USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 310 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+ -123:sc= 0.0946 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 33:sc= 0.0694 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00952) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot -140:sc= -0.998 USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 26 GLN : amide:sc= -0.0231 K(o=-0.023,f=-1.3!) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.211 X(o=-0.21,f=0) USER MOD Single : A 36 SER OG : rot 84:sc= 0.0168 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 15:sc= 1.26 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 26:sc= 0.674 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 8.047 -11.040 20.291 1.00 0.00 N ATOM 2 CA GLY A 1 7.050 -11.975 19.803 1.00 0.00 C ATOM 3 C GLY A 1 6.303 -11.448 18.594 1.00 0.00 C ATOM 4 O GLY A 1 6.550 -10.330 18.142 1.00 0.00 O ATOM 0 H1 GLY A 1 8.980 -11.500 20.299 1.00 0.00 H new ATOM 0 H2 GLY A 1 8.077 -10.208 19.668 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.800 -10.741 21.256 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.535 -12.916 19.545 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.338 -12.191 20.600 1.00 0.00 H new ATOM 8 N SER A 2 5.388 -12.255 18.067 1.00 0.00 N ATOM 9 CA SER A 2 4.606 -11.865 16.899 1.00 0.00 C ATOM 10 C SER A 2 3.139 -11.669 17.268 1.00 0.00 C ATOM 11 O SER A 2 2.326 -12.584 17.134 1.00 0.00 O ATOM 12 CB SER A 2 4.731 -12.922 15.800 1.00 0.00 C ATOM 13 OG SER A 2 6.090 -13.203 15.514 1.00 0.00 O ATOM 0 H SER A 2 5.170 -13.183 18.430 1.00 0.00 H new ATOM 0 HA SER A 2 4.999 -10.918 16.529 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.225 -13.836 16.111 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.231 -12.573 14.897 1.00 0.00 H new ATOM 0 HG SER A 2 6.142 -13.883 14.810 1.00 0.00 H new ATOM 19 N SER A 3 2.807 -10.469 17.733 1.00 0.00 N ATOM 20 CA SER A 3 1.439 -10.153 18.125 1.00 0.00 C ATOM 21 C SER A 3 0.691 -9.470 16.984 1.00 0.00 C ATOM 22 O SER A 3 1.196 -8.531 16.370 1.00 0.00 O ATOM 23 CB SER A 3 1.436 -9.253 19.363 1.00 0.00 C ATOM 24 OG SER A 3 2.165 -8.061 19.128 1.00 0.00 O ATOM 0 H SER A 3 3.467 -9.700 17.847 1.00 0.00 H new ATOM 0 HA SER A 3 0.930 -11.087 18.362 1.00 0.00 H new ATOM 0 HB2 SER A 3 0.410 -9.008 19.636 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.871 -9.789 20.207 1.00 0.00 H new ATOM 0 HG SER A 3 2.074 -7.802 18.187 1.00 0.00 H new ATOM 30 N GLY A 4 -0.518 -9.950 16.706 1.00 0.00 N ATOM 31 CA GLY A 4 -1.317 -9.375 15.640 1.00 0.00 C ATOM 32 C GLY A 4 -2.679 -8.916 16.120 1.00 0.00 C ATOM 33 O GLY A 4 -3.117 -9.282 17.211 1.00 0.00 O ATOM 0 H GLY A 4 -0.958 -10.726 17.200 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.784 -8.529 15.206 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.444 -10.112 14.847 1.00 0.00 H new ATOM 37 N SER A 5 -3.351 -8.109 15.304 1.00 0.00 N ATOM 38 CA SER A 5 -4.670 -7.594 15.654 1.00 0.00 C ATOM 39 C SER A 5 -5.757 -8.609 15.315 1.00 0.00 C ATOM 40 O SER A 5 -5.591 -9.438 14.420 1.00 0.00 O ATOM 41 CB SER A 5 -4.937 -6.278 14.921 1.00 0.00 C ATOM 42 OG SER A 5 -5.055 -6.488 13.524 1.00 0.00 O ATOM 0 H SER A 5 -3.004 -7.798 14.397 1.00 0.00 H new ATOM 0 HA SER A 5 -4.690 -7.413 16.729 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.852 -5.825 15.302 1.00 0.00 H new ATOM 0 HB3 SER A 5 -4.127 -5.576 15.119 1.00 0.00 H new ATOM 0 HG SER A 5 -5.227 -5.633 13.078 1.00 0.00 H new ATOM 48 N SER A 6 -6.871 -8.537 16.037 1.00 0.00 N ATOM 49 CA SER A 6 -7.985 -9.451 15.816 1.00 0.00 C ATOM 50 C SER A 6 -8.983 -8.862 14.823 1.00 0.00 C ATOM 51 O SER A 6 -9.588 -7.822 15.078 1.00 0.00 O ATOM 52 CB SER A 6 -8.688 -9.761 17.140 1.00 0.00 C ATOM 53 OG SER A 6 -9.950 -10.365 16.917 1.00 0.00 O ATOM 0 H SER A 6 -7.026 -7.855 16.780 1.00 0.00 H new ATOM 0 HA SER A 6 -7.587 -10.376 15.399 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.065 -10.424 17.740 1.00 0.00 H new ATOM 0 HB3 SER A 6 -8.817 -8.842 17.711 1.00 0.00 H new ATOM 0 HG SER A 6 -10.379 -10.555 17.778 1.00 0.00 H new ATOM 59 N GLY A 7 -9.148 -9.537 13.689 1.00 0.00 N ATOM 60 CA GLY A 7 -10.072 -9.066 12.674 1.00 0.00 C ATOM 61 C GLY A 7 -10.014 -9.896 11.408 1.00 0.00 C ATOM 62 O GLY A 7 -9.211 -9.625 10.514 1.00 0.00 O ATOM 0 H GLY A 7 -8.659 -10.401 13.456 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.086 -9.087 13.072 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.845 -8.027 12.434 1.00 0.00 H new ATOM 66 N THR A 8 -10.867 -10.913 11.328 1.00 0.00 N ATOM 67 CA THR A 8 -10.907 -11.788 10.163 1.00 0.00 C ATOM 68 C THR A 8 -11.548 -11.086 8.971 1.00 0.00 C ATOM 69 O THR A 8 -12.722 -10.721 9.010 1.00 0.00 O ATOM 70 CB THR A 8 -11.685 -13.084 10.460 1.00 0.00 C ATOM 71 OG1 THR A 8 -11.782 -13.879 9.274 1.00 0.00 O ATOM 72 CG2 THR A 8 -13.079 -12.770 10.982 1.00 0.00 C ATOM 0 H THR A 8 -11.540 -11.151 12.057 1.00 0.00 H new ATOM 0 HA THR A 8 -9.875 -12.040 9.921 1.00 0.00 H new ATOM 0 HB THR A 8 -11.144 -13.640 11.226 1.00 0.00 H new ATOM 0 HG1 THR A 8 -12.277 -14.702 9.471 1.00 0.00 H new ATOM 0 HG21 THR A 8 -13.610 -13.700 11.185 1.00 0.00 H new ATOM 0 HG22 THR A 8 -13.001 -12.189 11.901 1.00 0.00 H new ATOM 0 HG23 THR A 8 -13.626 -12.195 10.235 1.00 0.00 H new ATOM 80 N GLY A 9 -10.768 -10.900 7.910 1.00 0.00 N ATOM 81 CA GLY A 9 -11.277 -10.243 6.721 1.00 0.00 C ATOM 82 C GLY A 9 -10.304 -9.227 6.158 1.00 0.00 C ATOM 83 O GLY A 9 -9.241 -8.993 6.732 1.00 0.00 O ATOM 0 H GLY A 9 -9.793 -11.193 7.853 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.495 -10.993 5.961 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -12.218 -9.747 6.959 1.00 0.00 H new ATOM 87 N GLU A 10 -10.666 -8.624 5.030 1.00 0.00 N ATOM 88 CA GLU A 10 -9.814 -7.629 4.388 1.00 0.00 C ATOM 89 C GLU A 10 -10.636 -6.704 3.495 1.00 0.00 C ATOM 90 O GLU A 10 -11.749 -7.039 3.091 1.00 0.00 O ATOM 91 CB GLU A 10 -8.724 -8.316 3.563 1.00 0.00 C ATOM 92 CG GLU A 10 -9.256 -9.062 2.351 1.00 0.00 C ATOM 93 CD GLU A 10 -8.157 -9.482 1.396 1.00 0.00 C ATOM 94 OE1 GLU A 10 -7.092 -9.927 1.873 1.00 0.00 O ATOM 95 OE2 GLU A 10 -8.362 -9.367 0.169 1.00 0.00 O ATOM 0 H GLU A 10 -11.543 -8.807 4.542 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.346 -7.030 5.169 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.005 -7.567 3.231 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.184 -9.015 4.201 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.801 -9.946 2.683 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.968 -8.428 1.823 1.00 0.00 H new ATOM 102 N LYS A 11 -10.079 -5.536 3.193 1.00 0.00 N ATOM 103 CA LYS A 11 -10.757 -4.560 2.348 1.00 0.00 C ATOM 104 C LYS A 11 -10.204 -4.593 0.927 1.00 0.00 C ATOM 105 O LYS A 11 -9.055 -4.967 0.691 1.00 0.00 O ATOM 106 CB LYS A 11 -10.606 -3.155 2.933 1.00 0.00 C ATOM 107 CG LYS A 11 -11.435 -2.925 4.185 1.00 0.00 C ATOM 108 CD LYS A 11 -12.917 -2.839 3.864 1.00 0.00 C ATOM 109 CE LYS A 11 -13.761 -2.814 5.129 1.00 0.00 C ATOM 110 NZ LYS A 11 -13.868 -4.163 5.750 1.00 0.00 N ATOM 0 H LYS A 11 -9.159 -5.242 3.521 1.00 0.00 H new ATOM 0 HA LYS A 11 -11.815 -4.820 2.313 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.556 -2.978 3.165 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.893 -2.423 2.178 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.261 -3.737 4.892 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -11.113 -2.004 4.672 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -13.112 -1.941 3.278 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -13.207 -3.691 3.249 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -13.323 -2.118 5.845 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -14.758 -2.442 4.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -14.506 -4.118 6.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -14.247 -4.837 5.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.927 -4.478 6.060 1.00 0.00 H new ATOM 124 N PRO A 12 -11.038 -4.191 -0.044 1.00 0.00 N ATOM 125 CA PRO A 12 -10.653 -4.163 -1.458 1.00 0.00 C ATOM 126 C PRO A 12 -9.625 -3.078 -1.757 1.00 0.00 C ATOM 127 O PRO A 12 -8.860 -3.181 -2.717 1.00 0.00 O ATOM 128 CB PRO A 12 -11.970 -3.865 -2.179 1.00 0.00 C ATOM 129 CG PRO A 12 -12.801 -3.151 -1.169 1.00 0.00 C ATOM 130 CD PRO A 12 -12.422 -3.732 0.165 1.00 0.00 C ATOM 0 HA PRO A 12 -10.182 -5.095 -1.770 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.807 -3.250 -3.064 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.455 -4.782 -2.514 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -12.611 -2.078 -1.195 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -13.863 -3.291 -1.368 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.483 -2.988 0.959 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.080 -4.554 0.447 1.00 0.00 H new ATOM 138 N TYR A 13 -9.611 -2.038 -0.930 1.00 0.00 N ATOM 139 CA TYR A 13 -8.677 -0.933 -1.108 1.00 0.00 C ATOM 140 C TYR A 13 -7.364 -1.206 -0.381 1.00 0.00 C ATOM 141 O TYR A 13 -7.273 -1.055 0.837 1.00 0.00 O ATOM 142 CB TYR A 13 -9.294 0.371 -0.597 1.00 0.00 C ATOM 143 CG TYR A 13 -10.767 0.506 -0.908 1.00 0.00 C ATOM 144 CD1 TYR A 13 -11.727 -0.079 -0.091 1.00 0.00 C ATOM 145 CD2 TYR A 13 -11.200 1.218 -2.020 1.00 0.00 C ATOM 146 CE1 TYR A 13 -13.074 0.042 -0.372 1.00 0.00 C ATOM 147 CE2 TYR A 13 -12.545 1.345 -2.308 1.00 0.00 C ATOM 148 CZ TYR A 13 -13.478 0.755 -1.481 1.00 0.00 C ATOM 149 OH TYR A 13 -14.819 0.878 -1.766 1.00 0.00 O ATOM 0 H TYR A 13 -10.236 -1.937 -0.130 1.00 0.00 H new ATOM 0 HA TYR A 13 -8.468 -0.836 -2.173 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.152 0.432 0.482 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -8.760 1.213 -1.037 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.414 -0.638 0.779 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -10.472 1.680 -2.670 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -13.807 -0.419 0.273 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -12.864 1.903 -3.176 1.00 0.00 H new ATOM 0 HH TYR A 13 -14.933 1.412 -2.580 1.00 0.00 H new ATOM 159 N GLU A 14 -6.349 -1.609 -1.139 1.00 0.00 N ATOM 160 CA GLU A 14 -5.040 -1.904 -0.567 1.00 0.00 C ATOM 161 C GLU A 14 -3.932 -1.226 -1.367 1.00 0.00 C ATOM 162 O GLU A 14 -3.792 -1.450 -2.570 1.00 0.00 O ATOM 163 CB GLU A 14 -4.805 -3.416 -0.529 1.00 0.00 C ATOM 164 CG GLU A 14 -3.458 -3.807 0.056 1.00 0.00 C ATOM 165 CD GLU A 14 -3.235 -5.307 0.054 1.00 0.00 C ATOM 166 OE1 GLU A 14 -3.708 -5.975 -0.889 1.00 0.00 O ATOM 167 OE2 GLU A 14 -2.588 -5.813 0.995 1.00 0.00 O ATOM 0 H GLU A 14 -6.408 -1.739 -2.149 1.00 0.00 H new ATOM 0 HA GLU A 14 -5.020 -1.515 0.451 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -5.596 -3.884 0.057 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -4.881 -3.813 -1.541 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -2.664 -3.325 -0.515 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.388 -3.434 1.078 1.00 0.00 H new ATOM 174 N CYS A 15 -3.145 -0.396 -0.691 1.00 0.00 N ATOM 175 CA CYS A 15 -2.049 0.317 -1.337 1.00 0.00 C ATOM 176 C CYS A 15 -1.005 -0.659 -1.869 1.00 0.00 C ATOM 177 O CYS A 15 -0.994 -1.835 -1.503 1.00 0.00 O ATOM 178 CB CYS A 15 -1.398 1.292 -0.354 1.00 0.00 C ATOM 179 SG CYS A 15 -0.686 2.774 -1.138 1.00 0.00 S ATOM 0 H CYS A 15 -3.246 -0.200 0.305 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.458 0.878 -2.177 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.142 1.604 0.379 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.612 0.770 0.192 1.00 0.00 H new ATOM 184 N SER A 16 -0.127 -0.164 -2.736 1.00 0.00 N ATOM 185 CA SER A 16 0.920 -0.992 -3.322 1.00 0.00 C ATOM 186 C SER A 16 2.301 -0.423 -3.012 1.00 0.00 C ATOM 187 O SER A 16 3.175 -1.125 -2.504 1.00 0.00 O ATOM 188 CB SER A 16 0.728 -1.099 -4.836 1.00 0.00 C ATOM 189 OG SER A 16 -0.532 -1.665 -5.151 1.00 0.00 O ATOM 0 H SER A 16 -0.120 0.807 -3.048 1.00 0.00 H new ATOM 0 HA SER A 16 0.850 -1.987 -2.883 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.809 -0.110 -5.287 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.522 -1.710 -5.264 1.00 0.00 H new ATOM 0 HG SER A 16 -0.631 -1.721 -6.124 1.00 0.00 H new ATOM 195 N VAL A 17 2.490 0.856 -3.322 1.00 0.00 N ATOM 196 CA VAL A 17 3.764 1.522 -3.077 1.00 0.00 C ATOM 197 C VAL A 17 4.335 1.131 -1.719 1.00 0.00 C ATOM 198 O VAL A 17 5.487 0.708 -1.616 1.00 0.00 O ATOM 199 CB VAL A 17 3.617 3.054 -3.138 1.00 0.00 C ATOM 200 CG1 VAL A 17 3.410 3.514 -4.573 1.00 0.00 C ATOM 201 CG2 VAL A 17 2.470 3.515 -2.252 1.00 0.00 C ATOM 0 H VAL A 17 1.777 1.452 -3.743 1.00 0.00 H new ATOM 0 HA VAL A 17 4.447 1.199 -3.862 1.00 0.00 H new ATOM 0 HB VAL A 17 4.537 3.505 -2.766 1.00 0.00 H new ATOM 0 HG11 VAL A 17 3.308 4.599 -4.596 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.267 3.217 -5.178 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.506 3.056 -4.975 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.381 4.600 -2.307 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.541 3.057 -2.592 1.00 0.00 H new ATOM 0 HG23 VAL A 17 2.665 3.219 -1.221 1.00 0.00 H new ATOM 211 N CYS A 18 3.523 1.276 -0.677 1.00 0.00 N ATOM 212 CA CYS A 18 3.946 0.938 0.676 1.00 0.00 C ATOM 213 C CYS A 18 3.312 -0.372 1.134 1.00 0.00 C ATOM 214 O CYS A 18 3.985 -1.240 1.688 1.00 0.00 O ATOM 215 CB CYS A 18 3.575 2.063 1.645 1.00 0.00 C ATOM 216 SG CYS A 18 1.783 2.250 1.915 1.00 0.00 S ATOM 0 H CYS A 18 2.567 1.626 -0.744 1.00 0.00 H new ATOM 0 HA CYS A 18 5.029 0.814 0.670 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.059 1.877 2.604 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.974 3.003 1.264 1.00 0.00 H new ATOM 221 N GLY A 19 2.010 -0.508 0.897 1.00 0.00 N ATOM 222 CA GLY A 19 1.307 -1.714 1.291 1.00 0.00 C ATOM 223 C GLY A 19 0.419 -1.499 2.501 1.00 0.00 C ATOM 224 O GLY A 19 0.780 -1.869 3.618 1.00 0.00 O ATOM 0 H GLY A 19 1.431 0.196 0.439 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.700 -2.066 0.457 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.032 -2.498 1.511 1.00 0.00 H new ATOM 228 N LYS A 20 -0.744 -0.897 2.280 1.00 0.00 N ATOM 229 CA LYS A 20 -1.687 -0.632 3.361 1.00 0.00 C ATOM 230 C LYS A 20 -3.105 -1.015 2.951 1.00 0.00 C ATOM 231 O LYS A 20 -3.352 -1.386 1.804 1.00 0.00 O ATOM 232 CB LYS A 20 -1.639 0.845 3.756 1.00 0.00 C ATOM 233 CG LYS A 20 -2.032 1.102 5.200 1.00 0.00 C ATOM 234 CD LYS A 20 -1.498 2.435 5.695 1.00 0.00 C ATOM 235 CE LYS A 20 -2.036 2.773 7.077 1.00 0.00 C ATOM 236 NZ LYS A 20 -1.673 4.157 7.491 1.00 0.00 N ATOM 0 H LYS A 20 -1.057 -0.583 1.361 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.399 -1.240 4.219 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.631 1.224 3.590 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.304 1.409 3.102 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -3.118 1.088 5.290 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.650 0.299 5.830 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.409 2.403 5.725 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.774 3.222 4.993 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.121 2.666 7.081 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.643 2.062 7.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.058 4.348 8.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.638 4.253 7.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.070 4.838 6.812 1.00 0.00 H new ATOM 250 N ALA A 21 -4.035 -0.920 3.897 1.00 0.00 N ATOM 251 CA ALA A 21 -5.429 -1.252 3.633 1.00 0.00 C ATOM 252 C ALA A 21 -6.353 -0.111 4.043 1.00 0.00 C ATOM 253 O ALA A 21 -6.049 0.646 4.966 1.00 0.00 O ATOM 254 CB ALA A 21 -5.814 -2.532 4.361 1.00 0.00 C ATOM 0 H ALA A 21 -3.847 -0.616 4.852 1.00 0.00 H new ATOM 0 HA ALA A 21 -5.542 -1.408 2.560 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.858 -2.768 4.155 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.182 -3.351 4.017 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.678 -2.395 5.434 1.00 0.00 H new ATOM 260 N PHE A 22 -7.481 0.009 3.352 1.00 0.00 N ATOM 261 CA PHE A 22 -8.449 1.060 3.643 1.00 0.00 C ATOM 262 C PHE A 22 -9.870 0.587 3.354 1.00 0.00 C ATOM 263 O PHE A 22 -10.076 -0.408 2.659 1.00 0.00 O ATOM 264 CB PHE A 22 -8.139 2.311 2.819 1.00 0.00 C ATOM 265 CG PHE A 22 -6.727 2.798 2.977 1.00 0.00 C ATOM 266 CD1 PHE A 22 -5.722 2.332 2.144 1.00 0.00 C ATOM 267 CD2 PHE A 22 -6.404 3.722 3.958 1.00 0.00 C ATOM 268 CE1 PHE A 22 -4.422 2.779 2.287 1.00 0.00 C ATOM 269 CE2 PHE A 22 -5.106 4.173 4.105 1.00 0.00 C ATOM 270 CZ PHE A 22 -4.113 3.699 3.269 1.00 0.00 C ATOM 0 H PHE A 22 -7.748 -0.609 2.586 1.00 0.00 H new ATOM 0 HA PHE A 22 -8.375 1.303 4.703 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.326 2.099 1.766 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.824 3.107 3.110 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.957 1.612 1.375 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -7.176 4.094 4.615 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.648 2.409 1.631 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.868 4.895 4.872 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.097 4.048 3.384 1.00 0.00 H new ATOM 280 N SER A 23 -10.849 1.307 3.894 1.00 0.00 N ATOM 281 CA SER A 23 -12.251 0.959 3.698 1.00 0.00 C ATOM 282 C SER A 23 -12.868 1.794 2.580 1.00 0.00 C ATOM 283 O SER A 23 -13.893 1.425 2.007 1.00 0.00 O ATOM 284 CB SER A 23 -13.035 1.165 4.996 1.00 0.00 C ATOM 285 OG SER A 23 -12.867 0.065 5.873 1.00 0.00 O ATOM 0 H SER A 23 -10.696 2.135 4.470 1.00 0.00 H new ATOM 0 HA SER A 23 -12.302 -0.092 3.413 1.00 0.00 H new ATOM 0 HB2 SER A 23 -12.700 2.079 5.486 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.093 1.295 4.769 1.00 0.00 H new ATOM 0 HG SER A 23 -13.721 -0.140 6.308 1.00 0.00 H new ATOM 291 N HIS A 24 -12.235 2.922 2.275 1.00 0.00 N ATOM 292 CA HIS A 24 -12.720 3.811 1.225 1.00 0.00 C ATOM 293 C HIS A 24 -11.573 4.271 0.330 1.00 0.00 C ATOM 294 O HIS A 24 -10.402 4.134 0.686 1.00 0.00 O ATOM 295 CB HIS A 24 -13.422 5.023 1.838 1.00 0.00 C ATOM 296 CG HIS A 24 -14.595 5.502 1.040 1.00 0.00 C ATOM 297 ND1 HIS A 24 -14.522 6.554 0.151 1.00 0.00 N ATOM 298 CD2 HIS A 24 -15.876 5.065 0.998 1.00 0.00 C ATOM 299 CE1 HIS A 24 -15.707 6.745 -0.400 1.00 0.00 C ATOM 300 NE2 HIS A 24 -16.546 5.854 0.096 1.00 0.00 N ATOM 0 H HIS A 24 -11.385 3.242 2.740 1.00 0.00 H new ATOM 0 HA HIS A 24 -13.434 3.257 0.615 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -13.757 4.769 2.844 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.704 5.837 1.937 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -16.293 4.248 1.568 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -15.949 7.501 -1.132 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -17.532 5.766 -0.151 1.00 0.00 H new ATOM 308 N ARG A 25 -11.917 4.816 -0.832 1.00 0.00 N ATOM 309 CA ARG A 25 -10.916 5.294 -1.778 1.00 0.00 C ATOM 310 C ARG A 25 -10.291 6.600 -1.295 1.00 0.00 C ATOM 311 O ARG A 25 -9.072 6.705 -1.168 1.00 0.00 O ATOM 312 CB ARG A 25 -11.544 5.497 -3.158 1.00 0.00 C ATOM 313 CG ARG A 25 -11.471 4.267 -4.048 1.00 0.00 C ATOM 314 CD ARG A 25 -10.168 4.223 -4.831 1.00 0.00 C ATOM 315 NE ARG A 25 -10.039 5.358 -5.741 1.00 0.00 N ATOM 316 CZ ARG A 25 -9.219 5.371 -6.787 1.00 0.00 C ATOM 317 NH1 ARG A 25 -8.462 4.316 -7.053 1.00 0.00 N ATOM 318 NH2 ARG A 25 -9.158 6.441 -7.569 1.00 0.00 N ATOM 0 H ARG A 25 -12.881 4.938 -1.141 1.00 0.00 H new ATOM 0 HA ARG A 25 -10.132 4.541 -1.850 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -12.588 5.784 -3.034 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -11.043 6.326 -3.657 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -11.560 3.369 -3.437 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -12.313 4.267 -4.740 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.328 4.217 -4.137 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.118 3.295 -5.400 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.609 6.185 -5.564 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.508 3.491 -6.454 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.834 4.329 -7.856 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -9.740 7.254 -7.368 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.529 6.451 -8.372 1.00 0.00 H new ATOM 332 N GLN A 26 -11.136 7.591 -1.028 1.00 0.00 N ATOM 333 CA GLN A 26 -10.665 8.889 -0.561 1.00 0.00 C ATOM 334 C GLN A 26 -9.494 8.729 0.403 1.00 0.00 C ATOM 335 O GLN A 26 -8.525 9.487 0.349 1.00 0.00 O ATOM 336 CB GLN A 26 -11.802 9.652 0.122 1.00 0.00 C ATOM 337 CG GLN A 26 -11.376 10.993 0.697 1.00 0.00 C ATOM 338 CD GLN A 26 -12.432 11.604 1.597 1.00 0.00 C ATOM 339 OE1 GLN A 26 -13.317 10.908 2.096 1.00 0.00 O ATOM 340 NE2 GLN A 26 -12.344 12.911 1.811 1.00 0.00 N ATOM 0 H GLN A 26 -12.149 7.520 -1.127 1.00 0.00 H new ATOM 0 HA GLN A 26 -10.324 9.456 -1.427 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -12.604 9.813 -0.598 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -12.212 9.036 0.923 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -10.453 10.865 1.262 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -11.157 11.681 -0.120 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -11.594 13.449 1.377 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -13.026 13.377 2.409 1.00 0.00 H new ATOM 349 N SER A 27 -9.590 7.739 1.284 1.00 0.00 N ATOM 350 CA SER A 27 -8.540 7.482 2.263 1.00 0.00 C ATOM 351 C SER A 27 -7.261 7.012 1.576 1.00 0.00 C ATOM 352 O SER A 27 -6.210 7.644 1.696 1.00 0.00 O ATOM 353 CB SER A 27 -9.003 6.434 3.276 1.00 0.00 C ATOM 354 OG SER A 27 -9.995 6.962 4.139 1.00 0.00 O ATOM 0 H SER A 27 -10.384 7.101 1.340 1.00 0.00 H new ATOM 0 HA SER A 27 -8.329 8.414 2.787 1.00 0.00 H new ATOM 0 HB2 SER A 27 -9.399 5.565 2.750 1.00 0.00 H new ATOM 0 HB3 SER A 27 -8.151 6.090 3.863 1.00 0.00 H new ATOM 0 HG SER A 27 -10.275 6.272 4.776 1.00 0.00 H new ATOM 360 N LEU A 28 -7.357 5.899 0.857 1.00 0.00 N ATOM 361 CA LEU A 28 -6.209 5.343 0.151 1.00 0.00 C ATOM 362 C LEU A 28 -5.531 6.405 -0.709 1.00 0.00 C ATOM 363 O LEU A 28 -4.318 6.596 -0.636 1.00 0.00 O ATOM 364 CB LEU A 28 -6.644 4.165 -0.723 1.00 0.00 C ATOM 365 CG LEU A 28 -5.625 3.683 -1.756 1.00 0.00 C ATOM 366 CD1 LEU A 28 -4.360 3.191 -1.069 1.00 0.00 C ATOM 367 CD2 LEU A 28 -6.224 2.585 -2.623 1.00 0.00 C ATOM 0 H LEU A 28 -8.219 5.364 0.748 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.493 4.992 0.894 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -6.894 3.328 -0.071 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -7.558 4.445 -1.247 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.362 4.523 -2.398 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.646 2.852 -1.820 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -3.920 4.004 -0.491 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.606 2.364 -0.403 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -5.485 2.254 -3.353 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -6.516 1.744 -1.994 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.101 2.970 -3.144 1.00 0.00 H new ATOM 379 N SER A 29 -6.325 7.096 -1.522 1.00 0.00 N ATOM 380 CA SER A 29 -5.802 8.139 -2.397 1.00 0.00 C ATOM 381 C SER A 29 -5.002 9.165 -1.600 1.00 0.00 C ATOM 382 O SER A 29 -3.787 9.283 -1.761 1.00 0.00 O ATOM 383 CB SER A 29 -6.946 8.832 -3.140 1.00 0.00 C ATOM 384 OG SER A 29 -6.452 9.655 -4.182 1.00 0.00 O ATOM 0 H SER A 29 -7.332 6.952 -1.593 1.00 0.00 H new ATOM 0 HA SER A 29 -5.138 7.671 -3.124 1.00 0.00 H new ATOM 0 HB2 SER A 29 -7.622 8.083 -3.553 1.00 0.00 H new ATOM 0 HB3 SER A 29 -7.526 9.434 -2.441 1.00 0.00 H new ATOM 0 HG SER A 29 -7.202 10.085 -4.643 1.00 0.00 H new ATOM 390 N VAL A 30 -5.693 9.908 -0.741 1.00 0.00 N ATOM 391 CA VAL A 30 -5.049 10.924 0.082 1.00 0.00 C ATOM 392 C VAL A 30 -3.820 10.362 0.788 1.00 0.00 C ATOM 393 O VAL A 30 -2.799 11.039 0.912 1.00 0.00 O ATOM 394 CB VAL A 30 -6.019 11.491 1.136 1.00 0.00 C ATOM 395 CG1 VAL A 30 -5.315 12.515 2.013 1.00 0.00 C ATOM 396 CG2 VAL A 30 -7.239 12.101 0.463 1.00 0.00 C ATOM 0 H VAL A 30 -6.699 9.825 -0.597 1.00 0.00 H new ATOM 0 HA VAL A 30 -4.743 11.727 -0.589 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.355 10.673 1.773 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -6.016 12.905 2.751 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -4.476 12.042 2.523 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -4.948 13.334 1.394 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -7.914 12.497 1.222 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -6.924 12.908 -0.199 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -7.755 11.336 -0.118 1.00 0.00 H new ATOM 406 N HIS A 31 -3.925 9.120 1.248 1.00 0.00 N ATOM 407 CA HIS A 31 -2.821 8.465 1.941 1.00 0.00 C ATOM 408 C HIS A 31 -1.600 8.352 1.033 1.00 0.00 C ATOM 409 O HIS A 31 -0.497 8.747 1.410 1.00 0.00 O ATOM 410 CB HIS A 31 -3.245 7.076 2.421 1.00 0.00 C ATOM 411 CG HIS A 31 -2.117 6.093 2.477 1.00 0.00 C ATOM 412 ND1 HIS A 31 -1.160 6.100 3.471 1.00 0.00 N ATOM 413 CD2 HIS A 31 -1.796 5.065 1.656 1.00 0.00 C ATOM 414 CE1 HIS A 31 -0.299 5.121 3.258 1.00 0.00 C ATOM 415 NE2 HIS A 31 -0.663 4.478 2.163 1.00 0.00 N ATOM 0 H HIS A 31 -4.763 8.546 1.154 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.554 9.074 2.805 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.690 7.163 3.412 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -4.019 6.691 1.757 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.123 6.759 4.249 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.331 4.763 0.768 1.00 0.00 H new ATOM 0 HE1 HIS A 31 0.557 4.886 3.874 1.00 0.00 H new ATOM 423 N GLN A 32 -1.806 7.811 -0.163 1.00 0.00 N ATOM 424 CA GLN A 32 -0.721 7.645 -1.123 1.00 0.00 C ATOM 425 C GLN A 32 0.173 8.880 -1.152 1.00 0.00 C ATOM 426 O GLN A 32 1.341 8.804 -1.534 1.00 0.00 O ATOM 427 CB GLN A 32 -1.285 7.376 -2.520 1.00 0.00 C ATOM 428 CG GLN A 32 -1.782 5.952 -2.711 1.00 0.00 C ATOM 429 CD GLN A 32 -2.132 5.645 -4.154 1.00 0.00 C ATOM 430 OE1 GLN A 32 -1.262 5.626 -5.025 1.00 0.00 O ATOM 431 NE2 GLN A 32 -3.411 5.401 -4.414 1.00 0.00 N ATOM 0 H GLN A 32 -2.714 7.480 -0.490 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.120 6.791 -0.811 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.106 8.067 -2.711 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.513 7.585 -3.261 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.016 5.255 -2.371 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.660 5.791 -2.086 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -4.099 5.427 -3.661 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -3.706 5.187 -5.367 1.00 0.00 H new ATOM 440 N ARG A 33 -0.383 10.017 -0.746 1.00 0.00 N ATOM 441 CA ARG A 33 0.365 11.268 -0.727 1.00 0.00 C ATOM 442 C ARG A 33 1.621 11.139 0.129 1.00 0.00 C ATOM 443 O ARG A 33 2.702 11.575 -0.268 1.00 0.00 O ATOM 444 CB ARG A 33 -0.513 12.403 -0.196 1.00 0.00 C ATOM 445 CG ARG A 33 -1.698 12.727 -1.090 1.00 0.00 C ATOM 446 CD ARG A 33 -2.442 13.962 -0.605 1.00 0.00 C ATOM 447 NE ARG A 33 -1.585 15.145 -0.587 1.00 0.00 N ATOM 448 CZ ARG A 33 -2.048 16.388 -0.652 1.00 0.00 C ATOM 449 NH1 ARG A 33 -3.352 16.610 -0.738 1.00 0.00 N ATOM 450 NH2 ARG A 33 -1.205 17.413 -0.631 1.00 0.00 N ATOM 0 H ARG A 33 -1.348 10.097 -0.426 1.00 0.00 H new ATOM 0 HA ARG A 33 0.666 11.497 -1.749 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.879 12.134 0.795 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.098 13.298 -0.078 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -1.352 12.887 -2.111 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.380 11.877 -1.115 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.300 14.146 -1.252 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.831 13.781 0.397 1.00 0.00 H new ATOM 0 HE ARG A 33 -0.576 15.009 -0.521 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -4.003 15.825 -0.754 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.704 17.566 -0.788 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.201 17.246 -0.565 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.561 18.367 -0.681 1.00 0.00 H new ATOM 464 N ILE A 34 1.470 10.537 1.304 1.00 0.00 N ATOM 465 CA ILE A 34 2.593 10.350 2.215 1.00 0.00 C ATOM 466 C ILE A 34 3.821 9.830 1.475 1.00 0.00 C ATOM 467 O ILE A 34 4.951 9.984 1.940 1.00 0.00 O ATOM 468 CB ILE A 34 2.239 9.371 3.350 1.00 0.00 C ATOM 469 CG1 ILE A 34 2.199 7.936 2.821 1.00 0.00 C ATOM 470 CG2 ILE A 34 0.905 9.747 3.977 1.00 0.00 C ATOM 471 CD1 ILE A 34 2.101 6.892 3.912 1.00 0.00 C ATOM 0 H ILE A 34 0.582 10.171 1.647 1.00 0.00 H new ATOM 0 HA ILE A 34 2.817 11.326 2.644 1.00 0.00 H new ATOM 0 HB ILE A 34 3.010 9.434 4.118 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.347 7.829 2.149 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.096 7.750 2.231 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.669 9.046 4.777 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.966 10.756 4.385 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.123 9.709 3.219 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.077 5.899 3.464 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.966 6.972 4.571 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.190 7.052 4.488 1.00 0.00 H new ATOM 483 N HIS A 35 3.592 9.216 0.318 1.00 0.00 N ATOM 484 CA HIS A 35 4.680 8.675 -0.488 1.00 0.00 C ATOM 485 C HIS A 35 5.263 9.748 -1.403 1.00 0.00 C ATOM 486 O HIS A 35 5.831 9.442 -2.452 1.00 0.00 O ATOM 487 CB HIS A 35 4.187 7.491 -1.321 1.00 0.00 C ATOM 488 CG HIS A 35 3.362 6.514 -0.542 1.00 0.00 C ATOM 489 ND1 HIS A 35 3.757 5.996 0.674 1.00 0.00 N ATOM 490 CD2 HIS A 35 2.156 5.962 -0.810 1.00 0.00 C ATOM 491 CE1 HIS A 35 2.830 5.166 1.118 1.00 0.00 C ATOM 492 NE2 HIS A 35 1.847 5.128 0.236 1.00 0.00 N ATOM 0 H HIS A 35 2.663 9.081 -0.082 1.00 0.00 H new ATOM 0 HA HIS A 35 5.464 8.332 0.187 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.598 7.866 -2.158 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.047 6.972 -1.744 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.628 6.219 1.155 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.549 6.144 -1.685 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.869 4.613 2.045 1.00 0.00 H new ATOM 500 N SER A 36 5.117 11.006 -1.000 1.00 0.00 N ATOM 501 CA SER A 36 5.624 12.125 -1.786 1.00 0.00 C ATOM 502 C SER A 36 6.828 12.767 -1.103 1.00 0.00 C ATOM 503 O SER A 36 6.826 12.983 0.108 1.00 0.00 O ATOM 504 CB SER A 36 4.525 13.168 -1.996 1.00 0.00 C ATOM 505 OG SER A 36 3.578 12.726 -2.952 1.00 0.00 O ATOM 0 H SER A 36 4.652 11.276 -0.133 1.00 0.00 H new ATOM 0 HA SER A 36 5.940 11.742 -2.756 1.00 0.00 H new ATOM 0 HB2 SER A 36 4.024 13.368 -1.049 1.00 0.00 H new ATOM 0 HB3 SER A 36 4.969 14.107 -2.327 1.00 0.00 H new ATOM 0 HG SER A 36 2.918 12.147 -2.516 1.00 0.00 H new ATOM 511 N GLY A 37 7.855 13.070 -1.890 1.00 0.00 N ATOM 512 CA GLY A 37 9.052 13.685 -1.345 1.00 0.00 C ATOM 513 C GLY A 37 10.052 14.060 -2.420 1.00 0.00 C ATOM 514 O GLY A 37 10.587 15.169 -2.421 1.00 0.00 O ATOM 0 H GLY A 37 7.880 12.901 -2.896 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.775 14.577 -0.784 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.521 12.998 -0.640 1.00 0.00 H new ATOM 518 N LYS A 38 10.308 13.134 -3.337 1.00 0.00 N ATOM 519 CA LYS A 38 11.251 13.372 -4.423 1.00 0.00 C ATOM 520 C LYS A 38 10.534 13.898 -5.662 1.00 0.00 C ATOM 521 O LYS A 38 9.321 13.737 -5.805 1.00 0.00 O ATOM 522 CB LYS A 38 12.003 12.084 -4.765 1.00 0.00 C ATOM 523 CG LYS A 38 12.730 11.472 -3.580 1.00 0.00 C ATOM 524 CD LYS A 38 12.876 9.967 -3.732 1.00 0.00 C ATOM 525 CE LYS A 38 13.182 9.299 -2.400 1.00 0.00 C ATOM 526 NZ LYS A 38 12.910 7.835 -2.439 1.00 0.00 N ATOM 0 H LYS A 38 9.875 12.211 -3.350 1.00 0.00 H new ATOM 0 HA LYS A 38 11.965 14.126 -4.091 1.00 0.00 H new ATOM 0 HB2 LYS A 38 11.297 11.355 -5.163 1.00 0.00 H new ATOM 0 HB3 LYS A 38 12.724 12.293 -5.555 1.00 0.00 H new ATOM 0 HG2 LYS A 38 13.716 11.926 -3.483 1.00 0.00 H new ATOM 0 HG3 LYS A 38 12.185 11.695 -2.663 1.00 0.00 H new ATOM 0 HD2 LYS A 38 11.957 9.551 -4.146 1.00 0.00 H new ATOM 0 HD3 LYS A 38 13.674 9.748 -4.442 1.00 0.00 H new ATOM 0 HE2 LYS A 38 14.227 9.468 -2.141 1.00 0.00 H new ATOM 0 HE3 LYS A 38 12.581 9.759 -1.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 13.131 7.416 -1.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 11.907 7.674 -2.662 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 13.502 7.391 -3.170 1.00 0.00 H new ATOM 540 N LYS A 39 11.289 14.526 -6.556 1.00 0.00 N ATOM 541 CA LYS A 39 10.727 15.074 -7.785 1.00 0.00 C ATOM 542 C LYS A 39 10.863 14.081 -8.935 1.00 0.00 C ATOM 543 O LYS A 39 11.964 13.767 -9.389 1.00 0.00 O ATOM 544 CB LYS A 39 11.422 16.388 -8.147 1.00 0.00 C ATOM 545 CG LYS A 39 10.759 17.131 -9.294 1.00 0.00 C ATOM 546 CD LYS A 39 9.482 17.822 -8.847 1.00 0.00 C ATOM 547 CE LYS A 39 9.061 18.905 -9.829 1.00 0.00 C ATOM 548 NZ LYS A 39 9.815 20.171 -9.614 1.00 0.00 N ATOM 0 H LYS A 39 12.294 14.669 -6.453 1.00 0.00 H new ATOM 0 HA LYS A 39 9.667 15.266 -7.616 1.00 0.00 H new ATOM 0 HB2 LYS A 39 11.440 17.034 -7.269 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.459 16.180 -8.411 1.00 0.00 H new ATOM 0 HG2 LYS A 39 11.451 17.870 -9.698 1.00 0.00 H new ATOM 0 HG3 LYS A 39 10.533 16.432 -10.099 1.00 0.00 H new ATOM 0 HD2 LYS A 39 8.684 17.086 -8.751 1.00 0.00 H new ATOM 0 HD3 LYS A 39 9.631 18.262 -7.861 1.00 0.00 H new ATOM 0 HE2 LYS A 39 9.223 18.554 -10.848 1.00 0.00 H new ATOM 0 HE3 LYS A 39 7.993 19.096 -9.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 9.500 20.884 -10.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 9.640 20.520 -8.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 10.832 19.995 -9.740 1.00 0.00 H new ATOM 562 N PRO A 40 9.719 13.576 -9.420 1.00 0.00 N ATOM 563 CA PRO A 40 9.685 12.613 -10.525 1.00 0.00 C ATOM 564 C PRO A 40 10.085 13.242 -11.855 1.00 0.00 C ATOM 565 O PRO A 40 10.922 12.705 -12.580 1.00 0.00 O ATOM 566 CB PRO A 40 8.221 12.168 -10.563 1.00 0.00 C ATOM 567 CG PRO A 40 7.464 13.305 -9.966 1.00 0.00 C ATOM 568 CD PRO A 40 8.371 13.905 -8.928 1.00 0.00 C ATOM 0 HA PRO A 40 10.390 11.795 -10.374 1.00 0.00 H new ATOM 0 HB2 PRO A 40 7.895 11.967 -11.583 1.00 0.00 H new ATOM 0 HB3 PRO A 40 8.071 11.250 -9.994 1.00 0.00 H new ATOM 0 HG2 PRO A 40 7.200 14.040 -10.726 1.00 0.00 H new ATOM 0 HG3 PRO A 40 6.532 12.961 -9.518 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.226 14.982 -8.843 1.00 0.00 H new ATOM 0 HD3 PRO A 40 8.189 13.480 -7.941 1.00 0.00 H new ATOM 576 N SER A 41 9.482 14.384 -12.169 1.00 0.00 N ATOM 577 CA SER A 41 9.774 15.085 -13.414 1.00 0.00 C ATOM 578 C SER A 41 9.193 16.496 -13.392 1.00 0.00 C ATOM 579 O SER A 41 8.463 16.865 -12.473 1.00 0.00 O ATOM 580 CB SER A 41 9.210 14.308 -14.606 1.00 0.00 C ATOM 581 OG SER A 41 10.083 13.261 -14.990 1.00 0.00 O ATOM 0 H SER A 41 8.789 14.843 -11.579 1.00 0.00 H new ATOM 0 HA SER A 41 10.857 15.158 -13.516 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.235 13.896 -14.347 1.00 0.00 H new ATOM 0 HB3 SER A 41 9.057 14.985 -15.446 1.00 0.00 H new ATOM 0 HG SER A 41 10.735 13.100 -14.276 1.00 0.00 H new ATOM 587 N GLY A 42 9.524 17.282 -14.413 1.00 0.00 N ATOM 588 CA GLY A 42 9.028 18.643 -14.492 1.00 0.00 C ATOM 589 C GLY A 42 9.837 19.501 -15.445 1.00 0.00 C ATOM 590 O GLY A 42 10.863 19.076 -15.977 1.00 0.00 O ATOM 0 H GLY A 42 10.127 17.000 -15.186 1.00 0.00 H new ATOM 0 HA2 GLY A 42 7.987 18.629 -14.815 1.00 0.00 H new ATOM 0 HA3 GLY A 42 9.047 19.092 -13.499 1.00 0.00 H new ATOM 594 N PRO A 43 9.373 20.738 -15.673 1.00 0.00 N ATOM 595 CA PRO A 43 10.045 21.683 -16.570 1.00 0.00 C ATOM 596 C PRO A 43 11.370 22.179 -16.001 1.00 0.00 C ATOM 597 O PRO A 43 12.037 23.022 -16.601 1.00 0.00 O ATOM 598 CB PRO A 43 9.046 22.837 -16.683 1.00 0.00 C ATOM 599 CG PRO A 43 8.245 22.769 -15.429 1.00 0.00 C ATOM 600 CD PRO A 43 8.156 21.310 -15.073 1.00 0.00 C ATOM 0 HA PRO A 43 10.299 21.227 -17.527 1.00 0.00 H new ATOM 0 HB2 PRO A 43 9.557 23.795 -16.775 1.00 0.00 H new ATOM 0 HB3 PRO A 43 8.413 22.728 -17.564 1.00 0.00 H new ATOM 0 HG2 PRO A 43 8.722 23.337 -14.630 1.00 0.00 H new ATOM 0 HG3 PRO A 43 7.253 23.196 -15.576 1.00 0.00 H new ATOM 0 HD2 PRO A 43 8.132 21.160 -13.994 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.254 20.852 -15.479 1.00 0.00 H new ATOM 608 N SER A 44 11.746 21.651 -14.841 1.00 0.00 N ATOM 609 CA SER A 44 12.990 22.043 -14.189 1.00 0.00 C ATOM 610 C SER A 44 14.064 22.371 -15.222 1.00 0.00 C ATOM 611 O SER A 44 14.137 21.744 -16.279 1.00 0.00 O ATOM 612 CB SER A 44 13.480 20.927 -13.265 1.00 0.00 C ATOM 613 OG SER A 44 13.995 19.836 -14.009 1.00 0.00 O ATOM 0 H SER A 44 11.207 20.950 -14.333 1.00 0.00 H new ATOM 0 HA SER A 44 12.795 22.937 -13.596 1.00 0.00 H new ATOM 0 HB2 SER A 44 14.252 21.314 -12.600 1.00 0.00 H new ATOM 0 HB3 SER A 44 12.659 20.586 -12.635 1.00 0.00 H new ATOM 0 HG SER A 44 14.303 19.137 -13.395 1.00 0.00 H new ATOM 619 N SER A 45 14.896 23.359 -14.908 1.00 0.00 N ATOM 620 CA SER A 45 15.964 23.775 -15.810 1.00 0.00 C ATOM 621 C SER A 45 16.962 22.642 -16.029 1.00 0.00 C ATOM 622 O SER A 45 17.591 22.163 -15.087 1.00 0.00 O ATOM 623 CB SER A 45 16.684 25.003 -15.249 1.00 0.00 C ATOM 624 OG SER A 45 17.359 24.691 -14.043 1.00 0.00 O ATOM 0 H SER A 45 14.851 23.886 -14.036 1.00 0.00 H new ATOM 0 HA SER A 45 15.516 24.032 -16.770 1.00 0.00 H new ATOM 0 HB2 SER A 45 17.398 25.377 -15.983 1.00 0.00 H new ATOM 0 HB3 SER A 45 15.963 25.801 -15.070 1.00 0.00 H new ATOM 0 HG SER A 45 17.585 23.737 -14.032 1.00 0.00 H new ATOM 630 N GLY A 46 17.100 22.217 -17.281 1.00 0.00 N ATOM 631 CA GLY A 46 18.022 21.144 -17.603 1.00 0.00 C ATOM 632 C GLY A 46 17.914 19.978 -16.640 1.00 0.00 C ATOM 633 O GLY A 46 18.625 19.963 -15.636 1.00 0.00 O ATOM 0 H GLY A 46 16.590 22.597 -18.078 1.00 0.00 H new ATOM 0 HA2 GLY A 46 17.827 20.793 -18.616 1.00 0.00 H new ATOM 0 HA3 GLY A 46 19.042 21.529 -17.590 1.00 0.00 H new TER 637 GLY A 46 HETATM 638 ZN ZN A 201 0.586 3.642 0.692 1.00 0.00 ZN