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=-0.083) 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= -0.327 K(o=-0.33,f=-1.3) USER MOD Single : A 18 CYS SG : rot -53:sc= -2.19 USER MOD Single : A 21 THR OG1 : rot 24:sc= -0.428 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot -42:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 80 N PHE A 6 4.291 -5.370 -3.503 1.00 0.00 N ATOM 81 CA PHE A 6 4.722 -6.751 -3.134 1.00 0.00 C ATOM 82 C PHE A 6 3.729 -7.777 -3.689 1.00 0.00 C ATOM 83 O PHE A 6 4.001 -8.443 -4.671 1.00 0.00 O ATOM 84 CB PHE A 6 4.793 -6.872 -1.609 1.00 0.00 C ATOM 85 CG PHE A 6 5.865 -5.948 -1.082 1.00 0.00 C ATOM 86 CD1 PHE A 6 7.181 -6.066 -1.545 1.00 0.00 C ATOM 87 CD2 PHE A 6 5.542 -4.972 -0.131 1.00 0.00 C ATOM 88 CE1 PHE A 6 8.174 -5.209 -1.056 1.00 0.00 C ATOM 89 CE2 PHE A 6 6.535 -4.114 0.357 1.00 0.00 C ATOM 90 CZ PHE A 6 7.852 -4.233 -0.106 1.00 0.00 C ATOM 0 HA PHE A 6 5.706 -6.946 -3.561 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.829 -6.618 -1.168 1.00 0.00 H new ATOM 0 HB3 PHE A 6 5.012 -7.901 -1.325 1.00 0.00 H new ATOM 0 HD1 PHE A 6 7.430 -6.818 -2.279 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.527 -4.881 0.226 1.00 0.00 H new ATOM 0 HE1 PHE A 6 9.189 -5.301 -1.412 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.286 -3.361 1.090 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.619 -3.572 0.270 1.00 0.00 H new ATOM 100 N GLY A 7 2.588 -7.910 -3.066 1.00 0.00 N ATOM 101 CA GLY A 7 1.576 -8.895 -3.547 1.00 0.00 C ATOM 102 C GLY A 7 1.978 -10.301 -3.101 1.00 0.00 C ATOM 103 O GLY A 7 1.659 -11.280 -3.751 1.00 0.00 O ATOM 0 H GLY A 7 2.313 -7.376 -2.241 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.592 -8.644 -3.151 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.502 -8.854 -4.634 1.00 0.00 H new ATOM 107 N ASN A 8 2.675 -10.410 -1.996 1.00 0.00 N ATOM 108 CA ASN A 8 3.098 -11.754 -1.503 1.00 0.00 C ATOM 109 C ASN A 8 2.028 -12.343 -0.572 1.00 0.00 C ATOM 110 O ASN A 8 2.248 -13.358 0.062 1.00 0.00 O ATOM 111 CB ASN A 8 4.418 -11.623 -0.743 1.00 0.00 C ATOM 112 CG ASN A 8 5.586 -11.734 -1.726 1.00 0.00 C ATOM 113 OD1 ASN A 8 5.779 -12.761 -2.344 1.00 0.00 O ATOM 114 ND2 ASN A 8 6.379 -10.711 -1.896 1.00 0.00 N ATOM 0 H ASN A 8 2.968 -9.624 -1.415 1.00 0.00 H new ATOM 0 HA ASN A 8 3.227 -12.419 -2.357 1.00 0.00 H new ATOM 0 HB2 ASN A 8 4.457 -10.666 -0.222 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.492 -12.402 0.016 1.00 0.00 H new ATOM 0 HD21 ASN A 8 7.161 -10.775 -2.548 1.00 0.00 H new ATOM 0 HD22 ASN A 8 6.217 -9.848 -1.377 1.00 0.00 H new ATOM 121 N GLY A 9 0.870 -11.727 -0.491 1.00 0.00 N ATOM 122 CA GLY A 9 -0.209 -12.261 0.385 1.00 0.00 C ATOM 123 C GLY A 9 -0.018 -11.812 1.841 1.00 0.00 C ATOM 124 O GLY A 9 -0.872 -12.056 2.673 1.00 0.00 O ATOM 0 H GLY A 9 0.631 -10.875 -0.998 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.178 -11.920 0.021 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.215 -13.350 0.336 1.00 0.00 H new ATOM 128 N ARG A 10 1.080 -11.164 2.163 1.00 0.00 N ATOM 129 CA ARG A 10 1.296 -10.715 3.572 1.00 0.00 C ATOM 130 C ARG A 10 1.556 -9.209 3.601 1.00 0.00 C ATOM 131 O ARG A 10 2.250 -8.671 2.758 1.00 0.00 O ATOM 132 CB ARG A 10 2.498 -11.448 4.168 1.00 0.00 C ATOM 133 CG ARG A 10 3.711 -11.248 3.260 1.00 0.00 C ATOM 134 CD ARG A 10 4.909 -12.024 3.815 1.00 0.00 C ATOM 135 NE ARG A 10 5.615 -12.720 2.695 1.00 0.00 N ATOM 136 CZ ARG A 10 6.804 -13.266 2.865 1.00 0.00 C ATOM 137 NH1 ARG A 10 7.421 -13.223 4.024 1.00 0.00 N ATOM 138 NH2 ARG A 10 7.379 -13.863 1.859 1.00 0.00 N ATOM 0 H ARG A 10 1.830 -10.929 1.512 1.00 0.00 H new ATOM 0 HA ARG A 10 0.405 -10.940 4.158 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.711 -11.069 5.168 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.277 -12.510 4.270 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.481 -11.589 2.251 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.954 -10.188 3.190 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.593 -11.344 4.323 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.574 -12.751 4.555 1.00 0.00 H new ATOM 0 HE ARG A 10 5.168 -12.774 1.780 1.00 0.00 H new ATOM 0 HH11 ARG A 10 6.981 -12.760 4.819 1.00 0.00 H new ATOM 0 HH12 ARG A 10 8.340 -13.653 4.129 1.00 0.00 H new ATOM 0 HH21 ARG A 10 6.910 -13.904 0.954 1.00 0.00 H new ATOM 0 HH22 ARG A 10 8.298 -14.289 1.977 1.00 0.00 H new ATOM 152 N CYS A 11 0.999 -8.530 4.567 1.00 0.00 N ATOM 153 CA CYS A 11 1.201 -7.049 4.667 1.00 0.00 C ATOM 154 C CYS A 11 1.128 -6.594 6.122 1.00 0.00 C ATOM 155 O CYS A 11 0.665 -7.306 6.992 1.00 0.00 O ATOM 156 CB CYS A 11 0.111 -6.315 3.883 1.00 0.00 C ATOM 157 SG CYS A 11 -1.528 -6.932 4.368 1.00 0.00 S ATOM 0 H CYS A 11 0.410 -8.935 5.295 1.00 0.00 H new ATOM 0 HA CYS A 11 2.184 -6.818 4.256 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.175 -5.243 4.071 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.261 -6.460 2.813 1.00 0.00 H new ATOM 162 N SER A 12 1.559 -5.387 6.374 1.00 0.00 N ATOM 163 CA SER A 12 1.498 -4.827 7.756 1.00 0.00 C ATOM 164 C SER A 12 0.374 -3.786 7.819 1.00 0.00 C ATOM 165 O SER A 12 -0.207 -3.541 8.858 1.00 0.00 O ATOM 166 CB SER A 12 2.833 -4.166 8.103 1.00 0.00 C ATOM 167 OG SER A 12 3.807 -5.173 8.341 1.00 0.00 O ATOM 0 H SER A 12 1.955 -4.759 5.675 1.00 0.00 H new ATOM 0 HA SER A 12 1.302 -5.626 8.471 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.154 -3.518 7.287 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.722 -3.536 8.985 1.00 0.00 H new ATOM 0 HG SER A 12 4.664 -4.753 8.562 1.00 0.00 H new ATOM 173 N SER A 13 0.064 -3.187 6.700 1.00 0.00 N ATOM 174 CA SER A 13 -1.021 -2.170 6.643 1.00 0.00 C ATOM 175 C SER A 13 -1.665 -2.231 5.254 1.00 0.00 C ATOM 176 O SER A 13 -1.286 -3.040 4.428 1.00 0.00 O ATOM 177 CB SER A 13 -0.434 -0.778 6.879 1.00 0.00 C ATOM 178 OG SER A 13 0.522 -0.493 5.865 1.00 0.00 O ATOM 0 H SER A 13 0.527 -3.364 5.808 1.00 0.00 H new ATOM 0 HA SER A 13 -1.767 -2.372 7.412 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.227 -0.030 6.868 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.036 -0.731 7.861 1.00 0.00 H new ATOM 0 HG SER A 13 0.899 0.399 6.013 1.00 0.00 H new ATOM 184 N ASN A 14 -2.631 -1.389 4.992 1.00 0.00 N ATOM 185 CA ASN A 14 -3.298 -1.407 3.654 1.00 0.00 C ATOM 186 C ASN A 14 -2.302 -0.987 2.568 1.00 0.00 C ATOM 187 O ASN A 14 -2.326 -1.498 1.463 1.00 0.00 O ATOM 188 CB ASN A 14 -4.481 -0.436 3.663 1.00 0.00 C ATOM 189 CG ASN A 14 -5.744 -1.175 4.109 1.00 0.00 C ATOM 190 OD1 ASN A 14 -5.721 -1.917 5.071 1.00 0.00 O ATOM 191 ND2 ASN A 14 -6.855 -1.001 3.446 1.00 0.00 N ATOM 0 H ASN A 14 -2.987 -0.691 5.645 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.652 -2.416 3.444 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.277 0.396 4.336 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -4.626 -0.013 2.669 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.703 -1.488 3.736 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.875 -0.378 2.638 1.00 0.00 H new ATOM 198 N ARG A 15 -1.432 -0.058 2.873 1.00 0.00 N ATOM 199 CA ARG A 15 -0.436 0.406 1.859 1.00 0.00 C ATOM 200 C ARG A 15 0.578 -0.699 1.538 1.00 0.00 C ATOM 201 O ARG A 15 1.343 -0.580 0.598 1.00 0.00 O ATOM 202 CB ARG A 15 0.300 1.636 2.395 1.00 0.00 C ATOM 203 CG ARG A 15 -0.491 2.897 2.045 1.00 0.00 C ATOM 204 CD ARG A 15 0.462 4.091 1.960 1.00 0.00 C ATOM 205 NE ARG A 15 -0.089 5.101 1.004 1.00 0.00 N ATOM 206 CZ ARG A 15 0.529 6.245 0.780 1.00 0.00 C ATOM 207 NH1 ARG A 15 1.655 6.549 1.385 1.00 0.00 N ATOM 208 NH2 ARG A 15 0.009 7.095 -0.062 1.00 0.00 N ATOM 0 H ARG A 15 -1.368 0.400 3.782 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.969 0.660 0.942 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.421 1.558 3.475 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.300 1.690 1.965 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.008 2.763 1.095 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.255 3.081 2.800 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.590 4.539 2.945 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.447 3.761 1.630 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.961 4.901 0.515 1.00 0.00 H new ATOM 0 HH11 ARG A 15 2.072 5.894 2.046 1.00 0.00 H new ATOM 0 HH12 ARG A 15 2.112 7.440 1.194 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.865 6.872 -0.538 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.476 7.983 -0.244 1.00 0.00 H new ATOM 222 N ASP A 16 0.595 -1.769 2.296 1.00 0.00 N ATOM 223 CA ASP A 16 1.562 -2.870 2.015 1.00 0.00 C ATOM 224 C ASP A 16 0.937 -3.891 1.052 1.00 0.00 C ATOM 225 O ASP A 16 1.426 -4.998 0.923 1.00 0.00 O ATOM 226 CB ASP A 16 1.921 -3.568 3.323 1.00 0.00 C ATOM 227 CG ASP A 16 3.139 -2.885 3.950 1.00 0.00 C ATOM 228 OD1 ASP A 16 3.073 -1.689 4.174 1.00 0.00 O ATOM 229 OD2 ASP A 16 4.118 -3.572 4.193 1.00 0.00 O ATOM 0 H ASP A 16 -0.019 -1.925 3.095 1.00 0.00 H new ATOM 0 HA ASP A 16 2.458 -2.450 1.557 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.076 -3.531 4.011 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.136 -4.621 3.139 1.00 0.00 H new ATOM 234 N CYS A 17 -0.138 -3.539 0.379 1.00 0.00 N ATOM 235 CA CYS A 17 -0.778 -4.508 -0.562 1.00 0.00 C ATOM 236 C CYS A 17 -0.683 -3.986 -2.000 1.00 0.00 C ATOM 237 O CYS A 17 -0.003 -3.014 -2.269 1.00 0.00 O ATOM 238 CB CYS A 17 -2.243 -4.695 -0.176 1.00 0.00 C ATOM 239 SG CYS A 17 -2.329 -5.538 1.420 1.00 0.00 S ATOM 0 H CYS A 17 -0.594 -2.629 0.443 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.259 -5.465 -0.500 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.743 -3.728 -0.118 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.761 -5.277 -0.938 1.00 0.00 H new ATOM 244 N CYS A 18 -1.349 -4.635 -2.928 1.00 0.00 N ATOM 245 CA CYS A 18 -1.285 -4.186 -4.353 1.00 0.00 C ATOM 246 C CYS A 18 -2.665 -3.705 -4.815 1.00 0.00 C ATOM 247 O CYS A 18 -3.615 -3.691 -4.056 1.00 0.00 O ATOM 248 CB CYS A 18 -0.827 -5.352 -5.238 1.00 0.00 C ATOM 249 SG CYS A 18 0.728 -6.025 -4.597 1.00 0.00 S ATOM 0 H CYS A 18 -1.932 -5.454 -2.758 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.575 -3.363 -4.435 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.591 -6.129 -5.257 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.692 -5.012 -6.265 1.00 0.00 H new ATOM 0 HG CYS A 18 1.596 -5.066 -4.469 1.00 0.00 H new ATOM 254 N GLU A 19 -2.773 -3.305 -6.058 1.00 0.00 N ATOM 255 CA GLU A 19 -4.076 -2.811 -6.590 1.00 0.00 C ATOM 256 C GLU A 19 -5.129 -3.920 -6.513 1.00 0.00 C ATOM 257 O GLU A 19 -6.221 -3.714 -6.018 1.00 0.00 O ATOM 258 CB GLU A 19 -3.889 -2.381 -8.047 1.00 0.00 C ATOM 259 CG GLU A 19 -3.686 -0.867 -8.117 1.00 0.00 C ATOM 260 CD GLU A 19 -4.322 -0.323 -9.398 1.00 0.00 C ATOM 261 OE1 GLU A 19 -5.454 -0.684 -9.675 1.00 0.00 O ATOM 262 OE2 GLU A 19 -3.666 0.447 -10.081 1.00 0.00 O ATOM 0 H GLU A 19 -2.006 -3.300 -6.731 1.00 0.00 H new ATOM 0 HA GLU A 19 -4.413 -1.963 -5.994 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.029 -2.893 -8.480 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.760 -2.668 -8.635 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -4.133 -0.389 -7.245 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -2.622 -0.631 -8.099 1.00 0.00 H new ATOM 269 N LEU A 20 -4.813 -5.094 -7.004 1.00 0.00 N ATOM 270 CA LEU A 20 -5.795 -6.226 -6.967 1.00 0.00 C ATOM 271 C LEU A 20 -6.283 -6.458 -5.530 1.00 0.00 C ATOM 272 O LEU A 20 -7.359 -6.983 -5.309 1.00 0.00 O ATOM 273 CB LEU A 20 -5.123 -7.499 -7.485 1.00 0.00 C ATOM 274 CG LEU A 20 -5.313 -7.595 -9.000 1.00 0.00 C ATOM 275 CD1 LEU A 20 -4.157 -6.886 -9.707 1.00 0.00 C ATOM 276 CD2 LEU A 20 -5.338 -9.067 -9.417 1.00 0.00 C ATOM 0 H LEU A 20 -3.914 -5.319 -7.431 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.649 -5.975 -7.597 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.061 -7.488 -7.241 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.553 -8.374 -6.998 1.00 0.00 H new ATOM 0 HG LEU A 20 -6.254 -7.120 -9.278 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -4.293 -6.955 -10.786 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -4.137 -5.837 -9.410 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -3.215 -7.360 -9.429 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -5.473 -9.137 -10.496 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -4.397 -9.540 -9.138 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.162 -9.574 -8.914 1.00 0.00 H new ATOM 288 N THR A 21 -5.502 -6.064 -4.558 1.00 0.00 N ATOM 289 CA THR A 21 -5.908 -6.249 -3.135 1.00 0.00 C ATOM 290 C THR A 21 -5.689 -4.930 -2.386 1.00 0.00 C ATOM 291 O THR A 21 -4.637 -4.718 -1.823 1.00 0.00 O ATOM 292 CB THR A 21 -5.046 -7.342 -2.499 1.00 0.00 C ATOM 293 OG1 THR A 21 -3.681 -6.939 -2.526 1.00 0.00 O ATOM 294 CG2 THR A 21 -5.212 -8.646 -3.281 1.00 0.00 C ATOM 0 H THR A 21 -4.594 -5.619 -4.691 1.00 0.00 H new ATOM 0 HA THR A 21 -6.957 -6.539 -3.081 1.00 0.00 H new ATOM 0 HB THR A 21 -5.359 -7.500 -1.467 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.629 -5.962 -2.579 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.598 -9.423 -2.827 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.258 -8.952 -3.260 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.899 -8.493 -4.314 1.00 0.00 H new ATOM 302 N PRO A 22 -6.680 -4.068 -2.397 1.00 0.00 N ATOM 303 CA PRO A 22 -6.610 -2.741 -1.712 1.00 0.00 C ATOM 304 C PRO A 22 -6.865 -2.859 -0.204 1.00 0.00 C ATOM 305 O PRO A 22 -6.989 -1.856 0.475 1.00 0.00 O ATOM 306 CB PRO A 22 -7.709 -1.931 -2.385 1.00 0.00 C ATOM 307 CG PRO A 22 -8.716 -2.920 -2.941 1.00 0.00 C ATOM 308 CD PRO A 22 -8.008 -4.268 -3.085 1.00 0.00 C ATOM 0 HA PRO A 22 -5.624 -2.285 -1.799 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -8.184 -1.258 -1.671 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.298 -1.311 -3.182 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.575 -3.008 -2.275 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -9.094 -2.581 -3.906 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -8.581 -5.070 -2.619 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -7.876 -4.538 -4.133 1.00 0.00 H new ATOM 316 N VAL A 23 -6.944 -4.059 0.336 1.00 0.00 N ATOM 317 CA VAL A 23 -7.190 -4.186 1.807 1.00 0.00 C ATOM 318 C VAL A 23 -6.112 -5.059 2.466 1.00 0.00 C ATOM 319 O VAL A 23 -5.621 -6.009 1.889 1.00 0.00 O ATOM 320 CB VAL A 23 -8.586 -4.777 2.048 1.00 0.00 C ATOM 321 CG1 VAL A 23 -8.685 -6.199 1.492 1.00 0.00 C ATOM 322 CG2 VAL A 23 -8.882 -4.794 3.552 1.00 0.00 C ATOM 0 H VAL A 23 -6.850 -4.939 -0.172 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.141 -3.195 2.259 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.317 -4.154 1.532 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.684 -6.593 1.677 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.493 -6.184 0.419 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -7.948 -6.834 1.984 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.873 -5.214 3.723 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.137 -5.404 4.063 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.847 -3.777 3.941 1.00 0.00 H new ATOM 332 N CYS A 24 -5.755 -4.732 3.682 1.00 0.00 N ATOM 333 CA CYS A 24 -4.726 -5.523 4.420 1.00 0.00 C ATOM 334 C CYS A 24 -5.345 -5.990 5.740 1.00 0.00 C ATOM 335 O CYS A 24 -5.374 -5.263 6.715 1.00 0.00 O ATOM 336 CB CYS A 24 -3.500 -4.635 4.688 1.00 0.00 C ATOM 337 SG CYS A 24 -2.243 -5.537 5.642 1.00 0.00 S ATOM 0 H CYS A 24 -6.138 -3.941 4.200 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.407 -6.387 3.836 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.074 -4.301 3.742 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.805 -3.742 5.233 1.00 0.00 H new ATOM 342 N LYS A 25 -5.847 -7.196 5.768 1.00 0.00 N ATOM 343 CA LYS A 25 -6.482 -7.720 7.015 1.00 0.00 C ATOM 344 C LYS A 25 -5.842 -9.053 7.406 1.00 0.00 C ATOM 345 O LYS A 25 -5.437 -9.828 6.563 1.00 0.00 O ATOM 346 CB LYS A 25 -7.978 -7.926 6.775 1.00 0.00 C ATOM 347 CG LYS A 25 -8.645 -6.575 6.502 1.00 0.00 C ATOM 348 CD LYS A 25 -9.235 -6.023 7.802 1.00 0.00 C ATOM 349 CE LYS A 25 -9.515 -4.524 7.647 1.00 0.00 C ATOM 350 NZ LYS A 25 -10.820 -4.196 8.289 1.00 0.00 N ATOM 0 H LYS A 25 -5.845 -7.843 4.980 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.334 -7.002 7.821 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.132 -8.596 5.930 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.434 -8.399 7.644 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.917 -5.874 6.095 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -9.430 -6.690 5.754 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.156 -6.551 8.048 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.542 -6.190 8.627 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.715 -3.944 8.107 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.538 -4.254 6.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.012 -3.179 8.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.579 -4.740 7.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.781 -4.439 9.299 1.00 0.00 H new ATOM 364 N ARG A 26 -5.755 -9.322 8.687 1.00 0.00 N ATOM 365 CA ARG A 26 -5.146 -10.603 9.160 1.00 0.00 C ATOM 366 C ARG A 26 -3.695 -10.693 8.683 1.00 0.00 C ATOM 367 O ARG A 26 -3.191 -11.763 8.400 1.00 0.00 O ATOM 368 CB ARG A 26 -5.942 -11.790 8.610 1.00 0.00 C ATOM 369 CG ARG A 26 -7.052 -12.161 9.596 1.00 0.00 C ATOM 370 CD ARG A 26 -7.297 -13.670 9.546 1.00 0.00 C ATOM 371 NE ARG A 26 -8.029 -14.014 8.287 1.00 0.00 N ATOM 372 CZ ARG A 26 -9.293 -13.684 8.115 1.00 0.00 C ATOM 373 NH1 ARG A 26 -9.968 -13.039 9.039 1.00 0.00 N ATOM 374 NH2 ARG A 26 -9.890 -14.006 7.000 1.00 0.00 N ATOM 0 H ARG A 26 -6.083 -8.704 9.429 1.00 0.00 H new ATOM 0 HA ARG A 26 -5.169 -10.628 10.249 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.372 -11.536 7.641 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -5.281 -12.643 8.452 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -6.771 -11.861 10.606 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -7.968 -11.625 9.347 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -6.348 -14.205 9.586 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -7.877 -13.984 10.414 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.539 -14.515 7.546 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -9.514 -12.781 9.916 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -10.946 -12.796 8.880 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -9.378 -14.507 6.274 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -10.868 -13.756 6.855 1.00 0.00 H new ATOM 388 N GLY A 27 -3.020 -9.574 8.594 1.00 0.00 N ATOM 389 CA GLY A 27 -1.597 -9.580 8.138 1.00 0.00 C ATOM 390 C GLY A 27 -1.512 -10.146 6.718 1.00 0.00 C ATOM 391 O GLY A 27 -0.518 -10.735 6.336 1.00 0.00 O ATOM 0 H GLY A 27 -3.396 -8.653 8.819 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.194 -8.568 8.161 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -0.990 -10.180 8.816 1.00 0.00 H new ATOM 395 N SER A 28 -2.548 -9.971 5.937 1.00 0.00 N ATOM 396 CA SER A 28 -2.536 -10.496 4.541 1.00 0.00 C ATOM 397 C SER A 28 -3.254 -9.510 3.620 1.00 0.00 C ATOM 398 O SER A 28 -3.915 -8.598 4.076 1.00 0.00 O ATOM 399 CB SER A 28 -3.246 -11.848 4.497 1.00 0.00 C ATOM 400 OG SER A 28 -2.301 -12.883 4.732 1.00 0.00 O ATOM 0 H SER A 28 -3.403 -9.486 6.208 1.00 0.00 H new ATOM 0 HA SER A 28 -1.505 -10.619 4.208 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.034 -11.882 5.249 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.724 -11.989 3.528 1.00 0.00 H new ATOM 0 HG SER A 28 -1.479 -12.695 4.233 1.00 0.00 H new ATOM 406 N CYS A 29 -3.125 -9.682 2.329 1.00 0.00 N ATOM 407 CA CYS A 29 -3.799 -8.745 1.378 1.00 0.00 C ATOM 408 C CYS A 29 -4.965 -9.445 0.684 1.00 0.00 C ATOM 409 O CYS A 29 -4.855 -10.583 0.269 1.00 0.00 O ATOM 410 CB CYS A 29 -2.808 -8.298 0.303 1.00 0.00 C ATOM 411 SG CYS A 29 -1.482 -7.334 1.053 1.00 0.00 S ATOM 0 H CYS A 29 -2.584 -10.428 1.893 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.162 -7.887 1.943 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.394 -9.168 -0.206 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.321 -7.702 -0.451 1.00 0.00 H new ATOM 416 N VAL A 30 -6.070 -8.759 0.526 1.00 0.00 N ATOM 417 CA VAL A 30 -7.230 -9.366 -0.173 1.00 0.00 C ATOM 418 C VAL A 30 -8.032 -8.255 -0.853 1.00 0.00 C ATOM 419 O VAL A 30 -7.628 -7.098 -0.873 1.00 0.00 O ATOM 420 CB VAL A 30 -8.111 -10.132 0.824 1.00 0.00 C ATOM 421 CG1 VAL A 30 -7.276 -11.209 1.517 1.00 0.00 C ATOM 422 CG2 VAL A 30 -8.673 -9.174 1.876 1.00 0.00 C ATOM 0 H VAL A 30 -6.213 -7.804 0.854 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.878 -10.073 -0.924 1.00 0.00 H new ATOM 0 HB VAL A 30 -8.938 -10.594 0.284 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.900 -11.754 2.225 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -6.884 -11.901 0.772 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -6.448 -10.741 2.049 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -9.296 -9.729 2.577 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.851 -8.703 2.415 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -9.273 -8.407 1.386 1.00 0.00 H new