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= -0.0928 X(o=-0.093,f=0.16) 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= -0.267 K(o=-0.27,f=-1.3) USER MOD Single : A 18 CYS SG : rot -53:sc= -1.96 USER MOD Single : A 21 THR OG1 : rot 29:sc= -0.283 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot -76:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 80 N PHE A 6 4.334 -5.378 -3.544 1.00 0.00 N ATOM 81 CA PHE A 6 4.767 -6.775 -3.243 1.00 0.00 C ATOM 82 C PHE A 6 3.732 -7.766 -3.787 1.00 0.00 C ATOM 83 O PHE A 6 3.929 -8.374 -4.821 1.00 0.00 O ATOM 84 CB PHE A 6 4.911 -6.947 -1.729 1.00 0.00 C ATOM 85 CG PHE A 6 6.050 -6.089 -1.232 1.00 0.00 C ATOM 86 CD1 PHE A 6 7.374 -6.495 -1.433 1.00 0.00 C ATOM 87 CD2 PHE A 6 5.781 -4.884 -0.570 1.00 0.00 C ATOM 88 CE1 PHE A 6 8.429 -5.699 -0.972 1.00 0.00 C ATOM 89 CE2 PHE A 6 6.836 -4.087 -0.109 1.00 0.00 C ATOM 90 CZ PHE A 6 8.160 -4.495 -0.310 1.00 0.00 C ATOM 0 HA PHE A 6 5.728 -6.970 -3.720 1.00 0.00 H new ATOM 0 HB2 PHE A 6 3.984 -6.664 -1.230 1.00 0.00 H new ATOM 0 HB3 PHE A 6 5.097 -7.993 -1.487 1.00 0.00 H new ATOM 0 HD1 PHE A 6 7.582 -7.423 -1.944 1.00 0.00 H new ATOM 0 HD2 PHE A 6 4.759 -4.570 -0.415 1.00 0.00 H new ATOM 0 HE1 PHE A 6 9.450 -6.014 -1.127 1.00 0.00 H new ATOM 0 HE2 PHE A 6 6.628 -3.158 0.401 1.00 0.00 H new ATOM 0 HZ PHE A 6 8.974 -3.881 0.046 1.00 0.00 H new ATOM 100 N GLY A 7 2.633 -7.930 -3.095 1.00 0.00 N ATOM 101 CA GLY A 7 1.580 -8.879 -3.564 1.00 0.00 C ATOM 102 C GLY A 7 1.926 -10.299 -3.113 1.00 0.00 C ATOM 103 O GLY A 7 1.564 -11.266 -3.758 1.00 0.00 O ATOM 0 H GLY A 7 2.420 -7.446 -2.223 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.609 -8.587 -3.164 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.501 -8.841 -4.650 1.00 0.00 H new ATOM 107 N ASN A 8 2.621 -10.432 -2.011 1.00 0.00 N ATOM 108 CA ASN A 8 2.990 -11.792 -1.515 1.00 0.00 C ATOM 109 C ASN A 8 1.903 -12.327 -0.569 1.00 0.00 C ATOM 110 O ASN A 8 2.100 -13.323 0.103 1.00 0.00 O ATOM 111 CB ASN A 8 4.323 -11.716 -0.769 1.00 0.00 C ATOM 112 CG ASN A 8 5.024 -13.074 -0.836 1.00 0.00 C ATOM 113 OD1 ASN A 8 4.723 -13.965 -0.066 1.00 0.00 O ATOM 114 ND2 ASN A 8 5.954 -13.271 -1.730 1.00 0.00 N ATOM 0 H ASN A 8 2.948 -9.657 -1.434 1.00 0.00 H new ATOM 0 HA ASN A 8 3.081 -12.467 -2.366 1.00 0.00 H new ATOM 0 HB2 ASN A 8 4.956 -10.946 -1.211 1.00 0.00 H new ATOM 0 HB3 ASN A 8 4.155 -11.433 0.270 1.00 0.00 H new ATOM 0 HD21 ASN A 8 6.428 -14.173 -1.783 1.00 0.00 H new ATOM 0 HD22 ASN A 8 6.207 -12.523 -2.376 1.00 0.00 H new ATOM 121 N GLY A 9 0.757 -11.685 -0.516 1.00 0.00 N ATOM 122 CA GLY A 9 -0.337 -12.167 0.374 1.00 0.00 C ATOM 123 C GLY A 9 -0.081 -11.765 1.836 1.00 0.00 C ATOM 124 O GLY A 9 -0.883 -12.059 2.703 1.00 0.00 O ATOM 0 H GLY A 9 0.537 -10.847 -1.054 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.289 -11.753 0.042 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.418 -13.252 0.301 1.00 0.00 H new ATOM 128 N ARG A 10 1.016 -11.098 2.124 1.00 0.00 N ATOM 129 CA ARG A 10 1.297 -10.689 3.534 1.00 0.00 C ATOM 130 C ARG A 10 1.559 -9.185 3.583 1.00 0.00 C ATOM 131 O ARG A 10 2.252 -8.640 2.743 1.00 0.00 O ATOM 132 CB ARG A 10 2.527 -11.436 4.053 1.00 0.00 C ATOM 133 CG ARG A 10 3.685 -11.229 3.082 1.00 0.00 C ATOM 134 CD ARG A 10 4.885 -12.069 3.521 1.00 0.00 C ATOM 135 NE ARG A 10 5.698 -11.299 4.513 1.00 0.00 N ATOM 136 CZ ARG A 10 6.910 -11.689 4.858 1.00 0.00 C ATOM 137 NH1 ARG A 10 7.458 -12.767 4.345 1.00 0.00 N ATOM 138 NH2 ARG A 10 7.581 -10.985 5.729 1.00 0.00 N ATOM 0 H ARG A 10 1.724 -10.822 1.444 1.00 0.00 H new ATOM 0 HA ARG A 10 0.437 -10.932 4.158 1.00 0.00 H new ATOM 0 HB2 ARG A 10 2.798 -11.071 5.044 1.00 0.00 H new ATOM 0 HB3 ARG A 10 2.306 -12.499 4.154 1.00 0.00 H new ATOM 0 HG2 ARG A 10 3.381 -11.511 2.074 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.960 -10.175 3.049 1.00 0.00 H new ATOM 0 HD2 ARG A 10 4.545 -13.005 3.963 1.00 0.00 H new ATOM 0 HD3 ARG A 10 5.497 -12.328 2.657 1.00 0.00 H new ATOM 0 HE ARG A 10 5.307 -10.455 4.931 1.00 0.00 H new ATOM 0 HH11 ARG A 10 6.945 -13.325 3.662 1.00 0.00 H new ATOM 0 HH12 ARG A 10 8.397 -13.046 4.629 1.00 0.00 H new ATOM 0 HH21 ARG A 10 7.167 -10.145 6.134 1.00 0.00 H new ATOM 0 HH22 ARG A 10 8.519 -11.275 6.005 1.00 0.00 H new ATOM 152 N CYS A 11 1.005 -8.514 4.555 1.00 0.00 N ATOM 153 CA CYS A 11 1.210 -7.035 4.662 1.00 0.00 C ATOM 154 C CYS A 11 1.143 -6.580 6.117 1.00 0.00 C ATOM 155 O CYS A 11 0.676 -7.289 6.988 1.00 0.00 O ATOM 156 CB CYS A 11 0.117 -6.299 3.883 1.00 0.00 C ATOM 157 SG CYS A 11 -1.520 -6.909 4.382 1.00 0.00 S ATOM 0 H CYS A 11 0.418 -8.923 5.282 1.00 0.00 H new ATOM 0 HA CYS A 11 2.193 -6.805 4.252 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.186 -5.227 4.068 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.259 -6.448 2.813 1.00 0.00 H new ATOM 162 N SER A 12 1.581 -5.376 6.367 1.00 0.00 N ATOM 163 CA SER A 12 1.527 -4.813 7.747 1.00 0.00 C ATOM 164 C SER A 12 0.407 -3.768 7.808 1.00 0.00 C ATOM 165 O SER A 12 -0.177 -3.523 8.846 1.00 0.00 O ATOM 166 CB SER A 12 2.865 -4.156 8.089 1.00 0.00 C ATOM 167 OG SER A 12 3.884 -5.146 8.105 1.00 0.00 O ATOM 0 H SER A 12 1.979 -4.751 5.666 1.00 0.00 H new ATOM 0 HA SER A 12 1.331 -5.609 8.465 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.103 -3.385 7.356 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.804 -3.665 9.060 1.00 0.00 H new ATOM 0 HG SER A 12 4.743 -4.728 8.322 1.00 0.00 H new ATOM 173 N SER A 13 0.103 -3.165 6.689 1.00 0.00 N ATOM 174 CA SER A 13 -0.978 -2.145 6.630 1.00 0.00 C ATOM 175 C SER A 13 -1.629 -2.215 5.245 1.00 0.00 C ATOM 176 O SER A 13 -1.256 -3.030 4.423 1.00 0.00 O ATOM 177 CB SER A 13 -0.385 -0.752 6.850 1.00 0.00 C ATOM 178 OG SER A 13 0.368 -0.376 5.704 1.00 0.00 O ATOM 0 H SER A 13 0.569 -3.342 5.799 1.00 0.00 H new ATOM 0 HA SER A 13 -1.720 -2.338 7.405 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.181 -0.029 7.030 1.00 0.00 H new ATOM 0 HB3 SER A 13 0.252 -0.751 7.734 1.00 0.00 H new ATOM 0 HG SER A 13 0.748 0.517 5.841 1.00 0.00 H new ATOM 184 N ASN A 14 -2.598 -1.376 4.981 1.00 0.00 N ATOM 185 CA ASN A 14 -3.273 -1.404 3.648 1.00 0.00 C ATOM 186 C ASN A 14 -2.282 -0.995 2.553 1.00 0.00 C ATOM 187 O ASN A 14 -2.311 -1.516 1.453 1.00 0.00 O ATOM 188 CB ASN A 14 -4.456 -0.434 3.656 1.00 0.00 C ATOM 189 CG ASN A 14 -5.715 -1.171 4.114 1.00 0.00 C ATOM 190 OD1 ASN A 14 -5.686 -1.907 5.081 1.00 0.00 O ATOM 191 ND2 ASN A 14 -6.830 -1.005 3.456 1.00 0.00 N ATOM 0 H ASN A 14 -2.951 -0.673 5.630 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.630 -2.414 3.447 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.249 0.403 4.322 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -4.607 -0.019 2.659 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -7.675 -1.492 3.753 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -6.856 -0.388 2.644 1.00 0.00 H new ATOM 198 N ARG A 15 -1.409 -0.063 2.846 1.00 0.00 N ATOM 199 CA ARG A 15 -0.418 0.393 1.823 1.00 0.00 C ATOM 200 C ARG A 15 0.593 -0.716 1.505 1.00 0.00 C ATOM 201 O ARG A 15 1.355 -0.604 0.561 1.00 0.00 O ATOM 202 CB ARG A 15 0.323 1.624 2.347 1.00 0.00 C ATOM 203 CG ARG A 15 -0.516 2.875 2.083 1.00 0.00 C ATOM 204 CD ARG A 15 -0.087 3.989 3.040 1.00 0.00 C ATOM 205 NE ARG A 15 -0.404 5.318 2.431 1.00 0.00 N ATOM 206 CZ ARG A 15 0.284 5.788 1.410 1.00 0.00 C ATOM 207 NH1 ARG A 15 1.279 5.112 0.881 1.00 0.00 N ATOM 208 NH2 ARG A 15 -0.029 6.952 0.911 1.00 0.00 N ATOM 0 H ARG A 15 -1.340 0.402 3.751 1.00 0.00 H new ATOM 0 HA ARG A 15 -0.955 0.642 0.908 1.00 0.00 H new ATOM 0 HB2 ARG A 15 0.513 1.520 3.415 1.00 0.00 H new ATOM 0 HB3 ARG A 15 1.293 1.714 1.858 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.389 3.200 1.050 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.574 2.652 2.219 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -0.603 3.882 3.994 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.981 3.916 3.245 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.169 5.873 2.814 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.535 4.200 1.260 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.795 5.499 0.091 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.799 7.488 1.311 1.00 0.00 H new ATOM 0 HH22 ARG A 15 0.496 7.326 0.121 1.00 0.00 H new ATOM 222 N ASP A 16 0.613 -1.780 2.269 1.00 0.00 N ATOM 223 CA ASP A 16 1.577 -2.885 1.990 1.00 0.00 C ATOM 224 C ASP A 16 0.951 -3.908 1.032 1.00 0.00 C ATOM 225 O ASP A 16 1.442 -5.014 0.902 1.00 0.00 O ATOM 226 CB ASP A 16 1.939 -3.576 3.302 1.00 0.00 C ATOM 227 CG ASP A 16 3.163 -2.897 3.919 1.00 0.00 C ATOM 228 OD1 ASP A 16 3.227 -1.679 3.871 1.00 0.00 O ATOM 229 OD2 ASP A 16 4.015 -3.604 4.430 1.00 0.00 O ATOM 0 H ASP A 16 0.003 -1.930 3.073 1.00 0.00 H new ATOM 0 HA ASP A 16 2.472 -2.470 1.527 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.098 -3.529 3.993 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.147 -4.631 3.124 1.00 0.00 H new ATOM 234 N CYS A 17 -0.127 -3.560 0.362 1.00 0.00 N ATOM 235 CA CYS A 17 -0.769 -4.530 -0.576 1.00 0.00 C ATOM 236 C CYS A 17 -0.681 -4.006 -2.014 1.00 0.00 C ATOM 237 O CYS A 17 -0.007 -3.030 -2.284 1.00 0.00 O ATOM 238 CB CYS A 17 -2.232 -4.721 -0.185 1.00 0.00 C ATOM 239 SG CYS A 17 -2.312 -5.544 1.420 1.00 0.00 S ATOM 0 H CYS A 17 -0.584 -2.651 0.427 1.00 0.00 H new ATOM 0 HA CYS A 17 -0.249 -5.486 -0.516 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.738 -3.757 -0.139 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -2.748 -5.316 -0.939 1.00 0.00 H new ATOM 244 N CYS A 18 -1.351 -4.656 -2.939 1.00 0.00 N ATOM 245 CA CYS A 18 -1.296 -4.203 -4.363 1.00 0.00 C ATOM 246 C CYS A 18 -2.684 -3.741 -4.819 1.00 0.00 C ATOM 247 O CYS A 18 -3.630 -3.740 -4.055 1.00 0.00 O ATOM 248 CB CYS A 18 -0.824 -5.362 -5.249 1.00 0.00 C ATOM 249 SG CYS A 18 0.751 -6.002 -4.621 1.00 0.00 S ATOM 0 H CYS A 18 -1.931 -5.477 -2.768 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.598 -3.370 -4.448 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -1.573 -6.154 -5.259 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.706 -5.022 -6.278 1.00 0.00 H new ATOM 0 HG CYS A 18 1.602 -5.026 -4.508 1.00 0.00 H new ATOM 254 N GLU A 19 -2.802 -3.339 -6.060 1.00 0.00 N ATOM 255 CA GLU A 19 -4.117 -2.863 -6.584 1.00 0.00 C ATOM 256 C GLU A 19 -5.153 -3.987 -6.509 1.00 0.00 C ATOM 257 O GLU A 19 -6.248 -3.798 -6.015 1.00 0.00 O ATOM 258 CB GLU A 19 -3.953 -2.421 -8.039 1.00 0.00 C ATOM 259 CG GLU A 19 -4.976 -1.332 -8.363 1.00 0.00 C ATOM 260 CD GLU A 19 -4.552 -0.019 -7.702 1.00 0.00 C ATOM 261 OE1 GLU A 19 -3.537 0.523 -8.106 1.00 0.00 O ATOM 262 OE2 GLU A 19 -5.251 0.421 -6.803 1.00 0.00 O ATOM 0 H GLU A 19 -2.038 -3.320 -6.736 1.00 0.00 H new ATOM 0 HA GLU A 19 -4.458 -2.024 -5.978 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -2.943 -2.046 -8.204 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -4.090 -3.272 -8.706 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -5.052 -1.200 -9.442 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -5.963 -1.628 -8.007 1.00 0.00 H new ATOM 269 N LEU A 20 -4.817 -5.158 -6.997 1.00 0.00 N ATOM 270 CA LEU A 20 -5.782 -6.304 -6.960 1.00 0.00 C ATOM 271 C LEU A 20 -6.267 -6.539 -5.522 1.00 0.00 C ATOM 272 O LEU A 20 -7.335 -7.078 -5.299 1.00 0.00 O ATOM 273 CB LEU A 20 -5.089 -7.567 -7.474 1.00 0.00 C ATOM 274 CG LEU A 20 -5.083 -7.558 -9.004 1.00 0.00 C ATOM 275 CD1 LEU A 20 -3.907 -8.393 -9.516 1.00 0.00 C ATOM 276 CD2 LEU A 20 -6.394 -8.154 -9.522 1.00 0.00 C ATOM 0 H LEU A 20 -3.914 -5.370 -7.420 1.00 0.00 H new ATOM 0 HA LEU A 20 -6.639 -6.069 -7.591 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -4.068 -7.614 -7.096 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -5.606 -8.454 -7.107 1.00 0.00 H new ATOM 0 HG LEU A 20 -4.983 -6.533 -9.360 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.903 -8.386 -10.606 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.973 -7.970 -9.147 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.006 -9.418 -9.160 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.391 -8.148 -10.612 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.494 -9.179 -9.165 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -7.232 -7.560 -9.158 1.00 0.00 H new ATOM 288 N THR A 21 -5.490 -6.131 -4.552 1.00 0.00 N ATOM 289 CA THR A 21 -5.890 -6.316 -3.128 1.00 0.00 C ATOM 290 C THR A 21 -5.684 -4.991 -2.383 1.00 0.00 C ATOM 291 O THR A 21 -4.638 -4.768 -1.817 1.00 0.00 O ATOM 292 CB THR A 21 -5.012 -7.397 -2.494 1.00 0.00 C ATOM 293 OG1 THR A 21 -3.644 -7.009 -2.598 1.00 0.00 O ATOM 294 CG2 THR A 21 -5.230 -8.724 -3.223 1.00 0.00 C ATOM 0 H THR A 21 -4.588 -5.674 -4.688 1.00 0.00 H new ATOM 0 HA THR A 21 -6.936 -6.617 -3.069 1.00 0.00 H new ATOM 0 HB THR A 21 -5.277 -7.518 -1.444 1.00 0.00 H new ATOM 0 HG1 THR A 21 -3.581 -6.031 -2.604 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.605 -9.494 -2.772 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.278 -9.015 -3.144 1.00 0.00 H new ATOM 0 HG23 THR A 21 -4.963 -8.610 -4.274 1.00 0.00 H new ATOM 302 N PRO A 22 -6.683 -4.136 -2.409 1.00 0.00 N ATOM 303 CA PRO A 22 -6.626 -2.799 -1.737 1.00 0.00 C ATOM 304 C PRO A 22 -6.871 -2.901 -0.225 1.00 0.00 C ATOM 305 O PRO A 22 -6.989 -1.890 0.442 1.00 0.00 O ATOM 306 CB PRO A 22 -7.739 -2.011 -2.411 1.00 0.00 C ATOM 307 CG PRO A 22 -8.735 -3.017 -2.953 1.00 0.00 C ATOM 308 CD PRO A 22 -8.004 -4.352 -3.103 1.00 0.00 C ATOM 0 HA PRO A 22 -5.645 -2.333 -1.835 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -8.219 -1.339 -1.700 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.340 -1.393 -3.215 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.584 -3.119 -2.277 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -9.130 -2.686 -3.913 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -8.565 -5.166 -2.644 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -7.864 -4.613 -4.152 1.00 0.00 H new ATOM 316 N VAL A 23 -6.946 -4.093 0.330 1.00 0.00 N ATOM 317 CA VAL A 23 -7.182 -4.200 1.804 1.00 0.00 C ATOM 318 C VAL A 23 -6.103 -5.067 2.470 1.00 0.00 C ATOM 319 O VAL A 23 -5.621 -6.031 1.907 1.00 0.00 O ATOM 320 CB VAL A 23 -8.578 -4.784 2.063 1.00 0.00 C ATOM 321 CG1 VAL A 23 -8.686 -6.210 1.520 1.00 0.00 C ATOM 322 CG2 VAL A 23 -8.860 -4.788 3.570 1.00 0.00 C ATOM 0 H VAL A 23 -6.855 -4.979 -0.167 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.126 -3.203 2.241 1.00 0.00 H new ATOM 0 HB VAL A 23 -9.311 -4.163 1.549 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -9.685 -6.600 1.717 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -8.504 -6.205 0.445 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -7.946 -6.843 2.010 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -9.851 -5.203 3.754 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -8.112 -5.397 4.078 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -8.817 -3.768 3.951 1.00 0.00 H new ATOM 332 N CYS A 24 -5.736 -4.720 3.677 1.00 0.00 N ATOM 333 CA CYS A 24 -4.706 -5.500 4.423 1.00 0.00 C ATOM 334 C CYS A 24 -5.329 -5.960 5.744 1.00 0.00 C ATOM 335 O CYS A 24 -5.354 -5.229 6.717 1.00 0.00 O ATOM 336 CB CYS A 24 -3.485 -4.606 4.690 1.00 0.00 C ATOM 337 SG CYS A 24 -2.227 -5.502 5.648 1.00 0.00 S ATOM 0 H CYS A 24 -6.112 -3.918 4.183 1.00 0.00 H new ATOM 0 HA CYS A 24 -4.380 -6.365 3.846 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -3.059 -4.272 3.744 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.794 -3.713 5.233 1.00 0.00 H new ATOM 342 N LYS A 25 -5.839 -7.162 5.774 1.00 0.00 N ATOM 343 CA LYS A 25 -6.477 -7.680 7.022 1.00 0.00 C ATOM 344 C LYS A 25 -5.850 -9.021 7.406 1.00 0.00 C ATOM 345 O LYS A 25 -5.429 -9.781 6.558 1.00 0.00 O ATOM 346 CB LYS A 25 -7.978 -7.867 6.784 1.00 0.00 C ATOM 347 CG LYS A 25 -8.753 -7.526 8.063 1.00 0.00 C ATOM 348 CD LYS A 25 -9.343 -6.117 7.949 1.00 0.00 C ATOM 349 CE LYS A 25 -8.413 -5.113 8.634 1.00 0.00 C ATOM 350 NZ LYS A 25 -8.853 -4.908 10.043 1.00 0.00 N ATOM 0 H LYS A 25 -5.842 -7.810 4.987 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.320 -6.966 7.831 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.308 -7.227 5.966 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.183 -8.895 6.487 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.550 -8.253 8.222 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.091 -7.585 8.927 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.473 -5.850 6.900 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.330 -6.087 8.410 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.386 -5.479 8.612 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.425 -4.165 8.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.221 -4.226 10.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.826 -4.541 10.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.820 -5.814 10.552 1.00 0.00 H new ATOM 364 N ARG A 26 -5.790 -9.309 8.683 1.00 0.00 N ATOM 365 CA ARG A 26 -5.193 -10.598 9.150 1.00 0.00 C ATOM 366 C ARG A 26 -3.735 -10.693 8.687 1.00 0.00 C ATOM 367 O ARG A 26 -3.233 -11.765 8.406 1.00 0.00 O ATOM 368 CB ARG A 26 -5.992 -11.778 8.583 1.00 0.00 C ATOM 369 CG ARG A 26 -7.308 -11.940 9.363 1.00 0.00 C ATOM 370 CD ARG A 26 -7.364 -13.326 10.014 1.00 0.00 C ATOM 371 NE ARG A 26 -8.044 -14.285 9.088 1.00 0.00 N ATOM 372 CZ ARG A 26 -8.178 -15.560 9.399 1.00 0.00 C ATOM 373 NH1 ARG A 26 -7.723 -16.045 10.532 1.00 0.00 N ATOM 374 NH2 ARG A 26 -8.779 -16.359 8.560 1.00 0.00 N ATOM 0 H ARG A 26 -6.132 -8.701 9.427 1.00 0.00 H new ATOM 0 HA ARG A 26 -5.227 -10.632 10.239 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -6.203 -11.612 7.527 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -5.404 -12.693 8.650 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -7.385 -11.167 10.127 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -8.157 -11.810 8.692 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -6.356 -13.674 10.240 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -7.903 -13.274 10.960 1.00 0.00 H new ATOM 0 HE ARG A 26 -8.411 -13.946 8.199 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -7.252 -15.431 11.197 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -7.840 -17.035 10.747 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -9.138 -15.995 7.677 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -8.890 -17.347 8.787 1.00 0.00 H new ATOM 388 N GLY A 27 -3.055 -9.576 8.612 1.00 0.00 N ATOM 389 CA GLY A 27 -1.627 -9.586 8.173 1.00 0.00 C ATOM 390 C GLY A 27 -1.522 -10.141 6.752 1.00 0.00 C ATOM 391 O GLY A 27 -0.520 -10.721 6.377 1.00 0.00 O ATOM 0 H GLY A 27 -3.430 -8.654 8.837 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -1.220 -8.576 8.209 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -1.032 -10.194 8.855 1.00 0.00 H new ATOM 395 N SER A 28 -2.550 -9.968 5.959 1.00 0.00 N ATOM 396 CA SER A 28 -2.517 -10.482 4.560 1.00 0.00 C ATOM 397 C SER A 28 -3.243 -9.502 3.641 1.00 0.00 C ATOM 398 O SER A 28 -3.898 -8.587 4.097 1.00 0.00 O ATOM 399 CB SER A 28 -3.207 -11.847 4.501 1.00 0.00 C ATOM 400 OG SER A 28 -2.250 -12.868 4.743 1.00 0.00 O ATOM 0 H SER A 28 -3.412 -9.491 6.223 1.00 0.00 H new ATOM 0 HA SER A 28 -1.482 -10.585 4.235 1.00 0.00 H new ATOM 0 HB2 SER A 28 -4.004 -11.897 5.243 1.00 0.00 H new ATOM 0 HB3 SER A 28 -3.670 -11.991 3.525 1.00 0.00 H new ATOM 0 HG SER A 28 -1.700 -12.997 3.942 1.00 0.00 H new ATOM 406 N CYS A 29 -3.128 -9.683 2.350 1.00 0.00 N ATOM 407 CA CYS A 29 -3.812 -8.752 1.400 1.00 0.00 C ATOM 408 C CYS A 29 -4.979 -9.461 0.716 1.00 0.00 C ATOM 409 O CYS A 29 -4.870 -10.605 0.317 1.00 0.00 O ATOM 410 CB CYS A 29 -2.828 -8.303 0.319 1.00 0.00 C ATOM 411 SG CYS A 29 -1.489 -7.354 1.069 1.00 0.00 S ATOM 0 H CYS A 29 -2.592 -10.433 1.913 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.177 -7.893 1.963 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.424 -9.171 -0.201 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -3.343 -7.696 -0.426 1.00 0.00 H new ATOM 416 N VAL A 30 -6.085 -8.779 0.556 1.00 0.00 N ATOM 417 CA VAL A 30 -7.247 -9.396 -0.130 1.00 0.00 C ATOM 418 C VAL A 30 -8.056 -8.298 -0.824 1.00 0.00 C ATOM 419 O VAL A 30 -7.659 -7.138 -0.856 1.00 0.00 O ATOM 420 CB VAL A 30 -8.120 -10.152 0.884 1.00 0.00 C ATOM 421 CG1 VAL A 30 -7.268 -11.190 1.613 1.00 0.00 C ATOM 422 CG2 VAL A 30 -8.707 -9.177 1.907 1.00 0.00 C ATOM 0 H VAL A 30 -6.228 -7.820 0.873 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.898 -10.111 -0.875 1.00 0.00 H new ATOM 0 HB VAL A 30 -8.933 -10.645 0.352 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.886 -11.727 2.333 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -6.856 -11.895 0.891 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -6.453 -10.689 2.136 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -9.323 -9.725 2.620 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -7.898 -8.675 2.438 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -9.319 -8.435 1.393 1.00 0.00 H new