USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 241 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 ASN : amide:sc= 0.904 K(o=2.1,f=-3) USER MOD Set 1.2: A 27 THR OG1 : rot -76:sc= 1.18 USER MOD Set 2.1: A 3 ASN : amide:sc= 1.03 X(o=2,f=1.8) USER MOD Set 2.2: A 5 SER OG : rot 180:sc= 0.389 USER MOD Set 2.3: A 6 THR OG1 : rot 180:sc= 0.577 USER MOD Single : A 1 CYS N :NH3+ 154:sc= 0.00175 (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 70:sc= 1.21 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 HIS : no HE2:sc= -0.362 K(o=-0.36,f=-2.6!) USER MOD Single : A 18 LYS NZ :NH3+ -120:sc= 0.865 (180deg=-0.65!) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 13:sc= 0.767 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 23:sc= 0.723 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 42.385 29.422 25.840 1.00 0.00 N ATOM 2 CA CYS A 1 43.032 28.105 25.687 1.00 0.00 C ATOM 3 C CYS A 1 44.403 28.141 26.356 1.00 0.00 C ATOM 4 O CYS A 1 45.180 29.036 26.046 1.00 0.00 O ATOM 5 CB CYS A 1 43.146 27.679 24.219 1.00 0.00 C ATOM 6 SG CYS A 1 44.187 26.215 23.903 1.00 0.00 S ATOM 0 H1 CYS A 1 41.706 29.567 25.066 1.00 0.00 H new ATOM 0 H2 CYS A 1 41.885 29.459 26.751 1.00 0.00 H new ATOM 0 H3 CYS A 1 43.108 30.169 25.811 1.00 0.00 H new ATOM 0 HA CYS A 1 42.406 27.357 26.174 1.00 0.00 H new ATOM 0 HB2 CYS A 1 42.144 27.480 23.838 1.00 0.00 H new ATOM 0 HB3 CYS A 1 43.544 28.516 23.646 1.00 0.00 H new ATOM 11 N SER A 2 44.714 27.176 27.228 1.00 0.00 N ATOM 12 CA SER A 2 45.995 27.111 27.967 1.00 0.00 C ATOM 13 C SER A 2 47.032 26.131 27.379 1.00 0.00 C ATOM 14 O SER A 2 48.190 26.507 27.210 1.00 0.00 O ATOM 15 CB SER A 2 45.728 26.764 29.440 1.00 0.00 C ATOM 16 OG SER A 2 44.701 27.581 29.932 1.00 0.00 O ATOM 0 H SER A 2 44.082 26.406 27.448 1.00 0.00 H new ATOM 0 HA SER A 2 46.440 28.101 27.872 1.00 0.00 H new ATOM 0 HB2 SER A 2 45.449 25.714 29.533 1.00 0.00 H new ATOM 0 HB3 SER A 2 46.634 26.906 30.029 1.00 0.00 H new ATOM 0 HG SER A 2 44.528 27.360 30.871 1.00 0.00 H new ATOM 22 N ASN A 3 46.647 24.886 27.061 1.00 0.00 N ATOM 23 CA ASN A 3 47.511 23.855 26.450 1.00 0.00 C ATOM 24 C ASN A 3 46.759 23.174 25.307 1.00 0.00 C ATOM 25 O ASN A 3 45.687 22.630 25.540 1.00 0.00 O ATOM 26 CB ASN A 3 47.947 22.823 27.506 1.00 0.00 C ATOM 27 CG ASN A 3 48.585 21.598 26.849 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.420 21.702 25.963 1.00 0.00 O ATOM 29 ND2 ASN A 3 48.126 20.415 27.179 1.00 0.00 N ATOM 0 H ASN A 3 45.696 24.555 27.226 1.00 0.00 H new ATOM 0 HA ASN A 3 48.409 24.328 26.052 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.657 23.281 28.195 1.00 0.00 H new ATOM 0 HB3 ASN A 3 47.084 22.515 28.096 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.466 19.583 26.696 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.429 20.326 27.918 1.00 0.00 H new ATOM 36 N LEU A 4 47.317 23.188 24.095 1.00 0.00 N ATOM 37 CA LEU A 4 46.741 22.643 22.861 1.00 0.00 C ATOM 38 C LEU A 4 46.117 21.236 22.996 1.00 0.00 C ATOM 39 O LEU A 4 44.927 21.107 22.691 1.00 0.00 O ATOM 40 CB LEU A 4 47.804 22.680 21.742 1.00 0.00 C ATOM 41 CG LEU A 4 48.228 24.099 21.324 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.357 24.021 20.301 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.080 24.908 20.702 1.00 0.00 C ATOM 0 H LEU A 4 48.235 23.603 23.938 1.00 0.00 H new ATOM 0 HA LEU A 4 45.897 23.285 22.607 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.686 22.132 22.075 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.415 22.157 20.869 1.00 0.00 H new ATOM 0 HG LEU A 4 48.548 24.605 22.235 1.00 0.00 H new ATOM 0 HD11 LEU A 4 49.653 25.028 20.009 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.211 23.505 20.740 1.00 0.00 H new ATOM 0 HD13 LEU A 4 49.015 23.474 19.422 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.440 25.899 20.428 1.00 0.00 H new ATOM 0 HD22 LEU A 4 46.714 24.396 19.812 1.00 0.00 H new ATOM 0 HD23 LEU A 4 46.269 25.004 21.424 1.00 0.00 H new ATOM 55 N SER A 5 46.846 20.203 23.464 1.00 0.00 N ATOM 56 CA SER A 5 46.267 18.850 23.626 1.00 0.00 C ATOM 57 C SER A 5 45.047 18.855 24.558 1.00 0.00 C ATOM 58 O SER A 5 44.003 18.284 24.241 1.00 0.00 O ATOM 59 CB SER A 5 47.334 17.839 24.056 1.00 0.00 C ATOM 60 OG SER A 5 48.038 18.242 25.218 1.00 0.00 O ATOM 0 H SER A 5 47.827 20.276 23.735 1.00 0.00 H new ATOM 0 HA SER A 5 45.900 18.528 22.651 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.861 16.875 24.240 1.00 0.00 H new ATOM 0 HB3 SER A 5 48.042 17.696 23.240 1.00 0.00 H new ATOM 0 HG SER A 5 48.704 17.562 25.449 1.00 0.00 H new ATOM 66 N THR A 6 45.129 19.553 25.696 1.00 0.00 N ATOM 67 CA THR A 6 43.998 19.676 26.640 1.00 0.00 C ATOM 68 C THR A 6 42.847 20.466 25.996 1.00 0.00 C ATOM 69 O THR A 6 41.686 20.109 26.185 1.00 0.00 O ATOM 70 CB THR A 6 44.429 20.328 27.961 1.00 0.00 C ATOM 71 OG1 THR A 6 45.629 19.745 28.433 1.00 0.00 O ATOM 72 CG2 THR A 6 43.393 20.128 29.068 1.00 0.00 C ATOM 0 H THR A 6 45.971 20.047 25.993 1.00 0.00 H new ATOM 0 HA THR A 6 43.648 18.670 26.871 1.00 0.00 H new ATOM 0 HB THR A 6 44.550 21.390 27.745 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.891 20.173 29.275 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.742 20.606 29.983 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.445 20.573 28.764 1.00 0.00 H new ATOM 0 HG23 THR A 6 43.253 19.062 29.247 1.00 0.00 H new ATOM 80 N CYS A 7 43.139 21.494 25.184 1.00 0.00 N ATOM 81 CA CYS A 7 42.129 22.272 24.470 1.00 0.00 C ATOM 82 C CYS A 7 41.390 21.390 23.441 1.00 0.00 C ATOM 83 O CYS A 7 40.190 21.583 23.260 1.00 0.00 O ATOM 84 CB CYS A 7 42.746 23.519 23.835 1.00 0.00 C ATOM 85 SG CYS A 7 43.382 24.728 25.035 1.00 0.00 S ATOM 0 H CYS A 7 44.093 21.807 25.007 1.00 0.00 H new ATOM 0 HA CYS A 7 41.385 22.620 25.186 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.560 23.214 23.177 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.996 24.004 23.210 1.00 0.00 H new ATOM 90 N VAL A 8 42.054 20.414 22.796 1.00 0.00 N ATOM 91 CA VAL A 8 41.413 19.479 21.839 1.00 0.00 C ATOM 92 C VAL A 8 40.406 18.637 22.612 1.00 0.00 C ATOM 93 O VAL A 8 39.262 18.509 22.180 1.00 0.00 O ATOM 94 CB VAL A 8 42.459 18.637 21.084 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.844 17.433 20.356 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.169 19.503 20.033 1.00 0.00 C ATOM 0 H VAL A 8 43.052 20.247 22.920 1.00 0.00 H new ATOM 0 HA VAL A 8 40.884 20.030 21.061 1.00 0.00 H new ATOM 0 HB VAL A 8 43.155 18.269 21.838 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.629 16.878 19.843 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.354 16.782 21.080 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.112 17.783 19.628 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.907 18.901 19.503 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.437 19.887 19.323 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.668 20.337 20.526 1.00 0.00 H new ATOM 106 N LEU A 9 40.792 18.107 23.777 1.00 0.00 N ATOM 107 CA LEU A 9 39.894 17.331 24.646 1.00 0.00 C ATOM 108 C LEU A 9 38.713 18.232 25.100 1.00 0.00 C ATOM 109 O LEU A 9 37.569 17.772 25.212 1.00 0.00 O ATOM 110 CB LEU A 9 40.683 16.761 25.846 1.00 0.00 C ATOM 111 CG LEU A 9 41.708 15.670 25.464 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.646 15.397 26.636 1.00 0.00 C ATOM 113 CD2 LEU A 9 41.025 14.355 25.083 1.00 0.00 C ATOM 0 H LEU A 9 41.738 18.203 24.147 1.00 0.00 H new ATOM 0 HA LEU A 9 39.480 16.484 24.098 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.206 17.577 26.345 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.978 16.346 26.567 1.00 0.00 H new ATOM 0 HG LEU A 9 42.264 16.043 24.604 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.364 14.626 26.355 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.178 16.312 26.897 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.066 15.058 27.494 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.781 13.615 24.821 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.438 13.992 25.927 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.368 14.520 24.229 1.00 0.00 H new ATOM 125 N GLY A 10 38.985 19.533 25.290 1.00 0.00 N ATOM 126 CA GLY A 10 38.014 20.555 25.659 1.00 0.00 C ATOM 127 C GLY A 10 36.996 20.745 24.536 1.00 0.00 C ATOM 128 O GLY A 10 35.801 20.711 24.792 1.00 0.00 O ATOM 0 H GLY A 10 39.928 19.908 25.185 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.503 20.267 26.578 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.525 21.497 25.860 1.00 0.00 H new ATOM 132 N LYS A 11 37.449 20.878 23.285 1.00 0.00 N ATOM 133 CA LYS A 11 36.583 21.007 22.096 1.00 0.00 C ATOM 134 C LYS A 11 35.689 19.773 22.007 1.00 0.00 C ATOM 135 O LYS A 11 34.482 19.929 21.915 1.00 0.00 O ATOM 136 CB LYS A 11 37.396 21.166 20.796 1.00 0.00 C ATOM 137 CG LYS A 11 38.066 22.531 20.621 1.00 0.00 C ATOM 138 CD LYS A 11 37.078 23.679 20.369 1.00 0.00 C ATOM 139 CE LYS A 11 37.898 24.913 19.981 1.00 0.00 C ATOM 140 NZ LYS A 11 37.069 26.118 19.759 1.00 0.00 N ATOM 0 H LYS A 11 38.444 20.900 23.061 1.00 0.00 H new ATOM 0 HA LYS A 11 35.982 21.909 22.206 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.164 20.393 20.768 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.735 20.990 19.947 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.650 22.756 21.514 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.766 22.477 19.787 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.380 23.417 19.574 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.485 23.878 21.262 1.00 0.00 H new ATOM 0 HE2 LYS A 11 38.625 25.120 20.766 1.00 0.00 H new ATOM 0 HE3 LYS A 11 38.462 24.696 19.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 37.681 26.918 19.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 36.392 25.937 18.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 36.550 26.348 20.630 1.00 0.00 H new ATOM 154 N LEU A 12 36.261 18.567 22.091 1.00 0.00 N ATOM 155 CA LEU A 12 35.510 17.305 22.078 1.00 0.00 C ATOM 156 C LEU A 12 34.419 17.313 23.169 1.00 0.00 C ATOM 157 O LEU A 12 33.287 16.913 22.909 1.00 0.00 O ATOM 158 CB LEU A 12 36.483 16.125 22.255 1.00 0.00 C ATOM 159 CG LEU A 12 37.275 15.801 20.975 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.561 15.043 21.315 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.451 14.927 20.026 1.00 0.00 C ATOM 0 H LEU A 12 37.270 18.437 22.171 1.00 0.00 H new ATOM 0 HA LEU A 12 35.006 17.192 21.118 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.182 16.355 23.059 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.923 15.242 22.562 1.00 0.00 H new ATOM 0 HG LEU A 12 37.511 16.750 20.494 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.107 14.823 20.398 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.182 15.655 21.969 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.311 14.110 21.821 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.034 14.713 19.130 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.194 13.992 20.524 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.538 15.453 19.748 1.00 0.00 H new ATOM 173 N SER A 13 34.737 17.811 24.370 1.00 0.00 N ATOM 174 CA SER A 13 33.790 17.943 25.492 1.00 0.00 C ATOM 175 C SER A 13 32.680 18.957 25.158 1.00 0.00 C ATOM 176 O SER A 13 31.512 18.701 25.434 1.00 0.00 O ATOM 177 CB SER A 13 34.512 18.327 26.789 1.00 0.00 C ATOM 178 OG SER A 13 35.561 17.412 27.082 1.00 0.00 O ATOM 0 H SER A 13 35.675 18.140 24.597 1.00 0.00 H new ATOM 0 HA SER A 13 33.324 16.970 25.649 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.919 19.334 26.698 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.800 18.344 27.614 1.00 0.00 H new ATOM 0 HG SER A 13 36.283 17.522 26.429 1.00 0.00 H new ATOM 184 N GLN A 14 33.003 20.093 24.527 1.00 0.00 N ATOM 185 CA GLN A 14 32.006 21.095 24.114 1.00 0.00 C ATOM 186 C GLN A 14 31.092 20.519 23.017 1.00 0.00 C ATOM 187 O GLN A 14 29.880 20.754 23.032 1.00 0.00 O ATOM 188 CB GLN A 14 32.659 22.426 23.724 1.00 0.00 C ATOM 189 CG GLN A 14 33.280 23.107 24.961 1.00 0.00 C ATOM 190 CD GLN A 14 33.657 24.570 24.717 1.00 0.00 C ATOM 191 OE1 GLN A 14 34.420 24.914 23.825 1.00 0.00 O ATOM 192 NE2 GLN A 14 33.154 25.488 25.521 1.00 0.00 N ATOM 0 H GLN A 14 33.962 20.345 24.287 1.00 0.00 H new ATOM 0 HA GLN A 14 31.371 21.327 24.969 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.429 22.253 22.972 1.00 0.00 H new ATOM 0 HB3 GLN A 14 31.916 23.084 23.274 1.00 0.00 H new ATOM 0 HG2 GLN A 14 32.574 23.054 25.790 1.00 0.00 H new ATOM 0 HG3 GLN A 14 34.170 22.555 25.264 1.00 0.00 H new ATOM 0 HE21 GLN A 14 32.516 25.216 26.269 1.00 0.00 H new ATOM 0 HE22 GLN A 14 33.403 26.469 25.394 1.00 0.00 H new ATOM 201 N GLU A 15 31.643 19.729 22.086 1.00 0.00 N ATOM 202 CA GLU A 15 30.822 19.099 21.033 1.00 0.00 C ATOM 203 C GLU A 15 29.901 18.062 21.712 1.00 0.00 C ATOM 204 O GLU A 15 28.744 17.944 21.322 1.00 0.00 O ATOM 205 CB GLU A 15 31.665 18.477 19.917 1.00 0.00 C ATOM 206 CG GLU A 15 32.513 19.481 19.103 1.00 0.00 C ATOM 207 CD GLU A 15 31.737 20.744 18.709 1.00 0.00 C ATOM 208 OE1 GLU A 15 30.712 20.644 18.004 1.00 0.00 O ATOM 209 OE2 GLU A 15 32.073 21.871 19.135 1.00 0.00 O ATOM 0 H GLU A 15 32.638 19.511 22.036 1.00 0.00 H new ATOM 0 HA GLU A 15 30.224 19.863 20.536 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.331 17.734 20.356 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.002 17.947 19.234 1.00 0.00 H new ATOM 0 HG2 GLU A 15 33.387 19.767 19.688 1.00 0.00 H new ATOM 0 HG3 GLU A 15 32.879 18.991 18.201 1.00 0.00 H new ATOM 216 N LEU A 16 30.378 17.321 22.735 1.00 0.00 N ATOM 217 CA LEU A 16 29.585 16.349 23.505 1.00 0.00 C ATOM 218 C LEU A 16 28.454 17.109 24.210 1.00 0.00 C ATOM 219 O LEU A 16 27.319 16.652 24.151 1.00 0.00 O ATOM 220 CB LEU A 16 30.499 15.569 24.472 1.00 0.00 C ATOM 221 CG LEU A 16 31.226 14.391 23.808 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.385 13.928 24.691 1.00 0.00 C ATOM 223 CD2 LEU A 16 30.286 13.200 23.602 1.00 0.00 C ATOM 0 H LEU A 16 31.345 17.386 23.052 1.00 0.00 H new ATOM 0 HA LEU A 16 29.131 15.600 22.856 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.238 16.252 24.892 1.00 0.00 H new ATOM 0 HB3 LEU A 16 29.901 15.195 25.303 1.00 0.00 H new ATOM 0 HG LEU A 16 31.590 14.737 22.841 1.00 0.00 H new ATOM 0 HD11 LEU A 16 32.895 13.092 24.213 1.00 0.00 H new ATOM 0 HD12 LEU A 16 33.087 14.750 24.830 1.00 0.00 H new ATOM 0 HD13 LEU A 16 32.000 13.611 25.660 1.00 0.00 H new ATOM 0 HD21 LEU A 16 30.832 12.383 23.130 1.00 0.00 H new ATOM 0 HD22 LEU A 16 29.901 12.869 24.567 1.00 0.00 H new ATOM 0 HD23 LEU A 16 29.455 13.499 22.963 1.00 0.00 H new ATOM 235 N HIS A 17 28.733 18.281 24.788 1.00 0.00 N ATOM 236 CA HIS A 17 27.730 19.113 25.486 1.00 0.00 C ATOM 237 C HIS A 17 26.622 19.457 24.470 1.00 0.00 C ATOM 238 O HIS A 17 25.430 19.429 24.819 1.00 0.00 O ATOM 239 CB HIS A 17 28.404 20.330 26.078 1.00 0.00 C ATOM 240 CG HIS A 17 27.525 21.355 26.793 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.205 21.647 26.514 1.00 0.00 N ATOM 242 CD2 HIS A 17 27.954 22.243 27.754 1.00 0.00 C ATOM 243 CE1 HIS A 17 25.855 22.696 27.271 1.00 0.00 C ATOM 244 NE2 HIS A 17 26.878 23.076 28.050 1.00 0.00 N ATOM 0 H HIS A 17 29.668 18.689 24.788 1.00 0.00 H new ATOM 0 HA HIS A 17 27.271 18.587 26.323 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.158 19.984 26.785 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.932 20.844 25.275 1.00 0.00 H new ATOM 0 HD1 HIS A 17 25.605 21.154 25.852 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.939 22.285 28.195 1.00 0.00 H new ATOM 0 HE1 HIS A 17 24.884 23.169 27.256 1.00 0.00 H new ATOM 252 N LYS A 18 26.963 19.800 23.196 1.00 0.00 N ATOM 253 CA LYS A 18 25.949 20.114 22.154 1.00 0.00 C ATOM 254 C LYS A 18 25.171 18.823 21.852 1.00 0.00 C ATOM 255 O LYS A 18 23.953 18.841 21.941 1.00 0.00 O ATOM 256 CB LYS A 18 26.611 20.583 20.842 1.00 0.00 C ATOM 257 CG LYS A 18 27.373 21.934 20.886 1.00 0.00 C ATOM 258 CD LYS A 18 28.089 22.119 19.533 1.00 0.00 C ATOM 259 CE LYS A 18 29.046 23.309 19.502 1.00 0.00 C ATOM 260 NZ LYS A 18 29.889 23.258 18.287 1.00 0.00 N ATOM 0 H LYS A 18 27.927 19.865 22.869 1.00 0.00 H new ATOM 0 HA LYS A 18 25.304 20.911 22.524 1.00 0.00 H new ATOM 0 HB2 LYS A 18 27.308 19.810 20.518 1.00 0.00 H new ATOM 0 HB3 LYS A 18 25.837 20.654 20.078 1.00 0.00 H new ATOM 0 HG2 LYS A 18 26.681 22.757 21.067 1.00 0.00 H new ATOM 0 HG3 LYS A 18 28.094 21.939 21.703 1.00 0.00 H new ATOM 0 HD2 LYS A 18 28.645 21.211 19.299 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.341 22.245 18.750 1.00 0.00 H new ATOM 0 HE2 LYS A 18 28.480 24.240 19.521 1.00 0.00 H new ATOM 0 HE3 LYS A 18 29.677 23.301 20.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.891 23.204 18.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 29.638 22.419 17.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.731 24.115 17.719 1.00 0.00 H new ATOM 274 N LEU A 19 25.866 17.730 21.525 1.00 0.00 N ATOM 275 CA LEU A 19 25.316 16.414 21.193 1.00 0.00 C ATOM 276 C LEU A 19 24.332 15.865 22.235 1.00 0.00 C ATOM 277 O LEU A 19 23.310 15.299 21.855 1.00 0.00 O ATOM 278 CB LEU A 19 26.466 15.414 20.950 1.00 0.00 C ATOM 279 CG LEU A 19 27.190 15.577 19.605 1.00 0.00 C ATOM 280 CD1 LEU A 19 28.504 14.793 19.615 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.349 15.054 18.439 1.00 0.00 C ATOM 0 H LEU A 19 26.885 17.741 21.483 1.00 0.00 H new ATOM 0 HA LEU A 19 24.732 16.544 20.282 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.195 15.518 21.754 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.067 14.402 21.011 1.00 0.00 H new ATOM 0 HG LEU A 19 27.370 16.644 19.472 1.00 0.00 H new ATOM 0 HD11 LEU A 19 29.008 14.916 18.657 1.00 0.00 H new ATOM 0 HD12 LEU A 19 29.145 15.167 20.413 1.00 0.00 H new ATOM 0 HD13 LEU A 19 28.296 13.736 19.782 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.897 15.188 17.506 1.00 0.00 H new ATOM 0 HD22 LEU A 19 26.139 13.995 18.588 1.00 0.00 H new ATOM 0 HD23 LEU A 19 25.411 15.606 18.391 1.00 0.00 H new ATOM 293 N GLN A 20 24.580 16.086 23.531 1.00 0.00 N ATOM 294 CA GLN A 20 23.713 15.616 24.618 1.00 0.00 C ATOM 295 C GLN A 20 22.333 16.299 24.561 1.00 0.00 C ATOM 296 O GLN A 20 21.330 15.696 24.960 1.00 0.00 O ATOM 297 CB GLN A 20 24.417 15.873 25.959 1.00 0.00 C ATOM 298 CG GLN A 20 23.701 15.189 27.134 1.00 0.00 C ATOM 299 CD GLN A 20 24.447 15.371 28.453 1.00 0.00 C ATOM 300 OE1 GLN A 20 25.610 15.043 28.593 1.00 0.00 O ATOM 301 NE2 GLN A 20 23.808 15.867 29.490 1.00 0.00 N ATOM 0 H GLN A 20 25.397 16.602 23.858 1.00 0.00 H new ATOM 0 HA GLN A 20 23.537 14.546 24.508 1.00 0.00 H new ATOM 0 HB2 GLN A 20 25.444 15.512 25.903 1.00 0.00 H new ATOM 0 HB3 GLN A 20 24.466 16.947 26.141 1.00 0.00 H new ATOM 0 HG2 GLN A 20 22.694 15.596 27.230 1.00 0.00 H new ATOM 0 HG3 GLN A 20 23.596 14.125 26.923 1.00 0.00 H new ATOM 0 HE21 GLN A 20 22.832 16.150 29.400 1.00 0.00 H new ATOM 0 HE22 GLN A 20 24.288 15.969 30.384 1.00 0.00 H new ATOM 310 N THR A 21 22.246 17.537 24.026 1.00 0.00 N ATOM 311 CA THR A 21 21.012 18.301 23.868 1.00 0.00 C ATOM 312 C THR A 21 20.397 18.274 22.467 1.00 0.00 C ATOM 313 O THR A 21 19.171 18.193 22.355 1.00 0.00 O ATOM 314 CB THR A 21 21.212 19.775 24.282 1.00 0.00 C ATOM 315 OG1 THR A 21 22.362 20.365 23.725 1.00 0.00 O ATOM 316 CG2 THR A 21 21.326 19.900 25.795 1.00 0.00 C ATOM 0 H THR A 21 23.066 18.039 23.685 1.00 0.00 H new ATOM 0 HA THR A 21 20.309 17.794 24.529 1.00 0.00 H new ATOM 0 HB THR A 21 20.334 20.297 23.902 1.00 0.00 H new ATOM 0 HG1 THR A 21 22.716 19.787 23.018 1.00 0.00 H new ATOM 0 HG21 THR A 21 21.466 20.947 26.064 1.00 0.00 H new ATOM 0 HG22 THR A 21 20.415 19.525 26.261 1.00 0.00 H new ATOM 0 HG23 THR A 21 22.179 19.318 26.145 1.00 0.00 H new ATOM 324 N TYR A 22 21.214 18.250 21.410 1.00 0.00 N ATOM 325 CA TYR A 22 20.832 18.252 19.983 1.00 0.00 C ATOM 326 C TYR A 22 19.594 17.410 19.616 1.00 0.00 C ATOM 327 O TYR A 22 18.672 17.974 19.017 1.00 0.00 O ATOM 328 CB TYR A 22 22.047 17.884 19.104 1.00 0.00 C ATOM 329 CG TYR A 22 22.594 19.001 18.240 1.00 0.00 C ATOM 330 CD1 TYR A 22 21.722 19.723 17.400 1.00 0.00 C ATOM 331 CD2 TYR A 22 23.975 19.297 18.233 1.00 0.00 C ATOM 332 CE1 TYR A 22 22.217 20.757 16.581 1.00 0.00 C ATOM 333 CE2 TYR A 22 24.474 20.321 17.402 1.00 0.00 C ATOM 334 CZ TYR A 22 23.595 21.060 16.582 1.00 0.00 C ATOM 335 OH TYR A 22 24.079 22.046 15.782 1.00 0.00 O ATOM 0 H TYR A 22 22.227 18.227 21.529 1.00 0.00 H new ATOM 0 HA TYR A 22 20.517 19.275 19.777 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.847 17.526 19.753 1.00 0.00 H new ATOM 0 HB3 TYR A 22 21.766 17.053 18.457 1.00 0.00 H new ATOM 0 HD1 TYR A 22 20.669 19.482 17.384 1.00 0.00 H new ATOM 0 HD2 TYR A 22 24.650 18.738 18.865 1.00 0.00 H new ATOM 0 HE1 TYR A 22 21.541 21.318 15.952 1.00 0.00 H new ATOM 0 HE2 TYR A 22 25.531 20.540 17.393 1.00 0.00 H new ATOM 0 HH TYR A 22 25.048 22.123 15.908 1.00 0.00 H new ATOM 345 N PRO A 23 19.500 16.094 19.947 1.00 0.00 N ATOM 346 CA PRO A 23 18.358 15.242 19.596 1.00 0.00 C ATOM 347 C PRO A 23 16.983 15.729 20.076 1.00 0.00 C ATOM 348 O PRO A 23 15.973 15.316 19.510 1.00 0.00 O ATOM 349 CB PRO A 23 18.670 13.871 20.199 1.00 0.00 C ATOM 350 CG PRO A 23 20.192 13.845 20.283 1.00 0.00 C ATOM 351 CD PRO A 23 20.520 15.297 20.600 1.00 0.00 C ATOM 0 HA PRO A 23 18.258 15.240 18.511 1.00 0.00 H new ATOM 0 HB2 PRO A 23 18.214 13.754 21.182 1.00 0.00 H new ATOM 0 HB3 PRO A 23 18.291 13.063 19.573 1.00 0.00 H new ATOM 0 HG2 PRO A 23 20.546 13.168 21.061 1.00 0.00 H new ATOM 0 HG3 PRO A 23 20.646 13.520 19.347 1.00 0.00 H new ATOM 0 HD2 PRO A 23 20.520 15.470 21.676 1.00 0.00 H new ATOM 0 HD3 PRO A 23 21.513 15.560 20.235 1.00 0.00 H new ATOM 359 N ARG A 24 16.914 16.597 21.101 1.00 0.00 N ATOM 360 CA ARG A 24 15.658 17.165 21.638 1.00 0.00 C ATOM 361 C ARG A 24 15.566 18.687 21.518 1.00 0.00 C ATOM 362 O ARG A 24 14.461 19.217 21.413 1.00 0.00 O ATOM 363 CB ARG A 24 15.454 16.675 23.090 1.00 0.00 C ATOM 364 CG ARG A 24 14.036 16.989 23.593 1.00 0.00 C ATOM 365 CD ARG A 24 13.768 16.486 25.012 1.00 0.00 C ATOM 366 NE ARG A 24 12.387 16.836 25.404 1.00 0.00 N ATOM 367 CZ ARG A 24 11.362 16.033 25.644 1.00 0.00 C ATOM 368 NH1 ARG A 24 11.486 14.733 25.707 1.00 0.00 N ATOM 369 NH2 ARG A 24 10.172 16.538 25.812 1.00 0.00 N ATOM 0 H ARG A 24 17.744 16.932 21.591 1.00 0.00 H new ATOM 0 HA ARG A 24 14.840 16.799 21.018 1.00 0.00 H new ATOM 0 HB2 ARG A 24 15.630 15.601 23.141 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.187 17.150 23.742 1.00 0.00 H new ATOM 0 HG2 ARG A 24 13.878 18.067 23.562 1.00 0.00 H new ATOM 0 HG3 ARG A 24 13.310 16.541 22.914 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.909 15.406 25.060 1.00 0.00 H new ATOM 0 HD3 ARG A 24 14.479 16.931 25.708 1.00 0.00 H new ATOM 0 HE ARG A 24 12.197 17.833 25.503 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.399 14.301 25.569 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.669 14.151 25.894 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.034 17.547 25.758 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.379 15.924 25.997 1.00 0.00 H new ATOM 383 N THR A 25 16.690 19.400 21.537 1.00 0.00 N ATOM 384 CA THR A 25 16.740 20.856 21.452 1.00 0.00 C ATOM 385 C THR A 25 17.985 21.330 20.699 1.00 0.00 C ATOM 386 O THR A 25 19.116 21.204 21.164 1.00 0.00 O ATOM 387 CB THR A 25 16.554 21.513 22.832 1.00 0.00 C ATOM 388 OG1 THR A 25 16.511 22.912 22.650 1.00 0.00 O ATOM 389 CG2 THR A 25 17.597 21.188 23.900 1.00 0.00 C ATOM 0 H THR A 25 17.612 18.971 21.614 1.00 0.00 H new ATOM 0 HA THR A 25 15.892 21.193 20.856 1.00 0.00 H new ATOM 0 HB THR A 25 15.628 21.092 23.223 1.00 0.00 H new ATOM 0 HG1 THR A 25 16.391 23.351 23.518 1.00 0.00 H new ATOM 0 HG21 THR A 25 17.349 21.714 24.822 1.00 0.00 H new ATOM 0 HG22 THR A 25 17.605 20.114 24.086 1.00 0.00 H new ATOM 0 HG23 THR A 25 18.582 21.504 23.555 1.00 0.00 H new ATOM 397 N ASN A 26 17.759 21.871 19.500 1.00 0.00 N ATOM 398 CA ASN A 26 18.775 22.450 18.609 1.00 0.00 C ATOM 399 C ASN A 26 18.700 24.007 18.530 1.00 0.00 C ATOM 400 O ASN A 26 19.641 24.649 18.070 1.00 0.00 O ATOM 401 CB ASN A 26 18.629 21.805 17.227 1.00 0.00 C ATOM 402 CG ASN A 26 17.269 22.025 16.575 1.00 0.00 C ATOM 403 OD1 ASN A 26 16.783 23.134 16.406 1.00 0.00 O ATOM 404 ND2 ASN A 26 16.594 20.958 16.212 1.00 0.00 N ATOM 0 H ASN A 26 16.821 21.921 19.103 1.00 0.00 H new ATOM 0 HA ASN A 26 19.762 22.234 19.019 1.00 0.00 H new ATOM 0 HB2 ASN A 26 19.403 22.202 16.570 1.00 0.00 H new ATOM 0 HB3 ASN A 26 18.807 20.733 17.318 1.00 0.00 H new ATOM 0 HD21 ASN A 26 15.670 21.058 15.792 1.00 0.00 H new ATOM 0 HD22 ASN A 26 16.994 20.030 16.350 1.00 0.00 H new ATOM 411 N THR A 27 17.587 24.598 18.984 1.00 0.00 N ATOM 412 CA THR A 27 17.264 26.036 18.960 1.00 0.00 C ATOM 413 C THR A 27 16.437 26.385 20.199 1.00 0.00 C ATOM 414 O THR A 27 15.492 25.680 20.538 1.00 0.00 O ATOM 415 CB THR A 27 16.499 26.416 17.675 1.00 0.00 C ATOM 416 OG1 THR A 27 15.569 25.433 17.289 1.00 0.00 O ATOM 417 CG2 THR A 27 17.437 26.641 16.490 1.00 0.00 C ATOM 0 H THR A 27 16.837 24.051 19.406 1.00 0.00 H new ATOM 0 HA THR A 27 18.193 26.606 18.968 1.00 0.00 H new ATOM 0 HB THR A 27 15.979 27.340 17.927 1.00 0.00 H new ATOM 0 HG1 THR A 27 16.041 24.679 16.878 1.00 0.00 H new ATOM 0 HG21 THR A 27 16.853 26.906 15.609 1.00 0.00 H new ATOM 0 HG22 THR A 27 18.130 27.450 16.723 1.00 0.00 H new ATOM 0 HG23 THR A 27 17.998 25.728 16.292 1.00 0.00 H new ATOM 425 N GLY A 28 16.815 27.453 20.893 1.00 0.00 N ATOM 426 CA GLY A 28 16.161 27.903 22.120 1.00 0.00 C ATOM 427 C GLY A 28 16.879 29.124 22.722 1.00 0.00 C ATOM 428 O GLY A 28 16.296 30.193 22.873 1.00 0.00 O ATOM 0 H GLY A 28 17.599 28.043 20.614 1.00 0.00 H new ATOM 0 HA2 GLY A 28 15.122 28.157 21.909 1.00 0.00 H new ATOM 0 HA3 GLY A 28 16.149 27.091 22.847 1.00 0.00 H new ATOM 432 N SER A 29 18.155 28.956 23.087 1.00 0.00 N ATOM 433 CA SER A 29 19.034 29.994 23.656 1.00 0.00 C ATOM 434 C SER A 29 20.480 29.562 23.472 1.00 0.00 C ATOM 435 O SER A 29 20.897 28.572 24.066 1.00 0.00 O ATOM 436 CB SER A 29 18.728 30.219 25.162 1.00 0.00 C ATOM 437 OG SER A 29 17.532 30.974 25.302 1.00 0.00 O ATOM 0 H SER A 29 18.627 28.057 22.992 1.00 0.00 H new ATOM 0 HA SER A 29 18.857 30.937 23.139 1.00 0.00 H new ATOM 0 HB2 SER A 29 18.625 29.260 25.669 1.00 0.00 H new ATOM 0 HB3 SER A 29 19.558 30.743 25.637 1.00 0.00 H new ATOM 0 HG SER A 29 16.986 30.875 24.494 1.00 0.00 H new ATOM 443 N GLY A 30 21.211 30.238 22.597 1.00 0.00 N ATOM 444 CA GLY A 30 22.601 29.901 22.277 1.00 0.00 C ATOM 445 C GLY A 30 23.373 31.045 21.607 1.00 0.00 C ATOM 446 O GLY A 30 22.967 32.202 21.677 1.00 0.00 O ATOM 0 H GLY A 30 20.857 31.044 22.082 1.00 0.00 H new ATOM 0 HA2 GLY A 30 23.117 29.614 23.194 1.00 0.00 H new ATOM 0 HA3 GLY A 30 22.613 29.032 21.619 1.00 0.00 H new ATOM 450 N THR A 31 24.512 30.721 20.982 1.00 0.00 N ATOM 451 CA THR A 31 25.409 31.655 20.273 1.00 0.00 C ATOM 452 C THR A 31 25.735 31.132 18.858 1.00 0.00 C ATOM 453 O THR A 31 25.956 29.928 18.702 1.00 0.00 O ATOM 454 CB THR A 31 26.673 31.922 21.109 1.00 0.00 C ATOM 455 OG1 THR A 31 27.561 32.763 20.407 1.00 0.00 O ATOM 456 CG2 THR A 31 27.475 30.676 21.494 1.00 0.00 C ATOM 0 H THR A 31 24.852 29.760 20.953 1.00 0.00 H new ATOM 0 HA THR A 31 24.900 32.610 20.145 1.00 0.00 H new ATOM 0 HB THR A 31 26.289 32.375 22.023 1.00 0.00 H new ATOM 0 HG1 THR A 31 28.359 32.925 20.953 1.00 0.00 H new ATOM 0 HG21 THR A 31 28.345 30.970 22.081 1.00 0.00 H new ATOM 0 HG22 THR A 31 26.848 30.008 22.085 1.00 0.00 H new ATOM 0 HG23 THR A 31 27.804 30.161 20.591 1.00 0.00 H new ATOM 464 N PRO A 32 25.793 31.987 17.816 1.00 0.00 N ATOM 465 CA PRO A 32 26.121 31.566 16.447 1.00 0.00 C ATOM 466 C PRO A 32 27.480 30.858 16.243 1.00 0.00 C ATOM 467 O PRO A 32 27.661 30.194 15.229 1.00 0.00 O ATOM 468 CB PRO A 32 26.103 32.841 15.602 1.00 0.00 C ATOM 469 CG PRO A 32 25.211 33.789 16.400 1.00 0.00 C ATOM 470 CD PRO A 32 25.505 33.410 17.847 1.00 0.00 C ATOM 0 HA PRO A 32 25.387 30.811 16.165 1.00 0.00 H new ATOM 0 HB2 PRO A 32 27.105 33.249 15.471 1.00 0.00 H new ATOM 0 HB3 PRO A 32 25.701 32.656 14.606 1.00 0.00 H new ATOM 0 HG2 PRO A 32 25.453 34.833 16.200 1.00 0.00 H new ATOM 0 HG3 PRO A 32 24.158 33.653 16.154 1.00 0.00 H new ATOM 0 HD2 PRO A 32 26.351 33.975 18.238 1.00 0.00 H new ATOM 0 HD3 PRO A 32 24.653 33.626 18.492 1.00 0.00 H new HETATM 478 N NH2 A 33 28.445 30.970 17.169 1.00 0.00 N TER 481 NH2 A 33