USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=5 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 K(o=0,f=-0.57) 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= -0.309 K(o=-0.31,f=-1.2) USER MOD Single : A 18 CYS SG : rot -170:sc= -1.73 USER MOD Single : A 21 THR OG1 : rot -150:sc= -0.624 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot -61:sc= 0.439 USER MOD ----------------------------------------------------------------- ATOM 80 N PHE A 6 4.509 -5.432 -3.524 1.00 0.00 N ATOM 81 CA PHE A 6 4.930 -6.834 -3.227 1.00 0.00 C ATOM 82 C PHE A 6 3.913 -7.816 -3.817 1.00 0.00 C ATOM 83 O PHE A 6 4.134 -8.391 -4.865 1.00 0.00 O ATOM 84 CB PHE A 6 5.022 -7.029 -1.708 1.00 0.00 C ATOM 85 CG PHE A 6 6.204 -6.257 -1.172 1.00 0.00 C ATOM 86 CD1 PHE A 6 7.505 -6.642 -1.517 1.00 0.00 C ATOM 87 CD2 PHE A 6 5.999 -5.157 -0.330 1.00 0.00 C ATOM 88 CE1 PHE A 6 8.601 -5.927 -1.019 1.00 0.00 C ATOM 89 CE2 PHE A 6 7.095 -4.443 0.168 1.00 0.00 C ATOM 90 CZ PHE A 6 8.396 -4.827 -0.176 1.00 0.00 C ATOM 0 HA PHE A 6 5.906 -7.022 -3.674 1.00 0.00 H new ATOM 0 HB2 PHE A 6 4.104 -6.687 -1.230 1.00 0.00 H new ATOM 0 HB3 PHE A 6 5.128 -8.088 -1.472 1.00 0.00 H new ATOM 0 HD1 PHE A 6 7.663 -7.490 -2.167 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.995 -4.860 -0.065 1.00 0.00 H new ATOM 0 HE1 PHE A 6 9.605 -6.224 -1.285 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.937 -3.595 0.818 1.00 0.00 H new ATOM 0 HZ PHE A 6 9.242 -4.276 0.208 1.00 0.00 H new ATOM 100 N GLY A 7 2.804 -8.010 -3.152 1.00 0.00 N ATOM 101 CA GLY A 7 1.768 -8.954 -3.666 1.00 0.00 C ATOM 102 C GLY A 7 2.076 -10.373 -3.183 1.00 0.00 C ATOM 103 O GLY A 7 1.738 -11.342 -3.836 1.00 0.00 O ATOM 0 H GLY A 7 2.570 -7.553 -2.271 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.781 -8.648 -3.320 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.747 -8.927 -4.755 1.00 0.00 H new ATOM 107 N ASN A 8 2.712 -10.500 -2.045 1.00 0.00 N ATOM 108 CA ASN A 8 3.040 -11.857 -1.515 1.00 0.00 C ATOM 109 C ASN A 8 1.912 -12.358 -0.602 1.00 0.00 C ATOM 110 O ASN A 8 2.068 -13.345 0.094 1.00 0.00 O ATOM 111 CB ASN A 8 4.344 -11.787 -0.718 1.00 0.00 C ATOM 112 CG ASN A 8 5.486 -11.356 -1.640 1.00 0.00 C ATOM 113 OD1 ASN A 8 5.564 -11.790 -2.772 1.00 0.00 O ATOM 114 ND2 ASN A 8 6.381 -10.514 -1.201 1.00 0.00 N ATOM 0 H ASN A 8 3.018 -9.722 -1.461 1.00 0.00 H new ATOM 0 HA ASN A 8 3.152 -12.547 -2.351 1.00 0.00 H new ATOM 0 HB2 ASN A 8 4.241 -11.080 0.105 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.566 -12.759 -0.278 1.00 0.00 H new ATOM 0 HD21 ASN A 8 7.146 -10.220 -1.808 1.00 0.00 H new ATOM 0 HD22 ASN A 8 6.316 -10.150 -0.251 1.00 0.00 H new ATOM 121 N GLY A 9 0.777 -11.697 -0.597 1.00 0.00 N ATOM 122 CA GLY A 9 -0.353 -12.141 0.266 1.00 0.00 C ATOM 123 C GLY A 9 -0.112 -11.752 1.734 1.00 0.00 C ATOM 124 O GLY A 9 -0.922 -12.049 2.590 1.00 0.00 O ATOM 0 H GLY A 9 0.589 -10.866 -1.158 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.282 -11.691 -0.085 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.472 -13.222 0.187 1.00 0.00 H new ATOM 128 N ARG A 10 0.984 -11.087 2.037 1.00 0.00 N ATOM 129 CA ARG A 10 1.255 -10.687 3.450 1.00 0.00 C ATOM 130 C ARG A 10 1.518 -9.183 3.504 1.00 0.00 C ATOM 131 O ARG A 10 2.219 -8.637 2.674 1.00 0.00 O ATOM 132 CB ARG A 10 2.481 -11.439 3.971 1.00 0.00 C ATOM 133 CG ARG A 10 3.650 -11.215 3.014 1.00 0.00 C ATOM 134 CD ARG A 10 4.852 -12.047 3.467 1.00 0.00 C ATOM 135 NE ARG A 10 6.117 -11.359 3.057 1.00 0.00 N ATOM 136 CZ ARG A 10 7.298 -11.839 3.391 1.00 0.00 C ATOM 137 NH1 ARG A 10 7.420 -12.940 4.097 1.00 0.00 N ATOM 138 NH2 ARG A 10 8.374 -11.204 3.012 1.00 0.00 N ATOM 0 H ARG A 10 1.698 -10.807 1.364 1.00 0.00 H new ATOM 0 HA ARG A 10 0.393 -10.932 4.071 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.741 -11.088 4.970 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.262 -12.504 4.054 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.362 -11.495 2.001 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.915 -10.158 2.989 1.00 0.00 H new ATOM 0 HD2 ARG A 10 4.831 -12.178 4.549 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.807 -13.042 3.025 1.00 0.00 H new ATOM 0 HE ARG A 10 6.064 -10.501 2.508 1.00 0.00 H new ATOM 0 HH11 ARG A 10 6.588 -13.446 4.401 1.00 0.00 H new ATOM 0 HH12 ARG A 10 8.347 -13.289 4.341 1.00 0.00 H new ATOM 0 HH21 ARG A 10 8.294 -10.347 2.464 1.00 0.00 H new ATOM 0 HH22 ARG A 10 9.294 -11.565 3.264 1.00 0.00 H new ATOM 152 N CYS A 11 0.955 -8.515 4.473 1.00 0.00 N ATOM 153 CA CYS A 11 1.160 -7.038 4.587 1.00 0.00 C ATOM 154 C CYS A 11 1.078 -6.590 6.045 1.00 0.00 C ATOM 155 O CYS A 11 0.604 -7.306 6.906 1.00 0.00 O ATOM 156 CB CYS A 11 0.076 -6.303 3.795 1.00 0.00 C ATOM 157 SG CYS A 11 -1.565 -6.887 4.308 1.00 0.00 S ATOM 0 H CYS A 11 0.361 -8.926 5.193 1.00 0.00 H new ATOM 0 HA CYS A 11 2.148 -6.803 4.191 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.158 -5.229 3.960 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.215 -6.473 2.727 1.00 0.00 H new ATOM 162 N SER A 12 1.510 -5.386 6.306 1.00 0.00 N ATOM 163 CA SER A 12 1.440 -4.834 7.691 1.00 0.00 C ATOM 164 C SER A 12 0.333 -3.772 7.748 1.00 0.00 C ATOM 165 O SER A 12 -0.235 -3.502 8.788 1.00 0.00 O ATOM 166 CB SER A 12 2.781 -4.201 8.062 1.00 0.00 C ATOM 167 OG SER A 12 2.794 -3.910 9.454 1.00 0.00 O ATOM 0 H SER A 12 1.912 -4.755 5.613 1.00 0.00 H new ATOM 0 HA SER A 12 1.219 -5.635 8.396 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.597 -4.879 7.813 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.937 -3.289 7.487 1.00 0.00 H new ATOM 0 HG SER A 12 3.653 -3.505 9.696 1.00 0.00 H new ATOM 173 N SER A 13 0.022 -3.183 6.623 1.00 0.00 N ATOM 174 CA SER A 13 -1.046 -2.149 6.560 1.00 0.00 C ATOM 175 C SER A 13 -1.684 -2.199 5.170 1.00 0.00 C ATOM 176 O SER A 13 -1.285 -2.985 4.330 1.00 0.00 O ATOM 177 CB SER A 13 -0.438 -0.765 6.799 1.00 0.00 C ATOM 178 OG SER A 13 0.786 -0.661 6.083 1.00 0.00 O ATOM 0 H SER A 13 0.473 -3.381 5.730 1.00 0.00 H new ATOM 0 HA SER A 13 -1.799 -2.339 7.325 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.131 0.011 6.473 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.264 -0.610 7.864 1.00 0.00 H new ATOM 0 HG SER A 13 1.178 0.225 6.232 1.00 0.00 H new ATOM 184 N ASN A 14 -2.669 -1.377 4.919 1.00 0.00 N ATOM 185 CA ASN A 14 -3.335 -1.386 3.582 1.00 0.00 C ATOM 186 C ASN A 14 -2.334 -0.984 2.493 1.00 0.00 C ATOM 187 O ASN A 14 -2.357 -1.508 1.394 1.00 0.00 O ATOM 188 CB ASN A 14 -4.503 -0.397 3.589 1.00 0.00 C ATOM 189 CG ASN A 14 -5.776 -1.113 4.042 1.00 0.00 C ATOM 190 OD1 ASN A 14 -5.765 -1.837 5.018 1.00 0.00 O ATOM 191 ND2 ASN A 14 -6.882 -0.942 3.370 1.00 0.00 N ATOM 0 H ASN A 14 -3.042 -0.699 5.583 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.704 -2.390 3.374 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.284 0.436 4.257 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -4.644 0.022 2.593 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.736 -1.416 3.664 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.892 -0.335 2.551 1.00 0.00 H new ATOM 198 N ARG A 15 -1.463 -0.053 2.788 1.00 0.00 N ATOM 199 CA ARG A 15 -0.464 0.399 1.770 1.00 0.00 C ATOM 200 C ARG A 15 0.550 -0.710 1.461 1.00 0.00 C ATOM 201 O ARG A 15 1.316 -0.599 0.521 1.00 0.00 O ATOM 202 CB ARG A 15 0.274 1.631 2.297 1.00 0.00 C ATOM 203 CG ARG A 15 0.674 2.528 1.123 1.00 0.00 C ATOM 204 CD ARG A 15 1.009 3.929 1.641 1.00 0.00 C ATOM 205 NE ARG A 15 -0.201 4.801 1.542 1.00 0.00 N ATOM 206 CZ ARG A 15 -0.116 6.112 1.658 1.00 0.00 C ATOM 207 NH1 ARG A 15 1.034 6.712 1.863 1.00 0.00 N ATOM 208 NH2 ARG A 15 -1.201 6.832 1.565 1.00 0.00 N ATOM 0 H ARG A 15 -1.400 0.415 3.692 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.995 0.644 0.850 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -0.364 2.182 2.988 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.160 1.327 2.854 1.00 0.00 H new ATOM 0 HG2 ARG A 15 1.535 2.105 0.605 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.139 2.581 0.399 1.00 0.00 H new ATOM 0 HD2 ARG A 15 1.347 3.874 2.676 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.827 4.357 1.061 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.113 4.373 1.381 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.890 6.162 1.936 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.071 7.728 1.949 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -2.101 6.380 1.404 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.149 7.847 1.653 1.00 0.00 H new ATOM 222 N ASP A 16 0.565 -1.773 2.226 1.00 0.00 N ATOM 223 CA ASP A 16 1.532 -2.876 1.953 1.00 0.00 C ATOM 224 C ASP A 16 0.907 -3.907 1.001 1.00 0.00 C ATOM 225 O ASP A 16 1.400 -5.012 0.877 1.00 0.00 O ATOM 226 CB ASP A 16 1.898 -3.561 3.267 1.00 0.00 C ATOM 227 CG ASP A 16 3.118 -2.872 3.881 1.00 0.00 C ATOM 228 OD1 ASP A 16 4.067 -2.634 3.154 1.00 0.00 O ATOM 229 OD2 ASP A 16 3.081 -2.594 5.069 1.00 0.00 O ATOM 0 H ASP A 16 -0.050 -1.923 3.026 1.00 0.00 H new ATOM 0 HA ASP A 16 2.425 -2.459 1.488 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.057 -3.517 3.958 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.113 -4.615 3.092 1.00 0.00 H new ATOM 234 N CYS A 17 -0.171 -3.563 0.330 1.00 0.00 N ATOM 235 CA CYS A 17 -0.811 -4.539 -0.605 1.00 0.00 C ATOM 236 C CYS A 17 -0.697 -4.034 -2.046 1.00 0.00 C ATOM 237 O CYS A 17 -0.035 -3.050 -2.316 1.00 0.00 O ATOM 238 CB CYS A 17 -2.283 -4.706 -0.238 1.00 0.00 C ATOM 239 SG CYS A 17 -2.411 -5.558 1.350 1.00 0.00 S ATOM 0 H CYS A 17 -0.630 -2.654 0.391 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.303 -5.500 -0.522 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.768 -3.732 -0.181 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.800 -5.274 -1.011 1.00 0.00 H new ATOM 244 N CYS A 18 -1.334 -4.708 -2.975 1.00 0.00 N ATOM 245 CA CYS A 18 -1.261 -4.275 -4.403 1.00 0.00 C ATOM 246 C CYS A 18 -2.643 -3.814 -4.873 1.00 0.00 C ATOM 247 O CYS A 18 -3.583 -3.757 -4.102 1.00 0.00 O ATOM 248 CB CYS A 18 -0.794 -5.449 -5.271 1.00 0.00 C ATOM 249 SG CYS A 18 0.772 -6.096 -4.631 1.00 0.00 S ATOM 0 H CYS A 18 -1.901 -5.539 -2.804 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.554 -3.450 -4.493 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.549 -6.235 -5.274 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.669 -5.123 -6.304 1.00 0.00 H new ATOM 0 HG CYS A 18 1.270 -6.945 -5.480 1.00 0.00 H new ATOM 254 N GLU A 19 -2.769 -3.480 -6.133 1.00 0.00 N ATOM 255 CA GLU A 19 -4.083 -3.017 -6.667 1.00 0.00 C ATOM 256 C GLU A 19 -5.105 -4.152 -6.584 1.00 0.00 C ATOM 257 O GLU A 19 -6.230 -3.956 -6.165 1.00 0.00 O ATOM 258 CB GLU A 19 -3.917 -2.587 -8.127 1.00 0.00 C ATOM 259 CG GLU A 19 -5.070 -1.663 -8.527 1.00 0.00 C ATOM 260 CD GLU A 19 -5.506 -1.974 -9.962 1.00 0.00 C ATOM 261 OE1 GLU A 19 -4.816 -1.551 -10.875 1.00 0.00 O ATOM 262 OE2 GLU A 19 -6.522 -2.630 -10.122 1.00 0.00 O ATOM 0 H GLU A 19 -2.013 -3.509 -6.817 1.00 0.00 H new ATOM 0 HA GLU A 19 -4.434 -2.172 -6.074 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.964 -2.074 -8.259 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -3.899 -3.464 -8.775 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.909 -1.796 -7.845 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -4.758 -0.621 -8.449 1.00 0.00 H new ATOM 269 N LEU A 20 -4.720 -5.340 -6.981 1.00 0.00 N ATOM 270 CA LEU A 20 -5.664 -6.502 -6.928 1.00 0.00 C ATOM 271 C LEU A 20 -6.164 -6.716 -5.491 1.00 0.00 C ATOM 272 O LEU A 20 -7.196 -7.321 -5.273 1.00 0.00 O ATOM 273 CB LEU A 20 -4.952 -7.761 -7.428 1.00 0.00 C ATOM 274 CG LEU A 20 -3.632 -7.956 -6.670 1.00 0.00 C ATOM 275 CD1 LEU A 20 -3.795 -9.073 -5.641 1.00 0.00 C ATOM 276 CD2 LEU A 20 -2.524 -8.335 -7.657 1.00 0.00 C ATOM 0 H LEU A 20 -3.790 -5.557 -7.341 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.522 -6.294 -7.567 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -5.593 -8.631 -7.287 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.758 -7.678 -8.497 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.367 -7.028 -6.164 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -2.857 -9.211 -5.103 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.582 -8.806 -4.936 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.062 -10.000 -6.149 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -1.587 -8.473 -7.117 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -2.790 -9.262 -8.165 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -2.405 -7.540 -8.393 1.00 0.00 H new ATOM 288 N THR A 21 -5.447 -6.214 -4.513 1.00 0.00 N ATOM 289 CA THR A 21 -5.882 -6.371 -3.094 1.00 0.00 C ATOM 290 C THR A 21 -5.753 -5.015 -2.390 1.00 0.00 C ATOM 291 O THR A 21 -4.727 -4.723 -1.816 1.00 0.00 O ATOM 292 CB THR A 21 -4.984 -7.392 -2.390 1.00 0.00 C ATOM 293 OG1 THR A 21 -3.620 -7.067 -2.635 1.00 0.00 O ATOM 294 CG2 THR A 21 -5.279 -8.801 -2.915 1.00 0.00 C ATOM 0 H THR A 21 -4.575 -5.700 -4.641 1.00 0.00 H new ATOM 0 HA THR A 21 -6.915 -6.718 -3.060 1.00 0.00 H new ATOM 0 HB THR A 21 -5.181 -7.365 -1.318 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.082 -7.886 -2.630 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.635 -9.520 -2.408 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.323 -9.050 -2.723 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.089 -8.837 -3.988 1.00 0.00 H new ATOM 302 N PRO A 22 -6.791 -4.211 -2.455 1.00 0.00 N ATOM 303 CA PRO A 22 -6.809 -2.852 -1.827 1.00 0.00 C ATOM 304 C PRO A 22 -7.009 -2.913 -0.307 1.00 0.00 C ATOM 305 O PRO A 22 -7.132 -1.883 0.333 1.00 0.00 O ATOM 306 CB PRO A 22 -7.982 -2.158 -2.501 1.00 0.00 C ATOM 307 CG PRO A 22 -8.919 -3.244 -2.991 1.00 0.00 C ATOM 308 CD PRO A 22 -8.091 -4.516 -3.159 1.00 0.00 C ATOM 0 HA PRO A 22 -5.862 -2.329 -1.963 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -8.492 -1.496 -1.801 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.639 -1.541 -3.332 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.728 -3.404 -2.279 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -9.379 -2.957 -3.937 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -8.591 -5.377 -2.716 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -7.928 -4.749 -4.211 1.00 0.00 H new ATOM 316 N VAL A 23 -7.041 -4.088 0.287 1.00 0.00 N ATOM 317 CA VAL A 23 -7.232 -4.149 1.773 1.00 0.00 C ATOM 318 C VAL A 23 -6.146 -5.015 2.432 1.00 0.00 C ATOM 319 O VAL A 23 -5.673 -5.982 1.866 1.00 0.00 O ATOM 320 CB VAL A 23 -8.629 -4.704 2.093 1.00 0.00 C ATOM 321 CG1 VAL A 23 -8.726 -6.194 1.737 1.00 0.00 C ATOM 322 CG2 VAL A 23 -8.917 -4.506 3.585 1.00 0.00 C ATOM 0 H VAL A 23 -6.945 -4.988 -0.183 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.146 -3.140 2.177 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.365 -4.166 1.496 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.725 -6.560 1.974 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.534 -6.327 0.672 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -7.988 -6.754 2.312 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.907 -4.897 3.820 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.168 -5.036 4.174 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.881 -3.443 3.825 1.00 0.00 H new ATOM 332 N CYS A 24 -5.770 -4.670 3.636 1.00 0.00 N ATOM 333 CA CYS A 24 -4.735 -5.452 4.373 1.00 0.00 C ATOM 334 C CYS A 24 -5.339 -5.902 5.707 1.00 0.00 C ATOM 335 O CYS A 24 -5.374 -5.153 6.665 1.00 0.00 O ATOM 336 CB CYS A 24 -3.505 -4.564 4.617 1.00 0.00 C ATOM 337 SG CYS A 24 -2.241 -5.460 5.566 1.00 0.00 S ATOM 0 H CYS A 24 -6.142 -3.869 4.146 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.425 -6.323 3.796 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.089 -4.241 3.663 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.801 -3.664 5.156 1.00 0.00 H new ATOM 342 N LYS A 25 -5.823 -7.114 5.765 1.00 0.00 N ATOM 343 CA LYS A 25 -6.440 -7.620 7.029 1.00 0.00 C ATOM 344 C LYS A 25 -5.808 -8.957 7.421 1.00 0.00 C ATOM 345 O LYS A 25 -5.429 -9.746 6.578 1.00 0.00 O ATOM 346 CB LYS A 25 -7.943 -7.812 6.818 1.00 0.00 C ATOM 347 CG LYS A 25 -8.598 -6.456 6.545 1.00 0.00 C ATOM 348 CD LYS A 25 -8.894 -5.755 7.871 1.00 0.00 C ATOM 349 CE LYS A 25 -9.199 -4.278 7.611 1.00 0.00 C ATOM 350 NZ LYS A 25 -10.568 -4.149 7.035 1.00 0.00 N ATOM 0 H LYS A 25 -5.818 -7.778 4.991 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.268 -6.896 7.826 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.120 -8.488 5.982 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.389 -8.272 7.700 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.939 -5.839 5.934 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.520 -6.593 5.980 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.741 -6.231 8.365 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.040 -5.848 8.542 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.128 -3.712 8.540 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.463 -3.859 6.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.777 -3.146 6.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.619 -4.677 6.140 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.264 -4.534 7.705 1.00 0.00 H new ATOM 364 N ARG A 26 -5.699 -9.214 8.702 1.00 0.00 N ATOM 365 CA ARG A 26 -5.098 -10.498 9.176 1.00 0.00 C ATOM 366 C ARG A 26 -3.658 -10.618 8.669 1.00 0.00 C ATOM 367 O ARG A 26 -3.183 -11.700 8.379 1.00 0.00 O ATOM 368 CB ARG A 26 -5.925 -11.679 8.657 1.00 0.00 C ATOM 369 CG ARG A 26 -7.017 -12.020 9.673 1.00 0.00 C ATOM 370 CD ARG A 26 -7.936 -13.096 9.092 1.00 0.00 C ATOM 371 NE ARG A 26 -8.694 -13.756 10.201 1.00 0.00 N ATOM 372 CZ ARG A 26 -9.772 -14.478 9.962 1.00 0.00 C ATOM 373 NH1 ARG A 26 -10.229 -14.650 8.743 1.00 0.00 N ATOM 374 NH2 ARG A 26 -10.400 -15.034 10.962 1.00 0.00 N ATOM 0 H ARG A 26 -6.003 -8.584 9.444 1.00 0.00 H new ATOM 0 HA ARG A 26 -5.096 -10.509 10.266 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.373 -11.429 7.695 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -5.282 -12.544 8.494 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -6.568 -12.373 10.601 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -7.593 -11.127 9.917 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -8.629 -12.651 8.378 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -7.349 -13.836 8.548 1.00 0.00 H new ATOM 0 HE ARG A 26 -8.370 -13.645 11.162 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -9.748 -14.220 7.953 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -11.065 -15.213 8.586 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -10.056 -14.908 11.914 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -11.235 -15.595 10.792 1.00 0.00 H new ATOM 388 N GLY A 27 -2.962 -9.514 8.565 1.00 0.00 N ATOM 389 CA GLY A 27 -1.548 -9.551 8.083 1.00 0.00 C ATOM 390 C GLY A 27 -1.496 -10.133 6.668 1.00 0.00 C ATOM 391 O GLY A 27 -0.518 -10.741 6.275 1.00 0.00 O ATOM 0 H GLY A 27 -3.314 -8.585 8.794 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.126 -8.546 8.088 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.940 -10.155 8.757 1.00 0.00 H new ATOM 395 N SER A 28 -2.543 -9.951 5.904 1.00 0.00 N ATOM 396 CA SER A 28 -2.563 -10.490 4.514 1.00 0.00 C ATOM 397 C SER A 28 -3.295 -9.508 3.601 1.00 0.00 C ATOM 398 O SER A 28 -3.934 -8.583 4.062 1.00 0.00 O ATOM 399 CB SER A 28 -3.284 -11.838 4.497 1.00 0.00 C ATOM 400 OG SER A 28 -2.385 -12.856 4.919 1.00 0.00 O ATOM 0 H SER A 28 -3.386 -9.451 6.185 1.00 0.00 H new ATOM 0 HA SER A 28 -1.540 -10.624 4.161 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.152 -11.808 5.155 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.652 -12.054 3.494 1.00 0.00 H new ATOM 0 HG SER A 28 -1.625 -12.898 4.301 1.00 0.00 H new ATOM 406 N CYS A 29 -3.202 -9.696 2.310 1.00 0.00 N ATOM 407 CA CYS A 29 -3.892 -8.764 1.364 1.00 0.00 C ATOM 408 C CYS A 29 -5.079 -9.468 0.707 1.00 0.00 C ATOM 409 O CYS A 29 -4.985 -10.613 0.306 1.00 0.00 O ATOM 410 CB CYS A 29 -2.914 -8.332 0.270 1.00 0.00 C ATOM 411 SG CYS A 29 -1.575 -7.362 0.995 1.00 0.00 S ATOM 0 H CYS A 29 -2.679 -10.453 1.869 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.243 -7.895 1.920 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.508 -9.209 -0.235 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.435 -7.743 -0.484 1.00 0.00 H new ATOM 416 N VAL A 30 -6.190 -8.783 0.576 1.00 0.00 N ATOM 417 CA VAL A 30 -7.374 -9.400 -0.077 1.00 0.00 C ATOM 418 C VAL A 30 -8.204 -8.306 -0.756 1.00 0.00 C ATOM 419 O VAL A 30 -7.806 -7.148 -0.822 1.00 0.00 O ATOM 420 CB VAL A 30 -8.222 -10.147 0.965 1.00 0.00 C ATOM 421 CG1 VAL A 30 -7.347 -11.169 1.692 1.00 0.00 C ATOM 422 CG2 VAL A 30 -8.798 -9.161 1.985 1.00 0.00 C ATOM 0 H VAL A 30 -6.322 -7.823 0.895 1.00 0.00 H new ATOM 0 HA VAL A 30 -7.043 -10.117 -0.828 1.00 0.00 H new ATOM 0 HB VAL A 30 -9.042 -10.653 0.456 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.946 -11.700 2.432 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -6.945 -11.881 0.972 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -6.526 -10.655 2.192 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -9.396 -9.703 2.717 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.983 -8.645 2.493 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -9.425 -8.432 1.472 1.00 0.00 H new