USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 237 hydrogens (0 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 Single : A 1 ALA N :NH3+ -157:sc= 0.0188 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.0019) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 170:sc=-9.31e-05 (180deg=-0.108) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -0.18 X(o=-0.18,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 11.863 11.378 23.197 1.00 0.00 N ATOM 2 CA ALA A 1 11.976 12.642 22.441 1.00 0.00 C ATOM 3 C ALA A 1 13.446 13.034 22.339 1.00 0.00 C ATOM 4 O ALA A 1 14.061 13.337 23.360 1.00 0.00 O ATOM 5 CB ALA A 1 11.126 13.746 23.080 1.00 0.00 C ATOM 0 H1 ALA A 1 10.970 10.905 22.952 1.00 0.00 H new ATOM 0 H2 ALA A 1 12.661 10.757 22.956 1.00 0.00 H new ATOM 0 H3 ALA A 1 11.879 11.581 24.217 1.00 0.00 H new ATOM 0 HA ALA A 1 11.586 12.500 21.433 1.00 0.00 H new ATOM 0 HB1 ALA A 1 11.229 14.665 22.502 1.00 0.00 H new ATOM 0 HB2 ALA A 1 10.080 13.439 23.091 1.00 0.00 H new ATOM 0 HB3 ALA A 1 11.464 13.920 24.102 1.00 0.00 H new ATOM 13 N PHE A 2 14.033 12.979 21.142 1.00 0.00 N ATOM 14 CA PHE A 2 15.478 13.115 20.904 1.00 0.00 C ATOM 15 C PHE A 2 15.799 13.998 19.678 1.00 0.00 C ATOM 16 O PHE A 2 15.021 14.885 19.322 1.00 0.00 O ATOM 17 CB PHE A 2 16.076 11.695 20.809 1.00 0.00 C ATOM 18 CG PHE A 2 15.789 10.795 21.993 1.00 0.00 C ATOM 19 CD1 PHE A 2 16.417 11.040 23.228 1.00 0.00 C ATOM 20 CD2 PHE A 2 14.893 9.715 21.873 1.00 0.00 C ATOM 21 CE1 PHE A 2 16.178 10.196 24.327 1.00 0.00 C ATOM 22 CE2 PHE A 2 14.639 8.881 22.977 1.00 0.00 C ATOM 23 CZ PHE A 2 15.289 9.116 24.201 1.00 0.00 C ATOM 0 H PHE A 2 13.503 12.834 20.283 1.00 0.00 H new ATOM 0 HA PHE A 2 15.943 13.644 21.736 1.00 0.00 H new ATOM 0 HB2 PHE A 2 15.693 11.216 19.908 1.00 0.00 H new ATOM 0 HB3 PHE A 2 17.156 11.780 20.691 1.00 0.00 H new ATOM 0 HD1 PHE A 2 17.086 11.881 23.332 1.00 0.00 H new ATOM 0 HD2 PHE A 2 14.400 9.527 20.931 1.00 0.00 H new ATOM 0 HE1 PHE A 2 16.678 10.378 25.267 1.00 0.00 H new ATOM 0 HE2 PHE A 2 13.944 8.060 22.884 1.00 0.00 H new ATOM 0 HZ PHE A 2 15.105 8.466 25.044 1.00 0.00 H new ATOM 33 N CYS A 3 16.956 13.779 19.038 1.00 0.00 N ATOM 34 CA CYS A 3 17.447 14.532 17.885 1.00 0.00 C ATOM 35 C CYS A 3 16.640 14.273 16.599 1.00 0.00 C ATOM 36 O CYS A 3 16.600 13.151 16.094 1.00 0.00 O ATOM 37 CB CYS A 3 18.916 14.140 17.659 1.00 0.00 C ATOM 38 SG CYS A 3 20.076 14.756 18.909 1.00 0.00 S ATOM 0 H CYS A 3 17.599 13.041 19.325 1.00 0.00 H new ATOM 0 HA CYS A 3 17.338 15.594 18.104 1.00 0.00 H new ATOM 0 HB2 CYS A 3 18.985 13.053 17.626 1.00 0.00 H new ATOM 0 HB3 CYS A 3 19.228 14.509 16.682 1.00 0.00 H new ATOM 43 N ASN A 4 16.101 15.332 15.987 1.00 0.00 N ATOM 44 CA ASN A 4 15.503 15.283 14.647 1.00 0.00 C ATOM 45 C ASN A 4 16.546 15.002 13.562 1.00 0.00 C ATOM 46 O ASN A 4 16.419 14.153 12.684 1.00 0.00 O ATOM 47 CB ASN A 4 14.781 16.617 14.386 1.00 0.00 C ATOM 48 CG ASN A 4 13.498 16.724 15.177 1.00 0.00 C ATOM 49 OD1 ASN A 4 13.481 16.997 16.370 1.00 0.00 O ATOM 50 ND2 ASN A 4 12.387 16.503 14.528 1.00 0.00 N ATOM 0 H ASN A 4 16.067 16.259 16.412 1.00 0.00 H new ATOM 0 HA ASN A 4 14.791 14.459 14.607 1.00 0.00 H new ATOM 0 HB2 ASN A 4 15.440 17.445 14.648 1.00 0.00 H new ATOM 0 HB3 ASN A 4 14.561 16.709 13.322 1.00 0.00 H new ATOM 0 HD21 ASN A 4 11.492 16.557 15.015 1.00 0.00 H new ATOM 0 HD22 ASN A 4 12.414 16.276 13.534 1.00 0.00 H new ATOM 57 N LEU A 5 17.589 15.801 13.691 1.00 0.00 N ATOM 58 CA LEU A 5 18.755 16.062 12.855 1.00 0.00 C ATOM 59 C LEU A 5 18.391 16.629 11.476 1.00 0.00 C ATOM 60 O LEU A 5 18.869 17.699 11.114 1.00 0.00 O ATOM 61 CB LEU A 5 19.640 14.807 12.830 1.00 0.00 C ATOM 62 CG LEU A 5 20.887 14.896 11.927 1.00 0.00 C ATOM 63 CD1 LEU A 5 21.829 16.019 12.370 1.00 0.00 C ATOM 64 CD2 LEU A 5 21.655 13.576 11.988 1.00 0.00 C ATOM 0 H LEU A 5 17.647 16.381 14.528 1.00 0.00 H new ATOM 0 HA LEU A 5 19.346 16.866 13.293 1.00 0.00 H new ATOM 0 HB2 LEU A 5 19.964 14.591 13.848 1.00 0.00 H new ATOM 0 HB3 LEU A 5 19.034 13.962 12.502 1.00 0.00 H new ATOM 0 HG LEU A 5 20.545 15.104 10.913 1.00 0.00 H new ATOM 0 HD11 LEU A 5 22.695 16.049 11.709 1.00 0.00 H new ATOM 0 HD12 LEU A 5 21.304 16.973 12.324 1.00 0.00 H new ATOM 0 HD13 LEU A 5 22.159 15.835 13.392 1.00 0.00 H new ATOM 0 HD21 LEU A 5 22.537 13.638 11.350 1.00 0.00 H new ATOM 0 HD22 LEU A 5 21.963 13.382 13.015 1.00 0.00 H new ATOM 0 HD23 LEU A 5 21.013 12.765 11.642 1.00 0.00 H new ATOM 76 N ARG A 6 17.475 15.983 10.754 1.00 0.00 N ATOM 77 CA ARG A 6 17.113 16.360 9.372 1.00 0.00 C ATOM 78 C ARG A 6 16.265 17.636 9.301 1.00 0.00 C ATOM 79 O ARG A 6 16.477 18.443 8.397 1.00 0.00 O ATOM 80 CB ARG A 6 16.451 15.179 8.641 1.00 0.00 C ATOM 81 CG ARG A 6 17.426 14.010 8.421 1.00 0.00 C ATOM 82 CD ARG A 6 16.772 12.852 7.653 1.00 0.00 C ATOM 83 NE ARG A 6 15.728 12.185 8.449 1.00 0.00 N ATOM 84 CZ ARG A 6 14.647 11.575 8.011 1.00 0.00 C ATOM 85 NH1 ARG A 6 14.414 11.388 6.742 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 13.767 11.140 8.862 1.00 0.00 N ATOM 0 H ARG A 6 16.956 15.178 11.106 1.00 0.00 H new ATOM 0 HA ARG A 6 18.040 16.600 8.852 1.00 0.00 H new ATOM 0 HB2 ARG A 6 15.594 14.831 9.218 1.00 0.00 H new ATOM 0 HB3 ARG A 6 16.070 15.518 7.678 1.00 0.00 H new ATOM 0 HG2 ARG A 6 18.298 14.364 7.870 1.00 0.00 H new ATOM 0 HG3 ARG A 6 17.783 13.649 9.386 1.00 0.00 H new ATOM 0 HD2 ARG A 6 16.337 13.230 6.728 1.00 0.00 H new ATOM 0 HD3 ARG A 6 17.535 12.125 7.373 1.00 0.00 H new ATOM 0 HE ARG A 6 15.858 12.197 9.461 1.00 0.00 H new ATOM 0 HH11 ARG A 6 15.082 11.719 6.046 1.00 0.00 H new ATOM 0 HH12 ARG A 6 13.563 10.910 6.445 1.00 0.00 H new ATOM 0 HH21 ARG A 6 13.916 11.272 9.862 1.00 0.00 H new ATOM 0 HH22 ARG A 6 12.927 10.666 8.530 1.00 0.00 H new ATOM 100 N ARG A 7 15.364 17.849 10.269 1.00 0.00 N ATOM 101 CA ARG A 7 14.627 19.103 10.507 1.00 0.00 C ATOM 102 C ARG A 7 15.460 20.096 11.326 1.00 0.00 C ATOM 103 O ARG A 7 15.452 21.284 11.027 1.00 0.00 O ATOM 104 CB ARG A 7 13.284 18.804 11.201 1.00 0.00 C ATOM 105 CG ARG A 7 12.261 19.939 11.009 1.00 0.00 C ATOM 106 CD ARG A 7 11.052 19.820 11.947 1.00 0.00 C ATOM 107 NE ARG A 7 10.362 18.519 11.843 1.00 0.00 N ATOM 108 CZ ARG A 7 9.307 18.141 12.541 1.00 0.00 C ATOM 109 NH1 ARG A 7 8.701 18.898 13.403 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 8.830 16.948 12.398 1.00 0.00 N ATOM 0 H ARG A 7 15.116 17.121 10.939 1.00 0.00 H new ATOM 0 HA ARG A 7 14.426 19.569 9.542 1.00 0.00 H new ATOM 0 HB2 ARG A 7 12.872 17.876 10.805 1.00 0.00 H new ATOM 0 HB3 ARG A 7 13.455 18.648 12.266 1.00 0.00 H new ATOM 0 HG2 ARG A 7 12.753 20.897 11.179 1.00 0.00 H new ATOM 0 HG3 ARG A 7 11.914 19.937 9.976 1.00 0.00 H new ATOM 0 HD2 ARG A 7 11.382 19.968 12.975 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.345 20.618 11.721 1.00 0.00 H new ATOM 0 HE ARG A 7 10.735 17.850 11.169 1.00 0.00 H new ATOM 0 HH11 ARG A 7 9.036 19.846 13.573 1.00 0.00 H new ATOM 0 HH12 ARG A 7 7.890 18.545 13.910 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.269 16.298 11.746 1.00 0.00 H new ATOM 0 HH22 ARG A 7 8.015 16.657 12.938 1.00 0.00 H new ATOM 124 N CYS A 8 16.248 19.604 12.289 1.00 0.00 N ATOM 125 CA CYS A 8 17.207 20.431 13.045 1.00 0.00 C ATOM 126 C CYS A 8 18.138 21.235 12.115 1.00 0.00 C ATOM 127 O CYS A 8 18.277 22.444 12.292 1.00 0.00 O ATOM 128 CB CYS A 8 18.015 19.530 13.986 1.00 0.00 C ATOM 129 SG CYS A 8 19.360 20.324 14.914 1.00 0.00 S ATOM 0 H CYS A 8 16.242 18.623 12.569 1.00 0.00 H new ATOM 0 HA CYS A 8 16.647 21.161 13.629 1.00 0.00 H new ATOM 0 HB2 CYS A 8 17.327 19.080 14.701 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.440 18.717 13.398 1.00 0.00 H new ATOM 134 N GLU A 9 18.698 20.604 11.074 1.00 0.00 N ATOM 135 CA GLU A 9 19.491 21.274 10.031 1.00 0.00 C ATOM 136 C GLU A 9 18.730 22.416 9.329 1.00 0.00 C ATOM 137 O GLU A 9 19.323 23.464 9.072 1.00 0.00 O ATOM 138 CB GLU A 9 19.952 20.229 8.992 1.00 0.00 C ATOM 139 CG GLU A 9 21.201 19.426 9.407 1.00 0.00 C ATOM 140 CD GLU A 9 22.513 20.172 9.113 1.00 0.00 C ATOM 141 OE1 GLU A 9 22.555 21.408 9.304 1.00 0.00 O ATOM 142 OE2 GLU A 9 23.502 19.528 8.669 1.00 0.00 O1- ATOM 0 H GLU A 9 18.612 19.598 10.929 1.00 0.00 H new ATOM 0 HA GLU A 9 20.350 21.732 10.522 1.00 0.00 H new ATOM 0 HB2 GLU A 9 19.133 19.534 8.806 1.00 0.00 H new ATOM 0 HB3 GLU A 9 20.158 20.738 8.050 1.00 0.00 H new ATOM 0 HG2 GLU A 9 21.146 19.202 10.472 1.00 0.00 H new ATOM 0 HG3 GLU A 9 21.205 18.471 8.881 1.00 0.00 H new ATOM 149 N LEU A 10 17.429 22.257 9.049 1.00 0.00 N ATOM 150 CA LEU A 10 16.582 23.301 8.442 1.00 0.00 C ATOM 151 C LEU A 10 16.322 24.468 9.398 1.00 0.00 C ATOM 152 O LEU A 10 16.340 25.623 8.968 1.00 0.00 O ATOM 153 CB LEU A 10 15.232 22.712 7.975 1.00 0.00 C ATOM 154 CG LEU A 10 15.310 21.537 6.986 1.00 0.00 C ATOM 155 CD1 LEU A 10 13.903 21.047 6.656 1.00 0.00 C ATOM 156 CD2 LEU A 10 16.008 21.930 5.686 1.00 0.00 C ATOM 0 H LEU A 10 16.926 21.390 9.239 1.00 0.00 H new ATOM 0 HA LEU A 10 17.132 23.684 7.582 1.00 0.00 H new ATOM 0 HB2 LEU A 10 14.679 22.383 8.855 1.00 0.00 H new ATOM 0 HB3 LEU A 10 14.651 23.510 7.513 1.00 0.00 H new ATOM 0 HG LEU A 10 15.891 20.748 7.464 1.00 0.00 H new ATOM 0 HD11 LEU A 10 13.963 20.214 5.955 1.00 0.00 H new ATOM 0 HD12 LEU A 10 13.409 20.717 7.570 1.00 0.00 H new ATOM 0 HD13 LEU A 10 13.331 21.859 6.207 1.00 0.00 H new ATOM 0 HD21 LEU A 10 16.041 21.070 5.017 1.00 0.00 H new ATOM 0 HD22 LEU A 10 15.458 22.741 5.208 1.00 0.00 H new ATOM 0 HD23 LEU A 10 17.024 22.260 5.904 1.00 0.00 H new ATOM 168 N SER A 11 16.110 24.192 10.689 1.00 0.00 N ATOM 169 CA SER A 11 15.929 25.226 11.720 1.00 0.00 C ATOM 170 C SER A 11 17.217 26.035 11.940 1.00 0.00 C ATOM 171 O SER A 11 17.171 27.261 12.060 1.00 0.00 O ATOM 172 CB SER A 11 15.454 24.574 13.029 1.00 0.00 C ATOM 173 OG SER A 11 14.970 25.549 13.946 1.00 0.00 O ATOM 0 H SER A 11 16.058 23.240 11.053 1.00 0.00 H new ATOM 0 HA SER A 11 15.168 25.927 11.377 1.00 0.00 H new ATOM 0 HB2 SER A 11 14.667 23.852 12.813 1.00 0.00 H new ATOM 0 HB3 SER A 11 16.277 24.022 13.483 1.00 0.00 H new ATOM 0 HG SER A 11 14.673 25.106 14.768 1.00 0.00 H new ATOM 179 N CYS A 12 18.381 25.374 11.916 1.00 0.00 N ATOM 180 CA CYS A 12 19.689 26.024 11.933 1.00 0.00 C ATOM 181 C CYS A 12 19.968 26.864 10.669 1.00 0.00 C ATOM 182 O CYS A 12 20.570 27.946 10.751 1.00 0.00 O ATOM 183 CB CYS A 12 20.778 24.957 12.121 1.00 0.00 C ATOM 184 SG CYS A 12 20.707 24.025 13.672 1.00 0.00 S ATOM 0 H CYS A 12 18.437 24.356 11.884 1.00 0.00 H new ATOM 0 HA CYS A 12 19.696 26.725 12.767 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.717 24.252 11.292 1.00 0.00 H new ATOM 0 HB3 CYS A 12 21.752 25.443 12.055 1.00 0.00 H new ATOM 189 N ARG A 13 19.480 26.425 9.499 1.00 0.00 N ATOM 190 CA ARG A 13 19.591 27.160 8.230 1.00 0.00 C ATOM 191 C ARG A 13 18.888 28.526 8.266 1.00 0.00 C ATOM 192 O ARG A 13 19.340 29.457 7.593 1.00 0.00 O ATOM 193 CB ARG A 13 19.091 26.263 7.086 1.00 0.00 C ATOM 194 CG ARG A 13 19.671 26.650 5.713 1.00 0.00 C ATOM 195 CD ARG A 13 19.362 25.586 4.655 1.00 0.00 C ATOM 196 NE ARG A 13 20.019 24.301 4.958 1.00 0.00 N ATOM 197 CZ ARG A 13 19.628 23.102 4.601 1.00 0.00 C ATOM 198 NH1 ARG A 13 18.700 22.939 3.713 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 20.156 22.044 5.152 1.00 0.00 N ATOM 0 H ARG A 13 18.990 25.535 9.407 1.00 0.00 H new ATOM 0 HA ARG A 13 20.640 27.398 8.056 1.00 0.00 H new ATOM 0 HB2 ARG A 13 19.352 25.227 7.304 1.00 0.00 H new ATOM 0 HB3 ARG A 13 18.003 26.315 7.041 1.00 0.00 H new ATOM 0 HG2 ARG A 13 19.258 27.608 5.399 1.00 0.00 H new ATOM 0 HG3 ARG A 13 20.750 26.780 5.796 1.00 0.00 H new ATOM 0 HD2 ARG A 13 18.284 25.437 4.594 1.00 0.00 H new ATOM 0 HD3 ARG A 13 19.690 25.940 3.678 1.00 0.00 H new ATOM 0 HE ARG A 13 20.876 24.351 5.509 1.00 0.00 H new ATOM 0 HH11 ARG A 13 18.261 23.751 3.279 1.00 0.00 H new ATOM 0 HH12 ARG A 13 18.408 21.999 3.447 1.00 0.00 H new ATOM 0 HH21 ARG A 13 20.878 22.147 5.865 1.00 0.00 H new ATOM 0 HH22 ARG A 13 19.847 21.114 4.869 1.00 0.00 H new ATOM 213 N SER A 14 17.875 28.701 9.119 1.00 0.00 N ATOM 214 CA SER A 14 17.222 29.999 9.360 1.00 0.00 C ATOM 215 C SER A 14 18.138 31.061 9.994 1.00 0.00 C ATOM 216 O SER A 14 17.750 32.233 10.047 1.00 0.00 O ATOM 217 CB SER A 14 15.995 29.830 10.268 1.00 0.00 C ATOM 218 OG SER A 14 15.135 28.804 9.808 1.00 0.00 O ATOM 0 H SER A 14 17.478 27.940 9.670 1.00 0.00 H new ATOM 0 HA SER A 14 16.939 30.355 8.369 1.00 0.00 H new ATOM 0 HB2 SER A 14 16.323 29.601 11.282 1.00 0.00 H new ATOM 0 HB3 SER A 14 15.446 30.770 10.315 1.00 0.00 H new ATOM 0 HG SER A 14 14.367 28.725 10.412 1.00 0.00 H new ATOM 224 N LEU A 15 19.334 30.680 10.471 1.00 0.00 N ATOM 225 CA LEU A 15 20.305 31.529 11.166 1.00 0.00 C ATOM 226 C LEU A 15 21.706 31.470 10.518 1.00 0.00 C ATOM 227 O LEU A 15 22.658 32.043 11.047 1.00 0.00 O ATOM 228 CB LEU A 15 20.332 31.084 12.642 1.00 0.00 C ATOM 229 CG LEU A 15 18.998 31.204 13.401 1.00 0.00 C ATOM 230 CD1 LEU A 15 19.103 30.454 14.728 1.00 0.00 C ATOM 231 CD2 LEU A 15 18.634 32.662 13.675 1.00 0.00 C ATOM 0 H LEU A 15 19.664 29.719 10.375 1.00 0.00 H new ATOM 0 HA LEU A 15 20.003 32.574 11.093 1.00 0.00 H new ATOM 0 HB2 LEU A 15 20.660 30.045 12.683 1.00 0.00 H new ATOM 0 HB3 LEU A 15 21.082 31.676 13.167 1.00 0.00 H new ATOM 0 HG LEU A 15 18.215 30.771 12.778 1.00 0.00 H new ATOM 0 HD11 LEU A 15 18.160 30.537 15.268 1.00 0.00 H new ATOM 0 HD12 LEU A 15 19.320 29.403 14.536 1.00 0.00 H new ATOM 0 HD13 LEU A 15 19.904 30.886 15.328 1.00 0.00 H new ATOM 0 HD21 LEU A 15 17.687 32.706 14.212 1.00 0.00 H new ATOM 0 HD22 LEU A 15 19.415 33.125 14.278 1.00 0.00 H new ATOM 0 HD23 LEU A 15 18.540 33.197 12.730 1.00 0.00 H new ATOM 243 N GLY A 16 21.858 30.763 9.388 1.00 0.00 N ATOM 244 CA GLY A 16 23.158 30.517 8.740 1.00 0.00 C ATOM 245 C GLY A 16 24.061 29.535 9.494 1.00 0.00 C ATOM 246 O GLY A 16 25.283 29.658 9.446 1.00 0.00 O ATOM 0 H GLY A 16 21.073 30.341 8.892 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.983 30.134 7.735 1.00 0.00 H new ATOM 0 HA3 GLY A 16 23.683 31.466 8.632 1.00 0.00 H new ATOM 250 N LEU A 17 23.469 28.597 10.241 1.00 0.00 N ATOM 251 CA LEU A 17 24.165 27.601 11.066 1.00 0.00 C ATOM 252 C LEU A 17 24.037 26.192 10.471 1.00 0.00 C ATOM 253 O LEU A 17 23.206 25.950 9.594 1.00 0.00 O ATOM 254 CB LEU A 17 23.600 27.616 12.508 1.00 0.00 C ATOM 255 CG LEU A 17 23.388 28.992 13.137 1.00 0.00 C ATOM 256 CD1 LEU A 17 22.694 28.959 14.499 1.00 0.00 C ATOM 257 CD2 LEU A 17 24.708 29.709 13.311 1.00 0.00 C ATOM 0 H LEU A 17 22.454 28.506 10.290 1.00 0.00 H new ATOM 0 HA LEU A 17 25.222 27.865 11.087 1.00 0.00 H new ATOM 0 HB2 LEU A 17 22.646 27.089 12.507 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.277 27.048 13.147 1.00 0.00 H new ATOM 0 HG LEU A 17 22.734 29.517 12.441 1.00 0.00 H new ATOM 0 HD11 LEU A 17 22.582 29.976 14.875 1.00 0.00 H new ATOM 0 HD12 LEU A 17 21.711 28.500 14.395 1.00 0.00 H new ATOM 0 HD13 LEU A 17 23.294 28.377 15.199 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.534 30.687 13.760 1.00 0.00 H new ATOM 0 HD22 LEU A 17 25.358 29.122 13.959 1.00 0.00 H new ATOM 0 HD23 LEU A 17 25.184 29.836 12.339 1.00 0.00 H new ATOM 269 N LEU A 18 24.827 25.260 10.992 1.00 0.00 N ATOM 270 CA LEU A 18 24.698 23.820 10.751 1.00 0.00 C ATOM 271 C LEU A 18 24.262 23.138 12.047 1.00 0.00 C ATOM 272 O LEU A 18 24.686 23.546 13.127 1.00 0.00 O ATOM 273 CB LEU A 18 26.019 23.232 10.225 1.00 0.00 C ATOM 274 CG LEU A 18 26.316 23.609 8.763 1.00 0.00 C ATOM 275 CD1 LEU A 18 27.763 23.254 8.423 1.00 0.00 C ATOM 276 CD2 LEU A 18 25.405 22.876 7.777 1.00 0.00 C ATOM 0 H LEU A 18 25.602 25.489 11.615 1.00 0.00 H new ATOM 0 HA LEU A 18 23.943 23.644 9.985 1.00 0.00 H new ATOM 0 HB2 LEU A 18 26.838 23.578 10.855 1.00 0.00 H new ATOM 0 HB3 LEU A 18 25.985 22.146 10.313 1.00 0.00 H new ATOM 0 HG LEU A 18 26.139 24.680 8.670 1.00 0.00 H new ATOM 0 HD11 LEU A 18 27.970 23.522 7.387 1.00 0.00 H new ATOM 0 HD12 LEU A 18 28.437 23.803 9.081 1.00 0.00 H new ATOM 0 HD13 LEU A 18 27.916 22.183 8.558 1.00 0.00 H new ATOM 0 HD21 LEU A 18 25.654 23.176 6.759 1.00 0.00 H new ATOM 0 HD22 LEU A 18 25.545 21.800 7.883 1.00 0.00 H new ATOM 0 HD23 LEU A 18 24.365 23.128 7.985 1.00 0.00 H new ATOM 288 N GLY A 19 23.402 22.129 11.936 1.00 0.00 N ATOM 289 CA GLY A 19 22.858 21.371 13.066 1.00 0.00 C ATOM 290 C GLY A 19 23.476 19.981 13.197 1.00 0.00 C ATOM 291 O GLY A 19 23.613 19.274 12.198 1.00 0.00 O ATOM 0 H GLY A 19 23.053 21.805 11.034 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.029 21.928 13.987 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.779 21.274 12.947 1.00 0.00 H new ATOM 295 N LYS A 20 23.823 19.560 14.417 1.00 0.00 N ATOM 296 CA LYS A 20 24.231 18.171 14.720 1.00 0.00 C ATOM 297 C LYS A 20 23.787 17.721 16.108 1.00 0.00 C ATOM 298 O LYS A 20 23.501 18.543 16.981 1.00 0.00 O ATOM 299 CB LYS A 20 25.735 17.936 14.457 1.00 0.00 C ATOM 300 CG LYS A 20 26.743 18.495 15.477 1.00 0.00 C ATOM 301 CD LYS A 20 26.832 20.029 15.508 1.00 0.00 C ATOM 302 CE LYS A 20 27.945 20.524 16.440 1.00 0.00 C ATOM 303 NZ LYS A 20 29.302 20.159 15.970 1.00 0.00 N1+ ATOM 0 H LYS A 20 23.831 20.172 15.233 1.00 0.00 H new ATOM 0 HA LYS A 20 23.699 17.527 14.020 1.00 0.00 H new ATOM 0 HB2 LYS A 20 25.897 16.861 14.383 1.00 0.00 H new ATOM 0 HB3 LYS A 20 25.974 18.363 13.483 1.00 0.00 H new ATOM 0 HG2 LYS A 20 26.471 18.139 16.471 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.730 18.091 15.253 1.00 0.00 H new ATOM 0 HD2 LYS A 20 27.012 20.402 14.500 1.00 0.00 H new ATOM 0 HD3 LYS A 20 25.877 20.441 15.834 1.00 0.00 H new ATOM 0 HE2 LYS A 20 27.878 21.608 16.532 1.00 0.00 H new ATOM 0 HE3 LYS A 20 27.788 20.109 17.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 30.013 20.659 16.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 29.439 19.133 16.068 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 29.408 20.428 14.971 1.00 0.00 H new ATOM 317 N CYS A 21 23.683 16.410 16.307 1.00 0.00 N ATOM 318 CA CYS A 21 23.225 15.814 17.560 1.00 0.00 C ATOM 319 C CYS A 21 24.352 15.732 18.605 1.00 0.00 C ATOM 320 O CYS A 21 25.397 15.127 18.363 1.00 0.00 O ATOM 321 CB CYS A 21 22.617 14.444 17.245 1.00 0.00 C ATOM 322 SG CYS A 21 21.764 13.649 18.628 1.00 0.00 S ATOM 0 H CYS A 21 23.918 15.721 15.592 1.00 0.00 H new ATOM 0 HA CYS A 21 22.462 16.449 18.012 1.00 0.00 H new ATOM 0 HB2 CYS A 21 21.913 14.557 16.420 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.411 13.782 16.899 1.00 0.00 H new ATOM 327 N ILE A 22 24.150 16.323 19.785 1.00 0.00 N ATOM 328 CA ILE A 22 25.071 16.274 20.934 1.00 0.00 C ATOM 329 C ILE A 22 24.742 15.042 21.794 1.00 0.00 C ATOM 330 O ILE A 22 24.284 15.127 22.940 1.00 0.00 O ATOM 331 CB ILE A 22 25.059 17.621 21.702 1.00 0.00 C ATOM 332 CG1 ILE A 22 25.184 18.858 20.778 1.00 0.00 C ATOM 333 CG2 ILE A 22 26.165 17.667 22.770 1.00 0.00 C ATOM 334 CD1 ILE A 22 26.429 18.905 19.875 1.00 0.00 C ATOM 0 H ILE A 22 23.311 16.870 19.978 1.00 0.00 H new ATOM 0 HA ILE A 22 26.101 16.151 20.600 1.00 0.00 H new ATOM 0 HB ILE A 22 24.082 17.670 22.183 1.00 0.00 H new ATOM 0 HG12 ILE A 22 24.298 18.904 20.144 1.00 0.00 H new ATOM 0 HG13 ILE A 22 25.177 19.753 21.400 1.00 0.00 H new ATOM 0 HG21 ILE A 22 26.129 18.624 23.290 1.00 0.00 H new ATOM 0 HG22 ILE A 22 26.013 16.859 23.486 1.00 0.00 H new ATOM 0 HG23 ILE A 22 27.138 17.550 22.292 1.00 0.00 H new ATOM 0 HD11 ILE A 22 26.409 19.814 19.274 1.00 0.00 H new ATOM 0 HD12 ILE A 22 27.327 18.898 20.493 1.00 0.00 H new ATOM 0 HD13 ILE A 22 26.435 18.036 19.217 1.00 0.00 H new ATOM 346 N GLY A 23 24.851 13.870 21.170 1.00 0.00 N ATOM 347 CA GLY A 23 24.418 12.565 21.690 1.00 0.00 C ATOM 348 C GLY A 23 22.902 12.350 21.638 1.00 0.00 C ATOM 349 O GLY A 23 22.442 11.389 21.025 1.00 0.00 O ATOM 0 H GLY A 23 25.264 13.797 20.240 1.00 0.00 H new ATOM 0 HA2 GLY A 23 24.907 11.776 21.118 1.00 0.00 H new ATOM 0 HA3 GLY A 23 24.754 12.466 22.722 1.00 0.00 H new ATOM 353 N GLU A 24 22.120 13.263 22.221 1.00 0.00 N ATOM 354 CA GLU A 24 20.653 13.125 22.354 1.00 0.00 C ATOM 355 C GLU A 24 19.866 14.456 22.452 1.00 0.00 C ATOM 356 O GLU A 24 18.666 14.463 22.728 1.00 0.00 O ATOM 357 CB GLU A 24 20.341 12.176 23.525 1.00 0.00 C ATOM 358 CG GLU A 24 20.695 12.754 24.902 1.00 0.00 C ATOM 359 CD GLU A 24 20.653 11.679 25.988 1.00 0.00 C ATOM 360 OE1 GLU A 24 21.079 10.531 25.741 1.00 0.00 O ATOM 361 OE2 GLU A 24 20.222 11.981 27.124 1.00 0.00 O1- ATOM 0 H GLU A 24 22.483 14.129 22.620 1.00 0.00 H new ATOM 0 HA GLU A 24 20.295 12.697 21.418 1.00 0.00 H new ATOM 0 HB2 GLU A 24 19.280 11.929 23.507 1.00 0.00 H new ATOM 0 HB3 GLU A 24 20.888 11.244 23.381 1.00 0.00 H new ATOM 0 HG2 GLU A 24 21.690 13.198 24.867 1.00 0.00 H new ATOM 0 HG3 GLU A 24 19.998 13.553 25.153 1.00 0.00 H new ATOM 368 N GLU A 25 20.523 15.583 22.181 1.00 0.00 N ATOM 369 CA GLU A 25 19.912 16.903 21.993 1.00 0.00 C ATOM 370 C GLU A 25 20.588 17.570 20.786 1.00 0.00 C ATOM 371 O GLU A 25 21.815 17.583 20.701 1.00 0.00 O ATOM 372 CB GLU A 25 20.041 17.752 23.274 1.00 0.00 C ATOM 373 CG GLU A 25 19.504 19.180 23.075 1.00 0.00 C ATOM 374 CD GLU A 25 19.453 20.035 24.354 1.00 0.00 C ATOM 375 OE1 GLU A 25 19.484 21.280 24.224 1.00 0.00 O ATOM 376 OE2 GLU A 25 19.257 19.506 25.477 1.00 0.00 O1- ATOM 0 H GLU A 25 21.538 15.605 22.082 1.00 0.00 H new ATOM 0 HA GLU A 25 18.844 16.807 21.797 1.00 0.00 H new ATOM 0 HB2 GLU A 25 19.496 17.269 24.085 1.00 0.00 H new ATOM 0 HB3 GLU A 25 21.088 17.797 23.575 1.00 0.00 H new ATOM 0 HG2 GLU A 25 20.128 19.688 22.340 1.00 0.00 H new ATOM 0 HG3 GLU A 25 18.500 19.120 22.655 1.00 0.00 H new ATOM 383 N CYS A 26 19.822 18.074 19.814 1.00 0.00 N ATOM 384 CA CYS A 26 20.407 18.712 18.629 1.00 0.00 C ATOM 385 C CYS A 26 20.803 20.169 18.904 1.00 0.00 C ATOM 386 O CYS A 26 20.201 20.847 19.745 1.00 0.00 O ATOM 387 CB CYS A 26 19.480 18.560 17.421 1.00 0.00 C ATOM 388 SG CYS A 26 20.301 18.758 15.813 1.00 0.00 S ATOM 0 H CYS A 26 18.802 18.054 19.823 1.00 0.00 H new ATOM 0 HA CYS A 26 21.335 18.196 18.384 1.00 0.00 H new ATOM 0 HB2 CYS A 26 19.014 17.575 17.458 1.00 0.00 H new ATOM 0 HB3 CYS A 26 18.679 19.295 17.499 1.00 0.00 H new ATOM 393 N LYS A 27 21.828 20.655 18.199 1.00 0.00 N ATOM 394 CA LYS A 27 22.414 21.978 18.448 1.00 0.00 C ATOM 395 C LYS A 27 22.998 22.593 17.181 1.00 0.00 C ATOM 396 O LYS A 27 23.676 21.907 16.413 1.00 0.00 O ATOM 397 CB LYS A 27 23.464 21.822 19.558 1.00 0.00 C ATOM 398 CG LYS A 27 23.741 23.136 20.302 1.00 0.00 C ATOM 399 CD LYS A 27 24.566 22.913 21.578 1.00 0.00 C ATOM 400 CE LYS A 27 23.796 22.056 22.593 1.00 0.00 C ATOM 401 NZ LYS A 27 24.560 21.832 23.835 1.00 0.00 N1+ ATOM 0 H LYS A 27 22.276 20.143 17.439 1.00 0.00 H new ATOM 0 HA LYS A 27 21.639 22.674 18.771 1.00 0.00 H new ATOM 0 HB2 LYS A 27 23.124 21.071 20.271 1.00 0.00 H new ATOM 0 HB3 LYS A 27 24.393 21.452 19.124 1.00 0.00 H new ATOM 0 HG2 LYS A 27 24.273 23.821 19.642 1.00 0.00 H new ATOM 0 HG3 LYS A 27 22.795 23.612 20.561 1.00 0.00 H new ATOM 0 HD2 LYS A 27 25.507 22.425 21.325 1.00 0.00 H new ATOM 0 HD3 LYS A 27 24.816 23.875 22.026 1.00 0.00 H new ATOM 0 HE2 LYS A 27 22.851 22.544 22.834 1.00 0.00 H new ATOM 0 HE3 LYS A 27 23.552 21.094 22.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 23.998 21.249 24.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 25.450 21.342 23.612 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 24.771 22.747 24.283 1.00 0.00 H new ATOM 415 N CYS A 28 22.720 23.876 16.970 1.00 0.00 N ATOM 416 CA CYS A 28 23.306 24.669 15.893 1.00 0.00 C ATOM 417 C CYS A 28 24.707 25.206 16.244 1.00 0.00 C ATOM 418 O CYS A 28 24.993 25.448 17.421 1.00 0.00 O ATOM 419 CB CYS A 28 22.380 25.836 15.533 1.00 0.00 C ATOM 420 SG CYS A 28 20.653 25.418 15.162 1.00 0.00 S ATOM 0 H CYS A 28 22.070 24.403 17.553 1.00 0.00 H new ATOM 0 HA CYS A 28 23.419 24.004 15.037 1.00 0.00 H new ATOM 0 HB2 CYS A 28 22.389 26.546 16.360 1.00 0.00 H new ATOM 0 HB3 CYS A 28 22.800 26.350 14.668 1.00 0.00 H new ATOM 425 N VAL A 29 25.526 25.489 15.220 1.00 0.00 N ATOM 426 CA VAL A 29 26.878 26.070 15.355 1.00 0.00 C ATOM 427 C VAL A 29 27.226 26.961 14.155 1.00 0.00 C ATOM 428 O VAL A 29 26.827 26.661 13.021 1.00 0.00 O ATOM 429 CB VAL A 29 27.980 25.004 15.548 1.00 0.00 C ATOM 430 CG1 VAL A 29 27.903 24.322 16.918 1.00 0.00 C ATOM 431 CG2 VAL A 29 28.004 23.924 14.462 1.00 0.00 C ATOM 0 H VAL A 29 25.264 25.317 14.249 1.00 0.00 H new ATOM 0 HA VAL A 29 26.848 26.677 16.260 1.00 0.00 H new ATOM 0 HB VAL A 29 28.906 25.574 15.473 1.00 0.00 H new ATOM 0 HG11 VAL A 29 28.699 23.582 17.001 1.00 0.00 H new ATOM 0 HG12 VAL A 29 28.018 25.069 17.703 1.00 0.00 H new ATOM 0 HG13 VAL A 29 26.937 23.829 17.025 1.00 0.00 H new ATOM 0 HG21 VAL A 29 28.805 23.215 14.671 1.00 0.00 H new ATOM 0 HG22 VAL A 29 27.049 23.399 14.450 1.00 0.00 H new ATOM 0 HG23 VAL A 29 28.175 24.388 13.491 1.00 0.00 H new ATOM 441 N PRO A 30 27.949 28.081 14.363 1.00 0.00 N ATOM 442 CA PRO A 30 28.195 29.093 13.335 1.00 0.00 C ATOM 443 C PRO A 30 29.273 28.732 12.302 1.00 0.00 C ATOM 444 O PRO A 30 29.470 29.493 11.349 1.00 0.00 O ATOM 445 CB PRO A 30 28.551 30.354 14.127 1.00 0.00 C ATOM 446 CG PRO A 30 29.285 29.811 15.347 1.00 0.00 C ATOM 447 CD PRO A 30 28.508 28.527 15.646 1.00 0.00 C ATOM 0 HA PRO A 30 27.313 29.211 12.705 1.00 0.00 H new ATOM 0 HB2 PRO A 30 29.181 31.028 13.547 1.00 0.00 H new ATOM 0 HB3 PRO A 30 27.660 30.915 14.411 1.00 0.00 H new ATOM 0 HG2 PRO A 30 30.335 29.611 15.135 1.00 0.00 H new ATOM 0 HG3 PRO A 30 29.256 30.509 16.184 1.00 0.00 H new ATOM 0 HD2 PRO A 30 29.162 27.766 16.072 1.00 0.00 H new ATOM 0 HD3 PRO A 30 27.717 28.711 16.373 1.00 0.00 H new ATOM 455 N HIS A 31 30.009 27.640 12.528 1.00 0.00 N ATOM 456 CA HIS A 31 31.171 27.175 11.753 1.00 0.00 C ATOM 457 C HIS A 31 30.808 26.517 10.424 1.00 0.00 C ATOM 458 O HIS A 31 31.107 27.128 9.376 1.00 0.00 O ATOM 459 CB HIS A 31 32.025 26.287 12.670 1.00 0.00 C ATOM 460 CG HIS A 31 32.485 27.035 13.894 1.00 0.00 C ATOM 461 ND1 HIS A 31 31.829 27.068 15.129 1.00 0.00 N ATOM 462 CD2 HIS A 31 33.457 27.984 13.891 1.00 0.00 C ATOM 463 CE1 HIS A 31 32.451 28.028 15.838 1.00 0.00 C ATOM 464 NE2 HIS A 31 33.445 28.580 15.131 1.00 0.00 N ATOM 465 OXT HIS A 31 30.213 25.416 10.415 1.00 0.00 O1- ATOM 0 H HIS A 31 29.799 27.015 13.306 1.00 0.00 H new ATOM 0 HA HIS A 31 31.757 28.038 11.438 1.00 0.00 H new ATOM 0 HB2 HIS A 31 31.447 25.413 12.972 1.00 0.00 H new ATOM 0 HB3 HIS A 31 32.892 25.921 12.119 1.00 0.00 H new ATOM 0 HD2 HIS A 31 34.115 28.225 13.070 1.00 0.00 H new ATOM 0 HE1 HIS A 31 32.184 28.315 16.844 1.00 0.00 H new ATOM 0 HE2 HIS A 31 34.079 29.311 15.454 1.00 0.00 H new TER 473 HIS A 31