USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 224 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 LEU N :NH3+ -114:sc= -0.0174 (180deg=-0.71) USER MOD Single : A 8 ASN : amide:sc= 0.552 K(o=0.55,f=-4!) USER MOD Single : A 12 SER OG : rot -37:sc= 0.595 USER MOD Single : A 13 SER OG : rot 180:sc= -0.273 USER MOD Single : A 14 ASN : amide:sc= -0.152 K(o=-0.15,f=-1.9!) USER MOD Single : A 21 THR OG1 : rot -160:sc= -0.644 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 23:sc= 0.00293 USER MOD Single : A 31 SER OG : rot -89:sc= 0.468 USER MOD Single : A 32 SER OG : rot -63:sc= 1.06 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -13.847 -3.620 2.458 1.00 0.00 N ATOM 2 CA LEU A 1 -13.380 -3.323 1.074 1.00 0.00 C ATOM 3 C LEU A 1 -12.310 -4.339 0.669 1.00 0.00 C ATOM 4 O LEU A 1 -11.359 -4.571 1.391 1.00 0.00 O ATOM 5 CB LEU A 1 -12.787 -1.913 1.027 1.00 0.00 C ATOM 6 CG LEU A 1 -13.865 -0.920 0.591 1.00 0.00 C ATOM 7 CD1 LEU A 1 -14.559 -0.343 1.827 1.00 0.00 C ATOM 8 CD2 LEU A 1 -13.217 0.216 -0.205 1.00 0.00 C ATOM 0 H1 LEU A 1 -14.843 -3.918 2.432 1.00 0.00 H new ATOM 0 H2 LEU A 1 -13.268 -4.382 2.864 1.00 0.00 H new ATOM 0 H3 LEU A 1 -13.757 -2.767 3.046 1.00 0.00 H new ATOM 0 HA LEU A 1 -14.222 -3.386 0.385 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -12.399 -1.637 2.008 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -11.948 -1.883 0.332 1.00 0.00 H new ATOM 0 HG LEU A 1 -14.599 -1.431 -0.032 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -15.327 0.365 1.516 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -15.019 -1.151 2.396 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -13.826 0.168 2.450 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -13.984 0.925 -0.517 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -12.484 0.726 0.420 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -12.722 -0.193 -1.085 1.00 0.00 H new ATOM 22 N LEU A 2 -12.460 -4.944 -0.482 1.00 0.00 N ATOM 23 CA LEU A 2 -11.456 -5.946 -0.944 1.00 0.00 C ATOM 24 C LEU A 2 -10.230 -5.215 -1.507 1.00 0.00 C ATOM 25 O LEU A 2 -9.899 -5.339 -2.672 1.00 0.00 O ATOM 26 CB LEU A 2 -12.084 -6.833 -2.031 1.00 0.00 C ATOM 27 CG LEU A 2 -11.613 -8.288 -1.875 1.00 0.00 C ATOM 28 CD1 LEU A 2 -10.085 -8.359 -1.985 1.00 0.00 C ATOM 29 CD2 LEU A 2 -12.064 -8.842 -0.513 1.00 0.00 C ATOM 0 H LEU A 2 -13.238 -4.786 -1.123 1.00 0.00 H new ATOM 0 HA LEU A 2 -11.146 -6.571 -0.107 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -13.171 -6.787 -1.964 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -11.810 -6.459 -3.017 1.00 0.00 H new ATOM 0 HG LEU A 2 -12.055 -8.890 -2.669 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.760 -9.393 -1.873 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -9.773 -7.984 -2.959 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -9.635 -7.751 -1.200 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -11.727 -9.873 -0.410 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -11.634 -8.238 0.286 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -13.152 -8.808 -0.448 1.00 0.00 H new ATOM 41 N ALA A 3 -9.558 -4.452 -0.683 1.00 0.00 N ATOM 42 CA ALA A 3 -8.355 -3.708 -1.156 1.00 0.00 C ATOM 43 C ALA A 3 -7.234 -3.834 -0.118 1.00 0.00 C ATOM 44 O ALA A 3 -6.917 -2.894 0.588 1.00 0.00 O ATOM 45 CB ALA A 3 -8.714 -2.233 -1.352 1.00 0.00 C ATOM 0 H ALA A 3 -9.793 -4.313 0.300 1.00 0.00 H new ATOM 0 HA ALA A 3 -8.016 -4.127 -2.104 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -7.836 -1.688 -1.698 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -9.509 -2.147 -2.093 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -9.053 -1.812 -0.405 1.00 0.00 H new ATOM 51 N CYS A 4 -6.630 -4.993 -0.026 1.00 0.00 N ATOM 52 CA CYS A 4 -5.526 -5.196 0.956 1.00 0.00 C ATOM 53 C CYS A 4 -4.972 -6.613 0.798 1.00 0.00 C ATOM 54 O CYS A 4 -5.489 -7.558 1.364 1.00 0.00 O ATOM 55 CB CYS A 4 -6.060 -4.998 2.382 1.00 0.00 C ATOM 56 SG CYS A 4 -4.730 -5.214 3.605 1.00 0.00 S ATOM 0 H CYS A 4 -6.857 -5.810 -0.593 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.732 -4.472 0.773 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.491 -4.002 2.479 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.860 -5.712 2.578 1.00 0.00 H new ATOM 61 N LEU A 5 -3.921 -6.760 0.036 1.00 0.00 N ATOM 62 CA LEU A 5 -3.318 -8.110 -0.165 1.00 0.00 C ATOM 63 C LEU A 5 -1.834 -8.064 0.203 1.00 0.00 C ATOM 64 O LEU A 5 -1.030 -8.799 -0.338 1.00 0.00 O ATOM 65 CB LEU A 5 -3.469 -8.525 -1.630 1.00 0.00 C ATOM 66 CG LEU A 5 -2.889 -7.435 -2.535 1.00 0.00 C ATOM 67 CD1 LEU A 5 -2.230 -8.081 -3.755 1.00 0.00 C ATOM 68 CD2 LEU A 5 -4.011 -6.503 -2.998 1.00 0.00 C ATOM 0 H LEU A 5 -3.452 -6.000 -0.458 1.00 0.00 H new ATOM 0 HA LEU A 5 -3.828 -8.834 0.470 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.954 -9.470 -1.806 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.521 -8.686 -1.866 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.146 -6.862 -1.980 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.817 -7.305 -4.399 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.430 -8.744 -3.428 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.973 -8.655 -4.309 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.597 -5.727 -3.642 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.755 -7.076 -3.552 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -4.482 -6.041 -2.130 1.00 0.00 H new ATOM 80 N PHE A 6 -1.467 -7.202 1.119 1.00 0.00 N ATOM 81 CA PHE A 6 -0.034 -7.100 1.525 1.00 0.00 C ATOM 82 C PHE A 6 0.075 -7.236 3.048 1.00 0.00 C ATOM 83 O PHE A 6 0.446 -8.275 3.560 1.00 0.00 O ATOM 84 CB PHE A 6 0.522 -5.738 1.080 1.00 0.00 C ATOM 85 CG PHE A 6 1.572 -5.935 0.010 1.00 0.00 C ATOM 86 CD1 PHE A 6 1.194 -6.326 -1.280 1.00 0.00 C ATOM 87 CD2 PHE A 6 2.923 -5.725 0.310 1.00 0.00 C ATOM 88 CE1 PHE A 6 2.167 -6.508 -2.270 1.00 0.00 C ATOM 89 CE2 PHE A 6 3.896 -5.908 -0.680 1.00 0.00 C ATOM 90 CZ PHE A 6 3.518 -6.299 -1.970 1.00 0.00 C ATOM 0 H PHE A 6 -2.100 -6.565 1.603 1.00 0.00 H new ATOM 0 HA PHE A 6 0.542 -7.896 1.053 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -0.285 -5.113 0.699 1.00 0.00 H new ATOM 0 HB3 PHE A 6 0.954 -5.215 1.934 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.152 -6.487 -1.512 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.215 -5.422 1.305 1.00 0.00 H new ATOM 0 HE1 PHE A 6 1.875 -6.810 -3.265 1.00 0.00 H new ATOM 0 HE2 PHE A 6 4.939 -5.747 -0.448 1.00 0.00 H new ATOM 0 HZ PHE A 6 4.269 -6.439 -2.734 1.00 0.00 H new ATOM 100 N GLY A 7 -0.242 -6.192 3.772 1.00 0.00 N ATOM 101 CA GLY A 7 -0.157 -6.249 5.260 1.00 0.00 C ATOM 102 C GLY A 7 1.275 -5.941 5.703 1.00 0.00 C ATOM 103 O GLY A 7 1.730 -6.417 6.726 1.00 0.00 O ATOM 0 H GLY A 7 -0.557 -5.299 3.393 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.848 -5.531 5.702 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.454 -7.236 5.614 1.00 0.00 H new ATOM 107 N ASN A 8 1.986 -5.150 4.938 1.00 0.00 N ATOM 108 CA ASN A 8 3.391 -4.807 5.310 1.00 0.00 C ATOM 109 C ASN A 8 3.670 -3.344 4.953 1.00 0.00 C ATOM 110 O ASN A 8 2.762 -2.585 4.664 1.00 0.00 O ATOM 111 CB ASN A 8 4.357 -5.714 4.542 1.00 0.00 C ATOM 112 CG ASN A 8 5.551 -6.062 5.433 1.00 0.00 C ATOM 113 OD1 ASN A 8 6.489 -5.297 5.539 1.00 0.00 O ATOM 114 ND2 ASN A 8 5.556 -7.194 6.084 1.00 0.00 N ATOM 0 H ASN A 8 1.653 -4.727 4.072 1.00 0.00 H new ATOM 0 HA ASN A 8 3.530 -4.952 6.381 1.00 0.00 H new ATOM 0 HB2 ASN A 8 3.846 -6.625 4.229 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.700 -5.214 3.636 1.00 0.00 H new ATOM 0 HD21 ASN A 8 6.347 -7.435 6.681 1.00 0.00 H new ATOM 0 HD22 ASN A 8 4.769 -7.837 5.996 1.00 0.00 H new ATOM 121 N GLY A 9 4.916 -2.944 4.973 1.00 0.00 N ATOM 122 CA GLY A 9 5.258 -1.529 4.638 1.00 0.00 C ATOM 123 C GLY A 9 6.163 -1.484 3.402 1.00 0.00 C ATOM 124 O GLY A 9 6.885 -0.528 3.193 1.00 0.00 O ATOM 0 H GLY A 9 5.712 -3.537 5.207 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.347 -0.961 4.452 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.760 -1.058 5.483 1.00 0.00 H new ATOM 128 N ARG A 10 6.125 -2.504 2.579 1.00 0.00 N ATOM 129 CA ARG A 10 6.977 -2.520 1.351 1.00 0.00 C ATOM 130 C ARG A 10 6.084 -2.738 0.127 1.00 0.00 C ATOM 131 O ARG A 10 5.219 -3.594 0.130 1.00 0.00 O ATOM 132 CB ARG A 10 8.008 -3.650 1.446 1.00 0.00 C ATOM 133 CG ARG A 10 7.312 -4.963 1.824 1.00 0.00 C ATOM 134 CD ARG A 10 8.290 -6.133 1.673 1.00 0.00 C ATOM 135 NE ARG A 10 7.924 -6.933 0.463 1.00 0.00 N ATOM 136 CZ ARG A 10 8.676 -7.933 0.047 1.00 0.00 C ATOM 137 NH1 ARG A 10 9.782 -8.270 0.673 1.00 0.00 N ATOM 138 NH2 ARG A 10 8.314 -8.604 -1.013 1.00 0.00 N ATOM 0 H ARG A 10 5.538 -3.328 2.706 1.00 0.00 H new ATOM 0 HA ARG A 10 7.503 -1.570 1.259 1.00 0.00 H new ATOM 0 HB2 ARG A 10 8.524 -3.764 0.493 1.00 0.00 H new ATOM 0 HB3 ARG A 10 8.764 -3.402 2.191 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.950 -4.910 2.851 1.00 0.00 H new ATOM 0 HG3 ARG A 10 6.442 -5.120 1.187 1.00 0.00 H new ATOM 0 HD2 ARG A 10 9.310 -5.759 1.581 1.00 0.00 H new ATOM 0 HD3 ARG A 10 8.261 -6.763 2.562 1.00 0.00 H new ATOM 0 HE ARG A 10 7.075 -6.700 -0.051 1.00 0.00 H new ATOM 0 HH11 ARG A 10 10.077 -7.753 1.502 1.00 0.00 H new ATOM 0 HH12 ARG A 10 10.345 -9.048 0.330 1.00 0.00 H new ATOM 0 HH21 ARG A 10 7.459 -8.352 -1.508 1.00 0.00 H new ATOM 0 HH22 ARG A 10 8.887 -9.380 -1.346 1.00 0.00 H new ATOM 152 N CYS A 11 6.274 -1.961 -0.909 1.00 0.00 N ATOM 153 CA CYS A 11 5.419 -2.117 -2.127 1.00 0.00 C ATOM 154 C CYS A 11 6.183 -1.713 -3.383 1.00 0.00 C ATOM 155 O CYS A 11 7.329 -1.307 -3.337 1.00 0.00 O ATOM 156 CB CYS A 11 4.176 -1.223 -2.014 1.00 0.00 C ATOM 157 SG CYS A 11 4.648 0.447 -1.483 1.00 0.00 S ATOM 0 H CYS A 11 6.981 -1.228 -0.965 1.00 0.00 H new ATOM 0 HA CYS A 11 5.129 -3.165 -2.197 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.665 -1.175 -2.976 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.473 -1.654 -1.301 1.00 0.00 H new ATOM 162 N SER A 12 5.525 -1.804 -4.505 1.00 0.00 N ATOM 163 CA SER A 12 6.149 -1.411 -5.801 1.00 0.00 C ATOM 164 C SER A 12 5.192 -0.489 -6.573 1.00 0.00 C ATOM 165 O SER A 12 5.413 -0.187 -7.731 1.00 0.00 O ATOM 166 CB SER A 12 6.431 -2.665 -6.631 1.00 0.00 C ATOM 167 OG SER A 12 7.186 -2.306 -7.782 1.00 0.00 O ATOM 0 H SER A 12 4.565 -2.140 -4.580 1.00 0.00 H new ATOM 0 HA SER A 12 7.084 -0.884 -5.609 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.980 -3.394 -6.035 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.494 -3.137 -6.929 1.00 0.00 H new ATOM 0 HG SER A 12 6.881 -1.437 -8.116 1.00 0.00 H new ATOM 173 N SER A 13 4.128 -0.039 -5.941 1.00 0.00 N ATOM 174 CA SER A 13 3.156 0.858 -6.625 1.00 0.00 C ATOM 175 C SER A 13 2.035 1.205 -5.640 1.00 0.00 C ATOM 176 O SER A 13 1.899 0.582 -4.604 1.00 0.00 O ATOM 177 CB SER A 13 2.577 0.144 -7.846 1.00 0.00 C ATOM 178 OG SER A 13 1.379 0.795 -8.256 1.00 0.00 O ATOM 0 H SER A 13 3.897 -0.261 -4.973 1.00 0.00 H new ATOM 0 HA SER A 13 3.652 1.771 -6.954 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.302 0.148 -8.660 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.372 -0.899 -7.607 1.00 0.00 H new ATOM 0 HG SER A 13 1.010 0.337 -9.040 1.00 0.00 H new ATOM 184 N ASN A 14 1.244 2.198 -5.948 1.00 0.00 N ATOM 185 CA ASN A 14 0.137 2.601 -5.028 1.00 0.00 C ATOM 186 C ASN A 14 -0.831 1.430 -4.818 1.00 0.00 C ATOM 187 O ASN A 14 -1.271 1.173 -3.713 1.00 0.00 O ATOM 188 CB ASN A 14 -0.621 3.783 -5.633 1.00 0.00 C ATOM 189 CG ASN A 14 -0.014 5.092 -5.127 1.00 0.00 C ATOM 190 OD1 ASN A 14 1.187 5.202 -4.980 1.00 0.00 O ATOM 191 ND2 ASN A 14 -0.799 6.098 -4.855 1.00 0.00 N ATOM 0 H ASN A 14 1.316 2.751 -6.802 1.00 0.00 H new ATOM 0 HA ASN A 14 0.562 2.887 -4.066 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.570 3.743 -6.721 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.675 3.730 -5.361 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.404 6.977 -4.519 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.807 6.006 -4.978 1.00 0.00 H new ATOM 198 N ARG A 15 -1.173 0.729 -5.870 1.00 0.00 N ATOM 199 CA ARG A 15 -2.124 -0.418 -5.736 1.00 0.00 C ATOM 200 C ARG A 15 -1.463 -1.599 -5.013 1.00 0.00 C ATOM 201 O ARG A 15 -2.127 -2.551 -4.646 1.00 0.00 O ATOM 202 CB ARG A 15 -2.587 -0.855 -7.130 1.00 0.00 C ATOM 203 CG ARG A 15 -4.074 -0.536 -7.313 1.00 0.00 C ATOM 204 CD ARG A 15 -4.348 -0.208 -8.782 1.00 0.00 C ATOM 205 NE ARG A 15 -4.767 -1.450 -9.502 1.00 0.00 N ATOM 206 CZ ARG A 15 -4.937 -1.463 -10.809 1.00 0.00 C ATOM 207 NH1 ARG A 15 -4.748 -0.388 -11.539 1.00 0.00 N ATOM 208 NH2 ARG A 15 -5.302 -2.572 -11.393 1.00 0.00 N ATOM 0 H ARG A 15 -0.835 0.901 -6.817 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.981 -0.095 -5.144 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.001 -0.344 -7.894 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.417 -1.924 -7.260 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.680 -1.386 -7.000 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.356 0.307 -6.682 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.129 0.549 -8.857 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.454 0.209 -9.245 1.00 0.00 H new ATOM 0 HE ARG A 15 -4.925 -2.306 -8.970 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.462 0.485 -11.096 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.887 -0.426 -12.549 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.452 -3.415 -10.839 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.437 -2.596 -12.404 1.00 0.00 H new ATOM 222 N ASP A 16 -0.176 -1.546 -4.800 1.00 0.00 N ATOM 223 CA ASP A 16 0.517 -2.663 -4.095 1.00 0.00 C ATOM 224 C ASP A 16 0.339 -2.525 -2.574 1.00 0.00 C ATOM 225 O ASP A 16 0.831 -3.340 -1.816 1.00 0.00 O ATOM 226 CB ASP A 16 2.008 -2.615 -4.439 1.00 0.00 C ATOM 227 CG ASP A 16 2.350 -3.725 -5.436 1.00 0.00 C ATOM 228 OD1 ASP A 16 2.060 -3.550 -6.609 1.00 0.00 O ATOM 229 OD2 ASP A 16 2.894 -4.730 -5.010 1.00 0.00 O ATOM 0 H ASP A 16 0.428 -0.775 -5.085 1.00 0.00 H new ATOM 0 HA ASP A 16 0.087 -3.613 -4.414 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.261 -1.643 -4.863 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.603 -2.732 -3.533 1.00 0.00 H new ATOM 234 N CYS A 17 -0.344 -1.499 -2.119 1.00 0.00 N ATOM 235 CA CYS A 17 -0.530 -1.315 -0.650 1.00 0.00 C ATOM 236 C CYS A 17 -1.940 -1.742 -0.236 1.00 0.00 C ATOM 237 O CYS A 17 -2.708 -2.243 -1.036 1.00 0.00 O ATOM 238 CB CYS A 17 -0.319 0.155 -0.302 1.00 0.00 C ATOM 239 SG CYS A 17 1.415 0.587 -0.574 1.00 0.00 S ATOM 0 H CYS A 17 -0.778 -0.785 -2.703 1.00 0.00 H new ATOM 0 HA CYS A 17 0.193 -1.932 -0.116 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -0.963 0.783 -0.917 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.593 0.338 0.737 1.00 0.00 H new ATOM 244 N CYS A 18 -2.276 -1.559 1.016 1.00 0.00 N ATOM 245 CA CYS A 18 -3.618 -1.957 1.508 1.00 0.00 C ATOM 246 C CYS A 18 -4.531 -0.729 1.582 1.00 0.00 C ATOM 247 O CYS A 18 -4.163 0.356 1.174 1.00 0.00 O ATOM 248 CB CYS A 18 -3.457 -2.556 2.902 1.00 0.00 C ATOM 249 SG CYS A 18 -3.105 -4.327 2.791 1.00 0.00 S ATOM 0 H CYS A 18 -1.666 -1.146 1.722 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.063 -2.685 0.830 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.649 -2.051 3.431 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.366 -2.395 3.481 1.00 0.00 H new ATOM 254 N GLU A 19 -5.720 -0.899 2.104 1.00 0.00 N ATOM 255 CA GLU A 19 -6.673 0.242 2.213 1.00 0.00 C ATOM 256 C GLU A 19 -6.105 1.301 3.156 1.00 0.00 C ATOM 257 O GLU A 19 -6.101 2.480 2.857 1.00 0.00 O ATOM 258 CB GLU A 19 -8.004 -0.271 2.766 1.00 0.00 C ATOM 259 CG GLU A 19 -9.163 0.466 2.091 1.00 0.00 C ATOM 260 CD GLU A 19 -9.532 1.700 2.915 1.00 0.00 C ATOM 261 OE1 GLU A 19 -8.690 2.573 3.051 1.00 0.00 O ATOM 262 OE2 GLU A 19 -10.653 1.752 3.396 1.00 0.00 O ATOM 0 H GLU A 19 -6.072 -1.787 2.461 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.826 0.685 1.229 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.092 -1.343 2.592 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.043 -0.119 3.845 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -8.881 0.762 1.081 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -10.025 -0.195 2.001 1.00 0.00 H new ATOM 269 N LEU A 20 -5.627 0.880 4.294 1.00 0.00 N ATOM 270 CA LEU A 20 -5.051 1.844 5.283 1.00 0.00 C ATOM 271 C LEU A 20 -3.892 2.625 4.651 1.00 0.00 C ATOM 272 O LEU A 20 -3.533 3.692 5.112 1.00 0.00 O ATOM 273 CB LEU A 20 -4.541 1.079 6.508 1.00 0.00 C ATOM 274 CG LEU A 20 -3.551 -0.010 6.067 1.00 0.00 C ATOM 275 CD1 LEU A 20 -2.323 0.006 6.981 1.00 0.00 C ATOM 276 CD2 LEU A 20 -4.223 -1.384 6.150 1.00 0.00 C ATOM 0 H LEU A 20 -5.609 -0.097 4.586 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.829 2.545 5.585 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.055 1.766 7.201 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.378 0.628 7.041 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.243 0.185 5.040 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.624 -0.768 6.664 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.838 0.980 6.921 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.632 -0.183 8.009 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.518 -2.154 5.836 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.535 -1.575 7.177 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.095 -1.403 5.496 1.00 0.00 H new ATOM 288 N THR A 21 -3.312 2.104 3.602 1.00 0.00 N ATOM 289 CA THR A 21 -2.183 2.809 2.933 1.00 0.00 C ATOM 290 C THR A 21 -2.451 2.849 1.422 1.00 0.00 C ATOM 291 O THR A 21 -2.152 1.897 0.732 1.00 0.00 O ATOM 292 CB THR A 21 -0.880 2.049 3.197 1.00 0.00 C ATOM 293 OG1 THR A 21 -1.085 0.664 2.951 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.453 2.255 4.651 1.00 0.00 C ATOM 0 H THR A 21 -3.575 1.214 3.178 1.00 0.00 H new ATOM 0 HA THR A 21 -2.095 3.823 3.323 1.00 0.00 H new ATOM 0 HB THR A 21 -0.098 2.424 2.536 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.390 0.145 3.406 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.474 1.714 4.838 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.297 3.318 4.837 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.232 1.881 5.315 1.00 0.00 H new ATOM 302 N PRO A 22 -3.019 3.934 0.938 1.00 0.00 N ATOM 303 CA PRO A 22 -3.350 4.107 -0.505 1.00 0.00 C ATOM 304 C PRO A 22 -2.176 4.722 -1.280 1.00 0.00 C ATOM 305 O PRO A 22 -2.317 5.082 -2.434 1.00 0.00 O ATOM 306 CB PRO A 22 -4.541 5.054 -0.471 1.00 0.00 C ATOM 307 CG PRO A 22 -4.461 5.836 0.832 1.00 0.00 C ATOM 308 CD PRO A 22 -3.421 5.153 1.724 1.00 0.00 C ATOM 0 HA PRO A 22 -3.562 3.165 -1.010 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.519 5.729 -1.326 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.476 4.497 -0.528 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.179 6.871 0.640 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.433 5.857 1.325 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.568 5.805 1.916 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.840 4.884 2.693 1.00 0.00 H new ATOM 316 N VAL A 23 -1.022 4.843 -0.664 1.00 0.00 N ATOM 317 CA VAL A 23 0.145 5.432 -1.386 1.00 0.00 C ATOM 318 C VAL A 23 1.354 4.517 -1.253 1.00 0.00 C ATOM 319 O VAL A 23 1.510 3.802 -0.282 1.00 0.00 O ATOM 320 CB VAL A 23 0.485 6.799 -0.792 1.00 0.00 C ATOM 321 CG1 VAL A 23 1.583 7.467 -1.626 1.00 0.00 C ATOM 322 CG2 VAL A 23 -0.759 7.682 -0.803 1.00 0.00 C ATOM 0 H VAL A 23 -0.842 4.561 0.300 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.113 5.543 -2.439 1.00 0.00 H new ATOM 0 HB VAL A 23 0.835 6.668 0.232 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.822 8.441 -1.199 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.475 6.840 -1.622 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.234 7.596 -2.651 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.517 8.657 -0.380 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.107 7.808 -1.828 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.543 7.213 -0.209 1.00 0.00 H new ATOM 332 N CYS A 24 2.213 4.550 -2.230 1.00 0.00 N ATOM 333 CA CYS A 24 3.433 3.709 -2.200 1.00 0.00 C ATOM 334 C CYS A 24 4.611 4.578 -2.641 1.00 0.00 C ATOM 335 O CYS A 24 4.918 4.669 -3.816 1.00 0.00 O ATOM 336 CB CYS A 24 3.246 2.531 -3.157 1.00 0.00 C ATOM 337 SG CYS A 24 4.739 1.505 -3.199 1.00 0.00 S ATOM 0 H CYS A 24 2.117 5.135 -3.060 1.00 0.00 H new ATOM 0 HA CYS A 24 3.620 3.318 -1.200 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.393 1.930 -2.841 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.023 2.900 -4.158 1.00 0.00 H new ATOM 342 N LYS A 25 5.265 5.218 -1.709 1.00 0.00 N ATOM 343 CA LYS A 25 6.423 6.090 -2.075 1.00 0.00 C ATOM 344 C LYS A 25 7.701 5.500 -1.509 1.00 0.00 C ATOM 345 O LYS A 25 7.721 4.924 -0.443 1.00 0.00 O ATOM 346 CB LYS A 25 6.224 7.500 -1.526 1.00 0.00 C ATOM 347 CG LYS A 25 7.372 8.410 -1.986 1.00 0.00 C ATOM 348 CD LYS A 25 6.822 9.792 -2.351 1.00 0.00 C ATOM 349 CE LYS A 25 6.414 10.533 -1.076 1.00 0.00 C ATOM 350 NZ LYS A 25 7.538 11.401 -0.626 1.00 0.00 N ATOM 0 H LYS A 25 5.050 5.176 -0.713 1.00 0.00 H new ATOM 0 HA LYS A 25 6.493 6.144 -3.161 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.271 7.902 -1.870 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.185 7.473 -0.437 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.116 8.502 -1.194 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.875 7.970 -2.847 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.576 10.364 -2.891 1.00 0.00 H new ATOM 0 HD3 LYS A 25 5.964 9.690 -3.015 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.526 11.137 -1.262 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.156 9.819 -0.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.262 11.905 0.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.374 10.814 -0.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.764 12.091 -1.371 1.00 0.00 H new ATOM 364 N ARG A 26 8.772 5.657 -2.230 1.00 0.00 N ATOM 365 CA ARG A 26 10.086 5.113 -1.780 1.00 0.00 C ATOM 366 C ARG A 26 9.961 3.595 -1.573 1.00 0.00 C ATOM 367 O ARG A 26 10.637 3.013 -0.746 1.00 0.00 O ATOM 368 CB ARG A 26 10.487 5.787 -0.467 1.00 0.00 C ATOM 369 CG ARG A 26 11.995 6.050 -0.455 1.00 0.00 C ATOM 370 CD ARG A 26 12.750 4.729 -0.296 1.00 0.00 C ATOM 371 NE ARG A 26 12.298 4.044 0.955 1.00 0.00 N ATOM 372 CZ ARG A 26 12.703 2.826 1.256 1.00 0.00 C ATOM 373 NH1 ARG A 26 13.520 2.159 0.474 1.00 0.00 N ATOM 374 NH2 ARG A 26 12.283 2.271 2.360 1.00 0.00 N ATOM 0 H ARG A 26 8.796 6.146 -3.125 1.00 0.00 H new ATOM 0 HA ARG A 26 10.849 5.311 -2.533 1.00 0.00 H new ATOM 0 HB2 ARG A 26 9.945 6.725 -0.349 1.00 0.00 H new ATOM 0 HB3 ARG A 26 10.213 5.153 0.376 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.295 6.542 -1.380 1.00 0.00 H new ATOM 0 HG3 ARG A 26 12.249 6.725 0.362 1.00 0.00 H new ATOM 0 HD2 ARG A 26 12.570 4.089 -1.159 1.00 0.00 H new ATOM 0 HD3 ARG A 26 13.823 4.914 -0.255 1.00 0.00 H new ATOM 0 HE ARG A 26 11.663 4.530 1.588 1.00 0.00 H new ATOM 0 HH11 ARG A 26 13.857 2.582 -0.391 1.00 0.00 H new ATOM 0 HH12 ARG A 26 13.817 1.218 0.731 1.00 0.00 H new ATOM 0 HH21 ARG A 26 11.650 2.779 2.977 1.00 0.00 H new ATOM 0 HH22 ARG A 26 12.588 1.329 2.606 1.00 0.00 H new ATOM 388 N GLY A 27 9.087 2.958 -2.318 1.00 0.00 N ATOM 389 CA GLY A 27 8.898 1.482 -2.171 1.00 0.00 C ATOM 390 C GLY A 27 8.401 1.174 -0.758 1.00 0.00 C ATOM 391 O GLY A 27 8.712 0.143 -0.192 1.00 0.00 O ATOM 0 H GLY A 27 8.496 3.400 -3.022 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.181 1.121 -2.908 1.00 0.00 H new ATOM 0 HA3 GLY A 27 9.838 0.963 -2.359 1.00 0.00 H new ATOM 395 N SER A 28 7.629 2.064 -0.188 1.00 0.00 N ATOM 396 CA SER A 28 7.108 1.847 1.185 1.00 0.00 C ATOM 397 C SER A 28 5.665 2.340 1.252 1.00 0.00 C ATOM 398 O SER A 28 5.357 3.459 0.877 1.00 0.00 O ATOM 399 CB SER A 28 7.963 2.624 2.187 1.00 0.00 C ATOM 400 OG SER A 28 9.067 1.821 2.583 1.00 0.00 O ATOM 0 H SER A 28 7.338 2.939 -0.624 1.00 0.00 H new ATOM 0 HA SER A 28 7.146 0.786 1.430 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.316 3.553 1.738 1.00 0.00 H new ATOM 0 HB3 SER A 28 7.366 2.897 3.057 1.00 0.00 H new ATOM 0 HG SER A 28 9.242 1.144 1.897 1.00 0.00 H new ATOM 406 N CYS A 29 4.783 1.504 1.717 1.00 0.00 N ATOM 407 CA CYS A 29 3.347 1.891 1.811 1.00 0.00 C ATOM 408 C CYS A 29 3.168 2.996 2.853 1.00 0.00 C ATOM 409 O CYS A 29 3.832 3.019 3.872 1.00 0.00 O ATOM 410 CB CYS A 29 2.521 0.673 2.227 1.00 0.00 C ATOM 411 SG CYS A 29 2.399 -0.471 0.834 1.00 0.00 S ATOM 0 H CYS A 29 4.996 0.560 2.039 1.00 0.00 H new ATOM 0 HA CYS A 29 3.013 2.255 0.840 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.986 0.178 3.079 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.526 0.985 2.544 1.00 0.00 H new ATOM 416 N VAL A 30 2.261 3.904 2.603 1.00 0.00 N ATOM 417 CA VAL A 30 2.007 5.010 3.567 1.00 0.00 C ATOM 418 C VAL A 30 0.544 5.447 3.455 1.00 0.00 C ATOM 419 O VAL A 30 -0.089 5.284 2.422 1.00 0.00 O ATOM 420 CB VAL A 30 2.930 6.193 3.255 1.00 0.00 C ATOM 421 CG1 VAL A 30 4.384 5.778 3.485 1.00 0.00 C ATOM 422 CG2 VAL A 30 2.750 6.619 1.796 1.00 0.00 C ATOM 0 H VAL A 30 1.681 3.925 1.764 1.00 0.00 H new ATOM 0 HA VAL A 30 2.208 4.665 4.581 1.00 0.00 H new ATOM 0 HB VAL A 30 2.678 7.028 3.909 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.042 6.619 3.263 1.00 0.00 H new ATOM 0 HG12 VAL A 30 4.517 5.478 4.524 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.631 4.942 2.831 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.408 7.460 1.579 1.00 0.00 H new ATOM 0 HG22 VAL A 30 2.999 5.785 1.140 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.715 6.916 1.629 1.00 0.00 H new ATOM 432 N SER A 31 0.005 5.996 4.515 1.00 0.00 N ATOM 433 CA SER A 31 -1.416 6.447 4.494 1.00 0.00 C ATOM 434 C SER A 31 -1.474 7.938 4.146 1.00 0.00 C ATOM 435 O SER A 31 -2.188 8.704 4.765 1.00 0.00 O ATOM 436 CB SER A 31 -2.041 6.214 5.871 1.00 0.00 C ATOM 437 OG SER A 31 -1.441 5.074 6.472 1.00 0.00 O ATOM 0 H SER A 31 0.493 6.151 5.397 1.00 0.00 H new ATOM 0 HA SER A 31 -1.969 5.881 3.744 1.00 0.00 H new ATOM 0 HB2 SER A 31 -1.896 7.091 6.502 1.00 0.00 H new ATOM 0 HB3 SER A 31 -3.116 6.065 5.775 1.00 0.00 H new ATOM 0 HG SER A 31 -1.938 4.269 6.216 1.00 0.00 H new ATOM 443 N SER A 32 -0.722 8.352 3.154 1.00 0.00 N ATOM 444 CA SER A 32 -0.716 9.791 2.745 1.00 0.00 C ATOM 445 C SER A 32 -0.376 10.682 3.949 1.00 0.00 C ATOM 446 O SER A 32 0.226 10.178 4.882 1.00 0.00 O ATOM 447 CB SER A 32 -2.091 10.170 2.181 1.00 0.00 C ATOM 448 OG SER A 32 -2.982 10.488 3.243 1.00 0.00 O ATOM 449 OXT SER A 32 -0.724 11.850 3.913 1.00 0.00 O ATOM 0 H SER A 32 -0.108 7.749 2.607 1.00 0.00 H new ATOM 0 HA SER A 32 0.042 9.941 1.976 1.00 0.00 H new ATOM 0 HB2 SER A 32 -1.995 11.022 1.509 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.492 9.344 1.594 1.00 0.00 H new ATOM 0 HG SER A 32 -3.119 9.696 3.803 1.00 0.00 H new TER 455 SER A 32