USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 319 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -131:sc= 0.0389 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.0688 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -54:sc= 0.674 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.0232 K(o=-0.023,f=-0.62) USER MOD Single : A 30 LYS NZ :NH3+ -127:sc= -0.0896 (180deg=-1.28!) USER MOD Single : A 32 GLN : amide:sc= -0.0129 K(o=-0.013,f=-0.9) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -54:sc= 0.805 USER MOD Single : A 39 LYS NZ :NH3+ 167:sc=-0.000198 (180deg=-0.062) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.833 -11.969 4.300 1.00 0.00 N ATOM 2 CA GLY A 1 11.399 -12.931 5.227 1.00 0.00 C ATOM 3 C GLY A 1 10.852 -14.329 5.017 1.00 0.00 C ATOM 4 O GLY A 1 10.447 -14.685 3.911 1.00 0.00 O ATOM 0 H1 GLY A 1 11.598 -11.415 3.865 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.304 -12.471 3.558 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.191 -11.331 4.811 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.483 -12.947 5.112 1.00 0.00 H new ATOM 0 HA3 GLY A 1 11.191 -12.612 6.248 1.00 0.00 H new ATOM 8 N SER A 2 10.841 -15.124 6.082 1.00 0.00 N ATOM 9 CA SER A 2 10.345 -16.493 6.009 1.00 0.00 C ATOM 10 C SER A 2 8.822 -16.515 5.920 1.00 0.00 C ATOM 11 O SER A 2 8.131 -16.600 6.935 1.00 0.00 O ATOM 12 CB SER A 2 10.807 -17.292 7.229 1.00 0.00 C ATOM 13 OG SER A 2 10.431 -18.654 7.119 1.00 0.00 O ATOM 0 H SER A 2 11.170 -14.843 7.006 1.00 0.00 H new ATOM 0 HA SER A 2 10.751 -16.952 5.108 1.00 0.00 H new ATOM 0 HB2 SER A 2 11.890 -17.217 7.328 1.00 0.00 H new ATOM 0 HB3 SER A 2 10.374 -16.864 8.133 1.00 0.00 H new ATOM 0 HG SER A 2 10.739 -19.143 7.910 1.00 0.00 H new ATOM 19 N SER A 3 8.305 -16.437 4.698 1.00 0.00 N ATOM 20 CA SER A 3 6.864 -16.444 4.475 1.00 0.00 C ATOM 21 C SER A 3 6.326 -17.871 4.441 1.00 0.00 C ATOM 22 O SER A 3 6.682 -18.660 3.567 1.00 0.00 O ATOM 23 CB SER A 3 6.526 -15.728 3.166 1.00 0.00 C ATOM 24 OG SER A 3 5.137 -15.465 3.072 1.00 0.00 O ATOM 0 H SER A 3 8.863 -16.368 3.847 1.00 0.00 H new ATOM 0 HA SER A 3 6.391 -15.916 5.303 1.00 0.00 H new ATOM 0 HB2 SER A 3 7.081 -14.792 3.106 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.841 -16.340 2.321 1.00 0.00 H new ATOM 0 HG SER A 3 4.947 -15.005 2.227 1.00 0.00 H new ATOM 30 N GLY A 4 5.465 -18.195 5.401 1.00 0.00 N ATOM 31 CA GLY A 4 4.892 -19.526 5.464 1.00 0.00 C ATOM 32 C GLY A 4 3.469 -19.520 5.988 1.00 0.00 C ATOM 33 O GLY A 4 2.515 -19.464 5.211 1.00 0.00 O ATOM 0 H GLY A 4 5.154 -17.559 6.136 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.908 -19.973 4.470 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.510 -20.154 6.106 1.00 0.00 H new ATOM 37 N SER A 5 3.325 -19.581 7.308 1.00 0.00 N ATOM 38 CA SER A 5 2.008 -19.588 7.933 1.00 0.00 C ATOM 39 C SER A 5 1.547 -18.167 8.245 1.00 0.00 C ATOM 40 O SER A 5 2.054 -17.527 9.167 1.00 0.00 O ATOM 41 CB SER A 5 2.034 -20.421 9.216 1.00 0.00 C ATOM 42 OG SER A 5 2.189 -21.799 8.926 1.00 0.00 O ATOM 0 H SER A 5 4.104 -19.626 7.965 1.00 0.00 H new ATOM 0 HA SER A 5 1.303 -20.035 7.232 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.852 -20.086 9.854 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.110 -20.265 9.773 1.00 0.00 H new ATOM 0 HG SER A 5 2.204 -22.310 9.762 1.00 0.00 H new ATOM 48 N SER A 6 0.583 -17.681 7.470 1.00 0.00 N ATOM 49 CA SER A 6 0.056 -16.334 7.660 1.00 0.00 C ATOM 50 C SER A 6 -1.424 -16.274 7.294 1.00 0.00 C ATOM 51 O SER A 6 -1.826 -16.706 6.215 1.00 0.00 O ATOM 52 CB SER A 6 0.844 -15.331 6.815 1.00 0.00 C ATOM 53 OG SER A 6 0.224 -14.057 6.827 1.00 0.00 O ATOM 0 H SER A 6 0.151 -18.199 6.705 1.00 0.00 H new ATOM 0 HA SER A 6 0.163 -16.073 8.713 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.861 -15.248 7.198 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.918 -15.693 5.790 1.00 0.00 H new ATOM 0 HG SER A 6 0.747 -13.433 6.281 1.00 0.00 H new ATOM 59 N GLY A 7 -2.230 -15.734 8.203 1.00 0.00 N ATOM 60 CA GLY A 7 -3.657 -15.626 7.958 1.00 0.00 C ATOM 61 C GLY A 7 -3.970 -14.912 6.658 1.00 0.00 C ATOM 62 O GLY A 7 -3.064 -14.501 5.932 1.00 0.00 O ATOM 0 H GLY A 7 -1.921 -15.370 9.104 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.095 -16.624 7.935 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.125 -15.091 8.784 1.00 0.00 H new ATOM 66 N THR A 8 -5.257 -14.765 6.361 1.00 0.00 N ATOM 67 CA THR A 8 -5.688 -14.098 5.139 1.00 0.00 C ATOM 68 C THR A 8 -6.458 -12.821 5.451 1.00 0.00 C ATOM 69 O THR A 8 -6.979 -12.651 6.553 1.00 0.00 O ATOM 70 CB THR A 8 -6.572 -15.020 4.278 1.00 0.00 C ATOM 71 OG1 THR A 8 -6.896 -14.374 3.042 1.00 0.00 O ATOM 72 CG2 THR A 8 -7.852 -15.385 5.015 1.00 0.00 C ATOM 0 H THR A 8 -6.019 -15.099 6.950 1.00 0.00 H new ATOM 0 HA THR A 8 -4.786 -13.847 4.581 1.00 0.00 H new ATOM 0 HB THR A 8 -6.015 -15.934 4.075 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.457 -14.967 2.500 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.460 -16.036 4.387 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.603 -15.903 5.942 1.00 0.00 H new ATOM 0 HG23 THR A 8 -8.411 -14.478 5.245 1.00 0.00 H new ATOM 80 N GLY A 9 -6.528 -11.923 4.473 1.00 0.00 N ATOM 81 CA GLY A 9 -7.238 -10.671 4.663 1.00 0.00 C ATOM 82 C GLY A 9 -6.859 -9.627 3.632 1.00 0.00 C ATOM 83 O GLY A 9 -6.153 -8.668 3.942 1.00 0.00 O ATOM 0 H GLY A 9 -6.106 -12.040 3.552 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.311 -10.854 4.612 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.027 -10.285 5.660 1.00 0.00 H new ATOM 87 N GLU A 10 -7.328 -9.814 2.402 1.00 0.00 N ATOM 88 CA GLU A 10 -7.031 -8.880 1.322 1.00 0.00 C ATOM 89 C GLU A 10 -7.758 -7.555 1.533 1.00 0.00 C ATOM 90 O GLU A 10 -8.941 -7.532 1.872 1.00 0.00 O ATOM 91 CB GLU A 10 -7.428 -9.484 -0.027 1.00 0.00 C ATOM 92 CG GLU A 10 -6.614 -8.952 -1.194 1.00 0.00 C ATOM 93 CD GLU A 10 -5.121 -8.995 -0.933 1.00 0.00 C ATOM 94 OE1 GLU A 10 -4.581 -10.108 -0.762 1.00 0.00 O ATOM 95 OE2 GLU A 10 -4.493 -7.916 -0.898 1.00 0.00 O ATOM 0 H GLU A 10 -7.914 -10.603 2.129 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.958 -8.689 1.325 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.314 -10.567 0.021 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.484 -9.283 -0.209 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.840 -9.537 -2.086 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.913 -7.925 -1.402 1.00 0.00 H new ATOM 102 N ARG A 11 -7.042 -6.455 1.330 1.00 0.00 N ATOM 103 CA ARG A 11 -7.617 -5.126 1.499 1.00 0.00 C ATOM 104 C ARG A 11 -7.600 -4.355 0.183 1.00 0.00 C ATOM 105 O ARG A 11 -6.764 -4.587 -0.691 1.00 0.00 O ATOM 106 CB ARG A 11 -6.850 -4.347 2.569 1.00 0.00 C ATOM 107 CG ARG A 11 -6.833 -5.032 3.926 1.00 0.00 C ATOM 108 CD ARG A 11 -6.757 -4.022 5.059 1.00 0.00 C ATOM 109 NE ARG A 11 -8.082 -3.605 5.511 1.00 0.00 N ATOM 110 CZ ARG A 11 -8.838 -4.323 6.334 1.00 0.00 C ATOM 111 NH1 ARG A 11 -8.401 -5.488 6.793 1.00 0.00 N ATOM 112 NH2 ARG A 11 -10.032 -3.877 6.700 1.00 0.00 N ATOM 0 H ARG A 11 -6.062 -6.457 1.048 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.653 -5.244 1.818 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.824 -4.199 2.233 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.296 -3.358 2.676 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.730 -5.640 4.039 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -5.980 -5.709 3.983 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -6.209 -4.456 5.895 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.195 -3.148 4.729 1.00 0.00 H new ATOM 0 HE ARG A 11 -8.447 -2.713 5.176 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -7.483 -5.834 6.514 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -8.983 -6.038 7.425 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -10.371 -2.981 6.349 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -10.611 -4.430 7.332 1.00 0.00 H new ATOM 126 N PRO A 12 -8.545 -3.414 0.035 1.00 0.00 N ATOM 127 CA PRO A 12 -8.659 -2.589 -1.171 1.00 0.00 C ATOM 128 C PRO A 12 -7.511 -1.595 -1.305 1.00 0.00 C ATOM 129 O PRO A 12 -7.061 -1.296 -2.412 1.00 0.00 O ATOM 130 CB PRO A 12 -9.985 -1.851 -0.972 1.00 0.00 C ATOM 131 CG PRO A 12 -10.179 -1.813 0.505 1.00 0.00 C ATOM 132 CD PRO A 12 -9.574 -3.083 1.035 1.00 0.00 C ATOM 0 HA PRO A 12 -8.622 -3.189 -2.080 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.946 -0.846 -1.392 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.806 -2.371 -1.466 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.694 -0.939 0.940 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.237 -1.750 0.758 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.141 -2.939 2.025 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.317 -3.875 1.124 1.00 0.00 H new ATOM 140 N TYR A 13 -7.039 -1.087 -0.172 1.00 0.00 N ATOM 141 CA TYR A 13 -5.944 -0.125 -0.163 1.00 0.00 C ATOM 142 C TYR A 13 -4.624 -0.805 0.187 1.00 0.00 C ATOM 143 O TYR A 13 -4.339 -1.067 1.356 1.00 0.00 O ATOM 144 CB TYR A 13 -6.232 0.998 0.834 1.00 0.00 C ATOM 145 CG TYR A 13 -7.660 1.493 0.794 1.00 0.00 C ATOM 146 CD1 TYR A 13 -8.154 2.157 -0.322 1.00 0.00 C ATOM 147 CD2 TYR A 13 -8.515 1.297 1.871 1.00 0.00 C ATOM 148 CE1 TYR A 13 -9.458 2.612 -0.364 1.00 0.00 C ATOM 149 CE2 TYR A 13 -9.821 1.747 1.837 1.00 0.00 C ATOM 150 CZ TYR A 13 -10.288 2.404 0.718 1.00 0.00 C ATOM 151 OH TYR A 13 -11.587 2.854 0.681 1.00 0.00 O ATOM 0 H TYR A 13 -7.398 -1.326 0.752 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.859 0.299 -1.163 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.007 0.645 1.840 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.561 1.833 0.631 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.507 2.320 -1.172 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.153 0.784 2.750 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.825 3.128 -1.239 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.473 1.585 2.683 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.036 2.626 1.522 1.00 0.00 H new ATOM 161 N ILE A 14 -3.822 -1.088 -0.834 1.00 0.00 N ATOM 162 CA ILE A 14 -2.532 -1.736 -0.635 1.00 0.00 C ATOM 163 C ILE A 14 -1.393 -0.864 -1.154 1.00 0.00 C ATOM 164 O ILE A 14 -1.568 -0.093 -2.098 1.00 0.00 O ATOM 165 CB ILE A 14 -2.476 -3.105 -1.337 1.00 0.00 C ATOM 166 CG1 ILE A 14 -3.824 -3.819 -1.219 1.00 0.00 C ATOM 167 CG2 ILE A 14 -1.365 -3.959 -0.744 1.00 0.00 C ATOM 168 CD1 ILE A 14 -4.404 -3.788 0.177 1.00 0.00 C ATOM 0 H ILE A 14 -4.043 -0.879 -1.807 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.414 -1.882 0.439 1.00 0.00 H new ATOM 0 HB ILE A 14 -2.262 -2.946 -2.394 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -4.532 -3.358 -1.908 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.705 -4.857 -1.531 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.338 -4.924 -1.251 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.408 -3.453 -0.875 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.552 -4.112 0.319 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.359 -4.313 0.186 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -3.716 -4.275 0.868 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.555 -2.754 0.485 1.00 0.00 H new ATOM 180 N CYS A 15 -0.226 -0.993 -0.532 1.00 0.00 N ATOM 181 CA CYS A 15 0.943 -0.219 -0.931 1.00 0.00 C ATOM 182 C CYS A 15 1.713 -0.929 -2.040 1.00 0.00 C ATOM 183 O CYS A 15 2.285 -1.998 -1.829 1.00 0.00 O ATOM 184 CB CYS A 15 1.860 0.016 0.272 1.00 0.00 C ATOM 185 SG CYS A 15 3.306 1.063 -0.089 1.00 0.00 S ATOM 0 H CYS A 15 -0.065 -1.627 0.251 1.00 0.00 H new ATOM 0 HA CYS A 15 0.599 0.743 -1.311 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.281 0.478 1.072 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.207 -0.948 0.645 1.00 0.00 H new ATOM 190 N THR A 16 1.723 -0.326 -3.225 1.00 0.00 N ATOM 191 CA THR A 16 2.422 -0.899 -4.369 1.00 0.00 C ATOM 192 C THR A 16 3.899 -0.522 -4.357 1.00 0.00 C ATOM 193 O THR A 16 4.529 -0.410 -5.408 1.00 0.00 O ATOM 194 CB THR A 16 1.796 -0.438 -5.698 1.00 0.00 C ATOM 195 OG1 THR A 16 2.357 -1.180 -6.787 1.00 0.00 O ATOM 196 CG2 THR A 16 2.029 1.050 -5.918 1.00 0.00 C ATOM 0 H THR A 16 1.255 0.559 -3.417 1.00 0.00 H new ATOM 0 HA THR A 16 2.326 -1.982 -4.288 1.00 0.00 H new ATOM 0 HB THR A 16 0.722 -0.619 -5.651 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.334 -1.106 -6.764 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.578 1.353 -6.863 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.576 1.614 -5.102 1.00 0.00 H new ATOM 0 HG23 THR A 16 3.100 1.250 -5.946 1.00 0.00 H new ATOM 204 N VAL A 17 4.445 -0.328 -3.161 1.00 0.00 N ATOM 205 CA VAL A 17 5.850 0.035 -3.012 1.00 0.00 C ATOM 206 C VAL A 17 6.588 -0.972 -2.137 1.00 0.00 C ATOM 207 O VAL A 17 7.691 -1.408 -2.468 1.00 0.00 O ATOM 208 CB VAL A 17 6.005 1.440 -2.401 1.00 0.00 C ATOM 209 CG1 VAL A 17 7.475 1.793 -2.239 1.00 0.00 C ATOM 210 CG2 VAL A 17 5.290 2.475 -3.257 1.00 0.00 C ATOM 0 H VAL A 17 3.936 -0.416 -2.281 1.00 0.00 H new ATOM 0 HA VAL A 17 6.285 0.032 -4.011 1.00 0.00 H new ATOM 0 HB VAL A 17 5.546 1.440 -1.413 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.564 2.789 -1.806 1.00 0.00 H new ATOM 0 HG12 VAL A 17 7.953 1.067 -1.581 1.00 0.00 H new ATOM 0 HG13 VAL A 17 7.963 1.776 -3.214 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.410 3.462 -2.810 1.00 0.00 H new ATOM 0 HG22 VAL A 17 5.718 2.476 -4.260 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.230 2.229 -3.315 1.00 0.00 H new ATOM 220 N CYS A 18 5.972 -1.339 -1.018 1.00 0.00 N ATOM 221 CA CYS A 18 6.570 -2.295 -0.094 1.00 0.00 C ATOM 222 C CYS A 18 5.733 -3.569 -0.013 1.00 0.00 C ATOM 223 O CYS A 18 6.270 -4.674 0.050 1.00 0.00 O ATOM 224 CB CYS A 18 6.709 -1.673 1.297 1.00 0.00 C ATOM 225 SG CYS A 18 5.127 -1.169 2.047 1.00 0.00 S ATOM 0 H CYS A 18 5.059 -0.989 -0.729 1.00 0.00 H new ATOM 0 HA CYS A 18 7.560 -2.555 -0.469 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.200 -2.389 1.956 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.361 -0.802 1.230 1.00 0.00 H new ATOM 230 N GLY A 19 4.413 -3.404 -0.014 1.00 0.00 N ATOM 231 CA GLY A 19 3.523 -4.548 0.060 1.00 0.00 C ATOM 232 C GLY A 19 2.795 -4.631 1.387 1.00 0.00 C ATOM 233 O GLY A 19 2.898 -5.629 2.100 1.00 0.00 O ATOM 0 H GLY A 19 3.945 -2.499 -0.065 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.794 -4.490 -0.748 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.097 -5.462 -0.094 1.00 0.00 H new ATOM 237 N LYS A 20 2.056 -3.578 1.721 1.00 0.00 N ATOM 238 CA LYS A 20 1.307 -3.534 2.971 1.00 0.00 C ATOM 239 C LYS A 20 -0.177 -3.297 2.709 1.00 0.00 C ATOM 240 O LYS A 20 -0.576 -2.990 1.586 1.00 0.00 O ATOM 241 CB LYS A 20 1.857 -2.434 3.881 1.00 0.00 C ATOM 242 CG LYS A 20 2.964 -2.907 4.807 1.00 0.00 C ATOM 243 CD LYS A 20 3.546 -1.759 5.614 1.00 0.00 C ATOM 244 CE LYS A 20 4.999 -2.017 5.983 1.00 0.00 C ATOM 245 NZ LYS A 20 5.127 -3.074 7.023 1.00 0.00 N ATOM 0 H LYS A 20 1.960 -2.743 1.143 1.00 0.00 H new ATOM 0 HA LYS A 20 1.421 -4.498 3.467 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.235 -1.619 3.264 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.042 -2.029 4.480 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.573 -3.667 5.484 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.753 -3.378 4.221 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.474 -0.836 5.039 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.959 -1.616 6.521 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.553 -2.315 5.092 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.451 -1.094 6.346 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.132 -3.221 7.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.620 -2.779 7.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.719 -3.962 6.668 1.00 0.00 H new ATOM 259 N ALA A 21 -0.988 -3.439 3.752 1.00 0.00 N ATOM 260 CA ALA A 21 -2.426 -3.236 3.634 1.00 0.00 C ATOM 261 C ALA A 21 -2.908 -2.150 4.591 1.00 0.00 C ATOM 262 O ALA A 21 -2.264 -1.869 5.601 1.00 0.00 O ATOM 263 CB ALA A 21 -3.166 -4.539 3.896 1.00 0.00 C ATOM 0 H ALA A 21 -0.673 -3.694 4.688 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.639 -2.908 2.617 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.239 -4.373 3.805 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.852 -5.288 3.169 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.938 -4.891 4.902 1.00 0.00 H new ATOM 269 N PHE A 22 -4.044 -1.543 4.265 1.00 0.00 N ATOM 270 CA PHE A 22 -4.611 -0.486 5.095 1.00 0.00 C ATOM 271 C PHE A 22 -6.122 -0.394 4.901 1.00 0.00 C ATOM 272 O PHE A 22 -6.624 -0.509 3.783 1.00 0.00 O ATOM 273 CB PHE A 22 -3.960 0.858 4.762 1.00 0.00 C ATOM 274 CG PHE A 22 -2.459 0.801 4.713 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.810 0.180 3.658 1.00 0.00 C ATOM 276 CD2 PHE A 22 -1.698 1.369 5.722 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.430 0.126 3.611 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.318 1.318 5.681 1.00 0.00 C ATOM 279 CZ PHE A 22 0.317 0.697 4.623 1.00 0.00 C ATOM 0 H PHE A 22 -4.590 -1.765 3.432 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.410 -0.730 6.138 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.334 1.205 3.799 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.264 1.594 5.506 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.389 -0.267 2.863 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.189 1.857 6.550 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.064 -0.362 2.784 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.263 1.763 6.475 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.396 0.658 4.587 1.00 0.00 H new ATOM 289 N THR A 23 -6.842 -0.186 5.999 1.00 0.00 N ATOM 290 CA THR A 23 -8.295 -0.080 5.951 1.00 0.00 C ATOM 291 C THR A 23 -8.730 1.316 5.521 1.00 0.00 C ATOM 292 O THR A 23 -9.663 1.471 4.733 1.00 0.00 O ATOM 293 CB THR A 23 -8.926 -0.404 7.318 1.00 0.00 C ATOM 294 OG1 THR A 23 -8.367 -1.614 7.842 1.00 0.00 O ATOM 295 CG2 THR A 23 -10.436 -0.548 7.196 1.00 0.00 C ATOM 0 H THR A 23 -6.442 -0.088 6.932 1.00 0.00 H new ATOM 0 HA THR A 23 -8.642 -0.807 5.217 1.00 0.00 H new ATOM 0 HB THR A 23 -8.709 0.420 7.998 1.00 0.00 H new ATOM 0 HG1 THR A 23 -8.772 -1.812 8.712 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.860 -0.777 8.174 1.00 0.00 H new ATOM 0 HG22 THR A 23 -10.862 0.384 6.825 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.670 -1.355 6.502 1.00 0.00 H new ATOM 303 N ASP A 24 -8.049 2.331 6.043 1.00 0.00 N ATOM 304 CA ASP A 24 -8.365 3.715 5.712 1.00 0.00 C ATOM 305 C ASP A 24 -7.455 4.229 4.601 1.00 0.00 C ATOM 306 O ASP A 24 -6.257 4.424 4.806 1.00 0.00 O ATOM 307 CB ASP A 24 -8.229 4.602 6.950 1.00 0.00 C ATOM 308 CG ASP A 24 -9.075 5.857 6.859 1.00 0.00 C ATOM 309 OD1 ASP A 24 -9.277 6.355 5.732 1.00 0.00 O ATOM 310 OD2 ASP A 24 -9.535 6.342 7.914 1.00 0.00 O ATOM 0 H ASP A 24 -7.274 2.220 6.697 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.396 3.752 5.360 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -8.520 4.034 7.834 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -7.183 4.881 7.080 1.00 0.00 H new ATOM 315 N ARG A 25 -8.031 4.445 3.423 1.00 0.00 N ATOM 316 CA ARG A 25 -7.272 4.934 2.278 1.00 0.00 C ATOM 317 C ARG A 25 -6.229 5.958 2.716 1.00 0.00 C ATOM 318 O ARG A 25 -5.116 5.988 2.191 1.00 0.00 O ATOM 319 CB ARG A 25 -8.211 5.556 1.244 1.00 0.00 C ATOM 320 CG ARG A 25 -7.503 6.450 0.239 1.00 0.00 C ATOM 321 CD ARG A 25 -8.431 6.857 -0.895 1.00 0.00 C ATOM 322 NE ARG A 25 -8.760 5.730 -1.764 1.00 0.00 N ATOM 323 CZ ARG A 25 -7.895 5.174 -2.605 1.00 0.00 C ATOM 324 NH1 ARG A 25 -6.656 5.637 -2.690 1.00 0.00 N ATOM 325 NH2 ARG A 25 -8.270 4.151 -3.364 1.00 0.00 N ATOM 0 H ARG A 25 -9.022 4.289 3.236 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.757 4.086 1.826 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.727 4.759 0.708 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.973 6.138 1.762 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.130 7.342 0.743 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.637 5.928 -0.168 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.348 7.275 -0.480 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.960 7.644 -1.484 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.705 5.349 -1.723 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.364 6.423 -2.109 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -5.994 5.208 -3.337 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -9.223 3.792 -3.301 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.605 3.724 -4.010 1.00 0.00 H new ATOM 339 N SER A 26 -6.598 6.796 3.679 1.00 0.00 N ATOM 340 CA SER A 26 -5.696 7.825 4.184 1.00 0.00 C ATOM 341 C SER A 26 -4.445 7.199 4.795 1.00 0.00 C ATOM 342 O SER A 26 -3.324 7.600 4.486 1.00 0.00 O ATOM 343 CB SER A 26 -6.408 8.691 5.225 1.00 0.00 C ATOM 344 OG SER A 26 -7.334 9.570 4.611 1.00 0.00 O ATOM 0 H SER A 26 -7.515 6.783 4.125 1.00 0.00 H new ATOM 0 HA SER A 26 -5.394 8.452 3.345 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.927 8.053 5.940 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.673 9.267 5.787 1.00 0.00 H new ATOM 0 HG SER A 26 -7.777 10.111 5.298 1.00 0.00 H new ATOM 350 N ASN A 27 -4.648 6.214 5.663 1.00 0.00 N ATOM 351 CA ASN A 27 -3.538 5.532 6.319 1.00 0.00 C ATOM 352 C ASN A 27 -2.554 4.982 5.291 1.00 0.00 C ATOM 353 O ASN A 27 -1.361 4.847 5.567 1.00 0.00 O ATOM 354 CB ASN A 27 -4.059 4.396 7.201 1.00 0.00 C ATOM 355 CG ASN A 27 -4.518 4.885 8.562 1.00 0.00 C ATOM 356 OD1 ASN A 27 -5.413 5.724 8.663 1.00 0.00 O ATOM 357 ND2 ASN A 27 -3.904 4.360 9.616 1.00 0.00 N ATOM 0 H ASN A 27 -5.571 5.870 5.929 1.00 0.00 H new ATOM 0 HA ASN A 27 -3.017 6.258 6.943 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.889 3.900 6.697 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.274 3.651 7.331 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.169 4.650 10.557 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -3.167 3.667 9.484 1.00 0.00 H new ATOM 364 N LEU A 28 -3.061 4.667 4.104 1.00 0.00 N ATOM 365 CA LEU A 28 -2.228 4.133 3.033 1.00 0.00 C ATOM 366 C LEU A 28 -1.430 5.244 2.357 1.00 0.00 C ATOM 367 O LEU A 28 -0.260 5.063 2.020 1.00 0.00 O ATOM 368 CB LEU A 28 -3.093 3.409 1.999 1.00 0.00 C ATOM 369 CG LEU A 28 -2.402 3.039 0.687 1.00 0.00 C ATOM 370 CD1 LEU A 28 -1.355 1.961 0.920 1.00 0.00 C ATOM 371 CD2 LEU A 28 -3.424 2.579 -0.343 1.00 0.00 C ATOM 0 H LEU A 28 -4.046 4.772 3.859 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.527 3.423 3.472 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.479 2.496 2.453 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.952 4.039 1.769 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.900 3.926 0.301 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.874 1.711 -0.025 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.606 2.327 1.623 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.833 1.072 1.330 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.914 2.320 -1.271 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.955 1.705 0.036 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.136 3.382 -0.533 1.00 0.00 H new ATOM 383 N ILE A 29 -2.071 6.392 2.166 1.00 0.00 N ATOM 384 CA ILE A 29 -1.420 7.533 1.534 1.00 0.00 C ATOM 385 C ILE A 29 -0.393 8.166 2.467 1.00 0.00 C ATOM 386 O ILE A 29 0.628 8.690 2.021 1.00 0.00 O ATOM 387 CB ILE A 29 -2.444 8.603 1.112 1.00 0.00 C ATOM 388 CG1 ILE A 29 -3.577 7.966 0.305 1.00 0.00 C ATOM 389 CG2 ILE A 29 -1.763 9.699 0.306 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.845 8.790 0.289 1.00 0.00 C ATOM 0 H ILE A 29 -3.040 6.557 2.440 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.915 7.156 0.645 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.870 9.051 2.010 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.240 7.813 -0.720 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.798 6.982 0.719 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.500 10.448 0.015 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.988 10.169 0.912 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.312 9.267 -0.588 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.605 8.277 -0.301 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.206 8.922 1.309 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.640 9.765 -0.152 1.00 0.00 H new ATOM 402 N LYS A 30 -0.671 8.114 3.765 1.00 0.00 N ATOM 403 CA LYS A 30 0.229 8.680 4.764 1.00 0.00 C ATOM 404 C LYS A 30 1.404 7.745 5.029 1.00 0.00 C ATOM 405 O LYS A 30 2.460 8.175 5.496 1.00 0.00 O ATOM 406 CB LYS A 30 -0.527 8.948 6.067 1.00 0.00 C ATOM 407 CG LYS A 30 -0.535 7.766 7.020 1.00 0.00 C ATOM 408 CD LYS A 30 -1.400 8.038 8.240 1.00 0.00 C ATOM 409 CE LYS A 30 -0.684 8.933 9.241 1.00 0.00 C ATOM 410 NZ LYS A 30 -0.943 10.376 8.979 1.00 0.00 N ATOM 0 H LYS A 30 -1.513 7.686 4.150 1.00 0.00 H new ATOM 0 HA LYS A 30 0.617 9.622 4.376 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.077 9.805 6.568 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.556 9.220 5.831 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.905 6.882 6.501 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.484 7.547 7.337 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.332 8.510 7.929 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.665 7.095 8.718 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.011 8.683 10.250 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.388 8.743 9.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.038 10.884 8.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.469 10.478 8.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.503 10.775 9.759 1.00 0.00 H new ATOM 424 N HIS A 31 1.216 6.464 4.727 1.00 0.00 N ATOM 425 CA HIS A 31 2.262 5.469 4.931 1.00 0.00 C ATOM 426 C HIS A 31 3.269 5.496 3.785 1.00 0.00 C ATOM 427 O HIS A 31 4.478 5.436 4.007 1.00 0.00 O ATOM 428 CB HIS A 31 1.650 4.073 5.055 1.00 0.00 C ATOM 429 CG HIS A 31 2.576 2.974 4.634 1.00 0.00 C ATOM 430 ND1 HIS A 31 3.451 2.353 5.500 1.00 0.00 N ATOM 431 CD2 HIS A 31 2.759 2.383 3.430 1.00 0.00 C ATOM 432 CE1 HIS A 31 4.133 1.429 4.847 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.732 1.427 3.589 1.00 0.00 N ATOM 0 H HIS A 31 0.349 6.091 4.340 1.00 0.00 H new ATOM 0 HA HIS A 31 2.785 5.712 5.856 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.350 3.908 6.090 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.745 4.027 4.449 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.555 2.573 6.491 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.237 2.619 2.515 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.890 0.785 5.270 1.00 0.00 H new ATOM 441 N GLN A 32 2.761 5.585 2.560 1.00 0.00 N ATOM 442 CA GLN A 32 3.616 5.618 1.379 1.00 0.00 C ATOM 443 C GLN A 32 4.658 6.726 1.493 1.00 0.00 C ATOM 444 O GLN A 32 5.639 6.750 0.749 1.00 0.00 O ATOM 445 CB GLN A 32 2.774 5.821 0.119 1.00 0.00 C ATOM 446 CG GLN A 32 1.991 4.585 -0.295 1.00 0.00 C ATOM 447 CD GLN A 32 0.993 4.870 -1.400 1.00 0.00 C ATOM 448 OE1 GLN A 32 0.426 5.960 -1.475 1.00 0.00 O ATOM 449 NE2 GLN A 32 0.771 3.887 -2.266 1.00 0.00 N ATOM 0 H GLN A 32 1.762 5.636 2.359 1.00 0.00 H new ATOM 0 HA GLN A 32 4.135 4.662 1.310 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.078 6.643 0.286 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.428 6.118 -0.701 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.686 3.814 -0.628 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.464 4.186 0.572 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.263 2.999 -2.167 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.109 4.020 -3.030 1.00 0.00 H new ATOM 458 N LYS A 33 4.439 7.644 2.428 1.00 0.00 N ATOM 459 CA LYS A 33 5.358 8.755 2.641 1.00 0.00 C ATOM 460 C LYS A 33 6.745 8.248 3.024 1.00 0.00 C ATOM 461 O LYS A 33 7.755 8.877 2.706 1.00 0.00 O ATOM 462 CB LYS A 33 4.823 9.685 3.733 1.00 0.00 C ATOM 463 CG LYS A 33 3.668 10.558 3.276 1.00 0.00 C ATOM 464 CD LYS A 33 3.146 11.428 4.407 1.00 0.00 C ATOM 465 CE LYS A 33 2.082 12.399 3.917 1.00 0.00 C ATOM 466 NZ LYS A 33 2.681 13.584 3.243 1.00 0.00 N ATOM 0 H LYS A 33 3.632 7.640 3.051 1.00 0.00 H new ATOM 0 HA LYS A 33 5.439 9.311 1.707 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.499 9.085 4.583 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.634 10.324 4.084 1.00 0.00 H new ATOM 0 HG2 LYS A 33 3.993 11.190 2.450 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.862 9.929 2.898 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.730 10.796 5.192 1.00 0.00 H new ATOM 0 HD3 LYS A 33 3.972 11.985 4.850 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.414 11.887 3.225 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.475 12.729 4.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 1.924 14.221 2.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 3.299 14.088 3.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.239 13.272 2.423 1.00 0.00 H new ATOM 480 N ILE A 34 6.786 7.109 3.707 1.00 0.00 N ATOM 481 CA ILE A 34 8.049 6.518 4.130 1.00 0.00 C ATOM 482 C ILE A 34 8.934 6.195 2.931 1.00 0.00 C ATOM 483 O ILE A 34 10.161 6.246 3.020 1.00 0.00 O ATOM 484 CB ILE A 34 7.823 5.232 4.948 1.00 0.00 C ATOM 485 CG1 ILE A 34 7.322 4.106 4.040 1.00 0.00 C ATOM 486 CG2 ILE A 34 6.835 5.489 6.076 1.00 0.00 C ATOM 487 CD1 ILE A 34 7.102 2.798 4.766 1.00 0.00 C ATOM 0 H ILE A 34 5.959 6.577 3.979 1.00 0.00 H new ATOM 0 HA ILE A 34 8.548 7.256 4.758 1.00 0.00 H new ATOM 0 HB ILE A 34 8.773 4.925 5.386 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.387 4.415 3.574 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.042 3.950 3.237 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.686 4.571 6.645 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.228 6.264 6.734 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.883 5.816 5.658 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.747 2.046 4.061 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.041 2.466 5.210 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.359 2.938 5.551 1.00 0.00 H new ATOM 499 N HIS A 35 8.304 5.865 1.809 1.00 0.00 N ATOM 500 CA HIS A 35 9.034 5.536 0.590 1.00 0.00 C ATOM 501 C HIS A 35 9.365 6.798 -0.202 1.00 0.00 C ATOM 502 O HIS A 35 10.270 6.801 -1.037 1.00 0.00 O ATOM 503 CB HIS A 35 8.218 4.576 -0.276 1.00 0.00 C ATOM 504 CG HIS A 35 7.638 3.426 0.488 1.00 0.00 C ATOM 505 ND1 HIS A 35 8.412 2.501 1.157 1.00 0.00 N ATOM 506 CD2 HIS A 35 6.352 3.055 0.689 1.00 0.00 C ATOM 507 CE1 HIS A 35 7.627 1.609 1.735 1.00 0.00 C ATOM 508 NE2 HIS A 35 6.372 1.923 1.467 1.00 0.00 N ATOM 0 H HIS A 35 7.289 5.818 1.718 1.00 0.00 H new ATOM 0 HA HIS A 35 9.968 5.051 0.875 1.00 0.00 H new ATOM 0 HB2 HIS A 35 7.409 5.129 -0.754 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.853 4.189 -1.073 1.00 0.00 H new ATOM 0 HD1 HIS A 35 9.431 2.505 1.199 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.474 3.556 0.309 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.955 0.767 2.326 1.00 0.00 H new ATOM 516 N THR A 36 8.624 7.870 0.064 1.00 0.00 N ATOM 517 CA THR A 36 8.837 9.136 -0.624 1.00 0.00 C ATOM 518 C THR A 36 9.247 10.232 0.354 1.00 0.00 C ATOM 519 O THR A 36 8.830 11.382 0.223 1.00 0.00 O ATOM 520 CB THR A 36 7.572 9.585 -1.379 1.00 0.00 C ATOM 521 OG1 THR A 36 7.850 10.764 -2.143 1.00 0.00 O ATOM 522 CG2 THR A 36 6.432 9.859 -0.410 1.00 0.00 C ATOM 0 H THR A 36 7.871 7.885 0.752 1.00 0.00 H new ATOM 0 HA THR A 36 9.641 8.974 -1.342 1.00 0.00 H new ATOM 0 HB THR A 36 7.271 8.780 -2.050 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.231 11.451 -1.557 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.549 10.175 -0.966 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.203 8.951 0.149 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.725 10.648 0.283 1.00 0.00 H new ATOM 530 N GLY A 37 10.067 9.866 1.335 1.00 0.00 N ATOM 531 CA GLY A 37 10.519 10.830 2.321 1.00 0.00 C ATOM 532 C GLY A 37 11.862 10.461 2.920 1.00 0.00 C ATOM 533 O GLY A 37 12.879 11.081 2.609 1.00 0.00 O ATOM 0 H GLY A 37 10.426 8.920 1.464 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.590 11.814 1.857 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.778 10.906 3.117 1.00 0.00 H new ATOM 537 N GLU A 38 11.865 9.449 3.782 1.00 0.00 N ATOM 538 CA GLU A 38 13.094 9.001 4.427 1.00 0.00 C ATOM 539 C GLU A 38 13.417 7.560 4.041 1.00 0.00 C ATOM 540 O GLU A 38 12.849 6.615 4.589 1.00 0.00 O ATOM 541 CB GLU A 38 12.969 9.116 5.948 1.00 0.00 C ATOM 542 CG GLU A 38 14.228 8.709 6.695 1.00 0.00 C ATOM 543 CD GLU A 38 14.291 7.217 6.961 1.00 0.00 C ATOM 544 OE1 GLU A 38 13.222 6.572 6.975 1.00 0.00 O ATOM 545 OE2 GLU A 38 15.408 6.696 7.157 1.00 0.00 O ATOM 0 H GLU A 38 11.032 8.925 4.050 1.00 0.00 H new ATOM 0 HA GLU A 38 13.907 9.642 4.086 1.00 0.00 H new ATOM 0 HB2 GLU A 38 12.720 10.145 6.207 1.00 0.00 H new ATOM 0 HB3 GLU A 38 12.140 8.493 6.284 1.00 0.00 H new ATOM 0 HG2 GLU A 38 15.102 9.009 6.117 1.00 0.00 H new ATOM 0 HG3 GLU A 38 14.273 9.246 7.643 1.00 0.00 H new ATOM 552 N LYS A 39 14.332 7.400 3.092 1.00 0.00 N ATOM 553 CA LYS A 39 14.733 6.076 2.630 1.00 0.00 C ATOM 554 C LYS A 39 14.825 5.098 3.797 1.00 0.00 C ATOM 555 O LYS A 39 15.228 5.452 4.905 1.00 0.00 O ATOM 556 CB LYS A 39 16.079 6.151 1.907 1.00 0.00 C ATOM 557 CG LYS A 39 17.253 6.421 2.833 1.00 0.00 C ATOM 558 CD LYS A 39 18.488 6.848 2.057 1.00 0.00 C ATOM 559 CE LYS A 39 19.762 6.566 2.839 1.00 0.00 C ATOM 560 NZ LYS A 39 20.101 5.116 2.842 1.00 0.00 N ATOM 0 H LYS A 39 14.811 8.171 2.627 1.00 0.00 H new ATOM 0 HA LYS A 39 13.974 5.716 1.935 1.00 0.00 H new ATOM 0 HB2 LYS A 39 16.251 5.213 1.380 1.00 0.00 H new ATOM 0 HB3 LYS A 39 16.034 6.937 1.153 1.00 0.00 H new ATOM 0 HG2 LYS A 39 16.983 7.200 3.547 1.00 0.00 H new ATOM 0 HG3 LYS A 39 17.477 5.524 3.410 1.00 0.00 H new ATOM 0 HD2 LYS A 39 18.521 6.321 1.104 1.00 0.00 H new ATOM 0 HD3 LYS A 39 18.427 7.912 1.830 1.00 0.00 H new ATOM 0 HE2 LYS A 39 20.587 7.131 2.405 1.00 0.00 H new ATOM 0 HE3 LYS A 39 19.643 6.913 3.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 21.074 4.988 3.187 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 19.442 4.607 3.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 20.024 4.740 1.876 1.00 0.00 H new ATOM 574 N PRO A 40 14.444 3.836 3.545 1.00 0.00 N ATOM 575 CA PRO A 40 14.477 2.781 4.562 1.00 0.00 C ATOM 576 C PRO A 40 15.900 2.381 4.936 1.00 0.00 C ATOM 577 O PRO A 40 16.661 1.902 4.096 1.00 0.00 O ATOM 578 CB PRO A 40 13.753 1.614 3.885 1.00 0.00 C ATOM 579 CG PRO A 40 13.936 1.850 2.425 1.00 0.00 C ATOM 580 CD PRO A 40 13.953 3.343 2.247 1.00 0.00 C ATOM 0 HA PRO A 40 14.017 3.101 5.497 1.00 0.00 H new ATOM 0 HB2 PRO A 40 14.177 0.656 4.187 1.00 0.00 H new ATOM 0 HB3 PRO A 40 12.697 1.594 4.153 1.00 0.00 H new ATOM 0 HG2 PRO A 40 14.865 1.404 2.071 1.00 0.00 H new ATOM 0 HG3 PRO A 40 13.127 1.398 1.852 1.00 0.00 H new ATOM 0 HD2 PRO A 40 14.609 3.643 1.429 1.00 0.00 H new ATOM 0 HD3 PRO A 40 12.961 3.732 2.019 1.00 0.00 H new ATOM 588 N SER A 41 16.252 2.580 6.202 1.00 0.00 N ATOM 589 CA SER A 41 17.585 2.242 6.687 1.00 0.00 C ATOM 590 C SER A 41 17.511 1.203 7.802 1.00 0.00 C ATOM 591 O SER A 41 17.075 1.499 8.914 1.00 0.00 O ATOM 592 CB SER A 41 18.300 3.497 7.191 1.00 0.00 C ATOM 593 OG SER A 41 18.796 4.270 6.112 1.00 0.00 O ATOM 0 H SER A 41 15.633 2.974 6.910 1.00 0.00 H new ATOM 0 HA SER A 41 18.150 1.818 5.857 1.00 0.00 H new ATOM 0 HB2 SER A 41 17.612 4.097 7.786 1.00 0.00 H new ATOM 0 HB3 SER A 41 19.123 3.212 7.847 1.00 0.00 H new ATOM 0 HG SER A 41 19.247 5.067 6.461 1.00 0.00 H new ATOM 599 N GLY A 42 17.940 -0.017 7.494 1.00 0.00 N ATOM 600 CA GLY A 42 17.914 -1.083 8.479 1.00 0.00 C ATOM 601 C GLY A 42 16.672 -1.040 9.347 1.00 0.00 C ATOM 602 O GLY A 42 16.694 -0.549 10.476 1.00 0.00 O ATOM 0 H GLY A 42 18.305 -0.286 6.580 1.00 0.00 H new ATOM 0 HA2 GLY A 42 17.964 -2.045 7.970 1.00 0.00 H new ATOM 0 HA3 GLY A 42 18.799 -1.010 9.112 1.00 0.00 H new ATOM 606 N PRO A 43 15.556 -1.562 8.817 1.00 0.00 N ATOM 607 CA PRO A 43 14.278 -1.592 9.533 1.00 0.00 C ATOM 608 C PRO A 43 14.294 -2.567 10.706 1.00 0.00 C ATOM 609 O PRO A 43 15.050 -3.538 10.708 1.00 0.00 O ATOM 610 CB PRO A 43 13.283 -2.056 8.466 1.00 0.00 C ATOM 611 CG PRO A 43 14.106 -2.825 7.490 1.00 0.00 C ATOM 612 CD PRO A 43 15.457 -2.164 7.476 1.00 0.00 C ATOM 0 HA PRO A 43 14.034 -0.624 9.971 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.499 -2.677 8.899 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.791 -1.209 7.988 1.00 0.00 H new ATOM 0 HG2 PRO A 43 14.186 -3.871 7.786 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.653 -2.808 6.499 1.00 0.00 H new ATOM 0 HD2 PRO A 43 16.255 -2.885 7.299 1.00 0.00 H new ATOM 0 HD3 PRO A 43 15.528 -1.411 6.691 1.00 0.00 H new ATOM 620 N SER A 44 13.454 -2.301 11.702 1.00 0.00 N ATOM 621 CA SER A 44 13.374 -3.154 12.882 1.00 0.00 C ATOM 622 C SER A 44 11.954 -3.180 13.438 1.00 0.00 C ATOM 623 O SER A 44 11.158 -2.277 13.180 1.00 0.00 O ATOM 624 CB SER A 44 14.346 -2.664 13.957 1.00 0.00 C ATOM 625 OG SER A 44 14.652 -3.698 14.877 1.00 0.00 O ATOM 0 H SER A 44 12.820 -1.502 11.715 1.00 0.00 H new ATOM 0 HA SER A 44 13.649 -4.167 12.588 1.00 0.00 H new ATOM 0 HB2 SER A 44 15.263 -2.307 13.488 1.00 0.00 H new ATOM 0 HB3 SER A 44 13.910 -1.818 14.488 1.00 0.00 H new ATOM 0 HG SER A 44 15.276 -3.360 15.553 1.00 0.00 H new ATOM 631 N SER A 45 11.643 -4.221 14.203 1.00 0.00 N ATOM 632 CA SER A 45 10.318 -4.368 14.794 1.00 0.00 C ATOM 633 C SER A 45 9.263 -4.583 13.713 1.00 0.00 C ATOM 634 O SER A 45 8.195 -3.972 13.742 1.00 0.00 O ATOM 635 CB SER A 45 9.968 -3.134 15.627 1.00 0.00 C ATOM 636 OG SER A 45 11.029 -2.790 16.501 1.00 0.00 O ATOM 0 H SER A 45 12.291 -4.976 14.428 1.00 0.00 H new ATOM 0 HA SER A 45 10.331 -5.243 15.444 1.00 0.00 H new ATOM 0 HB2 SER A 45 9.751 -2.295 14.966 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.064 -3.326 16.205 1.00 0.00 H new ATOM 0 HG SER A 45 10.781 -1.997 17.021 1.00 0.00 H new ATOM 642 N GLY A 46 9.570 -5.456 12.759 1.00 0.00 N ATOM 643 CA GLY A 46 8.639 -5.737 11.682 1.00 0.00 C ATOM 644 C GLY A 46 8.194 -7.186 11.663 1.00 0.00 C ATOM 645 O GLY A 46 8.707 -7.980 12.450 1.00 0.00 O ATOM 0 H GLY A 46 10.447 -5.974 12.713 1.00 0.00 H new ATOM 0 HA2 GLY A 46 7.765 -5.093 11.784 1.00 0.00 H new ATOM 0 HA3 GLY A 46 9.106 -5.491 10.728 1.00 0.00 H new TER 649 GLY A 46 HETATM 650 ZN ZN A 201 4.665 1.137 1.769 1.00 0.00 ZN