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= 0.0701 K(o=0.07,f=-5.3!) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 SER OG : rot 17:sc= 0.77 USER MOD Single : A 11 GLN : amide:sc= 0 K(o=0,f=-0.52) USER MOD Single : A 12 GLN : amide:sc= -0.0158 X(o=-0.016,f=0) USER MOD Single : A 13 TYR OH : rot -159:sc= 1.14 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 37:sc= 0.74 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 70:sc= 1.08 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 28 N GLN A 3 -1.623 3.969 7.736 1.00 0.00 N ATOM 29 CA GLN A 3 -0.844 2.759 7.473 1.00 0.00 C ATOM 30 C GLN A 3 0.388 3.129 6.645 1.00 0.00 C ATOM 31 O GLN A 3 1.480 2.595 6.847 1.00 0.00 O ATOM 32 CB GLN A 3 -1.657 1.739 6.672 1.00 0.00 C ATOM 33 CG GLN A 3 -2.809 1.133 7.471 1.00 0.00 C ATOM 34 CD GLN A 3 -3.483 0.025 6.761 1.00 0.00 C ATOM 35 OE1 GLN A 3 -3.146 -0.387 5.653 1.00 0.00 O ATOM 36 NE2 GLN A 3 -4.446 -0.474 7.498 1.00 0.00 N ATOM 0 HA GLN A 3 -0.564 2.323 8.432 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -2.056 2.221 5.779 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -0.996 0.940 6.335 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -2.430 0.768 8.426 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.538 1.912 7.694 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -4.656 -0.065 8.409 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -4.985 -1.271 7.161 1.00 0.00 H new ATOM 43 N CYS A 4 0.155 4.020 5.679 1.00 0.00 N ATOM 44 CA CYS A 4 1.084 4.482 4.672 1.00 0.00 C ATOM 45 C CYS A 4 0.832 5.957 4.415 1.00 0.00 C ATOM 46 O CYS A 4 -0.181 6.515 4.844 1.00 0.00 O ATOM 47 CB CYS A 4 0.843 3.721 3.367 1.00 0.00 C ATOM 48 SG CYS A 4 -0.860 3.768 2.742 1.00 0.00 S ATOM 0 H CYS A 4 -0.758 4.464 5.582 1.00 0.00 H new ATOM 0 HA CYS A 4 2.105 4.319 5.016 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.504 4.127 2.602 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.129 2.680 3.515 1.00 0.00 H new ATOM 52 N GLN A 5 1.769 6.558 3.689 1.00 0.00 N ATOM 53 CA GLN A 5 1.727 7.897 3.139 1.00 0.00 C ATOM 54 C GLN A 5 1.649 7.846 1.608 1.00 0.00 C ATOM 55 O GLN A 5 1.103 8.760 0.993 1.00 0.00 O ATOM 56 CB GLN A 5 2.985 8.646 3.597 1.00 0.00 C ATOM 57 CG GLN A 5 2.638 10.103 3.909 1.00 0.00 C ATOM 58 CD GLN A 5 3.869 10.871 4.371 1.00 0.00 C ATOM 59 OE1 GLN A 5 4.044 11.113 5.559 1.00 0.00 O ATOM 60 NE2 GLN A 5 4.738 11.251 3.438 1.00 0.00 N ATOM 0 H GLN A 5 2.640 6.081 3.456 1.00 0.00 H new ATOM 0 HA GLN A 5 0.839 8.419 3.495 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.404 8.165 4.481 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.748 8.603 2.820 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.220 10.579 3.022 1.00 0.00 H new ATOM 0 HG3 GLN A 5 1.871 10.140 4.682 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.561 11.033 2.457 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.581 11.760 3.703 1.00 0.00 H new ATOM 67 N SER A 6 2.223 6.822 0.966 1.00 0.00 N ATOM 68 CA SER A 6 2.307 6.704 -0.484 1.00 0.00 C ATOM 69 C SER A 6 2.578 5.241 -0.833 1.00 0.00 C ATOM 70 O SER A 6 3.031 4.489 0.017 1.00 0.00 O ATOM 71 CB SER A 6 3.444 7.595 -1.003 1.00 0.00 C ATOM 72 OG SER A 6 3.088 8.961 -0.938 1.00 0.00 O ATOM 0 H SER A 6 2.650 6.037 1.457 1.00 0.00 H new ATOM 0 HA SER A 6 1.374 7.025 -0.948 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.344 7.422 -0.413 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.680 7.326 -2.032 1.00 0.00 H new ATOM 0 HG SER A 6 2.318 9.070 -0.341 1.00 0.00 H new ATOM 77 N VAL A 7 2.312 4.812 -2.070 1.00 0.00 N ATOM 78 CA VAL A 7 2.440 3.422 -2.478 1.00 0.00 C ATOM 79 C VAL A 7 3.781 2.793 -2.060 1.00 0.00 C ATOM 80 O VAL A 7 3.823 1.622 -1.688 1.00 0.00 O ATOM 81 CB VAL A 7 2.158 3.347 -3.985 1.00 0.00 C ATOM 82 CG1 VAL A 7 3.276 3.952 -4.847 1.00 0.00 C ATOM 83 CG2 VAL A 7 1.886 1.906 -4.392 1.00 0.00 C ATOM 0 H VAL A 7 1.999 5.430 -2.819 1.00 0.00 H new ATOM 0 HA VAL A 7 1.706 2.812 -1.952 1.00 0.00 H new ATOM 0 HB VAL A 7 1.273 3.956 -4.170 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.011 3.865 -5.901 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.404 5.004 -4.591 1.00 0.00 H new ATOM 0 HG13 VAL A 7 4.208 3.417 -4.662 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.687 1.862 -5.463 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.756 1.292 -4.159 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.020 1.531 -3.846 1.00 0.00 H new ATOM 93 N ARG A 8 4.855 3.590 -2.073 1.00 0.00 N ATOM 94 CA ARG A 8 6.181 3.243 -1.566 1.00 0.00 C ATOM 95 C ARG A 8 6.122 2.498 -0.228 1.00 0.00 C ATOM 96 O ARG A 8 6.790 1.481 -0.059 1.00 0.00 O ATOM 97 CB ARG A 8 7.018 4.521 -1.414 1.00 0.00 C ATOM 98 CG ARG A 8 7.286 5.200 -2.764 1.00 0.00 C ATOM 99 CD ARG A 8 8.056 6.506 -2.546 1.00 0.00 C ATOM 100 NE ARG A 8 8.306 7.193 -3.824 1.00 0.00 N ATOM 101 CZ ARG A 8 8.818 8.429 -3.943 1.00 0.00 C ATOM 102 NH1 ARG A 8 9.165 9.115 -2.848 1.00 0.00 N ATOM 103 NH2 ARG A 8 8.978 8.974 -5.155 1.00 0.00 N ATOM 0 H ARG A 8 4.819 4.535 -2.455 1.00 0.00 H new ATOM 0 HA ARG A 8 6.643 2.569 -2.287 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.499 5.217 -0.755 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.967 4.278 -0.936 1.00 0.00 H new ATOM 0 HG2 ARG A 8 7.858 4.533 -3.409 1.00 0.00 H new ATOM 0 HG3 ARG A 8 6.343 5.404 -3.272 1.00 0.00 H new ATOM 0 HD2 ARG A 8 7.489 7.160 -1.883 1.00 0.00 H new ATOM 0 HD3 ARG A 8 9.004 6.295 -2.051 1.00 0.00 H new ATOM 0 HE ARG A 8 8.073 6.693 -4.682 1.00 0.00 H new ATOM 0 HH11 ARG A 8 9.041 8.699 -1.925 1.00 0.00 H new ATOM 0 HH12 ARG A 8 9.554 10.054 -2.936 1.00 0.00 H new ATOM 0 HH21 ARG A 8 8.711 8.451 -5.989 1.00 0.00 H new ATOM 0 HH22 ARG A 8 9.367 9.913 -5.245 1.00 0.00 H new ATOM 114 N ASP A 9 5.320 2.990 0.718 1.00 0.00 N ATOM 115 CA ASP A 9 5.093 2.355 2.000 1.00 0.00 C ATOM 116 C ASP A 9 4.619 0.925 1.764 1.00 0.00 C ATOM 117 O ASP A 9 5.228 -0.040 2.232 1.00 0.00 O ATOM 118 CB ASP A 9 4.004 3.165 2.698 1.00 0.00 C ATOM 119 CG ASP A 9 4.472 4.535 3.149 1.00 0.00 C ATOM 120 OD1 ASP A 9 5.290 4.591 4.085 1.00 0.00 O ATOM 121 OD2 ASP A 9 3.946 5.512 2.573 1.00 0.00 O ATOM 0 H ASP A 9 4.802 3.861 0.603 1.00 0.00 H new ATOM 0 HA ASP A 9 5.998 2.322 2.607 1.00 0.00 H new ATOM 0 HB2 ASP A 9 3.158 3.282 2.021 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.645 2.608 3.564 1.00 0.00 H new ATOM 125 N CYS A 10 3.538 0.775 0.991 1.00 0.00 N ATOM 126 CA CYS A 10 3.058 -0.556 0.672 1.00 0.00 C ATOM 127 C CYS A 10 4.121 -1.389 -0.020 1.00 0.00 C ATOM 128 O CYS A 10 4.162 -2.585 0.211 1.00 0.00 O ATOM 129 CB CYS A 10 1.733 -0.632 -0.091 1.00 0.00 C ATOM 130 SG CYS A 10 0.586 -1.890 0.547 1.00 0.00 S ATOM 0 H CYS A 10 2.998 1.541 0.589 1.00 0.00 H new ATOM 0 HA CYS A 10 2.837 -0.981 1.651 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.246 0.342 -0.052 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.941 -0.843 -1.140 1.00 0.00 H new ATOM 134 N GLN A 11 4.970 -0.806 -0.872 1.00 0.00 N ATOM 135 CA GLN A 11 6.011 -1.582 -1.542 1.00 0.00 C ATOM 136 C GLN A 11 6.947 -2.257 -0.524 1.00 0.00 C ATOM 137 O GLN A 11 7.581 -3.256 -0.852 1.00 0.00 O ATOM 138 CB GLN A 11 6.790 -0.733 -2.554 1.00 0.00 C ATOM 139 CG GLN A 11 5.904 -0.294 -3.727 1.00 0.00 C ATOM 140 CD GLN A 11 6.657 0.612 -4.692 1.00 0.00 C ATOM 141 OE1 GLN A 11 6.387 1.806 -4.778 1.00 0.00 O ATOM 142 NE2 GLN A 11 7.613 0.056 -5.428 1.00 0.00 N ATOM 0 H GLN A 11 4.956 0.186 -1.110 1.00 0.00 H new ATOM 0 HA GLN A 11 5.517 -2.373 -2.106 1.00 0.00 H new ATOM 0 HB2 GLN A 11 7.196 0.147 -2.055 1.00 0.00 H new ATOM 0 HB3 GLN A 11 7.638 -1.304 -2.932 1.00 0.00 H new ATOM 0 HG2 GLN A 11 5.543 -1.174 -4.260 1.00 0.00 H new ATOM 0 HG3 GLN A 11 5.027 0.229 -3.345 1.00 0.00 H new ATOM 0 HE21 GLN A 11 7.815 -0.939 -5.334 1.00 0.00 H new ATOM 0 HE22 GLN A 11 8.145 0.625 -6.087 1.00 0.00 H new ATOM 149 N GLN A 12 7.031 -1.735 0.706 1.00 0.00 N ATOM 150 CA GLN A 12 7.727 -2.410 1.793 1.00 0.00 C ATOM 151 C GLN A 12 6.833 -3.493 2.407 1.00 0.00 C ATOM 152 O GLN A 12 7.286 -4.613 2.634 1.00 0.00 O ATOM 153 CB GLN A 12 8.186 -1.393 2.848 1.00 0.00 C ATOM 154 CG GLN A 12 9.123 -0.342 2.234 1.00 0.00 C ATOM 155 CD GLN A 12 9.574 0.703 3.250 1.00 0.00 C ATOM 156 OE1 GLN A 12 9.440 1.900 3.024 1.00 0.00 O ATOM 157 NE2 GLN A 12 10.132 0.267 4.375 1.00 0.00 N ATOM 0 H GLN A 12 6.620 -0.839 0.968 1.00 0.00 H new ATOM 0 HA GLN A 12 8.616 -2.899 1.395 1.00 0.00 H new ATOM 0 HB2 GLN A 12 7.317 -0.900 3.284 1.00 0.00 H new ATOM 0 HB3 GLN A 12 8.698 -1.912 3.659 1.00 0.00 H new ATOM 0 HG2 GLN A 12 9.998 -0.840 1.817 1.00 0.00 H new ATOM 0 HG3 GLN A 12 8.615 0.155 1.408 1.00 0.00 H new ATOM 0 HE21 GLN A 12 10.232 -0.735 4.540 1.00 0.00 H new ATOM 0 HE22 GLN A 12 10.460 0.934 5.073 1.00 0.00 H new ATOM 164 N TYR A 13 5.568 -3.167 2.696 1.00 0.00 N ATOM 165 CA TYR A 13 4.647 -4.089 3.363 1.00 0.00 C ATOM 166 C TYR A 13 4.228 -5.284 2.477 1.00 0.00 C ATOM 167 O TYR A 13 3.818 -6.319 3.003 1.00 0.00 O ATOM 168 CB TYR A 13 3.399 -3.333 3.846 1.00 0.00 C ATOM 169 CG TYR A 13 3.605 -2.232 4.883 1.00 0.00 C ATOM 170 CD1 TYR A 13 3.904 -2.569 6.218 1.00 0.00 C ATOM 171 CD2 TYR A 13 3.253 -0.902 4.582 1.00 0.00 C ATOM 172 CE1 TYR A 13 3.793 -1.599 7.236 1.00 0.00 C ATOM 173 CE2 TYR A 13 3.146 0.064 5.591 1.00 0.00 C ATOM 174 CZ TYR A 13 3.379 -0.291 6.926 1.00 0.00 C ATOM 175 OH TYR A 13 3.117 0.609 7.917 1.00 0.00 O ATOM 0 H TYR A 13 5.157 -2.260 2.474 1.00 0.00 H new ATOM 0 HA TYR A 13 5.187 -4.504 4.214 1.00 0.00 H new ATOM 0 HB2 TYR A 13 2.915 -2.890 2.976 1.00 0.00 H new ATOM 0 HB3 TYR A 13 2.703 -4.062 4.261 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.219 -3.573 6.462 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.062 -0.622 3.556 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.027 -1.862 8.257 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.884 1.081 5.340 1.00 0.00 H new ATOM 0 HH TYR A 13 2.542 1.322 7.568 1.00 0.00 H new ATOM 184 N CYS A 14 4.275 -5.142 1.148 1.00 0.00 N ATOM 185 CA CYS A 14 3.681 -6.041 0.158 1.00 0.00 C ATOM 186 C CYS A 14 4.541 -6.011 -1.097 1.00 0.00 C ATOM 187 O CYS A 14 4.972 -4.946 -1.526 1.00 0.00 O ATOM 188 CB CYS A 14 2.260 -5.578 -0.208 1.00 0.00 C ATOM 189 SG CYS A 14 1.010 -6.086 1.003 1.00 0.00 S ATOM 0 H CYS A 14 4.755 -4.354 0.713 1.00 0.00 H new ATOM 0 HA CYS A 14 3.630 -7.047 0.574 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.250 -4.492 -0.297 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.994 -5.980 -1.186 1.00 0.00 H new ATOM 193 N LEU A 15 4.753 -7.174 -1.720 1.00 0.00 N ATOM 194 CA LEU A 15 5.529 -7.265 -2.948 1.00 0.00 C ATOM 195 C LEU A 15 4.794 -6.571 -4.097 1.00 0.00 C ATOM 196 O LEU A 15 5.424 -5.884 -4.896 1.00 0.00 O ATOM 197 CB LEU A 15 5.824 -8.733 -3.295 1.00 0.00 C ATOM 198 CG LEU A 15 6.959 -9.393 -2.485 1.00 0.00 C ATOM 199 CD1 LEU A 15 8.328 -8.777 -2.801 1.00 0.00 C ATOM 200 CD2 LEU A 15 6.718 -9.381 -0.972 1.00 0.00 C ATOM 0 H LEU A 15 4.393 -8.068 -1.387 1.00 0.00 H new ATOM 0 HA LEU A 15 6.481 -6.756 -2.794 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.913 -9.313 -3.149 1.00 0.00 H new ATOM 0 HB3 LEU A 15 6.074 -8.794 -4.354 1.00 0.00 H new ATOM 0 HG LEU A 15 6.960 -10.435 -2.804 1.00 0.00 H new ATOM 0 HD11 LEU A 15 9.096 -9.273 -2.208 1.00 0.00 H new ATOM 0 HD12 LEU A 15 8.549 -8.905 -3.861 1.00 0.00 H new ATOM 0 HD13 LEU A 15 8.313 -7.714 -2.560 1.00 0.00 H new ATOM 0 HD21 LEU A 15 7.556 -9.861 -0.466 1.00 0.00 H new ATOM 0 HD22 LEU A 15 6.627 -8.351 -0.626 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.799 -9.922 -0.746 1.00 0.00 H new ATOM 211 N THR A 16 3.469 -6.756 -4.190 1.00 0.00 N ATOM 212 CA THR A 16 2.654 -6.162 -5.251 1.00 0.00 C ATOM 213 C THR A 16 1.458 -5.396 -4.677 1.00 0.00 C ATOM 214 O THR A 16 0.344 -5.925 -4.630 1.00 0.00 O ATOM 215 CB THR A 16 2.197 -7.257 -6.229 1.00 0.00 C ATOM 216 OG1 THR A 16 3.294 -8.058 -6.617 1.00 0.00 O ATOM 217 CG2 THR A 16 1.604 -6.629 -7.495 1.00 0.00 C ATOM 0 H THR A 16 2.936 -7.322 -3.530 1.00 0.00 H new ATOM 0 HA THR A 16 3.264 -5.439 -5.793 1.00 0.00 H new ATOM 0 HB THR A 16 1.447 -7.863 -5.721 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.989 -8.752 -7.238 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.285 -7.417 -8.177 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.746 -6.012 -7.228 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.358 -6.011 -7.982 1.00 0.00 H new ATOM 225 N PRO A 17 1.659 -4.156 -4.216 1.00 0.00 N ATOM 226 CA PRO A 17 0.569 -3.353 -3.729 1.00 0.00 C ATOM 227 C PRO A 17 -0.424 -2.912 -4.801 1.00 0.00 C ATOM 228 O PRO A 17 -0.097 -2.873 -5.986 1.00 0.00 O ATOM 229 CB PRO A 17 1.180 -2.201 -2.937 1.00 0.00 C ATOM 230 CG PRO A 17 2.681 -2.311 -3.118 1.00 0.00 C ATOM 231 CD PRO A 17 2.814 -3.760 -3.456 1.00 0.00 C ATOM 0 HA PRO A 17 -0.063 -3.958 -3.079 1.00 0.00 H new ATOM 0 HB2 PRO A 17 0.814 -1.241 -3.301 1.00 0.00 H new ATOM 0 HB3 PRO A 17 0.909 -2.267 -1.883 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.050 -1.665 -3.914 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.227 -2.045 -2.213 1.00 0.00 H new ATOM 0 HD2 PRO A 17 3.724 -3.934 -4.030 1.00 0.00 H new ATOM 0 HD3 PRO A 17 2.892 -4.356 -2.547 1.00 0.00 H new ATOM 236 N ASP A 18 -1.638 -2.583 -4.357 1.00 0.00 N ATOM 237 CA ASP A 18 -2.684 -1.969 -5.157 1.00 0.00 C ATOM 238 C ASP A 18 -2.438 -0.462 -5.100 1.00 0.00 C ATOM 239 O ASP A 18 -2.169 0.173 -6.116 1.00 0.00 O ATOM 240 CB ASP A 18 -4.063 -2.351 -4.580 1.00 0.00 C ATOM 241 CG ASP A 18 -5.218 -2.189 -5.562 1.00 0.00 C ATOM 242 OD1 ASP A 18 -5.140 -2.771 -6.662 1.00 0.00 O ATOM 243 OD2 ASP A 18 -6.208 -1.519 -5.187 1.00 0.00 O ATOM 0 H ASP A 18 -1.925 -2.746 -3.392 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.670 -2.309 -6.192 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.029 -3.387 -4.244 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.259 -1.737 -3.701 1.00 0.00 H new ATOM 247 N ARG A 19 -2.524 0.117 -3.894 1.00 0.00 N ATOM 248 CA ARG A 19 -2.366 1.542 -3.668 1.00 0.00 C ATOM 249 C ARG A 19 -2.092 1.786 -2.190 1.00 0.00 C ATOM 250 O ARG A 19 -2.591 1.052 -1.342 1.00 0.00 O ATOM 251 CB ARG A 19 -3.654 2.299 -4.047 1.00 0.00 C ATOM 252 CG ARG A 19 -4.915 1.444 -4.033 1.00 0.00 C ATOM 253 CD ARG A 19 -6.169 2.066 -4.658 1.00 0.00 C ATOM 254 NE ARG A 19 -7.051 0.953 -5.023 1.00 0.00 N ATOM 255 CZ ARG A 19 -7.824 0.876 -6.110 1.00 0.00 C ATOM 256 NH1 ARG A 19 -8.333 1.983 -6.659 1.00 0.00 N ATOM 257 NH2 ARG A 19 -8.043 -0.332 -6.633 1.00 0.00 N ATOM 0 H ARG A 19 -2.709 -0.410 -3.040 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.540 1.899 -4.283 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.787 3.132 -3.357 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.530 2.726 -5.042 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.701 0.511 -4.554 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -5.141 1.186 -2.998 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.662 2.736 -3.953 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.911 2.660 -5.535 1.00 0.00 H new ATOM 0 HE ARG A 19 -7.077 0.159 -4.384 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.132 2.895 -6.248 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -8.922 1.916 -7.489 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -7.625 -1.157 -6.203 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -8.628 -0.430 -7.463 1.00 0.00 H new ATOM 268 N CYS A 20 -1.424 2.897 -1.884 1.00 0.00 N ATOM 269 CA CYS A 20 -1.711 3.599 -0.642 1.00 0.00 C ATOM 270 C CYS A 20 -2.937 4.459 -0.927 1.00 0.00 C ATOM 271 O CYS A 20 -2.887 5.314 -1.811 1.00 0.00 O ATOM 272 CB CYS A 20 -0.534 4.461 -0.197 1.00 0.00 C ATOM 273 SG CYS A 20 -0.880 5.320 1.356 1.00 0.00 S ATOM 0 H CYS A 20 -0.699 3.319 -2.464 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.890 2.896 0.172 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.350 3.835 -0.077 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.304 5.191 -0.973 1.00 0.00 H new ATOM 277 N SER A 21 -4.071 4.173 -0.293 1.00 0.00 N ATOM 278 CA SER A 21 -5.335 4.819 -0.591 1.00 0.00 C ATOM 279 C SER A 21 -6.254 4.636 0.610 1.00 0.00 C ATOM 280 O SER A 21 -6.174 3.613 1.278 1.00 0.00 O ATOM 281 CB SER A 21 -5.913 4.209 -1.877 1.00 0.00 C ATOM 282 OG SER A 21 -5.405 4.933 -2.981 1.00 0.00 O ATOM 0 H SER A 21 -4.133 3.477 0.450 1.00 0.00 H new ATOM 0 HA SER A 21 -5.215 5.888 -0.765 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.639 3.157 -1.955 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.002 4.254 -1.862 1.00 0.00 H new ATOM 0 HG SER A 21 -4.473 5.183 -2.808 1.00 0.00 H new ATOM 287 N TYR A 22 -7.094 5.625 0.927 1.00 0.00 N ATOM 288 CA TYR A 22 -7.975 5.563 2.096 1.00 0.00 C ATOM 289 C TYR A 22 -7.152 5.315 3.377 1.00 0.00 C ATOM 290 O TYR A 22 -7.540 4.539 4.247 1.00 0.00 O ATOM 291 CB TYR A 22 -9.075 4.522 1.849 1.00 0.00 C ATOM 292 CG TYR A 22 -10.470 4.846 2.361 1.00 0.00 C ATOM 293 CD1 TYR A 22 -10.673 5.331 3.669 1.00 0.00 C ATOM 294 CD2 TYR A 22 -11.586 4.577 1.544 1.00 0.00 C ATOM 295 CE1 TYR A 22 -11.977 5.561 4.142 1.00 0.00 C ATOM 296 CE2 TYR A 22 -12.888 4.802 2.021 1.00 0.00 C ATOM 297 CZ TYR A 22 -13.083 5.292 3.323 1.00 0.00 C ATOM 298 OH TYR A 22 -14.343 5.505 3.796 1.00 0.00 O ATOM 0 H TYR A 22 -7.182 6.485 0.385 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.476 6.519 2.250 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -9.142 4.350 0.775 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.759 3.583 2.303 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -9.825 5.526 4.309 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -11.439 4.195 0.544 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -12.127 5.946 5.140 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -13.738 4.598 1.387 1.00 0.00 H new ATOM 0 HH TYR A 22 -14.996 5.270 3.104 1.00 0.00 H new ATOM 307 N GLY A 23 -5.969 5.938 3.467 1.00 0.00 N ATOM 308 CA GLY A 23 -5.028 5.762 4.571 1.00 0.00 C ATOM 309 C GLY A 23 -4.600 4.305 4.803 1.00 0.00 C ATOM 310 O GLY A 23 -4.046 3.979 5.854 1.00 0.00 O ATOM 0 H GLY A 23 -5.637 6.591 2.757 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.140 6.364 4.377 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.481 6.147 5.485 1.00 0.00 H new ATOM 314 N THR A 24 -4.847 3.440 3.818 1.00 0.00 N ATOM 315 CA THR A 24 -4.676 2.002 3.878 1.00 0.00 C ATOM 316 C THR A 24 -3.710 1.618 2.763 1.00 0.00 C ATOM 317 O THR A 24 -3.856 2.100 1.640 1.00 0.00 O ATOM 318 CB THR A 24 -6.051 1.338 3.689 1.00 0.00 C ATOM 319 OG1 THR A 24 -6.956 1.831 4.657 1.00 0.00 O ATOM 320 CG2 THR A 24 -5.996 -0.187 3.819 1.00 0.00 C ATOM 0 H THR A 24 -5.191 3.750 2.909 1.00 0.00 H new ATOM 0 HA THR A 24 -4.272 1.672 4.835 1.00 0.00 H new ATOM 0 HB THR A 24 -6.379 1.582 2.679 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.173 2.765 4.456 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.994 -0.601 3.676 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.324 -0.593 3.063 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.631 -0.455 4.810 1.00 0.00 H new ATOM 328 N CYS A 25 -2.718 0.774 3.053 1.00 0.00 N ATOM 329 CA CYS A 25 -1.875 0.222 2.001 1.00 0.00 C ATOM 330 C CYS A 25 -2.590 -1.028 1.471 1.00 0.00 C ATOM 331 O CYS A 25 -2.487 -2.131 1.998 1.00 0.00 O ATOM 332 CB CYS A 25 -0.404 0.119 2.441 1.00 0.00 C ATOM 333 SG CYS A 25 0.378 -1.484 2.563 1.00 0.00 S ATOM 0 H CYS A 25 -2.484 0.463 3.996 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.759 0.877 1.137 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.186 0.716 1.745 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.323 0.595 3.418 1.00 0.00 H new ATOM 337 N TYR A 26 -3.436 -0.804 0.466 1.00 0.00 N ATOM 338 CA TYR A 26 -4.174 -1.842 -0.229 1.00 0.00 C ATOM 339 C TYR A 26 -3.175 -2.666 -1.026 1.00 0.00 C ATOM 340 O TYR A 26 -2.363 -2.074 -1.739 1.00 0.00 O ATOM 341 CB TYR A 26 -5.176 -1.181 -1.182 1.00 0.00 C ATOM 342 CG TYR A 26 -6.429 -0.666 -0.506 1.00 0.00 C ATOM 343 CD1 TYR A 26 -7.457 -1.570 -0.181 1.00 0.00 C ATOM 344 CD2 TYR A 26 -6.604 0.707 -0.262 1.00 0.00 C ATOM 345 CE1 TYR A 26 -8.661 -1.102 0.374 1.00 0.00 C ATOM 346 CE2 TYR A 26 -7.832 1.178 0.235 1.00 0.00 C ATOM 347 CZ TYR A 26 -8.847 0.273 0.584 1.00 0.00 C ATOM 348 OH TYR A 26 -10.017 0.726 1.116 1.00 0.00 O ATOM 0 H TYR A 26 -3.628 0.132 0.108 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.713 -2.479 0.473 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.684 -0.352 -1.690 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -5.460 -1.901 -1.949 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.321 -2.627 -0.358 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.797 1.398 -0.456 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -9.442 -1.800 0.638 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.995 2.240 0.349 1.00 0.00 H new ATOM 0 HH TYR A 26 -9.983 1.702 1.197 1.00 0.00 H new ATOM 357 N CYS A 27 -3.236 -4.002 -0.933 1.00 0.00 N ATOM 358 CA CYS A 27 -2.343 -4.883 -1.674 1.00 0.00 C ATOM 359 C CYS A 27 -3.076 -5.582 -2.812 1.00 0.00 C ATOM 360 O CYS A 27 -4.242 -5.941 -2.666 1.00 0.00 O ATOM 361 CB CYS A 27 -1.538 -5.821 -0.768 1.00 0.00 C ATOM 362 SG CYS A 27 -0.656 -4.938 0.534 1.00 0.00 S ATOM 0 H CYS A 27 -3.906 -4.494 -0.342 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.583 -4.260 -2.145 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -2.211 -6.550 -0.316 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.823 -6.379 -1.372 1.00 0.00 H new