USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 302 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 Set 1.1: A 11 LYS NZ :NH3+ -168:sc= 0.429 (180deg=0) USER MOD Set 1.2: A 23 THR OG1 : rot 103:sc= 0.386 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 61:sc= 0.617 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.0599 X(o=-0.06,f=-0.063) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-1.8!) USER MOD Single : A 25 ASN : amide:sc= 0.0663 K(o=0.066,f=-3.1!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -1.45 X(o=-1.4,f=-1.8) USER MOD Single : A 29 HIS : no HD1:sc= -0.302 X(o=-0.3,f=-0.089) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.621 K(o=-0.62,f=-2.2!) USER MOD Single : A 36 THR OG1 : rot -95:sc= 1.19 USER MOD Single : A 39 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0111) 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 -7.511 -12.929 17.649 1.00 0.00 N ATOM 2 CA GLY A 1 -6.978 -14.214 18.063 1.00 0.00 C ATOM 3 C GLY A 1 -7.830 -15.375 17.591 1.00 0.00 C ATOM 4 O GLY A 1 -8.489 -16.036 18.393 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.893 -12.168 17.996 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.557 -12.891 16.611 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.466 -12.806 18.043 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.967 -14.327 17.672 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.904 -14.240 19.150 1.00 0.00 H new ATOM 8 N SER A 2 -7.819 -15.623 16.285 1.00 0.00 N ATOM 9 CA SER A 2 -8.601 -16.709 15.707 1.00 0.00 C ATOM 10 C SER A 2 -8.063 -17.095 14.333 1.00 0.00 C ATOM 11 O SER A 2 -8.067 -16.288 13.403 1.00 0.00 O ATOM 12 CB SER A 2 -10.072 -16.303 15.595 1.00 0.00 C ATOM 13 OG SER A 2 -10.882 -17.410 15.239 1.00 0.00 O ATOM 0 H SER A 2 -7.277 -15.086 15.608 1.00 0.00 H new ATOM 0 HA SER A 2 -8.519 -17.573 16.366 1.00 0.00 H new ATOM 0 HB2 SER A 2 -10.412 -15.891 16.545 1.00 0.00 H new ATOM 0 HB3 SER A 2 -10.179 -15.515 14.849 1.00 0.00 H new ATOM 0 HG SER A 2 -11.817 -17.124 15.176 1.00 0.00 H new ATOM 19 N SER A 3 -7.599 -18.335 14.213 1.00 0.00 N ATOM 20 CA SER A 3 -7.053 -18.828 12.954 1.00 0.00 C ATOM 21 C SER A 3 -8.172 -19.215 11.991 1.00 0.00 C ATOM 22 O SER A 3 -8.694 -20.328 12.044 1.00 0.00 O ATOM 23 CB SER A 3 -6.142 -20.031 13.205 1.00 0.00 C ATOM 24 OG SER A 3 -5.528 -20.465 12.004 1.00 0.00 O ATOM 0 H SER A 3 -7.590 -19.016 14.972 1.00 0.00 H new ATOM 0 HA SER A 3 -6.469 -18.027 12.501 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.376 -19.765 13.933 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.722 -20.847 13.636 1.00 0.00 H new ATOM 0 HG SER A 3 -4.950 -21.234 12.191 1.00 0.00 H new ATOM 30 N GLY A 4 -8.534 -18.287 11.111 1.00 0.00 N ATOM 31 CA GLY A 4 -9.588 -18.549 10.148 1.00 0.00 C ATOM 32 C GLY A 4 -9.159 -18.256 8.724 1.00 0.00 C ATOM 33 O GLY A 4 -7.972 -18.079 8.450 1.00 0.00 O ATOM 0 H GLY A 4 -8.117 -17.359 11.047 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.894 -19.592 10.224 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.459 -17.942 10.394 1.00 0.00 H new ATOM 37 N SER A 5 -10.127 -18.206 7.814 1.00 0.00 N ATOM 38 CA SER A 5 -9.842 -17.938 6.410 1.00 0.00 C ATOM 39 C SER A 5 -10.975 -17.142 5.768 1.00 0.00 C ATOM 40 O SER A 5 -11.960 -16.803 6.425 1.00 0.00 O ATOM 41 CB SER A 5 -9.631 -19.250 5.651 1.00 0.00 C ATOM 42 OG SER A 5 -10.868 -19.883 5.374 1.00 0.00 O ATOM 0 H SER A 5 -11.115 -18.348 8.024 1.00 0.00 H new ATOM 0 HA SER A 5 -8.929 -17.345 6.357 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.103 -19.053 4.718 1.00 0.00 H new ATOM 0 HB3 SER A 5 -9.001 -19.917 6.240 1.00 0.00 H new ATOM 0 HG SER A 5 -10.706 -20.718 4.887 1.00 0.00 H new ATOM 48 N SER A 6 -10.828 -16.848 4.480 1.00 0.00 N ATOM 49 CA SER A 6 -11.836 -16.089 3.749 1.00 0.00 C ATOM 50 C SER A 6 -12.352 -14.924 4.588 1.00 0.00 C ATOM 51 O SER A 6 -13.552 -14.652 4.620 1.00 0.00 O ATOM 52 CB SER A 6 -12.999 -16.999 3.349 1.00 0.00 C ATOM 53 OG SER A 6 -13.836 -17.275 4.458 1.00 0.00 O ATOM 0 H SER A 6 -10.021 -17.124 3.921 1.00 0.00 H new ATOM 0 HA SER A 6 -11.372 -15.688 2.848 1.00 0.00 H new ATOM 0 HB2 SER A 6 -13.581 -16.524 2.559 1.00 0.00 H new ATOM 0 HB3 SER A 6 -12.611 -17.932 2.941 1.00 0.00 H new ATOM 0 HG SER A 6 -14.210 -16.437 4.802 1.00 0.00 H new ATOM 59 N GLY A 7 -11.436 -14.239 5.265 1.00 0.00 N ATOM 60 CA GLY A 7 -11.817 -13.111 6.095 1.00 0.00 C ATOM 61 C GLY A 7 -12.424 -11.978 5.291 1.00 0.00 C ATOM 62 O GLY A 7 -11.850 -11.538 4.295 1.00 0.00 O ATOM 0 H GLY A 7 -10.437 -14.445 5.254 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -12.533 -13.443 6.847 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.940 -12.744 6.629 1.00 0.00 H new ATOM 66 N SER A 8 -13.590 -11.507 5.722 1.00 0.00 N ATOM 67 CA SER A 8 -14.278 -10.422 5.032 1.00 0.00 C ATOM 68 C SER A 8 -14.066 -9.096 5.757 1.00 0.00 C ATOM 69 O SER A 8 -14.217 -9.010 6.975 1.00 0.00 O ATOM 70 CB SER A 8 -15.774 -10.725 4.926 1.00 0.00 C ATOM 71 OG SER A 8 -16.349 -10.909 6.208 1.00 0.00 O ATOM 0 H SER A 8 -14.078 -11.860 6.545 1.00 0.00 H new ATOM 0 HA SER A 8 -13.859 -10.339 4.029 1.00 0.00 H new ATOM 0 HB2 SER A 8 -16.278 -9.907 4.412 1.00 0.00 H new ATOM 0 HB3 SER A 8 -15.925 -11.621 4.324 1.00 0.00 H new ATOM 0 HG SER A 8 -17.306 -11.100 6.113 1.00 0.00 H new ATOM 77 N GLY A 9 -13.715 -8.063 4.997 1.00 0.00 N ATOM 78 CA GLY A 9 -13.487 -6.755 5.582 1.00 0.00 C ATOM 79 C GLY A 9 -12.216 -6.105 5.074 1.00 0.00 C ATOM 80 O GLY A 9 -11.317 -5.792 5.854 1.00 0.00 O ATOM 0 H GLY A 9 -13.585 -8.109 3.986 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -14.336 -6.108 5.360 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -13.434 -6.850 6.667 1.00 0.00 H new ATOM 84 N GLU A 10 -12.139 -5.904 3.762 1.00 0.00 N ATOM 85 CA GLU A 10 -10.966 -5.290 3.151 1.00 0.00 C ATOM 86 C GLU A 10 -11.061 -3.768 3.201 1.00 0.00 C ATOM 87 O GLU A 10 -12.155 -3.202 3.203 1.00 0.00 O ATOM 88 CB GLU A 10 -10.816 -5.756 1.702 1.00 0.00 C ATOM 89 CG GLU A 10 -9.608 -5.164 0.994 1.00 0.00 C ATOM 90 CD GLU A 10 -9.662 -5.353 -0.509 1.00 0.00 C ATOM 91 OE1 GLU A 10 -10.738 -5.119 -1.098 1.00 0.00 O ATOM 92 OE2 GLU A 10 -8.629 -5.737 -1.097 1.00 0.00 O ATOM 0 H GLU A 10 -12.875 -6.157 3.102 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.088 -5.600 3.717 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -10.740 -6.843 1.685 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.717 -5.491 1.149 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.544 -4.100 1.220 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.701 -5.627 1.382 1.00 0.00 H new ATOM 99 N LYS A 11 -9.907 -3.110 3.241 1.00 0.00 N ATOM 100 CA LYS A 11 -9.858 -1.654 3.289 1.00 0.00 C ATOM 101 C LYS A 11 -9.177 -1.091 2.046 1.00 0.00 C ATOM 102 O LYS A 11 -8.134 -1.574 1.607 1.00 0.00 O ATOM 103 CB LYS A 11 -9.115 -1.190 4.545 1.00 0.00 C ATOM 104 CG LYS A 11 -9.801 -1.588 5.840 1.00 0.00 C ATOM 105 CD LYS A 11 -9.219 -0.846 7.031 1.00 0.00 C ATOM 106 CE LYS A 11 -9.392 -1.635 8.319 1.00 0.00 C ATOM 107 NZ LYS A 11 -8.903 -0.878 9.504 1.00 0.00 N ATOM 0 H LYS A 11 -8.993 -3.563 3.241 1.00 0.00 H new ATOM 0 HA LYS A 11 -10.882 -1.282 3.321 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.107 -1.605 4.535 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.013 -0.105 4.516 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.868 -1.379 5.766 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.696 -2.662 5.993 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.160 -0.655 6.860 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.706 0.124 7.130 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.445 -1.882 8.455 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.851 -2.578 8.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.848 -1.515 10.324 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.959 -0.490 9.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.560 -0.100 9.714 1.00 0.00 H new ATOM 121 N PRO A 12 -9.780 -0.043 1.464 1.00 0.00 N ATOM 122 CA PRO A 12 -9.248 0.610 0.264 1.00 0.00 C ATOM 123 C PRO A 12 -7.962 1.380 0.545 1.00 0.00 C ATOM 124 O PRO A 12 -7.015 1.335 -0.241 1.00 0.00 O ATOM 125 CB PRO A 12 -10.368 1.570 -0.144 1.00 0.00 C ATOM 126 CG PRO A 12 -11.108 1.847 1.119 1.00 0.00 C ATOM 127 CD PRO A 12 -11.026 0.585 1.933 1.00 0.00 C ATOM 0 HA PRO A 12 -8.984 -0.111 -0.509 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.966 2.486 -0.576 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.019 1.122 -0.895 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.665 2.686 1.655 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.145 2.112 0.913 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.991 0.798 3.002 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.889 -0.059 1.764 1.00 0.00 H new ATOM 135 N PHE A 13 -7.935 2.087 1.670 1.00 0.00 N ATOM 136 CA PHE A 13 -6.765 2.868 2.054 1.00 0.00 C ATOM 137 C PHE A 13 -5.621 1.956 2.488 1.00 0.00 C ATOM 138 O PHE A 13 -5.711 1.274 3.508 1.00 0.00 O ATOM 139 CB PHE A 13 -7.120 3.834 3.186 1.00 0.00 C ATOM 140 CG PHE A 13 -8.376 4.619 2.934 1.00 0.00 C ATOM 141 CD1 PHE A 13 -8.428 5.558 1.917 1.00 0.00 C ATOM 142 CD2 PHE A 13 -9.503 4.417 3.714 1.00 0.00 C ATOM 143 CE1 PHE A 13 -9.582 6.282 1.682 1.00 0.00 C ATOM 144 CE2 PHE A 13 -10.660 5.137 3.483 1.00 0.00 C ATOM 145 CZ PHE A 13 -10.699 6.071 2.466 1.00 0.00 C ATOM 0 H PHE A 13 -8.710 2.135 2.332 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.440 3.441 1.185 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.233 3.270 4.112 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.292 4.527 3.334 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.557 5.726 1.301 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -9.477 3.689 4.511 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.610 7.012 0.886 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.533 4.970 4.097 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.602 6.635 2.284 1.00 0.00 H new ATOM 155 N GLN A 14 -4.547 1.952 1.705 1.00 0.00 N ATOM 156 CA GLN A 14 -3.386 1.123 2.007 1.00 0.00 C ATOM 157 C GLN A 14 -2.094 1.832 1.613 1.00 0.00 C ATOM 158 O GLN A 14 -2.014 2.455 0.554 1.00 0.00 O ATOM 159 CB GLN A 14 -3.487 -0.219 1.280 1.00 0.00 C ATOM 160 CG GLN A 14 -4.768 -0.980 1.585 1.00 0.00 C ATOM 161 CD GLN A 14 -4.598 -2.481 1.458 1.00 0.00 C ATOM 162 OE1 GLN A 14 -5.383 -3.152 0.787 1.00 0.00 O ATOM 163 NE2 GLN A 14 -3.570 -3.018 2.104 1.00 0.00 N ATOM 0 H GLN A 14 -4.457 2.513 0.858 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.369 0.945 3.082 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -3.423 -0.047 0.206 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -2.632 -0.837 1.555 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -5.097 -0.740 2.596 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.554 -0.648 0.906 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.944 -2.425 2.649 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.406 -4.024 2.056 1.00 0.00 H new ATOM 172 N CYS A 15 -1.085 1.733 2.472 1.00 0.00 N ATOM 173 CA CYS A 15 0.203 2.365 2.215 1.00 0.00 C ATOM 174 C CYS A 15 0.800 1.869 0.900 1.00 0.00 C ATOM 175 O CYS A 15 0.268 0.954 0.273 1.00 0.00 O ATOM 176 CB CYS A 15 1.172 2.083 3.365 1.00 0.00 C ATOM 177 SG CYS A 15 2.514 3.305 3.523 1.00 0.00 S ATOM 0 H CYS A 15 -1.135 1.221 3.353 1.00 0.00 H new ATOM 0 HA CYS A 15 0.043 3.440 2.139 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.611 2.052 4.299 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.610 1.095 3.223 1.00 0.00 H new ATOM 182 N GLU A 16 1.908 2.479 0.492 1.00 0.00 N ATOM 183 CA GLU A 16 2.576 2.100 -0.747 1.00 0.00 C ATOM 184 C GLU A 16 3.956 1.515 -0.464 1.00 0.00 C ATOM 185 O GLU A 16 4.491 0.745 -1.262 1.00 0.00 O ATOM 186 CB GLU A 16 2.702 3.310 -1.676 1.00 0.00 C ATOM 187 CG GLU A 16 2.684 2.949 -3.152 1.00 0.00 C ATOM 188 CD GLU A 16 3.045 4.121 -4.043 1.00 0.00 C ATOM 189 OE1 GLU A 16 2.209 5.039 -4.182 1.00 0.00 O ATOM 190 OE2 GLU A 16 4.162 4.121 -4.601 1.00 0.00 O ATOM 0 H GLU A 16 2.362 3.237 1.001 1.00 0.00 H new ATOM 0 HA GLU A 16 1.971 1.337 -1.237 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.886 4.002 -1.470 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.630 3.835 -1.450 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.383 2.132 -3.331 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.693 2.585 -3.421 1.00 0.00 H new ATOM 197 N GLU A 17 4.528 1.888 0.677 1.00 0.00 N ATOM 198 CA GLU A 17 5.847 1.402 1.064 1.00 0.00 C ATOM 199 C GLU A 17 5.732 0.236 2.042 1.00 0.00 C ATOM 200 O GLU A 17 6.660 -0.560 2.190 1.00 0.00 O ATOM 201 CB GLU A 17 6.666 2.530 1.693 1.00 0.00 C ATOM 202 CG GLU A 17 6.815 3.748 0.796 1.00 0.00 C ATOM 203 CD GLU A 17 7.997 3.637 -0.147 1.00 0.00 C ATOM 204 OE1 GLU A 17 8.292 2.512 -0.600 1.00 0.00 O ATOM 205 OE2 GLU A 17 8.627 4.677 -0.431 1.00 0.00 O ATOM 0 H GLU A 17 4.099 2.525 1.349 1.00 0.00 H new ATOM 0 HA GLU A 17 6.355 1.051 0.165 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.194 2.833 2.627 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.657 2.151 1.945 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.902 3.880 0.215 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.931 4.638 1.414 1.00 0.00 H new ATOM 212 N CYS A 18 4.586 0.142 2.709 1.00 0.00 N ATOM 213 CA CYS A 18 4.347 -0.924 3.674 1.00 0.00 C ATOM 214 C CYS A 18 2.971 -1.550 3.464 1.00 0.00 C ATOM 215 O CYS A 18 2.545 -2.411 4.232 1.00 0.00 O ATOM 216 CB CYS A 18 4.462 -0.384 5.101 1.00 0.00 C ATOM 217 SG CYS A 18 2.975 0.490 5.686 1.00 0.00 S ATOM 0 H CYS A 18 3.808 0.792 2.598 1.00 0.00 H new ATOM 0 HA CYS A 18 5.104 -1.694 3.522 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.672 -1.213 5.776 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.314 0.294 5.154 1.00 0.00 H new ATOM 222 N GLY A 19 2.281 -1.111 2.416 1.00 0.00 N ATOM 223 CA GLY A 19 0.961 -1.638 2.123 1.00 0.00 C ATOM 224 C GLY A 19 0.183 -1.983 3.377 1.00 0.00 C ATOM 225 O GLY A 19 -0.116 -3.150 3.630 1.00 0.00 O ATOM 0 H GLY A 19 2.613 -0.400 1.765 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.401 -0.905 1.542 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.058 -2.529 1.503 1.00 0.00 H new ATOM 229 N LYS A 20 -0.144 -0.966 4.166 1.00 0.00 N ATOM 230 CA LYS A 20 -0.892 -1.166 5.402 1.00 0.00 C ATOM 231 C LYS A 20 -2.394 -1.089 5.148 1.00 0.00 C ATOM 232 O LYS A 20 -2.834 -0.974 4.004 1.00 0.00 O ATOM 233 CB LYS A 20 -0.486 -0.120 6.443 1.00 0.00 C ATOM 234 CG LYS A 20 0.673 -0.555 7.322 1.00 0.00 C ATOM 235 CD LYS A 20 0.188 -1.278 8.568 1.00 0.00 C ATOM 236 CE LYS A 20 -0.131 -0.302 9.690 1.00 0.00 C ATOM 237 NZ LYS A 20 -0.819 -0.971 10.828 1.00 0.00 N ATOM 0 H LYS A 20 0.097 0.006 3.972 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.656 -2.160 5.783 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.216 0.804 5.931 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.346 0.105 7.074 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.335 -1.210 6.755 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.259 0.318 7.611 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.701 -1.862 8.328 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.951 -1.981 8.902 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.791 0.159 10.044 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.761 0.500 9.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.019 -0.272 11.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.712 -1.389 10.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.207 -1.720 11.212 1.00 0.00 H new ATOM 251 N ARG A 21 -3.175 -1.151 6.221 1.00 0.00 N ATOM 252 CA ARG A 21 -4.628 -1.088 6.113 1.00 0.00 C ATOM 253 C ARG A 21 -5.205 -0.095 7.118 1.00 0.00 C ATOM 254 O ARG A 21 -4.819 -0.083 8.287 1.00 0.00 O ATOM 255 CB ARG A 21 -5.238 -2.472 6.340 1.00 0.00 C ATOM 256 CG ARG A 21 -5.079 -3.409 5.154 1.00 0.00 C ATOM 257 CD ARG A 21 -5.019 -4.863 5.596 1.00 0.00 C ATOM 258 NE ARG A 21 -6.347 -5.461 5.692 1.00 0.00 N ATOM 259 CZ ARG A 21 -6.998 -5.976 4.655 1.00 0.00 C ATOM 260 NH1 ARG A 21 -6.446 -5.966 3.450 1.00 0.00 N ATOM 261 NH2 ARG A 21 -8.204 -6.503 4.823 1.00 0.00 N ATOM 0 H ARG A 21 -2.826 -1.245 7.175 1.00 0.00 H new ATOM 0 HA ARG A 21 -4.878 -0.749 5.108 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.773 -2.926 7.215 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.299 -2.360 6.564 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.913 -3.271 4.466 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.170 -3.156 4.608 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.415 -5.432 4.889 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.522 -4.927 6.564 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.800 -5.485 6.606 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.519 -5.562 3.317 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.948 -6.362 2.656 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -8.632 -6.513 5.749 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -8.703 -6.898 4.026 1.00 0.00 H new ATOM 275 N PHE A 22 -6.132 0.737 6.655 1.00 0.00 N ATOM 276 CA PHE A 22 -6.761 1.735 7.512 1.00 0.00 C ATOM 277 C PHE A 22 -8.207 1.979 7.091 1.00 0.00 C ATOM 278 O PHE A 22 -8.547 1.886 5.911 1.00 0.00 O ATOM 279 CB PHE A 22 -5.976 3.047 7.466 1.00 0.00 C ATOM 280 CG PHE A 22 -4.505 2.874 7.715 1.00 0.00 C ATOM 281 CD1 PHE A 22 -3.640 2.590 6.670 1.00 0.00 C ATOM 282 CD2 PHE A 22 -3.986 2.997 8.994 1.00 0.00 C ATOM 283 CE1 PHE A 22 -2.286 2.429 6.897 1.00 0.00 C ATOM 284 CE2 PHE A 22 -2.633 2.838 9.227 1.00 0.00 C ATOM 285 CZ PHE A 22 -1.782 2.555 8.176 1.00 0.00 C ATOM 0 H PHE A 22 -6.464 0.740 5.691 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.757 1.354 8.533 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.119 3.513 6.491 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.384 3.732 8.209 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.028 2.493 5.667 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.647 3.220 9.819 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.623 2.205 6.074 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.242 2.935 10.229 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.724 2.433 8.355 1.00 0.00 H new ATOM 295 N THR A 23 -9.056 2.293 8.065 1.00 0.00 N ATOM 296 CA THR A 23 -10.466 2.549 7.797 1.00 0.00 C ATOM 297 C THR A 23 -10.660 3.904 7.125 1.00 0.00 C ATOM 298 O THR A 23 -11.358 4.011 6.118 1.00 0.00 O ATOM 299 CB THR A 23 -11.300 2.506 9.091 1.00 0.00 C ATOM 300 OG1 THR A 23 -11.081 1.267 9.775 1.00 0.00 O ATOM 301 CG2 THR A 23 -12.782 2.668 8.786 1.00 0.00 C ATOM 0 H THR A 23 -8.791 2.376 9.047 1.00 0.00 H new ATOM 0 HA THR A 23 -10.809 1.761 7.126 1.00 0.00 H new ATOM 0 HB THR A 23 -10.984 3.332 9.728 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.477 1.414 10.533 1.00 0.00 H new ATOM 0 HG21 THR A 23 -13.351 2.634 9.715 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.949 3.625 8.293 1.00 0.00 H new ATOM 0 HG23 THR A 23 -13.109 1.860 8.131 1.00 0.00 H new ATOM 309 N GLN A 24 -10.038 4.934 7.690 1.00 0.00 N ATOM 310 CA GLN A 24 -10.144 6.281 7.144 1.00 0.00 C ATOM 311 C GLN A 24 -8.863 6.676 6.415 1.00 0.00 C ATOM 312 O GLN A 24 -7.785 6.166 6.716 1.00 0.00 O ATOM 313 CB GLN A 24 -10.439 7.285 8.260 1.00 0.00 C ATOM 314 CG GLN A 24 -11.852 7.184 8.811 1.00 0.00 C ATOM 315 CD GLN A 24 -12.844 8.025 8.033 1.00 0.00 C ATOM 316 OE1 GLN A 24 -12.810 8.067 6.803 1.00 0.00 O ATOM 317 NE2 GLN A 24 -13.735 8.702 8.747 1.00 0.00 N ATOM 0 H GLN A 24 -9.456 4.861 8.525 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.966 6.291 6.428 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -9.729 7.131 9.073 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.277 8.294 7.882 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -12.171 6.142 8.792 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.854 7.499 9.854 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -13.727 8.638 9.765 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -14.427 9.286 8.278 1.00 0.00 H new ATOM 326 N ASN A 25 -8.991 7.586 5.455 1.00 0.00 N ATOM 327 CA ASN A 25 -7.843 8.048 4.682 1.00 0.00 C ATOM 328 C ASN A 25 -6.860 8.805 5.569 1.00 0.00 C ATOM 329 O ASN A 25 -5.645 8.664 5.428 1.00 0.00 O ATOM 330 CB ASN A 25 -8.304 8.944 3.531 1.00 0.00 C ATOM 331 CG ASN A 25 -9.111 10.134 4.013 1.00 0.00 C ATOM 332 OD1 ASN A 25 -10.207 9.978 4.552 1.00 0.00 O ATOM 333 ND2 ASN A 25 -8.571 11.332 3.821 1.00 0.00 N ATOM 0 H ASN A 25 -9.877 8.018 5.194 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.337 7.174 4.272 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.434 9.298 2.979 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.905 8.358 2.836 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -9.067 12.170 4.125 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.660 11.414 3.370 1.00 0.00 H new ATOM 340 N SER A 26 -7.393 9.609 6.483 1.00 0.00 N ATOM 341 CA SER A 26 -6.563 10.392 7.392 1.00 0.00 C ATOM 342 C SER A 26 -5.452 9.533 7.987 1.00 0.00 C ATOM 343 O SER A 26 -4.279 9.910 7.962 1.00 0.00 O ATOM 344 CB SER A 26 -7.418 10.988 8.511 1.00 0.00 C ATOM 345 OG SER A 26 -6.631 11.773 9.391 1.00 0.00 O ATOM 0 H SER A 26 -8.397 9.736 6.614 1.00 0.00 H new ATOM 0 HA SER A 26 -6.107 11.202 6.823 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.210 11.601 8.081 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.903 10.187 9.069 1.00 0.00 H new ATOM 0 HG SER A 26 -7.201 12.144 10.097 1.00 0.00 H new ATOM 351 N HIS A 27 -5.828 8.377 8.523 1.00 0.00 N ATOM 352 CA HIS A 27 -4.864 7.463 9.125 1.00 0.00 C ATOM 353 C HIS A 27 -3.713 7.177 8.165 1.00 0.00 C ATOM 354 O HIS A 27 -2.553 7.105 8.573 1.00 0.00 O ATOM 355 CB HIS A 27 -5.548 6.155 9.524 1.00 0.00 C ATOM 356 CG HIS A 27 -4.920 5.487 10.708 1.00 0.00 C ATOM 357 ND1 HIS A 27 -5.599 4.606 11.523 1.00 0.00 N ATOM 358 CD2 HIS A 27 -3.667 5.573 11.212 1.00 0.00 C ATOM 359 CE1 HIS A 27 -4.791 4.181 12.478 1.00 0.00 C ATOM 360 NE2 HIS A 27 -3.612 4.752 12.311 1.00 0.00 N ATOM 0 H HIS A 27 -6.794 8.050 8.553 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.459 7.939 10.018 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.597 6.356 9.744 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.526 5.470 8.677 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -2.860 6.176 10.822 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -5.051 3.485 13.262 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -2.794 4.607 12.902 1.00 0.00 H new ATOM 368 N LEU A 28 -4.042 7.014 6.888 1.00 0.00 N ATOM 369 CA LEU A 28 -3.036 6.734 5.869 1.00 0.00 C ATOM 370 C LEU A 28 -2.175 7.965 5.602 1.00 0.00 C ATOM 371 O LEU A 28 -0.990 7.990 5.934 1.00 0.00 O ATOM 372 CB LEU A 28 -3.708 6.277 4.573 1.00 0.00 C ATOM 373 CG LEU A 28 -2.842 6.326 3.314 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.841 5.181 3.309 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.711 6.282 2.066 1.00 0.00 C ATOM 0 H LEU A 28 -4.997 7.071 6.534 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.392 5.936 6.238 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.057 5.254 4.710 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.590 6.895 4.407 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.289 7.265 3.314 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.234 5.233 2.405 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.196 5.258 4.184 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.375 4.231 3.334 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.077 6.318 1.180 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.292 5.360 2.060 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.387 7.137 2.063 1.00 0.00 H new ATOM 387 N HIS A 29 -2.780 8.985 5.002 1.00 0.00 N ATOM 388 CA HIS A 29 -2.070 10.221 4.693 1.00 0.00 C ATOM 389 C HIS A 29 -1.072 10.564 5.795 1.00 0.00 C ATOM 390 O HIS A 29 0.106 10.800 5.527 1.00 0.00 O ATOM 391 CB HIS A 29 -3.060 11.371 4.509 1.00 0.00 C ATOM 392 CG HIS A 29 -3.589 11.490 3.113 1.00 0.00 C ATOM 393 ND1 HIS A 29 -4.769 12.134 2.807 1.00 0.00 N ATOM 394 CD2 HIS A 29 -3.090 11.043 1.937 1.00 0.00 C ATOM 395 CE1 HIS A 29 -4.974 12.077 1.504 1.00 0.00 C ATOM 396 NE2 HIS A 29 -3.970 11.420 0.952 1.00 0.00 N ATOM 0 H HIS A 29 -3.760 8.980 4.720 1.00 0.00 H new ATOM 0 HA HIS A 29 -1.521 10.073 3.763 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -3.896 11.233 5.195 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -2.573 12.306 4.785 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -2.171 10.492 1.799 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -5.819 12.496 0.979 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -3.865 11.224 -0.044 1.00 0.00 H new ATOM 404 N SER A 30 -1.552 10.590 7.034 1.00 0.00 N ATOM 405 CA SER A 30 -0.703 10.909 8.176 1.00 0.00 C ATOM 406 C SER A 30 0.286 9.780 8.450 1.00 0.00 C ATOM 407 O SER A 30 1.453 10.022 8.760 1.00 0.00 O ATOM 408 CB SER A 30 -1.558 11.166 9.418 1.00 0.00 C ATOM 409 OG SER A 30 -0.770 11.133 10.595 1.00 0.00 O ATOM 0 H SER A 30 -2.524 10.394 7.273 1.00 0.00 H new ATOM 0 HA SER A 30 -0.140 11.812 7.938 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.048 12.136 9.332 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.346 10.415 9.483 1.00 0.00 H new ATOM 0 HG SER A 30 -1.339 11.302 11.375 1.00 0.00 H new ATOM 415 N HIS A 31 -0.190 8.544 8.333 1.00 0.00 N ATOM 416 CA HIS A 31 0.651 7.376 8.567 1.00 0.00 C ATOM 417 C HIS A 31 1.897 7.418 7.687 1.00 0.00 C ATOM 418 O HIS A 31 2.950 6.905 8.062 1.00 0.00 O ATOM 419 CB HIS A 31 -0.135 6.093 8.298 1.00 0.00 C ATOM 420 CG HIS A 31 0.733 4.914 7.979 1.00 0.00 C ATOM 421 ND1 HIS A 31 1.135 3.998 8.928 1.00 0.00 N ATOM 422 CD2 HIS A 31 1.274 4.504 6.808 1.00 0.00 C ATOM 423 CE1 HIS A 31 1.888 3.076 8.354 1.00 0.00 C ATOM 424 NE2 HIS A 31 1.987 3.360 7.068 1.00 0.00 N ATOM 0 H HIS A 31 -1.153 8.326 8.078 1.00 0.00 H new ATOM 0 HA HIS A 31 0.965 7.388 9.611 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.744 5.860 9.172 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.821 6.264 7.468 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.890 4.027 9.918 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.165 4.987 5.848 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.345 2.233 8.852 1.00 0.00 H new ATOM 432 N GLN A 32 1.767 8.031 6.515 1.00 0.00 N ATOM 433 CA GLN A 32 2.882 8.138 5.581 1.00 0.00 C ATOM 434 C GLN A 32 4.081 8.812 6.240 1.00 0.00 C ATOM 435 O GLN A 32 5.225 8.590 5.844 1.00 0.00 O ATOM 436 CB GLN A 32 2.460 8.923 4.338 1.00 0.00 C ATOM 437 CG GLN A 32 1.328 8.270 3.561 1.00 0.00 C ATOM 438 CD GLN A 32 0.671 9.219 2.578 1.00 0.00 C ATOM 439 OE1 GLN A 32 0.817 10.438 2.682 1.00 0.00 O ATOM 440 NE2 GLN A 32 -0.056 8.665 1.616 1.00 0.00 N ATOM 0 H GLN A 32 0.901 8.461 6.190 1.00 0.00 H new ATOM 0 HA GLN A 32 3.173 7.130 5.284 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.153 9.925 4.638 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.322 9.037 3.681 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.714 7.405 3.022 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.578 7.901 4.261 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.150 7.650 1.568 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.521 9.254 0.925 1.00 0.00 H new ATOM 449 N ARG A 33 3.811 9.637 7.247 1.00 0.00 N ATOM 450 CA ARG A 33 4.867 10.345 7.959 1.00 0.00 C ATOM 451 C ARG A 33 5.970 9.383 8.391 1.00 0.00 C ATOM 452 O ARG A 33 7.155 9.710 8.325 1.00 0.00 O ATOM 453 CB ARG A 33 4.294 11.063 9.183 1.00 0.00 C ATOM 454 CG ARG A 33 3.714 12.432 8.869 1.00 0.00 C ATOM 455 CD ARG A 33 2.703 12.863 9.920 1.00 0.00 C ATOM 456 NE ARG A 33 3.350 13.405 11.112 1.00 0.00 N ATOM 457 CZ ARG A 33 2.689 13.778 12.202 1.00 0.00 C ATOM 458 NH1 ARG A 33 1.369 13.666 12.251 1.00 0.00 N ATOM 459 NH2 ARG A 33 3.349 14.262 13.246 1.00 0.00 N ATOM 0 H ARG A 33 2.869 9.831 7.588 1.00 0.00 H new ATOM 0 HA ARG A 33 5.296 11.083 7.281 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.517 10.442 9.627 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.080 11.173 9.930 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.519 13.165 8.814 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.236 12.410 7.890 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.037 13.614 9.496 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.085 12.010 10.199 1.00 0.00 H new ATOM 0 HE ARG A 33 4.365 13.502 11.107 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.859 13.293 11.451 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.864 13.953 13.089 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.365 14.348 13.212 1.00 0.00 H new ATOM 0 HH22 ARG A 33 2.841 14.548 14.083 1.00 0.00 H new ATOM 473 N VAL A 34 5.572 8.194 8.834 1.00 0.00 N ATOM 474 CA VAL A 34 6.527 7.184 9.276 1.00 0.00 C ATOM 475 C VAL A 34 7.545 6.876 8.185 1.00 0.00 C ATOM 476 O VAL A 34 8.699 6.553 8.470 1.00 0.00 O ATOM 477 CB VAL A 34 5.815 5.880 9.683 1.00 0.00 C ATOM 478 CG1 VAL A 34 4.833 6.139 10.816 1.00 0.00 C ATOM 479 CG2 VAL A 34 5.110 5.262 8.486 1.00 0.00 C ATOM 0 H VAL A 34 4.595 7.907 8.896 1.00 0.00 H new ATOM 0 HA VAL A 34 7.043 7.594 10.144 1.00 0.00 H new ATOM 0 HB VAL A 34 6.564 5.173 10.039 1.00 0.00 H new ATOM 0 HG11 VAL A 34 4.340 5.207 11.090 1.00 0.00 H new ATOM 0 HG12 VAL A 34 5.369 6.533 11.679 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.086 6.863 10.491 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.612 4.342 8.792 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.371 5.962 8.098 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.841 5.038 7.709 1.00 0.00 H new ATOM 489 N HIS A 35 7.111 6.976 6.932 1.00 0.00 N ATOM 490 CA HIS A 35 7.986 6.709 5.796 1.00 0.00 C ATOM 491 C HIS A 35 8.612 7.999 5.277 1.00 0.00 C ATOM 492 O HIS A 35 9.229 8.018 4.211 1.00 0.00 O ATOM 493 CB HIS A 35 7.206 6.019 4.676 1.00 0.00 C ATOM 494 CG HIS A 35 6.575 4.727 5.093 1.00 0.00 C ATOM 495 ND1 HIS A 35 7.301 3.651 5.561 1.00 0.00 N ATOM 496 CD2 HIS A 35 5.278 4.340 5.113 1.00 0.00 C ATOM 497 CE1 HIS A 35 6.478 2.659 5.849 1.00 0.00 C ATOM 498 NE2 HIS A 35 5.245 3.051 5.586 1.00 0.00 N ATOM 0 H HIS A 35 6.159 7.240 6.678 1.00 0.00 H new ATOM 0 HA HIS A 35 8.785 6.049 6.132 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.429 6.694 4.317 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.878 5.832 3.838 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.315 3.626 5.668 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.428 4.934 4.813 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.765 1.692 6.234 1.00 0.00 H new ATOM 506 N THR A 36 8.449 9.078 6.036 1.00 0.00 N ATOM 507 CA THR A 36 8.996 10.373 5.652 1.00 0.00 C ATOM 508 C THR A 36 10.325 10.214 4.923 1.00 0.00 C ATOM 509 O THR A 36 10.430 10.504 3.732 1.00 0.00 O ATOM 510 CB THR A 36 9.200 11.283 6.878 1.00 0.00 C ATOM 511 OG1 THR A 36 9.482 10.489 8.035 1.00 0.00 O ATOM 512 CG2 THR A 36 7.967 12.137 7.130 1.00 0.00 C ATOM 0 H THR A 36 7.942 9.080 6.921 1.00 0.00 H new ATOM 0 HA THR A 36 8.271 10.836 4.983 1.00 0.00 H new ATOM 0 HB THR A 36 10.044 11.943 6.677 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.652 10.323 8.528 1.00 0.00 H new ATOM 0 HG21 THR A 36 8.135 12.771 8.001 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.773 12.762 6.258 1.00 0.00 H new ATOM 0 HG23 THR A 36 7.108 11.491 7.312 1.00 0.00 H new ATOM 520 N GLY A 37 11.340 9.751 5.647 1.00 0.00 N ATOM 521 CA GLY A 37 12.650 9.561 5.052 1.00 0.00 C ATOM 522 C GLY A 37 12.574 8.958 3.663 1.00 0.00 C ATOM 523 O GLY A 37 12.732 9.661 2.666 1.00 0.00 O ATOM 0 H GLY A 37 11.278 9.504 6.635 1.00 0.00 H new ATOM 0 HA2 GLY A 37 13.165 10.520 5.001 1.00 0.00 H new ATOM 0 HA3 GLY A 37 13.247 8.913 5.694 1.00 0.00 H new ATOM 527 N GLU A 38 12.333 7.652 3.599 1.00 0.00 N ATOM 528 CA GLU A 38 12.239 6.956 2.322 1.00 0.00 C ATOM 529 C GLU A 38 11.612 7.852 1.258 1.00 0.00 C ATOM 530 O GLU A 38 10.588 8.493 1.494 1.00 0.00 O ATOM 531 CB GLU A 38 11.417 5.674 2.473 1.00 0.00 C ATOM 532 CG GLU A 38 12.211 4.505 3.033 1.00 0.00 C ATOM 533 CD GLU A 38 13.298 4.032 2.087 1.00 0.00 C ATOM 534 OE1 GLU A 38 12.968 3.327 1.110 1.00 0.00 O ATOM 535 OE2 GLU A 38 14.477 4.366 2.324 1.00 0.00 O ATOM 0 H GLU A 38 12.200 7.056 4.416 1.00 0.00 H new ATOM 0 HA GLU A 38 13.249 6.696 2.005 1.00 0.00 H new ATOM 0 HB2 GLU A 38 10.567 5.872 3.127 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.012 5.395 1.500 1.00 0.00 H new ATOM 0 HG2 GLU A 38 12.662 4.798 3.981 1.00 0.00 H new ATOM 0 HG3 GLU A 38 11.533 3.678 3.244 1.00 0.00 H new ATOM 542 N LYS A 39 12.235 7.892 0.085 1.00 0.00 N ATOM 543 CA LYS A 39 11.740 8.709 -1.017 1.00 0.00 C ATOM 544 C LYS A 39 11.041 7.845 -2.063 1.00 0.00 C ATOM 545 O LYS A 39 11.418 6.699 -2.309 1.00 0.00 O ATOM 546 CB LYS A 39 12.892 9.480 -1.665 1.00 0.00 C ATOM 547 CG LYS A 39 13.844 8.601 -2.457 1.00 0.00 C ATOM 548 CD LYS A 39 15.115 9.347 -2.827 1.00 0.00 C ATOM 549 CE LYS A 39 14.896 10.263 -4.021 1.00 0.00 C ATOM 550 NZ LYS A 39 14.861 9.505 -5.303 1.00 0.00 N ATOM 0 H LYS A 39 13.084 7.368 -0.127 1.00 0.00 H new ATOM 0 HA LYS A 39 11.017 9.418 -0.614 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.481 10.243 -2.326 1.00 0.00 H new ATOM 0 HB3 LYS A 39 13.452 10.000 -0.888 1.00 0.00 H new ATOM 0 HG2 LYS A 39 14.097 7.717 -1.871 1.00 0.00 H new ATOM 0 HG3 LYS A 39 13.349 8.252 -3.363 1.00 0.00 H new ATOM 0 HD2 LYS A 39 15.455 9.934 -1.974 1.00 0.00 H new ATOM 0 HD3 LYS A 39 15.905 8.631 -3.056 1.00 0.00 H new ATOM 0 HE2 LYS A 39 13.960 10.806 -3.895 1.00 0.00 H new ATOM 0 HE3 LYS A 39 15.693 11.006 -4.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 14.812 10.172 -6.099 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 15.721 8.927 -5.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 14.025 8.886 -5.318 1.00 0.00 H new ATOM 564 N PRO A 40 9.999 8.406 -2.694 1.00 0.00 N ATOM 565 CA PRO A 40 9.227 7.705 -3.725 1.00 0.00 C ATOM 566 C PRO A 40 10.024 7.505 -5.010 1.00 0.00 C ATOM 567 O PRO A 40 10.411 8.471 -5.668 1.00 0.00 O ATOM 568 CB PRO A 40 8.038 8.637 -3.972 1.00 0.00 C ATOM 569 CG PRO A 40 8.528 9.989 -3.582 1.00 0.00 C ATOM 570 CD PRO A 40 9.494 9.768 -2.451 1.00 0.00 C ATOM 0 HA PRO A 40 8.941 6.702 -3.409 1.00 0.00 H new ATOM 0 HB2 PRO A 40 7.728 8.615 -5.017 1.00 0.00 H new ATOM 0 HB3 PRO A 40 7.174 8.342 -3.377 1.00 0.00 H new ATOM 0 HG2 PRO A 40 9.016 10.484 -4.421 1.00 0.00 H new ATOM 0 HG3 PRO A 40 7.702 10.629 -3.271 1.00 0.00 H new ATOM 0 HD2 PRO A 40 10.299 10.503 -2.461 1.00 0.00 H new ATOM 0 HD3 PRO A 40 9.002 9.847 -1.481 1.00 0.00 H new ATOM 578 N SER A 41 10.265 6.246 -5.361 1.00 0.00 N ATOM 579 CA SER A 41 11.018 5.920 -6.566 1.00 0.00 C ATOM 580 C SER A 41 10.389 6.572 -7.793 1.00 0.00 C ATOM 581 O SER A 41 9.169 6.573 -7.953 1.00 0.00 O ATOM 582 CB SER A 41 11.083 4.403 -6.757 1.00 0.00 C ATOM 583 OG SER A 41 11.853 3.793 -5.736 1.00 0.00 O ATOM 0 H SER A 41 9.950 5.435 -4.828 1.00 0.00 H new ATOM 0 HA SER A 41 12.030 6.308 -6.449 1.00 0.00 H new ATOM 0 HB2 SER A 41 10.075 3.989 -6.753 1.00 0.00 H new ATOM 0 HB3 SER A 41 11.517 4.174 -7.730 1.00 0.00 H new ATOM 0 HG SER A 41 11.878 2.824 -5.880 1.00 0.00 H new ATOM 589 N GLY A 42 11.232 7.126 -8.659 1.00 0.00 N ATOM 590 CA GLY A 42 10.742 7.774 -9.861 1.00 0.00 C ATOM 591 C GLY A 42 10.810 9.286 -9.774 1.00 0.00 C ATOM 592 O GLY A 42 11.306 9.851 -8.799 1.00 0.00 O ATOM 0 H GLY A 42 12.246 7.137 -8.549 1.00 0.00 H new ATOM 0 HA2 GLY A 42 11.327 7.436 -10.716 1.00 0.00 H new ATOM 0 HA3 GLY A 42 9.711 7.470 -10.039 1.00 0.00 H new ATOM 596 N PRO A 43 10.305 9.966 -10.814 1.00 0.00 N ATOM 597 CA PRO A 43 10.301 11.431 -10.875 1.00 0.00 C ATOM 598 C PRO A 43 9.332 12.050 -9.873 1.00 0.00 C ATOM 599 O PRO A 43 8.436 11.376 -9.365 1.00 0.00 O ATOM 600 CB PRO A 43 9.849 11.725 -12.308 1.00 0.00 C ATOM 601 CG PRO A 43 9.062 10.526 -12.710 1.00 0.00 C ATOM 602 CD PRO A 43 9.699 9.358 -12.010 1.00 0.00 C ATOM 0 HA PRO A 43 11.275 11.852 -10.626 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.243 12.630 -12.354 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.702 11.878 -12.969 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.016 10.631 -12.421 1.00 0.00 H new ATOM 0 HG3 PRO A 43 9.082 10.391 -13.791 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.964 8.598 -11.746 1.00 0.00 H new ATOM 0 HD3 PRO A 43 10.447 8.873 -12.637 1.00 0.00 H new ATOM 610 N SER A 44 9.517 13.336 -9.595 1.00 0.00 N ATOM 611 CA SER A 44 8.661 14.045 -8.651 1.00 0.00 C ATOM 612 C SER A 44 7.190 13.743 -8.919 1.00 0.00 C ATOM 613 O SER A 44 6.830 13.256 -9.991 1.00 0.00 O ATOM 614 CB SER A 44 8.908 15.552 -8.739 1.00 0.00 C ATOM 615 OG SER A 44 10.251 15.869 -8.419 1.00 0.00 O ATOM 0 H SER A 44 10.252 13.909 -10.010 1.00 0.00 H new ATOM 0 HA SER A 44 8.907 13.702 -7.646 1.00 0.00 H new ATOM 0 HB2 SER A 44 8.678 15.903 -9.745 1.00 0.00 H new ATOM 0 HB3 SER A 44 8.236 16.074 -8.058 1.00 0.00 H new ATOM 0 HG SER A 44 10.383 16.838 -8.484 1.00 0.00 H new ATOM 621 N SER A 45 6.343 14.035 -7.937 1.00 0.00 N ATOM 622 CA SER A 45 4.911 13.792 -8.064 1.00 0.00 C ATOM 623 C SER A 45 4.374 14.379 -9.365 1.00 0.00 C ATOM 624 O SER A 45 3.776 13.674 -10.177 1.00 0.00 O ATOM 625 CB SER A 45 4.163 14.392 -6.873 1.00 0.00 C ATOM 626 OG SER A 45 4.597 13.815 -5.654 1.00 0.00 O ATOM 0 H SER A 45 6.624 14.440 -7.044 1.00 0.00 H new ATOM 0 HA SER A 45 4.750 12.714 -8.079 1.00 0.00 H new ATOM 0 HB2 SER A 45 4.322 15.470 -6.845 1.00 0.00 H new ATOM 0 HB3 SER A 45 3.092 14.231 -6.994 1.00 0.00 H new ATOM 0 HG SER A 45 4.105 14.217 -4.908 1.00 0.00 H new ATOM 632 N GLY A 46 4.591 15.676 -9.556 1.00 0.00 N ATOM 633 CA GLY A 46 4.123 16.338 -10.760 1.00 0.00 C ATOM 634 C GLY A 46 4.561 17.787 -10.834 1.00 0.00 C ATOM 635 O GLY A 46 3.713 18.662 -11.003 1.00 0.00 O ATOM 0 H GLY A 46 5.083 16.281 -8.898 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.497 15.804 -11.633 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.035 16.288 -10.798 1.00 0.00 H new TER 639 GLY A 46 HETATM 640 ZN ZN A 201 3.329 2.755 5.701 1.00 0.00 ZN