USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=7 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 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 -83:sc= 1.02 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 69:sc= 0.131 USER MOD Single : A 22 ASN : amide:sc= 0 K(o=0,f=-0.86) USER MOD Single : A 26 TYR OH : rot -60:sc= 0.943 USER MOD Single : A 27 ASN : amide:sc= -0.118 X(o=-0.12,f=-0.12) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.040 2.940 -3.309 1.00 0.00 N ATOM 2 CA CYS A 1 4.511 1.588 -3.551 1.00 0.00 C ATOM 3 C CYS A 1 3.653 0.888 -4.593 1.00 0.00 C ATOM 4 O CYS A 1 2.553 1.340 -4.914 1.00 0.00 O ATOM 5 CB CYS A 1 4.532 0.783 -2.261 1.00 0.00 C ATOM 6 SG CYS A 1 6.019 1.056 -1.233 1.00 0.00 S ATOM 0 H3 CYS A 1 4.643 3.395 -2.594 1.00 0.00 H new ATOM 0 HA CYS A 1 5.529 1.656 -3.935 1.00 0.00 H new ATOM 0 HB2 CYS A 1 3.648 1.033 -1.675 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.463 -0.277 -2.506 1.00 0.00 H new ATOM 11 N ALA A 2 4.162 -0.213 -5.123 1.00 0.00 N ATOM 12 CA ALA A 2 3.452 -0.969 -6.142 1.00 0.00 C ATOM 13 C ALA A 2 2.582 -2.061 -5.531 1.00 0.00 C ATOM 14 O ALA A 2 2.573 -3.196 -6.002 1.00 0.00 O ATOM 15 CB ALA A 2 4.435 -1.562 -7.141 1.00 0.00 C ATOM 0 H ALA A 2 5.068 -0.604 -4.863 1.00 0.00 H new ATOM 0 HA ALA A 2 2.790 -0.280 -6.666 1.00 0.00 H new ATOM 0 HB1 ALA A 2 3.889 -2.125 -7.898 1.00 0.00 H new ATOM 0 HB2 ALA A 2 4.996 -0.759 -7.620 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.125 -2.227 -6.622 1.00 0.00 H new ATOM 21 N GLU A 3 1.840 -1.704 -4.494 1.00 0.00 N ATOM 22 CA GLU A 3 0.953 -2.643 -3.827 1.00 0.00 C ATOM 23 C GLU A 3 -0.293 -1.931 -3.326 1.00 0.00 C ATOM 24 O GLU A 3 -0.218 -0.817 -2.798 1.00 0.00 O ATOM 25 CB GLU A 3 1.644 -3.334 -2.642 1.00 0.00 C ATOM 26 CG GLU A 3 2.598 -4.455 -3.029 1.00 0.00 C ATOM 27 CD GLU A 3 3.022 -5.294 -1.834 1.00 0.00 C ATOM 28 OE1 GLU A 3 3.454 -4.714 -0.820 1.00 0.00 O ATOM 29 OE2 GLU A 3 2.947 -6.534 -1.904 1.00 0.00 O ATOM 0 H GLU A 3 1.835 -0.765 -4.095 1.00 0.00 H new ATOM 0 HA GLU A 3 0.679 -3.401 -4.560 1.00 0.00 H new ATOM 0 HB2 GLU A 3 2.196 -2.585 -2.074 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.880 -3.738 -1.978 1.00 0.00 H new ATOM 0 HG2 GLU A 3 2.119 -5.097 -3.768 1.00 0.00 H new ATOM 0 HG3 GLU A 3 3.482 -4.029 -3.502 1.00 0.00 H new ATOM 36 N SER A 4 -1.427 -2.584 -3.476 1.00 0.00 N ATOM 37 CA SER A 4 -2.686 -2.043 -3.016 1.00 0.00 C ATOM 38 C SER A 4 -3.232 -2.936 -1.917 1.00 0.00 C ATOM 39 O SER A 4 -3.390 -4.141 -2.102 1.00 0.00 O ATOM 40 CB SER A 4 -3.673 -1.921 -4.174 1.00 0.00 C ATOM 41 OG SER A 4 -3.471 -2.949 -5.129 1.00 0.00 O ATOM 0 H SER A 4 -1.500 -3.500 -3.918 1.00 0.00 H new ATOM 0 HA SER A 4 -2.532 -1.041 -2.616 1.00 0.00 H new ATOM 0 HB2 SER A 4 -4.693 -1.970 -3.793 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.558 -0.948 -4.653 1.00 0.00 H new ATOM 0 HG SER A 4 -4.117 -2.849 -5.859 1.00 0.00 H new ATOM 47 N CYS A 5 -3.487 -2.348 -0.767 1.00 0.00 N ATOM 48 CA CYS A 5 -3.980 -3.104 0.375 1.00 0.00 C ATOM 49 C CYS A 5 -5.490 -3.283 0.339 1.00 0.00 C ATOM 50 O CYS A 5 -6.062 -3.891 1.241 1.00 0.00 O ATOM 51 CB CYS A 5 -3.541 -2.436 1.678 1.00 0.00 C ATOM 52 SG CYS A 5 -3.745 -0.625 1.693 1.00 0.00 S ATOM 0 H CYS A 5 -3.363 -1.350 -0.594 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.544 -4.101 0.322 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.113 -2.862 2.502 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.493 -2.674 1.860 1.00 0.00 H new ATOM 57 N VAL A 6 -6.111 -2.750 -0.714 1.00 0.00 N ATOM 58 CA VAL A 6 -7.565 -2.813 -0.919 1.00 0.00 C ATOM 59 C VAL A 6 -8.174 -4.151 -0.488 1.00 0.00 C ATOM 60 O VAL A 6 -9.233 -4.183 0.137 1.00 0.00 O ATOM 61 CB VAL A 6 -7.931 -2.576 -2.402 1.00 0.00 C ATOM 62 CG1 VAL A 6 -9.422 -2.312 -2.556 1.00 0.00 C ATOM 63 CG2 VAL A 6 -7.122 -1.432 -2.993 1.00 0.00 C ATOM 0 H VAL A 6 -5.617 -2.257 -1.458 1.00 0.00 H new ATOM 0 HA VAL A 6 -7.979 -2.024 -0.291 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.683 -3.483 -2.953 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -9.656 -2.148 -3.608 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.983 -3.171 -2.189 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -9.696 -1.427 -1.981 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -7.402 -1.290 -4.037 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.324 -0.518 -2.435 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -6.060 -1.668 -2.931 1.00 0.00 H new ATOM 73 N TYR A 7 -7.515 -5.249 -0.835 1.00 0.00 N ATOM 74 CA TYR A 7 -8.019 -6.574 -0.489 1.00 0.00 C ATOM 75 C TYR A 7 -7.093 -7.321 0.468 1.00 0.00 C ATOM 76 O TYR A 7 -7.486 -8.339 1.032 1.00 0.00 O ATOM 77 CB TYR A 7 -8.214 -7.420 -1.750 1.00 0.00 C ATOM 78 CG TYR A 7 -9.485 -7.117 -2.518 1.00 0.00 C ATOM 79 CD1 TYR A 7 -9.718 -5.859 -3.058 1.00 0.00 C ATOM 80 CD2 TYR A 7 -10.449 -8.100 -2.709 1.00 0.00 C ATOM 81 CE1 TYR A 7 -10.874 -5.587 -3.763 1.00 0.00 C ATOM 82 CE2 TYR A 7 -11.608 -7.835 -3.414 1.00 0.00 C ATOM 83 CZ TYR A 7 -11.816 -6.578 -3.937 1.00 0.00 C ATOM 84 OH TYR A 7 -12.968 -6.311 -4.639 1.00 0.00 O ATOM 0 H TYR A 7 -6.636 -5.250 -1.352 1.00 0.00 H new ATOM 0 HA TYR A 7 -8.974 -6.419 0.014 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -7.360 -7.268 -2.410 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -8.216 -8.473 -1.469 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -8.982 -5.080 -2.924 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -10.290 -9.087 -2.300 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -11.039 -4.603 -4.176 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -12.347 -8.610 -3.554 1.00 0.00 H new ATOM 0 HH TYR A 7 -13.526 -7.116 -4.671 1.00 0.00 H new ATOM 94 N ILE A 8 -5.868 -6.829 0.636 1.00 0.00 N ATOM 95 CA ILE A 8 -4.882 -7.479 1.511 1.00 0.00 C ATOM 96 C ILE A 8 -3.772 -6.513 1.896 1.00 0.00 C ATOM 97 O ILE A 8 -3.337 -5.711 1.080 1.00 0.00 O ATOM 98 CB ILE A 8 -4.216 -8.714 0.845 1.00 0.00 C ATOM 99 CG1 ILE A 8 -3.963 -8.454 -0.646 1.00 0.00 C ATOM 100 CG2 ILE A 8 -5.044 -9.976 1.051 1.00 0.00 C ATOM 101 CD1 ILE A 8 -3.225 -9.577 -1.345 1.00 0.00 C ATOM 0 H ILE A 8 -5.529 -5.982 0.180 1.00 0.00 H new ATOM 0 HA ILE A 8 -5.439 -7.801 2.391 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.254 -8.876 1.331 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.919 -8.294 -1.145 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.390 -7.533 -0.753 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.547 -10.819 0.571 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.146 -10.174 2.118 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -6.032 -9.839 0.611 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -3.083 -9.321 -2.395 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.254 -9.723 -0.873 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.806 -10.496 -1.271 1.00 0.00 H new ATOM 113 N PRO A 9 -3.291 -6.592 3.146 1.00 0.00 N ATOM 114 CA PRO A 9 -2.214 -5.729 3.641 1.00 0.00 C ATOM 115 C PRO A 9 -0.940 -5.838 2.803 1.00 0.00 C ATOM 116 O PRO A 9 -0.653 -6.886 2.221 1.00 0.00 O ATOM 117 CB PRO A 9 -1.958 -6.231 5.066 1.00 0.00 C ATOM 118 CG PRO A 9 -2.601 -7.575 5.136 1.00 0.00 C ATOM 119 CD PRO A 9 -3.752 -7.535 4.173 1.00 0.00 C ATOM 0 HA PRO A 9 -2.497 -4.677 3.594 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.890 -6.296 5.273 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -2.386 -5.552 5.804 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.894 -8.360 4.867 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.946 -7.790 6.147 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.961 -8.519 3.753 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.668 -7.192 4.653 1.00 0.00 H new ATOM 127 N CYS A 10 -0.191 -4.742 2.754 1.00 0.00 N ATOM 128 CA CYS A 10 1.057 -4.675 1.996 1.00 0.00 C ATOM 129 C CYS A 10 2.002 -5.797 2.410 1.00 0.00 C ATOM 130 O CYS A 10 2.131 -6.099 3.597 1.00 0.00 O ATOM 131 CB CYS A 10 1.729 -3.323 2.234 1.00 0.00 C ATOM 132 SG CYS A 10 0.582 -1.911 2.132 1.00 0.00 S ATOM 0 H CYS A 10 -0.429 -3.876 3.237 1.00 0.00 H new ATOM 0 HA CYS A 10 0.827 -4.790 0.937 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.199 -3.328 3.217 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.525 -3.188 1.501 1.00 0.00 H new ATOM 137 N THR A 11 2.656 -6.416 1.437 1.00 0.00 N ATOM 138 CA THR A 11 3.575 -7.499 1.727 1.00 0.00 C ATOM 139 C THR A 11 4.995 -7.153 1.278 1.00 0.00 C ATOM 140 O THR A 11 5.885 -6.950 2.107 1.00 0.00 O ATOM 141 CB THR A 11 3.116 -8.807 1.051 1.00 0.00 C ATOM 142 OG1 THR A 11 1.756 -9.087 1.410 1.00 0.00 O ATOM 143 CG2 THR A 11 4.001 -9.975 1.461 1.00 0.00 C ATOM 0 H THR A 11 2.566 -6.186 0.447 1.00 0.00 H new ATOM 0 HA THR A 11 3.578 -7.644 2.807 1.00 0.00 H new ATOM 0 HB THR A 11 3.194 -8.678 -0.029 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.468 -9.918 0.977 1.00 0.00 H new ATOM 0 HG21 THR A 11 3.654 -10.884 0.970 1.00 0.00 H new ATOM 0 HG22 THR A 11 5.030 -9.773 1.166 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.953 -10.106 2.542 1.00 0.00 H new ATOM 151 N VAL A 12 5.204 -7.064 -0.029 1.00 0.00 N ATOM 152 CA VAL A 12 6.520 -6.735 -0.565 1.00 0.00 C ATOM 153 C VAL A 12 6.955 -5.356 -0.092 1.00 0.00 C ATOM 154 O VAL A 12 8.036 -5.176 0.478 1.00 0.00 O ATOM 155 CB VAL A 12 6.530 -6.742 -2.109 1.00 0.00 C ATOM 156 CG1 VAL A 12 7.949 -6.615 -2.641 1.00 0.00 C ATOM 157 CG2 VAL A 12 5.858 -7.990 -2.657 1.00 0.00 C ATOM 0 H VAL A 12 4.484 -7.214 -0.735 1.00 0.00 H new ATOM 0 HA VAL A 12 7.208 -7.498 -0.202 1.00 0.00 H new ATOM 0 HB VAL A 12 5.959 -5.878 -2.450 1.00 0.00 H new ATOM 0 HG11 VAL A 12 7.931 -6.622 -3.731 1.00 0.00 H new ATOM 0 HG12 VAL A 12 8.386 -5.680 -2.292 1.00 0.00 H new ATOM 0 HG13 VAL A 12 8.548 -7.452 -2.282 1.00 0.00 H new ATOM 0 HG21 VAL A 12 5.880 -7.967 -3.747 1.00 0.00 H new ATOM 0 HG22 VAL A 12 6.388 -8.874 -2.302 1.00 0.00 H new ATOM 0 HG23 VAL A 12 4.823 -8.026 -2.316 1.00 0.00 H new ATOM 167 N THR A 13 6.092 -4.387 -0.326 1.00 0.00 N ATOM 168 CA THR A 13 6.358 -3.018 0.053 1.00 0.00 C ATOM 169 C THR A 13 6.324 -2.836 1.563 1.00 0.00 C ATOM 170 O THR A 13 6.720 -1.789 2.077 1.00 0.00 O ATOM 171 CB THR A 13 5.371 -2.063 -0.632 1.00 0.00 C ATOM 172 OG1 THR A 13 4.056 -2.212 -0.084 1.00 0.00 O ATOM 173 CG2 THR A 13 5.339 -2.344 -2.129 1.00 0.00 C ATOM 0 H THR A 13 5.191 -4.528 -0.782 1.00 0.00 H new ATOM 0 HA THR A 13 7.366 -2.774 -0.284 1.00 0.00 H new ATOM 0 HB THR A 13 5.704 -1.039 -0.459 1.00 0.00 H new ATOM 0 HG1 THR A 13 3.605 -2.966 -0.517 1.00 0.00 H new ATOM 0 HG21 THR A 13 4.637 -1.664 -2.612 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.334 -2.196 -2.548 1.00 0.00 H new ATOM 0 HG23 THR A 13 5.023 -3.373 -2.299 1.00 0.00 H new ATOM 181 N ALA A 14 5.898 -3.874 2.279 1.00 0.00 N ATOM 182 CA ALA A 14 5.874 -3.820 3.730 1.00 0.00 C ATOM 183 C ALA A 14 7.308 -3.800 4.223 1.00 0.00 C ATOM 184 O ALA A 14 7.630 -3.154 5.218 1.00 0.00 O ATOM 185 CB ALA A 14 5.113 -4.995 4.320 1.00 0.00 C ATOM 0 H ALA A 14 5.569 -4.752 1.879 1.00 0.00 H new ATOM 0 HA ALA A 14 5.353 -2.919 4.053 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.116 -4.921 5.407 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.085 -4.981 3.958 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.591 -5.927 4.018 1.00 0.00 H new ATOM 191 N LEU A 15 8.173 -4.488 3.477 1.00 0.00 N ATOM 192 CA LEU A 15 9.591 -4.533 3.795 1.00 0.00 C ATOM 193 C LEU A 15 10.199 -3.153 3.574 1.00 0.00 C ATOM 194 O LEU A 15 11.177 -2.773 4.212 1.00 0.00 O ATOM 195 CB LEU A 15 10.300 -5.576 2.926 1.00 0.00 C ATOM 196 CG LEU A 15 11.787 -5.784 3.228 1.00 0.00 C ATOM 197 CD1 LEU A 15 11.978 -6.320 4.639 1.00 0.00 C ATOM 198 CD2 LEU A 15 12.408 -6.726 2.209 1.00 0.00 C ATOM 0 H LEU A 15 7.911 -5.021 2.648 1.00 0.00 H new ATOM 0 HA LEU A 15 9.718 -4.819 4.839 1.00 0.00 H new ATOM 0 HB2 LEU A 15 9.786 -6.530 3.042 1.00 0.00 H new ATOM 0 HB3 LEU A 15 10.197 -5.284 1.881 1.00 0.00 H new ATOM 0 HG LEU A 15 12.291 -4.820 3.159 1.00 0.00 H new ATOM 0 HD11 LEU A 15 13.041 -6.461 4.834 1.00 0.00 H new ATOM 0 HD12 LEU A 15 11.569 -5.609 5.357 1.00 0.00 H new ATOM 0 HD13 LEU A 15 11.461 -7.275 4.739 1.00 0.00 H new ATOM 0 HD21 LEU A 15 13.465 -6.864 2.437 1.00 0.00 H new ATOM 0 HD22 LEU A 15 11.900 -7.690 2.247 1.00 0.00 H new ATOM 0 HD23 LEU A 15 12.305 -6.301 1.211 1.00 0.00 H new ATOM 210 N LEU A 16 9.584 -2.408 2.665 1.00 0.00 N ATOM 211 CA LEU A 16 10.027 -1.056 2.344 1.00 0.00 C ATOM 212 C LEU A 16 9.509 -0.073 3.389 1.00 0.00 C ATOM 213 O LEU A 16 10.031 1.031 3.538 1.00 0.00 O ATOM 214 CB LEU A 16 9.537 -0.641 0.954 1.00 0.00 C ATOM 215 CG LEU A 16 9.904 -1.599 -0.182 1.00 0.00 C ATOM 216 CD1 LEU A 16 9.315 -1.112 -1.497 1.00 0.00 C ATOM 217 CD2 LEU A 16 11.415 -1.744 -0.297 1.00 0.00 C ATOM 0 H LEU A 16 8.771 -2.719 2.133 1.00 0.00 H new ATOM 0 HA LEU A 16 11.117 -1.043 2.347 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.452 -0.539 0.985 1.00 0.00 H new ATOM 0 HB3 LEU A 16 9.943 0.344 0.723 1.00 0.00 H new ATOM 0 HG LEU A 16 9.483 -2.578 0.046 1.00 0.00 H new ATOM 0 HD11 LEU A 16 9.585 -1.804 -2.295 1.00 0.00 H new ATOM 0 HD12 LEU A 16 8.229 -1.061 -1.413 1.00 0.00 H new ATOM 0 HD13 LEU A 16 9.708 -0.122 -1.727 1.00 0.00 H new ATOM 0 HD21 LEU A 16 11.654 -2.429 -1.110 1.00 0.00 H new ATOM 0 HD22 LEU A 16 11.860 -0.770 -0.501 1.00 0.00 H new ATOM 0 HD23 LEU A 16 11.815 -2.137 0.638 1.00 0.00 H new ATOM 229 N GLY A 17 8.474 -0.492 4.104 1.00 0.00 N ATOM 230 CA GLY A 17 7.883 0.342 5.130 1.00 0.00 C ATOM 231 C GLY A 17 6.601 1.008 4.675 1.00 0.00 C ATOM 232 O GLY A 17 6.049 1.851 5.381 1.00 0.00 O ATOM 0 H GLY A 17 8.030 -1.403 3.990 1.00 0.00 H new ATOM 0 HA2 GLY A 17 7.679 -0.264 6.013 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.600 1.108 5.428 1.00 0.00 H new ATOM 236 N CYS A 18 6.110 0.624 3.501 1.00 0.00 N ATOM 237 CA CYS A 18 4.874 1.196 2.983 1.00 0.00 C ATOM 238 C CYS A 18 3.671 0.754 3.797 1.00 0.00 C ATOM 239 O CYS A 18 3.380 -0.436 3.921 1.00 0.00 O ATOM 240 CB CYS A 18 4.676 0.862 1.506 1.00 0.00 C ATOM 241 SG CYS A 18 5.366 2.112 0.368 1.00 0.00 S ATOM 0 H CYS A 18 6.544 -0.073 2.896 1.00 0.00 H new ATOM 0 HA CYS A 18 4.962 2.279 3.074 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.139 -0.102 1.296 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.610 0.753 1.308 1.00 0.00 H new ATOM 246 N SER A 19 2.981 1.736 4.348 1.00 0.00 N ATOM 247 CA SER A 19 1.805 1.496 5.161 1.00 0.00 C ATOM 248 C SER A 19 0.538 1.669 4.330 1.00 0.00 C ATOM 249 O SER A 19 0.513 2.456 3.380 1.00 0.00 O ATOM 250 CB SER A 19 1.799 2.449 6.354 1.00 0.00 C ATOM 251 OG SER A 19 3.003 2.334 7.094 1.00 0.00 O ATOM 0 H SER A 19 3.221 2.722 4.244 1.00 0.00 H new ATOM 0 HA SER A 19 1.832 0.470 5.529 1.00 0.00 H new ATOM 0 HB2 SER A 19 1.677 3.475 6.006 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.948 2.228 6.998 1.00 0.00 H new ATOM 0 HG SER A 19 2.981 2.953 7.853 1.00 0.00 H new ATOM 257 N CYS A 20 -0.503 0.928 4.687 1.00 0.00 N ATOM 258 CA CYS A 20 -1.772 0.994 3.977 1.00 0.00 C ATOM 259 C CYS A 20 -2.413 2.369 4.149 1.00 0.00 C ATOM 260 O CYS A 20 -2.954 2.686 5.208 1.00 0.00 O ATOM 261 CB CYS A 20 -2.716 -0.095 4.493 1.00 0.00 C ATOM 262 SG CYS A 20 -4.301 -0.203 3.598 1.00 0.00 S ATOM 0 H CYS A 20 -0.492 0.272 5.468 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.585 0.831 2.915 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.210 -1.058 4.429 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.920 0.088 5.548 1.00 0.00 H new ATOM 267 N SER A 21 -2.351 3.179 3.105 1.00 0.00 N ATOM 268 CA SER A 21 -2.922 4.512 3.132 1.00 0.00 C ATOM 269 C SER A 21 -3.958 4.652 2.024 1.00 0.00 C ATOM 270 O SER A 21 -3.619 4.656 0.843 1.00 0.00 O ATOM 271 CB SER A 21 -1.817 5.555 2.956 1.00 0.00 C ATOM 272 OG SER A 21 -0.740 5.305 3.845 1.00 0.00 O ATOM 0 H SER A 21 -1.906 2.932 2.221 1.00 0.00 H new ATOM 0 HA SER A 21 -3.409 4.674 4.094 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.456 5.539 1.928 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.220 6.552 3.137 1.00 0.00 H new ATOM 0 HG SER A 21 -0.275 4.486 3.573 1.00 0.00 H new ATOM 278 N ASN A 22 -5.225 4.750 2.413 1.00 0.00 N ATOM 279 CA ASN A 22 -6.325 4.876 1.457 1.00 0.00 C ATOM 280 C ASN A 22 -6.341 3.713 0.470 1.00 0.00 C ATOM 281 O ASN A 22 -6.542 3.905 -0.729 1.00 0.00 O ATOM 282 CB ASN A 22 -6.260 6.208 0.704 1.00 0.00 C ATOM 283 CG ASN A 22 -6.965 7.325 1.447 1.00 0.00 C ATOM 284 OD1 ASN A 22 -8.154 7.225 1.755 1.00 0.00 O ATOM 285 ND2 ASN A 22 -6.243 8.398 1.736 1.00 0.00 N ATOM 0 H ASN A 22 -5.519 4.745 3.390 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.252 4.851 2.030 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -5.217 6.482 0.545 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.712 6.088 -0.281 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -6.669 9.181 2.232 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -5.261 8.441 1.463 1.00 0.00 H new ATOM 292 N ARG A 23 -6.144 2.506 1.003 1.00 0.00 N ATOM 293 CA ARG A 23 -6.144 1.265 0.216 1.00 0.00 C ATOM 294 C ARG A 23 -4.903 1.141 -0.677 1.00 0.00 C ATOM 295 O ARG A 23 -4.797 0.208 -1.473 1.00 0.00 O ATOM 296 CB ARG A 23 -7.417 1.136 -0.642 1.00 0.00 C ATOM 297 CG ARG A 23 -8.688 0.799 0.137 1.00 0.00 C ATOM 298 CD ARG A 23 -9.207 1.983 0.942 1.00 0.00 C ATOM 299 NE ARG A 23 -9.407 3.172 0.108 1.00 0.00 N ATOM 300 CZ ARG A 23 -9.813 4.355 0.572 1.00 0.00 C ATOM 301 NH1 ARG A 23 -10.114 4.504 1.858 1.00 0.00 N ATOM 302 NH2 ARG A 23 -9.913 5.392 -0.253 1.00 0.00 N ATOM 0 H ARG A 23 -5.979 2.358 1.999 1.00 0.00 H new ATOM 0 HA ARG A 23 -6.123 0.450 0.939 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -7.574 2.073 -1.176 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -7.254 0.364 -1.394 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -9.460 0.469 -0.558 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.488 -0.035 0.810 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -10.149 1.712 1.418 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -8.502 2.215 1.740 1.00 0.00 H new ATOM 0 HE ARG A 23 -9.224 3.089 -0.892 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.035 3.712 2.495 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -10.424 5.411 2.207 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.679 5.283 -1.240 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.223 6.297 0.101 1.00 0.00 H new ATOM 316 N VAL A 24 -3.960 2.061 -0.529 1.00 0.00 N ATOM 317 CA VAL A 24 -2.731 2.029 -1.314 1.00 0.00 C ATOM 318 C VAL A 24 -1.519 2.096 -0.391 1.00 0.00 C ATOM 319 O VAL A 24 -1.488 2.891 0.543 1.00 0.00 O ATOM 320 CB VAL A 24 -2.668 3.200 -2.323 1.00 0.00 C ATOM 321 CG1 VAL A 24 -1.414 3.113 -3.181 1.00 0.00 C ATOM 322 CG2 VAL A 24 -3.911 3.228 -3.201 1.00 0.00 C ATOM 0 H VAL A 24 -4.021 2.839 0.127 1.00 0.00 H new ATOM 0 HA VAL A 24 -2.723 1.093 -1.873 1.00 0.00 H new ATOM 0 HB VAL A 24 -2.629 4.128 -1.753 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.394 3.948 -3.882 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -0.532 3.155 -2.542 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -1.417 2.174 -3.735 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -3.843 4.060 -3.902 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -3.986 2.292 -3.755 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -4.795 3.352 -2.576 1.00 0.00 H new ATOM 332 N CYS A 25 -0.528 1.260 -0.642 1.00 0.00 N ATOM 333 CA CYS A 25 0.671 1.248 0.181 1.00 0.00 C ATOM 334 C CYS A 25 1.511 2.495 -0.098 1.00 0.00 C ATOM 335 O CYS A 25 1.905 2.751 -1.239 1.00 0.00 O ATOM 336 CB CYS A 25 1.460 -0.032 -0.084 1.00 0.00 C ATOM 337 SG CYS A 25 0.464 -1.540 0.142 1.00 0.00 S ATOM 0 H CYS A 25 -0.528 0.583 -1.405 1.00 0.00 H new ATOM 0 HA CYS A 25 0.395 1.265 1.235 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.849 -0.009 -1.102 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.320 -0.067 0.585 1.00 0.00 H new ATOM 342 N TYR A 26 1.748 3.290 0.941 1.00 0.00 N ATOM 343 CA TYR A 26 2.496 4.533 0.800 1.00 0.00 C ATOM 344 C TYR A 26 3.482 4.728 1.946 1.00 0.00 C ATOM 345 O TYR A 26 3.187 4.408 3.099 1.00 0.00 O ATOM 346 CB TYR A 26 1.513 5.707 0.756 1.00 0.00 C ATOM 347 CG TYR A 26 2.146 7.051 0.477 1.00 0.00 C ATOM 348 CD1 TYR A 26 2.717 7.328 -0.757 1.00 0.00 C ATOM 349 CD2 TYR A 26 2.170 8.044 1.449 1.00 0.00 C ATOM 350 CE1 TYR A 26 3.294 8.556 -1.016 1.00 0.00 C ATOM 351 CE2 TYR A 26 2.745 9.274 1.197 1.00 0.00 C ATOM 352 CZ TYR A 26 3.306 9.525 -0.037 1.00 0.00 C ATOM 353 OH TYR A 26 3.882 10.748 -0.291 1.00 0.00 O ATOM 0 H TYR A 26 1.432 3.094 1.891 1.00 0.00 H new ATOM 0 HA TYR A 26 3.070 4.486 -0.126 1.00 0.00 H new ATOM 0 HB2 TYR A 26 0.764 5.507 -0.010 1.00 0.00 H new ATOM 0 HB3 TYR A 26 0.988 5.759 1.710 1.00 0.00 H new ATOM 0 HD1 TYR A 26 2.710 6.571 -1.527 1.00 0.00 H new ATOM 0 HD2 TYR A 26 1.732 7.851 2.417 1.00 0.00 H new ATOM 0 HE1 TYR A 26 3.734 8.756 -1.982 1.00 0.00 H new ATOM 0 HE2 TYR A 26 2.755 10.035 1.963 1.00 0.00 H new ATOM 0 HH TYR A 26 4.828 10.624 -0.513 1.00 0.00 H new ATOM 363 N ASN A 27 4.645 5.264 1.608 1.00 0.00 N ATOM 364 CA ASN A 27 5.703 5.539 2.582 1.00 0.00 C ATOM 365 C ASN A 27 6.660 6.556 1.986 1.00 0.00 C ATOM 366 O ASN A 27 7.746 6.220 1.516 1.00 0.00 O ATOM 367 CB ASN A 27 6.435 4.253 2.983 1.00 0.00 C ATOM 368 CG ASN A 27 7.668 4.496 3.833 1.00 0.00 C ATOM 369 OD1 ASN A 27 7.633 5.250 4.804 1.00 0.00 O ATOM 370 ND2 ASN A 27 8.760 3.833 3.484 1.00 0.00 N ATOM 0 H ASN A 27 4.887 5.523 0.651 1.00 0.00 H new ATOM 0 HA ASN A 27 5.263 5.947 3.492 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.747 3.609 3.531 1.00 0.00 H new ATOM 0 HB3 ASN A 27 6.726 3.714 2.081 1.00 0.00 H new ATOM 0 HD21 ASN A 27 9.616 3.938 4.029 1.00 0.00 H new ATOM 0 HD22 ASN A 27 8.745 3.218 2.671 1.00 0.00 H new ATOM 377 N GLY A 28 6.203 7.800 1.937 1.00 0.00 N ATOM 378 CA GLY A 28 6.986 8.861 1.330 1.00 0.00 C ATOM 379 C GLY A 28 6.805 8.826 -0.170 1.00 0.00 C ATOM 380 O GLY A 28 6.494 9.834 -0.804 1.00 0.00 O ATOM 0 H GLY A 28 5.300 8.095 2.308 1.00 0.00 H new ATOM 0 HA2 GLY A 28 6.673 9.829 1.722 1.00 0.00 H new ATOM 0 HA3 GLY A 28 8.039 8.740 1.583 1.00 0.00 H new ATOM 384 N ILE A 29 6.947 7.632 -0.711 1.00 0.00 N ATOM 385 CA ILE A 29 6.761 7.375 -2.119 1.00 0.00 C ATOM 386 C ILE A 29 5.680 6.310 -2.279 1.00 0.00 C ATOM 387 O ILE A 29 5.448 5.514 -1.356 1.00 0.00 O ATOM 388 CB ILE A 29 8.078 6.928 -2.809 1.00 0.00 C ATOM 389 CG1 ILE A 29 8.829 5.878 -1.975 1.00 0.00 C ATOM 390 CG2 ILE A 29 8.971 8.132 -3.070 1.00 0.00 C ATOM 391 CD1 ILE A 29 8.336 4.458 -2.170 1.00 0.00 C ATOM 0 H ILE A 29 7.199 6.803 -0.173 1.00 0.00 H new ATOM 0 HA ILE A 29 6.453 8.300 -2.607 1.00 0.00 H new ATOM 0 HB ILE A 29 7.813 6.466 -3.760 1.00 0.00 H new ATOM 0 HG12 ILE A 29 9.888 5.920 -2.228 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.742 6.139 -0.920 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.891 7.804 -3.554 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.451 8.837 -3.718 1.00 0.00 H new ATOM 0 HG23 ILE A 29 9.212 8.618 -2.125 1.00 0.00 H new ATOM 0 HD11 ILE A 29 8.919 3.781 -1.545 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.285 4.396 -1.889 1.00 0.00 H new ATOM 0 HD13 ILE A 29 8.449 4.174 -3.216 1.00 0.00 H new ATOM 403 N PRO A 30 4.981 6.295 -3.420 1.00 0.00 N ATOM 404 CA PRO A 30 3.917 5.331 -3.677 1.00 0.00 C ATOM 405 C PRO A 30 4.486 3.959 -4.023 1.00 0.00 C ATOM 406 O PRO A 30 5.317 3.831 -4.922 1.00 0.00 O ATOM 407 CB PRO A 30 3.162 5.919 -4.882 1.00 0.00 C ATOM 408 CG PRO A 30 3.770 7.264 -5.131 1.00 0.00 C ATOM 409 CD PRO A 30 5.150 7.218 -4.545 1.00 0.00 C ATOM 0 HA PRO A 30 3.278 5.181 -2.807 1.00 0.00 H new ATOM 0 HB2 PRO A 30 3.263 5.277 -5.757 1.00 0.00 H new ATOM 0 HB3 PRO A 30 2.096 6.005 -4.671 1.00 0.00 H new ATOM 0 HG2 PRO A 30 3.808 7.482 -6.198 1.00 0.00 H new ATOM 0 HG3 PRO A 30 3.176 8.051 -4.666 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.885 6.854 -5.263 1.00 0.00 H new ATOM 0 HD3 PRO A 30 5.486 8.202 -4.217 1.00 0.00 H new