USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 330 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=-0.00828 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 155:sc= -0.259 (180deg=-0.959) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.0725 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0776 X(o=-0.078,f=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.0941 X(o=-0.094,f=-0.01) USER MOD Single : A 29 ASN : amide:sc= -1.77! C(o=-1.8!,f=-2.9!) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 180:sc= 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 -24.250 20.620 -4.183 1.00 0.00 N ATOM 2 CA GLY A 1 -22.938 21.227 -4.308 1.00 0.00 C ATOM 3 C GLY A 1 -22.655 22.227 -3.205 1.00 0.00 C ATOM 4 O GLY A 1 -23.039 23.393 -3.300 1.00 0.00 O ATOM 0 H1 GLY A 1 -24.395 19.944 -4.960 1.00 0.00 H new ATOM 0 H2 GLY A 1 -24.316 20.121 -3.273 1.00 0.00 H new ATOM 0 H3 GLY A 1 -24.980 21.359 -4.226 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -22.177 20.447 -4.291 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -22.862 21.725 -5.274 1.00 0.00 H new ATOM 8 N SER A 2 -21.981 21.772 -2.153 1.00 0.00 N ATOM 9 CA SER A 2 -21.651 22.634 -1.024 1.00 0.00 C ATOM 10 C SER A 2 -20.339 22.203 -0.377 1.00 0.00 C ATOM 11 O SER A 2 -20.066 21.011 -0.234 1.00 0.00 O ATOM 12 CB SER A 2 -22.777 22.607 0.011 1.00 0.00 C ATOM 13 OG SER A 2 -22.464 23.423 1.126 1.00 0.00 O ATOM 0 H SER A 2 -21.653 20.811 -2.059 1.00 0.00 H new ATOM 0 HA SER A 2 -21.534 23.652 -1.397 1.00 0.00 H new ATOM 0 HB2 SER A 2 -23.704 22.951 -0.447 1.00 0.00 H new ATOM 0 HB3 SER A 2 -22.946 21.582 0.342 1.00 0.00 H new ATOM 0 HG SER A 2 -23.200 23.390 1.772 1.00 0.00 H new ATOM 19 N SER A 3 -19.529 23.182 0.014 1.00 0.00 N ATOM 20 CA SER A 3 -18.243 22.905 0.643 1.00 0.00 C ATOM 21 C SER A 3 -18.205 23.455 2.066 1.00 0.00 C ATOM 22 O SER A 3 -18.641 24.577 2.322 1.00 0.00 O ATOM 23 CB SER A 3 -17.107 23.513 -0.181 1.00 0.00 C ATOM 24 OG SER A 3 -15.905 22.782 -0.010 1.00 0.00 O ATOM 0 H SER A 3 -19.741 24.174 -0.094 1.00 0.00 H new ATOM 0 HA SER A 3 -18.113 21.824 0.686 1.00 0.00 H new ATOM 0 HB2 SER A 3 -17.383 23.523 -1.235 1.00 0.00 H new ATOM 0 HB3 SER A 3 -16.951 24.550 0.118 1.00 0.00 H new ATOM 0 HG SER A 3 -15.195 23.190 -0.548 1.00 0.00 H new ATOM 30 N GLY A 4 -17.679 22.656 2.989 1.00 0.00 N ATOM 31 CA GLY A 4 -17.593 23.078 4.374 1.00 0.00 C ATOM 32 C GLY A 4 -16.241 23.671 4.717 1.00 0.00 C ATOM 33 O GLY A 4 -16.133 24.863 5.006 1.00 0.00 O ATOM 0 H GLY A 4 -17.311 21.723 2.802 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -18.371 23.815 4.575 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -17.787 22.224 5.023 1.00 0.00 H new ATOM 37 N SER A 5 -15.206 22.838 4.686 1.00 0.00 N ATOM 38 CA SER A 5 -13.854 23.285 5.002 1.00 0.00 C ATOM 39 C SER A 5 -12.920 23.069 3.815 1.00 0.00 C ATOM 40 O SER A 5 -12.828 21.967 3.276 1.00 0.00 O ATOM 41 CB SER A 5 -13.321 22.541 6.227 1.00 0.00 C ATOM 42 OG SER A 5 -11.990 22.930 6.521 1.00 0.00 O ATOM 0 H SER A 5 -15.278 21.849 4.445 1.00 0.00 H new ATOM 0 HA SER A 5 -13.893 24.352 5.223 1.00 0.00 H new ATOM 0 HB2 SER A 5 -13.961 22.744 7.086 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.358 21.466 6.048 1.00 0.00 H new ATOM 0 HG SER A 5 -11.673 22.441 7.309 1.00 0.00 H new ATOM 48 N SER A 6 -12.229 24.132 3.413 1.00 0.00 N ATOM 49 CA SER A 6 -11.305 24.061 2.288 1.00 0.00 C ATOM 50 C SER A 6 -10.091 23.203 2.635 1.00 0.00 C ATOM 51 O SER A 6 -9.696 23.109 3.796 1.00 0.00 O ATOM 52 CB SER A 6 -10.852 25.465 1.883 1.00 0.00 C ATOM 53 OG SER A 6 -9.735 25.410 1.013 1.00 0.00 O ATOM 0 H SER A 6 -12.292 25.052 3.850 1.00 0.00 H new ATOM 0 HA SER A 6 -11.827 23.599 1.450 1.00 0.00 H new ATOM 0 HB2 SER A 6 -11.673 25.988 1.393 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.595 26.039 2.774 1.00 0.00 H new ATOM 0 HG SER A 6 -9.466 26.320 0.768 1.00 0.00 H new ATOM 59 N GLY A 7 -9.505 22.579 1.617 1.00 0.00 N ATOM 60 CA GLY A 7 -8.343 21.737 1.834 1.00 0.00 C ATOM 61 C GLY A 7 -8.658 20.263 1.676 1.00 0.00 C ATOM 62 O GLY A 7 -9.814 19.853 1.785 1.00 0.00 O ATOM 0 H GLY A 7 -9.814 22.642 0.647 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.560 22.016 1.129 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.950 21.916 2.835 1.00 0.00 H new ATOM 66 N SER A 8 -7.628 19.464 1.417 1.00 0.00 N ATOM 67 CA SER A 8 -7.801 18.027 1.238 1.00 0.00 C ATOM 68 C SER A 8 -6.785 17.249 2.068 1.00 0.00 C ATOM 69 O SER A 8 -7.092 16.191 2.616 1.00 0.00 O ATOM 70 CB SER A 8 -7.661 17.655 -0.240 1.00 0.00 C ATOM 71 OG SER A 8 -7.617 16.249 -0.410 1.00 0.00 O ATOM 0 H SER A 8 -6.665 19.787 1.326 1.00 0.00 H new ATOM 0 HA SER A 8 -8.802 17.762 1.579 1.00 0.00 H new ATOM 0 HB2 SER A 8 -8.499 18.066 -0.803 1.00 0.00 H new ATOM 0 HB3 SER A 8 -6.754 18.102 -0.646 1.00 0.00 H new ATOM 0 HG SER A 8 -7.529 16.037 -1.363 1.00 0.00 H new ATOM 77 N GLY A 9 -5.570 17.783 2.157 1.00 0.00 N ATOM 78 CA GLY A 9 -4.526 17.127 2.922 1.00 0.00 C ATOM 79 C GLY A 9 -3.849 16.016 2.145 1.00 0.00 C ATOM 80 O GLY A 9 -3.981 14.840 2.484 1.00 0.00 O ATOM 0 H GLY A 9 -5.291 18.658 1.713 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.780 17.864 3.220 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.953 16.718 3.837 1.00 0.00 H new ATOM 84 N LYS A 10 -3.121 16.388 1.097 1.00 0.00 N ATOM 85 CA LYS A 10 -2.420 15.415 0.267 1.00 0.00 C ATOM 86 C LYS A 10 -1.938 14.234 1.104 1.00 0.00 C ATOM 87 O LYS A 10 -1.330 14.414 2.159 1.00 0.00 O ATOM 88 CB LYS A 10 -1.232 16.075 -0.436 1.00 0.00 C ATOM 89 CG LYS A 10 -0.213 16.669 0.521 1.00 0.00 C ATOM 90 CD LYS A 10 0.817 17.510 -0.214 1.00 0.00 C ATOM 91 CE LYS A 10 1.888 18.031 0.732 1.00 0.00 C ATOM 92 NZ LYS A 10 1.504 19.335 1.341 1.00 0.00 N ATOM 0 H LYS A 10 -3.001 17.357 0.802 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.118 15.045 -0.484 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.738 15.336 -1.067 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.601 16.861 -1.095 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.724 17.283 1.263 1.00 0.00 H new ATOM 0 HG3 LYS A 10 0.290 15.868 1.063 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.282 16.914 -0.999 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.322 18.349 -0.702 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.063 17.299 1.521 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.827 18.146 0.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.260 19.656 1.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 1.362 20.040 0.590 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.622 19.220 1.880 1.00 0.00 H new ATOM 106 N LYS A 11 -2.212 13.025 0.625 1.00 0.00 N ATOM 107 CA LYS A 11 -1.803 11.813 1.326 1.00 0.00 C ATOM 108 C LYS A 11 -0.943 10.929 0.430 1.00 0.00 C ATOM 109 O LYS A 11 -1.150 10.843 -0.781 1.00 0.00 O ATOM 110 CB LYS A 11 -3.033 11.035 1.800 1.00 0.00 C ATOM 111 CG LYS A 11 -3.901 11.805 2.780 1.00 0.00 C ATOM 112 CD LYS A 11 -3.088 12.329 3.952 1.00 0.00 C ATOM 113 CE LYS A 11 -3.983 12.756 5.105 1.00 0.00 C ATOM 114 NZ LYS A 11 -4.914 11.668 5.515 1.00 0.00 N ATOM 0 H LYS A 11 -2.716 12.858 -0.246 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.210 12.107 2.192 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.634 10.760 0.934 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -2.707 10.107 2.269 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.380 12.639 2.266 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.697 11.158 3.148 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.399 11.556 4.292 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.483 13.175 3.627 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.366 13.046 5.956 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.557 13.635 4.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.190 11.804 6.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.762 11.692 4.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.441 10.748 5.410 1.00 0.00 H new ATOM 128 N PRO A 12 0.046 10.255 1.035 1.00 0.00 N ATOM 129 CA PRO A 12 0.957 9.364 0.310 1.00 0.00 C ATOM 130 C PRO A 12 0.261 8.098 -0.179 1.00 0.00 C ATOM 131 O PRO A 12 -0.287 8.066 -1.281 1.00 0.00 O ATOM 132 CB PRO A 12 2.022 9.019 1.354 1.00 0.00 C ATOM 133 CG PRO A 12 1.336 9.191 2.666 1.00 0.00 C ATOM 134 CD PRO A 12 0.351 10.311 2.475 1.00 0.00 C ATOM 0 HA PRO A 12 1.358 9.834 -0.588 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.385 7.999 1.228 1.00 0.00 H new ATOM 0 HB3 PRO A 12 2.887 9.677 1.270 1.00 0.00 H new ATOM 0 HG2 PRO A 12 0.830 8.273 2.965 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.052 9.431 3.452 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.543 10.167 3.081 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.777 11.273 2.758 1.00 0.00 H new ATOM 142 N TYR A 13 0.287 7.058 0.646 1.00 0.00 N ATOM 143 CA TYR A 13 -0.340 5.789 0.296 1.00 0.00 C ATOM 144 C TYR A 13 -1.468 5.452 1.267 1.00 0.00 C ATOM 145 O TYR A 13 -1.645 6.120 2.285 1.00 0.00 O ATOM 146 CB TYR A 13 0.699 4.666 0.295 1.00 0.00 C ATOM 147 CG TYR A 13 1.828 4.887 -0.686 1.00 0.00 C ATOM 148 CD1 TYR A 13 2.966 5.595 -0.319 1.00 0.00 C ATOM 149 CD2 TYR A 13 1.757 4.386 -1.980 1.00 0.00 C ATOM 150 CE1 TYR A 13 3.999 5.799 -1.213 1.00 0.00 C ATOM 151 CE2 TYR A 13 2.786 4.585 -2.880 1.00 0.00 C ATOM 152 CZ TYR A 13 3.905 5.292 -2.492 1.00 0.00 C ATOM 153 OH TYR A 13 4.932 5.492 -3.385 1.00 0.00 O ATOM 0 H TYR A 13 0.736 7.068 1.562 1.00 0.00 H new ATOM 0 HA TYR A 13 -0.763 5.886 -0.704 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.114 4.566 1.298 1.00 0.00 H new ATOM 0 HB3 TYR A 13 0.203 3.724 0.060 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.044 5.992 0.682 1.00 0.00 H new ATOM 0 HD2 TYR A 13 0.883 3.832 -2.287 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.876 6.353 -0.912 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.715 4.189 -3.882 1.00 0.00 H new ATOM 0 HH TYR A 13 4.708 5.070 -4.241 1.00 0.00 H new ATOM 163 N GLU A 14 -2.228 4.411 0.943 1.00 0.00 N ATOM 164 CA GLU A 14 -3.339 3.985 1.785 1.00 0.00 C ATOM 165 C GLU A 14 -3.483 2.466 1.769 1.00 0.00 C ATOM 166 O GLU A 14 -3.681 1.861 0.714 1.00 0.00 O ATOM 167 CB GLU A 14 -4.642 4.637 1.318 1.00 0.00 C ATOM 168 CG GLU A 14 -5.758 4.574 2.347 1.00 0.00 C ATOM 169 CD GLU A 14 -6.898 5.522 2.030 1.00 0.00 C ATOM 170 OE1 GLU A 14 -6.645 6.739 1.920 1.00 0.00 O ATOM 171 OE2 GLU A 14 -8.044 5.045 1.892 1.00 0.00 O ATOM 0 H GLU A 14 -2.095 3.847 0.104 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.129 4.302 2.807 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -4.447 5.680 1.069 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.975 4.148 0.403 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -6.142 3.555 2.399 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.354 4.814 3.331 1.00 0.00 H new ATOM 178 N CYS A 15 -3.383 1.855 2.945 1.00 0.00 N ATOM 179 CA CYS A 15 -3.501 0.407 3.067 1.00 0.00 C ATOM 180 C CYS A 15 -4.934 -0.046 2.804 1.00 0.00 C ATOM 181 O CYS A 15 -5.861 0.764 2.792 1.00 0.00 O ATOM 182 CB CYS A 15 -3.059 -0.045 4.461 1.00 0.00 C ATOM 183 SG CYS A 15 -2.383 -1.736 4.514 1.00 0.00 S ATOM 0 H CYS A 15 -3.220 2.341 3.827 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.852 -0.050 2.320 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.305 0.648 4.834 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.911 0.016 5.138 1.00 0.00 H new ATOM 188 N LYS A 16 -5.107 -1.347 2.593 1.00 0.00 N ATOM 189 CA LYS A 16 -6.427 -1.910 2.331 1.00 0.00 C ATOM 190 C LYS A 16 -6.947 -2.666 3.549 1.00 0.00 C ATOM 191 O LYS A 16 -8.148 -2.898 3.680 1.00 0.00 O ATOM 192 CB LYS A 16 -6.373 -2.846 1.122 1.00 0.00 C ATOM 193 CG LYS A 16 -7.734 -3.369 0.696 1.00 0.00 C ATOM 194 CD LYS A 16 -8.454 -2.381 -0.206 1.00 0.00 C ATOM 195 CE LYS A 16 -9.805 -2.918 -0.654 1.00 0.00 C ATOM 196 NZ LYS A 16 -10.840 -2.770 0.406 1.00 0.00 N ATOM 0 H LYS A 16 -4.350 -2.031 2.598 1.00 0.00 H new ATOM 0 HA LYS A 16 -7.110 -1.088 2.117 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.918 -2.318 0.284 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -5.725 -3.691 1.356 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.613 -4.318 0.174 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -8.342 -3.566 1.579 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -8.593 -1.438 0.323 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.838 -2.168 -1.080 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -10.126 -2.390 -1.552 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -9.707 -3.970 -0.921 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -11.746 -3.148 0.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -10.546 -3.295 1.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -10.952 -1.764 0.644 1.00 0.00 H new ATOM 210 N GLU A 17 -6.035 -3.047 4.438 1.00 0.00 N ATOM 211 CA GLU A 17 -6.403 -3.776 5.646 1.00 0.00 C ATOM 212 C GLU A 17 -6.639 -2.817 6.810 1.00 0.00 C ATOM 213 O GLU A 17 -7.751 -2.715 7.330 1.00 0.00 O ATOM 214 CB GLU A 17 -5.312 -4.783 6.014 1.00 0.00 C ATOM 215 CG GLU A 17 -5.460 -5.357 7.413 1.00 0.00 C ATOM 216 CD GLU A 17 -6.545 -6.412 7.499 1.00 0.00 C ATOM 217 OE1 GLU A 17 -6.454 -7.418 6.765 1.00 0.00 O ATOM 218 OE2 GLU A 17 -7.486 -6.232 8.300 1.00 0.00 O ATOM 0 H GLU A 17 -5.036 -2.863 4.344 1.00 0.00 H new ATOM 0 HA GLU A 17 -7.330 -4.313 5.446 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.325 -5.600 5.292 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -4.339 -4.299 5.930 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.510 -5.791 7.726 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -5.687 -4.551 8.110 1.00 0.00 H new ATOM 225 N CYS A 18 -5.585 -2.117 7.214 1.00 0.00 N ATOM 226 CA CYS A 18 -5.674 -1.167 8.317 1.00 0.00 C ATOM 227 C CYS A 18 -5.997 0.233 7.804 1.00 0.00 C ATOM 228 O CYS A 18 -6.242 1.151 8.586 1.00 0.00 O ATOM 229 CB CYS A 18 -4.363 -1.144 9.105 1.00 0.00 C ATOM 230 SG CYS A 18 -2.935 -0.532 8.154 1.00 0.00 S ATOM 0 H CYS A 18 -4.658 -2.189 6.794 1.00 0.00 H new ATOM 0 HA CYS A 18 -6.480 -1.488 8.976 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.493 -0.518 9.988 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -4.146 -2.152 9.458 1.00 0.00 H new ATOM 235 N ARG A 19 -5.995 0.388 6.484 1.00 0.00 N ATOM 236 CA ARG A 19 -6.286 1.676 5.866 1.00 0.00 C ATOM 237 C ARG A 19 -5.451 2.785 6.499 1.00 0.00 C ATOM 238 O ARG A 19 -5.983 3.801 6.945 1.00 0.00 O ATOM 239 CB ARG A 19 -7.774 2.005 5.999 1.00 0.00 C ATOM 240 CG ARG A 19 -8.656 1.247 5.020 1.00 0.00 C ATOM 241 CD ARG A 19 -9.130 -0.074 5.604 1.00 0.00 C ATOM 242 NE ARG A 19 -9.954 0.119 6.795 1.00 0.00 N ATOM 243 CZ ARG A 19 -10.745 -0.820 7.301 1.00 0.00 C ATOM 244 NH1 ARG A 19 -10.819 -2.012 6.723 1.00 0.00 N ATOM 245 NH2 ARG A 19 -11.464 -0.569 8.388 1.00 0.00 N ATOM 0 H ARG A 19 -5.795 -0.362 5.822 1.00 0.00 H new ATOM 0 HA ARG A 19 -6.028 1.609 4.809 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -8.098 1.780 7.015 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.916 3.075 5.849 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.518 1.859 4.756 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -8.103 1.061 4.099 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -9.701 -0.619 4.852 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.267 -0.690 5.856 1.00 0.00 H new ATOM 0 HE ARG A 19 -9.920 1.024 7.263 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -10.267 -2.209 5.888 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -11.427 -2.731 7.114 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -11.409 0.346 8.836 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -12.071 -1.291 8.776 1.00 0.00 H new ATOM 259 N LYS A 20 -4.138 2.582 6.536 1.00 0.00 N ATOM 260 CA LYS A 20 -3.227 3.563 7.114 1.00 0.00 C ATOM 261 C LYS A 20 -2.358 4.200 6.034 1.00 0.00 C ATOM 262 O LYS A 20 -2.156 3.625 4.964 1.00 0.00 O ATOM 263 CB LYS A 20 -2.341 2.905 8.174 1.00 0.00 C ATOM 264 CG LYS A 20 -2.998 2.806 9.540 1.00 0.00 C ATOM 265 CD LYS A 20 -2.118 2.060 10.529 1.00 0.00 C ATOM 266 CE LYS A 20 -1.048 2.967 11.117 1.00 0.00 C ATOM 267 NZ LYS A 20 -1.534 3.686 12.327 1.00 0.00 N ATOM 0 H LYS A 20 -3.681 1.746 6.172 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.825 4.344 7.583 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.069 1.905 7.838 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.415 3.473 8.266 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.205 3.807 9.919 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -3.957 2.296 9.448 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.734 1.654 11.332 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.645 1.214 10.031 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.171 2.374 11.375 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.733 3.692 10.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.776 4.294 12.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.356 4.272 12.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.811 2.995 13.054 1.00 0.00 H new ATOM 281 N THR A 21 -1.845 5.392 6.322 1.00 0.00 N ATOM 282 CA THR A 21 -0.997 6.108 5.376 1.00 0.00 C ATOM 283 C THR A 21 0.476 5.968 5.743 1.00 0.00 C ATOM 284 O THR A 21 0.816 5.710 6.898 1.00 0.00 O ATOM 285 CB THR A 21 -1.360 7.603 5.317 1.00 0.00 C ATOM 286 OG1 THR A 21 -1.144 8.212 6.595 1.00 0.00 O ATOM 287 CG2 THR A 21 -2.811 7.792 4.899 1.00 0.00 C ATOM 0 H THR A 21 -2.002 5.882 7.203 1.00 0.00 H new ATOM 0 HA THR A 21 -1.168 5.661 4.397 1.00 0.00 H new ATOM 0 HB THR A 21 -0.719 8.080 4.575 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.376 9.163 6.548 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.044 8.856 4.864 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.965 7.354 3.913 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.464 7.301 5.620 1.00 0.00 H new ATOM 295 N PHE A 22 1.346 6.141 4.754 1.00 0.00 N ATOM 296 CA PHE A 22 2.784 6.034 4.974 1.00 0.00 C ATOM 297 C PHE A 22 3.535 7.107 4.190 1.00 0.00 C ATOM 298 O PHE A 22 3.425 7.188 2.967 1.00 0.00 O ATOM 299 CB PHE A 22 3.282 4.646 4.565 1.00 0.00 C ATOM 300 CG PHE A 22 2.748 3.540 5.430 1.00 0.00 C ATOM 301 CD1 PHE A 22 1.416 3.165 5.355 1.00 0.00 C ATOM 302 CD2 PHE A 22 3.578 2.875 6.318 1.00 0.00 C ATOM 303 CE1 PHE A 22 0.922 2.147 6.148 1.00 0.00 C ATOM 304 CE2 PHE A 22 3.090 1.856 7.114 1.00 0.00 C ATOM 305 CZ PHE A 22 1.760 1.493 7.030 1.00 0.00 C ATOM 0 H PHE A 22 1.081 6.356 3.793 1.00 0.00 H new ATOM 0 HA PHE A 22 2.976 6.183 6.037 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.997 4.457 3.530 1.00 0.00 H new ATOM 0 HB3 PHE A 22 4.371 4.633 4.604 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.756 3.675 4.668 1.00 0.00 H new ATOM 0 HD2 PHE A 22 4.618 3.156 6.389 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.118 1.863 6.078 1.00 0.00 H new ATOM 0 HE2 PHE A 22 3.748 1.344 7.801 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.376 0.699 7.653 1.00 0.00 H new ATOM 315 N ILE A 23 4.297 7.928 4.905 1.00 0.00 N ATOM 316 CA ILE A 23 5.066 8.995 4.277 1.00 0.00 C ATOM 317 C ILE A 23 5.947 8.453 3.157 1.00 0.00 C ATOM 318 O ILE A 23 6.061 9.063 2.094 1.00 0.00 O ATOM 319 CB ILE A 23 5.952 9.728 5.302 1.00 0.00 C ATOM 320 CG1 ILE A 23 5.095 10.306 6.429 1.00 0.00 C ATOM 321 CG2 ILE A 23 6.752 10.828 4.620 1.00 0.00 C ATOM 322 CD1 ILE A 23 5.860 10.534 7.715 1.00 0.00 C ATOM 0 H ILE A 23 4.398 7.875 5.919 1.00 0.00 H new ATOM 0 HA ILE A 23 4.346 9.699 3.861 1.00 0.00 H new ATOM 0 HB ILE A 23 6.651 9.012 5.734 1.00 0.00 H new ATOM 0 HG12 ILE A 23 4.665 11.252 6.099 1.00 0.00 H new ATOM 0 HG13 ILE A 23 4.263 9.629 6.626 1.00 0.00 H new ATOM 0 HG21 ILE A 23 7.373 11.337 5.357 1.00 0.00 H new ATOM 0 HG22 ILE A 23 7.387 10.391 3.849 1.00 0.00 H new ATOM 0 HG23 ILE A 23 6.069 11.545 4.164 1.00 0.00 H new ATOM 0 HD11 ILE A 23 5.189 10.945 8.469 1.00 0.00 H new ATOM 0 HD12 ILE A 23 6.267 9.587 8.069 1.00 0.00 H new ATOM 0 HD13 ILE A 23 6.675 11.235 7.534 1.00 0.00 H new ATOM 334 N GLN A 24 6.565 7.302 3.402 1.00 0.00 N ATOM 335 CA GLN A 24 7.434 6.676 2.412 1.00 0.00 C ATOM 336 C GLN A 24 6.819 5.384 1.887 1.00 0.00 C ATOM 337 O GLN A 24 5.794 4.923 2.391 1.00 0.00 O ATOM 338 CB GLN A 24 8.809 6.391 3.019 1.00 0.00 C ATOM 339 CG GLN A 24 9.785 7.549 2.886 1.00 0.00 C ATOM 340 CD GLN A 24 10.906 7.486 3.904 1.00 0.00 C ATOM 341 OE1 GLN A 24 12.081 7.401 3.546 1.00 0.00 O ATOM 342 NE2 GLN A 24 10.549 7.528 5.183 1.00 0.00 N ATOM 0 H GLN A 24 6.480 6.784 4.277 1.00 0.00 H new ATOM 0 HA GLN A 24 7.549 7.367 1.577 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.688 6.149 4.075 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.234 5.511 2.537 1.00 0.00 H new ATOM 0 HG2 GLN A 24 10.210 7.548 1.882 1.00 0.00 H new ATOM 0 HG3 GLN A 24 9.246 8.489 3.002 1.00 0.00 H new ATOM 0 HE21 GLN A 24 9.563 7.599 5.435 1.00 0.00 H new ATOM 0 HE22 GLN A 24 11.261 7.490 5.913 1.00 0.00 H new ATOM 351 N ILE A 25 7.450 4.804 0.871 1.00 0.00 N ATOM 352 CA ILE A 25 6.964 3.564 0.278 1.00 0.00 C ATOM 353 C ILE A 25 7.609 2.350 0.937 1.00 0.00 C ATOM 354 O ILE A 25 6.965 1.319 1.128 1.00 0.00 O ATOM 355 CB ILE A 25 7.239 3.519 -1.237 1.00 0.00 C ATOM 356 CG1 ILE A 25 6.651 2.245 -1.846 1.00 0.00 C ATOM 357 CG2 ILE A 25 8.735 3.600 -1.506 1.00 0.00 C ATOM 358 CD1 ILE A 25 5.170 2.343 -2.138 1.00 0.00 C ATOM 0 H ILE A 25 8.299 5.173 0.442 1.00 0.00 H new ATOM 0 HA ILE A 25 5.887 3.535 0.444 1.00 0.00 H new ATOM 0 HB ILE A 25 6.758 4.378 -1.705 1.00 0.00 H new ATOM 0 HG12 ILE A 25 7.181 2.016 -2.770 1.00 0.00 H new ATOM 0 HG13 ILE A 25 6.824 1.412 -1.164 1.00 0.00 H new ATOM 0 HG21 ILE A 25 8.914 3.567 -2.581 1.00 0.00 H new ATOM 0 HG22 ILE A 25 9.127 4.533 -1.101 1.00 0.00 H new ATOM 0 HG23 ILE A 25 9.237 2.758 -1.029 1.00 0.00 H new ATOM 0 HD11 ILE A 25 4.821 1.404 -2.568 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.629 2.542 -1.213 1.00 0.00 H new ATOM 0 HD13 ILE A 25 4.991 3.154 -2.844 1.00 0.00 H new ATOM 370 N GLY A 26 8.886 2.481 1.285 1.00 0.00 N ATOM 371 CA GLY A 26 9.597 1.387 1.921 1.00 0.00 C ATOM 372 C GLY A 26 8.888 0.878 3.161 1.00 0.00 C ATOM 373 O GLY A 26 8.684 -0.327 3.317 1.00 0.00 O ATOM 0 H GLY A 26 9.440 3.325 1.138 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.710 0.569 1.210 1.00 0.00 H new ATOM 0 HA3 GLY A 26 10.600 1.717 2.190 1.00 0.00 H new ATOM 377 N HIS A 27 8.513 1.796 4.045 1.00 0.00 N ATOM 378 CA HIS A 27 7.824 1.433 5.279 1.00 0.00 C ATOM 379 C HIS A 27 6.531 0.681 4.978 1.00 0.00 C ATOM 380 O HIS A 27 6.167 -0.258 5.687 1.00 0.00 O ATOM 381 CB HIS A 27 7.520 2.683 6.105 1.00 0.00 C ATOM 382 CG HIS A 27 8.705 3.206 6.858 1.00 0.00 C ATOM 383 ND1 HIS A 27 8.826 4.523 7.249 1.00 0.00 N ATOM 384 CD2 HIS A 27 9.823 2.581 7.293 1.00 0.00 C ATOM 385 CE1 HIS A 27 9.969 4.685 7.891 1.00 0.00 C ATOM 386 NE2 HIS A 27 10.593 3.522 7.932 1.00 0.00 N ATOM 0 H HIS A 27 8.674 2.797 3.931 1.00 0.00 H new ATOM 0 HA HIS A 27 8.480 0.778 5.853 1.00 0.00 H new ATOM 0 HB2 HIS A 27 7.147 3.464 5.443 1.00 0.00 H new ATOM 0 HB3 HIS A 27 6.722 2.456 6.812 1.00 0.00 H new ATOM 0 HD2 HIS A 27 10.065 1.537 7.162 1.00 0.00 H new ATOM 0 HE1 HIS A 27 10.332 5.611 8.311 1.00 0.00 H new ATOM 0 HE2 HIS A 27 11.499 3.350 8.367 1.00 0.00 H new ATOM 394 N LEU A 28 5.841 1.100 3.923 1.00 0.00 N ATOM 395 CA LEU A 28 4.588 0.467 3.528 1.00 0.00 C ATOM 396 C LEU A 28 4.846 -0.874 2.848 1.00 0.00 C ATOM 397 O LEU A 28 4.063 -1.813 2.988 1.00 0.00 O ATOM 398 CB LEU A 28 3.803 1.385 2.589 1.00 0.00 C ATOM 399 CG LEU A 28 2.724 0.712 1.739 1.00 0.00 C ATOM 400 CD1 LEU A 28 1.658 0.088 2.627 1.00 0.00 C ATOM 401 CD2 LEU A 28 2.101 1.714 0.778 1.00 0.00 C ATOM 0 H LEU A 28 6.128 1.875 3.326 1.00 0.00 H new ATOM 0 HA LEU A 28 4.000 0.290 4.428 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.332 2.166 3.186 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.509 1.877 1.921 1.00 0.00 H new ATOM 0 HG LEU A 28 3.190 -0.081 1.154 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.899 -0.386 2.005 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.116 -0.660 3.274 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.195 0.862 3.238 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.335 1.218 0.181 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.649 2.528 1.344 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.872 2.114 0.119 1.00 0.00 H new ATOM 413 N ASN A 29 5.950 -0.957 2.114 1.00 0.00 N ATOM 414 CA ASN A 29 6.313 -2.184 1.414 1.00 0.00 C ATOM 415 C ASN A 29 6.486 -3.339 2.395 1.00 0.00 C ATOM 416 O ASN A 29 6.057 -4.461 2.129 1.00 0.00 O ATOM 417 CB ASN A 29 7.603 -1.979 0.617 1.00 0.00 C ATOM 418 CG ASN A 29 7.347 -1.374 -0.751 1.00 0.00 C ATOM 419 OD1 ASN A 29 6.399 -1.750 -1.440 1.00 0.00 O ATOM 420 ND2 ASN A 29 8.196 -0.434 -1.149 1.00 0.00 N ATOM 0 H ASN A 29 6.609 -0.189 1.988 1.00 0.00 H new ATOM 0 HA ASN A 29 5.505 -2.433 0.726 1.00 0.00 H new ATOM 0 HB2 ASN A 29 8.275 -1.330 1.179 1.00 0.00 H new ATOM 0 HB3 ASN A 29 8.110 -2.937 0.499 1.00 0.00 H new ATOM 0 HD21 ASN A 29 8.076 0.009 -2.060 1.00 0.00 H new ATOM 0 HD22 ASN A 29 8.968 -0.154 -0.544 1.00 0.00 H new ATOM 427 N GLN A 30 7.119 -3.055 3.529 1.00 0.00 N ATOM 428 CA GLN A 30 7.349 -4.070 4.550 1.00 0.00 C ATOM 429 C GLN A 30 6.139 -4.202 5.470 1.00 0.00 C ATOM 430 O GLN A 30 5.931 -5.243 6.093 1.00 0.00 O ATOM 431 CB GLN A 30 8.593 -3.726 5.370 1.00 0.00 C ATOM 432 CG GLN A 30 8.777 -4.607 6.596 1.00 0.00 C ATOM 433 CD GLN A 30 10.004 -4.233 7.404 1.00 0.00 C ATOM 434 OE1 GLN A 30 11.136 -4.408 6.953 1.00 0.00 O ATOM 435 NE2 GLN A 30 9.785 -3.715 8.607 1.00 0.00 N ATOM 0 H GLN A 30 7.481 -2.131 3.764 1.00 0.00 H new ATOM 0 HA GLN A 30 7.506 -5.025 4.048 1.00 0.00 H new ATOM 0 HB2 GLN A 30 9.473 -3.815 4.734 1.00 0.00 H new ATOM 0 HB3 GLN A 30 8.533 -2.685 5.687 1.00 0.00 H new ATOM 0 HG2 GLN A 30 7.893 -4.532 7.229 1.00 0.00 H new ATOM 0 HG3 GLN A 30 8.857 -5.648 6.282 1.00 0.00 H new ATOM 0 HE21 GLN A 30 8.830 -3.587 8.941 1.00 0.00 H new ATOM 0 HE22 GLN A 30 10.572 -3.445 9.197 1.00 0.00 H new ATOM 444 N HIS A 31 5.345 -3.139 5.550 1.00 0.00 N ATOM 445 CA HIS A 31 4.155 -3.136 6.394 1.00 0.00 C ATOM 446 C HIS A 31 2.984 -3.809 5.685 1.00 0.00 C ATOM 447 O HIS A 31 1.989 -4.171 6.313 1.00 0.00 O ATOM 448 CB HIS A 31 3.780 -1.704 6.777 1.00 0.00 C ATOM 449 CG HIS A 31 2.332 -1.536 7.120 1.00 0.00 C ATOM 450 ND1 HIS A 31 1.844 -1.655 8.404 1.00 0.00 N ATOM 451 CD2 HIS A 31 1.263 -1.254 6.338 1.00 0.00 C ATOM 452 CE1 HIS A 31 0.538 -1.456 8.397 1.00 0.00 C ATOM 453 NE2 HIS A 31 0.161 -1.210 7.155 1.00 0.00 N ATOM 0 H HIS A 31 5.504 -2.269 5.041 1.00 0.00 H new ATOM 0 HA HIS A 31 4.380 -3.699 7.300 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.385 -1.394 7.629 1.00 0.00 H new ATOM 0 HB3 HIS A 31 4.029 -1.038 5.950 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.404 -1.864 9.230 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.275 -1.094 5.270 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -0.111 -1.489 9.260 1.00 0.00 H new ATOM 461 N LYS A 32 3.109 -3.974 4.373 1.00 0.00 N ATOM 462 CA LYS A 32 2.062 -4.604 3.577 1.00 0.00 C ATOM 463 C LYS A 32 2.343 -6.092 3.389 1.00 0.00 C ATOM 464 O LYS A 32 1.430 -6.879 3.140 1.00 0.00 O ATOM 465 CB LYS A 32 1.948 -3.920 2.213 1.00 0.00 C ATOM 466 CG LYS A 32 3.085 -4.259 1.265 1.00 0.00 C ATOM 467 CD LYS A 32 2.639 -4.193 -0.186 1.00 0.00 C ATOM 468 CE LYS A 32 3.819 -4.323 -1.138 1.00 0.00 C ATOM 469 NZ LYS A 32 4.232 -5.742 -1.318 1.00 0.00 N ATOM 0 H LYS A 32 3.926 -3.680 3.838 1.00 0.00 H new ATOM 0 HA LYS A 32 1.118 -4.494 4.112 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.003 -4.206 1.751 1.00 0.00 H new ATOM 0 HB3 LYS A 32 1.918 -2.840 2.359 1.00 0.00 H new ATOM 0 HG2 LYS A 32 3.912 -3.567 1.424 1.00 0.00 H new ATOM 0 HG3 LYS A 32 3.459 -5.259 1.487 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.921 -4.989 -0.384 1.00 0.00 H new ATOM 0 HD3 LYS A 32 2.126 -3.249 -0.368 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.554 -3.896 -2.105 1.00 0.00 H new ATOM 0 HE3 LYS A 32 4.660 -3.746 -0.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 5.038 -5.788 -1.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.509 -6.142 -0.399 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 3.437 -6.288 -1.708 1.00 0.00 H new ATOM 483 N ARG A 33 3.611 -6.471 3.513 1.00 0.00 N ATOM 484 CA ARG A 33 4.011 -7.864 3.356 1.00 0.00 C ATOM 485 C ARG A 33 3.907 -8.611 4.683 1.00 0.00 C ATOM 486 O ARG A 33 3.850 -9.841 4.712 1.00 0.00 O ATOM 487 CB ARG A 33 5.442 -7.949 2.822 1.00 0.00 C ATOM 488 CG ARG A 33 6.502 -7.662 3.872 1.00 0.00 C ATOM 489 CD ARG A 33 6.951 -8.934 4.573 1.00 0.00 C ATOM 490 NE ARG A 33 7.979 -9.643 3.816 1.00 0.00 N ATOM 491 CZ ARG A 33 9.278 -9.388 3.923 1.00 0.00 C ATOM 492 NH1 ARG A 33 9.706 -8.446 4.752 1.00 0.00 N ATOM 493 NH2 ARG A 33 10.153 -10.076 3.200 1.00 0.00 N ATOM 0 H ARG A 33 4.379 -5.833 3.722 1.00 0.00 H new ATOM 0 HA ARG A 33 3.335 -8.332 2.640 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.609 -8.945 2.412 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.557 -7.243 2.000 1.00 0.00 H new ATOM 0 HG2 ARG A 33 7.360 -7.182 3.402 1.00 0.00 H new ATOM 0 HG3 ARG A 33 6.107 -6.960 4.607 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.336 -8.686 5.562 1.00 0.00 H new ATOM 0 HD3 ARG A 33 6.092 -9.589 4.720 1.00 0.00 H new ATOM 0 HE ARG A 33 7.683 -10.374 3.169 1.00 0.00 H new ATOM 0 HH11 ARG A 33 9.037 -7.915 5.310 1.00 0.00 H new ATOM 0 HH12 ARG A 33 10.704 -8.252 4.832 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.828 -10.802 2.561 1.00 0.00 H new ATOM 0 HH22 ARG A 33 11.150 -9.879 3.283 1.00 0.00 H new ATOM 507 N VAL A 34 3.882 -7.860 5.779 1.00 0.00 N ATOM 508 CA VAL A 34 3.784 -8.451 7.109 1.00 0.00 C ATOM 509 C VAL A 34 2.341 -8.806 7.447 1.00 0.00 C ATOM 510 O VAL A 34 2.074 -9.827 8.082 1.00 0.00 O ATOM 511 CB VAL A 34 4.334 -7.499 8.187 1.00 0.00 C ATOM 512 CG1 VAL A 34 5.816 -7.239 7.966 1.00 0.00 C ATOM 513 CG2 VAL A 34 3.550 -6.194 8.195 1.00 0.00 C ATOM 0 H VAL A 34 3.928 -6.841 5.773 1.00 0.00 H new ATOM 0 HA VAL A 34 4.385 -9.360 7.097 1.00 0.00 H new ATOM 0 HB VAL A 34 4.215 -7.974 9.161 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.186 -6.564 8.738 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.362 -8.181 8.015 1.00 0.00 H new ATOM 0 HG13 VAL A 34 5.964 -6.785 6.986 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.952 -5.533 8.963 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.635 -5.713 7.221 1.00 0.00 H new ATOM 0 HG23 VAL A 34 2.501 -6.401 8.407 1.00 0.00 H new ATOM 523 N HIS A 35 1.412 -7.958 7.018 1.00 0.00 N ATOM 524 CA HIS A 35 -0.006 -8.183 7.275 1.00 0.00 C ATOM 525 C HIS A 35 -0.376 -9.643 7.035 1.00 0.00 C ATOM 526 O HIS A 35 -1.094 -10.252 7.830 1.00 0.00 O ATOM 527 CB HIS A 35 -0.857 -7.276 6.386 1.00 0.00 C ATOM 528 CG HIS A 35 -1.157 -5.944 7.001 1.00 0.00 C ATOM 529 ND1 HIS A 35 -1.402 -5.775 8.348 1.00 0.00 N ATOM 530 CD2 HIS A 35 -1.250 -4.713 6.447 1.00 0.00 C ATOM 531 CE1 HIS A 35 -1.633 -4.498 8.594 1.00 0.00 C ATOM 532 NE2 HIS A 35 -1.547 -3.832 7.457 1.00 0.00 N ATOM 0 H HIS A 35 1.615 -7.109 6.491 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.203 -7.944 8.320 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.340 -7.121 5.439 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -1.796 -7.781 6.158 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -1.404 -6.520 9.045 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.115 -4.469 5.404 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -1.855 -4.071 9.561 1.00 0.00 H new ATOM 540 N THR A 36 0.117 -10.201 5.933 1.00 0.00 N ATOM 541 CA THR A 36 -0.164 -11.588 5.587 1.00 0.00 C ATOM 542 C THR A 36 0.778 -12.538 6.319 1.00 0.00 C ATOM 543 O THR A 36 0.381 -13.629 6.727 1.00 0.00 O ATOM 544 CB THR A 36 -0.038 -11.826 4.071 1.00 0.00 C ATOM 545 OG1 THR A 36 -0.225 -13.214 3.775 1.00 0.00 O ATOM 546 CG2 THR A 36 1.323 -11.374 3.563 1.00 0.00 C ATOM 0 H THR A 36 0.713 -9.712 5.265 1.00 0.00 H new ATOM 0 HA THR A 36 -1.190 -11.789 5.894 1.00 0.00 H new ATOM 0 HB THR A 36 -0.809 -11.241 3.569 1.00 0.00 H new ATOM 0 HG1 THR A 36 -0.145 -13.356 2.809 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.388 -11.552 2.490 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.451 -10.310 3.763 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.106 -11.935 4.072 1.00 0.00 H new ATOM 554 N GLY A 37 2.028 -12.116 6.482 1.00 0.00 N ATOM 555 CA GLY A 37 3.007 -12.942 7.166 1.00 0.00 C ATOM 556 C GLY A 37 2.498 -13.463 8.495 1.00 0.00 C ATOM 557 O GLY A 37 2.700 -14.630 8.829 1.00 0.00 O ATOM 0 H GLY A 37 2.381 -11.217 6.153 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.277 -13.784 6.528 1.00 0.00 H new ATOM 0 HA3 GLY A 37 3.916 -12.363 7.330 1.00 0.00 H new ATOM 561 N GLU A 38 1.839 -12.595 9.256 1.00 0.00 N ATOM 562 CA GLU A 38 1.303 -12.974 10.558 1.00 0.00 C ATOM 563 C GLU A 38 -0.212 -13.140 10.496 1.00 0.00 C ATOM 564 O GLU A 38 -0.928 -12.754 11.420 1.00 0.00 O ATOM 565 CB GLU A 38 1.670 -11.925 11.611 1.00 0.00 C ATOM 566 CG GLU A 38 1.148 -10.534 11.291 1.00 0.00 C ATOM 567 CD GLU A 38 1.112 -9.631 12.508 1.00 0.00 C ATOM 568 OE1 GLU A 38 0.404 -9.972 13.479 1.00 0.00 O ATOM 569 OE2 GLU A 38 1.792 -8.584 12.491 1.00 0.00 O ATOM 0 H GLU A 38 1.664 -11.625 8.994 1.00 0.00 H new ATOM 0 HA GLU A 38 1.744 -13.930 10.839 1.00 0.00 H new ATOM 0 HB2 GLU A 38 1.275 -12.239 12.577 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.755 -11.884 11.708 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.778 -10.081 10.525 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.145 -10.614 10.872 1.00 0.00 H new ATOM 576 N ARG A 39 -0.694 -13.716 9.399 1.00 0.00 N ATOM 577 CA ARG A 39 -2.124 -13.931 9.214 1.00 0.00 C ATOM 578 C ARG A 39 -2.550 -15.277 9.794 1.00 0.00 C ATOM 579 O ARG A 39 -1.789 -16.244 9.769 1.00 0.00 O ATOM 580 CB ARG A 39 -2.483 -13.867 7.728 1.00 0.00 C ATOM 581 CG ARG A 39 -3.894 -13.367 7.464 1.00 0.00 C ATOM 582 CD ARG A 39 -4.352 -13.712 6.056 1.00 0.00 C ATOM 583 NE ARG A 39 -3.948 -12.698 5.085 1.00 0.00 N ATOM 584 CZ ARG A 39 -4.296 -12.728 3.803 1.00 0.00 C ATOM 585 NH1 ARG A 39 -5.051 -13.715 3.341 1.00 0.00 N ATOM 586 NH2 ARG A 39 -3.889 -11.769 2.981 1.00 0.00 N ATOM 0 H ARG A 39 -0.115 -14.042 8.625 1.00 0.00 H new ATOM 0 HA ARG A 39 -2.657 -13.141 9.744 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -1.774 -13.214 7.219 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -2.371 -14.860 7.293 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -4.579 -13.807 8.189 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -3.931 -12.287 7.606 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -3.937 -14.677 5.766 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -5.437 -13.815 6.043 1.00 0.00 H new ATOM 0 HE ARG A 39 -3.367 -11.925 5.409 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -5.366 -14.454 3.970 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -5.317 -13.736 2.356 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -3.308 -11.008 3.333 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -4.157 -11.793 1.997 1.00 0.00 H new ATOM 600 N SER A 40 -3.772 -15.330 10.315 1.00 0.00 N ATOM 601 CA SER A 40 -4.298 -16.556 10.905 1.00 0.00 C ATOM 602 C SER A 40 -5.341 -17.193 9.992 1.00 0.00 C ATOM 603 O SER A 40 -6.459 -16.693 9.863 1.00 0.00 O ATOM 604 CB SER A 40 -4.914 -16.264 12.275 1.00 0.00 C ATOM 605 OG SER A 40 -4.977 -17.438 13.066 1.00 0.00 O ATOM 0 H SER A 40 -4.416 -14.539 10.341 1.00 0.00 H new ATOM 0 HA SER A 40 -3.471 -17.255 11.028 1.00 0.00 H new ATOM 0 HB2 SER A 40 -4.323 -15.506 12.789 1.00 0.00 H new ATOM 0 HB3 SER A 40 -5.916 -15.854 12.147 1.00 0.00 H new ATOM 0 HG SER A 40 -5.373 -17.225 13.937 1.00 0.00 H new ATOM 611 N SER A 41 -4.967 -18.302 9.360 1.00 0.00 N ATOM 612 CA SER A 41 -5.868 -19.007 8.456 1.00 0.00 C ATOM 613 C SER A 41 -7.292 -19.014 9.003 1.00 0.00 C ATOM 614 O SER A 41 -7.565 -19.604 10.047 1.00 0.00 O ATOM 615 CB SER A 41 -5.386 -20.443 8.239 1.00 0.00 C ATOM 616 OG SER A 41 -4.123 -20.465 7.596 1.00 0.00 O ATOM 0 H SER A 41 -4.047 -18.731 9.458 1.00 0.00 H new ATOM 0 HA SER A 41 -5.867 -18.482 7.501 1.00 0.00 H new ATOM 0 HB2 SER A 41 -5.318 -20.956 9.198 1.00 0.00 H new ATOM 0 HB3 SER A 41 -6.114 -20.987 7.637 1.00 0.00 H new ATOM 0 HG SER A 41 -3.836 -21.394 7.470 1.00 0.00 H new ATOM 622 N GLY A 42 -8.197 -18.351 8.289 1.00 0.00 N ATOM 623 CA GLY A 42 -9.582 -18.293 8.718 1.00 0.00 C ATOM 624 C GLY A 42 -9.752 -17.549 10.027 1.00 0.00 C ATOM 625 O GLY A 42 -10.082 -18.133 11.060 1.00 0.00 O ATOM 0 H GLY A 42 -7.996 -17.853 7.422 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -10.178 -17.806 7.946 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -9.968 -19.306 8.827 1.00 0.00 H new ATOM 629 N PRO A 43 -9.524 -16.228 9.996 1.00 0.00 N ATOM 630 CA PRO A 43 -9.647 -15.375 11.182 1.00 0.00 C ATOM 631 C PRO A 43 -11.095 -15.213 11.632 1.00 0.00 C ATOM 632 O PRO A 43 -11.367 -14.633 12.683 1.00 0.00 O ATOM 633 CB PRO A 43 -9.079 -14.032 10.714 1.00 0.00 C ATOM 634 CG PRO A 43 -9.275 -14.033 9.237 1.00 0.00 C ATOM 635 CD PRO A 43 -9.129 -15.464 8.800 1.00 0.00 C ATOM 0 HA PRO A 43 -9.127 -15.796 12.043 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -9.600 -13.197 11.182 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -8.025 -13.936 10.974 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -10.258 -13.643 8.974 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -8.538 -13.398 8.745 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -9.770 -15.691 7.948 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -8.106 -15.690 8.499 1.00 0.00 H new ATOM 643 N SER A 44 -12.021 -15.729 10.829 1.00 0.00 N ATOM 644 CA SER A 44 -13.442 -15.639 11.144 1.00 0.00 C ATOM 645 C SER A 44 -13.715 -16.121 12.565 1.00 0.00 C ATOM 646 O SER A 44 -12.820 -16.623 13.245 1.00 0.00 O ATOM 647 CB SER A 44 -14.260 -16.463 10.147 1.00 0.00 C ATOM 648 OG SER A 44 -15.603 -16.014 10.096 1.00 0.00 O ATOM 0 H SER A 44 -11.812 -16.213 9.956 1.00 0.00 H new ATOM 0 HA SER A 44 -13.740 -14.593 11.071 1.00 0.00 H new ATOM 0 HB2 SER A 44 -13.811 -16.391 9.156 1.00 0.00 H new ATOM 0 HB3 SER A 44 -14.235 -17.515 10.433 1.00 0.00 H new ATOM 0 HG SER A 44 -16.105 -16.555 9.451 1.00 0.00 H new ATOM 654 N SER A 45 -14.959 -15.964 13.008 1.00 0.00 N ATOM 655 CA SER A 45 -15.351 -16.379 14.349 1.00 0.00 C ATOM 656 C SER A 45 -16.680 -17.127 14.320 1.00 0.00 C ATOM 657 O SER A 45 -17.474 -16.969 13.393 1.00 0.00 O ATOM 658 CB SER A 45 -15.458 -15.162 15.271 1.00 0.00 C ATOM 659 OG SER A 45 -16.305 -14.173 14.714 1.00 0.00 O ATOM 0 H SER A 45 -15.712 -15.552 12.457 1.00 0.00 H new ATOM 0 HA SER A 45 -14.584 -17.052 14.733 1.00 0.00 H new ATOM 0 HB2 SER A 45 -15.844 -15.471 16.242 1.00 0.00 H new ATOM 0 HB3 SER A 45 -14.466 -14.742 15.441 1.00 0.00 H new ATOM 0 HG SER A 45 -16.358 -13.407 15.323 1.00 0.00 H new ATOM 665 N GLY A 46 -16.915 -17.945 15.342 1.00 0.00 N ATOM 666 CA GLY A 46 -18.148 -18.706 15.415 1.00 0.00 C ATOM 667 C GLY A 46 -18.390 -19.287 16.794 1.00 0.00 C ATOM 668 O GLY A 46 -19.491 -19.140 17.320 1.00 0.00 O ATOM 0 H GLY A 46 -16.273 -18.094 16.121 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -18.985 -18.063 15.143 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -18.116 -19.514 14.684 1.00 0.00 H new TER 672 GLY A 46 HETATM 673 ZN ZN A 201 -1.798 -1.887 6.825 1.00 0.00 ZN