USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=19 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 Set 1.1: A 33 CYS SG : rot -72:sc= -17! USER MOD Set 1.2: A 42 CYS SG : rot -35:sc= -16.9! USER MOD Set 2.1: A 14 CYS SG : rot -55:sc= -22.6! USER MOD Set 2.2: A 31 CYS SG : rot -83:sc= -35.5! USER MOD Single : A 1 ASN : amide:sc= -5.21! C(o=-5.2!,f=-7.7!) USER MOD Single : A 1 ASN N :NH3+ 174:sc= -0.464 (180deg=-0.606) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -34:sc= 0.691 USER MOD Single : A 10 TYR OH : rot 97:sc= -0.25! USER MOD Single : A 13 TYR OH : rot 31:sc= 0.287 USER MOD Single : A 16 ASN : amide:sc= -7.88! K(o=-7.9!,f=-1.2) USER MOD Single : A 21 MET CE :methyl 177:sc= -1.03 (180deg=-1.07) USER MOD Single : A 22 HIS : no HD1:sc= -13.1! C(o=-13!,f=-9.7!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= -0.643 USER MOD Single : A 29 TYR OH : rot 30:sc= -0.075 USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.1 USER MOD Single : A 32 ASN : amide:sc= -4.02! C(o=-4!,f=-16!) USER MOD Single : A 37 TYR OH : rot 180:sc= -2.7! USER MOD Single : A 38 SER OG : rot 180:sc= -0.0495 USER MOD Single : A 43 GLN : amide:sc= -5.96! C(o=-6!,f=-3.5!) USER MOD Single : A 44 THR OG1 : rot 180:sc=-0.00556 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -2.182 15.283 2.293 1.00 0.00 N ATOM 2 CA ASN A 1 -3.346 14.703 2.940 1.00 0.00 C ATOM 3 C ASN A 1 -3.809 13.479 2.147 1.00 0.00 C ATOM 4 O ASN A 1 -3.952 13.544 0.925 1.00 0.00 O ATOM 5 CB ASN A 1 -4.505 15.699 2.990 1.00 0.00 C ATOM 6 CG ASN A 1 -4.401 16.717 1.852 1.00 0.00 C ATOM 7 OD1 ASN A 1 -4.972 16.556 0.785 1.00 0.00 O ATOM 8 ND2 ASN A 1 -3.641 17.772 2.136 1.00 0.00 N ATOM 0 H1 ASN A 1 -1.926 16.171 2.770 1.00 0.00 H new ATOM 0 H2 ASN A 1 -1.385 14.617 2.351 1.00 0.00 H new ATOM 0 H3 ASN A 1 -2.400 15.476 1.295 1.00 0.00 H new ATOM 0 HA ASN A 1 -3.063 14.429 3.956 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -5.452 15.164 2.919 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -4.503 16.218 3.949 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -3.508 18.507 1.441 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -3.191 17.846 3.048 1.00 0.00 H new ATOM 9 N SER A 2 -4.030 12.392 2.870 1.00 0.00 N ATOM 10 CA SER A 2 -4.472 11.155 2.248 1.00 0.00 C ATOM 11 C SER A 2 -5.949 11.266 1.859 1.00 0.00 C ATOM 12 O SER A 2 -6.781 11.667 2.671 1.00 0.00 O ATOM 13 CB SER A 2 -4.259 9.962 3.180 1.00 0.00 C ATOM 14 OG SER A 2 -2.894 9.825 3.567 1.00 0.00 O ATOM 0 H SER A 2 -3.911 12.341 3.882 1.00 0.00 H new ATOM 0 HA SER A 2 -3.875 10.991 1.351 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.878 10.081 4.069 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.588 9.050 2.683 1.00 0.00 H new ATOM 0 HG SER A 2 -2.799 9.053 4.163 1.00 0.00 H new ATOM 15 N TYR A 3 -6.228 10.904 0.615 1.00 0.00 N ATOM 16 CA TYR A 3 -7.589 10.957 0.107 1.00 0.00 C ATOM 17 C TYR A 3 -8.016 9.600 -0.459 1.00 0.00 C ATOM 18 O TYR A 3 -7.278 8.983 -1.226 1.00 0.00 O ATOM 19 CB TYR A 3 -7.577 11.986 -1.024 1.00 0.00 C ATOM 20 CG TYR A 3 -8.943 12.208 -1.679 1.00 0.00 C ATOM 21 CD1 TYR A 3 -9.324 11.434 -2.755 1.00 0.00 C ATOM 22 CD2 TYR A 3 -9.791 13.181 -1.190 1.00 0.00 C ATOM 23 CE1 TYR A 3 -10.608 11.642 -3.372 1.00 0.00 C ATOM 24 CE2 TYR A 3 -11.076 13.389 -1.808 1.00 0.00 C ATOM 25 CZ TYR A 3 -11.421 12.609 -2.866 1.00 0.00 C ATOM 26 OH TYR A 3 -12.635 12.806 -3.449 1.00 0.00 O ATOM 0 H TYR A 3 -5.535 10.573 -0.056 1.00 0.00 H new ATOM 0 HA TYR A 3 -8.286 11.219 0.903 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.215 12.937 -0.633 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -6.868 11.664 -1.787 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -8.659 10.672 -3.135 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.492 13.785 -0.346 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -10.919 11.045 -4.216 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -11.750 14.148 -1.439 1.00 0.00 H new ATOM 0 HH TYR A 3 -13.108 13.527 -2.983 1.00 0.00 H new ATOM 27 N PRO A 4 -9.237 9.166 -0.047 1.00 0.00 N ATOM 28 CA PRO A 4 -9.772 7.894 -0.504 1.00 0.00 C ATOM 29 C PRO A 4 -10.256 7.992 -1.953 1.00 0.00 C ATOM 30 O PRO A 4 -11.275 8.622 -2.229 1.00 0.00 O ATOM 31 CB PRO A 4 -10.886 7.561 0.473 1.00 0.00 C ATOM 32 CG PRO A 4 -11.243 8.870 1.160 1.00 0.00 C ATOM 33 CD PRO A 4 -10.138 9.868 0.861 1.00 0.00 C ATOM 0 HA PRO A 4 -9.023 7.103 -0.516 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -11.749 7.144 -0.046 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -10.560 6.816 1.198 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -12.202 9.242 0.799 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -11.343 8.722 2.235 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -10.536 10.773 0.402 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -9.623 10.173 1.772 1.00 0.00 H new ATOM 34 N GLY A 5 -9.501 7.359 -2.839 1.00 0.00 N ATOM 35 CA GLY A 5 -9.841 7.367 -4.253 1.00 0.00 C ATOM 36 C GLY A 5 -9.359 6.089 -4.940 1.00 0.00 C ATOM 37 O GLY A 5 -8.363 5.495 -4.527 1.00 0.00 O ATOM 0 H GLY A 5 -8.656 6.838 -2.606 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -10.920 7.462 -4.371 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -9.390 8.235 -4.734 1.00 0.00 H new ATOM 38 N CYS A 6 -10.084 5.702 -5.979 1.00 0.00 N ATOM 39 CA CYS A 6 -9.742 4.505 -6.727 1.00 0.00 C ATOM 40 C CYS A 6 -10.718 4.375 -7.897 1.00 0.00 C ATOM 41 O CYS A 6 -11.708 3.649 -7.809 1.00 0.00 O ATOM 42 CB CYS A 6 -9.749 3.260 -5.838 1.00 0.00 C ATOM 43 SG CYS A 6 -8.566 1.955 -6.334 1.00 0.00 S ATOM 0 H CYS A 6 -10.908 6.197 -6.321 1.00 0.00 H new ATOM 0 HA CYS A 6 -8.725 4.591 -7.110 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -9.528 3.561 -4.814 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -10.754 2.838 -5.836 1.00 0.00 H new ATOM 44 N PRO A 7 -10.398 5.108 -8.997 1.00 0.00 N ATOM 45 CA PRO A 7 -11.235 5.081 -10.184 1.00 0.00 C ATOM 46 C PRO A 7 -11.048 3.775 -10.959 1.00 0.00 C ATOM 47 O PRO A 7 -10.222 2.942 -10.588 1.00 0.00 O ATOM 48 CB PRO A 7 -10.826 6.309 -10.983 1.00 0.00 C ATOM 49 CG PRO A 7 -9.463 6.717 -10.447 1.00 0.00 C ATOM 50 CD PRO A 7 -9.235 5.978 -9.140 1.00 0.00 C ATOM 0 HA PRO A 7 -12.299 5.111 -9.948 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -10.776 6.083 -12.048 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -11.551 7.114 -10.861 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -8.681 6.471 -11.166 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -9.422 7.795 -10.288 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -8.310 5.401 -9.167 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -9.154 6.671 -8.303 1.00 0.00 H new ATOM 51 N SER A 8 -11.829 3.636 -12.019 1.00 0.00 N ATOM 52 CA SER A 8 -11.760 2.444 -12.849 1.00 0.00 C ATOM 53 C SER A 8 -10.331 2.241 -13.354 1.00 0.00 C ATOM 54 O SER A 8 -9.953 1.133 -13.731 1.00 0.00 O ATOM 55 CB SER A 8 -12.733 2.536 -14.027 1.00 0.00 C ATOM 56 OG SER A 8 -12.744 1.342 -14.802 1.00 0.00 O ATOM 0 H SER A 8 -12.513 4.329 -12.323 1.00 0.00 H new ATOM 0 HA SER A 8 -12.049 1.586 -12.242 1.00 0.00 H new ATOM 0 HB2 SER A 8 -13.737 2.735 -13.653 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.456 3.378 -14.661 1.00 0.00 H new ATOM 0 HG SER A 8 -13.378 1.439 -15.543 1.00 0.00 H new ATOM 57 N SER A 9 -9.574 3.329 -13.347 1.00 0.00 N ATOM 58 CA SER A 9 -8.194 3.286 -13.801 1.00 0.00 C ATOM 59 C SER A 9 -7.291 2.767 -12.680 1.00 0.00 C ATOM 60 O SER A 9 -6.069 2.766 -12.813 1.00 0.00 O ATOM 61 CB SER A 9 -7.724 4.664 -14.268 1.00 0.00 C ATOM 62 OG SER A 9 -6.391 4.631 -14.769 1.00 0.00 O ATOM 0 H SER A 9 -9.891 4.247 -13.034 1.00 0.00 H new ATOM 0 HA SER A 9 -8.134 2.606 -14.651 1.00 0.00 H new ATOM 0 HB2 SER A 9 -8.394 5.032 -15.045 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.782 5.368 -13.438 1.00 0.00 H new ATOM 0 HG SER A 9 -5.869 3.972 -14.266 1.00 0.00 H new ATOM 63 N TYR A 10 -7.930 2.339 -11.600 1.00 0.00 N ATOM 64 CA TYR A 10 -7.199 1.820 -10.456 1.00 0.00 C ATOM 65 C TYR A 10 -7.889 0.581 -9.882 1.00 0.00 C ATOM 66 O TYR A 10 -8.426 0.621 -8.776 1.00 0.00 O ATOM 67 CB TYR A 10 -7.214 2.932 -9.405 1.00 0.00 C ATOM 68 CG TYR A 10 -6.094 3.959 -9.571 1.00 0.00 C ATOM 69 CD1 TYR A 10 -6.265 5.037 -10.417 1.00 0.00 C ATOM 70 CD2 TYR A 10 -4.912 3.810 -8.875 1.00 0.00 C ATOM 71 CE1 TYR A 10 -5.210 6.005 -10.573 1.00 0.00 C ATOM 72 CE2 TYR A 10 -3.857 4.777 -9.032 1.00 0.00 C ATOM 73 CZ TYR A 10 -4.058 5.828 -9.871 1.00 0.00 C ATOM 74 OH TYR A 10 -3.062 6.742 -10.018 1.00 0.00 O ATOM 0 H TYR A 10 -8.944 2.341 -11.493 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.188 1.533 -10.744 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -8.174 3.446 -9.449 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -7.138 2.483 -8.415 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -7.190 5.154 -10.962 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.778 2.968 -8.212 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -5.331 6.852 -11.232 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -2.926 4.670 -8.495 1.00 0.00 H new ATOM 0 HH TYR A 10 -3.103 7.391 -9.285 1.00 0.00 H new ATOM 75 N ASP A 11 -7.852 -0.492 -10.659 1.00 0.00 N ATOM 76 CA ASP A 11 -8.466 -1.740 -10.240 1.00 0.00 C ATOM 77 C ASP A 11 -7.379 -2.794 -10.028 1.00 0.00 C ATOM 78 O ASP A 11 -7.425 -3.868 -10.624 1.00 0.00 O ATOM 79 CB ASP A 11 -9.431 -2.263 -11.307 1.00 0.00 C ATOM 80 CG ASP A 11 -10.710 -1.444 -11.482 1.00 0.00 C ATOM 81 OD1 ASP A 11 -11.426 -1.317 -10.416 1.00 0.00 O ATOM 82 OD2 ASP A 11 -11.008 -0.951 -12.580 1.00 0.00 O ATOM 0 H ASP A 11 -7.406 -0.522 -11.576 1.00 0.00 H new ATOM 0 HA ASP A 11 -9.015 -1.553 -9.317 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -8.907 -2.299 -12.262 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -9.706 -3.287 -11.056 1.00 0.00 H new ATOM 83 N GLY A 12 -6.423 -2.449 -9.177 1.00 0.00 N ATOM 84 CA GLY A 12 -5.325 -3.352 -8.878 1.00 0.00 C ATOM 85 C GLY A 12 -4.065 -2.575 -8.493 1.00 0.00 C ATOM 86 O GLY A 12 -2.966 -2.913 -8.927 1.00 0.00 O ATOM 0 H GLY A 12 -6.387 -1.556 -8.685 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.609 -4.018 -8.063 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.119 -3.979 -9.745 1.00 0.00 H new ATOM 87 N TYR A 13 -4.268 -1.548 -7.678 1.00 0.00 N ATOM 88 CA TYR A 13 -3.162 -0.719 -7.231 1.00 0.00 C ATOM 89 C TYR A 13 -2.763 -1.070 -5.795 1.00 0.00 C ATOM 90 O TYR A 13 -2.001 -0.340 -5.162 1.00 0.00 O ATOM 91 CB TYR A 13 -3.673 0.721 -7.267 1.00 0.00 C ATOM 92 CG TYR A 13 -2.574 1.768 -7.468 1.00 0.00 C ATOM 93 CD1 TYR A 13 -1.929 2.309 -6.376 1.00 0.00 C ATOM 94 CD2 TYR A 13 -2.228 2.167 -8.743 1.00 0.00 C ATOM 95 CE1 TYR A 13 -0.894 3.294 -6.565 1.00 0.00 C ATOM 96 CE2 TYR A 13 -1.195 3.151 -8.933 1.00 0.00 C ATOM 97 CZ TYR A 13 -0.579 3.665 -7.835 1.00 0.00 C ATOM 98 OH TYR A 13 0.399 4.594 -8.015 1.00 0.00 O ATOM 0 H TYR A 13 -5.181 -1.272 -7.317 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.288 -0.868 -7.866 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.403 0.817 -8.071 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.196 0.933 -6.335 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.199 1.995 -5.379 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.732 1.741 -9.598 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -0.381 3.727 -5.719 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -0.915 3.474 -9.925 1.00 0.00 H new ATOM 0 HH TYR A 13 1.058 4.519 -7.294 1.00 0.00 H new ATOM 99 N CYS A 14 -3.293 -2.188 -5.323 1.00 0.00 N ATOM 100 CA CYS A 14 -3.001 -2.645 -3.975 1.00 0.00 C ATOM 101 C CYS A 14 -2.661 -4.135 -4.036 1.00 0.00 C ATOM 102 O CYS A 14 -3.471 -4.941 -4.493 1.00 0.00 O ATOM 103 CB CYS A 14 -4.160 -2.363 -3.019 1.00 0.00 C ATOM 104 SG CYS A 14 -5.167 -0.895 -3.443 1.00 0.00 S ATOM 0 H CYS A 14 -3.924 -2.792 -5.850 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.148 -2.095 -3.579 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -4.811 -3.237 -2.992 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.759 -2.233 -2.014 1.00 0.00 H new ATOM 0 HG CYS A 14 -4.395 0.146 -3.543 1.00 0.00 H new ATOM 105 N LEU A 15 -1.463 -4.456 -3.569 1.00 0.00 N ATOM 106 CA LEU A 15 -1.008 -5.837 -3.564 1.00 0.00 C ATOM 107 C LEU A 15 -0.908 -6.331 -2.120 1.00 0.00 C ATOM 108 O LEU A 15 -1.262 -5.610 -1.187 1.00 0.00 O ATOM 109 CB LEU A 15 0.296 -5.971 -4.353 1.00 0.00 C ATOM 110 CG LEU A 15 0.297 -5.361 -5.755 1.00 0.00 C ATOM 111 CD1 LEU A 15 1.726 -5.132 -6.253 1.00 0.00 C ATOM 112 CD2 LEU A 15 -0.517 -6.217 -6.728 1.00 0.00 C ATOM 0 H LEU A 15 -0.794 -3.785 -3.192 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.728 -6.479 -4.070 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.096 -5.507 -3.776 1.00 0.00 H new ATOM 0 HB3 LEU A 15 0.538 -7.030 -4.439 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.187 -4.386 -5.702 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.698 -4.698 -7.252 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.243 -4.452 -5.576 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.257 -6.084 -6.286 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.499 -5.760 -7.717 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.085 -7.216 -6.782 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.547 -6.285 -6.378 1.00 0.00 H new ATOM 113 N ASN A 16 -0.421 -7.555 -1.979 1.00 0.00 N ATOM 114 CA ASN A 16 -0.269 -8.154 -0.665 1.00 0.00 C ATOM 115 C ASN A 16 -1.563 -7.967 0.129 1.00 0.00 C ATOM 116 O ASN A 16 -1.553 -8.003 1.359 1.00 0.00 O ATOM 117 CB ASN A 16 0.864 -7.486 0.116 1.00 0.00 C ATOM 118 CG ASN A 16 2.209 -7.693 -0.581 1.00 0.00 C ATOM 119 OD1 ASN A 16 2.633 -8.805 -0.852 1.00 0.00 O ATOM 120 ND2 ASN A 16 2.852 -6.563 -0.862 1.00 0.00 N ATOM 0 H ASN A 16 -0.126 -8.148 -2.754 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.041 -9.211 -0.801 1.00 0.00 H new ATOM 0 HB2 ASN A 16 0.662 -6.419 0.215 1.00 0.00 H new ATOM 0 HB3 ASN A 16 0.906 -7.897 1.125 1.00 0.00 H new ATOM 0 HD21 ASN A 16 3.757 -6.594 -1.332 1.00 0.00 H new ATOM 0 HD22 ASN A 16 2.440 -5.665 -0.607 1.00 0.00 H new ATOM 121 N GLY A 17 -2.647 -7.777 -0.606 1.00 0.00 N ATOM 122 CA GLY A 17 -3.949 -7.585 0.012 1.00 0.00 C ATOM 123 C GLY A 17 -4.010 -6.250 0.756 1.00 0.00 C ATOM 124 O GLY A 17 -4.048 -6.221 1.985 1.00 0.00 O ATOM 0 H GLY A 17 -2.652 -7.752 -1.626 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -4.726 -7.616 -0.752 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -4.151 -8.402 0.705 1.00 0.00 H new ATOM 125 N GLY A 18 -4.020 -5.175 -0.020 1.00 0.00 N ATOM 126 CA GLY A 18 -4.076 -3.841 0.551 1.00 0.00 C ATOM 127 C GLY A 18 -5.305 -3.082 0.047 1.00 0.00 C ATOM 128 O GLY A 18 -5.919 -3.473 -0.945 1.00 0.00 O ATOM 0 H GLY A 18 -3.990 -5.202 -1.039 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.106 -3.908 1.639 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.172 -3.291 0.290 1.00 0.00 H new ATOM 129 N VAL A 19 -5.628 -2.007 0.752 1.00 0.00 N ATOM 130 CA VAL A 19 -6.772 -1.188 0.389 1.00 0.00 C ATOM 131 C VAL A 19 -6.332 -0.122 -0.616 1.00 0.00 C ATOM 132 O VAL A 19 -5.137 0.080 -0.830 1.00 0.00 O ATOM 133 CB VAL A 19 -7.413 -0.598 1.646 1.00 0.00 C ATOM 134 CG1 VAL A 19 -8.815 -0.064 1.346 1.00 0.00 C ATOM 135 CG2 VAL A 19 -7.447 -1.625 2.778 1.00 0.00 C ATOM 0 H VAL A 19 -5.117 -1.684 1.573 1.00 0.00 H new ATOM 0 HA VAL A 19 -7.538 -1.794 -0.095 1.00 0.00 H new ATOM 0 HB VAL A 19 -6.798 0.240 1.974 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -9.249 0.350 2.256 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -8.753 0.715 0.586 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -9.444 -0.877 0.981 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -7.908 -1.180 3.660 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -8.027 -2.493 2.465 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -6.430 -1.936 3.018 1.00 0.00 H new ATOM 136 N CYS A 20 -7.322 0.532 -1.207 1.00 0.00 N ATOM 137 CA CYS A 20 -7.052 1.573 -2.184 1.00 0.00 C ATOM 138 C CYS A 20 -7.101 2.926 -1.471 1.00 0.00 C ATOM 139 O CYS A 20 -7.994 3.173 -0.661 1.00 0.00 O ATOM 140 CB CYS A 20 -8.029 1.511 -3.361 1.00 0.00 C ATOM 141 SG CYS A 20 -7.362 2.137 -4.945 1.00 0.00 S ATOM 0 H CYS A 20 -8.311 0.361 -1.028 1.00 0.00 H new ATOM 0 HA CYS A 20 -6.060 1.426 -2.612 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.344 0.477 -3.499 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.920 2.085 -3.106 1.00 0.00 H new ATOM 142 N MET A 21 -6.132 3.765 -1.798 1.00 0.00 N ATOM 143 CA MET A 21 -6.053 5.089 -1.199 1.00 0.00 C ATOM 144 C MET A 21 -5.321 6.066 -2.122 1.00 0.00 C ATOM 145 O MET A 21 -4.285 5.728 -2.692 1.00 0.00 O ATOM 146 CB MET A 21 -5.316 4.999 0.139 1.00 0.00 C ATOM 147 CG MET A 21 -6.246 5.352 1.301 1.00 0.00 C ATOM 148 SD MET A 21 -5.307 6.067 2.640 1.00 0.00 S ATOM 149 CE MET A 21 -6.431 7.357 3.150 1.00 0.00 C ATOM 0 H MET A 21 -5.394 3.556 -2.470 1.00 0.00 H new ATOM 0 HA MET A 21 -7.066 5.458 -1.042 1.00 0.00 H new ATOM 0 HB2 MET A 21 -4.924 3.991 0.275 1.00 0.00 H new ATOM 0 HB3 MET A 21 -4.461 5.675 0.134 1.00 0.00 H new ATOM 0 HG2 MET A 21 -7.009 6.054 0.966 1.00 0.00 H new ATOM 0 HG3 MET A 21 -6.765 4.458 1.647 1.00 0.00 H new ATOM 0 HE1 MET A 21 -6.022 7.873 4.019 1.00 0.00 H new ATOM 0 HE2 MET A 21 -6.563 8.068 2.334 1.00 0.00 H new ATOM 0 HE3 MET A 21 -7.395 6.918 3.409 1.00 0.00 H new ATOM 150 N HIS A 22 -5.889 7.257 -2.237 1.00 0.00 N ATOM 151 CA HIS A 22 -5.304 8.286 -3.081 1.00 0.00 C ATOM 152 C HIS A 22 -4.578 9.313 -2.208 1.00 0.00 C ATOM 153 O HIS A 22 -4.982 9.565 -1.074 1.00 0.00 O ATOM 154 CB HIS A 22 -6.366 8.919 -3.982 1.00 0.00 C ATOM 155 CG HIS A 22 -5.802 9.809 -5.063 1.00 0.00 C ATOM 156 ND1 HIS A 22 -6.361 11.030 -5.396 1.00 0.00 N ATOM 157 CD2 HIS A 22 -4.724 9.643 -5.882 1.00 0.00 C ATOM 158 CE1 HIS A 22 -5.644 11.566 -6.373 1.00 0.00 C ATOM 159 NE2 HIS A 22 -4.629 10.705 -6.674 1.00 0.00 N ATOM 0 H HIS A 22 -6.748 7.533 -1.760 1.00 0.00 H new ATOM 0 HA HIS A 22 -4.566 7.839 -3.747 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -6.952 8.127 -4.447 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -7.050 9.502 -3.366 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -4.060 8.792 -5.886 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -5.830 12.518 -6.848 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -3.916 10.852 -7.388 1.00 0.00 H new ATOM 160 N ILE A 23 -3.520 9.876 -2.770 1.00 0.00 N ATOM 161 CA ILE A 23 -2.734 10.870 -2.059 1.00 0.00 C ATOM 162 C ILE A 23 -2.961 12.244 -2.692 1.00 0.00 C ATOM 163 O ILE A 23 -3.320 12.340 -3.866 1.00 0.00 O ATOM 164 CB ILE A 23 -1.263 10.453 -2.007 1.00 0.00 C ATOM 165 CG1 ILE A 23 -1.102 8.968 -2.339 1.00 0.00 C ATOM 166 CG2 ILE A 23 -0.639 10.810 -0.656 1.00 0.00 C ATOM 167 CD1 ILE A 23 0.375 8.563 -2.341 1.00 0.00 C ATOM 0 H ILE A 23 -3.188 9.663 -3.711 1.00 0.00 H new ATOM 0 HA ILE A 23 -3.059 10.940 -1.021 1.00 0.00 H new ATOM 0 HB ILE A 23 -0.722 11.014 -2.769 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -1.646 8.368 -1.610 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -1.541 8.760 -3.315 1.00 0.00 H new ATOM 0 HG21 ILE A 23 0.407 10.503 -0.646 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -0.702 11.887 -0.499 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -1.176 10.295 0.140 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.461 7.503 -2.580 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.912 9.148 -3.088 1.00 0.00 H new ATOM 0 HD13 ILE A 23 0.805 8.749 -1.357 1.00 0.00 H new ATOM 168 N GLU A 24 -2.743 13.275 -1.889 1.00 0.00 N ATOM 169 CA GLU A 24 -2.920 14.639 -2.356 1.00 0.00 C ATOM 170 C GLU A 24 -1.584 15.385 -2.335 1.00 0.00 C ATOM 171 O GLU A 24 -1.434 16.414 -2.991 1.00 0.00 O ATOM 172 CB GLU A 24 -3.970 15.374 -1.521 1.00 0.00 C ATOM 173 CG GLU A 24 -5.381 14.883 -1.860 1.00 0.00 C ATOM 174 CD GLU A 24 -6.442 15.771 -1.206 1.00 0.00 C ATOM 175 OE1 GLU A 24 -6.735 16.863 -1.715 1.00 0.00 O ATOM 176 OE2 GLU A 24 -6.969 15.289 -0.131 1.00 0.00 O ATOM 0 H GLU A 24 -2.445 13.193 -0.917 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.280 14.605 -3.384 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.771 15.218 -0.461 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -3.900 16.446 -1.704 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -5.519 14.881 -2.941 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -5.503 13.854 -1.521 1.00 0.00 H new ATOM 177 N SER A 25 -0.648 14.834 -1.575 1.00 0.00 N ATOM 178 CA SER A 25 0.670 15.436 -1.460 1.00 0.00 C ATOM 179 C SER A 25 1.280 15.629 -2.851 1.00 0.00 C ATOM 180 O SER A 25 2.191 16.437 -3.025 1.00 0.00 O ATOM 181 CB SER A 25 1.592 14.577 -0.592 1.00 0.00 C ATOM 182 OG SER A 25 2.857 15.200 -0.379 1.00 0.00 O ATOM 0 H SER A 25 -0.776 13.979 -1.034 1.00 0.00 H new ATOM 0 HA SER A 25 0.562 16.408 -0.979 1.00 0.00 H new ATOM 0 HB2 SER A 25 1.114 14.389 0.369 1.00 0.00 H new ATOM 0 HB3 SER A 25 1.741 13.608 -1.069 1.00 0.00 H new ATOM 0 HG SER A 25 3.416 14.622 0.181 1.00 0.00 H new ATOM 183 N LEU A 26 0.752 14.878 -3.804 1.00 0.00 N ATOM 184 CA LEU A 26 1.231 14.957 -5.173 1.00 0.00 C ATOM 185 C LEU A 26 0.210 14.304 -6.106 1.00 0.00 C ATOM 186 O LEU A 26 0.577 13.731 -7.131 1.00 0.00 O ATOM 187 CB LEU A 26 2.636 14.360 -5.284 1.00 0.00 C ATOM 188 CG LEU A 26 3.760 15.345 -5.609 1.00 0.00 C ATOM 189 CD1 LEU A 26 5.131 14.694 -5.420 1.00 0.00 C ATOM 190 CD2 LEU A 26 3.590 15.926 -7.016 1.00 0.00 C ATOM 0 H LEU A 26 -0.005 14.210 -3.655 1.00 0.00 H new ATOM 0 HA LEU A 26 1.326 15.998 -5.483 1.00 0.00 H new ATOM 0 HB2 LEU A 26 2.874 13.865 -4.342 1.00 0.00 H new ATOM 0 HB3 LEU A 26 2.622 13.589 -6.054 1.00 0.00 H new ATOM 0 HG LEU A 26 3.699 16.177 -4.907 1.00 0.00 H new ATOM 0 HD11 LEU A 26 5.912 15.416 -5.658 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.240 14.369 -4.385 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.219 13.833 -6.082 1.00 0.00 H new ATOM 0 HD21 LEU A 26 4.402 16.623 -7.222 1.00 0.00 H new ATOM 0 HD22 LEU A 26 3.610 15.119 -7.748 1.00 0.00 H new ATOM 0 HD23 LEU A 26 2.636 16.450 -7.080 1.00 0.00 H new ATOM 191 N ASP A 27 -1.052 14.413 -5.719 1.00 0.00 N ATOM 192 CA ASP A 27 -2.130 13.839 -6.508 1.00 0.00 C ATOM 193 C ASP A 27 -1.753 12.415 -6.920 1.00 0.00 C ATOM 194 O ASP A 27 -2.193 11.928 -7.960 1.00 0.00 O ATOM 195 CB ASP A 27 -2.370 14.650 -7.783 1.00 0.00 C ATOM 196 CG ASP A 27 -1.108 15.007 -8.571 1.00 0.00 C ATOM 197 OD1 ASP A 27 -0.383 15.952 -8.222 1.00 0.00 O ATOM 198 OD2 ASP A 27 -0.874 14.260 -9.596 1.00 0.00 O ATOM 0 H ASP A 27 -1.353 14.890 -4.869 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.034 13.846 -5.899 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.039 14.086 -8.433 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.887 15.572 -7.517 1.00 0.00 H new ATOM 199 N SER A 28 -0.943 11.786 -6.081 1.00 0.00 N ATOM 200 CA SER A 28 -0.501 10.427 -6.343 1.00 0.00 C ATOM 201 C SER A 28 -1.490 9.429 -5.737 1.00 0.00 C ATOM 202 O SER A 28 -2.371 9.812 -4.967 1.00 0.00 O ATOM 203 CB SER A 28 0.903 10.186 -5.787 1.00 0.00 C ATOM 204 OG SER A 28 1.168 8.801 -5.588 1.00 0.00 O ATOM 0 H SER A 28 -0.581 12.193 -5.219 1.00 0.00 H new ATOM 0 HA SER A 28 -0.464 10.283 -7.423 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.641 10.601 -6.473 1.00 0.00 H new ATOM 0 HB3 SER A 28 1.014 10.716 -4.841 1.00 0.00 H new ATOM 0 HG SER A 28 2.075 8.689 -5.234 1.00 0.00 H new ATOM 205 N TYR A 29 -1.313 8.169 -6.106 1.00 0.00 N ATOM 206 CA TYR A 29 -2.178 7.115 -5.607 1.00 0.00 C ATOM 207 C TYR A 29 -1.391 6.111 -4.764 1.00 0.00 C ATOM 208 O TYR A 29 -0.235 5.814 -5.066 1.00 0.00 O ATOM 209 CB TYR A 29 -2.731 6.403 -6.844 1.00 0.00 C ATOM 210 CG TYR A 29 -4.042 6.989 -7.367 1.00 0.00 C ATOM 211 CD1 TYR A 29 -4.026 8.138 -8.136 1.00 0.00 C ATOM 212 CD2 TYR A 29 -5.241 6.375 -7.074 1.00 0.00 C ATOM 213 CE1 TYR A 29 -5.260 8.692 -8.628 1.00 0.00 C ATOM 214 CE2 TYR A 29 -6.475 6.929 -7.566 1.00 0.00 C ATOM 215 CZ TYR A 29 -6.424 8.060 -8.318 1.00 0.00 C ATOM 216 OH TYR A 29 -7.591 8.582 -8.784 1.00 0.00 O ATOM 0 H TYR A 29 -0.583 7.855 -6.745 1.00 0.00 H new ATOM 0 HA TYR A 29 -2.964 7.530 -4.977 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -1.985 6.444 -7.638 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.885 5.351 -6.606 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -3.088 8.620 -8.367 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -5.254 5.477 -6.474 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -5.262 9.589 -9.230 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -7.420 6.457 -7.343 1.00 0.00 H new ATOM 0 HH TYR A 29 -7.427 9.042 -9.634 1.00 0.00 H new ATOM 217 N THR A 30 -2.045 5.614 -3.727 1.00 0.00 N ATOM 218 CA THR A 30 -1.421 4.649 -2.838 1.00 0.00 C ATOM 219 C THR A 30 -2.372 3.483 -2.562 1.00 0.00 C ATOM 220 O THR A 30 -3.413 3.361 -3.206 1.00 0.00 O ATOM 221 CB THR A 30 -0.982 5.387 -1.572 1.00 0.00 C ATOM 222 OG1 THR A 30 -0.176 4.438 -0.879 1.00 0.00 O ATOM 223 CG2 THR A 30 -2.146 5.655 -0.616 1.00 0.00 C ATOM 0 H THR A 30 -3.003 5.862 -3.481 1.00 0.00 H new ATOM 0 HA THR A 30 -0.537 4.205 -3.296 1.00 0.00 H new ATOM 0 HB THR A 30 -0.514 6.332 -1.847 1.00 0.00 H new ATOM 0 HG1 THR A 30 0.153 4.835 -0.045 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.779 6.181 0.266 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.895 6.267 -1.118 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.594 4.708 -0.314 1.00 0.00 H new ATOM 224 N CYS A 31 -1.980 2.654 -1.606 1.00 0.00 N ATOM 225 CA CYS A 31 -2.784 1.502 -1.238 1.00 0.00 C ATOM 226 C CYS A 31 -2.403 1.085 0.184 1.00 0.00 C ATOM 227 O CYS A 31 -1.222 0.979 0.508 1.00 0.00 O ATOM 228 CB CYS A 31 -2.617 0.353 -2.234 1.00 0.00 C ATOM 229 SG CYS A 31 -4.025 0.119 -3.379 1.00 0.00 S ATOM 0 H CYS A 31 -1.115 2.758 -1.075 1.00 0.00 H new ATOM 0 HA CYS A 31 -3.840 1.769 -1.267 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -1.715 0.528 -2.821 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -2.462 -0.572 -1.678 1.00 0.00 H new ATOM 0 HG CYS A 31 -4.951 -0.579 -2.791 1.00 0.00 H new ATOM 230 N ASN A 32 -3.428 0.857 0.994 1.00 0.00 N ATOM 231 CA ASN A 32 -3.215 0.454 2.373 1.00 0.00 C ATOM 232 C ASN A 32 -2.710 -0.989 2.405 1.00 0.00 C ATOM 233 O ASN A 32 -3.503 -1.928 2.459 1.00 0.00 O ATOM 234 CB ASN A 32 -4.518 0.517 3.173 1.00 0.00 C ATOM 235 CG ASN A 32 -5.268 1.820 2.898 1.00 0.00 C ATOM 236 OD1 ASN A 32 -5.054 2.492 1.901 1.00 0.00 O ATOM 237 ND2 ASN A 32 -6.157 2.142 3.832 1.00 0.00 N ATOM 0 H ASN A 32 -4.407 0.944 0.721 1.00 0.00 H new ATOM 0 HA ASN A 32 -2.488 1.135 2.815 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -5.150 -0.332 2.913 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.299 0.437 4.238 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -6.709 2.995 3.739 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -6.288 1.536 4.642 1.00 0.00 H new ATOM 238 N CYS A 33 -1.392 -1.123 2.372 1.00 0.00 N ATOM 239 CA CYS A 33 -0.771 -2.436 2.397 1.00 0.00 C ATOM 240 C CYS A 33 -0.863 -2.984 3.823 1.00 0.00 C ATOM 241 O CYS A 33 -1.910 -2.893 4.460 1.00 0.00 O ATOM 242 CB CYS A 33 0.674 -2.388 1.896 1.00 0.00 C ATOM 243 SG CYS A 33 0.944 -1.324 0.432 1.00 0.00 S ATOM 0 H CYS A 33 -0.737 -0.343 2.328 1.00 0.00 H new ATOM 0 HA CYS A 33 -1.300 -3.104 1.717 1.00 0.00 H new ATOM 0 HB2 CYS A 33 1.313 -2.036 2.706 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.994 -3.402 1.655 1.00 0.00 H new ATOM 0 HG CYS A 33 0.437 -1.896 -0.620 1.00 0.00 H new ATOM 244 N VAL A 34 0.249 -3.542 4.281 1.00 0.00 N ATOM 245 CA VAL A 34 0.307 -4.104 5.619 1.00 0.00 C ATOM 246 C VAL A 34 1.702 -3.875 6.204 1.00 0.00 C ATOM 247 O VAL A 34 2.545 -3.237 5.576 1.00 0.00 O ATOM 248 CB VAL A 34 -0.092 -5.581 5.584 1.00 0.00 C ATOM 249 CG1 VAL A 34 -1.592 -5.739 5.322 1.00 0.00 C ATOM 250 CG2 VAL A 34 0.730 -6.346 4.543 1.00 0.00 C ATOM 0 H VAL A 34 1.116 -3.616 3.749 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.406 -3.604 6.274 1.00 0.00 H new ATOM 0 HB VAL A 34 0.123 -6.009 6.563 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.848 -6.798 5.302 1.00 0.00 H new ATOM 0 HG12 VAL A 34 -2.154 -5.244 6.114 1.00 0.00 H new ATOM 0 HG13 VAL A 34 -1.843 -5.287 4.363 1.00 0.00 H new ATOM 0 HG21 VAL A 34 0.427 -7.393 4.538 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.560 -5.915 3.557 1.00 0.00 H new ATOM 0 HG23 VAL A 34 1.789 -6.276 4.792 1.00 0.00 H new ATOM 251 N ILE A 35 1.901 -4.411 7.399 1.00 0.00 N ATOM 252 CA ILE A 35 3.181 -4.271 8.076 1.00 0.00 C ATOM 253 C ILE A 35 4.298 -4.762 7.152 1.00 0.00 C ATOM 254 O ILE A 35 4.071 -5.622 6.304 1.00 0.00 O ATOM 255 CB ILE A 35 3.148 -4.980 9.432 1.00 0.00 C ATOM 256 CG1 ILE A 35 3.554 -6.449 9.293 1.00 0.00 C ATOM 257 CG2 ILE A 35 1.782 -4.824 10.100 1.00 0.00 C ATOM 258 CD1 ILE A 35 4.735 -6.780 10.207 1.00 0.00 C ATOM 0 H ILE A 35 1.200 -4.942 7.916 1.00 0.00 H new ATOM 0 HA ILE A 35 3.385 -3.223 8.294 1.00 0.00 H new ATOM 0 HB ILE A 35 3.881 -4.504 10.084 1.00 0.00 H new ATOM 0 HG12 ILE A 35 2.707 -7.089 9.541 1.00 0.00 H new ATOM 0 HG13 ILE A 35 3.821 -6.660 8.257 1.00 0.00 H new ATOM 0 HG21 ILE A 35 1.786 -5.337 11.062 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.571 -3.766 10.254 1.00 0.00 H new ATOM 0 HG23 ILE A 35 1.013 -5.258 9.461 1.00 0.00 H new ATOM 0 HD11 ILE A 35 5.003 -7.830 10.089 1.00 0.00 H new ATOM 0 HD12 ILE A 35 5.588 -6.155 9.941 1.00 0.00 H new ATOM 0 HD13 ILE A 35 4.457 -6.591 11.244 1.00 0.00 H new ATOM 259 N GLY A 36 5.477 -4.191 7.348 1.00 0.00 N ATOM 260 CA GLY A 36 6.630 -4.559 6.543 1.00 0.00 C ATOM 261 C GLY A 36 6.277 -4.571 5.055 1.00 0.00 C ATOM 262 O GLY A 36 6.946 -5.228 4.259 1.00 0.00 O ATOM 0 H GLY A 36 5.659 -3.476 8.052 1.00 0.00 H new ATOM 0 HA2 GLY A 36 7.443 -3.855 6.722 1.00 0.00 H new ATOM 0 HA3 GLY A 36 6.989 -5.543 6.843 1.00 0.00 H new ATOM 263 N TYR A 37 5.226 -3.835 4.722 1.00 0.00 N ATOM 264 CA TYR A 37 4.777 -3.752 3.343 1.00 0.00 C ATOM 265 C TYR A 37 4.179 -2.375 3.043 1.00 0.00 C ATOM 266 O TYR A 37 3.140 -2.013 3.594 1.00 0.00 O ATOM 267 CB TYR A 37 3.685 -4.812 3.191 1.00 0.00 C ATOM 268 CG TYR A 37 4.207 -6.184 2.759 1.00 0.00 C ATOM 269 CD1 TYR A 37 4.694 -6.366 1.480 1.00 0.00 C ATOM 270 CD2 TYR A 37 4.191 -7.240 3.649 1.00 0.00 C ATOM 271 CE1 TYR A 37 5.185 -7.658 1.074 1.00 0.00 C ATOM 272 CE2 TYR A 37 4.684 -8.531 3.243 1.00 0.00 C ATOM 273 CZ TYR A 37 5.156 -8.677 1.976 1.00 0.00 C ATOM 274 OH TYR A 37 5.619 -9.897 1.594 1.00 0.00 O ATOM 0 H TYR A 37 4.673 -3.291 5.384 1.00 0.00 H new ATOM 0 HA TYR A 37 5.610 -3.908 2.658 1.00 0.00 H new ATOM 0 HB2 TYR A 37 3.160 -4.917 4.140 1.00 0.00 H new ATOM 0 HB3 TYR A 37 2.955 -4.465 2.459 1.00 0.00 H new ATOM 0 HD1 TYR A 37 4.707 -5.540 0.784 1.00 0.00 H new ATOM 0 HD2 TYR A 37 3.809 -7.098 4.649 1.00 0.00 H new ATOM 0 HE1 TYR A 37 5.568 -7.815 0.076 1.00 0.00 H new ATOM 0 HE2 TYR A 37 4.679 -9.365 3.930 1.00 0.00 H new ATOM 0 HH TYR A 37 5.538 -10.526 2.341 1.00 0.00 H new ATOM 275 N SER A 38 4.861 -1.647 2.173 1.00 0.00 N ATOM 276 CA SER A 38 4.410 -0.318 1.793 1.00 0.00 C ATOM 277 C SER A 38 5.139 0.139 0.528 1.00 0.00 C ATOM 278 O SER A 38 5.581 -0.685 -0.269 1.00 0.00 O ATOM 279 CB SER A 38 4.636 0.685 2.928 1.00 0.00 C ATOM 280 OG SER A 38 6.010 1.039 3.062 1.00 0.00 O ATOM 0 H SER A 38 5.723 -1.951 1.720 1.00 0.00 H new ATOM 0 HA SER A 38 3.340 -0.363 1.592 1.00 0.00 H new ATOM 0 HB2 SER A 38 4.047 1.583 2.741 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.278 0.259 3.865 1.00 0.00 H new ATOM 0 HG SER A 38 6.112 1.681 3.795 1.00 0.00 H new ATOM 281 N GLY A 39 5.238 1.453 0.383 1.00 0.00 N ATOM 282 CA GLY A 39 5.904 2.030 -0.773 1.00 0.00 C ATOM 283 C GLY A 39 4.886 2.502 -1.813 1.00 0.00 C ATOM 284 O GLY A 39 4.667 3.701 -1.974 1.00 0.00 O ATOM 0 H GLY A 39 4.868 2.134 1.046 1.00 0.00 H new ATOM 0 HA2 GLY A 39 6.524 2.870 -0.459 1.00 0.00 H new ATOM 0 HA3 GLY A 39 6.570 1.292 -1.220 1.00 0.00 H new ATOM 285 N ASP A 40 4.292 1.532 -2.493 1.00 0.00 N ATOM 286 CA ASP A 40 3.302 1.833 -3.514 1.00 0.00 C ATOM 287 C ASP A 40 2.752 0.524 -4.085 1.00 0.00 C ATOM 288 O ASP A 40 3.447 -0.180 -4.816 1.00 0.00 O ATOM 289 CB ASP A 40 3.923 2.626 -4.666 1.00 0.00 C ATOM 290 CG ASP A 40 2.939 3.068 -5.750 1.00 0.00 C ATOM 291 OD1 ASP A 40 2.295 4.122 -5.637 1.00 0.00 O ATOM 292 OD2 ASP A 40 2.844 2.270 -6.759 1.00 0.00 O ATOM 0 H ASP A 40 4.477 0.538 -2.357 1.00 0.00 H new ATOM 0 HA ASP A 40 2.511 2.425 -3.053 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.411 3.511 -4.257 1.00 0.00 H new ATOM 0 HB3 ASP A 40 4.701 2.018 -5.128 1.00 0.00 H new ATOM 293 N ARG A 41 1.508 0.237 -3.729 1.00 0.00 N ATOM 294 CA ARG A 41 0.855 -0.974 -4.198 1.00 0.00 C ATOM 295 C ARG A 41 1.338 -2.181 -3.390 1.00 0.00 C ATOM 296 O ARG A 41 1.107 -3.324 -3.780 1.00 0.00 O ATOM 297 CB ARG A 41 1.141 -1.214 -5.681 1.00 0.00 C ATOM 298 CG ARG A 41 -0.098 -1.757 -6.397 1.00 0.00 C ATOM 299 CD ARG A 41 0.295 -2.710 -7.527 1.00 0.00 C ATOM 300 NE ARG A 41 0.174 -2.023 -8.832 1.00 0.00 N ATOM 301 CZ ARG A 41 1.228 -1.621 -9.574 1.00 0.00 C ATOM 302 NH1 ARG A 41 1.784 -2.478 -10.412 1.00 0.00 N ATOM 303 NH2 ARG A 41 1.705 -0.364 -9.464 1.00 0.00 N ATOM 0 H ARG A 41 0.935 0.822 -3.121 1.00 0.00 H new ATOM 0 HA ARG A 41 -0.219 -0.847 -4.063 1.00 0.00 H new ATOM 0 HB2 ARG A 41 1.457 -0.282 -6.150 1.00 0.00 H new ATOM 0 HB3 ARG A 41 1.965 -1.920 -5.787 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -0.736 -2.278 -5.683 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -0.681 -0.929 -6.801 1.00 0.00 H new ATOM 0 HD2 ARG A 41 1.318 -3.057 -7.382 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -0.346 -3.592 -7.510 1.00 0.00 H new ATOM 0 HE ARG A 41 -0.763 -1.842 -9.193 1.00 0.00 H new ATOM 0 HH11 ARG A 41 1.416 -3.426 -10.491 1.00 0.00 H new ATOM 0 HH12 ARG A 41 2.581 -2.191 -10.980 1.00 0.00 H new ATOM 0 HH21 ARG A 41 1.269 0.292 -8.816 1.00 0.00 H new ATOM 0 HH22 ARG A 41 2.502 -0.070 -10.029 1.00 0.00 H new ATOM 304 N CYS A 42 1.997 -1.885 -2.281 1.00 0.00 N ATOM 305 CA CYS A 42 2.512 -2.933 -1.415 1.00 0.00 C ATOM 306 C CYS A 42 3.645 -3.651 -2.151 1.00 0.00 C ATOM 307 O CYS A 42 3.496 -4.805 -2.548 1.00 0.00 O ATOM 308 CB CYS A 42 1.411 -3.900 -0.979 1.00 0.00 C ATOM 309 SG CYS A 42 -0.205 -3.115 -0.624 1.00 0.00 S ATOM 0 H CYS A 42 2.187 -0.935 -1.961 1.00 0.00 H new ATOM 0 HA CYS A 42 2.899 -2.491 -0.497 1.00 0.00 H new ATOM 0 HB2 CYS A 42 1.272 -4.647 -1.761 1.00 0.00 H new ATOM 0 HB3 CYS A 42 1.745 -4.430 -0.087 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.011 -1.948 -0.085 1.00 0.00 H new ATOM 310 N GLN A 43 4.750 -2.938 -2.310 1.00 0.00 N ATOM 311 CA GLN A 43 5.906 -3.493 -2.992 1.00 0.00 C ATOM 312 C GLN A 43 7.114 -3.520 -2.054 1.00 0.00 C ATOM 313 O GLN A 43 7.836 -4.514 -1.991 1.00 0.00 O ATOM 314 CB GLN A 43 6.221 -2.707 -4.266 1.00 0.00 C ATOM 315 CG GLN A 43 7.514 -3.207 -4.913 1.00 0.00 C ATOM 316 CD GLN A 43 7.419 -4.696 -5.251 1.00 0.00 C ATOM 317 OE1 GLN A 43 7.430 -5.099 -6.403 1.00 0.00 O ATOM 318 NE2 GLN A 43 7.325 -5.486 -4.186 1.00 0.00 N ATOM 0 H GLN A 43 4.869 -1.981 -1.978 1.00 0.00 H new ATOM 0 HA GLN A 43 5.673 -4.517 -3.283 1.00 0.00 H new ATOM 0 HB2 GLN A 43 5.396 -2.805 -4.971 1.00 0.00 H new ATOM 0 HB3 GLN A 43 6.315 -1.647 -4.030 1.00 0.00 H new ATOM 0 HG2 GLN A 43 7.715 -2.637 -5.820 1.00 0.00 H new ATOM 0 HG3 GLN A 43 8.352 -3.037 -4.237 1.00 0.00 H new ATOM 0 HE21 GLN A 43 7.322 -5.081 -3.250 1.00 0.00 H new ATOM 0 HE22 GLN A 43 7.256 -6.497 -4.305 1.00 0.00 H new ATOM 319 N THR A 44 7.298 -2.414 -1.346 1.00 0.00 N ATOM 320 CA THR A 44 8.406 -2.299 -0.413 1.00 0.00 C ATOM 321 C THR A 44 8.235 -3.287 0.742 1.00 0.00 C ATOM 322 O THR A 44 7.921 -2.891 1.863 1.00 0.00 O ATOM 323 CB THR A 44 8.489 -0.841 0.042 1.00 0.00 C ATOM 324 OG1 THR A 44 8.696 -0.111 -1.164 1.00 0.00 O ATOM 325 CG2 THR A 44 9.746 -0.557 0.869 1.00 0.00 C ATOM 0 H THR A 44 6.699 -1.591 -1.400 1.00 0.00 H new ATOM 0 HA THR A 44 9.352 -2.562 -0.886 1.00 0.00 H new ATOM 0 HB THR A 44 7.604 -0.593 0.628 1.00 0.00 H new ATOM 0 HG1 THR A 44 8.760 0.846 -0.961 1.00 0.00 H new ATOM 0 HG21 THR A 44 9.756 0.491 1.167 1.00 0.00 H new ATOM 0 HG22 THR A 44 9.746 -1.187 1.759 1.00 0.00 H new ATOM 0 HG23 THR A 44 10.631 -0.773 0.271 1.00 0.00 H new ATOM 326 N ARG A 45 8.451 -4.557 0.430 1.00 0.00 N ATOM 327 CA ARG A 45 8.325 -5.604 1.427 1.00 0.00 C ATOM 328 C ARG A 45 9.520 -5.575 2.383 1.00 0.00 C ATOM 329 O ARG A 45 10.592 -6.084 2.059 1.00 0.00 O ATOM 330 CB ARG A 45 8.242 -6.984 0.769 1.00 0.00 C ATOM 331 CG ARG A 45 8.148 -8.088 1.824 1.00 0.00 C ATOM 332 CD ARG A 45 8.207 -9.473 1.175 1.00 0.00 C ATOM 333 NE ARG A 45 9.541 -9.691 0.568 1.00 0.00 N ATOM 334 CZ ARG A 45 9.748 -9.901 -0.749 1.00 0.00 C ATOM 335 NH1 ARG A 45 9.618 -11.123 -1.230 1.00 0.00 N ATOM 336 NH2 ARG A 45 10.083 -8.875 -1.561 1.00 0.00 N ATOM 0 H ARG A 45 8.713 -4.883 -0.500 1.00 0.00 H new ATOM 0 HA ARG A 45 7.406 -5.422 1.983 1.00 0.00 H new ATOM 0 HB2 ARG A 45 7.372 -7.027 0.114 1.00 0.00 H new ATOM 0 HB3 ARG A 45 9.120 -7.147 0.144 1.00 0.00 H new ATOM 0 HG2 ARG A 45 8.964 -7.983 2.539 1.00 0.00 H new ATOM 0 HG3 ARG A 45 7.218 -7.984 2.383 1.00 0.00 H new ATOM 0 HD2 ARG A 45 8.008 -10.242 1.921 1.00 0.00 H new ATOM 0 HD3 ARG A 45 7.433 -9.560 0.413 1.00 0.00 H new ATOM 0 HE ARG A 45 10.354 -9.682 1.184 1.00 0.00 H new ATOM 0 HH11 ARG A 45 9.365 -11.891 -0.609 1.00 0.00 H new ATOM 0 HH12 ARG A 45 9.771 -11.299 -2.223 1.00 0.00 H new ATOM 0 HH21 ARG A 45 10.181 -7.934 -1.180 1.00 0.00 H new ATOM 0 HH22 ARG A 45 10.238 -9.041 -2.555 1.00 0.00 H new