USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 241 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 17 HIS : no HE2:sc= 0.922 K(o=1.7,f=-5.3!) USER MOD Set 1.2: A 20 GLN : amide:sc= 0.797 K(o=1.7,f=-3.4!) USER MOD Set 2.1: A 3 ASN : amide:sc= 0.746 K(o=1.4,f=0.84) USER MOD Set 2.2: A 5 SER OG : rot 180:sc= 0.0196 USER MOD Set 2.3: A 6 THR OG1 : rot 180:sc= 0.64 USER MOD Single : A 1 CYS N :NH3+ 143:sc= 0.0843 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0184 USER MOD Single : A 11 LYS NZ :NH3+ -165:sc= -0.0131 (180deg=-0.2) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.14) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 75:sc= 1.09 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 0.191 K(o=0.19,f=-3.4!) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.142 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 41.250 30.728 25.600 1.00 0.00 N ATOM 2 CA CYS A 1 41.988 29.451 25.418 1.00 0.00 C ATOM 3 C CYS A 1 43.445 29.668 25.827 1.00 0.00 C ATOM 4 O CYS A 1 43.968 30.753 25.585 1.00 0.00 O ATOM 5 CB CYS A 1 41.894 28.915 23.966 1.00 0.00 C ATOM 6 SG CYS A 1 43.006 27.533 23.548 1.00 0.00 S ATOM 0 H1 CYS A 1 40.553 30.838 24.836 1.00 0.00 H new ATOM 0 H2 CYS A 1 40.759 30.718 26.517 1.00 0.00 H new ATOM 0 H3 CYS A 1 41.920 31.523 25.575 1.00 0.00 H new ATOM 0 HA CYS A 1 41.529 28.691 26.051 1.00 0.00 H new ATOM 0 HB2 CYS A 1 40.868 28.597 23.784 1.00 0.00 H new ATOM 0 HB3 CYS A 1 42.099 29.739 23.282 1.00 0.00 H new ATOM 11 N SER A 2 44.081 28.655 26.427 1.00 0.00 N ATOM 12 CA SER A 2 45.460 28.695 26.939 1.00 0.00 C ATOM 13 C SER A 2 46.312 27.517 26.441 1.00 0.00 C ATOM 14 O SER A 2 47.246 27.740 25.677 1.00 0.00 O ATOM 15 CB SER A 2 45.424 28.759 28.470 1.00 0.00 C ATOM 16 OG SER A 2 44.637 27.687 28.970 1.00 0.00 O ATOM 0 H SER A 2 43.634 27.750 26.576 1.00 0.00 H new ATOM 0 HA SER A 2 45.944 29.591 26.550 1.00 0.00 H new ATOM 0 HB2 SER A 2 46.436 28.699 28.871 1.00 0.00 H new ATOM 0 HB3 SER A 2 45.008 29.712 28.795 1.00 0.00 H new ATOM 0 HG SER A 2 44.615 27.726 29.949 1.00 0.00 H new ATOM 22 N ASN A 3 45.997 26.280 26.833 1.00 0.00 N ATOM 23 CA ASN A 3 46.739 25.072 26.453 1.00 0.00 C ATOM 24 C ASN A 3 46.071 24.310 25.297 1.00 0.00 C ATOM 25 O ASN A 3 44.902 23.944 25.390 1.00 0.00 O ATOM 26 CB ASN A 3 46.903 24.172 27.683 1.00 0.00 C ATOM 27 CG ASN A 3 47.739 22.952 27.331 1.00 0.00 C ATOM 28 OD1 ASN A 3 48.758 23.054 26.670 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.312 21.769 27.694 1.00 0.00 N ATOM 0 H ASN A 3 45.200 26.084 27.438 1.00 0.00 H new ATOM 0 HA ASN A 3 47.720 25.378 26.089 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.380 24.729 28.489 1.00 0.00 H new ATOM 0 HB3 ASN A 3 45.924 23.859 28.047 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.832 20.934 27.424 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.459 21.682 28.247 1.00 0.00 H new ATOM 36 N LEU A 4 46.817 24.066 24.212 1.00 0.00 N ATOM 37 CA LEU A 4 46.359 23.410 22.975 1.00 0.00 C ATOM 38 C LEU A 4 45.592 22.103 23.201 1.00 0.00 C ATOM 39 O LEU A 4 44.427 22.029 22.805 1.00 0.00 O ATOM 40 CB LEU A 4 47.551 23.216 22.015 1.00 0.00 C ATOM 41 CG LEU A 4 48.176 24.523 21.494 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.450 24.204 20.715 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.231 25.291 20.567 1.00 0.00 C ATOM 0 H LEU A 4 47.801 24.331 24.168 1.00 0.00 H new ATOM 0 HA LEU A 4 45.629 24.078 22.518 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.322 22.639 22.526 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.221 22.622 21.163 1.00 0.00 H new ATOM 0 HG LEU A 4 48.388 25.145 22.364 1.00 0.00 H new ATOM 0 HD11 LEU A 4 49.892 25.129 20.346 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.160 23.698 21.370 1.00 0.00 H new ATOM 0 HD13 LEU A 4 49.209 23.556 19.872 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.718 26.205 20.227 1.00 0.00 H new ATOM 0 HD22 LEU A 4 46.982 24.670 19.706 1.00 0.00 H new ATOM 0 HD23 LEU A 4 46.319 25.546 21.107 1.00 0.00 H new ATOM 55 N SER A 5 46.201 21.071 23.804 1.00 0.00 N ATOM 56 CA SER A 5 45.541 19.778 24.056 1.00 0.00 C ATOM 57 C SER A 5 44.241 19.951 24.852 1.00 0.00 C ATOM 58 O SER A 5 43.196 19.430 24.453 1.00 0.00 O ATOM 59 CB SER A 5 46.489 18.792 24.741 1.00 0.00 C ATOM 60 OG SER A 5 47.083 19.353 25.900 1.00 0.00 O ATOM 0 H SER A 5 47.166 21.108 24.132 1.00 0.00 H new ATOM 0 HA SER A 5 45.273 19.357 23.087 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.941 17.890 25.013 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.269 18.492 24.041 1.00 0.00 H new ATOM 0 HG SER A 5 47.681 18.695 26.312 1.00 0.00 H new ATOM 66 N THR A 6 44.260 20.772 25.904 1.00 0.00 N ATOM 67 CA THR A 6 43.067 21.082 26.729 1.00 0.00 C ATOM 68 C THR A 6 41.988 21.754 25.881 1.00 0.00 C ATOM 69 O THR A 6 40.821 21.385 25.954 1.00 0.00 O ATOM 70 CB THR A 6 43.425 21.955 27.937 1.00 0.00 C ATOM 71 OG1 THR A 6 44.573 21.471 28.618 1.00 0.00 O ATOM 72 CG2 THR A 6 42.314 21.967 28.999 1.00 0.00 C ATOM 0 H THR A 6 45.105 21.249 26.218 1.00 0.00 H new ATOM 0 HA THR A 6 42.676 20.139 27.110 1.00 0.00 H new ATOM 0 HB THR A 6 43.588 22.947 27.516 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.771 22.054 29.380 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.616 22.599 29.834 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.396 22.358 28.561 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.141 20.952 29.356 1.00 0.00 H new ATOM 80 N CYS A 7 42.357 22.699 24.998 1.00 0.00 N ATOM 81 CA CYS A 7 41.416 23.355 24.110 1.00 0.00 C ATOM 82 C CYS A 7 40.815 22.387 23.048 1.00 0.00 C ATOM 83 O CYS A 7 39.682 22.652 22.623 1.00 0.00 O ATOM 84 CB CYS A 7 42.059 24.610 23.471 1.00 0.00 C ATOM 85 SG CYS A 7 42.410 25.940 24.673 1.00 0.00 S ATOM 0 H CYS A 7 43.319 23.020 24.890 1.00 0.00 H new ATOM 0 HA CYS A 7 40.569 23.683 24.712 1.00 0.00 H new ATOM 0 HB2 CYS A 7 42.988 24.322 22.978 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.394 24.996 22.698 1.00 0.00 H new ATOM 90 N VAL A 8 41.508 21.320 22.656 1.00 0.00 N ATOM 91 CA VAL A 8 40.971 20.297 21.728 1.00 0.00 C ATOM 92 C VAL A 8 39.996 19.455 22.515 1.00 0.00 C ATOM 93 O VAL A 8 38.913 19.152 22.031 1.00 0.00 O ATOM 94 CB VAL A 8 42.056 19.432 21.033 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.426 18.344 20.143 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.941 20.290 20.116 1.00 0.00 C ATOM 0 H VAL A 8 42.461 21.130 22.967 1.00 0.00 H new ATOM 0 HA VAL A 8 40.478 20.801 20.897 1.00 0.00 H new ATOM 0 HB VAL A 8 42.642 18.981 21.834 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.215 17.757 19.672 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.803 17.690 20.753 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.814 18.813 19.373 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.693 19.659 19.642 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.324 20.758 19.349 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.435 21.062 20.706 1.00 0.00 H new ATOM 106 N LEU A 9 40.337 19.076 23.766 1.00 0.00 N ATOM 107 CA LEU A 9 39.461 18.294 24.644 1.00 0.00 C ATOM 108 C LEU A 9 38.184 19.129 24.864 1.00 0.00 C ATOM 109 O LEU A 9 37.087 18.584 24.832 1.00 0.00 O ATOM 110 CB LEU A 9 40.198 17.940 25.968 1.00 0.00 C ATOM 111 CG LEU A 9 41.119 16.716 25.792 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.194 16.709 26.876 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.322 15.414 25.893 1.00 0.00 C ATOM 0 H LEU A 9 41.235 19.309 24.191 1.00 0.00 H new ATOM 0 HA LEU A 9 39.187 17.338 24.199 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.787 18.796 26.298 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.466 17.737 26.750 1.00 0.00 H new ATOM 0 HG LEU A 9 41.578 16.784 24.806 1.00 0.00 H new ATOM 0 HD11 LEU A 9 42.839 15.841 26.743 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.790 17.619 26.803 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.721 16.663 27.857 1.00 0.00 H new ATOM 0 HD21 LEU A 9 40.994 14.565 25.766 1.00 0.00 H new ATOM 0 HD22 LEU A 9 39.844 15.355 26.871 1.00 0.00 H new ATOM 0 HD23 LEU A 9 39.559 15.393 25.115 1.00 0.00 H new ATOM 125 N GLY A 10 38.320 20.446 24.919 1.00 0.00 N ATOM 126 CA GLY A 10 37.206 21.380 25.033 1.00 0.00 C ATOM 127 C GLY A 10 36.284 21.244 23.826 1.00 0.00 C ATOM 128 O GLY A 10 35.065 21.262 23.978 1.00 0.00 O ATOM 0 H GLY A 10 39.229 20.907 24.885 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.649 21.185 25.950 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.582 22.401 25.100 1.00 0.00 H new ATOM 132 N LYS A 11 36.818 21.107 22.589 1.00 0.00 N ATOM 133 CA LYS A 11 36.026 20.896 21.360 1.00 0.00 C ATOM 134 C LYS A 11 35.263 19.580 21.446 1.00 0.00 C ATOM 135 O LYS A 11 34.086 19.535 21.108 1.00 0.00 O ATOM 136 CB LYS A 11 36.863 20.917 20.062 1.00 0.00 C ATOM 137 CG LYS A 11 37.656 22.194 19.788 1.00 0.00 C ATOM 138 CD LYS A 11 36.783 23.445 19.614 1.00 0.00 C ATOM 139 CE LYS A 11 37.655 24.683 19.379 1.00 0.00 C ATOM 140 NZ LYS A 11 38.449 25.024 20.584 1.00 0.00 N ATOM 0 H LYS A 11 37.823 21.141 22.418 1.00 0.00 H new ATOM 0 HA LYS A 11 35.338 21.739 21.303 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.561 20.081 20.092 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.193 20.743 19.220 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.352 22.361 20.610 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.254 22.052 18.888 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.104 23.307 18.773 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.166 23.591 20.501 1.00 0.00 H new ATOM 0 HE2 LYS A 11 38.326 24.503 18.539 1.00 0.00 H new ATOM 0 HE3 LYS A 11 37.023 25.528 19.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 38.826 25.989 20.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 37.842 24.970 21.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 39.237 24.353 20.682 1.00 0.00 H new ATOM 154 N LEU A 12 35.923 18.516 21.907 1.00 0.00 N ATOM 155 CA LEU A 12 35.301 17.197 22.104 1.00 0.00 C ATOM 156 C LEU A 12 34.138 17.322 23.108 1.00 0.00 C ATOM 157 O LEU A 12 33.024 16.891 22.813 1.00 0.00 O ATOM 158 CB LEU A 12 36.361 16.164 22.541 1.00 0.00 C ATOM 159 CG LEU A 12 37.335 15.772 21.413 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.599 15.125 21.986 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.695 14.775 20.446 1.00 0.00 C ATOM 0 H LEU A 12 36.912 18.541 22.157 1.00 0.00 H new ATOM 0 HA LEU A 12 34.884 16.835 21.164 1.00 0.00 H new ATOM 0 HB2 LEU A 12 36.930 16.570 23.377 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.857 15.268 22.903 1.00 0.00 H new ATOM 0 HG LEU A 12 37.587 16.690 20.882 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.272 14.857 21.171 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.098 15.829 22.652 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.328 14.228 22.543 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.408 14.519 19.662 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.412 13.873 20.988 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.808 15.222 19.997 1.00 0.00 H new ATOM 173 N SER A 13 34.351 17.981 24.257 1.00 0.00 N ATOM 174 CA SER A 13 33.293 18.225 25.247 1.00 0.00 C ATOM 175 C SER A 13 32.187 19.099 24.642 1.00 0.00 C ATOM 176 O SER A 13 31.015 18.830 24.870 1.00 0.00 O ATOM 177 CB SER A 13 33.838 18.897 26.512 1.00 0.00 C ATOM 178 OG SER A 13 34.680 18.024 27.233 1.00 0.00 O ATOM 0 H SER A 13 35.260 18.359 24.525 1.00 0.00 H new ATOM 0 HA SER A 13 32.884 17.254 25.527 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.390 19.796 26.240 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.009 19.212 27.145 1.00 0.00 H new ATOM 0 HG SER A 13 35.015 18.479 28.034 1.00 0.00 H new ATOM 184 N GLN A 14 32.519 20.113 23.832 1.00 0.00 N ATOM 185 CA GLN A 14 31.540 20.970 23.148 1.00 0.00 C ATOM 186 C GLN A 14 30.659 20.117 22.225 1.00 0.00 C ATOM 187 O GLN A 14 29.446 20.320 22.199 1.00 0.00 O ATOM 188 CB GLN A 14 32.218 22.083 22.331 1.00 0.00 C ATOM 189 CG GLN A 14 32.702 23.303 23.130 1.00 0.00 C ATOM 190 CD GLN A 14 33.514 24.254 22.248 1.00 0.00 C ATOM 191 OE1 GLN A 14 34.693 24.505 22.434 1.00 0.00 O ATOM 192 NE2 GLN A 14 32.920 24.819 21.218 1.00 0.00 N ATOM 0 H GLN A 14 33.487 20.365 23.630 1.00 0.00 H new ATOM 0 HA GLN A 14 30.928 21.447 23.914 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.072 21.654 21.808 1.00 0.00 H new ATOM 0 HB3 GLN A 14 31.517 22.426 21.570 1.00 0.00 H new ATOM 0 HG2 GLN A 14 31.845 23.832 23.547 1.00 0.00 H new ATOM 0 HG3 GLN A 14 33.312 22.972 23.971 1.00 0.00 H new ATOM 0 HE21 GLN A 14 31.935 24.632 21.032 1.00 0.00 H new ATOM 0 HE22 GLN A 14 33.445 25.444 20.606 1.00 0.00 H new ATOM 201 N GLU A 15 31.243 19.198 21.439 1.00 0.00 N ATOM 202 CA GLU A 15 30.505 18.282 20.556 1.00 0.00 C ATOM 203 C GLU A 15 29.580 17.387 21.393 1.00 0.00 C ATOM 204 O GLU A 15 28.394 17.291 21.073 1.00 0.00 O ATOM 205 CB GLU A 15 31.425 17.496 19.588 1.00 0.00 C ATOM 206 CG GLU A 15 31.846 18.393 18.407 1.00 0.00 C ATOM 207 CD GLU A 15 32.463 17.672 17.188 1.00 0.00 C ATOM 208 OE1 GLU A 15 33.162 16.645 17.365 1.00 0.00 O ATOM 209 OE2 GLU A 15 32.235 18.192 16.064 1.00 0.00 O ATOM 0 H GLU A 15 32.254 19.069 21.399 1.00 0.00 H new ATOM 0 HA GLU A 15 29.877 18.877 19.893 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.309 17.144 20.120 1.00 0.00 H new ATOM 0 HB3 GLU A 15 30.904 16.613 19.216 1.00 0.00 H new ATOM 0 HG2 GLU A 15 30.971 18.948 18.070 1.00 0.00 H new ATOM 0 HG3 GLU A 15 32.566 19.125 18.773 1.00 0.00 H new ATOM 216 N LEU A 16 30.071 16.787 22.488 1.00 0.00 N ATOM 217 CA LEU A 16 29.266 15.956 23.400 1.00 0.00 C ATOM 218 C LEU A 16 28.088 16.759 23.980 1.00 0.00 C ATOM 219 O LEU A 16 26.943 16.323 23.906 1.00 0.00 O ATOM 220 CB LEU A 16 30.137 15.385 24.539 1.00 0.00 C ATOM 221 CG LEU A 16 31.151 14.303 24.121 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.055 13.972 25.309 1.00 0.00 C ATOM 223 CD2 LEU A 16 30.468 13.008 23.679 1.00 0.00 C ATOM 0 H LEU A 16 31.048 16.865 22.769 1.00 0.00 H new ATOM 0 HA LEU A 16 28.864 15.123 22.823 1.00 0.00 H new ATOM 0 HB2 LEU A 16 30.681 16.207 25.004 1.00 0.00 H new ATOM 0 HB3 LEU A 16 29.479 14.967 25.301 1.00 0.00 H new ATOM 0 HG LEU A 16 31.719 14.702 23.281 1.00 0.00 H new ATOM 0 HD11 LEU A 16 32.774 13.207 25.017 1.00 0.00 H new ATOM 0 HD12 LEU A 16 32.588 14.870 25.622 1.00 0.00 H new ATOM 0 HD13 LEU A 16 31.448 13.603 26.136 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.224 12.277 23.394 1.00 0.00 H new ATOM 0 HD22 LEU A 16 29.872 12.612 24.501 1.00 0.00 H new ATOM 0 HD23 LEU A 16 29.820 13.211 22.826 1.00 0.00 H new ATOM 235 N HIS A 17 28.336 17.955 24.517 1.00 0.00 N ATOM 236 CA HIS A 17 27.300 18.832 25.081 1.00 0.00 C ATOM 237 C HIS A 17 26.259 19.257 24.030 1.00 0.00 C ATOM 238 O HIS A 17 25.056 19.190 24.311 1.00 0.00 O ATOM 239 CB HIS A 17 27.955 20.006 25.814 1.00 0.00 C ATOM 240 CG HIS A 17 28.820 19.570 26.979 1.00 0.00 C ATOM 241 ND1 HIS A 17 28.661 18.424 27.732 1.00 0.00 N ATOM 242 CD2 HIS A 17 29.942 20.208 27.437 1.00 0.00 C ATOM 243 CE1 HIS A 17 29.672 18.373 28.616 1.00 0.00 C ATOM 244 NE2 HIS A 17 30.479 19.436 28.472 1.00 0.00 N ATOM 0 H HIS A 17 29.275 18.350 24.575 1.00 0.00 H new ATOM 0 HA HIS A 17 26.727 18.271 25.820 1.00 0.00 H new ATOM 0 HB2 HIS A 17 28.563 20.573 25.109 1.00 0.00 H new ATOM 0 HB3 HIS A 17 27.178 20.679 26.177 1.00 0.00 H new ATOM 0 HD1 HIS A 17 27.911 17.739 27.635 1.00 0.00 H new ATOM 0 HD2 HIS A 17 30.341 21.140 27.065 1.00 0.00 H new ATOM 0 HE1 HIS A 17 29.815 17.586 29.342 1.00 0.00 H new ATOM 252 N LYS A 18 26.664 19.661 22.810 1.00 0.00 N ATOM 253 CA LYS A 18 25.669 20.020 21.776 1.00 0.00 C ATOM 254 C LYS A 18 24.889 18.759 21.355 1.00 0.00 C ATOM 255 O LYS A 18 23.687 18.858 21.130 1.00 0.00 O ATOM 256 CB LYS A 18 26.219 20.912 20.643 1.00 0.00 C ATOM 257 CG LYS A 18 27.249 20.337 19.660 1.00 0.00 C ATOM 258 CD LYS A 18 27.880 21.449 18.786 1.00 0.00 C ATOM 259 CE LYS A 18 28.996 20.923 17.862 1.00 0.00 C ATOM 260 NZ LYS A 18 29.522 21.942 16.907 1.00 0.00 N ATOM 0 H LYS A 18 27.638 19.746 22.521 1.00 0.00 H new ATOM 0 HA LYS A 18 24.934 20.699 22.209 1.00 0.00 H new ATOM 0 HB2 LYS A 18 25.367 21.259 20.058 1.00 0.00 H new ATOM 0 HB3 LYS A 18 26.666 21.791 21.107 1.00 0.00 H new ATOM 0 HG2 LYS A 18 28.032 19.819 20.213 1.00 0.00 H new ATOM 0 HG3 LYS A 18 26.769 19.597 19.019 1.00 0.00 H new ATOM 0 HD2 LYS A 18 27.102 21.914 18.180 1.00 0.00 H new ATOM 0 HD3 LYS A 18 28.287 22.226 19.433 1.00 0.00 H new ATOM 0 HE2 LYS A 18 29.819 20.556 18.475 1.00 0.00 H new ATOM 0 HE3 LYS A 18 28.615 20.072 17.297 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.268 21.516 16.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 28.750 22.277 16.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.916 22.745 17.438 1.00 0.00 H new ATOM 274 N LEU A 19 25.505 17.569 21.365 1.00 0.00 N ATOM 275 CA LEU A 19 24.850 16.290 21.044 1.00 0.00 C ATOM 276 C LEU A 19 23.817 15.940 22.135 1.00 0.00 C ATOM 277 O LEU A 19 22.710 15.521 21.812 1.00 0.00 O ATOM 278 CB LEU A 19 25.920 15.191 20.870 1.00 0.00 C ATOM 279 CG LEU A 19 25.384 13.821 20.433 1.00 0.00 C ATOM 280 CD1 LEU A 19 24.771 13.861 19.032 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.537 12.810 20.416 1.00 0.00 C ATOM 0 H LEU A 19 26.492 17.465 21.601 1.00 0.00 H new ATOM 0 HA LEU A 19 24.307 16.371 20.102 1.00 0.00 H new ATOM 0 HB2 LEU A 19 26.649 15.530 20.134 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.452 15.071 21.814 1.00 0.00 H new ATOM 0 HG LEU A 19 24.609 13.534 21.144 1.00 0.00 H new ATOM 0 HD11 LEU A 19 24.406 12.869 18.766 1.00 0.00 H new ATOM 0 HD12 LEU A 19 23.942 14.569 19.018 1.00 0.00 H new ATOM 0 HD13 LEU A 19 25.528 14.174 18.313 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.161 11.835 20.106 1.00 0.00 H new ATOM 0 HD22 LEU A 19 27.303 13.143 19.716 1.00 0.00 H new ATOM 0 HD23 LEU A 19 26.968 12.732 21.414 1.00 0.00 H new ATOM 293 N GLN A 20 24.137 16.171 23.419 1.00 0.00 N ATOM 294 CA GLN A 20 23.242 15.940 24.569 1.00 0.00 C ATOM 295 C GLN A 20 22.011 16.867 24.515 1.00 0.00 C ATOM 296 O GLN A 20 20.950 16.515 25.034 1.00 0.00 O ATOM 297 CB GLN A 20 23.990 16.188 25.899 1.00 0.00 C ATOM 298 CG GLN A 20 24.981 15.085 26.296 1.00 0.00 C ATOM 299 CD GLN A 20 25.820 15.468 27.518 1.00 0.00 C ATOM 300 OE1 GLN A 20 26.629 16.385 27.505 1.00 0.00 O ATOM 301 NE2 GLN A 20 25.670 14.784 28.630 1.00 0.00 N ATOM 0 H GLN A 20 25.050 16.533 23.695 1.00 0.00 H new ATOM 0 HA GLN A 20 22.912 14.902 24.517 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.529 17.132 25.825 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.256 16.302 26.697 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.433 14.167 26.508 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.643 14.875 25.456 1.00 0.00 H new ATOM 0 HE21 GLN A 20 25.002 14.014 28.669 1.00 0.00 H new ATOM 0 HE22 GLN A 20 26.221 15.023 29.454 1.00 0.00 H new ATOM 310 N THR A 21 22.143 18.041 23.881 1.00 0.00 N ATOM 311 CA THR A 21 21.097 19.073 23.738 1.00 0.00 C ATOM 312 C THR A 21 20.273 18.917 22.445 1.00 0.00 C ATOM 313 O THR A 21 19.103 19.309 22.390 1.00 0.00 O ATOM 314 CB THR A 21 21.741 20.473 23.775 1.00 0.00 C ATOM 315 OG1 THR A 21 22.680 20.580 24.826 1.00 0.00 O ATOM 316 CG2 THR A 21 20.722 21.579 24.048 1.00 0.00 C ATOM 0 H THR A 21 23.018 18.312 23.433 1.00 0.00 H new ATOM 0 HA THR A 21 20.409 18.947 24.574 1.00 0.00 H new ATOM 0 HB THR A 21 22.200 20.592 22.794 1.00 0.00 H new ATOM 0 HG1 THR A 21 23.494 20.089 24.588 1.00 0.00 H new ATOM 0 HG21 THR A 21 21.228 22.544 24.064 1.00 0.00 H new ATOM 0 HG22 THR A 21 19.966 21.579 23.263 1.00 0.00 H new ATOM 0 HG23 THR A 21 20.245 21.404 25.012 1.00 0.00 H new ATOM 324 N TYR A 22 20.854 18.288 21.418 1.00 0.00 N ATOM 325 CA TYR A 22 20.291 18.067 20.079 1.00 0.00 C ATOM 326 C TYR A 22 18.807 17.630 20.047 1.00 0.00 C ATOM 327 O TYR A 22 18.056 18.246 19.292 1.00 0.00 O ATOM 328 CB TYR A 22 21.226 17.116 19.303 1.00 0.00 C ATOM 329 CG TYR A 22 20.927 16.939 17.827 1.00 0.00 C ATOM 330 CD1 TYR A 22 21.515 17.806 16.885 1.00 0.00 C ATOM 331 CD2 TYR A 22 20.130 15.861 17.389 1.00 0.00 C ATOM 332 CE1 TYR A 22 21.309 17.598 15.507 1.00 0.00 C ATOM 333 CE2 TYR A 22 19.919 15.653 16.012 1.00 0.00 C ATOM 334 CZ TYR A 22 20.511 16.519 15.070 1.00 0.00 C ATOM 335 OH TYR A 22 20.302 16.310 13.746 1.00 0.00 O ATOM 0 H TYR A 22 21.791 17.894 21.504 1.00 0.00 H new ATOM 0 HA TYR A 22 20.252 19.034 19.578 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.248 17.482 19.404 1.00 0.00 H new ATOM 0 HB3 TYR A 22 21.190 16.136 19.780 1.00 0.00 H new ATOM 0 HD1 TYR A 22 22.125 18.632 17.220 1.00 0.00 H new ATOM 0 HD2 TYR A 22 19.681 15.194 18.110 1.00 0.00 H new ATOM 0 HE1 TYR A 22 21.761 18.263 14.786 1.00 0.00 H new ATOM 0 HE2 TYR A 22 19.304 14.830 15.678 1.00 0.00 H new ATOM 0 HH TYR A 22 19.730 15.523 13.625 1.00 0.00 H new ATOM 345 N PRO A 23 18.331 16.646 20.849 1.00 0.00 N ATOM 346 CA PRO A 23 16.927 16.214 20.853 1.00 0.00 C ATOM 347 C PRO A 23 15.900 17.244 21.370 1.00 0.00 C ATOM 348 O PRO A 23 14.707 16.931 21.409 1.00 0.00 O ATOM 349 CB PRO A 23 16.873 14.949 21.714 1.00 0.00 C ATOM 350 CG PRO A 23 18.320 14.478 21.784 1.00 0.00 C ATOM 351 CD PRO A 23 19.087 15.794 21.755 1.00 0.00 C ATOM 0 HA PRO A 23 16.631 16.057 19.816 1.00 0.00 H new ATOM 0 HB2 PRO A 23 16.475 15.160 22.707 1.00 0.00 H new ATOM 0 HB3 PRO A 23 16.229 14.191 21.267 1.00 0.00 H new ATOM 0 HG2 PRO A 23 18.520 13.910 22.692 1.00 0.00 H new ATOM 0 HG3 PRO A 23 18.581 13.836 20.943 1.00 0.00 H new ATOM 0 HD2 PRO A 23 19.153 16.235 22.750 1.00 0.00 H new ATOM 0 HD3 PRO A 23 20.108 15.649 21.402 1.00 0.00 H new ATOM 359 N ARG A 24 16.312 18.455 21.801 1.00 0.00 N ATOM 360 CA ARG A 24 15.408 19.509 22.323 1.00 0.00 C ATOM 361 C ARG A 24 15.652 20.910 21.746 1.00 0.00 C ATOM 362 O ARG A 24 14.715 21.697 21.675 1.00 0.00 O ATOM 363 CB ARG A 24 15.465 19.515 23.855 1.00 0.00 C ATOM 364 CG ARG A 24 14.229 20.129 24.537 1.00 0.00 C ATOM 365 CD ARG A 24 12.997 19.212 24.471 1.00 0.00 C ATOM 366 NE ARG A 24 11.837 19.793 25.181 1.00 0.00 N ATOM 367 CZ ARG A 24 10.733 20.311 24.668 1.00 0.00 C ATOM 368 NH1 ARG A 24 10.521 20.394 23.385 1.00 0.00 N ATOM 369 NH2 ARG A 24 9.796 20.758 25.456 1.00 0.00 N ATOM 0 H ARG A 24 17.293 18.734 21.797 1.00 0.00 H new ATOM 0 HA ARG A 24 14.404 19.252 21.985 1.00 0.00 H new ATOM 0 HB2 ARG A 24 15.586 18.490 24.206 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.350 20.067 24.171 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.463 20.341 25.580 1.00 0.00 H new ATOM 0 HG3 ARG A 24 13.993 21.082 24.063 1.00 0.00 H new ATOM 0 HD2 ARG A 24 12.732 19.034 23.429 1.00 0.00 H new ATOM 0 HD3 ARG A 24 13.242 18.244 24.907 1.00 0.00 H new ATOM 0 HE ARG A 24 11.896 19.795 26.199 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.223 20.051 22.729 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.653 20.802 23.037 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.914 20.708 26.468 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.945 21.157 25.061 1.00 0.00 H new ATOM 383 N THR A 25 16.876 21.231 21.314 1.00 0.00 N ATOM 384 CA THR A 25 17.265 22.504 20.699 1.00 0.00 C ATOM 385 C THR A 25 18.672 22.403 20.105 1.00 0.00 C ATOM 386 O THR A 25 19.664 22.363 20.836 1.00 0.00 O ATOM 387 CB THR A 25 17.114 23.704 21.675 1.00 0.00 C ATOM 388 OG1 THR A 25 17.432 24.936 21.065 1.00 0.00 O ATOM 389 CG2 THR A 25 17.902 23.646 22.991 1.00 0.00 C ATOM 0 H THR A 25 17.658 20.580 21.387 1.00 0.00 H new ATOM 0 HA THR A 25 16.574 22.705 19.881 1.00 0.00 H new ATOM 0 HB THR A 25 16.058 23.624 21.931 1.00 0.00 H new ATOM 0 HG1 THR A 25 17.321 25.661 21.715 1.00 0.00 H new ATOM 0 HG21 THR A 25 17.704 24.545 23.574 1.00 0.00 H new ATOM 0 HG22 THR A 25 17.594 22.769 23.561 1.00 0.00 H new ATOM 0 HG23 THR A 25 18.968 23.582 22.774 1.00 0.00 H new ATOM 397 N ASN A 26 18.800 22.308 18.777 1.00 0.00 N ATOM 398 CA ASN A 26 20.077 22.124 18.075 1.00 0.00 C ATOM 399 C ASN A 26 20.698 23.410 17.449 1.00 0.00 C ATOM 400 O ASN A 26 21.915 23.463 17.280 1.00 0.00 O ATOM 401 CB ASN A 26 19.901 21.041 16.995 1.00 0.00 C ATOM 402 CG ASN A 26 19.013 21.468 15.837 1.00 0.00 C ATOM 403 OD1 ASN A 26 17.978 22.091 16.003 1.00 0.00 O ATOM 404 ND2 ASN A 26 19.384 21.138 14.622 1.00 0.00 N ATOM 0 H ASN A 26 18.001 22.358 18.145 1.00 0.00 H new ATOM 0 HA ASN A 26 20.793 21.822 18.839 1.00 0.00 H new ATOM 0 HB2 ASN A 26 20.882 20.766 16.606 1.00 0.00 H new ATOM 0 HB3 ASN A 26 19.478 20.148 17.455 1.00 0.00 H new ATOM 0 HD21 ASN A 26 18.808 21.403 13.823 1.00 0.00 H new ATOM 0 HD22 ASN A 26 20.249 20.617 14.477 1.00 0.00 H new ATOM 411 N THR A 27 19.904 24.441 17.146 1.00 0.00 N ATOM 412 CA THR A 27 20.381 25.691 16.504 1.00 0.00 C ATOM 413 C THR A 27 19.918 26.971 17.191 1.00 0.00 C ATOM 414 O THR A 27 18.876 27.005 17.834 1.00 0.00 O ATOM 415 CB THR A 27 19.948 25.729 15.025 1.00 0.00 C ATOM 416 OG1 THR A 27 18.575 25.432 14.871 1.00 0.00 O ATOM 417 CG2 THR A 27 20.728 24.739 14.163 1.00 0.00 C ATOM 0 H THR A 27 18.902 24.441 17.337 1.00 0.00 H new ATOM 0 HA THR A 27 21.467 25.665 16.595 1.00 0.00 H new ATOM 0 HB THR A 27 20.155 26.747 14.695 1.00 0.00 H new ATOM 0 HG1 THR A 27 18.337 25.467 13.921 1.00 0.00 H new ATOM 0 HG21 THR A 27 20.384 24.806 13.131 1.00 0.00 H new ATOM 0 HG22 THR A 27 21.791 24.976 14.208 1.00 0.00 H new ATOM 0 HG23 THR A 27 20.566 23.727 14.534 1.00 0.00 H new ATOM 425 N GLY A 28 20.687 28.045 17.017 1.00 0.00 N ATOM 426 CA GLY A 28 20.398 29.381 17.551 1.00 0.00 C ATOM 427 C GLY A 28 20.781 29.522 19.032 1.00 0.00 C ATOM 428 O GLY A 28 21.891 29.947 19.347 1.00 0.00 O ATOM 0 H GLY A 28 21.556 28.011 16.484 1.00 0.00 H new ATOM 0 HA2 GLY A 28 20.939 30.126 16.967 1.00 0.00 H new ATOM 0 HA3 GLY A 28 19.335 29.593 17.433 1.00 0.00 H new ATOM 432 N SER A 29 19.850 29.209 19.934 1.00 0.00 N ATOM 433 CA SER A 29 20.010 29.334 21.386 1.00 0.00 C ATOM 434 C SER A 29 20.847 28.230 22.054 1.00 0.00 C ATOM 435 O SER A 29 20.370 27.110 22.214 1.00 0.00 O ATOM 436 CB SER A 29 18.638 29.390 22.051 1.00 0.00 C ATOM 437 OG SER A 29 17.913 30.508 21.563 1.00 0.00 O ATOM 0 H SER A 29 18.934 28.850 19.667 1.00 0.00 H new ATOM 0 HA SER A 29 20.570 30.258 21.531 1.00 0.00 H new ATOM 0 HB2 SER A 29 18.088 28.471 21.848 1.00 0.00 H new ATOM 0 HB3 SER A 29 18.751 29.462 23.133 1.00 0.00 H new ATOM 0 HG SER A 29 17.032 30.539 21.991 1.00 0.00 H new ATOM 443 N GLY A 30 22.051 28.587 22.499 1.00 0.00 N ATOM 444 CA GLY A 30 22.996 27.706 23.203 1.00 0.00 C ATOM 445 C GLY A 30 24.460 28.002 22.855 1.00 0.00 C ATOM 446 O GLY A 30 24.865 27.882 21.698 1.00 0.00 O ATOM 0 H GLY A 30 22.413 29.533 22.377 1.00 0.00 H new ATOM 0 HA2 GLY A 30 22.854 27.815 24.278 1.00 0.00 H new ATOM 0 HA3 GLY A 30 22.771 26.669 22.955 1.00 0.00 H new ATOM 450 N THR A 31 25.271 28.401 23.842 1.00 0.00 N ATOM 451 CA THR A 31 26.699 28.711 23.650 1.00 0.00 C ATOM 452 C THR A 31 27.551 28.188 24.816 1.00 0.00 C ATOM 453 O THR A 31 27.111 28.279 25.962 1.00 0.00 O ATOM 454 CB THR A 31 26.880 30.227 23.419 1.00 0.00 C ATOM 455 OG1 THR A 31 28.148 30.479 22.864 1.00 0.00 O ATOM 456 CG2 THR A 31 26.734 31.106 24.663 1.00 0.00 C ATOM 0 H THR A 31 24.956 28.520 24.805 1.00 0.00 H new ATOM 0 HA THR A 31 27.056 28.193 22.760 1.00 0.00 H new ATOM 0 HB THR A 31 26.065 30.497 22.747 1.00 0.00 H new ATOM 0 HG1 THR A 31 28.256 31.442 22.718 1.00 0.00 H new ATOM 0 HG21 THR A 31 26.880 32.151 24.389 1.00 0.00 H new ATOM 0 HG22 THR A 31 25.737 30.977 25.085 1.00 0.00 H new ATOM 0 HG23 THR A 31 27.481 30.817 25.402 1.00 0.00 H new ATOM 464 N PRO A 32 28.777 27.676 24.573 1.00 0.00 N ATOM 465 CA PRO A 32 29.669 27.179 25.626 1.00 0.00 C ATOM 466 C PRO A 32 30.351 28.279 26.467 1.00 0.00 C ATOM 467 O PRO A 32 31.085 27.961 27.393 1.00 0.00 O ATOM 468 CB PRO A 32 30.709 26.319 24.894 1.00 0.00 C ATOM 469 CG PRO A 32 30.830 27.014 23.541 1.00 0.00 C ATOM 470 CD PRO A 32 29.394 27.460 23.271 1.00 0.00 C ATOM 0 HA PRO A 32 29.090 26.622 26.362 1.00 0.00 H new ATOM 0 HB2 PRO A 32 31.661 26.297 25.424 1.00 0.00 H new ATOM 0 HB3 PRO A 32 30.378 25.286 24.790 1.00 0.00 H new ATOM 0 HG2 PRO A 32 31.517 27.859 23.579 1.00 0.00 H new ATOM 0 HG3 PRO A 32 31.197 26.338 22.769 1.00 0.00 H new ATOM 0 HD2 PRO A 32 29.377 28.374 22.677 1.00 0.00 H new ATOM 0 HD3 PRO A 32 28.852 26.702 22.706 1.00 0.00 H new HETATM 478 N NH2 A 33 30.171 29.564 26.172 1.00 0.00 N TER 481 NH2 A 33