USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 297 hydrogens (2 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 34 GLN : amide:sc= -0.769! C(o=-0.73!,f=-0.9!) USER MOD Set 1.2: A 36 TYR OH : rot 180:sc= 0.0417 USER MOD Single : A 1 TYR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 91:sc= 1.25 USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 27 TYR OH : rot 29:sc= 1.29 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot 87:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 36.417 1.533 -9.343 1.00 0.00 N ATOM 2 CA TYR A 1 35.284 2.484 -9.390 1.00 0.00 C ATOM 3 C TYR A 1 34.146 2.018 -8.488 1.00 0.00 C ATOM 4 O TYR A 1 33.327 1.190 -8.888 1.00 0.00 O ATOM 5 CB TYR A 1 34.775 2.628 -10.824 1.00 0.00 C ATOM 6 CG TYR A 1 34.883 4.033 -11.377 1.00 0.00 C ATOM 7 CD1 TYR A 1 35.188 5.108 -10.549 1.00 0.00 C ATOM 8 CD2 TYR A 1 34.683 4.282 -12.728 1.00 0.00 C ATOM 9 CE1 TYR A 1 35.288 6.391 -11.053 1.00 0.00 C ATOM 10 CE2 TYR A 1 34.781 5.563 -13.240 1.00 0.00 C ATOM 11 CZ TYR A 1 35.084 6.613 -12.399 1.00 0.00 C ATOM 12 OH TYR A 1 35.181 7.892 -12.908 1.00 0.00 O ATOM 0 H1 TYR A 1 37.180 1.871 -9.964 1.00 0.00 H new ATOM 0 H2 TYR A 1 36.771 1.462 -8.368 1.00 0.00 H new ATOM 0 H3 TYR A 1 36.098 0.597 -9.664 1.00 0.00 H new ATOM 0 HA TYR A 1 35.639 3.451 -9.033 1.00 0.00 H new ATOM 0 HB2 TYR A 1 35.337 1.951 -11.468 1.00 0.00 H new ATOM 0 HB3 TYR A 1 33.732 2.313 -10.862 1.00 0.00 H new ATOM 0 HD1 TYR A 1 35.349 4.937 -9.495 1.00 0.00 H new ATOM 0 HD2 TYR A 1 34.447 3.462 -13.390 1.00 0.00 H new ATOM 0 HE1 TYR A 1 35.525 7.215 -10.397 1.00 0.00 H new ATOM 0 HE2 TYR A 1 34.621 5.740 -14.293 1.00 0.00 H new ATOM 0 HH TYR A 1 35.010 7.874 -13.873 1.00 0.00 H new ATOM 24 N PRO A 2 34.102 2.515 -7.243 1.00 0.00 N ATOM 25 CA PRO A 2 33.005 2.239 -6.320 1.00 0.00 C ATOM 26 C PRO A 2 31.765 3.043 -6.679 1.00 0.00 C ATOM 27 O PRO A 2 30.868 2.541 -7.351 1.00 0.00 O ATOM 28 CB PRO A 2 33.554 2.665 -4.949 1.00 0.00 C ATOM 29 CG PRO A 2 34.995 3.002 -5.174 1.00 0.00 C ATOM 30 CD PRO A 2 35.120 3.365 -6.625 1.00 0.00 C ATOM 0 HA PRO A 2 32.697 1.194 -6.345 1.00 0.00 H new ATOM 0 HB2 PRO A 2 33.008 3.524 -4.559 1.00 0.00 H new ATOM 0 HB3 PRO A 2 33.449 1.862 -4.219 1.00 0.00 H new ATOM 0 HG2 PRO A 2 35.305 3.831 -4.538 1.00 0.00 H new ATOM 0 HG3 PRO A 2 35.636 2.155 -4.928 1.00 0.00 H new ATOM 0 HD2 PRO A 2 34.927 4.424 -6.798 1.00 0.00 H new ATOM 0 HD3 PRO A 2 36.117 3.155 -7.013 1.00 0.00 H new ATOM 38 N ILE A 3 31.758 4.294 -6.229 1.00 0.00 N ATOM 39 CA ILE A 3 30.694 5.282 -6.478 1.00 0.00 C ATOM 40 C ILE A 3 29.333 4.886 -5.887 1.00 0.00 C ATOM 41 O ILE A 3 28.645 5.725 -5.304 1.00 0.00 O ATOM 42 CB ILE A 3 30.571 5.681 -7.976 1.00 0.00 C ATOM 43 CG1 ILE A 3 29.492 4.874 -8.712 1.00 0.00 C ATOM 44 CG2 ILE A 3 31.911 5.552 -8.685 1.00 0.00 C ATOM 45 CD1 ILE A 3 28.729 5.678 -9.742 1.00 0.00 C ATOM 0 H ILE A 3 32.517 4.669 -5.660 1.00 0.00 H new ATOM 0 HA ILE A 3 31.016 6.171 -5.936 1.00 0.00 H new ATOM 0 HB ILE A 3 30.261 6.726 -7.998 1.00 0.00 H new ATOM 0 HG12 ILE A 3 29.960 4.021 -9.204 1.00 0.00 H new ATOM 0 HG13 ILE A 3 28.788 4.474 -7.982 1.00 0.00 H new ATOM 0 HG21 ILE A 3 31.798 5.837 -9.731 1.00 0.00 H new ATOM 0 HG22 ILE A 3 32.640 6.207 -8.207 1.00 0.00 H new ATOM 0 HG23 ILE A 3 32.256 4.520 -8.625 1.00 0.00 H new ATOM 0 HD11 ILE A 3 27.984 5.042 -10.221 1.00 0.00 H new ATOM 0 HD12 ILE A 3 28.231 6.516 -9.254 1.00 0.00 H new ATOM 0 HD13 ILE A 3 29.421 6.056 -10.494 1.00 0.00 H new ATOM 57 N LYS A 4 28.952 3.626 -6.018 1.00 0.00 N ATOM 58 CA LYS A 4 27.711 3.129 -5.452 1.00 0.00 C ATOM 59 C LYS A 4 27.701 1.606 -5.464 1.00 0.00 C ATOM 60 O LYS A 4 27.613 0.987 -6.524 1.00 0.00 O ATOM 61 CB LYS A 4 26.504 3.659 -6.236 1.00 0.00 C ATOM 62 CG LYS A 4 25.421 4.281 -5.362 1.00 0.00 C ATOM 63 CD LYS A 4 24.787 3.260 -4.423 1.00 0.00 C ATOM 64 CE LYS A 4 24.058 2.162 -5.189 1.00 0.00 C ATOM 65 NZ LYS A 4 22.634 2.501 -5.439 1.00 0.00 N ATOM 0 H LYS A 4 29.493 2.921 -6.519 1.00 0.00 H new ATOM 0 HA LYS A 4 27.642 3.482 -4.423 1.00 0.00 H new ATOM 0 HB2 LYS A 4 26.849 4.403 -6.954 1.00 0.00 H new ATOM 0 HB3 LYS A 4 26.068 2.841 -6.809 1.00 0.00 H new ATOM 0 HG2 LYS A 4 25.850 5.094 -4.777 1.00 0.00 H new ATOM 0 HG3 LYS A 4 24.650 4.718 -5.996 1.00 0.00 H new ATOM 0 HD2 LYS A 4 25.559 2.814 -3.796 1.00 0.00 H new ATOM 0 HD3 LYS A 4 24.087 3.764 -3.757 1.00 0.00 H new ATOM 0 HE2 LYS A 4 24.561 1.990 -6.141 1.00 0.00 H new ATOM 0 HE3 LYS A 4 24.114 1.230 -4.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 22.179 1.726 -5.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 22.146 2.639 -4.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 22.578 3.376 -5.999 1.00 0.00 H new ATOM 79 N PRO A 5 27.813 0.983 -4.287 1.00 0.00 N ATOM 80 CA PRO A 5 27.698 -0.462 -4.156 1.00 0.00 C ATOM 81 C PRO A 5 26.243 -0.900 -4.241 1.00 0.00 C ATOM 82 O PRO A 5 25.413 -0.462 -3.441 1.00 0.00 O ATOM 83 CB PRO A 5 28.265 -0.762 -2.757 1.00 0.00 C ATOM 84 CG PRO A 5 28.753 0.543 -2.215 1.00 0.00 C ATOM 85 CD PRO A 5 28.059 1.624 -2.994 1.00 0.00 C ATOM 0 HA PRO A 5 28.226 -0.992 -4.949 1.00 0.00 H new ATOM 0 HB2 PRO A 5 27.499 -1.190 -2.110 1.00 0.00 H new ATOM 0 HB3 PRO A 5 29.076 -1.488 -2.813 1.00 0.00 H new ATOM 0 HG2 PRO A 5 28.529 0.628 -1.152 1.00 0.00 H new ATOM 0 HG3 PRO A 5 29.835 0.625 -2.320 1.00 0.00 H new ATOM 0 HD2 PRO A 5 27.132 1.937 -2.514 1.00 0.00 H new ATOM 0 HD3 PRO A 5 28.681 2.513 -3.095 1.00 0.00 H new ATOM 93 N GLU A 6 25.928 -1.733 -5.221 1.00 0.00 N ATOM 94 CA GLU A 6 24.579 -2.256 -5.370 1.00 0.00 C ATOM 95 C GLU A 6 24.255 -3.186 -4.207 1.00 0.00 C ATOM 96 O GLU A 6 24.611 -4.366 -4.223 1.00 0.00 O ATOM 97 CB GLU A 6 24.434 -2.992 -6.699 1.00 0.00 C ATOM 98 CG GLU A 6 24.179 -2.068 -7.880 1.00 0.00 C ATOM 99 CD GLU A 6 23.395 -2.734 -8.993 1.00 0.00 C ATOM 100 OE1 GLU A 6 22.966 -3.895 -8.817 1.00 0.00 O ATOM 101 OE2 GLU A 6 23.208 -2.101 -10.052 1.00 0.00 O ATOM 0 H GLU A 6 26.589 -2.061 -5.925 1.00 0.00 H new ATOM 0 HA GLU A 6 23.875 -1.424 -5.364 1.00 0.00 H new ATOM 0 HB2 GLU A 6 25.340 -3.567 -6.887 1.00 0.00 H new ATOM 0 HB3 GLU A 6 23.614 -3.706 -6.622 1.00 0.00 H new ATOM 0 HG2 GLU A 6 23.635 -1.188 -7.536 1.00 0.00 H new ATOM 0 HG3 GLU A 6 25.133 -1.719 -8.274 1.00 0.00 H new ATOM 108 N ALA A 7 23.594 -2.635 -3.196 1.00 0.00 N ATOM 109 CA ALA A 7 23.304 -3.362 -1.970 1.00 0.00 C ATOM 110 C ALA A 7 22.426 -4.576 -2.236 1.00 0.00 C ATOM 111 O ALA A 7 21.303 -4.447 -2.736 1.00 0.00 O ATOM 112 CB ALA A 7 22.646 -2.439 -0.954 1.00 0.00 C ATOM 0 H ALA A 7 23.246 -1.676 -3.204 1.00 0.00 H new ATOM 0 HA ALA A 7 24.248 -3.722 -1.562 1.00 0.00 H new ATOM 0 HB1 ALA A 7 22.434 -2.995 -0.041 1.00 0.00 H new ATOM 0 HB2 ALA A 7 23.317 -1.611 -0.727 1.00 0.00 H new ATOM 0 HB3 ALA A 7 21.715 -2.049 -1.366 1.00 0.00 H new ATOM 118 N PRO A 8 22.943 -5.776 -1.924 1.00 0.00 N ATOM 119 CA PRO A 8 22.188 -7.025 -2.045 1.00 0.00 C ATOM 120 C PRO A 8 20.964 -7.024 -1.138 1.00 0.00 C ATOM 121 O PRO A 8 19.909 -7.560 -1.484 1.00 0.00 O ATOM 122 CB PRO A 8 23.197 -8.100 -1.601 1.00 0.00 C ATOM 123 CG PRO A 8 24.533 -7.459 -1.756 1.00 0.00 C ATOM 124 CD PRO A 8 24.317 -6.009 -1.445 1.00 0.00 C ATOM 0 HA PRO A 8 21.805 -7.187 -3.053 1.00 0.00 H new ATOM 0 HB2 PRO A 8 23.022 -8.404 -0.569 1.00 0.00 H new ATOM 0 HB3 PRO A 8 23.115 -8.997 -2.216 1.00 0.00 H new ATOM 0 HG2 PRO A 8 25.262 -7.902 -1.078 1.00 0.00 H new ATOM 0 HG3 PRO A 8 24.917 -7.591 -2.768 1.00 0.00 H new ATOM 0 HD2 PRO A 8 24.414 -5.805 -0.379 1.00 0.00 H new ATOM 0 HD3 PRO A 8 25.038 -5.373 -1.958 1.00 0.00 H new ATOM 132 N GLY A 9 21.114 -6.419 0.028 1.00 0.00 N ATOM 133 CA GLY A 9 20.025 -6.311 0.954 1.00 0.00 C ATOM 134 C GLY A 9 20.502 -6.582 2.350 1.00 0.00 C ATOM 135 O GLY A 9 21.681 -6.888 2.548 1.00 0.00 O ATOM 0 H GLY A 9 21.986 -5.997 0.347 1.00 0.00 H new ATOM 0 HA2 GLY A 9 19.589 -5.314 0.898 1.00 0.00 H new ATOM 0 HA3 GLY A 9 19.240 -7.018 0.687 1.00 0.00 H new ATOM 139 N GLU A 10 19.616 -6.467 3.316 1.00 0.00 N ATOM 140 CA GLU A 10 19.972 -6.770 4.683 1.00 0.00 C ATOM 141 C GLU A 10 20.043 -8.278 4.847 1.00 0.00 C ATOM 142 O GLU A 10 20.855 -8.804 5.608 1.00 0.00 O ATOM 143 CB GLU A 10 18.963 -6.167 5.664 1.00 0.00 C ATOM 144 CG GLU A 10 19.307 -4.748 6.091 1.00 0.00 C ATOM 145 CD GLU A 10 19.349 -3.783 4.925 1.00 0.00 C ATOM 146 OE1 GLU A 10 18.334 -3.664 4.200 1.00 0.00 O ATOM 147 OE2 GLU A 10 20.394 -3.133 4.723 1.00 0.00 O ATOM 0 H GLU A 10 18.650 -6.168 3.180 1.00 0.00 H new ATOM 0 HA GLU A 10 20.944 -6.329 4.906 1.00 0.00 H new ATOM 0 HB2 GLU A 10 17.975 -6.170 5.204 1.00 0.00 H new ATOM 0 HB3 GLU A 10 18.905 -6.801 6.549 1.00 0.00 H new ATOM 0 HG2 GLU A 10 18.571 -4.403 6.817 1.00 0.00 H new ATOM 0 HG3 GLU A 10 20.275 -4.748 6.593 1.00 0.00 H new ATOM 154 N ASP A 11 19.188 -8.967 4.109 1.00 0.00 N ATOM 155 CA ASP A 11 19.224 -10.416 4.063 1.00 0.00 C ATOM 156 C ASP A 11 20.210 -10.873 2.996 1.00 0.00 C ATOM 157 O ASP A 11 19.825 -11.302 1.908 1.00 0.00 O ATOM 158 CB ASP A 11 17.839 -10.993 3.776 1.00 0.00 C ATOM 159 CG ASP A 11 17.800 -12.500 3.949 1.00 0.00 C ATOM 160 OD1 ASP A 11 17.630 -12.967 5.091 1.00 0.00 O ATOM 161 OD2 ASP A 11 17.944 -13.225 2.941 1.00 0.00 O ATOM 0 H ASP A 11 18.460 -8.544 3.533 1.00 0.00 H new ATOM 0 HA ASP A 11 19.547 -10.782 5.038 1.00 0.00 H new ATOM 0 HB2 ASP A 11 17.110 -10.533 4.443 1.00 0.00 H new ATOM 0 HB3 ASP A 11 17.545 -10.738 2.758 1.00 0.00 H new ATOM 166 N ALA A 12 21.486 -10.727 3.298 1.00 0.00 N ATOM 167 CA ALA A 12 22.538 -11.197 2.412 1.00 0.00 C ATOM 168 C ALA A 12 23.425 -12.190 3.143 1.00 0.00 C ATOM 169 O ALA A 12 24.485 -12.567 2.649 1.00 0.00 O ATOM 170 CB ALA A 12 23.359 -10.025 1.899 1.00 0.00 C ATOM 0 H ALA A 12 21.822 -10.285 4.154 1.00 0.00 H new ATOM 0 HA ALA A 12 22.084 -11.697 1.557 1.00 0.00 H new ATOM 0 HB1 ALA A 12 24.143 -10.392 1.237 1.00 0.00 H new ATOM 0 HB2 ALA A 12 22.712 -9.340 1.351 1.00 0.00 H new ATOM 0 HB3 ALA A 12 23.811 -9.501 2.741 1.00 0.00 H new ATOM 176 N SER A 13 22.963 -12.610 4.323 1.00 0.00 N ATOM 177 CA SER A 13 23.726 -13.492 5.207 1.00 0.00 C ATOM 178 C SER A 13 24.952 -12.764 5.773 1.00 0.00 C ATOM 179 O SER A 13 25.543 -11.914 5.108 1.00 0.00 O ATOM 180 CB SER A 13 24.134 -14.774 4.472 1.00 0.00 C ATOM 181 OG SER A 13 23.033 -15.329 3.770 1.00 0.00 O ATOM 0 H SER A 13 22.049 -12.348 4.692 1.00 0.00 H new ATOM 0 HA SER A 13 23.088 -13.775 6.045 1.00 0.00 H new ATOM 0 HB2 SER A 13 24.942 -14.556 3.774 1.00 0.00 H new ATOM 0 HB3 SER A 13 24.518 -15.501 5.187 1.00 0.00 H new ATOM 0 HG SER A 13 23.318 -16.145 3.308 1.00 0.00 H new ATOM 187 N PRO A 14 25.347 -13.087 7.017 1.00 0.00 N ATOM 188 CA PRO A 14 26.450 -12.412 7.723 1.00 0.00 C ATOM 189 C PRO A 14 27.739 -12.316 6.903 1.00 0.00 C ATOM 190 O PRO A 14 28.489 -11.354 7.037 1.00 0.00 O ATOM 191 CB PRO A 14 26.673 -13.276 8.974 1.00 0.00 C ATOM 192 CG PRO A 14 25.885 -14.521 8.749 1.00 0.00 C ATOM 193 CD PRO A 14 24.747 -14.132 7.852 1.00 0.00 C ATOM 0 HA PRO A 14 26.192 -11.376 7.940 1.00 0.00 H new ATOM 0 HB2 PRO A 14 27.731 -13.501 9.111 1.00 0.00 H new ATOM 0 HB3 PRO A 14 26.338 -12.758 9.873 1.00 0.00 H new ATOM 0 HG2 PRO A 14 26.499 -15.294 8.287 1.00 0.00 H new ATOM 0 HG3 PRO A 14 25.518 -14.927 9.692 1.00 0.00 H new ATOM 0 HD2 PRO A 14 24.393 -14.974 7.257 1.00 0.00 H new ATOM 0 HD3 PRO A 14 23.893 -13.760 8.418 1.00 0.00 H new ATOM 201 N GLU A 15 27.994 -13.307 6.056 1.00 0.00 N ATOM 202 CA GLU A 15 29.192 -13.317 5.224 1.00 0.00 C ATOM 203 C GLU A 15 29.179 -12.175 4.202 1.00 0.00 C ATOM 204 O GLU A 15 30.105 -11.368 4.141 1.00 0.00 O ATOM 205 CB GLU A 15 29.309 -14.654 4.501 1.00 0.00 C ATOM 206 CG GLU A 15 30.440 -15.524 5.011 1.00 0.00 C ATOM 207 CD GLU A 15 31.726 -15.293 4.249 1.00 0.00 C ATOM 208 OE1 GLU A 15 31.879 -15.864 3.148 1.00 0.00 O ATOM 209 OE2 GLU A 15 32.591 -14.551 4.750 1.00 0.00 O ATOM 0 H GLU A 15 27.386 -14.116 5.927 1.00 0.00 H new ATOM 0 HA GLU A 15 30.053 -13.174 5.877 1.00 0.00 H new ATOM 0 HB2 GLU A 15 28.369 -15.197 4.605 1.00 0.00 H new ATOM 0 HB3 GLU A 15 29.455 -14.470 3.437 1.00 0.00 H new ATOM 0 HG2 GLU A 15 30.605 -15.320 6.069 1.00 0.00 H new ATOM 0 HG3 GLU A 15 30.155 -16.573 4.930 1.00 0.00 H new ATOM 216 N GLU A 16 28.107 -12.099 3.427 1.00 0.00 N ATOM 217 CA GLU A 16 28.015 -11.144 2.332 1.00 0.00 C ATOM 218 C GLU A 16 27.574 -9.785 2.842 1.00 0.00 C ATOM 219 O GLU A 16 27.924 -8.751 2.269 1.00 0.00 O ATOM 220 CB GLU A 16 27.049 -11.654 1.263 1.00 0.00 C ATOM 221 CG GLU A 16 27.560 -11.491 -0.158 1.00 0.00 C ATOM 222 CD GLU A 16 29.004 -11.926 -0.331 1.00 0.00 C ATOM 223 OE1 GLU A 16 29.481 -12.778 0.454 1.00 0.00 O ATOM 224 OE2 GLU A 16 29.664 -11.424 -1.267 1.00 0.00 O ATOM 0 H GLU A 16 27.284 -12.691 3.537 1.00 0.00 H new ATOM 0 HA GLU A 16 29.003 -11.036 1.885 1.00 0.00 H new ATOM 0 HB2 GLU A 16 26.844 -12.709 1.446 1.00 0.00 H new ATOM 0 HB3 GLU A 16 26.102 -11.124 1.361 1.00 0.00 H new ATOM 0 HG2 GLU A 16 26.930 -12.071 -0.832 1.00 0.00 H new ATOM 0 HG3 GLU A 16 27.465 -10.446 -0.453 1.00 0.00 H new ATOM 231 N LEU A 17 26.802 -9.790 3.925 1.00 0.00 N ATOM 232 CA LEU A 17 26.441 -8.555 4.593 1.00 0.00 C ATOM 233 C LEU A 17 27.711 -7.873 5.071 1.00 0.00 C ATOM 234 O LEU A 17 27.924 -6.706 4.796 1.00 0.00 O ATOM 235 CB LEU A 17 25.498 -8.812 5.775 1.00 0.00 C ATOM 236 CG LEU A 17 25.141 -7.573 6.597 1.00 0.00 C ATOM 237 CD1 LEU A 17 23.716 -7.135 6.313 1.00 0.00 C ATOM 238 CD2 LEU A 17 25.328 -7.849 8.080 1.00 0.00 C ATOM 0 H LEU A 17 26.419 -10.633 4.353 1.00 0.00 H new ATOM 0 HA LEU A 17 25.911 -7.913 3.890 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.577 -9.256 5.396 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.959 -9.547 6.435 1.00 0.00 H new ATOM 0 HG LEU A 17 25.811 -6.764 6.308 1.00 0.00 H new ATOM 0 HD11 LEU A 17 23.481 -6.252 6.908 1.00 0.00 H new ATOM 0 HD12 LEU A 17 23.613 -6.898 5.254 1.00 0.00 H new ATOM 0 HD13 LEU A 17 23.029 -7.940 6.573 1.00 0.00 H new ATOM 0 HD21 LEU A 17 25.070 -6.957 8.651 1.00 0.00 H new ATOM 0 HD22 LEU A 17 24.681 -8.673 8.381 1.00 0.00 H new ATOM 0 HD23 LEU A 17 26.367 -8.115 8.272 1.00 0.00 H new ATOM 250 N ASN A 18 28.570 -8.637 5.746 1.00 0.00 N ATOM 251 CA ASN A 18 29.852 -8.125 6.223 1.00 0.00 C ATOM 252 C ASN A 18 30.712 -7.667 5.049 1.00 0.00 C ATOM 253 O ASN A 18 31.388 -6.637 5.126 1.00 0.00 O ATOM 254 CB ASN A 18 30.592 -9.201 7.027 1.00 0.00 C ATOM 255 CG ASN A 18 31.985 -8.772 7.455 1.00 0.00 C ATOM 256 OD1 ASN A 18 32.168 -7.705 8.038 1.00 0.00 O ATOM 257 ND2 ASN A 18 32.974 -9.609 7.179 1.00 0.00 N ATOM 0 H ASN A 18 28.399 -9.616 5.975 1.00 0.00 H new ATOM 0 HA ASN A 18 29.661 -7.271 6.873 1.00 0.00 H new ATOM 0 HB2 ASN A 18 30.007 -9.451 7.912 1.00 0.00 H new ATOM 0 HB3 ASN A 18 30.666 -10.108 6.427 1.00 0.00 H new ATOM 0 HD21 ASN A 18 33.929 -9.378 7.452 1.00 0.00 H new ATOM 0 HD22 ASN A 18 32.780 -10.485 6.693 1.00 0.00 H new ATOM 264 N ARG A 19 30.667 -8.429 3.954 1.00 0.00 N ATOM 265 CA ARG A 19 31.437 -8.088 2.761 1.00 0.00 C ATOM 266 C ARG A 19 31.040 -6.710 2.228 1.00 0.00 C ATOM 267 O ARG A 19 31.853 -5.778 2.207 1.00 0.00 O ATOM 268 CB ARG A 19 31.248 -9.152 1.679 1.00 0.00 C ATOM 269 CG ARG A 19 32.249 -10.288 1.781 1.00 0.00 C ATOM 270 CD ARG A 19 32.351 -11.073 0.485 1.00 0.00 C ATOM 271 NE ARG A 19 33.373 -12.110 0.568 1.00 0.00 N ATOM 272 CZ ARG A 19 33.169 -13.318 1.087 1.00 0.00 C ATOM 273 NH1 ARG A 19 31.936 -13.718 1.390 1.00 0.00 N ATOM 274 NH2 ARG A 19 34.197 -14.146 1.247 1.00 0.00 N ATOM 0 H ARG A 19 30.110 -9.279 3.871 1.00 0.00 H new ATOM 0 HA ARG A 19 32.491 -8.055 3.038 1.00 0.00 H new ATOM 0 HB2 ARG A 19 30.239 -9.558 1.749 1.00 0.00 H new ATOM 0 HB3 ARG A 19 31.337 -8.684 0.698 1.00 0.00 H new ATOM 0 HG2 ARG A 19 33.229 -9.886 2.040 1.00 0.00 H new ATOM 0 HG3 ARG A 19 31.956 -10.958 2.589 1.00 0.00 H new ATOM 0 HD2 ARG A 19 31.387 -11.528 0.257 1.00 0.00 H new ATOM 0 HD3 ARG A 19 32.585 -10.394 -0.335 1.00 0.00 H new ATOM 0 HE ARG A 19 34.302 -11.896 0.206 1.00 0.00 H new ATOM 0 HH11 ARG A 19 31.143 -13.098 1.224 1.00 0.00 H new ATOM 0 HH12 ARG A 19 31.784 -14.645 1.788 1.00 0.00 H new ATOM 0 HH21 ARG A 19 35.135 -13.854 0.972 1.00 0.00 H new ATOM 0 HH22 ARG A 19 34.048 -15.074 1.644 1.00 0.00 H new ATOM 288 N TYR A 20 29.778 -6.578 1.829 1.00 0.00 N ATOM 289 CA TYR A 20 29.277 -5.324 1.277 1.00 0.00 C ATOM 290 C TYR A 20 29.358 -4.210 2.323 1.00 0.00 C ATOM 291 O TYR A 20 29.582 -3.045 1.990 1.00 0.00 O ATOM 292 CB TYR A 20 27.834 -5.514 0.758 1.00 0.00 C ATOM 293 CG TYR A 20 26.769 -4.714 1.493 1.00 0.00 C ATOM 294 CD1 TYR A 20 26.112 -5.243 2.599 1.00 0.00 C ATOM 295 CD2 TYR A 20 26.417 -3.434 1.076 1.00 0.00 C ATOM 296 CE1 TYR A 20 25.141 -4.523 3.267 1.00 0.00 C ATOM 297 CE2 TYR A 20 25.444 -2.707 1.738 1.00 0.00 C ATOM 298 CZ TYR A 20 24.810 -3.256 2.834 1.00 0.00 C ATOM 299 OH TYR A 20 23.837 -2.540 3.498 1.00 0.00 O ATOM 0 H TYR A 20 29.084 -7.324 1.878 1.00 0.00 H new ATOM 0 HA TYR A 20 29.901 -5.028 0.434 1.00 0.00 H new ATOM 0 HB2 TYR A 20 27.806 -5.242 -0.297 1.00 0.00 H new ATOM 0 HB3 TYR A 20 27.579 -6.572 0.821 1.00 0.00 H new ATOM 0 HD1 TYR A 20 26.366 -6.235 2.942 1.00 0.00 H new ATOM 0 HD2 TYR A 20 26.912 -3.000 0.220 1.00 0.00 H new ATOM 0 HE1 TYR A 20 24.643 -4.950 4.125 1.00 0.00 H new ATOM 0 HE2 TYR A 20 25.182 -1.716 1.399 1.00 0.00 H new ATOM 0 HH TYR A 20 23.723 -1.666 3.069 1.00 0.00 H new ATOM 309 N TYR A 21 29.199 -4.592 3.586 1.00 0.00 N ATOM 310 CA TYR A 21 29.233 -3.659 4.704 1.00 0.00 C ATOM 311 C TYR A 21 30.542 -2.895 4.763 1.00 0.00 C ATOM 312 O TYR A 21 30.565 -1.669 4.658 1.00 0.00 O ATOM 313 CB TYR A 21 29.054 -4.412 6.016 1.00 0.00 C ATOM 314 CG TYR A 21 28.173 -3.703 7.004 1.00 0.00 C ATOM 315 CD1 TYR A 21 28.694 -2.730 7.841 1.00 0.00 C ATOM 316 CD2 TYR A 21 26.825 -4.004 7.097 1.00 0.00 C ATOM 317 CE1 TYR A 21 27.895 -2.075 8.747 1.00 0.00 C ATOM 318 CE2 TYR A 21 26.013 -3.355 7.999 1.00 0.00 C ATOM 319 CZ TYR A 21 26.551 -2.389 8.823 1.00 0.00 C ATOM 320 OH TYR A 21 25.739 -1.741 9.722 1.00 0.00 O ATOM 0 H TYR A 21 29.042 -5.561 3.863 1.00 0.00 H new ATOM 0 HA TYR A 21 28.420 -2.948 4.555 1.00 0.00 H new ATOM 0 HB2 TYR A 21 28.632 -5.395 5.806 1.00 0.00 H new ATOM 0 HB3 TYR A 21 30.033 -4.575 6.467 1.00 0.00 H new ATOM 0 HD1 TYR A 21 29.744 -2.483 7.781 1.00 0.00 H new ATOM 0 HD2 TYR A 21 26.404 -4.760 6.451 1.00 0.00 H new ATOM 0 HE1 TYR A 21 28.314 -1.320 9.395 1.00 0.00 H new ATOM 0 HE2 TYR A 21 24.963 -3.600 8.061 1.00 0.00 H new ATOM 0 HH TYR A 21 24.824 -2.083 9.642 1.00 0.00 H new ATOM 330 N ALA A 22 31.630 -3.624 4.937 1.00 0.00 N ATOM 331 CA ALA A 22 32.925 -3.010 5.154 1.00 0.00 C ATOM 332 C ALA A 22 33.484 -2.416 3.863 1.00 0.00 C ATOM 333 O ALA A 22 34.283 -1.478 3.904 1.00 0.00 O ATOM 334 CB ALA A 22 33.871 -4.016 5.777 1.00 0.00 C ATOM 0 H ALA A 22 31.641 -4.644 4.932 1.00 0.00 H new ATOM 0 HA ALA A 22 32.809 -2.178 5.849 1.00 0.00 H new ATOM 0 HB1 ALA A 22 34.843 -3.550 5.938 1.00 0.00 H new ATOM 0 HB2 ALA A 22 33.467 -4.352 6.732 1.00 0.00 H new ATOM 0 HB3 ALA A 22 33.984 -4.870 5.110 1.00 0.00 H new ATOM 340 N SER A 23 33.045 -2.934 2.718 1.00 0.00 N ATOM 341 CA SER A 23 33.398 -2.324 1.439 1.00 0.00 C ATOM 342 C SER A 23 32.746 -0.943 1.328 1.00 0.00 C ATOM 343 O SER A 23 33.341 0.005 0.807 1.00 0.00 O ATOM 344 CB SER A 23 32.963 -3.221 0.276 1.00 0.00 C ATOM 345 OG SER A 23 33.383 -4.560 0.481 1.00 0.00 O ATOM 0 H SER A 23 32.453 -3.762 2.649 1.00 0.00 H new ATOM 0 HA SER A 23 34.481 -2.209 1.389 1.00 0.00 H new ATOM 0 HB2 SER A 23 31.878 -3.188 0.173 1.00 0.00 H new ATOM 0 HB3 SER A 23 33.383 -2.843 -0.656 1.00 0.00 H new ATOM 0 HG SER A 23 32.679 -5.055 0.950 1.00 0.00 H new ATOM 351 N LEU A 24 31.534 -0.837 1.859 1.00 0.00 N ATOM 352 CA LEU A 24 30.799 0.411 1.901 1.00 0.00 C ATOM 353 C LEU A 24 31.360 1.290 3.004 1.00 0.00 C ATOM 354 O LEU A 24 31.252 2.501 2.951 1.00 0.00 O ATOM 355 CB LEU A 24 29.313 0.134 2.154 1.00 0.00 C ATOM 356 CG LEU A 24 28.404 1.366 2.201 1.00 0.00 C ATOM 357 CD1 LEU A 24 27.325 1.273 1.135 1.00 0.00 C ATOM 358 CD2 LEU A 24 27.778 1.514 3.581 1.00 0.00 C ATOM 0 H LEU A 24 31.034 -1.623 2.274 1.00 0.00 H new ATOM 0 HA LEU A 24 30.902 0.924 0.945 1.00 0.00 H new ATOM 0 HB2 LEU A 24 28.949 -0.533 1.373 1.00 0.00 H new ATOM 0 HB3 LEU A 24 29.218 -0.400 3.099 1.00 0.00 H new ATOM 0 HG LEU A 24 29.011 2.249 2.001 1.00 0.00 H new ATOM 0 HD11 LEU A 24 26.689 2.157 1.183 1.00 0.00 H new ATOM 0 HD12 LEU A 24 27.790 1.214 0.151 1.00 0.00 H new ATOM 0 HD13 LEU A 24 26.721 0.382 1.305 1.00 0.00 H new ATOM 0 HD21 LEU A 24 27.135 2.394 3.597 1.00 0.00 H new ATOM 0 HD22 LEU A 24 27.185 0.628 3.809 1.00 0.00 H new ATOM 0 HD23 LEU A 24 28.565 1.626 4.327 1.00 0.00 H new ATOM 370 N ARG A 25 31.961 0.662 4.005 1.00 0.00 N ATOM 371 CA ARG A 25 32.577 1.385 5.103 1.00 0.00 C ATOM 372 C ARG A 25 33.777 2.178 4.606 1.00 0.00 C ATOM 373 O ARG A 25 33.910 3.365 4.898 1.00 0.00 O ATOM 374 CB ARG A 25 33.006 0.419 6.207 1.00 0.00 C ATOM 375 CG ARG A 25 32.695 0.917 7.605 1.00 0.00 C ATOM 376 CD ARG A 25 31.197 0.937 7.867 1.00 0.00 C ATOM 377 NE ARG A 25 30.864 1.720 9.055 1.00 0.00 N ATOM 378 CZ ARG A 25 30.108 2.818 9.048 1.00 0.00 C ATOM 379 NH1 ARG A 25 29.560 3.255 7.917 1.00 0.00 N ATOM 380 NH2 ARG A 25 29.906 3.481 10.178 1.00 0.00 N ATOM 0 H ARG A 25 32.034 -0.353 4.077 1.00 0.00 H new ATOM 0 HA ARG A 25 31.843 2.078 5.513 1.00 0.00 H new ATOM 0 HB2 ARG A 25 32.509 -0.539 6.053 1.00 0.00 H new ATOM 0 HB3 ARG A 25 34.078 0.239 6.125 1.00 0.00 H new ATOM 0 HG2 ARG A 25 33.186 0.277 8.338 1.00 0.00 H new ATOM 0 HG3 ARG A 25 33.102 1.920 7.734 1.00 0.00 H new ATOM 0 HD2 ARG A 25 30.682 1.353 7.001 1.00 0.00 H new ATOM 0 HD3 ARG A 25 30.836 -0.084 7.992 1.00 0.00 H new ATOM 0 HE ARG A 25 31.235 1.405 9.951 1.00 0.00 H new ATOM 0 HH11 ARG A 25 29.717 2.749 7.045 1.00 0.00 H new ATOM 0 HH12 ARG A 25 28.983 4.096 7.922 1.00 0.00 H new ATOM 0 HH21 ARG A 25 30.328 3.150 11.046 1.00 0.00 H new ATOM 0 HH22 ARG A 25 29.329 4.322 10.180 1.00 0.00 H new ATOM 394 N HIS A 26 34.644 1.524 3.838 1.00 0.00 N ATOM 395 CA HIS A 26 35.809 2.191 3.276 1.00 0.00 C ATOM 396 C HIS A 26 35.382 3.194 2.211 1.00 0.00 C ATOM 397 O HIS A 26 35.882 4.319 2.165 1.00 0.00 O ATOM 398 CB HIS A 26 36.779 1.171 2.675 1.00 0.00 C ATOM 399 CG HIS A 26 38.212 1.605 2.738 1.00 0.00 C ATOM 400 ND1 HIS A 26 38.882 2.172 1.674 1.00 0.00 N ATOM 401 CD2 HIS A 26 39.102 1.567 3.759 1.00 0.00 C ATOM 402 CE1 HIS A 26 40.118 2.460 2.038 1.00 0.00 C ATOM 403 NE2 HIS A 26 40.275 2.106 3.299 1.00 0.00 N ATOM 0 H HIS A 26 34.561 0.537 3.593 1.00 0.00 H new ATOM 0 HA HIS A 26 36.318 2.723 4.080 1.00 0.00 H new ATOM 0 HB2 HIS A 26 36.671 0.223 3.202 1.00 0.00 H new ATOM 0 HB3 HIS A 26 36.507 0.991 1.635 1.00 0.00 H new ATOM 0 HD2 HIS A 26 38.920 1.183 4.752 1.00 0.00 H new ATOM 0 HE1 HIS A 26 40.873 2.909 1.410 1.00 0.00 H new ATOM 0 HE2 HIS A 26 41.131 2.216 3.843 1.00 0.00 H new ATOM 412 N TYR A 27 34.437 2.787 1.372 1.00 0.00 N ATOM 413 CA TYR A 27 33.909 3.657 0.333 1.00 0.00 C ATOM 414 C TYR A 27 33.266 4.899 0.960 1.00 0.00 C ATOM 415 O TYR A 27 33.512 6.023 0.520 1.00 0.00 O ATOM 416 CB TYR A 27 32.903 2.888 -0.540 1.00 0.00 C ATOM 417 CG TYR A 27 31.775 3.730 -1.108 1.00 0.00 C ATOM 418 CD1 TYR A 27 31.982 4.578 -2.192 1.00 0.00 C ATOM 419 CD2 TYR A 27 30.498 3.666 -0.561 1.00 0.00 C ATOM 420 CE1 TYR A 27 30.951 5.339 -2.708 1.00 0.00 C ATOM 421 CE2 TYR A 27 29.463 4.423 -1.075 1.00 0.00 C ATOM 422 CZ TYR A 27 29.693 5.257 -2.147 1.00 0.00 C ATOM 423 OH TYR A 27 28.662 6.008 -2.668 1.00 0.00 O ATOM 0 H TYR A 27 34.021 1.856 1.393 1.00 0.00 H new ATOM 0 HA TYR A 27 34.727 3.988 -0.307 1.00 0.00 H new ATOM 0 HB2 TYR A 27 33.442 2.424 -1.366 1.00 0.00 H new ATOM 0 HB3 TYR A 27 32.472 2.081 0.053 1.00 0.00 H new ATOM 0 HD1 TYR A 27 32.964 4.642 -2.637 1.00 0.00 H new ATOM 0 HD2 TYR A 27 30.312 3.014 0.280 1.00 0.00 H new ATOM 0 HE1 TYR A 27 31.129 5.995 -3.547 1.00 0.00 H new ATOM 0 HE2 TYR A 27 28.477 4.361 -0.638 1.00 0.00 H new ATOM 0 HH TYR A 27 28.820 6.162 -3.623 1.00 0.00 H new ATOM 433 N LEU A 28 32.455 4.686 1.998 1.00 0.00 N ATOM 434 CA LEU A 28 31.816 5.796 2.712 1.00 0.00 C ATOM 435 C LEU A 28 32.860 6.705 3.351 1.00 0.00 C ATOM 436 O LEU A 28 32.780 7.926 3.243 1.00 0.00 O ATOM 437 CB LEU A 28 30.865 5.272 3.793 1.00 0.00 C ATOM 438 CG LEU A 28 29.390 5.645 3.615 1.00 0.00 C ATOM 439 CD1 LEU A 28 29.215 7.152 3.633 1.00 0.00 C ATOM 440 CD2 LEU A 28 28.839 5.063 2.324 1.00 0.00 C ATOM 0 H LEU A 28 32.225 3.761 2.362 1.00 0.00 H new ATOM 0 HA LEU A 28 31.245 6.371 1.983 1.00 0.00 H new ATOM 0 HB2 LEU A 28 30.945 4.185 3.826 1.00 0.00 H new ATOM 0 HB3 LEU A 28 31.202 5.646 4.760 1.00 0.00 H new ATOM 0 HG LEU A 28 28.830 5.221 4.449 1.00 0.00 H new ATOM 0 HD11 LEU A 28 28.161 7.397 3.505 1.00 0.00 H new ATOM 0 HD12 LEU A 28 29.567 7.548 4.586 1.00 0.00 H new ATOM 0 HD13 LEU A 28 29.792 7.595 2.821 1.00 0.00 H new ATOM 0 HD21 LEU A 28 27.790 5.340 2.218 1.00 0.00 H new ATOM 0 HD22 LEU A 28 29.405 5.454 1.478 1.00 0.00 H new ATOM 0 HD23 LEU A 28 28.926 3.977 2.348 1.00 0.00 H new ATOM 452 N ASN A 29 33.844 6.101 4.003 1.00 0.00 N ATOM 453 CA ASN A 29 34.896 6.851 4.688 1.00 0.00 C ATOM 454 C ASN A 29 35.679 7.719 3.704 1.00 0.00 C ATOM 455 O ASN A 29 36.172 8.789 4.060 1.00 0.00 O ATOM 456 CB ASN A 29 35.843 5.887 5.411 1.00 0.00 C ATOM 457 CG ASN A 29 36.714 6.574 6.447 1.00 0.00 C ATOM 458 OD1 ASN A 29 37.791 7.079 6.130 1.00 0.00 O ATOM 459 ND2 ASN A 29 36.264 6.582 7.693 1.00 0.00 N ATOM 0 H ASN A 29 33.939 5.088 4.074 1.00 0.00 H new ATOM 0 HA ASN A 29 34.426 7.507 5.421 1.00 0.00 H new ATOM 0 HB2 ASN A 29 35.257 5.107 5.897 1.00 0.00 H new ATOM 0 HB3 ASN A 29 36.481 5.395 4.677 1.00 0.00 H new ATOM 0 HD21 ASN A 29 36.816 7.018 8.432 1.00 0.00 H new ATOM 0 HD22 ASN A 29 35.366 6.152 7.914 1.00 0.00 H new ATOM 466 N LEU A 30 35.783 7.257 2.463 1.00 0.00 N ATOM 467 CA LEU A 30 36.503 7.992 1.433 1.00 0.00 C ATOM 468 C LEU A 30 35.689 9.176 0.912 1.00 0.00 C ATOM 469 O LEU A 30 36.220 10.274 0.746 1.00 0.00 O ATOM 470 CB LEU A 30 36.879 7.062 0.273 1.00 0.00 C ATOM 471 CG LEU A 30 38.316 6.527 0.292 1.00 0.00 C ATOM 472 CD1 LEU A 30 38.791 6.236 -1.121 1.00 0.00 C ATOM 473 CD2 LEU A 30 39.257 7.515 0.969 1.00 0.00 C ATOM 0 H LEU A 30 35.377 6.376 2.147 1.00 0.00 H new ATOM 0 HA LEU A 30 37.413 8.384 1.887 1.00 0.00 H new ATOM 0 HB2 LEU A 30 36.194 6.214 0.274 1.00 0.00 H new ATOM 0 HB3 LEU A 30 36.722 7.597 -0.664 1.00 0.00 H new ATOM 0 HG LEU A 30 38.324 5.600 0.865 1.00 0.00 H new ATOM 0 HD11 LEU A 30 39.813 5.857 -1.091 1.00 0.00 H new ATOM 0 HD12 LEU A 30 38.141 5.490 -1.577 1.00 0.00 H new ATOM 0 HD13 LEU A 30 38.761 7.152 -1.711 1.00 0.00 H new ATOM 0 HD21 LEU A 30 40.270 7.111 0.969 1.00 0.00 H new ATOM 0 HD22 LEU A 30 39.243 8.460 0.427 1.00 0.00 H new ATOM 0 HD23 LEU A 30 38.932 7.681 1.996 1.00 0.00 H new ATOM 485 N VAL A 31 34.402 8.962 0.652 1.00 0.00 N ATOM 486 CA VAL A 31 33.557 10.016 0.089 1.00 0.00 C ATOM 487 C VAL A 31 33.183 11.055 1.141 1.00 0.00 C ATOM 488 O VAL A 31 33.013 12.231 0.823 1.00 0.00 O ATOM 489 CB VAL A 31 32.275 9.456 -0.575 1.00 0.00 C ATOM 490 CG1 VAL A 31 32.633 8.621 -1.794 1.00 0.00 C ATOM 491 CG2 VAL A 31 31.448 8.646 0.409 1.00 0.00 C ATOM 0 H VAL A 31 33.923 8.077 0.820 1.00 0.00 H new ATOM 0 HA VAL A 31 34.153 10.497 -0.687 1.00 0.00 H new ATOM 0 HB VAL A 31 31.666 10.301 -0.897 1.00 0.00 H new ATOM 0 HG11 VAL A 31 31.722 8.234 -2.250 1.00 0.00 H new ATOM 0 HG12 VAL A 31 33.165 9.240 -2.516 1.00 0.00 H new ATOM 0 HG13 VAL A 31 33.269 7.789 -1.491 1.00 0.00 H new ATOM 0 HG21 VAL A 31 30.556 8.268 -0.090 1.00 0.00 H new ATOM 0 HG22 VAL A 31 32.040 7.808 0.778 1.00 0.00 H new ATOM 0 HG23 VAL A 31 31.155 9.280 1.246 1.00 0.00 H new ATOM 501 N THR A 32 33.087 10.635 2.398 1.00 0.00 N ATOM 502 CA THR A 32 32.777 11.561 3.481 1.00 0.00 C ATOM 503 C THR A 32 34.049 12.259 3.968 1.00 0.00 C ATOM 504 O THR A 32 34.215 12.542 5.157 1.00 0.00 O ATOM 505 CB THR A 32 32.075 10.852 4.661 1.00 0.00 C ATOM 506 OG1 THR A 32 31.219 9.814 4.167 1.00 0.00 O ATOM 507 CG2 THR A 32 31.245 11.834 5.477 1.00 0.00 C ATOM 0 H THR A 32 33.218 9.667 2.691 1.00 0.00 H new ATOM 0 HA THR A 32 32.088 12.307 3.084 1.00 0.00 H new ATOM 0 HB THR A 32 32.846 10.427 5.303 1.00 0.00 H new ATOM 0 HG1 THR A 32 31.735 8.987 4.062 1.00 0.00 H new ATOM 0 HG21 THR A 32 30.763 11.307 6.300 1.00 0.00 H new ATOM 0 HG22 THR A 32 31.893 12.614 5.876 1.00 0.00 H new ATOM 0 HG23 THR A 32 30.484 12.285 4.840 1.00 0.00 H new ATOM 515 N ARG A 33 34.950 12.529 3.028 1.00 0.00 N ATOM 516 CA ARG A 33 36.170 13.265 3.316 1.00 0.00 C ATOM 517 C ARG A 33 35.900 14.763 3.256 1.00 0.00 C ATOM 518 O ARG A 33 36.777 15.575 3.557 1.00 0.00 O ATOM 519 CB ARG A 33 37.262 12.893 2.316 1.00 0.00 C ATOM 520 CG ARG A 33 38.494 12.283 2.961 1.00 0.00 C ATOM 521 CD ARG A 33 39.182 13.269 3.889 1.00 0.00 C ATOM 522 NE ARG A 33 40.285 12.652 4.621 1.00 0.00 N ATOM 523 CZ ARG A 33 41.322 13.328 5.114 1.00 0.00 C ATOM 524 NH1 ARG A 33 41.400 14.644 4.944 1.00 0.00 N ATOM 525 NH2 ARG A 33 42.281 12.687 5.774 1.00 0.00 N ATOM 0 H ARG A 33 34.854 12.245 2.053 1.00 0.00 H new ATOM 0 HA ARG A 33 36.508 13.003 4.318 1.00 0.00 H new ATOM 0 HB2 ARG A 33 36.855 12.188 1.591 1.00 0.00 H new ATOM 0 HB3 ARG A 33 37.556 13.785 1.763 1.00 0.00 H new ATOM 0 HG2 ARG A 33 38.210 11.392 3.521 1.00 0.00 H new ATOM 0 HG3 ARG A 33 39.191 11.963 2.186 1.00 0.00 H new ATOM 0 HD2 ARG A 33 39.558 14.111 3.309 1.00 0.00 H new ATOM 0 HD3 ARG A 33 38.456 13.669 4.597 1.00 0.00 H new ATOM 0 HE ARG A 33 40.260 11.642 4.763 1.00 0.00 H new ATOM 0 HH11 ARG A 33 40.666 15.137 4.436 1.00 0.00 H new ATOM 0 HH12 ARG A 33 42.194 15.161 5.322 1.00 0.00 H new ATOM 0 HH21 ARG A 33 42.224 11.677 5.903 1.00 0.00 H new ATOM 0 HH22 ARG A 33 43.075 13.205 6.151 1.00 0.00 H new ATOM 539 N GLN A 34 34.678 15.109 2.841 1.00 0.00 N ATOM 540 CA GLN A 34 34.238 16.501 2.758 1.00 0.00 C ATOM 541 C GLN A 34 35.170 17.315 1.867 1.00 0.00 C ATOM 542 O GLN A 34 35.782 18.291 2.305 1.00 0.00 O ATOM 543 CB GLN A 34 34.151 17.121 4.155 1.00 0.00 C ATOM 544 CG GLN A 34 32.746 17.127 4.743 1.00 0.00 C ATOM 545 CD GLN A 34 31.658 17.234 3.689 1.00 0.00 C ATOM 546 OE1 GLN A 34 31.152 16.225 3.200 1.00 0.00 O ATOM 547 NE2 GLN A 34 31.297 18.455 3.327 1.00 0.00 N ATOM 0 H GLN A 34 33.970 14.433 2.554 1.00 0.00 H new ATOM 0 HA GLN A 34 33.244 16.516 2.311 1.00 0.00 H new ATOM 0 HB2 GLN A 34 34.813 16.573 4.826 1.00 0.00 H new ATOM 0 HB3 GLN A 34 34.520 18.146 4.110 1.00 0.00 H new ATOM 0 HG2 GLN A 34 32.596 16.214 5.319 1.00 0.00 H new ATOM 0 HG3 GLN A 34 32.653 17.962 5.438 1.00 0.00 H new ATOM 0 HE21 GLN A 34 31.741 19.267 3.757 1.00 0.00 H new ATOM 0 HE22 GLN A 34 30.575 18.584 2.618 1.00 0.00 H new ATOM 556 N ARG A 35 35.280 16.896 0.620 1.00 0.00 N ATOM 557 CA ARG A 35 36.118 17.584 -0.340 1.00 0.00 C ATOM 558 C ARG A 35 35.257 18.299 -1.375 1.00 0.00 C ATOM 559 O ARG A 35 34.204 17.797 -1.779 1.00 0.00 O ATOM 560 CB ARG A 35 37.083 16.602 -1.016 1.00 0.00 C ATOM 561 CG ARG A 35 36.398 15.510 -1.813 1.00 0.00 C ATOM 562 CD ARG A 35 36.953 15.430 -3.223 1.00 0.00 C ATOM 563 NE ARG A 35 36.068 16.064 -4.195 1.00 0.00 N ATOM 564 CZ ARG A 35 36.426 17.083 -4.978 1.00 0.00 C ATOM 565 NH1 ARG A 35 37.624 17.641 -4.845 1.00 0.00 N ATOM 566 NH2 ARG A 35 35.575 17.560 -5.878 1.00 0.00 N ATOM 0 H ARG A 35 34.796 16.078 0.249 1.00 0.00 H new ATOM 0 HA ARG A 35 36.712 18.330 0.188 1.00 0.00 H new ATOM 0 HB2 ARG A 35 37.746 17.159 -1.678 1.00 0.00 H new ATOM 0 HB3 ARG A 35 37.709 16.141 -0.252 1.00 0.00 H new ATOM 0 HG2 ARG A 35 36.532 14.552 -1.312 1.00 0.00 H new ATOM 0 HG3 ARG A 35 35.326 15.702 -1.852 1.00 0.00 H new ATOM 0 HD2 ARG A 35 37.931 15.910 -3.256 1.00 0.00 H new ATOM 0 HD3 ARG A 35 37.102 14.385 -3.495 1.00 0.00 H new ATOM 0 HE ARG A 35 35.117 15.706 -4.281 1.00 0.00 H new ATOM 0 HH11 ARG A 35 38.275 17.291 -4.142 1.00 0.00 H new ATOM 0 HH12 ARG A 35 37.893 18.420 -5.446 1.00 0.00 H new ATOM 0 HH21 ARG A 35 34.647 17.147 -5.971 1.00 0.00 H new ATOM 0 HH22 ARG A 35 35.849 18.339 -6.476 1.00 0.00 H new ATOM 580 N TYR A 36 35.701 19.471 -1.790 1.00 0.00 N ATOM 581 CA TYR A 36 34.937 20.296 -2.716 1.00 0.00 C ATOM 582 C TYR A 36 35.742 20.580 -3.977 1.00 0.00 C ATOM 583 O TYR A 36 35.183 20.458 -5.086 1.00 0.00 O ATOM 584 CB TYR A 36 34.523 21.613 -2.048 1.00 0.00 C ATOM 585 CG TYR A 36 34.136 21.470 -0.588 1.00 0.00 C ATOM 586 CD1 TYR A 36 32.924 20.894 -0.219 1.00 0.00 C ATOM 587 CD2 TYR A 36 34.983 21.913 0.418 1.00 0.00 C ATOM 588 CE1 TYR A 36 32.571 20.765 1.113 1.00 0.00 C ATOM 589 CE2 TYR A 36 34.639 21.788 1.750 1.00 0.00 C ATOM 590 CZ TYR A 36 33.432 21.214 2.093 1.00 0.00 C ATOM 591 OH TYR A 36 33.088 21.087 3.423 1.00 0.00 O ATOM 0 H TYR A 36 36.591 19.877 -1.501 1.00 0.00 H new ATOM 0 HA TYR A 36 34.038 19.746 -2.995 1.00 0.00 H new ATOM 0 HB2 TYR A 36 35.346 22.323 -2.127 1.00 0.00 H new ATOM 0 HB3 TYR A 36 33.682 22.038 -2.596 1.00 0.00 H new ATOM 0 HD1 TYR A 36 32.248 20.542 -0.984 1.00 0.00 H new ATOM 0 HD2 TYR A 36 35.928 22.364 0.155 1.00 0.00 H new ATOM 0 HE1 TYR A 36 31.627 20.315 1.384 1.00 0.00 H new ATOM 0 HE2 TYR A 36 35.312 22.138 2.519 1.00 0.00 H new ATOM 0 HH TYR A 36 33.805 21.452 3.983 1.00 0.00 H new HETATM 601 N NH2 A 37 37.009 20.944 -3.838 1.00 0.00 N TER 604 NH2 A 37