USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=12 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= 0.901 K(o=2,f=-2.3) USER MOD Set 1.2: A 27 THR OG1 : rot -68:sc= 1.14 USER MOD Set 2.1: A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 14 GLN : amide:sc= 0 X(o=0,f=-0.06) USER MOD Set 3.1: A 3 ASN : amide:sc= 1.15 K(o=2.4,f=1.7) USER MOD Set 3.2: A 5 SER OG : rot 180:sc= 0.541 USER MOD Set 3.3: A 6 THR OG1 : rot 180:sc= 0.663 USER MOD Single : A 1 CYS N :NH3+ 143:sc= 0.0559 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 74:sc= 1.27 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ -152:sc= 0.577 (180deg=-0.592!) USER MOD Single : A 20 GLN : amide:sc= -0.154 K(o=-0.15,f=-3.7!) USER MOD Single : A 21 THR OG1 : rot -73:sc= 1.24 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 45.574 29.444 24.839 1.00 0.00 N ATOM 2 CA CYS A 1 45.596 28.003 25.178 1.00 0.00 C ATOM 3 C CYS A 1 46.881 27.686 25.892 1.00 0.00 C ATOM 4 O CYS A 1 47.917 28.178 25.467 1.00 0.00 O ATOM 5 CB CYS A 1 45.427 27.145 23.894 1.00 0.00 C ATOM 6 SG CYS A 1 45.880 25.388 24.067 1.00 0.00 S ATOM 0 H1 CYS A 1 45.123 29.575 23.911 1.00 0.00 H new ATOM 0 H2 CYS A 1 45.035 29.963 25.562 1.00 0.00 H new ATOM 0 H3 CYS A 1 46.548 29.808 24.806 1.00 0.00 H new ATOM 0 HA CYS A 1 44.763 27.764 25.840 1.00 0.00 H new ATOM 0 HB2 CYS A 1 44.388 27.205 23.571 1.00 0.00 H new ATOM 0 HB3 CYS A 1 46.033 27.583 23.101 1.00 0.00 H new ATOM 11 N SER A 2 46.845 26.871 26.953 1.00 0.00 N ATOM 12 CA SER A 2 48.036 26.473 27.725 1.00 0.00 C ATOM 13 C SER A 2 48.630 25.133 27.228 1.00 0.00 C ATOM 14 O SER A 2 49.751 25.101 26.709 1.00 0.00 O ATOM 15 CB SER A 2 47.739 26.459 29.209 1.00 0.00 C ATOM 16 OG SER A 2 47.055 27.649 29.578 1.00 0.00 O ATOM 0 H SER A 2 45.980 26.463 27.306 1.00 0.00 H new ATOM 0 HA SER A 2 48.807 27.225 27.556 1.00 0.00 H new ATOM 0 HB2 SER A 2 47.132 25.588 29.459 1.00 0.00 H new ATOM 0 HB3 SER A 2 48.667 26.373 29.774 1.00 0.00 H new ATOM 0 HG SER A 2 46.865 27.632 30.539 1.00 0.00 H new ATOM 22 N ASN A 3 47.887 24.030 27.386 1.00 0.00 N ATOM 23 CA ASN A 3 48.293 22.689 26.943 1.00 0.00 C ATOM 24 C ASN A 3 47.438 22.230 25.768 1.00 0.00 C ATOM 25 O ASN A 3 46.228 22.041 25.921 1.00 0.00 O ATOM 26 CB ASN A 3 48.256 21.676 28.088 1.00 0.00 C ATOM 27 CG ASN A 3 48.587 20.282 27.552 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.520 20.119 26.783 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.765 19.299 27.803 1.00 0.00 N ATOM 0 H ASN A 3 46.970 24.044 27.833 1.00 0.00 H new ATOM 0 HA ASN A 3 49.328 22.750 26.608 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.971 21.959 28.860 1.00 0.00 H new ATOM 0 HB3 ASN A 3 47.270 21.673 28.553 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.902 18.393 27.356 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.986 19.438 28.446 1.00 0.00 H new ATOM 36 N LEU A 4 48.067 22.028 24.612 1.00 0.00 N ATOM 37 CA LEU A 4 47.466 21.648 23.355 1.00 0.00 C ATOM 38 C LEU A 4 46.472 20.465 23.430 1.00 0.00 C ATOM 39 O LEU A 4 45.320 20.630 23.020 1.00 0.00 O ATOM 40 CB LEU A 4 48.622 21.334 22.364 1.00 0.00 C ATOM 41 CG LEU A 4 48.194 20.965 20.922 1.00 0.00 C ATOM 42 CD1 LEU A 4 47.421 22.100 20.247 1.00 0.00 C ATOM 43 CD2 LEU A 4 49.449 20.672 20.101 1.00 0.00 C ATOM 0 H LEU A 4 49.078 22.135 24.534 1.00 0.00 H new ATOM 0 HA LEU A 4 46.852 22.484 23.021 1.00 0.00 H new ATOM 0 HB2 LEU A 4 49.280 22.202 22.316 1.00 0.00 H new ATOM 0 HB3 LEU A 4 49.209 20.511 22.770 1.00 0.00 H new ATOM 0 HG LEU A 4 47.540 20.095 20.974 1.00 0.00 H new ATOM 0 HD11 LEU A 4 47.140 21.799 19.238 1.00 0.00 H new ATOM 0 HD12 LEU A 4 46.522 22.321 20.823 1.00 0.00 H new ATOM 0 HD13 LEU A 4 48.049 22.990 20.199 1.00 0.00 H new ATOM 0 HD21 LEU A 4 49.164 20.410 19.082 1.00 0.00 H new ATOM 0 HD22 LEU A 4 50.087 21.556 20.084 1.00 0.00 H new ATOM 0 HD23 LEU A 4 49.992 19.841 20.551 1.00 0.00 H new ATOM 55 N SER A 5 46.869 19.316 23.991 1.00 0.00 N ATOM 56 CA SER A 5 45.970 18.171 24.136 1.00 0.00 C ATOM 57 C SER A 5 44.709 18.465 24.960 1.00 0.00 C ATOM 58 O SER A 5 43.601 18.177 24.499 1.00 0.00 O ATOM 59 CB SER A 5 46.728 16.934 24.663 1.00 0.00 C ATOM 60 OG SER A 5 47.514 17.234 25.806 1.00 0.00 O ATOM 0 H SER A 5 47.810 19.157 24.352 1.00 0.00 H new ATOM 0 HA SER A 5 45.605 17.949 23.133 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.013 16.150 24.912 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.371 16.541 23.875 1.00 0.00 H new ATOM 0 HG SER A 5 47.975 16.424 26.108 1.00 0.00 H new ATOM 66 N THR A 6 44.836 19.115 26.121 1.00 0.00 N ATOM 67 CA THR A 6 43.668 19.505 26.928 1.00 0.00 C ATOM 68 C THR A 6 42.801 20.534 26.184 1.00 0.00 C ATOM 69 O THR A 6 41.578 20.475 26.290 1.00 0.00 O ATOM 70 CB THR A 6 44.047 20.026 28.329 1.00 0.00 C ATOM 71 OG1 THR A 6 45.119 19.299 28.895 1.00 0.00 O ATOM 72 CG2 THR A 6 42.877 19.900 29.303 1.00 0.00 C ATOM 0 H THR A 6 45.733 19.383 26.525 1.00 0.00 H new ATOM 0 HA THR A 6 43.086 18.596 27.079 1.00 0.00 H new ATOM 0 HB THR A 6 44.330 21.069 28.185 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.329 19.662 29.781 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.176 20.276 30.282 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.032 20.481 28.934 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.587 18.853 29.390 1.00 0.00 H new ATOM 80 N CYS A 7 43.383 21.456 25.393 1.00 0.00 N ATOM 81 CA CYS A 7 42.614 22.426 24.596 1.00 0.00 C ATOM 82 C CYS A 7 41.775 21.705 23.527 1.00 0.00 C ATOM 83 O CYS A 7 40.589 22.015 23.367 1.00 0.00 O ATOM 84 CB CYS A 7 43.551 23.475 23.982 1.00 0.00 C ATOM 85 SG CYS A 7 44.407 24.535 25.179 1.00 0.00 S ATOM 0 H CYS A 7 44.394 21.548 25.290 1.00 0.00 H new ATOM 0 HA CYS A 7 41.919 22.951 25.251 1.00 0.00 H new ATOM 0 HB2 CYS A 7 44.297 22.962 23.375 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.972 24.107 23.309 1.00 0.00 H new ATOM 90 N VAL A 8 42.362 20.718 22.825 1.00 0.00 N ATOM 91 CA VAL A 8 41.667 19.899 21.810 1.00 0.00 C ATOM 92 C VAL A 8 40.524 19.151 22.514 1.00 0.00 C ATOM 93 O VAL A 8 39.387 19.219 22.027 1.00 0.00 O ATOM 94 CB VAL A 8 42.645 18.925 21.108 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.924 17.864 20.261 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.583 19.702 20.170 1.00 0.00 C ATOM 0 H VAL A 8 43.342 20.463 22.947 1.00 0.00 H new ATOM 0 HA VAL A 8 41.261 20.536 21.025 1.00 0.00 H new ATOM 0 HB VAL A 8 43.197 18.425 21.904 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.660 17.210 19.793 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.267 17.273 20.900 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.333 18.355 19.489 1.00 0.00 H new ATOM 0 HG21 VAL A 8 44.266 19.007 19.682 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.993 20.222 19.415 1.00 0.00 H new ATOM 0 HG23 VAL A 8 44.155 20.428 20.747 1.00 0.00 H new ATOM 106 N LEU A 9 40.780 18.505 23.664 1.00 0.00 N ATOM 107 CA LEU A 9 39.768 17.802 24.444 1.00 0.00 C ATOM 108 C LEU A 9 38.674 18.778 24.909 1.00 0.00 C ATOM 109 O LEU A 9 37.511 18.391 25.027 1.00 0.00 O ATOM 110 CB LEU A 9 40.441 17.030 25.617 1.00 0.00 C ATOM 111 CG LEU A 9 41.306 15.848 25.155 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.127 15.355 26.341 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.466 14.687 24.625 1.00 0.00 C ATOM 0 H LEU A 9 41.712 18.461 24.077 1.00 0.00 H new ATOM 0 HA LEU A 9 39.271 17.059 23.820 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.060 17.721 26.189 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.667 16.662 26.291 1.00 0.00 H new ATOM 0 HG LEU A 9 41.944 16.196 24.342 1.00 0.00 H new ATOM 0 HD11 LEU A 9 42.748 14.515 26.030 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.764 16.162 26.703 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.457 15.035 27.139 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.123 13.876 24.311 1.00 0.00 H new ATOM 0 HD22 LEU A 9 39.800 14.331 25.411 1.00 0.00 H new ATOM 0 HD23 LEU A 9 39.874 15.025 23.774 1.00 0.00 H new ATOM 125 N GLY A 10 39.003 20.052 25.129 1.00 0.00 N ATOM 126 CA GLY A 10 38.080 21.110 25.561 1.00 0.00 C ATOM 127 C GLY A 10 37.108 21.410 24.438 1.00 0.00 C ATOM 128 O GLY A 10 35.888 21.435 24.638 1.00 0.00 O ATOM 0 H GLY A 10 39.957 20.391 25.007 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.538 20.795 26.453 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.636 22.009 25.827 1.00 0.00 H new ATOM 132 N LYS A 11 37.611 21.636 23.212 1.00 0.00 N ATOM 133 CA LYS A 11 36.768 21.894 22.006 1.00 0.00 C ATOM 134 C LYS A 11 35.947 20.619 21.744 1.00 0.00 C ATOM 135 O LYS A 11 34.751 20.715 21.511 1.00 0.00 O ATOM 136 CB LYS A 11 37.568 22.377 20.814 1.00 0.00 C ATOM 137 CG LYS A 11 38.136 23.803 20.983 1.00 0.00 C ATOM 138 CD LYS A 11 37.049 24.846 21.315 1.00 0.00 C ATOM 139 CE LYS A 11 37.546 26.287 21.118 1.00 0.00 C ATOM 140 NZ LYS A 11 36.500 27.270 21.501 1.00 0.00 N ATOM 0 H LYS A 11 38.612 21.647 23.017 1.00 0.00 H new ATOM 0 HA LYS A 11 36.087 22.725 22.189 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.392 21.686 20.637 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.934 22.351 19.928 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.883 23.799 21.776 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.646 24.097 20.066 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.178 24.674 20.682 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.724 24.714 22.347 1.00 0.00 H new ATOM 0 HE2 LYS A 11 38.441 26.452 21.718 1.00 0.00 H new ATOM 0 HE3 LYS A 11 37.828 26.439 20.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 36.861 28.235 21.358 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 35.656 27.126 20.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 36.250 27.138 22.502 1.00 0.00 H new ATOM 154 N LEU A 12 36.546 19.427 21.844 1.00 0.00 N ATOM 155 CA LEU A 12 35.830 18.153 21.625 1.00 0.00 C ATOM 156 C LEU A 12 34.691 18.033 22.687 1.00 0.00 C ATOM 157 O LEU A 12 33.604 17.592 22.346 1.00 0.00 O ATOM 158 CB LEU A 12 36.782 16.956 21.740 1.00 0.00 C ATOM 159 CG LEU A 12 37.629 16.724 20.482 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.737 15.721 20.800 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.798 16.147 19.334 1.00 0.00 C ATOM 0 H LEU A 12 37.532 19.312 22.077 1.00 0.00 H new ATOM 0 HA LEU A 12 35.411 18.148 20.619 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.445 17.110 22.591 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.200 16.058 21.947 1.00 0.00 H new ATOM 0 HG LEU A 12 38.034 17.689 20.178 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.342 15.553 19.909 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.367 16.115 21.597 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.293 14.778 21.121 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.435 15.998 18.463 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.370 15.192 19.639 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.995 16.840 19.082 1.00 0.00 H new ATOM 173 N SER A 13 34.919 18.467 23.932 1.00 0.00 N ATOM 174 CA SER A 13 33.898 18.457 24.998 1.00 0.00 C ATOM 175 C SER A 13 32.713 19.335 24.578 1.00 0.00 C ATOM 176 O SER A 13 31.557 18.982 24.831 1.00 0.00 O ATOM 177 CB SER A 13 34.459 18.896 26.347 1.00 0.00 C ATOM 178 OG SER A 13 35.491 18.029 26.765 1.00 0.00 O ATOM 0 H SER A 13 35.820 18.838 24.235 1.00 0.00 H new ATOM 0 HA SER A 13 33.558 17.430 25.130 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.841 19.914 26.274 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.663 18.907 27.091 1.00 0.00 H new ATOM 0 HG SER A 13 36.296 18.198 26.232 1.00 0.00 H new ATOM 184 N GLN A 14 32.970 20.483 23.939 1.00 0.00 N ATOM 185 CA GLN A 14 31.930 21.400 23.447 1.00 0.00 C ATOM 186 C GLN A 14 31.140 20.716 22.323 1.00 0.00 C ATOM 187 O GLN A 14 29.911 20.732 22.340 1.00 0.00 O ATOM 188 CB GLN A 14 32.553 22.750 23.041 1.00 0.00 C ATOM 189 CG GLN A 14 32.971 23.573 24.285 1.00 0.00 C ATOM 190 CD GLN A 14 34.142 24.532 24.057 1.00 0.00 C ATOM 191 OE1 GLN A 14 34.237 25.295 23.105 1.00 0.00 O ATOM 192 NE2 GLN A 14 35.085 24.549 24.965 1.00 0.00 N ATOM 0 H GLN A 14 33.918 20.807 23.746 1.00 0.00 H new ATOM 0 HA GLN A 14 31.217 21.631 24.238 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.423 22.576 22.408 1.00 0.00 H new ATOM 0 HB3 GLN A 14 31.837 23.320 22.449 1.00 0.00 H new ATOM 0 HG2 GLN A 14 32.111 24.148 24.629 1.00 0.00 H new ATOM 0 HG3 GLN A 14 33.235 22.884 25.087 1.00 0.00 H new ATOM 0 HE21 GLN A 14 35.030 23.923 25.769 1.00 0.00 H new ATOM 0 HE22 GLN A 14 35.874 25.188 24.869 1.00 0.00 H new ATOM 201 N GLU A 15 31.815 20.049 21.370 1.00 0.00 N ATOM 202 CA GLU A 15 31.132 19.318 20.282 1.00 0.00 C ATOM 203 C GLU A 15 30.344 18.128 20.839 1.00 0.00 C ATOM 204 O GLU A 15 29.212 17.871 20.414 1.00 0.00 O ATOM 205 CB GLU A 15 32.158 18.846 19.243 1.00 0.00 C ATOM 206 CG GLU A 15 32.893 19.981 18.502 1.00 0.00 C ATOM 207 CD GLU A 15 31.920 21.002 17.914 1.00 0.00 C ATOM 208 OE1 GLU A 15 31.122 20.653 17.020 1.00 0.00 O ATOM 209 OE2 GLU A 15 31.869 22.159 18.382 1.00 0.00 O ATOM 0 H GLU A 15 32.833 20.000 21.329 1.00 0.00 H new ATOM 0 HA GLU A 15 30.426 19.993 19.798 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.896 18.218 19.741 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.650 18.220 18.509 1.00 0.00 H new ATOM 0 HG2 GLU A 15 33.573 20.483 19.190 1.00 0.00 H new ATOM 0 HG3 GLU A 15 33.502 19.558 17.703 1.00 0.00 H new ATOM 216 N LEU A 16 30.880 17.419 21.831 1.00 0.00 N ATOM 217 CA LEU A 16 30.201 16.315 22.507 1.00 0.00 C ATOM 218 C LEU A 16 28.978 16.867 23.258 1.00 0.00 C ATOM 219 O LEU A 16 27.918 16.233 23.186 1.00 0.00 O ATOM 220 CB LEU A 16 31.162 15.561 23.450 1.00 0.00 C ATOM 221 CG LEU A 16 32.214 14.702 22.723 1.00 0.00 C ATOM 222 CD1 LEU A 16 33.257 14.202 23.728 1.00 0.00 C ATOM 223 CD2 LEU A 16 31.608 13.482 22.029 1.00 0.00 C ATOM 0 H LEU A 16 31.816 17.599 22.194 1.00 0.00 H new ATOM 0 HA LEU A 16 29.862 15.589 21.768 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.675 16.285 24.083 1.00 0.00 H new ATOM 0 HB3 LEU A 16 30.577 14.919 24.109 1.00 0.00 H new ATOM 0 HG LEU A 16 32.664 15.341 21.963 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.999 13.595 23.210 1.00 0.00 H new ATOM 0 HD12 LEU A 16 33.748 15.055 24.197 1.00 0.00 H new ATOM 0 HD13 LEU A 16 32.766 13.601 24.493 1.00 0.00 H new ATOM 0 HD21 LEU A 16 32.397 12.916 21.534 1.00 0.00 H new ATOM 0 HD22 LEU A 16 31.116 12.850 22.768 1.00 0.00 H new ATOM 0 HD23 LEU A 16 30.878 13.810 21.289 1.00 0.00 H new ATOM 235 N HIS A 17 29.050 18.049 23.899 1.00 0.00 N ATOM 236 CA HIS A 17 27.916 18.677 24.563 1.00 0.00 C ATOM 237 C HIS A 17 26.801 18.975 23.538 1.00 0.00 C ATOM 238 O HIS A 17 25.614 18.761 23.835 1.00 0.00 O ATOM 239 CB HIS A 17 28.362 19.949 25.297 1.00 0.00 C ATOM 240 CG HIS A 17 27.354 20.419 26.315 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.412 21.414 26.153 1.00 0.00 N ATOM 242 CD2 HIS A 17 27.239 19.938 27.588 1.00 0.00 C ATOM 243 CE1 HIS A 17 25.753 21.545 27.314 1.00 0.00 C ATOM 244 NE2 HIS A 17 26.234 20.680 28.219 1.00 0.00 N ATOM 0 H HIS A 17 29.911 18.592 23.965 1.00 0.00 H new ATOM 0 HA HIS A 17 27.513 17.991 25.308 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.314 19.761 25.794 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.534 20.742 24.569 1.00 0.00 H new ATOM 0 HD2 HIS A 17 27.815 19.136 28.025 1.00 0.00 H new ATOM 0 HE1 HIS A 17 24.951 22.246 27.494 1.00 0.00 H new ATOM 0 HE2 HIS A 17 25.925 20.581 29.186 1.00 0.00 H new ATOM 252 N LYS A 18 27.145 19.391 22.298 1.00 0.00 N ATOM 253 CA LYS A 18 26.153 19.622 21.239 1.00 0.00 C ATOM 254 C LYS A 18 25.442 18.288 20.988 1.00 0.00 C ATOM 255 O LYS A 18 24.220 18.213 21.078 1.00 0.00 O ATOM 256 CB LYS A 18 26.758 20.097 19.907 1.00 0.00 C ATOM 257 CG LYS A 18 27.456 21.467 19.873 1.00 0.00 C ATOM 258 CD LYS A 18 28.067 21.645 18.469 1.00 0.00 C ATOM 259 CE LYS A 18 28.848 22.952 18.308 1.00 0.00 C ATOM 260 NZ LYS A 18 29.622 22.940 17.048 1.00 0.00 N ATOM 0 H LYS A 18 28.107 19.572 22.012 1.00 0.00 H new ATOM 0 HA LYS A 18 25.487 20.415 21.580 1.00 0.00 H new ATOM 0 HB2 LYS A 18 27.480 19.347 19.583 1.00 0.00 H new ATOM 0 HB3 LYS A 18 25.960 20.112 19.165 1.00 0.00 H new ATOM 0 HG2 LYS A 18 26.744 22.265 20.084 1.00 0.00 H new ATOM 0 HG3 LYS A 18 28.231 21.521 20.637 1.00 0.00 H new ATOM 0 HD2 LYS A 18 28.730 20.806 18.260 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.269 21.613 17.727 1.00 0.00 H new ATOM 0 HE2 LYS A 18 28.159 23.797 18.311 1.00 0.00 H new ATOM 0 HE3 LYS A 18 29.521 23.087 19.154 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.464 23.542 17.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 29.917 21.967 16.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.030 23.303 16.274 1.00 0.00 H new ATOM 274 N LEU A 19 26.197 17.209 20.744 1.00 0.00 N ATOM 275 CA LEU A 19 25.695 15.826 20.502 1.00 0.00 C ATOM 276 C LEU A 19 24.845 15.275 21.673 1.00 0.00 C ATOM 277 O LEU A 19 23.809 14.673 21.428 1.00 0.00 O ATOM 278 CB LEU A 19 26.851 14.915 20.162 1.00 0.00 C ATOM 279 CG LEU A 19 27.546 15.210 18.820 1.00 0.00 C ATOM 280 CD1 LEU A 19 28.872 14.452 18.726 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.680 14.794 17.631 1.00 0.00 C ATOM 0 H LEU A 19 27.215 17.264 20.706 1.00 0.00 H new ATOM 0 HA LEU A 19 25.016 15.865 19.650 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.592 14.982 20.959 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.490 13.887 20.148 1.00 0.00 H new ATOM 0 HG LEU A 19 27.716 16.286 18.784 1.00 0.00 H new ATOM 0 HD11 LEU A 19 29.350 14.672 17.771 1.00 0.00 H new ATOM 0 HD12 LEU A 19 29.527 14.763 19.540 1.00 0.00 H new ATOM 0 HD13 LEU A 19 28.685 13.381 18.800 1.00 0.00 H new ATOM 0 HD21 LEU A 19 27.205 15.018 16.702 1.00 0.00 H new ATOM 0 HD22 LEU A 19 26.478 13.724 17.684 1.00 0.00 H new ATOM 0 HD23 LEU A 19 25.738 15.343 17.657 1.00 0.00 H new ATOM 293 N GLN A 20 25.226 15.544 22.926 1.00 0.00 N ATOM 294 CA GLN A 20 24.501 15.107 24.138 1.00 0.00 C ATOM 295 C GLN A 20 23.149 15.882 24.256 1.00 0.00 C ATOM 296 O GLN A 20 22.166 15.310 24.731 1.00 0.00 O ATOM 297 CB GLN A 20 25.321 15.460 25.395 1.00 0.00 C ATOM 298 CG GLN A 20 26.505 14.512 25.618 1.00 0.00 C ATOM 299 CD GLN A 20 27.414 14.985 26.760 1.00 0.00 C ATOM 300 OE1 GLN A 20 27.852 16.119 26.829 1.00 0.00 O ATOM 301 NE2 GLN A 20 27.767 14.141 27.699 1.00 0.00 N ATOM 0 H GLN A 20 26.065 16.084 23.138 1.00 0.00 H new ATOM 0 HA GLN A 20 24.335 14.032 24.063 1.00 0.00 H new ATOM 0 HB2 GLN A 20 25.691 16.481 25.307 1.00 0.00 H new ATOM 0 HB3 GLN A 20 24.669 15.431 26.268 1.00 0.00 H new ATOM 0 HG2 GLN A 20 26.132 13.513 25.842 1.00 0.00 H new ATOM 0 HG3 GLN A 20 27.087 14.436 24.699 1.00 0.00 H new ATOM 0 HE21 GLN A 20 27.422 13.181 27.678 1.00 0.00 H new ATOM 0 HE22 GLN A 20 28.387 14.444 28.450 1.00 0.00 H new ATOM 310 N THR A 21 23.083 17.153 23.843 1.00 0.00 N ATOM 311 CA THR A 21 21.871 18.006 23.903 1.00 0.00 C ATOM 312 C THR A 21 20.994 17.932 22.640 1.00 0.00 C ATOM 313 O THR A 21 19.766 18.023 22.752 1.00 0.00 O ATOM 314 CB THR A 21 22.208 19.461 24.256 1.00 0.00 C ATOM 315 OG1 THR A 21 23.192 20.007 23.411 1.00 0.00 O ATOM 316 CG2 THR A 21 22.731 19.570 25.688 1.00 0.00 C ATOM 0 H THR A 21 23.888 17.638 23.446 1.00 0.00 H new ATOM 0 HA THR A 21 21.272 17.589 24.712 1.00 0.00 H new ATOM 0 HB THR A 21 21.277 20.015 24.135 1.00 0.00 H new ATOM 0 HG1 THR A 21 24.066 19.626 23.638 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.962 20.611 25.913 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.971 19.209 26.381 1.00 0.00 H new ATOM 0 HG23 THR A 21 23.633 18.967 25.793 1.00 0.00 H new ATOM 324 N TYR A 22 21.559 17.585 21.488 1.00 0.00 N ATOM 325 CA TYR A 22 20.873 17.392 20.187 1.00 0.00 C ATOM 326 C TYR A 22 19.589 16.521 20.193 1.00 0.00 C ATOM 327 O TYR A 22 18.594 16.974 19.619 1.00 0.00 O ATOM 328 CB TYR A 22 21.850 16.913 19.121 1.00 0.00 C ATOM 329 CG TYR A 22 21.464 17.261 17.683 1.00 0.00 C ATOM 330 CD1 TYR A 22 21.370 18.618 17.302 1.00 0.00 C ATOM 331 CD2 TYR A 22 21.237 16.255 16.717 1.00 0.00 C ATOM 332 CE1 TYR A 22 21.037 18.971 15.978 1.00 0.00 C ATOM 333 CE2 TYR A 22 20.903 16.601 15.390 1.00 0.00 C ATOM 334 CZ TYR A 22 20.805 17.959 15.018 1.00 0.00 C ATOM 335 OH TYR A 22 20.470 18.303 13.743 1.00 0.00 O ATOM 0 H TYR A 22 22.563 17.418 21.419 1.00 0.00 H new ATOM 0 HA TYR A 22 20.504 18.389 19.945 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.831 17.340 19.331 1.00 0.00 H new ATOM 0 HB3 TYR A 22 21.950 15.831 19.202 1.00 0.00 H new ATOM 0 HD1 TYR A 22 21.555 19.392 18.032 1.00 0.00 H new ATOM 0 HD2 TYR A 22 21.320 15.215 16.996 1.00 0.00 H new ATOM 0 HE1 TYR A 22 20.959 20.011 15.698 1.00 0.00 H new ATOM 0 HE2 TYR A 22 20.722 15.827 14.659 1.00 0.00 H new ATOM 0 HH TYR A 22 20.346 17.492 13.207 1.00 0.00 H new ATOM 345 N PRO A 23 19.516 15.357 20.871 1.00 0.00 N ATOM 346 CA PRO A 23 18.285 14.544 20.911 1.00 0.00 C ATOM 347 C PRO A 23 17.114 15.191 21.713 1.00 0.00 C ATOM 348 O PRO A 23 16.047 14.583 21.831 1.00 0.00 O ATOM 349 CB PRO A 23 18.716 13.204 21.526 1.00 0.00 C ATOM 350 CG PRO A 23 19.961 13.535 22.351 1.00 0.00 C ATOM 351 CD PRO A 23 20.611 14.651 21.556 1.00 0.00 C ATOM 0 HA PRO A 23 17.873 14.438 19.907 1.00 0.00 H new ATOM 0 HB2 PRO A 23 17.928 12.784 22.151 1.00 0.00 H new ATOM 0 HB3 PRO A 23 18.938 12.467 20.754 1.00 0.00 H new ATOM 0 HG2 PRO A 23 19.703 13.856 23.360 1.00 0.00 H new ATOM 0 HG3 PRO A 23 20.621 12.673 22.450 1.00 0.00 H new ATOM 0 HD2 PRO A 23 21.161 15.327 22.211 1.00 0.00 H new ATOM 0 HD3 PRO A 23 21.327 14.252 20.837 1.00 0.00 H new ATOM 359 N ARG A 24 17.279 16.426 22.215 1.00 0.00 N ATOM 360 CA ARG A 24 16.248 17.224 22.906 1.00 0.00 C ATOM 361 C ARG A 24 16.172 18.661 22.407 1.00 0.00 C ATOM 362 O ARG A 24 15.072 19.174 22.268 1.00 0.00 O ATOM 363 CB ARG A 24 16.491 17.187 24.434 1.00 0.00 C ATOM 364 CG ARG A 24 15.236 17.674 25.194 1.00 0.00 C ATOM 365 CD ARG A 24 15.492 17.891 26.693 1.00 0.00 C ATOM 366 NE ARG A 24 14.259 18.355 27.354 1.00 0.00 N ATOM 367 CZ ARG A 24 13.440 17.687 28.143 1.00 0.00 C ATOM 368 NH1 ARG A 24 13.607 16.414 28.408 1.00 0.00 N ATOM 369 NH2 ARG A 24 12.425 18.306 28.681 1.00 0.00 N ATOM 0 H ARG A 24 18.170 16.917 22.149 1.00 0.00 H new ATOM 0 HA ARG A 24 15.284 16.771 22.677 1.00 0.00 H new ATOM 0 HB2 ARG A 24 16.740 16.172 24.744 1.00 0.00 H new ATOM 0 HB3 ARG A 24 17.344 17.816 24.688 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.889 18.607 24.751 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.436 16.945 25.069 1.00 0.00 H new ATOM 0 HD2 ARG A 24 15.832 16.962 27.150 1.00 0.00 H new ATOM 0 HD3 ARG A 24 16.287 18.624 26.832 1.00 0.00 H new ATOM 0 HE ARG A 24 14.004 19.327 27.177 1.00 0.00 H new ATOM 0 HH11 ARG A 24 14.392 15.907 27.999 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.952 15.931 29.023 1.00 0.00 H new ATOM 0 HH21 ARG A 24 12.272 19.296 28.490 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.785 17.800 29.293 1.00 0.00 H new ATOM 383 N THR A 25 17.300 19.296 22.080 1.00 0.00 N ATOM 384 CA THR A 25 17.331 20.686 21.614 1.00 0.00 C ATOM 385 C THR A 25 18.393 20.954 20.551 1.00 0.00 C ATOM 386 O THR A 25 19.501 20.430 20.595 1.00 0.00 O ATOM 387 CB THR A 25 17.480 21.661 22.794 1.00 0.00 C ATOM 388 OG1 THR A 25 17.324 22.975 22.305 1.00 0.00 O ATOM 389 CG2 THR A 25 18.817 21.586 23.539 1.00 0.00 C ATOM 0 H THR A 25 18.221 18.860 22.131 1.00 0.00 H new ATOM 0 HA THR A 25 16.370 20.858 21.130 1.00 0.00 H new ATOM 0 HB THR A 25 16.715 21.375 23.516 1.00 0.00 H new ATOM 0 HG1 THR A 25 17.414 23.612 23.044 1.00 0.00 H new ATOM 0 HG21 THR A 25 18.822 22.312 24.352 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.951 20.584 23.947 1.00 0.00 H new ATOM 0 HG23 THR A 25 19.631 21.809 22.849 1.00 0.00 H new ATOM 397 N ASN A 26 18.037 21.807 19.589 1.00 0.00 N ATOM 398 CA ASN A 26 18.874 22.286 18.485 1.00 0.00 C ATOM 399 C ASN A 26 18.884 23.825 18.402 1.00 0.00 C ATOM 400 O ASN A 26 19.753 24.416 17.768 1.00 0.00 O ATOM 401 CB ASN A 26 18.393 21.624 17.179 1.00 0.00 C ATOM 402 CG ASN A 26 16.939 21.934 16.851 1.00 0.00 C ATOM 403 OD1 ASN A 26 16.524 23.075 16.738 1.00 0.00 O ATOM 404 ND2 ASN A 26 16.098 20.938 16.728 1.00 0.00 N ATOM 0 H ASN A 26 17.099 22.207 19.557 1.00 0.00 H new ATOM 0 HA ASN A 26 19.911 21.999 18.660 1.00 0.00 H new ATOM 0 HB2 ASN A 26 19.024 21.959 16.356 1.00 0.00 H new ATOM 0 HB3 ASN A 26 18.519 20.544 17.259 1.00 0.00 H new ATOM 0 HD21 ASN A 26 15.113 21.123 16.541 1.00 0.00 H new ATOM 0 HD22 ASN A 26 16.428 19.977 16.820 1.00 0.00 H new ATOM 411 N THR A 27 17.928 24.479 19.071 1.00 0.00 N ATOM 412 CA THR A 27 17.693 25.924 19.132 1.00 0.00 C ATOM 413 C THR A 27 17.188 26.283 20.529 1.00 0.00 C ATOM 414 O THR A 27 16.248 25.696 21.056 1.00 0.00 O ATOM 415 CB THR A 27 16.696 26.400 18.052 1.00 0.00 C ATOM 416 OG1 THR A 27 15.648 25.471 17.855 1.00 0.00 O ATOM 417 CG2 THR A 27 17.381 26.618 16.699 1.00 0.00 C ATOM 0 H THR A 27 17.243 23.969 19.629 1.00 0.00 H new ATOM 0 HA THR A 27 18.634 26.436 18.932 1.00 0.00 H new ATOM 0 HB THR A 27 16.293 27.343 18.423 1.00 0.00 H new ATOM 0 HG1 THR A 27 16.006 24.656 17.446 1.00 0.00 H new ATOM 0 HG21 THR A 27 16.645 26.952 15.968 1.00 0.00 H new ATOM 0 HG22 THR A 27 18.159 27.375 16.803 1.00 0.00 H new ATOM 0 HG23 THR A 27 17.828 25.682 16.362 1.00 0.00 H new ATOM 425 N GLY A 28 17.868 27.240 21.185 1.00 0.00 N ATOM 426 CA GLY A 28 17.591 27.705 22.541 1.00 0.00 C ATOM 427 C GLY A 28 18.786 28.465 23.100 1.00 0.00 C ATOM 428 O GLY A 28 18.877 29.678 22.915 1.00 0.00 O ATOM 0 H GLY A 28 18.658 27.726 20.760 1.00 0.00 H new ATOM 0 HA2 GLY A 28 16.712 28.350 22.538 1.00 0.00 H new ATOM 0 HA3 GLY A 28 17.361 26.855 23.183 1.00 0.00 H new ATOM 432 N SER A 29 19.784 27.739 23.637 1.00 0.00 N ATOM 433 CA SER A 29 21.028 28.309 24.188 1.00 0.00 C ATOM 434 C SER A 29 21.919 28.864 23.087 1.00 0.00 C ATOM 435 O SER A 29 22.726 28.150 22.462 1.00 0.00 O ATOM 436 CB SER A 29 21.801 27.265 24.996 1.00 0.00 C ATOM 437 OG SER A 29 21.027 26.859 26.109 1.00 0.00 O ATOM 0 H SER A 29 19.748 26.722 23.701 1.00 0.00 H new ATOM 0 HA SER A 29 20.740 29.127 24.849 1.00 0.00 H new ATOM 0 HB2 SER A 29 22.034 26.404 24.369 1.00 0.00 H new ATOM 0 HB3 SER A 29 22.751 27.681 25.333 1.00 0.00 H new ATOM 0 HG SER A 29 21.522 26.189 26.625 1.00 0.00 H new ATOM 443 N GLY A 30 21.770 30.154 22.783 1.00 0.00 N ATOM 444 CA GLY A 30 22.479 30.851 21.715 1.00 0.00 C ATOM 445 C GLY A 30 22.203 32.361 21.775 1.00 0.00 C ATOM 446 O GLY A 30 22.298 32.964 22.844 1.00 0.00 O ATOM 0 H GLY A 30 21.129 30.762 23.293 1.00 0.00 H new ATOM 0 HA2 GLY A 30 23.550 30.668 21.803 1.00 0.00 H new ATOM 0 HA3 GLY A 30 22.167 30.457 20.748 1.00 0.00 H new ATOM 450 N THR A 31 21.906 32.985 20.618 1.00 0.00 N ATOM 451 CA THR A 31 21.569 34.414 20.514 1.00 0.00 C ATOM 452 C THR A 31 20.437 34.644 19.489 1.00 0.00 C ATOM 453 O THR A 31 20.697 34.650 18.286 1.00 0.00 O ATOM 454 CB THR A 31 22.810 35.283 20.264 1.00 0.00 C ATOM 455 OG1 THR A 31 22.419 36.629 20.296 1.00 0.00 O ATOM 456 CG2 THR A 31 23.597 35.035 18.976 1.00 0.00 C ATOM 0 H THR A 31 21.894 32.502 19.719 1.00 0.00 H new ATOM 0 HA THR A 31 21.181 34.741 21.479 1.00 0.00 H new ATOM 0 HB THR A 31 23.502 35.002 21.058 1.00 0.00 H new ATOM 0 HG1 THR A 31 23.200 37.200 20.140 1.00 0.00 H new ATOM 0 HG21 THR A 31 24.445 35.718 18.931 1.00 0.00 H new ATOM 0 HG22 THR A 31 23.958 34.007 18.962 1.00 0.00 H new ATOM 0 HG23 THR A 31 22.949 35.204 18.116 1.00 0.00 H new ATOM 464 N PRO A 32 19.158 34.774 19.924 1.00 0.00 N ATOM 465 CA PRO A 32 17.991 34.915 19.034 1.00 0.00 C ATOM 466 C PRO A 32 18.070 35.989 17.916 1.00 0.00 C ATOM 467 O PRO A 32 17.298 35.889 16.976 1.00 0.00 O ATOM 468 CB PRO A 32 16.815 35.240 19.963 1.00 0.00 C ATOM 469 CG PRO A 32 17.227 34.638 21.302 1.00 0.00 C ATOM 470 CD PRO A 32 18.738 34.837 21.323 1.00 0.00 C ATOM 0 HA PRO A 32 17.904 33.985 18.471 1.00 0.00 H new ATOM 0 HB2 PRO A 32 16.653 36.315 20.041 1.00 0.00 H new ATOM 0 HB3 PRO A 32 15.885 34.804 19.598 1.00 0.00 H new ATOM 0 HG2 PRO A 32 16.743 35.144 22.137 1.00 0.00 H new ATOM 0 HG3 PRO A 32 16.959 33.584 21.369 1.00 0.00 H new ATOM 0 HD2 PRO A 32 19.002 35.796 21.769 1.00 0.00 H new ATOM 0 HD3 PRO A 32 19.228 34.064 21.915 1.00 0.00 H new HETATM 478 N NH2 A 33 18.965 36.982 18.000 1.00 0.00 N TER 481 NH2 A 33