USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 237 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= 1.01 K(o=2.2,f=0.27) USER MOD Set 1.2: A 31 THR OG1 : rot -58:sc= 1.18 USER MOD Set 2.1: A 2 SER OG : rot 180:sc= 0.908 USER MOD Set 2.2: A 6 THR OG1 : rot -161:sc= 1.31 USER MOD Single : A 1 CYS N :NH3+ -146:sc= 0.139 (180deg=0.00706) USER MOD Single : A 3 ASN : amide:sc= 0.598 K(o=0.6,f=-5.4!) USER MOD Single : A 5 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 59:sc= 1.25 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,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+ -162:sc= 1.32 (180deg=1.25) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 64:sc= 1.25 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.0166 USER MOD Single : A 27 THR OG1 : rot -73:sc= 1.25 USER MOD Single : A 29 SER OG : rot -3:sc= 0.482 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 16.702 21.153 14.722 1.00 0.00 N ATOM 2 CA CYS A 1 17.317 19.869 15.107 1.00 0.00 C ATOM 3 C CYS A 1 16.226 18.792 15.140 1.00 0.00 C ATOM 4 O CYS A 1 15.095 19.106 15.499 1.00 0.00 O ATOM 5 CB CYS A 1 18.053 19.992 16.450 1.00 0.00 C ATOM 6 SG CYS A 1 16.976 20.516 17.823 1.00 0.00 S ATOM 0 H1 CYS A 1 17.378 21.706 14.157 1.00 0.00 H new ATOM 0 H2 CYS A 1 15.846 20.973 14.160 1.00 0.00 H new ATOM 0 H3 CYS A 1 16.448 21.687 15.578 1.00 0.00 H new ATOM 0 HA CYS A 1 18.069 19.581 14.372 1.00 0.00 H new ATOM 0 HB2 CYS A 1 18.503 19.031 16.698 1.00 0.00 H new ATOM 0 HB3 CYS A 1 18.868 20.708 16.344 1.00 0.00 H new ATOM 11 N SER A 2 16.519 17.549 14.749 1.00 0.00 N ATOM 12 CA SER A 2 15.528 16.449 14.733 1.00 0.00 C ATOM 13 C SER A 2 14.920 16.071 16.097 1.00 0.00 C ATOM 14 O SER A 2 13.774 15.655 16.154 1.00 0.00 O ATOM 15 CB SER A 2 16.159 15.196 14.095 1.00 0.00 C ATOM 16 OG SER A 2 17.421 14.867 14.659 1.00 0.00 O ATOM 0 H SER A 2 17.447 17.268 14.433 1.00 0.00 H new ATOM 0 HA SER A 2 14.694 16.833 14.145 1.00 0.00 H new ATOM 0 HB2 SER A 2 15.481 14.351 14.216 1.00 0.00 H new ATOM 0 HB3 SER A 2 16.276 15.359 13.024 1.00 0.00 H new ATOM 0 HG SER A 2 17.776 14.065 14.221 1.00 0.00 H new ATOM 22 N ASN A 3 15.665 16.215 17.186 1.00 0.00 N ATOM 23 CA ASN A 3 15.206 15.950 18.572 1.00 0.00 C ATOM 24 C ASN A 3 16.116 16.697 19.575 1.00 0.00 C ATOM 25 O ASN A 3 17.129 17.287 19.188 1.00 0.00 O ATOM 26 CB ASN A 3 15.128 14.413 18.809 1.00 0.00 C ATOM 27 CG ASN A 3 16.427 13.683 18.537 1.00 0.00 C ATOM 28 OD1 ASN A 3 17.444 13.957 19.145 1.00 0.00 O ATOM 29 ND2 ASN A 3 16.440 12.712 17.652 1.00 0.00 N ATOM 0 H ASN A 3 16.635 16.528 17.144 1.00 0.00 H new ATOM 0 HA ASN A 3 14.199 16.337 18.730 1.00 0.00 H new ATOM 0 HB2 ASN A 3 14.829 14.229 19.841 1.00 0.00 H new ATOM 0 HB3 ASN A 3 14.348 13.996 18.172 1.00 0.00 H new ATOM 0 HD21 ASN A 3 17.300 12.192 17.478 1.00 0.00 H new ATOM 0 HD22 ASN A 3 15.590 12.478 17.139 1.00 0.00 H new ATOM 36 N LEU A 4 15.762 16.679 20.865 1.00 0.00 N ATOM 37 CA LEU A 4 16.552 17.357 21.908 1.00 0.00 C ATOM 38 C LEU A 4 17.989 16.805 21.993 1.00 0.00 C ATOM 39 O LEU A 4 18.926 17.595 22.077 1.00 0.00 O ATOM 40 CB LEU A 4 15.826 17.299 23.263 1.00 0.00 C ATOM 41 CG LEU A 4 14.612 18.247 23.347 1.00 0.00 C ATOM 42 CD1 LEU A 4 13.787 17.937 24.594 1.00 0.00 C ATOM 43 CD2 LEU A 4 15.032 19.720 23.419 1.00 0.00 C ATOM 0 H LEU A 4 14.932 16.202 21.216 1.00 0.00 H new ATOM 0 HA LEU A 4 16.645 18.406 21.628 1.00 0.00 H new ATOM 0 HB2 LEU A 4 15.493 16.277 23.445 1.00 0.00 H new ATOM 0 HB3 LEU A 4 16.530 17.551 24.056 1.00 0.00 H new ATOM 0 HG LEU A 4 14.029 18.087 22.440 1.00 0.00 H new ATOM 0 HD11 LEU A 4 12.933 18.613 24.642 1.00 0.00 H new ATOM 0 HD12 LEU A 4 13.433 16.907 24.549 1.00 0.00 H new ATOM 0 HD13 LEU A 4 14.405 18.070 25.482 1.00 0.00 H new ATOM 0 HD21 LEU A 4 14.144 20.349 23.477 1.00 0.00 H new ATOM 0 HD22 LEU A 4 15.648 19.880 24.304 1.00 0.00 H new ATOM 0 HD23 LEU A 4 15.603 19.980 22.528 1.00 0.00 H new ATOM 55 N SER A 5 18.165 15.486 21.856 1.00 0.00 N ATOM 56 CA SER A 5 19.483 14.839 21.857 1.00 0.00 C ATOM 57 C SER A 5 20.359 15.366 20.710 1.00 0.00 C ATOM 58 O SER A 5 21.505 15.736 20.970 1.00 0.00 O ATOM 59 CB SER A 5 19.358 13.313 21.777 1.00 0.00 C ATOM 60 OG SER A 5 18.421 12.858 22.736 1.00 0.00 O ATOM 0 H SER A 5 17.391 14.832 21.740 1.00 0.00 H new ATOM 0 HA SER A 5 19.966 15.089 22.801 1.00 0.00 H new ATOM 0 HB2 SER A 5 19.042 13.017 20.777 1.00 0.00 H new ATOM 0 HB3 SER A 5 20.328 12.850 21.955 1.00 0.00 H new ATOM 0 HG SER A 5 18.343 11.883 22.680 1.00 0.00 H new ATOM 66 N THR A 6 19.842 15.481 19.476 1.00 0.00 N ATOM 67 CA THR A 6 20.610 16.039 18.354 1.00 0.00 C ATOM 68 C THR A 6 20.862 17.541 18.548 1.00 0.00 C ATOM 69 O THR A 6 21.893 18.024 18.094 1.00 0.00 O ATOM 70 CB THR A 6 20.030 15.734 16.958 1.00 0.00 C ATOM 71 OG1 THR A 6 18.695 16.152 16.802 1.00 0.00 O ATOM 72 CG2 THR A 6 20.105 14.236 16.676 1.00 0.00 C ATOM 0 H THR A 6 18.894 15.194 19.231 1.00 0.00 H new ATOM 0 HA THR A 6 21.567 15.517 18.374 1.00 0.00 H new ATOM 0 HB THR A 6 20.637 16.299 16.251 1.00 0.00 H new ATOM 0 HG1 THR A 6 18.291 15.680 16.044 1.00 0.00 H new ATOM 0 HG21 THR A 6 19.693 14.031 15.688 1.00 0.00 H new ATOM 0 HG22 THR A 6 21.145 13.911 16.710 1.00 0.00 H new ATOM 0 HG23 THR A 6 19.531 13.695 17.428 1.00 0.00 H new ATOM 80 N CYS A 7 19.995 18.261 19.273 1.00 0.00 N ATOM 81 CA CYS A 7 20.217 19.692 19.558 1.00 0.00 C ATOM 82 C CYS A 7 21.420 19.810 20.513 1.00 0.00 C ATOM 83 O CYS A 7 22.311 20.631 20.280 1.00 0.00 O ATOM 84 CB CYS A 7 18.941 20.325 20.156 1.00 0.00 C ATOM 85 SG CYS A 7 18.174 21.564 19.095 1.00 0.00 S ATOM 0 H CYS A 7 19.137 17.882 19.673 1.00 0.00 H new ATOM 0 HA CYS A 7 20.437 20.237 18.640 1.00 0.00 H new ATOM 0 HB2 CYS A 7 18.217 19.536 20.359 1.00 0.00 H new ATOM 0 HB3 CYS A 7 19.189 20.784 21.113 1.00 0.00 H new ATOM 90 N VAL A 8 21.500 18.961 21.547 1.00 0.00 N ATOM 91 CA VAL A 8 22.633 18.918 22.499 1.00 0.00 C ATOM 92 C VAL A 8 23.870 18.463 21.727 1.00 0.00 C ATOM 93 O VAL A 8 24.919 19.079 21.882 1.00 0.00 O ATOM 94 CB VAL A 8 22.343 18.047 23.730 1.00 0.00 C ATOM 95 CG1 VAL A 8 23.566 17.960 24.651 1.00 0.00 C ATOM 96 CG2 VAL A 8 21.196 18.652 24.556 1.00 0.00 C ATOM 0 H VAL A 8 20.774 18.274 21.753 1.00 0.00 H new ATOM 0 HA VAL A 8 22.805 19.912 22.911 1.00 0.00 H new ATOM 0 HB VAL A 8 22.079 17.056 23.361 1.00 0.00 H new ATOM 0 HG11 VAL A 8 23.329 17.337 25.513 1.00 0.00 H new ATOM 0 HG12 VAL A 8 24.402 17.522 24.106 1.00 0.00 H new ATOM 0 HG13 VAL A 8 23.838 18.960 24.990 1.00 0.00 H new ATOM 0 HG21 VAL A 8 21.002 18.023 25.425 1.00 0.00 H new ATOM 0 HG22 VAL A 8 21.474 19.653 24.887 1.00 0.00 H new ATOM 0 HG23 VAL A 8 20.297 18.710 23.942 1.00 0.00 H new ATOM 106 N LEU A 9 23.752 17.481 20.825 1.00 0.00 N ATOM 107 CA LEU A 9 24.851 16.982 19.988 1.00 0.00 C ATOM 108 C LEU A 9 25.419 18.143 19.151 1.00 0.00 C ATOM 109 O LEU A 9 26.633 18.184 18.973 1.00 0.00 O ATOM 110 CB LEU A 9 24.330 15.835 19.077 1.00 0.00 C ATOM 111 CG LEU A 9 25.427 15.107 18.275 1.00 0.00 C ATOM 112 CD1 LEU A 9 26.256 14.171 19.161 1.00 0.00 C ATOM 113 CD2 LEU A 9 24.766 14.279 17.168 1.00 0.00 C ATOM 0 H LEU A 9 22.869 17.000 20.653 1.00 0.00 H new ATOM 0 HA LEU A 9 25.650 16.584 20.614 1.00 0.00 H new ATOM 0 HB2 LEU A 9 23.806 15.106 19.696 1.00 0.00 H new ATOM 0 HB3 LEU A 9 23.600 16.245 18.380 1.00 0.00 H new ATOM 0 HG LEU A 9 26.095 15.860 17.858 1.00 0.00 H new ATOM 0 HD11 LEU A 9 27.018 13.678 18.557 1.00 0.00 H new ATOM 0 HD12 LEU A 9 26.737 14.749 19.950 1.00 0.00 H new ATOM 0 HD13 LEU A 9 25.604 13.420 19.607 1.00 0.00 H new ATOM 0 HD21 LEU A 9 25.534 13.760 16.594 1.00 0.00 H new ATOM 0 HD22 LEU A 9 24.090 13.549 17.614 1.00 0.00 H new ATOM 0 HD23 LEU A 9 24.203 14.938 16.507 1.00 0.00 H new ATOM 125 N GLY A 10 24.582 19.085 18.713 1.00 0.00 N ATOM 126 CA GLY A 10 24.981 20.281 17.975 1.00 0.00 C ATOM 127 C GLY A 10 25.893 21.137 18.853 1.00 0.00 C ATOM 128 O GLY A 10 26.984 21.531 18.423 1.00 0.00 O ATOM 0 H GLY A 10 23.575 19.033 18.868 1.00 0.00 H new ATOM 0 HA2 GLY A 10 25.499 20.000 17.058 1.00 0.00 H new ATOM 0 HA3 GLY A 10 24.100 20.852 17.681 1.00 0.00 H new ATOM 132 N LYS A 11 25.501 21.395 20.118 1.00 0.00 N ATOM 133 CA LYS A 11 26.304 22.148 21.095 1.00 0.00 C ATOM 134 C LYS A 11 27.627 21.414 21.347 1.00 0.00 C ATOM 135 O LYS A 11 28.670 22.057 21.331 1.00 0.00 O ATOM 136 CB LYS A 11 25.537 22.388 22.422 1.00 0.00 C ATOM 137 CG LYS A 11 24.303 23.306 22.304 1.00 0.00 C ATOM 138 CD LYS A 11 23.714 23.609 23.697 1.00 0.00 C ATOM 139 CE LYS A 11 22.482 24.532 23.644 1.00 0.00 C ATOM 140 NZ LYS A 11 21.941 24.827 25.006 1.00 0.00 N ATOM 0 H LYS A 11 24.605 21.081 20.491 1.00 0.00 H new ATOM 0 HA LYS A 11 26.513 23.132 20.676 1.00 0.00 H new ATOM 0 HB2 LYS A 11 25.218 21.424 22.819 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.225 22.820 23.149 1.00 0.00 H new ATOM 0 HG2 LYS A 11 24.582 24.237 21.811 1.00 0.00 H new ATOM 0 HG3 LYS A 11 23.547 22.829 21.680 1.00 0.00 H new ATOM 0 HD2 LYS A 11 23.438 22.672 24.180 1.00 0.00 H new ATOM 0 HD3 LYS A 11 24.482 24.073 24.317 1.00 0.00 H new ATOM 0 HE2 LYS A 11 22.751 25.466 23.151 1.00 0.00 H new ATOM 0 HE3 LYS A 11 21.705 24.064 23.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 21.113 25.451 24.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 21.660 23.939 25.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 22.673 25.297 25.576 1.00 0.00 H new ATOM 154 N LEU A 12 27.608 20.089 21.544 1.00 0.00 N ATOM 155 CA LEU A 12 28.816 19.269 21.741 1.00 0.00 C ATOM 156 C LEU A 12 29.739 19.353 20.504 1.00 0.00 C ATOM 157 O LEU A 12 30.949 19.482 20.665 1.00 0.00 O ATOM 158 CB LEU A 12 28.441 17.802 22.048 1.00 0.00 C ATOM 159 CG LEU A 12 27.652 17.574 23.355 1.00 0.00 C ATOM 160 CD1 LEU A 12 27.250 16.102 23.461 1.00 0.00 C ATOM 161 CD2 LEU A 12 28.456 17.936 24.605 1.00 0.00 C ATOM 0 H LEU A 12 26.744 19.548 21.572 1.00 0.00 H new ATOM 0 HA LEU A 12 29.359 19.664 22.599 1.00 0.00 H new ATOM 0 HB2 LEU A 12 27.852 17.415 21.217 1.00 0.00 H new ATOM 0 HB3 LEU A 12 29.357 17.213 22.090 1.00 0.00 H new ATOM 0 HG LEU A 12 26.779 18.226 23.310 1.00 0.00 H new ATOM 0 HD11 LEU A 12 26.693 15.943 24.384 1.00 0.00 H new ATOM 0 HD12 LEU A 12 26.625 15.833 22.609 1.00 0.00 H new ATOM 0 HD13 LEU A 12 28.145 15.480 23.465 1.00 0.00 H new ATOM 0 HD21 LEU A 12 27.850 17.755 25.493 1.00 0.00 H new ATOM 0 HD22 LEU A 12 29.356 17.323 24.649 1.00 0.00 H new ATOM 0 HD23 LEU A 12 28.736 18.989 24.565 1.00 0.00 H new ATOM 173 N SER A 13 29.174 19.320 19.296 1.00 0.00 N ATOM 174 CA SER A 13 29.915 19.437 18.023 1.00 0.00 C ATOM 175 C SER A 13 30.587 20.807 17.970 1.00 0.00 C ATOM 176 O SER A 13 31.747 20.885 17.592 1.00 0.00 O ATOM 177 CB SER A 13 28.996 19.247 16.805 1.00 0.00 C ATOM 178 OG SER A 13 28.294 18.013 16.855 1.00 0.00 O ATOM 0 H SER A 13 28.169 19.209 19.164 1.00 0.00 H new ATOM 0 HA SER A 13 30.665 18.647 17.984 1.00 0.00 H new ATOM 0 HB2 SER A 13 28.282 20.069 16.758 1.00 0.00 H new ATOM 0 HB3 SER A 13 29.590 19.289 15.892 1.00 0.00 H new ATOM 0 HG SER A 13 27.757 17.975 17.674 1.00 0.00 H new ATOM 184 N GLN A 14 29.902 21.879 18.393 1.00 0.00 N ATOM 185 CA GLN A 14 30.429 23.254 18.436 1.00 0.00 C ATOM 186 C GLN A 14 31.566 23.335 19.485 1.00 0.00 C ATOM 187 O GLN A 14 32.606 23.892 19.161 1.00 0.00 O ATOM 188 CB GLN A 14 29.284 24.238 18.730 1.00 0.00 C ATOM 189 CG GLN A 14 29.727 25.704 18.838 1.00 0.00 C ATOM 190 CD GLN A 14 30.197 26.320 17.522 1.00 0.00 C ATOM 191 OE1 GLN A 14 31.369 26.304 17.185 1.00 0.00 O ATOM 192 NE2 GLN A 14 29.316 26.920 16.748 1.00 0.00 N ATOM 0 H GLN A 14 28.939 21.814 18.724 1.00 0.00 H new ATOM 0 HA GLN A 14 30.853 23.532 17.471 1.00 0.00 H new ATOM 0 HB2 GLN A 14 28.536 24.153 17.942 1.00 0.00 H new ATOM 0 HB3 GLN A 14 28.800 23.947 19.662 1.00 0.00 H new ATOM 0 HG2 GLN A 14 28.896 26.294 19.225 1.00 0.00 H new ATOM 0 HG3 GLN A 14 30.535 25.774 19.567 1.00 0.00 H new ATOM 0 HE21 GLN A 14 28.332 26.942 17.017 1.00 0.00 H new ATOM 0 HE22 GLN A 14 29.618 27.363 15.880 1.00 0.00 H new ATOM 201 N GLU A 15 31.415 22.736 20.672 1.00 0.00 N ATOM 202 CA GLU A 15 32.479 22.733 21.696 1.00 0.00 C ATOM 203 C GLU A 15 33.724 22.011 21.122 1.00 0.00 C ATOM 204 O GLU A 15 34.845 22.513 21.276 1.00 0.00 O ATOM 205 CB GLU A 15 32.007 22.077 23.008 1.00 0.00 C ATOM 206 CG GLU A 15 30.945 22.873 23.788 1.00 0.00 C ATOM 207 CD GLU A 15 31.495 24.076 24.582 1.00 0.00 C ATOM 208 OE1 GLU A 15 31.731 25.145 23.972 1.00 0.00 O ATOM 209 OE2 GLU A 15 31.610 23.982 25.831 1.00 0.00 O ATOM 0 H GLU A 15 30.566 22.245 20.952 1.00 0.00 H new ATOM 0 HA GLU A 15 32.738 23.763 21.942 1.00 0.00 H new ATOM 0 HB2 GLU A 15 31.604 21.090 22.779 1.00 0.00 H new ATOM 0 HB3 GLU A 15 32.873 21.926 23.653 1.00 0.00 H new ATOM 0 HG2 GLU A 15 30.192 23.232 23.087 1.00 0.00 H new ATOM 0 HG3 GLU A 15 30.441 22.198 24.480 1.00 0.00 H new ATOM 216 N LEU A 16 33.547 20.895 20.384 1.00 0.00 N ATOM 217 CA LEU A 16 34.641 20.170 19.734 1.00 0.00 C ATOM 218 C LEU A 16 35.254 21.048 18.633 1.00 0.00 C ATOM 219 O LEU A 16 36.473 21.088 18.502 1.00 0.00 O ATOM 220 CB LEU A 16 34.161 18.830 19.154 1.00 0.00 C ATOM 221 CG LEU A 16 33.899 17.716 20.187 1.00 0.00 C ATOM 222 CD1 LEU A 16 33.261 16.513 19.482 1.00 0.00 C ATOM 223 CD2 LEU A 16 35.189 17.227 20.861 1.00 0.00 C ATOM 0 H LEU A 16 32.631 20.475 20.226 1.00 0.00 H new ATOM 0 HA LEU A 16 35.401 19.946 20.483 1.00 0.00 H new ATOM 0 HB2 LEU A 16 33.243 19.005 18.593 1.00 0.00 H new ATOM 0 HB3 LEU A 16 34.906 18.474 18.443 1.00 0.00 H new ATOM 0 HG LEU A 16 33.243 18.136 20.950 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.074 15.723 20.209 1.00 0.00 H new ATOM 0 HD12 LEU A 16 32.319 16.816 19.025 1.00 0.00 H new ATOM 0 HD13 LEU A 16 33.936 16.144 18.710 1.00 0.00 H new ATOM 0 HD21 LEU A 16 34.950 16.443 21.579 1.00 0.00 H new ATOM 0 HD22 LEU A 16 35.867 16.832 20.105 1.00 0.00 H new ATOM 0 HD23 LEU A 16 35.667 18.059 21.378 1.00 0.00 H new ATOM 235 N HIS A 17 34.442 21.798 17.877 1.00 0.00 N ATOM 236 CA HIS A 17 34.912 22.711 16.830 1.00 0.00 C ATOM 237 C HIS A 17 35.779 23.820 17.453 1.00 0.00 C ATOM 238 O HIS A 17 36.820 24.179 16.899 1.00 0.00 O ATOM 239 CB HIS A 17 33.720 23.272 16.041 1.00 0.00 C ATOM 240 CG HIS A 17 34.095 23.661 14.636 1.00 0.00 C ATOM 241 ND1 HIS A 17 34.526 24.898 14.204 1.00 0.00 N ATOM 242 CD2 HIS A 17 34.066 22.828 13.550 1.00 0.00 C ATOM 243 CE1 HIS A 17 34.750 24.810 12.881 1.00 0.00 C ATOM 244 NE2 HIS A 17 34.474 23.572 12.440 1.00 0.00 N ATOM 0 H HIS A 17 33.427 21.787 17.978 1.00 0.00 H new ATOM 0 HA HIS A 17 35.537 22.168 16.121 1.00 0.00 H new ATOM 0 HB2 HIS A 17 32.925 22.526 16.009 1.00 0.00 H new ATOM 0 HB3 HIS A 17 33.320 24.142 16.562 1.00 0.00 H new ATOM 0 HD2 HIS A 17 33.780 21.787 13.551 1.00 0.00 H new ATOM 0 HE1 HIS A 17 35.102 25.621 12.261 1.00 0.00 H new ATOM 0 HE2 HIS A 17 34.548 23.239 11.479 1.00 0.00 H new ATOM 252 N LYS A 18 35.387 24.347 18.625 1.00 0.00 N ATOM 253 CA LYS A 18 36.157 25.371 19.370 1.00 0.00 C ATOM 254 C LYS A 18 37.510 24.758 19.749 1.00 0.00 C ATOM 255 O LYS A 18 38.540 25.369 19.477 1.00 0.00 O ATOM 256 CB LYS A 18 35.427 25.844 20.631 1.00 0.00 C ATOM 257 CG LYS A 18 34.153 26.680 20.411 1.00 0.00 C ATOM 258 CD LYS A 18 33.511 26.925 21.782 1.00 0.00 C ATOM 259 CE LYS A 18 32.126 27.575 21.718 1.00 0.00 C ATOM 260 NZ LYS A 18 31.570 27.714 23.086 1.00 0.00 N ATOM 0 H LYS A 18 34.521 24.076 19.090 1.00 0.00 H new ATOM 0 HA LYS A 18 36.284 26.247 18.734 1.00 0.00 H new ATOM 0 HB2 LYS A 18 35.162 24.967 21.222 1.00 0.00 H new ATOM 0 HB3 LYS A 18 36.123 26.433 21.228 1.00 0.00 H new ATOM 0 HG2 LYS A 18 34.396 27.627 19.928 1.00 0.00 H new ATOM 0 HG3 LYS A 18 33.460 26.155 19.753 1.00 0.00 H new ATOM 0 HD2 LYS A 18 33.430 25.974 22.308 1.00 0.00 H new ATOM 0 HD3 LYS A 18 34.172 27.560 22.372 1.00 0.00 H new ATOM 0 HE2 LYS A 18 32.196 28.554 21.243 1.00 0.00 H new ATOM 0 HE3 LYS A 18 31.459 26.970 21.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.542 27.862 23.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 31.766 26.850 23.630 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 32.011 28.528 23.559 1.00 0.00 H new ATOM 274 N LEU A 19 37.498 23.545 20.317 1.00 0.00 N ATOM 275 CA LEU A 19 38.691 22.778 20.706 1.00 0.00 C ATOM 276 C LEU A 19 39.622 22.597 19.482 1.00 0.00 C ATOM 277 O LEU A 19 40.789 22.956 19.561 1.00 0.00 O ATOM 278 CB LEU A 19 38.261 21.445 21.343 1.00 0.00 C ATOM 279 CG LEU A 19 39.414 20.632 21.960 1.00 0.00 C ATOM 280 CD1 LEU A 19 39.927 21.264 23.254 1.00 0.00 C ATOM 281 CD2 LEU A 19 38.926 19.218 22.281 1.00 0.00 C ATOM 0 H LEU A 19 36.629 23.053 20.526 1.00 0.00 H new ATOM 0 HA LEU A 19 39.265 23.320 21.458 1.00 0.00 H new ATOM 0 HB2 LEU A 19 37.521 21.649 22.117 1.00 0.00 H new ATOM 0 HB3 LEU A 19 37.769 20.836 20.585 1.00 0.00 H new ATOM 0 HG LEU A 19 40.226 20.613 21.233 1.00 0.00 H new ATOM 0 HD11 LEU A 19 40.740 20.660 23.657 1.00 0.00 H new ATOM 0 HD12 LEU A 19 40.291 22.271 23.048 1.00 0.00 H new ATOM 0 HD13 LEU A 19 39.117 21.313 23.981 1.00 0.00 H new ATOM 0 HD21 LEU A 19 39.742 18.642 22.718 1.00 0.00 H new ATOM 0 HD22 LEU A 19 38.099 19.270 22.989 1.00 0.00 H new ATOM 0 HD23 LEU A 19 38.589 18.733 21.365 1.00 0.00 H new ATOM 293 N GLN A 20 39.092 22.109 18.355 1.00 0.00 N ATOM 294 CA GLN A 20 39.822 21.921 17.089 1.00 0.00 C ATOM 295 C GLN A 20 40.470 23.243 16.647 1.00 0.00 C ATOM 296 O GLN A 20 41.593 23.258 16.161 1.00 0.00 O ATOM 297 CB GLN A 20 38.884 21.406 15.987 1.00 0.00 C ATOM 298 CG GLN A 20 38.537 19.914 16.096 1.00 0.00 C ATOM 299 CD GLN A 20 37.503 19.518 15.049 1.00 0.00 C ATOM 300 OE1 GLN A 20 36.337 19.314 15.336 1.00 0.00 O ATOM 301 NE2 GLN A 20 37.866 19.394 13.787 1.00 0.00 N ATOM 0 H GLN A 20 38.114 21.824 18.293 1.00 0.00 H new ATOM 0 HA GLN A 20 40.602 21.178 17.255 1.00 0.00 H new ATOM 0 HB2 GLN A 20 37.960 21.984 16.013 1.00 0.00 H new ATOM 0 HB3 GLN A 20 39.347 21.589 15.017 1.00 0.00 H new ATOM 0 HG2 GLN A 20 39.439 19.316 15.966 1.00 0.00 H new ATOM 0 HG3 GLN A 20 38.152 19.698 17.093 1.00 0.00 H new ATOM 0 HE21 GLN A 20 38.836 19.559 13.517 1.00 0.00 H new ATOM 0 HE22 GLN A 20 37.177 19.134 13.081 1.00 0.00 H new ATOM 310 N THR A 21 39.755 24.368 16.819 1.00 0.00 N ATOM 311 CA THR A 21 40.259 25.710 16.471 1.00 0.00 C ATOM 312 C THR A 21 41.386 26.112 17.430 1.00 0.00 C ATOM 313 O THR A 21 42.406 26.633 16.991 1.00 0.00 O ATOM 314 CB THR A 21 39.147 26.757 16.462 1.00 0.00 C ATOM 315 OG1 THR A 21 38.027 26.316 15.716 1.00 0.00 O ATOM 316 CG2 THR A 21 39.606 28.050 15.780 1.00 0.00 C ATOM 0 H THR A 21 38.810 24.374 17.204 1.00 0.00 H new ATOM 0 HA THR A 21 40.656 25.665 15.457 1.00 0.00 H new ATOM 0 HB THR A 21 38.891 26.923 17.508 1.00 0.00 H new ATOM 0 HG1 THR A 21 37.636 25.528 16.148 1.00 0.00 H new ATOM 0 HG21 THR A 21 38.792 28.775 15.790 1.00 0.00 H new ATOM 0 HG22 THR A 21 40.463 28.459 16.315 1.00 0.00 H new ATOM 0 HG23 THR A 21 39.890 27.837 14.749 1.00 0.00 H new ATOM 324 N TYR A 22 41.255 25.835 18.741 1.00 0.00 N ATOM 325 CA TYR A 22 42.296 26.123 19.739 1.00 0.00 C ATOM 326 C TYR A 22 43.612 25.374 19.441 1.00 0.00 C ATOM 327 O TYR A 22 44.685 25.910 19.754 1.00 0.00 O ATOM 328 CB TYR A 22 41.854 25.747 21.165 1.00 0.00 C ATOM 329 CG TYR A 22 40.610 26.398 21.758 1.00 0.00 C ATOM 330 CD1 TYR A 22 40.187 27.693 21.378 1.00 0.00 C ATOM 331 CD2 TYR A 22 39.890 25.708 22.765 1.00 0.00 C ATOM 332 CE1 TYR A 22 39.047 28.270 21.973 1.00 0.00 C ATOM 333 CE2 TYR A 22 38.753 26.287 23.361 1.00 0.00 C ATOM 334 CZ TYR A 22 38.329 27.567 22.960 1.00 0.00 C ATOM 335 OH TYR A 22 37.243 28.130 23.550 1.00 0.00 O ATOM 0 H TYR A 22 40.420 25.403 19.137 1.00 0.00 H new ATOM 0 HA TYR A 22 42.461 27.199 19.676 1.00 0.00 H new ATOM 0 HB2 TYR A 22 41.700 24.668 21.186 1.00 0.00 H new ATOM 0 HB3 TYR A 22 42.687 25.964 21.834 1.00 0.00 H new ATOM 0 HD1 TYR A 22 40.739 28.242 20.629 1.00 0.00 H new ATOM 0 HD2 TYR A 22 40.217 24.728 23.079 1.00 0.00 H new ATOM 0 HE1 TYR A 22 38.723 29.255 21.671 1.00 0.00 H new ATOM 0 HE2 TYR A 22 38.208 25.750 24.123 1.00 0.00 H new ATOM 0 HH TYR A 22 36.867 27.507 24.207 1.00 0.00 H new ATOM 345 N LEU A 23 43.561 24.224 18.753 1.00 0.00 N ATOM 346 CA LEU A 23 44.760 23.480 18.351 1.00 0.00 C ATOM 347 C LEU A 23 45.682 24.320 17.462 1.00 0.00 C ATOM 348 O LEU A 23 46.896 24.129 17.534 1.00 0.00 O ATOM 349 CB LEU A 23 44.419 22.164 17.627 1.00 0.00 C ATOM 350 CG LEU A 23 43.515 21.164 18.385 1.00 0.00 C ATOM 351 CD1 LEU A 23 43.326 19.898 17.548 1.00 0.00 C ATOM 352 CD2 LEU A 23 44.087 20.760 19.750 1.00 0.00 C ATOM 0 H LEU A 23 42.688 23.785 18.461 1.00 0.00 H new ATOM 0 HA LEU A 23 45.281 23.240 19.278 1.00 0.00 H new ATOM 0 HB2 LEU A 23 43.934 22.412 16.683 1.00 0.00 H new ATOM 0 HB3 LEU A 23 45.353 21.659 17.382 1.00 0.00 H new ATOM 0 HG LEU A 23 42.565 21.671 18.553 1.00 0.00 H new ATOM 0 HD11 LEU A 23 42.688 19.197 18.087 1.00 0.00 H new ATOM 0 HD12 LEU A 23 42.859 20.156 16.598 1.00 0.00 H new ATOM 0 HD13 LEU A 23 44.296 19.437 17.362 1.00 0.00 H new ATOM 0 HD21 LEU A 23 43.409 20.057 20.235 1.00 0.00 H new ATOM 0 HD22 LEU A 23 45.060 20.289 19.612 1.00 0.00 H new ATOM 0 HD23 LEU A 23 44.198 21.646 20.375 1.00 0.00 H new ATOM 364 N ALA A 24 45.131 25.228 16.631 1.00 0.00 N ATOM 365 CA ALA A 24 45.926 26.093 15.778 1.00 0.00 C ATOM 366 C ALA A 24 46.754 27.068 16.653 1.00 0.00 C ATOM 367 O ALA A 24 47.971 27.145 16.510 1.00 0.00 O ATOM 368 CB ALA A 24 44.979 26.852 14.826 1.00 0.00 C ATOM 0 H ALA A 24 44.125 25.371 16.543 1.00 0.00 H new ATOM 0 HA ALA A 24 46.625 25.507 15.182 1.00 0.00 H new ATOM 0 HB1 ALA A 24 45.562 27.507 14.178 1.00 0.00 H new ATOM 0 HB2 ALA A 24 44.426 26.137 14.217 1.00 0.00 H new ATOM 0 HB3 ALA A 24 44.279 27.449 15.410 1.00 0.00 H new ATOM 374 N THR A 25 46.105 27.739 17.589 1.00 0.00 N ATOM 375 CA THR A 25 46.749 28.660 18.551 1.00 0.00 C ATOM 376 C THR A 25 47.765 27.933 19.428 1.00 0.00 C ATOM 377 O THR A 25 48.848 28.453 19.710 1.00 0.00 O ATOM 378 CB THR A 25 45.703 29.329 19.469 1.00 0.00 C ATOM 379 OG1 THR A 25 44.502 29.614 18.791 1.00 0.00 O ATOM 380 CG2 THR A 25 46.233 30.628 20.065 1.00 0.00 C ATOM 0 H THR A 25 45.095 27.668 17.716 1.00 0.00 H new ATOM 0 HA THR A 25 47.259 29.420 17.959 1.00 0.00 H new ATOM 0 HB THR A 25 45.503 28.609 20.263 1.00 0.00 H new ATOM 0 HG1 THR A 25 43.869 30.035 19.410 1.00 0.00 H new ATOM 0 HG21 THR A 25 45.471 31.072 20.706 1.00 0.00 H new ATOM 0 HG22 THR A 25 47.126 30.420 20.654 1.00 0.00 H new ATOM 0 HG23 THR A 25 46.481 31.322 19.262 1.00 0.00 H new ATOM 388 N ASN A 26 47.452 26.692 19.835 1.00 0.00 N ATOM 389 CA ASN A 26 48.347 25.861 20.625 1.00 0.00 C ATOM 390 C ASN A 26 49.591 25.429 19.825 1.00 0.00 C ATOM 391 O ASN A 26 50.704 25.783 20.206 1.00 0.00 O ATOM 392 CB ASN A 26 47.556 24.695 21.262 1.00 0.00 C ATOM 393 CG ASN A 26 48.249 24.218 22.529 1.00 0.00 C ATOM 394 OD1 ASN A 26 49.367 23.731 22.498 1.00 0.00 O ATOM 395 ND2 ASN A 26 47.635 24.376 23.678 1.00 0.00 N ATOM 0 H ASN A 26 46.562 26.243 19.618 1.00 0.00 H new ATOM 0 HA ASN A 26 48.752 26.448 21.449 1.00 0.00 H new ATOM 0 HB2 ASN A 26 46.541 25.019 21.494 1.00 0.00 H new ATOM 0 HB3 ASN A 26 47.474 23.872 20.552 1.00 0.00 H new ATOM 0 HD21 ASN A 26 48.093 24.092 24.544 1.00 0.00 H new ATOM 0 HD22 ASN A 26 46.700 24.783 23.705 1.00 0.00 H new ATOM 402 N THR A 27 49.427 24.706 18.711 1.00 0.00 N ATOM 403 CA THR A 27 50.544 24.228 17.868 1.00 0.00 C ATOM 404 C THR A 27 51.400 25.358 17.293 1.00 0.00 C ATOM 405 O THR A 27 52.612 25.194 17.158 1.00 0.00 O ATOM 406 CB THR A 27 50.063 23.331 16.711 1.00 0.00 C ATOM 407 OG1 THR A 27 49.067 23.962 15.941 1.00 0.00 O ATOM 408 CG2 THR A 27 49.494 22.004 17.203 1.00 0.00 C ATOM 0 H THR A 27 48.509 24.431 18.361 1.00 0.00 H new ATOM 0 HA THR A 27 51.164 23.643 18.547 1.00 0.00 H new ATOM 0 HB THR A 27 50.949 23.146 16.104 1.00 0.00 H new ATOM 0 HG1 THR A 27 48.226 23.977 16.444 1.00 0.00 H new ATOM 0 HG21 THR A 27 49.169 21.409 16.350 1.00 0.00 H new ATOM 0 HG22 THR A 27 50.262 21.461 17.753 1.00 0.00 H new ATOM 0 HG23 THR A 27 48.644 22.193 17.858 1.00 0.00 H new ATOM 416 N GLY A 28 50.810 26.535 17.033 1.00 0.00 N ATOM 417 CA GLY A 28 51.515 27.705 16.495 1.00 0.00 C ATOM 418 C GLY A 28 52.148 28.621 17.551 1.00 0.00 C ATOM 419 O GLY A 28 52.957 29.480 17.208 1.00 0.00 O ATOM 0 H GLY A 28 49.816 26.701 17.193 1.00 0.00 H new ATOM 0 HA2 GLY A 28 52.297 27.360 15.819 1.00 0.00 H new ATOM 0 HA3 GLY A 28 50.815 28.291 15.900 1.00 0.00 H new ATOM 423 N SER A 29 51.794 28.491 18.833 1.00 0.00 N ATOM 424 CA SER A 29 52.343 29.331 19.923 1.00 0.00 C ATOM 425 C SER A 29 52.253 28.694 21.320 1.00 0.00 C ATOM 426 O SER A 29 53.245 28.688 22.050 1.00 0.00 O ATOM 427 CB SER A 29 51.652 30.703 19.974 1.00 0.00 C ATOM 428 OG SER A 29 51.749 31.420 18.753 1.00 0.00 O ATOM 0 H SER A 29 51.116 27.800 19.154 1.00 0.00 H new ATOM 0 HA SER A 29 53.399 29.437 19.676 1.00 0.00 H new ATOM 0 HB2 SER A 29 50.600 30.565 20.225 1.00 0.00 H new ATOM 0 HB3 SER A 29 52.095 31.297 20.774 1.00 0.00 H new ATOM 0 HG SER A 29 52.297 30.913 18.118 1.00 0.00 H new ATOM 434 N GLY A 30 51.081 28.194 21.726 1.00 0.00 N ATOM 435 CA GLY A 30 50.824 27.601 23.052 1.00 0.00 C ATOM 436 C GLY A 30 51.801 26.503 23.513 1.00 0.00 C ATOM 437 O GLY A 30 52.248 26.562 24.660 1.00 0.00 O ATOM 0 H GLY A 30 50.257 28.189 21.125 1.00 0.00 H new ATOM 0 HA2 GLY A 30 50.836 28.401 23.792 1.00 0.00 H new ATOM 0 HA3 GLY A 30 49.817 27.183 23.050 1.00 0.00 H new ATOM 441 N THR A 31 52.104 25.507 22.675 1.00 0.00 N ATOM 442 CA THR A 31 53.067 24.439 23.003 1.00 0.00 C ATOM 443 C THR A 31 54.527 24.899 22.830 1.00 0.00 C ATOM 444 O THR A 31 55.269 24.820 23.810 1.00 0.00 O ATOM 445 CB THR A 31 52.838 23.099 22.255 1.00 0.00 C ATOM 446 OG1 THR A 31 51.745 23.122 21.363 1.00 0.00 O ATOM 447 CG2 THR A 31 52.587 21.947 23.230 1.00 0.00 C ATOM 0 H THR A 31 51.690 25.414 21.747 1.00 0.00 H new ATOM 0 HA THR A 31 52.877 24.234 24.057 1.00 0.00 H new ATOM 0 HB THR A 31 53.758 22.951 21.689 1.00 0.00 H new ATOM 0 HG1 THR A 31 50.927 23.348 21.853 1.00 0.00 H new ATOM 0 HG21 THR A 31 52.431 21.025 22.671 1.00 0.00 H new ATOM 0 HG22 THR A 31 53.449 21.832 23.887 1.00 0.00 H new ATOM 0 HG23 THR A 31 51.702 22.163 23.828 1.00 0.00 H new ATOM 455 N PRO A 32 54.966 25.391 21.648 1.00 0.00 N ATOM 456 CA PRO A 32 56.349 25.838 21.409 1.00 0.00 C ATOM 457 C PRO A 32 56.850 27.019 22.258 1.00 0.00 C ATOM 458 O PRO A 32 58.053 27.264 22.285 1.00 0.00 O ATOM 459 CB PRO A 32 56.420 26.209 19.921 1.00 0.00 C ATOM 460 CG PRO A 32 55.239 25.477 19.295 1.00 0.00 C ATOM 461 CD PRO A 32 54.200 25.514 20.412 1.00 0.00 C ATOM 0 HA PRO A 32 57.006 25.020 21.705 1.00 0.00 H new ATOM 0 HB2 PRO A 32 56.343 27.286 19.775 1.00 0.00 H new ATOM 0 HB3 PRO A 32 57.364 25.894 19.477 1.00 0.00 H new ATOM 0 HG2 PRO A 32 54.884 25.976 18.393 1.00 0.00 H new ATOM 0 HG3 PRO A 32 55.497 24.456 19.014 1.00 0.00 H new ATOM 0 HD2 PRO A 32 53.632 26.444 20.391 1.00 0.00 H new ATOM 0 HD3 PRO A 32 53.483 24.700 20.310 1.00 0.00 H new HETATM 469 N NH2 A 33 55.984 27.776 22.928 1.00 0.00 N TER 472 NH2 A 33