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= 0.0539 K(o=0.054,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 25:sc= 0.881 USER MOD Single : A 11 GLN : amide:sc= 1.06 K(o=1.1,f=-7.7!) USER MOD Single : A 12 GLN : amide:sc= 1.16 K(o=1.2,f=-1.2) USER MOD Single : A 13 TYR OH : rot -144:sc= 1.23 USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.175 USER MOD Single : A 21 SER OG : rot 26:sc= 0.461 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 70:sc= 1.02 USER MOD Single : A 26 TYR OH : rot 180:sc= 0.622 USER MOD ----------------------------------------------------------------- ATOM 28 N GLN A 3 -1.632 4.029 7.512 1.00 0.00 N ATOM 29 CA GLN A 3 -0.782 2.853 7.340 1.00 0.00 C ATOM 30 C GLN A 3 0.465 3.242 6.545 1.00 0.00 C ATOM 31 O GLN A 3 1.567 2.772 6.825 1.00 0.00 O ATOM 32 CB GLN A 3 -1.514 1.748 6.574 1.00 0.00 C ATOM 33 CG GLN A 3 -2.628 1.105 7.398 1.00 0.00 C ATOM 34 CD GLN A 3 -3.232 -0.073 6.738 1.00 0.00 C ATOM 35 OE1 GLN A 3 -2.883 -0.500 5.641 1.00 0.00 O ATOM 36 NE2 GLN A 3 -4.154 -0.607 7.506 1.00 0.00 N ATOM 0 HA GLN A 3 -0.514 2.483 8.330 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -1.937 2.163 5.659 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -0.798 0.982 6.276 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -2.229 0.806 8.367 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -3.405 1.846 7.588 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -4.378 -0.181 8.405 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -4.646 -1.448 7.203 1.00 0.00 H new ATOM 43 N CYS A 4 0.249 4.076 5.525 1.00 0.00 N ATOM 44 CA CYS A 4 1.226 4.496 4.542 1.00 0.00 C ATOM 45 C CYS A 4 1.162 6.004 4.367 1.00 0.00 C ATOM 46 O CYS A 4 0.119 6.621 4.594 1.00 0.00 O ATOM 47 CB CYS A 4 0.929 3.819 3.199 1.00 0.00 C ATOM 48 SG CYS A 4 -0.809 3.851 2.673 1.00 0.00 S ATOM 0 H CYS A 4 -0.667 4.495 5.362 1.00 0.00 H new ATOM 0 HA CYS A 4 2.221 4.211 4.883 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.532 4.300 2.429 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.254 2.780 3.256 1.00 0.00 H new ATOM 52 N GLN A 5 2.289 6.572 3.939 1.00 0.00 N ATOM 53 CA GLN A 5 2.395 7.926 3.420 1.00 0.00 C ATOM 54 C GLN A 5 1.918 7.977 1.965 1.00 0.00 C ATOM 55 O GLN A 5 1.251 8.925 1.559 1.00 0.00 O ATOM 56 CB GLN A 5 3.853 8.385 3.535 1.00 0.00 C ATOM 57 CG GLN A 5 3.912 9.915 3.569 1.00 0.00 C ATOM 58 CD GLN A 5 5.328 10.436 3.348 1.00 0.00 C ATOM 59 OE1 GLN A 5 5.565 11.259 2.471 1.00 0.00 O ATOM 60 NE2 GLN A 5 6.287 9.957 4.134 1.00 0.00 N ATOM 0 H GLN A 5 3.183 6.080 3.946 1.00 0.00 H new ATOM 0 HA GLN A 5 1.760 8.596 4.000 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.303 7.974 4.439 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.431 8.008 2.691 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.252 10.321 2.802 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.540 10.271 4.530 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.061 9.273 4.856 1.00 0.00 H new ATOM 0 HE22 GLN A 5 7.249 10.274 4.015 1.00 0.00 H new ATOM 67 N SER A 6 2.312 6.986 1.162 1.00 0.00 N ATOM 68 CA SER A 6 2.087 6.907 -0.278 1.00 0.00 C ATOM 69 C SER A 6 2.403 5.472 -0.706 1.00 0.00 C ATOM 70 O SER A 6 2.860 4.681 0.115 1.00 0.00 O ATOM 71 CB SER A 6 2.994 7.909 -1.008 1.00 0.00 C ATOM 72 OG SER A 6 2.515 9.229 -0.865 1.00 0.00 O ATOM 0 H SER A 6 2.822 6.178 1.519 1.00 0.00 H new ATOM 0 HA SER A 6 1.056 7.158 -0.529 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.007 7.842 -0.612 1.00 0.00 H new ATOM 0 HB3 SER A 6 3.048 7.651 -2.066 1.00 0.00 H new ATOM 0 HG SER A 6 1.978 9.296 -0.048 1.00 0.00 H new ATOM 77 N VAL A 7 2.180 5.110 -1.972 1.00 0.00 N ATOM 78 CA VAL A 7 2.396 3.756 -2.451 1.00 0.00 C ATOM 79 C VAL A 7 3.822 3.256 -2.165 1.00 0.00 C ATOM 80 O VAL A 7 4.014 2.091 -1.828 1.00 0.00 O ATOM 81 CB VAL A 7 1.990 3.705 -3.933 1.00 0.00 C ATOM 82 CG1 VAL A 7 2.983 4.397 -4.872 1.00 0.00 C ATOM 83 CG2 VAL A 7 1.797 2.256 -4.353 1.00 0.00 C ATOM 0 H VAL A 7 1.844 5.753 -2.689 1.00 0.00 H new ATOM 0 HA VAL A 7 1.767 3.054 -1.903 1.00 0.00 H new ATOM 0 HB VAL A 7 1.057 4.261 -4.022 1.00 0.00 H new ATOM 0 HG11 VAL A 7 2.627 4.319 -5.899 1.00 0.00 H new ATOM 0 HG12 VAL A 7 3.071 5.448 -4.598 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.958 3.917 -4.788 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.509 2.217 -5.404 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.729 1.709 -4.212 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.014 1.802 -3.745 1.00 0.00 H new ATOM 93 N ARG A 8 4.813 4.151 -2.248 1.00 0.00 N ATOM 94 CA ARG A 8 6.196 3.873 -1.862 1.00 0.00 C ATOM 95 C ARG A 8 6.291 3.279 -0.452 1.00 0.00 C ATOM 96 O ARG A 8 7.142 2.430 -0.204 1.00 0.00 O ATOM 97 CB ARG A 8 7.062 5.140 -1.965 1.00 0.00 C ATOM 98 CG ARG A 8 7.603 5.410 -3.377 1.00 0.00 C ATOM 99 CD ARG A 8 6.508 5.729 -4.399 1.00 0.00 C ATOM 100 NE ARG A 8 7.078 6.232 -5.661 1.00 0.00 N ATOM 101 CZ ARG A 8 7.356 5.511 -6.764 1.00 0.00 C ATOM 102 NH1 ARG A 8 7.195 4.185 -6.781 1.00 0.00 N ATOM 103 NH2 ARG A 8 7.799 6.134 -7.862 1.00 0.00 N ATOM 0 H ARG A 8 4.672 5.101 -2.590 1.00 0.00 H new ATOM 0 HA ARG A 8 6.577 3.129 -2.562 1.00 0.00 H new ATOM 0 HB2 ARG A 8 6.473 5.998 -1.642 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.902 5.052 -1.275 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.305 6.243 -3.336 1.00 0.00 H new ATOM 0 HG3 ARG A 8 8.163 4.538 -3.716 1.00 0.00 H new ATOM 0 HD2 ARG A 8 5.920 4.833 -4.596 1.00 0.00 H new ATOM 0 HD3 ARG A 8 5.827 6.472 -3.984 1.00 0.00 H new ATOM 0 HE ARG A 8 7.283 7.230 -5.704 1.00 0.00 H new ATOM 0 HH11 ARG A 8 6.856 3.702 -5.949 1.00 0.00 H new ATOM 0 HH12 ARG A 8 7.411 3.656 -7.626 1.00 0.00 H new ATOM 0 HH21 ARG A 8 7.923 7.146 -7.859 1.00 0.00 H new ATOM 0 HH22 ARG A 8 8.012 5.597 -8.702 1.00 0.00 H new ATOM 114 N ASP A 9 5.421 3.699 0.471 1.00 0.00 N ATOM 115 CA ASP A 9 5.367 3.089 1.789 1.00 0.00 C ATOM 116 C ASP A 9 4.959 1.631 1.627 1.00 0.00 C ATOM 117 O ASP A 9 5.648 0.709 2.067 1.00 0.00 O ATOM 118 CB ASP A 9 4.355 3.819 2.684 1.00 0.00 C ATOM 119 CG ASP A 9 4.897 4.095 4.070 1.00 0.00 C ATOM 120 OD1 ASP A 9 5.624 3.222 4.592 1.00 0.00 O ATOM 121 OD2 ASP A 9 4.539 5.184 4.571 1.00 0.00 O ATOM 0 H ASP A 9 4.751 4.454 0.325 1.00 0.00 H new ATOM 0 HA ASP A 9 6.346 3.158 2.263 1.00 0.00 H new ATOM 0 HB2 ASP A 9 4.073 4.761 2.214 1.00 0.00 H new ATOM 0 HB3 ASP A 9 3.448 3.219 2.765 1.00 0.00 H new ATOM 125 N CYS A 10 3.836 1.392 0.937 1.00 0.00 N ATOM 126 CA CYS A 10 3.442 0.010 0.738 1.00 0.00 C ATOM 127 C CYS A 10 4.551 -0.796 0.076 1.00 0.00 C ATOM 128 O CYS A 10 4.671 -1.977 0.361 1.00 0.00 O ATOM 129 CB CYS A 10 2.120 -0.237 0.011 1.00 0.00 C ATOM 130 SG CYS A 10 1.155 -1.591 0.740 1.00 0.00 S ATOM 0 H CYS A 10 3.222 2.098 0.532 1.00 0.00 H new ATOM 0 HA CYS A 10 3.264 -0.335 1.757 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.525 0.676 0.028 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.324 -0.465 -1.035 1.00 0.00 H new ATOM 134 N GLN A 11 5.356 -0.195 -0.808 1.00 0.00 N ATOM 135 CA GLN A 11 6.447 -0.921 -1.446 1.00 0.00 C ATOM 136 C GLN A 11 7.411 -1.540 -0.418 1.00 0.00 C ATOM 137 O GLN A 11 7.973 -2.595 -0.700 1.00 0.00 O ATOM 138 CB GLN A 11 7.198 -0.059 -2.468 1.00 0.00 C ATOM 139 CG GLN A 11 6.332 0.278 -3.689 1.00 0.00 C ATOM 140 CD GLN A 11 7.078 1.169 -4.679 1.00 0.00 C ATOM 141 OE1 GLN A 11 6.669 2.295 -4.959 1.00 0.00 O ATOM 142 NE2 GLN A 11 8.189 0.679 -5.221 1.00 0.00 N ATOM 0 H GLN A 11 5.270 0.781 -1.092 1.00 0.00 H new ATOM 0 HA GLN A 11 5.988 -1.743 -1.995 1.00 0.00 H new ATOM 0 HB2 GLN A 11 7.526 0.865 -1.991 1.00 0.00 H new ATOM 0 HB3 GLN A 11 8.095 -0.585 -2.795 1.00 0.00 H new ATOM 0 HG2 GLN A 11 6.028 -0.643 -4.186 1.00 0.00 H new ATOM 0 HG3 GLN A 11 5.421 0.779 -3.362 1.00 0.00 H new ATOM 0 HE21 GLN A 11 8.507 -0.258 -4.973 1.00 0.00 H new ATOM 0 HE22 GLN A 11 8.723 1.240 -5.885 1.00 0.00 H new ATOM 149 N GLN A 12 7.617 -0.932 0.762 1.00 0.00 N ATOM 150 CA GLN A 12 8.384 -1.568 1.808 1.00 0.00 C ATOM 151 C GLN A 12 7.544 -2.614 2.557 1.00 0.00 C ATOM 152 O GLN A 12 8.076 -3.649 2.952 1.00 0.00 O ATOM 153 CB GLN A 12 9.058 -0.525 2.703 1.00 0.00 C ATOM 154 CG GLN A 12 8.154 0.539 3.318 1.00 0.00 C ATOM 155 CD GLN A 12 8.804 1.308 4.467 1.00 0.00 C ATOM 156 OE1 GLN A 12 9.958 1.073 4.810 1.00 0.00 O ATOM 157 NE2 GLN A 12 8.080 2.241 5.079 1.00 0.00 N ATOM 0 H GLN A 12 7.259 -0.007 1.000 1.00 0.00 H new ATOM 0 HA GLN A 12 9.202 -2.134 1.361 1.00 0.00 H new ATOM 0 HB2 GLN A 12 9.566 -1.049 3.513 1.00 0.00 H new ATOM 0 HB3 GLN A 12 9.827 -0.021 2.118 1.00 0.00 H new ATOM 0 HG2 GLN A 12 7.858 1.245 2.542 1.00 0.00 H new ATOM 0 HG3 GLN A 12 7.243 0.063 3.680 1.00 0.00 H new ATOM 0 HE21 GLN A 12 7.122 2.422 4.779 1.00 0.00 H new ATOM 0 HE22 GLN A 12 8.483 2.776 5.848 1.00 0.00 H new ATOM 164 N TYR A 13 6.238 -2.384 2.737 1.00 0.00 N ATOM 165 CA TYR A 13 5.370 -3.376 3.382 1.00 0.00 C ATOM 166 C TYR A 13 5.129 -4.640 2.531 1.00 0.00 C ATOM 167 O TYR A 13 4.868 -5.703 3.088 1.00 0.00 O ATOM 168 CB TYR A 13 4.016 -2.757 3.757 1.00 0.00 C ATOM 169 CG TYR A 13 4.012 -1.787 4.928 1.00 0.00 C ATOM 170 CD1 TYR A 13 3.879 -2.281 6.240 1.00 0.00 C ATOM 171 CD2 TYR A 13 3.926 -0.401 4.705 1.00 0.00 C ATOM 172 CE1 TYR A 13 3.592 -1.402 7.300 1.00 0.00 C ATOM 173 CE2 TYR A 13 3.635 0.476 5.762 1.00 0.00 C ATOM 174 CZ TYR A 13 3.435 -0.028 7.054 1.00 0.00 C ATOM 175 OH TYR A 13 3.004 0.796 8.049 1.00 0.00 O ATOM 0 H TYR A 13 5.763 -1.529 2.448 1.00 0.00 H new ATOM 0 HA TYR A 13 5.906 -3.688 4.278 1.00 0.00 H new ATOM 0 HB2 TYR A 13 3.625 -2.237 2.882 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.322 -3.567 3.983 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.998 -3.337 6.433 1.00 0.00 H new ATOM 0 HD2 TYR A 13 4.085 -0.008 3.712 1.00 0.00 H new ATOM 0 HE1 TYR A 13 3.492 -1.784 8.305 1.00 0.00 H new ATOM 0 HE2 TYR A 13 3.565 1.538 5.579 1.00 0.00 H new ATOM 0 HH TYR A 13 2.423 1.489 7.671 1.00 0.00 H new ATOM 184 N CYS A 14 5.131 -4.530 1.198 1.00 0.00 N ATOM 185 CA CYS A 14 4.554 -5.503 0.271 1.00 0.00 C ATOM 186 C CYS A 14 5.366 -5.526 -1.016 1.00 0.00 C ATOM 187 O CYS A 14 5.712 -4.478 -1.553 1.00 0.00 O ATOM 188 CB CYS A 14 3.108 -5.109 -0.078 1.00 0.00 C ATOM 189 SG CYS A 14 1.871 -5.584 1.153 1.00 0.00 S ATOM 0 H CYS A 14 5.550 -3.732 0.721 1.00 0.00 H new ATOM 0 HA CYS A 14 4.567 -6.484 0.746 1.00 0.00 H new ATOM 0 HB2 CYS A 14 3.065 -4.029 -0.217 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.843 -5.564 -1.032 1.00 0.00 H new ATOM 193 N LEU A 15 5.611 -6.724 -1.554 1.00 0.00 N ATOM 194 CA LEU A 15 6.334 -6.892 -2.806 1.00 0.00 C ATOM 195 C LEU A 15 5.519 -6.402 -4.009 1.00 0.00 C ATOM 196 O LEU A 15 6.090 -6.092 -5.054 1.00 0.00 O ATOM 197 CB LEU A 15 6.769 -8.346 -2.989 1.00 0.00 C ATOM 198 CG LEU A 15 7.963 -8.690 -2.079 1.00 0.00 C ATOM 199 CD1 LEU A 15 7.527 -9.150 -0.685 1.00 0.00 C ATOM 200 CD2 LEU A 15 8.799 -9.768 -2.763 1.00 0.00 C ATOM 0 H LEU A 15 5.311 -7.602 -1.129 1.00 0.00 H new ATOM 0 HA LEU A 15 7.228 -6.271 -2.753 1.00 0.00 H new ATOM 0 HB2 LEU A 15 5.934 -9.009 -2.763 1.00 0.00 H new ATOM 0 HB3 LEU A 15 7.041 -8.519 -4.030 1.00 0.00 H new ATOM 0 HG LEU A 15 8.554 -7.786 -1.930 1.00 0.00 H new ATOM 0 HD11 LEU A 15 8.408 -9.379 -0.085 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.956 -8.357 -0.202 1.00 0.00 H new ATOM 0 HD13 LEU A 15 6.906 -10.042 -0.774 1.00 0.00 H new ATOM 0 HD21 LEU A 15 9.650 -10.024 -2.132 1.00 0.00 H new ATOM 0 HD22 LEU A 15 8.187 -10.655 -2.924 1.00 0.00 H new ATOM 0 HD23 LEU A 15 9.158 -9.396 -3.722 1.00 0.00 H new ATOM 211 N THR A 16 4.185 -6.360 -3.908 1.00 0.00 N ATOM 212 CA THR A 16 3.339 -5.872 -4.997 1.00 0.00 C ATOM 213 C THR A 16 2.072 -5.194 -4.463 1.00 0.00 C ATOM 214 O THR A 16 0.980 -5.771 -4.501 1.00 0.00 O ATOM 215 CB THR A 16 3.028 -7.010 -5.983 1.00 0.00 C ATOM 216 OG1 THR A 16 4.213 -7.709 -6.312 1.00 0.00 O ATOM 217 CG2 THR A 16 2.429 -6.450 -7.275 1.00 0.00 C ATOM 0 H THR A 16 3.670 -6.659 -3.080 1.00 0.00 H new ATOM 0 HA THR A 16 3.886 -5.105 -5.545 1.00 0.00 H new ATOM 0 HB THR A 16 2.316 -7.682 -5.505 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.003 -8.432 -6.939 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.215 -7.269 -7.962 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.506 -5.917 -7.047 1.00 0.00 H new ATOM 0 HG23 THR A 16 3.139 -5.765 -7.738 1.00 0.00 H new ATOM 225 N PRO A 17 2.202 -3.963 -3.951 1.00 0.00 N ATOM 226 CA PRO A 17 1.078 -3.211 -3.480 1.00 0.00 C ATOM 227 C PRO A 17 0.097 -2.877 -4.602 1.00 0.00 C ATOM 228 O PRO A 17 0.468 -2.787 -5.770 1.00 0.00 O ATOM 229 CB PRO A 17 1.639 -1.992 -2.753 1.00 0.00 C ATOM 230 CG PRO A 17 3.138 -1.982 -2.988 1.00 0.00 C ATOM 231 CD PRO A 17 3.386 -3.418 -3.337 1.00 0.00 C ATOM 0 HA PRO A 17 0.474 -3.794 -2.785 1.00 0.00 H new ATOM 0 HB2 PRO A 17 1.184 -1.076 -3.130 1.00 0.00 H new ATOM 0 HB3 PRO A 17 1.417 -2.043 -1.687 1.00 0.00 H new ATOM 0 HG2 PRO A 17 3.424 -1.307 -3.795 1.00 0.00 H new ATOM 0 HG3 PRO A 17 3.692 -1.672 -2.102 1.00 0.00 H new ATOM 0 HD2 PRO A 17 4.234 -3.499 -4.017 1.00 0.00 H new ATOM 0 HD3 PRO A 17 3.640 -3.985 -2.441 1.00 0.00 H new ATOM 236 N ASP A 18 -1.163 -2.703 -4.215 1.00 0.00 N ATOM 237 CA ASP A 18 -2.228 -2.184 -5.042 1.00 0.00 C ATOM 238 C ASP A 18 -2.119 -0.665 -4.993 1.00 0.00 C ATOM 239 O ASP A 18 -1.896 -0.015 -6.011 1.00 0.00 O ATOM 240 CB ASP A 18 -3.574 -2.688 -4.490 1.00 0.00 C ATOM 241 CG ASP A 18 -4.770 -2.382 -5.381 1.00 0.00 C ATOM 242 OD1 ASP A 18 -4.599 -2.415 -6.617 1.00 0.00 O ATOM 243 OD2 ASP A 18 -5.854 -2.117 -4.806 1.00 0.00 O ATOM 0 H ASP A 18 -1.475 -2.933 -3.272 1.00 0.00 H new ATOM 0 HA ASP A 18 -2.157 -2.518 -6.077 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -3.512 -3.766 -4.342 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -3.742 -2.241 -3.510 1.00 0.00 H new ATOM 247 N ARG A 19 -2.263 -0.093 -3.790 1.00 0.00 N ATOM 248 CA ARG A 19 -2.250 1.344 -3.600 1.00 0.00 C ATOM 249 C ARG A 19 -2.014 1.654 -2.129 1.00 0.00 C ATOM 250 O ARG A 19 -2.465 0.915 -1.262 1.00 0.00 O ATOM 251 CB ARG A 19 -3.598 1.967 -4.010 1.00 0.00 C ATOM 252 CG ARG A 19 -4.768 0.995 -3.986 1.00 0.00 C ATOM 253 CD ARG A 19 -6.105 1.477 -4.560 1.00 0.00 C ATOM 254 NE ARG A 19 -6.952 0.288 -4.636 1.00 0.00 N ATOM 255 CZ ARG A 19 -7.938 -0.082 -3.814 1.00 0.00 C ATOM 256 NH1 ARG A 19 -8.743 0.819 -3.242 1.00 0.00 N ATOM 257 NH2 ARG A 19 -8.067 -1.388 -3.578 1.00 0.00 N ATOM 0 H ARG A 19 -2.391 -0.623 -2.928 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.456 1.761 -4.220 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -3.818 2.800 -3.342 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -3.504 2.380 -5.014 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.472 0.099 -4.532 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.935 0.696 -2.951 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -6.554 2.238 -3.922 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -5.970 1.926 -5.544 1.00 0.00 H new ATOM 0 HE ARG A 19 -6.766 -0.340 -5.418 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -8.611 1.813 -3.430 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -9.489 0.513 -2.618 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -7.429 -2.051 -4.018 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -8.804 -1.724 -2.958 1.00 0.00 H new ATOM 268 N CYS A 20 -1.437 2.824 -1.863 1.00 0.00 N ATOM 269 CA CYS A 20 -1.770 3.547 -0.647 1.00 0.00 C ATOM 270 C CYS A 20 -3.075 4.276 -0.948 1.00 0.00 C ATOM 271 O CYS A 20 -3.102 5.139 -1.824 1.00 0.00 O ATOM 272 CB CYS A 20 -0.654 4.518 -0.273 1.00 0.00 C ATOM 273 SG CYS A 20 -0.948 5.390 1.282 1.00 0.00 S ATOM 0 H CYS A 20 -0.750 3.281 -2.463 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.883 2.879 0.207 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.285 3.969 -0.201 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.536 5.249 -1.073 1.00 0.00 H new ATOM 277 N SER A 21 -4.187 3.854 -0.349 1.00 0.00 N ATOM 278 CA SER A 21 -5.501 4.370 -0.668 1.00 0.00 C ATOM 279 C SER A 21 -6.417 4.162 0.531 1.00 0.00 C ATOM 280 O SER A 21 -6.300 3.153 1.216 1.00 0.00 O ATOM 281 CB SER A 21 -6.023 3.682 -1.938 1.00 0.00 C ATOM 282 OG SER A 21 -5.553 4.425 -3.046 1.00 0.00 O ATOM 0 H SER A 21 -4.193 3.138 0.377 1.00 0.00 H new ATOM 0 HA SER A 21 -5.463 5.440 -0.873 1.00 0.00 H new ATOM 0 HB2 SER A 21 -5.670 2.652 -1.989 1.00 0.00 H new ATOM 0 HB3 SER A 21 -7.112 3.646 -1.935 1.00 0.00 H new ATOM 0 HG SER A 21 -4.730 4.896 -2.799 1.00 0.00 H new ATOM 287 N TYR A 22 -7.300 5.123 0.815 1.00 0.00 N ATOM 288 CA TYR A 22 -8.167 5.092 1.990 1.00 0.00 C ATOM 289 C TYR A 22 -7.345 4.857 3.269 1.00 0.00 C ATOM 290 O TYR A 22 -7.689 4.031 4.112 1.00 0.00 O ATOM 291 CB TYR A 22 -9.295 4.082 1.778 1.00 0.00 C ATOM 292 CG TYR A 22 -10.520 4.295 2.646 1.00 0.00 C ATOM 293 CD1 TYR A 22 -11.462 5.279 2.290 1.00 0.00 C ATOM 294 CD2 TYR A 22 -10.740 3.497 3.786 1.00 0.00 C ATOM 295 CE1 TYR A 22 -12.613 5.470 3.073 1.00 0.00 C ATOM 296 CE2 TYR A 22 -11.889 3.694 4.573 1.00 0.00 C ATOM 297 CZ TYR A 22 -12.824 4.681 4.216 1.00 0.00 C ATOM 298 OH TYR A 22 -13.943 4.873 4.969 1.00 0.00 O ATOM 0 H TYR A 22 -7.432 5.949 0.231 1.00 0.00 H new ATOM 0 HA TYR A 22 -8.645 6.062 2.127 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -9.600 4.115 0.732 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -8.906 3.081 1.965 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -11.300 5.888 1.413 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -10.026 2.733 4.056 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -13.336 6.223 2.796 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -12.053 3.087 5.451 1.00 0.00 H new ATOM 0 HH TYR A 22 -13.941 4.248 5.724 1.00 0.00 H new ATOM 307 N GLY A 23 -6.203 5.546 3.373 1.00 0.00 N ATOM 308 CA GLY A 23 -5.266 5.430 4.488 1.00 0.00 C ATOM 309 C GLY A 23 -4.697 4.019 4.697 1.00 0.00 C ATOM 310 O GLY A 23 -4.027 3.763 5.701 1.00 0.00 O ATOM 0 H GLY A 23 -5.901 6.215 2.665 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.439 6.121 4.325 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.768 5.745 5.403 1.00 0.00 H new ATOM 314 N THR A 24 -4.947 3.113 3.750 1.00 0.00 N ATOM 315 CA THR A 24 -4.642 1.699 3.822 1.00 0.00 C ATOM 316 C THR A 24 -3.623 1.398 2.728 1.00 0.00 C ATOM 317 O THR A 24 -3.811 1.823 1.589 1.00 0.00 O ATOM 318 CB THR A 24 -5.944 0.909 3.612 1.00 0.00 C ATOM 319 OG1 THR A 24 -6.930 1.358 4.524 1.00 0.00 O ATOM 320 CG2 THR A 24 -5.752 -0.595 3.820 1.00 0.00 C ATOM 0 H THR A 24 -5.392 3.369 2.868 1.00 0.00 H new ATOM 0 HA THR A 24 -4.226 1.415 4.789 1.00 0.00 H new ATOM 0 HB THR A 24 -6.255 1.080 2.581 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.221 2.260 4.274 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.700 -1.108 3.660 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.013 -0.969 3.111 1.00 0.00 H new ATOM 0 HG23 THR A 24 -5.406 -0.780 4.837 1.00 0.00 H new ATOM 328 N CYS A 25 -2.542 0.683 3.050 1.00 0.00 N ATOM 329 CA CYS A 25 -1.610 0.220 2.030 1.00 0.00 C ATOM 330 C CYS A 25 -2.135 -1.126 1.517 1.00 0.00 C ATOM 331 O CYS A 25 -1.837 -2.203 2.026 1.00 0.00 O ATOM 332 CB CYS A 25 -0.147 0.348 2.493 1.00 0.00 C ATOM 333 SG CYS A 25 0.875 -1.098 2.726 1.00 0.00 S ATOM 0 H CYS A 25 -2.295 0.416 4.003 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.568 0.854 1.145 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.362 0.985 1.770 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -0.158 0.887 3.440 1.00 0.00 H new ATOM 337 N TYR A 26 -3.042 -1.032 0.543 1.00 0.00 N ATOM 338 CA TYR A 26 -3.665 -2.157 -0.129 1.00 0.00 C ATOM 339 C TYR A 26 -2.592 -2.921 -0.898 1.00 0.00 C ATOM 340 O TYR A 26 -1.790 -2.278 -1.575 1.00 0.00 O ATOM 341 CB TYR A 26 -4.696 -1.619 -1.128 1.00 0.00 C ATOM 342 CG TYR A 26 -6.008 -1.152 -0.538 1.00 0.00 C ATOM 343 CD1 TYR A 26 -7.086 -2.054 -0.475 1.00 0.00 C ATOM 344 CD2 TYR A 26 -6.240 0.220 -0.336 1.00 0.00 C ATOM 345 CE1 TYR A 26 -8.403 -1.572 -0.400 1.00 0.00 C ATOM 346 CE2 TYR A 26 -7.559 0.697 -0.241 1.00 0.00 C ATOM 347 CZ TYR A 26 -8.639 -0.192 -0.320 1.00 0.00 C ATOM 348 OH TYR A 26 -9.847 0.291 -0.735 1.00 0.00 O ATOM 0 H TYR A 26 -3.370 -0.132 0.192 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.147 -2.812 0.597 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.247 -0.787 -1.670 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -4.906 -2.400 -1.859 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -6.901 -3.118 -0.484 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -5.409 0.904 -0.254 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -9.233 -2.263 -0.404 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.741 1.753 -0.107 1.00 0.00 H new ATOM 0 HH TYR A 26 -9.867 1.264 -0.620 1.00 0.00 H new ATOM 357 N CYS A 27 -2.603 -4.262 -0.840 1.00 0.00 N ATOM 358 CA CYS A 27 -1.698 -5.125 -1.588 1.00 0.00 C ATOM 359 C CYS A 27 -2.477 -6.196 -2.329 1.00 0.00 C ATOM 360 O CYS A 27 -3.485 -6.682 -1.817 1.00 0.00 O ATOM 361 CB CYS A 27 -0.636 -5.761 -0.681 1.00 0.00 C ATOM 362 SG CYS A 27 0.149 -4.634 0.484 1.00 0.00 S ATOM 0 H CYS A 27 -3.259 -4.780 -0.256 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.176 -4.502 -2.315 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.099 -6.574 -0.121 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.136 -6.206 -1.309 1.00 0.00 H new