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= -0.0309 X(o=-0.031,f=-0.014) 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= -0.127 K(o=-0.13,f=-1.5) USER MOD Single : A 18 CYS SG : rot -170:sc= -1.74 USER MOD Single : A 21 THR OG1 : rot 24:sc= -0.58 USER MOD Single : A 25 LYS NZ :NH3+ -150:sc= -0.0211 (180deg=-0.417) USER MOD Single : A 28 SER OG : rot -63:sc= 0.424 USER MOD ----------------------------------------------------------------- ATOM 80 N PHE A 6 4.306 -5.513 -3.424 1.00 0.00 N ATOM 81 CA PHE A 6 4.709 -6.932 -3.206 1.00 0.00 C ATOM 82 C PHE A 6 3.615 -7.865 -3.731 1.00 0.00 C ATOM 83 O PHE A 6 3.744 -8.453 -4.788 1.00 0.00 O ATOM 84 CB PHE A 6 4.923 -7.177 -1.711 1.00 0.00 C ATOM 85 CG PHE A 6 6.170 -6.460 -1.254 1.00 0.00 C ATOM 86 CD1 PHE A 6 7.429 -7.025 -1.492 1.00 0.00 C ATOM 87 CD2 PHE A 6 6.069 -5.230 -0.594 1.00 0.00 C ATOM 88 CE1 PHE A 6 8.586 -6.361 -1.069 1.00 0.00 C ATOM 89 CE2 PHE A 6 7.226 -4.565 -0.171 1.00 0.00 C ATOM 90 CZ PHE A 6 8.485 -5.131 -0.408 1.00 0.00 C ATOM 0 HA PHE A 6 5.637 -7.132 -3.742 1.00 0.00 H new ATOM 0 HB2 PHE A 6 4.060 -6.823 -1.147 1.00 0.00 H new ATOM 0 HB3 PHE A 6 5.014 -8.246 -1.517 1.00 0.00 H new ATOM 0 HD1 PHE A 6 7.507 -7.974 -2.002 1.00 0.00 H new ATOM 0 HD2 PHE A 6 5.098 -4.794 -0.411 1.00 0.00 H new ATOM 0 HE1 PHE A 6 9.557 -6.797 -1.252 1.00 0.00 H new ATOM 0 HE2 PHE A 6 7.148 -3.616 0.338 1.00 0.00 H new ATOM 0 HZ PHE A 6 9.378 -4.619 -0.081 1.00 0.00 H new ATOM 100 N GLY A 7 2.544 -8.006 -2.994 1.00 0.00 N ATOM 101 CA GLY A 7 1.436 -8.902 -3.435 1.00 0.00 C ATOM 102 C GLY A 7 1.762 -10.345 -3.051 1.00 0.00 C ATOM 103 O GLY A 7 1.361 -11.280 -3.719 1.00 0.00 O ATOM 0 H GLY A 7 2.389 -7.537 -2.102 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.499 -8.594 -2.971 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.299 -8.824 -4.513 1.00 0.00 H new ATOM 107 N ASN A 8 2.487 -10.532 -1.975 1.00 0.00 N ATOM 108 CA ASN A 8 2.843 -11.914 -1.538 1.00 0.00 C ATOM 109 C ASN A 8 1.776 -12.458 -0.577 1.00 0.00 C ATOM 110 O ASN A 8 1.980 -13.471 0.068 1.00 0.00 O ATOM 111 CB ASN A 8 4.198 -11.887 -0.828 1.00 0.00 C ATOM 112 CG ASN A 8 4.858 -13.262 -0.933 1.00 0.00 C ATOM 113 OD1 ASN A 8 4.987 -13.965 0.050 1.00 0.00 O ATOM 114 ND2 ASN A 8 5.286 -13.680 -2.093 1.00 0.00 N ATOM 0 H ASN A 8 2.847 -9.785 -1.381 1.00 0.00 H new ATOM 0 HA ASN A 8 2.895 -12.561 -2.413 1.00 0.00 H new ATOM 0 HB2 ASN A 8 4.840 -11.129 -1.276 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.066 -11.614 0.219 1.00 0.00 H new ATOM 0 HD21 ASN A 8 5.728 -14.596 -2.174 1.00 0.00 H new ATOM 0 HD22 ASN A 8 5.178 -13.091 -2.919 1.00 0.00 H new ATOM 121 N GLY A 9 0.640 -11.805 -0.476 1.00 0.00 N ATOM 122 CA GLY A 9 -0.431 -12.292 0.437 1.00 0.00 C ATOM 123 C GLY A 9 -0.162 -11.853 1.884 1.00 0.00 C ATOM 124 O GLY A 9 -0.968 -12.100 2.762 1.00 0.00 O ATOM 0 H GLY A 9 0.414 -10.954 -0.991 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.396 -11.906 0.110 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.489 -13.379 0.388 1.00 0.00 H new ATOM 128 N ARG A 10 0.955 -11.208 2.149 1.00 0.00 N ATOM 129 CA ARG A 10 1.254 -10.764 3.542 1.00 0.00 C ATOM 130 C ARG A 10 1.547 -9.264 3.545 1.00 0.00 C ATOM 131 O ARG A 10 2.228 -8.754 2.675 1.00 0.00 O ATOM 132 CB ARG A 10 2.474 -11.520 4.068 1.00 0.00 C ATOM 133 CG ARG A 10 3.631 -11.357 3.082 1.00 0.00 C ATOM 134 CD ARG A 10 4.818 -12.206 3.537 1.00 0.00 C ATOM 135 NE ARG A 10 5.154 -11.872 4.954 1.00 0.00 N ATOM 136 CZ ARG A 10 5.846 -10.792 5.263 1.00 0.00 C ATOM 137 NH1 ARG A 10 6.269 -9.957 4.342 1.00 0.00 N ATOM 138 NH2 ARG A 10 6.113 -10.545 6.516 1.00 0.00 N ATOM 0 H ARG A 10 1.667 -10.973 1.458 1.00 0.00 H new ATOM 0 HA ARG A 10 0.395 -10.970 4.181 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.759 -11.137 5.048 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.235 -12.576 4.195 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.316 -11.660 2.083 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.924 -10.309 3.020 1.00 0.00 H new ATOM 0 HD2 ARG A 10 4.576 -13.265 3.449 1.00 0.00 H new ATOM 0 HD3 ARG A 10 5.679 -12.021 2.894 1.00 0.00 H new ATOM 0 HE ARG A 10 4.841 -12.493 5.700 1.00 0.00 H new ATOM 0 HH11 ARG A 10 6.064 -10.136 3.359 1.00 0.00 H new ATOM 0 HH12 ARG A 10 6.802 -9.130 4.610 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.788 -11.183 7.242 1.00 0.00 H new ATOM 0 HH22 ARG A 10 6.647 -9.714 6.769 1.00 0.00 H new ATOM 152 N CYS A 11 1.032 -8.558 4.514 1.00 0.00 N ATOM 153 CA CYS A 11 1.270 -7.082 4.579 1.00 0.00 C ATOM 154 C CYS A 11 1.253 -6.589 6.022 1.00 0.00 C ATOM 155 O CYS A 11 0.799 -7.265 6.925 1.00 0.00 O ATOM 156 CB CYS A 11 0.169 -6.340 3.815 1.00 0.00 C ATOM 157 SG CYS A 11 -1.465 -6.929 4.348 1.00 0.00 S ATOM 0 H CYS A 11 0.456 -8.937 5.266 1.00 0.00 H new ATOM 0 HA CYS A 11 2.246 -6.886 4.135 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.253 -5.268 3.991 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.289 -6.498 2.743 1.00 0.00 H new ATOM 162 N SER A 12 1.720 -5.385 6.225 1.00 0.00 N ATOM 163 CA SER A 12 1.714 -4.783 7.588 1.00 0.00 C ATOM 164 C SER A 12 0.622 -3.709 7.644 1.00 0.00 C ATOM 165 O SER A 12 0.050 -3.437 8.681 1.00 0.00 O ATOM 166 CB SER A 12 3.076 -4.150 7.879 1.00 0.00 C ATOM 167 OG SER A 12 3.258 -3.021 7.035 1.00 0.00 O ATOM 0 H SER A 12 2.109 -4.788 5.495 1.00 0.00 H new ATOM 0 HA SER A 12 1.517 -5.553 8.334 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.135 -3.850 8.925 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.871 -4.876 7.711 1.00 0.00 H new ATOM 0 HG SER A 12 4.129 -2.612 7.220 1.00 0.00 H new ATOM 173 N SER A 13 0.327 -3.115 6.519 1.00 0.00 N ATOM 174 CA SER A 13 -0.729 -2.069 6.452 1.00 0.00 C ATOM 175 C SER A 13 -1.430 -2.180 5.095 1.00 0.00 C ATOM 176 O SER A 13 -1.123 -3.057 4.308 1.00 0.00 O ATOM 177 CB SER A 13 -0.092 -0.685 6.592 1.00 0.00 C ATOM 178 OG SER A 13 0.825 -0.481 5.525 1.00 0.00 O ATOM 0 H SER A 13 0.783 -3.316 5.629 1.00 0.00 H new ATOM 0 HA SER A 13 -1.448 -2.208 7.259 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.862 0.086 6.577 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.422 -0.604 7.550 1.00 0.00 H new ATOM 0 HG SER A 13 1.234 0.405 5.610 1.00 0.00 H new ATOM 184 N ASN A 14 -2.364 -1.309 4.814 1.00 0.00 N ATOM 185 CA ASN A 14 -3.083 -1.375 3.505 1.00 0.00 C ATOM 186 C ASN A 14 -2.121 -1.026 2.365 1.00 0.00 C ATOM 187 O ASN A 14 -2.192 -1.590 1.288 1.00 0.00 O ATOM 188 CB ASN A 14 -4.248 -0.383 3.513 1.00 0.00 C ATOM 189 CG ASN A 14 -5.504 -1.078 4.041 1.00 0.00 C ATOM 190 OD1 ASN A 14 -5.446 -1.809 5.009 1.00 0.00 O ATOM 191 ND2 ASN A 14 -6.646 -0.882 3.439 1.00 0.00 N ATOM 0 H ASN A 14 -2.661 -0.555 5.433 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.464 -2.385 3.355 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.004 0.476 4.138 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -4.425 -0.004 2.506 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.489 -1.343 3.782 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.695 -0.268 2.626 1.00 0.00 H new ATOM 198 N ARG A 15 -1.224 -0.101 2.594 1.00 0.00 N ATOM 199 CA ARG A 15 -0.256 0.294 1.525 1.00 0.00 C ATOM 200 C ARG A 15 0.723 -0.847 1.222 1.00 0.00 C ATOM 201 O ARG A 15 1.458 -0.789 0.256 1.00 0.00 O ATOM 202 CB ARG A 15 0.527 1.529 1.975 1.00 0.00 C ATOM 203 CG ARG A 15 1.114 2.237 0.752 1.00 0.00 C ATOM 204 CD ARG A 15 1.948 3.435 1.206 1.00 0.00 C ATOM 205 NE ARG A 15 2.254 4.306 0.028 1.00 0.00 N ATOM 206 CZ ARG A 15 1.326 5.056 -0.533 1.00 0.00 C ATOM 207 NH1 ARG A 15 0.091 5.072 -0.085 1.00 0.00 N ATOM 208 NH2 ARG A 15 1.641 5.799 -1.559 1.00 0.00 N ATOM 0 H ARG A 15 -1.120 0.399 3.477 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.818 0.519 0.618 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.127 2.208 2.522 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.325 1.237 2.657 1.00 0.00 H new ATOM 0 HG2 ARG A 15 1.733 1.545 0.181 1.00 0.00 H new ATOM 0 HG3 ARG A 15 0.313 2.568 0.091 1.00 0.00 H new ATOM 0 HD2 ARG A 15 1.406 4.004 1.961 1.00 0.00 H new ATOM 0 HD3 ARG A 15 2.874 3.093 1.669 1.00 0.00 H new ATOM 0 HE ARG A 15 3.202 4.320 -0.349 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -0.169 4.495 0.715 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -0.608 5.661 -0.537 1.00 0.00 H new ATOM 0 HH21 ARG A 15 2.596 5.795 -1.918 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.932 6.384 -2.002 1.00 0.00 H new ATOM 222 N ASP A 16 0.743 -1.883 2.029 1.00 0.00 N ATOM 223 CA ASP A 16 1.677 -3.016 1.768 1.00 0.00 C ATOM 224 C ASP A 16 1.023 -4.047 0.834 1.00 0.00 C ATOM 225 O ASP A 16 1.505 -5.158 0.709 1.00 0.00 O ATOM 226 CB ASP A 16 2.032 -3.687 3.094 1.00 0.00 C ATOM 227 CG ASP A 16 3.277 -3.023 3.686 1.00 0.00 C ATOM 228 OD1 ASP A 16 3.294 -1.806 3.766 1.00 0.00 O ATOM 229 OD2 ASP A 16 4.192 -3.743 4.049 1.00 0.00 O ATOM 0 H ASP A 16 0.153 -1.989 2.854 1.00 0.00 H new ATOM 0 HA ASP A 16 2.578 -2.631 1.290 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.197 -3.605 3.790 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.213 -4.750 2.938 1.00 0.00 H new ATOM 234 N CYS A 17 -0.064 -3.699 0.178 1.00 0.00 N ATOM 235 CA CYS A 17 -0.728 -4.679 -0.738 1.00 0.00 C ATOM 236 C CYS A 17 -0.683 -4.162 -2.181 1.00 0.00 C ATOM 237 O CYS A 17 0.005 -3.204 -2.479 1.00 0.00 O ATOM 238 CB CYS A 17 -2.178 -4.877 -0.302 1.00 0.00 C ATOM 239 SG CYS A 17 -2.201 -5.605 1.351 1.00 0.00 S ATOM 0 H CYS A 17 -0.514 -2.786 0.239 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.201 -5.632 -0.690 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.704 -3.922 -0.300 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.698 -5.526 -1.007 1.00 0.00 H new ATOM 244 N CYS A 18 -1.399 -4.799 -3.081 1.00 0.00 N ATOM 245 CA CYS A 18 -1.382 -4.350 -4.508 1.00 0.00 C ATOM 246 C CYS A 18 -2.781 -3.901 -4.942 1.00 0.00 C ATOM 247 O CYS A 18 -3.713 -3.890 -4.161 1.00 0.00 O ATOM 248 CB CYS A 18 -0.919 -5.504 -5.404 1.00 0.00 C ATOM 249 SG CYS A 18 0.671 -6.143 -4.814 1.00 0.00 S ATOM 0 H CYS A 18 -1.991 -5.607 -2.888 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.694 -3.510 -4.603 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.664 -6.300 -5.401 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.823 -5.160 -6.434 1.00 0.00 H new ATOM 0 HG CYS A 18 1.157 -6.972 -5.689 1.00 0.00 H new ATOM 254 N GLU A 19 -2.924 -3.526 -6.191 1.00 0.00 N ATOM 255 CA GLU A 19 -4.250 -3.063 -6.703 1.00 0.00 C ATOM 256 C GLU A 19 -5.292 -4.176 -6.557 1.00 0.00 C ATOM 257 O GLU A 19 -6.354 -3.970 -6.001 1.00 0.00 O ATOM 258 CB GLU A 19 -4.117 -2.684 -8.180 1.00 0.00 C ATOM 259 CG GLU A 19 -5.349 -1.890 -8.620 1.00 0.00 C ATOM 260 CD GLU A 19 -4.933 -0.804 -9.614 1.00 0.00 C ATOM 261 OE1 GLU A 19 -4.349 -1.150 -10.629 1.00 0.00 O ATOM 262 OE2 GLU A 19 -5.204 0.355 -9.344 1.00 0.00 O ATOM 0 H GLU A 19 -2.173 -3.521 -6.881 1.00 0.00 H new ATOM 0 HA GLU A 19 -4.572 -2.197 -6.124 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.216 -2.091 -8.334 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.015 -3.583 -8.789 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -6.079 -2.557 -9.079 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -5.831 -1.438 -7.753 1.00 0.00 H new ATOM 269 N LEU A 20 -4.998 -5.356 -7.053 1.00 0.00 N ATOM 270 CA LEU A 20 -5.972 -6.492 -6.947 1.00 0.00 C ATOM 271 C LEU A 20 -6.408 -6.680 -5.487 1.00 0.00 C ATOM 272 O LEU A 20 -7.481 -7.180 -5.208 1.00 0.00 O ATOM 273 CB LEU A 20 -5.308 -7.777 -7.448 1.00 0.00 C ATOM 274 CG LEU A 20 -5.424 -7.852 -8.971 1.00 0.00 C ATOM 275 CD1 LEU A 20 -4.213 -8.595 -9.540 1.00 0.00 C ATOM 276 CD2 LEU A 20 -6.704 -8.601 -9.348 1.00 0.00 C ATOM 0 H LEU A 20 -4.124 -5.582 -7.528 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.849 -6.267 -7.554 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.259 -7.796 -7.151 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.784 -8.646 -6.993 1.00 0.00 H new ATOM 0 HG LEU A 20 -5.457 -6.843 -9.383 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.296 -8.648 -10.626 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -3.300 -8.063 -9.272 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.179 -9.604 -9.129 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.788 -8.655 -10.433 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.670 -9.610 -8.936 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -7.567 -8.073 -8.943 1.00 0.00 H new ATOM 288 N THR A 21 -5.580 -6.272 -4.561 1.00 0.00 N ATOM 289 CA THR A 21 -5.923 -6.406 -3.119 1.00 0.00 C ATOM 290 C THR A 21 -5.625 -5.071 -2.426 1.00 0.00 C ATOM 291 O THR A 21 -4.540 -4.877 -1.923 1.00 0.00 O ATOM 292 CB THR A 21 -5.062 -7.506 -2.494 1.00 0.00 C ATOM 293 OG1 THR A 21 -3.691 -7.127 -2.573 1.00 0.00 O ATOM 294 CG2 THR A 21 -5.280 -8.818 -3.251 1.00 0.00 C ATOM 0 H THR A 21 -4.671 -5.847 -4.747 1.00 0.00 H new ATOM 0 HA THR A 21 -6.976 -6.664 -3.003 1.00 0.00 H new ATOM 0 HB THR A 21 -5.342 -7.645 -1.450 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.625 -6.152 -2.643 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.667 -9.601 -2.806 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.331 -9.102 -3.192 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.998 -8.686 -4.296 1.00 0.00 H new ATOM 302 N PRO A 22 -6.586 -4.174 -2.423 1.00 0.00 N ATOM 303 CA PRO A 22 -6.433 -2.828 -1.798 1.00 0.00 C ATOM 304 C PRO A 22 -6.688 -2.873 -0.288 1.00 0.00 C ATOM 305 O PRO A 22 -6.759 -1.840 0.351 1.00 0.00 O ATOM 306 CB PRO A 22 -7.485 -1.986 -2.506 1.00 0.00 C ATOM 307 CG PRO A 22 -8.552 -2.937 -3.019 1.00 0.00 C ATOM 308 CD PRO A 22 -7.955 -4.346 -3.029 1.00 0.00 C ATOM 0 HA PRO A 22 -5.424 -2.430 -1.905 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.917 -1.256 -1.822 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.040 -1.427 -3.329 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.435 -2.901 -2.381 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -8.870 -2.650 -4.021 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -8.563 -5.040 -2.448 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -7.895 -4.745 -4.041 1.00 0.00 H new ATOM 316 N VAL A 23 -6.821 -4.048 0.295 1.00 0.00 N ATOM 317 CA VAL A 23 -7.064 -4.106 1.770 1.00 0.00 C ATOM 318 C VAL A 23 -6.021 -5.000 2.451 1.00 0.00 C ATOM 319 O VAL A 23 -5.579 -5.994 1.906 1.00 0.00 O ATOM 320 CB VAL A 23 -8.482 -4.625 2.035 1.00 0.00 C ATOM 321 CG1 VAL A 23 -8.648 -6.047 1.502 1.00 0.00 C ATOM 322 CG2 VAL A 23 -8.764 -4.604 3.542 1.00 0.00 C ATOM 0 H VAL A 23 -6.772 -4.950 -0.180 1.00 0.00 H new ATOM 0 HA VAL A 23 -6.971 -3.104 2.189 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.190 -3.977 1.519 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.662 -6.394 1.701 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.466 -6.056 0.427 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -7.935 -6.706 1.997 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.772 -4.973 3.729 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.044 -5.240 4.056 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.677 -3.583 3.914 1.00 0.00 H new ATOM 332 N CYS A 24 -5.634 -4.640 3.646 1.00 0.00 N ATOM 333 CA CYS A 24 -4.628 -5.441 4.401 1.00 0.00 C ATOM 334 C CYS A 24 -5.249 -5.853 5.738 1.00 0.00 C ATOM 335 O CYS A 24 -5.249 -5.097 6.692 1.00 0.00 O ATOM 336 CB CYS A 24 -3.375 -4.583 4.635 1.00 0.00 C ATOM 337 SG CYS A 24 -2.138 -5.496 5.602 1.00 0.00 S ATOM 0 H CYS A 24 -5.977 -3.814 4.137 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.343 -6.332 3.841 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.948 -4.287 3.677 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.649 -3.667 5.159 1.00 0.00 H new ATOM 342 N LYS A 25 -5.785 -7.043 5.807 1.00 0.00 N ATOM 343 CA LYS A 25 -6.419 -7.512 7.075 1.00 0.00 C ATOM 344 C LYS A 25 -5.800 -8.842 7.506 1.00 0.00 C ATOM 345 O LYS A 25 -5.425 -9.658 6.687 1.00 0.00 O ATOM 346 CB LYS A 25 -7.922 -7.698 6.857 1.00 0.00 C ATOM 347 CG LYS A 25 -8.156 -8.619 5.658 1.00 0.00 C ATOM 348 CD LYS A 25 -9.641 -8.974 5.567 1.00 0.00 C ATOM 349 CE LYS A 25 -10.386 -7.869 4.816 1.00 0.00 C ATOM 350 NZ LYS A 25 -11.517 -8.464 4.051 1.00 0.00 N ATOM 0 H LYS A 25 -5.811 -7.712 5.038 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.251 -6.768 7.854 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.379 -8.124 7.750 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.397 -6.732 6.685 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.832 -8.128 4.740 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.560 -9.526 5.761 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.767 -9.927 5.052 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.059 -9.094 6.567 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.760 -7.125 5.519 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.706 -7.353 4.138 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.696 -7.896 3.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.275 -9.437 3.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.370 -8.475 4.645 1.00 0.00 H new ATOM 364 N ARG A 26 -5.695 -9.063 8.793 1.00 0.00 N ATOM 365 CA ARG A 26 -5.105 -10.337 9.307 1.00 0.00 C ATOM 366 C ARG A 26 -3.665 -10.484 8.805 1.00 0.00 C ATOM 367 O ARG A 26 -3.194 -11.578 8.555 1.00 0.00 O ATOM 368 CB ARG A 26 -5.942 -11.526 8.826 1.00 0.00 C ATOM 369 CG ARG A 26 -7.070 -11.792 9.826 1.00 0.00 C ATOM 370 CD ARG A 26 -7.603 -13.213 9.630 1.00 0.00 C ATOM 371 NE ARG A 26 -8.569 -13.229 8.487 1.00 0.00 N ATOM 372 CZ ARG A 26 -9.738 -12.624 8.564 1.00 0.00 C ATOM 373 NH1 ARG A 26 -10.108 -11.981 9.648 1.00 0.00 N ATOM 374 NH2 ARG A 26 -10.545 -12.667 7.541 1.00 0.00 N ATOM 0 H ARG A 26 -5.996 -8.409 9.516 1.00 0.00 H new ATOM 0 HA ARG A 26 -5.104 -10.315 10.397 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.357 -11.317 7.840 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -5.313 -12.411 8.726 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -6.704 -11.667 10.845 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -7.873 -11.069 9.685 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -6.779 -13.898 9.433 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -8.094 -13.558 10.540 1.00 0.00 H new ATOM 0 HE ARG A 26 -8.317 -13.719 7.629 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -9.486 -11.942 10.455 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -11.018 -11.521 9.683 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -10.269 -13.164 6.694 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -11.452 -12.203 7.587 1.00 0.00 H new ATOM 388 N GLY A 27 -2.963 -9.387 8.662 1.00 0.00 N ATOM 389 CA GLY A 27 -1.549 -9.450 8.183 1.00 0.00 C ATOM 390 C GLY A 27 -1.500 -10.060 6.781 1.00 0.00 C ATOM 391 O GLY A 27 -0.525 -10.684 6.403 1.00 0.00 O ATOM 0 H GLY A 27 -3.310 -8.448 8.857 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.116 -8.450 8.169 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.950 -10.047 8.870 1.00 0.00 H new ATOM 395 N SER A 28 -2.541 -9.884 6.009 1.00 0.00 N ATOM 396 CA SER A 28 -2.560 -10.450 4.629 1.00 0.00 C ATOM 397 C SER A 28 -3.273 -9.476 3.692 1.00 0.00 C ATOM 398 O SER A 28 -3.901 -8.534 4.131 1.00 0.00 O ATOM 399 CB SER A 28 -3.302 -11.788 4.635 1.00 0.00 C ATOM 400 OG SER A 28 -2.432 -12.805 5.115 1.00 0.00 O ATOM 0 H SER A 28 -3.381 -9.371 6.277 1.00 0.00 H new ATOM 0 HA SER A 28 -1.537 -10.605 4.285 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.188 -11.723 5.267 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.645 -12.031 3.629 1.00 0.00 H new ATOM 0 HG SER A 28 -1.674 -12.904 4.501 1.00 0.00 H new ATOM 406 N CYS A 29 -3.176 -9.691 2.406 1.00 0.00 N ATOM 407 CA CYS A 29 -3.847 -8.768 1.440 1.00 0.00 C ATOM 408 C CYS A 29 -5.029 -9.468 0.777 1.00 0.00 C ATOM 409 O CYS A 29 -4.955 -10.633 0.432 1.00 0.00 O ATOM 410 CB CYS A 29 -2.865 -8.365 0.340 1.00 0.00 C ATOM 411 SG CYS A 29 -1.476 -7.466 1.056 1.00 0.00 S ATOM 0 H CYS A 29 -2.663 -10.464 1.982 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.189 -7.890 1.989 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.505 -9.252 -0.181 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.369 -7.743 -0.400 1.00 0.00 H new ATOM 416 N VAL A 30 -6.108 -8.756 0.563 1.00 0.00 N ATOM 417 CA VAL A 30 -7.277 -9.367 -0.115 1.00 0.00 C ATOM 418 C VAL A 30 -8.027 -8.276 -0.881 1.00 0.00 C ATOM 419 O VAL A 30 -7.675 -7.102 -0.828 1.00 0.00 O ATOM 420 CB VAL A 30 -8.198 -10.040 0.912 1.00 0.00 C ATOM 421 CG1 VAL A 30 -7.411 -11.100 1.684 1.00 0.00 C ATOM 422 CG2 VAL A 30 -8.740 -9.003 1.895 1.00 0.00 C ATOM 0 H VAL A 30 -6.223 -7.779 0.831 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.940 -10.133 -0.813 1.00 0.00 H new ATOM 0 HB VAL A 30 -9.032 -10.505 0.386 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -8.064 -11.579 2.414 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -7.032 -11.850 0.989 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -6.575 -10.628 2.200 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -9.392 -9.493 2.618 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.910 -8.529 2.418 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -9.306 -8.247 1.351 1.00 0.00 H new