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+ -147:sc= -1.31 (180deg=-3.21!) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= -0.2 USER MOD Single : A 14 ASN : amide:sc= 0.137 K(o=0.14,f=-2.5) USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.0066 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot -52:sc= 1.06 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -13.010 -8.446 3.342 1.00 0.00 N ATOM 2 CA LEU A 1 -13.078 -7.277 2.418 1.00 0.00 C ATOM 3 C LEU A 1 -11.882 -7.312 1.466 1.00 0.00 C ATOM 4 O LEU A 1 -10.759 -7.540 1.874 1.00 0.00 O ATOM 5 CB LEU A 1 -13.047 -5.982 3.233 1.00 0.00 C ATOM 6 CG LEU A 1 -14.394 -5.783 3.928 1.00 0.00 C ATOM 7 CD1 LEU A 1 -14.373 -6.476 5.292 1.00 0.00 C ATOM 8 CD2 LEU A 1 -14.653 -4.287 4.120 1.00 0.00 C ATOM 0 H1 LEU A 1 -13.973 -8.762 3.574 1.00 0.00 H new ATOM 0 H2 LEU A 1 -12.493 -9.222 2.882 1.00 0.00 H new ATOM 0 H3 LEU A 1 -12.516 -8.170 4.215 1.00 0.00 H new ATOM 0 HA LEU A 1 -14.002 -7.320 1.841 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -12.247 -6.025 3.972 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -12.834 -5.135 2.581 1.00 0.00 H new ATOM 0 HG LEU A 1 -15.186 -6.213 3.315 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -15.334 -6.334 5.787 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -14.189 -7.542 5.156 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -13.581 -6.047 5.906 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -15.613 -4.145 4.616 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -13.861 -3.856 4.733 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -14.669 -3.793 3.149 1.00 0.00 H new ATOM 22 N LEU A 2 -12.116 -7.086 0.197 1.00 0.00 N ATOM 23 CA LEU A 2 -10.999 -7.105 -0.791 1.00 0.00 C ATOM 24 C LEU A 2 -10.355 -5.717 -0.860 1.00 0.00 C ATOM 25 O LEU A 2 -10.686 -4.911 -1.710 1.00 0.00 O ATOM 26 CB LEU A 2 -11.547 -7.488 -2.171 1.00 0.00 C ATOM 27 CG LEU A 2 -10.528 -8.367 -2.900 1.00 0.00 C ATOM 28 CD1 LEU A 2 -10.732 -9.828 -2.494 1.00 0.00 C ATOM 29 CD2 LEU A 2 -10.723 -8.226 -4.410 1.00 0.00 C ATOM 0 H LEU A 2 -13.036 -6.889 -0.196 1.00 0.00 H new ATOM 0 HA LEU A 2 -10.251 -7.835 -0.483 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.492 -8.021 -2.064 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -11.752 -6.590 -2.754 1.00 0.00 H new ATOM 0 HG LEU A 2 -9.519 -8.053 -2.632 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -10.007 -10.455 -3.013 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.594 -9.929 -1.417 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.741 -10.143 -2.762 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.998 -8.852 -4.930 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -11.732 -8.541 -4.678 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -10.579 -7.185 -4.700 1.00 0.00 H new ATOM 41 N ALA A 3 -9.437 -5.436 0.030 1.00 0.00 N ATOM 42 CA ALA A 3 -8.764 -4.105 0.027 1.00 0.00 C ATOM 43 C ALA A 3 -7.426 -4.207 0.764 1.00 0.00 C ATOM 44 O ALA A 3 -7.037 -3.312 1.490 1.00 0.00 O ATOM 45 CB ALA A 3 -9.658 -3.080 0.727 1.00 0.00 C ATOM 0 H ALA A 3 -9.125 -6.075 0.761 1.00 0.00 H new ATOM 0 HA ALA A 3 -8.587 -3.789 -1.001 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -9.167 -2.107 0.725 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -10.609 -3.007 0.200 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -9.836 -3.395 1.755 1.00 0.00 H new ATOM 51 N CYS A 4 -6.721 -5.295 0.576 1.00 0.00 N ATOM 52 CA CYS A 4 -5.404 -5.473 1.253 1.00 0.00 C ATOM 53 C CYS A 4 -4.801 -6.806 0.806 1.00 0.00 C ATOM 54 O CYS A 4 -5.147 -7.857 1.313 1.00 0.00 O ATOM 55 CB CYS A 4 -5.599 -5.467 2.777 1.00 0.00 C ATOM 56 SG CYS A 4 -4.004 -5.649 3.627 1.00 0.00 S ATOM 0 H CYS A 4 -7.005 -6.071 -0.022 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.733 -4.657 0.985 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -6.077 -4.537 3.084 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -6.266 -6.279 3.067 1.00 0.00 H new ATOM 61 N LEU A 5 -3.912 -6.764 -0.149 1.00 0.00 N ATOM 62 CA LEU A 5 -3.285 -8.021 -0.655 1.00 0.00 C ATOM 63 C LEU A 5 -1.987 -8.324 0.108 1.00 0.00 C ATOM 64 O LEU A 5 -1.473 -9.426 0.037 1.00 0.00 O ATOM 65 CB LEU A 5 -2.970 -7.868 -2.146 1.00 0.00 C ATOM 66 CG LEU A 5 -2.112 -6.613 -2.376 1.00 0.00 C ATOM 67 CD1 LEU A 5 -0.973 -6.940 -3.345 1.00 0.00 C ATOM 68 CD2 LEU A 5 -2.979 -5.497 -2.970 1.00 0.00 C ATOM 0 H LEU A 5 -3.591 -5.909 -0.603 1.00 0.00 H new ATOM 0 HA LEU A 5 -3.983 -8.844 -0.503 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.442 -8.751 -2.507 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -3.896 -7.795 -2.716 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.697 -6.283 -1.424 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.366 -6.049 -3.507 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -0.352 -7.731 -2.923 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.389 -7.273 -4.296 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -2.368 -4.609 -3.132 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -3.397 -5.828 -3.921 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -3.789 -5.259 -2.280 1.00 0.00 H new ATOM 80 N PHE A 6 -1.446 -7.368 0.829 1.00 0.00 N ATOM 81 CA PHE A 6 -0.180 -7.625 1.579 1.00 0.00 C ATOM 82 C PHE A 6 -0.373 -7.271 3.060 1.00 0.00 C ATOM 83 O PHE A 6 -0.600 -8.136 3.885 1.00 0.00 O ATOM 84 CB PHE A 6 0.947 -6.771 0.972 1.00 0.00 C ATOM 85 CG PHE A 6 1.974 -7.664 0.312 1.00 0.00 C ATOM 86 CD1 PHE A 6 1.588 -8.536 -0.712 1.00 0.00 C ATOM 87 CD2 PHE A 6 3.310 -7.617 0.726 1.00 0.00 C ATOM 88 CE1 PHE A 6 2.541 -9.362 -1.323 1.00 0.00 C ATOM 89 CE2 PHE A 6 4.261 -8.443 0.117 1.00 0.00 C ATOM 90 CZ PHE A 6 3.876 -9.315 -0.909 1.00 0.00 C ATOM 0 H PHE A 6 -1.827 -6.427 0.928 1.00 0.00 H new ATOM 0 HA PHE A 6 0.085 -8.680 1.504 1.00 0.00 H new ATOM 0 HB2 PHE A 6 0.534 -6.076 0.241 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.420 -6.172 1.750 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.557 -8.572 -1.031 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.607 -6.943 1.516 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.244 -10.035 -2.114 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.292 -8.408 0.438 1.00 0.00 H new ATOM 0 HZ PHE A 6 4.610 -9.951 -1.381 1.00 0.00 H new ATOM 100 N GLY A 7 -0.280 -6.010 3.402 1.00 0.00 N ATOM 101 CA GLY A 7 -0.454 -5.599 4.825 1.00 0.00 C ATOM 102 C GLY A 7 0.913 -5.297 5.441 1.00 0.00 C ATOM 103 O GLY A 7 1.118 -5.465 6.629 1.00 0.00 O ATOM 0 H GLY A 7 -0.090 -5.246 2.753 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.094 -4.718 4.884 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.950 -6.392 5.385 1.00 0.00 H new ATOM 107 N ASN A 8 1.850 -4.852 4.642 1.00 0.00 N ATOM 108 CA ASN A 8 3.209 -4.535 5.171 1.00 0.00 C ATOM 109 C ASN A 8 3.583 -3.104 4.781 1.00 0.00 C ATOM 110 O ASN A 8 2.774 -2.369 4.248 1.00 0.00 O ATOM 111 CB ASN A 8 4.229 -5.510 4.579 1.00 0.00 C ATOM 112 CG ASN A 8 4.420 -6.692 5.531 1.00 0.00 C ATOM 113 OD1 ASN A 8 3.955 -7.783 5.264 1.00 0.00 O ATOM 114 ND2 ASN A 8 5.087 -6.521 6.640 1.00 0.00 N ATOM 0 H ASN A 8 1.730 -4.694 3.641 1.00 0.00 H new ATOM 0 HA ASN A 8 3.208 -4.629 6.257 1.00 0.00 H new ATOM 0 HB2 ASN A 8 3.887 -5.865 3.607 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.180 -5.003 4.417 1.00 0.00 H new ATOM 0 HD21 ASN A 8 5.218 -7.303 7.282 1.00 0.00 H new ATOM 0 HD22 ASN A 8 5.477 -5.606 6.864 1.00 0.00 H new ATOM 121 N GLY A 9 4.802 -2.704 5.044 1.00 0.00 N ATOM 122 CA GLY A 9 5.231 -1.319 4.689 1.00 0.00 C ATOM 123 C GLY A 9 6.150 -1.348 3.464 1.00 0.00 C ATOM 124 O GLY A 9 6.923 -0.435 3.243 1.00 0.00 O ATOM 0 H GLY A 9 5.518 -3.278 5.489 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.357 -0.701 4.483 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.751 -0.864 5.532 1.00 0.00 H new ATOM 128 N ARG A 10 6.068 -2.383 2.662 1.00 0.00 N ATOM 129 CA ARG A 10 6.932 -2.468 1.446 1.00 0.00 C ATOM 130 C ARG A 10 6.049 -2.705 0.222 1.00 0.00 C ATOM 131 O ARG A 10 5.189 -3.567 0.227 1.00 0.00 O ATOM 132 CB ARG A 10 7.918 -3.630 1.598 1.00 0.00 C ATOM 133 CG ARG A 10 8.683 -3.485 2.916 1.00 0.00 C ATOM 134 CD ARG A 10 10.125 -3.960 2.726 1.00 0.00 C ATOM 135 NE ARG A 10 10.814 -4.006 4.051 1.00 0.00 N ATOM 136 CZ ARG A 10 12.128 -4.068 4.141 1.00 0.00 C ATOM 137 NH1 ARG A 10 12.891 -4.090 3.071 1.00 0.00 N ATOM 138 NH2 ARG A 10 12.686 -4.109 5.320 1.00 0.00 N ATOM 0 H ARG A 10 5.438 -3.173 2.799 1.00 0.00 H new ATOM 0 HA ARG A 10 7.488 -1.538 1.325 1.00 0.00 H new ATOM 0 HB2 ARG A 10 7.383 -4.579 1.579 1.00 0.00 H new ATOM 0 HB3 ARG A 10 8.615 -3.641 0.760 1.00 0.00 H new ATOM 0 HG2 ARG A 10 8.672 -2.445 3.242 1.00 0.00 H new ATOM 0 HG3 ARG A 10 8.197 -4.069 3.697 1.00 0.00 H new ATOM 0 HD2 ARG A 10 10.136 -4.947 2.264 1.00 0.00 H new ATOM 0 HD3 ARG A 10 10.655 -3.287 2.052 1.00 0.00 H new ATOM 0 HE ARG A 10 10.256 -3.989 4.904 1.00 0.00 H new ATOM 0 HH11 ARG A 10 12.469 -4.059 2.143 1.00 0.00 H new ATOM 0 HH12 ARG A 10 13.905 -4.138 3.169 1.00 0.00 H new ATOM 0 HH21 ARG A 10 12.107 -4.093 6.159 1.00 0.00 H new ATOM 0 HH22 ARG A 10 13.702 -4.157 5.402 1.00 0.00 H new ATOM 152 N CYS A 11 6.240 -1.937 -0.822 1.00 0.00 N ATOM 153 CA CYS A 11 5.395 -2.109 -2.044 1.00 0.00 C ATOM 154 C CYS A 11 6.172 -1.717 -3.298 1.00 0.00 C ATOM 155 O CYS A 11 7.311 -1.295 -3.243 1.00 0.00 O ATOM 156 CB CYS A 11 4.150 -1.213 -1.954 1.00 0.00 C ATOM 157 SG CYS A 11 4.611 0.458 -1.421 1.00 0.00 S ATOM 0 H CYS A 11 6.943 -1.200 -0.881 1.00 0.00 H new ATOM 0 HA CYS A 11 5.105 -3.158 -2.103 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.655 -1.169 -2.924 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.436 -1.642 -1.251 1.00 0.00 H new ATOM 162 N SER A 12 5.529 -1.835 -4.426 1.00 0.00 N ATOM 163 CA SER A 12 6.167 -1.455 -5.720 1.00 0.00 C ATOM 164 C SER A 12 5.236 -0.504 -6.489 1.00 0.00 C ATOM 165 O SER A 12 5.478 -0.185 -7.637 1.00 0.00 O ATOM 166 CB SER A 12 6.416 -2.712 -6.555 1.00 0.00 C ATOM 167 OG SER A 12 7.467 -3.466 -5.964 1.00 0.00 O ATOM 0 H SER A 12 4.574 -2.184 -4.508 1.00 0.00 H new ATOM 0 HA SER A 12 7.116 -0.956 -5.525 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.508 -3.312 -6.610 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.679 -2.438 -7.577 1.00 0.00 H new ATOM 0 HG SER A 12 7.629 -4.274 -6.495 1.00 0.00 H new ATOM 173 N SER A 13 4.171 -0.048 -5.864 1.00 0.00 N ATOM 174 CA SER A 13 3.223 0.877 -6.543 1.00 0.00 C ATOM 175 C SER A 13 2.099 1.219 -5.561 1.00 0.00 C ATOM 176 O SER A 13 1.931 0.562 -4.552 1.00 0.00 O ATOM 177 CB SER A 13 2.645 0.196 -7.784 1.00 0.00 C ATOM 178 OG SER A 13 1.450 0.858 -8.181 1.00 0.00 O ATOM 0 H SER A 13 3.923 -0.284 -4.903 1.00 0.00 H new ATOM 0 HA SER A 13 3.736 1.788 -6.852 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.372 0.220 -8.596 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.438 -0.853 -7.572 1.00 0.00 H new ATOM 0 HG SER A 13 1.083 0.421 -8.977 1.00 0.00 H new ATOM 184 N ASN A 14 1.345 2.251 -5.837 1.00 0.00 N ATOM 185 CA ASN A 14 0.240 2.651 -4.913 1.00 0.00 C ATOM 186 C ASN A 14 -0.765 1.502 -4.761 1.00 0.00 C ATOM 187 O ASN A 14 -1.246 1.231 -3.676 1.00 0.00 O ATOM 188 CB ASN A 14 -0.474 3.879 -5.478 1.00 0.00 C ATOM 189 CG ASN A 14 0.279 5.144 -5.062 1.00 0.00 C ATOM 190 OD1 ASN A 14 1.489 5.136 -4.953 1.00 0.00 O ATOM 191 ND2 ASN A 14 -0.390 6.239 -4.823 1.00 0.00 N ATOM 0 H ASN A 14 1.447 2.837 -6.666 1.00 0.00 H new ATOM 0 HA ASN A 14 0.661 2.886 -3.935 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.526 3.815 -6.565 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.500 3.917 -5.112 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.103 7.087 -4.545 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.406 6.246 -4.914 1.00 0.00 H new ATOM 198 N ARG A 15 -1.090 0.834 -5.838 1.00 0.00 N ATOM 199 CA ARG A 15 -2.073 -0.292 -5.760 1.00 0.00 C ATOM 200 C ARG A 15 -1.458 -1.511 -5.063 1.00 0.00 C ATOM 201 O ARG A 15 -2.151 -2.460 -4.743 1.00 0.00 O ATOM 202 CB ARG A 15 -2.519 -0.671 -7.178 1.00 0.00 C ATOM 203 CG ARG A 15 -3.995 -0.316 -7.375 1.00 0.00 C ATOM 204 CD ARG A 15 -4.869 -1.449 -6.832 1.00 0.00 C ATOM 205 NE ARG A 15 -6.263 -0.947 -6.625 1.00 0.00 N ATOM 206 CZ ARG A 15 -7.093 -0.787 -7.636 1.00 0.00 C ATOM 207 NH1 ARG A 15 -6.736 -1.059 -8.871 1.00 0.00 N ATOM 208 NH2 ARG A 15 -8.301 -0.348 -7.405 1.00 0.00 N ATOM 0 H ARG A 15 -0.718 1.019 -6.769 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.933 0.033 -5.175 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.909 -0.145 -7.913 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.368 -1.738 -7.343 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.228 0.616 -6.860 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.204 -0.156 -8.433 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.872 -2.287 -7.530 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.461 -1.819 -5.892 1.00 0.00 H new ATOM 0 HE ARG A 15 -6.578 -0.724 -5.681 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -5.796 -1.403 -9.066 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.399 -0.926 -9.635 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -8.592 -0.133 -6.451 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -8.954 -0.220 -8.178 1.00 0.00 H new ATOM 222 N ASP A 16 -0.176 -1.496 -4.818 1.00 0.00 N ATOM 223 CA ASP A 16 0.476 -2.650 -4.134 1.00 0.00 C ATOM 224 C ASP A 16 0.290 -2.537 -2.611 1.00 0.00 C ATOM 225 O ASP A 16 0.743 -3.389 -1.868 1.00 0.00 O ATOM 226 CB ASP A 16 1.972 -2.642 -4.466 1.00 0.00 C ATOM 227 CG ASP A 16 2.289 -3.752 -5.472 1.00 0.00 C ATOM 228 OD1 ASP A 16 2.138 -3.510 -6.658 1.00 0.00 O ATOM 229 OD2 ASP A 16 2.675 -4.824 -5.039 1.00 0.00 O ATOM 0 H ASP A 16 0.451 -0.730 -5.063 1.00 0.00 H new ATOM 0 HA ASP A 16 0.020 -3.579 -4.477 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.257 -1.674 -4.878 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.556 -2.786 -3.557 1.00 0.00 H new ATOM 234 N CYS A 17 -0.360 -1.497 -2.137 1.00 0.00 N ATOM 235 CA CYS A 17 -0.552 -1.342 -0.665 1.00 0.00 C ATOM 236 C CYS A 17 -1.962 -1.792 -0.271 1.00 0.00 C ATOM 237 O CYS A 17 -2.737 -2.234 -1.099 1.00 0.00 O ATOM 238 CB CYS A 17 -0.358 0.123 -0.283 1.00 0.00 C ATOM 239 SG CYS A 17 1.375 0.583 -0.524 1.00 0.00 S ATOM 0 H CYS A 17 -0.763 -0.754 -2.707 1.00 0.00 H new ATOM 0 HA CYS A 17 0.177 -1.959 -0.140 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.002 0.757 -0.892 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.646 0.280 0.756 1.00 0.00 H new ATOM 244 N CYS A 18 -2.287 -1.697 0.993 1.00 0.00 N ATOM 245 CA CYS A 18 -3.623 -2.124 1.467 1.00 0.00 C ATOM 246 C CYS A 18 -4.549 -0.910 1.592 1.00 0.00 C ATOM 247 O CYS A 18 -4.203 0.190 1.204 1.00 0.00 O ATOM 248 CB CYS A 18 -3.449 -2.776 2.833 1.00 0.00 C ATOM 249 SG CYS A 18 -2.737 -4.427 2.634 1.00 0.00 S ATOM 0 H CYS A 18 -1.670 -1.336 1.721 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.066 -2.826 0.760 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.801 -2.163 3.459 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.412 -2.843 3.340 1.00 0.00 H new ATOM 254 N GLU A 19 -5.725 -1.109 2.132 1.00 0.00 N ATOM 255 CA GLU A 19 -6.689 0.017 2.292 1.00 0.00 C ATOM 256 C GLU A 19 -6.109 1.054 3.251 1.00 0.00 C ATOM 257 O GLU A 19 -6.114 2.241 2.981 1.00 0.00 O ATOM 258 CB GLU A 19 -8.001 -0.528 2.861 1.00 0.00 C ATOM 259 CG GLU A 19 -9.183 0.218 2.237 1.00 0.00 C ATOM 260 CD GLU A 19 -10.492 -0.347 2.791 1.00 0.00 C ATOM 261 OE1 GLU A 19 -10.735 -0.173 3.974 1.00 0.00 O ATOM 262 OE2 GLU A 19 -11.229 -0.943 2.024 1.00 0.00 O ATOM 0 H GLU A 19 -6.059 -2.011 2.471 1.00 0.00 H new ATOM 0 HA GLU A 19 -6.872 0.485 1.325 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -8.082 -1.595 2.655 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -8.015 -0.410 3.945 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.112 1.283 2.458 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.160 0.115 1.152 1.00 0.00 H new ATOM 269 N LEU A 20 -5.611 0.606 4.369 1.00 0.00 N ATOM 270 CA LEU A 20 -5.020 1.545 5.372 1.00 0.00 C ATOM 271 C LEU A 20 -3.852 2.323 4.748 1.00 0.00 C ATOM 272 O LEU A 20 -3.465 3.366 5.239 1.00 0.00 O ATOM 273 CB LEU A 20 -4.519 0.750 6.582 1.00 0.00 C ATOM 274 CG LEU A 20 -3.585 -0.381 6.117 1.00 0.00 C ATOM 275 CD1 LEU A 20 -2.139 -0.040 6.483 1.00 0.00 C ATOM 276 CD2 LEU A 20 -3.982 -1.692 6.802 1.00 0.00 C ATOM 0 H LEU A 20 -5.586 -0.378 4.636 1.00 0.00 H new ATOM 0 HA LEU A 20 -5.786 2.253 5.689 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -3.990 1.411 7.268 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.364 0.333 7.129 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.671 -0.492 5.036 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -1.481 -0.843 6.152 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -1.850 0.891 5.995 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -2.055 0.076 7.564 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -3.319 -2.491 6.471 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -3.900 -1.577 7.883 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -5.010 -1.942 6.541 1.00 0.00 H new ATOM 288 N THR A 21 -3.298 1.828 3.671 1.00 0.00 N ATOM 289 CA THR A 21 -2.166 2.536 3.007 1.00 0.00 C ATOM 290 C THR A 21 -2.490 2.681 1.513 1.00 0.00 C ATOM 291 O THR A 21 -2.285 1.754 0.758 1.00 0.00 O ATOM 292 CB THR A 21 -0.885 1.714 3.169 1.00 0.00 C ATOM 293 OG1 THR A 21 -1.209 0.330 3.166 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.203 2.079 4.488 1.00 0.00 C ATOM 0 H THR A 21 -3.584 0.958 3.221 1.00 0.00 H new ATOM 0 HA THR A 21 -2.023 3.518 3.458 1.00 0.00 H new ATOM 0 HB THR A 21 -0.208 1.931 2.343 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.390 -0.198 3.268 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.709 1.492 4.601 1.00 0.00 H new ATOM 0 HG22 THR A 21 0.046 3.140 4.487 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.877 1.865 5.317 1.00 0.00 H new ATOM 302 N PRO A 22 -3.002 3.827 1.115 1.00 0.00 N ATOM 303 CA PRO A 22 -3.382 4.105 -0.299 1.00 0.00 C ATOM 304 C PRO A 22 -2.219 4.728 -1.084 1.00 0.00 C ATOM 305 O PRO A 22 -2.382 5.119 -2.225 1.00 0.00 O ATOM 306 CB PRO A 22 -4.534 5.088 -0.150 1.00 0.00 C ATOM 307 CG PRO A 22 -4.369 5.779 1.197 1.00 0.00 C ATOM 308 CD PRO A 22 -3.293 5.020 1.980 1.00 0.00 C ATOM 0 HA PRO A 22 -3.647 3.206 -0.855 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.524 5.818 -0.960 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.491 4.569 -0.201 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.079 6.821 1.060 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.312 5.780 1.745 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.403 5.631 2.133 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.650 4.723 2.966 1.00 0.00 H new ATOM 316 N VAL A 23 -1.050 4.823 -0.492 1.00 0.00 N ATOM 317 CA VAL A 23 0.107 5.419 -1.223 1.00 0.00 C ATOM 318 C VAL A 23 1.312 4.489 -1.133 1.00 0.00 C ATOM 319 O VAL A 23 1.447 3.708 -0.213 1.00 0.00 O ATOM 320 CB VAL A 23 0.470 6.771 -0.606 1.00 0.00 C ATOM 321 CG1 VAL A 23 1.570 7.442 -1.433 1.00 0.00 C ATOM 322 CG2 VAL A 23 -0.762 7.669 -0.591 1.00 0.00 C ATOM 0 H VAL A 23 -0.851 4.515 0.460 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.170 5.557 -2.268 1.00 0.00 H new ATOM 0 HB VAL A 23 0.826 6.615 0.412 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.824 8.404 -0.988 1.00 0.00 H new ATOM 0 HG12 VAL A 23 2.454 6.805 -1.448 1.00 0.00 H new ATOM 0 HG13 VAL A 23 1.216 7.596 -2.453 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.504 8.633 -0.152 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.116 7.818 -1.611 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.548 7.199 0.000 1.00 0.00 H new ATOM 332 N CYS A 24 2.188 4.584 -2.091 1.00 0.00 N ATOM 333 CA CYS A 24 3.404 3.736 -2.096 1.00 0.00 C ATOM 334 C CYS A 24 4.575 4.598 -2.566 1.00 0.00 C ATOM 335 O CYS A 24 4.855 4.687 -3.747 1.00 0.00 O ATOM 336 CB CYS A 24 3.186 2.563 -3.051 1.00 0.00 C ATOM 337 SG CYS A 24 4.671 1.525 -3.133 1.00 0.00 S ATOM 0 H CYS A 24 2.109 5.224 -2.882 1.00 0.00 H new ATOM 0 HA CYS A 24 3.614 3.342 -1.102 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.337 1.967 -2.716 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.941 2.937 -4.045 1.00 0.00 H new ATOM 342 N LYS A 25 5.252 5.236 -1.649 1.00 0.00 N ATOM 343 CA LYS A 25 6.403 6.103 -2.042 1.00 0.00 C ATOM 344 C LYS A 25 7.695 5.509 -1.516 1.00 0.00 C ATOM 345 O LYS A 25 7.745 4.931 -0.451 1.00 0.00 O ATOM 346 CB LYS A 25 6.227 7.512 -1.487 1.00 0.00 C ATOM 347 CG LYS A 25 7.356 8.418 -1.988 1.00 0.00 C ATOM 348 CD LYS A 25 7.232 9.797 -1.337 1.00 0.00 C ATOM 349 CE LYS A 25 6.255 10.655 -2.142 1.00 0.00 C ATOM 350 NZ LYS A 25 6.985 11.336 -3.248 1.00 0.00 N ATOM 0 H LYS A 25 5.060 5.195 -0.648 1.00 0.00 H new ATOM 0 HA LYS A 25 6.441 6.157 -3.130 1.00 0.00 H new ATOM 0 HB2 LYS A 25 5.262 7.915 -1.795 1.00 0.00 H new ATOM 0 HB3 LYS A 25 6.228 7.485 -0.397 1.00 0.00 H new ATOM 0 HG2 LYS A 25 8.324 7.977 -1.749 1.00 0.00 H new ATOM 0 HG3 LYS A 25 7.308 8.511 -3.073 1.00 0.00 H new ATOM 0 HD2 LYS A 25 6.882 9.696 -0.310 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.208 10.280 -1.295 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.457 10.033 -2.548 1.00 0.00 H new ATOM 0 HE3 LYS A 25 5.784 11.394 -1.494 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 6.320 11.919 -3.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 7.731 11.942 -2.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.414 10.623 -3.872 1.00 0.00 H new ATOM 364 N ARG A 26 8.741 5.661 -2.271 1.00 0.00 N ATOM 365 CA ARG A 26 10.068 5.113 -1.862 1.00 0.00 C ATOM 366 C ARG A 26 9.952 3.596 -1.656 1.00 0.00 C ATOM 367 O ARG A 26 10.671 3.011 -0.868 1.00 0.00 O ATOM 368 CB ARG A 26 10.514 5.776 -0.559 1.00 0.00 C ATOM 369 CG ARG A 26 12.038 5.730 -0.466 1.00 0.00 C ATOM 370 CD ARG A 26 12.518 6.741 0.577 1.00 0.00 C ATOM 371 NE ARG A 26 13.813 6.276 1.164 1.00 0.00 N ATOM 372 CZ ARG A 26 14.933 6.305 0.468 1.00 0.00 C ATOM 373 NH1 ARG A 26 14.963 6.740 -0.770 1.00 0.00 N ATOM 374 NH2 ARG A 26 16.039 5.892 1.026 1.00 0.00 N ATOM 0 H ARG A 26 8.738 6.148 -3.167 1.00 0.00 H new ATOM 0 HA ARG A 26 10.803 5.318 -2.641 1.00 0.00 H new ATOM 0 HB2 ARG A 26 10.167 6.809 -0.526 1.00 0.00 H new ATOM 0 HB3 ARG A 26 10.070 5.263 0.294 1.00 0.00 H new ATOM 0 HG2 ARG A 26 12.366 4.727 -0.193 1.00 0.00 H new ATOM 0 HG3 ARG A 26 12.479 5.956 -1.437 1.00 0.00 H new ATOM 0 HD2 ARG A 26 12.646 7.721 0.117 1.00 0.00 H new ATOM 0 HD3 ARG A 26 11.770 6.853 1.362 1.00 0.00 H new ATOM 0 HE ARG A 26 13.830 5.929 2.123 1.00 0.00 H new ATOM 0 HH11 ARG A 26 14.106 7.067 -1.217 1.00 0.00 H new ATOM 0 HH12 ARG A 26 15.843 6.752 -1.285 1.00 0.00 H new ATOM 0 HH21 ARG A 26 16.029 5.553 1.988 1.00 0.00 H new ATOM 0 HH22 ARG A 26 16.913 5.909 0.500 1.00 0.00 H new ATOM 388 N GLY A 27 9.042 2.961 -2.357 1.00 0.00 N ATOM 389 CA GLY A 27 8.862 1.487 -2.207 1.00 0.00 C ATOM 390 C GLY A 27 8.385 1.178 -0.787 1.00 0.00 C ATOM 391 O GLY A 27 8.708 0.148 -0.224 1.00 0.00 O ATOM 0 H GLY A 27 8.415 3.405 -3.028 1.00 0.00 H new ATOM 0 HA2 GLY A 27 8.137 1.122 -2.934 1.00 0.00 H new ATOM 0 HA3 GLY A 27 9.802 0.972 -2.408 1.00 0.00 H new ATOM 395 N SER A 28 7.618 2.067 -0.206 1.00 0.00 N ATOM 396 CA SER A 28 7.116 1.846 1.173 1.00 0.00 C ATOM 397 C SER A 28 5.675 2.342 1.264 1.00 0.00 C ATOM 398 O SER A 28 5.372 3.474 0.928 1.00 0.00 O ATOM 399 CB SER A 28 7.987 2.618 2.165 1.00 0.00 C ATOM 400 OG SER A 28 9.319 2.126 2.101 1.00 0.00 O ATOM 0 H SER A 28 7.319 2.942 -0.637 1.00 0.00 H new ATOM 0 HA SER A 28 7.155 0.783 1.413 1.00 0.00 H new ATOM 0 HB2 SER A 28 7.968 3.683 1.931 1.00 0.00 H new ATOM 0 HB3 SER A 28 7.594 2.507 3.176 1.00 0.00 H new ATOM 0 HG SER A 28 9.881 2.620 2.734 1.00 0.00 H new ATOM 406 N CYS A 29 4.789 1.496 1.709 1.00 0.00 N ATOM 407 CA CYS A 29 3.357 1.895 1.828 1.00 0.00 C ATOM 408 C CYS A 29 3.215 3.008 2.866 1.00 0.00 C ATOM 409 O CYS A 29 3.894 3.020 3.875 1.00 0.00 O ATOM 410 CB CYS A 29 2.526 0.688 2.268 1.00 0.00 C ATOM 411 SG CYS A 29 2.361 -0.471 0.889 1.00 0.00 S ATOM 0 H CYS A 29 4.995 0.540 1.997 1.00 0.00 H new ATOM 0 HA CYS A 29 3.004 2.253 0.861 1.00 0.00 H new ATOM 0 HB2 CYS A 29 3.003 0.195 3.115 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.541 1.014 2.602 1.00 0.00 H new ATOM 416 N VAL A 30 2.329 3.939 2.625 1.00 0.00 N ATOM 417 CA VAL A 30 2.122 5.056 3.589 1.00 0.00 C ATOM 418 C VAL A 30 0.671 5.535 3.506 1.00 0.00 C ATOM 419 O VAL A 30 -0.021 5.298 2.527 1.00 0.00 O ATOM 420 CB VAL A 30 3.069 6.212 3.255 1.00 0.00 C ATOM 421 CG1 VAL A 30 4.515 5.764 3.469 1.00 0.00 C ATOM 422 CG2 VAL A 30 2.879 6.633 1.796 1.00 0.00 C ATOM 0 H VAL A 30 1.737 3.972 1.795 1.00 0.00 H new ATOM 0 HA VAL A 30 2.332 4.706 4.600 1.00 0.00 H new ATOM 0 HB VAL A 30 2.847 7.057 3.906 1.00 0.00 H new ATOM 0 HG11 VAL A 30 5.190 6.586 3.231 1.00 0.00 H new ATOM 0 HG12 VAL A 30 4.654 5.469 4.509 1.00 0.00 H new ATOM 0 HG13 VAL A 30 4.733 4.916 2.819 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.555 7.456 1.564 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.097 5.788 1.142 1.00 0.00 H new ATOM 0 HG23 VAL A 30 1.849 6.955 1.641 1.00 0.00 H new ATOM 432 N SER A 31 0.208 6.207 4.531 1.00 0.00 N ATOM 433 CA SER A 31 -1.194 6.712 4.539 1.00 0.00 C ATOM 434 C SER A 31 -1.221 8.150 4.009 1.00 0.00 C ATOM 435 O SER A 31 -1.827 9.028 4.594 1.00 0.00 O ATOM 436 CB SER A 31 -1.735 6.678 5.970 1.00 0.00 C ATOM 437 OG SER A 31 -2.027 5.335 6.331 1.00 0.00 O ATOM 0 H SER A 31 0.748 6.427 5.368 1.00 0.00 H new ATOM 0 HA SER A 31 -1.815 6.083 3.902 1.00 0.00 H new ATOM 0 HB2 SER A 31 -1.002 7.100 6.658 1.00 0.00 H new ATOM 0 HB3 SER A 31 -2.634 7.290 6.046 1.00 0.00 H new ATOM 0 HG SER A 31 -2.607 4.932 5.651 1.00 0.00 H new ATOM 443 N SER A 32 -0.563 8.393 2.902 1.00 0.00 N ATOM 444 CA SER A 32 -0.537 9.771 2.320 1.00 0.00 C ATOM 445 C SER A 32 0.100 10.740 3.318 1.00 0.00 C ATOM 446 O SER A 32 -0.603 11.188 4.209 1.00 0.00 O ATOM 447 CB SER A 32 -1.964 10.227 2.007 1.00 0.00 C ATOM 448 OG SER A 32 -1.933 11.177 0.950 1.00 0.00 O ATOM 449 OXT SER A 32 1.279 11.016 3.175 1.00 0.00 O ATOM 0 H SER A 32 -0.041 7.693 2.374 1.00 0.00 H new ATOM 0 HA SER A 32 0.049 9.760 1.401 1.00 0.00 H new ATOM 0 HB2 SER A 32 -2.578 9.372 1.724 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.420 10.667 2.894 1.00 0.00 H new ATOM 0 HG SER A 32 -2.846 11.470 0.746 1.00 0.00 H new TER 455 SER A 32