USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 0 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 1 ALA N :NH3+ -159:sc= 2.45 (180deg=2.24) USER MOD Single : A 2 TYR OH : rot 23:sc= 1.29 USER MOD Single : A 3 LYS NZ :NH3+ 152:sc= 2.18 (180deg=1.62) USER MOD Single : A 7 SER OG : rot 180:sc= 0.0406 USER MOD Single : A 10 SER OG : rot -80:sc= 0.979 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.539 K(o=0.54,f=-0.43) USER MOD Single : A 24 SER OG : rot 38:sc= 1.25 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=-0.032) USER MOD Single : A 28 SER OG : rot -97:sc= 1.36 USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 ASN : amide:sc= -0.0399 X(o=-0.04,f=0) USER MOD Single : A 45 ASN : amide:sc= -0.131! X(o=-0.13!,f=-0.024) USER MOD Single : A 54 GLN : amide:sc= 0.389 X(o=0.39,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -3.735 3.985 9.011 1.00 0.00 N ATOM 2 CA ALA A 1 -2.750 3.204 8.252 1.00 0.00 C ATOM 3 C ALA A 1 -2.653 1.772 8.793 1.00 0.00 C ATOM 4 O ALA A 1 -2.430 1.568 9.987 1.00 0.00 O ATOM 5 CB ALA A 1 -1.377 3.880 8.281 1.00 0.00 C ATOM 0 H1 ALA A 1 -4.048 4.797 8.441 1.00 0.00 H new ATOM 0 H2 ALA A 1 -4.554 3.385 9.237 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.302 4.327 9.893 1.00 0.00 H new ATOM 0 HA ALA A 1 -3.087 3.157 7.217 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -0.665 3.282 7.712 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.451 4.874 7.839 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -1.036 3.966 9.313 1.00 0.00 H new ATOM 6 N TYR A 2 -2.783 0.794 7.897 1.00 0.00 N ATOM 7 CA TYR A 2 -2.285 -0.576 8.026 1.00 0.00 C ATOM 8 C TYR A 2 -0.783 -0.516 7.827 1.00 0.00 C ATOM 9 O TYR A 2 -0.171 0.537 8.011 1.00 0.00 O ATOM 10 CB TYR A 2 -3.038 -1.432 6.989 1.00 0.00 C ATOM 11 CG TYR A 2 -4.539 -1.178 6.931 1.00 0.00 C ATOM 12 CD1 TYR A 2 -5.257 -0.912 8.114 1.00 0.00 C ATOM 13 CD2 TYR A 2 -5.171 -0.994 5.684 1.00 0.00 C ATOM 14 CE1 TYR A 2 -6.532 -0.326 8.048 1.00 0.00 C ATOM 15 CE2 TYR A 2 -6.466 -0.450 5.623 1.00 0.00 C ATOM 16 CZ TYR A 2 -7.117 -0.049 6.801 1.00 0.00 C ATOM 17 OH TYR A 2 -8.312 0.601 6.734 1.00 0.00 O ATOM 0 H TYR A 2 -3.266 0.945 7.011 1.00 0.00 H new ATOM 0 HA TYR A 2 -2.461 -1.034 8.999 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -2.612 -1.244 6.003 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -2.869 -2.485 7.214 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -4.826 -1.159 9.073 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -4.659 -1.271 4.774 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -7.064 -0.088 8.958 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -6.961 -0.340 4.669 1.00 0.00 H new ATOM 0 HH TYR A 2 -8.451 1.115 7.557 1.00 0.00 H new ATOM 18 N LYS A 3 -0.197 -1.619 7.382 1.00 0.00 N ATOM 19 CA LYS A 3 0.946 -1.428 6.523 1.00 0.00 C ATOM 20 C LYS A 3 0.558 -2.156 5.266 1.00 0.00 C ATOM 21 O LYS A 3 -0.538 -2.696 5.163 1.00 0.00 O ATOM 22 CB LYS A 3 2.269 -1.880 7.153 1.00 0.00 C ATOM 23 CG LYS A 3 2.331 -3.340 7.562 1.00 0.00 C ATOM 24 CD LYS A 3 3.713 -3.960 7.307 1.00 0.00 C ATOM 25 CE LYS A 3 4.830 -3.336 8.148 1.00 0.00 C ATOM 26 NZ LYS A 3 4.720 -3.663 9.582 1.00 0.00 N ATOM 0 H LYS A 3 -0.470 -2.581 7.584 1.00 0.00 H new ATOM 0 HA LYS A 3 1.162 -0.378 6.327 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.074 -1.684 6.445 1.00 0.00 H new ATOM 0 HB3 LYS A 3 2.461 -1.266 8.033 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.085 -3.429 8.620 1.00 0.00 H new ATOM 0 HG3 LYS A 3 1.576 -3.901 7.011 1.00 0.00 H new ATOM 0 HD2 LYS A 3 3.666 -5.029 7.516 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.961 -3.852 6.251 1.00 0.00 H new ATOM 0 HE2 LYS A 3 5.794 -3.681 7.775 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.809 -2.253 8.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 5.666 -3.651 10.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 4.115 -2.960 10.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 4.302 -4.609 9.691 1.00 0.00 H new ATOM 27 N ILE A 4 1.440 -2.158 4.299 1.00 0.00 N ATOM 28 CA ILE A 4 1.427 -3.198 3.313 1.00 0.00 C ATOM 29 C ILE A 4 2.231 -4.380 3.869 1.00 0.00 C ATOM 30 O ILE A 4 3.459 -4.325 3.903 1.00 0.00 O ATOM 31 CB ILE A 4 1.916 -2.585 2.008 1.00 0.00 C ATOM 32 CG1 ILE A 4 0.850 -1.653 1.442 1.00 0.00 C ATOM 33 CG2 ILE A 4 2.197 -3.719 1.050 1.00 0.00 C ATOM 34 CD1 ILE A 4 1.353 -0.749 0.320 1.00 0.00 C ATOM 0 H ILE A 4 2.169 -1.455 4.177 1.00 0.00 H new ATOM 0 HA ILE A 4 0.443 -3.610 3.090 1.00 0.00 H new ATOM 0 HB ILE A 4 2.820 -1.998 2.168 1.00 0.00 H new ATOM 0 HG12 ILE A 4 0.019 -2.251 1.068 1.00 0.00 H new ATOM 0 HG13 ILE A 4 0.459 -1.032 2.248 1.00 0.00 H new ATOM 0 HG21 ILE A 4 2.550 -3.315 0.101 1.00 0.00 H new ATOM 0 HG22 ILE A 4 2.960 -4.372 1.473 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.283 -4.289 0.883 1.00 0.00 H new ATOM 0 HD11 ILE A 4 0.538 -0.116 -0.030 1.00 0.00 H new ATOM 0 HD12 ILE A 4 2.164 -0.123 0.693 1.00 0.00 H new ATOM 0 HD13 ILE A 4 1.717 -1.361 -0.505 1.00 0.00 H new ATOM 35 N ALA A 5 1.555 -5.445 4.325 1.00 0.00 N ATOM 36 CA ALA A 5 2.281 -6.613 4.839 1.00 0.00 C ATOM 37 C ALA A 5 2.870 -7.486 3.726 1.00 0.00 C ATOM 38 O ALA A 5 2.639 -7.273 2.538 1.00 0.00 O ATOM 39 CB ALA A 5 1.345 -7.527 5.632 1.00 0.00 C ATOM 0 H ALA A 5 0.538 -5.522 4.349 1.00 0.00 H new ATOM 0 HA ALA A 5 3.080 -6.202 5.456 1.00 0.00 H new ATOM 0 HB1 ALA A 5 1.904 -8.386 6.003 1.00 0.00 H new ATOM 0 HB2 ALA A 5 0.925 -6.976 6.473 1.00 0.00 H new ATOM 0 HB3 ALA A 5 0.538 -7.871 4.985 1.00 0.00 H new ATOM 40 N ASP A 6 3.603 -8.519 4.152 1.00 0.00 N ATOM 41 CA ASP A 6 4.351 -9.456 3.323 1.00 0.00 C ATOM 42 C ASP A 6 3.595 -9.989 2.111 1.00 0.00 C ATOM 43 O ASP A 6 4.195 -10.204 1.057 1.00 0.00 O ATOM 44 CB ASP A 6 4.854 -10.600 4.212 1.00 0.00 C ATOM 45 CG ASP A 6 5.504 -11.709 3.397 1.00 0.00 C ATOM 46 OD1 ASP A 6 6.714 -11.578 3.121 1.00 0.00 O ATOM 47 OD2 ASP A 6 4.773 -12.674 3.082 1.00 0.00 O ATOM 0 H ASP A 6 3.692 -8.732 5.145 1.00 0.00 H new ATOM 0 HA ASP A 6 5.184 -8.902 2.891 1.00 0.00 H new ATOM 0 HB2 ASP A 6 5.573 -10.210 4.933 1.00 0.00 H new ATOM 0 HB3 ASP A 6 4.021 -11.010 4.783 1.00 0.00 H new ATOM 48 N SER A 7 2.270 -10.127 2.218 1.00 0.00 N ATOM 49 CA SER A 7 1.459 -10.582 1.096 1.00 0.00 C ATOM 50 C SER A 7 1.653 -9.731 -0.175 1.00 0.00 C ATOM 51 O SER A 7 1.275 -10.155 -1.262 1.00 0.00 O ATOM 52 CB SER A 7 -0.005 -10.617 1.541 1.00 0.00 C ATOM 53 OG SER A 7 -0.083 -11.183 2.838 1.00 0.00 O ATOM 0 H SER A 7 1.742 -9.930 3.068 1.00 0.00 H new ATOM 0 HA SER A 7 1.785 -11.583 0.815 1.00 0.00 H new ATOM 0 HB2 SER A 7 -0.421 -9.609 1.545 1.00 0.00 H new ATOM 0 HB3 SER A 7 -0.597 -11.203 0.839 1.00 0.00 H new ATOM 0 HG SER A 7 -1.019 -11.206 3.129 1.00 0.00 H new ATOM 54 N CYS A 8 2.232 -8.534 -0.036 1.00 0.00 N ATOM 55 CA CYS A 8 2.466 -7.549 -1.082 1.00 0.00 C ATOM 56 C CYS A 8 3.262 -8.047 -2.296 1.00 0.00 C ATOM 57 O CYS A 8 3.065 -7.565 -3.403 1.00 0.00 O ATOM 58 CB CYS A 8 3.172 -6.392 -0.439 1.00 0.00 C ATOM 59 SG CYS A 8 3.502 -5.075 -1.671 1.00 0.00 S ATOM 0 H CYS A 8 2.569 -8.212 0.871 1.00 0.00 H new ATOM 0 HA CYS A 8 1.496 -7.280 -1.499 1.00 0.00 H new ATOM 0 HB2 CYS A 8 2.564 -5.994 0.374 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.110 -6.730 0.001 1.00 0.00 H new ATOM 60 N VAL A 9 4.221 -8.957 -2.139 1.00 0.00 N ATOM 61 CA VAL A 9 5.109 -9.372 -3.234 1.00 0.00 C ATOM 62 C VAL A 9 6.137 -8.301 -3.647 1.00 0.00 C ATOM 63 O VAL A 9 7.322 -8.622 -3.694 1.00 0.00 O ATOM 64 CB VAL A 9 4.391 -10.034 -4.445 1.00 0.00 C ATOM 65 CG1 VAL A 9 3.255 -10.962 -4.003 1.00 0.00 C ATOM 66 CG2 VAL A 9 3.889 -9.174 -5.619 1.00 0.00 C ATOM 0 H VAL A 9 4.408 -9.429 -1.254 1.00 0.00 H new ATOM 0 HA VAL A 9 5.693 -10.180 -2.793 1.00 0.00 H new ATOM 0 HB VAL A 9 5.242 -10.565 -4.872 1.00 0.00 H new ATOM 0 HG11 VAL A 9 2.782 -11.402 -4.881 1.00 0.00 H new ATOM 0 HG12 VAL A 9 3.657 -11.755 -3.372 1.00 0.00 H new ATOM 0 HG13 VAL A 9 2.516 -10.391 -3.441 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.417 -9.815 -6.364 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.163 -8.447 -5.254 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.731 -8.650 -6.072 1.00 0.00 H new ATOM 67 N SER A 10 5.690 -7.072 -3.958 1.00 0.00 N ATOM 68 CA SER A 10 6.391 -5.880 -4.463 1.00 0.00 C ATOM 69 C SER A 10 5.688 -5.302 -5.709 1.00 0.00 C ATOM 70 O SER A 10 6.344 -4.708 -6.561 1.00 0.00 O ATOM 71 CB SER A 10 7.898 -6.091 -4.725 1.00 0.00 C ATOM 72 OG SER A 10 8.137 -7.105 -5.683 1.00 0.00 O ATOM 0 H SER A 10 4.697 -6.866 -3.846 1.00 0.00 H new ATOM 0 HA SER A 10 6.335 -5.151 -3.655 1.00 0.00 H new ATOM 0 HB2 SER A 10 8.339 -5.156 -5.070 1.00 0.00 H new ATOM 0 HB3 SER A 10 8.395 -6.352 -3.790 1.00 0.00 H new ATOM 0 HG SER A 10 8.067 -7.983 -5.254 1.00 0.00 H new ATOM 73 N CYS A 11 4.364 -5.462 -5.854 1.00 0.00 N ATOM 74 CA CYS A 11 3.732 -5.279 -7.168 1.00 0.00 C ATOM 75 C CYS A 11 3.674 -3.826 -7.678 1.00 0.00 C ATOM 76 O CYS A 11 3.509 -3.596 -8.877 1.00 0.00 O ATOM 77 CB CYS A 11 2.401 -5.993 -7.254 1.00 0.00 C ATOM 78 SG CYS A 11 0.984 -4.842 -7.199 1.00 0.00 S ATOM 0 H CYS A 11 3.725 -5.711 -5.099 1.00 0.00 H new ATOM 0 HA CYS A 11 4.410 -5.761 -7.872 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.361 -6.569 -8.178 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.320 -6.703 -6.431 1.00 0.00 H new ATOM 79 N GLY A 12 3.815 -2.832 -6.798 1.00 0.00 N ATOM 80 CA GLY A 12 3.788 -1.421 -7.161 1.00 0.00 C ATOM 81 C GLY A 12 2.393 -0.800 -7.160 1.00 0.00 C ATOM 82 O GLY A 12 2.205 0.262 -6.566 1.00 0.00 O ATOM 0 H GLY A 12 3.953 -2.991 -5.800 1.00 0.00 H new ATOM 0 HA2 GLY A 12 4.420 -0.867 -6.467 1.00 0.00 H new ATOM 0 HA3 GLY A 12 4.224 -1.304 -8.153 1.00 0.00 H new ATOM 83 N ALA A 13 1.448 -1.418 -7.878 1.00 0.00 N ATOM 84 CA ALA A 13 0.202 -0.806 -8.343 1.00 0.00 C ATOM 85 C ALA A 13 -0.383 0.253 -7.397 1.00 0.00 C ATOM 86 O ALA A 13 -0.492 1.430 -7.757 1.00 0.00 O ATOM 87 CB ALA A 13 -0.827 -1.904 -8.636 1.00 0.00 C ATOM 0 H ALA A 13 1.535 -2.394 -8.161 1.00 0.00 H new ATOM 0 HA ALA A 13 0.449 -0.260 -9.254 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -1.755 -1.450 -8.982 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -0.439 -2.570 -9.407 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.019 -2.474 -7.727 1.00 0.00 H new ATOM 88 N CYS A 14 -0.761 -0.172 -6.188 1.00 0.00 N ATOM 89 CA CYS A 14 -1.516 0.651 -5.250 1.00 0.00 C ATOM 90 C CYS A 14 -0.845 1.987 -4.906 1.00 0.00 C ATOM 91 O CYS A 14 -1.543 2.937 -4.541 1.00 0.00 O ATOM 92 CB CYS A 14 -1.908 -0.104 -4.013 1.00 0.00 C ATOM 93 SG CYS A 14 -0.441 -0.496 -3.025 1.00 0.00 S ATOM 0 H CYS A 14 -0.548 -1.105 -5.834 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.430 0.910 -5.784 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -2.605 0.490 -3.422 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -2.426 -1.023 -4.288 1.00 0.00 H new ATOM 94 N ALA A 15 0.476 2.111 -5.094 1.00 0.00 N ATOM 95 CA ALA A 15 1.184 3.384 -5.051 1.00 0.00 C ATOM 96 C ALA A 15 0.418 4.508 -5.750 1.00 0.00 C ATOM 97 O ALA A 15 0.284 5.602 -5.202 1.00 0.00 O ATOM 98 CB ALA A 15 2.581 3.220 -5.656 1.00 0.00 C ATOM 0 H ALA A 15 1.085 1.315 -5.282 1.00 0.00 H new ATOM 0 HA ALA A 15 1.272 3.676 -4.004 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.107 4.174 -5.622 1.00 0.00 H new ATOM 0 HB2 ALA A 15 3.139 2.477 -5.086 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.493 2.891 -6.692 1.00 0.00 H new ATOM 99 N SER A 16 -0.086 4.240 -6.959 1.00 0.00 N ATOM 100 CA SER A 16 -0.838 5.232 -7.723 1.00 0.00 C ATOM 101 C SER A 16 -2.304 5.295 -7.294 1.00 0.00 C ATOM 102 O SER A 16 -2.972 6.304 -7.506 1.00 0.00 O ATOM 103 CB SER A 16 -0.743 4.897 -9.214 1.00 0.00 C ATOM 104 OG SER A 16 0.616 4.825 -9.602 1.00 0.00 O ATOM 0 H SER A 16 0.016 3.340 -7.428 1.00 0.00 H new ATOM 0 HA SER A 16 -0.401 6.212 -7.529 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.239 3.948 -9.415 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.259 5.657 -9.801 1.00 0.00 H new ATOM 0 HG SER A 16 0.673 4.609 -10.556 1.00 0.00 H new ATOM 105 N GLU A 17 -2.805 4.202 -6.724 1.00 0.00 N ATOM 106 CA GLU A 17 -4.198 4.020 -6.369 1.00 0.00 C ATOM 107 C GLU A 17 -4.562 4.842 -5.135 1.00 0.00 C ATOM 108 O GLU A 17 -5.700 5.288 -5.004 1.00 0.00 O ATOM 109 CB GLU A 17 -4.433 2.539 -6.117 1.00 0.00 C ATOM 110 CG GLU A 17 -4.098 1.730 -7.380 1.00 0.00 C ATOM 111 CD GLU A 17 -5.035 2.008 -8.550 1.00 0.00 C ATOM 112 OE1 GLU A 17 -6.249 2.145 -8.289 1.00 0.00 O ATOM 113 OE2 GLU A 17 -4.515 2.074 -9.684 1.00 0.00 O ATOM 0 H GLU A 17 -2.227 3.394 -6.491 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.833 4.367 -7.184 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.816 2.201 -5.285 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.472 2.371 -5.832 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.075 1.953 -7.684 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.135 0.667 -7.141 1.00 0.00 H new ATOM 114 N CYS A 18 -3.622 4.987 -4.194 1.00 0.00 N ATOM 115 CA CYS A 18 -3.852 5.759 -2.978 1.00 0.00 C ATOM 116 C CYS A 18 -4.292 7.196 -3.300 1.00 0.00 C ATOM 117 O CYS A 18 -3.537 7.909 -3.968 1.00 0.00 O ATOM 118 CB CYS A 18 -2.609 5.807 -2.134 1.00 0.00 C ATOM 119 SG CYS A 18 -2.945 6.856 -0.683 1.00 0.00 S ATOM 0 H CYS A 18 -2.691 4.575 -4.257 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.649 5.259 -2.428 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.324 4.803 -1.819 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.775 6.209 -2.709 1.00 0.00 H new ATOM 120 N PRO A 19 -5.458 7.659 -2.804 1.00 0.00 N ATOM 121 CA PRO A 19 -5.930 9.027 -2.960 1.00 0.00 C ATOM 122 C PRO A 19 -4.851 10.082 -2.709 1.00 0.00 C ATOM 123 O PRO A 19 -4.844 11.112 -3.379 1.00 0.00 O ATOM 124 CB PRO A 19 -7.082 9.183 -1.961 1.00 0.00 C ATOM 125 CG PRO A 19 -7.650 7.772 -1.861 1.00 0.00 C ATOM 126 CD PRO A 19 -6.396 6.910 -1.981 1.00 0.00 C ATOM 0 HA PRO A 19 -6.241 9.193 -3.992 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -6.731 9.545 -0.995 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -7.829 9.894 -2.315 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -8.168 7.608 -0.916 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -8.365 7.564 -2.657 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -5.971 6.704 -0.999 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -6.629 5.947 -2.436 1.00 0.00 H new ATOM 127 N VAL A 20 -3.968 9.844 -1.731 1.00 0.00 N ATOM 128 CA VAL A 20 -2.936 10.799 -1.339 1.00 0.00 C ATOM 129 C VAL A 20 -1.522 10.250 -1.569 1.00 0.00 C ATOM 130 O VAL A 20 -0.573 10.779 -0.996 1.00 0.00 O ATOM 131 CB VAL A 20 -3.183 11.273 0.107 1.00 0.00 C ATOM 132 CG1 VAL A 20 -4.490 12.073 0.195 1.00 0.00 C ATOM 133 CG2 VAL A 20 -3.235 10.112 1.107 1.00 0.00 C ATOM 0 H VAL A 20 -3.953 8.979 -1.190 1.00 0.00 H new ATOM 0 HA VAL A 20 -3.004 11.675 -1.985 1.00 0.00 H new ATOM 0 HB VAL A 20 -2.337 11.907 0.373 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -4.648 12.400 1.223 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.428 12.944 -0.457 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.323 11.444 -0.118 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -3.411 10.503 2.109 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -4.043 9.433 0.835 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -2.288 9.573 1.089 1.00 0.00 H new ATOM 134 N ASN A 21 -1.366 9.237 -2.435 1.00 0.00 N ATOM 135 CA ASN A 21 -0.068 8.683 -2.834 1.00 0.00 C ATOM 136 C ASN A 21 0.872 8.471 -1.637 1.00 0.00 C ATOM 137 O ASN A 21 2.034 8.865 -1.659 1.00 0.00 O ATOM 138 CB ASN A 21 0.545 9.561 -3.936 1.00 0.00 C ATOM 139 CG ASN A 21 1.888 9.044 -4.457 1.00 0.00 C ATOM 140 OD1 ASN A 21 2.846 9.803 -4.567 1.00 0.00 O ATOM 141 ND2 ASN A 21 1.982 7.766 -4.818 1.00 0.00 N ATOM 0 H ASN A 21 -2.155 8.773 -2.885 1.00 0.00 H new ATOM 0 HA ASN A 21 -0.223 7.685 -3.245 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.156 9.628 -4.768 1.00 0.00 H new ATOM 0 HB3 ASN A 21 0.679 10.572 -3.551 1.00 0.00 H new ATOM 0 HD21 ASN A 21 2.860 7.405 -5.192 1.00 0.00 H new ATOM 0 HD22 ASN A 21 1.177 7.148 -4.720 1.00 0.00 H new ATOM 142 N ALA A 22 0.368 7.824 -0.585 1.00 0.00 N ATOM 143 CA ALA A 22 1.081 7.607 0.666 1.00 0.00 C ATOM 144 C ALA A 22 1.783 6.252 0.672 1.00 0.00 C ATOM 145 O ALA A 22 1.852 5.619 1.723 1.00 0.00 O ATOM 146 CB ALA A 22 0.065 7.660 1.814 1.00 0.00 C ATOM 0 H ALA A 22 -0.572 7.428 -0.584 1.00 0.00 H new ATOM 0 HA ALA A 22 1.840 8.380 0.783 1.00 0.00 H new ATOM 0 HB1 ALA A 22 0.578 7.500 2.762 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -0.421 8.636 1.825 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.686 6.882 1.672 1.00 0.00 H new ATOM 147 N ILE A 23 2.230 5.767 -0.490 1.00 0.00 N ATOM 148 CA ILE A 23 2.800 4.435 -0.646 1.00 0.00 C ATOM 149 C ILE A 23 4.061 4.528 -1.503 1.00 0.00 C ATOM 150 O ILE A 23 4.111 5.333 -2.433 1.00 0.00 O ATOM 151 CB ILE A 23 1.719 3.496 -1.231 1.00 0.00 C ATOM 152 CG1 ILE A 23 0.805 3.029 -0.086 1.00 0.00 C ATOM 153 CG2 ILE A 23 2.299 2.279 -1.981 1.00 0.00 C ATOM 154 CD1 ILE A 23 -0.503 2.399 -0.561 1.00 0.00 C ATOM 0 H ILE A 23 2.204 6.300 -1.359 1.00 0.00 H new ATOM 0 HA ILE A 23 3.104 4.012 0.311 1.00 0.00 H new ATOM 0 HB ILE A 23 1.158 4.063 -1.974 1.00 0.00 H new ATOM 0 HG12 ILE A 23 1.345 2.306 0.526 1.00 0.00 H new ATOM 0 HG13 ILE A 23 0.576 3.881 0.554 1.00 0.00 H new ATOM 0 HG21 ILE A 23 1.484 1.665 -2.364 1.00 0.00 H new ATOM 0 HG22 ILE A 23 2.915 2.623 -2.812 1.00 0.00 H new ATOM 0 HG23 ILE A 23 2.909 1.687 -1.298 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -1.095 2.094 0.302 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -1.065 3.126 -1.148 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -0.284 1.527 -1.177 1.00 0.00 H new ATOM 155 N SER A 24 5.057 3.677 -1.220 1.00 0.00 N ATOM 156 CA SER A 24 6.264 3.467 -1.979 1.00 0.00 C ATOM 157 C SER A 24 6.989 2.218 -1.470 1.00 0.00 C ATOM 158 O SER A 24 6.593 1.661 -0.449 1.00 0.00 O ATOM 159 CB SER A 24 7.161 4.714 -1.989 1.00 0.00 C ATOM 160 OG SER A 24 6.739 5.613 -2.994 1.00 0.00 O ATOM 0 H SER A 24 5.022 3.082 -0.392 1.00 0.00 H new ATOM 0 HA SER A 24 5.995 3.294 -3.021 1.00 0.00 H new ATOM 0 HB2 SER A 24 7.126 5.203 -1.016 1.00 0.00 H new ATOM 0 HB3 SER A 24 8.197 4.424 -2.163 1.00 0.00 H new ATOM 0 HG SER A 24 5.760 5.618 -3.038 1.00 0.00 H new ATOM 161 N GLN A 25 8.010 1.742 -2.193 1.00 0.00 N ATOM 162 CA GLN A 25 8.735 0.540 -1.825 1.00 0.00 C ATOM 163 C GLN A 25 9.658 0.853 -0.652 1.00 0.00 C ATOM 164 O GLN A 25 10.429 1.808 -0.728 1.00 0.00 O ATOM 165 CB GLN A 25 9.462 0.015 -3.059 1.00 0.00 C ATOM 166 CG GLN A 25 10.006 -1.399 -2.831 1.00 0.00 C ATOM 167 CD GLN A 25 10.395 -2.033 -4.158 1.00 0.00 C ATOM 168 OE1 GLN A 25 9.699 -2.899 -4.677 1.00 0.00 O ATOM 169 NE2 GLN A 25 11.486 -1.558 -4.747 1.00 0.00 N ATOM 0 H GLN A 25 8.349 2.185 -3.047 1.00 0.00 H new ATOM 0 HA GLN A 25 8.066 -0.252 -1.488 1.00 0.00 H new ATOM 0 HB2 GLN A 25 8.781 0.011 -3.910 1.00 0.00 H new ATOM 0 HB3 GLN A 25 10.283 0.686 -3.312 1.00 0.00 H new ATOM 0 HG2 GLN A 25 10.872 -1.361 -2.170 1.00 0.00 H new ATOM 0 HG3 GLN A 25 9.253 -2.011 -2.334 1.00 0.00 H new ATOM 0 HE21 GLN A 25 12.042 -0.837 -4.286 1.00 0.00 H new ATOM 0 HE22 GLN A 25 11.768 -1.914 -5.660 1.00 0.00 H new ATOM 170 N GLY A 26 9.541 0.096 0.443 1.00 0.00 N ATOM 171 CA GLY A 26 10.173 0.458 1.704 1.00 0.00 C ATOM 172 C GLY A 26 11.455 -0.322 1.940 1.00 0.00 C ATOM 173 O GLY A 26 12.548 0.231 1.860 1.00 0.00 O ATOM 0 H GLY A 26 9.011 -0.775 0.476 1.00 0.00 H new ATOM 0 HA2 GLY A 26 10.392 1.526 1.707 1.00 0.00 H new ATOM 0 HA3 GLY A 26 9.479 0.273 2.524 1.00 0.00 H new ATOM 174 N ASP A 27 11.300 -1.604 2.278 1.00 0.00 N ATOM 175 CA ASP A 27 12.401 -2.487 2.629 1.00 0.00 C ATOM 176 C ASP A 27 12.645 -3.369 1.411 1.00 0.00 C ATOM 177 O ASP A 27 13.619 -3.217 0.679 1.00 0.00 O ATOM 178 CB ASP A 27 11.996 -3.292 3.876 1.00 0.00 C ATOM 179 CG ASP A 27 12.793 -4.581 4.009 1.00 0.00 C ATOM 180 OD1 ASP A 27 13.975 -4.487 4.395 1.00 0.00 O ATOM 181 OD2 ASP A 27 12.194 -5.633 3.693 1.00 0.00 O ATOM 0 H ASP A 27 10.388 -2.060 2.314 1.00 0.00 H new ATOM 0 HA ASP A 27 13.321 -1.957 2.875 1.00 0.00 H new ATOM 0 HB2 ASP A 27 12.145 -2.681 4.766 1.00 0.00 H new ATOM 0 HB3 ASP A 27 10.933 -3.527 3.826 1.00 0.00 H new ATOM 182 N SER A 28 11.680 -4.251 1.189 1.00 0.00 N ATOM 183 CA SER A 28 11.612 -5.201 0.104 1.00 0.00 C ATOM 184 C SER A 28 10.412 -4.821 -0.754 1.00 0.00 C ATOM 185 O SER A 28 10.547 -4.489 -1.930 1.00 0.00 O ATOM 186 CB SER A 28 11.432 -6.587 0.735 1.00 0.00 C ATOM 187 OG SER A 28 10.537 -6.493 1.831 1.00 0.00 O ATOM 0 H SER A 28 10.873 -4.320 1.808 1.00 0.00 H new ATOM 0 HA SER A 28 12.505 -5.205 -0.520 1.00 0.00 H new ATOM 0 HB2 SER A 28 11.046 -7.288 -0.005 1.00 0.00 H new ATOM 0 HB3 SER A 28 12.394 -6.974 1.069 1.00 0.00 H new ATOM 0 HG SER A 28 11.047 -6.413 2.664 1.00 0.00 H new ATOM 188 N ILE A 29 9.232 -4.883 -0.137 1.00 0.00 N ATOM 189 CA ILE A 29 7.948 -4.707 -0.795 1.00 0.00 C ATOM 190 C ILE A 29 7.393 -3.301 -0.552 1.00 0.00 C ATOM 191 O ILE A 29 8.116 -2.417 -0.075 1.00 0.00 O ATOM 192 CB ILE A 29 6.998 -5.809 -0.307 1.00 0.00 C ATOM 193 CG1 ILE A 29 6.574 -5.541 1.156 1.00 0.00 C ATOM 194 CG2 ILE A 29 7.621 -7.190 -0.572 1.00 0.00 C ATOM 195 CD1 ILE A 29 6.737 -6.737 2.082 1.00 0.00 C ATOM 0 H ILE A 29 9.146 -5.063 0.863 1.00 0.00 H new ATOM 0 HA ILE A 29 8.062 -4.799 -1.875 1.00 0.00 H new ATOM 0 HB ILE A 29 6.066 -5.801 -0.873 1.00 0.00 H new ATOM 0 HG12 ILE A 29 7.162 -4.711 1.547 1.00 0.00 H new ATOM 0 HG13 ILE A 29 5.531 -5.226 1.168 1.00 0.00 H new ATOM 0 HG21 ILE A 29 6.942 -7.968 -0.223 1.00 0.00 H new ATOM 0 HG22 ILE A 29 7.794 -7.312 -1.641 1.00 0.00 H new ATOM 0 HG23 ILE A 29 8.569 -7.270 -0.039 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.418 -6.465 3.088 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.127 -7.564 1.719 1.00 0.00 H new ATOM 0 HD13 ILE A 29 7.784 -7.041 2.103 1.00 0.00 H new ATOM 196 N PHE A 30 6.110 -3.087 -0.874 1.00 0.00 N ATOM 197 CA PHE A 30 5.526 -1.774 -0.663 1.00 0.00 C ATOM 198 C PHE A 30 5.282 -1.505 0.815 1.00 0.00 C ATOM 199 O PHE A 30 5.145 -2.418 1.623 1.00 0.00 O ATOM 200 CB PHE A 30 4.342 -1.498 -1.594 1.00 0.00 C ATOM 201 CG PHE A 30 4.825 -1.143 -2.985 1.00 0.00 C ATOM 202 CD1 PHE A 30 5.459 -2.129 -3.760 1.00 0.00 C ATOM 203 CD2 PHE A 30 4.963 0.209 -3.342 1.00 0.00 C ATOM 204 CE1 PHE A 30 6.331 -1.762 -4.798 1.00 0.00 C ATOM 205 CE2 PHE A 30 5.755 0.577 -4.439 1.00 0.00 C ATOM 206 CZ PHE A 30 6.478 -0.404 -5.135 1.00 0.00 C ATOM 0 H PHE A 30 5.481 -3.787 -1.268 1.00 0.00 H new ATOM 0 HA PHE A 30 6.256 -1.022 -0.962 1.00 0.00 H new ATOM 0 HB2 PHE A 30 3.698 -2.376 -1.641 1.00 0.00 H new ATOM 0 HB3 PHE A 30 3.741 -0.682 -1.193 1.00 0.00 H new ATOM 0 HD1 PHE A 30 5.275 -3.174 -3.557 1.00 0.00 H new ATOM 0 HD2 PHE A 30 4.456 0.970 -2.768 1.00 0.00 H new ATOM 0 HE1 PHE A 30 6.885 -2.518 -5.334 1.00 0.00 H new ATOM 0 HE2 PHE A 30 5.808 1.611 -4.747 1.00 0.00 H new ATOM 0 HZ PHE A 30 7.149 -0.116 -5.931 1.00 0.00 H new ATOM 207 N VAL A 31 5.323 -0.223 1.158 1.00 0.00 N ATOM 208 CA VAL A 31 5.236 0.336 2.479 1.00 0.00 C ATOM 209 C VAL A 31 4.370 1.585 2.351 1.00 0.00 C ATOM 210 O VAL A 31 4.194 2.107 1.248 1.00 0.00 O ATOM 211 CB VAL A 31 6.679 0.613 2.949 1.00 0.00 C ATOM 212 CG1 VAL A 31 7.006 2.079 3.251 1.00 0.00 C ATOM 213 CG2 VAL A 31 6.977 -0.295 4.134 1.00 0.00 C ATOM 0 H VAL A 31 5.427 0.504 0.450 1.00 0.00 H new ATOM 0 HA VAL A 31 4.779 -0.315 3.225 1.00 0.00 H new ATOM 0 HB VAL A 31 7.337 0.387 2.110 1.00 0.00 H new ATOM 0 HG11 VAL A 31 8.044 2.161 3.573 1.00 0.00 H new ATOM 0 HG12 VAL A 31 6.856 2.678 2.353 1.00 0.00 H new ATOM 0 HG13 VAL A 31 6.351 2.442 4.043 1.00 0.00 H new ATOM 0 HG21 VAL A 31 7.994 -0.116 4.483 1.00 0.00 H new ATOM 0 HG22 VAL A 31 6.274 -0.084 4.940 1.00 0.00 H new ATOM 0 HG23 VAL A 31 6.877 -1.337 3.829 1.00 0.00 H new ATOM 214 N ILE A 32 3.814 2.023 3.480 1.00 0.00 N ATOM 215 CA ILE A 32 2.900 3.143 3.569 1.00 0.00 C ATOM 216 C ILE A 32 3.602 4.240 4.360 1.00 0.00 C ATOM 217 O ILE A 32 4.127 3.968 5.442 1.00 0.00 O ATOM 218 CB ILE A 32 1.608 2.703 4.280 1.00 0.00 C ATOM 219 CG1 ILE A 32 1.078 1.396 3.669 1.00 0.00 C ATOM 220 CG2 ILE A 32 0.560 3.818 4.198 1.00 0.00 C ATOM 221 CD1 ILE A 32 -0.264 0.963 4.252 1.00 0.00 C ATOM 0 H ILE A 32 3.999 1.588 4.384 1.00 0.00 H new ATOM 0 HA ILE A 32 2.628 3.508 2.579 1.00 0.00 H new ATOM 0 HB ILE A 32 1.826 2.515 5.331 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.975 1.521 2.591 1.00 0.00 H new ATOM 0 HG13 ILE A 32 1.810 0.604 3.830 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -0.351 3.499 4.704 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.946 4.716 4.679 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.339 4.033 3.153 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -0.583 0.034 3.779 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.161 0.807 5.326 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -1.008 1.738 4.068 1.00 0.00 H new ATOM 222 N ASP A 33 3.596 5.476 3.864 1.00 0.00 N ATOM 223 CA ASP A 33 4.037 6.635 4.582 1.00 0.00 C ATOM 224 C ASP A 33 2.978 6.895 5.648 1.00 0.00 C ATOM 225 O ASP A 33 2.072 7.690 5.438 1.00 0.00 O ATOM 226 CB ASP A 33 4.094 7.757 3.547 1.00 0.00 C ATOM 227 CG ASP A 33 5.131 7.494 2.465 1.00 0.00 C ATOM 228 OD1 ASP A 33 6.292 7.898 2.683 1.00 0.00 O ATOM 229 OD2 ASP A 33 4.738 6.883 1.447 1.00 0.00 O ATOM 0 H ASP A 33 3.271 5.688 2.921 1.00 0.00 H new ATOM 0 HA ASP A 33 5.009 6.538 5.065 1.00 0.00 H new ATOM 0 HB2 ASP A 33 3.113 7.873 3.086 1.00 0.00 H new ATOM 0 HB3 ASP A 33 4.325 8.698 4.047 1.00 0.00 H new ATOM 230 N ALA A 34 3.009 6.156 6.756 1.00 0.00 N ATOM 231 CA ALA A 34 1.864 6.067 7.655 1.00 0.00 C ATOM 232 C ALA A 34 1.371 7.416 8.180 1.00 0.00 C ATOM 233 O ALA A 34 0.172 7.586 8.370 1.00 0.00 O ATOM 234 CB ALA A 34 2.189 5.119 8.811 1.00 0.00 C ATOM 0 H ALA A 34 3.818 5.610 7.051 1.00 0.00 H new ATOM 0 HA ALA A 34 1.038 5.671 7.064 1.00 0.00 H new ATOM 0 HB1 ALA A 34 1.332 5.055 9.481 1.00 0.00 H new ATOM 0 HB2 ALA A 34 2.416 4.129 8.416 1.00 0.00 H new ATOM 0 HB3 ALA A 34 3.051 5.497 9.360 1.00 0.00 H new ATOM 235 N ASP A 35 2.274 8.369 8.406 1.00 0.00 N ATOM 236 CA ASP A 35 1.961 9.728 8.806 1.00 0.00 C ATOM 237 C ASP A 35 1.146 10.440 7.717 1.00 0.00 C ATOM 238 O ASP A 35 0.303 11.286 8.008 1.00 0.00 O ATOM 239 CB ASP A 35 3.309 10.422 9.012 1.00 0.00 C ATOM 240 CG ASP A 35 4.149 9.750 10.089 1.00 0.00 C ATOM 241 OD1 ASP A 35 4.659 8.650 9.773 1.00 0.00 O ATOM 242 OD2 ASP A 35 4.263 10.333 11.186 1.00 0.00 O ATOM 0 H ASP A 35 3.276 8.204 8.311 1.00 0.00 H new ATOM 0 HA ASP A 35 1.357 9.749 9.713 1.00 0.00 H new ATOM 0 HB2 ASP A 35 3.861 10.423 8.072 1.00 0.00 H new ATOM 0 HB3 ASP A 35 3.140 11.464 9.284 1.00 0.00 H new ATOM 243 N THR A 36 1.438 10.110 6.459 1.00 0.00 N ATOM 244 CA THR A 36 0.829 10.664 5.258 1.00 0.00 C ATOM 245 C THR A 36 -0.474 9.920 4.925 1.00 0.00 C ATOM 246 O THR A 36 -1.452 10.559 4.540 1.00 0.00 O ATOM 247 CB THR A 36 1.879 10.606 4.136 1.00 0.00 C ATOM 248 OG1 THR A 36 2.969 11.444 4.473 1.00 0.00 O ATOM 249 CG2 THR A 36 1.377 10.974 2.745 1.00 0.00 C ATOM 0 H THR A 36 2.146 9.409 6.243 1.00 0.00 H new ATOM 0 HA THR A 36 0.537 11.705 5.398 1.00 0.00 H new ATOM 0 HB THR A 36 2.170 9.558 4.070 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.641 11.408 3.761 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.197 10.900 2.031 1.00 0.00 H new ATOM 0 HG22 THR A 36 0.579 10.291 2.454 1.00 0.00 H new ATOM 0 HG23 THR A 36 0.995 11.995 2.754 1.00 0.00 H new ATOM 250 N CYS A 37 -0.518 8.587 5.063 1.00 0.00 N ATOM 251 CA CYS A 37 -1.786 7.855 4.999 1.00 0.00 C ATOM 252 C CYS A 37 -2.695 8.344 6.133 1.00 0.00 C ATOM 253 O CYS A 37 -2.220 8.770 7.184 1.00 0.00 O ATOM 254 CB CYS A 37 -1.532 6.371 5.110 1.00 0.00 C ATOM 255 SG CYS A 37 -3.061 5.397 5.295 1.00 0.00 S ATOM 0 H CYS A 37 0.302 8.001 5.218 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.277 8.039 4.044 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -0.998 6.032 4.222 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -0.882 6.182 5.965 1.00 0.00 H new ATOM 256 N ILE A 38 -4.009 8.309 5.919 1.00 0.00 N ATOM 257 CA ILE A 38 -4.992 8.493 6.973 1.00 0.00 C ATOM 258 C ILE A 38 -5.310 7.097 7.531 1.00 0.00 C ATOM 259 O ILE A 38 -4.449 6.440 8.125 1.00 0.00 O ATOM 260 CB ILE A 38 -6.194 9.289 6.411 1.00 0.00 C ATOM 261 CG1 ILE A 38 -6.645 8.788 5.021 1.00 0.00 C ATOM 262 CG2 ILE A 38 -5.806 10.772 6.314 1.00 0.00 C ATOM 263 CD1 ILE A 38 -8.070 9.227 4.675 1.00 0.00 C ATOM 0 H ILE A 38 -4.420 8.150 4.999 1.00 0.00 H new ATOM 0 HA ILE A 38 -4.637 9.094 7.810 1.00 0.00 H new ATOM 0 HB ILE A 38 -7.032 9.145 7.093 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -5.958 9.163 4.262 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -6.586 7.700 4.994 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -6.646 11.343 5.919 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -5.547 11.146 7.305 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -4.949 10.881 5.650 1.00 0.00 H new ATOM 0 HD11 ILE A 38 -8.338 8.849 3.688 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -8.763 8.830 5.416 1.00 0.00 H new ATOM 0 HD13 ILE A 38 -8.125 10.316 4.674 1.00 0.00 H new ATOM 264 N ASP A 39 -6.530 6.609 7.314 1.00 0.00 N ATOM 265 CA ASP A 39 -6.851 5.195 7.300 1.00 0.00 C ATOM 266 C ASP A 39 -8.050 5.087 6.366 1.00 0.00 C ATOM 267 O ASP A 39 -8.964 5.904 6.487 1.00 0.00 O ATOM 268 CB ASP A 39 -7.180 4.688 8.707 1.00 0.00 C ATOM 269 CG ASP A 39 -7.139 3.172 8.725 1.00 0.00 C ATOM 270 OD1 ASP A 39 -6.019 2.665 8.954 1.00 0.00 O ATOM 271 OD2 ASP A 39 -8.191 2.551 8.468 1.00 0.00 O ATOM 0 H ASP A 39 -7.338 7.206 7.139 1.00 0.00 H new ATOM 0 HA ASP A 39 -6.016 4.582 6.962 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -6.465 5.090 9.425 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -8.167 5.039 9.009 1.00 0.00 H new ATOM 272 N CYS A 40 -8.021 4.195 5.376 1.00 0.00 N ATOM 273 CA CYS A 40 -9.064 4.127 4.364 1.00 0.00 C ATOM 274 C CYS A 40 -9.026 2.765 3.670 1.00 0.00 C ATOM 275 O CYS A 40 -8.062 2.017 3.811 1.00 0.00 O ATOM 276 CB CYS A 40 -9.022 5.330 3.433 1.00 0.00 C ATOM 277 SG CYS A 40 -8.301 5.035 1.799 1.00 0.00 S ATOM 0 H CYS A 40 -7.278 3.506 5.257 1.00 0.00 H new ATOM 0 HA CYS A 40 -10.044 4.195 4.836 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -10.039 5.698 3.300 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -8.457 6.124 3.921 1.00 0.00 H new ATOM 278 N GLY A 41 -10.110 2.384 2.994 1.00 0.00 N ATOM 279 CA GLY A 41 -10.227 1.051 2.422 1.00 0.00 C ATOM 280 C GLY A 41 -9.459 0.912 1.106 1.00 0.00 C ATOM 281 O GLY A 41 -9.089 -0.195 0.721 1.00 0.00 O ATOM 0 H GLY A 41 -10.919 2.984 2.831 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -9.853 0.318 3.137 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -11.279 0.823 2.251 1.00 0.00 H new ATOM 282 N ASN A 42 -9.279 2.021 0.384 1.00 0.00 N ATOM 283 CA ASN A 42 -8.973 2.032 -1.041 1.00 0.00 C ATOM 284 C ASN A 42 -7.848 1.070 -1.423 1.00 0.00 C ATOM 285 O ASN A 42 -8.084 0.144 -2.196 1.00 0.00 O ATOM 286 CB ASN A 42 -8.692 3.467 -1.489 1.00 0.00 C ATOM 287 CG ASN A 42 -8.286 3.559 -2.955 1.00 0.00 C ATOM 288 OD1 ASN A 42 -9.138 3.699 -3.826 1.00 0.00 O ATOM 289 ND2 ASN A 42 -6.988 3.533 -3.234 1.00 0.00 N ATOM 0 H ASN A 42 -9.344 2.956 0.787 1.00 0.00 H new ATOM 0 HA ASN A 42 -9.847 1.661 -1.576 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -9.582 4.075 -1.324 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -7.899 3.887 -0.870 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -6.672 3.631 -4.199 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -6.307 3.415 -2.484 1.00 0.00 H new ATOM 290 N CYS A 43 -6.641 1.249 -0.881 1.00 0.00 N ATOM 291 CA CYS A 43 -5.524 0.389 -1.259 1.00 0.00 C ATOM 292 C CYS A 43 -5.831 -1.070 -0.913 1.00 0.00 C ATOM 293 O CYS A 43 -5.585 -1.968 -1.721 1.00 0.00 O ATOM 294 CB CYS A 43 -4.180 0.851 -0.742 1.00 0.00 C ATOM 295 SG CYS A 43 -4.068 0.985 1.064 1.00 0.00 S ATOM 0 H CYS A 43 -6.417 1.968 -0.193 1.00 0.00 H new ATOM 0 HA CYS A 43 -5.423 0.466 -2.342 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.414 0.157 -1.089 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.952 1.823 -1.180 1.00 0.00 H new ATOM 296 N ALA A 44 -6.427 -1.326 0.256 1.00 0.00 N ATOM 297 CA ALA A 44 -6.805 -2.681 0.632 1.00 0.00 C ATOM 298 C ALA A 44 -7.771 -3.267 -0.397 1.00 0.00 C ATOM 299 O ALA A 44 -7.669 -4.438 -0.751 1.00 0.00 O ATOM 300 CB ALA A 44 -7.385 -2.710 2.052 1.00 0.00 C ATOM 0 H ALA A 44 -6.654 -0.614 0.950 1.00 0.00 H new ATOM 0 HA ALA A 44 -5.914 -3.308 0.639 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -7.660 -3.732 2.312 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -6.639 -2.345 2.757 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -8.269 -2.073 2.097 1.00 0.00 H new ATOM 301 N ASN A 45 -8.698 -2.441 -0.892 1.00 0.00 N ATOM 302 CA ASN A 45 -9.672 -2.846 -1.891 1.00 0.00 C ATOM 303 C ASN A 45 -9.005 -3.130 -3.238 1.00 0.00 C ATOM 304 O ASN A 45 -9.368 -4.116 -3.878 1.00 0.00 O ATOM 305 CB ASN A 45 -10.777 -1.788 -2.029 1.00 0.00 C ATOM 306 CG ASN A 45 -12.076 -2.325 -2.639 1.00 0.00 C ATOM 307 OD1 ASN A 45 -13.152 -1.852 -2.287 1.00 0.00 O ATOM 308 ND2 ASN A 45 -12.034 -3.305 -3.539 1.00 0.00 N ATOM 0 H ASN A 45 -8.788 -1.467 -0.604 1.00 0.00 H new ATOM 0 HA ASN A 45 -10.132 -3.775 -1.555 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -10.994 -1.372 -1.045 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -10.408 -0.969 -2.647 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -12.899 -3.667 -3.940 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -11.136 -3.694 -3.828 1.00 0.00 H new ATOM 309 N VAL A 46 -8.103 -2.266 -3.720 1.00 0.00 N ATOM 310 CA VAL A 46 -7.509 -2.479 -5.042 1.00 0.00 C ATOM 311 C VAL A 46 -6.566 -3.684 -5.043 1.00 0.00 C ATOM 312 O VAL A 46 -6.479 -4.385 -6.050 1.00 0.00 O ATOM 313 CB VAL A 46 -6.808 -1.230 -5.614 1.00 0.00 C ATOM 314 CG1 VAL A 46 -7.653 0.042 -5.497 1.00 0.00 C ATOM 315 CG2 VAL A 46 -5.426 -0.987 -5.001 1.00 0.00 C ATOM 0 H VAL A 46 -7.776 -1.434 -3.228 1.00 0.00 H new ATOM 0 HA VAL A 46 -8.345 -2.690 -5.709 1.00 0.00 H new ATOM 0 HB VAL A 46 -6.678 -1.454 -6.673 1.00 0.00 H new ATOM 0 HG11 VAL A 46 -7.103 0.884 -5.917 1.00 0.00 H new ATOM 0 HG12 VAL A 46 -8.587 -0.090 -6.043 1.00 0.00 H new ATOM 0 HG13 VAL A 46 -7.871 0.239 -4.447 1.00 0.00 H new ATOM 0 HG21 VAL A 46 -4.983 -0.095 -5.444 1.00 0.00 H new ATOM 0 HG22 VAL A 46 -5.525 -0.847 -3.925 1.00 0.00 H new ATOM 0 HG23 VAL A 46 -4.784 -1.846 -5.198 1.00 0.00 H new ATOM 316 N CYS A 47 -5.816 -3.889 -3.953 1.00 0.00 N ATOM 317 CA CYS A 47 -4.702 -4.831 -3.945 1.00 0.00 C ATOM 318 C CYS A 47 -5.112 -6.237 -4.414 1.00 0.00 C ATOM 319 O CYS A 47 -5.937 -6.868 -3.749 1.00 0.00 O ATOM 320 CB CYS A 47 -4.100 -4.925 -2.574 1.00 0.00 C ATOM 321 SG CYS A 47 -2.710 -6.087 -2.657 1.00 0.00 S ATOM 0 H CYS A 47 -5.965 -3.411 -3.065 1.00 0.00 H new ATOM 0 HA CYS A 47 -3.967 -4.444 -4.650 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -3.759 -3.945 -2.238 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -4.842 -5.268 -1.854 1.00 0.00 H new ATOM 322 N PRO A 48 -4.530 -6.754 -5.515 1.00 0.00 N ATOM 323 CA PRO A 48 -4.815 -8.075 -6.060 1.00 0.00 C ATOM 324 C PRO A 48 -4.937 -9.187 -5.017 1.00 0.00 C ATOM 325 O PRO A 48 -5.762 -10.083 -5.183 1.00 0.00 O ATOM 326 CB PRO A 48 -3.678 -8.364 -7.042 1.00 0.00 C ATOM 327 CG PRO A 48 -3.338 -6.974 -7.573 1.00 0.00 C ATOM 328 CD PRO A 48 -3.528 -6.092 -6.340 1.00 0.00 C ATOM 0 HA PRO A 48 -5.797 -8.064 -6.533 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -2.825 -8.830 -6.549 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -3.992 -9.037 -7.840 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -2.318 -6.924 -7.954 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -3.998 -6.679 -8.389 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -2.591 -5.977 -5.796 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -3.857 -5.092 -6.624 1.00 0.00 H new ATOM 329 N VAL A 49 -4.102 -9.155 -3.970 1.00 0.00 N ATOM 330 CA VAL A 49 -4.081 -10.182 -2.934 1.00 0.00 C ATOM 331 C VAL A 49 -4.285 -9.594 -1.533 1.00 0.00 C ATOM 332 O VAL A 49 -3.895 -10.227 -0.554 1.00 0.00 O ATOM 333 CB VAL A 49 -2.795 -11.022 -3.052 1.00 0.00 C ATOM 334 CG1 VAL A 49 -2.732 -11.733 -4.411 1.00 0.00 C ATOM 335 CG2 VAL A 49 -1.525 -10.186 -2.852 1.00 0.00 C ATOM 0 H VAL A 49 -3.421 -8.410 -3.822 1.00 0.00 H new ATOM 0 HA VAL A 49 -4.928 -10.850 -3.091 1.00 0.00 H new ATOM 0 HB VAL A 49 -2.836 -11.762 -2.252 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -1.816 -12.320 -4.472 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -3.593 -12.392 -4.517 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -2.742 -10.992 -5.210 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -0.649 -10.827 -2.946 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -1.483 -9.402 -3.608 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -1.539 -9.734 -1.860 1.00 0.00 H new ATOM 336 N GLY A 50 -4.925 -8.422 -1.421 1.00 0.00 N ATOM 337 CA GLY A 50 -5.304 -7.842 -0.134 1.00 0.00 C ATOM 338 C GLY A 50 -4.148 -7.812 0.872 1.00 0.00 C ATOM 339 O GLY A 50 -4.221 -8.435 1.927 1.00 0.00 O ATOM 0 H GLY A 50 -5.193 -7.852 -2.223 1.00 0.00 H new ATOM 0 HA2 GLY A 50 -5.667 -6.827 -0.292 1.00 0.00 H new ATOM 0 HA3 GLY A 50 -6.130 -8.414 0.287 1.00 0.00 H new ATOM 340 N ALA A 51 -3.084 -7.080 0.534 1.00 0.00 N ATOM 341 CA ALA A 51 -1.836 -6.963 1.276 1.00 0.00 C ATOM 342 C ALA A 51 -1.702 -5.680 2.107 1.00 0.00 C ATOM 343 O ALA A 51 -0.936 -5.692 3.068 1.00 0.00 O ATOM 344 CB ALA A 51 -0.660 -7.090 0.312 1.00 0.00 C ATOM 0 H ALA A 51 -3.075 -6.520 -0.319 1.00 0.00 H new ATOM 0 HA ALA A 51 -1.837 -7.777 2.001 1.00 0.00 H new ATOM 0 HB1 ALA A 51 0.275 -7.003 0.865 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -0.699 -8.060 -0.184 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -0.715 -6.298 -0.435 1.00 0.00 H new ATOM 345 N PRO A 52 -2.397 -4.571 1.795 1.00 0.00 N ATOM 346 CA PRO A 52 -2.589 -3.473 2.728 1.00 0.00 C ATOM 347 C PRO A 52 -3.342 -4.011 3.943 1.00 0.00 C ATOM 348 O PRO A 52 -4.570 -4.074 3.955 1.00 0.00 O ATOM 349 CB PRO A 52 -3.322 -2.369 1.962 1.00 0.00 C ATOM 350 CG PRO A 52 -2.985 -2.700 0.510 1.00 0.00 C ATOM 351 CD PRO A 52 -2.967 -4.224 0.515 1.00 0.00 C ATOM 0 HA PRO A 52 -1.662 -3.046 3.111 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -4.396 -2.392 2.145 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -2.971 -1.376 2.245 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -3.731 -2.305 -0.180 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -2.023 -2.284 0.212 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -3.971 -4.634 0.403 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -2.368 -4.617 -0.307 1.00 0.00 H new ATOM 352 N VAL A 53 -2.582 -4.478 4.931 1.00 0.00 N ATOM 353 CA VAL A 53 -3.002 -5.243 6.078 1.00 0.00 C ATOM 354 C VAL A 53 -1.874 -5.029 7.068 1.00 0.00 C ATOM 355 O VAL A 53 -0.712 -4.815 6.654 1.00 0.00 O ATOM 356 CB VAL A 53 -3.263 -6.744 5.827 1.00 0.00 C ATOM 357 CG1 VAL A 53 -4.217 -6.995 4.658 1.00 0.00 C ATOM 358 CG2 VAL A 53 -1.984 -7.574 5.668 1.00 0.00 C ATOM 0 H VAL A 53 -1.576 -4.311 4.940 1.00 0.00 H new ATOM 0 HA VAL A 53 -3.979 -4.904 6.422 1.00 0.00 H new ATOM 0 HB VAL A 53 -3.753 -7.088 6.738 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -4.362 -8.068 4.530 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -5.177 -6.521 4.864 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -3.793 -6.575 3.746 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -2.247 -8.618 5.495 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -1.410 -7.199 4.821 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -1.385 -7.497 6.575 1.00 0.00 H new ATOM 359 N GLN A 54 -2.334 -4.966 8.326 1.00 0.00 N ATOM 360 CA GLN A 54 -1.815 -4.131 9.382 1.00 0.00 C ATOM 361 C GLN A 54 -0.741 -4.787 10.221 1.00 0.00 C ATOM 362 O GLN A 54 -0.913 -5.886 10.742 1.00 0.00 O ATOM 363 CB GLN A 54 -2.946 -3.613 10.272 1.00 0.00 C ATOM 364 CG GLN A 54 -2.414 -2.591 11.281 1.00 0.00 C ATOM 365 CD GLN A 54 -3.539 -1.739 11.846 1.00 0.00 C ATOM 366 OE1 GLN A 54 -4.509 -2.255 12.392 1.00 0.00 O ATOM 367 NE2 GLN A 54 -3.424 -0.428 11.709 1.00 0.00 N ATOM 0 H GLN A 54 -3.123 -5.534 8.636 1.00 0.00 H new ATOM 0 HA GLN A 54 -1.331 -3.294 8.879 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -3.720 -3.155 9.656 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -3.411 -4.446 10.800 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -1.904 -3.109 12.093 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -1.676 -1.950 10.799 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -2.603 -0.033 11.250 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -4.156 0.188 12.063 1.00 0.00 H new ATOM 368 N GLU A 55 0.320 -4.012 10.380 1.00 0.00 N ATOM 369 CA GLU A 55 1.304 -4.077 11.436 1.00 0.00 C ATOM 370 C GLU A 55 1.967 -2.703 11.320 1.00 0.00 C ATOM 371 O GLU A 55 1.209 -1.768 10.976 1.00 0.00 O ATOM 372 CB GLU A 55 2.238 -5.309 11.352 1.00 0.00 C ATOM 373 CG GLU A 55 2.240 -6.093 10.027 1.00 0.00 C ATOM 374 CD GLU A 55 3.496 -6.935 9.876 1.00 0.00 C ATOM 375 OE1 GLU A 55 4.553 -6.293 9.678 1.00 0.00 O ATOM 376 OE2 GLU A 55 3.388 -8.174 9.955 1.00 0.00 O ATOM 377 OXT GLU A 55 3.213 -2.626 11.410 1.00 0.00 O ATOM 0 H GLU A 55 0.527 -3.264 9.719 1.00 0.00 H new ATOM 0 HA GLU A 55 0.893 -4.247 12.431 1.00 0.00 H new ATOM 0 HB2 GLU A 55 3.257 -4.976 11.551 1.00 0.00 H new ATOM 0 HB3 GLU A 55 1.965 -5.997 12.153 1.00 0.00 H new ATOM 0 HG2 GLU A 55 1.362 -6.738 9.984 1.00 0.00 H new ATOM 0 HG3 GLU A 55 2.166 -5.397 9.192 1.00 0.00 H new TER 378 GLU A 55 HETATM 379 FE1 SF4 A 56 1.613 -4.546 -2.759 1.00 0.00 FE HETATM 380 FE2 SF4 A 56 0.603 -4.385 -5.165 1.00 0.00 FE HETATM 381 FE3 SF4 A 56 0.006 -2.554 -3.388 1.00 0.00 FE HETATM 382 FE4 SF4 A 56 -0.983 -4.942 -3.202 1.00 0.00 FE HETATM 383 S1 SF4 A 56 -1.371 -3.509 -4.812 1.00 0.00 S HETATM 384 S2 SF4 A 56 -0.064 -3.772 -1.553 1.00 0.00 S HETATM 385 S3 SF4 A 56 0.644 -6.172 -3.933 1.00 0.00 S HETATM 386 S4 SF4 A 56 1.987 -2.947 -4.229 1.00 0.00 S HETATM 387 FE1 SF4 A 57 -3.897 4.976 3.344 1.00 0.00 FE HETATM 388 FE2 SF4 A 57 -6.134 4.845 1.936 1.00 0.00 FE HETATM 389 FE3 SF4 A 57 -4.283 3.078 1.554 1.00 0.00 FE HETATM 390 FE4 SF4 A 57 -3.862 5.576 0.809 1.00 0.00 FE HETATM 391 S1 SF4 A 57 -5.340 4.184 -0.002 1.00 0.00 S HETATM 392 S2 SF4 A 57 -2.427 4.258 1.861 1.00 0.00 S HETATM 393 S3 SF4 A 57 -4.959 6.677 2.397 1.00 0.00 S HETATM 394 S4 SF4 A 57 -5.412 3.382 3.405 1.00 0.00 S