USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 227 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 2 THR OG1 : rot -36:sc= 0.431 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.361 K(o=-0.36,f=-2.3!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -2.09 K(o=-2.1,f=-3!) USER MOD Single : A 38 GLN : amide:sc= -0.057 K(o=-0.057,f=-1.5) USER MOD ----------------------------------------------------------------- ATOM 15 N THR A 2 -9.595 3.521 0.888 1.00 0.00 N ATOM 16 CA THR A 2 -9.464 3.747 2.323 1.00 0.00 C ATOM 17 C THR A 2 -8.161 3.151 2.849 1.00 0.00 C ATOM 18 O THR A 2 -8.135 2.522 3.907 1.00 0.00 O ATOM 19 CB THR A 2 -10.655 3.138 3.067 1.00 0.00 C ATOM 20 OG1 THR A 2 -11.046 1.914 2.471 1.00 0.00 O ATOM 21 CG2 THR A 2 -11.868 4.043 3.097 1.00 0.00 C ATOM 0 HA THR A 2 -9.448 4.823 2.498 1.00 0.00 H new ATOM 0 HB THR A 2 -10.310 2.986 4.090 1.00 0.00 H new ATOM 0 HG1 THR A 2 -10.935 1.973 1.499 1.00 0.00 H new ATOM 0 HG21 THR A 2 -12.676 3.551 3.639 1.00 0.00 H new ATOM 0 HG22 THR A 2 -11.612 4.978 3.596 1.00 0.00 H new ATOM 0 HG23 THR A 2 -12.191 4.253 2.077 1.00 0.00 H new ATOM 29 N CYS A 3 -7.081 3.355 2.101 1.00 0.00 N ATOM 30 CA CYS A 3 -5.774 2.837 2.489 1.00 0.00 C ATOM 31 C CYS A 3 -5.056 3.809 3.420 1.00 0.00 C ATOM 32 O CYS A 3 -4.550 3.418 4.472 1.00 0.00 O ATOM 33 CB CYS A 3 -4.919 2.577 1.249 1.00 0.00 C ATOM 34 SG CYS A 3 -3.638 1.303 1.481 1.00 0.00 S ATOM 0 H CYS A 3 -7.085 3.875 1.223 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.927 1.899 3.022 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -5.570 2.276 0.428 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.439 3.509 0.950 1.00 0.00 H new ATOM 39 N ALA A 4 -5.016 5.078 3.026 1.00 0.00 N ATOM 40 CA ALA A 4 -4.359 6.106 3.824 1.00 0.00 C ATOM 41 C ALA A 4 -4.972 6.198 5.217 1.00 0.00 C ATOM 42 O ALA A 4 -4.276 6.462 6.197 1.00 0.00 O ATOM 43 CB ALA A 4 -4.440 7.452 3.119 1.00 0.00 C ATOM 0 H ALA A 4 -5.431 5.419 2.159 1.00 0.00 H new ATOM 0 HA ALA A 4 -3.311 5.829 3.936 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -3.946 8.211 3.726 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -3.947 7.385 2.149 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.485 7.726 2.977 1.00 0.00 H new ATOM 49 N SER A 5 -6.280 5.979 5.296 1.00 0.00 N ATOM 50 CA SER A 5 -6.989 6.036 6.569 1.00 0.00 C ATOM 51 C SER A 5 -6.583 4.878 7.475 1.00 0.00 C ATOM 52 O SER A 5 -6.643 4.986 8.700 1.00 0.00 O ATOM 53 CB SER A 5 -8.501 6.009 6.334 1.00 0.00 C ATOM 54 OG SER A 5 -9.166 6.926 7.187 1.00 0.00 O ATOM 0 H SER A 5 -6.871 5.760 4.494 1.00 0.00 H new ATOM 0 HA SER A 5 -6.720 6.969 7.064 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.715 6.254 5.294 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.882 5.003 6.509 1.00 0.00 H new ATOM 0 HG SER A 5 -10.130 6.891 7.016 1.00 0.00 H new ATOM 60 N ARG A 6 -6.170 3.770 6.867 1.00 0.00 N ATOM 61 CA ARG A 6 -5.756 2.593 7.622 1.00 0.00 C ATOM 62 C ARG A 6 -4.240 2.417 7.572 1.00 0.00 C ATOM 63 O ARG A 6 -3.732 1.299 7.655 1.00 0.00 O ATOM 64 CB ARG A 6 -6.452 1.343 7.076 1.00 0.00 C ATOM 65 CG ARG A 6 -7.353 0.657 8.091 1.00 0.00 C ATOM 66 CD ARG A 6 -7.289 -0.857 7.964 1.00 0.00 C ATOM 67 NE ARG A 6 -8.619 -1.460 7.931 1.00 0.00 N ATOM 68 CZ ARG A 6 -9.442 -1.499 8.977 1.00 0.00 C ATOM 69 NH1 ARG A 6 -9.075 -0.971 10.139 1.00 0.00 N ATOM 70 NH2 ARG A 6 -10.634 -2.067 8.861 1.00 0.00 N ATOM 0 H ARG A 6 -6.113 3.663 5.854 1.00 0.00 H new ATOM 0 HA ARG A 6 -6.048 2.736 8.662 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -7.045 1.619 6.204 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.696 0.635 6.736 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.057 0.951 9.098 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.381 0.991 7.950 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -6.748 -1.122 7.056 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -6.725 -1.268 8.802 1.00 0.00 H new ATOM 0 HE ARG A 6 -8.936 -1.876 7.055 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -8.159 -0.533 10.233 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -9.709 -1.004 10.937 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -10.921 -2.474 7.971 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -11.265 -2.097 9.662 1.00 0.00 H new ATOM 84 N CYS A 7 -3.524 3.529 7.437 1.00 0.00 N ATOM 85 CA CYS A 7 -2.066 3.499 7.378 1.00 0.00 C ATOM 86 C CYS A 7 -1.465 3.621 8.778 1.00 0.00 C ATOM 87 O CYS A 7 -2.146 4.030 9.718 1.00 0.00 O ATOM 88 CB CYS A 7 -1.552 4.631 6.487 1.00 0.00 C ATOM 89 SG CYS A 7 -1.384 4.178 4.730 1.00 0.00 S ATOM 0 H CYS A 7 -3.929 4.462 7.366 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.759 2.543 6.953 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.231 5.480 6.569 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.583 4.961 6.860 1.00 0.00 H new ATOM 94 N PRO A 8 -0.176 3.265 8.940 1.00 0.00 N ATOM 95 CA PRO A 8 0.672 2.774 7.854 1.00 0.00 C ATOM 96 C PRO A 8 0.576 1.262 7.662 1.00 0.00 C ATOM 97 O PRO A 8 1.298 0.687 6.847 1.00 0.00 O ATOM 98 CB PRO A 8 2.066 3.160 8.336 1.00 0.00 C ATOM 99 CG PRO A 8 1.993 3.036 9.822 1.00 0.00 C ATOM 100 CD PRO A 8 0.561 3.321 10.215 1.00 0.00 C ATOM 0 HA PRO A 8 0.390 3.190 6.887 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.827 2.501 7.919 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.324 4.175 8.034 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.290 2.037 10.141 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.673 3.740 10.302 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.187 2.583 10.925 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.464 4.297 10.690 1.00 0.00 H new ATOM 108 N ARG A 9 -0.314 0.620 8.414 1.00 0.00 N ATOM 109 CA ARG A 9 -0.491 -0.825 8.318 1.00 0.00 C ATOM 110 C ARG A 9 -1.925 -1.179 7.929 1.00 0.00 C ATOM 111 O ARG A 9 -2.669 -1.759 8.720 1.00 0.00 O ATOM 112 CB ARG A 9 -0.130 -1.491 9.648 1.00 0.00 C ATOM 113 CG ARG A 9 -0.062 -3.007 9.571 1.00 0.00 C ATOM 114 CD ARG A 9 -0.513 -3.652 10.872 1.00 0.00 C ATOM 115 NE ARG A 9 0.618 -4.039 11.712 1.00 0.00 N ATOM 116 CZ ARG A 9 0.509 -4.360 12.999 1.00 0.00 C ATOM 117 NH1 ARG A 9 -0.676 -4.342 13.597 1.00 0.00 N ATOM 118 NH2 ARG A 9 1.587 -4.702 13.691 1.00 0.00 N ATOM 0 H ARG A 9 -0.922 1.076 9.094 1.00 0.00 H new ATOM 0 HA ARG A 9 0.175 -1.196 7.539 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.833 -1.109 9.986 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -0.867 -1.206 10.399 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -0.690 -3.359 8.752 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.959 -3.315 9.346 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.150 -2.957 11.419 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -1.117 -4.531 10.650 1.00 0.00 H new ATOM 0 HE ARG A 9 1.545 -4.065 11.287 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.509 -4.081 13.070 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -0.753 -4.589 14.584 1.00 0.00 H new ATOM 0 HH21 ARG A 9 2.500 -4.719 13.237 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.503 -4.948 14.677 1.00 0.00 H new ATOM 132 N PRO A 10 -2.334 -0.830 6.697 1.00 0.00 N ATOM 133 CA PRO A 10 -3.684 -1.112 6.205 1.00 0.00 C ATOM 134 C PRO A 10 -3.860 -2.568 5.787 1.00 0.00 C ATOM 135 O PRO A 10 -4.875 -3.194 6.092 1.00 0.00 O ATOM 136 CB PRO A 10 -3.809 -0.190 4.994 1.00 0.00 C ATOM 137 CG PRO A 10 -2.416 -0.058 4.482 1.00 0.00 C ATOM 138 CD PRO A 10 -1.514 -0.132 5.687 1.00 0.00 C ATOM 0 HA PRO A 10 -4.442 -0.946 6.970 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -4.471 -0.614 4.239 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -4.223 0.779 5.273 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -2.185 -0.854 3.774 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -2.283 0.887 3.954 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -0.597 -0.680 5.468 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.219 0.860 6.028 1.00 0.00 H new ATOM 146 N CYS A 11 -2.866 -3.101 5.083 1.00 0.00 N ATOM 147 CA CYS A 11 -2.913 -4.483 4.620 1.00 0.00 C ATOM 148 C CYS A 11 -1.979 -5.368 5.440 1.00 0.00 C ATOM 149 O CYS A 11 -1.197 -4.877 6.253 1.00 0.00 O ATOM 150 CB CYS A 11 -2.538 -4.560 3.140 1.00 0.00 C ATOM 151 SG CYS A 11 -3.859 -4.015 2.009 1.00 0.00 S ATOM 0 H CYS A 11 -2.019 -2.597 4.821 1.00 0.00 H new ATOM 0 HA CYS A 11 -3.932 -4.847 4.750 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -1.652 -3.949 2.968 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -2.268 -5.588 2.898 1.00 0.00 H new ATOM 156 N ASN A 12 -2.069 -6.675 5.218 1.00 0.00 N ATOM 157 CA ASN A 12 -1.233 -7.632 5.933 1.00 0.00 C ATOM 158 C ASN A 12 0.170 -7.681 5.338 1.00 0.00 C ATOM 159 O ASN A 12 0.532 -6.850 4.504 1.00 0.00 O ATOM 160 CB ASN A 12 -1.869 -9.024 5.892 1.00 0.00 C ATOM 161 CG ASN A 12 -2.232 -9.535 7.273 1.00 0.00 C ATOM 162 OD1 ASN A 12 -2.324 -8.764 8.228 1.00 0.00 O ATOM 163 ND2 ASN A 12 -2.440 -10.842 7.385 1.00 0.00 N ATOM 0 H ASN A 12 -2.713 -7.096 4.548 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.155 -7.306 6.970 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -2.765 -8.993 5.272 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -1.178 -9.722 5.419 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -2.687 -11.243 8.290 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -2.353 -11.444 6.566 1.00 0.00 H new ATOM 170 N ALA A 13 0.956 -8.660 5.772 1.00 0.00 N ATOM 171 CA ALA A 13 2.320 -8.818 5.282 1.00 0.00 C ATOM 172 C ALA A 13 2.336 -9.508 3.923 1.00 0.00 C ATOM 173 O ALA A 13 1.653 -10.511 3.716 1.00 0.00 O ATOM 174 CB ALA A 13 3.153 -9.603 6.284 1.00 0.00 C ATOM 0 H ALA A 13 0.672 -9.356 6.462 1.00 0.00 H new ATOM 0 HA ALA A 13 2.755 -7.826 5.163 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.169 -9.713 5.905 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.176 -9.070 7.235 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.712 -10.589 6.431 1.00 0.00 H new ATOM 180 N GLY A 14 3.119 -8.962 2.998 1.00 0.00 N ATOM 181 CA GLY A 14 3.208 -9.536 1.668 1.00 0.00 C ATOM 182 C GLY A 14 2.666 -8.606 0.601 1.00 0.00 C ATOM 183 O GLY A 14 3.079 -8.672 -0.557 1.00 0.00 O ATOM 0 H GLY A 14 3.693 -8.132 3.146 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.249 -9.772 1.446 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.655 -10.475 1.643 1.00 0.00 H new ATOM 187 N LEU A 15 1.740 -7.736 0.991 1.00 0.00 N ATOM 188 CA LEU A 15 1.141 -6.787 0.059 1.00 0.00 C ATOM 189 C LEU A 15 1.509 -5.354 0.431 1.00 0.00 C ATOM 190 O LEU A 15 1.671 -5.031 1.607 1.00 0.00 O ATOM 191 CB LEU A 15 -0.380 -6.948 0.040 1.00 0.00 C ATOM 192 CG LEU A 15 -0.879 -8.394 0.025 1.00 0.00 C ATOM 193 CD1 LEU A 15 -1.266 -8.841 1.426 1.00 0.00 C ATOM 194 CD2 LEU A 15 -2.056 -8.544 -0.928 1.00 0.00 C ATOM 0 H LEU A 15 1.388 -7.668 1.946 1.00 0.00 H new ATOM 0 HA LEU A 15 1.533 -6.997 -0.936 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.794 -6.446 0.915 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.773 -6.435 -0.838 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.069 -9.032 -0.327 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.618 -9.872 1.395 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.398 -8.774 2.082 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.059 -8.198 1.807 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.397 -9.579 -0.925 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.869 -7.893 -0.607 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.746 -8.267 -1.936 1.00 0.00 H new ATOM 206 N CYS A 16 1.639 -4.500 -0.579 1.00 0.00 N ATOM 207 CA CYS A 16 1.989 -3.101 -0.356 1.00 0.00 C ATOM 208 C CYS A 16 0.898 -2.177 -0.887 1.00 0.00 C ATOM 209 O CYS A 16 0.252 -2.477 -1.891 1.00 0.00 O ATOM 210 CB CYS A 16 3.323 -2.768 -1.029 1.00 0.00 C ATOM 211 SG CYS A 16 4.575 -4.087 -0.908 1.00 0.00 S ATOM 0 H CYS A 16 1.508 -4.751 -1.559 1.00 0.00 H new ATOM 0 HA CYS A 16 2.085 -2.946 0.719 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.141 -2.551 -2.082 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.725 -1.859 -0.581 1.00 0.00 H new ATOM 216 N CYS A 17 0.702 -1.051 -0.210 1.00 0.00 N ATOM 217 CA CYS A 17 -0.309 -0.081 -0.616 1.00 0.00 C ATOM 218 C CYS A 17 0.245 0.865 -1.676 1.00 0.00 C ATOM 219 O CYS A 17 1.215 1.584 -1.434 1.00 0.00 O ATOM 220 CB CYS A 17 -0.796 0.716 0.595 1.00 0.00 C ATOM 221 SG CYS A 17 -2.150 1.878 0.226 1.00 0.00 S ATOM 0 H CYS A 17 1.230 -0.787 0.622 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.151 -0.625 -1.044 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.129 0.020 1.365 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.043 1.273 1.011 1.00 0.00 H new ATOM 226 N SER A 18 -0.374 0.858 -2.852 1.00 0.00 N ATOM 227 CA SER A 18 0.060 1.714 -3.950 1.00 0.00 C ATOM 228 C SER A 18 -0.412 3.149 -3.744 1.00 0.00 C ATOM 229 O SER A 18 -1.496 3.386 -3.208 1.00 0.00 O ATOM 230 CB SER A 18 -0.464 1.178 -5.283 1.00 0.00 C ATOM 231 OG SER A 18 -0.290 2.128 -6.319 1.00 0.00 O ATOM 0 H SER A 18 -1.178 0.269 -3.069 1.00 0.00 H new ATOM 0 HA SER A 18 1.150 1.710 -3.969 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.059 0.257 -5.539 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.521 0.929 -5.188 1.00 0.00 H new ATOM 0 HG SER A 18 -0.631 1.760 -7.161 1.00 0.00 H new ATOM 237 N ILE A 19 0.415 4.102 -4.173 1.00 0.00 N ATOM 238 CA ILE A 19 0.107 5.524 -4.041 1.00 0.00 C ATOM 239 C ILE A 19 -1.317 5.847 -4.486 1.00 0.00 C ATOM 240 O ILE A 19 -1.908 6.827 -4.033 1.00 0.00 O ATOM 241 CB ILE A 19 1.090 6.384 -4.857 1.00 0.00 C ATOM 242 CG1 ILE A 19 1.044 5.988 -6.334 1.00 0.00 C ATOM 243 CG2 ILE A 19 2.501 6.243 -4.307 1.00 0.00 C ATOM 244 CD1 ILE A 19 1.090 7.169 -7.278 1.00 0.00 C ATOM 0 H ILE A 19 1.312 3.911 -4.619 1.00 0.00 H new ATOM 0 HA ILE A 19 0.204 5.760 -2.981 1.00 0.00 H new ATOM 0 HB ILE A 19 0.792 7.429 -4.772 1.00 0.00 H new ATOM 0 HG12 ILE A 19 1.883 5.327 -6.551 1.00 0.00 H new ATOM 0 HG13 ILE A 19 0.133 5.419 -6.521 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.184 6.857 -4.895 1.00 0.00 H new ATOM 0 HG22 ILE A 19 2.521 6.571 -3.268 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.811 5.200 -4.364 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.054 6.813 -8.308 1.00 0.00 H new ATOM 0 HD12 ILE A 19 0.236 7.820 -7.089 1.00 0.00 H new ATOM 0 HD13 ILE A 19 2.013 7.726 -7.119 1.00 0.00 H new ATOM 256 N TYR A 20 -1.863 5.024 -5.376 1.00 0.00 N ATOM 257 CA TYR A 20 -3.217 5.234 -5.878 1.00 0.00 C ATOM 258 C TYR A 20 -4.267 4.695 -4.904 1.00 0.00 C ATOM 259 O TYR A 20 -5.450 4.622 -5.238 1.00 0.00 O ATOM 260 CB TYR A 20 -3.382 4.566 -7.245 1.00 0.00 C ATOM 261 CG TYR A 20 -3.952 5.484 -8.303 1.00 0.00 C ATOM 262 CD1 TYR A 20 -5.244 5.984 -8.193 1.00 0.00 C ATOM 263 CD2 TYR A 20 -3.199 5.851 -9.411 1.00 0.00 C ATOM 264 CE1 TYR A 20 -5.769 6.823 -9.158 1.00 0.00 C ATOM 265 CE2 TYR A 20 -3.716 6.690 -10.380 1.00 0.00 C ATOM 266 CZ TYR A 20 -5.001 7.173 -10.248 1.00 0.00 C ATOM 267 OH TYR A 20 -5.520 8.009 -11.211 1.00 0.00 O ATOM 0 H TYR A 20 -1.390 4.208 -5.764 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.371 6.308 -5.979 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.412 4.198 -7.580 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -4.033 3.698 -7.140 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -5.848 5.713 -7.340 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.192 5.474 -9.517 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -6.775 7.202 -9.059 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.117 6.966 -11.235 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.850 8.157 -11.911 1.00 0.00 H new ATOM 277 N GLY A 21 -3.834 4.318 -3.702 1.00 0.00 N ATOM 278 CA GLY A 21 -4.758 3.794 -2.715 1.00 0.00 C ATOM 279 C GLY A 21 -5.229 2.396 -3.055 1.00 0.00 C ATOM 280 O GLY A 21 -6.418 2.093 -2.959 1.00 0.00 O ATOM 0 H GLY A 21 -2.862 4.367 -3.397 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.276 3.785 -1.738 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -5.620 4.457 -2.639 1.00 0.00 H new ATOM 284 N TYR A 22 -4.294 1.540 -3.456 1.00 0.00 N ATOM 285 CA TYR A 22 -4.626 0.166 -3.815 1.00 0.00 C ATOM 286 C TYR A 22 -3.505 -0.792 -3.426 1.00 0.00 C ATOM 287 O TYR A 22 -2.366 -0.641 -3.866 1.00 0.00 O ATOM 288 CB TYR A 22 -4.900 0.062 -5.316 1.00 0.00 C ATOM 289 CG TYR A 22 -6.139 0.807 -5.759 1.00 0.00 C ATOM 290 CD1 TYR A 22 -7.379 0.526 -5.199 1.00 0.00 C ATOM 291 CD2 TYR A 22 -6.069 1.790 -6.737 1.00 0.00 C ATOM 292 CE1 TYR A 22 -8.514 1.204 -5.602 1.00 0.00 C ATOM 293 CE2 TYR A 22 -7.198 2.473 -7.145 1.00 0.00 C ATOM 294 CZ TYR A 22 -8.418 2.176 -6.575 1.00 0.00 C ATOM 295 OH TYR A 22 -9.545 2.854 -6.979 1.00 0.00 O ATOM 0 H TYR A 22 -3.304 1.772 -3.540 1.00 0.00 H new ATOM 0 HA TYR A 22 -5.524 -0.116 -3.265 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.039 0.449 -5.861 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.002 -0.989 -5.586 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -7.457 -0.235 -4.436 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -5.115 2.025 -7.186 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -9.471 0.974 -5.157 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -7.126 3.236 -7.906 1.00 0.00 H new ATOM 0 HH TYR A 22 -9.304 3.506 -7.670 1.00 0.00 H new ATOM 305 N CYS A 23 -3.837 -1.781 -2.602 1.00 0.00 N ATOM 306 CA CYS A 23 -2.859 -2.766 -2.157 1.00 0.00 C ATOM 307 C CYS A 23 -2.514 -3.734 -3.285 1.00 0.00 C ATOM 308 O CYS A 23 -3.167 -3.742 -4.329 1.00 0.00 O ATOM 309 CB CYS A 23 -3.396 -3.540 -0.951 1.00 0.00 C ATOM 310 SG CYS A 23 -2.889 -2.851 0.658 1.00 0.00 S ATOM 0 H CYS A 23 -4.776 -1.921 -2.229 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.952 -2.237 -1.865 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.485 -3.559 -1.000 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.056 -4.574 -1.015 1.00 0.00 H new ATOM 315 N GLY A 24 -1.487 -4.549 -3.069 1.00 0.00 N ATOM 316 CA GLY A 24 -1.078 -5.508 -4.078 1.00 0.00 C ATOM 317 C GLY A 24 0.356 -5.966 -3.899 1.00 0.00 C ATOM 318 O GLY A 24 0.880 -5.968 -2.786 1.00 0.00 O ATOM 0 H GLY A 24 -0.931 -4.563 -2.214 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -1.739 -6.374 -4.041 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.192 -5.062 -5.066 1.00 0.00 H new ATOM 322 N SER A 25 0.991 -6.360 -4.999 1.00 0.00 N ATOM 323 CA SER A 25 2.372 -6.827 -4.959 1.00 0.00 C ATOM 324 C SER A 25 3.126 -6.417 -6.220 1.00 0.00 C ATOM 325 O SER A 25 2.646 -5.600 -7.007 1.00 0.00 O ATOM 326 CB SER A 25 2.412 -8.348 -4.799 1.00 0.00 C ATOM 327 OG SER A 25 2.046 -8.997 -6.004 1.00 0.00 O ATOM 0 H SER A 25 0.571 -6.365 -5.928 1.00 0.00 H new ATOM 0 HA SER A 25 2.860 -6.364 -4.102 1.00 0.00 H new ATOM 0 HB2 SER A 25 3.414 -8.660 -4.504 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.736 -8.651 -3.999 1.00 0.00 H new ATOM 0 HG SER A 25 2.081 -9.968 -5.876 1.00 0.00 H new ATOM 333 N GLY A 26 4.309 -6.990 -6.403 1.00 0.00 N ATOM 334 CA GLY A 26 5.116 -6.677 -7.567 1.00 0.00 C ATOM 335 C GLY A 26 5.664 -5.265 -7.530 1.00 0.00 C ATOM 336 O GLY A 26 5.569 -4.583 -6.511 1.00 0.00 O ATOM 0 H GLY A 26 4.725 -7.668 -5.764 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.944 -7.383 -7.632 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.515 -6.807 -8.467 1.00 0.00 H new ATOM 340 N ALA A 27 6.238 -4.825 -8.644 1.00 0.00 N ATOM 341 CA ALA A 27 6.802 -3.483 -8.733 1.00 0.00 C ATOM 342 C ALA A 27 5.711 -2.430 -8.912 1.00 0.00 C ATOM 343 O ALA A 27 5.949 -1.239 -8.713 1.00 0.00 O ATOM 344 CB ALA A 27 7.801 -3.408 -9.878 1.00 0.00 C ATOM 0 H ALA A 27 6.325 -5.377 -9.497 1.00 0.00 H new ATOM 0 HA ALA A 27 7.317 -3.273 -7.796 1.00 0.00 H new ATOM 0 HB1 ALA A 27 8.215 -2.401 -9.934 1.00 0.00 H new ATOM 0 HB2 ALA A 27 8.606 -4.122 -9.706 1.00 0.00 H new ATOM 0 HB3 ALA A 27 7.299 -3.646 -10.815 1.00 0.00 H new ATOM 350 N ALA A 28 4.515 -2.872 -9.292 1.00 0.00 N ATOM 351 CA ALA A 28 3.395 -1.961 -9.498 1.00 0.00 C ATOM 352 C ALA A 28 2.805 -1.499 -8.170 1.00 0.00 C ATOM 353 O ALA A 28 2.340 -0.366 -8.048 1.00 0.00 O ATOM 354 CB ALA A 28 2.325 -2.627 -10.350 1.00 0.00 C ATOM 0 H ALA A 28 4.298 -3.854 -9.463 1.00 0.00 H new ATOM 0 HA ALA A 28 3.768 -1.081 -10.022 1.00 0.00 H new ATOM 0 HB1 ALA A 28 1.494 -1.936 -10.496 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.747 -2.898 -11.318 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.966 -3.525 -9.847 1.00 0.00 H new ATOM 360 N TYR A 29 2.822 -2.383 -7.178 1.00 0.00 N ATOM 361 CA TYR A 29 2.283 -2.062 -5.861 1.00 0.00 C ATOM 362 C TYR A 29 3.399 -1.886 -4.836 1.00 0.00 C ATOM 363 O TYR A 29 3.289 -1.073 -3.919 1.00 0.00 O ATOM 364 CB TYR A 29 1.318 -3.158 -5.405 1.00 0.00 C ATOM 365 CG TYR A 29 0.023 -3.184 -6.186 1.00 0.00 C ATOM 366 CD1 TYR A 29 -0.967 -2.237 -5.956 1.00 0.00 C ATOM 367 CD2 TYR A 29 -0.209 -4.154 -7.153 1.00 0.00 C ATOM 368 CE1 TYR A 29 -2.152 -2.256 -6.667 1.00 0.00 C ATOM 369 CE2 TYR A 29 -1.391 -4.180 -7.869 1.00 0.00 C ATOM 370 CZ TYR A 29 -2.359 -3.229 -7.622 1.00 0.00 C ATOM 371 OH TYR A 29 -3.537 -3.250 -8.332 1.00 0.00 O ATOM 0 H TYR A 29 3.202 -3.326 -7.260 1.00 0.00 H new ATOM 0 HA TYR A 29 1.743 -1.119 -5.938 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.810 -4.126 -5.499 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.093 -3.016 -4.348 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.808 -1.473 -5.209 1.00 0.00 H new ATOM 0 HD2 TYR A 29 0.547 -4.900 -7.349 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -2.912 -1.513 -6.476 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -1.556 -4.941 -8.618 1.00 0.00 H new ATOM 0 HH TYR A 29 -3.524 -3.997 -8.966 1.00 0.00 H new ATOM 381 N CYS A 30 4.474 -2.651 -4.997 1.00 0.00 N ATOM 382 CA CYS A 30 5.609 -2.574 -4.084 1.00 0.00 C ATOM 383 C CYS A 30 6.811 -1.918 -4.758 1.00 0.00 C ATOM 384 O CYS A 30 7.958 -2.196 -4.410 1.00 0.00 O ATOM 385 CB CYS A 30 5.991 -3.971 -3.587 1.00 0.00 C ATOM 386 SG CYS A 30 4.630 -4.872 -2.779 1.00 0.00 S ATOM 0 H CYS A 30 4.583 -3.330 -5.750 1.00 0.00 H new ATOM 0 HA CYS A 30 5.312 -1.961 -3.233 1.00 0.00 H new ATOM 0 HB2 CYS A 30 6.351 -4.559 -4.431 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.820 -3.881 -2.885 1.00 0.00 H new ATOM 391 N GLY A 31 6.540 -1.046 -5.724 1.00 0.00 N ATOM 392 CA GLY A 31 7.610 -0.365 -6.430 1.00 0.00 C ATOM 393 C GLY A 31 8.172 0.804 -5.646 1.00 0.00 C ATOM 394 O GLY A 31 7.789 1.032 -4.499 1.00 0.00 O ATOM 0 H GLY A 31 5.599 -0.799 -6.030 1.00 0.00 H new ATOM 0 HA2 GLY A 31 8.410 -1.074 -6.642 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.238 -0.009 -7.390 1.00 0.00 H new ATOM 398 N ALA A 32 9.083 1.546 -6.267 1.00 0.00 N ATOM 399 CA ALA A 32 9.699 2.698 -5.621 1.00 0.00 C ATOM 400 C ALA A 32 8.905 3.970 -5.896 1.00 0.00 C ATOM 401 O ALA A 32 8.838 4.866 -5.055 1.00 0.00 O ATOM 402 CB ALA A 32 11.137 2.859 -6.091 1.00 0.00 C ATOM 0 H ALA A 32 9.411 1.370 -7.217 1.00 0.00 H new ATOM 0 HA ALA A 32 9.697 2.525 -4.545 1.00 0.00 H new ATOM 0 HB1 ALA A 32 11.585 3.723 -5.601 1.00 0.00 H new ATOM 0 HB2 ALA A 32 11.705 1.963 -5.839 1.00 0.00 H new ATOM 0 HB3 ALA A 32 11.153 3.006 -7.171 1.00 0.00 H new ATOM 408 N GLY A 33 8.303 4.041 -7.078 1.00 0.00 N ATOM 409 CA GLY A 33 7.519 5.207 -7.442 1.00 0.00 C ATOM 410 C GLY A 33 6.026 4.958 -7.348 1.00 0.00 C ATOM 411 O GLY A 33 5.231 5.685 -7.943 1.00 0.00 O ATOM 0 H GLY A 33 8.344 3.312 -7.791 1.00 0.00 H new ATOM 0 HA2 GLY A 33 7.787 6.038 -6.790 1.00 0.00 H new ATOM 0 HA3 GLY A 33 7.770 5.506 -8.460 1.00 0.00 H new ATOM 415 N ASN A 34 5.643 3.930 -6.596 1.00 0.00 N ATOM 416 CA ASN A 34 4.235 3.589 -6.426 1.00 0.00 C ATOM 417 C ASN A 34 4.007 2.886 -5.091 1.00 0.00 C ATOM 418 O ASN A 34 3.358 1.841 -5.030 1.00 0.00 O ATOM 419 CB ASN A 34 3.761 2.697 -7.575 1.00 0.00 C ATOM 420 CG ASN A 34 4.126 3.260 -8.935 1.00 0.00 C ATOM 421 OD1 ASN A 34 3.665 4.335 -9.319 1.00 0.00 O ATOM 422 ND2 ASN A 34 4.960 2.534 -9.671 1.00 0.00 N ATOM 0 H ASN A 34 6.288 3.319 -6.095 1.00 0.00 H new ATOM 0 HA ASN A 34 3.657 4.513 -6.434 1.00 0.00 H new ATOM 0 HB2 ASN A 34 4.200 1.705 -7.466 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.680 2.575 -7.514 1.00 0.00 H new ATOM 0 HD21 ASN A 34 5.243 2.862 -10.594 1.00 0.00 H new ATOM 0 HD22 ASN A 34 5.318 1.649 -9.313 1.00 0.00 H new ATOM 429 N CYS A 35 4.547 3.465 -4.024 1.00 0.00 N ATOM 430 CA CYS A 35 4.407 2.894 -2.690 1.00 0.00 C ATOM 431 C CYS A 35 3.846 3.922 -1.712 1.00 0.00 C ATOM 432 O CYS A 35 4.561 4.814 -1.256 1.00 0.00 O ATOM 433 CB CYS A 35 5.761 2.383 -2.191 1.00 0.00 C ATOM 434 SG CYS A 35 5.719 1.664 -0.517 1.00 0.00 S ATOM 0 H CYS A 35 5.086 4.330 -4.057 1.00 0.00 H new ATOM 0 HA CYS A 35 3.708 2.060 -2.749 1.00 0.00 H new ATOM 0 HB2 CYS A 35 6.132 1.631 -2.888 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.474 3.207 -2.202 1.00 0.00 H new ATOM 439 N ARG A 36 2.562 3.790 -1.393 1.00 0.00 N ATOM 440 CA ARG A 36 1.907 4.708 -0.467 1.00 0.00 C ATOM 441 C ARG A 36 2.229 4.345 0.979 1.00 0.00 C ATOM 442 O ARG A 36 2.709 5.178 1.747 1.00 0.00 O ATOM 443 CB ARG A 36 0.393 4.691 -0.680 1.00 0.00 C ATOM 444 CG ARG A 36 -0.261 6.051 -0.503 1.00 0.00 C ATOM 445 CD ARG A 36 -1.772 5.967 -0.650 1.00 0.00 C ATOM 446 NE ARG A 36 -2.365 7.266 -0.958 1.00 0.00 N ATOM 447 CZ ARG A 36 -3.672 7.513 -0.914 1.00 0.00 C ATOM 448 NH1 ARG A 36 -4.525 6.554 -0.578 1.00 0.00 N ATOM 449 NH2 ARG A 36 -4.128 8.724 -1.207 1.00 0.00 N ATOM 0 H ARG A 36 1.955 3.057 -1.761 1.00 0.00 H new ATOM 0 HA ARG A 36 2.284 5.711 -0.666 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.180 4.322 -1.683 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -0.056 3.987 0.021 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -0.012 6.450 0.480 1.00 0.00 H new ATOM 0 HG3 ARG A 36 0.139 6.747 -1.240 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -2.021 5.259 -1.440 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -2.205 5.580 0.273 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.741 8.028 -1.222 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -4.180 5.621 -0.352 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -5.526 6.750 -0.546 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -3.477 9.465 -1.466 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -5.130 8.914 -1.173 1.00 0.00 H new ATOM 463 N CYS A 37 1.959 3.096 1.344 1.00 0.00 N ATOM 464 CA CYS A 37 2.217 2.622 2.698 1.00 0.00 C ATOM 465 C CYS A 37 2.810 1.217 2.680 1.00 0.00 C ATOM 466 O CYS A 37 2.849 0.562 1.638 1.00 0.00 O ATOM 467 CB CYS A 37 0.925 2.630 3.518 1.00 0.00 C ATOM 468 SG CYS A 37 0.621 4.187 4.414 1.00 0.00 S ATOM 0 H CYS A 37 1.561 2.394 0.720 1.00 0.00 H new ATOM 0 HA CYS A 37 2.938 3.296 3.160 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.084 2.436 2.852 1.00 0.00 H new ATOM 0 HB3 CYS A 37 0.958 1.811 4.236 1.00 0.00 H new ATOM 473 N GLN A 38 3.271 0.759 3.840 1.00 0.00 N ATOM 474 CA GLN A 38 3.863 -0.569 3.958 1.00 0.00 C ATOM 475 C GLN A 38 5.130 -0.674 3.116 1.00 0.00 C ATOM 476 O GLN A 38 5.317 -1.637 2.372 1.00 0.00 O ATOM 477 CB GLN A 38 2.855 -1.640 3.530 1.00 0.00 C ATOM 478 CG GLN A 38 2.865 -2.873 4.419 1.00 0.00 C ATOM 479 CD GLN A 38 1.599 -3.011 5.241 1.00 0.00 C ATOM 480 OE1 GLN A 38 1.591 -2.735 6.441 1.00 0.00 O ATOM 481 NE2 GLN A 38 0.519 -3.439 4.598 1.00 0.00 N ATOM 0 H GLN A 38 3.246 1.288 4.712 1.00 0.00 H new ATOM 0 HA GLN A 38 4.130 -0.732 5.002 1.00 0.00 H new ATOM 0 HB2 GLN A 38 1.854 -1.208 3.533 1.00 0.00 H new ATOM 0 HB3 GLN A 38 3.069 -1.940 2.504 1.00 0.00 H new ATOM 0 HG2 GLN A 38 2.990 -3.761 3.800 1.00 0.00 H new ATOM 0 HG3 GLN A 38 3.724 -2.827 5.088 1.00 0.00 H new ATOM 0 HE21 GLN A 38 0.571 -3.656 3.603 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -0.362 -3.550 5.099 1.00 0.00 H new ATOM 490 N CYS A 39 5.997 0.325 3.238 1.00 0.00 N ATOM 491 CA CYS A 39 7.248 0.347 2.489 1.00 0.00 C ATOM 492 C CYS A 39 8.418 -0.094 3.365 1.00 0.00 C ATOM 493 O CYS A 39 9.566 0.274 3.114 1.00 0.00 O ATOM 494 CB CYS A 39 7.506 1.750 1.933 1.00 0.00 C ATOM 495 SG CYS A 39 7.642 1.815 0.118 1.00 0.00 S ATOM 0 H CYS A 39 5.857 1.130 3.848 1.00 0.00 H new ATOM 0 HA CYS A 39 7.160 -0.354 1.659 1.00 0.00 H new ATOM 0 HB2 CYS A 39 6.698 2.409 2.250 1.00 0.00 H new ATOM 0 HB3 CYS A 39 8.426 2.139 2.370 1.00 0.00 H new