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= 0.926 K(o=2.1,f=-2.7) USER MOD Set 1.2: A 27 THR OG1 : rot -65:sc= 1.19 USER MOD Set 2.1: A 17 HIS : no HE2:sc= 0.998 K(o=1.9,f=-5.9!) USER MOD Set 2.2: A 20 GLN : amide:sc= 0.877 K(o=1.9,f=-0.8) USER MOD Set 3.1: A 11 LYS NZ :NH3+ -105:sc= 0.0467 (180deg=0) USER MOD Set 3.2: A 14 GLN : amide:sc= 0.0485 X(o=0.095,f=-0.046) USER MOD Set 4.1: A 3 ASN : amide:sc= 0.877 X(o=1.7,f=1.4) USER MOD Set 4.2: A 5 SER OG : rot 180:sc= 0.0857 USER MOD Set 4.3: A 6 THR OG1 : rot 180:sc= 0.695 USER MOD Single : A 1 CYS N :NH3+ 150:sc= 0.0306 (180deg=0) USER MOD Single : A 2 SER OG : rot -92:sc= 0.134 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 32:sc= 1.11 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 44.022 30.163 24.810 1.00 0.00 N ATOM 2 CA CYS A 1 44.227 28.727 25.133 1.00 0.00 C ATOM 3 C CYS A 1 45.434 28.600 26.063 1.00 0.00 C ATOM 4 O CYS A 1 46.441 29.251 25.798 1.00 0.00 O ATOM 5 CB CYS A 1 44.422 27.877 23.859 1.00 0.00 C ATOM 6 SG CYS A 1 45.043 26.188 24.139 1.00 0.00 S ATOM 0 H1 CYS A 1 43.601 30.249 23.863 1.00 0.00 H new ATOM 0 H2 CYS A 1 43.384 30.589 25.512 1.00 0.00 H new ATOM 0 H3 CYS A 1 44.937 30.657 24.828 1.00 0.00 H new ATOM 0 HA CYS A 1 43.335 28.346 25.631 1.00 0.00 H new ATOM 0 HB2 CYS A 1 43.468 27.814 23.335 1.00 0.00 H new ATOM 0 HB3 CYS A 1 45.115 28.397 23.198 1.00 0.00 H new ATOM 11 N SER A 2 45.323 27.812 27.137 1.00 0.00 N ATOM 12 CA SER A 2 46.387 27.532 28.108 1.00 0.00 C ATOM 13 C SER A 2 47.343 26.437 27.601 1.00 0.00 C ATOM 14 O SER A 2 48.473 26.736 27.207 1.00 0.00 O ATOM 15 CB SER A 2 45.755 27.156 29.458 1.00 0.00 C ATOM 16 OG SER A 2 44.715 26.205 29.260 1.00 0.00 O ATOM 0 H SER A 2 44.452 27.331 27.364 1.00 0.00 H new ATOM 0 HA SER A 2 46.991 28.429 28.240 1.00 0.00 H new ATOM 0 HB2 SER A 2 46.515 26.744 30.122 1.00 0.00 H new ATOM 0 HB3 SER A 2 45.357 28.047 29.943 1.00 0.00 H new ATOM 0 HG SER A 2 43.860 26.672 29.154 1.00 0.00 H new ATOM 22 N ASN A 3 46.884 25.175 27.567 1.00 0.00 N ATOM 23 CA ASN A 3 47.622 24.012 27.071 1.00 0.00 C ATOM 24 C ASN A 3 46.907 23.370 25.871 1.00 0.00 C ATOM 25 O ASN A 3 45.751 22.969 25.984 1.00 0.00 O ATOM 26 CB ASN A 3 47.822 23.005 28.212 1.00 0.00 C ATOM 27 CG ASN A 3 48.494 21.752 27.681 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.455 21.811 26.934 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.981 20.587 27.982 1.00 0.00 N ATOM 0 H ASN A 3 45.950 24.932 27.899 1.00 0.00 H new ATOM 0 HA ASN A 3 48.601 24.338 26.719 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.431 23.450 28.999 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.860 22.752 28.658 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.385 19.736 27.592 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.177 20.530 28.607 1.00 0.00 H new ATOM 36 N LEU A 4 47.600 23.264 24.734 1.00 0.00 N ATOM 37 CA LEU A 4 47.107 22.733 23.455 1.00 0.00 C ATOM 38 C LEU A 4 46.280 21.439 23.567 1.00 0.00 C ATOM 39 O LEU A 4 45.119 21.430 23.162 1.00 0.00 O ATOM 40 CB LEU A 4 48.281 22.577 22.465 1.00 0.00 C ATOM 41 CG LEU A 4 49.042 23.878 22.140 1.00 0.00 C ATOM 42 CD1 LEU A 4 50.239 23.563 21.247 1.00 0.00 C ATOM 43 CD2 LEU A 4 48.168 24.905 21.421 1.00 0.00 C ATOM 0 H LEU A 4 48.574 23.562 24.675 1.00 0.00 H new ATOM 0 HA LEU A 4 46.399 23.468 23.073 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.987 21.854 22.874 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.898 22.157 21.535 1.00 0.00 H new ATOM 0 HG LEU A 4 49.359 24.304 23.092 1.00 0.00 H new ATOM 0 HD11 LEU A 4 50.775 24.484 21.019 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.907 22.873 21.763 1.00 0.00 H new ATOM 0 HD13 LEU A 4 49.891 23.106 20.320 1.00 0.00 H new ATOM 0 HD21 LEU A 4 48.753 25.801 21.216 1.00 0.00 H new ATOM 0 HD22 LEU A 4 47.809 24.484 20.482 1.00 0.00 H new ATOM 0 HD23 LEU A 4 47.317 25.164 22.051 1.00 0.00 H new ATOM 55 N SER A 5 46.844 20.348 24.098 1.00 0.00 N ATOM 56 CA SER A 5 46.110 19.069 24.254 1.00 0.00 C ATOM 57 C SER A 5 44.849 19.224 25.111 1.00 0.00 C ATOM 58 O SER A 5 43.796 18.704 24.749 1.00 0.00 O ATOM 59 CB SER A 5 47.022 17.962 24.784 1.00 0.00 C ATOM 60 OG SER A 5 47.714 18.365 25.952 1.00 0.00 O ATOM 0 H SER A 5 47.808 20.317 24.430 1.00 0.00 H new ATOM 0 HA SER A 5 45.776 18.771 23.260 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.428 17.075 25.002 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.741 17.683 24.014 1.00 0.00 H new ATOM 0 HG SER A 5 48.285 17.632 26.263 1.00 0.00 H new ATOM 66 N THR A 6 44.926 19.972 26.217 1.00 0.00 N ATOM 67 CA THR A 6 43.778 20.243 27.100 1.00 0.00 C ATOM 68 C THR A 6 42.704 21.040 26.344 1.00 0.00 C ATOM 69 O THR A 6 41.517 20.751 26.482 1.00 0.00 O ATOM 70 CB THR A 6 44.210 20.989 28.374 1.00 0.00 C ATOM 71 OG1 THR A 6 45.310 20.330 28.966 1.00 0.00 O ATOM 72 CG2 THR A 6 43.119 21.024 29.442 1.00 0.00 C ATOM 0 H THR A 6 45.792 20.411 26.530 1.00 0.00 H new ATOM 0 HA THR A 6 43.357 19.286 27.407 1.00 0.00 H new ATOM 0 HB THR A 6 44.447 22.005 28.057 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.582 20.810 29.776 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.483 21.563 30.316 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.238 21.528 29.045 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.856 20.005 29.727 1.00 0.00 H new ATOM 80 N CYS A 7 43.102 22.013 25.512 1.00 0.00 N ATOM 81 CA CYS A 7 42.189 22.810 24.682 1.00 0.00 C ATOM 82 C CYS A 7 41.476 21.919 23.646 1.00 0.00 C ATOM 83 O CYS A 7 40.254 22.011 23.514 1.00 0.00 O ATOM 84 CB CYS A 7 42.941 23.967 24.024 1.00 0.00 C ATOM 85 SG CYS A 7 43.584 25.207 25.179 1.00 0.00 S ATOM 0 H CYS A 7 44.082 22.272 25.395 1.00 0.00 H new ATOM 0 HA CYS A 7 41.417 23.241 25.319 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.773 23.561 23.448 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.274 24.460 23.317 1.00 0.00 H new ATOM 90 N VAL A 8 42.202 21.018 22.960 1.00 0.00 N ATOM 91 CA VAL A 8 41.632 20.057 21.985 1.00 0.00 C ATOM 92 C VAL A 8 40.591 19.167 22.673 1.00 0.00 C ATOM 93 O VAL A 8 39.460 19.049 22.193 1.00 0.00 O ATOM 94 CB VAL A 8 42.730 19.220 21.299 1.00 0.00 C ATOM 95 CG1 VAL A 8 42.167 18.050 20.477 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.549 20.093 20.342 1.00 0.00 C ATOM 0 H VAL A 8 43.213 20.932 23.065 1.00 0.00 H new ATOM 0 HA VAL A 8 41.135 20.623 21.197 1.00 0.00 H new ATOM 0 HB VAL A 8 43.345 18.823 22.107 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.988 17.499 20.019 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.603 17.384 21.130 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.510 18.436 19.698 1.00 0.00 H new ATOM 0 HG21 VAL A 8 44.320 19.487 19.866 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.893 20.510 19.578 1.00 0.00 H new ATOM 0 HG23 VAL A 8 44.018 20.903 20.900 1.00 0.00 H new ATOM 106 N LEU A 9 40.952 18.563 23.816 1.00 0.00 N ATOM 107 CA LEU A 9 40.032 17.738 24.599 1.00 0.00 C ATOM 108 C LEU A 9 38.805 18.558 25.024 1.00 0.00 C ATOM 109 O LEU A 9 37.676 18.091 24.889 1.00 0.00 O ATOM 110 CB LEU A 9 40.754 17.137 25.816 1.00 0.00 C ATOM 111 CG LEU A 9 41.756 16.025 25.458 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.613 15.686 26.674 1.00 0.00 C ATOM 113 CD2 LEU A 9 41.056 14.744 25.005 1.00 0.00 C ATOM 0 H LEU A 9 41.887 18.635 24.218 1.00 0.00 H new ATOM 0 HA LEU A 9 39.683 16.914 23.977 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.281 17.932 26.343 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.011 16.736 26.505 1.00 0.00 H new ATOM 0 HG LEU A 9 42.368 16.402 24.639 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.320 14.898 26.413 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.160 16.573 26.992 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.972 15.344 27.487 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.803 13.988 24.763 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.414 14.377 25.806 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.451 14.952 24.122 1.00 0.00 H new ATOM 125 N GLY A 10 39.011 19.812 25.443 1.00 0.00 N ATOM 126 CA GLY A 10 37.933 20.732 25.820 1.00 0.00 C ATOM 127 C GLY A 10 36.966 20.940 24.658 1.00 0.00 C ATOM 128 O GLY A 10 35.758 20.857 24.861 1.00 0.00 O ATOM 0 H GLY A 10 39.942 20.220 25.531 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.394 20.335 26.680 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.356 21.690 26.123 1.00 0.00 H new ATOM 132 N LYS A 11 37.473 21.191 23.441 1.00 0.00 N ATOM 133 CA LYS A 11 36.644 21.354 22.230 1.00 0.00 C ATOM 134 C LYS A 11 35.897 20.060 21.901 1.00 0.00 C ATOM 135 O LYS A 11 34.727 20.125 21.547 1.00 0.00 O ATOM 136 CB LYS A 11 37.459 21.861 21.027 1.00 0.00 C ATOM 137 CG LYS A 11 37.999 23.292 21.182 1.00 0.00 C ATOM 138 CD LYS A 11 36.918 24.350 21.443 1.00 0.00 C ATOM 139 CE LYS A 11 37.531 25.754 21.460 1.00 0.00 C ATOM 140 NZ LYS A 11 36.496 26.775 21.743 1.00 0.00 N ATOM 0 H LYS A 11 38.473 21.288 23.265 1.00 0.00 H new ATOM 0 HA LYS A 11 35.904 22.124 22.447 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.298 21.185 20.862 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.833 21.817 20.135 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.715 23.311 22.004 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.544 23.562 20.278 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.151 24.292 20.671 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.428 24.150 22.396 1.00 0.00 H new ATOM 0 HE2 LYS A 11 38.315 25.805 22.216 1.00 0.00 H new ATOM 0 HE3 LYS A 11 38.001 25.962 20.499 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 36.260 27.282 20.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 35.643 26.311 22.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 36.858 27.450 22.446 1.00 0.00 H new ATOM 154 N LEU A 12 36.519 18.891 22.061 1.00 0.00 N ATOM 155 CA LEU A 12 35.859 17.586 21.825 1.00 0.00 C ATOM 156 C LEU A 12 34.696 17.425 22.833 1.00 0.00 C ATOM 157 O LEU A 12 33.583 17.091 22.431 1.00 0.00 O ATOM 158 CB LEU A 12 36.861 16.436 21.886 1.00 0.00 C ATOM 159 CG LEU A 12 37.763 16.348 20.636 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.936 15.402 20.903 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.000 15.816 19.417 1.00 0.00 C ATOM 0 H LEU A 12 37.492 18.812 22.357 1.00 0.00 H new ATOM 0 HA LEU A 12 35.444 17.558 20.817 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.487 16.555 22.770 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.320 15.497 22.002 1.00 0.00 H new ATOM 0 HG LEU A 12 38.114 17.358 20.426 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.567 15.346 20.016 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.522 15.777 21.742 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.555 14.409 21.141 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.671 15.770 18.559 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.619 14.818 19.634 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.167 16.481 19.190 1.00 0.00 H new ATOM 173 N SER A 13 34.920 17.760 24.114 1.00 0.00 N ATOM 174 CA SER A 13 33.872 17.704 25.138 1.00 0.00 C ATOM 175 C SER A 13 32.781 18.743 24.796 1.00 0.00 C ATOM 176 O SER A 13 31.611 18.450 24.985 1.00 0.00 O ATOM 177 CB SER A 13 34.437 18.003 26.534 1.00 0.00 C ATOM 178 OG SER A 13 35.310 16.966 26.951 1.00 0.00 O ATOM 0 H SER A 13 35.825 18.074 24.464 1.00 0.00 H new ATOM 0 HA SER A 13 33.454 16.698 25.150 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.972 18.953 26.520 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.620 18.108 27.248 1.00 0.00 H new ATOM 0 HG SER A 13 35.662 17.173 27.842 1.00 0.00 H new ATOM 184 N GLN A 14 33.134 19.897 24.226 1.00 0.00 N ATOM 185 CA GLN A 14 32.192 20.934 23.787 1.00 0.00 C ATOM 186 C GLN A 14 31.329 20.418 22.618 1.00 0.00 C ATOM 187 O GLN A 14 30.137 20.709 22.541 1.00 0.00 O ATOM 188 CB GLN A 14 32.967 22.212 23.374 1.00 0.00 C ATOM 189 CG GLN A 14 32.134 23.495 23.531 1.00 0.00 C ATOM 190 CD GLN A 14 32.741 24.698 22.792 1.00 0.00 C ATOM 191 OE1 GLN A 14 33.920 25.030 22.882 1.00 0.00 O ATOM 192 NE2 GLN A 14 31.943 25.418 22.033 1.00 0.00 N ATOM 0 H GLN A 14 34.108 20.145 24.051 1.00 0.00 H new ATOM 0 HA GLN A 14 31.528 21.181 24.615 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.870 22.295 23.979 1.00 0.00 H new ATOM 0 HB3 GLN A 14 33.287 22.117 22.336 1.00 0.00 H new ATOM 0 HG2 GLN A 14 31.126 23.316 23.156 1.00 0.00 H new ATOM 0 HG3 GLN A 14 32.042 23.735 24.590 1.00 0.00 H new ATOM 0 HE21 GLN A 14 30.960 25.163 21.941 1.00 0.00 H new ATOM 0 HE22 GLN A 14 32.308 26.231 21.536 1.00 0.00 H new ATOM 201 N GLU A 15 31.913 19.601 21.723 1.00 0.00 N ATOM 202 CA GLU A 15 31.213 18.988 20.578 1.00 0.00 C ATOM 203 C GLU A 15 30.215 17.939 21.114 1.00 0.00 C ATOM 204 O GLU A 15 29.051 17.947 20.712 1.00 0.00 O ATOM 205 CB GLU A 15 32.225 18.437 19.544 1.00 0.00 C ATOM 206 CG GLU A 15 31.561 18.241 18.173 1.00 0.00 C ATOM 207 CD GLU A 15 32.545 18.420 17.003 1.00 0.00 C ATOM 208 OE1 GLU A 15 32.920 19.592 16.727 1.00 0.00 O ATOM 209 OE2 GLU A 15 32.861 17.405 16.347 1.00 0.00 O ATOM 0 H GLU A 15 32.899 19.344 21.775 1.00 0.00 H new ATOM 0 HA GLU A 15 30.634 19.732 20.031 1.00 0.00 H new ATOM 0 HB2 GLU A 15 33.065 19.125 19.450 1.00 0.00 H new ATOM 0 HB3 GLU A 15 32.629 17.487 19.895 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.124 17.243 18.125 1.00 0.00 H new ATOM 0 HG3 GLU A 15 30.743 18.953 18.066 1.00 0.00 H new ATOM 216 N LEU A 16 30.638 17.122 22.094 1.00 0.00 N ATOM 217 CA LEU A 16 29.791 16.130 22.749 1.00 0.00 C ATOM 218 C LEU A 16 28.674 16.860 23.530 1.00 0.00 C ATOM 219 O LEU A 16 27.547 16.370 23.616 1.00 0.00 O ATOM 220 CB LEU A 16 30.619 15.230 23.680 1.00 0.00 C ATOM 221 CG LEU A 16 31.556 14.243 22.968 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.487 13.597 23.993 1.00 0.00 C ATOM 223 CD2 LEU A 16 30.782 13.127 22.263 1.00 0.00 C ATOM 0 H LEU A 16 31.593 17.138 22.453 1.00 0.00 H new ATOM 0 HA LEU A 16 29.339 15.485 21.995 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.215 15.864 24.337 1.00 0.00 H new ATOM 0 HB3 LEU A 16 29.937 14.665 24.315 1.00 0.00 H new ATOM 0 HG LEU A 16 32.117 14.807 22.222 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.153 12.896 23.489 1.00 0.00 H new ATOM 0 HD12 LEU A 16 33.078 14.369 24.485 1.00 0.00 H new ATOM 0 HD13 LEU A 16 31.895 13.064 24.737 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.483 12.452 21.773 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.196 12.572 22.995 1.00 0.00 H new ATOM 0 HD23 LEU A 16 30.115 13.561 21.518 1.00 0.00 H new ATOM 235 N HIS A 17 28.938 18.076 24.042 1.00 0.00 N ATOM 236 CA HIS A 17 27.959 18.864 24.795 1.00 0.00 C ATOM 237 C HIS A 17 26.882 19.355 23.827 1.00 0.00 C ATOM 238 O HIS A 17 25.698 19.192 24.111 1.00 0.00 O ATOM 239 CB HIS A 17 28.647 19.993 25.567 1.00 0.00 C ATOM 240 CG HIS A 17 27.784 20.610 26.639 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.930 19.934 27.487 1.00 0.00 N ATOM 242 CD2 HIS A 17 27.775 21.927 27.008 1.00 0.00 C ATOM 243 CE1 HIS A 17 26.407 20.832 28.338 1.00 0.00 C ATOM 244 NE2 HIS A 17 26.895 22.056 28.084 1.00 0.00 N ATOM 0 H HIS A 17 29.842 18.537 23.942 1.00 0.00 H new ATOM 0 HA HIS A 17 27.472 18.250 25.553 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.557 19.606 26.024 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.949 20.770 24.864 1.00 0.00 H new ATOM 0 HD1 HIS A 17 26.732 18.934 27.470 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.345 22.722 26.550 1.00 0.00 H new ATOM 0 HE1 HIS A 17 25.695 20.602 29.116 1.00 0.00 H new ATOM 252 N LYS A 18 27.229 19.905 22.642 1.00 0.00 N ATOM 253 CA LYS A 18 26.196 20.323 21.659 1.00 0.00 C ATOM 254 C LYS A 18 25.352 19.117 21.187 1.00 0.00 C ATOM 255 O LYS A 18 24.149 19.266 20.938 1.00 0.00 O ATOM 256 CB LYS A 18 26.712 21.254 20.538 1.00 0.00 C ATOM 257 CG LYS A 18 27.771 20.703 19.569 1.00 0.00 C ATOM 258 CD LYS A 18 28.198 21.756 18.519 1.00 0.00 C ATOM 259 CE LYS A 18 29.309 21.207 17.609 1.00 0.00 C ATOM 260 NZ LYS A 18 29.787 22.185 16.599 1.00 0.00 N ATOM 0 H LYS A 18 28.191 20.068 22.345 1.00 0.00 H new ATOM 0 HA LYS A 18 25.505 20.980 22.187 1.00 0.00 H new ATOM 0 HB2 LYS A 18 25.853 21.572 19.947 1.00 0.00 H new ATOM 0 HB3 LYS A 18 27.123 22.147 21.009 1.00 0.00 H new ATOM 0 HG2 LYS A 18 28.645 20.378 20.133 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.375 19.824 19.061 1.00 0.00 H new ATOM 0 HD2 LYS A 18 27.337 22.043 17.915 1.00 0.00 H new ATOM 0 HD3 LYS A 18 28.548 22.657 19.023 1.00 0.00 H new ATOM 0 HE2 LYS A 18 30.151 20.894 18.226 1.00 0.00 H new ATOM 0 HE3 LYS A 18 28.941 20.318 17.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.534 21.750 16.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 28.995 22.467 15.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 30.167 23.024 17.081 1.00 0.00 H new ATOM 274 N LEU A 19 25.947 17.913 21.167 1.00 0.00 N ATOM 275 CA LEU A 19 25.263 16.665 20.810 1.00 0.00 C ATOM 276 C LEU A 19 24.191 16.338 21.883 1.00 0.00 C ATOM 277 O LEU A 19 23.143 15.804 21.540 1.00 0.00 O ATOM 278 CB LEU A 19 26.303 15.536 20.659 1.00 0.00 C ATOM 279 CG LEU A 19 25.750 14.137 20.302 1.00 0.00 C ATOM 280 CD1 LEU A 19 25.570 13.970 18.792 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.707 13.049 20.800 1.00 0.00 C ATOM 0 H LEU A 19 26.931 17.780 21.402 1.00 0.00 H new ATOM 0 HA LEU A 19 24.750 16.770 19.854 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.016 15.829 19.888 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.859 15.456 21.593 1.00 0.00 H new ATOM 0 HG LEU A 19 24.778 14.041 20.786 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.180 12.975 18.580 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.870 14.720 18.424 1.00 0.00 H new ATOM 0 HD13 LEU A 19 26.532 14.096 18.295 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.308 12.068 20.543 1.00 0.00 H new ATOM 0 HD22 LEU A 19 27.682 13.179 20.330 1.00 0.00 H new ATOM 0 HD23 LEU A 19 26.813 13.126 21.882 1.00 0.00 H new ATOM 293 N GLN A 20 24.411 16.672 23.166 1.00 0.00 N ATOM 294 CA GLN A 20 23.424 16.458 24.243 1.00 0.00 C ATOM 295 C GLN A 20 22.197 17.370 24.077 1.00 0.00 C ATOM 296 O GLN A 20 21.076 16.966 24.389 1.00 0.00 O ATOM 297 CB GLN A 20 24.033 16.706 25.632 1.00 0.00 C ATOM 298 CG GLN A 20 25.118 15.698 26.035 1.00 0.00 C ATOM 299 CD GLN A 20 25.788 16.052 27.365 1.00 0.00 C ATOM 300 OE1 GLN A 20 26.192 17.179 27.618 1.00 0.00 O ATOM 301 NE2 GLN A 20 25.972 15.104 28.257 1.00 0.00 N ATOM 0 H GLN A 20 25.280 17.099 23.488 1.00 0.00 H new ATOM 0 HA GLN A 20 23.115 15.416 24.166 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.459 17.709 25.655 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.236 16.681 26.375 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.676 14.704 26.109 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.875 15.653 25.252 1.00 0.00 H new ATOM 0 HE21 GLN A 20 25.644 14.157 28.069 1.00 0.00 H new ATOM 0 HE22 GLN A 20 26.443 15.316 29.137 1.00 0.00 H new ATOM 310 N THR A 21 22.379 18.591 23.551 1.00 0.00 N ATOM 311 CA THR A 21 21.269 19.529 23.278 1.00 0.00 C ATOM 312 C THR A 21 20.468 19.159 22.027 1.00 0.00 C ATOM 313 O THR A 21 19.248 19.290 22.062 1.00 0.00 O ATOM 314 CB THR A 21 21.730 20.995 23.149 1.00 0.00 C ATOM 315 OG1 THR A 21 23.024 21.128 22.605 1.00 0.00 O ATOM 316 CG2 THR A 21 21.778 21.672 24.516 1.00 0.00 C ATOM 0 H THR A 21 23.297 18.959 23.302 1.00 0.00 H new ATOM 0 HA THR A 21 20.626 19.438 24.153 1.00 0.00 H new ATOM 0 HB THR A 21 21.001 21.458 22.484 1.00 0.00 H new ATOM 0 HG1 THR A 21 23.187 20.402 21.968 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.106 22.705 24.399 1.00 0.00 H new ATOM 0 HG22 THR A 21 20.785 21.655 24.965 1.00 0.00 H new ATOM 0 HG23 THR A 21 22.477 21.140 25.161 1.00 0.00 H new ATOM 324 N TYR A 22 21.124 18.660 20.971 1.00 0.00 N ATOM 325 CA TYR A 22 20.541 18.298 19.675 1.00 0.00 C ATOM 326 C TYR A 22 19.144 17.618 19.746 1.00 0.00 C ATOM 327 O TYR A 22 18.209 18.141 19.133 1.00 0.00 O ATOM 328 CB TYR A 22 21.611 17.555 18.842 1.00 0.00 C ATOM 329 CG TYR A 22 21.156 16.915 17.541 1.00 0.00 C ATOM 330 CD1 TYR A 22 20.750 17.714 16.453 1.00 0.00 C ATOM 331 CD2 TYR A 22 21.206 15.513 17.405 1.00 0.00 C ATOM 332 CE1 TYR A 22 20.409 17.113 15.226 1.00 0.00 C ATOM 333 CE2 TYR A 22 20.860 14.910 16.184 1.00 0.00 C ATOM 334 CZ TYR A 22 20.469 15.708 15.091 1.00 0.00 C ATOM 335 OH TYR A 22 20.133 15.117 13.914 1.00 0.00 O ATOM 0 H TYR A 22 22.129 18.489 21.001 1.00 0.00 H new ATOM 0 HA TYR A 22 20.280 19.213 19.142 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.409 18.260 18.611 1.00 0.00 H new ATOM 0 HB3 TYR A 22 22.046 16.776 19.468 1.00 0.00 H new ATOM 0 HD1 TYR A 22 20.700 18.787 16.560 1.00 0.00 H new ATOM 0 HD2 TYR A 22 21.511 14.901 18.241 1.00 0.00 H new ATOM 0 HE1 TYR A 22 20.102 17.725 14.390 1.00 0.00 H new ATOM 0 HE2 TYR A 22 20.894 13.835 16.084 1.00 0.00 H new ATOM 0 HH TYR A 22 20.232 14.145 13.996 1.00 0.00 H new ATOM 345 N PRO A 23 18.923 16.523 20.512 1.00 0.00 N ATOM 346 CA PRO A 23 17.613 15.867 20.634 1.00 0.00 C ATOM 347 C PRO A 23 16.478 16.755 21.181 1.00 0.00 C ATOM 348 O PRO A 23 15.311 16.525 20.866 1.00 0.00 O ATOM 349 CB PRO A 23 17.830 14.697 21.604 1.00 0.00 C ATOM 350 CG PRO A 23 19.316 14.388 21.497 1.00 0.00 C ATOM 351 CD PRO A 23 19.923 15.766 21.252 1.00 0.00 C ATOM 0 HA PRO A 23 17.286 15.579 19.635 1.00 0.00 H new ATOM 0 HB2 PRO A 23 17.553 14.969 22.623 1.00 0.00 H new ATOM 0 HB3 PRO A 23 17.224 13.834 21.328 1.00 0.00 H new ATOM 0 HG2 PRO A 23 19.702 13.931 22.408 1.00 0.00 H new ATOM 0 HG3 PRO A 23 19.529 13.699 20.680 1.00 0.00 H new ATOM 0 HD2 PRO A 23 20.166 16.258 22.194 1.00 0.00 H new ATOM 0 HD3 PRO A 23 20.851 15.688 20.685 1.00 0.00 H new ATOM 359 N ARG A 24 16.794 17.796 21.973 1.00 0.00 N ATOM 360 CA ARG A 24 15.824 18.714 22.605 1.00 0.00 C ATOM 361 C ARG A 24 15.759 20.085 21.916 1.00 0.00 C ATOM 362 O ARG A 24 14.783 20.802 22.100 1.00 0.00 O ATOM 363 CB ARG A 24 16.140 18.822 24.118 1.00 0.00 C ATOM 364 CG ARG A 24 14.975 19.383 24.952 1.00 0.00 C ATOM 365 CD ARG A 24 15.270 19.342 26.459 1.00 0.00 C ATOM 366 NE ARG A 24 14.142 19.872 27.253 1.00 0.00 N ATOM 367 CZ ARG A 24 13.704 19.454 28.429 1.00 0.00 C ATOM 368 NH1 ARG A 24 14.241 18.459 29.076 1.00 0.00 N ATOM 369 NH2 ARG A 24 12.694 20.042 28.999 1.00 0.00 N ATOM 0 H ARG A 24 17.761 18.030 22.199 1.00 0.00 H new ATOM 0 HA ARG A 24 14.824 18.297 22.483 1.00 0.00 H new ATOM 0 HB2 ARG A 24 16.405 17.835 24.497 1.00 0.00 H new ATOM 0 HB3 ARG A 24 17.013 19.460 24.254 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.776 20.411 24.650 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.072 18.809 24.744 1.00 0.00 H new ATOM 0 HD2 ARG A 24 15.477 18.315 26.761 1.00 0.00 H new ATOM 0 HD3 ARG A 24 16.168 19.923 26.670 1.00 0.00 H new ATOM 0 HE ARG A 24 13.638 20.658 26.843 1.00 0.00 H new ATOM 0 HH11 ARG A 24 15.038 17.963 28.678 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.864 18.176 29.981 1.00 0.00 H new ATOM 0 HH21 ARG A 24 12.236 20.829 28.539 1.00 0.00 H new ATOM 0 HH22 ARG A 24 12.360 19.716 29.906 1.00 0.00 H new ATOM 383 N THR A 25 16.777 20.486 21.154 1.00 0.00 N ATOM 384 CA THR A 25 16.828 21.737 20.398 1.00 0.00 C ATOM 385 C THR A 25 17.910 21.704 19.316 1.00 0.00 C ATOM 386 O THR A 25 19.014 21.218 19.534 1.00 0.00 O ATOM 387 CB THR A 25 17.040 22.966 21.333 1.00 0.00 C ATOM 388 OG1 THR A 25 16.954 24.143 20.566 1.00 0.00 O ATOM 389 CG2 THR A 25 18.370 22.990 22.087 1.00 0.00 C ATOM 0 H THR A 25 17.622 19.926 21.042 1.00 0.00 H new ATOM 0 HA THR A 25 15.860 21.843 19.907 1.00 0.00 H new ATOM 0 HB THR A 25 16.259 22.892 22.090 1.00 0.00 H new ATOM 0 HG1 THR A 25 17.084 24.922 21.146 1.00 0.00 H new ATOM 0 HG21 THR A 25 18.420 23.884 22.709 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.447 22.104 22.718 1.00 0.00 H new ATOM 0 HG23 THR A 25 19.193 22.999 21.373 1.00 0.00 H new ATOM 397 N ASN A 26 17.616 22.288 18.157 1.00 0.00 N ATOM 398 CA ASN A 26 18.521 22.410 17.009 1.00 0.00 C ATOM 399 C ASN A 26 18.516 23.873 16.505 1.00 0.00 C ATOM 400 O ASN A 26 19.548 24.449 16.167 1.00 0.00 O ATOM 401 CB ASN A 26 18.204 21.359 15.936 1.00 0.00 C ATOM 402 CG ASN A 26 16.793 21.414 15.370 1.00 0.00 C ATOM 403 OD1 ASN A 26 16.349 22.410 14.822 1.00 0.00 O ATOM 404 ND2 ASN A 26 16.041 20.346 15.467 1.00 0.00 N ATOM 0 H ASN A 26 16.703 22.708 17.981 1.00 0.00 H new ATOM 0 HA ASN A 26 19.546 22.190 17.309 1.00 0.00 H new ATOM 0 HB2 ASN A 26 18.912 21.476 15.115 1.00 0.00 H new ATOM 0 HB3 ASN A 26 18.369 20.369 16.361 1.00 0.00 H new ATOM 0 HD21 ASN A 26 15.095 20.352 15.087 1.00 0.00 H new ATOM 0 HD22 ASN A 26 16.402 19.508 15.923 1.00 0.00 H new ATOM 411 N THR A 27 17.337 24.501 16.512 1.00 0.00 N ATOM 412 CA THR A 27 17.037 25.876 16.111 1.00 0.00 C ATOM 413 C THR A 27 16.216 26.521 17.231 1.00 0.00 C ATOM 414 O THR A 27 15.304 25.898 17.787 1.00 0.00 O ATOM 415 CB THR A 27 16.311 25.929 14.742 1.00 0.00 C ATOM 416 OG1 THR A 27 15.287 24.966 14.647 1.00 0.00 O ATOM 417 CG2 THR A 27 17.289 25.660 13.596 1.00 0.00 C ATOM 0 H THR A 27 16.496 24.017 16.826 1.00 0.00 H new ATOM 0 HA THR A 27 17.961 26.436 15.969 1.00 0.00 H new ATOM 0 HB THR A 27 15.885 26.930 14.667 1.00 0.00 H new ATOM 0 HG1 THR A 27 15.679 24.068 14.677 1.00 0.00 H new ATOM 0 HG21 THR A 27 16.757 25.702 12.646 1.00 0.00 H new ATOM 0 HG22 THR A 27 18.076 26.414 13.605 1.00 0.00 H new ATOM 0 HG23 THR A 27 17.732 24.672 13.720 1.00 0.00 H new ATOM 425 N GLY A 28 16.558 27.765 17.573 1.00 0.00 N ATOM 426 CA GLY A 28 15.951 28.536 18.658 1.00 0.00 C ATOM 427 C GLY A 28 17.016 29.017 19.641 1.00 0.00 C ATOM 428 O GLY A 28 18.140 29.331 19.245 1.00 0.00 O ATOM 0 H GLY A 28 17.291 28.280 17.085 1.00 0.00 H new ATOM 0 HA2 GLY A 28 15.416 29.392 18.247 1.00 0.00 H new ATOM 0 HA3 GLY A 28 15.218 27.922 19.181 1.00 0.00 H new ATOM 432 N SER A 29 16.661 29.106 20.925 1.00 0.00 N ATOM 433 CA SER A 29 17.565 29.537 21.996 1.00 0.00 C ATOM 434 C SER A 29 18.742 28.571 22.218 1.00 0.00 C ATOM 435 O SER A 29 18.544 27.357 22.272 1.00 0.00 O ATOM 436 CB SER A 29 16.761 29.686 23.301 1.00 0.00 C ATOM 437 OG SER A 29 15.860 30.770 23.156 1.00 0.00 O ATOM 0 H SER A 29 15.724 28.877 21.256 1.00 0.00 H new ATOM 0 HA SER A 29 17.997 30.491 21.694 1.00 0.00 H new ATOM 0 HB2 SER A 29 16.216 28.767 23.516 1.00 0.00 H new ATOM 0 HB3 SER A 29 17.433 29.862 24.141 1.00 0.00 H new ATOM 0 HG SER A 29 15.340 30.875 23.980 1.00 0.00 H new ATOM 443 N GLY A 30 19.942 29.129 22.441 1.00 0.00 N ATOM 444 CA GLY A 30 21.187 28.394 22.725 1.00 0.00 C ATOM 445 C GLY A 30 22.388 28.866 21.900 1.00 0.00 C ATOM 446 O GLY A 30 22.575 28.420 20.765 1.00 0.00 O ATOM 0 H GLY A 30 20.078 30.140 22.428 1.00 0.00 H new ATOM 0 HA2 GLY A 30 21.424 28.495 23.784 1.00 0.00 H new ATOM 0 HA3 GLY A 30 21.023 27.333 22.535 1.00 0.00 H new ATOM 450 N THR A 31 23.208 29.773 22.451 1.00 0.00 N ATOM 451 CA THR A 31 24.434 30.290 21.815 1.00 0.00 C ATOM 452 C THR A 31 25.573 30.518 22.838 1.00 0.00 C ATOM 453 O THR A 31 25.454 31.407 23.684 1.00 0.00 O ATOM 454 CB THR A 31 24.165 31.531 20.947 1.00 0.00 C ATOM 455 OG1 THR A 31 25.359 31.863 20.276 1.00 0.00 O ATOM 456 CG2 THR A 31 23.671 32.797 21.650 1.00 0.00 C ATOM 0 H THR A 31 23.036 30.178 23.371 1.00 0.00 H new ATOM 0 HA THR A 31 24.782 29.513 21.135 1.00 0.00 H new ATOM 0 HB THR A 31 23.340 31.229 20.301 1.00 0.00 H new ATOM 0 HG1 THR A 31 25.210 32.652 19.714 1.00 0.00 H new ATOM 0 HG21 THR A 31 23.525 33.588 20.915 1.00 0.00 H new ATOM 0 HG22 THR A 31 22.726 32.589 22.152 1.00 0.00 H new ATOM 0 HG23 THR A 31 24.410 33.117 22.385 1.00 0.00 H new ATOM 464 N PRO A 32 26.677 29.728 22.817 1.00 0.00 N ATOM 465 CA PRO A 32 27.832 29.860 23.733 1.00 0.00 C ATOM 466 C PRO A 32 28.630 31.191 23.720 1.00 0.00 C ATOM 467 O PRO A 32 29.705 31.255 24.315 1.00 0.00 O ATOM 468 CB PRO A 32 28.791 28.719 23.369 1.00 0.00 C ATOM 469 CG PRO A 32 27.921 27.723 22.615 1.00 0.00 C ATOM 470 CD PRO A 32 26.917 28.620 21.905 1.00 0.00 C ATOM 0 HA PRO A 32 27.414 29.831 24.739 1.00 0.00 H new ATOM 0 HB2 PRO A 32 29.616 29.074 22.751 1.00 0.00 H new ATOM 0 HB3 PRO A 32 29.230 28.269 24.259 1.00 0.00 H new ATOM 0 HG2 PRO A 32 28.503 27.131 21.909 1.00 0.00 H new ATOM 0 HG3 PRO A 32 27.430 27.022 23.291 1.00 0.00 H new ATOM 0 HD2 PRO A 32 27.311 28.974 20.952 1.00 0.00 H new ATOM 0 HD3 PRO A 32 25.994 28.082 21.688 1.00 0.00 H new HETATM 478 N NH2 A 33 28.197 32.235 23.018 1.00 0.00 N TER 481 NH2 A 33