USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 224 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 Set 1.1: A 9 CYS SG : rot -75:sc= -0.468! USER MOD Set 1.2: A 29 CYS SG : rot 166:sc= 0.488! USER MOD Set 2.1: A 4 CYS SG : rot 162:sc= 1.22 USER MOD Set 2.2: A 19 CYS SG : rot 56:sc= 0.863! USER MOD Set 3.1: A 2 CYS SG : rot -46:sc= -0.186! USER MOD Set 3.2: A 30 CYS SG : rot 57:sc= 0.924 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 140:sc= -1.48 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -0.533 K(o=-0.53,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 13 N CYS A 2 -1.252 -3.190 0.950 1.00 0.00 N ATOM 14 CA CYS A 2 -0.581 -3.505 -0.312 1.00 0.00 C ATOM 15 C CYS A 2 -1.542 -4.174 -1.284 1.00 0.00 C ATOM 16 O CYS A 2 -2.240 -5.123 -0.928 1.00 0.00 O ATOM 17 CB CYS A 2 0.599 -4.441 -0.051 1.00 0.00 C ATOM 18 SG CYS A 2 1.922 -3.526 0.780 1.00 0.00 S ATOM 0 HA CYS A 2 -0.227 -2.573 -0.751 1.00 0.00 H new ATOM 0 HB2 CYS A 2 0.281 -5.282 0.566 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.963 -4.855 -0.991 1.00 0.00 H new ATOM 0 HG CYS A 2 2.105 -2.387 0.180 1.00 0.00 H new ATOM 24 N TYR A 3 -1.563 -3.683 -2.520 1.00 0.00 N ATOM 25 CA TYR A 3 -2.429 -4.250 -3.546 1.00 0.00 C ATOM 26 C TYR A 3 -1.665 -5.316 -4.321 1.00 0.00 C ATOM 27 O TYR A 3 -0.442 -5.266 -4.415 1.00 0.00 O ATOM 28 CB TYR A 3 -2.908 -3.160 -4.504 1.00 0.00 C ATOM 29 CG TYR A 3 -3.982 -3.729 -5.403 1.00 0.00 C ATOM 30 CD1 TYR A 3 -5.285 -3.895 -4.916 1.00 0.00 C ATOM 31 CD2 TYR A 3 -3.675 -4.096 -6.719 1.00 0.00 C ATOM 32 CE1 TYR A 3 -6.279 -4.426 -5.744 1.00 0.00 C ATOM 33 CE2 TYR A 3 -4.671 -4.630 -7.547 1.00 0.00 C ATOM 34 CZ TYR A 3 -5.973 -4.794 -7.059 1.00 0.00 C ATOM 35 OH TYR A 3 -6.955 -5.320 -7.875 1.00 0.00 O ATOM 0 H TYR A 3 -0.993 -2.897 -2.833 1.00 0.00 H new ATOM 0 HA TYR A 3 -3.299 -4.698 -3.066 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -3.298 -2.311 -3.943 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -2.074 -2.791 -5.101 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -5.522 -3.613 -3.901 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -2.671 -3.967 -7.096 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -7.284 -4.552 -5.368 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -4.435 -4.915 -8.561 1.00 0.00 H new ATOM 0 HH TYR A 3 -6.575 -5.521 -8.756 1.00 0.00 H new ATOM 45 N CYS A 4 -2.387 -6.288 -4.858 1.00 0.00 N ATOM 46 CA CYS A 4 -1.755 -7.373 -5.603 1.00 0.00 C ATOM 47 C CYS A 4 -1.607 -7.008 -7.076 1.00 0.00 C ATOM 48 O CYS A 4 -2.427 -6.274 -7.630 1.00 0.00 O ATOM 49 CB CYS A 4 -2.602 -8.631 -5.477 1.00 0.00 C ATOM 50 SG CYS A 4 -2.973 -8.943 -3.732 1.00 0.00 S ATOM 0 H CYS A 4 -3.403 -6.350 -4.794 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.762 -7.546 -5.188 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.528 -8.516 -6.041 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.072 -9.482 -5.904 1.00 0.00 H new ATOM 0 HG CYS A 4 -3.982 -9.757 -3.642 1.00 0.00 H new ATOM 56 N ARG A 5 -0.554 -7.526 -7.704 1.00 0.00 N ATOM 57 CA ARG A 5 -0.300 -7.251 -9.116 1.00 0.00 C ATOM 58 C ARG A 5 0.539 -8.339 -9.737 1.00 0.00 C ATOM 59 O ARG A 5 1.001 -9.265 -9.069 1.00 0.00 O ATOM 60 CB ARG A 5 0.413 -5.894 -9.317 1.00 0.00 C ATOM 61 CG ARG A 5 -0.181 -5.157 -10.543 1.00 0.00 C ATOM 62 CD ARG A 5 -1.448 -4.392 -10.128 1.00 0.00 C ATOM 63 NE ARG A 5 -2.091 -3.787 -11.295 1.00 0.00 N ATOM 64 CZ ARG A 5 -1.784 -2.558 -11.703 1.00 0.00 C ATOM 65 NH1 ARG A 5 -0.885 -1.858 -11.067 1.00 0.00 N ATOM 66 NH2 ARG A 5 -2.386 -2.051 -12.746 1.00 0.00 N ATOM 0 H ARG A 5 0.134 -8.135 -7.261 1.00 0.00 H new ATOM 0 HA ARG A 5 -1.273 -7.214 -9.606 1.00 0.00 H new ATOM 0 HB2 ARG A 5 0.300 -5.279 -8.424 1.00 0.00 H new ATOM 0 HB3 ARG A 5 1.482 -6.054 -9.461 1.00 0.00 H new ATOM 0 HG2 ARG A 5 0.554 -4.465 -10.954 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -0.419 -5.873 -11.329 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -2.143 -5.071 -9.634 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -1.191 -3.617 -9.405 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.792 -4.321 -11.809 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -0.414 -2.252 -10.253 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -0.654 -0.917 -11.384 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -3.089 -2.597 -13.245 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -2.153 -1.109 -13.062 1.00 0.00 H new ATOM 80 N ILE A 6 0.771 -8.172 -11.024 1.00 0.00 N ATOM 81 CA ILE A 6 1.602 -9.080 -11.769 1.00 0.00 C ATOM 82 C ILE A 6 2.967 -8.414 -11.734 1.00 0.00 C ATOM 83 O ILE A 6 3.045 -7.280 -11.286 1.00 0.00 O ATOM 84 CB ILE A 6 1.083 -9.245 -13.227 1.00 0.00 C ATOM 85 CG1 ILE A 6 0.140 -8.089 -13.604 1.00 0.00 C ATOM 86 CG2 ILE A 6 0.326 -10.571 -13.369 1.00 0.00 C ATOM 87 CD1 ILE A 6 0.939 -6.785 -13.696 1.00 0.00 C ATOM 0 H ILE A 6 0.388 -7.404 -11.576 1.00 0.00 H new ATOM 0 HA ILE A 6 1.615 -10.088 -11.355 1.00 0.00 H new ATOM 0 HB ILE A 6 1.944 -9.237 -13.895 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.346 -8.298 -14.557 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -0.649 -7.992 -12.859 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.033 -10.677 -14.393 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.994 -11.399 -13.131 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -0.522 -10.581 -12.684 1.00 0.00 H new ATOM 0 HD11 ILE A 6 0.270 -5.967 -13.963 1.00 0.00 H new ATOM 0 HD12 ILE A 6 1.404 -6.574 -12.733 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.712 -6.885 -14.458 1.00 0.00 H new ATOM 99 N PRO A 7 4.026 -9.078 -12.090 1.00 0.00 N ATOM 100 CA PRO A 7 5.413 -8.494 -12.004 1.00 0.00 C ATOM 101 C PRO A 7 5.600 -7.112 -12.649 1.00 0.00 C ATOM 102 O PRO A 7 6.503 -6.921 -13.464 1.00 0.00 O ATOM 103 CB PRO A 7 6.268 -9.551 -12.691 1.00 0.00 C ATOM 104 CG PRO A 7 5.527 -10.821 -12.466 1.00 0.00 C ATOM 105 CD PRO A 7 4.061 -10.460 -12.606 1.00 0.00 C ATOM 0 HA PRO A 7 5.678 -8.291 -10.966 1.00 0.00 H new ATOM 0 HB2 PRO A 7 6.384 -9.340 -13.754 1.00 0.00 H new ATOM 0 HB3 PRO A 7 7.270 -9.593 -12.263 1.00 0.00 H new ATOM 0 HG2 PRO A 7 5.816 -11.579 -13.194 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.739 -11.230 -11.478 1.00 0.00 H new ATOM 0 HD2 PRO A 7 3.726 -10.516 -13.642 1.00 0.00 H new ATOM 0 HD3 PRO A 7 3.421 -11.126 -12.027 1.00 0.00 H new ATOM 113 N ALA A 8 4.783 -6.144 -12.240 1.00 0.00 N ATOM 114 CA ALA A 8 4.909 -4.782 -12.734 1.00 0.00 C ATOM 115 C ALA A 8 3.933 -3.854 -12.019 1.00 0.00 C ATOM 116 O ALA A 8 2.756 -3.816 -12.360 1.00 0.00 O ATOM 117 CB ALA A 8 4.613 -4.758 -14.221 1.00 0.00 C ATOM 0 H ALA A 8 4.028 -6.281 -11.568 1.00 0.00 H new ATOM 0 HA ALA A 8 5.926 -4.438 -12.544 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.707 -3.738 -14.594 1.00 0.00 H new ATOM 0 HB2 ALA A 8 5.321 -5.402 -14.743 1.00 0.00 H new ATOM 0 HB3 ALA A 8 3.599 -5.117 -14.396 1.00 0.00 H new ATOM 123 N CYS A 9 4.462 -3.096 -11.066 1.00 0.00 N ATOM 124 CA CYS A 9 3.703 -2.110 -10.286 1.00 0.00 C ATOM 125 C CYS A 9 4.363 -1.990 -8.938 1.00 0.00 C ATOM 126 O CYS A 9 4.001 -1.156 -8.110 1.00 0.00 O ATOM 127 CB CYS A 9 2.238 -2.497 -10.073 1.00 0.00 C ATOM 128 SG CYS A 9 1.459 -1.305 -8.953 1.00 0.00 S ATOM 0 H CYS A 9 5.447 -3.146 -10.805 1.00 0.00 H new ATOM 0 HA CYS A 9 3.705 -1.174 -10.844 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.712 -2.514 -11.028 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.173 -3.502 -9.656 1.00 0.00 H new ATOM 0 HG CYS A 9 1.865 -1.523 -7.737 1.00 0.00 H new ATOM 134 N ILE A 10 5.314 -2.884 -8.716 1.00 0.00 N ATOM 135 CA ILE A 10 6.004 -2.935 -7.451 1.00 0.00 C ATOM 136 C ILE A 10 6.865 -1.696 -7.291 1.00 0.00 C ATOM 137 O ILE A 10 7.704 -1.394 -8.140 1.00 0.00 O ATOM 138 CB ILE A 10 6.906 -4.177 -7.386 1.00 0.00 C ATOM 139 CG1 ILE A 10 6.173 -5.399 -7.960 1.00 0.00 C ATOM 140 CG2 ILE A 10 7.280 -4.455 -5.929 1.00 0.00 C ATOM 141 CD1 ILE A 10 7.064 -6.647 -7.869 1.00 0.00 C ATOM 0 H ILE A 10 5.620 -3.579 -9.397 1.00 0.00 H new ATOM 0 HA ILE A 10 5.264 -2.983 -6.652 1.00 0.00 H new ATOM 0 HB ILE A 10 7.805 -3.992 -7.974 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.245 -5.565 -7.412 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.901 -5.213 -8.999 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.920 -5.336 -5.879 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.812 -3.596 -5.520 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.375 -4.631 -5.348 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.531 -7.505 -8.279 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.980 -6.483 -8.437 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.314 -6.840 -6.826 1.00 0.00 H new ATOM 153 N ALA A 11 6.661 -0.991 -6.192 1.00 0.00 N ATOM 154 CA ALA A 11 7.434 0.205 -5.922 1.00 0.00 C ATOM 155 C ALA A 11 8.833 -0.196 -5.476 1.00 0.00 C ATOM 156 O ALA A 11 9.601 0.622 -4.972 1.00 0.00 O ATOM 157 CB ALA A 11 6.744 1.032 -4.842 1.00 0.00 C ATOM 0 H ALA A 11 5.971 -1.225 -5.478 1.00 0.00 H new ATOM 0 HA ALA A 11 7.508 0.811 -6.825 1.00 0.00 H new ATOM 0 HB1 ALA A 11 7.329 1.930 -4.642 1.00 0.00 H new ATOM 0 HB2 ALA A 11 5.748 1.316 -5.182 1.00 0.00 H new ATOM 0 HB3 ALA A 11 6.662 0.442 -3.929 1.00 0.00 H new ATOM 163 N GLY A 12 9.148 -1.478 -5.676 1.00 0.00 N ATOM 164 CA GLY A 12 10.453 -2.026 -5.308 1.00 0.00 C ATOM 165 C GLY A 12 10.320 -3.051 -4.184 1.00 0.00 C ATOM 166 O GLY A 12 10.567 -2.741 -3.019 1.00 0.00 O ATOM 0 H GLY A 12 8.512 -2.158 -6.093 1.00 0.00 H new ATOM 0 HA2 GLY A 12 10.913 -2.493 -6.178 1.00 0.00 H new ATOM 0 HA3 GLY A 12 11.114 -1.219 -4.992 1.00 0.00 H new ATOM 170 N GLU A 13 9.931 -4.273 -4.543 1.00 0.00 N ATOM 171 CA GLU A 13 9.774 -5.333 -3.553 1.00 0.00 C ATOM 172 C GLU A 13 9.767 -6.702 -4.242 1.00 0.00 C ATOM 173 O GLU A 13 9.691 -6.787 -5.467 1.00 0.00 O ATOM 174 CB GLU A 13 8.478 -5.111 -2.765 1.00 0.00 C ATOM 175 CG GLU A 13 8.428 -6.048 -1.554 1.00 0.00 C ATOM 176 CD GLU A 13 7.294 -5.634 -0.623 1.00 0.00 C ATOM 177 OE1 GLU A 13 6.466 -4.844 -1.045 1.00 0.00 O ATOM 178 OE2 GLU A 13 7.272 -6.110 0.500 1.00 0.00 O ATOM 0 H GLU A 13 9.721 -4.551 -5.502 1.00 0.00 H new ATOM 0 HA GLU A 13 10.614 -5.308 -2.858 1.00 0.00 H new ATOM 0 HB2 GLU A 13 8.418 -4.074 -2.434 1.00 0.00 H new ATOM 0 HB3 GLU A 13 7.617 -5.291 -3.409 1.00 0.00 H new ATOM 0 HG2 GLU A 13 8.281 -7.076 -1.885 1.00 0.00 H new ATOM 0 HG3 GLU A 13 9.378 -6.017 -1.020 1.00 0.00 H new ATOM 185 N ARG A 14 9.870 -7.771 -3.453 1.00 0.00 N ATOM 186 CA ARG A 14 9.891 -9.133 -4.002 1.00 0.00 C ATOM 187 C ARG A 14 8.547 -9.828 -3.795 1.00 0.00 C ATOM 188 O ARG A 14 7.760 -9.441 -2.930 1.00 0.00 O ATOM 189 CB ARG A 14 10.996 -9.948 -3.320 1.00 0.00 C ATOM 190 CG ARG A 14 12.357 -9.260 -3.500 1.00 0.00 C ATOM 191 CD ARG A 14 12.905 -9.511 -4.911 1.00 0.00 C ATOM 192 NE ARG A 14 14.256 -8.966 -5.032 1.00 0.00 N ATOM 193 CZ ARG A 14 14.472 -7.721 -5.455 1.00 0.00 C ATOM 194 NH1 ARG A 14 13.464 -6.942 -5.746 1.00 0.00 N ATOM 195 NH2 ARG A 14 15.692 -7.277 -5.574 1.00 0.00 N ATOM 0 H ARG A 14 9.940 -7.725 -2.436 1.00 0.00 H new ATOM 0 HA ARG A 14 10.086 -9.066 -5.072 1.00 0.00 H new ATOM 0 HB2 ARG A 14 10.774 -10.057 -2.258 1.00 0.00 H new ATOM 0 HB3 ARG A 14 11.030 -10.952 -3.743 1.00 0.00 H new ATOM 0 HG2 ARG A 14 12.255 -8.188 -3.329 1.00 0.00 H new ATOM 0 HG3 ARG A 14 13.062 -9.635 -2.758 1.00 0.00 H new ATOM 0 HD2 ARG A 14 12.917 -10.581 -5.120 1.00 0.00 H new ATOM 0 HD3 ARG A 14 12.251 -9.049 -5.651 1.00 0.00 H new ATOM 0 HE ARG A 14 15.053 -9.553 -4.787 1.00 0.00 H new ATOM 0 HH11 ARG A 14 12.509 -7.286 -5.650 1.00 0.00 H new ATOM 0 HH12 ARG A 14 13.632 -5.989 -6.070 1.00 0.00 H new ATOM 0 HH21 ARG A 14 16.480 -7.882 -5.343 1.00 0.00 H new ATOM 0 HH22 ARG A 14 15.859 -6.324 -5.898 1.00 0.00 H new ATOM 209 N ARG A 15 8.292 -10.856 -4.603 1.00 0.00 N ATOM 210 CA ARG A 15 7.041 -11.603 -4.516 1.00 0.00 C ATOM 211 C ARG A 15 7.005 -12.438 -3.239 1.00 0.00 C ATOM 212 O ARG A 15 7.932 -13.192 -2.946 1.00 0.00 O ATOM 213 CB ARG A 15 6.891 -12.494 -5.755 1.00 0.00 C ATOM 214 CG ARG A 15 7.896 -13.649 -5.712 1.00 0.00 C ATOM 215 CD ARG A 15 7.867 -14.383 -7.054 1.00 0.00 C ATOM 216 NE ARG A 15 8.812 -15.494 -7.046 1.00 0.00 N ATOM 217 CZ ARG A 15 9.223 -16.050 -8.182 1.00 0.00 C ATOM 218 NH1 ARG A 15 8.780 -15.601 -9.325 1.00 0.00 N ATOM 219 NH2 ARG A 15 10.069 -17.043 -8.156 1.00 0.00 N ATOM 0 H ARG A 15 8.934 -11.189 -5.323 1.00 0.00 H new ATOM 0 HA ARG A 15 6.206 -10.903 -4.481 1.00 0.00 H new ATOM 0 HB2 ARG A 15 5.876 -12.889 -5.805 1.00 0.00 H new ATOM 0 HB3 ARG A 15 7.047 -11.902 -6.657 1.00 0.00 H new ATOM 0 HG2 ARG A 15 8.898 -13.269 -5.512 1.00 0.00 H new ATOM 0 HG3 ARG A 15 7.647 -14.335 -4.902 1.00 0.00 H new ATOM 0 HD2 ARG A 15 6.861 -14.754 -7.251 1.00 0.00 H new ATOM 0 HD3 ARG A 15 8.115 -13.692 -7.859 1.00 0.00 H new ATOM 0 HE ARG A 15 9.163 -15.850 -6.157 1.00 0.00 H new ATOM 0 HH11 ARG A 15 8.119 -14.824 -9.346 1.00 0.00 H new ATOM 0 HH12 ARG A 15 9.095 -16.027 -10.197 1.00 0.00 H new ATOM 0 HH21 ARG A 15 10.416 -17.394 -7.263 1.00 0.00 H new ATOM 0 HH22 ARG A 15 10.383 -17.468 -9.028 1.00 0.00 H new ATOM 233 N TYR A 16 5.926 -12.280 -2.473 1.00 0.00 N ATOM 234 CA TYR A 16 5.764 -13.010 -1.217 1.00 0.00 C ATOM 235 C TYR A 16 4.291 -13.311 -0.958 1.00 0.00 C ATOM 236 O TYR A 16 3.773 -14.342 -1.388 1.00 0.00 O ATOM 237 CB TYR A 16 6.337 -12.186 -0.062 1.00 0.00 C ATOM 238 CG TYR A 16 6.101 -12.914 1.241 1.00 0.00 C ATOM 239 CD1 TYR A 16 6.883 -14.027 1.570 1.00 0.00 C ATOM 240 CD2 TYR A 16 5.098 -12.479 2.119 1.00 0.00 C ATOM 241 CE1 TYR A 16 6.665 -14.705 2.775 1.00 0.00 C ATOM 242 CE2 TYR A 16 4.881 -13.156 3.324 1.00 0.00 C ATOM 243 CZ TYR A 16 5.665 -14.269 3.652 1.00 0.00 C ATOM 244 OH TYR A 16 5.451 -14.938 4.840 1.00 0.00 O ATOM 0 H TYR A 16 5.153 -11.654 -2.700 1.00 0.00 H new ATOM 0 HA TYR A 16 6.303 -13.954 -1.290 1.00 0.00 H new ATOM 0 HB2 TYR A 16 7.404 -12.023 -0.212 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.865 -11.204 -0.033 1.00 0.00 H new ATOM 0 HD1 TYR A 16 7.655 -14.363 0.894 1.00 0.00 H new ATOM 0 HD2 TYR A 16 4.493 -11.621 1.865 1.00 0.00 H new ATOM 0 HE1 TYR A 16 7.268 -15.564 3.028 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.109 -12.820 4.001 1.00 0.00 H new ATOM 0 HH TYR A 16 4.722 -14.506 5.332 1.00 0.00 H new ATOM 254 N GLY A 17 3.620 -12.402 -0.249 1.00 0.00 N ATOM 255 CA GLY A 17 2.201 -12.572 0.067 1.00 0.00 C ATOM 256 C GLY A 17 1.320 -11.880 -0.969 1.00 0.00 C ATOM 257 O GLY A 17 0.953 -10.717 -0.809 1.00 0.00 O ATOM 0 H GLY A 17 4.034 -11.544 0.116 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.958 -13.634 0.104 1.00 0.00 H new ATOM 0 HA3 GLY A 17 1.994 -12.163 1.056 1.00 0.00 H new ATOM 261 N THR A 18 0.982 -12.611 -2.032 1.00 0.00 N ATOM 262 CA THR A 18 0.136 -12.077 -3.103 1.00 0.00 C ATOM 263 C THR A 18 -0.923 -13.107 -3.483 1.00 0.00 C ATOM 264 O THR A 18 -0.830 -14.273 -3.097 1.00 0.00 O ATOM 265 CB THR A 18 0.990 -11.726 -4.333 1.00 0.00 C ATOM 266 OG1 THR A 18 2.198 -11.131 -3.901 1.00 0.00 O ATOM 267 CG2 THR A 18 0.240 -10.747 -5.240 1.00 0.00 C ATOM 0 H THR A 18 1.281 -13.576 -2.175 1.00 0.00 H new ATOM 0 HA THR A 18 -0.354 -11.170 -2.748 1.00 0.00 H new ATOM 0 HB THR A 18 1.199 -12.637 -4.894 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.940 -11.462 -4.449 1.00 0.00 H new ATOM 0 HG21 THR A 18 0.857 -10.508 -6.106 1.00 0.00 H new ATOM 0 HG22 THR A 18 -0.693 -11.202 -5.573 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.021 -9.833 -4.687 1.00 0.00 H new ATOM 275 N CYS A 19 -1.933 -12.672 -4.231 1.00 0.00 N ATOM 276 CA CYS A 19 -3.014 -13.567 -4.646 1.00 0.00 C ATOM 277 C CYS A 19 -2.775 -14.055 -6.074 1.00 0.00 C ATOM 278 O CYS A 19 -2.261 -13.317 -6.914 1.00 0.00 O ATOM 279 CB CYS A 19 -4.354 -12.820 -4.561 1.00 0.00 C ATOM 280 SG CYS A 19 -4.285 -11.621 -3.206 1.00 0.00 S ATOM 0 H CYS A 19 -2.027 -11.712 -4.562 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.040 -14.432 -3.984 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -4.560 -12.311 -5.502 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -5.168 -13.526 -4.396 1.00 0.00 H new ATOM 0 HG CYS A 19 -3.275 -10.822 -3.384 1.00 0.00 H new ATOM 286 N ILE A 20 -3.140 -15.310 -6.335 1.00 0.00 N ATOM 287 CA ILE A 20 -2.952 -15.903 -7.658 1.00 0.00 C ATOM 288 C ILE A 20 -4.235 -15.810 -8.476 1.00 0.00 C ATOM 289 O ILE A 20 -5.278 -16.330 -8.078 1.00 0.00 O ATOM 290 CB ILE A 20 -2.555 -17.375 -7.511 1.00 0.00 C ATOM 291 CG1 ILE A 20 -1.464 -17.508 -6.440 1.00 0.00 C ATOM 292 CG2 ILE A 20 -2.037 -17.913 -8.848 1.00 0.00 C ATOM 293 CD1 ILE A 20 -0.310 -16.544 -6.738 1.00 0.00 C ATOM 0 H ILE A 20 -3.566 -15.934 -5.650 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.163 -15.355 -8.173 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.429 -17.954 -7.211 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -1.882 -17.294 -5.456 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -1.094 -18.533 -6.413 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -1.757 -18.960 -8.735 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -2.819 -17.826 -9.603 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.166 -17.336 -9.160 1.00 0.00 H new ATOM 0 HD11 ILE A 20 0.458 -16.648 -5.971 1.00 0.00 H new ATOM 0 HD12 ILE A 20 0.117 -16.778 -7.713 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -0.683 -15.520 -6.742 1.00 0.00 H new ATOM 305 N TYR A 21 -4.147 -15.143 -9.628 1.00 0.00 N ATOM 306 CA TYR A 21 -5.299 -14.979 -10.517 1.00 0.00 C ATOM 307 C TYR A 21 -5.071 -15.721 -11.832 1.00 0.00 C ATOM 308 O TYR A 21 -3.985 -15.663 -12.409 1.00 0.00 O ATOM 309 CB TYR A 21 -5.528 -13.493 -10.805 1.00 0.00 C ATOM 310 CG TYR A 21 -6.034 -12.804 -9.559 1.00 0.00 C ATOM 311 CD1 TYR A 21 -7.355 -13.003 -9.142 1.00 0.00 C ATOM 312 CD2 TYR A 21 -5.187 -11.966 -8.823 1.00 0.00 C ATOM 313 CE1 TYR A 21 -7.830 -12.365 -7.990 1.00 0.00 C ATOM 314 CE2 TYR A 21 -5.662 -11.327 -7.671 1.00 0.00 C ATOM 315 CZ TYR A 21 -6.984 -11.527 -7.255 1.00 0.00 C ATOM 316 OH TYR A 21 -7.452 -10.899 -6.120 1.00 0.00 O ATOM 0 H TYR A 21 -3.290 -14.707 -9.968 1.00 0.00 H new ATOM 0 HA TYR A 21 -6.177 -15.395 -10.023 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -4.599 -13.030 -11.136 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -6.249 -13.377 -11.615 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -8.008 -13.649 -9.709 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -4.167 -11.813 -9.144 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -8.849 -12.520 -7.669 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -5.009 -10.680 -7.104 1.00 0.00 H new ATOM 0 HH TYR A 21 -6.737 -10.355 -5.729 1.00 0.00 H new ATOM 326 N GLN A 22 -6.104 -16.416 -12.297 1.00 0.00 N ATOM 327 CA GLN A 22 -6.015 -17.168 -13.545 1.00 0.00 C ATOM 328 C GLN A 22 -4.909 -18.221 -13.448 1.00 0.00 C ATOM 329 O GLN A 22 -4.517 -18.827 -14.444 1.00 0.00 O ATOM 330 CB GLN A 22 -5.731 -16.201 -14.702 1.00 0.00 C ATOM 331 CG GLN A 22 -6.058 -16.863 -16.047 1.00 0.00 C ATOM 332 CD GLN A 22 -5.943 -15.838 -17.169 1.00 0.00 C ATOM 333 OE1 GLN A 22 -5.948 -14.634 -16.913 1.00 0.00 O ATOM 334 NE2 GLN A 22 -5.838 -16.245 -18.405 1.00 0.00 N ATOM 0 H GLN A 22 -7.009 -16.475 -11.831 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.960 -17.678 -13.728 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -6.326 -15.295 -14.581 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -4.684 -15.899 -14.683 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -5.376 -17.693 -16.229 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -7.066 -17.278 -16.023 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -5.834 -17.243 -18.615 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -5.760 -15.565 -19.161 1.00 0.00 H new ATOM 343 N GLY A 23 -4.420 -18.444 -12.233 1.00 0.00 N ATOM 344 CA GLY A 23 -3.371 -19.434 -12.012 1.00 0.00 C ATOM 345 C GLY A 23 -2.010 -18.910 -12.463 1.00 0.00 C ATOM 346 O GLY A 23 -1.062 -19.678 -12.622 1.00 0.00 O ATOM 0 H GLY A 23 -4.730 -17.957 -11.392 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.331 -19.694 -10.954 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.610 -20.348 -12.556 1.00 0.00 H new ATOM 350 N ARG A 24 -1.920 -17.598 -12.669 1.00 0.00 N ATOM 351 CA ARG A 24 -0.668 -16.975 -13.102 1.00 0.00 C ATOM 352 C ARG A 24 0.136 -16.503 -11.893 1.00 0.00 C ATOM 353 O ARG A 24 -0.430 -16.203 -10.842 1.00 0.00 O ATOM 354 CB ARG A 24 -0.970 -15.788 -14.019 1.00 0.00 C ATOM 355 CG ARG A 24 -1.615 -16.297 -15.310 1.00 0.00 C ATOM 356 CD ARG A 24 -1.954 -15.116 -16.220 1.00 0.00 C ATOM 357 NE ARG A 24 -3.031 -14.323 -15.639 1.00 0.00 N ATOM 358 CZ ARG A 24 -3.486 -13.233 -16.248 1.00 0.00 C ATOM 359 NH1 ARG A 24 -2.964 -12.856 -17.384 1.00 0.00 N ATOM 360 NH2 ARG A 24 -4.453 -12.540 -15.712 1.00 0.00 N ATOM 0 H ARG A 24 -2.695 -16.947 -12.544 1.00 0.00 H new ATOM 0 HA ARG A 24 -0.080 -17.712 -13.648 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -1.637 -15.087 -13.518 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -0.052 -15.247 -14.247 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -0.936 -16.979 -15.822 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -2.519 -16.861 -15.078 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -1.071 -14.493 -16.363 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -2.251 -15.480 -17.204 1.00 0.00 H new ATOM 0 HE ARG A 24 -3.442 -14.610 -14.751 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.208 -13.398 -17.803 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -3.312 -12.020 -17.853 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -4.861 -12.835 -14.825 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -4.801 -11.704 -16.180 1.00 0.00 H new ATOM 374 N LEU A 25 1.457 -16.444 -12.043 1.00 0.00 N ATOM 375 CA LEU A 25 2.317 -16.015 -10.944 1.00 0.00 C ATOM 376 C LEU A 25 2.258 -14.503 -10.789 1.00 0.00 C ATOM 377 O LEU A 25 2.523 -13.761 -11.736 1.00 0.00 O ATOM 378 CB LEU A 25 3.763 -16.432 -11.219 1.00 0.00 C ATOM 379 CG LEU A 25 3.829 -17.940 -11.490 1.00 0.00 C ATOM 380 CD1 LEU A 25 5.271 -18.327 -11.831 1.00 0.00 C ATOM 381 CD2 LEU A 25 3.365 -18.720 -10.248 1.00 0.00 C ATOM 0 H LEU A 25 1.950 -16.684 -12.903 1.00 0.00 H new ATOM 0 HA LEU A 25 1.966 -16.487 -10.026 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.152 -15.882 -12.076 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.392 -16.179 -10.366 1.00 0.00 H new ATOM 0 HG LEU A 25 3.174 -18.185 -12.326 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.324 -19.398 -12.025 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.594 -17.781 -12.718 1.00 0.00 H new ATOM 0 HD13 LEU A 25 5.923 -18.077 -10.994 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.415 -19.790 -10.450 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.012 -18.479 -9.404 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.338 -18.444 -10.008 1.00 0.00 H new ATOM 393 N TRP A 26 1.906 -14.048 -9.585 1.00 0.00 N ATOM 394 CA TRP A 26 1.811 -12.613 -9.307 1.00 0.00 C ATOM 395 C TRP A 26 2.903 -12.185 -8.357 1.00 0.00 C ATOM 396 O TRP A 26 3.236 -12.891 -7.405 1.00 0.00 O ATOM 397 CB TRP A 26 0.461 -12.266 -8.656 1.00 0.00 C ATOM 398 CG TRP A 26 -0.585 -12.060 -9.703 1.00 0.00 C ATOM 399 CD1 TRP A 26 -0.762 -12.836 -10.799 1.00 0.00 C ATOM 400 CD2 TRP A 26 -1.604 -11.024 -9.767 1.00 0.00 C ATOM 401 NE1 TRP A 26 -1.822 -12.339 -11.532 1.00 0.00 N ATOM 402 CE2 TRP A 26 -2.377 -11.226 -10.938 1.00 0.00 C ATOM 403 CE3 TRP A 26 -1.937 -9.941 -8.939 1.00 0.00 C ATOM 404 CZ2 TRP A 26 -3.438 -10.384 -11.271 1.00 0.00 C ATOM 405 CZ3 TRP A 26 -3.008 -9.093 -9.272 1.00 0.00 C ATOM 406 CH2 TRP A 26 -3.755 -9.315 -10.435 1.00 0.00 C ATOM 0 H TRP A 26 1.683 -14.648 -8.791 1.00 0.00 H new ATOM 0 HA TRP A 26 1.910 -12.093 -10.260 1.00 0.00 H new ATOM 0 HB2 TRP A 26 0.158 -13.068 -7.983 1.00 0.00 H new ATOM 0 HB3 TRP A 26 0.562 -11.364 -8.052 1.00 0.00 H new ATOM 0 HD1 TRP A 26 -0.171 -13.702 -11.058 1.00 0.00 H new ATOM 0 HE1 TRP A 26 -2.154 -12.746 -12.406 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -1.367 -9.758 -8.040 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 -4.010 -10.559 -12.170 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -3.256 -8.264 -8.626 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -4.576 -8.659 -10.684 1.00 0.00 H new ATOM 417 N ALA A 27 3.417 -10.992 -8.589 1.00 0.00 N ATOM 418 CA ALA A 27 4.425 -10.437 -7.718 1.00 0.00 C ATOM 419 C ALA A 27 3.735 -9.603 -6.663 1.00 0.00 C ATOM 420 O ALA A 27 2.655 -9.059 -6.897 1.00 0.00 O ATOM 421 CB ALA A 27 5.408 -9.582 -8.508 1.00 0.00 C ATOM 0 H ALA A 27 3.152 -10.394 -9.371 1.00 0.00 H new ATOM 0 HA ALA A 27 4.989 -11.243 -7.249 1.00 0.00 H new ATOM 0 HB1 ALA A 27 6.159 -9.173 -7.832 1.00 0.00 H new ATOM 0 HB2 ALA A 27 5.896 -10.195 -9.266 1.00 0.00 H new ATOM 0 HB3 ALA A 27 4.873 -8.765 -8.992 1.00 0.00 H new ATOM 427 N PHE A 28 4.345 -9.510 -5.502 1.00 0.00 N ATOM 428 CA PHE A 28 3.762 -8.748 -4.419 1.00 0.00 C ATOM 429 C PHE A 28 4.039 -7.274 -4.629 1.00 0.00 C ATOM 430 O PHE A 28 5.156 -6.796 -4.439 1.00 0.00 O ATOM 431 CB PHE A 28 4.345 -9.212 -3.094 1.00 0.00 C ATOM 432 CG PHE A 28 3.800 -8.361 -1.968 1.00 0.00 C ATOM 433 CD1 PHE A 28 2.434 -8.398 -1.662 1.00 0.00 C ATOM 434 CD2 PHE A 28 4.659 -7.536 -1.229 1.00 0.00 C ATOM 435 CE1 PHE A 28 1.928 -7.611 -0.619 1.00 0.00 C ATOM 436 CE2 PHE A 28 4.153 -6.751 -0.187 1.00 0.00 C ATOM 437 CZ PHE A 28 2.788 -6.788 0.118 1.00 0.00 C ATOM 0 H PHE A 28 5.239 -9.949 -5.284 1.00 0.00 H new ATOM 0 HA PHE A 28 2.684 -8.905 -4.402 1.00 0.00 H new ATOM 0 HB2 PHE A 28 4.096 -10.259 -2.924 1.00 0.00 H new ATOM 0 HB3 PHE A 28 5.432 -9.143 -3.121 1.00 0.00 H new ATOM 0 HD1 PHE A 28 1.770 -9.033 -2.230 1.00 0.00 H new ATOM 0 HD2 PHE A 28 5.713 -7.506 -1.464 1.00 0.00 H new ATOM 0 HE1 PHE A 28 0.874 -7.639 -0.384 1.00 0.00 H new ATOM 0 HE2 PHE A 28 4.816 -6.116 0.382 1.00 0.00 H new ATOM 0 HZ PHE A 28 2.398 -6.182 0.922 1.00 0.00 H new ATOM 447 N CYS A 29 2.999 -6.573 -5.043 1.00 0.00 N ATOM 448 CA CYS A 29 3.082 -5.151 -5.317 1.00 0.00 C ATOM 449 C CYS A 29 2.655 -4.353 -4.082 1.00 0.00 C ATOM 450 O CYS A 29 1.606 -4.613 -3.496 1.00 0.00 O ATOM 451 CB CYS A 29 2.162 -4.838 -6.491 1.00 0.00 C ATOM 452 SG CYS A 29 1.886 -3.053 -6.583 1.00 0.00 S ATOM 0 H CYS A 29 2.074 -6.974 -5.198 1.00 0.00 H new ATOM 0 HA CYS A 29 4.107 -4.874 -5.563 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.606 -5.196 -7.420 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.212 -5.358 -6.370 1.00 0.00 H new ATOM 0 HG CYS A 29 1.359 -2.754 -7.733 1.00 0.00 H new ATOM 458 N CYS A 30 3.480 -3.384 -3.691 1.00 0.00 N ATOM 459 CA CYS A 30 3.182 -2.553 -2.522 1.00 0.00 C ATOM 460 C CYS A 30 2.434 -1.291 -2.943 1.00 0.00 C ATOM 461 O CYS A 30 2.727 -0.781 -4.012 1.00 0.00 O ATOM 462 CB CYS A 30 4.484 -2.166 -1.814 1.00 0.00 C ATOM 463 SG CYS A 30 4.116 -1.655 -0.117 1.00 0.00 S ATOM 464 OXT CYS A 30 1.579 -0.852 -2.189 1.00 0.00 O ATOM 0 H CYS A 30 4.355 -3.154 -4.162 1.00 0.00 H new ATOM 0 HA CYS A 30 2.553 -3.125 -1.839 1.00 0.00 H new ATOM 0 HB2 CYS A 30 5.174 -3.010 -1.810 1.00 0.00 H new ATOM 0 HB3 CYS A 30 4.976 -1.355 -2.351 1.00 0.00 H new ATOM 0 HG CYS A 30 3.492 -2.614 0.499 1.00 0.00 H new