USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 237 hydrogens (2 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 Set 1.1: A 2 SER OG : rot 180:sc= 0.817 USER MOD Set 1.2: A 6 THR OG1 : rot -149:sc= 1.1 USER MOD Single : A 1 CYS N :NH3+ 134:sc= 0.0548 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0.527 K(o=0.53,f=-6.5!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 71:sc= 0.00404 USER MOD Single : A 14 GLN : amide:sc=-0.00549 X(o=-0.0055,f=-0.0055) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 176:sc= 1.24 (180deg=1.19) USER MOD Single : A 20 GLN : amide:sc= -0.183 X(o=-0.18,f=0) USER MOD Single : A 21 THR OG1 : rot 68:sc= 0.0557 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 71:sc= 1.21 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 THR OG1 : rot -75:sc= 0.265 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.165 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 17.248 22.224 14.045 1.00 0.00 N ATOM 2 CA CYS A 1 17.595 20.880 14.557 1.00 0.00 C ATOM 3 C CYS A 1 16.304 20.073 14.656 1.00 0.00 C ATOM 4 O CYS A 1 15.279 20.632 15.026 1.00 0.00 O ATOM 5 CB CYS A 1 18.367 20.935 15.894 1.00 0.00 C ATOM 6 SG CYS A 1 17.440 21.589 17.306 1.00 0.00 S ATOM 0 H1 CYS A 1 17.731 22.948 14.615 1.00 0.00 H new ATOM 0 H2 CYS A 1 17.550 22.306 13.053 1.00 0.00 H new ATOM 0 H3 CYS A 1 16.219 22.364 14.107 1.00 0.00 H new ATOM 0 HA CYS A 1 18.281 20.390 13.867 1.00 0.00 H new ATOM 0 HB2 CYS A 1 18.706 19.928 16.139 1.00 0.00 H new ATOM 0 HB3 CYS A 1 19.259 21.546 15.753 1.00 0.00 H new ATOM 11 N SER A 2 16.309 18.797 14.278 1.00 0.00 N ATOM 12 CA SER A 2 15.110 17.940 14.275 1.00 0.00 C ATOM 13 C SER A 2 14.534 17.599 15.654 1.00 0.00 C ATOM 14 O SER A 2 13.335 17.365 15.757 1.00 0.00 O ATOM 15 CB SER A 2 15.407 16.631 13.538 1.00 0.00 C ATOM 16 OG SER A 2 16.510 15.956 14.118 1.00 0.00 O ATOM 0 H SER A 2 17.151 18.317 13.960 1.00 0.00 H new ATOM 0 HA SER A 2 14.350 18.536 13.770 1.00 0.00 H new ATOM 0 HB2 SER A 2 14.528 15.987 13.566 1.00 0.00 H new ATOM 0 HB3 SER A 2 15.616 16.840 12.489 1.00 0.00 H new ATOM 0 HG SER A 2 16.677 15.123 13.630 1.00 0.00 H new ATOM 22 N ASN A 3 15.352 17.514 16.705 1.00 0.00 N ATOM 23 CA ASN A 3 14.925 17.174 18.067 1.00 0.00 C ATOM 24 C ASN A 3 15.991 17.603 19.097 1.00 0.00 C ATOM 25 O ASN A 3 17.039 18.142 18.738 1.00 0.00 O ATOM 26 CB ASN A 3 14.587 15.663 18.141 1.00 0.00 C ATOM 27 CG ASN A 3 15.748 14.755 17.797 1.00 0.00 C ATOM 28 OD1 ASN A 3 16.846 14.911 18.295 1.00 0.00 O ATOM 29 ND2 ASN A 3 15.545 13.759 16.968 1.00 0.00 N ATOM 0 H ASN A 3 16.355 17.684 16.632 1.00 0.00 H new ATOM 0 HA ASN A 3 14.019 17.725 18.320 1.00 0.00 H new ATOM 0 HB2 ASN A 3 14.241 15.428 19.147 1.00 0.00 H new ATOM 0 HB3 ASN A 3 13.761 15.452 17.462 1.00 0.00 H new ATOM 0 HD21 ASN A 3 16.307 13.119 16.743 1.00 0.00 H new ATOM 0 HD22 ASN A 3 14.625 13.624 16.548 1.00 0.00 H new ATOM 36 N LEU A 4 15.720 17.363 20.385 1.00 0.00 N ATOM 37 CA LEU A 4 16.627 17.647 21.498 1.00 0.00 C ATOM 38 C LEU A 4 18.012 17.015 21.285 1.00 0.00 C ATOM 39 O LEU A 4 19.019 17.714 21.368 1.00 0.00 O ATOM 40 CB LEU A 4 16.009 17.149 22.824 1.00 0.00 C ATOM 41 CG LEU A 4 14.774 17.939 23.309 1.00 0.00 C ATOM 42 CD1 LEU A 4 14.094 17.190 24.455 1.00 0.00 C ATOM 43 CD2 LEU A 4 15.146 19.337 23.813 1.00 0.00 C ATOM 0 H LEU A 4 14.836 16.954 20.688 1.00 0.00 H new ATOM 0 HA LEU A 4 16.765 18.727 21.546 1.00 0.00 H new ATOM 0 HB2 LEU A 4 15.728 16.103 22.705 1.00 0.00 H new ATOM 0 HB3 LEU A 4 16.773 17.188 23.600 1.00 0.00 H new ATOM 0 HG LEU A 4 14.105 18.039 22.454 1.00 0.00 H new ATOM 0 HD11 LEU A 4 13.224 17.753 24.792 1.00 0.00 H new ATOM 0 HD12 LEU A 4 13.778 16.206 24.109 1.00 0.00 H new ATOM 0 HD13 LEU A 4 14.795 17.076 25.282 1.00 0.00 H new ATOM 0 HD21 LEU A 4 14.246 19.856 24.144 1.00 0.00 H new ATOM 0 HD22 LEU A 4 15.842 19.250 24.647 1.00 0.00 H new ATOM 0 HD23 LEU A 4 15.615 19.902 23.007 1.00 0.00 H new ATOM 55 N SER A 5 18.065 15.716 20.972 1.00 0.00 N ATOM 56 CA SER A 5 19.301 14.974 20.733 1.00 0.00 C ATOM 57 C SER A 5 20.137 15.550 19.587 1.00 0.00 C ATOM 58 O SER A 5 21.327 15.776 19.791 1.00 0.00 O ATOM 59 CB SER A 5 19.009 13.482 20.507 1.00 0.00 C ATOM 60 OG SER A 5 18.240 12.977 21.587 1.00 0.00 O ATOM 0 H SER A 5 17.228 15.141 20.876 1.00 0.00 H new ATOM 0 HA SER A 5 19.904 15.081 21.635 1.00 0.00 H new ATOM 0 HB2 SER A 5 18.471 13.345 19.569 1.00 0.00 H new ATOM 0 HB3 SER A 5 19.943 12.927 20.422 1.00 0.00 H new ATOM 0 HG SER A 5 18.054 12.026 21.440 1.00 0.00 H new ATOM 66 N THR A 6 19.553 15.841 18.418 1.00 0.00 N ATOM 67 CA THR A 6 20.322 16.450 17.320 1.00 0.00 C ATOM 68 C THR A 6 20.826 17.838 17.715 1.00 0.00 C ATOM 69 O THR A 6 21.938 18.196 17.333 1.00 0.00 O ATOM 70 CB THR A 6 19.595 16.453 15.955 1.00 0.00 C ATOM 71 OG1 THR A 6 18.337 17.095 15.974 1.00 0.00 O ATOM 72 CG2 THR A 6 19.371 15.026 15.458 1.00 0.00 C ATOM 0 H THR A 6 18.570 15.670 18.208 1.00 0.00 H new ATOM 0 HA THR A 6 21.185 15.803 17.162 1.00 0.00 H new ATOM 0 HB THR A 6 20.254 17.013 15.292 1.00 0.00 H new ATOM 0 HG1 THR A 6 17.743 16.671 15.320 1.00 0.00 H new ATOM 0 HG21 THR A 6 18.858 15.052 14.497 1.00 0.00 H new ATOM 0 HG22 THR A 6 20.333 14.526 15.343 1.00 0.00 H new ATOM 0 HG23 THR A 6 18.762 14.481 16.179 1.00 0.00 H new ATOM 80 N CYS A 7 20.059 18.605 18.500 1.00 0.00 N ATOM 81 CA CYS A 7 20.507 19.930 18.974 1.00 0.00 C ATOM 82 C CYS A 7 21.692 19.768 19.941 1.00 0.00 C ATOM 83 O CYS A 7 22.684 20.481 19.824 1.00 0.00 O ATOM 84 CB CYS A 7 19.343 20.707 19.588 1.00 0.00 C ATOM 85 SG CYS A 7 18.846 22.181 18.662 1.00 0.00 S ATOM 0 H CYS A 7 19.129 18.337 18.822 1.00 0.00 H new ATOM 0 HA CYS A 7 20.858 20.520 18.127 1.00 0.00 H new ATOM 0 HB2 CYS A 7 18.484 20.041 19.673 1.00 0.00 H new ATOM 0 HB3 CYS A 7 19.617 21.005 20.600 1.00 0.00 H new ATOM 90 N VAL A 8 21.622 18.808 20.872 1.00 0.00 N ATOM 91 CA VAL A 8 22.691 18.486 21.843 1.00 0.00 C ATOM 92 C VAL A 8 23.940 18.032 21.074 1.00 0.00 C ATOM 93 O VAL A 8 25.020 18.523 21.386 1.00 0.00 O ATOM 94 CB VAL A 8 22.252 17.448 22.910 1.00 0.00 C ATOM 95 CG1 VAL A 8 23.432 16.935 23.758 1.00 0.00 C ATOM 96 CG2 VAL A 8 21.252 18.100 23.884 1.00 0.00 C ATOM 0 H VAL A 8 20.800 18.214 20.979 1.00 0.00 H new ATOM 0 HA VAL A 8 22.923 19.388 22.410 1.00 0.00 H new ATOM 0 HB VAL A 8 21.812 16.613 22.365 1.00 0.00 H new ATOM 0 HG11 VAL A 8 23.068 16.212 24.488 1.00 0.00 H new ATOM 0 HG12 VAL A 8 24.166 16.457 23.109 1.00 0.00 H new ATOM 0 HG13 VAL A 8 23.898 17.772 24.278 1.00 0.00 H new ATOM 0 HG21 VAL A 8 20.945 17.370 24.633 1.00 0.00 H new ATOM 0 HG22 VAL A 8 21.726 18.949 24.378 1.00 0.00 H new ATOM 0 HG23 VAL A 8 20.377 18.443 23.332 1.00 0.00 H new ATOM 106 N LEU A 9 23.804 17.162 20.058 1.00 0.00 N ATOM 107 CA LEU A 9 24.925 16.708 19.235 1.00 0.00 C ATOM 108 C LEU A 9 25.608 17.932 18.607 1.00 0.00 C ATOM 109 O LEU A 9 26.823 18.052 18.691 1.00 0.00 O ATOM 110 CB LEU A 9 24.462 15.665 18.188 1.00 0.00 C ATOM 111 CG LEU A 9 24.151 14.273 18.779 1.00 0.00 C ATOM 112 CD1 LEU A 9 23.478 13.415 17.709 1.00 0.00 C ATOM 113 CD2 LEU A 9 25.406 13.534 19.248 1.00 0.00 C ATOM 0 H LEU A 9 22.908 16.756 19.788 1.00 0.00 H new ATOM 0 HA LEU A 9 25.660 16.194 19.854 1.00 0.00 H new ATOM 0 HB2 LEU A 9 23.571 16.042 17.685 1.00 0.00 H new ATOM 0 HB3 LEU A 9 25.237 15.560 17.428 1.00 0.00 H new ATOM 0 HG LEU A 9 23.505 14.432 19.642 1.00 0.00 H new ATOM 0 HD11 LEU A 9 23.255 12.430 18.119 1.00 0.00 H new ATOM 0 HD12 LEU A 9 22.552 13.893 17.389 1.00 0.00 H new ATOM 0 HD13 LEU A 9 24.146 13.309 16.854 1.00 0.00 H new ATOM 0 HD21 LEU A 9 25.126 12.562 19.654 1.00 0.00 H new ATOM 0 HD22 LEU A 9 26.082 13.394 18.405 1.00 0.00 H new ATOM 0 HD23 LEU A 9 25.906 14.119 20.020 1.00 0.00 H new ATOM 125 N GLY A 10 24.823 18.886 18.099 1.00 0.00 N ATOM 126 CA GLY A 10 25.326 20.135 17.521 1.00 0.00 C ATOM 127 C GLY A 10 26.160 20.911 18.551 1.00 0.00 C ATOM 128 O GLY A 10 27.240 21.409 18.238 1.00 0.00 O ATOM 0 H GLY A 10 23.806 18.811 18.077 1.00 0.00 H new ATOM 0 HA2 GLY A 10 25.934 19.917 16.643 1.00 0.00 H new ATOM 0 HA3 GLY A 10 24.490 20.749 17.185 1.00 0.00 H new ATOM 132 N LYS A 11 25.677 20.999 19.800 1.00 0.00 N ATOM 133 CA LYS A 11 26.377 21.664 20.908 1.00 0.00 C ATOM 134 C LYS A 11 27.683 20.926 21.235 1.00 0.00 C ATOM 135 O LYS A 11 28.694 21.580 21.465 1.00 0.00 O ATOM 136 CB LYS A 11 25.514 21.766 22.183 1.00 0.00 C ATOM 137 CG LYS A 11 24.340 22.746 22.081 1.00 0.00 C ATOM 138 CD LYS A 11 23.716 22.915 23.474 1.00 0.00 C ATOM 139 CE LYS A 11 22.517 23.869 23.467 1.00 0.00 C ATOM 140 NZ LYS A 11 22.219 24.339 24.839 1.00 0.00 N ATOM 0 H LYS A 11 24.776 20.604 20.072 1.00 0.00 H new ATOM 0 HA LYS A 11 26.593 22.679 20.574 1.00 0.00 H new ATOM 0 HB2 LYS A 11 25.125 20.777 22.423 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.151 22.068 23.014 1.00 0.00 H new ATOM 0 HG2 LYS A 11 24.683 23.708 21.702 1.00 0.00 H new ATOM 0 HG3 LYS A 11 23.596 22.373 21.377 1.00 0.00 H new ATOM 0 HD2 LYS A 11 23.399 21.941 23.848 1.00 0.00 H new ATOM 0 HD3 LYS A 11 24.471 23.291 24.164 1.00 0.00 H new ATOM 0 HE2 LYS A 11 22.728 24.722 22.822 1.00 0.00 H new ATOM 0 HE3 LYS A 11 21.645 23.363 23.052 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 21.404 24.984 24.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 21.997 23.523 25.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 23.046 24.840 25.222 1.00 0.00 H new ATOM 154 N LEU A 12 27.677 19.592 21.256 1.00 0.00 N ATOM 155 CA LEU A 12 28.867 18.789 21.501 1.00 0.00 C ATOM 156 C LEU A 12 29.859 19.030 20.353 1.00 0.00 C ATOM 157 O LEU A 12 31.028 19.294 20.627 1.00 0.00 O ATOM 158 CB LEU A 12 28.517 17.292 21.656 1.00 0.00 C ATOM 159 CG LEU A 12 27.717 16.979 22.930 1.00 0.00 C ATOM 160 CD1 LEU A 12 27.319 15.495 22.935 1.00 0.00 C ATOM 161 CD2 LEU A 12 28.502 17.263 24.221 1.00 0.00 C ATOM 0 H LEU A 12 26.835 19.037 21.101 1.00 0.00 H new ATOM 0 HA LEU A 12 29.327 19.090 22.442 1.00 0.00 H new ATOM 0 HB2 LEU A 12 27.943 16.969 20.787 1.00 0.00 H new ATOM 0 HB3 LEU A 12 29.439 16.710 21.663 1.00 0.00 H new ATOM 0 HG LEU A 12 26.844 17.632 22.914 1.00 0.00 H new ATOM 0 HD11 LEU A 12 26.752 15.274 23.839 1.00 0.00 H new ATOM 0 HD12 LEU A 12 26.706 15.280 22.060 1.00 0.00 H new ATOM 0 HD13 LEU A 12 28.217 14.877 22.910 1.00 0.00 H new ATOM 0 HD21 LEU A 12 27.882 17.022 25.084 1.00 0.00 H new ATOM 0 HD22 LEU A 12 29.404 16.652 24.240 1.00 0.00 H new ATOM 0 HD23 LEU A 12 28.777 18.317 24.255 1.00 0.00 H new ATOM 173 N SER A 13 29.413 19.068 19.079 1.00 0.00 N ATOM 174 CA SER A 13 30.282 19.366 17.942 1.00 0.00 C ATOM 175 C SER A 13 30.912 20.742 18.117 1.00 0.00 C ATOM 176 O SER A 13 32.098 20.888 17.824 1.00 0.00 O ATOM 177 CB SER A 13 29.528 19.224 16.596 1.00 0.00 C ATOM 178 OG SER A 13 29.121 17.886 16.354 1.00 0.00 O ATOM 0 H SER A 13 28.442 18.892 18.820 1.00 0.00 H new ATOM 0 HA SER A 13 31.088 18.633 17.913 1.00 0.00 H new ATOM 0 HB2 SER A 13 28.653 19.874 16.600 1.00 0.00 H new ATOM 0 HB3 SER A 13 30.171 19.560 15.783 1.00 0.00 H new ATOM 0 HG SER A 13 28.390 17.651 16.963 1.00 0.00 H new ATOM 184 N GLN A 14 30.158 21.729 18.623 1.00 0.00 N ATOM 185 CA GLN A 14 30.604 23.107 18.859 1.00 0.00 C ATOM 186 C GLN A 14 31.679 23.099 19.963 1.00 0.00 C ATOM 187 O GLN A 14 32.749 23.664 19.748 1.00 0.00 O ATOM 188 CB GLN A 14 29.421 24.023 19.187 1.00 0.00 C ATOM 189 CG GLN A 14 29.789 25.505 19.335 1.00 0.00 C ATOM 190 CD GLN A 14 30.094 26.180 18.000 1.00 0.00 C ATOM 191 OE1 GLN A 14 31.214 26.191 17.518 1.00 0.00 O ATOM 192 NE2 GLN A 14 29.119 26.795 17.359 1.00 0.00 N ATOM 0 H GLN A 14 29.184 21.582 18.889 1.00 0.00 H new ATOM 0 HA GLN A 14 31.050 23.515 17.952 1.00 0.00 H new ATOM 0 HB2 GLN A 14 28.672 23.924 18.402 1.00 0.00 H new ATOM 0 HB3 GLN A 14 28.959 23.682 20.113 1.00 0.00 H new ATOM 0 HG2 GLN A 14 28.968 26.031 19.822 1.00 0.00 H new ATOM 0 HG3 GLN A 14 30.657 25.595 19.988 1.00 0.00 H new ATOM 0 HE21 GLN A 14 28.175 26.797 17.746 1.00 0.00 H new ATOM 0 HE22 GLN A 14 29.309 27.269 16.476 1.00 0.00 H new ATOM 201 N GLU A 15 31.451 22.426 21.111 1.00 0.00 N ATOM 202 CA GLU A 15 32.436 22.323 22.203 1.00 0.00 C ATOM 203 C GLU A 15 33.720 21.674 21.651 1.00 0.00 C ATOM 204 O GLU A 15 34.820 22.179 21.871 1.00 0.00 O ATOM 205 CB GLU A 15 31.902 21.527 23.410 1.00 0.00 C ATOM 206 CG GLU A 15 30.936 22.278 24.344 1.00 0.00 C ATOM 207 CD GLU A 15 31.618 23.356 25.213 1.00 0.00 C ATOM 208 OE1 GLU A 15 31.681 24.520 24.752 1.00 0.00 O ATOM 209 OE2 GLU A 15 32.048 23.073 26.359 1.00 0.00 O ATOM 0 H GLU A 15 30.576 21.939 21.305 1.00 0.00 H new ATOM 0 HA GLU A 15 32.646 23.328 22.569 1.00 0.00 H new ATOM 0 HB2 GLU A 15 31.395 20.637 23.037 1.00 0.00 H new ATOM 0 HB3 GLU A 15 32.753 21.186 23.999 1.00 0.00 H new ATOM 0 HG2 GLU A 15 30.158 22.748 23.743 1.00 0.00 H new ATOM 0 HG3 GLU A 15 30.443 21.557 24.997 1.00 0.00 H new ATOM 216 N LEU A 16 33.595 20.568 20.905 1.00 0.00 N ATOM 217 CA LEU A 16 34.711 19.863 20.267 1.00 0.00 C ATOM 218 C LEU A 16 35.429 20.841 19.314 1.00 0.00 C ATOM 219 O LEU A 16 36.657 20.871 19.319 1.00 0.00 O ATOM 220 CB LEU A 16 34.220 18.583 19.534 1.00 0.00 C ATOM 221 CG LEU A 16 33.787 17.439 20.481 1.00 0.00 C ATOM 222 CD1 LEU A 16 33.097 16.337 19.662 1.00 0.00 C ATOM 223 CD2 LEU A 16 34.976 16.789 21.215 1.00 0.00 C ATOM 0 H LEU A 16 32.692 20.129 20.725 1.00 0.00 H new ATOM 0 HA LEU A 16 35.419 19.526 21.024 1.00 0.00 H new ATOM 0 HB2 LEU A 16 33.380 18.845 18.891 1.00 0.00 H new ATOM 0 HB3 LEU A 16 35.017 18.221 18.885 1.00 0.00 H new ATOM 0 HG LEU A 16 33.120 17.881 21.221 1.00 0.00 H new ATOM 0 HD11 LEU A 16 32.790 15.529 20.326 1.00 0.00 H new ATOM 0 HD12 LEU A 16 32.220 16.750 19.163 1.00 0.00 H new ATOM 0 HD13 LEU A 16 33.791 15.950 18.916 1.00 0.00 H new ATOM 0 HD21 LEU A 16 34.611 15.993 21.865 1.00 0.00 H new ATOM 0 HD22 LEU A 16 35.670 16.372 20.485 1.00 0.00 H new ATOM 0 HD23 LEU A 16 35.489 17.541 21.815 1.00 0.00 H new ATOM 235 N HIS A 17 34.701 21.662 18.552 1.00 0.00 N ATOM 236 CA HIS A 17 35.326 22.584 17.633 1.00 0.00 C ATOM 237 C HIS A 17 36.112 23.642 18.422 1.00 0.00 C ATOM 238 O HIS A 17 37.183 24.040 17.968 1.00 0.00 O ATOM 239 CB HIS A 17 34.312 23.161 16.616 1.00 0.00 C ATOM 240 CG HIS A 17 34.993 23.497 15.307 1.00 0.00 C ATOM 241 ND1 HIS A 17 35.626 24.681 14.983 1.00 0.00 N ATOM 242 CD2 HIS A 17 35.215 22.623 14.273 1.00 0.00 C ATOM 243 CE1 HIS A 17 36.169 24.536 13.761 1.00 0.00 C ATOM 244 NE2 HIS A 17 35.954 23.297 13.296 1.00 0.00 N ATOM 0 H HIS A 17 33.682 21.698 18.562 1.00 0.00 H new ATOM 0 HA HIS A 17 36.049 22.053 17.014 1.00 0.00 H new ATOM 0 HB2 HIS A 17 33.515 22.438 16.441 1.00 0.00 H new ATOM 0 HB3 HIS A 17 33.846 24.056 17.029 1.00 0.00 H new ATOM 0 HD2 HIS A 17 34.879 21.598 14.223 1.00 0.00 H new ATOM 0 HE1 HIS A 17 36.703 25.309 13.229 1.00 0.00 H new ATOM 0 HE2 HIS A 17 36.269 22.919 12.402 1.00 0.00 H new ATOM 252 N LYS A 18 35.598 24.096 19.583 1.00 0.00 N ATOM 253 CA LYS A 18 36.292 25.105 20.392 1.00 0.00 C ATOM 254 C LYS A 18 37.629 24.501 20.784 1.00 0.00 C ATOM 255 O LYS A 18 38.654 25.157 20.639 1.00 0.00 O ATOM 256 CB LYS A 18 35.526 25.485 21.678 1.00 0.00 C ATOM 257 CG LYS A 18 34.250 26.323 21.534 1.00 0.00 C ATOM 258 CD LYS A 18 33.644 26.520 22.940 1.00 0.00 C ATOM 259 CE LYS A 18 32.275 27.210 22.923 1.00 0.00 C ATOM 260 NZ LYS A 18 31.672 27.165 24.274 1.00 0.00 N ATOM 0 H LYS A 18 34.711 23.780 19.975 1.00 0.00 H new ATOM 0 HA LYS A 18 36.388 26.018 19.805 1.00 0.00 H new ATOM 0 HB2 LYS A 18 35.263 24.562 22.195 1.00 0.00 H new ATOM 0 HB3 LYS A 18 36.212 26.030 22.327 1.00 0.00 H new ATOM 0 HG2 LYS A 18 34.477 27.287 21.079 1.00 0.00 H new ATOM 0 HG3 LYS A 18 33.537 25.822 20.879 1.00 0.00 H new ATOM 0 HD2 LYS A 18 33.547 25.549 23.425 1.00 0.00 H new ATOM 0 HD3 LYS A 18 34.332 27.110 23.545 1.00 0.00 H new ATOM 0 HE2 LYS A 18 32.383 28.245 22.598 1.00 0.00 H new ATOM 0 HE3 LYS A 18 31.619 26.718 22.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.776 27.693 24.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 31.491 26.176 24.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 32.325 27.594 24.960 1.00 0.00 H new ATOM 274 N LEU A 19 37.614 23.241 21.238 1.00 0.00 N ATOM 275 CA LEU A 19 38.821 22.480 21.593 1.00 0.00 C ATOM 276 C LEU A 19 39.745 22.394 20.379 1.00 0.00 C ATOM 277 O LEU A 19 40.928 22.673 20.528 1.00 0.00 O ATOM 278 CB LEU A 19 38.476 21.102 22.189 1.00 0.00 C ATOM 279 CG LEU A 19 37.654 21.112 23.493 1.00 0.00 C ATOM 280 CD1 LEU A 19 37.286 19.680 23.886 1.00 0.00 C ATOM 281 CD2 LEU A 19 38.396 21.747 24.667 1.00 0.00 C ATOM 0 H LEU A 19 36.751 22.713 21.371 1.00 0.00 H new ATOM 0 HA LEU A 19 39.357 23.007 22.383 1.00 0.00 H new ATOM 0 HB2 LEU A 19 37.924 20.533 21.440 1.00 0.00 H new ATOM 0 HB3 LEU A 19 39.407 20.566 22.375 1.00 0.00 H new ATOM 0 HG LEU A 19 36.767 21.712 23.288 1.00 0.00 H new ATOM 0 HD11 LEU A 19 36.705 19.694 24.808 1.00 0.00 H new ATOM 0 HD12 LEU A 19 36.695 19.225 23.091 1.00 0.00 H new ATOM 0 HD13 LEU A 19 38.196 19.099 24.039 1.00 0.00 H new ATOM 0 HD21 LEU A 19 37.763 21.722 25.554 1.00 0.00 H new ATOM 0 HD22 LEU A 19 39.314 21.191 24.861 1.00 0.00 H new ATOM 0 HD23 LEU A 19 38.642 22.781 24.425 1.00 0.00 H new ATOM 293 N GLN A 20 39.235 22.087 19.183 1.00 0.00 N ATOM 294 CA GLN A 20 40.039 22.039 17.957 1.00 0.00 C ATOM 295 C GLN A 20 40.746 23.394 17.756 1.00 0.00 C ATOM 296 O GLN A 20 41.928 23.408 17.427 1.00 0.00 O ATOM 297 CB GLN A 20 39.191 21.614 16.727 1.00 0.00 C ATOM 298 CG GLN A 20 38.817 20.107 16.700 1.00 0.00 C ATOM 299 CD GLN A 20 37.953 19.719 15.494 1.00 0.00 C ATOM 300 OE1 GLN A 20 37.018 18.934 15.566 1.00 0.00 O ATOM 301 NE2 GLN A 20 38.252 20.213 14.312 1.00 0.00 N ATOM 0 H GLN A 20 38.250 21.864 19.037 1.00 0.00 H new ATOM 0 HA GLN A 20 40.805 21.270 18.061 1.00 0.00 H new ATOM 0 HB2 GLN A 20 38.275 22.204 16.710 1.00 0.00 H new ATOM 0 HB3 GLN A 20 39.743 21.856 15.819 1.00 0.00 H new ATOM 0 HG2 GLN A 20 39.731 19.513 16.690 1.00 0.00 H new ATOM 0 HG3 GLN A 20 38.283 19.855 17.617 1.00 0.00 H new ATOM 0 HE21 GLN A 20 39.026 20.870 14.215 1.00 0.00 H new ATOM 0 HE22 GLN A 20 37.710 19.939 13.493 1.00 0.00 H new ATOM 310 N THR A 21 40.043 24.524 17.919 1.00 0.00 N ATOM 311 CA THR A 21 40.586 25.871 17.690 1.00 0.00 C ATOM 312 C THR A 21 41.681 26.119 18.734 1.00 0.00 C ATOM 313 O THR A 21 42.727 26.666 18.390 1.00 0.00 O ATOM 314 CB THR A 21 39.472 26.948 17.726 1.00 0.00 C ATOM 315 OG1 THR A 21 38.501 26.710 16.722 1.00 0.00 O ATOM 316 CG2 THR A 21 40.012 28.343 17.408 1.00 0.00 C ATOM 0 H THR A 21 39.068 24.528 18.218 1.00 0.00 H new ATOM 0 HA THR A 21 41.020 25.940 16.692 1.00 0.00 H new ATOM 0 HB THR A 21 39.058 26.895 18.733 1.00 0.00 H new ATOM 0 HG1 THR A 21 38.000 25.896 16.938 1.00 0.00 H new ATOM 0 HG21 THR A 21 39.197 29.066 17.445 1.00 0.00 H new ATOM 0 HG22 THR A 21 40.771 28.615 18.141 1.00 0.00 H new ATOM 0 HG23 THR A 21 40.453 28.344 16.411 1.00 0.00 H new ATOM 324 N TYR A 22 41.448 25.763 20.010 1.00 0.00 N ATOM 325 CA TYR A 22 42.428 25.962 21.083 1.00 0.00 C ATOM 326 C TYR A 22 43.683 25.145 20.755 1.00 0.00 C ATOM 327 O TYR A 22 44.780 25.689 20.782 1.00 0.00 O ATOM 328 CB TYR A 22 41.876 25.534 22.459 1.00 0.00 C ATOM 329 CG TYR A 22 40.620 26.216 22.977 1.00 0.00 C ATOM 330 CD1 TYR A 22 40.338 27.565 22.684 1.00 0.00 C ATOM 331 CD2 TYR A 22 39.750 25.485 23.806 1.00 0.00 C ATOM 332 CE1 TYR A 22 39.173 28.170 23.201 1.00 0.00 C ATOM 333 CE2 TYR A 22 38.569 26.070 24.294 1.00 0.00 C ATOM 334 CZ TYR A 22 38.276 27.412 23.986 1.00 0.00 C ATOM 335 OH TYR A 22 37.164 27.990 24.512 1.00 0.00 O ATOM 0 H TYR A 22 40.578 25.331 20.321 1.00 0.00 H new ATOM 0 HA TYR A 22 42.661 27.025 21.143 1.00 0.00 H new ATOM 0 HB2 TYR A 22 41.680 24.462 22.420 1.00 0.00 H new ATOM 0 HB3 TYR A 22 42.665 25.687 23.196 1.00 0.00 H new ATOM 0 HD1 TYR A 22 41.013 28.136 22.064 1.00 0.00 H new ATOM 0 HD2 TYR A 22 39.992 24.466 24.070 1.00 0.00 H new ATOM 0 HE1 TYR A 22 38.967 29.210 22.997 1.00 0.00 H new ATOM 0 HE2 TYR A 22 37.889 25.492 24.903 1.00 0.00 H new ATOM 0 HH TYR A 22 36.659 27.323 25.023 1.00 0.00 H new ATOM 345 N LEU A 23 43.520 23.869 20.385 1.00 0.00 N ATOM 346 CA LEU A 23 44.598 22.960 19.978 1.00 0.00 C ATOM 347 C LEU A 23 45.374 23.540 18.786 1.00 0.00 C ATOM 348 O LEU A 23 46.591 23.652 18.875 1.00 0.00 O ATOM 349 CB LEU A 23 44.028 21.568 19.633 1.00 0.00 C ATOM 350 CG LEU A 23 43.538 20.738 20.833 1.00 0.00 C ATOM 351 CD1 LEU A 23 42.728 19.536 20.332 1.00 0.00 C ATOM 352 CD2 LEU A 23 44.700 20.209 21.677 1.00 0.00 C ATOM 0 H LEU A 23 42.602 23.426 20.360 1.00 0.00 H new ATOM 0 HA LEU A 23 45.290 22.850 20.813 1.00 0.00 H new ATOM 0 HB2 LEU A 23 43.198 21.696 18.939 1.00 0.00 H new ATOM 0 HB3 LEU A 23 44.796 20.999 19.109 1.00 0.00 H new ATOM 0 HG LEU A 23 42.926 21.395 21.451 1.00 0.00 H new ATOM 0 HD11 LEU A 23 42.382 18.950 21.183 1.00 0.00 H new ATOM 0 HD12 LEU A 23 41.869 19.889 19.761 1.00 0.00 H new ATOM 0 HD13 LEU A 23 43.356 18.914 19.695 1.00 0.00 H new ATOM 0 HD21 LEU A 23 44.308 19.629 22.513 1.00 0.00 H new ATOM 0 HD22 LEU A 23 45.337 19.574 21.062 1.00 0.00 H new ATOM 0 HD23 LEU A 23 45.283 21.047 22.059 1.00 0.00 H new ATOM 364 N ALA A 24 44.698 23.943 17.706 1.00 0.00 N ATOM 365 CA ALA A 24 45.302 24.562 16.522 1.00 0.00 C ATOM 366 C ALA A 24 46.095 25.836 16.855 1.00 0.00 C ATOM 367 O ALA A 24 47.180 26.053 16.319 1.00 0.00 O ATOM 368 CB ALA A 24 44.190 24.842 15.501 1.00 0.00 C ATOM 0 H ALA A 24 43.686 23.845 17.629 1.00 0.00 H new ATOM 0 HA ALA A 24 46.031 23.870 16.100 1.00 0.00 H new ATOM 0 HB1 ALA A 24 44.620 25.303 14.612 1.00 0.00 H new ATOM 0 HB2 ALA A 24 43.705 23.906 15.225 1.00 0.00 H new ATOM 0 HB3 ALA A 24 43.455 25.516 15.940 1.00 0.00 H new ATOM 374 N THR A 25 45.576 26.679 17.750 1.00 0.00 N ATOM 375 CA THR A 25 46.265 27.906 18.193 1.00 0.00 C ATOM 376 C THR A 25 47.516 27.538 19.003 1.00 0.00 C ATOM 377 O THR A 25 48.582 28.131 18.835 1.00 0.00 O ATOM 378 CB THR A 25 45.339 28.823 19.009 1.00 0.00 C ATOM 379 OG1 THR A 25 44.115 29.063 18.337 1.00 0.00 O ATOM 380 CG2 THR A 25 45.968 30.200 19.228 1.00 0.00 C ATOM 0 H THR A 25 44.668 26.536 18.191 1.00 0.00 H new ATOM 0 HA THR A 25 46.563 28.463 17.305 1.00 0.00 H new ATOM 0 HB THR A 25 45.175 28.304 19.954 1.00 0.00 H new ATOM 0 HG1 THR A 25 43.575 28.245 18.339 1.00 0.00 H new ATOM 0 HG21 THR A 25 45.287 30.823 19.808 1.00 0.00 H new ATOM 0 HG22 THR A 25 46.908 30.089 19.769 1.00 0.00 H new ATOM 0 HG23 THR A 25 46.158 30.671 18.263 1.00 0.00 H new ATOM 388 N ASN A 26 47.422 26.509 19.855 1.00 0.00 N ATOM 389 CA ASN A 26 48.538 26.034 20.674 1.00 0.00 C ATOM 390 C ASN A 26 49.650 25.366 19.830 1.00 0.00 C ATOM 391 O ASN A 26 50.825 25.694 20.011 1.00 0.00 O ATOM 392 CB ASN A 26 47.992 25.092 21.766 1.00 0.00 C ATOM 393 CG ASN A 26 49.051 24.727 22.786 1.00 0.00 C ATOM 394 OD1 ASN A 26 49.704 23.705 22.693 1.00 0.00 O ATOM 395 ND2 ASN A 26 49.293 25.582 23.754 1.00 0.00 N ATOM 0 H ASN A 26 46.561 25.980 19.994 1.00 0.00 H new ATOM 0 HA ASN A 26 49.014 26.892 21.148 1.00 0.00 H new ATOM 0 HB2 ASN A 26 47.153 25.571 22.271 1.00 0.00 H new ATOM 0 HB3 ASN A 26 47.608 24.184 21.302 1.00 0.00 H new ATOM 0 HD21 ASN A 26 50.031 25.390 24.431 1.00 0.00 H new ATOM 0 HD22 ASN A 26 48.743 26.438 23.828 1.00 0.00 H new ATOM 402 N THR A 27 49.309 24.472 18.898 1.00 0.00 N ATOM 403 CA THR A 27 50.274 23.819 18.021 1.00 0.00 C ATOM 404 C THR A 27 50.881 24.789 16.998 1.00 0.00 C ATOM 405 O THR A 27 52.069 24.720 16.717 1.00 0.00 O ATOM 406 CB THR A 27 49.656 22.608 17.270 1.00 0.00 C ATOM 407 OG1 THR A 27 48.496 22.977 16.573 1.00 0.00 O ATOM 408 CG2 THR A 27 49.280 21.494 18.242 1.00 0.00 C ATOM 0 H THR A 27 48.345 24.181 18.733 1.00 0.00 H new ATOM 0 HA THR A 27 51.068 23.460 18.677 1.00 0.00 H new ATOM 0 HB THR A 27 50.414 22.257 16.570 1.00 0.00 H new ATOM 0 HG1 THR A 27 47.758 23.097 17.206 1.00 0.00 H new ATOM 0 HG21 THR A 27 48.850 20.659 17.689 1.00 0.00 H new ATOM 0 HG22 THR A 27 50.171 21.158 18.772 1.00 0.00 H new ATOM 0 HG23 THR A 27 48.550 21.868 18.960 1.00 0.00 H new ATOM 416 N GLY A 28 50.098 25.700 16.413 1.00 0.00 N ATOM 417 CA GLY A 28 50.588 26.664 15.403 1.00 0.00 C ATOM 418 C GLY A 28 51.265 27.935 15.897 1.00 0.00 C ATOM 419 O GLY A 28 52.196 28.439 15.266 1.00 0.00 O ATOM 0 H GLY A 28 49.104 25.796 16.621 1.00 0.00 H new ATOM 0 HA2 GLY A 28 51.292 26.141 14.756 1.00 0.00 H new ATOM 0 HA3 GLY A 28 49.741 26.956 14.782 1.00 0.00 H new ATOM 423 N SER A 29 50.819 28.467 17.044 1.00 0.00 N ATOM 424 CA SER A 29 51.355 29.725 17.614 1.00 0.00 C ATOM 425 C SER A 29 51.778 29.685 19.086 1.00 0.00 C ATOM 426 O SER A 29 52.603 30.491 19.498 1.00 0.00 O ATOM 427 CB SER A 29 50.304 30.814 17.499 1.00 0.00 C ATOM 428 OG SER A 29 49.841 31.015 16.182 1.00 0.00 O ATOM 0 H SER A 29 50.080 28.044 17.606 1.00 0.00 H new ATOM 0 HA SER A 29 52.259 29.908 17.033 1.00 0.00 H new ATOM 0 HB2 SER A 29 49.458 30.560 18.138 1.00 0.00 H new ATOM 0 HB3 SER A 29 50.719 31.749 17.876 1.00 0.00 H new ATOM 0 HG SER A 29 49.167 31.726 16.177 1.00 0.00 H new ATOM 434 N GLY A 30 51.304 28.734 19.899 1.00 0.00 N ATOM 435 CA GLY A 30 51.672 28.601 21.324 1.00 0.00 C ATOM 436 C GLY A 30 53.010 27.902 21.623 1.00 0.00 C ATOM 437 O GLY A 30 53.847 28.448 22.353 1.00 0.00 O ATOM 0 H GLY A 30 50.644 28.022 19.586 1.00 0.00 H new ATOM 0 HA2 GLY A 30 51.702 29.598 21.764 1.00 0.00 H new ATOM 0 HA3 GLY A 30 50.879 28.052 21.832 1.00 0.00 H new ATOM 441 N THR A 31 53.199 26.695 21.082 1.00 0.00 N ATOM 442 CA THR A 31 54.408 25.870 21.251 1.00 0.00 C ATOM 443 C THR A 31 55.731 26.368 20.642 1.00 0.00 C ATOM 444 O THR A 31 56.738 26.119 21.308 1.00 0.00 O ATOM 445 CB THR A 31 54.162 24.424 20.795 1.00 0.00 C ATOM 446 OG1 THR A 31 53.581 24.402 19.517 1.00 0.00 O ATOM 447 CG2 THR A 31 53.236 23.663 21.744 1.00 0.00 C ATOM 0 H THR A 31 52.495 26.247 20.495 1.00 0.00 H new ATOM 0 HA THR A 31 54.569 25.947 22.326 1.00 0.00 H new ATOM 0 HB THR A 31 55.138 23.938 20.787 1.00 0.00 H new ATOM 0 HG1 THR A 31 53.432 23.473 19.241 1.00 0.00 H new ATOM 0 HG21 THR A 31 53.094 22.647 21.377 1.00 0.00 H new ATOM 0 HG22 THR A 31 53.681 23.631 22.739 1.00 0.00 H new ATOM 0 HG23 THR A 31 52.272 24.168 21.794 1.00 0.00 H new ATOM 455 N PRO A 32 55.796 27.097 19.500 1.00 0.00 N ATOM 456 CA PRO A 32 57.061 27.638 18.948 1.00 0.00 C ATOM 457 C PRO A 32 57.797 28.668 19.822 1.00 0.00 C ATOM 458 O PRO A 32 58.940 28.970 19.465 1.00 0.00 O ATOM 459 CB PRO A 32 56.665 28.280 17.601 1.00 0.00 C ATOM 460 CG PRO A 32 55.330 27.631 17.238 1.00 0.00 C ATOM 461 CD PRO A 32 54.680 27.421 18.596 1.00 0.00 C ATOM 0 HA PRO A 32 57.778 26.820 18.871 1.00 0.00 H new ATOM 0 HB2 PRO A 32 56.567 29.362 17.692 1.00 0.00 H new ATOM 0 HB3 PRO A 32 57.418 28.091 16.836 1.00 0.00 H new ATOM 0 HG2 PRO A 32 54.728 28.275 16.596 1.00 0.00 H new ATOM 0 HG3 PRO A 32 55.469 26.690 16.706 1.00 0.00 H new ATOM 0 HD2 PRO A 32 54.152 28.316 18.924 1.00 0.00 H new ATOM 0 HD3 PRO A 32 53.949 26.613 18.564 1.00 0.00 H new HETATM 469 N NH2 A 33 57.180 29.196 20.900 1.00 0.00 N TER 472 NH2 A 33