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= 0.726 K(o=1.8,f=-2.9) USER MOD Set 1.2: A 27 THR OG1 : rot -69:sc= 1.09 USER MOD Set 2.1: A 3 ASN : amide:sc= 1.58 K(o=3,f=1.8) USER MOD Set 2.2: A 5 SER OG : rot -114:sc= 0.409 USER MOD Set 2.3: A 6 THR OG1 : rot 180:sc= 0.975 USER MOD Single : A 1 CYS N :NH3+ 131:sc= 0.115 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 72:sc= 1.22 USER MOD Single : A 14 GLN : amide:sc= 0.922 K(o=0.92,f=0) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ -159:sc= 1.22 (180deg=0.413!) USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-0.8) USER MOD Single : A 21 THR OG1 : rot -76:sc= 0.689 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 45.835 28.481 26.989 1.00 0.00 N ATOM 2 CA CYS A 1 46.185 27.102 26.547 1.00 0.00 C ATOM 3 C CYS A 1 47.646 26.815 26.881 1.00 0.00 C ATOM 4 O CYS A 1 48.431 27.757 26.901 1.00 0.00 O ATOM 5 CB CYS A 1 45.930 26.922 25.026 1.00 0.00 C ATOM 6 SG CYS A 1 46.368 25.294 24.365 1.00 0.00 S ATOM 0 H1 CYS A 1 45.356 28.983 26.214 1.00 0.00 H new ATOM 0 H2 CYS A 1 45.202 28.431 27.812 1.00 0.00 H new ATOM 0 H3 CYS A 1 46.702 28.993 27.250 1.00 0.00 H new ATOM 0 HA CYS A 1 45.548 26.393 27.076 1.00 0.00 H new ATOM 0 HB2 CYS A 1 44.875 27.107 24.825 1.00 0.00 H new ATOM 0 HB3 CYS A 1 46.495 27.681 24.486 1.00 0.00 H new ATOM 11 N SER A 2 47.989 25.555 27.158 1.00 0.00 N ATOM 12 CA SER A 2 49.344 25.116 27.504 1.00 0.00 C ATOM 13 C SER A 2 49.639 23.769 26.815 1.00 0.00 C ATOM 14 O SER A 2 50.382 23.748 25.827 1.00 0.00 O ATOM 15 CB SER A 2 49.590 25.041 29.012 1.00 0.00 C ATOM 16 OG SER A 2 49.178 26.237 29.652 1.00 0.00 O ATOM 0 H SER A 2 47.314 24.791 27.148 1.00 0.00 H new ATOM 0 HA SER A 2 50.038 25.872 27.137 1.00 0.00 H new ATOM 0 HB2 SER A 2 49.047 24.194 29.431 1.00 0.00 H new ATOM 0 HB3 SER A 2 50.649 24.867 29.204 1.00 0.00 H new ATOM 0 HG SER A 2 49.343 26.166 30.615 1.00 0.00 H new ATOM 22 N ASN A 3 49.075 22.652 27.297 1.00 0.00 N ATOM 23 CA ASN A 3 49.239 21.317 26.694 1.00 0.00 C ATOM 24 C ASN A 3 48.162 21.237 25.599 1.00 0.00 C ATOM 25 O ASN A 3 46.975 21.141 25.910 1.00 0.00 O ATOM 26 CB ASN A 3 49.113 20.208 27.764 1.00 0.00 C ATOM 27 CG ASN A 3 49.161 18.836 27.104 1.00 0.00 C ATOM 28 OD1 ASN A 3 50.119 18.487 26.427 1.00 0.00 O ATOM 29 ND2 ASN A 3 48.085 18.094 27.177 1.00 0.00 N ATOM 0 H ASN A 3 48.484 22.648 28.128 1.00 0.00 H new ATOM 0 HA ASN A 3 50.229 21.166 26.263 1.00 0.00 H new ATOM 0 HB2 ASN A 3 49.921 20.299 28.490 1.00 0.00 H new ATOM 0 HB3 ASN A 3 48.178 20.324 28.311 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.038 17.213 26.666 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.294 18.397 27.745 1.00 0.00 H new ATOM 36 N LEU A 4 48.583 21.233 24.333 1.00 0.00 N ATOM 37 CA LEU A 4 47.684 21.160 23.178 1.00 0.00 C ATOM 38 C LEU A 4 46.545 20.152 23.218 1.00 0.00 C ATOM 39 O LEU A 4 45.407 20.528 22.956 1.00 0.00 O ATOM 40 CB LEU A 4 48.521 21.078 21.892 1.00 0.00 C ATOM 41 CG LEU A 4 47.758 21.452 20.602 1.00 0.00 C ATOM 42 CD1 LEU A 4 47.414 22.940 20.560 1.00 0.00 C ATOM 43 CD2 LEU A 4 48.607 21.131 19.370 1.00 0.00 C ATOM 0 H LEU A 4 49.569 21.281 24.077 1.00 0.00 H new ATOM 0 HA LEU A 4 47.113 22.088 23.209 1.00 0.00 H new ATOM 0 HB2 LEU A 4 49.383 21.738 21.993 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.906 20.064 21.789 1.00 0.00 H new ATOM 0 HG LEU A 4 46.837 20.868 20.599 1.00 0.00 H new ATOM 0 HD11 LEU A 4 46.878 23.164 19.638 1.00 0.00 H new ATOM 0 HD12 LEU A 4 46.787 23.193 21.415 1.00 0.00 H new ATOM 0 HD13 LEU A 4 48.332 23.527 20.598 1.00 0.00 H new ATOM 0 HD21 LEU A 4 48.056 21.400 18.469 1.00 0.00 H new ATOM 0 HD22 LEU A 4 49.536 21.699 19.410 1.00 0.00 H new ATOM 0 HD23 LEU A 4 48.834 20.065 19.352 1.00 0.00 H new ATOM 55 N SER A 5 46.822 18.882 23.579 1.00 0.00 N ATOM 56 CA SER A 5 45.773 17.854 23.621 1.00 0.00 C ATOM 57 C SER A 5 44.653 18.220 24.594 1.00 0.00 C ATOM 58 O SER A 5 43.488 18.088 24.237 1.00 0.00 O ATOM 59 CB SER A 5 46.321 16.447 23.904 1.00 0.00 C ATOM 60 OG SER A 5 46.975 16.352 25.159 1.00 0.00 O ATOM 0 H SER A 5 47.751 18.551 23.841 1.00 0.00 H new ATOM 0 HA SER A 5 45.346 17.825 22.619 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.501 15.730 23.872 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.019 16.169 23.114 1.00 0.00 H new ATOM 0 HG SER A 5 47.929 16.177 25.018 1.00 0.00 H new ATOM 66 N THR A 6 44.972 18.777 25.768 1.00 0.00 N ATOM 67 CA THR A 6 43.988 19.228 26.773 1.00 0.00 C ATOM 68 C THR A 6 43.113 20.337 26.192 1.00 0.00 C ATOM 69 O THR A 6 41.903 20.345 26.409 1.00 0.00 O ATOM 70 CB THR A 6 44.682 19.737 28.054 1.00 0.00 C ATOM 71 OG1 THR A 6 45.687 18.836 28.454 1.00 0.00 O ATOM 72 CG2 THR A 6 43.722 19.911 29.227 1.00 0.00 C ATOM 0 H THR A 6 45.938 18.932 26.057 1.00 0.00 H new ATOM 0 HA THR A 6 43.368 18.371 27.036 1.00 0.00 H new ATOM 0 HB THR A 6 45.098 20.712 27.800 1.00 0.00 H new ATOM 0 HG1 THR A 6 46.121 19.170 29.266 1.00 0.00 H new ATOM 0 HG21 THR A 6 44.272 20.271 30.097 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.950 20.633 28.961 1.00 0.00 H new ATOM 0 HG23 THR A 6 43.258 18.953 29.462 1.00 0.00 H new ATOM 80 N CYS A 7 43.707 21.280 25.444 1.00 0.00 N ATOM 81 CA CYS A 7 42.991 22.368 24.777 1.00 0.00 C ATOM 82 C CYS A 7 42.010 21.825 23.714 1.00 0.00 C ATOM 83 O CYS A 7 40.858 22.264 23.681 1.00 0.00 O ATOM 84 CB CYS A 7 43.991 23.371 24.197 1.00 0.00 C ATOM 85 SG CYS A 7 45.208 23.984 25.404 1.00 0.00 S ATOM 0 H CYS A 7 44.714 21.304 25.286 1.00 0.00 H new ATOM 0 HA CYS A 7 42.382 22.896 25.511 1.00 0.00 H new ATOM 0 HB2 CYS A 7 44.521 22.902 23.368 1.00 0.00 H new ATOM 0 HB3 CYS A 7 43.443 24.219 23.786 1.00 0.00 H new ATOM 90 N VAL A 8 42.456 20.884 22.869 1.00 0.00 N ATOM 91 CA VAL A 8 41.589 20.233 21.835 1.00 0.00 C ATOM 92 C VAL A 8 40.443 19.484 22.556 1.00 0.00 C ATOM 93 O VAL A 8 39.290 19.668 22.171 1.00 0.00 O ATOM 94 CB VAL A 8 42.375 19.323 20.897 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.450 18.644 19.877 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.409 20.124 20.097 1.00 0.00 C ATOM 0 H VAL A 8 43.418 20.544 22.870 1.00 0.00 H new ATOM 0 HA VAL A 8 41.167 21.004 21.190 1.00 0.00 H new ATOM 0 HB VAL A 8 42.863 18.578 21.525 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.039 18.002 19.222 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.708 18.043 20.402 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.945 19.404 19.281 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.957 19.453 19.435 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.901 20.884 19.503 1.00 0.00 H new ATOM 0 HG23 VAL A 8 44.106 20.606 20.783 1.00 0.00 H new ATOM 106 N LEU A 9 40.762 18.723 23.632 1.00 0.00 N ATOM 107 CA LEU A 9 39.779 17.947 24.426 1.00 0.00 C ATOM 108 C LEU A 9 38.720 18.959 24.963 1.00 0.00 C ATOM 109 O LEU A 9 37.517 18.686 24.910 1.00 0.00 O ATOM 110 CB LEU A 9 40.537 17.167 25.495 1.00 0.00 C ATOM 111 CG LEU A 9 39.791 15.971 26.101 1.00 0.00 C ATOM 112 CD1 LEU A 9 40.802 15.076 26.814 1.00 0.00 C ATOM 113 CD2 LEU A 9 38.736 16.361 27.130 1.00 0.00 C ATOM 0 H LEU A 9 41.718 18.630 23.976 1.00 0.00 H new ATOM 0 HA LEU A 9 39.234 17.199 23.849 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.471 16.808 25.063 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.801 17.853 26.300 1.00 0.00 H new ATOM 0 HG LEU A 9 39.285 15.473 25.273 1.00 0.00 H new ATOM 0 HD11 LEU A 9 40.286 14.221 27.250 1.00 0.00 H new ATOM 0 HD12 LEU A 9 41.546 14.725 26.098 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.297 15.643 27.603 1.00 0.00 H new ATOM 0 HD21 LEU A 9 38.252 15.463 27.513 1.00 0.00 H new ATOM 0 HD22 LEU A 9 39.210 16.896 27.952 1.00 0.00 H new ATOM 0 HD23 LEU A 9 37.990 17.003 26.661 1.00 0.00 H new ATOM 125 N GLY A 10 39.140 20.175 25.334 1.00 0.00 N ATOM 126 CA GLY A 10 38.250 21.201 25.934 1.00 0.00 C ATOM 127 C GLY A 10 37.279 21.669 24.838 1.00 0.00 C ATOM 128 O GLY A 10 36.104 21.878 25.113 1.00 0.00 O ATOM 0 H GLY A 10 40.106 20.485 25.230 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.702 20.786 26.780 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.833 22.040 26.313 1.00 0.00 H new ATOM 132 N LYS A 11 37.741 21.879 23.588 1.00 0.00 N ATOM 133 CA LYS A 11 36.860 22.272 22.472 1.00 0.00 C ATOM 134 C LYS A 11 35.939 21.096 22.108 1.00 0.00 C ATOM 135 O LYS A 11 34.729 21.297 22.010 1.00 0.00 O ATOM 136 CB LYS A 11 37.630 22.744 21.220 1.00 0.00 C ATOM 137 CG LYS A 11 38.542 23.960 21.429 1.00 0.00 C ATOM 138 CD LYS A 11 37.891 25.193 22.083 1.00 0.00 C ATOM 139 CE LYS A 11 38.875 26.362 21.935 1.00 0.00 C ATOM 140 NZ LYS A 11 38.614 27.502 22.848 1.00 0.00 N ATOM 0 H LYS A 11 38.722 21.782 23.327 1.00 0.00 H new ATOM 0 HA LYS A 11 36.275 23.126 22.815 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.236 21.916 20.853 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.908 22.982 20.439 1.00 0.00 H new ATOM 0 HG2 LYS A 11 39.388 23.652 22.044 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.944 24.258 20.460 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.941 25.427 21.602 1.00 0.00 H new ATOM 0 HD3 LYS A 11 37.677 25.002 23.135 1.00 0.00 H new ATOM 0 HE2 LYS A 11 39.886 25.995 22.112 1.00 0.00 H new ATOM 0 HE3 LYS A 11 38.842 26.721 20.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 39.321 28.247 22.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 37.663 27.882 22.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 38.675 27.178 23.834 1.00 0.00 H new ATOM 154 N LEU A 12 36.475 19.873 21.980 1.00 0.00 N ATOM 155 CA LEU A 12 35.676 18.682 21.708 1.00 0.00 C ATOM 156 C LEU A 12 34.624 18.451 22.822 1.00 0.00 C ATOM 157 O LEU A 12 33.524 17.996 22.497 1.00 0.00 O ATOM 158 CB LEU A 12 36.582 17.434 21.532 1.00 0.00 C ATOM 159 CG LEU A 12 37.424 17.444 20.251 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.320 16.209 20.220 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.578 17.439 18.981 1.00 0.00 C ATOM 0 H LEU A 12 37.475 19.688 22.063 1.00 0.00 H new ATOM 0 HA LEU A 12 35.142 18.844 20.772 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.249 17.359 22.391 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.956 16.541 21.535 1.00 0.00 H new ATOM 0 HG LEU A 12 38.005 18.366 20.270 1.00 0.00 H new ATOM 0 HD11 LEU A 12 38.918 16.216 19.309 1.00 0.00 H new ATOM 0 HD12 LEU A 12 38.980 16.216 21.088 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.703 15.311 20.241 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.231 17.447 18.109 1.00 0.00 H new ATOM 0 HD22 LEU A 12 35.957 16.544 18.961 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.941 18.323 18.965 1.00 0.00 H new ATOM 173 N SER A 13 34.863 18.876 24.076 1.00 0.00 N ATOM 174 CA SER A 13 33.885 18.758 25.186 1.00 0.00 C ATOM 175 C SER A 13 32.690 19.672 24.907 1.00 0.00 C ATOM 176 O SER A 13 31.559 19.284 25.221 1.00 0.00 O ATOM 177 CB SER A 13 34.526 19.109 26.532 1.00 0.00 C ATOM 178 OG SER A 13 35.600 18.235 26.829 1.00 0.00 O ATOM 0 H SER A 13 35.741 19.313 24.354 1.00 0.00 H new ATOM 0 HA SER A 13 33.546 17.724 25.245 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.886 20.138 26.510 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.777 19.051 27.321 1.00 0.00 H new ATOM 0 HG SER A 13 36.356 18.434 26.238 1.00 0.00 H new ATOM 184 N GLN A 14 32.916 20.848 24.288 1.00 0.00 N ATOM 185 CA GLN A 14 31.850 21.785 23.920 1.00 0.00 C ATOM 186 C GLN A 14 31.069 21.146 22.748 1.00 0.00 C ATOM 187 O GLN A 14 29.847 21.219 22.748 1.00 0.00 O ATOM 188 CB GLN A 14 32.440 23.177 23.625 1.00 0.00 C ATOM 189 CG GLN A 14 32.748 23.897 24.937 1.00 0.00 C ATOM 190 CD GLN A 14 33.842 24.934 24.785 1.00 0.00 C ATOM 191 OE1 GLN A 14 33.604 26.120 24.622 1.00 0.00 O ATOM 192 NE2 GLN A 14 35.091 24.562 24.940 1.00 0.00 N ATOM 0 H GLN A 14 33.849 21.170 24.031 1.00 0.00 H new ATOM 0 HA GLN A 14 31.145 21.958 24.733 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.349 23.079 23.031 1.00 0.00 H new ATOM 0 HB3 GLN A 14 31.736 23.763 23.035 1.00 0.00 H new ATOM 0 HG2 GLN A 14 31.842 24.380 25.304 1.00 0.00 H new ATOM 0 HG3 GLN A 14 33.047 23.166 25.688 1.00 0.00 H new ATOM 0 HE21 GLN A 14 35.316 23.577 25.078 1.00 0.00 H new ATOM 0 HE22 GLN A 14 35.836 25.258 24.923 1.00 0.00 H new ATOM 201 N GLU A 15 31.731 20.473 21.800 1.00 0.00 N ATOM 202 CA GLU A 15 31.071 19.801 20.660 1.00 0.00 C ATOM 203 C GLU A 15 30.255 18.622 21.214 1.00 0.00 C ATOM 204 O GLU A 15 29.132 18.381 20.775 1.00 0.00 O ATOM 205 CB GLU A 15 32.081 19.396 19.571 1.00 0.00 C ATOM 206 CG GLU A 15 32.849 20.583 18.975 1.00 0.00 C ATOM 207 CD GLU A 15 31.912 21.689 18.489 1.00 0.00 C ATOM 208 OE1 GLU A 15 31.146 21.449 17.531 1.00 0.00 O ATOM 209 OE2 GLU A 15 31.921 22.806 19.057 1.00 0.00 O ATOM 0 H GLU A 15 32.746 20.375 21.796 1.00 0.00 H new ATOM 0 HA GLU A 15 30.390 20.487 20.155 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.794 18.688 19.993 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.552 18.877 18.771 1.00 0.00 H new ATOM 0 HG2 GLU A 15 33.529 20.988 19.725 1.00 0.00 H new ATOM 0 HG3 GLU A 15 33.462 20.237 18.143 1.00 0.00 H new ATOM 216 N LEU A 16 30.756 17.894 22.243 1.00 0.00 N ATOM 217 CA LEU A 16 30.074 16.734 22.863 1.00 0.00 C ATOM 218 C LEU A 16 28.828 17.282 23.543 1.00 0.00 C ATOM 219 O LEU A 16 27.753 16.709 23.409 1.00 0.00 O ATOM 220 CB LEU A 16 30.993 16.010 23.871 1.00 0.00 C ATOM 221 CG LEU A 16 32.024 15.039 23.266 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.920 14.498 24.387 1.00 0.00 C ATOM 223 CD2 LEU A 16 31.361 13.842 22.577 1.00 0.00 C ATOM 0 H LEU A 16 31.659 18.101 22.671 1.00 0.00 H new ATOM 0 HA LEU A 16 29.813 15.990 22.111 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.528 16.762 24.450 1.00 0.00 H new ATOM 0 HB3 LEU A 16 30.367 15.455 24.570 1.00 0.00 H new ATOM 0 HG LEU A 16 32.595 15.595 22.522 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.653 13.809 23.967 1.00 0.00 H new ATOM 0 HD12 LEU A 16 33.437 15.326 24.872 1.00 0.00 H new ATOM 0 HD13 LEU A 16 32.308 13.973 25.121 1.00 0.00 H new ATOM 0 HD21 LEU A 16 32.129 13.187 22.167 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.763 13.290 23.302 1.00 0.00 H new ATOM 0 HD23 LEU A 16 30.718 14.196 21.771 1.00 0.00 H new ATOM 235 N HIS A 17 28.898 18.447 24.187 1.00 0.00 N ATOM 236 CA HIS A 17 27.746 19.110 24.858 1.00 0.00 C ATOM 237 C HIS A 17 26.676 19.410 23.790 1.00 0.00 C ATOM 238 O HIS A 17 25.477 19.240 24.043 1.00 0.00 O ATOM 239 CB HIS A 17 28.211 20.318 25.646 1.00 0.00 C ATOM 240 CG HIS A 17 27.084 20.998 26.387 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.534 22.218 26.079 1.00 0.00 N ATOM 242 CD2 HIS A 17 26.391 20.478 27.450 1.00 0.00 C ATOM 243 CE1 HIS A 17 25.535 22.443 26.949 1.00 0.00 C ATOM 244 NE2 HIS A 17 25.410 21.412 27.795 1.00 0.00 N ATOM 0 H HIS A 17 29.766 18.977 24.267 1.00 0.00 H new ATOM 0 HA HIS A 17 27.286 18.459 25.601 1.00 0.00 H new ATOM 0 HB2 HIS A 17 28.976 20.010 26.359 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.678 21.032 24.967 1.00 0.00 H new ATOM 0 HD2 HIS A 17 26.569 19.527 27.930 1.00 0.00 H new ATOM 0 HE1 HIS A 17 24.919 23.330 26.964 1.00 0.00 H new ATOM 0 HE2 HIS A 17 24.728 21.325 28.548 1.00 0.00 H new ATOM 252 N LYS A 18 27.088 19.858 22.575 1.00 0.00 N ATOM 253 CA LYS A 18 26.152 20.166 21.500 1.00 0.00 C ATOM 254 C LYS A 18 25.471 18.819 21.126 1.00 0.00 C ATOM 255 O LYS A 18 24.246 18.748 21.109 1.00 0.00 O ATOM 256 CB LYS A 18 26.823 20.694 20.210 1.00 0.00 C ATOM 257 CG LYS A 18 27.437 22.108 20.246 1.00 0.00 C ATOM 258 CD LYS A 18 28.097 22.339 18.879 1.00 0.00 C ATOM 259 CE LYS A 18 28.835 23.670 18.753 1.00 0.00 C ATOM 260 NZ LYS A 18 29.591 23.701 17.478 1.00 0.00 N ATOM 0 H LYS A 18 28.067 20.009 22.331 1.00 0.00 H new ATOM 0 HA LYS A 18 25.478 20.945 21.857 1.00 0.00 H new ATOM 0 HB2 LYS A 18 27.611 19.994 19.931 1.00 0.00 H new ATOM 0 HB3 LYS A 18 26.080 20.672 19.413 1.00 0.00 H new ATOM 0 HG2 LYS A 18 26.669 22.858 20.437 1.00 0.00 H new ATOM 0 HG3 LYS A 18 28.170 22.191 21.048 1.00 0.00 H new ATOM 0 HD2 LYS A 18 28.799 21.528 18.686 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.331 22.287 18.106 1.00 0.00 H new ATOM 0 HE2 LYS A 18 28.124 24.496 18.786 1.00 0.00 H new ATOM 0 HE3 LYS A 18 29.516 23.801 19.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.350 24.409 17.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 30.005 22.764 17.297 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 28.949 23.952 16.699 1.00 0.00 H new ATOM 274 N LEU A 19 26.253 17.763 20.885 1.00 0.00 N ATOM 275 CA LEU A 19 25.779 16.413 20.566 1.00 0.00 C ATOM 276 C LEU A 19 24.861 15.799 21.641 1.00 0.00 C ATOM 277 O LEU A 19 23.965 15.034 21.287 1.00 0.00 O ATOM 278 CB LEU A 19 26.992 15.494 20.280 1.00 0.00 C ATOM 279 CG LEU A 19 27.746 15.822 18.973 1.00 0.00 C ATOM 280 CD1 LEU A 19 29.108 15.126 18.961 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.971 15.360 17.739 1.00 0.00 C ATOM 0 H LEU A 19 27.271 17.827 20.907 1.00 0.00 H new ATOM 0 HA LEU A 19 25.156 16.499 19.676 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.690 15.563 21.115 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.648 14.461 20.237 1.00 0.00 H new ATOM 0 HG LEU A 19 27.863 16.905 18.938 1.00 0.00 H new ATOM 0 HD11 LEU A 19 29.630 15.365 18.035 1.00 0.00 H new ATOM 0 HD12 LEU A 19 29.699 15.469 19.810 1.00 0.00 H new ATOM 0 HD13 LEU A 19 28.966 14.047 19.030 1.00 0.00 H new ATOM 0 HD21 LEU A 19 27.535 15.609 16.840 1.00 0.00 H new ATOM 0 HD22 LEU A 19 26.822 14.281 17.786 1.00 0.00 H new ATOM 0 HD23 LEU A 19 26.003 15.859 17.709 1.00 0.00 H new ATOM 293 N GLN A 20 25.025 16.140 22.924 1.00 0.00 N ATOM 294 CA GLN A 20 24.171 15.666 24.023 1.00 0.00 C ATOM 295 C GLN A 20 22.827 16.393 24.057 1.00 0.00 C ATOM 296 O GLN A 20 21.802 15.781 24.382 1.00 0.00 O ATOM 297 CB GLN A 20 24.866 15.902 25.381 1.00 0.00 C ATOM 298 CG GLN A 20 25.955 14.877 25.716 1.00 0.00 C ATOM 299 CD GLN A 20 26.563 15.149 27.089 1.00 0.00 C ATOM 300 OE1 GLN A 20 27.051 16.231 27.371 1.00 0.00 O ATOM 301 NE2 GLN A 20 26.553 14.194 27.993 1.00 0.00 N ATOM 0 H GLN A 20 25.769 16.765 23.235 1.00 0.00 H new ATOM 0 HA GLN A 20 24.001 14.603 23.850 1.00 0.00 H new ATOM 0 HB2 GLN A 20 25.308 16.898 25.382 1.00 0.00 H new ATOM 0 HB3 GLN A 20 24.113 15.886 26.169 1.00 0.00 H new ATOM 0 HG2 GLN A 20 25.532 13.873 25.695 1.00 0.00 H new ATOM 0 HG3 GLN A 20 26.736 14.910 24.956 1.00 0.00 H new ATOM 0 HE21 GLN A 20 26.148 13.285 27.770 1.00 0.00 H new ATOM 0 HE22 GLN A 20 26.950 14.362 28.917 1.00 0.00 H new ATOM 310 N THR A 21 22.812 17.701 23.753 1.00 0.00 N ATOM 311 CA THR A 21 21.610 18.535 23.768 1.00 0.00 C ATOM 312 C THR A 21 20.803 18.424 22.469 1.00 0.00 C ATOM 313 O THR A 21 19.585 18.264 22.534 1.00 0.00 O ATOM 314 CB THR A 21 21.944 20.007 24.086 1.00 0.00 C ATOM 315 OG1 THR A 21 22.978 20.526 23.277 1.00 0.00 O ATOM 316 CG2 THR A 21 22.418 20.185 25.529 1.00 0.00 C ATOM 0 H THR A 21 23.653 18.213 23.486 1.00 0.00 H new ATOM 0 HA THR A 21 20.980 18.151 24.570 1.00 0.00 H new ATOM 0 HB THR A 21 21.011 20.538 23.900 1.00 0.00 H new ATOM 0 HG1 THR A 21 23.841 20.177 23.585 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.643 21.236 25.711 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.634 19.858 26.212 1.00 0.00 H new ATOM 0 HG23 THR A 21 23.315 19.588 25.693 1.00 0.00 H new ATOM 324 N TYR A 22 21.459 18.425 21.307 1.00 0.00 N ATOM 325 CA TYR A 22 20.918 18.354 19.942 1.00 0.00 C ATOM 326 C TYR A 22 19.723 17.392 19.747 1.00 0.00 C ATOM 327 O TYR A 22 18.673 17.842 19.276 1.00 0.00 O ATOM 328 CB TYR A 22 22.096 18.130 18.967 1.00 0.00 C ATOM 329 CG TYR A 22 21.794 17.538 17.604 1.00 0.00 C ATOM 330 CD1 TYR A 22 21.032 18.258 16.664 1.00 0.00 C ATOM 331 CD2 TYR A 22 22.347 16.289 17.257 1.00 0.00 C ATOM 332 CE1 TYR A 22 20.826 17.730 15.373 1.00 0.00 C ATOM 333 CE2 TYR A 22 22.132 15.756 15.974 1.00 0.00 C ATOM 334 CZ TYR A 22 21.377 16.476 15.027 1.00 0.00 C ATOM 335 OH TYR A 22 21.174 15.944 13.790 1.00 0.00 O ATOM 0 H TYR A 22 22.477 18.481 21.293 1.00 0.00 H new ATOM 0 HA TYR A 22 20.443 19.308 19.714 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.587 19.091 18.812 1.00 0.00 H new ATOM 0 HB3 TYR A 22 22.818 17.479 19.460 1.00 0.00 H new ATOM 0 HD1 TYR A 22 20.606 19.214 16.932 1.00 0.00 H new ATOM 0 HD2 TYR A 22 22.936 15.741 17.977 1.00 0.00 H new ATOM 0 HE1 TYR A 22 20.247 18.284 14.649 1.00 0.00 H new ATOM 0 HE2 TYR A 22 22.546 14.793 15.714 1.00 0.00 H new ATOM 0 HH TYR A 22 21.627 15.077 13.728 1.00 0.00 H new ATOM 345 N PRO A 23 19.814 16.090 20.094 1.00 0.00 N ATOM 346 CA PRO A 23 18.686 15.161 19.968 1.00 0.00 C ATOM 347 C PRO A 23 17.443 15.500 20.814 1.00 0.00 C ATOM 348 O PRO A 23 16.355 14.995 20.524 1.00 0.00 O ATOM 349 CB PRO A 23 19.234 13.775 20.365 1.00 0.00 C ATOM 350 CG PRO A 23 20.752 13.919 20.236 1.00 0.00 C ATOM 351 CD PRO A 23 20.971 15.383 20.621 1.00 0.00 C ATOM 0 HA PRO A 23 18.321 15.213 18.942 1.00 0.00 H new ATOM 0 HB2 PRO A 23 18.944 13.509 21.382 1.00 0.00 H new ATOM 0 HB3 PRO A 23 18.851 12.993 19.709 1.00 0.00 H new ATOM 0 HG2 PRO A 23 21.284 13.239 20.902 1.00 0.00 H new ATOM 0 HG3 PRO A 23 21.097 13.708 19.224 1.00 0.00 H new ATOM 0 HD2 PRO A 23 21.045 15.499 21.702 1.00 0.00 H new ATOM 0 HD3 PRO A 23 21.897 15.769 20.194 1.00 0.00 H new ATOM 359 N ARG A 24 17.600 16.302 21.880 1.00 0.00 N ATOM 360 CA ARG A 24 16.521 16.713 22.797 1.00 0.00 C ATOM 361 C ARG A 24 16.037 18.125 22.486 1.00 0.00 C ATOM 362 O ARG A 24 14.851 18.387 22.639 1.00 0.00 O ATOM 363 CB ARG A 24 16.992 16.550 24.260 1.00 0.00 C ATOM 364 CG ARG A 24 15.862 16.723 25.285 1.00 0.00 C ATOM 365 CD ARG A 24 16.298 16.318 26.700 1.00 0.00 C ATOM 366 NE ARG A 24 15.188 16.460 27.664 1.00 0.00 N ATOM 367 CZ ARG A 24 15.232 16.284 28.982 1.00 0.00 C ATOM 368 NH1 ARG A 24 16.325 15.960 29.617 1.00 0.00 N ATOM 369 NH2 ARG A 24 14.165 16.445 29.722 1.00 0.00 N ATOM 0 H ARG A 24 18.506 16.694 22.136 1.00 0.00 H new ATOM 0 HA ARG A 24 15.658 16.063 22.652 1.00 0.00 H new ATOM 0 HB2 ARG A 24 17.437 15.563 24.383 1.00 0.00 H new ATOM 0 HB3 ARG A 24 17.775 17.280 24.466 1.00 0.00 H new ATOM 0 HG2 ARG A 24 15.535 17.763 25.291 1.00 0.00 H new ATOM 0 HG3 ARG A 24 15.005 16.121 24.984 1.00 0.00 H new ATOM 0 HD2 ARG A 24 16.647 15.286 26.694 1.00 0.00 H new ATOM 0 HD3 ARG A 24 17.138 16.937 27.015 1.00 0.00 H new ATOM 0 HE ARG A 24 14.283 16.723 27.274 1.00 0.00 H new ATOM 0 HH11 ARG A 24 17.195 15.831 29.101 1.00 0.00 H new ATOM 0 HH12 ARG A 24 16.309 15.836 30.629 1.00 0.00 H new ATOM 0 HH21 ARG A 24 13.280 16.710 29.290 1.00 0.00 H new ATOM 0 HH22 ARG A 24 14.218 16.306 30.731 1.00 0.00 H new ATOM 383 N THR A 25 16.906 19.014 22.002 1.00 0.00 N ATOM 384 CA THR A 25 16.598 20.392 21.597 1.00 0.00 C ATOM 385 C THR A 25 17.579 20.892 20.524 1.00 0.00 C ATOM 386 O THR A 25 18.794 20.785 20.668 1.00 0.00 O ATOM 387 CB THR A 25 16.555 21.355 22.801 1.00 0.00 C ATOM 388 OG1 THR A 25 16.191 22.640 22.357 1.00 0.00 O ATOM 389 CG2 THR A 25 17.863 21.494 23.588 1.00 0.00 C ATOM 0 H THR A 25 17.892 18.784 21.875 1.00 0.00 H new ATOM 0 HA THR A 25 15.599 20.378 21.160 1.00 0.00 H new ATOM 0 HB THR A 25 15.828 20.912 23.482 1.00 0.00 H new ATOM 0 HG1 THR A 25 16.161 23.254 23.120 1.00 0.00 H new ATOM 0 HG21 THR A 25 17.720 22.194 24.411 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.154 20.521 23.985 1.00 0.00 H new ATOM 0 HG23 THR A 25 18.647 21.865 22.928 1.00 0.00 H new ATOM 397 N ASN A 26 17.048 21.479 19.447 1.00 0.00 N ATOM 398 CA ASN A 26 17.821 22.056 18.327 1.00 0.00 C ATOM 399 C ASN A 26 17.615 23.573 18.159 1.00 0.00 C ATOM 400 O ASN A 26 18.404 24.234 17.486 1.00 0.00 O ATOM 401 CB ASN A 26 17.469 21.277 17.045 1.00 0.00 C ATOM 402 CG ASN A 26 15.993 21.376 16.670 1.00 0.00 C ATOM 403 OD1 ASN A 26 15.422 22.445 16.527 1.00 0.00 O ATOM 404 ND2 ASN A 26 15.301 20.268 16.533 1.00 0.00 N ATOM 0 H ASN A 26 16.040 21.572 19.320 1.00 0.00 H new ATOM 0 HA ASN A 26 18.883 21.949 18.547 1.00 0.00 H new ATOM 0 HB2 ASN A 26 18.073 21.655 16.220 1.00 0.00 H new ATOM 0 HB3 ASN A 26 17.734 20.228 17.180 1.00 0.00 H new ATOM 0 HD21 ASN A 26 14.306 20.312 16.311 1.00 0.00 H new ATOM 0 HD22 ASN A 26 15.758 19.364 16.648 1.00 0.00 H new ATOM 411 N THR A 27 16.575 24.121 18.789 1.00 0.00 N ATOM 412 CA THR A 27 16.152 25.526 18.760 1.00 0.00 C ATOM 413 C THR A 27 15.659 25.911 20.163 1.00 0.00 C ATOM 414 O THR A 27 14.888 25.179 20.774 1.00 0.00 O ATOM 415 CB THR A 27 15.082 25.789 17.687 1.00 0.00 C ATOM 416 OG1 THR A 27 14.169 24.724 17.575 1.00 0.00 O ATOM 417 CG2 THR A 27 15.706 25.977 16.303 1.00 0.00 C ATOM 0 H THR A 27 15.961 23.556 19.375 1.00 0.00 H new ATOM 0 HA THR A 27 17.002 26.151 18.485 1.00 0.00 H new ATOM 0 HB THR A 27 14.570 26.695 18.010 1.00 0.00 H new ATOM 0 HG1 THR A 27 14.622 23.944 17.191 1.00 0.00 H new ATOM 0 HG21 THR A 27 14.919 26.161 15.571 1.00 0.00 H new ATOM 0 HG22 THR A 27 16.388 26.827 16.324 1.00 0.00 H new ATOM 0 HG23 THR A 27 16.256 25.077 16.027 1.00 0.00 H new ATOM 425 N GLY A 28 16.151 27.033 20.708 1.00 0.00 N ATOM 426 CA GLY A 28 15.868 27.552 22.028 1.00 0.00 C ATOM 427 C GLY A 28 17.119 28.204 22.601 1.00 0.00 C ATOM 428 O GLY A 28 17.248 29.425 22.546 1.00 0.00 O ATOM 0 H GLY A 28 16.798 27.631 20.194 1.00 0.00 H new ATOM 0 HA2 GLY A 28 15.058 28.279 21.978 1.00 0.00 H new ATOM 0 HA3 GLY A 28 15.533 26.747 22.682 1.00 0.00 H new ATOM 432 N SER A 29 18.045 27.407 23.160 1.00 0.00 N ATOM 433 CA SER A 29 19.312 27.891 23.724 1.00 0.00 C ATOM 434 C SER A 29 20.328 28.100 22.600 1.00 0.00 C ATOM 435 O SER A 29 21.303 27.360 22.445 1.00 0.00 O ATOM 436 CB SER A 29 19.883 26.950 24.812 1.00 0.00 C ATOM 437 OG SER A 29 19.131 27.020 25.996 1.00 0.00 O ATOM 0 H SER A 29 17.931 26.396 23.233 1.00 0.00 H new ATOM 0 HA SER A 29 19.109 28.842 24.218 1.00 0.00 H new ATOM 0 HB2 SER A 29 19.888 25.925 24.442 1.00 0.00 H new ATOM 0 HB3 SER A 29 20.919 27.219 25.020 1.00 0.00 H new ATOM 0 HG SER A 29 19.515 26.414 26.664 1.00 0.00 H new ATOM 443 N GLY A 30 20.084 29.097 21.743 1.00 0.00 N ATOM 444 CA GLY A 30 20.944 29.468 20.598 1.00 0.00 C ATOM 445 C GLY A 30 21.236 30.977 20.569 1.00 0.00 C ATOM 446 O GLY A 30 20.925 31.692 21.525 1.00 0.00 O ATOM 0 H GLY A 30 19.259 29.691 21.824 1.00 0.00 H new ATOM 0 HA2 GLY A 30 21.883 28.917 20.655 1.00 0.00 H new ATOM 0 HA3 GLY A 30 20.458 29.174 19.668 1.00 0.00 H new ATOM 450 N THR A 31 21.882 31.447 19.494 1.00 0.00 N ATOM 451 CA THR A 31 22.255 32.871 19.307 1.00 0.00 C ATOM 452 C THR A 31 21.008 33.642 18.760 1.00 0.00 C ATOM 453 O THR A 31 20.561 33.356 17.651 1.00 0.00 O ATOM 454 CB THR A 31 23.500 33.039 18.440 1.00 0.00 C ATOM 455 OG1 THR A 31 23.851 34.395 18.418 1.00 0.00 O ATOM 456 CG2 THR A 31 23.449 32.541 16.996 1.00 0.00 C ATOM 0 H THR A 31 22.167 30.850 18.717 1.00 0.00 H new ATOM 0 HA THR A 31 22.537 33.304 20.267 1.00 0.00 H new ATOM 0 HB THR A 31 24.231 32.389 18.920 1.00 0.00 H new ATOM 0 HG1 THR A 31 24.651 34.517 17.865 1.00 0.00 H new ATOM 0 HG21 THR A 31 24.407 32.731 16.512 1.00 0.00 H new ATOM 0 HG22 THR A 31 23.244 31.471 16.987 1.00 0.00 H new ATOM 0 HG23 THR A 31 22.660 33.066 16.458 1.00 0.00 H new ATOM 464 N PRO A 32 20.399 34.567 19.530 1.00 0.00 N ATOM 465 CA PRO A 32 19.204 35.312 19.102 1.00 0.00 C ATOM 466 C PRO A 32 19.325 36.203 17.837 1.00 0.00 C ATOM 467 O PRO A 32 18.292 36.607 17.300 1.00 0.00 O ATOM 468 CB PRO A 32 18.798 36.196 20.294 1.00 0.00 C ATOM 469 CG PRO A 32 19.464 35.511 21.487 1.00 0.00 C ATOM 470 CD PRO A 32 20.759 34.972 20.878 1.00 0.00 C ATOM 0 HA PRO A 32 18.471 34.560 18.809 1.00 0.00 H new ATOM 0 HB2 PRO A 32 19.149 37.221 20.172 1.00 0.00 H new ATOM 0 HB3 PRO A 32 17.715 36.241 20.410 1.00 0.00 H new ATOM 0 HG2 PRO A 32 19.658 36.210 22.300 1.00 0.00 H new ATOM 0 HG3 PRO A 32 18.844 34.713 21.895 1.00 0.00 H new ATOM 0 HD2 PRO A 32 21.537 35.735 20.867 1.00 0.00 H new ATOM 0 HD3 PRO A 32 21.146 34.131 21.453 1.00 0.00 H new HETATM 478 N NH2 A 33 20.540 36.544 17.370 1.00 0.00 N TER 481 NH2 A 33