USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 170 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 8 ASN : amide:sc= -0.149 X(o=-0.15,f=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.122 K(o=-0.12,f=-1.5) USER MOD Single : A 18 CYS SG : rot -51:sc= -2.34 USER MOD Single : A 21 THR OG1 : rot 27:sc= -0.0926 USER MOD Single : A 25 LYS NZ :NH3+ -108:sc= -0.0237 (180deg=-0.736) USER MOD Single : A 28 SER OG : rot -57:sc= 1.07 USER MOD ----------------------------------------------------------------- ATOM 80 N PHE A 6 4.187 -5.313 -3.499 1.00 0.00 N ATOM 81 CA PHE A 6 4.608 -6.658 -3.004 1.00 0.00 C ATOM 82 C PHE A 6 3.731 -7.746 -3.632 1.00 0.00 C ATOM 83 O PHE A 6 4.128 -8.404 -4.575 1.00 0.00 O ATOM 84 CB PHE A 6 4.486 -6.703 -1.476 1.00 0.00 C ATOM 85 CG PHE A 6 5.487 -5.754 -0.863 1.00 0.00 C ATOM 86 CD1 PHE A 6 6.838 -6.115 -0.786 1.00 0.00 C ATOM 87 CD2 PHE A 6 5.065 -4.513 -0.373 1.00 0.00 C ATOM 88 CE1 PHE A 6 7.766 -5.233 -0.218 1.00 0.00 C ATOM 89 CE2 PHE A 6 5.993 -3.632 0.195 1.00 0.00 C ATOM 90 CZ PHE A 6 7.344 -3.992 0.272 1.00 0.00 C ATOM 0 HA PHE A 6 5.645 -6.837 -3.287 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.476 -6.428 -1.173 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.662 -7.717 -1.116 1.00 0.00 H new ATOM 0 HD1 PHE A 6 7.164 -7.073 -1.164 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.023 -4.235 -0.433 1.00 0.00 H new ATOM 0 HE1 PHE A 6 8.808 -5.511 -0.158 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.667 -2.675 0.574 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.060 -3.312 0.709 1.00 0.00 H new ATOM 100 N GLY A 7 2.545 -7.940 -3.115 1.00 0.00 N ATOM 101 CA GLY A 7 1.639 -8.985 -3.675 1.00 0.00 C ATOM 102 C GLY A 7 2.060 -10.363 -3.160 1.00 0.00 C ATOM 103 O GLY A 7 1.840 -11.369 -3.809 1.00 0.00 O ATOM 0 H GLY A 7 2.165 -7.417 -2.326 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.608 -8.778 -3.388 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.676 -8.966 -4.764 1.00 0.00 H new ATOM 107 N ASN A 8 2.661 -10.418 -1.997 1.00 0.00 N ATOM 108 CA ASN A 8 3.096 -11.731 -1.436 1.00 0.00 C ATOM 109 C ASN A 8 2.009 -12.306 -0.514 1.00 0.00 C ATOM 110 O ASN A 8 2.220 -13.308 0.146 1.00 0.00 O ATOM 111 CB ASN A 8 4.389 -11.542 -0.641 1.00 0.00 C ATOM 112 CG ASN A 8 5.262 -12.791 -0.779 1.00 0.00 C ATOM 113 OD1 ASN A 8 5.857 -13.018 -1.814 1.00 0.00 O ATOM 114 ND2 ASN A 8 5.365 -13.615 0.226 1.00 0.00 N ATOM 0 H ASN A 8 2.869 -9.608 -1.413 1.00 0.00 H new ATOM 0 HA ASN A 8 3.265 -12.426 -2.258 1.00 0.00 H new ATOM 0 HB2 ASN A 8 4.928 -10.667 -1.005 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.159 -11.360 0.409 1.00 0.00 H new ATOM 0 HD21 ASN A 8 5.945 -14.450 0.143 1.00 0.00 H new ATOM 0 HD22 ASN A 8 4.866 -13.425 1.095 1.00 0.00 H new ATOM 121 N GLY A 9 0.849 -11.693 -0.467 1.00 0.00 N ATOM 122 CA GLY A 9 -0.246 -12.212 0.401 1.00 0.00 C ATOM 123 C GLY A 9 -0.035 -11.802 1.867 1.00 0.00 C ATOM 124 O GLY A 9 -0.862 -12.093 2.712 1.00 0.00 O ATOM 0 H GLY A 9 0.617 -10.853 -0.996 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.205 -11.831 0.048 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.288 -13.299 0.327 1.00 0.00 H new ATOM 128 N ARG A 10 1.050 -11.129 2.185 1.00 0.00 N ATOM 129 CA ARG A 10 1.288 -10.712 3.600 1.00 0.00 C ATOM 130 C ARG A 10 1.562 -9.211 3.649 1.00 0.00 C ATOM 131 O ARG A 10 2.254 -8.670 2.807 1.00 0.00 O ATOM 132 CB ARG A 10 2.495 -11.464 4.166 1.00 0.00 C ATOM 133 CG ARG A 10 3.684 -11.283 3.228 1.00 0.00 C ATOM 134 CD ARG A 10 4.859 -12.147 3.698 1.00 0.00 C ATOM 135 NE ARG A 10 5.764 -11.334 4.571 1.00 0.00 N ATOM 136 CZ ARG A 10 5.578 -11.243 5.875 1.00 0.00 C ATOM 137 NH1 ARG A 10 4.586 -11.854 6.481 1.00 0.00 N ATOM 138 NH2 ARG A 10 6.404 -10.522 6.583 1.00 0.00 N ATOM 0 H ARG A 10 1.777 -10.853 1.524 1.00 0.00 H new ATOM 0 HA ARG A 10 0.405 -10.944 4.195 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.740 -11.088 5.159 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.260 -12.523 4.275 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.402 -11.560 2.212 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.981 -10.234 3.202 1.00 0.00 H new ATOM 0 HD2 ARG A 10 4.490 -13.013 4.247 1.00 0.00 H new ATOM 0 HD3 ARG A 10 5.411 -12.526 2.838 1.00 0.00 H new ATOM 0 HE ARG A 10 6.546 -10.836 4.146 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.930 -12.420 5.942 1.00 0.00 H new ATOM 0 HH12 ARG A 10 4.471 -11.763 7.490 1.00 0.00 H new ATOM 0 HH21 ARG A 10 7.179 -10.039 6.128 1.00 0.00 H new ATOM 0 HH22 ARG A 10 6.275 -10.441 7.592 1.00 0.00 H new ATOM 152 N CYS A 11 1.016 -8.537 4.624 1.00 0.00 N ATOM 153 CA CYS A 11 1.230 -7.059 4.733 1.00 0.00 C ATOM 154 C CYS A 11 1.181 -6.603 6.188 1.00 0.00 C ATOM 155 O CYS A 11 0.726 -7.311 7.065 1.00 0.00 O ATOM 156 CB CYS A 11 0.134 -6.313 3.968 1.00 0.00 C ATOM 157 SG CYS A 11 -1.502 -6.943 4.448 1.00 0.00 S ATOM 0 H CYS A 11 0.429 -8.943 5.353 1.00 0.00 H new ATOM 0 HA CYS A 11 2.211 -6.838 4.313 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.197 -5.245 4.177 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.280 -6.437 2.895 1.00 0.00 H new ATOM 162 N SER A 12 1.621 -5.397 6.428 1.00 0.00 N ATOM 163 CA SER A 12 1.585 -4.830 7.807 1.00 0.00 C ATOM 164 C SER A 12 0.477 -3.773 7.871 1.00 0.00 C ATOM 165 O SER A 12 -0.113 -3.532 8.907 1.00 0.00 O ATOM 166 CB SER A 12 2.932 -4.187 8.137 1.00 0.00 C ATOM 167 OG SER A 12 3.170 -4.287 9.536 1.00 0.00 O ATOM 0 H SER A 12 2.008 -4.774 5.719 1.00 0.00 H new ATOM 0 HA SER A 12 1.387 -5.621 8.530 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.730 -4.683 7.584 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.934 -3.141 7.830 1.00 0.00 H new ATOM 0 HG SER A 12 4.034 -3.877 9.751 1.00 0.00 H new ATOM 173 N SER A 13 0.189 -3.155 6.757 1.00 0.00 N ATOM 174 CA SER A 13 -0.880 -2.121 6.700 1.00 0.00 C ATOM 175 C SER A 13 -1.562 -2.210 5.331 1.00 0.00 C ATOM 176 O SER A 13 -1.228 -3.057 4.525 1.00 0.00 O ATOM 177 CB SER A 13 -0.264 -0.734 6.880 1.00 0.00 C ATOM 178 OG SER A 13 1.030 -0.715 6.291 1.00 0.00 O ATOM 0 H SER A 13 0.660 -3.328 5.869 1.00 0.00 H new ATOM 0 HA SER A 13 -1.608 -2.288 7.494 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.898 0.021 6.416 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.198 -0.488 7.940 1.00 0.00 H new ATOM 0 HG SER A 13 1.427 0.174 6.403 1.00 0.00 H new ATOM 184 N ASN A 14 -2.511 -1.351 5.064 1.00 0.00 N ATOM 185 CA ASN A 14 -3.213 -1.393 3.746 1.00 0.00 C ATOM 186 C ASN A 14 -2.241 -1.003 2.626 1.00 0.00 C ATOM 187 O ASN A 14 -2.289 -1.542 1.535 1.00 0.00 O ATOM 188 CB ASN A 14 -4.389 -0.416 3.762 1.00 0.00 C ATOM 189 CG ASN A 14 -5.644 -1.136 4.260 1.00 0.00 C ATOM 190 OD1 ASN A 14 -5.586 -1.900 5.203 1.00 0.00 O ATOM 191 ND2 ASN A 14 -6.784 -0.926 3.660 1.00 0.00 N ATOM 0 H ASN A 14 -2.831 -0.622 5.702 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.580 -2.404 3.568 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.162 0.432 4.409 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -4.558 -0.018 2.762 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.626 -1.403 3.983 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.833 -0.285 2.868 1.00 0.00 H new ATOM 198 N ARG A 15 -1.362 -0.070 2.890 1.00 0.00 N ATOM 199 CA ARG A 15 -0.387 0.368 1.845 1.00 0.00 C ATOM 200 C ARG A 15 0.615 -0.749 1.526 1.00 0.00 C ATOM 201 O ARG A 15 1.362 -0.654 0.570 1.00 0.00 O ATOM 202 CB ARG A 15 0.369 1.602 2.340 1.00 0.00 C ATOM 203 CG ARG A 15 0.647 2.541 1.165 1.00 0.00 C ATOM 204 CD ARG A 15 0.908 3.954 1.691 1.00 0.00 C ATOM 205 NE ARG A 15 1.661 4.737 0.664 1.00 0.00 N ATOM 206 CZ ARG A 15 1.076 5.168 -0.438 1.00 0.00 C ATOM 207 NH1 ARG A 15 -0.192 4.931 -0.682 1.00 0.00 N ATOM 208 NH2 ARG A 15 1.776 5.848 -1.306 1.00 0.00 N ATOM 0 H ARG A 15 -1.277 0.409 3.787 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.939 0.607 0.936 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.217 2.119 3.100 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.306 1.303 2.809 1.00 0.00 H new ATOM 0 HG2 ARG A 15 1.509 2.187 0.599 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.202 2.547 0.482 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.036 4.448 1.920 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.478 3.909 2.619 1.00 0.00 H new ATOM 0 HE ARG A 15 2.648 4.943 0.818 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.750 4.402 -0.012 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.619 5.276 -1.542 1.00 0.00 H new ATOM 0 HH21 ARG A 15 2.762 6.040 -1.128 1.00 0.00 H new ATOM 0 HH22 ARG A 15 1.337 6.187 -2.162 1.00 0.00 H new ATOM 222 N ASP A 16 0.641 -1.804 2.306 1.00 0.00 N ATOM 223 CA ASP A 16 1.597 -2.916 2.031 1.00 0.00 C ATOM 224 C ASP A 16 0.969 -3.935 1.067 1.00 0.00 C ATOM 225 O ASP A 16 1.465 -5.038 0.928 1.00 0.00 O ATOM 226 CB ASP A 16 1.947 -3.610 3.345 1.00 0.00 C ATOM 227 CG ASP A 16 3.172 -2.941 3.967 1.00 0.00 C ATOM 228 OD1 ASP A 16 4.180 -2.846 3.287 1.00 0.00 O ATOM 229 OD2 ASP A 16 3.083 -2.535 5.114 1.00 0.00 O ATOM 0 H ASP A 16 0.041 -1.940 3.120 1.00 0.00 H new ATOM 0 HA ASP A 16 2.497 -2.507 1.572 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.103 -3.557 4.032 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.148 -4.667 3.168 1.00 0.00 H new ATOM 234 N CYS A 17 -0.114 -3.588 0.402 1.00 0.00 N ATOM 235 CA CYS A 17 -0.752 -4.559 -0.541 1.00 0.00 C ATOM 236 C CYS A 17 -0.677 -4.029 -1.978 1.00 0.00 C ATOM 237 O CYS A 17 0.013 -3.066 -2.254 1.00 0.00 O ATOM 238 CB CYS A 17 -2.210 -4.771 -0.138 1.00 0.00 C ATOM 239 SG CYS A 17 -2.264 -5.569 1.480 1.00 0.00 S ATOM 0 H CYS A 17 -0.577 -2.682 0.473 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.220 -5.509 -0.493 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.734 -3.816 -0.104 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.719 -5.387 -0.879 1.00 0.00 H new ATOM 244 N CYS A 18 -1.368 -4.663 -2.899 1.00 0.00 N ATOM 245 CA CYS A 18 -1.319 -4.208 -4.325 1.00 0.00 C ATOM 246 C CYS A 18 -2.694 -3.687 -4.760 1.00 0.00 C ATOM 247 O CYS A 18 -3.639 -3.685 -3.994 1.00 0.00 O ATOM 248 CB CYS A 18 -0.907 -5.381 -5.223 1.00 0.00 C ATOM 249 SG CYS A 18 0.626 -6.121 -4.597 1.00 0.00 S ATOM 0 H CYS A 18 -1.962 -5.474 -2.724 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.589 -3.403 -4.417 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.700 -6.129 -5.247 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.764 -5.035 -6.247 1.00 0.00 H new ATOM 0 HG CYS A 18 1.519 -5.191 -4.427 1.00 0.00 H new ATOM 254 N GLU A 19 -2.803 -3.242 -5.988 1.00 0.00 N ATOM 255 CA GLU A 19 -4.105 -2.708 -6.493 1.00 0.00 C ATOM 256 C GLU A 19 -5.178 -3.801 -6.431 1.00 0.00 C ATOM 257 O GLU A 19 -6.247 -3.597 -5.888 1.00 0.00 O ATOM 258 CB GLU A 19 -3.931 -2.236 -7.944 1.00 0.00 C ATOM 259 CG GLU A 19 -3.883 -0.707 -7.988 1.00 0.00 C ATOM 260 CD GLU A 19 -4.577 -0.206 -9.258 1.00 0.00 C ATOM 261 OE1 GLU A 19 -4.401 -0.831 -10.290 1.00 0.00 O ATOM 262 OE2 GLU A 19 -5.271 0.793 -9.175 1.00 0.00 O ATOM 0 H GLU A 19 -2.041 -3.226 -6.666 1.00 0.00 H new ATOM 0 HA GLU A 19 -4.417 -1.870 -5.870 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.014 -2.650 -8.364 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.755 -2.601 -8.556 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.372 -0.293 -7.107 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.848 -0.365 -7.968 1.00 0.00 H new ATOM 269 N LEU A 20 -4.901 -4.960 -6.982 1.00 0.00 N ATOM 270 CA LEU A 20 -5.905 -6.075 -6.954 1.00 0.00 C ATOM 271 C LEU A 20 -6.370 -6.327 -5.512 1.00 0.00 C ATOM 272 O LEU A 20 -7.462 -6.810 -5.277 1.00 0.00 O ATOM 273 CB LEU A 20 -5.265 -7.349 -7.511 1.00 0.00 C ATOM 274 CG LEU A 20 -4.964 -7.161 -8.999 1.00 0.00 C ATOM 275 CD1 LEU A 20 -3.760 -8.020 -9.389 1.00 0.00 C ATOM 276 CD2 LEU A 20 -6.181 -7.588 -9.822 1.00 0.00 C ATOM 0 H LEU A 20 -4.023 -5.183 -7.450 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.765 -5.797 -7.564 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.346 -7.574 -6.969 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.935 -8.197 -7.369 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.741 -6.112 -9.195 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.546 -7.886 -10.449 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.892 -7.718 -8.802 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.983 -9.069 -9.194 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.968 -7.455 -10.883 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.403 -8.637 -9.626 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -7.040 -6.977 -9.545 1.00 0.00 H new ATOM 288 N THR A 21 -5.546 -5.990 -4.554 1.00 0.00 N ATOM 289 CA THR A 21 -5.916 -6.186 -3.126 1.00 0.00 C ATOM 290 C THR A 21 -5.605 -4.893 -2.363 1.00 0.00 C ATOM 291 O THR A 21 -4.526 -4.744 -1.835 1.00 0.00 O ATOM 292 CB THR A 21 -5.086 -7.332 -2.540 1.00 0.00 C ATOM 293 OG1 THR A 21 -3.708 -6.975 -2.573 1.00 0.00 O ATOM 294 CG2 THR A 21 -5.309 -8.600 -3.368 1.00 0.00 C ATOM 0 H THR A 21 -4.623 -5.583 -4.705 1.00 0.00 H new ATOM 0 HA THR A 21 -6.975 -6.428 -3.041 1.00 0.00 H new ATOM 0 HB THR A 21 -5.391 -7.518 -1.510 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.622 -5.999 -2.547 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.718 -9.416 -2.951 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.365 -8.868 -3.345 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.003 -8.420 -4.398 1.00 0.00 H new ATOM 302 N PRO A 22 -6.549 -3.981 -2.329 1.00 0.00 N ATOM 303 CA PRO A 22 -6.383 -2.669 -1.633 1.00 0.00 C ATOM 304 C PRO A 22 -6.668 -2.784 -0.131 1.00 0.00 C ATOM 305 O PRO A 22 -6.774 -1.779 0.549 1.00 0.00 O ATOM 306 CB PRO A 22 -7.409 -1.775 -2.314 1.00 0.00 C ATOM 307 CG PRO A 22 -8.483 -2.679 -2.892 1.00 0.00 C ATOM 308 CD PRO A 22 -7.909 -4.095 -2.967 1.00 0.00 C ATOM 0 HA PRO A 22 -5.365 -2.286 -1.703 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.841 -1.073 -1.601 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -6.941 -1.183 -3.100 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.375 -2.661 -2.266 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -8.781 -2.334 -3.882 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -8.539 -4.808 -2.435 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -7.837 -4.441 -3.998 1.00 0.00 H new ATOM 316 N VAL A 23 -6.789 -3.984 0.403 1.00 0.00 N ATOM 317 CA VAL A 23 -7.064 -4.106 1.868 1.00 0.00 C ATOM 318 C VAL A 23 -6.019 -5.007 2.541 1.00 0.00 C ATOM 319 O VAL A 23 -5.542 -5.968 1.970 1.00 0.00 O ATOM 320 CB VAL A 23 -8.477 -4.663 2.082 1.00 0.00 C ATOM 321 CG1 VAL A 23 -8.602 -6.071 1.500 1.00 0.00 C ATOM 322 CG2 VAL A 23 -8.797 -4.694 3.581 1.00 0.00 C ATOM 0 H VAL A 23 -6.710 -4.865 -0.105 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.000 -3.118 2.325 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.186 -4.014 1.568 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.613 -6.444 1.664 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.395 -6.042 0.430 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -7.887 -6.732 1.990 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.801 -5.090 3.731 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.076 -5.330 4.094 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.742 -3.684 3.986 1.00 0.00 H new ATOM 332 N CYS A 24 -5.675 -4.692 3.763 1.00 0.00 N ATOM 333 CA CYS A 24 -4.676 -5.506 4.514 1.00 0.00 C ATOM 334 C CYS A 24 -5.327 -5.982 5.814 1.00 0.00 C ATOM 335 O CYS A 24 -5.387 -5.258 6.791 1.00 0.00 O ATOM 336 CB CYS A 24 -3.446 -4.638 4.821 1.00 0.00 C ATOM 337 SG CYS A 24 -2.212 -5.581 5.760 1.00 0.00 S ATOM 0 H CYS A 24 -6.049 -3.895 4.278 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.359 -6.367 3.926 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.006 -4.280 3.890 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.748 -3.759 5.389 1.00 0.00 H new ATOM 342 N LYS A 25 -5.824 -7.190 5.825 1.00 0.00 N ATOM 343 CA LYS A 25 -6.489 -7.722 7.054 1.00 0.00 C ATOM 344 C LYS A 25 -5.857 -9.057 7.453 1.00 0.00 C ATOM 345 O LYS A 25 -5.461 -9.841 6.614 1.00 0.00 O ATOM 346 CB LYS A 25 -7.979 -7.928 6.776 1.00 0.00 C ATOM 347 CG LYS A 25 -8.151 -8.807 5.535 1.00 0.00 C ATOM 348 CD LYS A 25 -9.608 -9.263 5.429 1.00 0.00 C ATOM 349 CE LYS A 25 -10.479 -8.093 4.966 1.00 0.00 C ATOM 350 NZ LYS A 25 -11.099 -7.437 6.152 1.00 0.00 N ATOM 0 H LYS A 25 -5.799 -7.834 5.035 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.362 -7.008 7.868 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.459 -8.396 7.635 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.468 -6.966 6.623 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.867 -8.252 4.641 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.492 -9.673 5.596 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.690 -10.092 4.725 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.956 -9.629 6.395 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.876 -7.373 4.412 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.254 -8.449 4.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.115 -7.658 6.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.645 -7.788 7.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.970 -6.407 6.086 1.00 0.00 H new ATOM 364 N ARG A 26 -5.768 -9.318 8.735 1.00 0.00 N ATOM 365 CA ARG A 26 -5.169 -10.601 9.213 1.00 0.00 C ATOM 366 C ARG A 26 -3.721 -10.709 8.731 1.00 0.00 C ATOM 367 O ARG A 26 -3.238 -11.784 8.426 1.00 0.00 O ATOM 368 CB ARG A 26 -5.981 -11.784 8.676 1.00 0.00 C ATOM 369 CG ARG A 26 -7.091 -12.135 9.669 1.00 0.00 C ATOM 370 CD ARG A 26 -6.609 -13.241 10.610 1.00 0.00 C ATOM 371 NE ARG A 26 -7.100 -14.564 10.115 1.00 0.00 N ATOM 372 CZ ARG A 26 -7.049 -15.644 10.872 1.00 0.00 C ATOM 373 NH1 ARG A 26 -6.563 -15.607 12.092 1.00 0.00 N ATOM 374 NH2 ARG A 26 -7.490 -16.776 10.396 1.00 0.00 N ATOM 0 H ARG A 26 -6.087 -8.692 9.474 1.00 0.00 H new ATOM 0 HA ARG A 26 -5.186 -10.618 10.303 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.412 -11.533 7.707 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -5.331 -12.645 8.522 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -7.371 -11.252 10.243 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -7.982 -12.463 9.133 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -5.520 -13.241 10.661 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -6.976 -13.059 11.620 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.483 -14.633 9.172 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -6.213 -14.729 12.475 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -6.535 -16.456 12.656 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -7.868 -16.819 9.450 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -7.457 -17.618 10.970 1.00 0.00 H new ATOM 388 N GLY A 27 -3.024 -9.602 8.663 1.00 0.00 N ATOM 389 CA GLY A 27 -1.601 -9.628 8.204 1.00 0.00 C ATOM 390 C GLY A 27 -1.522 -10.190 6.783 1.00 0.00 C ATOM 391 O GLY A 27 -0.524 -10.766 6.390 1.00 0.00 O ATOM 0 H GLY A 27 -3.381 -8.678 8.907 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.183 -8.622 8.230 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.003 -10.239 8.880 1.00 0.00 H new ATOM 395 N SER A 28 -2.566 -10.027 6.010 1.00 0.00 N ATOM 396 CA SER A 28 -2.558 -10.549 4.613 1.00 0.00 C ATOM 397 C SER A 28 -3.247 -9.543 3.692 1.00 0.00 C ATOM 398 O SER A 28 -3.885 -8.615 4.145 1.00 0.00 O ATOM 399 CB SER A 28 -3.303 -11.884 4.562 1.00 0.00 C ATOM 400 OG SER A 28 -2.385 -12.943 4.799 1.00 0.00 O ATOM 0 H SER A 28 -3.425 -9.553 6.289 1.00 0.00 H new ATOM 0 HA SER A 28 -1.529 -10.697 4.285 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.096 -11.900 5.310 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.779 -12.011 3.590 1.00 0.00 H new ATOM 0 HG SER A 28 -1.658 -12.898 4.144 1.00 0.00 H new ATOM 406 N CYS A 29 -3.117 -9.716 2.401 1.00 0.00 N ATOM 407 CA CYS A 29 -3.763 -8.762 1.447 1.00 0.00 C ATOM 408 C CYS A 29 -4.933 -9.434 0.735 1.00 0.00 C ATOM 409 O CYS A 29 -4.849 -10.582 0.338 1.00 0.00 O ATOM 410 CB CYS A 29 -2.752 -8.334 0.383 1.00 0.00 C ATOM 411 SG CYS A 29 -1.428 -7.375 1.141 1.00 0.00 S ATOM 0 H CYS A 29 -2.592 -10.475 1.966 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.115 -7.900 2.014 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.338 -9.213 -0.112 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.249 -7.740 -0.384 1.00 0.00 H new ATOM 416 N VAL A 30 -6.012 -8.717 0.536 1.00 0.00 N ATOM 417 CA VAL A 30 -7.168 -9.300 -0.187 1.00 0.00 C ATOM 418 C VAL A 30 -7.911 -8.176 -0.912 1.00 0.00 C ATOM 419 O VAL A 30 -7.537 -7.010 -0.833 1.00 0.00 O ATOM 420 CB VAL A 30 -8.102 -10.026 0.790 1.00 0.00 C ATOM 421 CG1 VAL A 30 -7.324 -11.129 1.508 1.00 0.00 C ATOM 422 CG2 VAL A 30 -8.650 -9.044 1.824 1.00 0.00 C ATOM 0 H VAL A 30 -6.135 -7.753 0.846 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.816 -10.032 -0.914 1.00 0.00 H new ATOM 0 HB VAL A 30 -8.933 -10.458 0.232 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.985 -11.647 2.203 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -6.939 -11.839 0.776 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -6.492 -10.689 2.058 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -9.311 -9.571 2.512 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.823 -8.604 2.382 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -9.207 -8.256 1.318 1.00 0.00 H new