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 X(o=0,f=0) USER MOD Single : A 12 SER OG : rot 54:sc= 1.27 USER MOD Single : A 13 SER OG : rot -63:sc= 0.8 USER MOD Single : A 14 ASN : amide:sc= -0.456 X(o=-0.46,f=-0.94) USER MOD Single : A 18 CYS SG : rot -50:sc= -2.35 USER MOD Single : A 21 THR OG1 : rot 28:sc= -1.15 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot -60:sc= 0.552 USER MOD ----------------------------------------------------------------- ATOM 80 N PHE A 6 4.270 -5.304 -3.388 1.00 0.00 N ATOM 81 CA PHE A 6 4.665 -6.689 -2.990 1.00 0.00 C ATOM 82 C PHE A 6 3.724 -7.709 -3.638 1.00 0.00 C ATOM 83 O PHE A 6 4.056 -8.321 -4.636 1.00 0.00 O ATOM 84 CB PHE A 6 4.606 -6.819 -1.463 1.00 0.00 C ATOM 85 CG PHE A 6 5.669 -5.945 -0.842 1.00 0.00 C ATOM 86 CD1 PHE A 6 6.978 -6.425 -0.708 1.00 0.00 C ATOM 87 CD2 PHE A 6 5.347 -4.657 -0.401 1.00 0.00 C ATOM 88 CE1 PHE A 6 7.964 -5.615 -0.133 1.00 0.00 C ATOM 89 CE2 PHE A 6 6.333 -3.846 0.175 1.00 0.00 C ATOM 90 CZ PHE A 6 7.642 -4.326 0.309 1.00 0.00 C ATOM 0 HA PHE A 6 5.682 -6.884 -3.330 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.621 -6.525 -1.100 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.757 -7.858 -1.170 1.00 0.00 H new ATOM 0 HD1 PHE A 6 7.226 -7.419 -1.048 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.337 -4.288 -0.505 1.00 0.00 H new ATOM 0 HE1 PHE A 6 8.974 -5.984 -0.030 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.084 -2.852 0.515 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.403 -3.702 0.753 1.00 0.00 H new ATOM 100 N GLY A 7 2.556 -7.899 -3.079 1.00 0.00 N ATOM 101 CA GLY A 7 1.592 -8.883 -3.655 1.00 0.00 C ATOM 102 C GLY A 7 1.979 -10.297 -3.219 1.00 0.00 C ATOM 103 O GLY A 7 1.719 -11.260 -3.917 1.00 0.00 O ATOM 0 H GLY A 7 2.228 -7.412 -2.245 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.580 -8.653 -3.322 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.593 -8.814 -4.743 1.00 0.00 H new ATOM 107 N ASN A 8 2.596 -10.429 -2.071 1.00 0.00 N ATOM 108 CA ASN A 8 2.999 -11.782 -1.585 1.00 0.00 C ATOM 109 C ASN A 8 1.919 -12.364 -0.660 1.00 0.00 C ATOM 110 O ASN A 8 2.123 -13.389 -0.037 1.00 0.00 O ATOM 111 CB ASN A 8 4.319 -11.672 -0.819 1.00 0.00 C ATOM 112 CG ASN A 8 5.483 -11.635 -1.810 1.00 0.00 C ATOM 113 OD1 ASN A 8 5.798 -10.596 -2.357 1.00 0.00 O ATOM 114 ND2 ASN A 8 6.141 -12.732 -2.067 1.00 0.00 N ATOM 0 H ASN A 8 2.838 -9.657 -1.450 1.00 0.00 H new ATOM 0 HA ASN A 8 3.121 -12.443 -2.443 1.00 0.00 H new ATOM 0 HB2 ASN A 8 4.321 -10.771 -0.205 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.431 -12.519 -0.142 1.00 0.00 H new ATOM 0 HD21 ASN A 8 6.919 -12.717 -2.726 1.00 0.00 H new ATOM 0 HD22 ASN A 8 5.877 -13.604 -1.608 1.00 0.00 H new ATOM 121 N GLY A 9 0.773 -11.729 -0.570 1.00 0.00 N ATOM 122 CA GLY A 9 -0.314 -12.254 0.304 1.00 0.00 C ATOM 123 C GLY A 9 -0.092 -11.848 1.770 1.00 0.00 C ATOM 124 O GLY A 9 -0.933 -12.104 2.611 1.00 0.00 O ATOM 0 H GLY A 9 0.548 -10.868 -1.068 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.276 -11.874 -0.040 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.354 -13.341 0.227 1.00 0.00 H new ATOM 128 N ARG A 10 1.018 -11.219 2.089 1.00 0.00 N ATOM 129 CA ARG A 10 1.269 -10.809 3.504 1.00 0.00 C ATOM 130 C ARG A 10 1.547 -9.307 3.554 1.00 0.00 C ATOM 131 O ARG A 10 2.255 -8.770 2.722 1.00 0.00 O ATOM 132 CB ARG A 10 2.476 -11.568 4.055 1.00 0.00 C ATOM 133 CG ARG A 10 3.668 -11.360 3.123 1.00 0.00 C ATOM 134 CD ARG A 10 4.857 -12.185 3.616 1.00 0.00 C ATOM 135 NE ARG A 10 4.491 -13.635 3.618 1.00 0.00 N ATOM 136 CZ ARG A 10 5.226 -14.528 4.250 1.00 0.00 C ATOM 137 NH1 ARG A 10 6.313 -14.187 4.906 1.00 0.00 N ATOM 138 NH2 ARG A 10 4.867 -15.783 4.224 1.00 0.00 N ATOM 0 H ARG A 10 1.757 -10.974 1.430 1.00 0.00 H new ATOM 0 HA ARG A 10 0.392 -11.040 4.108 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.717 -11.214 5.057 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.246 -12.630 4.139 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.404 -11.655 2.108 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.935 -10.304 3.088 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.721 -12.018 2.973 1.00 0.00 H new ATOM 0 HD3 ARG A 10 5.141 -11.869 4.620 1.00 0.00 H new ATOM 0 HE ARG A 10 3.655 -13.939 3.120 1.00 0.00 H new ATOM 0 HH11 ARG A 10 6.606 -13.210 4.935 1.00 0.00 H new ATOM 0 HH12 ARG A 10 6.863 -14.899 5.386 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.026 -16.063 3.719 1.00 0.00 H new ATOM 0 HH22 ARG A 10 5.427 -16.484 4.709 1.00 0.00 H new ATOM 152 N CYS A 11 0.990 -8.630 4.519 1.00 0.00 N ATOM 153 CA CYS A 11 1.208 -7.156 4.629 1.00 0.00 C ATOM 154 C CYS A 11 1.121 -6.703 6.086 1.00 0.00 C ATOM 155 O CYS A 11 0.760 -7.454 6.969 1.00 0.00 O ATOM 156 CB CYS A 11 0.136 -6.414 3.827 1.00 0.00 C ATOM 157 SG CYS A 11 -1.514 -6.980 4.336 1.00 0.00 S ATOM 0 H CYS A 11 0.391 -9.033 5.240 1.00 0.00 H new ATOM 0 HA CYS A 11 2.200 -6.930 4.238 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.228 -5.340 3.987 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.279 -6.591 2.761 1.00 0.00 H new ATOM 162 N SER A 12 1.419 -5.453 6.319 1.00 0.00 N ATOM 163 CA SER A 12 1.332 -4.886 7.695 1.00 0.00 C ATOM 164 C SER A 12 0.401 -3.656 7.682 1.00 0.00 C ATOM 165 O SER A 12 0.237 -2.984 8.682 1.00 0.00 O ATOM 166 CB SER A 12 2.725 -4.465 8.163 1.00 0.00 C ATOM 167 OG SER A 12 3.456 -3.951 7.058 1.00 0.00 O ATOM 0 H SER A 12 1.723 -4.792 5.604 1.00 0.00 H new ATOM 0 HA SER A 12 0.934 -5.639 8.375 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.646 -3.709 8.945 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.249 -5.317 8.596 1.00 0.00 H new ATOM 0 HG SER A 12 2.939 -3.240 6.626 1.00 0.00 H new ATOM 173 N SER A 13 -0.211 -3.362 6.553 1.00 0.00 N ATOM 174 CA SER A 13 -1.127 -2.194 6.455 1.00 0.00 C ATOM 175 C SER A 13 -1.755 -2.200 5.059 1.00 0.00 C ATOM 176 O SER A 13 -1.347 -2.958 4.200 1.00 0.00 O ATOM 177 CB SER A 13 -0.338 -0.900 6.661 1.00 0.00 C ATOM 178 OG SER A 13 0.821 -0.921 5.838 1.00 0.00 O ATOM 0 H SER A 13 -0.107 -3.894 5.689 1.00 0.00 H new ATOM 0 HA SER A 13 -1.902 -2.255 7.219 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.958 -0.039 6.413 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.053 -0.797 7.708 1.00 0.00 H new ATOM 0 HG SER A 13 1.401 -1.664 6.108 1.00 0.00 H new ATOM 184 N ASN A 14 -2.740 -1.372 4.825 1.00 0.00 N ATOM 185 CA ASN A 14 -3.393 -1.345 3.479 1.00 0.00 C ATOM 186 C ASN A 14 -2.369 -0.941 2.412 1.00 0.00 C ATOM 187 O ASN A 14 -2.366 -1.465 1.314 1.00 0.00 O ATOM 188 CB ASN A 14 -4.545 -0.339 3.491 1.00 0.00 C ATOM 189 CG ASN A 14 -5.835 -1.050 3.908 1.00 0.00 C ATOM 190 OD1 ASN A 14 -5.855 -1.775 4.882 1.00 0.00 O ATOM 191 ND2 ASN A 14 -6.920 -0.874 3.204 1.00 0.00 N ATOM 0 H ASN A 14 -3.121 -0.714 5.505 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.779 -2.338 3.247 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.325 0.475 4.182 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -4.665 0.106 2.503 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.784 -1.345 3.472 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.904 -0.265 2.386 1.00 0.00 H new ATOM 198 N ARG A 15 -1.501 -0.014 2.729 1.00 0.00 N ATOM 199 CA ARG A 15 -0.476 0.432 1.737 1.00 0.00 C ATOM 200 C ARG A 15 0.545 -0.682 1.468 1.00 0.00 C ATOM 201 O ARG A 15 1.337 -0.586 0.549 1.00 0.00 O ATOM 202 CB ARG A 15 0.248 1.668 2.274 1.00 0.00 C ATOM 203 CG ARG A 15 -0.460 2.931 1.778 1.00 0.00 C ATOM 204 CD ARG A 15 0.220 4.173 2.366 1.00 0.00 C ATOM 205 NE ARG A 15 0.460 5.169 1.276 1.00 0.00 N ATOM 206 CZ ARG A 15 1.146 6.274 1.494 1.00 0.00 C ATOM 207 NH1 ARG A 15 1.648 6.551 2.676 1.00 0.00 N ATOM 208 NH2 ARG A 15 1.331 7.112 0.511 1.00 0.00 N ATOM 0 H ARG A 15 -1.458 0.454 3.634 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.980 0.673 0.801 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.261 1.650 3.364 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.286 1.667 1.943 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.432 2.971 0.689 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.510 2.908 2.069 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.407 4.611 3.143 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.164 3.897 2.836 1.00 0.00 H new ATOM 0 HE ARG A 15 0.085 4.990 0.344 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.511 5.904 3.453 1.00 0.00 H new ATOM 0 HH12 ARG A 15 2.175 7.413 2.817 1.00 0.00 H new ATOM 0 HH21 ARG A 15 0.947 6.908 -0.412 1.00 0.00 H new ATOM 0 HH22 ARG A 15 1.860 7.971 0.665 1.00 0.00 H new ATOM 222 N ASP A 16 0.536 -1.734 2.250 1.00 0.00 N ATOM 223 CA ASP A 16 1.506 -2.844 2.024 1.00 0.00 C ATOM 224 C ASP A 16 0.908 -3.881 1.060 1.00 0.00 C ATOM 225 O ASP A 16 1.406 -4.987 0.959 1.00 0.00 O ATOM 226 CB ASP A 16 1.818 -3.518 3.361 1.00 0.00 C ATOM 227 CG ASP A 16 2.967 -2.779 4.049 1.00 0.00 C ATOM 228 OD1 ASP A 16 4.021 -2.668 3.444 1.00 0.00 O ATOM 229 OD2 ASP A 16 2.774 -2.337 5.170 1.00 0.00 O ATOM 0 H ASP A 16 -0.102 -1.869 3.034 1.00 0.00 H new ATOM 0 HA ASP A 16 2.419 -2.438 1.588 1.00 0.00 H new ATOM 0 HB2 ASP A 16 0.934 -3.512 3.999 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.087 -4.562 3.200 1.00 0.00 H new ATOM 234 N CYS A 17 -0.149 -3.543 0.352 1.00 0.00 N ATOM 235 CA CYS A 17 -0.758 -4.526 -0.595 1.00 0.00 C ATOM 236 C CYS A 17 -0.671 -3.992 -2.028 1.00 0.00 C ATOM 237 O CYS A 17 -0.015 -3.001 -2.288 1.00 0.00 O ATOM 238 CB CYS A 17 -2.220 -4.759 -0.219 1.00 0.00 C ATOM 239 SG CYS A 17 -2.297 -5.579 1.389 1.00 0.00 S ATOM 0 H CYS A 17 -0.610 -2.634 0.391 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.214 -5.468 -0.533 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.754 -3.810 -0.182 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.710 -5.371 -0.976 1.00 0.00 H new ATOM 244 N CYS A 18 -1.319 -4.650 -2.962 1.00 0.00 N ATOM 245 CA CYS A 18 -1.264 -4.189 -4.382 1.00 0.00 C ATOM 246 C CYS A 18 -2.658 -3.749 -4.840 1.00 0.00 C ATOM 247 O CYS A 18 -3.597 -3.728 -4.067 1.00 0.00 O ATOM 248 CB CYS A 18 -0.768 -5.333 -5.274 1.00 0.00 C ATOM 249 SG CYS A 18 0.802 -5.970 -4.629 1.00 0.00 S ATOM 0 H CYS A 18 -1.882 -5.485 -2.800 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.579 -3.345 -4.459 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.510 -6.131 -5.306 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.636 -4.979 -6.297 1.00 0.00 H new ATOM 0 HG CYS A 18 1.616 -4.980 -4.414 1.00 0.00 H new ATOM 254 N GLU A 19 -2.793 -3.392 -6.093 1.00 0.00 N ATOM 255 CA GLU A 19 -4.119 -2.944 -6.616 1.00 0.00 C ATOM 256 C GLU A 19 -5.130 -4.089 -6.521 1.00 0.00 C ATOM 257 O GLU A 19 -6.247 -3.904 -6.079 1.00 0.00 O ATOM 258 CB GLU A 19 -3.972 -2.518 -8.079 1.00 0.00 C ATOM 259 CG GLU A 19 -4.938 -1.369 -8.378 1.00 0.00 C ATOM 260 CD GLU A 19 -6.235 -1.931 -8.964 1.00 0.00 C ATOM 261 OE1 GLU A 19 -6.724 -2.916 -8.434 1.00 0.00 O ATOM 262 OE2 GLU A 19 -6.718 -1.368 -9.932 1.00 0.00 O ATOM 0 H GLU A 19 -2.038 -3.392 -6.779 1.00 0.00 H new ATOM 0 HA GLU A 19 -4.472 -2.102 -6.021 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.947 -2.205 -8.276 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.180 -3.362 -8.737 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.150 -0.812 -7.466 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -4.482 -0.670 -9.080 1.00 0.00 H new ATOM 269 N LEU A 20 -4.745 -5.272 -6.933 1.00 0.00 N ATOM 270 CA LEU A 20 -5.679 -6.441 -6.870 1.00 0.00 C ATOM 271 C LEU A 20 -6.173 -6.646 -5.432 1.00 0.00 C ATOM 272 O LEU A 20 -7.219 -7.224 -5.203 1.00 0.00 O ATOM 273 CB LEU A 20 -4.945 -7.700 -7.340 1.00 0.00 C ATOM 274 CG LEU A 20 -5.963 -8.744 -7.800 1.00 0.00 C ATOM 275 CD1 LEU A 20 -5.377 -9.554 -8.958 1.00 0.00 C ATOM 276 CD2 LEU A 20 -6.292 -9.683 -6.637 1.00 0.00 C ATOM 0 H LEU A 20 -3.821 -5.480 -7.312 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.536 -6.249 -7.515 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.266 -7.454 -8.157 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -4.337 -8.102 -6.530 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.872 -8.242 -8.131 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -6.103 -10.298 -9.286 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.142 -8.886 -9.787 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.467 -10.056 -8.628 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -7.018 -10.427 -6.965 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -5.383 -10.184 -6.306 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.710 -9.107 -5.812 1.00 0.00 H new ATOM 288 N THR A 21 -5.426 -6.174 -4.464 1.00 0.00 N ATOM 289 CA THR A 21 -5.839 -6.331 -3.039 1.00 0.00 C ATOM 290 C THR A 21 -5.660 -4.989 -2.319 1.00 0.00 C ATOM 291 O THR A 21 -4.623 -4.741 -1.744 1.00 0.00 O ATOM 292 CB THR A 21 -4.953 -7.387 -2.374 1.00 0.00 C ATOM 293 OG1 THR A 21 -3.588 -7.008 -2.515 1.00 0.00 O ATOM 294 CG2 THR A 21 -5.182 -8.744 -3.040 1.00 0.00 C ATOM 0 H THR A 21 -4.542 -5.684 -4.603 1.00 0.00 H new ATOM 0 HA THR A 21 -6.882 -6.643 -2.984 1.00 0.00 H new ATOM 0 HB THR A 21 -5.204 -7.462 -1.316 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.524 -6.032 -2.573 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.550 -9.494 -2.565 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.228 -9.030 -2.932 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.931 -8.677 -4.099 1.00 0.00 H new ATOM 302 N PRO A 22 -6.670 -4.151 -2.369 1.00 0.00 N ATOM 303 CA PRO A 22 -6.641 -2.804 -1.717 1.00 0.00 C ATOM 304 C PRO A 22 -6.866 -2.890 -0.201 1.00 0.00 C ATOM 305 O PRO A 22 -6.959 -1.873 0.460 1.00 0.00 O ATOM 306 CB PRO A 22 -7.778 -2.051 -2.393 1.00 0.00 C ATOM 307 CG PRO A 22 -8.752 -3.090 -2.913 1.00 0.00 C ATOM 308 CD PRO A 22 -7.980 -4.399 -3.074 1.00 0.00 C ATOM 0 HA PRO A 22 -5.673 -2.315 -1.831 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -8.269 -1.381 -1.688 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.401 -1.434 -3.209 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.584 -3.217 -2.220 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -9.177 -2.775 -3.866 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -8.519 -5.235 -2.629 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -7.826 -4.643 -4.125 1.00 0.00 H new ATOM 316 N VAL A 23 -6.952 -4.077 0.363 1.00 0.00 N ATOM 317 CA VAL A 23 -7.167 -4.171 1.843 1.00 0.00 C ATOM 318 C VAL A 23 -6.093 -5.054 2.494 1.00 0.00 C ATOM 319 O VAL A 23 -5.623 -6.015 1.918 1.00 0.00 O ATOM 320 CB VAL A 23 -8.568 -4.730 2.126 1.00 0.00 C ATOM 321 CG1 VAL A 23 -8.706 -6.155 1.588 1.00 0.00 C ATOM 322 CG2 VAL A 23 -8.828 -4.725 3.636 1.00 0.00 C ATOM 0 H VAL A 23 -6.884 -4.968 -0.129 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.088 -3.173 2.275 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.300 -4.098 1.623 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.707 -6.529 1.801 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.540 -6.155 0.511 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -7.969 -6.798 2.068 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.823 -5.122 3.835 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.083 -5.345 4.135 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.763 -3.704 4.013 1.00 0.00 H new ATOM 332 N CYS A 24 -5.715 -4.723 3.704 1.00 0.00 N ATOM 333 CA CYS A 24 -4.685 -5.520 4.432 1.00 0.00 C ATOM 334 C CYS A 24 -5.279 -5.962 5.772 1.00 0.00 C ATOM 335 O CYS A 24 -5.287 -5.217 6.735 1.00 0.00 O ATOM 336 CB CYS A 24 -3.441 -4.648 4.662 1.00 0.00 C ATOM 337 SG CYS A 24 -2.178 -5.555 5.604 1.00 0.00 S ATOM 0 H CYS A 24 -6.082 -3.925 4.222 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.395 -6.397 3.853 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.029 -4.334 3.703 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.721 -3.742 5.200 1.00 0.00 H new ATOM 342 N LYS A 25 -5.780 -7.167 5.834 1.00 0.00 N ATOM 343 CA LYS A 25 -6.384 -7.669 7.105 1.00 0.00 C ATOM 344 C LYS A 25 -5.744 -9.002 7.493 1.00 0.00 C ATOM 345 O LYS A 25 -5.377 -9.794 6.647 1.00 0.00 O ATOM 346 CB LYS A 25 -7.888 -7.864 6.909 1.00 0.00 C ATOM 347 CG LYS A 25 -8.613 -6.544 7.182 1.00 0.00 C ATOM 348 CD LYS A 25 -10.104 -6.816 7.398 1.00 0.00 C ATOM 349 CE LYS A 25 -10.851 -6.651 6.073 1.00 0.00 C ATOM 350 NZ LYS A 25 -12.319 -6.641 6.329 1.00 0.00 N ATOM 0 H LYS A 25 -5.797 -7.828 5.057 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.208 -6.943 7.899 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.093 -8.200 5.893 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.256 -8.639 7.581 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.190 -6.059 8.062 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.475 -5.861 6.344 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.248 -7.825 7.785 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.506 -6.128 8.142 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.550 -5.724 5.586 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.595 -7.465 5.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.828 -6.529 5.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.600 -7.537 6.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.556 -5.850 6.961 1.00 0.00 H new ATOM 364 N ARG A 26 -5.612 -9.253 8.772 1.00 0.00 N ATOM 365 CA ARG A 26 -4.999 -10.533 9.242 1.00 0.00 C ATOM 366 C ARG A 26 -3.566 -10.648 8.714 1.00 0.00 C ATOM 367 O ARG A 26 -3.090 -11.729 8.424 1.00 0.00 O ATOM 368 CB ARG A 26 -5.828 -11.720 8.740 1.00 0.00 C ATOM 369 CG ARG A 26 -6.903 -12.064 9.772 1.00 0.00 C ATOM 370 CD ARG A 26 -7.183 -13.567 9.735 1.00 0.00 C ATOM 371 NE ARG A 26 -8.338 -13.836 8.823 1.00 0.00 N ATOM 372 CZ ARG A 26 -8.910 -15.023 8.768 1.00 0.00 C ATOM 373 NH1 ARG A 26 -8.490 -16.024 9.508 1.00 0.00 N ATOM 374 NH2 ARG A 26 -9.915 -15.209 7.958 1.00 0.00 N ATOM 0 H ARG A 26 -5.905 -8.620 9.516 1.00 0.00 H new ATOM 0 HA ARG A 26 -4.982 -10.540 10.332 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.291 -11.475 7.784 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -5.183 -12.582 8.570 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -6.573 -11.769 10.768 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -7.816 -11.508 9.561 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -6.300 -14.104 9.389 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -7.405 -13.931 10.738 1.00 0.00 H new ATOM 0 HE ARG A 26 -8.691 -13.085 8.230 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -7.704 -15.893 10.144 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -8.950 -16.932 9.446 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -10.250 -14.441 7.376 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -10.366 -16.122 7.906 1.00 0.00 H new ATOM 388 N GLY A 27 -2.879 -9.541 8.591 1.00 0.00 N ATOM 389 CA GLY A 27 -1.473 -9.574 8.087 1.00 0.00 C ATOM 390 C GLY A 27 -1.442 -10.159 6.673 1.00 0.00 C ATOM 391 O GLY A 27 -0.467 -10.760 6.263 1.00 0.00 O ATOM 0 H GLY A 27 -3.233 -8.612 8.819 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.055 -8.567 8.083 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.853 -10.174 8.752 1.00 0.00 H new ATOM 395 N SER A 28 -2.504 -9.987 5.927 1.00 0.00 N ATOM 396 CA SER A 28 -2.546 -10.528 4.538 1.00 0.00 C ATOM 397 C SER A 28 -3.280 -9.540 3.632 1.00 0.00 C ATOM 398 O SER A 28 -3.921 -8.623 4.102 1.00 0.00 O ATOM 399 CB SER A 28 -3.280 -11.869 4.533 1.00 0.00 C ATOM 400 OG SER A 28 -2.379 -12.899 4.915 1.00 0.00 O ATOM 0 H SER A 28 -3.346 -9.493 6.223 1.00 0.00 H new ATOM 0 HA SER A 28 -1.529 -10.672 4.172 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.125 -11.836 5.220 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.683 -12.072 3.541 1.00 0.00 H new ATOM 0 HG SER A 28 -1.632 -12.932 4.281 1.00 0.00 H new ATOM 406 N CYS A 29 -3.186 -9.715 2.338 1.00 0.00 N ATOM 407 CA CYS A 29 -3.879 -8.773 1.405 1.00 0.00 C ATOM 408 C CYS A 29 -5.066 -9.468 0.742 1.00 0.00 C ATOM 409 O CYS A 29 -4.982 -10.617 0.351 1.00 0.00 O ATOM 410 CB CYS A 29 -2.914 -8.330 0.306 1.00 0.00 C ATOM 411 SG CYS A 29 -1.535 -7.415 1.027 1.00 0.00 S ATOM 0 H CYS A 29 -2.662 -10.466 1.888 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.223 -7.912 1.979 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.541 -9.200 -0.234 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.437 -7.705 -0.418 1.00 0.00 H new ATOM 416 N VAL A 30 -6.164 -8.768 0.588 1.00 0.00 N ATOM 417 CA VAL A 30 -7.344 -9.372 -0.080 1.00 0.00 C ATOM 418 C VAL A 30 -8.143 -8.267 -0.775 1.00 0.00 C ATOM 419 O VAL A 30 -7.729 -7.113 -0.825 1.00 0.00 O ATOM 420 CB VAL A 30 -8.217 -10.108 0.947 1.00 0.00 C ATOM 421 CG1 VAL A 30 -7.370 -11.149 1.681 1.00 0.00 C ATOM 422 CG2 VAL A 30 -8.789 -9.118 1.962 1.00 0.00 C ATOM 0 H VAL A 30 -6.288 -7.804 0.899 1.00 0.00 H new ATOM 0 HA VAL A 30 -7.014 -10.098 -0.823 1.00 0.00 H new ATOM 0 HB VAL A 30 -9.039 -10.598 0.425 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.988 -11.672 2.410 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -6.971 -11.865 0.963 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -6.546 -10.652 2.194 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -9.406 -9.653 2.684 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.972 -8.618 2.482 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -9.397 -8.377 1.444 1.00 0.00 H new