USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 241 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 17 HIS : no HE2:sc= 0.836 K(o=1.6,f=-4.9!) USER MOD Set 1.2: A 20 GLN : amide:sc= 0.733 K(o=1.6,f=-2.7!) USER MOD Set 2.1: A 11 LYS NZ :NH3+ -171:sc= 1.09 (180deg=-0.262) USER MOD Set 2.2: A 14 GLN : amide:sc= 1.06 K(o=2.2,f=-5.2!) USER MOD Set 3.1: A 5 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 6 THR OG1 : rot 180:sc= 0.042 USER MOD Single : A 1 CYS N :NH3+ 139:sc= 0.144 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 ASN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 13 SER OG : rot 76:sc= 0.0303 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot -72:sc= 0.124 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 160:sc= 0.0126 USER MOD Single : A 26 ASN : amide:sc= 0.115 K(o=0.11,f=-3.9!) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 42.840 30.816 22.006 1.00 0.00 N ATOM 2 CA CYS A 1 43.254 29.507 22.581 1.00 0.00 C ATOM 3 C CYS A 1 44.563 29.706 23.361 1.00 0.00 C ATOM 4 O CYS A 1 45.303 30.609 22.992 1.00 0.00 O ATOM 5 CB CYS A 1 43.414 28.431 21.478 1.00 0.00 C ATOM 6 SG CYS A 1 44.119 26.845 22.029 1.00 0.00 S ATOM 0 H1 CYS A 1 42.485 30.674 21.039 1.00 0.00 H new ATOM 0 H2 CYS A 1 42.089 31.231 22.593 1.00 0.00 H new ATOM 0 H3 CYS A 1 43.657 31.459 21.983 1.00 0.00 H new ATOM 0 HA CYS A 1 42.479 29.147 23.257 1.00 0.00 H new ATOM 0 HB2 CYS A 1 42.436 28.240 21.036 1.00 0.00 H new ATOM 0 HB3 CYS A 1 44.047 28.836 20.689 1.00 0.00 H new ATOM 11 N SER A 2 44.846 28.904 24.399 1.00 0.00 N ATOM 12 CA SER A 2 46.051 29.035 25.242 1.00 0.00 C ATOM 13 C SER A 2 46.838 27.725 25.420 1.00 0.00 C ATOM 14 O SER A 2 48.067 27.749 25.401 1.00 0.00 O ATOM 15 CB SER A 2 45.676 29.615 26.610 1.00 0.00 C ATOM 16 OG SER A 2 44.706 28.791 27.226 1.00 0.00 O ATOM 0 H SER A 2 44.238 28.135 24.683 1.00 0.00 H new ATOM 0 HA SER A 2 46.717 29.716 24.712 1.00 0.00 H new ATOM 0 HB2 SER A 2 46.562 29.685 27.241 1.00 0.00 H new ATOM 0 HB3 SER A 2 45.287 30.626 26.493 1.00 0.00 H new ATOM 0 HG SER A 2 44.469 29.163 28.101 1.00 0.00 H new ATOM 22 N ASN A 3 46.164 26.576 25.573 1.00 0.00 N ATOM 23 CA ASN A 3 46.782 25.255 25.757 1.00 0.00 C ATOM 24 C ASN A 3 46.025 24.231 24.899 1.00 0.00 C ATOM 25 O ASN A 3 44.795 24.165 24.973 1.00 0.00 O ATOM 26 CB ASN A 3 46.807 24.888 27.257 1.00 0.00 C ATOM 27 CG ASN A 3 48.005 24.024 27.597 1.00 0.00 C ATOM 28 OD1 ASN A 3 48.356 23.096 26.887 1.00 0.00 O ATOM 29 ND2 ASN A 3 48.697 24.327 28.670 1.00 0.00 N ATOM 0 H ASN A 3 45.145 26.539 25.572 1.00 0.00 H new ATOM 0 HA ASN A 3 47.820 25.262 25.425 1.00 0.00 H new ATOM 0 HB2 ASN A 3 46.832 25.799 27.855 1.00 0.00 H new ATOM 0 HB3 ASN A 3 45.890 24.360 27.519 1.00 0.00 H new ATOM 0 HD21 ASN A 3 49.528 23.787 28.910 1.00 0.00 H new ATOM 0 HD22 ASN A 3 48.404 25.103 29.264 1.00 0.00 H new ATOM 36 N LEU A 4 46.730 23.434 24.084 1.00 0.00 N ATOM 37 CA LEU A 4 46.119 22.457 23.167 1.00 0.00 C ATOM 38 C LEU A 4 45.146 21.475 23.839 1.00 0.00 C ATOM 39 O LEU A 4 44.077 21.237 23.282 1.00 0.00 O ATOM 40 CB LEU A 4 47.197 21.715 22.348 1.00 0.00 C ATOM 41 CG LEU A 4 46.633 21.069 21.063 1.00 0.00 C ATOM 42 CD1 LEU A 4 46.360 22.114 19.974 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.615 20.046 20.497 1.00 0.00 C ATOM 0 H LEU A 4 47.749 23.448 24.041 1.00 0.00 H new ATOM 0 HA LEU A 4 45.502 23.043 22.486 1.00 0.00 H new ATOM 0 HB2 LEU A 4 47.989 22.415 22.080 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.651 20.942 22.969 1.00 0.00 H new ATOM 0 HG LEU A 4 45.697 20.585 21.344 1.00 0.00 H new ATOM 0 HD11 LEU A 4 45.964 21.620 19.087 1.00 0.00 H new ATOM 0 HD12 LEU A 4 45.633 22.839 20.340 1.00 0.00 H new ATOM 0 HD13 LEU A 4 47.288 22.626 19.721 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.198 19.603 19.592 1.00 0.00 H new ATOM 0 HD22 LEU A 4 48.557 20.539 20.258 1.00 0.00 H new ATOM 0 HD23 LEU A 4 47.792 19.264 21.236 1.00 0.00 H new ATOM 55 N SER A 5 45.493 20.930 25.010 1.00 0.00 N ATOM 56 CA SER A 5 44.641 20.004 25.757 1.00 0.00 C ATOM 57 C SER A 5 43.296 20.655 26.088 1.00 0.00 C ATOM 58 O SER A 5 42.260 20.168 25.639 1.00 0.00 O ATOM 59 CB SER A 5 45.336 19.491 27.025 1.00 0.00 C ATOM 60 OG SER A 5 45.869 20.575 27.765 1.00 0.00 O ATOM 0 H SER A 5 46.383 21.123 25.469 1.00 0.00 H new ATOM 0 HA SER A 5 44.454 19.139 25.121 1.00 0.00 H new ATOM 0 HB2 SER A 5 44.626 18.937 27.639 1.00 0.00 H new ATOM 0 HB3 SER A 5 46.133 18.798 26.756 1.00 0.00 H new ATOM 0 HG SER A 5 46.308 20.235 28.572 1.00 0.00 H new ATOM 66 N THR A 6 43.300 21.785 26.804 1.00 0.00 N ATOM 67 CA THR A 6 42.095 22.531 27.176 1.00 0.00 C ATOM 68 C THR A 6 41.278 22.960 25.951 1.00 0.00 C ATOM 69 O THR A 6 40.056 22.838 25.956 1.00 0.00 O ATOM 70 CB THR A 6 42.430 23.771 28.025 1.00 0.00 C ATOM 71 OG1 THR A 6 43.582 23.572 28.813 1.00 0.00 O ATOM 72 CG2 THR A 6 41.293 24.112 28.985 1.00 0.00 C ATOM 0 H THR A 6 44.159 22.214 27.148 1.00 0.00 H new ATOM 0 HA THR A 6 41.492 21.846 27.772 1.00 0.00 H new ATOM 0 HB THR A 6 42.593 24.580 27.313 1.00 0.00 H new ATOM 0 HG1 THR A 6 43.764 24.380 29.336 1.00 0.00 H new ATOM 0 HG21 THR A 6 41.562 24.992 29.569 1.00 0.00 H new ATOM 0 HG22 THR A 6 40.386 24.317 28.416 1.00 0.00 H new ATOM 0 HG23 THR A 6 41.118 23.271 29.656 1.00 0.00 H new ATOM 80 N CYS A 7 41.924 23.417 24.870 1.00 0.00 N ATOM 81 CA CYS A 7 41.241 23.806 23.628 1.00 0.00 C ATOM 82 C CYS A 7 40.582 22.622 22.889 1.00 0.00 C ATOM 83 O CYS A 7 39.388 22.686 22.586 1.00 0.00 O ATOM 84 CB CYS A 7 42.217 24.574 22.725 1.00 0.00 C ATOM 85 SG CYS A 7 42.808 26.141 23.423 1.00 0.00 S ATOM 0 H CYS A 7 42.937 23.528 24.832 1.00 0.00 H new ATOM 0 HA CYS A 7 40.413 24.460 23.901 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.076 23.937 22.514 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.729 24.776 21.772 1.00 0.00 H new ATOM 90 N VAL A 8 41.339 21.556 22.578 1.00 0.00 N ATOM 91 CA VAL A 8 40.837 20.373 21.862 1.00 0.00 C ATOM 92 C VAL A 8 39.835 19.585 22.704 1.00 0.00 C ATOM 93 O VAL A 8 38.745 19.308 22.211 1.00 0.00 O ATOM 94 CB VAL A 8 41.962 19.489 21.290 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.401 18.286 20.514 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.820 20.290 20.295 1.00 0.00 C ATOM 0 H VAL A 8 42.328 21.492 22.820 1.00 0.00 H new ATOM 0 HA VAL A 8 40.295 20.745 20.993 1.00 0.00 H new ATOM 0 HB VAL A 8 42.549 19.148 22.143 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.225 17.687 20.126 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.791 17.676 21.180 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.789 18.641 19.685 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.610 19.652 19.900 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.194 20.642 19.475 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.265 21.145 20.804 1.00 0.00 H new ATOM 106 N LEU A 9 40.143 19.238 23.965 1.00 0.00 N ATOM 107 CA LEU A 9 39.171 18.537 24.820 1.00 0.00 C ATOM 108 C LEU A 9 37.950 19.440 25.046 1.00 0.00 C ATOM 109 O LEU A 9 36.828 18.952 25.110 1.00 0.00 O ATOM 110 CB LEU A 9 39.767 18.034 26.142 1.00 0.00 C ATOM 111 CG LEU A 9 40.544 16.709 26.037 1.00 0.00 C ATOM 112 CD1 LEU A 9 41.922 16.864 25.396 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.746 16.117 27.432 1.00 0.00 C ATOM 0 H LEU A 9 41.042 19.427 24.409 1.00 0.00 H new ATOM 0 HA LEU A 9 38.860 17.633 24.295 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.434 18.800 26.538 1.00 0.00 H new ATOM 0 HB3 LEU A 9 38.960 17.910 26.864 1.00 0.00 H new ATOM 0 HG LEU A 9 39.944 16.058 25.401 1.00 0.00 H new ATOM 0 HD11 LEU A 9 42.415 15.893 25.353 1.00 0.00 H new ATOM 0 HD12 LEU A 9 41.811 17.259 24.386 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.525 17.551 25.990 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.296 15.179 27.353 1.00 0.00 H new ATOM 0 HD22 LEU A 9 41.310 16.818 28.047 1.00 0.00 H new ATOM 0 HD23 LEU A 9 39.776 15.931 27.892 1.00 0.00 H new ATOM 125 N GLY A 10 38.144 20.765 25.087 1.00 0.00 N ATOM 126 CA GLY A 10 37.053 21.735 25.234 1.00 0.00 C ATOM 127 C GLY A 10 36.126 21.619 24.019 1.00 0.00 C ATOM 128 O GLY A 10 34.909 21.569 24.184 1.00 0.00 O ATOM 0 H GLY A 10 39.066 21.195 25.019 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.498 21.543 26.152 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.454 22.746 25.309 1.00 0.00 H new ATOM 132 N LYS A 11 36.691 21.555 22.797 1.00 0.00 N ATOM 133 CA LYS A 11 35.941 21.387 21.542 1.00 0.00 C ATOM 134 C LYS A 11 35.276 20.006 21.478 1.00 0.00 C ATOM 135 O LYS A 11 34.135 19.938 21.034 1.00 0.00 O ATOM 136 CB LYS A 11 36.828 21.622 20.315 1.00 0.00 C ATOM 137 CG LYS A 11 37.144 23.108 20.101 1.00 0.00 C ATOM 138 CD LYS A 11 35.952 23.900 19.532 1.00 0.00 C ATOM 139 CE LYS A 11 36.102 25.406 19.774 1.00 0.00 C ATOM 140 NZ LYS A 11 35.936 25.733 21.208 1.00 0.00 N ATOM 0 H LYS A 11 37.699 21.620 22.655 1.00 0.00 H new ATOM 0 HA LYS A 11 35.157 22.144 21.530 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.759 21.068 20.431 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.331 21.227 19.429 1.00 0.00 H new ATOM 0 HG2 LYS A 11 37.447 23.550 21.050 1.00 0.00 H new ATOM 0 HG3 LYS A 11 37.992 23.200 19.422 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.867 23.710 18.462 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.029 23.548 19.992 1.00 0.00 H new ATOM 0 HE2 LYS A 11 37.083 25.736 19.433 1.00 0.00 H new ATOM 0 HE3 LYS A 11 35.361 25.948 19.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 35.890 26.765 21.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 35.057 25.304 21.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 36.744 25.359 21.745 1.00 0.00 H new ATOM 154 N LEU A 12 35.935 18.948 21.971 1.00 0.00 N ATOM 155 CA LEU A 12 35.390 17.588 22.031 1.00 0.00 C ATOM 156 C LEU A 12 34.103 17.631 22.881 1.00 0.00 C ATOM 157 O LEU A 12 33.050 17.182 22.430 1.00 0.00 O ATOM 158 CB LEU A 12 36.449 16.629 22.606 1.00 0.00 C ATOM 159 CG LEU A 12 36.043 15.145 22.609 1.00 0.00 C ATOM 160 CD1 LEU A 12 36.054 14.548 21.203 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.023 14.353 23.476 1.00 0.00 C ATOM 0 H LEU A 12 36.881 19.017 22.346 1.00 0.00 H new ATOM 0 HA LEU A 12 35.137 17.214 21.039 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.368 16.738 22.031 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.675 16.931 23.629 1.00 0.00 H new ATOM 0 HG LEU A 12 35.029 15.083 23.004 1.00 0.00 H new ATOM 0 HD11 LEU A 12 35.761 13.499 21.251 1.00 0.00 H new ATOM 0 HD12 LEU A 12 35.352 15.092 20.571 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.057 14.626 20.782 1.00 0.00 H new ATOM 0 HD21 LEU A 12 36.737 13.301 23.480 1.00 0.00 H new ATOM 0 HD22 LEU A 12 38.030 14.454 23.072 1.00 0.00 H new ATOM 0 HD23 LEU A 12 37.001 14.739 24.495 1.00 0.00 H new ATOM 173 N SER A 13 34.178 18.219 24.083 1.00 0.00 N ATOM 174 CA SER A 13 33.032 18.380 24.980 1.00 0.00 C ATOM 175 C SER A 13 31.973 19.250 24.304 1.00 0.00 C ATOM 176 O SER A 13 30.795 18.925 24.359 1.00 0.00 O ATOM 177 CB SER A 13 33.444 19.037 26.288 1.00 0.00 C ATOM 178 OG SER A 13 34.327 18.193 27.001 1.00 0.00 O ATOM 0 H SER A 13 35.046 18.599 24.461 1.00 0.00 H new ATOM 0 HA SER A 13 32.631 17.390 25.196 1.00 0.00 H new ATOM 0 HB2 SER A 13 33.926 19.994 26.087 1.00 0.00 H new ATOM 0 HB3 SER A 13 32.561 19.246 26.892 1.00 0.00 H new ATOM 0 HG SER A 13 35.216 18.228 26.591 1.00 0.00 H new ATOM 184 N GLN A 14 32.373 20.323 23.596 1.00 0.00 N ATOM 185 CA GLN A 14 31.465 21.201 22.846 1.00 0.00 C ATOM 186 C GLN A 14 30.677 20.418 21.777 1.00 0.00 C ATOM 187 O GLN A 14 29.482 20.656 21.626 1.00 0.00 O ATOM 188 CB GLN A 14 32.229 22.392 22.241 1.00 0.00 C ATOM 189 CG GLN A 14 31.401 23.689 22.236 1.00 0.00 C ATOM 190 CD GLN A 14 32.100 24.813 21.466 1.00 0.00 C ATOM 191 OE1 GLN A 14 33.304 25.021 21.549 1.00 0.00 O ATOM 192 NE2 GLN A 14 31.380 25.563 20.661 1.00 0.00 N ATOM 0 H GLN A 14 33.351 20.605 23.530 1.00 0.00 H new ATOM 0 HA GLN A 14 30.732 21.604 23.545 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.147 22.554 22.806 1.00 0.00 H new ATOM 0 HB3 GLN A 14 32.522 22.149 21.220 1.00 0.00 H new ATOM 0 HG2 GLN A 14 30.426 23.495 21.789 1.00 0.00 H new ATOM 0 HG3 GLN A 14 31.223 24.009 23.263 1.00 0.00 H new ATOM 0 HE21 GLN A 14 30.376 25.405 20.579 1.00 0.00 H new ATOM 0 HE22 GLN A 14 31.826 26.303 20.119 1.00 0.00 H new ATOM 201 N GLU A 15 31.332 19.519 21.033 1.00 0.00 N ATOM 202 CA GLU A 15 30.702 18.659 20.022 1.00 0.00 C ATOM 203 C GLU A 15 29.712 17.713 20.710 1.00 0.00 C ATOM 204 O GLU A 15 28.558 17.627 20.286 1.00 0.00 O ATOM 205 CB GLU A 15 31.732 17.866 19.193 1.00 0.00 C ATOM 206 CG GLU A 15 32.230 18.692 17.996 1.00 0.00 C ATOM 207 CD GLU A 15 33.078 17.912 16.975 1.00 0.00 C ATOM 208 OE1 GLU A 15 33.065 16.658 16.962 1.00 0.00 O ATOM 209 OE2 GLU A 15 33.684 18.606 16.126 1.00 0.00 O ATOM 0 H GLU A 15 32.337 19.365 21.118 1.00 0.00 H new ATOM 0 HA GLU A 15 30.172 19.301 19.318 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.576 17.589 19.824 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.282 16.939 18.838 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.367 19.115 17.481 1.00 0.00 H new ATOM 0 HG3 GLU A 15 32.819 19.529 18.371 1.00 0.00 H new ATOM 216 N LEU A 16 30.136 17.058 21.794 1.00 0.00 N ATOM 217 CA LEU A 16 29.273 16.171 22.583 1.00 0.00 C ATOM 218 C LEU A 16 28.063 16.943 23.150 1.00 0.00 C ATOM 219 O LEU A 16 26.948 16.435 23.101 1.00 0.00 O ATOM 220 CB LEU A 16 30.096 15.474 23.678 1.00 0.00 C ATOM 221 CG LEU A 16 30.082 13.942 23.525 1.00 0.00 C ATOM 222 CD1 LEU A 16 31.169 13.302 24.389 1.00 0.00 C ATOM 223 CD2 LEU A 16 28.729 13.348 23.926 1.00 0.00 C ATOM 0 H LEU A 16 31.089 17.127 22.151 1.00 0.00 H new ATOM 0 HA LEU A 16 28.868 15.394 21.935 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.125 15.832 23.641 1.00 0.00 H new ATOM 0 HB3 LEU A 16 29.699 15.744 24.657 1.00 0.00 H new ATOM 0 HG LEU A 16 30.268 13.728 22.473 1.00 0.00 H new ATOM 0 HD11 LEU A 16 31.141 12.219 24.266 1.00 0.00 H new ATOM 0 HD12 LEU A 16 32.145 13.677 24.082 1.00 0.00 H new ATOM 0 HD13 LEU A 16 30.996 13.553 25.436 1.00 0.00 H new ATOM 0 HD21 LEU A 16 28.757 12.265 23.805 1.00 0.00 H new ATOM 0 HD22 LEU A 16 28.519 13.591 24.968 1.00 0.00 H new ATOM 0 HD23 LEU A 16 27.947 13.764 23.291 1.00 0.00 H new ATOM 235 N HIS A 17 28.235 18.195 23.588 1.00 0.00 N ATOM 236 CA HIS A 17 27.141 19.038 24.084 1.00 0.00 C ATOM 237 C HIS A 17 26.131 19.333 22.957 1.00 0.00 C ATOM 238 O HIS A 17 24.942 19.155 23.189 1.00 0.00 O ATOM 239 CB HIS A 17 27.667 20.313 24.740 1.00 0.00 C ATOM 240 CG HIS A 17 28.441 20.071 26.017 1.00 0.00 C ATOM 241 ND1 HIS A 17 28.210 19.077 26.945 1.00 0.00 N ATOM 242 CD2 HIS A 17 29.505 20.810 26.459 1.00 0.00 C ATOM 243 CE1 HIS A 17 29.127 19.213 27.919 1.00 0.00 C ATOM 244 NE2 HIS A 17 29.934 20.257 27.670 1.00 0.00 N ATOM 0 H HIS A 17 29.145 18.656 23.608 1.00 0.00 H new ATOM 0 HA HIS A 17 26.612 18.488 24.862 1.00 0.00 H new ATOM 0 HB2 HIS A 17 28.309 20.836 24.031 1.00 0.00 H new ATOM 0 HB3 HIS A 17 26.826 20.972 24.956 1.00 0.00 H new ATOM 0 HD1 HIS A 17 27.478 18.368 26.901 1.00 0.00 H new ATOM 0 HD2 HIS A 17 29.936 21.666 25.962 1.00 0.00 H new ATOM 0 HE1 HIS A 17 29.204 18.570 28.784 1.00 0.00 H new ATOM 252 N LYS A 18 26.572 19.745 21.754 1.00 0.00 N ATOM 253 CA LYS A 18 25.635 19.979 20.630 1.00 0.00 C ATOM 254 C LYS A 18 24.918 18.678 20.218 1.00 0.00 C ATOM 255 O LYS A 18 23.815 18.733 19.675 1.00 0.00 O ATOM 256 CB LYS A 18 26.201 20.841 19.509 1.00 0.00 C ATOM 257 CG LYS A 18 27.524 20.428 18.828 1.00 0.00 C ATOM 258 CD LYS A 18 28.083 21.565 17.940 1.00 0.00 C ATOM 259 CE LYS A 18 29.527 21.303 17.491 1.00 0.00 C ATOM 260 NZ LYS A 18 30.006 22.317 16.514 1.00 0.00 N ATOM 0 H LYS A 18 27.552 19.921 21.533 1.00 0.00 H new ATOM 0 HA LYS A 18 24.836 20.625 20.993 1.00 0.00 H new ATOM 0 HB2 LYS A 18 25.440 20.907 18.732 1.00 0.00 H new ATOM 0 HB3 LYS A 18 26.338 21.846 19.907 1.00 0.00 H new ATOM 0 HG2 LYS A 18 28.259 20.164 19.588 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.360 19.538 18.221 1.00 0.00 H new ATOM 0 HD2 LYS A 18 27.448 21.681 17.062 1.00 0.00 H new ATOM 0 HD3 LYS A 18 28.042 22.505 18.490 1.00 0.00 H new ATOM 0 HE2 LYS A 18 30.182 21.303 18.362 1.00 0.00 H new ATOM 0 HE3 LYS A 18 29.592 20.311 17.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.985 22.099 16.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 29.398 22.300 15.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.970 23.261 16.948 1.00 0.00 H new ATOM 274 N LEU A 19 25.496 17.502 20.525 1.00 0.00 N ATOM 275 CA LEU A 19 24.901 16.180 20.256 1.00 0.00 C ATOM 276 C LEU A 19 23.850 15.895 21.359 1.00 0.00 C ATOM 277 O LEU A 19 22.766 15.416 21.057 1.00 0.00 O ATOM 278 CB LEU A 19 25.994 15.095 20.219 1.00 0.00 C ATOM 279 CG LEU A 19 25.494 13.716 19.745 1.00 0.00 C ATOM 280 CD1 LEU A 19 25.265 13.680 18.232 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.516 12.634 20.099 1.00 0.00 C ATOM 0 H LEU A 19 26.409 17.443 20.976 1.00 0.00 H new ATOM 0 HA LEU A 19 24.414 16.171 19.281 1.00 0.00 H new ATOM 0 HB2 LEU A 19 26.797 15.425 19.560 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.422 14.992 21.216 1.00 0.00 H new ATOM 0 HG LEU A 19 24.546 13.532 20.251 1.00 0.00 H new ATOM 0 HD11 LEU A 19 24.913 12.690 17.941 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.518 14.425 17.959 1.00 0.00 H new ATOM 0 HD13 LEU A 19 26.201 13.899 17.717 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.152 11.664 19.759 1.00 0.00 H new ATOM 0 HD22 LEU A 19 27.465 12.856 19.611 1.00 0.00 H new ATOM 0 HD23 LEU A 19 26.660 12.609 21.179 1.00 0.00 H new ATOM 293 N GLN A 20 24.148 16.222 22.622 1.00 0.00 N ATOM 294 CA GLN A 20 23.251 16.076 23.775 1.00 0.00 C ATOM 295 C GLN A 20 22.007 16.972 23.624 1.00 0.00 C ATOM 296 O GLN A 20 20.898 16.528 23.914 1.00 0.00 O ATOM 297 CB GLN A 20 23.953 16.435 25.096 1.00 0.00 C ATOM 298 CG GLN A 20 24.976 15.403 25.588 1.00 0.00 C ATOM 299 CD GLN A 20 25.673 15.850 26.878 1.00 0.00 C ATOM 300 OE1 GLN A 20 26.246 16.927 26.987 1.00 0.00 O ATOM 301 NE2 GLN A 20 25.653 15.046 27.921 1.00 0.00 N ATOM 0 H GLN A 20 25.055 16.611 22.879 1.00 0.00 H new ATOM 0 HA GLN A 20 22.953 15.028 23.803 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.457 17.394 24.973 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.195 16.570 25.868 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.475 14.450 25.759 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.723 15.236 24.812 1.00 0.00 H new ATOM 0 HE21 GLN A 20 25.183 14.143 27.860 1.00 0.00 H new ATOM 0 HE22 GLN A 20 26.107 15.327 28.790 1.00 0.00 H new ATOM 310 N THR A 21 22.169 18.213 23.148 1.00 0.00 N ATOM 311 CA THR A 21 21.051 19.141 22.903 1.00 0.00 C ATOM 312 C THR A 21 20.356 18.914 21.549 1.00 0.00 C ATOM 313 O THR A 21 19.304 19.512 21.329 1.00 0.00 O ATOM 314 CB THR A 21 21.461 20.616 23.001 1.00 0.00 C ATOM 315 OG1 THR A 21 22.543 20.916 22.152 1.00 0.00 O ATOM 316 CG2 THR A 21 21.855 21.011 24.425 1.00 0.00 C ATOM 0 H THR A 21 23.082 18.606 22.920 1.00 0.00 H new ATOM 0 HA THR A 21 20.345 18.915 23.702 1.00 0.00 H new ATOM 0 HB THR A 21 20.582 21.184 22.695 1.00 0.00 H new ATOM 0 HG1 THR A 21 23.361 20.511 22.509 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.138 22.064 24.446 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.010 20.849 25.094 1.00 0.00 H new ATOM 0 HG23 THR A 21 22.698 20.402 24.751 1.00 0.00 H new ATOM 324 N TYR A 22 20.852 18.032 20.670 1.00 0.00 N ATOM 325 CA TYR A 22 20.229 17.719 19.372 1.00 0.00 C ATOM 326 C TYR A 22 18.705 17.461 19.459 1.00 0.00 C ATOM 327 O TYR A 22 17.974 18.105 18.708 1.00 0.00 O ATOM 328 CB TYR A 22 21.021 16.618 18.646 1.00 0.00 C ATOM 329 CG TYR A 22 20.608 16.372 17.204 1.00 0.00 C ATOM 330 CD1 TYR A 22 20.747 17.402 16.253 1.00 0.00 C ATOM 331 CD2 TYR A 22 20.101 15.115 16.800 1.00 0.00 C ATOM 332 CE1 TYR A 22 20.351 17.204 14.919 1.00 0.00 C ATOM 333 CE2 TYR A 22 19.721 14.904 15.460 1.00 0.00 C ATOM 334 CZ TYR A 22 19.828 15.955 14.521 1.00 0.00 C ATOM 335 OH TYR A 22 19.411 15.774 13.241 1.00 0.00 O ATOM 0 H TYR A 22 21.710 17.507 20.841 1.00 0.00 H new ATOM 0 HA TYR A 22 20.291 18.613 18.751 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.079 16.880 18.665 1.00 0.00 H new ATOM 0 HB3 TYR A 22 20.913 15.687 19.203 1.00 0.00 H new ATOM 0 HD1 TYR A 22 21.162 18.353 16.552 1.00 0.00 H new ATOM 0 HD2 TYR A 22 20.005 14.316 17.520 1.00 0.00 H new ATOM 0 HE1 TYR A 22 20.447 18.005 14.201 1.00 0.00 H new ATOM 0 HE2 TYR A 22 19.348 13.939 15.150 1.00 0.00 H new ATOM 0 HH TYR A 22 19.080 14.858 13.131 1.00 0.00 H new ATOM 345 N PRO A 23 18.169 16.648 20.404 1.00 0.00 N ATOM 346 CA PRO A 23 16.717 16.416 20.568 1.00 0.00 C ATOM 347 C PRO A 23 15.889 17.652 21.012 1.00 0.00 C ATOM 348 O PRO A 23 14.679 17.531 21.228 1.00 0.00 O ATOM 349 CB PRO A 23 16.601 15.309 21.628 1.00 0.00 C ATOM 350 CG PRO A 23 17.968 14.629 21.633 1.00 0.00 C ATOM 351 CD PRO A 23 18.893 15.806 21.353 1.00 0.00 C ATOM 0 HA PRO A 23 16.298 16.154 19.596 1.00 0.00 H new ATOM 0 HB2 PRO A 23 16.361 15.723 22.608 1.00 0.00 H new ATOM 0 HB3 PRO A 23 15.809 14.603 21.378 1.00 0.00 H new ATOM 0 HG2 PRO A 23 18.186 14.154 22.589 1.00 0.00 H new ATOM 0 HG3 PRO A 23 18.045 13.856 20.868 1.00 0.00 H new ATOM 0 HD2 PRO A 23 19.122 16.352 22.268 1.00 0.00 H new ATOM 0 HD3 PRO A 23 19.842 15.470 20.936 1.00 0.00 H new ATOM 359 N ARG A 24 16.514 18.824 21.212 1.00 0.00 N ATOM 360 CA ARG A 24 15.883 20.069 21.686 1.00 0.00 C ATOM 361 C ARG A 24 16.217 21.288 20.812 1.00 0.00 C ATOM 362 O ARG A 24 15.304 22.061 20.527 1.00 0.00 O ATOM 363 CB ARG A 24 16.267 20.286 23.164 1.00 0.00 C ATOM 364 CG ARG A 24 15.704 21.566 23.803 1.00 0.00 C ATOM 365 CD ARG A 24 14.176 21.577 23.973 1.00 0.00 C ATOM 366 NE ARG A 24 13.736 20.804 25.153 1.00 0.00 N ATOM 367 CZ ARG A 24 12.950 19.745 25.190 1.00 0.00 C ATOM 368 NH1 ARG A 24 12.596 19.092 24.116 1.00 0.00 N ATOM 369 NH2 ARG A 24 12.513 19.305 26.336 1.00 0.00 N ATOM 0 H ARG A 24 17.513 18.936 21.041 1.00 0.00 H new ATOM 0 HA ARG A 24 14.801 19.961 21.604 1.00 0.00 H new ATOM 0 HB2 ARG A 24 15.923 19.428 23.742 1.00 0.00 H new ATOM 0 HB3 ARG A 24 17.354 20.308 23.241 1.00 0.00 H new ATOM 0 HG2 ARG A 24 16.166 21.702 24.781 1.00 0.00 H new ATOM 0 HG3 ARG A 24 15.995 22.420 23.191 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.831 22.607 24.067 1.00 0.00 H new ATOM 0 HD3 ARG A 24 13.710 21.165 23.078 1.00 0.00 H new ATOM 0 HE ARG A 24 14.085 21.131 26.054 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.929 19.396 23.201 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.986 18.278 24.192 1.00 0.00 H new ATOM 0 HH21 ARG A 24 12.779 19.779 27.199 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.905 18.487 26.370 1.00 0.00 H new ATOM 383 N THR A 25 17.488 21.466 20.430 1.00 0.00 N ATOM 384 CA THR A 25 18.099 22.519 19.584 1.00 0.00 C ATOM 385 C THR A 25 19.628 22.518 19.736 1.00 0.00 C ATOM 386 O THR A 25 20.169 22.972 20.739 1.00 0.00 O ATOM 387 CB THR A 25 17.491 23.929 19.771 1.00 0.00 C ATOM 388 OG1 THR A 25 18.118 24.829 18.883 1.00 0.00 O ATOM 389 CG2 THR A 25 17.586 24.544 21.170 1.00 0.00 C ATOM 0 H THR A 25 18.200 20.804 20.737 1.00 0.00 H new ATOM 0 HA THR A 25 17.852 22.258 18.555 1.00 0.00 H new ATOM 0 HB THR A 25 16.429 23.778 19.578 1.00 0.00 H new ATOM 0 HG1 THR A 25 17.548 25.617 18.759 1.00 0.00 H new ATOM 0 HG21 THR A 25 17.123 25.531 21.166 1.00 0.00 H new ATOM 0 HG22 THR A 25 17.069 23.904 21.885 1.00 0.00 H new ATOM 0 HG23 THR A 25 18.634 24.635 21.457 1.00 0.00 H new ATOM 397 N ASN A 26 20.349 21.968 18.755 1.00 0.00 N ATOM 398 CA ASN A 26 21.824 21.925 18.729 1.00 0.00 C ATOM 399 C ASN A 26 22.494 23.290 18.445 1.00 0.00 C ATOM 400 O ASN A 26 23.604 23.541 18.910 1.00 0.00 O ATOM 401 CB ASN A 26 22.280 20.880 17.693 1.00 0.00 C ATOM 402 CG ASN A 26 21.828 21.134 16.257 1.00 0.00 C ATOM 403 OD1 ASN A 26 20.766 21.678 15.996 1.00 0.00 O ATOM 404 ND2 ASN A 26 22.597 20.733 15.272 1.00 0.00 N ATOM 0 H ASN A 26 19.921 21.530 17.939 1.00 0.00 H new ATOM 0 HA ASN A 26 22.147 21.646 19.732 1.00 0.00 H new ATOM 0 HB2 ASN A 26 23.369 20.830 17.709 1.00 0.00 H new ATOM 0 HB3 ASN A 26 21.912 19.902 18.003 1.00 0.00 H new ATOM 0 HD21 ASN A 26 22.305 20.877 14.306 1.00 0.00 H new ATOM 0 HD22 ASN A 26 23.487 20.277 15.473 1.00 0.00 H new ATOM 411 N THR A 27 21.820 24.192 17.722 1.00 0.00 N ATOM 412 CA THR A 27 22.340 25.514 17.316 1.00 0.00 C ATOM 413 C THR A 27 21.664 26.726 17.986 1.00 0.00 C ATOM 414 O THR A 27 22.107 27.847 17.745 1.00 0.00 O ATOM 415 CB THR A 27 22.206 25.691 15.793 1.00 0.00 C ATOM 416 OG1 THR A 27 20.876 25.450 15.389 1.00 0.00 O ATOM 417 CG2 THR A 27 23.104 24.747 14.988 1.00 0.00 C ATOM 0 H THR A 27 20.870 24.023 17.391 1.00 0.00 H new ATOM 0 HA THR A 27 23.378 25.506 17.647 1.00 0.00 H new ATOM 0 HB THR A 27 22.512 26.717 15.591 1.00 0.00 H new ATOM 0 HG1 THR A 27 20.802 25.567 14.419 1.00 0.00 H new ATOM 0 HG21 THR A 27 22.958 24.926 13.923 1.00 0.00 H new ATOM 0 HG22 THR A 27 24.147 24.928 15.247 1.00 0.00 H new ATOM 0 HG23 THR A 27 22.847 23.714 15.220 1.00 0.00 H new ATOM 425 N GLY A 28 20.644 26.537 18.826 1.00 0.00 N ATOM 426 CA GLY A 28 19.899 27.632 19.453 1.00 0.00 C ATOM 427 C GLY A 28 20.274 28.162 20.851 1.00 0.00 C ATOM 428 O GLY A 28 20.509 29.368 20.985 1.00 0.00 O ATOM 0 H GLY A 28 20.309 25.611 19.093 1.00 0.00 H new ATOM 0 HA2 GLY A 28 19.946 28.480 18.769 1.00 0.00 H new ATOM 0 HA3 GLY A 28 18.856 27.319 19.502 1.00 0.00 H new ATOM 432 N SER A 29 20.295 27.314 21.891 1.00 0.00 N ATOM 433 CA SER A 29 20.584 27.740 23.283 1.00 0.00 C ATOM 434 C SER A 29 21.561 26.860 24.058 1.00 0.00 C ATOM 435 O SER A 29 21.807 25.725 23.669 1.00 0.00 O ATOM 436 CB SER A 29 19.256 27.776 24.068 1.00 0.00 C ATOM 437 OG SER A 29 18.313 28.634 23.463 1.00 0.00 O ATOM 0 H SER A 29 20.114 26.315 21.799 1.00 0.00 H new ATOM 0 HA SER A 29 21.065 28.714 23.192 1.00 0.00 H new ATOM 0 HB2 SER A 29 18.843 26.769 24.131 1.00 0.00 H new ATOM 0 HB3 SER A 29 19.446 28.107 25.089 1.00 0.00 H new ATOM 0 HG SER A 29 17.484 28.630 23.986 1.00 0.00 H new ATOM 443 N GLY A 30 22.065 27.373 25.191 1.00 0.00 N ATOM 444 CA GLY A 30 22.985 26.658 26.086 1.00 0.00 C ATOM 445 C GLY A 30 24.454 26.819 25.687 1.00 0.00 C ATOM 446 O GLY A 30 25.027 25.931 25.064 1.00 0.00 O ATOM 0 H GLY A 30 21.840 28.313 25.516 1.00 0.00 H new ATOM 0 HA2 GLY A 30 22.849 27.022 27.104 1.00 0.00 H new ATOM 0 HA3 GLY A 30 22.729 25.598 26.090 1.00 0.00 H new ATOM 450 N THR A 31 25.064 27.956 26.030 1.00 0.00 N ATOM 451 CA THR A 31 26.463 28.269 25.680 1.00 0.00 C ATOM 452 C THR A 31 27.355 28.335 26.933 1.00 0.00 C ATOM 453 O THR A 31 27.159 29.228 27.754 1.00 0.00 O ATOM 454 CB THR A 31 26.540 29.519 24.785 1.00 0.00 C ATOM 455 OG1 THR A 31 27.821 29.618 24.197 1.00 0.00 O ATOM 456 CG2 THR A 31 26.224 30.869 25.433 1.00 0.00 C ATOM 0 H THR A 31 24.603 28.694 26.562 1.00 0.00 H new ATOM 0 HA THR A 31 26.868 27.452 25.083 1.00 0.00 H new ATOM 0 HB THR A 31 25.742 29.347 24.063 1.00 0.00 H new ATOM 0 HG1 THR A 31 27.859 30.415 23.628 1.00 0.00 H new ATOM 0 HG21 THR A 31 26.317 31.660 24.689 1.00 0.00 H new ATOM 0 HG22 THR A 31 25.207 30.856 25.824 1.00 0.00 H new ATOM 0 HG23 THR A 31 26.923 31.054 26.248 1.00 0.00 H new ATOM 464 N PRO A 32 28.316 27.402 27.140 1.00 0.00 N ATOM 465 CA PRO A 32 29.188 27.366 28.329 1.00 0.00 C ATOM 466 C PRO A 32 29.933 28.674 28.679 1.00 0.00 C ATOM 467 O PRO A 32 30.352 28.891 29.811 1.00 0.00 O ATOM 468 CB PRO A 32 30.185 26.220 28.064 1.00 0.00 C ATOM 469 CG PRO A 32 29.433 25.286 27.120 1.00 0.00 C ATOM 470 CD PRO A 32 28.610 26.264 26.274 1.00 0.00 C ATOM 0 HA PRO A 32 28.560 27.217 29.207 1.00 0.00 H new ATOM 0 HB2 PRO A 32 31.105 26.589 27.611 1.00 0.00 H new ATOM 0 HB3 PRO A 32 30.465 25.713 28.987 1.00 0.00 H new ATOM 0 HG2 PRO A 32 30.113 24.693 26.509 1.00 0.00 H new ATOM 0 HG3 PRO A 32 28.799 24.585 27.662 1.00 0.00 H new ATOM 0 HD2 PRO A 32 29.167 26.580 25.392 1.00 0.00 H new ATOM 0 HD3 PRO A 32 27.691 25.796 25.921 1.00 0.00 H new HETATM 478 N NH2 A 33 30.168 29.548 27.717 1.00 0.00 N TER 481 NH2 A 33