USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 210 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 33 ASP C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 33 ASP C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 121:sc= -0.399 (180deg=-0.561) USER MOD Single : A 4 SER OG : rot 180:sc= -0.0445 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 THR OG1 : rot 64:sc= 1.11 USER MOD Single : A 13 LYS NZ :NH3+ 165:sc= -0.0355 (180deg=-0.291) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -158:sc= -0.333 (180deg=-1.27) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.073 K(o=-0.073,f=-1.5) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.182 0.679 -5.779 1.00 0.00 N ATOM 2 CA CYS A 1 1.184 -0.768 -5.868 1.00 0.00 C ATOM 3 C CYS A 1 -0.142 -1.251 -6.425 1.00 0.00 C ATOM 4 O CYS A 1 -1.198 -0.743 -6.053 1.00 0.00 O ATOM 5 CB CYS A 1 1.438 -1.397 -4.496 1.00 0.00 C ATOM 6 SG CYS A 1 3.029 -0.937 -3.746 1.00 0.00 S ATOM 0 H3 CYS A 1 1.341 0.966 -4.792 1.00 0.00 H new ATOM 0 HA CYS A 1 1.988 -1.073 -6.538 1.00 0.00 H new ATOM 0 HB2 CYS A 1 0.633 -1.105 -3.821 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.395 -2.482 -4.593 1.00 0.00 H new ATOM 11 N GLY A 2 -0.077 -2.234 -7.310 1.00 0.00 N ATOM 12 CA GLY A 2 -1.276 -2.789 -7.919 1.00 0.00 C ATOM 13 C GLY A 2 -2.089 -3.630 -6.953 1.00 0.00 C ATOM 14 O GLY A 2 -2.320 -4.814 -7.195 1.00 0.00 O ATOM 0 H GLY A 2 0.794 -2.664 -7.623 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -1.896 -1.976 -8.297 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -0.993 -3.400 -8.777 1.00 0.00 H new ATOM 18 N GLU A 3 -2.514 -3.017 -5.859 1.00 0.00 N ATOM 19 CA GLU A 3 -3.296 -3.695 -4.840 1.00 0.00 C ATOM 20 C GLU A 3 -4.377 -2.781 -4.290 1.00 0.00 C ATOM 21 O GLU A 3 -4.538 -1.642 -4.726 1.00 0.00 O ATOM 22 CB GLU A 3 -2.407 -4.132 -3.676 1.00 0.00 C ATOM 23 CG GLU A 3 -1.543 -5.344 -3.952 1.00 0.00 C ATOM 24 CD GLU A 3 -0.843 -5.828 -2.702 1.00 0.00 C ATOM 25 OE1 GLU A 3 -1.052 -5.223 -1.630 1.00 0.00 O ATOM 26 OE2 GLU A 3 -0.084 -6.810 -2.782 1.00 0.00 O ATOM 0 H GLU A 3 -2.326 -2.036 -5.654 1.00 0.00 H new ATOM 0 HA GLU A 3 -3.751 -4.567 -5.310 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.761 -3.299 -3.399 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -3.040 -4.344 -2.814 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -2.160 -6.146 -4.357 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -0.802 -5.097 -4.712 1.00 0.00 H new ATOM 33 N SER A 4 -5.095 -3.292 -3.309 1.00 0.00 N ATOM 34 CA SER A 4 -6.148 -2.554 -2.645 1.00 0.00 C ATOM 35 C SER A 4 -6.266 -3.062 -1.216 1.00 0.00 C ATOM 36 O SER A 4 -6.425 -4.263 -0.992 1.00 0.00 O ATOM 37 CB SER A 4 -7.477 -2.727 -3.386 1.00 0.00 C ATOM 38 OG SER A 4 -7.352 -2.363 -4.751 1.00 0.00 O ATOM 0 H SER A 4 -4.962 -4.237 -2.949 1.00 0.00 H new ATOM 0 HA SER A 4 -5.906 -1.491 -2.641 1.00 0.00 H new ATOM 0 HB2 SER A 4 -7.806 -3.763 -3.312 1.00 0.00 H new ATOM 0 HB3 SER A 4 -8.244 -2.114 -2.912 1.00 0.00 H new ATOM 0 HG SER A 4 -8.214 -2.484 -5.202 1.00 0.00 H new ATOM 44 N CYS A 5 -6.166 -2.164 -0.254 1.00 0.00 N ATOM 45 CA CYS A 5 -6.245 -2.538 1.152 1.00 0.00 C ATOM 46 C CYS A 5 -7.685 -2.797 1.584 1.00 0.00 C ATOM 47 O CYS A 5 -8.171 -2.211 2.551 1.00 0.00 O ATOM 48 CB CYS A 5 -5.610 -1.452 2.018 1.00 0.00 C ATOM 49 SG CYS A 5 -6.045 0.243 1.515 1.00 0.00 S ATOM 0 H CYS A 5 -6.029 -1.167 -0.418 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.693 -3.468 1.286 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.915 -1.603 3.054 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.526 -1.563 1.986 1.00 0.00 H new ATOM 54 N PHE A 6 -8.363 -3.689 0.867 1.00 0.00 N ATOM 55 CA PHE A 6 -9.741 -4.040 1.185 1.00 0.00 C ATOM 56 C PHE A 6 -9.820 -4.669 2.572 1.00 0.00 C ATOM 57 O PHE A 6 -10.788 -4.472 3.301 1.00 0.00 O ATOM 58 CB PHE A 6 -10.342 -4.968 0.114 1.00 0.00 C ATOM 59 CG PHE A 6 -9.365 -5.924 -0.525 1.00 0.00 C ATOM 60 CD1 PHE A 6 -8.663 -6.847 0.234 1.00 0.00 C ATOM 61 CD2 PHE A 6 -9.160 -5.898 -1.895 1.00 0.00 C ATOM 62 CE1 PHE A 6 -7.775 -7.722 -0.360 1.00 0.00 C ATOM 63 CE2 PHE A 6 -8.272 -6.772 -2.495 1.00 0.00 C ATOM 64 CZ PHE A 6 -7.578 -7.684 -1.726 1.00 0.00 C ATOM 0 H PHE A 6 -7.978 -4.182 0.061 1.00 0.00 H new ATOM 0 HA PHE A 6 -10.335 -3.126 1.190 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -11.148 -5.545 0.567 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -10.789 -4.354 -0.667 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -8.812 -6.882 1.303 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -9.700 -5.186 -2.502 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -7.235 -8.436 0.244 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.122 -6.741 -3.564 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.882 -8.366 -2.192 1.00 0.00 H new ATOM 74 N LEU A 7 -8.773 -5.397 2.941 1.00 0.00 N ATOM 75 CA LEU A 7 -8.699 -6.028 4.251 1.00 0.00 C ATOM 76 C LEU A 7 -7.909 -5.143 5.210 1.00 0.00 C ATOM 77 O LEU A 7 -7.222 -5.633 6.104 1.00 0.00 O ATOM 78 CB LEU A 7 -8.045 -7.409 4.146 1.00 0.00 C ATOM 79 CG LEU A 7 -8.803 -8.428 3.293 1.00 0.00 C ATOM 80 CD1 LEU A 7 -8.026 -9.732 3.207 1.00 0.00 C ATOM 81 CD2 LEU A 7 -10.194 -8.670 3.860 1.00 0.00 C ATOM 0 H LEU A 7 -7.960 -5.565 2.348 1.00 0.00 H new ATOM 0 HA LEU A 7 -9.711 -6.155 4.635 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -7.043 -7.288 3.734 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.929 -7.815 5.151 1.00 0.00 H new ATOM 0 HG LEU A 7 -8.909 -8.024 2.286 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -8.579 -10.446 2.597 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -7.052 -9.546 2.754 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -7.889 -10.141 4.208 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -10.718 -9.397 3.240 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -10.111 -9.053 4.877 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -10.751 -7.733 3.869 1.00 0.00 H new ATOM 93 N GLY A 8 -8.011 -3.834 5.006 1.00 0.00 N ATOM 94 CA GLY A 8 -7.310 -2.880 5.845 1.00 0.00 C ATOM 95 C GLY A 8 -5.841 -2.728 5.486 1.00 0.00 C ATOM 96 O GLY A 8 -5.336 -1.613 5.370 1.00 0.00 O ATOM 0 H GLY A 8 -8.573 -3.413 4.266 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -7.799 -1.909 5.765 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.392 -3.193 6.886 1.00 0.00 H new ATOM 100 N THR A 9 -5.149 -3.843 5.322 1.00 0.00 N ATOM 101 CA THR A 9 -3.733 -3.822 4.996 1.00 0.00 C ATOM 102 C THR A 9 -3.458 -4.389 3.610 1.00 0.00 C ATOM 103 O THR A 9 -4.160 -5.290 3.144 1.00 0.00 O ATOM 104 CB THR A 9 -2.920 -4.627 6.026 1.00 0.00 C ATOM 105 OG1 THR A 9 -3.528 -5.908 6.231 1.00 0.00 O ATOM 106 CG2 THR A 9 -2.823 -3.889 7.351 1.00 0.00 C ATOM 0 H THR A 9 -5.547 -4.778 5.410 1.00 0.00 H new ATOM 0 HA THR A 9 -3.428 -2.776 5.015 1.00 0.00 H new ATOM 0 HB THR A 9 -1.911 -4.757 5.633 1.00 0.00 H new ATOM 0 HG1 THR A 9 -3.006 -6.417 6.886 1.00 0.00 H new ATOM 0 HG21 THR A 9 -2.243 -4.483 8.057 1.00 0.00 H new ATOM 0 HG22 THR A 9 -2.333 -2.928 7.197 1.00 0.00 H new ATOM 0 HG23 THR A 9 -3.824 -3.726 7.751 1.00 0.00 H new ATOM 114 N CYS A 10 -2.415 -3.874 2.977 1.00 0.00 N ATOM 115 CA CYS A 10 -2.000 -4.339 1.664 1.00 0.00 C ATOM 116 C CYS A 10 -1.206 -5.631 1.835 1.00 0.00 C ATOM 117 O CYS A 10 -0.763 -5.940 2.944 1.00 0.00 O ATOM 118 CB CYS A 10 -1.152 -3.271 0.973 1.00 0.00 C ATOM 119 SG CYS A 10 -1.844 -1.587 1.109 1.00 0.00 S ATOM 0 H CYS A 10 -1.835 -3.126 3.357 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.874 -4.529 1.040 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.151 -3.279 1.404 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.048 -3.528 -0.081 1.00 0.00 H new ATOM 124 N TYR A 11 -1.025 -6.389 0.764 1.00 0.00 N ATOM 125 CA TYR A 11 -0.283 -7.636 0.855 1.00 0.00 C ATOM 126 C TYR A 11 1.203 -7.405 0.601 1.00 0.00 C ATOM 127 O TYR A 11 2.052 -7.875 1.366 1.00 0.00 O ATOM 128 CB TYR A 11 -0.837 -8.669 -0.129 1.00 0.00 C ATOM 129 CG TYR A 11 -0.385 -10.080 0.175 1.00 0.00 C ATOM 130 CD1 TYR A 11 -0.454 -10.582 1.468 1.00 0.00 C ATOM 131 CD2 TYR A 11 0.108 -10.909 -0.825 1.00 0.00 C ATOM 132 CE1 TYR A 11 -0.045 -11.867 1.759 1.00 0.00 C ATOM 133 CE2 TYR A 11 0.520 -12.198 -0.542 1.00 0.00 C ATOM 134 CZ TYR A 11 0.442 -12.671 0.752 1.00 0.00 C ATOM 135 OH TYR A 11 0.851 -13.953 1.038 1.00 0.00 O ATOM 0 H TYR A 11 -1.377 -6.166 -0.167 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.401 -8.024 1.867 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -1.926 -8.631 -0.111 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.525 -8.404 -1.139 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.835 -9.955 2.260 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.170 -10.541 -1.838 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.106 -12.240 2.771 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.901 -12.831 -1.329 1.00 0.00 H new ATOM 0 HH TYR A 11 1.166 -14.387 0.218 1.00 0.00 H new ATOM 145 N THR A 12 1.515 -6.685 -0.469 1.00 0.00 N ATOM 146 CA THR A 12 2.898 -6.399 -0.814 1.00 0.00 C ATOM 147 C THR A 12 3.553 -5.526 0.259 1.00 0.00 C ATOM 148 O THR A 12 3.135 -4.388 0.509 1.00 0.00 O ATOM 149 CB THR A 12 3.008 -5.713 -2.192 1.00 0.00 C ATOM 150 OG1 THR A 12 2.442 -6.557 -3.203 1.00 0.00 O ATOM 151 CG2 THR A 12 4.458 -5.413 -2.545 1.00 0.00 C ATOM 0 H THR A 12 0.828 -6.290 -1.111 1.00 0.00 H new ATOM 0 HA THR A 12 3.425 -7.352 -0.867 1.00 0.00 H new ATOM 0 HB THR A 12 2.460 -4.772 -2.142 1.00 0.00 H new ATOM 0 HG1 THR A 12 1.483 -6.670 -3.036 1.00 0.00 H new ATOM 0 HG21 THR A 12 4.502 -4.930 -3.521 1.00 0.00 H new ATOM 0 HG22 THR A 12 4.886 -4.751 -1.793 1.00 0.00 H new ATOM 0 HG23 THR A 12 5.025 -6.343 -2.574 1.00 0.00 H new ATOM 159 N LYS A 13 4.581 -6.078 0.896 1.00 0.00 N ATOM 160 CA LYS A 13 5.297 -5.376 1.948 1.00 0.00 C ATOM 161 C LYS A 13 5.951 -4.122 1.397 1.00 0.00 C ATOM 162 O LYS A 13 6.647 -4.162 0.385 1.00 0.00 O ATOM 163 CB LYS A 13 6.345 -6.292 2.585 1.00 0.00 C ATOM 164 CG LYS A 13 5.774 -7.609 3.090 1.00 0.00 C ATOM 165 CD LYS A 13 6.847 -8.487 3.717 1.00 0.00 C ATOM 166 CE LYS A 13 7.352 -7.911 5.031 1.00 0.00 C ATOM 167 NZ LYS A 13 6.279 -7.861 6.064 1.00 0.00 N ATOM 0 H LYS A 13 4.936 -7.014 0.699 1.00 0.00 H new ATOM 0 HA LYS A 13 4.583 -5.083 2.717 1.00 0.00 H new ATOM 0 HB2 LYS A 13 7.126 -6.500 1.854 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.817 -5.768 3.416 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.993 -7.409 3.824 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.305 -8.143 2.263 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.445 -9.486 3.889 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.681 -8.594 3.023 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.181 -8.516 5.398 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.740 -6.907 4.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.705 -7.709 7.000 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.627 -7.080 5.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.755 -8.759 6.064 1.00 0.00 H new ATOM 181 N GLY A 14 5.694 -3.008 2.057 1.00 0.00 N ATOM 182 CA GLY A 14 6.229 -1.746 1.612 1.00 0.00 C ATOM 183 C GLY A 14 5.125 -0.859 1.089 1.00 0.00 C ATOM 184 O GLY A 14 5.218 0.368 1.144 1.00 0.00 O ATOM 0 H GLY A 14 5.120 -2.957 2.899 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.742 -1.251 2.436 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.970 -1.914 0.830 1.00 0.00 H new ATOM 188 N CYS A 15 4.068 -1.495 0.593 1.00 0.00 N ATOM 189 CA CYS A 15 2.920 -0.773 0.067 1.00 0.00 C ATOM 190 C CYS A 15 2.024 -0.325 1.218 1.00 0.00 C ATOM 191 O CYS A 15 1.477 -1.145 1.954 1.00 0.00 O ATOM 192 CB CYS A 15 2.165 -1.653 -0.935 1.00 0.00 C ATOM 193 SG CYS A 15 3.236 -2.296 -2.257 1.00 0.00 S ATOM 0 H CYS A 15 3.985 -2.511 0.545 1.00 0.00 H new ATOM 0 HA CYS A 15 3.254 0.119 -0.463 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.708 -2.489 -0.405 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.354 -1.076 -1.379 1.00 0.00 H new ATOM 198 N SER A 16 1.898 0.984 1.376 1.00 0.00 N ATOM 199 CA SER A 16 1.095 1.559 2.438 1.00 0.00 C ATOM 200 C SER A 16 -0.303 1.867 1.931 1.00 0.00 C ATOM 201 O SER A 16 -0.469 2.359 0.815 1.00 0.00 O ATOM 202 CB SER A 16 1.764 2.827 2.964 1.00 0.00 C ATOM 203 OG SER A 16 3.119 2.576 3.302 1.00 0.00 O ATOM 0 H SER A 16 2.348 1.673 0.773 1.00 0.00 H new ATOM 0 HA SER A 16 1.015 0.840 3.253 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.712 3.612 2.209 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.227 3.191 3.840 1.00 0.00 H new ATOM 0 HG SER A 16 3.531 3.400 3.635 1.00 0.00 H new ATOM 209 N CYS A 17 -1.300 1.565 2.739 1.00 0.00 N ATOM 210 CA CYS A 17 -2.679 1.801 2.355 1.00 0.00 C ATOM 211 C CYS A 17 -3.057 3.272 2.473 1.00 0.00 C ATOM 212 O CYS A 17 -2.993 3.862 3.551 1.00 0.00 O ATOM 213 CB CYS A 17 -3.621 0.948 3.213 1.00 0.00 C ATOM 214 SG CYS A 17 -5.391 1.377 3.062 1.00 0.00 S ATOM 0 H CYS A 17 -1.182 1.156 3.666 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.781 1.515 1.308 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.491 -0.099 2.940 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.326 1.044 4.258 1.00 0.00 H new ATOM 219 N GLY A 18 -3.495 3.837 1.360 1.00 0.00 N ATOM 220 CA GLY A 18 -3.943 5.210 1.343 1.00 0.00 C ATOM 221 C GLY A 18 -5.432 5.241 1.599 1.00 0.00 C ATOM 222 O GLY A 18 -6.129 4.307 1.170 1.00 0.00 O ATOM 0 H GLY A 18 -3.548 3.362 0.459 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -3.417 5.788 2.103 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.716 5.669 0.381 1.00 0.00 H new ATOM 226 N GLU A 19 -5.932 6.267 2.309 1.00 0.00 N ATOM 227 CA GLU A 19 -7.363 6.352 2.637 1.00 0.00 C ATOM 228 C GLU A 19 -8.245 6.641 1.417 1.00 0.00 C ATOM 229 O GLU A 19 -9.225 7.380 1.471 1.00 0.00 O ATOM 230 CB GLU A 19 -7.632 7.354 3.758 1.00 0.00 C ATOM 231 CG GLU A 19 -8.999 7.164 4.412 1.00 0.00 C ATOM 232 CD GLU A 19 -9.331 5.700 4.691 1.00 0.00 C ATOM 233 OE1 GLU A 19 -9.582 4.936 3.724 1.00 0.00 O ATOM 234 OE2 GLU A 19 -9.338 5.306 5.870 1.00 0.00 O ATOM 0 H GLU A 19 -5.371 7.042 2.663 1.00 0.00 H new ATOM 0 HA GLU A 19 -7.642 5.361 2.996 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -6.856 7.259 4.517 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -7.564 8.366 3.358 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -9.028 7.722 5.348 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -9.767 7.588 3.765 1.00 0.00 H new ATOM 241 N TRP A 20 -7.915 5.968 0.350 1.00 0.00 N ATOM 242 CA TRP A 20 -8.654 6.003 -0.886 1.00 0.00 C ATOM 243 C TRP A 20 -8.785 4.549 -1.271 1.00 0.00 C ATOM 244 O TRP A 20 -9.138 4.184 -2.388 1.00 0.00 O ATOM 245 CB TRP A 20 -7.919 6.814 -1.958 1.00 0.00 C ATOM 246 CG TRP A 20 -7.753 8.253 -1.575 1.00 0.00 C ATOM 247 CD1 TRP A 20 -6.600 8.878 -1.194 1.00 0.00 C ATOM 248 CD2 TRP A 20 -8.788 9.239 -1.500 1.00 0.00 C ATOM 249 NE1 TRP A 20 -6.854 10.195 -0.900 1.00 0.00 N ATOM 250 CE2 TRP A 20 -8.192 10.440 -1.079 1.00 0.00 C ATOM 251 CE3 TRP A 20 -10.163 9.221 -1.755 1.00 0.00 C ATOM 252 CZ2 TRP A 20 -8.923 11.613 -0.903 1.00 0.00 C ATOM 253 CZ3 TRP A 20 -10.888 10.384 -1.580 1.00 0.00 C ATOM 254 CH2 TRP A 20 -10.267 11.566 -1.158 1.00 0.00 C ATOM 0 H TRP A 20 -7.097 5.359 0.313 1.00 0.00 H new ATOM 0 HA TRP A 20 -9.622 6.493 -0.783 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -6.938 6.373 -2.134 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -8.469 6.752 -2.897 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -5.631 8.406 -1.133 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -6.161 10.880 -0.598 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -10.649 8.314 -2.083 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -8.447 12.526 -0.577 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -11.951 10.381 -1.772 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -10.861 12.459 -1.031 1.00 0.00 H new ATOM 265 N LYS A 21 -8.448 3.733 -0.262 1.00 0.00 N ATOM 266 CA LYS A 21 -8.449 2.287 -0.335 1.00 0.00 C ATOM 267 C LYS A 21 -7.439 1.836 -1.381 1.00 0.00 C ATOM 268 O LYS A 21 -7.672 0.895 -2.139 1.00 0.00 O ATOM 269 CB LYS A 21 -9.859 1.763 -0.615 1.00 0.00 C ATOM 270 CG LYS A 21 -10.132 0.394 -0.008 1.00 0.00 C ATOM 271 CD LYS A 21 -9.834 0.351 1.494 1.00 0.00 C ATOM 272 CE LYS A 21 -10.637 1.380 2.293 1.00 0.00 C ATOM 273 NZ LYS A 21 -9.850 2.614 2.578 1.00 0.00 N ATOM 0 H LYS A 21 -8.160 4.085 0.651 1.00 0.00 H new ATOM 0 HA LYS A 21 -8.148 1.866 0.624 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -10.586 2.475 -0.226 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -10.010 1.710 -1.693 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -11.175 0.126 -0.176 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -9.525 -0.354 -0.518 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -10.053 -0.647 1.874 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -8.770 0.526 1.653 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -11.537 1.646 1.738 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -10.962 0.934 3.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -10.258 3.104 3.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -8.863 2.357 2.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -9.878 3.243 1.750 1.00 0.00 H new ATOM 287 N LEU A 22 -6.306 2.533 -1.397 1.00 0.00 N ATOM 288 CA LEU A 22 -5.230 2.241 -2.339 1.00 0.00 C ATOM 289 C LEU A 22 -3.982 1.784 -1.597 1.00 0.00 C ATOM 290 O LEU A 22 -3.970 1.741 -0.371 1.00 0.00 O ATOM 291 CB LEU A 22 -4.913 3.483 -3.173 1.00 0.00 C ATOM 292 CG LEU A 22 -6.073 4.007 -4.019 1.00 0.00 C ATOM 293 CD1 LEU A 22 -5.687 5.307 -4.707 1.00 0.00 C ATOM 294 CD2 LEU A 22 -6.498 2.965 -5.044 1.00 0.00 C ATOM 0 H LEU A 22 -6.109 3.308 -0.764 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.557 1.439 -3.001 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.584 4.277 -2.503 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.076 3.255 -3.833 1.00 0.00 H new ATOM 0 HG LEU A 22 -6.918 4.206 -3.360 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -6.525 5.665 -5.305 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -5.432 6.054 -3.956 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -4.827 5.135 -5.354 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -7.325 3.355 -5.638 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.658 2.735 -5.699 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.816 2.058 -4.530 1.00 0.00 H new ATOM 306 N CYS A 23 -2.931 1.459 -2.335 1.00 0.00 N ATOM 307 CA CYS A 23 -1.684 1.017 -1.729 1.00 0.00 C ATOM 308 C CYS A 23 -0.492 1.575 -2.489 1.00 0.00 C ATOM 309 O CYS A 23 -0.396 1.413 -3.699 1.00 0.00 O ATOM 310 CB CYS A 23 -1.610 -0.513 -1.714 1.00 0.00 C ATOM 311 SG CYS A 23 -2.841 -1.318 -0.638 1.00 0.00 S ATOM 0 H CYS A 23 -2.917 1.493 -3.354 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.657 1.388 -0.704 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.740 -0.881 -2.732 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.613 -0.813 -1.392 1.00 0.00 H new ATOM 316 N TYR A 24 0.423 2.218 -1.778 1.00 0.00 N ATOM 317 CA TYR A 24 1.607 2.782 -2.412 1.00 0.00 C ATOM 318 C TYR A 24 2.862 2.428 -1.627 1.00 0.00 C ATOM 319 O TYR A 24 2.971 2.711 -0.435 1.00 0.00 O ATOM 320 CB TYR A 24 1.468 4.303 -2.597 1.00 0.00 C ATOM 321 CG TYR A 24 0.766 5.024 -1.462 1.00 0.00 C ATOM 322 CD1 TYR A 24 1.351 5.145 -0.208 1.00 0.00 C ATOM 323 CD2 TYR A 24 -0.486 5.595 -1.657 1.00 0.00 C ATOM 324 CE1 TYR A 24 0.709 5.811 0.819 1.00 0.00 C ATOM 325 CE2 TYR A 24 -1.134 6.264 -0.636 1.00 0.00 C ATOM 326 CZ TYR A 24 -0.533 6.368 0.600 1.00 0.00 C ATOM 327 OH TYR A 24 -1.177 7.031 1.620 1.00 0.00 O ATOM 0 H TYR A 24 0.370 2.362 -0.770 1.00 0.00 H new ATOM 0 HA TYR A 24 1.701 2.341 -3.405 1.00 0.00 H new ATOM 0 HB2 TYR A 24 2.463 4.732 -2.720 1.00 0.00 H new ATOM 0 HB3 TYR A 24 0.922 4.493 -3.521 1.00 0.00 H new ATOM 0 HD1 TYR A 24 2.324 4.711 -0.032 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -0.961 5.514 -2.624 1.00 0.00 H new ATOM 0 HE1 TYR A 24 1.178 5.895 1.788 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -2.106 6.703 -0.806 1.00 0.00 H new ATOM 0 HH TYR A 24 -2.041 7.364 1.299 1.00 0.00 H new ATOM 337 N GLY A 25 3.792 1.786 -2.305 1.00 0.00 N ATOM 338 CA GLY A 25 5.029 1.365 -1.689 1.00 0.00 C ATOM 339 C GLY A 25 6.020 2.486 -1.513 1.00 0.00 C ATOM 340 O GLY A 25 6.055 3.434 -2.303 1.00 0.00 O ATOM 0 H GLY A 25 3.710 1.544 -3.292 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.811 0.926 -0.715 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.481 0.582 -2.297 1.00 0.00 H new ATOM 344 N THR A 26 6.836 2.367 -0.482 1.00 0.00 N ATOM 345 CA THR A 26 7.854 3.355 -0.196 1.00 0.00 C ATOM 346 C THR A 26 9.189 2.660 0.067 1.00 0.00 C ATOM 347 O THR A 26 9.300 1.792 0.935 1.00 0.00 O ATOM 348 CB THR A 26 7.459 4.246 1.008 1.00 0.00 C ATOM 349 OG1 THR A 26 8.501 5.187 1.302 1.00 0.00 O ATOM 350 CG2 THR A 26 7.157 3.415 2.250 1.00 0.00 C ATOM 0 H THR A 26 6.811 1.588 0.175 1.00 0.00 H new ATOM 0 HA THR A 26 7.952 4.005 -1.065 1.00 0.00 H new ATOM 0 HB THR A 26 6.553 4.783 0.728 1.00 0.00 H new ATOM 0 HG1 THR A 26 8.234 5.743 2.064 1.00 0.00 H new ATOM 0 HG21 THR A 26 6.884 4.076 3.073 1.00 0.00 H new ATOM 0 HG22 THR A 26 6.331 2.735 2.041 1.00 0.00 H new ATOM 0 HG23 THR A 26 8.040 2.839 2.526 1.00 0.00 H new ATOM 358 N ASN A 27 10.196 3.031 -0.704 1.00 0.00 N ATOM 359 CA ASN A 27 11.519 2.443 -0.566 1.00 0.00 C ATOM 360 C ASN A 27 12.566 3.460 -0.980 1.00 0.00 C ATOM 361 O ASN A 27 12.459 4.062 -2.047 1.00 0.00 O ATOM 362 CB ASN A 27 11.638 1.176 -1.424 1.00 0.00 C ATOM 363 CG ASN A 27 12.877 0.356 -1.099 1.00 0.00 C ATOM 364 OD1 ASN A 27 14.004 0.833 -1.202 1.00 0.00 O ATOM 365 ND2 ASN A 27 12.671 -0.892 -0.707 1.00 0.00 N ATOM 0 H ASN A 27 10.123 3.739 -1.435 1.00 0.00 H new ATOM 0 HA ASN A 27 11.679 2.163 0.475 1.00 0.00 H new ATOM 0 HB2 ASN A 27 10.751 0.559 -1.277 1.00 0.00 H new ATOM 0 HB3 ASN A 27 11.660 1.457 -2.477 1.00 0.00 H new ATOM 0 HD21 ASN A 27 13.463 -1.492 -0.479 1.00 0.00 H new ATOM 0 HD22 ASN A 27 11.720 -1.253 -0.633 1.00 0.00 H new ATOM 372 N GLY A 28 13.561 3.663 -0.125 1.00 0.00 N ATOM 373 CA GLY A 28 14.613 4.624 -0.412 1.00 0.00 C ATOM 374 C GLY A 28 14.070 6.029 -0.598 1.00 0.00 C ATOM 375 O GLY A 28 14.572 6.793 -1.419 1.00 0.00 O ATOM 0 H GLY A 28 13.660 3.177 0.767 1.00 0.00 H new ATOM 0 HA2 GLY A 28 15.338 4.621 0.402 1.00 0.00 H new ATOM 0 HA3 GLY A 28 15.145 4.320 -1.313 1.00 0.00 H new ATOM 379 N GLY A 29 13.033 6.359 0.165 1.00 0.00 N ATOM 380 CA GLY A 29 12.419 7.671 0.074 1.00 0.00 C ATOM 381 C GLY A 29 11.708 7.888 -1.248 1.00 0.00 C ATOM 382 O GLY A 29 11.503 9.022 -1.673 1.00 0.00 O ATOM 0 H GLY A 29 12.604 5.736 0.850 1.00 0.00 H new ATOM 0 HA2 GLY A 29 11.707 7.793 0.890 1.00 0.00 H new ATOM 0 HA3 GLY A 29 13.184 8.437 0.201 1.00 0.00 H new ATOM 386 N THR A 30 11.322 6.796 -1.893 1.00 0.00 N ATOM 387 CA THR A 30 10.626 6.866 -3.163 1.00 0.00 C ATOM 388 C THR A 30 9.242 6.245 -3.030 1.00 0.00 C ATOM 389 O THR A 30 9.094 5.151 -2.484 1.00 0.00 O ATOM 390 CB THR A 30 11.414 6.137 -4.267 1.00 0.00 C ATOM 391 OG1 THR A 30 12.774 6.593 -4.274 1.00 0.00 O ATOM 392 CG2 THR A 30 10.791 6.380 -5.635 1.00 0.00 C ATOM 0 H THR A 30 11.482 5.848 -1.553 1.00 0.00 H new ATOM 0 HA THR A 30 10.532 7.916 -3.441 1.00 0.00 H new ATOM 0 HB THR A 30 11.383 5.068 -4.057 1.00 0.00 H new ATOM 0 HG1 THR A 30 13.272 6.125 -4.977 1.00 0.00 H new ATOM 0 HG21 THR A 30 11.367 5.854 -6.396 1.00 0.00 H new ATOM 0 HG22 THR A 30 9.765 6.012 -5.638 1.00 0.00 H new ATOM 0 HG23 THR A 30 10.794 7.448 -5.852 1.00 0.00 H new ATOM 400 N ILE A 31 8.238 6.953 -3.522 1.00 0.00 N ATOM 401 CA ILE A 31 6.863 6.483 -3.458 1.00 0.00 C ATOM 402 C ILE A 31 6.417 5.956 -4.817 1.00 0.00 C ATOM 403 O ILE A 31 6.592 6.622 -5.837 1.00 0.00 O ATOM 404 CB ILE A 31 5.904 7.611 -3.011 1.00 0.00 C ATOM 405 CG1 ILE A 31 6.347 8.198 -1.666 1.00 0.00 C ATOM 406 CG2 ILE A 31 4.471 7.099 -2.922 1.00 0.00 C ATOM 407 CD1 ILE A 31 6.323 7.204 -0.523 1.00 0.00 C ATOM 0 H ILE A 31 8.351 7.861 -3.973 1.00 0.00 H new ATOM 0 HA ILE A 31 6.826 5.679 -2.723 1.00 0.00 H new ATOM 0 HB ILE A 31 5.940 8.402 -3.760 1.00 0.00 H new ATOM 0 HG12 ILE A 31 7.357 8.594 -1.769 1.00 0.00 H new ATOM 0 HG13 ILE A 31 5.699 9.039 -1.417 1.00 0.00 H new ATOM 0 HG21 ILE A 31 3.814 7.909 -2.606 1.00 0.00 H new ATOM 0 HG22 ILE A 31 4.153 6.735 -3.899 1.00 0.00 H new ATOM 0 HG23 ILE A 31 4.419 6.286 -2.197 1.00 0.00 H new ATOM 0 HD11 ILE A 31 6.649 7.695 0.394 1.00 0.00 H new ATOM 0 HD12 ILE A 31 5.309 6.826 -0.391 1.00 0.00 H new ATOM 0 HD13 ILE A 31 6.993 6.374 -0.748 1.00 0.00 H new ATOM 419 N PHE A 32 5.837 4.768 -4.821 1.00 0.00 N ATOM 420 CA PHE A 32 5.354 4.151 -6.047 1.00 0.00 C ATOM 421 C PHE A 32 4.084 3.363 -5.764 1.00 0.00 C ATOM 422 O PHE A 32 4.025 2.580 -4.821 1.00 0.00 O ATOM 423 CB PHE A 32 6.440 3.259 -6.671 1.00 0.00 C ATOM 424 CG PHE A 32 7.289 2.526 -5.666 1.00 0.00 C ATOM 425 CD1 PHE A 32 6.806 1.410 -5.002 1.00 0.00 C ATOM 426 CD2 PHE A 32 8.571 2.968 -5.377 1.00 0.00 C ATOM 427 CE1 PHE A 32 7.583 0.750 -4.071 1.00 0.00 C ATOM 428 CE2 PHE A 32 9.353 2.311 -4.449 1.00 0.00 C ATOM 429 CZ PHE A 32 8.860 1.202 -3.794 1.00 0.00 C ATOM 0 H PHE A 32 5.688 4.207 -3.982 1.00 0.00 H new ATOM 0 HA PHE A 32 5.118 4.933 -6.769 1.00 0.00 H new ATOM 0 HB2 PHE A 32 5.963 2.531 -7.327 1.00 0.00 H new ATOM 0 HB3 PHE A 32 7.087 3.876 -7.295 1.00 0.00 H new ATOM 0 HD1 PHE A 32 5.810 1.052 -5.215 1.00 0.00 H new ATOM 0 HD2 PHE A 32 8.962 3.837 -5.884 1.00 0.00 H new ATOM 0 HE1 PHE A 32 7.194 -0.118 -3.560 1.00 0.00 H new ATOM 0 HE2 PHE A 32 10.351 2.665 -4.236 1.00 0.00 H new ATOM 0 HZ PHE A 32 9.470 0.688 -3.066 1.00 0.00 H new ATOM 439 N ASP A 33 3.059 3.601 -6.567 1.00 0.00 N ATOM 440 CA ASP A 33 1.774 2.938 -6.387 1.00 0.00 C ATOM 441 C ASP A 33 1.891 1.433 -6.600 1.00 0.00 C ATOM 442 O ASP A 33 2.606 0.970 -7.492 1.00 0.00 O ATOM 443 CB ASP A 33 0.733 3.523 -7.344 1.00 0.00 C ATOM 444 CG ASP A 33 -0.662 2.992 -7.075 1.00 0.00 C ATOM 445 OD1 ASP A 33 -1.192 3.250 -5.973 1.00 0.00 O ATOM 446 OD2 ASP A 33 -1.223 2.319 -7.962 1.00 0.00 O ATOM 0 H ASP A 33 3.091 4.250 -7.353 1.00 0.00 H new ATOM 0 HA ASP A 33 1.452 3.111 -5.360 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.729 4.609 -7.253 1.00 0.00 H new ATOM 0 HB3 ASP A 33 1.016 3.290 -8.371 1.00 0.00 H new