USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 326 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+ 180:sc= 0 (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 SER OG : rot 83:sc= 0.0425 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -121:sc= 0.8 (180deg=-0.0135) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 18:sc= -0.0453 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.19 X(o=-0.19,f=-0.13) USER MOD Single : A 36 THR OG1 : rot -44:sc= 0.934 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 12.670 -12.493 2.257 1.00 0.00 N ATOM 2 CA GLY A 1 11.237 -12.527 2.033 1.00 0.00 C ATOM 3 C GLY A 1 10.453 -11.974 3.207 1.00 0.00 C ATOM 4 O GLY A 1 9.968 -12.730 4.050 1.00 0.00 O ATOM 0 H1 GLY A 1 13.161 -12.881 1.426 1.00 0.00 H new ATOM 0 H2 GLY A 1 12.974 -11.510 2.411 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.904 -13.063 3.095 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.999 -11.952 1.138 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.926 -13.555 1.844 1.00 0.00 H new ATOM 8 N SER A 2 10.330 -10.652 3.264 1.00 0.00 N ATOM 9 CA SER A 2 9.604 -9.998 4.347 1.00 0.00 C ATOM 10 C SER A 2 8.141 -9.786 3.970 1.00 0.00 C ATOM 11 O SER A 2 7.568 -8.729 4.233 1.00 0.00 O ATOM 12 CB SER A 2 10.255 -8.656 4.687 1.00 0.00 C ATOM 13 OG SER A 2 10.329 -7.821 3.545 1.00 0.00 O ATOM 0 H SER A 2 10.723 -10.013 2.573 1.00 0.00 H new ATOM 0 HA SER A 2 9.645 -10.646 5.223 1.00 0.00 H new ATOM 0 HB2 SER A 2 9.682 -8.158 5.469 1.00 0.00 H new ATOM 0 HB3 SER A 2 11.256 -8.824 5.084 1.00 0.00 H new ATOM 0 HG SER A 2 10.747 -6.969 3.789 1.00 0.00 H new ATOM 19 N SER A 3 7.543 -10.800 3.352 1.00 0.00 N ATOM 20 CA SER A 3 6.148 -10.724 2.935 1.00 0.00 C ATOM 21 C SER A 3 5.218 -11.155 4.065 1.00 0.00 C ATOM 22 O SER A 3 5.629 -11.857 4.988 1.00 0.00 O ATOM 23 CB SER A 3 5.913 -11.603 1.704 1.00 0.00 C ATOM 24 OG SER A 3 5.949 -12.978 2.045 1.00 0.00 O ATOM 0 H SER A 3 8.003 -11.683 3.129 1.00 0.00 H new ATOM 0 HA SER A 3 5.927 -9.687 2.681 1.00 0.00 H new ATOM 0 HB2 SER A 3 4.948 -11.361 1.259 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.673 -11.392 0.952 1.00 0.00 H new ATOM 0 HG SER A 3 5.795 -13.518 1.242 1.00 0.00 H new ATOM 30 N GLY A 4 3.962 -10.728 3.985 1.00 0.00 N ATOM 31 CA GLY A 4 2.993 -11.078 5.007 1.00 0.00 C ATOM 32 C GLY A 4 1.867 -11.939 4.469 1.00 0.00 C ATOM 33 O GLY A 4 0.779 -11.440 4.180 1.00 0.00 O ATOM 0 H GLY A 4 3.598 -10.146 3.231 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.497 -11.608 5.815 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.576 -10.166 5.435 1.00 0.00 H new ATOM 37 N SER A 5 2.129 -13.234 4.331 1.00 0.00 N ATOM 38 CA SER A 5 1.131 -14.166 3.818 1.00 0.00 C ATOM 39 C SER A 5 -0.187 -14.020 4.573 1.00 0.00 C ATOM 40 O SER A 5 -1.245 -13.843 3.969 1.00 0.00 O ATOM 41 CB SER A 5 1.640 -15.604 3.929 1.00 0.00 C ATOM 42 OG SER A 5 0.693 -16.522 3.410 1.00 0.00 O ATOM 0 H SER A 5 3.024 -13.662 4.567 1.00 0.00 H new ATOM 0 HA SER A 5 0.956 -13.931 2.768 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.581 -15.703 3.388 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.846 -15.841 4.973 1.00 0.00 H new ATOM 0 HG SER A 5 1.043 -17.434 3.491 1.00 0.00 H new ATOM 48 N SER A 6 -0.114 -14.097 5.898 1.00 0.00 N ATOM 49 CA SER A 6 -1.300 -13.978 6.737 1.00 0.00 C ATOM 50 C SER A 6 -1.883 -12.570 6.658 1.00 0.00 C ATOM 51 O SER A 6 -1.396 -11.647 7.311 1.00 0.00 O ATOM 52 CB SER A 6 -0.961 -14.321 8.189 1.00 0.00 C ATOM 53 OG SER A 6 -0.441 -15.635 8.294 1.00 0.00 O ATOM 0 H SER A 6 0.754 -14.241 6.413 1.00 0.00 H new ATOM 0 HA SER A 6 -2.046 -14.683 6.370 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.234 -13.607 8.574 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.855 -14.230 8.806 1.00 0.00 H new ATOM 0 HG SER A 6 -0.231 -15.830 9.231 1.00 0.00 H new ATOM 59 N GLY A 7 -2.929 -12.413 5.853 1.00 0.00 N ATOM 60 CA GLY A 7 -3.561 -11.116 5.703 1.00 0.00 C ATOM 61 C GLY A 7 -3.356 -10.527 4.321 1.00 0.00 C ATOM 62 O GLY A 7 -2.891 -9.396 4.184 1.00 0.00 O ATOM 0 H GLY A 7 -3.350 -13.161 5.302 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -4.629 -11.211 5.899 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.159 -10.431 6.450 1.00 0.00 H new ATOM 66 N SER A 8 -3.701 -11.297 3.294 1.00 0.00 N ATOM 67 CA SER A 8 -3.546 -10.848 1.916 1.00 0.00 C ATOM 68 C SER A 8 -4.802 -11.148 1.102 1.00 0.00 C ATOM 69 O SER A 8 -5.142 -12.307 0.870 1.00 0.00 O ATOM 70 CB SER A 8 -2.333 -11.521 1.270 1.00 0.00 C ATOM 71 OG SER A 8 -1.124 -11.018 1.810 1.00 0.00 O ATOM 0 H SER A 8 -4.090 -12.235 3.391 1.00 0.00 H new ATOM 0 HA SER A 8 -3.390 -9.769 1.927 1.00 0.00 H new ATOM 0 HB2 SER A 8 -2.385 -12.598 1.427 1.00 0.00 H new ATOM 0 HB3 SER A 8 -2.351 -11.354 0.193 1.00 0.00 H new ATOM 0 HG SER A 8 -0.923 -11.482 2.649 1.00 0.00 H new ATOM 77 N GLY A 9 -5.487 -10.093 0.672 1.00 0.00 N ATOM 78 CA GLY A 9 -6.697 -10.264 -0.111 1.00 0.00 C ATOM 79 C GLY A 9 -6.473 -10.010 -1.588 1.00 0.00 C ATOM 80 O GLY A 9 -5.419 -9.515 -1.986 1.00 0.00 O ATOM 0 H GLY A 9 -5.226 -9.123 0.852 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.075 -11.277 0.027 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.464 -9.584 0.259 1.00 0.00 H new ATOM 84 N GLU A 10 -7.466 -10.351 -2.404 1.00 0.00 N ATOM 85 CA GLU A 10 -7.370 -10.158 -3.846 1.00 0.00 C ATOM 86 C GLU A 10 -8.220 -8.973 -4.295 1.00 0.00 C ATOM 87 O GLU A 10 -9.448 -9.055 -4.335 1.00 0.00 O ATOM 88 CB GLU A 10 -7.812 -11.425 -4.582 1.00 0.00 C ATOM 89 CG GLU A 10 -7.118 -11.625 -5.919 1.00 0.00 C ATOM 90 CD GLU A 10 -7.167 -13.064 -6.392 1.00 0.00 C ATOM 91 OE1 GLU A 10 -6.303 -13.858 -5.964 1.00 0.00 O ATOM 92 OE2 GLU A 10 -8.068 -13.398 -7.190 1.00 0.00 O ATOM 0 H GLU A 10 -8.345 -10.762 -2.091 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.329 -9.948 -4.090 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.617 -12.290 -3.948 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.889 -11.384 -4.744 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.586 -10.985 -6.667 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.078 -11.309 -5.835 1.00 0.00 H new ATOM 99 N LYS A 11 -7.558 -7.871 -4.630 1.00 0.00 N ATOM 100 CA LYS A 11 -8.250 -6.668 -5.077 1.00 0.00 C ATOM 101 C LYS A 11 -8.122 -6.496 -6.587 1.00 0.00 C ATOM 102 O LYS A 11 -7.187 -6.992 -7.216 1.00 0.00 O ATOM 103 CB LYS A 11 -7.688 -5.437 -4.363 1.00 0.00 C ATOM 104 CG LYS A 11 -8.074 -5.355 -2.896 1.00 0.00 C ATOM 105 CD LYS A 11 -7.118 -6.152 -2.023 1.00 0.00 C ATOM 106 CE LYS A 11 -7.171 -5.691 -0.575 1.00 0.00 C ATOM 107 NZ LYS A 11 -6.131 -6.358 0.257 1.00 0.00 N ATOM 0 H LYS A 11 -6.542 -7.786 -4.600 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.306 -6.773 -4.830 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.601 -5.445 -4.444 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.039 -4.540 -4.873 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.077 -4.313 -2.577 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.088 -5.731 -2.764 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.370 -7.211 -2.078 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.102 -6.046 -2.403 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.033 -4.611 -0.532 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.157 -5.903 -0.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.200 -6.017 1.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.278 -7.387 0.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.188 -6.136 -0.122 1.00 0.00 H new ATOM 121 N PRO A 12 -9.082 -5.775 -7.185 1.00 0.00 N ATOM 122 CA PRO A 12 -9.097 -5.519 -8.628 1.00 0.00 C ATOM 123 C PRO A 12 -7.982 -4.573 -9.061 1.00 0.00 C ATOM 124 O PRO A 12 -7.263 -4.845 -10.022 1.00 0.00 O ATOM 125 CB PRO A 12 -10.466 -4.873 -8.859 1.00 0.00 C ATOM 126 CG PRO A 12 -10.821 -4.259 -7.550 1.00 0.00 C ATOM 127 CD PRO A 12 -10.227 -5.154 -6.498 1.00 0.00 C ATOM 0 HA PRO A 12 -8.937 -6.430 -9.205 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.422 -4.123 -9.649 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.207 -5.613 -9.163 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.422 -3.248 -7.472 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.902 -4.185 -7.434 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.911 -4.589 -5.621 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.943 -5.901 -6.155 1.00 0.00 H new ATOM 135 N TYR A 13 -7.844 -3.463 -8.345 1.00 0.00 N ATOM 136 CA TYR A 13 -6.817 -2.476 -8.657 1.00 0.00 C ATOM 137 C TYR A 13 -5.511 -2.803 -7.938 1.00 0.00 C ATOM 138 O TYR A 13 -5.509 -3.154 -6.758 1.00 0.00 O ATOM 139 CB TYR A 13 -7.291 -1.075 -8.266 1.00 0.00 C ATOM 140 CG TYR A 13 -8.687 -0.752 -8.747 1.00 0.00 C ATOM 141 CD1 TYR A 13 -8.901 -0.217 -10.012 1.00 0.00 C ATOM 142 CD2 TYR A 13 -9.793 -0.980 -7.937 1.00 0.00 C ATOM 143 CE1 TYR A 13 -10.175 0.080 -10.455 1.00 0.00 C ATOM 144 CE2 TYR A 13 -11.070 -0.687 -8.373 1.00 0.00 C ATOM 145 CZ TYR A 13 -11.256 -0.157 -9.633 1.00 0.00 C ATOM 146 OH TYR A 13 -12.527 0.138 -10.070 1.00 0.00 O ATOM 0 H TYR A 13 -8.430 -3.224 -7.545 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.636 -2.504 -9.731 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.259 -0.979 -7.181 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.597 -0.339 -8.672 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.057 -0.030 -10.659 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.651 -1.394 -6.949 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.324 0.496 -11.441 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.919 -0.872 -7.731 1.00 0.00 H new ATOM 0 HH TYR A 13 -13.175 -0.090 -9.371 1.00 0.00 H new ATOM 156 N LYS A 14 -4.401 -2.684 -8.659 1.00 0.00 N ATOM 157 CA LYS A 14 -3.087 -2.964 -8.093 1.00 0.00 C ATOM 158 C LYS A 14 -2.047 -1.981 -8.620 1.00 0.00 C ATOM 159 O LYS A 14 -2.132 -1.524 -9.760 1.00 0.00 O ATOM 160 CB LYS A 14 -2.663 -4.397 -8.421 1.00 0.00 C ATOM 161 CG LYS A 14 -3.646 -5.449 -7.938 1.00 0.00 C ATOM 162 CD LYS A 14 -4.765 -5.669 -8.943 1.00 0.00 C ATOM 163 CE LYS A 14 -4.414 -6.766 -9.936 1.00 0.00 C ATOM 164 NZ LYS A 14 -5.450 -6.907 -10.996 1.00 0.00 N ATOM 0 H LYS A 14 -4.386 -2.395 -9.637 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.153 -2.850 -7.011 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.542 -4.493 -9.500 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.688 -4.590 -7.973 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.120 -6.388 -7.766 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.069 -5.141 -6.982 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.682 -5.933 -8.416 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.962 -4.741 -9.479 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.451 -6.545 -10.396 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.304 -7.713 -9.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.834 -7.873 -10.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -6.217 -6.227 -10.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.023 -6.720 -11.926 1.00 0.00 H new ATOM 178 N CYS A 15 -1.065 -1.661 -7.784 1.00 0.00 N ATOM 179 CA CYS A 15 -0.007 -0.733 -8.165 1.00 0.00 C ATOM 180 C CYS A 15 0.912 -1.356 -9.212 1.00 0.00 C ATOM 181 O CYS A 15 1.002 -2.579 -9.326 1.00 0.00 O ATOM 182 CB CYS A 15 0.807 -0.322 -6.937 1.00 0.00 C ATOM 183 SG CYS A 15 1.896 1.113 -7.212 1.00 0.00 S ATOM 0 H CYS A 15 -0.980 -2.031 -6.837 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.473 0.153 -8.596 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.122 -0.094 -6.120 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.414 -1.169 -6.617 1.00 0.00 H new ATOM 188 N VAL A 16 1.592 -0.507 -9.976 1.00 0.00 N ATOM 189 CA VAL A 16 2.505 -0.973 -11.012 1.00 0.00 C ATOM 190 C VAL A 16 3.957 -0.801 -10.583 1.00 0.00 C ATOM 191 O VAL A 16 4.867 -1.350 -11.205 1.00 0.00 O ATOM 192 CB VAL A 16 2.280 -0.221 -12.338 1.00 0.00 C ATOM 193 CG1 VAL A 16 2.743 1.223 -12.218 1.00 0.00 C ATOM 194 CG2 VAL A 16 2.997 -0.927 -13.479 1.00 0.00 C ATOM 0 H VAL A 16 1.527 0.508 -9.897 1.00 0.00 H new ATOM 0 HA VAL A 16 2.297 -2.032 -11.164 1.00 0.00 H new ATOM 0 HB VAL A 16 1.212 -0.218 -12.557 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.576 1.738 -13.164 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.180 1.721 -11.429 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.805 1.245 -11.975 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.827 -0.382 -14.408 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.066 -0.963 -13.270 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.612 -1.942 -13.578 1.00 0.00 H new ATOM 204 N GLU A 17 4.167 -0.036 -9.517 1.00 0.00 N ATOM 205 CA GLU A 17 5.511 0.209 -9.005 1.00 0.00 C ATOM 206 C GLU A 17 5.939 -0.902 -8.050 1.00 0.00 C ATOM 207 O GLU A 17 7.069 -1.388 -8.112 1.00 0.00 O ATOM 208 CB GLU A 17 5.571 1.561 -8.292 1.00 0.00 C ATOM 209 CG GLU A 17 5.238 2.739 -9.192 1.00 0.00 C ATOM 210 CD GLU A 17 6.378 3.100 -10.125 1.00 0.00 C ATOM 211 OE1 GLU A 17 7.052 2.175 -10.623 1.00 0.00 O ATOM 212 OE2 GLU A 17 6.595 4.308 -10.357 1.00 0.00 O ATOM 0 H GLU A 17 3.425 0.425 -8.991 1.00 0.00 H new ATOM 0 HA GLU A 17 6.198 0.223 -9.851 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.878 1.550 -7.451 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.570 1.701 -7.880 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.352 2.502 -9.781 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.990 3.603 -8.576 1.00 0.00 H new ATOM 219 N CYS A 18 5.029 -1.298 -7.167 1.00 0.00 N ATOM 220 CA CYS A 18 5.311 -2.350 -6.198 1.00 0.00 C ATOM 221 C CYS A 18 4.421 -3.566 -6.439 1.00 0.00 C ATOM 222 O CYS A 18 4.866 -4.707 -6.327 1.00 0.00 O ATOM 223 CB CYS A 18 5.107 -1.829 -4.774 1.00 0.00 C ATOM 224 SG CYS A 18 3.492 -1.031 -4.499 1.00 0.00 S ATOM 0 H CYS A 18 4.090 -0.906 -7.102 1.00 0.00 H new ATOM 0 HA CYS A 18 6.351 -2.653 -6.322 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.214 -2.659 -4.076 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.897 -1.115 -4.543 1.00 0.00 H new ATOM 229 N GLY A 19 3.159 -3.311 -6.771 1.00 0.00 N ATOM 230 CA GLY A 19 2.225 -4.393 -7.024 1.00 0.00 C ATOM 231 C GLY A 19 1.198 -4.542 -5.919 1.00 0.00 C ATOM 232 O GLY A 19 0.537 -5.575 -5.810 1.00 0.00 O ATOM 0 H GLY A 19 2.767 -2.375 -6.869 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.713 -4.214 -7.970 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.776 -5.327 -7.132 1.00 0.00 H new ATOM 236 N LYS A 20 1.063 -3.508 -5.095 1.00 0.00 N ATOM 237 CA LYS A 20 0.109 -3.527 -3.993 1.00 0.00 C ATOM 238 C LYS A 20 -1.293 -3.863 -4.491 1.00 0.00 C ATOM 239 O LYS A 20 -1.489 -4.156 -5.670 1.00 0.00 O ATOM 240 CB LYS A 20 0.097 -2.173 -3.279 1.00 0.00 C ATOM 241 CG LYS A 20 -0.052 -2.283 -1.771 1.00 0.00 C ATOM 242 CD LYS A 20 1.300 -2.354 -1.080 1.00 0.00 C ATOM 243 CE LYS A 20 1.784 -3.790 -0.950 1.00 0.00 C ATOM 244 NZ LYS A 20 2.969 -3.896 -0.054 1.00 0.00 N ATOM 0 H LYS A 20 1.603 -2.646 -5.170 1.00 0.00 H new ATOM 0 HA LYS A 20 0.420 -4.300 -3.290 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.022 -1.643 -3.507 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.721 -1.571 -3.674 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.608 -1.424 -1.396 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.634 -3.172 -1.526 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.029 -1.773 -1.644 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.229 -1.902 -0.091 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.977 -4.411 -0.561 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.038 -4.178 -1.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.269 -4.890 0.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.747 -3.323 -0.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.719 -3.549 0.894 1.00 0.00 H new ATOM 258 N GLY A 21 -2.265 -3.818 -3.585 1.00 0.00 N ATOM 259 CA GLY A 21 -3.636 -4.118 -3.953 1.00 0.00 C ATOM 260 C GLY A 21 -4.640 -3.290 -3.176 1.00 0.00 C ATOM 261 O GLY A 21 -4.623 -3.276 -1.945 1.00 0.00 O ATOM 0 H GLY A 21 -2.127 -3.579 -2.603 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.770 -3.939 -5.020 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.832 -5.176 -3.781 1.00 0.00 H new ATOM 265 N TYR A 22 -5.515 -2.596 -3.896 1.00 0.00 N ATOM 266 CA TYR A 22 -6.528 -1.758 -3.266 1.00 0.00 C ATOM 267 C TYR A 22 -7.914 -2.063 -3.827 1.00 0.00 C ATOM 268 O TYR A 22 -8.106 -2.120 -5.042 1.00 0.00 O ATOM 269 CB TYR A 22 -6.197 -0.279 -3.472 1.00 0.00 C ATOM 270 CG TYR A 22 -5.012 0.195 -2.661 1.00 0.00 C ATOM 271 CD1 TYR A 22 -3.714 0.033 -3.130 1.00 0.00 C ATOM 272 CD2 TYR A 22 -5.190 0.806 -1.426 1.00 0.00 C ATOM 273 CE1 TYR A 22 -2.629 0.463 -2.392 1.00 0.00 C ATOM 274 CE2 TYR A 22 -4.111 1.241 -0.682 1.00 0.00 C ATOM 275 CZ TYR A 22 -2.832 1.067 -1.169 1.00 0.00 C ATOM 276 OH TYR A 22 -1.754 1.499 -0.431 1.00 0.00 O ATOM 0 H TYR A 22 -5.543 -2.597 -4.916 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.531 -1.978 -2.198 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.997 -0.104 -4.529 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.069 0.320 -3.210 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.551 -0.437 -4.088 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -6.190 0.943 -1.041 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.627 0.327 -2.771 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -4.268 1.715 0.276 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.968 1.570 -1.011 1.00 0.00 H new ATOM 286 N LYS A 23 -8.877 -2.258 -2.933 1.00 0.00 N ATOM 287 CA LYS A 23 -10.246 -2.555 -3.336 1.00 0.00 C ATOM 288 C LYS A 23 -10.795 -1.462 -4.247 1.00 0.00 C ATOM 289 O LYS A 23 -11.512 -1.744 -5.207 1.00 0.00 O ATOM 290 CB LYS A 23 -11.141 -2.704 -2.103 1.00 0.00 C ATOM 291 CG LYS A 23 -12.425 -3.469 -2.372 1.00 0.00 C ATOM 292 CD LYS A 23 -12.909 -4.201 -1.131 1.00 0.00 C ATOM 293 CE LYS A 23 -13.817 -3.322 -0.285 1.00 0.00 C ATOM 294 NZ LYS A 23 -14.013 -3.880 1.081 1.00 0.00 N ATOM 0 H LYS A 23 -8.734 -2.216 -1.924 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.240 -3.494 -3.889 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.582 -3.214 -1.318 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.391 -1.713 -1.724 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -13.197 -2.778 -2.712 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.261 -4.185 -3.177 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -13.445 -5.103 -1.425 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -12.052 -4.519 -0.537 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -13.389 -2.322 -0.211 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -14.784 -3.219 -0.777 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -14.638 -3.252 1.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -14.445 -4.823 1.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -13.093 -3.955 1.561 1.00 0.00 H new ATOM 308 N ARG A 24 -10.453 -0.215 -3.940 1.00 0.00 N ATOM 309 CA ARG A 24 -10.912 0.920 -4.732 1.00 0.00 C ATOM 310 C ARG A 24 -9.742 1.597 -5.440 1.00 0.00 C ATOM 311 O ARG A 24 -8.637 1.670 -4.903 1.00 0.00 O ATOM 312 CB ARG A 24 -11.637 1.930 -3.841 1.00 0.00 C ATOM 313 CG ARG A 24 -11.873 3.274 -4.512 1.00 0.00 C ATOM 314 CD ARG A 24 -12.757 4.173 -3.662 1.00 0.00 C ATOM 315 NE ARG A 24 -12.228 4.341 -2.311 1.00 0.00 N ATOM 316 CZ ARG A 24 -12.625 5.299 -1.480 1.00 0.00 C ATOM 317 NH1 ARG A 24 -13.551 6.168 -1.860 1.00 0.00 N ATOM 318 NH2 ARG A 24 -12.097 5.387 -0.267 1.00 0.00 N ATOM 0 H ARG A 24 -9.860 0.035 -3.149 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.605 0.549 -5.487 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.597 1.511 -3.538 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.055 2.084 -2.932 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -10.917 3.766 -4.690 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -12.338 3.119 -5.485 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -12.848 5.149 -4.140 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -13.760 3.750 -3.609 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.515 3.687 -1.988 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.960 6.102 -2.792 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -13.854 6.902 -1.220 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -11.385 4.719 0.029 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -12.402 6.123 0.370 1.00 0.00 H new ATOM 332 N ARG A 25 -9.993 2.089 -6.649 1.00 0.00 N ATOM 333 CA ARG A 25 -8.961 2.758 -7.431 1.00 0.00 C ATOM 334 C ARG A 25 -8.506 4.042 -6.745 1.00 0.00 C ATOM 335 O ARG A 25 -7.309 4.322 -6.658 1.00 0.00 O ATOM 336 CB ARG A 25 -9.480 3.074 -8.835 1.00 0.00 C ATOM 337 CG ARG A 25 -8.446 3.735 -9.732 1.00 0.00 C ATOM 338 CD ARG A 25 -7.313 2.780 -10.074 1.00 0.00 C ATOM 339 NE ARG A 25 -6.144 3.483 -10.596 1.00 0.00 N ATOM 340 CZ ARG A 25 -6.102 4.048 -11.798 1.00 0.00 C ATOM 341 NH1 ARG A 25 -7.159 3.994 -12.596 1.00 0.00 N ATOM 342 NH2 ARG A 25 -5.002 4.670 -12.202 1.00 0.00 N ATOM 0 H ARG A 25 -10.902 2.037 -7.108 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.107 2.086 -7.509 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.819 2.150 -9.304 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.349 3.727 -8.754 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.924 4.077 -10.650 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.042 4.617 -9.235 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.031 2.219 -9.183 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.659 2.055 -10.811 1.00 0.00 H new ATOM 0 HE ARG A 25 -5.314 3.544 -10.006 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.007 3.518 -12.288 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.124 4.428 -13.518 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.187 4.715 -11.590 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.971 5.103 -13.125 1.00 0.00 H new ATOM 356 N LEU A 26 -9.467 4.820 -6.259 1.00 0.00 N ATOM 357 CA LEU A 26 -9.165 6.076 -5.581 1.00 0.00 C ATOM 358 C LEU A 26 -8.113 5.869 -4.496 1.00 0.00 C ATOM 359 O LEU A 26 -7.180 6.662 -4.364 1.00 0.00 O ATOM 360 CB LEU A 26 -10.437 6.665 -4.968 1.00 0.00 C ATOM 361 CG LEU A 26 -10.362 8.135 -4.551 1.00 0.00 C ATOM 362 CD1 LEU A 26 -9.258 8.344 -3.527 1.00 0.00 C ATOM 363 CD2 LEU A 26 -10.140 9.023 -5.767 1.00 0.00 C ATOM 0 H LEU A 26 -10.462 4.603 -6.322 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.768 6.773 -6.319 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -11.249 6.553 -5.687 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -10.703 6.073 -4.092 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.311 8.412 -4.092 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.220 9.396 -3.242 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -9.460 7.736 -2.645 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.301 8.050 -3.958 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -10.089 10.065 -5.452 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.206 8.745 -6.255 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -10.966 8.895 -6.466 1.00 0.00 H new ATOM 375 N ASP A 27 -8.268 4.800 -3.724 1.00 0.00 N ATOM 376 CA ASP A 27 -7.329 4.487 -2.653 1.00 0.00 C ATOM 377 C ASP A 27 -5.914 4.329 -3.199 1.00 0.00 C ATOM 378 O ASP A 27 -4.985 5.002 -2.750 1.00 0.00 O ATOM 379 CB ASP A 27 -7.756 3.208 -1.930 1.00 0.00 C ATOM 380 CG ASP A 27 -9.071 3.370 -1.193 1.00 0.00 C ATOM 381 OD1 ASP A 27 -9.386 4.508 -0.786 1.00 0.00 O ATOM 382 OD2 ASP A 27 -9.785 2.360 -1.024 1.00 0.00 O ATOM 0 H ASP A 27 -9.035 4.135 -3.820 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.335 5.315 -1.945 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -7.846 2.398 -2.654 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.980 2.918 -1.222 1.00 0.00 H new ATOM 387 N LEU A 28 -5.756 3.437 -4.170 1.00 0.00 N ATOM 388 CA LEU A 28 -4.454 3.189 -4.778 1.00 0.00 C ATOM 389 C LEU A 28 -3.887 4.466 -5.391 1.00 0.00 C ATOM 390 O LEU A 28 -2.714 4.788 -5.204 1.00 0.00 O ATOM 391 CB LEU A 28 -4.567 2.103 -5.849 1.00 0.00 C ATOM 392 CG LEU A 28 -3.398 2.004 -6.831 1.00 0.00 C ATOM 393 CD1 LEU A 28 -2.344 1.040 -6.309 1.00 0.00 C ATOM 394 CD2 LEU A 28 -3.890 1.568 -8.203 1.00 0.00 C ATOM 0 H LEU A 28 -6.514 2.873 -4.554 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.775 2.850 -3.996 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.680 1.140 -5.351 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.480 2.276 -6.418 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.944 2.990 -6.927 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.520 0.982 -7.020 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.970 1.395 -5.349 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.785 0.051 -6.184 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.045 1.503 -8.889 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.370 0.592 -8.124 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.608 2.296 -8.580 1.00 0.00 H new ATOM 406 N ASP A 29 -4.729 5.190 -6.120 1.00 0.00 N ATOM 407 CA ASP A 29 -4.314 6.434 -6.757 1.00 0.00 C ATOM 408 C ASP A 29 -3.567 7.327 -5.771 1.00 0.00 C ATOM 409 O ASP A 29 -2.650 8.057 -6.149 1.00 0.00 O ATOM 410 CB ASP A 29 -5.529 7.176 -7.317 1.00 0.00 C ATOM 411 CG ASP A 29 -5.144 8.446 -8.050 1.00 0.00 C ATOM 412 OD1 ASP A 29 -4.402 8.352 -9.050 1.00 0.00 O ATOM 413 OD2 ASP A 29 -5.585 9.534 -7.625 1.00 0.00 O ATOM 0 H ASP A 29 -5.703 4.937 -6.284 1.00 0.00 H new ATOM 0 HA ASP A 29 -3.640 6.186 -7.577 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.072 6.518 -7.996 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -6.208 7.423 -6.501 1.00 0.00 H new ATOM 418 N PHE A 30 -3.967 7.265 -4.505 1.00 0.00 N ATOM 419 CA PHE A 30 -3.337 8.070 -3.464 1.00 0.00 C ATOM 420 C PHE A 30 -2.056 7.407 -2.965 1.00 0.00 C ATOM 421 O PHE A 30 -1.174 8.070 -2.419 1.00 0.00 O ATOM 422 CB PHE A 30 -4.304 8.280 -2.297 1.00 0.00 C ATOM 423 CG PHE A 30 -4.093 9.577 -1.570 1.00 0.00 C ATOM 424 CD1 PHE A 30 -3.081 9.704 -0.633 1.00 0.00 C ATOM 425 CD2 PHE A 30 -4.907 10.669 -1.823 1.00 0.00 C ATOM 426 CE1 PHE A 30 -2.884 10.896 0.038 1.00 0.00 C ATOM 427 CE2 PHE A 30 -4.715 11.864 -1.156 1.00 0.00 C ATOM 428 CZ PHE A 30 -3.702 11.977 -0.223 1.00 0.00 C ATOM 0 H PHE A 30 -4.724 6.666 -4.175 1.00 0.00 H new ATOM 0 HA PHE A 30 -3.081 9.039 -3.893 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.327 8.245 -2.672 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.195 7.456 -1.592 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.438 8.862 -0.424 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.701 10.585 -2.550 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -2.091 10.982 0.766 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.356 12.708 -1.364 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.551 12.909 0.301 1.00 0.00 H new ATOM 438 N HIS A 31 -1.962 6.095 -3.157 1.00 0.00 N ATOM 439 CA HIS A 31 -0.790 5.342 -2.727 1.00 0.00 C ATOM 440 C HIS A 31 0.414 5.661 -3.608 1.00 0.00 C ATOM 441 O HIS A 31 1.512 5.904 -3.109 1.00 0.00 O ATOM 442 CB HIS A 31 -1.080 3.841 -2.763 1.00 0.00 C ATOM 443 CG HIS A 31 0.138 3.001 -2.998 1.00 0.00 C ATOM 444 ND1 HIS A 31 1.020 2.658 -1.996 1.00 0.00 N ATOM 445 CD2 HIS A 31 0.616 2.433 -4.129 1.00 0.00 C ATOM 446 CE1 HIS A 31 1.990 1.917 -2.501 1.00 0.00 C ATOM 447 NE2 HIS A 31 1.768 1.765 -3.794 1.00 0.00 N ATOM 0 H HIS A 31 -2.683 5.532 -3.607 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.557 5.634 -1.703 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.539 3.545 -1.820 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.808 3.639 -3.549 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.937 2.933 -1.017 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.174 2.494 -5.112 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.823 1.505 -1.950 1.00 0.00 H new ATOM 455 N GLN A 32 0.199 5.656 -4.919 1.00 0.00 N ATOM 456 CA GLN A 32 1.268 5.944 -5.869 1.00 0.00 C ATOM 457 C GLN A 32 2.038 7.195 -5.460 1.00 0.00 C ATOM 458 O GLN A 32 3.180 7.395 -5.873 1.00 0.00 O ATOM 459 CB GLN A 32 0.694 6.121 -7.276 1.00 0.00 C ATOM 460 CG GLN A 32 0.257 4.817 -7.923 1.00 0.00 C ATOM 461 CD GLN A 32 -0.764 5.026 -9.025 1.00 0.00 C ATOM 462 OE1 GLN A 32 -0.699 6.005 -9.770 1.00 0.00 O ATOM 463 NE2 GLN A 32 -1.715 4.106 -9.134 1.00 0.00 N ATOM 0 H GLN A 32 -0.705 5.456 -5.348 1.00 0.00 H new ATOM 0 HA GLN A 32 1.957 5.100 -5.869 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.159 6.797 -7.229 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.444 6.597 -7.908 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.130 4.309 -8.333 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.165 4.161 -7.161 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.731 3.311 -8.495 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.430 4.194 -9.856 1.00 0.00 H new ATOM 472 N ARG A 33 1.405 8.033 -4.645 1.00 0.00 N ATOM 473 CA ARG A 33 2.031 9.266 -4.181 1.00 0.00 C ATOM 474 C ARG A 33 3.447 9.001 -3.678 1.00 0.00 C ATOM 475 O ARG A 33 4.354 9.805 -3.892 1.00 0.00 O ATOM 476 CB ARG A 33 1.193 9.901 -3.070 1.00 0.00 C ATOM 477 CG ARG A 33 -0.017 10.665 -3.581 1.00 0.00 C ATOM 478 CD ARG A 33 -0.557 11.621 -2.529 1.00 0.00 C ATOM 479 NE ARG A 33 0.078 12.934 -2.606 1.00 0.00 N ATOM 480 CZ ARG A 33 -0.173 13.817 -3.566 1.00 0.00 C ATOM 481 NH1 ARG A 33 -1.043 13.529 -4.525 1.00 0.00 N ATOM 482 NH2 ARG A 33 0.444 14.991 -3.568 1.00 0.00 N ATOM 0 H ARG A 33 0.460 7.881 -4.293 1.00 0.00 H new ATOM 0 HA ARG A 33 2.087 9.955 -5.023 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.857 9.120 -2.388 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.823 10.578 -2.493 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.256 11.224 -4.476 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.798 9.961 -3.870 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.634 11.731 -2.657 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.396 11.198 -1.538 1.00 0.00 H new ATOM 0 HE ARG A 33 0.751 13.187 -1.883 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.521 12.628 -4.526 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.234 14.209 -5.261 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.113 15.217 -2.832 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.250 15.668 -4.306 1.00 0.00 H new ATOM 496 N VAL A 34 3.628 7.868 -3.007 1.00 0.00 N ATOM 497 CA VAL A 34 4.933 7.496 -2.473 1.00 0.00 C ATOM 498 C VAL A 34 5.930 7.227 -3.595 1.00 0.00 C ATOM 499 O VAL A 34 7.118 7.526 -3.469 1.00 0.00 O ATOM 500 CB VAL A 34 4.838 6.247 -1.576 1.00 0.00 C ATOM 501 CG1 VAL A 34 3.758 6.429 -0.520 1.00 0.00 C ATOM 502 CG2 VAL A 34 4.570 5.008 -2.416 1.00 0.00 C ATOM 0 H VAL A 34 2.888 7.192 -2.820 1.00 0.00 H new ATOM 0 HA VAL A 34 5.281 8.338 -1.875 1.00 0.00 H new ATOM 0 HB VAL A 34 5.792 6.113 -1.066 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.705 5.537 0.104 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.998 7.292 0.101 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.796 6.588 -1.007 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.506 4.135 -1.767 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.630 5.130 -2.954 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.382 4.870 -3.130 1.00 0.00 H new ATOM 512 N HIS A 35 5.438 6.662 -4.693 1.00 0.00 N ATOM 513 CA HIS A 35 6.286 6.354 -5.839 1.00 0.00 C ATOM 514 C HIS A 35 6.616 7.619 -6.626 1.00 0.00 C ATOM 515 O HIS A 35 7.711 7.756 -7.172 1.00 0.00 O ATOM 516 CB HIS A 35 5.598 5.337 -6.750 1.00 0.00 C ATOM 517 CG HIS A 35 5.476 3.974 -6.142 1.00 0.00 C ATOM 518 ND1 HIS A 35 6.549 3.123 -5.980 1.00 0.00 N ATOM 519 CD2 HIS A 35 4.399 3.316 -5.653 1.00 0.00 C ATOM 520 CE1 HIS A 35 6.136 2.000 -5.419 1.00 0.00 C ATOM 521 NE2 HIS A 35 4.835 2.092 -5.210 1.00 0.00 N ATOM 0 H HIS A 35 4.457 6.408 -4.813 1.00 0.00 H new ATOM 0 HA HIS A 35 7.217 5.926 -5.467 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.603 5.703 -7.003 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.157 5.261 -7.683 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.511 3.328 -6.251 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.385 3.685 -5.618 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.757 1.151 -5.173 1.00 0.00 H new ATOM 529 N THR A 36 5.660 8.541 -6.683 1.00 0.00 N ATOM 530 CA THR A 36 5.848 9.793 -7.404 1.00 0.00 C ATOM 531 C THR A 36 6.903 10.663 -6.731 1.00 0.00 C ATOM 532 O THR A 36 7.779 11.218 -7.393 1.00 0.00 O ATOM 533 CB THR A 36 4.532 10.587 -7.504 1.00 0.00 C ATOM 534 OG1 THR A 36 4.138 11.047 -6.207 1.00 0.00 O ATOM 535 CG2 THR A 36 3.427 9.730 -8.102 1.00 0.00 C ATOM 0 H THR A 36 4.747 8.444 -6.238 1.00 0.00 H new ATOM 0 HA THR A 36 6.183 9.532 -8.408 1.00 0.00 H new ATOM 0 HB THR A 36 4.699 11.444 -8.157 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.256 10.326 -5.554 1.00 0.00 H new ATOM 0 HG21 THR A 36 2.507 10.312 -8.163 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.718 9.406 -9.101 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.262 8.856 -7.471 1.00 0.00 H new ATOM 543 N GLY A 37 6.814 10.778 -5.409 1.00 0.00 N ATOM 544 CA GLY A 37 7.768 11.582 -4.668 1.00 0.00 C ATOM 545 C GLY A 37 7.401 11.713 -3.203 1.00 0.00 C ATOM 546 O GLY A 37 8.276 11.817 -2.345 1.00 0.00 O ATOM 0 H GLY A 37 6.098 10.328 -4.838 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.759 11.135 -4.753 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.827 12.574 -5.115 1.00 0.00 H new ATOM 550 N GLU A 38 6.102 11.711 -2.917 1.00 0.00 N ATOM 551 CA GLU A 38 5.623 11.833 -1.546 1.00 0.00 C ATOM 552 C GLU A 38 6.551 11.106 -0.577 1.00 0.00 C ATOM 553 O GLU A 38 6.730 11.528 0.565 1.00 0.00 O ATOM 554 CB GLU A 38 4.204 11.274 -1.426 1.00 0.00 C ATOM 555 CG GLU A 38 3.626 11.373 -0.024 1.00 0.00 C ATOM 556 CD GLU A 38 2.484 10.402 0.206 1.00 0.00 C ATOM 557 OE1 GLU A 38 1.331 10.756 -0.115 1.00 0.00 O ATOM 558 OE2 GLU A 38 2.744 9.288 0.708 1.00 0.00 O ATOM 0 H GLU A 38 5.364 11.626 -3.616 1.00 0.00 H new ATOM 0 HA GLU A 38 5.612 12.891 -1.286 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.552 11.809 -2.117 1.00 0.00 H new ATOM 0 HB3 GLU A 38 4.207 10.229 -1.735 1.00 0.00 H new ATOM 0 HG2 GLU A 38 4.414 11.181 0.704 1.00 0.00 H new ATOM 0 HG3 GLU A 38 3.274 12.390 0.149 1.00 0.00 H new ATOM 565 N LYS A 39 7.139 10.009 -1.042 1.00 0.00 N ATOM 566 CA LYS A 39 8.050 9.221 -0.220 1.00 0.00 C ATOM 567 C LYS A 39 9.356 9.972 0.018 1.00 0.00 C ATOM 568 O LYS A 39 9.807 10.108 1.156 1.00 0.00 O ATOM 569 CB LYS A 39 8.338 7.875 -0.888 1.00 0.00 C ATOM 570 CG LYS A 39 9.395 7.053 -0.170 1.00 0.00 C ATOM 571 CD LYS A 39 8.810 6.307 1.017 1.00 0.00 C ATOM 572 CE LYS A 39 8.283 4.939 0.611 1.00 0.00 C ATOM 573 NZ LYS A 39 7.465 4.318 1.690 1.00 0.00 N ATOM 0 H LYS A 39 7.001 9.645 -1.985 1.00 0.00 H new ATOM 0 HA LYS A 39 7.571 9.046 0.743 1.00 0.00 H new ATOM 0 HB2 LYS A 39 7.414 7.299 -0.938 1.00 0.00 H new ATOM 0 HB3 LYS A 39 8.661 8.050 -1.914 1.00 0.00 H new ATOM 0 HG2 LYS A 39 9.838 6.341 -0.866 1.00 0.00 H new ATOM 0 HG3 LYS A 39 10.197 7.708 0.170 1.00 0.00 H new ATOM 0 HD2 LYS A 39 9.573 6.190 1.787 1.00 0.00 H new ATOM 0 HD3 LYS A 39 8.003 6.894 1.455 1.00 0.00 H new ATOM 0 HE2 LYS A 39 7.680 5.035 -0.292 1.00 0.00 H new ATOM 0 HE3 LYS A 39 9.120 4.285 0.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 7.124 3.387 1.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 8.047 4.203 2.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 6.652 4.930 1.905 1.00 0.00 H new ATOM 587 N LEU A 40 9.958 10.459 -1.061 1.00 0.00 N ATOM 588 CA LEU A 40 11.212 11.199 -0.970 1.00 0.00 C ATOM 589 C LEU A 40 10.979 12.599 -0.412 1.00 0.00 C ATOM 590 O LEU A 40 10.342 13.436 -1.053 1.00 0.00 O ATOM 591 CB LEU A 40 11.875 11.289 -2.345 1.00 0.00 C ATOM 592 CG LEU A 40 12.800 12.486 -2.567 1.00 0.00 C ATOM 593 CD1 LEU A 40 14.020 12.392 -1.663 1.00 0.00 C ATOM 594 CD2 LEU A 40 13.221 12.572 -4.027 1.00 0.00 C ATOM 0 H LEU A 40 9.598 10.355 -2.010 1.00 0.00 H new ATOM 0 HA LEU A 40 11.873 10.662 -0.290 1.00 0.00 H new ATOM 0 HB2 LEU A 40 12.448 10.377 -2.510 1.00 0.00 H new ATOM 0 HB3 LEU A 40 11.092 11.315 -3.103 1.00 0.00 H new ATOM 0 HG LEU A 40 12.254 13.395 -2.313 1.00 0.00 H new ATOM 0 HD11 LEU A 40 14.667 13.252 -1.835 1.00 0.00 H new ATOM 0 HD12 LEU A 40 13.701 12.380 -0.621 1.00 0.00 H new ATOM 0 HD13 LEU A 40 14.568 11.476 -1.885 1.00 0.00 H new ATOM 0 HD21 LEU A 40 13.879 13.430 -4.166 1.00 0.00 H new ATOM 0 HD22 LEU A 40 13.749 11.661 -4.308 1.00 0.00 H new ATOM 0 HD23 LEU A 40 12.337 12.687 -4.654 1.00 0.00 H new ATOM 606 N SER A 41 11.500 12.849 0.785 1.00 0.00 N ATOM 607 CA SER A 41 11.348 14.148 1.430 1.00 0.00 C ATOM 608 C SER A 41 12.709 14.757 1.752 1.00 0.00 C ATOM 609 O SER A 41 12.939 15.944 1.525 1.00 0.00 O ATOM 610 CB SER A 41 10.522 14.011 2.710 1.00 0.00 C ATOM 611 OG SER A 41 10.310 15.273 3.318 1.00 0.00 O ATOM 0 H SER A 41 12.031 12.169 1.328 1.00 0.00 H new ATOM 0 HA SER A 41 10.827 14.811 0.739 1.00 0.00 H new ATOM 0 HB2 SER A 41 9.562 13.549 2.479 1.00 0.00 H new ATOM 0 HB3 SER A 41 11.034 13.349 3.408 1.00 0.00 H new ATOM 0 HG SER A 41 9.778 15.158 4.133 1.00 0.00 H new ATOM 617 N GLY A 42 13.608 13.935 2.282 1.00 0.00 N ATOM 618 CA GLY A 42 14.935 14.410 2.628 1.00 0.00 C ATOM 619 C GLY A 42 15.596 13.560 3.695 1.00 0.00 C ATOM 620 O GLY A 42 15.666 13.938 4.865 1.00 0.00 O ATOM 0 H GLY A 42 13.442 12.948 2.478 1.00 0.00 H new ATOM 0 HA2 GLY A 42 15.559 14.416 1.735 1.00 0.00 H new ATOM 0 HA3 GLY A 42 14.869 15.440 2.978 1.00 0.00 H new ATOM 624 N PRO A 43 16.094 12.381 3.294 1.00 0.00 N ATOM 625 CA PRO A 43 16.760 11.450 4.209 1.00 0.00 C ATOM 626 C PRO A 43 18.113 11.971 4.684 1.00 0.00 C ATOM 627 O PRO A 43 18.489 13.106 4.390 1.00 0.00 O ATOM 628 CB PRO A 43 16.941 10.188 3.363 1.00 0.00 C ATOM 629 CG PRO A 43 16.964 10.676 1.955 1.00 0.00 C ATOM 630 CD PRO A 43 16.046 11.866 1.915 1.00 0.00 C ATOM 0 HA PRO A 43 16.181 11.290 5.119 1.00 0.00 H new ATOM 0 HB2 PRO A 43 17.866 9.670 3.618 1.00 0.00 H new ATOM 0 HB3 PRO A 43 16.126 9.483 3.524 1.00 0.00 H new ATOM 0 HG2 PRO A 43 17.975 10.952 1.654 1.00 0.00 H new ATOM 0 HG3 PRO A 43 16.628 9.900 1.267 1.00 0.00 H new ATOM 0 HD2 PRO A 43 16.386 12.611 1.196 1.00 0.00 H new ATOM 0 HD3 PRO A 43 15.034 11.583 1.627 1.00 0.00 H new ATOM 638 N SER A 44 18.839 11.135 5.418 1.00 0.00 N ATOM 639 CA SER A 44 20.149 11.513 5.936 1.00 0.00 C ATOM 640 C SER A 44 21.194 10.456 5.594 1.00 0.00 C ATOM 641 O SER A 44 20.963 9.259 5.768 1.00 0.00 O ATOM 642 CB SER A 44 20.084 11.711 7.452 1.00 0.00 C ATOM 643 OG SER A 44 19.832 10.485 8.116 1.00 0.00 O ATOM 0 H SER A 44 18.543 10.191 5.668 1.00 0.00 H new ATOM 0 HA SER A 44 20.441 12.452 5.466 1.00 0.00 H new ATOM 0 HB2 SER A 44 21.024 12.134 7.807 1.00 0.00 H new ATOM 0 HB3 SER A 44 19.300 12.428 7.695 1.00 0.00 H new ATOM 0 HG SER A 44 19.797 10.638 9.083 1.00 0.00 H new ATOM 649 N SER A 45 22.346 10.907 5.107 1.00 0.00 N ATOM 650 CA SER A 45 23.427 10.001 4.737 1.00 0.00 C ATOM 651 C SER A 45 24.331 9.717 5.932 1.00 0.00 C ATOM 652 O SER A 45 24.779 10.635 6.618 1.00 0.00 O ATOM 653 CB SER A 45 24.248 10.594 3.591 1.00 0.00 C ATOM 654 OG SER A 45 24.806 9.573 2.782 1.00 0.00 O ATOM 0 H SER A 45 22.555 11.895 4.960 1.00 0.00 H new ATOM 0 HA SER A 45 22.984 9.061 4.408 1.00 0.00 H new ATOM 0 HB2 SER A 45 23.615 11.240 2.982 1.00 0.00 H new ATOM 0 HB3 SER A 45 25.045 11.218 3.995 1.00 0.00 H new ATOM 0 HG SER A 45 25.325 9.978 2.056 1.00 0.00 H new ATOM 660 N GLY A 46 24.596 8.437 6.176 1.00 0.00 N ATOM 661 CA GLY A 46 25.446 8.053 7.288 1.00 0.00 C ATOM 662 C GLY A 46 26.122 6.715 7.066 1.00 0.00 C ATOM 663 O GLY A 46 25.606 5.699 7.528 1.00 0.00 O ATOM 0 H GLY A 46 24.237 7.659 5.623 1.00 0.00 H new ATOM 0 HA2 GLY A 46 26.206 8.819 7.442 1.00 0.00 H new ATOM 0 HA3 GLY A 46 24.849 8.008 8.199 1.00 0.00 H new TER 667 GLY A 46 HETATM 668 ZN ZN A 201 3.172 1.069 -5.193 1.00 0.00 ZN