USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 203 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 NoAdj-H: A 1 CYS H1 : A 1 CYS N : A 30 PRO C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 30 PRO C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 150:sc= 0.718 (180deg=0.278) USER MOD Single : A 4 SER OG : rot 180:sc= 0.00528 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.389 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN :FLIP amide:sc= -0.0498 F(o=-1.8!,f=-0.05) USER MOD Single : A 26 TYR OH : rot -64:sc= 0.797 USER MOD Single : A 27 ASN : amide:sc= -0.619 K(o=-0.62,f=-2.9!) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.034 3.022 -3.291 1.00 0.00 N ATOM 2 CA CYS A 1 4.388 1.618 -3.376 1.00 0.00 C ATOM 3 C CYS A 1 3.602 0.934 -4.483 1.00 0.00 C ATOM 4 O CYS A 1 2.494 1.355 -4.817 1.00 0.00 O ATOM 5 CB CYS A 1 4.129 0.944 -2.039 1.00 0.00 C ATOM 6 SG CYS A 1 4.743 1.915 -0.623 1.00 0.00 S ATOM 0 H3 CYS A 1 4.141 3.348 -2.309 1.00 0.00 H new ATOM 0 HA CYS A 1 5.448 1.533 -3.615 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.058 0.779 -1.923 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.605 -0.037 -2.034 1.00 0.00 H new ATOM 11 N ALA A 2 4.172 -0.117 -5.058 1.00 0.00 N ATOM 12 CA ALA A 2 3.514 -0.837 -6.135 1.00 0.00 C ATOM 13 C ALA A 2 2.563 -1.900 -5.599 1.00 0.00 C ATOM 14 O ALA A 2 2.531 -3.022 -6.098 1.00 0.00 O ATOM 15 CB ALA A 2 4.546 -1.459 -7.064 1.00 0.00 C ATOM 0 H ALA A 2 5.086 -0.487 -4.796 1.00 0.00 H new ATOM 0 HA ALA A 2 2.919 -0.120 -6.701 1.00 0.00 H new ATOM 0 HB1 ALA A 2 4.038 -1.995 -7.866 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.171 -0.675 -7.491 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.170 -2.154 -6.502 1.00 0.00 H new ATOM 21 N GLU A 3 1.786 -1.535 -4.589 1.00 0.00 N ATOM 22 CA GLU A 3 0.834 -2.456 -3.989 1.00 0.00 C ATOM 23 C GLU A 3 -0.391 -1.722 -3.475 1.00 0.00 C ATOM 24 O GLU A 3 -0.287 -0.646 -2.882 1.00 0.00 O ATOM 25 CB GLU A 3 1.461 -3.225 -2.821 1.00 0.00 C ATOM 26 CG GLU A 3 2.450 -4.300 -3.228 1.00 0.00 C ATOM 27 CD GLU A 3 2.930 -5.114 -2.044 1.00 0.00 C ATOM 28 OE1 GLU A 3 2.099 -5.743 -1.366 1.00 0.00 O ATOM 29 OE2 GLU A 3 4.144 -5.110 -1.777 1.00 0.00 O ATOM 0 H GLU A 3 1.797 -0.606 -4.168 1.00 0.00 H new ATOM 0 HA GLU A 3 0.542 -3.156 -4.772 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.966 -2.515 -2.166 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.664 -3.686 -2.238 1.00 0.00 H new ATOM 0 HG2 GLU A 3 1.984 -4.963 -3.957 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.306 -3.837 -3.719 1.00 0.00 H new ATOM 36 N SER A 4 -1.541 -2.335 -3.667 1.00 0.00 N ATOM 37 CA SER A 4 -2.787 -1.788 -3.182 1.00 0.00 C ATOM 38 C SER A 4 -3.282 -2.684 -2.059 1.00 0.00 C ATOM 39 O SER A 4 -3.392 -3.897 -2.226 1.00 0.00 O ATOM 40 CB SER A 4 -3.806 -1.686 -4.313 1.00 0.00 C ATOM 41 OG SER A 4 -3.593 -2.695 -5.287 1.00 0.00 O ATOM 0 H SER A 4 -1.636 -3.222 -4.161 1.00 0.00 H new ATOM 0 HA SER A 4 -2.640 -0.777 -2.803 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.814 -1.775 -3.907 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.737 -0.704 -4.781 1.00 0.00 H new ATOM 0 HG SER A 4 -4.260 -2.608 -5.999 1.00 0.00 H new ATOM 47 N CYS A 5 -3.540 -2.098 -0.908 1.00 0.00 N ATOM 48 CA CYS A 5 -3.974 -2.873 0.245 1.00 0.00 C ATOM 49 C CYS A 5 -5.483 -3.057 0.277 1.00 0.00 C ATOM 50 O CYS A 5 -6.039 -3.489 1.289 1.00 0.00 O ATOM 51 CB CYS A 5 -3.475 -2.218 1.533 1.00 0.00 C ATOM 52 SG CYS A 5 -3.807 -0.428 1.644 1.00 0.00 S ATOM 0 H CYS A 5 -3.459 -1.095 -0.742 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.538 -3.868 0.160 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.941 -2.715 2.384 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.401 -2.382 1.617 1.00 0.00 H new ATOM 57 N VAL A 6 -6.117 -2.733 -0.851 1.00 0.00 N ATOM 58 CA VAL A 6 -7.570 -2.830 -1.033 1.00 0.00 C ATOM 59 C VAL A 6 -8.196 -3.992 -0.261 1.00 0.00 C ATOM 60 O VAL A 6 -9.175 -3.804 0.464 1.00 0.00 O ATOM 61 CB VAL A 6 -7.935 -2.968 -2.528 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.443 -2.917 -2.726 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.256 -1.883 -3.349 1.00 0.00 C ATOM 0 H VAL A 6 -5.629 -2.390 -1.679 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.978 -1.902 -0.632 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.578 -3.938 -2.873 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.674 -3.016 -3.787 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.910 -3.733 -2.175 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.826 -1.965 -2.359 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.526 -1.998 -4.399 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.580 -0.904 -2.996 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.175 -1.968 -3.241 1.00 0.00 H new ATOM 73 N TYR A 7 -7.631 -5.181 -0.411 1.00 0.00 N ATOM 74 CA TYR A 7 -8.148 -6.357 0.277 1.00 0.00 C ATOM 75 C TYR A 7 -7.073 -7.067 1.093 1.00 0.00 C ATOM 76 O TYR A 7 -7.354 -8.084 1.721 1.00 0.00 O ATOM 77 CB TYR A 7 -8.728 -7.348 -0.732 1.00 0.00 C ATOM 78 CG TYR A 7 -10.200 -7.160 -1.033 1.00 0.00 C ATOM 79 CD1 TYR A 7 -10.696 -5.941 -1.479 1.00 0.00 C ATOM 80 CD2 TYR A 7 -11.094 -8.212 -0.878 1.00 0.00 C ATOM 81 CE1 TYR A 7 -12.040 -5.775 -1.758 1.00 0.00 C ATOM 82 CE2 TYR A 7 -12.438 -8.054 -1.158 1.00 0.00 C ATOM 83 CZ TYR A 7 -12.906 -6.835 -1.597 1.00 0.00 C ATOM 84 OH TYR A 7 -14.243 -6.674 -1.876 1.00 0.00 O ATOM 0 H TYR A 7 -6.818 -5.358 -1.000 1.00 0.00 H new ATOM 0 HA TYR A 7 -8.924 -6.007 0.958 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -8.168 -7.266 -1.663 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -8.575 -8.359 -0.356 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -10.020 -5.109 -1.610 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -10.733 -9.169 -0.533 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -12.409 -4.820 -2.100 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -13.119 -8.883 -1.033 1.00 0.00 H new ATOM 0 HH TYR A 7 -14.715 -7.517 -1.712 1.00 0.00 H new ATOM 94 N ILE A 8 -5.850 -6.549 1.075 1.00 0.00 N ATOM 95 CA ILE A 8 -4.741 -7.181 1.808 1.00 0.00 C ATOM 96 C ILE A 8 -3.629 -6.192 2.120 1.00 0.00 C ATOM 97 O ILE A 8 -3.316 -5.332 1.308 1.00 0.00 O ATOM 98 CB ILE A 8 -4.107 -8.359 1.021 1.00 0.00 C ATOM 99 CG1 ILE A 8 -3.985 -8.012 -0.468 1.00 0.00 C ATOM 100 CG2 ILE A 8 -4.887 -9.653 1.223 1.00 0.00 C ATOM 101 CD1 ILE A 8 -3.290 -9.078 -1.290 1.00 0.00 C ATOM 0 H ILE A 8 -5.595 -5.701 0.568 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.187 -7.551 2.731 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.104 -8.522 1.416 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.982 -7.845 -0.875 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.438 -7.074 -0.569 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.414 -10.455 0.657 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -4.895 -9.912 2.282 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -5.911 -9.519 0.875 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.242 -8.761 -2.332 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.280 -9.230 -0.910 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.848 -10.012 -1.221 1.00 0.00 H new ATOM 113 N PRO A 9 -3.007 -6.315 3.301 1.00 0.00 N ATOM 114 CA PRO A 9 -1.909 -5.438 3.718 1.00 0.00 C ATOM 115 C PRO A 9 -0.674 -5.590 2.828 1.00 0.00 C ATOM 116 O PRO A 9 -0.451 -6.650 2.239 1.00 0.00 O ATOM 117 CB PRO A 9 -1.591 -5.896 5.149 1.00 0.00 C ATOM 118 CG PRO A 9 -2.765 -6.711 5.573 1.00 0.00 C ATOM 119 CD PRO A 9 -3.311 -7.329 4.320 1.00 0.00 C ATOM 0 HA PRO A 9 -2.189 -4.387 3.649 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.673 -6.483 5.179 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -1.445 -5.043 5.811 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.470 -7.477 6.290 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -3.516 -6.090 6.061 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -2.833 -8.283 4.097 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.382 -7.519 4.395 1.00 0.00 H new ATOM 127 N CYS A 10 0.114 -4.521 2.744 1.00 0.00 N ATOM 128 CA CYS A 10 1.334 -4.497 1.939 1.00 0.00 C ATOM 129 C CYS A 10 2.222 -5.693 2.278 1.00 0.00 C ATOM 130 O CYS A 10 2.469 -5.972 3.452 1.00 0.00 O ATOM 131 CB CYS A 10 2.082 -3.191 2.214 1.00 0.00 C ATOM 132 SG CYS A 10 0.992 -1.730 2.260 1.00 0.00 S ATOM 0 H CYS A 10 -0.075 -3.646 3.232 1.00 0.00 H new ATOM 0 HA CYS A 10 1.073 -4.557 0.883 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.606 -3.274 3.166 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.840 -3.046 1.444 1.00 0.00 H new ATOM 137 N THR A 11 2.675 -6.412 1.260 1.00 0.00 N ATOM 138 CA THR A 11 3.499 -7.587 1.482 1.00 0.00 C ATOM 139 C THR A 11 4.968 -7.349 1.117 1.00 0.00 C ATOM 140 O THR A 11 5.831 -7.293 1.994 1.00 0.00 O ATOM 141 CB THR A 11 2.955 -8.786 0.682 1.00 0.00 C ATOM 142 OG1 THR A 11 1.555 -8.945 0.944 1.00 0.00 O ATOM 143 CG2 THR A 11 3.689 -10.069 1.049 1.00 0.00 C ATOM 0 H THR A 11 2.486 -6.202 0.280 1.00 0.00 H new ATOM 0 HA THR A 11 3.454 -7.805 2.549 1.00 0.00 H new ATOM 0 HB THR A 11 3.114 -8.589 -0.378 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.211 -9.707 0.433 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.284 -10.898 0.469 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.751 -9.956 0.829 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.558 -10.272 2.112 1.00 0.00 H new ATOM 151 N VAL A 12 5.255 -7.197 -0.170 1.00 0.00 N ATOM 152 CA VAL A 12 6.626 -6.972 -0.617 1.00 0.00 C ATOM 153 C VAL A 12 7.136 -5.657 -0.064 1.00 0.00 C ATOM 154 O VAL A 12 8.181 -5.580 0.594 1.00 0.00 O ATOM 155 CB VAL A 12 6.723 -6.919 -2.157 1.00 0.00 C ATOM 156 CG1 VAL A 12 8.172 -6.992 -2.612 1.00 0.00 C ATOM 157 CG2 VAL A 12 5.896 -8.023 -2.797 1.00 0.00 C ATOM 0 H VAL A 12 4.563 -7.225 -0.919 1.00 0.00 H new ATOM 0 HA VAL A 12 7.227 -7.805 -0.254 1.00 0.00 H new ATOM 0 HB VAL A 12 6.314 -5.963 -2.485 1.00 0.00 H new ATOM 0 HG11 VAL A 12 8.214 -6.953 -3.700 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.727 -6.150 -2.197 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.616 -7.925 -2.265 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.983 -7.961 -3.882 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.260 -8.993 -2.459 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.851 -7.908 -2.510 1.00 0.00 H new ATOM 167 N THR A 13 6.361 -4.631 -0.329 1.00 0.00 N ATOM 168 CA THR A 13 6.657 -3.292 0.107 1.00 0.00 C ATOM 169 C THR A 13 6.612 -3.163 1.629 1.00 0.00 C ATOM 170 O THR A 13 6.937 -2.110 2.174 1.00 0.00 O ATOM 171 CB THR A 13 5.690 -2.300 -0.548 1.00 0.00 C ATOM 172 OG1 THR A 13 4.335 -2.730 -0.354 1.00 0.00 O ATOM 173 CG2 THR A 13 5.978 -2.174 -2.037 1.00 0.00 C ATOM 0 H THR A 13 5.495 -4.708 -0.862 1.00 0.00 H new ATOM 0 HA THR A 13 7.675 -3.058 -0.205 1.00 0.00 H new ATOM 0 HB THR A 13 5.830 -1.326 -0.079 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.725 -2.089 -0.775 1.00 0.00 H new ATOM 0 HG21 THR A 13 5.281 -1.465 -2.484 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.998 -1.819 -2.181 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.861 -3.147 -2.514 1.00 0.00 H new ATOM 181 N ALA A 14 6.254 -4.243 2.322 1.00 0.00 N ATOM 182 CA ALA A 14 6.234 -4.217 3.774 1.00 0.00 C ATOM 183 C ALA A 14 7.663 -4.105 4.274 1.00 0.00 C ATOM 184 O ALA A 14 7.933 -3.468 5.289 1.00 0.00 O ATOM 185 CB ALA A 14 5.557 -5.451 4.348 1.00 0.00 C ATOM 0 H ALA A 14 5.979 -5.132 1.904 1.00 0.00 H new ATOM 0 HA ALA A 14 5.654 -3.357 4.107 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.562 -5.395 5.437 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.528 -5.501 3.991 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.095 -6.343 4.028 1.00 0.00 H new ATOM 191 N LEU A 15 8.585 -4.700 3.513 1.00 0.00 N ATOM 192 CA LEU A 15 10.002 -4.644 3.845 1.00 0.00 C ATOM 193 C LEU A 15 10.505 -3.226 3.622 1.00 0.00 C ATOM 194 O LEU A 15 11.463 -2.774 4.243 1.00 0.00 O ATOM 195 CB LEU A 15 10.790 -5.635 2.981 1.00 0.00 C ATOM 196 CG LEU A 15 12.287 -5.734 3.292 1.00 0.00 C ATOM 197 CD1 LEU A 15 12.507 -6.253 4.706 1.00 0.00 C ATOM 198 CD2 LEU A 15 12.981 -6.631 2.279 1.00 0.00 C ATOM 0 H LEU A 15 8.371 -5.224 2.665 1.00 0.00 H new ATOM 0 HA LEU A 15 10.145 -4.919 4.890 1.00 0.00 H new ATOM 0 HB2 LEU A 15 10.346 -6.624 3.096 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.672 -5.353 1.935 1.00 0.00 H new ATOM 0 HG LEU A 15 12.720 -4.736 3.223 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.576 -6.316 4.908 1.00 0.00 H new ATOM 0 HD12 LEU A 15 12.042 -5.573 5.420 1.00 0.00 H new ATOM 0 HD13 LEU A 15 12.060 -7.242 4.804 1.00 0.00 H new ATOM 0 HD21 LEU A 15 14.044 -6.691 2.514 1.00 0.00 H new ATOM 0 HD22 LEU A 15 12.544 -7.629 2.317 1.00 0.00 H new ATOM 0 HD23 LEU A 15 12.853 -6.217 1.279 1.00 0.00 H new ATOM 210 N LEU A 16 9.820 -2.534 2.724 1.00 0.00 N ATOM 211 CA LEU A 16 10.142 -1.156 2.384 1.00 0.00 C ATOM 212 C LEU A 16 9.542 -0.201 3.412 1.00 0.00 C ATOM 213 O LEU A 16 9.849 0.992 3.423 1.00 0.00 O ATOM 214 CB LEU A 16 9.617 -0.809 0.983 1.00 0.00 C ATOM 215 CG LEU A 16 10.350 -1.475 -0.189 1.00 0.00 C ATOM 216 CD1 LEU A 16 10.027 -2.957 -0.289 1.00 0.00 C ATOM 217 CD2 LEU A 16 10.017 -0.765 -1.493 1.00 0.00 C ATOM 0 H LEU A 16 9.024 -2.912 2.210 1.00 0.00 H new ATOM 0 HA LEU A 16 11.227 -1.048 2.390 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.564 -1.085 0.932 1.00 0.00 H new ATOM 0 HB3 LEU A 16 9.670 0.272 0.853 1.00 0.00 H new ATOM 0 HG LEU A 16 11.420 -1.388 -0.002 1.00 0.00 H new ATOM 0 HD11 LEU A 16 10.566 -3.391 -1.131 1.00 0.00 H new ATOM 0 HD12 LEU A 16 10.328 -3.458 0.631 1.00 0.00 H new ATOM 0 HD13 LEU A 16 8.955 -3.086 -0.439 1.00 0.00 H new ATOM 0 HD21 LEU A 16 10.544 -1.248 -2.315 1.00 0.00 H new ATOM 0 HD22 LEU A 16 8.943 -0.816 -1.671 1.00 0.00 H new ATOM 0 HD23 LEU A 16 10.325 0.279 -1.428 1.00 0.00 H new ATOM 229 N GLY A 17 8.679 -0.737 4.265 1.00 0.00 N ATOM 230 CA GLY A 17 8.032 0.066 5.283 1.00 0.00 C ATOM 231 C GLY A 17 6.796 0.765 4.755 1.00 0.00 C ATOM 232 O GLY A 17 6.394 1.810 5.266 1.00 0.00 O ATOM 0 H GLY A 17 8.414 -1.722 4.269 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.757 -0.569 6.125 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.735 0.809 5.660 1.00 0.00 H new ATOM 236 N CYS A 18 6.190 0.180 3.731 1.00 0.00 N ATOM 237 CA CYS A 18 4.988 0.738 3.128 1.00 0.00 C ATOM 238 C CYS A 18 3.780 0.550 4.032 1.00 0.00 C ATOM 239 O CYS A 18 3.531 -0.547 4.533 1.00 0.00 O ATOM 240 CB CYS A 18 4.722 0.085 1.775 1.00 0.00 C ATOM 241 SG CYS A 18 5.861 0.615 0.459 1.00 0.00 S ATOM 0 H CYS A 18 6.513 -0.685 3.299 1.00 0.00 H new ATOM 0 HA CYS A 18 5.152 1.807 2.989 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.790 -0.997 1.886 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.700 0.310 1.469 1.00 0.00 H new ATOM 246 N SER A 19 3.030 1.619 4.231 1.00 0.00 N ATOM 247 CA SER A 19 1.846 1.567 5.065 1.00 0.00 C ATOM 248 C SER A 19 0.586 1.695 4.216 1.00 0.00 C ATOM 249 O SER A 19 0.589 2.356 3.178 1.00 0.00 O ATOM 250 CB SER A 19 1.903 2.673 6.118 1.00 0.00 C ATOM 251 OG SER A 19 3.098 2.584 6.876 1.00 0.00 O ATOM 0 H SER A 19 3.222 2.535 3.825 1.00 0.00 H new ATOM 0 HA SER A 19 1.814 0.603 5.572 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.847 3.647 5.632 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.040 2.596 6.780 1.00 0.00 H new ATOM 0 HG SER A 19 3.116 3.301 7.543 1.00 0.00 H new ATOM 257 N CYS A 20 -0.483 1.050 4.657 1.00 0.00 N ATOM 258 CA CYS A 20 -1.749 1.087 3.938 1.00 0.00 C ATOM 259 C CYS A 20 -2.435 2.437 4.124 1.00 0.00 C ATOM 260 O CYS A 20 -2.691 2.863 5.250 1.00 0.00 O ATOM 261 CB CYS A 20 -2.662 -0.041 4.431 1.00 0.00 C ATOM 262 SG CYS A 20 -4.281 -0.129 3.594 1.00 0.00 S ATOM 0 H CYS A 20 -0.500 0.493 5.511 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.549 0.947 2.876 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.147 -0.992 4.298 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.827 0.085 5.501 1.00 0.00 H new ATOM 267 N SER A 21 -2.727 3.108 3.021 1.00 0.00 N ATOM 268 CA SER A 21 -3.383 4.404 3.059 1.00 0.00 C ATOM 269 C SER A 21 -4.301 4.552 1.853 1.00 0.00 C ATOM 270 O SER A 21 -3.858 4.452 0.714 1.00 0.00 O ATOM 271 CB SER A 21 -2.341 5.525 3.077 1.00 0.00 C ATOM 272 OG SER A 21 -1.487 5.408 4.203 1.00 0.00 O ATOM 0 H SER A 21 -2.518 2.772 2.081 1.00 0.00 H new ATOM 0 HA SER A 21 -3.980 4.474 3.968 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.749 5.491 2.162 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.843 6.492 3.096 1.00 0.00 H new ATOM 0 HG SER A 21 -0.829 6.134 4.191 1.00 0.00 H new ATOM 278 N ASN A 22 -5.589 4.765 2.114 1.00 0.00 N ATOM 279 CA ASN A 22 -6.588 4.909 1.050 1.00 0.00 C ATOM 280 C ASN A 22 -6.613 3.671 0.154 1.00 0.00 C ATOM 281 O ASN A 22 -6.819 3.769 -1.053 1.00 0.00 O ATOM 282 CB ASN A 22 -6.318 6.160 0.202 1.00 0.00 C ATOM 283 CG ASN A 22 -6.683 7.462 0.902 1.00 0.00 C ATOM 284 OD1 ASN A 22 -7.310 7.372 2.068 1.00 0.00 O flip ATOM 285 ND2 ASN A 22 -6.413 8.545 0.392 1.00 0.00 N flip ATOM 0 H ASN A 22 -5.970 4.842 3.057 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.561 5.017 1.528 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -5.262 6.185 -0.067 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.882 6.087 -0.728 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -5.930 8.580 -0.506 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -6.671 9.410 0.866 1.00 0.00 H new ATOM 292 N ARG A 23 -6.397 2.508 0.773 1.00 0.00 N ATOM 293 CA ARG A 23 -6.383 1.215 0.072 1.00 0.00 C ATOM 294 C ARG A 23 -5.169 1.075 -0.852 1.00 0.00 C ATOM 295 O ARG A 23 -5.119 0.179 -1.693 1.00 0.00 O ATOM 296 CB ARG A 23 -7.678 0.998 -0.721 1.00 0.00 C ATOM 297 CG ARG A 23 -8.795 0.331 0.072 1.00 0.00 C ATOM 298 CD ARG A 23 -9.167 1.101 1.329 1.00 0.00 C ATOM 299 NE ARG A 23 -10.197 0.406 2.111 1.00 0.00 N ATOM 300 CZ ARG A 23 -10.039 -0.803 2.670 1.00 0.00 C ATOM 301 NH1 ARG A 23 -8.872 -1.440 2.595 1.00 0.00 N ATOM 302 NH2 ARG A 23 -11.053 -1.368 3.319 1.00 0.00 N ATOM 0 H ARG A 23 -6.226 2.433 1.776 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.310 0.444 0.839 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.033 1.962 -1.085 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.456 0.388 -1.597 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.676 0.233 -0.562 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.487 -0.678 0.347 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -8.278 1.243 1.944 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -9.527 2.093 1.054 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.094 0.875 2.238 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.086 -1.009 2.108 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.764 -2.359 3.024 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -11.947 -0.882 3.390 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.937 -2.287 3.745 1.00 0.00 H new ATOM 316 N VAL A 24 -4.184 1.941 -0.669 1.00 0.00 N ATOM 317 CA VAL A 24 -2.962 1.903 -1.462 1.00 0.00 C ATOM 318 C VAL A 24 -1.755 2.003 -0.534 1.00 0.00 C ATOM 319 O VAL A 24 -1.786 2.741 0.447 1.00 0.00 O ATOM 320 CB VAL A 24 -2.909 3.057 -2.495 1.00 0.00 C ATOM 321 CG1 VAL A 24 -1.657 2.964 -3.355 1.00 0.00 C ATOM 322 CG2 VAL A 24 -4.153 3.062 -3.373 1.00 0.00 C ATOM 0 H VAL A 24 -4.207 2.685 0.028 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.947 0.961 -2.009 1.00 0.00 H new ATOM 0 HB VAL A 24 -2.876 3.994 -1.940 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.646 3.786 -4.071 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.774 3.024 -2.719 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.654 2.015 -3.892 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -4.090 3.882 -4.089 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.223 2.116 -3.910 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.038 3.192 -2.750 1.00 0.00 H new ATOM 332 N CYS A 25 -0.703 1.260 -0.823 1.00 0.00 N ATOM 333 CA CYS A 25 0.485 1.301 0.012 1.00 0.00 C ATOM 334 C CYS A 25 1.301 2.550 -0.297 1.00 0.00 C ATOM 335 O CYS A 25 1.630 2.824 -1.456 1.00 0.00 O ATOM 336 CB CYS A 25 1.316 0.036 -0.180 1.00 0.00 C ATOM 337 SG CYS A 25 0.443 -1.481 0.323 1.00 0.00 S ATOM 0 H CYS A 25 -0.645 0.627 -1.621 1.00 0.00 H new ATOM 0 HA CYS A 25 0.181 1.345 1.058 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.601 -0.048 -1.229 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.238 0.124 0.395 1.00 0.00 H new ATOM 342 N TYR A 26 1.601 3.314 0.741 1.00 0.00 N ATOM 343 CA TYR A 26 2.348 4.550 0.594 1.00 0.00 C ATOM 344 C TYR A 26 3.190 4.810 1.835 1.00 0.00 C ATOM 345 O TYR A 26 2.763 4.529 2.955 1.00 0.00 O ATOM 346 CB TYR A 26 1.370 5.710 0.370 1.00 0.00 C ATOM 347 CG TYR A 26 2.022 7.048 0.098 1.00 0.00 C ATOM 348 CD1 TYR A 26 2.679 7.291 -1.100 1.00 0.00 C ATOM 349 CD2 TYR A 26 1.964 8.073 1.034 1.00 0.00 C ATOM 350 CE1 TYR A 26 3.264 8.515 -1.357 1.00 0.00 C ATOM 351 CE2 TYR A 26 2.546 9.301 0.783 1.00 0.00 C ATOM 352 CZ TYR A 26 3.195 9.516 -0.413 1.00 0.00 C ATOM 353 OH TYR A 26 3.779 10.734 -0.667 1.00 0.00 O ATOM 0 H TYR A 26 1.335 3.096 1.701 1.00 0.00 H new ATOM 0 HA TYR A 26 3.015 4.466 -0.264 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.720 5.461 -0.469 1.00 0.00 H new ATOM 0 HB3 TYR A 26 0.733 5.804 1.250 1.00 0.00 H new ATOM 0 HD1 TYR A 26 2.734 6.510 -1.844 1.00 0.00 H new ATOM 0 HD2 TYR A 26 1.456 7.907 1.973 1.00 0.00 H new ATOM 0 HE1 TYR A 26 3.773 8.687 -2.294 1.00 0.00 H new ATOM 0 HE2 TYR A 26 2.492 10.088 1.521 1.00 0.00 H new ATOM 0 HH TYR A 26 4.748 10.619 -0.759 1.00 0.00 H new ATOM 363 N ASN A 27 4.385 5.339 1.629 1.00 0.00 N ATOM 364 CA ASN A 27 5.295 5.640 2.739 1.00 0.00 C ATOM 365 C ASN A 27 6.275 6.724 2.307 1.00 0.00 C ATOM 366 O ASN A 27 7.487 6.531 2.265 1.00 0.00 O ATOM 367 CB ASN A 27 6.027 4.370 3.214 1.00 0.00 C ATOM 368 CG ASN A 27 6.984 3.785 2.187 1.00 0.00 C ATOM 369 OD1 ASN A 27 6.670 3.693 1.005 1.00 0.00 O ATOM 370 ND2 ASN A 27 8.153 3.364 2.643 1.00 0.00 N ATOM 0 H ASN A 27 4.754 5.571 0.707 1.00 0.00 H new ATOM 0 HA ASN A 27 4.718 6.009 3.587 1.00 0.00 H new ATOM 0 HB2 ASN A 27 6.583 4.602 4.122 1.00 0.00 H new ATOM 0 HB3 ASN A 27 5.287 3.614 3.478 1.00 0.00 H new ATOM 0 HD21 ASN A 27 8.829 2.946 2.004 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.378 3.458 3.633 1.00 0.00 H new ATOM 377 N GLY A 28 5.719 7.863 1.925 1.00 0.00 N ATOM 378 CA GLY A 28 6.529 8.956 1.427 1.00 0.00 C ATOM 379 C GLY A 28 6.645 8.817 -0.069 1.00 0.00 C ATOM 380 O GLY A 28 6.458 9.772 -0.824 1.00 0.00 O ATOM 0 H GLY A 28 4.717 8.051 1.951 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.075 9.913 1.685 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.517 8.937 1.888 1.00 0.00 H new ATOM 384 N ILE A 29 6.888 7.586 -0.481 1.00 0.00 N ATOM 385 CA ILE A 29 6.969 7.222 -1.875 1.00 0.00 C ATOM 386 C ILE A 29 5.830 6.256 -2.178 1.00 0.00 C ATOM 387 O ILE A 29 5.376 5.530 -1.280 1.00 0.00 O ATOM 388 CB ILE A 29 8.322 6.564 -2.228 1.00 0.00 C ATOM 389 CG1 ILE A 29 8.588 5.353 -1.325 1.00 0.00 C ATOM 390 CG2 ILE A 29 9.448 7.582 -2.114 1.00 0.00 C ATOM 391 CD1 ILE A 29 9.843 4.586 -1.687 1.00 0.00 C ATOM 0 H ILE A 29 7.036 6.803 0.156 1.00 0.00 H new ATOM 0 HA ILE A 29 6.888 8.126 -2.478 1.00 0.00 H new ATOM 0 HB ILE A 29 8.279 6.212 -3.259 1.00 0.00 H new ATOM 0 HG12 ILE A 29 8.665 5.692 -0.292 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.733 4.678 -1.376 1.00 0.00 H new ATOM 0 HG21 ILE A 29 10.396 7.106 -2.365 1.00 0.00 H new ATOM 0 HG22 ILE A 29 9.263 8.407 -2.801 1.00 0.00 H new ATOM 0 HG23 ILE A 29 9.492 7.963 -1.094 1.00 0.00 H new ATOM 0 HD11 ILE A 29 9.965 3.744 -1.005 1.00 0.00 H new ATOM 0 HD12 ILE A 29 9.761 4.216 -2.709 1.00 0.00 H new ATOM 0 HD13 ILE A 29 10.708 5.245 -1.608 1.00 0.00 H new ATOM 403 N PRO A 30 5.322 6.253 -3.415 1.00 0.00 N ATOM 404 CA PRO A 30 4.219 5.380 -3.806 1.00 0.00 C ATOM 405 C PRO A 30 4.681 3.939 -3.988 1.00 0.00 C ATOM 406 O PRO A 30 5.615 3.669 -4.746 1.00 0.00 O ATOM 407 CB PRO A 30 3.735 5.963 -5.143 1.00 0.00 C ATOM 408 CG PRO A 30 4.502 7.233 -5.340 1.00 0.00 C ATOM 409 CD PRO A 30 5.757 7.099 -4.526 1.00 0.00 C ATOM 0 HA PRO A 30 3.437 5.346 -3.047 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.917 5.266 -5.961 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.662 6.154 -5.120 1.00 0.00 H new ATOM 0 HG2 PRO A 30 4.736 7.386 -6.393 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.918 8.094 -5.015 1.00 0.00 H new ATOM 0 HD2 PRO A 30 6.564 6.638 -5.096 1.00 0.00 H new ATOM 0 HD3 PRO A 30 6.123 8.066 -4.181 1.00 0.00 H new