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 26 ASN : amide:sc= 0.681 K(o=1.7,f=-3!) USER MOD Set 1.2: A 27 THR OG1 : rot -69:sc= 1.03 USER MOD Set 2.1: A 11 LYS NZ :NH3+ -160:sc= 2.22 (180deg=0.0885) USER MOD Set 2.2: A 14 GLN : amide:sc= 0.844 K(o=4.2,f=-0.73) USER MOD Set 2.3: A 18 LYS NZ :NH3+ -121:sc= 1.15 (180deg=-0.739!) USER MOD Set 3.1: A 3 ASN : amide:sc= 0.911 X(o=1.7,f=1.4) USER MOD Set 3.2: A 5 SER OG : rot 180:sc= 0.25 USER MOD Set 3.3: A 6 THR OG1 : rot 179:sc= 0.584 USER MOD Single : A 1 CYS N :NH3+ 141:sc= 0.0904 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 77:sc= 1.12 USER MOD Single : A 17 HIS : no HD1:sc= -0.157 K(o=-0.16,f=-0.82) USER MOD Single : A 20 GLN : amide:sc= 0.0948 X(o=0.095,f=0) USER MOD Single : A 21 THR OG1 : rot -4:sc= 0.925 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 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 42.763 30.051 24.137 1.00 0.00 N ATOM 2 CA CYS A 1 43.326 28.740 24.517 1.00 0.00 C ATOM 3 C CYS A 1 44.786 28.934 24.914 1.00 0.00 C ATOM 4 O CYS A 1 45.444 29.768 24.302 1.00 0.00 O ATOM 5 CB CYS A 1 43.219 27.732 23.330 1.00 0.00 C ATOM 6 SG CYS A 1 44.196 26.208 23.483 1.00 0.00 S ATOM 0 H1 CYS A 1 42.131 29.934 23.320 1.00 0.00 H new ATOM 0 H2 CYS A 1 42.226 30.443 24.937 1.00 0.00 H new ATOM 0 H3 CYS A 1 43.535 30.701 23.887 1.00 0.00 H new ATOM 0 HA CYS A 1 42.764 28.331 25.356 1.00 0.00 H new ATOM 0 HB2 CYS A 1 42.171 27.457 23.207 1.00 0.00 H new ATOM 0 HB3 CYS A 1 43.523 28.244 22.417 1.00 0.00 H new ATOM 11 N SER A 2 45.291 28.167 25.896 1.00 0.00 N ATOM 12 CA SER A 2 46.714 28.220 26.355 1.00 0.00 C ATOM 13 C SER A 2 47.403 26.860 26.186 1.00 0.00 C ATOM 14 O SER A 2 48.354 26.749 25.427 1.00 0.00 O ATOM 15 CB SER A 2 46.828 28.752 27.765 1.00 0.00 C ATOM 16 OG SER A 2 46.387 30.093 27.806 1.00 0.00 O ATOM 0 H SER A 2 44.730 27.484 26.405 1.00 0.00 H new ATOM 0 HA SER A 2 47.243 28.927 25.715 1.00 0.00 H new ATOM 0 HB2 SER A 2 46.231 28.142 28.443 1.00 0.00 H new ATOM 0 HB3 SER A 2 47.862 28.689 28.105 1.00 0.00 H new ATOM 0 HG SER A 2 46.461 30.434 28.722 1.00 0.00 H new ATOM 22 N ASN A 3 46.933 25.820 26.878 1.00 0.00 N ATOM 23 CA ASN A 3 47.511 24.484 26.790 1.00 0.00 C ATOM 24 C ASN A 3 46.690 23.641 25.788 1.00 0.00 C ATOM 25 O ASN A 3 45.575 23.212 26.104 1.00 0.00 O ATOM 26 CB ASN A 3 47.572 23.818 28.171 1.00 0.00 C ATOM 27 CG ASN A 3 48.180 22.434 28.048 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.148 22.229 27.335 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.591 21.435 28.657 1.00 0.00 N ATOM 0 H ASN A 3 46.139 25.884 27.515 1.00 0.00 H new ATOM 0 HA ASN A 3 48.537 24.557 26.429 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.166 24.427 28.852 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.571 23.749 28.596 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.942 20.485 28.535 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.781 21.607 29.253 1.00 0.00 H new ATOM 36 N LEU A 4 47.231 23.407 24.584 1.00 0.00 N ATOM 37 CA LEU A 4 46.543 22.694 23.508 1.00 0.00 C ATOM 38 C LEU A 4 45.972 21.309 23.884 1.00 0.00 C ATOM 39 O LEU A 4 44.848 21.013 23.471 1.00 0.00 O ATOM 40 CB LEU A 4 47.406 22.657 22.235 1.00 0.00 C ATOM 41 CG LEU A 4 46.653 22.237 20.953 1.00 0.00 C ATOM 42 CD1 LEU A 4 45.441 23.125 20.648 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.594 22.328 19.750 1.00 0.00 C ATOM 0 H LEU A 4 48.171 23.713 24.331 1.00 0.00 H new ATOM 0 HA LEU A 4 45.647 23.280 23.303 1.00 0.00 H new ATOM 0 HB2 LEU A 4 47.839 23.645 22.078 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.235 21.967 22.395 1.00 0.00 H new ATOM 0 HG LEU A 4 46.304 21.219 21.127 1.00 0.00 H new ATOM 0 HD11 LEU A 4 44.956 22.778 19.736 1.00 0.00 H new ATOM 0 HD12 LEU A 4 44.735 23.074 21.477 1.00 0.00 H new ATOM 0 HD13 LEU A 4 45.770 24.156 20.514 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.060 22.031 18.847 1.00 0.00 H new ATOM 0 HD22 LEU A 4 47.948 23.353 19.642 1.00 0.00 H new ATOM 0 HD23 LEU A 4 48.445 21.665 19.903 1.00 0.00 H new ATOM 55 N SER A 5 46.657 20.496 24.698 1.00 0.00 N ATOM 56 CA SER A 5 46.101 19.194 25.108 1.00 0.00 C ATOM 57 C SER A 5 44.773 19.357 25.860 1.00 0.00 C ATOM 58 O SER A 5 43.773 18.737 25.473 1.00 0.00 O ATOM 59 CB SER A 5 47.098 18.354 25.916 1.00 0.00 C ATOM 60 OG SER A 5 47.460 18.961 27.143 1.00 0.00 O ATOM 0 H SER A 5 47.579 20.707 25.081 1.00 0.00 H new ATOM 0 HA SER A 5 45.899 18.644 24.189 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.663 17.374 26.115 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.995 18.189 25.319 1.00 0.00 H new ATOM 0 HG SER A 5 48.095 18.385 27.618 1.00 0.00 H new ATOM 66 N THR A 6 44.720 20.253 26.856 1.00 0.00 N ATOM 67 CA THR A 6 43.511 20.593 27.597 1.00 0.00 C ATOM 68 C THR A 6 42.448 21.171 26.673 1.00 0.00 C ATOM 69 O THR A 6 41.275 20.812 26.794 1.00 0.00 O ATOM 70 CB THR A 6 43.829 21.632 28.709 1.00 0.00 C ATOM 71 OG1 THR A 6 44.892 21.161 29.504 1.00 0.00 O ATOM 72 CG2 THR A 6 42.665 21.884 29.651 1.00 0.00 C ATOM 0 H THR A 6 45.540 20.770 27.171 1.00 0.00 H new ATOM 0 HA THR A 6 43.133 19.675 28.047 1.00 0.00 H new ATOM 0 HB THR A 6 44.069 22.559 28.189 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.104 21.824 30.194 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.957 22.619 30.401 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.814 22.262 29.085 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.388 20.952 30.144 1.00 0.00 H new ATOM 80 N CYS A 7 42.835 22.019 25.696 1.00 0.00 N ATOM 81 CA CYS A 7 41.905 22.574 24.724 1.00 0.00 C ATOM 82 C CYS A 7 41.292 21.516 23.810 1.00 0.00 C ATOM 83 O CYS A 7 40.079 21.560 23.595 1.00 0.00 O ATOM 84 CB CYS A 7 42.602 23.677 23.909 1.00 0.00 C ATOM 85 SG CYS A 7 43.241 25.080 24.877 1.00 0.00 S ATOM 0 H CYS A 7 43.799 22.329 25.570 1.00 0.00 H new ATOM 0 HA CYS A 7 41.072 23.005 25.279 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.430 23.230 23.359 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.898 24.059 23.170 1.00 0.00 H new ATOM 90 N VAL A 8 42.061 20.525 23.322 1.00 0.00 N ATOM 91 CA VAL A 8 41.553 19.435 22.468 1.00 0.00 C ATOM 92 C VAL A 8 40.646 18.514 23.281 1.00 0.00 C ATOM 93 O VAL A 8 39.538 18.233 22.827 1.00 0.00 O ATOM 94 CB VAL A 8 42.689 18.634 21.787 1.00 0.00 C ATOM 95 CG1 VAL A 8 42.160 17.417 21.024 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.405 19.516 20.761 1.00 0.00 C ATOM 0 H VAL A 8 43.061 20.458 23.511 1.00 0.00 H new ATOM 0 HA VAL A 8 40.974 19.891 21.665 1.00 0.00 H new ATOM 0 HB VAL A 8 43.358 18.308 22.584 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.993 16.886 20.563 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.643 16.751 21.715 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.467 17.746 20.250 1.00 0.00 H new ATOM 0 HG21 VAL A 8 44.203 18.946 20.285 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.693 19.845 20.004 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.829 20.386 21.262 1.00 0.00 H new ATOM 106 N LEU A 9 41.040 18.084 24.493 1.00 0.00 N ATOM 107 CA LEU A 9 40.196 17.243 25.365 1.00 0.00 C ATOM 108 C LEU A 9 38.885 17.976 25.691 1.00 0.00 C ATOM 109 O LEU A 9 37.802 17.398 25.597 1.00 0.00 O ATOM 110 CB LEU A 9 40.991 16.884 26.652 1.00 0.00 C ATOM 111 CG LEU A 9 42.157 15.914 26.413 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.999 15.812 27.690 1.00 0.00 C ATOM 113 CD2 LEU A 9 41.685 14.503 26.043 1.00 0.00 C ATOM 0 H LEU A 9 41.950 18.308 24.896 1.00 0.00 H new ATOM 0 HA LEU A 9 39.935 16.316 24.854 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.379 17.801 27.095 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.308 16.444 27.378 1.00 0.00 H new ATOM 0 HG LEU A 9 42.735 16.311 25.579 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.828 15.124 27.525 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.390 16.796 27.948 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.378 15.443 28.507 1.00 0.00 H new ATOM 0 HD21 LEU A 9 42.551 13.859 25.885 1.00 0.00 H new ATOM 0 HD22 LEU A 9 41.075 14.100 26.851 1.00 0.00 H new ATOM 0 HD23 LEU A 9 41.093 14.545 25.129 1.00 0.00 H new ATOM 125 N GLY A 10 38.982 19.290 25.978 1.00 0.00 N ATOM 126 CA GLY A 10 37.856 20.159 26.264 1.00 0.00 C ATOM 127 C GLY A 10 36.959 20.287 25.019 1.00 0.00 C ATOM 128 O GLY A 10 35.730 20.222 25.152 1.00 0.00 O ATOM 0 H GLY A 10 39.878 19.776 26.015 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.280 19.758 27.098 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.214 21.143 26.567 1.00 0.00 H new ATOM 132 N LYS A 11 37.533 20.364 23.812 1.00 0.00 N ATOM 133 CA LYS A 11 36.793 20.444 22.560 1.00 0.00 C ATOM 134 C LYS A 11 36.067 19.148 22.276 1.00 0.00 C ATOM 135 O LYS A 11 34.877 19.221 22.001 1.00 0.00 O ATOM 136 CB LYS A 11 37.712 20.837 21.365 1.00 0.00 C ATOM 137 CG LYS A 11 37.532 22.306 20.943 1.00 0.00 C ATOM 138 CD LYS A 11 36.114 22.544 20.393 1.00 0.00 C ATOM 139 CE LYS A 11 35.946 23.898 19.707 1.00 0.00 C ATOM 140 NZ LYS A 11 34.532 24.040 19.294 1.00 0.00 N ATOM 0 H LYS A 11 38.545 20.372 23.683 1.00 0.00 H new ATOM 0 HA LYS A 11 36.052 21.235 22.674 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.753 20.666 21.639 1.00 0.00 H new ATOM 0 HB3 LYS A 11 37.496 20.189 20.516 1.00 0.00 H new ATOM 0 HG2 LYS A 11 37.711 22.959 21.797 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.270 22.565 20.184 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.871 21.753 19.683 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.398 22.469 21.211 1.00 0.00 H new ATOM 0 HE2 LYS A 11 36.226 24.704 20.385 1.00 0.00 H new ATOM 0 HE3 LYS A 11 36.603 23.968 18.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 34.458 24.764 18.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 34.184 23.131 18.928 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 33.958 24.325 20.113 1.00 0.00 H new ATOM 154 N LEU A 12 36.726 17.980 22.364 1.00 0.00 N ATOM 155 CA LEU A 12 36.071 16.698 22.169 1.00 0.00 C ATOM 156 C LEU A 12 34.884 16.546 23.113 1.00 0.00 C ATOM 157 O LEU A 12 33.795 16.143 22.696 1.00 0.00 O ATOM 158 CB LEU A 12 37.103 15.548 22.323 1.00 0.00 C ATOM 159 CG LEU A 12 38.163 15.488 21.210 1.00 0.00 C ATOM 160 CD1 LEU A 12 39.244 14.475 21.576 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.575 15.080 19.857 1.00 0.00 C ATOM 0 H LEU A 12 37.722 17.910 22.572 1.00 0.00 H new ATOM 0 HA LEU A 12 35.671 16.648 21.156 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.608 15.656 23.283 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.568 14.598 22.350 1.00 0.00 H new ATOM 0 HG LEU A 12 38.575 16.493 21.120 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.991 14.438 20.783 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.720 14.773 22.510 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.794 13.490 21.696 1.00 0.00 H new ATOM 0 HD21 LEU A 12 38.367 15.054 19.109 1.00 0.00 H new ATOM 0 HD22 LEU A 12 37.122 14.092 19.940 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.816 15.803 19.557 1.00 0.00 H new ATOM 173 N SER A 13 35.061 16.982 24.369 1.00 0.00 N ATOM 174 CA SER A 13 33.997 16.996 25.395 1.00 0.00 C ATOM 175 C SER A 13 32.864 17.938 24.989 1.00 0.00 C ATOM 176 O SER A 13 31.701 17.541 25.032 1.00 0.00 O ATOM 177 CB SER A 13 34.575 17.359 26.762 1.00 0.00 C ATOM 178 OG SER A 13 35.647 16.496 27.113 1.00 0.00 O ATOM 0 H SER A 13 35.954 17.339 24.709 1.00 0.00 H new ATOM 0 HA SER A 13 33.574 15.994 25.472 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.925 18.391 26.749 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.793 17.297 27.518 1.00 0.00 H new ATOM 0 HG SER A 13 36.450 16.752 26.613 1.00 0.00 H new ATOM 184 N GLN A 14 33.189 19.147 24.518 1.00 0.00 N ATOM 185 CA GLN A 14 32.239 20.177 24.058 1.00 0.00 C ATOM 186 C GLN A 14 31.422 19.671 22.845 1.00 0.00 C ATOM 187 O GLN A 14 30.204 19.814 22.846 1.00 0.00 O ATOM 188 CB GLN A 14 32.996 21.468 23.703 1.00 0.00 C ATOM 189 CG GLN A 14 32.075 22.639 23.332 1.00 0.00 C ATOM 190 CD GLN A 14 32.862 23.862 22.855 1.00 0.00 C ATOM 191 OE1 GLN A 14 32.966 24.151 21.666 1.00 0.00 O ATOM 192 NE2 GLN A 14 33.392 24.669 23.751 1.00 0.00 N ATOM 0 H GLN A 14 34.160 19.451 24.442 1.00 0.00 H new ATOM 0 HA GLN A 14 31.539 20.391 24.866 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.617 21.760 24.550 1.00 0.00 H new ATOM 0 HB3 GLN A 14 33.668 21.267 22.869 1.00 0.00 H new ATOM 0 HG2 GLN A 14 31.386 22.324 22.548 1.00 0.00 H new ATOM 0 HG3 GLN A 14 31.470 22.912 24.197 1.00 0.00 H new ATOM 0 HE21 GLN A 14 33.317 24.448 24.744 1.00 0.00 H new ATOM 0 HE22 GLN A 14 33.877 25.515 23.452 1.00 0.00 H new ATOM 201 N GLU A 15 32.056 19.054 21.836 1.00 0.00 N ATOM 202 CA GLU A 15 31.358 18.496 20.666 1.00 0.00 C ATOM 203 C GLU A 15 30.454 17.335 21.101 1.00 0.00 C ATOM 204 O GLU A 15 29.312 17.275 20.663 1.00 0.00 O ATOM 205 CB GLU A 15 32.338 18.155 19.541 1.00 0.00 C ATOM 206 CG GLU A 15 33.255 19.298 19.034 1.00 0.00 C ATOM 207 CD GLU A 15 32.570 20.663 18.830 1.00 0.00 C ATOM 208 OE1 GLU A 15 31.442 20.730 18.303 1.00 0.00 O ATOM 209 OE2 GLU A 15 33.121 21.728 19.208 1.00 0.00 O ATOM 0 H GLU A 15 33.068 18.927 21.808 1.00 0.00 H new ATOM 0 HA GLU A 15 30.699 19.250 20.235 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.973 17.337 19.882 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.764 17.781 18.694 1.00 0.00 H new ATOM 0 HG2 GLU A 15 34.073 19.425 19.744 1.00 0.00 H new ATOM 0 HG3 GLU A 15 33.699 18.990 18.087 1.00 0.00 H new ATOM 216 N LEU A 16 30.923 16.431 21.993 1.00 0.00 N ATOM 217 CA LEU A 16 30.148 15.284 22.485 1.00 0.00 C ATOM 218 C LEU A 16 28.926 15.833 23.275 1.00 0.00 C ATOM 219 O LEU A 16 27.819 15.293 23.159 1.00 0.00 O ATOM 220 CB LEU A 16 31.071 14.394 23.347 1.00 0.00 C ATOM 221 CG LEU A 16 30.440 13.051 23.746 1.00 0.00 C ATOM 222 CD1 LEU A 16 30.352 12.082 22.560 1.00 0.00 C ATOM 223 CD2 LEU A 16 31.283 12.399 24.838 1.00 0.00 C ATOM 0 H LEU A 16 31.861 16.484 22.391 1.00 0.00 H new ATOM 0 HA LEU A 16 29.771 14.664 21.672 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.993 14.203 22.798 1.00 0.00 H new ATOM 0 HB3 LEU A 16 31.345 14.939 24.250 1.00 0.00 H new ATOM 0 HG LEU A 16 29.430 13.257 24.100 1.00 0.00 H new ATOM 0 HD11 LEU A 16 29.900 11.146 22.888 1.00 0.00 H new ATOM 0 HD12 LEU A 16 29.741 12.524 21.773 1.00 0.00 H new ATOM 0 HD13 LEU A 16 31.353 11.886 22.175 1.00 0.00 H new ATOM 0 HD21 LEU A 16 30.837 11.446 25.122 1.00 0.00 H new ATOM 0 HD22 LEU A 16 32.293 12.230 24.465 1.00 0.00 H new ATOM 0 HD23 LEU A 16 31.322 13.055 25.708 1.00 0.00 H new ATOM 235 N HIS A 17 29.106 16.900 24.055 1.00 0.00 N ATOM 236 CA HIS A 17 28.072 17.549 24.859 1.00 0.00 C ATOM 237 C HIS A 17 27.027 18.159 23.920 1.00 0.00 C ATOM 238 O HIS A 17 25.827 17.934 24.096 1.00 0.00 O ATOM 239 CB HIS A 17 28.742 18.589 25.767 1.00 0.00 C ATOM 240 CG HIS A 17 27.820 19.304 26.725 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.664 19.999 26.429 1.00 0.00 N ATOM 242 CD2 HIS A 17 28.051 19.458 28.073 1.00 0.00 C ATOM 243 CE1 HIS A 17 26.226 20.568 27.567 1.00 0.00 C ATOM 244 NE2 HIS A 17 27.037 20.280 28.596 1.00 0.00 N ATOM 0 H HIS A 17 30.015 17.354 24.147 1.00 0.00 H new ATOM 0 HA HIS A 17 27.553 16.838 25.502 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.523 18.093 26.343 1.00 0.00 H new ATOM 0 HB3 HIS A 17 29.232 19.332 25.139 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.867 19.024 28.631 1.00 0.00 H new ATOM 0 HE1 HIS A 17 25.337 21.177 27.642 1.00 0.00 H new ATOM 0 HE2 HIS A 17 26.938 20.594 29.562 1.00 0.00 H new ATOM 252 N LYS A 18 27.442 18.943 22.883 1.00 0.00 N ATOM 253 CA LYS A 18 26.560 19.549 21.885 1.00 0.00 C ATOM 254 C LYS A 18 25.680 18.473 21.252 1.00 0.00 C ATOM 255 O LYS A 18 24.462 18.590 21.322 1.00 0.00 O ATOM 256 CB LYS A 18 27.381 20.231 20.771 1.00 0.00 C ATOM 257 CG LYS A 18 27.996 21.603 21.099 1.00 0.00 C ATOM 258 CD LYS A 18 29.016 21.891 19.986 1.00 0.00 C ATOM 259 CE LYS A 18 29.743 23.233 20.052 1.00 0.00 C ATOM 260 NZ LYS A 18 30.760 23.279 18.980 1.00 0.00 N ATOM 0 H LYS A 18 28.425 19.166 22.729 1.00 0.00 H new ATOM 0 HA LYS A 18 25.944 20.295 22.386 1.00 0.00 H new ATOM 0 HB2 LYS A 18 28.188 19.557 20.484 1.00 0.00 H new ATOM 0 HB3 LYS A 18 26.738 20.347 19.899 1.00 0.00 H new ATOM 0 HG2 LYS A 18 27.228 22.376 21.133 1.00 0.00 H new ATOM 0 HG3 LYS A 18 28.479 21.590 22.076 1.00 0.00 H new ATOM 0 HD2 LYS A 18 29.764 21.098 19.996 1.00 0.00 H new ATOM 0 HD3 LYS A 18 28.500 21.830 19.028 1.00 0.00 H new ATOM 0 HE2 LYS A 18 29.034 24.052 19.934 1.00 0.00 H new ATOM 0 HE3 LYS A 18 30.216 23.358 21.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 31.701 23.420 19.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 30.748 22.384 18.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 30.548 24.066 18.334 1.00 0.00 H new ATOM 274 N LEU A 19 26.297 17.436 20.675 1.00 0.00 N ATOM 275 CA LEU A 19 25.617 16.330 20.002 1.00 0.00 C ATOM 276 C LEU A 19 24.568 15.641 20.894 1.00 0.00 C ATOM 277 O LEU A 19 23.470 15.338 20.421 1.00 0.00 O ATOM 278 CB LEU A 19 26.662 15.313 19.483 1.00 0.00 C ATOM 279 CG LEU A 19 27.486 15.817 18.280 1.00 0.00 C ATOM 280 CD1 LEU A 19 28.689 14.902 18.057 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.664 15.839 16.990 1.00 0.00 C ATOM 0 H LEU A 19 27.313 17.343 20.664 1.00 0.00 H new ATOM 0 HA LEU A 19 25.067 16.747 19.158 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.343 15.060 20.296 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.149 14.394 19.199 1.00 0.00 H new ATOM 0 HG LEU A 19 27.803 16.833 18.514 1.00 0.00 H new ATOM 0 HD11 LEU A 19 29.267 15.262 17.206 1.00 0.00 H new ATOM 0 HD12 LEU A 19 29.316 14.902 18.948 1.00 0.00 H new ATOM 0 HD13 LEU A 19 28.343 13.888 17.857 1.00 0.00 H new ATOM 0 HD21 LEU A 19 27.284 16.200 16.170 1.00 0.00 H new ATOM 0 HD22 LEU A 19 26.314 14.832 16.764 1.00 0.00 H new ATOM 0 HD23 LEU A 19 25.807 16.501 17.116 1.00 0.00 H new ATOM 293 N GLN A 20 24.856 15.444 22.179 1.00 0.00 N ATOM 294 CA GLN A 20 23.883 14.860 23.107 1.00 0.00 C ATOM 295 C GLN A 20 22.711 15.812 23.408 1.00 0.00 C ATOM 296 O GLN A 20 21.568 15.376 23.516 1.00 0.00 O ATOM 297 CB GLN A 20 24.618 14.405 24.410 1.00 0.00 C ATOM 298 CG GLN A 20 25.431 13.133 24.119 1.00 0.00 C ATOM 299 CD GLN A 20 26.332 12.745 25.293 1.00 0.00 C ATOM 300 OE1 GLN A 20 26.226 11.681 25.884 1.00 0.00 O ATOM 301 NE2 GLN A 20 27.294 13.574 25.638 1.00 0.00 N ATOM 0 H GLN A 20 25.753 15.679 22.603 1.00 0.00 H new ATOM 0 HA GLN A 20 23.435 13.988 22.631 1.00 0.00 H new ATOM 0 HB2 GLN A 20 25.277 15.198 24.765 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.894 14.214 25.202 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.750 12.311 23.898 1.00 0.00 H new ATOM 0 HG3 GLN A 20 26.042 13.289 23.230 1.00 0.00 H new ATOM 0 HE21 GLN A 20 27.396 14.466 25.154 1.00 0.00 H new ATOM 0 HE22 GLN A 20 27.938 13.324 26.389 1.00 0.00 H new ATOM 310 N THR A 21 22.954 17.135 23.502 1.00 0.00 N ATOM 311 CA THR A 21 21.906 18.131 23.785 1.00 0.00 C ATOM 312 C THR A 21 20.998 18.434 22.590 1.00 0.00 C ATOM 313 O THR A 21 19.803 18.705 22.765 1.00 0.00 O ATOM 314 CB THR A 21 22.459 19.451 24.348 1.00 0.00 C ATOM 315 OG1 THR A 21 23.450 20.014 23.523 1.00 0.00 O ATOM 316 CG2 THR A 21 23.059 19.304 25.740 1.00 0.00 C ATOM 0 H THR A 21 23.882 17.541 23.384 1.00 0.00 H new ATOM 0 HA THR A 21 21.301 17.650 24.553 1.00 0.00 H new ATOM 0 HB THR A 21 21.588 20.105 24.393 1.00 0.00 H new ATOM 0 HG1 THR A 21 23.636 19.408 22.776 1.00 0.00 H new ATOM 0 HG21 THR A 21 23.431 20.271 26.080 1.00 0.00 H new ATOM 0 HG22 THR A 21 22.295 18.947 26.430 1.00 0.00 H new ATOM 0 HG23 THR A 21 23.882 18.590 25.708 1.00 0.00 H new ATOM 324 N TYR A 22 21.569 18.364 21.371 1.00 0.00 N ATOM 325 CA TYR A 22 20.903 18.670 20.084 1.00 0.00 C ATOM 326 C TYR A 22 19.490 18.045 19.927 1.00 0.00 C ATOM 327 O TYR A 22 18.566 18.811 19.685 1.00 0.00 O ATOM 328 CB TYR A 22 21.890 18.435 18.939 1.00 0.00 C ATOM 329 CG TYR A 22 21.433 18.890 17.564 1.00 0.00 C ATOM 330 CD1 TYR A 22 21.318 20.268 17.296 1.00 0.00 C ATOM 331 CD2 TYR A 22 21.247 17.956 16.522 1.00 0.00 C ATOM 332 CE1 TYR A 22 21.049 20.714 15.989 1.00 0.00 C ATOM 333 CE2 TYR A 22 20.952 18.404 15.220 1.00 0.00 C ATOM 334 CZ TYR A 22 20.865 19.784 14.944 1.00 0.00 C ATOM 335 OH TYR A 22 20.662 20.221 13.675 1.00 0.00 O ATOM 0 H TYR A 22 22.542 18.083 21.249 1.00 0.00 H new ATOM 0 HA TYR A 22 20.646 19.729 20.057 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.822 18.947 19.178 1.00 0.00 H new ATOM 0 HB3 TYR A 22 22.114 17.369 18.892 1.00 0.00 H new ATOM 0 HD1 TYR A 22 21.437 20.984 18.096 1.00 0.00 H new ATOM 0 HD2 TYR A 22 21.331 16.898 16.723 1.00 0.00 H new ATOM 0 HE1 TYR A 22 20.983 21.772 15.785 1.00 0.00 H new ATOM 0 HE2 TYR A 22 20.792 17.687 14.429 1.00 0.00 H new ATOM 0 HH TYR A 22 20.555 19.452 13.077 1.00 0.00 H new ATOM 345 N PRO A 23 19.273 16.722 20.112 1.00 0.00 N ATOM 346 CA PRO A 23 17.957 16.069 20.016 1.00 0.00 C ATOM 347 C PRO A 23 16.888 16.566 21.030 1.00 0.00 C ATOM 348 O PRO A 23 15.738 16.144 20.942 1.00 0.00 O ATOM 349 CB PRO A 23 18.180 14.583 20.234 1.00 0.00 C ATOM 350 CG PRO A 23 19.644 14.377 19.872 1.00 0.00 C ATOM 351 CD PRO A 23 20.270 15.685 20.339 1.00 0.00 C ATOM 0 HA PRO A 23 17.554 16.315 19.034 1.00 0.00 H new ATOM 0 HB2 PRO A 23 17.979 14.296 21.266 1.00 0.00 H new ATOM 0 HB3 PRO A 23 17.524 13.983 19.603 1.00 0.00 H new ATOM 0 HG2 PRO A 23 20.073 13.514 20.381 1.00 0.00 H new ATOM 0 HG3 PRO A 23 19.782 14.217 18.803 1.00 0.00 H new ATOM 0 HD2 PRO A 23 20.541 15.631 21.393 1.00 0.00 H new ATOM 0 HD3 PRO A 23 21.184 15.897 19.785 1.00 0.00 H new ATOM 359 N ARG A 24 17.240 17.450 21.968 1.00 0.00 N ATOM 360 CA ARG A 24 16.319 18.036 22.983 1.00 0.00 C ATOM 361 C ARG A 24 16.300 19.596 22.887 1.00 0.00 C ATOM 362 O ARG A 24 15.291 20.187 23.213 1.00 0.00 O ATOM 363 CB ARG A 24 16.651 17.549 24.390 1.00 0.00 C ATOM 364 CG ARG A 24 15.537 17.866 25.413 1.00 0.00 C ATOM 365 CD ARG A 24 15.845 17.330 26.817 1.00 0.00 C ATOM 366 NE ARG A 24 14.769 17.656 27.788 1.00 0.00 N ATOM 367 CZ ARG A 24 13.693 16.943 28.087 1.00 0.00 C ATOM 368 NH1 ARG A 24 13.427 15.804 27.508 1.00 0.00 N ATOM 369 NH2 ARG A 24 12.848 17.353 28.990 1.00 0.00 N ATOM 0 H ARG A 24 18.196 17.796 22.056 1.00 0.00 H new ATOM 0 HA ARG A 24 15.310 17.686 22.763 1.00 0.00 H new ATOM 0 HB2 ARG A 24 16.820 16.472 24.366 1.00 0.00 H new ATOM 0 HB3 ARG A 24 17.582 18.011 24.719 1.00 0.00 H new ATOM 0 HG2 ARG A 24 15.395 18.945 25.465 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.598 17.437 25.064 1.00 0.00 H new ATOM 0 HD2 ARG A 24 15.976 16.249 26.771 1.00 0.00 H new ATOM 0 HD3 ARG A 24 16.788 17.751 27.166 1.00 0.00 H new ATOM 0 HE ARG A 24 14.871 18.540 28.287 1.00 0.00 H new ATOM 0 HH11 ARG A 24 14.058 15.433 26.798 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.588 15.284 27.766 1.00 0.00 H new ATOM 0 HH21 ARG A 24 13.010 18.234 29.478 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.024 16.793 29.209 1.00 0.00 H new ATOM 383 N THR A 25 17.368 20.230 22.416 1.00 0.00 N ATOM 384 CA THR A 25 17.452 21.701 22.290 1.00 0.00 C ATOM 385 C THR A 25 18.470 22.183 21.248 1.00 0.00 C ATOM 386 O THR A 25 19.669 21.930 21.342 1.00 0.00 O ATOM 387 CB THR A 25 17.683 22.347 23.667 1.00 0.00 C ATOM 388 OG1 THR A 25 17.677 23.742 23.519 1.00 0.00 O ATOM 389 CG2 THR A 25 18.966 21.947 24.400 1.00 0.00 C ATOM 0 H THR A 25 18.210 19.745 22.106 1.00 0.00 H new ATOM 0 HA THR A 25 16.487 22.033 21.906 1.00 0.00 H new ATOM 0 HB THR A 25 16.869 21.974 24.288 1.00 0.00 H new ATOM 0 HG1 THR A 25 17.822 24.164 24.391 1.00 0.00 H new ATOM 0 HG21 THR A 25 19.016 22.467 25.357 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.967 20.871 24.572 1.00 0.00 H new ATOM 0 HG23 THR A 25 19.831 22.218 23.794 1.00 0.00 H new ATOM 397 N ASN A 26 17.971 22.910 20.251 1.00 0.00 N ATOM 398 CA ASN A 26 18.745 23.504 19.145 1.00 0.00 C ATOM 399 C ASN A 26 18.595 25.042 19.031 1.00 0.00 C ATOM 400 O ASN A 26 19.355 25.691 18.311 1.00 0.00 O ATOM 401 CB ASN A 26 18.350 22.800 17.832 1.00 0.00 C ATOM 402 CG ASN A 26 16.874 22.942 17.481 1.00 0.00 C ATOM 403 OD1 ASN A 26 16.297 24.020 17.496 1.00 0.00 O ATOM 404 ND2 ASN A 26 16.202 21.852 17.194 1.00 0.00 N ATOM 0 H ASN A 26 16.974 23.114 20.182 1.00 0.00 H new ATOM 0 HA ASN A 26 19.802 23.344 19.356 1.00 0.00 H new ATOM 0 HB2 ASN A 26 18.949 23.207 17.017 1.00 0.00 H new ATOM 0 HB3 ASN A 26 18.596 21.741 17.910 1.00 0.00 H new ATOM 0 HD21 ASN A 26 15.205 21.908 16.985 1.00 0.00 H new ATOM 0 HD22 ASN A 26 16.677 20.949 17.180 1.00 0.00 H new ATOM 411 N THR A 27 17.619 25.626 19.736 1.00 0.00 N ATOM 412 CA THR A 27 17.240 27.049 19.750 1.00 0.00 C ATOM 413 C THR A 27 16.690 27.423 21.133 1.00 0.00 C ATOM 414 O THR A 27 16.300 26.551 21.908 1.00 0.00 O ATOM 415 CB THR A 27 16.184 27.374 18.673 1.00 0.00 C ATOM 416 OG1 THR A 27 15.191 26.376 18.581 1.00 0.00 O ATOM 417 CG2 THR A 27 16.789 27.548 17.280 1.00 0.00 C ATOM 0 H THR A 27 17.027 25.077 20.360 1.00 0.00 H new ATOM 0 HA THR A 27 18.134 27.632 19.529 1.00 0.00 H new ATOM 0 HB THR A 27 15.743 28.316 18.999 1.00 0.00 H new ATOM 0 HG1 THR A 27 15.584 25.556 18.217 1.00 0.00 H new ATOM 0 HG21 THR A 27 15.998 27.775 16.565 1.00 0.00 H new ATOM 0 HG22 THR A 27 17.509 28.366 17.296 1.00 0.00 H new ATOM 0 HG23 THR A 27 17.292 26.627 16.984 1.00 0.00 H new ATOM 425 N GLY A 28 16.657 28.722 21.460 1.00 0.00 N ATOM 426 CA GLY A 28 16.136 29.234 22.733 1.00 0.00 C ATOM 427 C GLY A 28 16.982 30.362 23.335 1.00 0.00 C ATOM 428 O GLY A 28 16.533 31.502 23.444 1.00 0.00 O ATOM 0 H GLY A 28 16.996 29.456 20.838 1.00 0.00 H new ATOM 0 HA2 GLY A 28 15.119 29.596 22.580 1.00 0.00 H new ATOM 0 HA3 GLY A 28 16.078 28.414 23.448 1.00 0.00 H new ATOM 432 N SER A 29 18.217 30.058 23.746 1.00 0.00 N ATOM 433 CA SER A 29 19.158 31.048 24.317 1.00 0.00 C ATOM 434 C SER A 29 20.599 30.603 24.079 1.00 0.00 C ATOM 435 O SER A 29 20.981 29.514 24.508 1.00 0.00 O ATOM 436 CB SER A 29 18.921 31.225 25.829 1.00 0.00 C ATOM 437 OG SER A 29 17.578 31.577 26.118 1.00 0.00 O ATOM 0 H SER A 29 18.602 29.115 23.695 1.00 0.00 H new ATOM 0 HA SER A 29 18.984 32.003 23.820 1.00 0.00 H new ATOM 0 HB2 SER A 29 19.173 30.299 26.346 1.00 0.00 H new ATOM 0 HB3 SER A 29 19.589 31.996 26.213 1.00 0.00 H new ATOM 0 HG SER A 29 17.468 31.679 27.086 1.00 0.00 H new ATOM 443 N GLY A 30 21.375 31.412 23.350 1.00 0.00 N ATOM 444 CA GLY A 30 22.767 31.106 22.989 1.00 0.00 C ATOM 445 C GLY A 30 23.295 32.072 21.918 1.00 0.00 C ATOM 446 O GLY A 30 23.360 33.278 22.164 1.00 0.00 O ATOM 0 H GLY A 30 21.052 32.309 22.989 1.00 0.00 H new ATOM 0 HA2 GLY A 30 23.396 31.166 23.877 1.00 0.00 H new ATOM 0 HA3 GLY A 30 22.832 30.082 22.621 1.00 0.00 H new ATOM 450 N THR A 31 23.649 31.570 20.725 1.00 0.00 N ATOM 451 CA THR A 31 24.144 32.396 19.599 1.00 0.00 C ATOM 452 C THR A 31 23.704 31.805 18.236 1.00 0.00 C ATOM 453 O THR A 31 23.848 30.593 18.056 1.00 0.00 O ATOM 454 CB THR A 31 25.658 32.572 19.661 1.00 0.00 C ATOM 455 OG1 THR A 31 26.089 33.391 18.609 1.00 0.00 O ATOM 456 CG2 THR A 31 26.491 31.279 19.587 1.00 0.00 C ATOM 0 H THR A 31 23.602 30.575 20.507 1.00 0.00 H new ATOM 0 HA THR A 31 23.695 33.385 19.694 1.00 0.00 H new ATOM 0 HB THR A 31 25.827 33.007 20.646 1.00 0.00 H new ATOM 0 HG1 THR A 31 27.062 33.500 18.657 1.00 0.00 H new ATOM 0 HG21 THR A 31 27.551 31.526 19.640 1.00 0.00 H new ATOM 0 HG22 THR A 31 26.228 30.628 20.421 1.00 0.00 H new ATOM 0 HG23 THR A 31 26.284 30.766 18.648 1.00 0.00 H new ATOM 464 N PRO A 32 23.148 32.597 17.286 1.00 0.00 N ATOM 465 CA PRO A 32 22.761 32.095 15.956 1.00 0.00 C ATOM 466 C PRO A 32 23.948 31.578 15.095 1.00 0.00 C ATOM 467 O PRO A 32 23.683 30.998 14.044 1.00 0.00 O ATOM 468 CB PRO A 32 22.047 33.278 15.256 1.00 0.00 C ATOM 469 CG PRO A 32 21.710 34.256 16.381 1.00 0.00 C ATOM 470 CD PRO A 32 22.820 34.016 17.402 1.00 0.00 C ATOM 0 HA PRO A 32 22.121 31.221 16.073 1.00 0.00 H new ATOM 0 HB2 PRO A 32 22.691 33.742 14.509 1.00 0.00 H new ATOM 0 HB3 PRO A 32 21.147 32.946 14.739 1.00 0.00 H new ATOM 0 HG2 PRO A 32 21.704 35.287 16.029 1.00 0.00 H new ATOM 0 HG3 PRO A 32 20.725 34.058 16.804 1.00 0.00 H new ATOM 0 HD2 PRO A 32 23.689 34.639 17.192 1.00 0.00 H new ATOM 0 HD3 PRO A 32 22.487 34.262 18.410 1.00 0.00 H new HETATM 478 N NH2 A 33 25.206 31.783 15.504 1.00 0.00 N TER 481 NH2 A 33