USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=9 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 Single : A 1 TYR N :NH3+ -121:sc= 0.596 (180deg=-1.01) 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 4:sc= 0.34 USER MOD Single : A 18 ASN : amide:sc= 1.19 K(o=1.2,f=-0.17) USER MOD Single : A 20 TYR OH : rot -165:sc= 0.163 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 74:sc= 1.26 USER MOD Single : A 26 HIS : no HD1:sc= -0.0105 X(o=-0.011,f=-0.00081) USER MOD Single : A 27 TYR OH : rot 15:sc= -0.747 USER MOD Single : A 29 ASN : amide:sc= -0.284 K(o=-0.28,f=-2.1!) USER MOD Single : A 32 THR OG1 : rot 88:sc= 1.26 USER MOD Single : A 34 GLN : amide:sc= 0.828 K(o=0.83,f=-0.36) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 25.277 1.238 -8.789 1.00 0.00 N ATOM 2 CA TYR A 1 26.343 0.275 -9.137 1.00 0.00 C ATOM 3 C TYR A 1 27.674 0.994 -9.345 1.00 0.00 C ATOM 4 O TYR A 1 28.082 1.243 -10.481 1.00 0.00 O ATOM 5 CB TYR A 1 25.964 -0.497 -10.404 1.00 0.00 C ATOM 6 CG TYR A 1 25.932 -1.999 -10.218 1.00 0.00 C ATOM 7 CD1 TYR A 1 24.975 -2.603 -9.410 1.00 0.00 C ATOM 8 CD2 TYR A 1 26.857 -2.816 -10.859 1.00 0.00 C ATOM 9 CE1 TYR A 1 24.938 -3.977 -9.250 1.00 0.00 C ATOM 10 CE2 TYR A 1 26.828 -4.190 -10.700 1.00 0.00 C ATOM 11 CZ TYR A 1 25.868 -4.767 -9.896 1.00 0.00 C ATOM 12 OH TYR A 1 25.830 -6.138 -9.743 1.00 0.00 O ATOM 0 H1 TYR A 1 24.873 0.989 -7.863 1.00 0.00 H new ATOM 0 H2 TYR A 1 25.676 2.197 -8.746 1.00 0.00 H new ATOM 0 H3 TYR A 1 24.530 1.206 -9.512 1.00 0.00 H new ATOM 0 HA TYR A 1 26.453 -0.427 -8.310 1.00 0.00 H new ATOM 0 HB2 TYR A 1 24.984 -0.161 -10.743 1.00 0.00 H new ATOM 0 HB3 TYR A 1 26.675 -0.253 -11.193 1.00 0.00 H new ATOM 0 HD1 TYR A 1 24.248 -1.989 -8.899 1.00 0.00 H new ATOM 0 HD2 TYR A 1 27.611 -2.370 -11.491 1.00 0.00 H new ATOM 0 HE1 TYR A 1 24.185 -4.430 -8.622 1.00 0.00 H new ATOM 0 HE2 TYR A 1 27.555 -4.809 -11.204 1.00 0.00 H new ATOM 0 HH TYR A 1 26.552 -6.546 -10.265 1.00 0.00 H new ATOM 24 N PRO A 2 28.355 1.366 -8.250 1.00 0.00 N ATOM 25 CA PRO A 2 29.680 1.971 -8.304 1.00 0.00 C ATOM 26 C PRO A 2 30.774 0.905 -8.363 1.00 0.00 C ATOM 27 O PRO A 2 30.531 -0.209 -8.831 1.00 0.00 O ATOM 28 CB PRO A 2 29.764 2.767 -6.990 1.00 0.00 C ATOM 29 CG PRO A 2 28.513 2.454 -6.221 1.00 0.00 C ATOM 30 CD PRO A 2 27.898 1.243 -6.868 1.00 0.00 C ATOM 0 HA PRO A 2 29.824 2.589 -9.190 1.00 0.00 H new ATOM 0 HB2 PRO A 2 30.650 2.484 -6.421 1.00 0.00 H new ATOM 0 HB3 PRO A 2 29.840 3.836 -7.188 1.00 0.00 H new ATOM 0 HG2 PRO A 2 28.742 2.259 -5.173 1.00 0.00 H new ATOM 0 HG3 PRO A 2 27.823 3.298 -6.245 1.00 0.00 H new ATOM 0 HD2 PRO A 2 28.241 0.317 -6.407 1.00 0.00 H new ATOM 0 HD3 PRO A 2 26.810 1.251 -6.797 1.00 0.00 H new ATOM 38 N ILE A 3 31.971 1.231 -7.884 1.00 0.00 N ATOM 39 CA ILE A 3 33.054 0.258 -7.857 1.00 0.00 C ATOM 40 C ILE A 3 32.857 -0.718 -6.698 1.00 0.00 C ATOM 41 O ILE A 3 33.425 -1.812 -6.681 1.00 0.00 O ATOM 42 CB ILE A 3 34.442 0.936 -7.755 1.00 0.00 C ATOM 43 CG1 ILE A 3 35.547 -0.065 -8.094 1.00 0.00 C ATOM 44 CG2 ILE A 3 34.669 1.516 -6.365 1.00 0.00 C ATOM 45 CD1 ILE A 3 35.719 -0.317 -9.578 1.00 0.00 C ATOM 0 H ILE A 3 32.212 2.150 -7.514 1.00 0.00 H new ATOM 0 HA ILE A 3 33.026 -0.289 -8.800 1.00 0.00 H new ATOM 0 HB ILE A 3 34.471 1.755 -8.474 1.00 0.00 H new ATOM 0 HG12 ILE A 3 36.490 0.299 -7.686 1.00 0.00 H new ATOM 0 HG13 ILE A 3 35.330 -1.011 -7.598 1.00 0.00 H new ATOM 0 HG21 ILE A 3 35.652 1.986 -6.323 1.00 0.00 H new ATOM 0 HG22 ILE A 3 33.902 2.260 -6.151 1.00 0.00 H new ATOM 0 HG23 ILE A 3 34.616 0.718 -5.625 1.00 0.00 H new ATOM 0 HD11 ILE A 3 36.522 -1.038 -9.734 1.00 0.00 H new ATOM 0 HD12 ILE A 3 34.791 -0.713 -9.990 1.00 0.00 H new ATOM 0 HD13 ILE A 3 35.969 0.618 -10.079 1.00 0.00 H new ATOM 57 N LYS A 4 32.028 -0.321 -5.745 1.00 0.00 N ATOM 58 CA LYS A 4 31.746 -1.143 -4.588 1.00 0.00 C ATOM 59 C LYS A 4 30.239 -1.189 -4.346 1.00 0.00 C ATOM 60 O LYS A 4 29.543 -0.199 -4.565 1.00 0.00 O ATOM 61 CB LYS A 4 32.494 -0.606 -3.366 1.00 0.00 C ATOM 62 CG LYS A 4 33.263 -1.666 -2.596 1.00 0.00 C ATOM 63 CD LYS A 4 34.304 -2.343 -3.471 1.00 0.00 C ATOM 64 CE LYS A 4 35.660 -2.396 -2.789 1.00 0.00 C ATOM 65 NZ LYS A 4 36.688 -3.049 -3.643 1.00 0.00 N ATOM 0 H LYS A 4 31.537 0.573 -5.755 1.00 0.00 H new ATOM 0 HA LYS A 4 32.093 -2.160 -4.768 1.00 0.00 H new ATOM 0 HB2 LYS A 4 33.189 0.169 -3.690 1.00 0.00 H new ATOM 0 HB3 LYS A 4 31.778 -0.132 -2.695 1.00 0.00 H new ATOM 0 HG2 LYS A 4 33.751 -1.210 -1.735 1.00 0.00 H new ATOM 0 HG3 LYS A 4 32.569 -2.413 -2.210 1.00 0.00 H new ATOM 0 HD2 LYS A 4 33.977 -3.355 -3.710 1.00 0.00 H new ATOM 0 HD3 LYS A 4 34.392 -1.805 -4.415 1.00 0.00 H new ATOM 0 HE2 LYS A 4 35.982 -1.384 -2.544 1.00 0.00 H new ATOM 0 HE3 LYS A 4 35.572 -2.939 -1.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 37.598 -3.064 -3.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 36.394 -4.023 -3.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 36.792 -2.516 -4.530 1.00 0.00 H new ATOM 79 N PRO A 5 29.724 -2.342 -3.897 1.00 0.00 N ATOM 80 CA PRO A 5 28.279 -2.582 -3.750 1.00 0.00 C ATOM 81 C PRO A 5 27.592 -1.649 -2.757 1.00 0.00 C ATOM 82 O PRO A 5 28.054 -1.474 -1.626 1.00 0.00 O ATOM 83 CB PRO A 5 28.217 -4.021 -3.224 1.00 0.00 C ATOM 84 CG PRO A 5 29.543 -4.229 -2.583 1.00 0.00 C ATOM 85 CD PRO A 5 30.507 -3.515 -3.475 1.00 0.00 C ATOM 0 HA PRO A 5 27.761 -2.409 -4.693 1.00 0.00 H new ATOM 0 HB2 PRO A 5 27.404 -4.150 -2.509 1.00 0.00 H new ATOM 0 HB3 PRO A 5 28.048 -4.734 -4.031 1.00 0.00 H new ATOM 0 HG2 PRO A 5 29.563 -3.823 -1.572 1.00 0.00 H new ATOM 0 HG3 PRO A 5 29.784 -5.289 -2.506 1.00 0.00 H new ATOM 0 HD2 PRO A 5 31.417 -3.230 -2.947 1.00 0.00 H new ATOM 0 HD3 PRO A 5 30.810 -4.129 -4.323 1.00 0.00 H new ATOM 93 N GLU A 6 26.486 -1.055 -3.188 1.00 0.00 N ATOM 94 CA GLU A 6 25.630 -0.284 -2.300 1.00 0.00 C ATOM 95 C GLU A 6 24.455 -1.143 -1.843 1.00 0.00 C ATOM 96 O GLU A 6 23.759 -0.813 -0.880 1.00 0.00 O ATOM 97 CB GLU A 6 25.126 0.984 -2.999 1.00 0.00 C ATOM 98 CG GLU A 6 24.106 0.721 -4.098 1.00 0.00 C ATOM 99 CD GLU A 6 24.741 0.583 -5.467 1.00 0.00 C ATOM 100 OE1 GLU A 6 25.425 -0.433 -5.713 1.00 0.00 O ATOM 101 OE2 GLU A 6 24.561 1.494 -6.301 1.00 0.00 O ATOM 0 H GLU A 6 26.161 -1.094 -4.154 1.00 0.00 H new ATOM 0 HA GLU A 6 26.210 0.018 -1.428 1.00 0.00 H new ATOM 0 HB2 GLU A 6 24.681 1.644 -2.255 1.00 0.00 H new ATOM 0 HB3 GLU A 6 25.977 1.514 -3.427 1.00 0.00 H new ATOM 0 HG2 GLU A 6 23.554 -0.190 -3.865 1.00 0.00 H new ATOM 0 HG3 GLU A 6 23.382 1.536 -4.119 1.00 0.00 H new ATOM 108 N ALA A 7 24.255 -2.260 -2.531 1.00 0.00 N ATOM 109 CA ALA A 7 23.159 -3.166 -2.230 1.00 0.00 C ATOM 110 C ALA A 7 23.686 -4.472 -1.647 1.00 0.00 C ATOM 111 O ALA A 7 24.662 -5.034 -2.148 1.00 0.00 O ATOM 112 CB ALA A 7 22.349 -3.433 -3.485 1.00 0.00 C ATOM 0 H ALA A 7 24.844 -2.560 -3.307 1.00 0.00 H new ATOM 0 HA ALA A 7 22.513 -2.699 -1.486 1.00 0.00 H new ATOM 0 HB1 ALA A 7 21.530 -4.113 -3.251 1.00 0.00 H new ATOM 0 HB2 ALA A 7 21.945 -2.494 -3.864 1.00 0.00 H new ATOM 0 HB3 ALA A 7 22.990 -3.884 -4.243 1.00 0.00 H new ATOM 118 N PRO A 8 23.047 -4.967 -0.575 1.00 0.00 N ATOM 119 CA PRO A 8 23.477 -6.188 0.118 1.00 0.00 C ATOM 120 C PRO A 8 23.376 -7.433 -0.758 1.00 0.00 C ATOM 121 O PRO A 8 24.258 -8.293 -0.733 1.00 0.00 O ATOM 122 CB PRO A 8 22.509 -6.302 1.301 1.00 0.00 C ATOM 123 CG PRO A 8 21.875 -4.960 1.434 1.00 0.00 C ATOM 124 CD PRO A 8 21.860 -4.367 0.056 1.00 0.00 C ATOM 0 HA PRO A 8 24.526 -6.126 0.408 1.00 0.00 H new ATOM 0 HB2 PRO A 8 21.760 -7.073 1.121 1.00 0.00 H new ATOM 0 HB3 PRO A 8 23.037 -6.578 2.214 1.00 0.00 H new ATOM 0 HG2 PRO A 8 20.864 -5.045 1.833 1.00 0.00 H new ATOM 0 HG3 PRO A 8 22.438 -4.330 2.123 1.00 0.00 H new ATOM 0 HD2 PRO A 8 20.946 -4.619 -0.482 1.00 0.00 H new ATOM 0 HD3 PRO A 8 21.924 -3.279 0.084 1.00 0.00 H new ATOM 132 N GLY A 9 22.305 -7.522 -1.532 1.00 0.00 N ATOM 133 CA GLY A 9 22.080 -8.692 -2.351 1.00 0.00 C ATOM 134 C GLY A 9 20.957 -9.551 -1.810 1.00 0.00 C ATOM 135 O GLY A 9 21.151 -10.737 -1.536 1.00 0.00 O ATOM 0 H GLY A 9 21.586 -6.802 -1.607 1.00 0.00 H new ATOM 0 HA2 GLY A 9 21.843 -8.383 -3.369 1.00 0.00 H new ATOM 0 HA3 GLY A 9 22.996 -9.281 -2.402 1.00 0.00 H new ATOM 139 N GLU A 10 19.782 -8.942 -1.663 1.00 0.00 N ATOM 140 CA GLU A 10 18.607 -9.611 -1.101 1.00 0.00 C ATOM 141 C GLU A 10 18.870 -10.046 0.340 1.00 0.00 C ATOM 142 O GLU A 10 18.895 -9.215 1.251 1.00 0.00 O ATOM 143 CB GLU A 10 18.189 -10.813 -1.958 1.00 0.00 C ATOM 144 CG GLU A 10 16.819 -10.656 -2.596 1.00 0.00 C ATOM 145 CD GLU A 10 16.894 -10.090 -3.994 1.00 0.00 C ATOM 146 OE1 GLU A 10 17.812 -10.474 -4.748 1.00 0.00 O ATOM 147 OE2 GLU A 10 16.035 -9.253 -4.345 1.00 0.00 O ATOM 0 H GLU A 10 19.616 -7.971 -1.929 1.00 0.00 H new ATOM 0 HA GLU A 10 17.785 -8.895 -1.102 1.00 0.00 H new ATOM 0 HB2 GLU A 10 18.931 -10.965 -2.742 1.00 0.00 H new ATOM 0 HB3 GLU A 10 18.192 -11.710 -1.338 1.00 0.00 H new ATOM 0 HG2 GLU A 10 16.322 -11.626 -2.626 1.00 0.00 H new ATOM 0 HG3 GLU A 10 16.205 -10.003 -1.975 1.00 0.00 H new ATOM 154 N ASP A 11 19.083 -11.341 0.541 1.00 0.00 N ATOM 155 CA ASP A 11 19.333 -11.877 1.872 1.00 0.00 C ATOM 156 C ASP A 11 20.770 -11.591 2.294 1.00 0.00 C ATOM 157 O ASP A 11 21.059 -11.477 3.487 1.00 0.00 O ATOM 158 CB ASP A 11 19.032 -13.385 1.912 1.00 0.00 C ATOM 159 CG ASP A 11 20.262 -14.246 2.134 1.00 0.00 C ATOM 160 OD1 ASP A 11 21.003 -14.492 1.161 1.00 0.00 O ATOM 161 OD2 ASP A 11 20.483 -14.693 3.278 1.00 0.00 O ATOM 0 H ASP A 11 19.087 -12.040 -0.202 1.00 0.00 H new ATOM 0 HA ASP A 11 18.666 -11.385 2.580 1.00 0.00 H new ATOM 0 HB2 ASP A 11 18.313 -13.582 2.707 1.00 0.00 H new ATOM 0 HB3 ASP A 11 18.559 -13.677 0.975 1.00 0.00 H new ATOM 166 N ALA A 12 21.654 -11.468 1.296 1.00 0.00 N ATOM 167 CA ALA A 12 23.068 -11.129 1.501 1.00 0.00 C ATOM 168 C ALA A 12 23.869 -12.288 2.110 1.00 0.00 C ATOM 169 O ALA A 12 24.945 -12.618 1.610 1.00 0.00 O ATOM 170 CB ALA A 12 23.208 -9.866 2.340 1.00 0.00 C ATOM 0 H ALA A 12 21.406 -11.602 0.316 1.00 0.00 H new ATOM 0 HA ALA A 12 23.494 -10.938 0.516 1.00 0.00 H new ATOM 0 HB1 ALA A 12 24.265 -9.636 2.478 1.00 0.00 H new ATOM 0 HB2 ALA A 12 22.719 -9.035 1.831 1.00 0.00 H new ATOM 0 HB3 ALA A 12 22.741 -10.022 3.312 1.00 0.00 H new ATOM 176 N SER A 13 23.326 -12.891 3.177 1.00 0.00 N ATOM 177 CA SER A 13 23.956 -14.011 3.890 1.00 0.00 C ATOM 178 C SER A 13 25.085 -13.532 4.813 1.00 0.00 C ATOM 179 O SER A 13 25.804 -12.580 4.495 1.00 0.00 O ATOM 180 CB SER A 13 24.477 -15.070 2.912 1.00 0.00 C ATOM 181 OG SER A 13 23.482 -15.413 1.956 1.00 0.00 O ATOM 0 H SER A 13 22.428 -12.612 3.573 1.00 0.00 H new ATOM 0 HA SER A 13 23.186 -14.467 4.512 1.00 0.00 H new ATOM 0 HB2 SER A 13 25.363 -14.694 2.401 1.00 0.00 H new ATOM 0 HB3 SER A 13 24.780 -15.961 3.462 1.00 0.00 H new ATOM 0 HG SER A 13 22.692 -14.849 2.090 1.00 0.00 H new ATOM 187 N PRO A 14 25.237 -14.185 5.983 1.00 0.00 N ATOM 188 CA PRO A 14 26.260 -13.832 6.979 1.00 0.00 C ATOM 189 C PRO A 14 27.672 -13.835 6.406 1.00 0.00 C ATOM 190 O PRO A 14 28.023 -14.699 5.600 1.00 0.00 O ATOM 191 CB PRO A 14 26.117 -14.920 8.049 1.00 0.00 C ATOM 192 CG PRO A 14 24.724 -15.420 7.894 1.00 0.00 C ATOM 193 CD PRO A 14 24.416 -15.322 6.427 1.00 0.00 C ATOM 0 HA PRO A 14 26.114 -12.820 7.357 1.00 0.00 H new ATOM 0 HB2 PRO A 14 26.843 -15.719 7.901 1.00 0.00 H new ATOM 0 HB3 PRO A 14 26.285 -14.518 9.048 1.00 0.00 H new ATOM 0 HG2 PRO A 14 24.636 -16.448 8.244 1.00 0.00 H new ATOM 0 HG3 PRO A 14 24.026 -14.823 8.481 1.00 0.00 H new ATOM 0 HD2 PRO A 14 24.679 -16.238 5.899 1.00 0.00 H new ATOM 0 HD3 PRO A 14 23.355 -15.145 6.250 1.00 0.00 H new ATOM 201 N GLU A 15 28.453 -12.828 6.803 1.00 0.00 N ATOM 202 CA GLU A 15 29.852 -12.665 6.394 1.00 0.00 C ATOM 203 C GLU A 15 29.934 -12.135 4.968 1.00 0.00 C ATOM 204 O GLU A 15 30.799 -11.329 4.648 1.00 0.00 O ATOM 205 CB GLU A 15 30.647 -13.966 6.544 1.00 0.00 C ATOM 206 CG GLU A 15 31.609 -13.946 7.723 1.00 0.00 C ATOM 207 CD GLU A 15 32.912 -13.238 7.404 1.00 0.00 C ATOM 208 OE1 GLU A 15 32.933 -11.989 7.387 1.00 0.00 O ATOM 209 OE2 GLU A 15 33.925 -13.926 7.171 1.00 0.00 O ATOM 0 H GLU A 15 28.127 -12.091 7.428 1.00 0.00 H new ATOM 0 HA GLU A 15 30.307 -11.934 7.062 1.00 0.00 H new ATOM 0 HB2 GLU A 15 29.952 -14.797 6.664 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.208 -14.149 5.628 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.130 -13.453 8.569 1.00 0.00 H new ATOM 0 HG3 GLU A 15 31.822 -14.970 8.030 1.00 0.00 H new ATOM 216 N GLU A 16 29.013 -12.570 4.131 1.00 0.00 N ATOM 217 CA GLU A 16 28.888 -12.048 2.786 1.00 0.00 C ATOM 218 C GLU A 16 28.306 -10.641 2.845 1.00 0.00 C ATOM 219 O GLU A 16 28.788 -9.721 2.178 1.00 0.00 O ATOM 220 CB GLU A 16 27.994 -12.964 1.956 1.00 0.00 C ATOM 221 CG GLU A 16 28.705 -14.207 1.434 1.00 0.00 C ATOM 222 CD GLU A 16 30.155 -13.951 1.067 1.00 0.00 C ATOM 223 OE1 GLU A 16 30.403 -13.277 0.048 1.00 0.00 O ATOM 224 OE2 GLU A 16 31.051 -14.431 1.793 1.00 0.00 O ATOM 0 H GLU A 16 28.332 -13.293 4.364 1.00 0.00 H new ATOM 0 HA GLU A 16 29.870 -12.006 2.314 1.00 0.00 H new ATOM 0 HB2 GLU A 16 27.142 -13.272 2.562 1.00 0.00 H new ATOM 0 HB3 GLU A 16 27.598 -12.401 1.111 1.00 0.00 H new ATOM 0 HG2 GLU A 16 28.661 -14.989 2.192 1.00 0.00 H new ATOM 0 HG3 GLU A 16 28.175 -14.581 0.558 1.00 0.00 H new ATOM 231 N LEU A 17 27.277 -10.475 3.671 1.00 0.00 N ATOM 232 CA LEU A 17 26.740 -9.156 3.955 1.00 0.00 C ATOM 233 C LEU A 17 27.806 -8.321 4.641 1.00 0.00 C ATOM 234 O LEU A 17 27.855 -7.115 4.464 1.00 0.00 O ATOM 235 CB LEU A 17 25.470 -9.236 4.823 1.00 0.00 C ATOM 236 CG LEU A 17 25.688 -9.340 6.337 1.00 0.00 C ATOM 237 CD1 LEU A 17 25.371 -8.015 7.015 1.00 0.00 C ATOM 238 CD2 LEU A 17 24.828 -10.450 6.922 1.00 0.00 C ATOM 0 H LEU A 17 26.802 -11.238 4.153 1.00 0.00 H new ATOM 0 HA LEU A 17 26.456 -8.685 3.014 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.864 -8.352 4.624 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.889 -10.100 4.501 1.00 0.00 H new ATOM 0 HG LEU A 17 26.736 -9.579 6.517 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.532 -8.108 8.089 1.00 0.00 H new ATOM 0 HD12 LEU A 17 26.023 -7.237 6.617 1.00 0.00 H new ATOM 0 HD13 LEU A 17 24.331 -7.749 6.825 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.994 -10.511 7.997 1.00 0.00 H new ATOM 0 HD22 LEU A 17 23.777 -10.236 6.729 1.00 0.00 H new ATOM 0 HD23 LEU A 17 25.096 -11.400 6.459 1.00 0.00 H new ATOM 250 N ASN A 18 28.671 -8.983 5.407 1.00 0.00 N ATOM 251 CA ASN A 18 29.790 -8.313 6.060 1.00 0.00 C ATOM 252 C ASN A 18 30.818 -7.867 5.029 1.00 0.00 C ATOM 253 O ASN A 18 31.435 -6.811 5.175 1.00 0.00 O ATOM 254 CB ASN A 18 30.444 -9.226 7.098 1.00 0.00 C ATOM 255 CG ASN A 18 31.608 -8.556 7.807 1.00 0.00 C ATOM 256 OD1 ASN A 18 31.522 -7.396 8.207 1.00 0.00 O ATOM 257 ND2 ASN A 18 32.702 -9.282 7.962 1.00 0.00 N ATOM 0 H ASN A 18 28.617 -9.985 5.590 1.00 0.00 H new ATOM 0 HA ASN A 18 29.403 -7.433 6.574 1.00 0.00 H new ATOM 0 HB2 ASN A 18 29.699 -9.527 7.834 1.00 0.00 H new ATOM 0 HB3 ASN A 18 30.795 -10.135 6.609 1.00 0.00 H new ATOM 0 HD21 ASN A 18 33.517 -8.883 8.429 1.00 0.00 H new ATOM 0 HD22 ASN A 18 32.731 -10.241 7.615 1.00 0.00 H new ATOM 264 N ARG A 19 31.000 -8.678 3.984 1.00 0.00 N ATOM 265 CA ARG A 19 31.858 -8.297 2.866 1.00 0.00 C ATOM 266 C ARG A 19 31.408 -6.954 2.328 1.00 0.00 C ATOM 267 O ARG A 19 32.148 -5.967 2.366 1.00 0.00 O ATOM 268 CB ARG A 19 31.794 -9.315 1.720 1.00 0.00 C ATOM 269 CG ARG A 19 32.260 -10.709 2.084 1.00 0.00 C ATOM 270 CD ARG A 19 33.772 -10.797 2.189 1.00 0.00 C ATOM 271 NE ARG A 19 34.183 -12.056 2.797 1.00 0.00 N ATOM 272 CZ ARG A 19 34.131 -12.297 4.104 1.00 0.00 C ATOM 273 NH1 ARG A 19 33.813 -11.325 4.951 1.00 0.00 N ATOM 274 NH2 ARG A 19 34.424 -13.503 4.566 1.00 0.00 N ATOM 0 H ARG A 19 30.566 -9.597 3.891 1.00 0.00 H new ATOM 0 HA ARG A 19 32.882 -8.255 3.238 1.00 0.00 H new ATOM 0 HB2 ARG A 19 30.767 -9.373 1.361 1.00 0.00 H new ATOM 0 HB3 ARG A 19 32.401 -8.948 0.892 1.00 0.00 H new ATOM 0 HG2 ARG A 19 31.813 -11.003 3.034 1.00 0.00 H new ATOM 0 HG3 ARG A 19 31.907 -11.416 1.333 1.00 0.00 H new ATOM 0 HD2 ARG A 19 34.214 -10.707 1.197 1.00 0.00 H new ATOM 0 HD3 ARG A 19 34.148 -9.963 2.782 1.00 0.00 H new ATOM 0 HE ARG A 19 34.530 -12.795 2.185 1.00 0.00 H new ATOM 0 HH11 ARG A 19 33.608 -10.390 4.600 1.00 0.00 H new ATOM 0 HH12 ARG A 19 33.774 -11.514 5.953 1.00 0.00 H new ATOM 0 HH21 ARG A 19 34.689 -14.246 3.920 1.00 0.00 H new ATOM 0 HH22 ARG A 19 34.384 -13.689 5.568 1.00 0.00 H new ATOM 288 N TYR A 20 30.167 -6.931 1.853 1.00 0.00 N ATOM 289 CA TYR A 20 29.573 -5.731 1.288 1.00 0.00 C ATOM 290 C TYR A 20 29.526 -4.616 2.331 1.00 0.00 C ATOM 291 O TYR A 20 29.766 -3.453 2.017 1.00 0.00 O ATOM 292 CB TYR A 20 28.167 -6.064 0.760 1.00 0.00 C ATOM 293 CG TYR A 20 27.110 -5.032 1.076 1.00 0.00 C ATOM 294 CD1 TYR A 20 26.369 -5.099 2.249 1.00 0.00 C ATOM 295 CD2 TYR A 20 26.850 -3.995 0.196 1.00 0.00 C ATOM 296 CE1 TYR A 20 25.401 -4.156 2.536 1.00 0.00 C ATOM 297 CE2 TYR A 20 25.885 -3.050 0.474 1.00 0.00 C ATOM 298 CZ TYR A 20 25.162 -3.135 1.643 1.00 0.00 C ATOM 299 OH TYR A 20 24.198 -2.193 1.918 1.00 0.00 O ATOM 0 H TYR A 20 29.549 -7.742 1.850 1.00 0.00 H new ATOM 0 HA TYR A 20 30.184 -5.375 0.458 1.00 0.00 H new ATOM 0 HB2 TYR A 20 28.221 -6.189 -0.321 1.00 0.00 H new ATOM 0 HB3 TYR A 20 27.855 -7.022 1.177 1.00 0.00 H new ATOM 0 HD1 TYR A 20 26.553 -5.901 2.948 1.00 0.00 H new ATOM 0 HD2 TYR A 20 27.412 -3.925 -0.723 1.00 0.00 H new ATOM 0 HE1 TYR A 20 24.836 -4.219 3.454 1.00 0.00 H new ATOM 0 HE2 TYR A 20 25.697 -2.246 -0.222 1.00 0.00 H new ATOM 0 HH TYR A 20 23.984 -1.696 1.101 1.00 0.00 H new ATOM 309 N TYR A 21 29.239 -4.996 3.572 1.00 0.00 N ATOM 310 CA TYR A 21 29.099 -4.053 4.676 1.00 0.00 C ATOM 311 C TYR A 21 30.358 -3.228 4.872 1.00 0.00 C ATOM 312 O TYR A 21 30.329 -2.004 4.776 1.00 0.00 O ATOM 313 CB TYR A 21 28.787 -4.803 5.969 1.00 0.00 C ATOM 314 CG TYR A 21 27.911 -4.035 6.919 1.00 0.00 C ATOM 315 CD1 TYR A 21 26.531 -4.079 6.805 1.00 0.00 C ATOM 316 CD2 TYR A 21 28.467 -3.270 7.933 1.00 0.00 C ATOM 317 CE1 TYR A 21 25.724 -3.383 7.678 1.00 0.00 C ATOM 318 CE2 TYR A 21 27.672 -2.569 8.812 1.00 0.00 C ATOM 319 CZ TYR A 21 26.297 -2.626 8.682 1.00 0.00 C ATOM 320 OH TYR A 21 25.493 -1.934 9.558 1.00 0.00 O ATOM 0 H TYR A 21 29.097 -5.970 3.841 1.00 0.00 H new ATOM 0 HA TYR A 21 28.280 -3.378 4.427 1.00 0.00 H new ATOM 0 HB2 TYR A 21 28.300 -5.747 5.722 1.00 0.00 H new ATOM 0 HB3 TYR A 21 29.723 -5.049 6.470 1.00 0.00 H new ATOM 0 HD1 TYR A 21 26.081 -4.668 6.020 1.00 0.00 H new ATOM 0 HD2 TYR A 21 29.541 -3.223 8.035 1.00 0.00 H new ATOM 0 HE1 TYR A 21 24.650 -3.429 7.578 1.00 0.00 H new ATOM 0 HE2 TYR A 21 28.120 -1.979 9.598 1.00 0.00 H new ATOM 0 HH TYR A 21 26.051 -1.453 10.204 1.00 0.00 H new ATOM 330 N ALA A 22 31.460 -3.901 5.152 1.00 0.00 N ATOM 331 CA ALA A 22 32.708 -3.219 5.437 1.00 0.00 C ATOM 332 C ALA A 22 33.250 -2.531 4.189 1.00 0.00 C ATOM 333 O ALA A 22 33.920 -1.501 4.280 1.00 0.00 O ATOM 334 CB ALA A 22 33.715 -4.191 6.022 1.00 0.00 C ATOM 0 H ALA A 22 31.515 -4.919 5.188 1.00 0.00 H new ATOM 0 HA ALA A 22 32.521 -2.442 6.178 1.00 0.00 H new ATOM 0 HB1 ALA A 22 34.647 -3.667 6.231 1.00 0.00 H new ATOM 0 HB2 ALA A 22 33.320 -4.612 6.947 1.00 0.00 H new ATOM 0 HB3 ALA A 22 33.902 -4.994 5.309 1.00 0.00 H new ATOM 340 N SER A 23 32.940 -3.087 3.021 1.00 0.00 N ATOM 341 CA SER A 23 33.304 -2.450 1.763 1.00 0.00 C ATOM 342 C SER A 23 32.565 -1.118 1.622 1.00 0.00 C ATOM 343 O SER A 23 33.182 -0.082 1.411 1.00 0.00 O ATOM 344 CB SER A 23 32.983 -3.365 0.577 1.00 0.00 C ATOM 345 OG SER A 23 33.652 -4.611 0.689 1.00 0.00 O ATOM 0 H SER A 23 32.441 -3.971 2.921 1.00 0.00 H new ATOM 0 HA SER A 23 34.378 -2.263 1.766 1.00 0.00 H new ATOM 0 HB2 SER A 23 31.907 -3.531 0.525 1.00 0.00 H new ATOM 0 HB3 SER A 23 33.275 -2.875 -0.352 1.00 0.00 H new ATOM 0 HG SER A 23 33.214 -5.157 1.375 1.00 0.00 H new ATOM 351 N LEU A 24 31.245 -1.163 1.787 1.00 0.00 N ATOM 352 CA LEU A 24 30.397 0.012 1.688 1.00 0.00 C ATOM 353 C LEU A 24 30.755 1.008 2.778 1.00 0.00 C ATOM 354 O LEU A 24 30.763 2.207 2.552 1.00 0.00 O ATOM 355 CB LEU A 24 28.922 -0.389 1.815 1.00 0.00 C ATOM 356 CG LEU A 24 27.937 0.772 1.964 1.00 0.00 C ATOM 357 CD1 LEU A 24 27.079 0.911 0.717 1.00 0.00 C ATOM 358 CD2 LEU A 24 27.069 0.575 3.198 1.00 0.00 C ATOM 0 H LEU A 24 30.736 -2.022 1.994 1.00 0.00 H new ATOM 0 HA LEU A 24 30.556 0.477 0.715 1.00 0.00 H new ATOM 0 HB2 LEU A 24 28.644 -0.969 0.935 1.00 0.00 H new ATOM 0 HB3 LEU A 24 28.815 -1.047 2.677 1.00 0.00 H new ATOM 0 HG LEU A 24 28.505 1.694 2.087 1.00 0.00 H new ATOM 0 HD11 LEU A 24 26.385 1.742 0.843 1.00 0.00 H new ATOM 0 HD12 LEU A 24 27.718 1.100 -0.145 1.00 0.00 H new ATOM 0 HD13 LEU A 24 26.517 -0.009 0.557 1.00 0.00 H new ATOM 0 HD21 LEU A 24 26.373 1.409 3.290 1.00 0.00 H new ATOM 0 HD22 LEU A 24 26.509 -0.356 3.104 1.00 0.00 H new ATOM 0 HD23 LEU A 24 27.702 0.530 4.084 1.00 0.00 H new ATOM 370 N ARG A 25 31.057 0.493 3.964 1.00 0.00 N ATOM 371 CA ARG A 25 31.458 1.329 5.086 1.00 0.00 C ATOM 372 C ARG A 25 32.702 2.141 4.739 1.00 0.00 C ATOM 373 O ARG A 25 32.706 3.366 4.844 1.00 0.00 O ATOM 374 CB ARG A 25 31.731 0.465 6.321 1.00 0.00 C ATOM 375 CG ARG A 25 31.161 1.033 7.607 1.00 0.00 C ATOM 376 CD ARG A 25 29.642 0.994 7.613 1.00 0.00 C ATOM 377 NE ARG A 25 29.074 2.213 8.192 1.00 0.00 N ATOM 378 CZ ARG A 25 28.543 2.287 9.415 1.00 0.00 C ATOM 379 NH1 ARG A 25 28.495 1.208 10.190 1.00 0.00 N ATOM 380 NH2 ARG A 25 28.065 3.442 9.867 1.00 0.00 N ATOM 0 H ARG A 25 31.031 -0.505 4.173 1.00 0.00 H new ATOM 0 HA ARG A 25 30.642 2.018 5.304 1.00 0.00 H new ATOM 0 HB2 ARG A 25 31.313 -0.528 6.157 1.00 0.00 H new ATOM 0 HB3 ARG A 25 32.808 0.342 6.436 1.00 0.00 H new ATOM 0 HG2 ARG A 25 31.543 0.466 8.456 1.00 0.00 H new ATOM 0 HG3 ARG A 25 31.499 2.062 7.732 1.00 0.00 H new ATOM 0 HD2 ARG A 25 29.277 0.870 6.594 1.00 0.00 H new ATOM 0 HD3 ARG A 25 29.302 0.128 8.181 1.00 0.00 H new ATOM 0 HE ARG A 25 29.085 3.060 7.624 1.00 0.00 H new ATOM 0 HH11 ARG A 25 28.865 0.320 9.851 1.00 0.00 H new ATOM 0 HH12 ARG A 25 28.089 1.268 11.124 1.00 0.00 H new ATOM 0 HH21 ARG A 25 28.103 4.275 9.279 1.00 0.00 H new ATOM 0 HH22 ARG A 25 27.660 3.496 10.802 1.00 0.00 H new ATOM 394 N HIS A 26 33.744 1.448 4.299 1.00 0.00 N ATOM 395 CA HIS A 26 35.010 2.091 3.977 1.00 0.00 C ATOM 396 C HIS A 26 34.885 2.919 2.692 1.00 0.00 C ATOM 397 O HIS A 26 35.492 3.981 2.565 1.00 0.00 O ATOM 398 CB HIS A 26 36.126 1.022 3.898 1.00 0.00 C ATOM 399 CG HIS A 26 36.843 0.891 2.584 1.00 0.00 C ATOM 400 ND1 HIS A 26 38.108 1.389 2.374 1.00 0.00 N ATOM 401 CD2 HIS A 26 36.478 0.292 1.425 1.00 0.00 C ATOM 402 CE1 HIS A 26 38.493 1.101 1.146 1.00 0.00 C ATOM 403 NE2 HIS A 26 37.524 0.433 0.550 1.00 0.00 N ATOM 0 H HIS A 26 33.737 0.438 4.157 1.00 0.00 H new ATOM 0 HA HIS A 26 35.282 2.792 4.766 1.00 0.00 H new ATOM 0 HB2 HIS A 26 36.865 1.244 4.668 1.00 0.00 H new ATOM 0 HB3 HIS A 26 35.689 0.055 4.145 1.00 0.00 H new ATOM 0 HD2 HIS A 26 35.539 -0.204 1.227 1.00 0.00 H new ATOM 0 HE1 HIS A 26 39.441 1.367 0.703 1.00 0.00 H new ATOM 0 HE2 HIS A 26 37.549 0.079 -0.406 1.00 0.00 H new ATOM 412 N TYR A 27 34.071 2.431 1.763 1.00 0.00 N ATOM 413 CA TYR A 27 33.829 3.119 0.499 1.00 0.00 C ATOM 414 C TYR A 27 33.079 4.420 0.731 1.00 0.00 C ATOM 415 O TYR A 27 33.539 5.494 0.345 1.00 0.00 O ATOM 416 CB TYR A 27 33.012 2.224 -0.434 1.00 0.00 C ATOM 417 CG TYR A 27 32.894 2.725 -1.852 1.00 0.00 C ATOM 418 CD1 TYR A 27 33.872 3.525 -2.422 1.00 0.00 C ATOM 419 CD2 TYR A 27 31.802 2.372 -2.629 1.00 0.00 C ATOM 420 CE1 TYR A 27 33.767 3.956 -3.730 1.00 0.00 C ATOM 421 CE2 TYR A 27 31.684 2.797 -3.934 1.00 0.00 C ATOM 422 CZ TYR A 27 32.669 3.591 -4.481 1.00 0.00 C ATOM 423 OH TYR A 27 32.563 4.013 -5.787 1.00 0.00 O ATOM 0 H TYR A 27 33.563 1.552 1.863 1.00 0.00 H new ATOM 0 HA TYR A 27 34.793 3.343 0.042 1.00 0.00 H new ATOM 0 HB2 TYR A 27 33.464 1.232 -0.451 1.00 0.00 H new ATOM 0 HB3 TYR A 27 32.010 2.110 -0.020 1.00 0.00 H new ATOM 0 HD1 TYR A 27 34.730 3.816 -1.834 1.00 0.00 H new ATOM 0 HD2 TYR A 27 31.028 1.751 -2.203 1.00 0.00 H new ATOM 0 HE1 TYR A 27 34.540 4.575 -4.162 1.00 0.00 H new ATOM 0 HE2 TYR A 27 30.826 2.510 -4.524 1.00 0.00 H new ATOM 0 HH TYR A 27 33.432 4.346 -6.095 1.00 0.00 H new ATOM 433 N LEU A 28 31.919 4.313 1.366 1.00 0.00 N ATOM 434 CA LEU A 28 31.088 5.484 1.625 1.00 0.00 C ATOM 435 C LEU A 28 31.827 6.488 2.505 1.00 0.00 C ATOM 436 O LEU A 28 31.690 7.695 2.322 1.00 0.00 O ATOM 437 CB LEU A 28 29.762 5.090 2.279 1.00 0.00 C ATOM 438 CG LEU A 28 28.751 4.388 1.358 1.00 0.00 C ATOM 439 CD1 LEU A 28 27.327 4.702 1.791 1.00 0.00 C ATOM 440 CD2 LEU A 28 28.958 4.790 -0.099 1.00 0.00 C ATOM 0 H LEU A 28 31.533 3.434 1.710 1.00 0.00 H new ATOM 0 HA LEU A 28 30.870 5.951 0.665 1.00 0.00 H new ATOM 0 HB2 LEU A 28 29.974 4.434 3.123 1.00 0.00 H new ATOM 0 HB3 LEU A 28 29.296 5.988 2.683 1.00 0.00 H new ATOM 0 HG LEU A 28 28.917 3.314 1.441 1.00 0.00 H new ATOM 0 HD11 LEU A 28 26.625 4.197 1.128 1.00 0.00 H new ATOM 0 HD12 LEU A 28 27.173 4.357 2.813 1.00 0.00 H new ATOM 0 HD13 LEU A 28 27.161 5.778 1.743 1.00 0.00 H new ATOM 0 HD21 LEU A 28 28.228 4.277 -0.725 1.00 0.00 H new ATOM 0 HD22 LEU A 28 28.830 5.868 -0.201 1.00 0.00 H new ATOM 0 HD23 LEU A 28 29.964 4.513 -0.413 1.00 0.00 H new ATOM 452 N ASN A 29 32.610 5.985 3.452 1.00 0.00 N ATOM 453 CA ASN A 29 33.419 6.848 4.311 1.00 0.00 C ATOM 454 C ASN A 29 34.428 7.632 3.477 1.00 0.00 C ATOM 455 O ASN A 29 34.640 8.820 3.700 1.00 0.00 O ATOM 456 CB ASN A 29 34.153 6.022 5.372 1.00 0.00 C ATOM 457 CG ASN A 29 34.703 6.877 6.495 1.00 0.00 C ATOM 458 OD1 ASN A 29 34.046 7.800 6.976 1.00 0.00 O ATOM 459 ND2 ASN A 29 35.921 6.576 6.921 1.00 0.00 N ATOM 0 H ASN A 29 32.703 4.988 3.646 1.00 0.00 H new ATOM 0 HA ASN A 29 32.751 7.548 4.813 1.00 0.00 H new ATOM 0 HB2 ASN A 29 33.471 5.279 5.786 1.00 0.00 H new ATOM 0 HB3 ASN A 29 34.971 5.476 4.901 1.00 0.00 H new ATOM 0 HD21 ASN A 29 36.346 7.117 7.674 1.00 0.00 H new ATOM 0 HD22 ASN A 29 36.433 5.803 6.496 1.00 0.00 H new ATOM 466 N LEU A 30 35.036 6.959 2.512 1.00 0.00 N ATOM 467 CA LEU A 30 36.018 7.585 1.637 1.00 0.00 C ATOM 468 C LEU A 30 35.389 8.676 0.769 1.00 0.00 C ATOM 469 O LEU A 30 35.899 9.796 0.703 1.00 0.00 O ATOM 470 CB LEU A 30 36.673 6.530 0.743 1.00 0.00 C ATOM 471 CG LEU A 30 38.206 6.445 0.814 1.00 0.00 C ATOM 472 CD1 LEU A 30 38.824 7.046 -0.441 1.00 0.00 C ATOM 473 CD2 LEU A 30 38.742 7.144 2.059 1.00 0.00 C ATOM 0 H LEU A 30 34.866 5.973 2.314 1.00 0.00 H new ATOM 0 HA LEU A 30 36.773 8.051 2.270 1.00 0.00 H new ATOM 0 HB2 LEU A 30 36.262 5.555 1.005 1.00 0.00 H new ATOM 0 HB3 LEU A 30 36.387 6.729 -0.290 1.00 0.00 H new ATOM 0 HG LEU A 30 38.484 5.393 0.877 1.00 0.00 H new ATOM 0 HD11 LEU A 30 39.910 6.980 -0.379 1.00 0.00 H new ATOM 0 HD12 LEU A 30 38.476 6.497 -1.316 1.00 0.00 H new ATOM 0 HD13 LEU A 30 38.528 8.092 -0.527 1.00 0.00 H new ATOM 0 HD21 LEU A 30 39.829 7.066 2.080 1.00 0.00 H new ATOM 0 HD22 LEU A 30 38.454 8.195 2.039 1.00 0.00 H new ATOM 0 HD23 LEU A 30 38.327 6.671 2.949 1.00 0.00 H new ATOM 485 N VAL A 31 34.283 8.348 0.113 1.00 0.00 N ATOM 486 CA VAL A 31 33.661 9.256 -0.847 1.00 0.00 C ATOM 487 C VAL A 31 32.851 10.355 -0.160 1.00 0.00 C ATOM 488 O VAL A 31 33.060 11.541 -0.420 1.00 0.00 O ATOM 489 CB VAL A 31 32.747 8.493 -1.833 1.00 0.00 C ATOM 490 CG1 VAL A 31 32.285 9.403 -2.960 1.00 0.00 C ATOM 491 CG2 VAL A 31 33.460 7.276 -2.396 1.00 0.00 C ATOM 0 H VAL A 31 33.796 7.459 0.227 1.00 0.00 H new ATOM 0 HA VAL A 31 34.478 9.722 -1.398 1.00 0.00 H new ATOM 0 HB VAL A 31 31.869 8.156 -1.283 1.00 0.00 H new ATOM 0 HG11 VAL A 31 31.643 8.843 -3.640 1.00 0.00 H new ATOM 0 HG12 VAL A 31 31.728 10.243 -2.544 1.00 0.00 H new ATOM 0 HG13 VAL A 31 33.152 9.777 -3.504 1.00 0.00 H new ATOM 0 HG21 VAL A 31 32.798 6.754 -3.087 1.00 0.00 H new ATOM 0 HG22 VAL A 31 34.359 7.593 -2.924 1.00 0.00 H new ATOM 0 HG23 VAL A 31 33.735 6.606 -1.581 1.00 0.00 H new ATOM 501 N THR A 32 31.930 9.968 0.711 1.00 0.00 N ATOM 502 CA THR A 32 31.027 10.926 1.339 1.00 0.00 C ATOM 503 C THR A 32 31.764 11.845 2.306 1.00 0.00 C ATOM 504 O THR A 32 31.418 13.019 2.452 1.00 0.00 O ATOM 505 CB THR A 32 29.878 10.215 2.079 1.00 0.00 C ATOM 506 OG1 THR A 32 29.588 8.968 1.437 1.00 0.00 O ATOM 507 CG2 THR A 32 28.624 11.075 2.097 1.00 0.00 C ATOM 0 H THR A 32 31.787 9.000 0.999 1.00 0.00 H new ATOM 0 HA THR A 32 30.608 11.531 0.535 1.00 0.00 H new ATOM 0 HB THR A 32 30.194 10.040 3.107 1.00 0.00 H new ATOM 0 HG1 THR A 32 30.164 8.267 1.808 1.00 0.00 H new ATOM 0 HG21 THR A 32 27.829 10.549 2.626 1.00 0.00 H new ATOM 0 HG22 THR A 32 28.836 12.016 2.604 1.00 0.00 H new ATOM 0 HG23 THR A 32 28.307 11.278 1.074 1.00 0.00 H new ATOM 515 N ARG A 33 32.795 11.321 2.950 1.00 0.00 N ATOM 516 CA ARG A 33 33.557 12.100 3.912 1.00 0.00 C ATOM 517 C ARG A 33 34.880 12.551 3.311 1.00 0.00 C ATOM 518 O ARG A 33 35.944 12.311 3.878 1.00 0.00 O ATOM 519 CB ARG A 33 33.814 11.295 5.184 1.00 0.00 C ATOM 520 CG ARG A 33 32.566 10.658 5.765 1.00 0.00 C ATOM 521 CD ARG A 33 32.008 11.472 6.917 1.00 0.00 C ATOM 522 NE ARG A 33 31.126 10.666 7.760 1.00 0.00 N ATOM 523 CZ ARG A 33 29.797 10.661 7.664 1.00 0.00 C ATOM 524 NH1 ARG A 33 29.187 11.449 6.789 1.00 0.00 N ATOM 525 NH2 ARG A 33 29.077 9.864 8.442 1.00 0.00 N ATOM 0 H ARG A 33 33.122 10.363 2.824 1.00 0.00 H new ATOM 0 HA ARG A 33 32.967 12.980 4.169 1.00 0.00 H new ATOM 0 HB2 ARG A 33 34.543 10.514 4.968 1.00 0.00 H new ATOM 0 HB3 ARG A 33 34.260 11.949 5.933 1.00 0.00 H new ATOM 0 HG2 ARG A 33 31.809 10.562 4.986 1.00 0.00 H new ATOM 0 HG3 ARG A 33 32.798 9.650 6.110 1.00 0.00 H new ATOM 0 HD2 ARG A 33 32.828 11.866 7.517 1.00 0.00 H new ATOM 0 HD3 ARG A 33 31.458 12.329 6.527 1.00 0.00 H new ATOM 0 HE ARG A 33 31.556 10.069 8.467 1.00 0.00 H new ATOM 0 HH11 ARG A 33 29.735 12.062 6.186 1.00 0.00 H new ATOM 0 HH12 ARG A 33 28.169 11.442 6.719 1.00 0.00 H new ATOM 0 HH21 ARG A 33 29.541 9.254 9.115 1.00 0.00 H new ATOM 0 HH22 ARG A 33 28.060 9.861 8.367 1.00 0.00 H new ATOM 539 N GLN A 34 34.809 13.208 2.161 1.00 0.00 N ATOM 540 CA GLN A 34 35.994 13.776 1.529 1.00 0.00 C ATOM 541 C GLN A 34 36.358 15.099 2.203 1.00 0.00 C ATOM 542 O GLN A 34 36.500 16.131 1.548 1.00 0.00 O ATOM 543 CB GLN A 34 35.749 13.992 0.033 1.00 0.00 C ATOM 544 CG GLN A 34 36.194 12.828 -0.838 1.00 0.00 C ATOM 545 CD GLN A 34 37.675 12.533 -0.708 1.00 0.00 C ATOM 546 OE1 GLN A 34 38.520 13.305 -1.163 1.00 0.00 O ATOM 547 NE2 GLN A 34 38.001 11.418 -0.079 1.00 0.00 N ATOM 0 H GLN A 34 33.942 13.361 1.646 1.00 0.00 H new ATOM 0 HA GLN A 34 36.824 13.079 1.645 1.00 0.00 H new ATOM 0 HB2 GLN A 34 34.686 14.169 -0.129 1.00 0.00 H new ATOM 0 HB3 GLN A 34 36.274 14.893 -0.285 1.00 0.00 H new ATOM 0 HG2 GLN A 34 35.625 11.938 -0.567 1.00 0.00 H new ATOM 0 HG3 GLN A 34 35.962 13.049 -1.880 1.00 0.00 H new ATOM 0 HE21 GLN A 34 37.271 10.805 0.283 1.00 0.00 H new ATOM 0 HE22 GLN A 34 38.983 11.170 0.044 1.00 0.00 H new ATOM 556 N ARG A 35 36.492 15.054 3.520 1.00 0.00 N ATOM 557 CA ARG A 35 36.778 16.237 4.313 1.00 0.00 C ATOM 558 C ARG A 35 37.993 15.992 5.192 1.00 0.00 C ATOM 559 O ARG A 35 38.140 14.913 5.771 1.00 0.00 O ATOM 560 CB ARG A 35 35.568 16.597 5.179 1.00 0.00 C ATOM 561 CG ARG A 35 35.523 18.064 5.580 1.00 0.00 C ATOM 562 CD ARG A 35 34.479 18.326 6.654 1.00 0.00 C ATOM 563 NE ARG A 35 34.783 17.612 7.893 1.00 0.00 N ATOM 564 CZ ARG A 35 33.900 17.399 8.869 1.00 0.00 C ATOM 565 NH1 ARG A 35 32.660 17.860 8.765 1.00 0.00 N ATOM 566 NH2 ARG A 35 34.268 16.724 9.949 1.00 0.00 N ATOM 0 H ARG A 35 36.405 14.197 4.067 1.00 0.00 H new ATOM 0 HA ARG A 35 36.989 17.069 3.641 1.00 0.00 H new ATOM 0 HB2 ARG A 35 34.656 16.349 4.636 1.00 0.00 H new ATOM 0 HB3 ARG A 35 35.580 15.983 6.079 1.00 0.00 H new ATOM 0 HG2 ARG A 35 36.503 18.371 5.944 1.00 0.00 H new ATOM 0 HG3 ARG A 35 35.303 18.673 4.703 1.00 0.00 H new ATOM 0 HD2 ARG A 35 34.425 19.396 6.855 1.00 0.00 H new ATOM 0 HD3 ARG A 35 33.498 18.020 6.290 1.00 0.00 H new ATOM 0 HE ARG A 35 35.730 17.254 8.019 1.00 0.00 H new ATOM 0 HH11 ARG A 35 32.377 18.381 7.935 1.00 0.00 H new ATOM 0 HH12 ARG A 35 31.989 17.694 9.515 1.00 0.00 H new ATOM 0 HH21 ARG A 35 35.222 16.371 10.030 1.00 0.00 H new ATOM 0 HH22 ARG A 35 33.598 16.558 10.699 1.00 0.00 H new ATOM 580 N TYR A 36 38.860 16.988 5.287 1.00 0.00 N ATOM 581 CA TYR A 36 40.060 16.881 6.105 1.00 0.00 C ATOM 582 C TYR A 36 39.775 17.327 7.534 1.00 0.00 C ATOM 583 O TYR A 36 38.599 17.615 7.850 1.00 0.00 O ATOM 584 CB TYR A 36 41.188 17.719 5.500 1.00 0.00 C ATOM 585 CG TYR A 36 42.254 16.897 4.807 1.00 0.00 C ATOM 586 CD1 TYR A 36 42.007 15.589 4.411 1.00 0.00 C ATOM 587 CD2 TYR A 36 43.510 17.433 4.552 1.00 0.00 C ATOM 588 CE1 TYR A 36 42.978 14.839 3.779 1.00 0.00 C ATOM 589 CE2 TYR A 36 44.486 16.689 3.919 1.00 0.00 C ATOM 590 CZ TYR A 36 44.215 15.393 3.537 1.00 0.00 C ATOM 591 OH TYR A 36 45.187 14.645 2.910 1.00 0.00 O ATOM 0 H TYR A 36 38.755 17.882 4.807 1.00 0.00 H new ATOM 0 HA TYR A 36 40.373 15.837 6.127 1.00 0.00 H new ATOM 0 HB2 TYR A 36 40.762 18.422 4.785 1.00 0.00 H new ATOM 0 HB3 TYR A 36 41.653 18.309 6.289 1.00 0.00 H new ATOM 0 HD1 TYR A 36 41.038 15.151 4.601 1.00 0.00 H new ATOM 0 HD2 TYR A 36 43.726 18.447 4.853 1.00 0.00 H new ATOM 0 HE1 TYR A 36 42.769 13.824 3.476 1.00 0.00 H new ATOM 0 HE2 TYR A 36 45.457 17.121 3.724 1.00 0.00 H new ATOM 0 HH TYR A 36 46.001 15.182 2.813 1.00 0.00 H new HETATM 601 N NH2 A 37 40.786 17.391 8.386 1.00 0.00 N TER 604 NH2 A 37