USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=8 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 Set 1.1: A 2 THR OG1 : rot -55:sc= 0.621 USER MOD Set 1.2: A 5 SER OG : rot 132:sc= 1.19 USER MOD Single : A 12 ASN : amide:sc= -0.414 K(o=-0.41,f=-1.3) USER MOD Single : A 18 SER OG : rot 170:sc= -0.0314 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 70:sc= 0.0633 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 ASN : amide:sc= -1.26 K(o=-1.3,f=-2.3!) USER MOD Single : A 38 GLN :FLIP amide:sc= -0.379! F(o=-1.3,f=-0.38!) USER MOD ----------------------------------------------------------------- ATOM 15 N THR A 2 -8.578 2.591 0.048 1.00 0.00 N ATOM 16 CA THR A 2 -8.304 3.478 1.173 1.00 0.00 C ATOM 17 C THR A 2 -7.256 2.872 2.102 1.00 0.00 C ATOM 18 O THR A 2 -7.397 2.911 3.324 1.00 0.00 O ATOM 19 CB THR A 2 -9.589 3.765 1.947 1.00 0.00 C ATOM 20 OG1 THR A 2 -9.310 4.471 3.142 1.00 0.00 O ATOM 21 CG2 THR A 2 -10.345 2.513 2.318 1.00 0.00 C ATOM 0 HA THR A 2 -7.911 4.415 0.778 1.00 0.00 H new ATOM 0 HB THR A 2 -10.207 4.362 1.276 1.00 0.00 H new ATOM 0 HG1 THR A 2 -8.648 3.975 3.668 1.00 0.00 H new ATOM 0 HG21 THR A 2 -11.248 2.782 2.866 1.00 0.00 H new ATOM 0 HG22 THR A 2 -10.618 1.971 1.413 1.00 0.00 H new ATOM 0 HG23 THR A 2 -9.716 1.880 2.944 1.00 0.00 H new ATOM 29 N CYS A 3 -6.205 2.311 1.513 1.00 0.00 N ATOM 30 CA CYS A 3 -5.133 1.696 2.289 1.00 0.00 C ATOM 31 C CYS A 3 -4.386 2.740 3.115 1.00 0.00 C ATOM 32 O CYS A 3 -3.794 2.421 4.146 1.00 0.00 O ATOM 33 CB CYS A 3 -4.156 0.963 1.365 1.00 0.00 C ATOM 34 SG CYS A 3 -3.612 1.936 -0.077 1.00 0.00 S ATOM 0 H CYS A 3 -6.072 2.269 0.503 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.584 0.976 2.972 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.279 0.670 1.942 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -4.627 0.045 1.012 1.00 0.00 H new ATOM 39 N ALA A 4 -4.416 3.987 2.658 1.00 0.00 N ATOM 40 CA ALA A 4 -3.739 5.072 3.357 1.00 0.00 C ATOM 41 C ALA A 4 -4.432 5.401 4.675 1.00 0.00 C ATOM 42 O ALA A 4 -3.782 5.752 5.660 1.00 0.00 O ATOM 43 CB ALA A 4 -3.673 6.308 2.472 1.00 0.00 C ATOM 0 H ALA A 4 -4.902 4.271 1.807 1.00 0.00 H new ATOM 0 HA ALA A 4 -2.725 4.744 3.585 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -3.165 7.111 3.006 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -3.123 6.074 1.560 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -4.683 6.626 2.215 1.00 0.00 H new ATOM 49 N SER A 5 -5.755 5.290 4.683 1.00 0.00 N ATOM 50 CA SER A 5 -6.542 5.582 5.876 1.00 0.00 C ATOM 51 C SER A 5 -6.232 4.607 7.011 1.00 0.00 C ATOM 52 O SER A 5 -6.577 4.862 8.165 1.00 0.00 O ATOM 53 CB SER A 5 -8.035 5.535 5.548 1.00 0.00 C ATOM 54 OG SER A 5 -8.345 6.382 4.455 1.00 0.00 O ATOM 0 H SER A 5 -6.307 4.999 3.876 1.00 0.00 H new ATOM 0 HA SER A 5 -6.272 6.584 6.210 1.00 0.00 H new ATOM 0 HB2 SER A 5 -8.327 4.511 5.313 1.00 0.00 H new ATOM 0 HB3 SER A 5 -8.612 5.838 6.422 1.00 0.00 H new ATOM 0 HG SER A 5 -8.903 5.896 3.812 1.00 0.00 H new ATOM 60 N ARG A 6 -5.589 3.488 6.684 1.00 0.00 N ATOM 61 CA ARG A 6 -5.252 2.487 7.691 1.00 0.00 C ATOM 62 C ARG A 6 -3.752 2.204 7.714 1.00 0.00 C ATOM 63 O ARG A 6 -3.331 1.062 7.902 1.00 0.00 O ATOM 64 CB ARG A 6 -6.024 1.192 7.430 1.00 0.00 C ATOM 65 CG ARG A 6 -7.423 1.189 8.023 1.00 0.00 C ATOM 66 CD ARG A 6 -7.411 0.749 9.478 1.00 0.00 C ATOM 67 NE ARG A 6 -6.867 -0.597 9.639 1.00 0.00 N ATOM 68 CZ ARG A 6 -6.855 -1.258 10.795 1.00 0.00 C ATOM 69 NH1 ARG A 6 -7.353 -0.701 11.891 1.00 0.00 N ATOM 70 NH2 ARG A 6 -6.343 -2.480 10.853 1.00 0.00 N ATOM 0 H ARG A 6 -5.293 3.253 5.736 1.00 0.00 H new ATOM 0 HA ARG A 6 -5.537 2.885 8.665 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.094 1.031 6.354 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.462 0.354 7.842 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -7.853 2.188 7.947 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -8.063 0.522 7.445 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -6.819 1.452 10.064 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -8.426 0.779 9.874 1.00 0.00 H new ATOM 0 HE ARG A 6 -6.473 -1.057 8.818 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -7.748 0.239 11.851 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -7.341 -1.212 12.774 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -5.959 -2.912 10.013 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -6.333 -2.987 11.738 1.00 0.00 H new ATOM 84 N CYS A 7 -2.951 3.247 7.529 1.00 0.00 N ATOM 85 CA CYS A 7 -1.499 3.103 7.537 1.00 0.00 C ATOM 86 C CYS A 7 -0.983 2.896 8.960 1.00 0.00 C ATOM 87 O CYS A 7 -1.670 3.220 9.928 1.00 0.00 O ATOM 88 CB CYS A 7 -0.836 4.337 6.921 1.00 0.00 C ATOM 89 SG CYS A 7 -0.649 4.258 5.111 1.00 0.00 S ATOM 0 H CYS A 7 -3.281 4.199 7.372 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.244 2.227 6.941 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.425 5.218 7.176 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.148 4.470 7.371 1.00 0.00 H new ATOM 94 N PRO A 8 0.238 2.348 9.108 1.00 0.00 N ATOM 95 CA PRO A 8 1.085 1.949 7.988 1.00 0.00 C ATOM 96 C PRO A 8 0.843 0.506 7.549 1.00 0.00 C ATOM 97 O PRO A 8 1.566 -0.022 6.703 1.00 0.00 O ATOM 98 CB PRO A 8 2.483 2.100 8.575 1.00 0.00 C ATOM 99 CG PRO A 8 2.323 1.756 10.021 1.00 0.00 C ATOM 100 CD PRO A 8 0.894 2.078 10.398 1.00 0.00 C ATOM 0 HA PRO A 8 0.900 2.542 7.092 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.193 1.434 8.085 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.859 3.115 8.448 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.539 0.701 10.192 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.021 2.327 10.633 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.422 1.246 10.920 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.841 2.941 11.061 1.00 0.00 H new ATOM 108 N ARG A 9 -0.172 -0.131 8.127 1.00 0.00 N ATOM 109 CA ARG A 9 -0.497 -1.513 7.791 1.00 0.00 C ATOM 110 C ARG A 9 -1.998 -1.685 7.567 1.00 0.00 C ATOM 111 O ARG A 9 -2.710 -2.191 8.435 1.00 0.00 O ATOM 112 CB ARG A 9 -0.024 -2.454 8.901 1.00 0.00 C ATOM 113 CG ARG A 9 -0.412 -1.992 10.297 1.00 0.00 C ATOM 114 CD ARG A 9 -1.141 -3.082 11.067 1.00 0.00 C ATOM 115 NE ARG A 9 -2.016 -2.531 12.098 1.00 0.00 N ATOM 116 CZ ARG A 9 -2.510 -3.242 13.109 1.00 0.00 C ATOM 117 NH1 ARG A 9 -2.217 -4.531 13.227 1.00 0.00 N ATOM 118 NH2 ARG A 9 -3.297 -2.662 14.005 1.00 0.00 N ATOM 0 H ARG A 9 -0.782 0.287 8.829 1.00 0.00 H new ATOM 0 HA ARG A 9 0.019 -1.765 6.865 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.440 -3.446 8.727 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.060 -2.550 8.847 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.483 -1.696 10.844 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.048 -1.110 10.225 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -1.730 -3.683 10.374 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.413 -3.749 11.528 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.263 -1.543 12.040 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.611 -4.981 12.541 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.598 -5.072 14.004 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -3.524 -1.671 13.919 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -3.676 -3.207 14.780 1.00 0.00 H new ATOM 132 N PRO A 10 -2.500 -1.262 6.394 1.00 0.00 N ATOM 133 CA PRO A 10 -3.920 -1.369 6.060 1.00 0.00 C ATOM 134 C PRO A 10 -4.312 -2.772 5.607 1.00 0.00 C ATOM 135 O PRO A 10 -5.446 -3.206 5.811 1.00 0.00 O ATOM 136 CB PRO A 10 -4.076 -0.375 4.911 1.00 0.00 C ATOM 137 CG PRO A 10 -2.749 -0.377 4.232 1.00 0.00 C ATOM 138 CD PRO A 10 -1.722 -0.642 5.303 1.00 0.00 C ATOM 0 HA PRO A 10 -4.560 -1.164 6.918 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -4.871 -0.678 4.229 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -4.332 0.619 5.278 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -2.710 -1.144 3.459 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -2.562 0.579 3.743 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -0.935 -1.306 4.946 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -1.239 0.279 5.630 1.00 0.00 H new ATOM 146 N CYS A 11 -3.368 -3.477 4.990 1.00 0.00 N ATOM 147 CA CYS A 11 -3.620 -4.830 4.507 1.00 0.00 C ATOM 148 C CYS A 11 -2.763 -5.847 5.254 1.00 0.00 C ATOM 149 O CYS A 11 -1.922 -5.482 6.075 1.00 0.00 O ATOM 150 CB CYS A 11 -3.340 -4.916 3.005 1.00 0.00 C ATOM 151 SG CYS A 11 -4.491 -3.947 1.978 1.00 0.00 S ATOM 0 H CYS A 11 -2.424 -3.134 4.813 1.00 0.00 H new ATOM 0 HA CYS A 11 -4.669 -5.064 4.691 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.323 -4.572 2.815 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -3.386 -5.961 2.697 1.00 0.00 H new ATOM 156 N ASN A 12 -2.983 -7.125 4.961 1.00 0.00 N ATOM 157 CA ASN A 12 -2.233 -8.198 5.603 1.00 0.00 C ATOM 158 C ASN A 12 -0.750 -8.108 5.258 1.00 0.00 C ATOM 159 O ASN A 12 -0.297 -7.126 4.670 1.00 0.00 O ATOM 160 CB ASN A 12 -2.785 -9.560 5.179 1.00 0.00 C ATOM 161 CG ASN A 12 -2.819 -10.553 6.324 1.00 0.00 C ATOM 162 OD1 ASN A 12 -3.095 -10.191 7.467 1.00 0.00 O ATOM 163 ND2 ASN A 12 -2.538 -11.815 6.020 1.00 0.00 N ATOM 0 H ASN A 12 -3.675 -7.442 4.282 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.344 -8.089 6.682 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.792 -9.433 4.782 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.173 -9.962 4.372 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -2.546 -12.529 6.748 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -2.315 -12.070 5.058 1.00 0.00 H new ATOM 170 N ALA A 13 0.001 -9.140 5.627 1.00 0.00 N ATOM 171 CA ALA A 13 1.433 -9.179 5.356 1.00 0.00 C ATOM 172 C ALA A 13 1.707 -9.594 3.915 1.00 0.00 C ATOM 173 O ALA A 13 1.122 -10.554 3.412 1.00 0.00 O ATOM 174 CB ALA A 13 2.127 -10.128 6.322 1.00 0.00 C ATOM 0 H ALA A 13 -0.358 -9.961 6.115 1.00 0.00 H new ATOM 0 HA ALA A 13 1.833 -8.175 5.500 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.196 -10.147 6.108 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.968 -9.787 7.345 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.716 -11.131 6.206 1.00 0.00 H new ATOM 180 N GLY A 14 2.598 -8.862 3.254 1.00 0.00 N ATOM 181 CA GLY A 14 2.933 -9.168 1.876 1.00 0.00 C ATOM 182 C GLY A 14 2.366 -8.152 0.903 1.00 0.00 C ATOM 183 O GLY A 14 2.908 -7.955 -0.184 1.00 0.00 O ATOM 0 H GLY A 14 3.094 -8.063 3.648 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.017 -9.204 1.768 1.00 0.00 H new ATOM 0 HA3 GLY A 14 2.554 -10.159 1.624 1.00 0.00 H new ATOM 187 N LEU A 15 1.272 -7.505 1.295 1.00 0.00 N ATOM 188 CA LEU A 15 0.632 -6.504 0.449 1.00 0.00 C ATOM 189 C LEU A 15 1.223 -5.121 0.703 1.00 0.00 C ATOM 190 O LEU A 15 1.914 -4.904 1.698 1.00 0.00 O ATOM 191 CB LEU A 15 -0.877 -6.481 0.702 1.00 0.00 C ATOM 192 CG LEU A 15 -1.673 -7.560 -0.038 1.00 0.00 C ATOM 193 CD1 LEU A 15 -2.198 -8.603 0.936 1.00 0.00 C ATOM 194 CD2 LEU A 15 -2.820 -6.937 -0.821 1.00 0.00 C ATOM 0 H LEU A 15 0.811 -7.656 2.192 1.00 0.00 H new ATOM 0 HA LEU A 15 0.814 -6.773 -0.592 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.053 -6.591 1.772 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.264 -5.503 0.414 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.004 -8.054 -0.742 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.761 -9.360 0.390 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.361 -9.074 1.451 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.850 -8.123 1.666 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -3.374 -7.720 -1.340 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.487 -6.414 -0.135 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -2.422 -6.230 -1.549 1.00 0.00 H new ATOM 206 N CYS A 16 0.950 -4.188 -0.205 1.00 0.00 N ATOM 207 CA CYS A 16 1.458 -2.827 -0.077 1.00 0.00 C ATOM 208 C CYS A 16 0.431 -1.809 -0.564 1.00 0.00 C ATOM 209 O CYS A 16 -0.366 -2.095 -1.458 1.00 0.00 O ATOM 210 CB CYS A 16 2.759 -2.672 -0.867 1.00 0.00 C ATOM 211 SG CYS A 16 4.175 -3.571 -0.154 1.00 0.00 S ATOM 0 H CYS A 16 0.381 -4.350 -1.036 1.00 0.00 H new ATOM 0 HA CYS A 16 1.654 -2.639 0.979 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.596 -3.022 -1.886 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.009 -1.613 -0.930 1.00 0.00 H new ATOM 216 N CYS A 17 0.459 -0.620 0.029 1.00 0.00 N ATOM 217 CA CYS A 17 -0.465 0.446 -0.344 1.00 0.00 C ATOM 218 C CYS A 17 0.132 1.308 -1.452 1.00 0.00 C ATOM 219 O CYS A 17 1.077 2.061 -1.223 1.00 0.00 O ATOM 220 CB CYS A 17 -0.794 1.310 0.877 1.00 0.00 C ATOM 221 SG CYS A 17 -1.851 2.752 0.517 1.00 0.00 S ATOM 0 H CYS A 17 1.113 -0.370 0.771 1.00 0.00 H new ATOM 0 HA CYS A 17 -1.385 -0.007 -0.715 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.289 0.689 1.623 1.00 0.00 H new ATOM 0 HB3 CYS A 17 0.138 1.660 1.321 1.00 0.00 H new ATOM 226 N SER A 18 -0.422 1.188 -2.654 1.00 0.00 N ATOM 227 CA SER A 18 0.062 1.954 -3.797 1.00 0.00 C ATOM 228 C SER A 18 -0.369 3.414 -3.702 1.00 0.00 C ATOM 229 O SER A 18 -1.493 3.716 -3.298 1.00 0.00 O ATOM 230 CB SER A 18 -0.450 1.342 -5.102 1.00 0.00 C ATOM 231 OG SER A 18 -1.817 1.653 -5.309 1.00 0.00 O ATOM 0 H SER A 18 -1.205 0.569 -2.862 1.00 0.00 H new ATOM 0 HA SER A 18 1.151 1.917 -3.789 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.142 1.714 -5.939 1.00 0.00 H new ATOM 0 HB3 SER A 18 -0.320 0.260 -5.076 1.00 0.00 H new ATOM 0 HG SER A 18 -2.078 1.392 -6.217 1.00 0.00 H new ATOM 237 N ILE A 19 0.540 4.314 -4.075 1.00 0.00 N ATOM 238 CA ILE A 19 0.276 5.749 -4.034 1.00 0.00 C ATOM 239 C ILE A 19 -1.075 6.096 -4.651 1.00 0.00 C ATOM 240 O ILE A 19 -1.753 7.021 -4.204 1.00 0.00 O ATOM 241 CB ILE A 19 1.378 6.541 -4.764 1.00 0.00 C ATOM 242 CG1 ILE A 19 1.510 6.063 -6.212 1.00 0.00 C ATOM 243 CG2 ILE A 19 2.704 6.402 -4.030 1.00 0.00 C ATOM 244 CD1 ILE A 19 0.891 7.009 -7.218 1.00 0.00 C ATOM 0 H ILE A 19 1.472 4.071 -4.411 1.00 0.00 H new ATOM 0 HA ILE A 19 0.264 6.030 -2.981 1.00 0.00 H new ATOM 0 HB ILE A 19 1.100 7.595 -4.775 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.566 5.933 -6.449 1.00 0.00 H new ATOM 0 HG13 ILE A 19 1.039 5.084 -6.308 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.473 6.967 -4.557 1.00 0.00 H new ATOM 0 HG22 ILE A 19 2.601 6.789 -3.016 1.00 0.00 H new ATOM 0 HG23 ILE A 19 2.989 5.351 -3.990 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.021 6.608 -8.223 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -0.173 7.120 -7.007 1.00 0.00 H new ATOM 0 HD13 ILE A 19 1.378 7.982 -7.150 1.00 0.00 H new ATOM 256 N TYR A 20 -1.462 5.350 -5.679 1.00 0.00 N ATOM 257 CA TYR A 20 -2.734 5.582 -6.352 1.00 0.00 C ATOM 258 C TYR A 20 -3.904 5.434 -5.381 1.00 0.00 C ATOM 259 O TYR A 20 -5.005 5.918 -5.644 1.00 0.00 O ATOM 260 CB TYR A 20 -2.901 4.610 -7.522 1.00 0.00 C ATOM 261 CG TYR A 20 -2.445 5.175 -8.848 1.00 0.00 C ATOM 262 CD1 TYR A 20 -3.042 6.309 -9.383 1.00 0.00 C ATOM 263 CD2 TYR A 20 -1.417 4.575 -9.564 1.00 0.00 C ATOM 264 CE1 TYR A 20 -2.628 6.829 -10.595 1.00 0.00 C ATOM 265 CE2 TYR A 20 -0.996 5.089 -10.775 1.00 0.00 C ATOM 266 CZ TYR A 20 -1.605 6.216 -11.287 1.00 0.00 C ATOM 267 OH TYR A 20 -1.189 6.730 -12.493 1.00 0.00 O ATOM 0 H TYR A 20 -0.914 4.581 -6.064 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.731 6.603 -6.733 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.338 3.701 -7.311 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.950 4.325 -7.600 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.843 6.793 -8.843 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.939 3.692 -9.167 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.103 7.711 -10.998 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.194 4.611 -11.318 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.459 6.181 -12.848 1.00 0.00 H new ATOM 277 N GLY A 21 -3.661 4.758 -4.262 1.00 0.00 N ATOM 278 CA GLY A 21 -4.705 4.555 -3.275 1.00 0.00 C ATOM 279 C GLY A 21 -5.304 3.168 -3.359 1.00 0.00 C ATOM 280 O GLY A 21 -6.518 2.999 -3.247 1.00 0.00 O ATOM 0 H GLY A 21 -2.759 4.347 -4.022 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -4.296 4.713 -2.277 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -5.490 5.298 -3.419 1.00 0.00 H new ATOM 284 N TYR A 22 -4.449 2.171 -3.562 1.00 0.00 N ATOM 285 CA TYR A 22 -4.901 0.789 -3.667 1.00 0.00 C ATOM 286 C TYR A 22 -3.980 -0.148 -2.893 1.00 0.00 C ATOM 287 O TYR A 22 -2.943 0.268 -2.379 1.00 0.00 O ATOM 288 CB TYR A 22 -4.965 0.362 -5.134 1.00 0.00 C ATOM 289 CG TYR A 22 -6.293 0.655 -5.795 1.00 0.00 C ATOM 290 CD1 TYR A 22 -6.686 1.961 -6.059 1.00 0.00 C ATOM 291 CD2 TYR A 22 -7.153 -0.375 -6.156 1.00 0.00 C ATOM 292 CE1 TYR A 22 -7.900 2.232 -6.662 1.00 0.00 C ATOM 293 CE2 TYR A 22 -8.367 -0.112 -6.760 1.00 0.00 C ATOM 294 CZ TYR A 22 -8.736 1.193 -7.011 1.00 0.00 C ATOM 295 OH TYR A 22 -9.945 1.459 -7.612 1.00 0.00 O ATOM 0 H TYR A 22 -3.441 2.294 -3.657 1.00 0.00 H new ATOM 0 HA TYR A 22 -5.899 0.727 -3.233 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.174 0.870 -5.686 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.764 -0.707 -5.201 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -6.033 2.778 -5.789 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -6.867 -1.398 -5.961 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -8.192 3.253 -6.859 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -9.024 -0.924 -7.034 1.00 0.00 H new ATOM 0 HH TYR A 22 -10.412 0.617 -7.794 1.00 0.00 H new ATOM 305 N CYS A 23 -4.367 -1.417 -2.817 1.00 0.00 N ATOM 306 CA CYS A 23 -3.577 -2.417 -2.108 1.00 0.00 C ATOM 307 C CYS A 23 -3.258 -3.600 -3.016 1.00 0.00 C ATOM 308 O CYS A 23 -4.149 -4.170 -3.646 1.00 0.00 O ATOM 309 CB CYS A 23 -4.326 -2.899 -0.864 1.00 0.00 C ATOM 310 SG CYS A 23 -3.283 -3.038 0.624 1.00 0.00 S ATOM 0 H CYS A 23 -5.223 -1.777 -3.238 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.639 -1.955 -1.802 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -5.146 -2.211 -0.657 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -4.771 -3.871 -1.075 1.00 0.00 H new ATOM 315 N GLY A 24 -1.982 -3.964 -3.079 1.00 0.00 N ATOM 316 CA GLY A 24 -1.568 -5.077 -3.912 1.00 0.00 C ATOM 317 C GLY A 24 -0.195 -5.599 -3.541 1.00 0.00 C ATOM 318 O GLY A 24 0.178 -5.603 -2.369 1.00 0.00 O ATOM 0 H GLY A 24 -1.227 -3.508 -2.568 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.296 -5.883 -3.824 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.564 -4.764 -4.956 1.00 0.00 H new ATOM 322 N SER A 25 0.559 -6.040 -4.542 1.00 0.00 N ATOM 323 CA SER A 25 1.899 -6.567 -4.313 1.00 0.00 C ATOM 324 C SER A 25 2.843 -6.164 -5.441 1.00 0.00 C ATOM 325 O SER A 25 2.481 -5.377 -6.316 1.00 0.00 O ATOM 326 CB SER A 25 1.857 -8.090 -4.188 1.00 0.00 C ATOM 327 OG SER A 25 2.914 -8.566 -3.373 1.00 0.00 O ATOM 0 H SER A 25 0.265 -6.043 -5.519 1.00 0.00 H new ATOM 0 HA SER A 25 2.274 -6.143 -3.381 1.00 0.00 H new ATOM 0 HB2 SER A 25 0.901 -8.397 -3.764 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.926 -8.541 -5.178 1.00 0.00 H new ATOM 0 HG SER A 25 2.751 -8.308 -2.442 1.00 0.00 H new ATOM 333 N GLY A 26 4.056 -6.708 -5.414 1.00 0.00 N ATOM 334 CA GLY A 26 5.033 -6.394 -6.439 1.00 0.00 C ATOM 335 C GLY A 26 5.341 -4.911 -6.511 1.00 0.00 C ATOM 336 O GLY A 26 5.053 -4.164 -5.576 1.00 0.00 O ATOM 0 H GLY A 26 4.379 -7.361 -4.700 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.953 -6.944 -6.240 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.662 -6.732 -7.406 1.00 0.00 H new ATOM 340 N ALA A 27 5.928 -4.485 -7.624 1.00 0.00 N ATOM 341 CA ALA A 27 6.275 -3.082 -7.816 1.00 0.00 C ATOM 342 C ALA A 27 5.044 -2.250 -8.161 1.00 0.00 C ATOM 343 O ALA A 27 5.004 -1.047 -7.902 1.00 0.00 O ATOM 344 CB ALA A 27 7.328 -2.946 -8.905 1.00 0.00 C ATOM 0 H ALA A 27 6.173 -5.091 -8.407 1.00 0.00 H new ATOM 0 HA ALA A 27 6.683 -2.703 -6.879 1.00 0.00 H new ATOM 0 HB1 ALA A 27 7.579 -1.894 -9.039 1.00 0.00 H new ATOM 0 HB2 ALA A 27 8.222 -3.498 -8.617 1.00 0.00 H new ATOM 0 HB3 ALA A 27 6.938 -3.348 -9.840 1.00 0.00 H new ATOM 350 N ALA A 28 4.042 -2.896 -8.749 1.00 0.00 N ATOM 351 CA ALA A 28 2.811 -2.214 -9.132 1.00 0.00 C ATOM 352 C ALA A 28 2.121 -1.593 -7.922 1.00 0.00 C ATOM 353 O ALA A 28 1.475 -0.551 -8.033 1.00 0.00 O ATOM 354 CB ALA A 28 1.872 -3.180 -9.838 1.00 0.00 C ATOM 0 H ALA A 28 4.059 -3.891 -8.971 1.00 0.00 H new ATOM 0 HA ALA A 28 3.073 -1.408 -9.818 1.00 0.00 H new ATOM 0 HB1 ALA A 28 0.957 -2.658 -10.119 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.357 -3.570 -10.733 1.00 0.00 H new ATOM 0 HB3 ALA A 28 1.629 -4.005 -9.169 1.00 0.00 H new ATOM 360 N TYR A 29 2.257 -2.238 -6.768 1.00 0.00 N ATOM 361 CA TYR A 29 1.640 -1.744 -5.541 1.00 0.00 C ATOM 362 C TYR A 29 2.660 -1.625 -4.408 1.00 0.00 C ATOM 363 O TYR A 29 2.300 -1.319 -3.271 1.00 0.00 O ATOM 364 CB TYR A 29 0.499 -2.669 -5.116 1.00 0.00 C ATOM 365 CG TYR A 29 -0.586 -2.808 -6.159 1.00 0.00 C ATOM 366 CD1 TYR A 29 -0.508 -3.785 -7.144 1.00 0.00 C ATOM 367 CD2 TYR A 29 -1.689 -1.964 -6.159 1.00 0.00 C ATOM 368 CE1 TYR A 29 -1.497 -3.915 -8.100 1.00 0.00 C ATOM 369 CE2 TYR A 29 -2.683 -2.088 -7.111 1.00 0.00 C ATOM 370 CZ TYR A 29 -2.582 -3.065 -8.079 1.00 0.00 C ATOM 371 OH TYR A 29 -3.570 -3.191 -9.029 1.00 0.00 O ATOM 0 H TYR A 29 2.788 -3.102 -6.656 1.00 0.00 H new ATOM 0 HA TYR A 29 1.245 -0.749 -5.746 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.906 -3.655 -4.893 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.059 -2.290 -4.194 1.00 0.00 H new ATOM 0 HD1 TYR A 29 0.340 -4.454 -7.163 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.771 -1.198 -5.402 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -1.420 -4.679 -8.860 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -3.534 -1.423 -7.097 1.00 0.00 H new ATOM 0 HH TYR A 29 -4.263 -2.516 -8.872 1.00 0.00 H new ATOM 381 N CYS A 30 3.932 -1.864 -4.719 1.00 0.00 N ATOM 382 CA CYS A 30 4.990 -1.778 -3.720 1.00 0.00 C ATOM 383 C CYS A 30 6.314 -1.377 -4.362 1.00 0.00 C ATOM 384 O CYS A 30 7.385 -1.762 -3.894 1.00 0.00 O ATOM 385 CB CYS A 30 5.146 -3.115 -2.993 1.00 0.00 C ATOM 386 SG CYS A 30 5.751 -2.965 -1.281 1.00 0.00 S ATOM 0 H CYS A 30 4.253 -2.118 -5.653 1.00 0.00 H new ATOM 0 HA CYS A 30 4.710 -1.011 -2.998 1.00 0.00 H new ATOM 0 HB2 CYS A 30 4.183 -3.625 -2.983 1.00 0.00 H new ATOM 0 HB3 CYS A 30 5.835 -3.745 -3.556 1.00 0.00 H new ATOM 391 N GLY A 31 6.232 -0.600 -5.438 1.00 0.00 N ATOM 392 CA GLY A 31 7.431 -0.159 -6.127 1.00 0.00 C ATOM 393 C GLY A 31 8.057 1.061 -5.481 1.00 0.00 C ATOM 394 O GLY A 31 7.644 1.479 -4.399 1.00 0.00 O ATOM 0 H GLY A 31 5.357 -0.268 -5.845 1.00 0.00 H new ATOM 0 HA2 GLY A 31 8.157 -0.971 -6.141 1.00 0.00 H new ATOM 0 HA3 GLY A 31 7.187 0.068 -7.165 1.00 0.00 H new ATOM 398 N ALA A 32 9.056 1.633 -6.145 1.00 0.00 N ATOM 399 CA ALA A 32 9.741 2.812 -5.629 1.00 0.00 C ATOM 400 C ALA A 32 8.901 4.068 -5.834 1.00 0.00 C ATOM 401 O ALA A 32 8.952 4.998 -5.029 1.00 0.00 O ATOM 402 CB ALA A 32 11.099 2.968 -6.296 1.00 0.00 C ATOM 0 H ALA A 32 9.409 1.299 -7.042 1.00 0.00 H new ATOM 0 HA ALA A 32 9.889 2.676 -4.558 1.00 0.00 H new ATOM 0 HB1 ALA A 32 11.599 3.852 -5.901 1.00 0.00 H new ATOM 0 HB2 ALA A 32 11.707 2.086 -6.094 1.00 0.00 H new ATOM 0 HB3 ALA A 32 10.965 3.077 -7.372 1.00 0.00 H new ATOM 408 N GLY A 33 8.128 4.088 -6.915 1.00 0.00 N ATOM 409 CA GLY A 33 7.287 5.236 -7.204 1.00 0.00 C ATOM 410 C GLY A 33 5.809 4.892 -7.208 1.00 0.00 C ATOM 411 O GLY A 33 4.991 5.654 -7.722 1.00 0.00 O ATOM 0 H GLY A 33 8.069 3.331 -7.596 1.00 0.00 H new ATOM 0 HA2 GLY A 33 7.473 6.013 -6.463 1.00 0.00 H new ATOM 0 HA3 GLY A 33 7.563 5.648 -8.175 1.00 0.00 H new ATOM 415 N ASN A 34 5.465 3.743 -6.632 1.00 0.00 N ATOM 416 CA ASN A 34 4.077 3.303 -6.572 1.00 0.00 C ATOM 417 C ASN A 34 3.781 2.629 -5.236 1.00 0.00 C ATOM 418 O ASN A 34 2.988 1.690 -5.166 1.00 0.00 O ATOM 419 CB ASN A 34 3.774 2.338 -7.719 1.00 0.00 C ATOM 420 CG ASN A 34 4.021 2.959 -9.080 1.00 0.00 C ATOM 421 OD1 ASN A 34 3.785 4.149 -9.284 1.00 0.00 O ATOM 422 ND2 ASN A 34 4.500 2.152 -10.020 1.00 0.00 N ATOM 0 H ASN A 34 6.130 3.101 -6.201 1.00 0.00 H new ATOM 0 HA ASN A 34 3.439 4.181 -6.668 1.00 0.00 H new ATOM 0 HB2 ASN A 34 4.392 1.446 -7.612 1.00 0.00 H new ATOM 0 HB3 ASN A 34 2.735 2.015 -7.653 1.00 0.00 H new ATOM 0 HD21 ASN A 34 4.687 2.513 -10.955 1.00 0.00 H new ATOM 0 HD22 ASN A 34 4.681 1.171 -9.806 1.00 0.00 H new ATOM 429 N CYS A 35 4.428 3.110 -4.180 1.00 0.00 N ATOM 430 CA CYS A 35 4.237 2.549 -2.848 1.00 0.00 C ATOM 431 C CYS A 35 4.099 3.649 -1.801 1.00 0.00 C ATOM 432 O CYS A 35 5.086 4.273 -1.410 1.00 0.00 O ATOM 433 CB CYS A 35 5.409 1.634 -2.488 1.00 0.00 C ATOM 434 SG CYS A 35 5.256 0.828 -0.860 1.00 0.00 S ATOM 0 H CYS A 35 5.089 3.886 -4.221 1.00 0.00 H new ATOM 0 HA CYS A 35 3.315 1.968 -2.857 1.00 0.00 H new ATOM 0 HB2 CYS A 35 5.503 0.865 -3.254 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.330 2.217 -2.507 1.00 0.00 H new ATOM 439 N ARG A 36 2.872 3.879 -1.346 1.00 0.00 N ATOM 440 CA ARG A 36 2.612 4.901 -0.338 1.00 0.00 C ATOM 441 C ARG A 36 2.957 4.385 1.055 1.00 0.00 C ATOM 442 O ARG A 36 3.706 5.022 1.796 1.00 0.00 O ATOM 443 CB ARG A 36 1.145 5.329 -0.379 1.00 0.00 C ATOM 444 CG ARG A 36 0.908 6.734 0.155 1.00 0.00 C ATOM 445 CD ARG A 36 0.208 7.614 -0.868 1.00 0.00 C ATOM 446 NE ARG A 36 -1.168 7.185 -1.110 1.00 0.00 N ATOM 447 CZ ARG A 36 -2.100 7.960 -1.660 1.00 0.00 C ATOM 448 NH1 ARG A 36 -1.810 9.203 -2.024 1.00 0.00 N ATOM 449 NH2 ARG A 36 -3.326 7.490 -1.846 1.00 0.00 N ATOM 0 H ARG A 36 2.043 3.373 -1.658 1.00 0.00 H new ATOM 0 HA ARG A 36 3.242 5.762 -0.560 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.787 5.274 -1.407 1.00 0.00 H new ATOM 0 HB3 ARG A 36 0.552 4.623 0.203 1.00 0.00 H new ATOM 0 HG2 ARG A 36 0.306 6.682 1.062 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.862 7.184 0.430 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.210 8.647 -0.519 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.764 7.593 -1.805 1.00 0.00 H new ATOM 0 HE ARG A 36 -1.429 6.236 -0.842 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -0.869 9.569 -1.883 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -2.529 9.792 -2.445 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -3.554 6.536 -1.568 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -4.041 8.083 -2.267 1.00 0.00 H new ATOM 463 N CYS A 37 2.405 3.228 1.405 1.00 0.00 N ATOM 464 CA CYS A 37 2.653 2.624 2.709 1.00 0.00 C ATOM 465 C CYS A 37 3.168 1.196 2.558 1.00 0.00 C ATOM 466 O CYS A 37 3.057 0.596 1.489 1.00 0.00 O ATOM 467 CB CYS A 37 1.372 2.630 3.547 1.00 0.00 C ATOM 468 SG CYS A 37 1.332 3.914 4.839 1.00 0.00 S ATOM 0 H CYS A 37 1.782 2.689 0.803 1.00 0.00 H new ATOM 0 HA CYS A 37 3.416 3.214 3.217 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.518 2.770 2.884 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.254 1.654 4.017 1.00 0.00 H new ATOM 473 N GLN A 38 3.732 0.659 3.634 1.00 0.00 N ATOM 474 CA GLN A 38 4.265 -0.698 3.621 1.00 0.00 C ATOM 475 C GLN A 38 5.388 -0.828 2.600 1.00 0.00 C ATOM 476 O GLN A 38 5.432 -1.782 1.824 1.00 0.00 O ATOM 477 CB GLN A 38 3.154 -1.703 3.309 1.00 0.00 C ATOM 478 CG GLN A 38 3.493 -3.129 3.711 1.00 0.00 C ATOM 479 CD GLN A 38 2.381 -3.795 4.498 1.00 0.00 C ATOM 480 OE1 GLN A 38 1.884 -3.105 5.518 1.00 0.00 O flip ATOM 481 NE2 GLN A 38 1.972 -4.915 4.192 1.00 0.00 N flip ATOM 0 H GLN A 38 3.832 1.143 4.526 1.00 0.00 H new ATOM 0 HA GLN A 38 4.670 -0.914 4.610 1.00 0.00 H new ATOM 0 HB2 GLN A 38 2.243 -1.396 3.823 1.00 0.00 H new ATOM 0 HB3 GLN A 38 2.941 -1.676 2.240 1.00 0.00 H new ATOM 0 HG2 GLN A 38 3.700 -3.715 2.816 1.00 0.00 H new ATOM 0 HG3 GLN A 38 4.405 -3.127 4.309 1.00 0.00 H new ATOM 0 HE21 GLN A 38 2.383 -5.409 3.400 1.00 0.00 H new ATOM 0 HE22 GLN A 38 1.222 -5.349 4.730 1.00 0.00 H new ATOM 490 N CYS A 39 6.294 0.142 2.608 1.00 0.00 N ATOM 491 CA CYS A 39 7.422 0.143 1.684 1.00 0.00 C ATOM 492 C CYS A 39 8.719 -0.208 2.407 1.00 0.00 C ATOM 493 O CYS A 39 9.630 -0.791 1.820 1.00 0.00 O ATOM 494 CB CYS A 39 7.553 1.509 1.008 1.00 0.00 C ATOM 495 SG CYS A 39 5.972 2.215 0.439 1.00 0.00 S ATOM 0 H CYS A 39 6.270 0.939 3.244 1.00 0.00 H new ATOM 0 HA CYS A 39 7.237 -0.615 0.923 1.00 0.00 H new ATOM 0 HB2 CYS A 39 8.018 2.205 1.706 1.00 0.00 H new ATOM 0 HB3 CYS A 39 8.225 1.417 0.155 1.00 0.00 H new