USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=10 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+ -131:sc= -0.804 (180deg=-3.29!) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ -153:sc= 1.2 (180deg=0.27) USER MOD Single : A 13 SER OG : rot 180:sc= 0.173 USER MOD Single : A 18 ASN : amide:sc= 1.17 K(o=1.2,f=-0.054) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0.258 USER MOD Single : A 23 SER OG : rot 70:sc= 1.29 USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=-0.021) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot 99:sc= 1.25 USER MOD Single : A 34 GLN : amide:sc= -0.369 X(o=-0.37,f=-0.2) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 31.884 4.207 -10.524 1.00 0.00 N ATOM 2 CA TYR A 1 31.212 2.896 -10.660 1.00 0.00 C ATOM 3 C TYR A 1 30.764 2.370 -9.291 1.00 0.00 C ATOM 4 O TYR A 1 29.576 2.099 -9.101 1.00 0.00 O ATOM 5 CB TYR A 1 32.118 1.881 -11.373 1.00 0.00 C ATOM 6 CG TYR A 1 32.036 1.949 -12.882 1.00 0.00 C ATOM 7 CD1 TYR A 1 30.810 1.988 -13.532 1.00 0.00 C ATOM 8 CD2 TYR A 1 33.188 1.972 -13.655 1.00 0.00 C ATOM 9 CE1 TYR A 1 30.736 2.054 -14.908 1.00 0.00 C ATOM 10 CE2 TYR A 1 33.124 2.039 -15.034 1.00 0.00 C ATOM 11 CZ TYR A 1 31.893 2.076 -15.656 1.00 0.00 C ATOM 12 OH TYR A 1 31.823 2.147 -17.028 1.00 0.00 O ATOM 0 H1 TYR A 1 31.481 4.877 -11.210 1.00 0.00 H new ATOM 0 H2 TYR A 1 31.742 4.571 -9.560 1.00 0.00 H new ATOM 0 H3 TYR A 1 32.902 4.096 -10.706 1.00 0.00 H new ATOM 0 HA TYR A 1 30.323 3.035 -11.275 1.00 0.00 H new ATOM 0 HB2 TYR A 1 33.150 2.050 -11.066 1.00 0.00 H new ATOM 0 HB3 TYR A 1 31.849 0.876 -11.048 1.00 0.00 H new ATOM 0 HD1 TYR A 1 29.900 1.966 -12.951 1.00 0.00 H new ATOM 0 HD2 TYR A 1 34.152 1.937 -13.170 1.00 0.00 H new ATOM 0 HE1 TYR A 1 29.774 2.088 -15.398 1.00 0.00 H new ATOM 0 HE2 TYR A 1 34.031 2.062 -15.620 1.00 0.00 H new ATOM 0 HH TYR A 1 32.729 2.155 -17.402 1.00 0.00 H new ATOM 24 N PRO A 2 31.687 2.201 -8.315 1.00 0.00 N ATOM 25 CA PRO A 2 31.305 1.779 -6.967 1.00 0.00 C ATOM 26 C PRO A 2 30.712 2.933 -6.163 1.00 0.00 C ATOM 27 O PRO A 2 31.331 3.986 -6.024 1.00 0.00 O ATOM 28 CB PRO A 2 32.625 1.318 -6.349 1.00 0.00 C ATOM 29 CG PRO A 2 33.674 2.111 -7.050 1.00 0.00 C ATOM 30 CD PRO A 2 33.149 2.387 -8.435 1.00 0.00 C ATOM 0 HA PRO A 2 30.538 1.005 -6.977 1.00 0.00 H new ATOM 0 HB2 PRO A 2 32.643 1.501 -5.275 1.00 0.00 H new ATOM 0 HB3 PRO A 2 32.776 0.248 -6.493 1.00 0.00 H new ATOM 0 HG2 PRO A 2 33.876 3.041 -6.519 1.00 0.00 H new ATOM 0 HG3 PRO A 2 34.613 1.559 -7.094 1.00 0.00 H new ATOM 0 HD2 PRO A 2 33.396 3.398 -8.760 1.00 0.00 H new ATOM 0 HD3 PRO A 2 33.578 1.703 -9.167 1.00 0.00 H new ATOM 38 N ILE A 3 29.501 2.739 -5.657 1.00 0.00 N ATOM 39 CA ILE A 3 28.834 3.768 -4.876 1.00 0.00 C ATOM 40 C ILE A 3 28.304 3.200 -3.565 1.00 0.00 C ATOM 41 O ILE A 3 29.077 2.742 -2.724 1.00 0.00 O ATOM 42 CB ILE A 3 27.676 4.427 -5.664 1.00 0.00 C ATOM 43 CG1 ILE A 3 27.034 3.422 -6.630 1.00 0.00 C ATOM 44 CG2 ILE A 3 28.190 5.651 -6.414 1.00 0.00 C ATOM 45 CD1 ILE A 3 25.877 3.989 -7.419 1.00 0.00 C ATOM 0 H ILE A 3 28.963 1.880 -5.774 1.00 0.00 H new ATOM 0 HA ILE A 3 29.579 4.534 -4.659 1.00 0.00 H new ATOM 0 HB ILE A 3 26.908 4.747 -4.959 1.00 0.00 H new ATOM 0 HG12 ILE A 3 27.794 3.063 -7.324 1.00 0.00 H new ATOM 0 HG13 ILE A 3 26.687 2.558 -6.063 1.00 0.00 H new ATOM 0 HG21 ILE A 3 27.370 6.110 -6.966 1.00 0.00 H new ATOM 0 HG22 ILE A 3 28.595 6.370 -5.702 1.00 0.00 H new ATOM 0 HG23 ILE A 3 28.972 5.349 -7.110 1.00 0.00 H new ATOM 0 HD11 ILE A 3 25.475 3.220 -8.079 1.00 0.00 H new ATOM 0 HD12 ILE A 3 25.098 4.322 -6.734 1.00 0.00 H new ATOM 0 HD13 ILE A 3 26.222 4.834 -8.014 1.00 0.00 H new ATOM 57 N LYS A 4 26.991 3.211 -3.404 1.00 0.00 N ATOM 58 CA LYS A 4 26.370 2.794 -2.158 1.00 0.00 C ATOM 59 C LYS A 4 25.438 1.601 -2.384 1.00 0.00 C ATOM 60 O LYS A 4 24.480 1.691 -3.149 1.00 0.00 O ATOM 61 CB LYS A 4 25.603 3.975 -1.550 1.00 0.00 C ATOM 62 CG LYS A 4 24.660 3.599 -0.417 1.00 0.00 C ATOM 63 CD LYS A 4 23.251 4.101 -0.684 1.00 0.00 C ATOM 64 CE LYS A 4 22.387 3.020 -1.311 1.00 0.00 C ATOM 65 NZ LYS A 4 21.851 3.429 -2.635 1.00 0.00 N ATOM 0 H LYS A 4 26.332 3.506 -4.125 1.00 0.00 H new ATOM 0 HA LYS A 4 27.148 2.477 -1.463 1.00 0.00 H new ATOM 0 HB2 LYS A 4 26.321 4.707 -1.180 1.00 0.00 H new ATOM 0 HB3 LYS A 4 25.028 4.463 -2.337 1.00 0.00 H new ATOM 0 HG2 LYS A 4 24.646 2.516 -0.297 1.00 0.00 H new ATOM 0 HG3 LYS A 4 25.027 4.019 0.519 1.00 0.00 H new ATOM 0 HD2 LYS A 4 22.799 4.434 0.250 1.00 0.00 H new ATOM 0 HD3 LYS A 4 23.291 4.966 -1.345 1.00 0.00 H new ATOM 0 HE2 LYS A 4 22.974 2.108 -1.424 1.00 0.00 H new ATOM 0 HE3 LYS A 4 21.559 2.785 -0.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 20.958 2.928 -2.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 21.679 4.455 -2.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 22.540 3.191 -3.377 1.00 0.00 H new ATOM 79 N PRO A 5 25.733 0.463 -1.740 1.00 0.00 N ATOM 80 CA PRO A 5 24.894 -0.734 -1.784 1.00 0.00 C ATOM 81 C PRO A 5 23.827 -0.742 -0.688 1.00 0.00 C ATOM 82 O PRO A 5 24.141 -0.644 0.496 1.00 0.00 O ATOM 83 CB PRO A 5 25.897 -1.875 -1.542 1.00 0.00 C ATOM 84 CG PRO A 5 27.214 -1.224 -1.227 1.00 0.00 C ATOM 85 CD PRO A 5 26.926 0.221 -0.936 1.00 0.00 C ATOM 0 HA PRO A 5 24.345 -0.808 -2.723 1.00 0.00 H new ATOM 0 HB2 PRO A 5 25.571 -2.510 -0.718 1.00 0.00 H new ATOM 0 HB3 PRO A 5 25.980 -2.512 -2.422 1.00 0.00 H new ATOM 0 HG2 PRO A 5 27.687 -1.704 -0.370 1.00 0.00 H new ATOM 0 HG3 PRO A 5 27.903 -1.319 -2.066 1.00 0.00 H new ATOM 0 HD2 PRO A 5 26.745 0.395 0.125 1.00 0.00 H new ATOM 0 HD3 PRO A 5 27.753 0.868 -1.228 1.00 0.00 H new ATOM 93 N GLU A 6 22.565 -0.850 -1.084 1.00 0.00 N ATOM 94 CA GLU A 6 21.469 -0.903 -0.121 1.00 0.00 C ATOM 95 C GLU A 6 21.185 -2.337 0.326 1.00 0.00 C ATOM 96 O GLU A 6 20.658 -2.563 1.417 1.00 0.00 O ATOM 97 CB GLU A 6 20.194 -0.283 -0.702 1.00 0.00 C ATOM 98 CG GLU A 6 19.964 -0.590 -2.173 1.00 0.00 C ATOM 99 CD GLU A 6 20.569 0.458 -3.081 1.00 0.00 C ATOM 100 OE1 GLU A 6 19.954 1.533 -3.254 1.00 0.00 O ATOM 101 OE2 GLU A 6 21.674 0.223 -3.600 1.00 0.00 O ATOM 0 H GLU A 6 22.274 -0.902 -2.060 1.00 0.00 H new ATOM 0 HA GLU A 6 21.780 -0.324 0.748 1.00 0.00 H new ATOM 0 HB2 GLU A 6 19.337 -0.639 -0.130 1.00 0.00 H new ATOM 0 HB3 GLU A 6 20.237 0.798 -0.571 1.00 0.00 H new ATOM 0 HG2 GLU A 6 20.393 -1.564 -2.410 1.00 0.00 H new ATOM 0 HG3 GLU A 6 18.893 -0.658 -2.364 1.00 0.00 H new ATOM 108 N ALA A 7 21.527 -3.306 -0.519 1.00 0.00 N ATOM 109 CA ALA A 7 21.280 -4.710 -0.204 1.00 0.00 C ATOM 110 C ALA A 7 22.181 -5.629 -1.018 1.00 0.00 C ATOM 111 O ALA A 7 22.536 -5.317 -2.156 1.00 0.00 O ATOM 112 CB ALA A 7 19.823 -5.067 -0.445 1.00 0.00 C ATOM 0 H ALA A 7 21.973 -3.146 -1.422 1.00 0.00 H new ATOM 0 HA ALA A 7 21.510 -4.853 0.852 1.00 0.00 H new ATOM 0 HB1 ALA A 7 19.661 -6.118 -0.204 1.00 0.00 H new ATOM 0 HB2 ALA A 7 19.187 -4.448 0.187 1.00 0.00 H new ATOM 0 HB3 ALA A 7 19.574 -4.892 -1.492 1.00 0.00 H new ATOM 118 N PRO A 8 22.570 -6.775 -0.437 1.00 0.00 N ATOM 119 CA PRO A 8 23.409 -7.755 -1.104 1.00 0.00 C ATOM 120 C PRO A 8 22.597 -8.810 -1.856 1.00 0.00 C ATOM 121 O PRO A 8 23.119 -9.499 -2.733 1.00 0.00 O ATOM 122 CB PRO A 8 24.171 -8.385 0.061 1.00 0.00 C ATOM 123 CG PRO A 8 23.279 -8.237 1.257 1.00 0.00 C ATOM 124 CD PRO A 8 22.235 -7.197 0.932 1.00 0.00 C ATOM 0 HA PRO A 8 24.047 -7.308 -1.867 1.00 0.00 H new ATOM 0 HB2 PRO A 8 24.390 -9.434 -0.136 1.00 0.00 H new ATOM 0 HB3 PRO A 8 25.126 -7.884 0.221 1.00 0.00 H new ATOM 0 HG2 PRO A 8 22.807 -9.189 1.500 1.00 0.00 H new ATOM 0 HG3 PRO A 8 23.858 -7.936 2.130 1.00 0.00 H new ATOM 0 HD2 PRO A 8 21.228 -7.611 0.987 1.00 0.00 H new ATOM 0 HD3 PRO A 8 22.274 -6.360 1.629 1.00 0.00 H new ATOM 132 N GLY A 9 21.321 -8.933 -1.516 1.00 0.00 N ATOM 133 CA GLY A 9 20.475 -9.920 -2.141 1.00 0.00 C ATOM 134 C GLY A 9 19.351 -10.323 -1.220 1.00 0.00 C ATOM 135 O GLY A 9 18.729 -9.465 -0.591 1.00 0.00 O ATOM 0 H GLY A 9 20.857 -8.359 -0.812 1.00 0.00 H new ATOM 0 HA2 GLY A 9 20.065 -9.520 -3.068 1.00 0.00 H new ATOM 0 HA3 GLY A 9 21.066 -10.797 -2.406 1.00 0.00 H new ATOM 139 N GLU A 10 19.099 -11.614 -1.115 1.00 0.00 N ATOM 140 CA GLU A 10 18.077 -12.107 -0.210 1.00 0.00 C ATOM 141 C GLU A 10 18.716 -12.746 1.016 1.00 0.00 C ATOM 142 O GLU A 10 18.921 -12.084 2.033 1.00 0.00 O ATOM 143 CB GLU A 10 17.169 -13.112 -0.914 1.00 0.00 C ATOM 144 CG GLU A 10 16.056 -12.468 -1.725 1.00 0.00 C ATOM 145 CD GLU A 10 14.680 -12.903 -1.266 1.00 0.00 C ATOM 146 OE1 GLU A 10 14.495 -14.103 -0.968 1.00 0.00 O ATOM 147 OE2 GLU A 10 13.775 -12.049 -1.211 1.00 0.00 O ATOM 0 H GLU A 10 19.586 -12.338 -1.643 1.00 0.00 H new ATOM 0 HA GLU A 10 17.470 -11.260 0.111 1.00 0.00 H new ATOM 0 HB2 GLU A 10 17.774 -13.734 -1.574 1.00 0.00 H new ATOM 0 HB3 GLU A 10 16.727 -13.773 -0.169 1.00 0.00 H new ATOM 0 HG2 GLU A 10 16.135 -11.384 -1.648 1.00 0.00 H new ATOM 0 HG3 GLU A 10 16.182 -12.723 -2.777 1.00 0.00 H new ATOM 154 N ASP A 11 19.043 -14.028 0.905 1.00 0.00 N ATOM 155 CA ASP A 11 19.686 -14.759 1.991 1.00 0.00 C ATOM 156 C ASP A 11 21.174 -14.426 2.037 1.00 0.00 C ATOM 157 O ASP A 11 22.032 -15.269 1.767 1.00 0.00 O ATOM 158 CB ASP A 11 19.482 -16.261 1.791 1.00 0.00 C ATOM 159 CG ASP A 11 19.906 -17.090 2.988 1.00 0.00 C ATOM 160 OD1 ASP A 11 20.247 -16.511 4.042 1.00 0.00 O ATOM 161 OD2 ASP A 11 19.895 -18.333 2.875 1.00 0.00 O ATOM 0 H ASP A 11 18.872 -14.586 0.068 1.00 0.00 H new ATOM 0 HA ASP A 11 19.236 -14.464 2.939 1.00 0.00 H new ATOM 0 HB2 ASP A 11 18.430 -16.453 1.580 1.00 0.00 H new ATOM 0 HB3 ASP A 11 20.047 -16.584 0.916 1.00 0.00 H new ATOM 166 N ALA A 12 21.467 -13.178 2.359 1.00 0.00 N ATOM 167 CA ALA A 12 22.829 -12.684 2.382 1.00 0.00 C ATOM 168 C ALA A 12 23.135 -12.026 3.716 1.00 0.00 C ATOM 169 O ALA A 12 23.753 -10.966 3.768 1.00 0.00 O ATOM 170 CB ALA A 12 23.036 -11.686 1.258 1.00 0.00 C ATOM 0 H ALA A 12 20.767 -12.481 2.611 1.00 0.00 H new ATOM 0 HA ALA A 12 23.506 -13.527 2.245 1.00 0.00 H new ATOM 0 HB1 ALA A 12 24.062 -11.319 1.282 1.00 0.00 H new ATOM 0 HB2 ALA A 12 22.846 -12.172 0.301 1.00 0.00 H new ATOM 0 HB3 ALA A 12 22.349 -10.849 1.383 1.00 0.00 H new ATOM 176 N SER A 13 22.682 -12.656 4.788 1.00 0.00 N ATOM 177 CA SER A 13 22.842 -12.117 6.132 1.00 0.00 C ATOM 178 C SER A 13 24.313 -11.859 6.508 1.00 0.00 C ATOM 179 O SER A 13 24.637 -10.770 6.978 1.00 0.00 O ATOM 180 CB SER A 13 22.186 -13.062 7.140 1.00 0.00 C ATOM 181 OG SER A 13 21.549 -14.144 6.471 1.00 0.00 O ATOM 0 H SER A 13 22.195 -13.552 4.753 1.00 0.00 H new ATOM 0 HA SER A 13 22.349 -11.145 6.155 1.00 0.00 H new ATOM 0 HB2 SER A 13 22.938 -13.446 7.829 1.00 0.00 H new ATOM 0 HB3 SER A 13 21.456 -12.516 7.737 1.00 0.00 H new ATOM 0 HG SER A 13 21.136 -14.739 7.131 1.00 0.00 H new ATOM 187 N PRO A 14 25.226 -12.843 6.334 1.00 0.00 N ATOM 188 CA PRO A 14 26.608 -12.697 6.761 1.00 0.00 C ATOM 189 C PRO A 14 27.547 -12.129 5.694 1.00 0.00 C ATOM 190 O PRO A 14 27.636 -10.917 5.534 1.00 0.00 O ATOM 191 CB PRO A 14 27.008 -14.134 7.135 1.00 0.00 C ATOM 192 CG PRO A 14 25.917 -15.029 6.619 1.00 0.00 C ATOM 193 CD PRO A 14 25.007 -14.178 5.777 1.00 0.00 C ATOM 0 HA PRO A 14 26.692 -11.975 7.574 1.00 0.00 H new ATOM 0 HB2 PRO A 14 27.968 -14.397 6.691 1.00 0.00 H new ATOM 0 HB3 PRO A 14 27.117 -14.238 8.215 1.00 0.00 H new ATOM 0 HG2 PRO A 14 26.335 -15.845 6.030 1.00 0.00 H new ATOM 0 HG3 PRO A 14 25.367 -15.481 7.444 1.00 0.00 H new ATOM 0 HD2 PRO A 14 25.268 -14.226 4.720 1.00 0.00 H new ATOM 0 HD3 PRO A 14 23.966 -14.488 5.862 1.00 0.00 H new ATOM 201 N GLU A 15 28.227 -13.008 4.962 1.00 0.00 N ATOM 202 CA GLU A 15 29.367 -12.613 4.136 1.00 0.00 C ATOM 203 C GLU A 15 29.000 -11.587 3.077 1.00 0.00 C ATOM 204 O GLU A 15 29.731 -10.631 2.861 1.00 0.00 O ATOM 205 CB GLU A 15 29.999 -13.841 3.481 1.00 0.00 C ATOM 206 CG GLU A 15 31.493 -13.956 3.734 1.00 0.00 C ATOM 207 CD GLU A 15 32.273 -12.821 3.110 1.00 0.00 C ATOM 208 OE1 GLU A 15 32.638 -12.939 1.919 1.00 0.00 O ATOM 209 OE2 GLU A 15 32.515 -11.809 3.797 1.00 0.00 O ATOM 0 H GLU A 15 28.008 -14.003 4.924 1.00 0.00 H new ATOM 0 HA GLU A 15 30.089 -12.140 4.802 1.00 0.00 H new ATOM 0 HB2 GLU A 15 29.504 -14.738 3.854 1.00 0.00 H new ATOM 0 HB3 GLU A 15 29.822 -13.803 2.406 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.677 -13.972 4.808 1.00 0.00 H new ATOM 0 HG3 GLU A 15 31.854 -14.904 3.335 1.00 0.00 H new ATOM 216 N GLU A 16 27.871 -11.773 2.427 1.00 0.00 N ATOM 217 CA GLU A 16 27.453 -10.860 1.374 1.00 0.00 C ATOM 218 C GLU A 16 27.086 -9.496 1.953 1.00 0.00 C ATOM 219 O GLU A 16 27.377 -8.451 1.352 1.00 0.00 O ATOM 220 CB GLU A 16 26.274 -11.437 0.600 1.00 0.00 C ATOM 221 CG GLU A 16 26.656 -12.545 -0.367 1.00 0.00 C ATOM 222 CD GLU A 16 26.370 -13.923 0.188 1.00 0.00 C ATOM 223 OE1 GLU A 16 27.178 -14.426 0.999 1.00 0.00 O ATOM 224 OE2 GLU A 16 25.334 -14.510 -0.180 1.00 0.00 O ATOM 0 H GLU A 16 27.226 -12.543 2.605 1.00 0.00 H new ATOM 0 HA GLU A 16 28.290 -10.730 0.688 1.00 0.00 H new ATOM 0 HB2 GLU A 16 25.541 -11.823 1.308 1.00 0.00 H new ATOM 0 HB3 GLU A 16 25.789 -10.634 0.044 1.00 0.00 H new ATOM 0 HG2 GLU A 16 26.109 -12.412 -1.301 1.00 0.00 H new ATOM 0 HG3 GLU A 16 27.717 -12.466 -0.605 1.00 0.00 H new ATOM 231 N LEU A 17 26.470 -9.496 3.134 1.00 0.00 N ATOM 232 CA LEU A 17 26.123 -8.246 3.780 1.00 0.00 C ATOM 233 C LEU A 17 27.390 -7.591 4.284 1.00 0.00 C ATOM 234 O LEU A 17 27.577 -6.394 4.124 1.00 0.00 O ATOM 235 CB LEU A 17 25.142 -8.469 4.931 1.00 0.00 C ATOM 236 CG LEU A 17 24.196 -7.302 5.212 1.00 0.00 C ATOM 237 CD1 LEU A 17 22.746 -7.744 5.082 1.00 0.00 C ATOM 238 CD2 LEU A 17 24.458 -6.725 6.595 1.00 0.00 C ATOM 0 H LEU A 17 26.207 -10.336 3.650 1.00 0.00 H new ATOM 0 HA LEU A 17 25.631 -7.596 3.056 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.546 -9.355 4.713 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.711 -8.682 5.836 1.00 0.00 H new ATOM 0 HG LEU A 17 24.383 -6.523 4.473 1.00 0.00 H new ATOM 0 HD11 LEU A 17 22.088 -6.899 5.286 1.00 0.00 H new ATOM 0 HD12 LEU A 17 22.566 -8.108 4.071 1.00 0.00 H new ATOM 0 HD13 LEU A 17 22.543 -8.542 5.796 1.00 0.00 H new ATOM 0 HD21 LEU A 17 23.776 -5.895 6.778 1.00 0.00 H new ATOM 0 HD22 LEU A 17 24.300 -7.498 7.347 1.00 0.00 H new ATOM 0 HD23 LEU A 17 25.486 -6.368 6.652 1.00 0.00 H new ATOM 250 N ASN A 18 28.270 -8.407 4.861 1.00 0.00 N ATOM 251 CA ASN A 18 29.589 -7.958 5.300 1.00 0.00 C ATOM 252 C ASN A 18 30.368 -7.386 4.124 1.00 0.00 C ATOM 253 O ASN A 18 31.088 -6.393 4.261 1.00 0.00 O ATOM 254 CB ASN A 18 30.368 -9.127 5.918 1.00 0.00 C ATOM 255 CG ASN A 18 31.850 -8.837 6.080 1.00 0.00 C ATOM 256 OD1 ASN A 18 32.241 -7.910 6.788 1.00 0.00 O ATOM 257 ND2 ASN A 18 32.690 -9.636 5.433 1.00 0.00 N ATOM 0 H ASN A 18 28.089 -9.395 5.037 1.00 0.00 H new ATOM 0 HA ASN A 18 29.458 -7.180 6.052 1.00 0.00 H new ATOM 0 HB2 ASN A 18 29.942 -9.365 6.893 1.00 0.00 H new ATOM 0 HB3 ASN A 18 30.243 -10.010 5.292 1.00 0.00 H new ATOM 0 HD21 ASN A 18 33.696 -9.491 5.514 1.00 0.00 H new ATOM 0 HD22 ASN A 18 32.329 -10.395 4.855 1.00 0.00 H new ATOM 264 N ARG A 19 30.210 -8.019 2.967 1.00 0.00 N ATOM 265 CA ARG A 19 30.862 -7.567 1.750 1.00 0.00 C ATOM 266 C ARG A 19 30.489 -6.122 1.445 1.00 0.00 C ATOM 267 O ARG A 19 31.351 -5.237 1.466 1.00 0.00 O ATOM 268 CB ARG A 19 30.489 -8.467 0.571 1.00 0.00 C ATOM 269 CG ARG A 19 31.575 -9.463 0.175 1.00 0.00 C ATOM 270 CD ARG A 19 32.646 -9.622 1.250 1.00 0.00 C ATOM 271 NE ARG A 19 33.891 -10.161 0.701 1.00 0.00 N ATOM 272 CZ ARG A 19 35.077 -10.061 1.296 1.00 0.00 C ATOM 273 NH1 ARG A 19 35.184 -9.463 2.476 1.00 0.00 N ATOM 274 NH2 ARG A 19 36.147 -10.569 0.705 1.00 0.00 N ATOM 0 H ARG A 19 29.632 -8.851 2.849 1.00 0.00 H new ATOM 0 HA ARG A 19 31.940 -7.623 1.903 1.00 0.00 H new ATOM 0 HB2 ARG A 19 29.582 -9.017 0.821 1.00 0.00 H new ATOM 0 HB3 ARG A 19 30.255 -7.841 -0.290 1.00 0.00 H new ATOM 0 HG2 ARG A 19 31.118 -10.433 -0.024 1.00 0.00 H new ATOM 0 HG3 ARG A 19 32.043 -9.135 -0.753 1.00 0.00 H new ATOM 0 HD2 ARG A 19 32.842 -8.655 1.714 1.00 0.00 H new ATOM 0 HD3 ARG A 19 32.278 -10.283 2.035 1.00 0.00 H new ATOM 0 HE ARG A 19 33.847 -10.645 -0.196 1.00 0.00 H new ATOM 0 HH11 ARG A 19 34.355 -9.078 2.930 1.00 0.00 H new ATOM 0 HH12 ARG A 19 36.095 -9.388 2.929 1.00 0.00 H new ATOM 0 HH21 ARG A 19 36.058 -11.033 -0.199 1.00 0.00 H new ATOM 0 HH22 ARG A 19 37.060 -10.497 1.154 1.00 0.00 H new ATOM 288 N TYR A 20 29.204 -5.873 1.197 1.00 0.00 N ATOM 289 CA TYR A 20 28.755 -4.517 0.894 1.00 0.00 C ATOM 290 C TYR A 20 28.982 -3.607 2.095 1.00 0.00 C ATOM 291 O TYR A 20 29.241 -2.412 1.943 1.00 0.00 O ATOM 292 CB TYR A 20 27.278 -4.506 0.420 1.00 0.00 C ATOM 293 CG TYR A 20 26.202 -4.292 1.485 1.00 0.00 C ATOM 294 CD1 TYR A 20 26.109 -3.110 2.220 1.00 0.00 C ATOM 295 CD2 TYR A 20 25.257 -5.276 1.728 1.00 0.00 C ATOM 296 CE1 TYR A 20 25.112 -2.926 3.161 1.00 0.00 C ATOM 297 CE2 TYR A 20 24.260 -5.097 2.668 1.00 0.00 C ATOM 298 CZ TYR A 20 24.193 -3.924 3.381 1.00 0.00 C ATOM 299 OH TYR A 20 23.198 -3.747 4.315 1.00 0.00 O ATOM 0 H TYR A 20 28.468 -6.579 1.200 1.00 0.00 H new ATOM 0 HA TYR A 20 29.349 -4.128 0.067 1.00 0.00 H new ATOM 0 HB2 TYR A 20 27.170 -3.723 -0.331 1.00 0.00 H new ATOM 0 HB3 TYR A 20 27.076 -5.455 -0.078 1.00 0.00 H new ATOM 0 HD1 TYR A 20 26.829 -2.323 2.051 1.00 0.00 H new ATOM 0 HD2 TYR A 20 25.301 -6.201 1.172 1.00 0.00 H new ATOM 0 HE1 TYR A 20 25.056 -2.003 3.720 1.00 0.00 H new ATOM 0 HE2 TYR A 20 23.534 -5.878 2.842 1.00 0.00 H new ATOM 0 HH TYR A 20 22.632 -4.547 4.346 1.00 0.00 H new ATOM 309 N TYR A 21 28.901 -4.191 3.282 1.00 0.00 N ATOM 310 CA TYR A 21 29.058 -3.465 4.530 1.00 0.00 C ATOM 311 C TYR A 21 30.396 -2.759 4.609 1.00 0.00 C ATOM 312 O TYR A 21 30.466 -1.532 4.669 1.00 0.00 O ATOM 313 CB TYR A 21 28.942 -4.425 5.704 1.00 0.00 C ATOM 314 CG TYR A 21 28.240 -3.828 6.881 1.00 0.00 C ATOM 315 CD1 TYR A 21 26.861 -3.720 6.898 1.00 0.00 C ATOM 316 CD2 TYR A 21 28.954 -3.364 7.972 1.00 0.00 C ATOM 317 CE1 TYR A 21 26.206 -3.168 7.970 1.00 0.00 C ATOM 318 CE2 TYR A 21 28.312 -2.809 9.052 1.00 0.00 C ATOM 319 CZ TYR A 21 26.935 -2.711 9.050 1.00 0.00 C ATOM 320 OH TYR A 21 26.294 -2.153 10.131 1.00 0.00 O ATOM 0 H TYR A 21 28.723 -5.188 3.405 1.00 0.00 H new ATOM 0 HA TYR A 21 28.269 -2.714 4.570 1.00 0.00 H new ATOM 0 HB2 TYR A 21 28.406 -5.319 5.384 1.00 0.00 H new ATOM 0 HB3 TYR A 21 29.940 -4.743 6.006 1.00 0.00 H new ATOM 0 HD1 TYR A 21 26.290 -4.076 6.053 1.00 0.00 H new ATOM 0 HD2 TYR A 21 30.031 -3.439 7.974 1.00 0.00 H new ATOM 0 HE1 TYR A 21 25.129 -3.092 7.969 1.00 0.00 H new ATOM 0 HE2 TYR A 21 28.881 -2.451 9.898 1.00 0.00 H new ATOM 0 HH TYR A 21 26.956 -1.886 10.802 1.00 0.00 H new ATOM 330 N ALA A 22 31.459 -3.547 4.617 1.00 0.00 N ATOM 331 CA ALA A 22 32.796 -3.009 4.778 1.00 0.00 C ATOM 332 C ALA A 22 33.226 -2.232 3.537 1.00 0.00 C ATOM 333 O ALA A 22 34.055 -1.328 3.624 1.00 0.00 O ATOM 334 CB ALA A 22 33.775 -4.123 5.107 1.00 0.00 C ATOM 0 H ALA A 22 31.420 -4.561 4.514 1.00 0.00 H new ATOM 0 HA ALA A 22 32.791 -2.307 5.612 1.00 0.00 H new ATOM 0 HB1 ALA A 22 34.775 -3.705 5.225 1.00 0.00 H new ATOM 0 HB2 ALA A 22 33.473 -4.610 6.034 1.00 0.00 H new ATOM 0 HB3 ALA A 22 33.780 -4.853 4.298 1.00 0.00 H new ATOM 340 N SER A 23 32.650 -2.572 2.386 1.00 0.00 N ATOM 341 CA SER A 23 32.914 -1.819 1.166 1.00 0.00 C ATOM 342 C SER A 23 32.318 -0.412 1.260 1.00 0.00 C ATOM 343 O SER A 23 32.936 0.559 0.827 1.00 0.00 O ATOM 344 CB SER A 23 32.348 -2.551 -0.053 1.00 0.00 C ATOM 345 OG SER A 23 32.884 -3.861 -0.154 1.00 0.00 O ATOM 0 H SER A 23 32.005 -3.355 2.274 1.00 0.00 H new ATOM 0 HA SER A 23 33.994 -1.732 1.049 1.00 0.00 H new ATOM 0 HB2 SER A 23 31.262 -2.603 0.022 1.00 0.00 H new ATOM 0 HB3 SER A 23 32.578 -1.989 -0.958 1.00 0.00 H new ATOM 0 HG SER A 23 32.522 -4.419 0.566 1.00 0.00 H new ATOM 351 N LEU A 24 31.131 -0.306 1.855 1.00 0.00 N ATOM 352 CA LEU A 24 30.432 0.962 1.968 1.00 0.00 C ATOM 353 C LEU A 24 30.920 1.733 3.181 1.00 0.00 C ATOM 354 O LEU A 24 30.815 2.949 3.228 1.00 0.00 O ATOM 355 CB LEU A 24 28.912 0.736 2.037 1.00 0.00 C ATOM 356 CG LEU A 24 28.225 1.159 3.340 1.00 0.00 C ATOM 357 CD1 LEU A 24 27.217 2.266 3.073 1.00 0.00 C ATOM 358 CD2 LEU A 24 27.545 -0.033 3.993 1.00 0.00 C ATOM 0 H LEU A 24 30.634 -1.095 2.268 1.00 0.00 H new ATOM 0 HA LEU A 24 30.647 1.556 1.080 1.00 0.00 H new ATOM 0 HB2 LEU A 24 28.447 1.277 1.213 1.00 0.00 H new ATOM 0 HB3 LEU A 24 28.715 -0.324 1.874 1.00 0.00 H new ATOM 0 HG LEU A 24 28.984 1.540 4.023 1.00 0.00 H new ATOM 0 HD11 LEU A 24 26.738 2.555 4.008 1.00 0.00 H new ATOM 0 HD12 LEU A 24 27.728 3.128 2.646 1.00 0.00 H new ATOM 0 HD13 LEU A 24 26.461 1.909 2.373 1.00 0.00 H new ATOM 0 HD21 LEU A 24 27.062 0.285 4.917 1.00 0.00 H new ATOM 0 HD22 LEU A 24 26.796 -0.442 3.314 1.00 0.00 H new ATOM 0 HD23 LEU A 24 28.288 -0.798 4.217 1.00 0.00 H new ATOM 370 N ARG A 25 31.449 1.021 4.165 1.00 0.00 N ATOM 371 CA ARG A 25 32.046 1.670 5.323 1.00 0.00 C ATOM 372 C ARG A 25 33.381 2.292 4.921 1.00 0.00 C ATOM 373 O ARG A 25 33.686 3.430 5.284 1.00 0.00 O ATOM 374 CB ARG A 25 32.239 0.672 6.470 1.00 0.00 C ATOM 375 CG ARG A 25 31.246 0.839 7.613 1.00 0.00 C ATOM 376 CD ARG A 25 29.820 0.951 7.100 1.00 0.00 C ATOM 377 NE ARG A 25 28.835 0.491 8.080 1.00 0.00 N ATOM 378 CZ ARG A 25 27.795 1.220 8.493 1.00 0.00 C ATOM 379 NH1 ARG A 25 27.627 2.456 8.040 1.00 0.00 N ATOM 380 NH2 ARG A 25 26.922 0.712 9.357 1.00 0.00 N ATOM 0 H ARG A 25 31.477 0.002 4.186 1.00 0.00 H new ATOM 0 HA ARG A 25 31.375 2.454 5.676 1.00 0.00 H new ATOM 0 HB2 ARG A 25 32.155 -0.340 6.075 1.00 0.00 H new ATOM 0 HB3 ARG A 25 33.250 0.778 6.863 1.00 0.00 H new ATOM 0 HG2 ARG A 25 31.324 -0.011 8.291 1.00 0.00 H new ATOM 0 HG3 ARG A 25 31.498 1.730 8.188 1.00 0.00 H new ATOM 0 HD2 ARG A 25 29.611 1.989 6.839 1.00 0.00 H new ATOM 0 HD3 ARG A 25 29.719 0.366 6.186 1.00 0.00 H new ATOM 0 HE ARG A 25 28.950 -0.444 8.472 1.00 0.00 H new ATOM 0 HH11 ARG A 25 28.293 2.850 7.375 1.00 0.00 H new ATOM 0 HH12 ARG A 25 26.832 3.011 8.356 1.00 0.00 H new ATOM 0 HH21 ARG A 25 27.045 -0.238 9.707 1.00 0.00 H new ATOM 0 HH22 ARG A 25 26.129 1.272 9.670 1.00 0.00 H new ATOM 394 N HIS A 26 34.159 1.543 4.149 1.00 0.00 N ATOM 395 CA HIS A 26 35.406 2.041 3.589 1.00 0.00 C ATOM 396 C HIS A 26 35.114 3.158 2.595 1.00 0.00 C ATOM 397 O HIS A 26 35.816 4.165 2.553 1.00 0.00 O ATOM 398 CB HIS A 26 36.157 0.899 2.897 1.00 0.00 C ATOM 399 CG HIS A 26 37.611 1.165 2.653 1.00 0.00 C ATOM 400 ND1 HIS A 26 38.588 0.950 3.598 1.00 0.00 N ATOM 401 CD2 HIS A 26 38.256 1.604 1.548 1.00 0.00 C ATOM 402 CE1 HIS A 26 39.766 1.243 3.086 1.00 0.00 C ATOM 403 NE2 HIS A 26 39.599 1.642 1.839 1.00 0.00 N ATOM 0 H HIS A 26 33.944 0.579 3.895 1.00 0.00 H new ATOM 0 HA HIS A 26 36.029 2.436 4.391 1.00 0.00 H new ATOM 0 HB2 HIS A 26 36.063 -0.001 3.505 1.00 0.00 H new ATOM 0 HB3 HIS A 26 35.674 0.690 1.942 1.00 0.00 H new ATOM 0 HD2 HIS A 26 37.799 1.875 0.608 1.00 0.00 H new ATOM 0 HE1 HIS A 26 40.712 1.169 3.602 1.00 0.00 H new ATOM 0 HE2 HIS A 26 40.340 1.930 1.200 1.00 0.00 H new ATOM 412 N TYR A 27 34.067 2.965 1.796 1.00 0.00 N ATOM 413 CA TYR A 27 33.634 3.970 0.830 1.00 0.00 C ATOM 414 C TYR A 27 33.206 5.239 1.549 1.00 0.00 C ATOM 415 O TYR A 27 33.738 6.315 1.293 1.00 0.00 O ATOM 416 CB TYR A 27 32.476 3.423 -0.020 1.00 0.00 C ATOM 417 CG TYR A 27 31.818 4.442 -0.934 1.00 0.00 C ATOM 418 CD1 TYR A 27 32.300 4.671 -2.216 1.00 0.00 C ATOM 419 CD2 TYR A 27 30.710 5.172 -0.512 1.00 0.00 C ATOM 420 CE1 TYR A 27 31.698 5.599 -3.053 1.00 0.00 C ATOM 421 CE2 TYR A 27 30.102 6.098 -1.341 1.00 0.00 C ATOM 422 CZ TYR A 27 30.599 6.311 -2.607 1.00 0.00 C ATOM 423 OH TYR A 27 29.996 7.240 -3.434 1.00 0.00 O ATOM 0 H TYR A 27 33.501 2.117 1.800 1.00 0.00 H new ATOM 0 HA TYR A 27 34.470 4.207 0.172 1.00 0.00 H new ATOM 0 HB2 TYR A 27 32.848 2.598 -0.628 1.00 0.00 H new ATOM 0 HB3 TYR A 27 31.718 3.011 0.646 1.00 0.00 H new ATOM 0 HD1 TYR A 27 33.158 4.117 -2.567 1.00 0.00 H new ATOM 0 HD2 TYR A 27 30.318 5.012 0.481 1.00 0.00 H new ATOM 0 HE1 TYR A 27 32.085 5.765 -4.047 1.00 0.00 H new ATOM 0 HE2 TYR A 27 29.241 6.651 -0.996 1.00 0.00 H new ATOM 0 HH TYR A 27 29.238 7.650 -2.968 1.00 0.00 H new ATOM 433 N LEU A 28 32.249 5.097 2.461 1.00 0.00 N ATOM 434 CA LEU A 28 31.689 6.240 3.180 1.00 0.00 C ATOM 435 C LEU A 28 32.774 7.070 3.859 1.00 0.00 C ATOM 436 O LEU A 28 32.781 8.297 3.756 1.00 0.00 O ATOM 437 CB LEU A 28 30.675 5.771 4.226 1.00 0.00 C ATOM 438 CG LEU A 28 29.229 6.217 3.990 1.00 0.00 C ATOM 439 CD1 LEU A 28 29.107 7.730 4.093 1.00 0.00 C ATOM 440 CD2 LEU A 28 28.735 5.735 2.632 1.00 0.00 C ATOM 0 H LEU A 28 31.843 4.198 2.721 1.00 0.00 H new ATOM 0 HA LEU A 28 31.190 6.870 2.444 1.00 0.00 H new ATOM 0 HB2 LEU A 28 30.699 4.682 4.267 1.00 0.00 H new ATOM 0 HB3 LEU A 28 30.994 6.134 5.203 1.00 0.00 H new ATOM 0 HG LEU A 28 28.605 5.770 4.764 1.00 0.00 H new ATOM 0 HD11 LEU A 28 28.071 8.024 3.922 1.00 0.00 H new ATOM 0 HD12 LEU A 28 29.416 8.053 5.087 1.00 0.00 H new ATOM 0 HD13 LEU A 28 29.746 8.198 3.344 1.00 0.00 H new ATOM 0 HD21 LEU A 28 27.706 6.061 2.482 1.00 0.00 H new ATOM 0 HD22 LEU A 28 29.366 6.152 1.847 1.00 0.00 H new ATOM 0 HD23 LEU A 28 28.779 4.647 2.594 1.00 0.00 H new ATOM 452 N ASN A 29 33.688 6.403 4.545 1.00 0.00 N ATOM 453 CA ASN A 29 34.732 7.097 5.290 1.00 0.00 C ATOM 454 C ASN A 29 35.716 7.802 4.357 1.00 0.00 C ATOM 455 O ASN A 29 35.951 9.004 4.488 1.00 0.00 O ATOM 456 CB ASN A 29 35.478 6.115 6.200 1.00 0.00 C ATOM 457 CG ASN A 29 36.672 6.745 6.888 1.00 0.00 C ATOM 458 OD1 ASN A 29 37.818 6.442 6.564 1.00 0.00 O ATOM 459 ND2 ASN A 29 36.416 7.620 7.847 1.00 0.00 N ATOM 0 H ASN A 29 33.730 5.386 4.603 1.00 0.00 H new ATOM 0 HA ASN A 29 34.250 7.859 5.903 1.00 0.00 H new ATOM 0 HB2 ASN A 29 34.791 5.731 6.954 1.00 0.00 H new ATOM 0 HB3 ASN A 29 35.813 5.262 5.610 1.00 0.00 H new ATOM 0 HD21 ASN A 29 37.184 8.069 8.346 1.00 0.00 H new ATOM 0 HD22 ASN A 29 35.451 7.846 8.087 1.00 0.00 H new ATOM 466 N LEU A 30 36.257 7.062 3.395 1.00 0.00 N ATOM 467 CA LEU A 30 37.314 7.581 2.532 1.00 0.00 C ATOM 468 C LEU A 30 36.788 8.594 1.517 1.00 0.00 C ATOM 469 O LEU A 30 37.522 9.482 1.086 1.00 0.00 O ATOM 470 CB LEU A 30 38.018 6.436 1.805 1.00 0.00 C ATOM 471 CG LEU A 30 39.181 5.786 2.568 1.00 0.00 C ATOM 472 CD1 LEU A 30 40.145 5.120 1.598 1.00 0.00 C ATOM 473 CD2 LEU A 30 39.917 6.812 3.428 1.00 0.00 C ATOM 0 H LEU A 30 35.982 6.101 3.193 1.00 0.00 H new ATOM 0 HA LEU A 30 38.026 8.098 3.175 1.00 0.00 H new ATOM 0 HB2 LEU A 30 37.281 5.666 1.576 1.00 0.00 H new ATOM 0 HB3 LEU A 30 38.395 6.810 0.853 1.00 0.00 H new ATOM 0 HG LEU A 30 38.767 5.025 3.230 1.00 0.00 H new ATOM 0 HD11 LEU A 30 40.964 4.664 2.154 1.00 0.00 H new ATOM 0 HD12 LEU A 30 39.619 4.352 1.032 1.00 0.00 H new ATOM 0 HD13 LEU A 30 40.544 5.867 0.912 1.00 0.00 H new ATOM 0 HD21 LEU A 30 40.735 6.323 3.957 1.00 0.00 H new ATOM 0 HD22 LEU A 30 40.316 7.601 2.791 1.00 0.00 H new ATOM 0 HD23 LEU A 30 39.225 7.244 4.151 1.00 0.00 H new ATOM 485 N VAL A 31 35.529 8.463 1.123 1.00 0.00 N ATOM 486 CA VAL A 31 34.946 9.384 0.153 1.00 0.00 C ATOM 487 C VAL A 31 34.634 10.728 0.802 1.00 0.00 C ATOM 488 O VAL A 31 34.985 11.781 0.267 1.00 0.00 O ATOM 489 CB VAL A 31 33.674 8.795 -0.498 1.00 0.00 C ATOM 490 CG1 VAL A 31 32.801 9.881 -1.112 1.00 0.00 C ATOM 491 CG2 VAL A 31 34.057 7.767 -1.550 1.00 0.00 C ATOM 0 H VAL A 31 34.896 7.736 1.455 1.00 0.00 H new ATOM 0 HA VAL A 31 35.684 9.538 -0.634 1.00 0.00 H new ATOM 0 HB VAL A 31 33.091 8.310 0.285 1.00 0.00 H new ATOM 0 HG11 VAL A 31 31.917 9.427 -1.560 1.00 0.00 H new ATOM 0 HG12 VAL A 31 32.495 10.584 -0.337 1.00 0.00 H new ATOM 0 HG13 VAL A 31 33.365 10.411 -1.880 1.00 0.00 H new ATOM 0 HG21 VAL A 31 33.155 7.357 -2.004 1.00 0.00 H new ATOM 0 HG22 VAL A 31 34.666 8.243 -2.319 1.00 0.00 H new ATOM 0 HG23 VAL A 31 34.626 6.963 -1.083 1.00 0.00 H new ATOM 501 N THR A 32 33.989 10.690 1.960 1.00 0.00 N ATOM 502 CA THR A 32 33.671 11.909 2.691 1.00 0.00 C ATOM 503 C THR A 32 34.946 12.593 3.178 1.00 0.00 C ATOM 504 O THR A 32 35.166 13.777 2.918 1.00 0.00 O ATOM 505 CB THR A 32 32.747 11.614 3.882 1.00 0.00 C ATOM 506 OG1 THR A 32 31.733 10.683 3.480 1.00 0.00 O ATOM 507 CG2 THR A 32 32.095 12.885 4.401 1.00 0.00 C ATOM 0 H THR A 32 33.676 9.831 2.412 1.00 0.00 H new ATOM 0 HA THR A 32 33.150 12.579 2.007 1.00 0.00 H new ATOM 0 HB THR A 32 33.348 11.188 4.685 1.00 0.00 H new ATOM 0 HG1 THR A 32 31.984 9.781 3.768 1.00 0.00 H new ATOM 0 HG21 THR A 32 31.447 12.644 5.244 1.00 0.00 H new ATOM 0 HG22 THR A 32 32.866 13.584 4.725 1.00 0.00 H new ATOM 0 HG23 THR A 32 31.503 13.341 3.607 1.00 0.00 H new ATOM 515 N ARG A 33 35.799 11.840 3.855 1.00 0.00 N ATOM 516 CA ARG A 33 37.075 12.367 4.308 1.00 0.00 C ATOM 517 C ARG A 33 38.174 11.917 3.359 1.00 0.00 C ATOM 518 O ARG A 33 39.015 11.086 3.711 1.00 0.00 O ATOM 519 CB ARG A 33 37.379 11.894 5.730 1.00 0.00 C ATOM 520 CG ARG A 33 37.292 13.001 6.768 1.00 0.00 C ATOM 521 CD ARG A 33 38.675 13.480 7.173 1.00 0.00 C ATOM 522 NE ARG A 33 38.826 14.926 7.011 1.00 0.00 N ATOM 523 CZ ARG A 33 39.332 15.728 7.947 1.00 0.00 C ATOM 524 NH1 ARG A 33 39.714 15.231 9.120 1.00 0.00 N ATOM 525 NH2 ARG A 33 39.447 17.030 7.714 1.00 0.00 N ATOM 0 H ARG A 33 35.631 10.865 4.102 1.00 0.00 H new ATOM 0 HA ARG A 33 37.026 13.456 4.315 1.00 0.00 H new ATOM 0 HB2 ARG A 33 36.682 11.100 5.997 1.00 0.00 H new ATOM 0 HB3 ARG A 33 38.379 11.461 5.755 1.00 0.00 H new ATOM 0 HG2 ARG A 33 36.718 13.836 6.367 1.00 0.00 H new ATOM 0 HG3 ARG A 33 36.757 12.639 7.646 1.00 0.00 H new ATOM 0 HD2 ARG A 33 38.861 13.211 8.213 1.00 0.00 H new ATOM 0 HD3 ARG A 33 39.426 12.968 6.572 1.00 0.00 H new ATOM 0 HE ARG A 33 38.527 15.345 6.130 1.00 0.00 H new ATOM 0 HH11 ARG A 33 39.620 14.232 9.306 1.00 0.00 H new ATOM 0 HH12 ARG A 33 40.101 15.848 9.834 1.00 0.00 H new ATOM 0 HH21 ARG A 33 39.148 17.416 6.819 1.00 0.00 H new ATOM 0 HH22 ARG A 33 39.834 17.644 8.430 1.00 0.00 H new ATOM 539 N GLN A 34 38.154 12.457 2.146 1.00 0.00 N ATOM 540 CA GLN A 34 39.091 12.037 1.114 1.00 0.00 C ATOM 541 C GLN A 34 40.499 12.546 1.403 1.00 0.00 C ATOM 542 O GLN A 34 40.901 13.615 0.941 1.00 0.00 O ATOM 543 CB GLN A 34 38.628 12.494 -0.270 1.00 0.00 C ATOM 544 CG GLN A 34 39.478 11.930 -1.402 1.00 0.00 C ATOM 545 CD GLN A 34 38.743 10.918 -2.256 1.00 0.00 C ATOM 546 OE1 GLN A 34 38.991 10.812 -3.455 1.00 0.00 O ATOM 547 NE2 GLN A 34 37.851 10.152 -1.647 1.00 0.00 N ATOM 0 H GLN A 34 37.501 13.184 1.855 1.00 0.00 H new ATOM 0 HA GLN A 34 39.118 10.947 1.122 1.00 0.00 H new ATOM 0 HB2 GLN A 34 37.591 12.192 -0.417 1.00 0.00 H new ATOM 0 HB3 GLN A 34 38.652 13.583 -0.313 1.00 0.00 H new ATOM 0 HG2 GLN A 34 39.819 12.750 -2.035 1.00 0.00 H new ATOM 0 HG3 GLN A 34 40.368 11.462 -0.981 1.00 0.00 H new ATOM 0 HE21 GLN A 34 37.673 10.271 -0.650 1.00 0.00 H new ATOM 0 HE22 GLN A 34 37.342 9.443 -2.175 1.00 0.00 H new ATOM 556 N ARG A 35 41.230 11.774 2.189 1.00 0.00 N ATOM 557 CA ARG A 35 42.633 12.044 2.455 1.00 0.00 C ATOM 558 C ARG A 35 43.501 11.107 1.624 1.00 0.00 C ATOM 559 O ARG A 35 44.719 11.034 1.797 1.00 0.00 O ATOM 560 CB ARG A 35 42.933 11.872 3.945 1.00 0.00 C ATOM 561 CG ARG A 35 42.737 10.451 4.454 1.00 0.00 C ATOM 562 CD ARG A 35 42.645 10.410 5.972 1.00 0.00 C ATOM 563 NE ARG A 35 43.898 9.963 6.584 1.00 0.00 N ATOM 564 CZ ARG A 35 44.811 10.786 7.114 1.00 0.00 C ATOM 565 NH1 ARG A 35 44.621 12.103 7.098 1.00 0.00 N ATOM 566 NH2 ARG A 35 45.919 10.290 7.656 1.00 0.00 N ATOM 0 H ARG A 35 40.869 10.944 2.660 1.00 0.00 H new ATOM 0 HA ARG A 35 42.858 13.074 2.178 1.00 0.00 H new ATOM 0 HB2 ARG A 35 43.962 12.177 4.136 1.00 0.00 H new ATOM 0 HB3 ARG A 35 42.291 12.543 4.515 1.00 0.00 H new ATOM 0 HG2 ARG A 35 41.829 10.031 4.022 1.00 0.00 H new ATOM 0 HG3 ARG A 35 43.566 9.827 4.122 1.00 0.00 H new ATOM 0 HD2 ARG A 35 42.391 11.402 6.347 1.00 0.00 H new ATOM 0 HD3 ARG A 35 41.837 9.741 6.269 1.00 0.00 H new ATOM 0 HE ARG A 35 44.087 8.961 6.608 1.00 0.00 H new ATOM 0 HH11 ARG A 35 43.775 12.491 6.680 1.00 0.00 H new ATOM 0 HH12 ARG A 35 45.321 12.724 7.504 1.00 0.00 H new ATOM 0 HH21 ARG A 35 46.074 9.282 7.668 1.00 0.00 H new ATOM 0 HH22 ARG A 35 46.614 10.918 8.060 1.00 0.00 H new ATOM 580 N TYR A 36 42.845 10.393 0.715 1.00 0.00 N ATOM 581 CA TYR A 36 43.509 9.429 -0.150 1.00 0.00 C ATOM 582 C TYR A 36 44.160 10.131 -1.331 1.00 0.00 C ATOM 583 O TYR A 36 45.393 10.313 -1.312 1.00 0.00 O ATOM 584 CB TYR A 36 42.502 8.390 -0.646 1.00 0.00 C ATOM 585 CG TYR A 36 43.090 7.016 -0.876 1.00 0.00 C ATOM 586 CD1 TYR A 36 44.353 6.685 -0.401 1.00 0.00 C ATOM 587 CD2 TYR A 36 42.376 6.047 -1.566 1.00 0.00 C ATOM 588 CE1 TYR A 36 44.887 5.427 -0.610 1.00 0.00 C ATOM 589 CE2 TYR A 36 42.902 4.789 -1.778 1.00 0.00 C ATOM 590 CZ TYR A 36 44.157 4.483 -1.299 1.00 0.00 C ATOM 591 OH TYR A 36 44.681 3.229 -1.508 1.00 0.00 O ATOM 0 H TYR A 36 41.840 10.467 0.559 1.00 0.00 H new ATOM 0 HA TYR A 36 44.287 8.925 0.424 1.00 0.00 H new ATOM 0 HB2 TYR A 36 41.693 8.310 0.080 1.00 0.00 H new ATOM 0 HB3 TYR A 36 42.061 8.744 -1.577 1.00 0.00 H new ATOM 0 HD1 TYR A 36 44.927 7.422 0.140 1.00 0.00 H new ATOM 0 HD2 TYR A 36 41.392 6.281 -1.944 1.00 0.00 H new ATOM 0 HE1 TYR A 36 45.871 5.186 -0.235 1.00 0.00 H new ATOM 0 HE2 TYR A 36 42.332 4.047 -2.317 1.00 0.00 H new ATOM 0 HH TYR A 36 44.038 2.685 -2.009 1.00 0.00 H new HETATM 601 N NH2 A 37 43.385 10.527 -2.331 1.00 0.00 N TER 604 NH2 A 37