USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 140 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 3 GLN : amide:sc= 0.209 K(o=0.21,f=-5.2!) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 SER OG : rot 19:sc= 0.838 USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 12 GLN : amide:sc= -0.197 K(o=-0.2,f=-0.75) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 32:sc= 0.811 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 70:sc= 1.05 USER MOD Single : A 26 TYR OH : rot 33:sc= 0.00182 USER MOD ----------------------------------------------------------------- ATOM 28 N GLN A 3 -1.422 4.169 7.812 1.00 0.00 N ATOM 29 CA GLN A 3 -0.676 2.945 7.520 1.00 0.00 C ATOM 30 C GLN A 3 0.503 3.291 6.608 1.00 0.00 C ATOM 31 O GLN A 3 1.581 2.717 6.720 1.00 0.00 O ATOM 32 CB GLN A 3 -1.543 1.911 6.805 1.00 0.00 C ATOM 33 CG GLN A 3 -2.665 1.367 7.687 1.00 0.00 C ATOM 34 CD GLN A 3 -3.389 0.232 7.077 1.00 0.00 C ATOM 35 OE1 GLN A 3 -3.126 -0.238 5.972 1.00 0.00 O ATOM 36 NE2 GLN A 3 -4.309 -0.219 7.896 1.00 0.00 N ATOM 0 HA GLN A 3 -0.340 2.523 8.467 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -1.975 2.362 5.912 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -0.915 1.084 6.473 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -2.246 1.051 8.642 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.372 2.169 7.899 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -4.458 0.236 8.797 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -4.876 -1.025 7.632 1.00 0.00 H new ATOM 43 N CYS A 4 0.250 4.208 5.674 1.00 0.00 N ATOM 44 CA CYS A 4 1.155 4.617 4.621 1.00 0.00 C ATOM 45 C CYS A 4 0.953 6.099 4.362 1.00 0.00 C ATOM 46 O CYS A 4 -0.098 6.654 4.693 1.00 0.00 O ATOM 47 CB CYS A 4 0.846 3.823 3.348 1.00 0.00 C ATOM 48 SG CYS A 4 -0.886 3.851 2.806 1.00 0.00 S ATOM 0 H CYS A 4 -0.639 4.706 5.637 1.00 0.00 H new ATOM 0 HA CYS A 4 2.187 4.428 4.916 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.467 4.210 2.540 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.141 2.786 3.508 1.00 0.00 H new ATOM 52 N GLN A 5 1.979 6.727 3.792 1.00 0.00 N ATOM 53 CA GLN A 5 1.932 8.069 3.233 1.00 0.00 C ATOM 54 C GLN A 5 1.655 7.991 1.733 1.00 0.00 C ATOM 55 O GLN A 5 1.033 8.884 1.160 1.00 0.00 O ATOM 56 CB GLN A 5 3.273 8.759 3.489 1.00 0.00 C ATOM 57 CG GLN A 5 3.064 10.276 3.439 1.00 0.00 C ATOM 58 CD GLN A 5 4.382 11.039 3.513 1.00 0.00 C ATOM 59 OE1 GLN A 5 5.228 10.914 2.633 1.00 0.00 O ATOM 60 NE2 GLN A 5 4.575 11.841 4.557 1.00 0.00 N ATOM 0 H GLN A 5 2.899 6.296 3.705 1.00 0.00 H new ATOM 0 HA GLN A 5 1.134 8.642 3.705 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.670 8.464 4.460 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.004 8.454 2.740 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.544 10.540 2.518 1.00 0.00 H new ATOM 0 HG3 GLN A 5 2.422 10.581 4.266 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.855 11.926 5.274 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.443 12.370 4.640 1.00 0.00 H new ATOM 67 N SER A 6 2.172 6.952 1.077 1.00 0.00 N ATOM 68 CA SER A 6 2.123 6.796 -0.372 1.00 0.00 C ATOM 69 C SER A 6 2.409 5.338 -0.715 1.00 0.00 C ATOM 70 O SER A 6 2.853 4.586 0.144 1.00 0.00 O ATOM 71 CB SER A 6 3.156 7.725 -1.026 1.00 0.00 C ATOM 72 OG SER A 6 2.688 9.057 -1.051 1.00 0.00 O ATOM 0 H SER A 6 2.645 6.182 1.550 1.00 0.00 H new ATOM 0 HA SER A 6 1.137 7.065 -0.750 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.096 7.675 -0.476 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.363 7.388 -2.042 1.00 0.00 H new ATOM 0 HG SER A 6 1.968 9.163 -0.395 1.00 0.00 H new ATOM 77 N VAL A 7 2.162 4.929 -1.963 1.00 0.00 N ATOM 78 CA VAL A 7 2.293 3.553 -2.408 1.00 0.00 C ATOM 79 C VAL A 7 3.611 2.905 -1.961 1.00 0.00 C ATOM 80 O VAL A 7 3.613 1.744 -1.561 1.00 0.00 O ATOM 81 CB VAL A 7 2.059 3.520 -3.926 1.00 0.00 C ATOM 82 CG1 VAL A 7 3.213 4.122 -4.739 1.00 0.00 C ATOM 83 CG2 VAL A 7 1.769 2.092 -4.376 1.00 0.00 C ATOM 0 H VAL A 7 1.860 5.564 -2.702 1.00 0.00 H new ATOM 0 HA VAL A 7 1.536 2.933 -1.928 1.00 0.00 H new ATOM 0 HB VAL A 7 1.194 4.153 -4.124 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.978 4.064 -5.802 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.353 5.165 -4.454 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.128 3.565 -4.539 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.604 2.076 -5.453 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.617 1.453 -4.129 1.00 0.00 H new ATOM 0 HG23 VAL A 7 0.878 1.724 -3.867 1.00 0.00 H new ATOM 93 N ARG A 8 4.713 3.665 -1.974 1.00 0.00 N ATOM 94 CA ARG A 8 6.024 3.219 -1.509 1.00 0.00 C ATOM 95 C ARG A 8 5.961 2.563 -0.124 1.00 0.00 C ATOM 96 O ARG A 8 6.595 1.535 0.104 1.00 0.00 O ATOM 97 CB ARG A 8 7.016 4.387 -1.508 1.00 0.00 C ATOM 98 CG ARG A 8 7.262 4.913 -2.929 1.00 0.00 C ATOM 99 CD ARG A 8 8.397 5.943 -2.930 1.00 0.00 C ATOM 100 NE ARG A 8 8.681 6.431 -4.291 1.00 0.00 N ATOM 101 CZ ARG A 8 8.003 7.393 -4.939 1.00 0.00 C ATOM 102 NH1 ARG A 8 6.968 7.999 -4.343 1.00 0.00 N ATOM 103 NH2 ARG A 8 8.358 7.741 -6.181 1.00 0.00 N ATOM 0 H ARG A 8 4.714 4.626 -2.316 1.00 0.00 H new ATOM 0 HA ARG A 8 6.371 2.457 -2.206 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.632 5.192 -0.882 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.960 4.064 -1.069 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.514 4.085 -3.591 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.351 5.367 -3.318 1.00 0.00 H new ATOM 0 HD2 ARG A 8 8.128 6.783 -2.290 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.297 5.495 -2.508 1.00 0.00 H new ATOM 0 HE ARG A 8 9.462 6.000 -4.785 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.695 7.730 -3.398 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.453 8.729 -4.834 1.00 0.00 H new ATOM 0 HH21 ARG A 8 9.143 7.276 -6.636 1.00 0.00 H new ATOM 0 HH22 ARG A 8 7.843 8.471 -6.673 1.00 0.00 H new ATOM 114 N ASP A 9 5.166 3.123 0.789 1.00 0.00 N ATOM 115 CA ASP A 9 4.990 2.549 2.106 1.00 0.00 C ATOM 116 C ASP A 9 4.355 1.170 1.990 1.00 0.00 C ATOM 117 O ASP A 9 4.814 0.211 2.615 1.00 0.00 O ATOM 118 CB ASP A 9 4.168 3.509 2.966 1.00 0.00 C ATOM 119 CG ASP A 9 4.997 4.519 3.743 1.00 0.00 C ATOM 120 OD1 ASP A 9 6.119 4.168 4.177 1.00 0.00 O ATOM 121 OD2 ASP A 9 4.456 5.640 3.880 1.00 0.00 O ATOM 0 H ASP A 9 4.634 3.979 0.630 1.00 0.00 H new ATOM 0 HA ASP A 9 5.954 2.411 2.596 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.470 4.046 2.324 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.571 2.928 3.669 1.00 0.00 H new ATOM 125 N CYS A 10 3.338 1.024 1.134 1.00 0.00 N ATOM 126 CA CYS A 10 2.880 -0.326 0.881 1.00 0.00 C ATOM 127 C CYS A 10 3.970 -1.158 0.217 1.00 0.00 C ATOM 128 O CYS A 10 4.025 -2.345 0.481 1.00 0.00 O ATOM 129 CB CYS A 10 1.574 -0.469 0.093 1.00 0.00 C ATOM 130 SG CYS A 10 0.481 -1.781 0.711 1.00 0.00 S ATOM 0 H CYS A 10 2.851 1.772 0.640 1.00 0.00 H new ATOM 0 HA CYS A 10 2.650 -0.703 1.878 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.038 0.480 0.121 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.812 -0.670 -0.952 1.00 0.00 H new ATOM 134 N GLN A 11 4.807 -0.599 -0.667 1.00 0.00 N ATOM 135 CA GLN A 11 5.855 -1.387 -1.322 1.00 0.00 C ATOM 136 C GLN A 11 6.814 -1.966 -0.274 1.00 0.00 C ATOM 137 O GLN A 11 7.242 -3.109 -0.383 1.00 0.00 O ATOM 138 CB GLN A 11 6.618 -0.590 -2.387 1.00 0.00 C ATOM 139 CG GLN A 11 5.721 -0.199 -3.569 1.00 0.00 C ATOM 140 CD GLN A 11 6.476 0.645 -4.589 1.00 0.00 C ATOM 141 OE1 GLN A 11 6.216 1.836 -4.737 1.00 0.00 O ATOM 142 NE2 GLN A 11 7.421 0.042 -5.301 1.00 0.00 N ATOM 0 H GLN A 11 4.779 0.383 -0.941 1.00 0.00 H new ATOM 0 HA GLN A 11 5.364 -2.206 -1.847 1.00 0.00 H new ATOM 0 HB2 GLN A 11 7.035 0.310 -1.936 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.458 -1.183 -2.750 1.00 0.00 H new ATOM 0 HG2 GLN A 11 5.340 -1.099 -4.051 1.00 0.00 H new ATOM 0 HG3 GLN A 11 4.857 0.357 -3.203 1.00 0.00 H new ATOM 0 HE21 GLN A 11 7.615 -0.949 -5.156 1.00 0.00 H new ATOM 0 HE22 GLN A 11 7.953 0.570 -5.993 1.00 0.00 H new ATOM 149 N GLN A 12 7.129 -1.185 0.764 1.00 0.00 N ATOM 150 CA GLN A 12 7.858 -1.691 1.925 1.00 0.00 C ATOM 151 C GLN A 12 7.110 -2.886 2.545 1.00 0.00 C ATOM 152 O GLN A 12 7.734 -3.860 2.960 1.00 0.00 O ATOM 153 CB GLN A 12 8.077 -0.556 2.944 1.00 0.00 C ATOM 154 CG GLN A 12 9.007 0.554 2.412 1.00 0.00 C ATOM 155 CD GLN A 12 8.535 1.977 2.736 1.00 0.00 C ATOM 156 OE1 GLN A 12 8.645 2.865 1.896 1.00 0.00 O ATOM 157 NE2 GLN A 12 7.991 2.206 3.930 1.00 0.00 N ATOM 0 H GLN A 12 6.888 -0.196 0.821 1.00 0.00 H new ATOM 0 HA GLN A 12 8.839 -2.048 1.611 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.113 -0.121 3.209 1.00 0.00 H new ATOM 0 HB3 GLN A 12 8.501 -0.972 3.858 1.00 0.00 H new ATOM 0 HG2 GLN A 12 10.003 0.409 2.830 1.00 0.00 H new ATOM 0 HG3 GLN A 12 9.097 0.450 1.331 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.913 1.448 4.608 1.00 0.00 H new ATOM 0 HE22 GLN A 12 7.653 3.139 4.166 1.00 0.00 H new ATOM 164 N TYR A 13 5.777 -2.812 2.611 1.00 0.00 N ATOM 165 CA TYR A 13 4.918 -3.826 3.229 1.00 0.00 C ATOM 166 C TYR A 13 4.695 -5.092 2.376 1.00 0.00 C ATOM 167 O TYR A 13 4.547 -6.186 2.919 1.00 0.00 O ATOM 168 CB TYR A 13 3.565 -3.176 3.550 1.00 0.00 C ATOM 169 CG TYR A 13 2.847 -3.763 4.750 1.00 0.00 C ATOM 170 CD1 TYR A 13 2.040 -4.905 4.604 1.00 0.00 C ATOM 171 CD2 TYR A 13 2.988 -3.163 6.014 1.00 0.00 C ATOM 172 CE1 TYR A 13 1.369 -5.441 5.718 1.00 0.00 C ATOM 173 CE2 TYR A 13 2.318 -3.700 7.129 1.00 0.00 C ATOM 174 CZ TYR A 13 1.509 -4.839 6.978 1.00 0.00 C ATOM 175 OH TYR A 13 0.860 -5.368 8.054 1.00 0.00 O ATOM 0 H TYR A 13 5.253 -2.026 2.227 1.00 0.00 H new ATOM 0 HA TYR A 13 5.433 -4.171 4.125 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.721 -2.111 3.723 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.918 -3.266 2.677 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.935 -5.371 3.635 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.611 -2.289 6.129 1.00 0.00 H new ATOM 0 HE1 TYR A 13 0.746 -6.316 5.604 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.425 -3.238 8.099 1.00 0.00 H new ATOM 0 HH TYR A 13 1.062 -4.836 8.852 1.00 0.00 H new ATOM 184 N CYS A 14 4.573 -4.935 1.056 1.00 0.00 N ATOM 185 CA CYS A 14 3.972 -5.873 0.107 1.00 0.00 C ATOM 186 C CYS A 14 4.774 -5.833 -1.184 1.00 0.00 C ATOM 187 O CYS A 14 5.124 -4.757 -1.655 1.00 0.00 O ATOM 188 CB CYS A 14 2.528 -5.450 -0.226 1.00 0.00 C ATOM 189 SG CYS A 14 1.277 -6.024 0.945 1.00 0.00 S ATOM 0 H CYS A 14 4.914 -4.093 0.592 1.00 0.00 H new ATOM 0 HA CYS A 14 3.971 -6.870 0.548 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.486 -4.362 -0.276 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.275 -5.824 -1.218 1.00 0.00 H new ATOM 193 N LEU A 15 5.009 -6.995 -1.800 1.00 0.00 N ATOM 194 CA LEU A 15 5.720 -7.069 -3.071 1.00 0.00 C ATOM 195 C LEU A 15 4.959 -6.275 -4.141 1.00 0.00 C ATOM 196 O LEU A 15 5.549 -5.458 -4.843 1.00 0.00 O ATOM 197 CB LEU A 15 5.923 -8.546 -3.460 1.00 0.00 C ATOM 198 CG LEU A 15 7.148 -8.850 -4.344 1.00 0.00 C ATOM 199 CD1 LEU A 15 7.185 -8.054 -5.652 1.00 0.00 C ATOM 200 CD2 LEU A 15 8.469 -8.663 -3.585 1.00 0.00 C ATOM 0 H LEU A 15 4.714 -7.900 -1.433 1.00 0.00 H new ATOM 0 HA LEU A 15 6.707 -6.616 -2.980 1.00 0.00 H new ATOM 0 HB2 LEU A 15 6.005 -9.134 -2.546 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.030 -8.890 -3.981 1.00 0.00 H new ATOM 0 HG LEU A 15 7.036 -9.900 -4.612 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.077 -8.324 -6.217 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.298 -8.283 -6.242 1.00 0.00 H new ATOM 0 HD13 LEU A 15 7.207 -6.987 -5.428 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.304 -8.888 -4.248 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.547 -7.632 -3.240 1.00 0.00 H new ATOM 0 HD23 LEU A 15 8.494 -9.336 -2.728 1.00 0.00 H new ATOM 211 N THR A 16 3.644 -6.508 -4.258 1.00 0.00 N ATOM 212 CA THR A 16 2.799 -5.861 -5.262 1.00 0.00 C ATOM 213 C THR A 16 1.569 -5.196 -4.629 1.00 0.00 C ATOM 214 O THR A 16 0.479 -5.777 -4.623 1.00 0.00 O ATOM 215 CB THR A 16 2.389 -6.885 -6.333 1.00 0.00 C ATOM 216 OG1 THR A 16 3.514 -7.617 -6.772 1.00 0.00 O ATOM 217 CG2 THR A 16 1.792 -6.177 -7.551 1.00 0.00 C ATOM 0 H THR A 16 3.137 -7.155 -3.654 1.00 0.00 H new ATOM 0 HA THR A 16 3.376 -5.067 -5.735 1.00 0.00 H new ATOM 0 HB THR A 16 1.653 -7.552 -5.884 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.237 -8.266 -7.452 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.507 -6.917 -8.299 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.911 -5.611 -7.247 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.531 -5.498 -7.976 1.00 0.00 H new ATOM 225 N PRO A 17 1.712 -3.977 -4.090 1.00 0.00 N ATOM 226 CA PRO A 17 0.587 -3.244 -3.582 1.00 0.00 C ATOM 227 C PRO A 17 -0.406 -2.840 -4.670 1.00 0.00 C ATOM 228 O PRO A 17 -0.091 -2.863 -5.860 1.00 0.00 O ATOM 229 CB PRO A 17 1.142 -2.074 -2.777 1.00 0.00 C ATOM 230 CG PRO A 17 2.644 -2.093 -2.967 1.00 0.00 C ATOM 231 CD PRO A 17 2.874 -3.513 -3.382 1.00 0.00 C ATOM 0 HA PRO A 17 -0.016 -3.876 -2.930 1.00 0.00 H new ATOM 0 HB2 PRO A 17 0.720 -1.131 -3.123 1.00 0.00 H new ATOM 0 HB3 PRO A 17 0.883 -2.172 -1.723 1.00 0.00 H new ATOM 0 HG2 PRO A 17 2.970 -1.385 -3.729 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.177 -1.842 -2.050 1.00 0.00 H new ATOM 0 HD2 PRO A 17 3.757 -3.583 -4.017 1.00 0.00 H new ATOM 0 HD3 PRO A 17 3.059 -4.137 -2.508 1.00 0.00 H new ATOM 236 N ASP A 18 -1.618 -2.491 -4.240 1.00 0.00 N ATOM 237 CA ASP A 18 -2.705 -1.997 -5.067 1.00 0.00 C ATOM 238 C ASP A 18 -2.689 -0.471 -4.978 1.00 0.00 C ATOM 239 O ASP A 18 -2.567 0.207 -5.995 1.00 0.00 O ATOM 240 CB ASP A 18 -4.044 -2.594 -4.583 1.00 0.00 C ATOM 241 CG ASP A 18 -5.085 -2.762 -5.682 1.00 0.00 C ATOM 242 OD1 ASP A 18 -4.698 -2.883 -6.863 1.00 0.00 O ATOM 243 OD2 ASP A 18 -6.291 -2.747 -5.346 1.00 0.00 O ATOM 0 H ASP A 18 -1.876 -2.550 -3.255 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.585 -2.297 -6.108 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.852 -3.566 -4.128 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.455 -1.952 -3.804 1.00 0.00 H new ATOM 247 N ARG A 19 -2.792 0.079 -3.759 1.00 0.00 N ATOM 248 CA ARG A 19 -2.696 1.510 -3.530 1.00 0.00 C ATOM 249 C ARG A 19 -2.311 1.774 -2.075 1.00 0.00 C ATOM 250 O ARG A 19 -2.663 0.995 -1.196 1.00 0.00 O ATOM 251 CB ARG A 19 -4.043 2.192 -3.824 1.00 0.00 C ATOM 252 CG ARG A 19 -5.264 1.318 -3.577 1.00 0.00 C ATOM 253 CD ARG A 19 -6.618 1.892 -4.028 1.00 0.00 C ATOM 254 NE ARG A 19 -7.654 0.865 -3.836 1.00 0.00 N ATOM 255 CZ ARG A 19 -7.638 -0.287 -4.522 1.00 0.00 C ATOM 256 NH1 ARG A 19 -7.111 -0.335 -5.746 1.00 0.00 N ATOM 257 NH2 ARG A 19 -8.052 -1.425 -3.966 1.00 0.00 N ATOM 0 H ARG A 19 -2.944 -0.465 -2.910 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.935 1.917 -4.196 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.123 3.088 -3.208 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -4.051 2.518 -4.864 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -5.111 0.365 -4.084 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.322 1.105 -2.510 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.860 2.785 -3.452 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -6.572 2.191 -5.075 1.00 0.00 H new ATOM 0 HE ARG A 19 -8.403 1.034 -3.164 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -6.717 0.507 -6.165 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -7.102 -1.214 -6.263 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -8.388 -1.429 -3.003 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -8.033 -2.292 -4.503 1.00 0.00 H new ATOM 268 N CYS A 20 -1.699 2.930 -1.816 1.00 0.00 N ATOM 269 CA CYS A 20 -1.901 3.610 -0.542 1.00 0.00 C ATOM 270 C CYS A 20 -3.129 4.489 -0.748 1.00 0.00 C ATOM 271 O CYS A 20 -3.138 5.303 -1.673 1.00 0.00 O ATOM 272 CB CYS A 20 -0.699 4.471 -0.164 1.00 0.00 C ATOM 273 SG CYS A 20 -0.962 5.368 1.386 1.00 0.00 S ATOM 0 H CYS A 20 -1.070 3.407 -2.462 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.029 2.892 0.268 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.184 3.839 -0.071 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.498 5.183 -0.964 1.00 0.00 H new ATOM 277 N SER A 21 -4.208 4.262 -0.003 1.00 0.00 N ATOM 278 CA SER A 21 -5.490 4.888 -0.266 1.00 0.00 C ATOM 279 C SER A 21 -6.348 4.776 0.987 1.00 0.00 C ATOM 280 O SER A 21 -6.268 3.772 1.683 1.00 0.00 O ATOM 281 CB SER A 21 -6.126 4.194 -1.476 1.00 0.00 C ATOM 282 OG SER A 21 -5.702 4.867 -2.646 1.00 0.00 O ATOM 0 H SER A 21 -4.212 3.635 0.802 1.00 0.00 H new ATOM 0 HA SER A 21 -5.385 5.947 -0.504 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.829 3.146 -1.512 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.213 4.215 -1.398 1.00 0.00 H new ATOM 0 HG SER A 21 -4.800 5.226 -2.509 1.00 0.00 H new ATOM 287 N TYR A 22 -7.122 5.815 1.316 1.00 0.00 N ATOM 288 CA TYR A 22 -7.851 5.907 2.581 1.00 0.00 C ATOM 289 C TYR A 22 -6.912 5.656 3.770 1.00 0.00 C ATOM 290 O TYR A 22 -7.259 4.947 4.712 1.00 0.00 O ATOM 291 CB TYR A 22 -9.051 4.943 2.583 1.00 0.00 C ATOM 292 CG TYR A 22 -10.006 5.119 1.419 1.00 0.00 C ATOM 293 CD1 TYR A 22 -11.036 6.076 1.492 1.00 0.00 C ATOM 294 CD2 TYR A 22 -9.879 4.317 0.269 1.00 0.00 C ATOM 295 CE1 TYR A 22 -11.940 6.223 0.424 1.00 0.00 C ATOM 296 CE2 TYR A 22 -10.779 4.469 -0.798 1.00 0.00 C ATOM 297 CZ TYR A 22 -11.813 5.416 -0.719 1.00 0.00 C ATOM 298 OH TYR A 22 -12.689 5.547 -1.753 1.00 0.00 O ATOM 0 H TYR A 22 -7.260 6.621 0.706 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.243 6.919 2.687 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -8.677 3.919 2.577 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -9.604 5.075 3.513 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -11.132 6.698 2.369 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -9.088 3.584 0.207 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -12.731 6.956 0.483 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -10.676 3.856 -1.681 1.00 0.00 H new ATOM 0 HH TYR A 22 -12.455 4.913 -2.462 1.00 0.00 H new ATOM 307 N GLY A 23 -5.689 6.196 3.694 1.00 0.00 N ATOM 308 CA GLY A 23 -4.643 6.009 4.697 1.00 0.00 C ATOM 309 C GLY A 23 -4.324 4.538 4.996 1.00 0.00 C ATOM 310 O GLY A 23 -3.723 4.230 6.027 1.00 0.00 O ATOM 0 H GLY A 23 -5.397 6.787 2.916 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -3.734 6.506 4.357 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.948 6.500 5.621 1.00 0.00 H new ATOM 314 N THR A 24 -4.712 3.640 4.090 1.00 0.00 N ATOM 315 CA THR A 24 -4.621 2.198 4.210 1.00 0.00 C ATOM 316 C THR A 24 -3.759 1.714 3.049 1.00 0.00 C ATOM 317 O THR A 24 -3.913 2.208 1.930 1.00 0.00 O ATOM 318 CB THR A 24 -6.040 1.610 4.156 1.00 0.00 C ATOM 319 OG1 THR A 24 -6.844 2.208 5.155 1.00 0.00 O ATOM 320 CG2 THR A 24 -6.066 0.094 4.368 1.00 0.00 C ATOM 0 H THR A 24 -5.122 3.925 3.201 1.00 0.00 H new ATOM 0 HA THR A 24 -4.171 1.883 5.151 1.00 0.00 H new ATOM 0 HB THR A 24 -6.424 1.820 3.158 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.024 3.141 4.915 1.00 0.00 H new ATOM 0 HG21 THR A 24 -7.095 -0.263 4.319 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.476 -0.392 3.591 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.646 -0.144 5.345 1.00 0.00 H new ATOM 328 N CYS A 25 -2.838 0.782 3.295 1.00 0.00 N ATOM 329 CA CYS A 25 -2.010 0.218 2.236 1.00 0.00 C ATOM 330 C CYS A 25 -2.688 -1.067 1.736 1.00 0.00 C ATOM 331 O CYS A 25 -2.661 -2.118 2.369 1.00 0.00 O ATOM 332 CB CYS A 25 -0.533 0.146 2.665 1.00 0.00 C ATOM 333 SG CYS A 25 0.279 -1.447 2.740 1.00 0.00 S ATOM 0 H CYS A 25 -2.648 0.403 4.223 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.945 0.860 1.357 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.038 0.773 1.981 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.456 0.600 3.653 1.00 0.00 H new ATOM 337 N TYR A 26 -3.404 -0.930 0.620 1.00 0.00 N ATOM 338 CA TYR A 26 -4.094 -2.000 -0.084 1.00 0.00 C ATOM 339 C TYR A 26 -3.062 -2.780 -0.885 1.00 0.00 C ATOM 340 O TYR A 26 -2.277 -2.141 -1.588 1.00 0.00 O ATOM 341 CB TYR A 26 -5.075 -1.369 -1.080 1.00 0.00 C ATOM 342 CG TYR A 26 -6.367 -0.843 -0.488 1.00 0.00 C ATOM 343 CD1 TYR A 26 -6.419 0.434 0.102 1.00 0.00 C ATOM 344 CD2 TYR A 26 -7.539 -1.615 -0.590 1.00 0.00 C ATOM 345 CE1 TYR A 26 -7.644 0.932 0.579 1.00 0.00 C ATOM 346 CE2 TYR A 26 -8.767 -1.094 -0.153 1.00 0.00 C ATOM 347 CZ TYR A 26 -8.815 0.168 0.461 1.00 0.00 C ATOM 348 OH TYR A 26 -10.008 0.663 0.895 1.00 0.00 O ATOM 0 H TYR A 26 -3.521 -0.025 0.164 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.617 -2.646 0.621 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.570 -0.548 -1.589 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -5.321 -2.111 -1.839 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -5.522 1.029 0.188 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -7.494 -2.611 -1.006 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -7.684 1.908 1.039 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -9.675 -1.664 -0.289 1.00 0.00 H new ATOM 0 HH TYR A 26 -10.024 1.635 0.769 1.00 0.00 H new ATOM 357 N CYS A 27 -3.092 -4.122 -0.842 1.00 0.00 N ATOM 358 CA CYS A 27 -2.248 -4.979 -1.670 1.00 0.00 C ATOM 359 C CYS A 27 -3.082 -5.849 -2.595 1.00 0.00 C ATOM 360 O CYS A 27 -4.213 -6.191 -2.259 1.00 0.00 O ATOM 361 CB CYS A 27 -1.260 -5.812 -0.840 1.00 0.00 C ATOM 362 SG CYS A 27 -0.397 -4.898 0.453 1.00 0.00 S ATOM 0 H CYS A 27 -3.713 -4.642 -0.222 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.644 -4.319 -2.293 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.801 -6.639 -0.381 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.521 -6.248 -1.512 1.00 0.00 H new