USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 326 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -130:sc= 0.102 (180deg=0) USER MOD Single : A 2 SER OG : rot -4:sc= 1.01 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -127:sc= 0 (180deg=-0.527) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -153:sc= -0.216 (180deg=-0.961) USER MOD Single : A 22 TYR OH : rot -8:sc= -0.829 USER MOD Single : A 23 LYS NZ :NH3+ 158:sc= -0.0258 (180deg=-0.628) USER MOD Single : A 32 GLN : amide:sc= -0.251 X(o=-0.25,f=-0.0025) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 156:sc= -0.0452 (180deg=-0.363) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= -0.0205 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 14.513 -13.544 -3.419 1.00 0.00 N ATOM 2 CA GLY A 1 13.108 -13.894 -3.324 1.00 0.00 C ATOM 3 C GLY A 1 12.360 -13.025 -2.333 1.00 0.00 C ATOM 4 O GLY A 1 12.917 -12.072 -1.788 1.00 0.00 O ATOM 0 H1 GLY A 1 14.774 -13.426 -4.419 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.684 -12.654 -2.909 1.00 0.00 H new ATOM 0 H3 GLY A 1 15.089 -14.301 -2.998 1.00 0.00 H new ATOM 0 HA2 GLY A 1 12.646 -13.799 -4.307 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.016 -14.939 -3.028 1.00 0.00 H new ATOM 8 N SER A 2 11.093 -13.352 -2.099 1.00 0.00 N ATOM 9 CA SER A 2 10.265 -12.591 -1.172 1.00 0.00 C ATOM 10 C SER A 2 9.043 -13.399 -0.745 1.00 0.00 C ATOM 11 O SER A 2 8.716 -14.418 -1.352 1.00 0.00 O ATOM 12 CB SER A 2 9.822 -11.274 -1.813 1.00 0.00 C ATOM 13 OG SER A 2 10.918 -10.391 -1.972 1.00 0.00 O ATOM 0 H SER A 2 10.618 -14.140 -2.539 1.00 0.00 H new ATOM 0 HA SER A 2 10.862 -12.373 -0.286 1.00 0.00 H new ATOM 0 HB2 SER A 2 9.367 -11.473 -2.783 1.00 0.00 H new ATOM 0 HB3 SER A 2 9.058 -10.803 -1.194 1.00 0.00 H new ATOM 0 HG SER A 2 11.719 -10.789 -1.572 1.00 0.00 H new ATOM 19 N SER A 3 8.371 -12.935 0.304 1.00 0.00 N ATOM 20 CA SER A 3 7.187 -13.615 0.815 1.00 0.00 C ATOM 21 C SER A 3 5.998 -13.412 -0.119 1.00 0.00 C ATOM 22 O SER A 3 5.934 -12.429 -0.856 1.00 0.00 O ATOM 23 CB SER A 3 6.843 -13.103 2.215 1.00 0.00 C ATOM 24 OG SER A 3 7.958 -13.208 3.084 1.00 0.00 O ATOM 0 H SER A 3 8.627 -12.091 0.816 1.00 0.00 H new ATOM 0 HA SER A 3 7.406 -14.681 0.869 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.520 -12.064 2.156 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.007 -13.674 2.620 1.00 0.00 H new ATOM 0 HG SER A 3 7.713 -12.873 3.972 1.00 0.00 H new ATOM 30 N GLY A 4 5.056 -14.350 -0.081 1.00 0.00 N ATOM 31 CA GLY A 4 3.882 -14.256 -0.928 1.00 0.00 C ATOM 32 C GLY A 4 2.596 -14.511 -0.167 1.00 0.00 C ATOM 33 O GLY A 4 2.608 -14.650 1.056 1.00 0.00 O ATOM 0 H GLY A 4 5.085 -15.173 0.521 1.00 0.00 H new ATOM 0 HA2 GLY A 4 3.843 -13.265 -1.380 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.967 -14.975 -1.743 1.00 0.00 H new ATOM 37 N SER A 5 1.483 -14.572 -0.891 1.00 0.00 N ATOM 38 CA SER A 5 0.182 -14.806 -0.276 1.00 0.00 C ATOM 39 C SER A 5 0.116 -16.199 0.342 1.00 0.00 C ATOM 40 O SER A 5 0.167 -17.206 -0.364 1.00 0.00 O ATOM 41 CB SER A 5 -0.933 -14.641 -1.310 1.00 0.00 C ATOM 42 OG SER A 5 -1.297 -13.279 -1.455 1.00 0.00 O ATOM 0 H SER A 5 1.456 -14.463 -1.905 1.00 0.00 H new ATOM 0 HA SER A 5 0.045 -14.069 0.515 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.604 -15.037 -2.271 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.803 -15.223 -1.007 1.00 0.00 H new ATOM 0 HG SER A 5 -2.010 -13.200 -2.123 1.00 0.00 H new ATOM 48 N SER A 6 0.004 -16.249 1.665 1.00 0.00 N ATOM 49 CA SER A 6 -0.065 -17.518 2.380 1.00 0.00 C ATOM 50 C SER A 6 -1.509 -17.998 2.497 1.00 0.00 C ATOM 51 O SER A 6 -1.836 -19.117 2.106 1.00 0.00 O ATOM 52 CB SER A 6 0.552 -17.377 3.773 1.00 0.00 C ATOM 53 OG SER A 6 0.522 -18.610 4.471 1.00 0.00 O ATOM 0 H SER A 6 -0.041 -15.425 2.264 1.00 0.00 H new ATOM 0 HA SER A 6 0.501 -18.257 1.813 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.582 -17.030 3.685 1.00 0.00 H new ATOM 0 HB3 SER A 6 0.009 -16.621 4.340 1.00 0.00 H new ATOM 0 HG SER A 6 0.923 -18.494 5.358 1.00 0.00 H new ATOM 59 N GLY A 7 -2.369 -17.141 3.039 1.00 0.00 N ATOM 60 CA GLY A 7 -3.767 -17.494 3.199 1.00 0.00 C ATOM 61 C GLY A 7 -4.595 -17.150 1.977 1.00 0.00 C ATOM 62 O GLY A 7 -4.804 -17.991 1.103 1.00 0.00 O ATOM 0 H GLY A 7 -2.122 -16.208 3.370 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.848 -18.562 3.400 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -4.173 -16.974 4.067 1.00 0.00 H new ATOM 66 N SER A 8 -5.070 -15.910 1.916 1.00 0.00 N ATOM 67 CA SER A 8 -5.885 -15.458 0.795 1.00 0.00 C ATOM 68 C SER A 8 -5.881 -13.935 0.700 1.00 0.00 C ATOM 69 O SER A 8 -5.963 -13.238 1.711 1.00 0.00 O ATOM 70 CB SER A 8 -7.320 -15.967 0.942 1.00 0.00 C ATOM 71 OG SER A 8 -8.153 -15.447 -0.080 1.00 0.00 O ATOM 0 H SER A 8 -4.904 -15.201 2.630 1.00 0.00 H new ATOM 0 HA SER A 8 -5.455 -15.863 -0.121 1.00 0.00 H new ATOM 0 HB2 SER A 8 -7.329 -17.056 0.903 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.713 -15.680 1.917 1.00 0.00 H new ATOM 0 HG SER A 8 -9.064 -15.789 0.035 1.00 0.00 H new ATOM 77 N GLY A 9 -5.786 -13.425 -0.525 1.00 0.00 N ATOM 78 CA GLY A 9 -5.774 -11.988 -0.731 1.00 0.00 C ATOM 79 C GLY A 9 -5.772 -11.613 -2.199 1.00 0.00 C ATOM 80 O GLY A 9 -4.881 -12.014 -2.947 1.00 0.00 O ATOM 0 H GLY A 9 -5.717 -13.981 -1.377 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.646 -11.548 -0.248 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.894 -11.562 -0.249 1.00 0.00 H new ATOM 84 N GLU A 10 -6.774 -10.844 -2.613 1.00 0.00 N ATOM 85 CA GLU A 10 -6.885 -10.418 -4.003 1.00 0.00 C ATOM 86 C GLU A 10 -7.676 -9.117 -4.112 1.00 0.00 C ATOM 87 O GLU A 10 -8.504 -8.806 -3.255 1.00 0.00 O ATOM 88 CB GLU A 10 -7.557 -11.507 -4.842 1.00 0.00 C ATOM 89 CG GLU A 10 -9.011 -11.750 -4.473 1.00 0.00 C ATOM 90 CD GLU A 10 -9.530 -13.078 -4.989 1.00 0.00 C ATOM 91 OE1 GLU A 10 -8.708 -13.992 -5.209 1.00 0.00 O ATOM 92 OE2 GLU A 10 -10.759 -13.203 -5.172 1.00 0.00 O ATOM 0 H GLU A 10 -7.520 -10.504 -2.006 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.879 -10.245 -4.384 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.500 -11.230 -5.895 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.001 -12.438 -4.726 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.117 -11.720 -3.389 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.624 -10.944 -4.876 1.00 0.00 H new ATOM 99 N LYS A 11 -7.415 -8.360 -5.172 1.00 0.00 N ATOM 100 CA LYS A 11 -8.102 -7.093 -5.395 1.00 0.00 C ATOM 101 C LYS A 11 -8.109 -6.732 -6.877 1.00 0.00 C ATOM 102 O LYS A 11 -7.250 -7.158 -7.649 1.00 0.00 O ATOM 103 CB LYS A 11 -7.430 -5.977 -4.591 1.00 0.00 C ATOM 104 CG LYS A 11 -7.600 -6.123 -3.089 1.00 0.00 C ATOM 105 CD LYS A 11 -7.629 -4.771 -2.397 1.00 0.00 C ATOM 106 CE LYS A 11 -7.558 -4.917 -0.885 1.00 0.00 C ATOM 107 NZ LYS A 11 -8.911 -5.031 -0.274 1.00 0.00 N ATOM 0 H LYS A 11 -6.733 -8.602 -5.891 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.134 -7.203 -5.061 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.366 -5.960 -4.828 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.842 -5.017 -4.903 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.524 -6.661 -2.877 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.783 -6.722 -2.686 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.792 -4.165 -2.745 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -8.541 -4.241 -2.670 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.970 -5.800 -0.633 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.040 -4.057 -0.461 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.012 -4.322 0.480 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.636 -4.868 -1.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.032 -5.983 0.128 1.00 0.00 H new ATOM 121 N PRO A 12 -9.101 -5.927 -7.286 1.00 0.00 N ATOM 122 CA PRO A 12 -9.243 -5.490 -8.678 1.00 0.00 C ATOM 123 C PRO A 12 -8.148 -4.514 -9.094 1.00 0.00 C ATOM 124 O PRO A 12 -7.509 -4.688 -10.132 1.00 0.00 O ATOM 125 CB PRO A 12 -10.609 -4.800 -8.696 1.00 0.00 C ATOM 126 CG PRO A 12 -10.825 -4.351 -7.292 1.00 0.00 C ATOM 127 CD PRO A 12 -10.160 -5.381 -6.421 1.00 0.00 C ATOM 0 HA PRO A 12 -9.162 -6.323 -9.377 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.618 -3.957 -9.387 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.394 -5.484 -9.018 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.394 -3.364 -7.127 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.889 -4.276 -7.065 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.749 -4.936 -5.515 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.861 -6.154 -6.107 1.00 0.00 H new ATOM 135 N TYR A 13 -7.935 -3.488 -8.277 1.00 0.00 N ATOM 136 CA TYR A 13 -6.917 -2.483 -8.561 1.00 0.00 C ATOM 137 C TYR A 13 -5.586 -2.858 -7.916 1.00 0.00 C ATOM 138 O TYR A 13 -5.538 -3.269 -6.757 1.00 0.00 O ATOM 139 CB TYR A 13 -7.371 -1.111 -8.059 1.00 0.00 C ATOM 140 CG TYR A 13 -8.795 -0.769 -8.437 1.00 0.00 C ATOM 141 CD1 TYR A 13 -9.094 -0.236 -9.685 1.00 0.00 C ATOM 142 CD2 TYR A 13 -9.840 -0.978 -7.546 1.00 0.00 C ATOM 143 CE1 TYR A 13 -10.393 0.079 -10.034 1.00 0.00 C ATOM 144 CE2 TYR A 13 -11.142 -0.668 -7.888 1.00 0.00 C ATOM 145 CZ TYR A 13 -11.414 -0.139 -9.132 1.00 0.00 C ATOM 146 OH TYR A 13 -12.709 0.173 -9.476 1.00 0.00 O ATOM 0 H TYR A 13 -8.454 -3.330 -7.413 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.777 -2.440 -9.641 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.275 -1.080 -6.974 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.704 -0.348 -8.460 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.297 -0.065 -10.394 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.631 -1.390 -6.570 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.608 0.494 -11.008 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.943 -0.839 -7.184 1.00 0.00 H new ATOM 0 HH TYR A 13 -13.307 -0.042 -8.730 1.00 0.00 H new ATOM 156 N LYS A 14 -4.507 -2.713 -8.677 1.00 0.00 N ATOM 157 CA LYS A 14 -3.173 -3.033 -8.182 1.00 0.00 C ATOM 158 C LYS A 14 -2.157 -1.993 -8.643 1.00 0.00 C ATOM 159 O LYS A 14 -2.264 -1.451 -9.744 1.00 0.00 O ATOM 160 CB LYS A 14 -2.749 -4.423 -8.662 1.00 0.00 C ATOM 161 CG LYS A 14 -3.616 -5.545 -8.118 1.00 0.00 C ATOM 162 CD LYS A 14 -3.637 -6.740 -9.057 1.00 0.00 C ATOM 163 CE LYS A 14 -4.697 -7.751 -8.650 1.00 0.00 C ATOM 164 NZ LYS A 14 -4.334 -9.134 -9.066 1.00 0.00 N ATOM 0 H LYS A 14 -4.530 -2.376 -9.639 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.205 -3.025 -7.093 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.780 -4.447 -9.751 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.714 -4.600 -8.368 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.242 -5.855 -7.142 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.632 -5.181 -7.969 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.828 -6.401 -10.075 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.658 -7.219 -9.060 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.831 -7.721 -7.569 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.652 -7.476 -9.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -5.082 -9.793 -8.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.230 -9.170 -10.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.436 -9.407 -8.619 1.00 0.00 H new ATOM 178 N CYS A 15 -1.171 -1.720 -7.796 1.00 0.00 N ATOM 179 CA CYS A 15 -0.135 -0.745 -8.116 1.00 0.00 C ATOM 180 C CYS A 15 0.815 -1.291 -9.178 1.00 0.00 C ATOM 181 O CYS A 15 1.002 -2.502 -9.297 1.00 0.00 O ATOM 182 CB CYS A 15 0.651 -0.372 -6.857 1.00 0.00 C ATOM 183 SG CYS A 15 1.685 1.116 -7.039 1.00 0.00 S ATOM 0 H CYS A 15 -1.067 -2.160 -6.882 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.620 0.148 -8.511 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.050 -0.216 -6.037 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.287 -1.211 -6.577 1.00 0.00 H new ATOM 188 N VAL A 16 1.413 -0.388 -9.949 1.00 0.00 N ATOM 189 CA VAL A 16 2.345 -0.777 -11.001 1.00 0.00 C ATOM 190 C VAL A 16 3.787 -0.525 -10.578 1.00 0.00 C ATOM 191 O VAL A 16 4.725 -0.928 -11.266 1.00 0.00 O ATOM 192 CB VAL A 16 2.064 -0.015 -12.310 1.00 0.00 C ATOM 193 CG1 VAL A 16 2.424 1.455 -12.159 1.00 0.00 C ATOM 194 CG2 VAL A 16 2.827 -0.644 -13.466 1.00 0.00 C ATOM 0 H VAL A 16 1.269 0.618 -9.865 1.00 0.00 H new ATOM 0 HA VAL A 16 2.201 -1.844 -11.173 1.00 0.00 H new ATOM 0 HB VAL A 16 0.998 -0.083 -12.529 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.219 1.978 -13.093 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.829 1.895 -11.359 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.483 1.547 -11.916 1.00 0.00 H new ATOM 0 HG21 VAL A 16 2.617 -0.093 -14.383 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.896 -0.609 -13.258 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.515 -1.681 -13.586 1.00 0.00 H new ATOM 204 N GLU A 17 3.957 0.144 -9.442 1.00 0.00 N ATOM 205 CA GLU A 17 5.287 0.449 -8.928 1.00 0.00 C ATOM 206 C GLU A 17 5.793 -0.673 -8.026 1.00 0.00 C ATOM 207 O GLU A 17 6.962 -1.054 -8.086 1.00 0.00 O ATOM 208 CB GLU A 17 5.268 1.770 -8.155 1.00 0.00 C ATOM 209 CG GLU A 17 5.113 2.993 -9.043 1.00 0.00 C ATOM 210 CD GLU A 17 6.323 3.230 -9.925 1.00 0.00 C ATOM 211 OE1 GLU A 17 7.423 3.450 -9.377 1.00 0.00 O ATOM 212 OE2 GLU A 17 6.169 3.197 -11.164 1.00 0.00 O ATOM 0 H GLU A 17 3.191 0.485 -8.861 1.00 0.00 H new ATOM 0 HA GLU A 17 5.964 0.542 -9.777 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.450 1.748 -7.435 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.192 1.861 -7.584 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.229 2.873 -9.670 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.945 3.871 -8.420 1.00 0.00 H new ATOM 219 N CYS A 18 4.904 -1.199 -7.190 1.00 0.00 N ATOM 220 CA CYS A 18 5.258 -2.277 -6.275 1.00 0.00 C ATOM 221 C CYS A 18 4.368 -3.495 -6.498 1.00 0.00 C ATOM 222 O CYS A 18 4.817 -4.635 -6.384 1.00 0.00 O ATOM 223 CB CYS A 18 5.138 -1.803 -4.825 1.00 0.00 C ATOM 224 SG CYS A 18 3.519 -1.076 -4.412 1.00 0.00 S ATOM 0 H CYS A 18 3.932 -0.896 -7.128 1.00 0.00 H new ATOM 0 HA CYS A 18 6.291 -2.563 -6.473 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.325 -2.647 -4.161 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.916 -1.065 -4.630 1.00 0.00 H new ATOM 229 N GLY A 19 3.102 -3.246 -6.819 1.00 0.00 N ATOM 230 CA GLY A 19 2.168 -4.331 -7.054 1.00 0.00 C ATOM 231 C GLY A 19 1.137 -4.459 -5.950 1.00 0.00 C ATOM 232 O GLY A 19 0.394 -5.439 -5.894 1.00 0.00 O ATOM 0 H GLY A 19 2.707 -2.311 -6.920 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.660 -4.169 -8.004 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.719 -5.267 -7.143 1.00 0.00 H new ATOM 236 N LYS A 20 1.092 -3.467 -5.068 1.00 0.00 N ATOM 237 CA LYS A 20 0.145 -3.471 -3.959 1.00 0.00 C ATOM 238 C LYS A 20 -1.286 -3.622 -4.465 1.00 0.00 C ATOM 239 O LYS A 20 -1.563 -3.409 -5.645 1.00 0.00 O ATOM 240 CB LYS A 20 0.276 -2.182 -3.144 1.00 0.00 C ATOM 241 CG LYS A 20 -0.016 -2.365 -1.665 1.00 0.00 C ATOM 242 CD LYS A 20 1.250 -2.666 -0.880 1.00 0.00 C ATOM 243 CE LYS A 20 1.507 -4.162 -0.789 1.00 0.00 C ATOM 244 NZ LYS A 20 0.391 -4.876 -0.109 1.00 0.00 N ATOM 0 H LYS A 20 1.701 -2.649 -5.099 1.00 0.00 H new ATOM 0 HA LYS A 20 0.377 -4.323 -3.320 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.286 -1.790 -3.260 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.405 -1.434 -3.550 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.484 -1.463 -1.271 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.730 -3.178 -1.532 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.100 -2.178 -1.357 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.165 -2.249 0.123 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.641 -4.569 -1.791 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.435 -4.339 -0.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.754 -5.742 0.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.024 -4.259 0.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.337 -5.127 -0.808 1.00 0.00 H new ATOM 258 N GLY A 21 -2.192 -3.989 -3.565 1.00 0.00 N ATOM 259 CA GLY A 21 -3.584 -4.161 -3.940 1.00 0.00 C ATOM 260 C GLY A 21 -4.517 -3.300 -3.112 1.00 0.00 C ATOM 261 O GLY A 21 -4.363 -3.197 -1.895 1.00 0.00 O ATOM 0 H GLY A 21 -1.988 -4.171 -2.582 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.706 -3.914 -4.995 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.862 -5.209 -3.824 1.00 0.00 H new ATOM 265 N TYR A 22 -5.488 -2.679 -3.773 1.00 0.00 N ATOM 266 CA TYR A 22 -6.448 -1.819 -3.091 1.00 0.00 C ATOM 267 C TYR A 22 -7.876 -2.164 -3.501 1.00 0.00 C ATOM 268 O TYR A 22 -8.133 -2.541 -4.644 1.00 0.00 O ATOM 269 CB TYR A 22 -6.158 -0.349 -3.400 1.00 0.00 C ATOM 270 CG TYR A 22 -4.927 0.185 -2.704 1.00 0.00 C ATOM 271 CD1 TYR A 22 -3.655 -0.086 -3.193 1.00 0.00 C ATOM 272 CD2 TYR A 22 -5.036 0.961 -1.556 1.00 0.00 C ATOM 273 CE1 TYR A 22 -2.528 0.399 -2.559 1.00 0.00 C ATOM 274 CE2 TYR A 22 -3.914 1.452 -0.917 1.00 0.00 C ATOM 275 CZ TYR A 22 -2.662 1.168 -1.421 1.00 0.00 C ATOM 276 OH TYR A 22 -1.542 1.655 -0.788 1.00 0.00 O ATOM 0 H TYR A 22 -5.631 -2.755 -4.780 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.347 -1.985 -2.018 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.037 -0.230 -4.477 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.019 0.252 -3.108 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.546 -0.686 -4.084 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -6.014 1.184 -1.157 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.547 0.178 -2.952 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -4.017 2.055 -0.027 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.741 1.262 -1.193 1.00 0.00 H new ATOM 286 N LYS A 23 -8.803 -2.033 -2.558 1.00 0.00 N ATOM 287 CA LYS A 23 -10.207 -2.328 -2.818 1.00 0.00 C ATOM 288 C LYS A 23 -10.786 -1.358 -3.843 1.00 0.00 C ATOM 289 O LYS A 23 -11.538 -1.756 -4.733 1.00 0.00 O ATOM 290 CB LYS A 23 -11.014 -2.257 -1.520 1.00 0.00 C ATOM 291 CG LYS A 23 -12.215 -3.187 -1.499 1.00 0.00 C ATOM 292 CD LYS A 23 -13.442 -2.526 -2.105 1.00 0.00 C ATOM 293 CE LYS A 23 -14.260 -1.795 -1.051 1.00 0.00 C ATOM 294 NZ LYS A 23 -13.837 -0.375 -0.908 1.00 0.00 N ATOM 0 H LYS A 23 -8.607 -1.724 -1.606 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.271 -3.338 -3.223 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.361 -2.501 -0.682 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.355 -1.233 -1.370 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -11.981 -4.098 -2.051 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.430 -3.483 -0.472 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -13.133 -1.823 -2.879 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -14.062 -3.281 -2.589 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -15.316 -1.834 -1.319 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -14.155 -2.304 -0.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -14.612 0.177 -0.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -13.001 -0.322 -0.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -13.603 0.013 -1.844 1.00 0.00 H new ATOM 308 N ARG A 24 -10.430 -0.085 -3.712 1.00 0.00 N ATOM 309 CA ARG A 24 -10.915 0.942 -4.627 1.00 0.00 C ATOM 310 C ARG A 24 -9.751 1.660 -5.304 1.00 0.00 C ATOM 311 O ARG A 24 -8.719 1.913 -4.683 1.00 0.00 O ATOM 312 CB ARG A 24 -11.786 1.953 -3.879 1.00 0.00 C ATOM 313 CG ARG A 24 -12.096 3.204 -4.684 1.00 0.00 C ATOM 314 CD ARG A 24 -12.745 4.275 -3.822 1.00 0.00 C ATOM 315 NE ARG A 24 -14.075 3.880 -3.366 1.00 0.00 N ATOM 316 CZ ARG A 24 -15.157 3.916 -4.136 1.00 0.00 C ATOM 317 NH1 ARG A 24 -15.066 4.327 -5.394 1.00 0.00 N ATOM 318 NH2 ARG A 24 -16.332 3.541 -3.649 1.00 0.00 N ATOM 0 H ARG A 24 -9.808 0.261 -2.982 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.515 0.454 -5.395 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.722 1.473 -3.595 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.283 2.241 -2.956 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.176 3.594 -5.120 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -12.759 2.951 -5.511 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -12.111 4.478 -2.959 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.817 5.203 -4.390 1.00 0.00 H new ATOM 0 HE ARG A 24 -14.179 3.559 -2.403 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.164 4.616 -5.772 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -15.898 4.354 -5.983 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -16.406 3.224 -2.682 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -17.162 3.569 -4.241 1.00 0.00 H new ATOM 332 N ARG A 25 -9.925 1.985 -6.581 1.00 0.00 N ATOM 333 CA ARG A 25 -8.889 2.672 -7.343 1.00 0.00 C ATOM 334 C ARG A 25 -8.440 3.943 -6.627 1.00 0.00 C ATOM 335 O ARG A 25 -7.270 4.087 -6.269 1.00 0.00 O ATOM 336 CB ARG A 25 -9.399 3.016 -8.743 1.00 0.00 C ATOM 337 CG ARG A 25 -8.298 3.111 -9.787 1.00 0.00 C ATOM 338 CD ARG A 25 -8.853 2.980 -11.196 1.00 0.00 C ATOM 339 NE ARG A 25 -9.276 4.267 -11.740 1.00 0.00 N ATOM 340 CZ ARG A 25 -10.107 4.393 -12.769 1.00 0.00 C ATOM 341 NH1 ARG A 25 -10.602 3.315 -13.361 1.00 0.00 N ATOM 342 NH2 ARG A 25 -10.446 5.599 -13.206 1.00 0.00 N ATOM 0 H ARG A 25 -10.774 1.784 -7.110 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.033 2.003 -7.430 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.119 2.259 -9.054 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.933 3.966 -8.703 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.781 4.065 -9.686 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.560 2.328 -9.611 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.094 2.544 -11.845 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.700 2.293 -11.190 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.914 5.116 -11.306 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.345 2.386 -13.027 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -11.240 3.414 -14.151 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.069 6.431 -12.752 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -11.084 5.694 -13.996 1.00 0.00 H new ATOM 356 N LEU A 26 -9.377 4.862 -6.421 1.00 0.00 N ATOM 357 CA LEU A 26 -9.079 6.121 -5.748 1.00 0.00 C ATOM 358 C LEU A 26 -8.018 5.925 -4.670 1.00 0.00 C ATOM 359 O LEU A 26 -7.049 6.680 -4.593 1.00 0.00 O ATOM 360 CB LEU A 26 -10.350 6.705 -5.129 1.00 0.00 C ATOM 361 CG LEU A 26 -10.322 8.204 -4.827 1.00 0.00 C ATOM 362 CD1 LEU A 26 -9.242 8.523 -3.805 1.00 0.00 C ATOM 363 CD2 LEU A 26 -10.103 9.001 -6.104 1.00 0.00 C ATOM 0 H LEU A 26 -10.350 4.759 -6.710 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.691 6.818 -6.491 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -11.183 6.506 -5.803 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -10.556 6.172 -4.201 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.286 8.488 -4.406 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.237 9.594 -3.603 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -9.443 7.980 -2.881 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.270 8.224 -4.197 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -10.086 10.065 -5.870 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -9.153 8.713 -6.554 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -10.913 8.796 -6.804 1.00 0.00 H new ATOM 375 N ASP A 27 -8.208 4.905 -3.840 1.00 0.00 N ATOM 376 CA ASP A 27 -7.265 4.606 -2.768 1.00 0.00 C ATOM 377 C ASP A 27 -5.860 4.395 -3.323 1.00 0.00 C ATOM 378 O ASP A 27 -4.918 5.088 -2.936 1.00 0.00 O ATOM 379 CB ASP A 27 -7.714 3.364 -1.997 1.00 0.00 C ATOM 380 CG ASP A 27 -7.202 3.352 -0.570 1.00 0.00 C ATOM 381 OD1 ASP A 27 -6.124 3.930 -0.322 1.00 0.00 O ATOM 382 OD2 ASP A 27 -7.880 2.764 0.299 1.00 0.00 O ATOM 0 H ASP A 27 -9.006 4.272 -3.889 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.243 5.458 -2.088 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -8.803 3.319 -1.990 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -7.361 2.472 -2.514 1.00 0.00 H new ATOM 387 N LEU A 28 -5.726 3.433 -4.229 1.00 0.00 N ATOM 388 CA LEU A 28 -4.435 3.129 -4.837 1.00 0.00 C ATOM 389 C LEU A 28 -3.849 4.363 -5.517 1.00 0.00 C ATOM 390 O LEU A 28 -2.676 4.687 -5.333 1.00 0.00 O ATOM 391 CB LEU A 28 -4.581 1.994 -5.852 1.00 0.00 C ATOM 392 CG LEU A 28 -3.427 1.825 -6.841 1.00 0.00 C ATOM 393 CD1 LEU A 28 -2.385 0.867 -6.286 1.00 0.00 C ATOM 394 CD2 LEU A 28 -3.945 1.334 -8.185 1.00 0.00 C ATOM 0 H LEU A 28 -6.495 2.850 -4.559 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.754 2.815 -4.046 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.705 1.059 -5.306 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.498 2.156 -6.419 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.955 2.796 -6.989 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.571 0.759 -7.003 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.992 1.260 -5.348 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.843 -0.106 -6.108 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.110 1.219 -8.877 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.443 0.373 -8.054 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.654 2.058 -8.588 1.00 0.00 H new ATOM 406 N ASP A 29 -4.675 5.047 -6.302 1.00 0.00 N ATOM 407 CA ASP A 29 -4.240 6.247 -7.007 1.00 0.00 C ATOM 408 C ASP A 29 -3.521 7.203 -6.060 1.00 0.00 C ATOM 409 O ASP A 29 -2.626 7.943 -6.470 1.00 0.00 O ATOM 410 CB ASP A 29 -5.438 6.949 -7.649 1.00 0.00 C ATOM 411 CG ASP A 29 -5.022 8.098 -8.546 1.00 0.00 C ATOM 412 OD1 ASP A 29 -4.729 9.190 -8.015 1.00 0.00 O ATOM 413 OD2 ASP A 29 -4.990 7.905 -9.780 1.00 0.00 O ATOM 0 H ASP A 29 -5.649 4.791 -6.466 1.00 0.00 H new ATOM 0 HA ASP A 29 -3.543 5.947 -7.789 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.010 6.226 -8.231 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -6.098 7.323 -6.867 1.00 0.00 H new ATOM 418 N PHE A 30 -3.920 7.184 -4.793 1.00 0.00 N ATOM 419 CA PHE A 30 -3.316 8.051 -3.788 1.00 0.00 C ATOM 420 C PHE A 30 -2.050 7.420 -3.216 1.00 0.00 C ATOM 421 O PHE A 30 -1.189 8.112 -2.671 1.00 0.00 O ATOM 422 CB PHE A 30 -4.312 8.334 -2.662 1.00 0.00 C ATOM 423 CG PHE A 30 -4.127 9.679 -2.021 1.00 0.00 C ATOM 424 CD1 PHE A 30 -3.018 9.938 -1.231 1.00 0.00 C ATOM 425 CD2 PHE A 30 -5.061 10.685 -2.208 1.00 0.00 C ATOM 426 CE1 PHE A 30 -2.844 11.175 -0.640 1.00 0.00 C ATOM 427 CE2 PHE A 30 -4.892 11.924 -1.620 1.00 0.00 C ATOM 428 CZ PHE A 30 -3.783 12.169 -0.834 1.00 0.00 C ATOM 0 H PHE A 30 -4.659 6.578 -4.437 1.00 0.00 H new ATOM 0 HA PHE A 30 -3.047 8.991 -4.270 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.325 8.266 -3.058 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.215 7.561 -1.900 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.281 9.164 -1.075 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.931 10.499 -2.820 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.975 11.364 -0.027 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.627 12.700 -1.775 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.650 13.136 -0.372 1.00 0.00 H new ATOM 438 N HIS A 31 -1.944 6.101 -3.343 1.00 0.00 N ATOM 439 CA HIS A 31 -0.783 5.375 -2.839 1.00 0.00 C ATOM 440 C HIS A 31 0.450 5.663 -3.691 1.00 0.00 C ATOM 441 O HIS A 31 1.539 5.887 -3.165 1.00 0.00 O ATOM 442 CB HIS A 31 -1.064 3.873 -2.818 1.00 0.00 C ATOM 443 CG HIS A 31 0.167 3.031 -2.954 1.00 0.00 C ATOM 444 ND1 HIS A 31 1.038 2.797 -1.910 1.00 0.00 N ATOM 445 CD2 HIS A 31 0.671 2.365 -4.019 1.00 0.00 C ATOM 446 CE1 HIS A 31 2.025 2.025 -2.328 1.00 0.00 C ATOM 447 NE2 HIS A 31 1.826 1.748 -3.604 1.00 0.00 N ATOM 0 H HIS A 31 -2.647 5.513 -3.790 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.587 5.714 -1.822 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.567 3.619 -1.885 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.752 3.629 -3.627 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.936 3.163 -0.963 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.245 2.326 -5.010 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.854 1.679 -1.728 1.00 0.00 H new ATOM 455 N GLN A 32 0.268 5.654 -5.007 1.00 0.00 N ATOM 456 CA GLN A 32 1.367 5.912 -5.931 1.00 0.00 C ATOM 457 C GLN A 32 2.154 7.148 -5.509 1.00 0.00 C ATOM 458 O GLN A 32 3.329 7.293 -5.846 1.00 0.00 O ATOM 459 CB GLN A 32 0.833 6.094 -7.353 1.00 0.00 C ATOM 460 CG GLN A 32 0.377 4.797 -8.002 1.00 0.00 C ATOM 461 CD GLN A 32 -0.571 5.027 -9.162 1.00 0.00 C ATOM 462 OE1 GLN A 32 -0.309 5.850 -10.039 1.00 0.00 O ATOM 463 NE2 GLN A 32 -1.681 4.298 -9.173 1.00 0.00 N ATOM 0 H GLN A 32 -0.629 5.471 -5.458 1.00 0.00 H new ATOM 0 HA GLN A 32 2.037 5.052 -5.909 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.003 6.793 -7.332 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.611 6.545 -7.969 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.249 4.245 -8.354 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.114 4.174 -7.254 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.858 3.627 -8.425 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.357 4.409 -9.929 1.00 0.00 H new ATOM 472 N ARG A 33 1.498 8.037 -4.769 1.00 0.00 N ATOM 473 CA ARG A 33 2.137 9.261 -4.302 1.00 0.00 C ATOM 474 C ARG A 33 3.508 8.965 -3.702 1.00 0.00 C ATOM 475 O ARG A 33 4.486 9.656 -3.989 1.00 0.00 O ATOM 476 CB ARG A 33 1.254 9.958 -3.265 1.00 0.00 C ATOM 477 CG ARG A 33 -0.141 10.283 -3.772 1.00 0.00 C ATOM 478 CD ARG A 33 -0.192 11.655 -4.425 1.00 0.00 C ATOM 479 NE ARG A 33 0.289 11.623 -5.804 1.00 0.00 N ATOM 480 CZ ARG A 33 0.069 12.596 -6.682 1.00 0.00 C ATOM 481 NH1 ARG A 33 -0.620 13.672 -6.325 1.00 0.00 N ATOM 482 NH2 ARG A 33 0.538 12.494 -7.919 1.00 0.00 N ATOM 0 H ARG A 33 0.525 7.932 -4.481 1.00 0.00 H new ATOM 0 HA ARG A 33 2.270 9.921 -5.159 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.172 9.322 -2.384 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.740 10.881 -2.948 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.454 9.525 -4.491 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.848 10.247 -2.943 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.216 12.027 -4.407 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.412 12.354 -3.847 1.00 0.00 H new ATOM 0 HE ARG A 33 0.823 10.809 -6.110 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.982 13.754 -5.375 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.788 14.418 -7.001 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.068 11.668 -8.197 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.368 13.242 -8.592 1.00 0.00 H new ATOM 496 N VAL A 34 3.572 7.933 -2.866 1.00 0.00 N ATOM 497 CA VAL A 34 4.823 7.545 -2.226 1.00 0.00 C ATOM 498 C VAL A 34 5.892 7.217 -3.262 1.00 0.00 C ATOM 499 O VAL A 34 7.069 7.529 -3.075 1.00 0.00 O ATOM 500 CB VAL A 34 4.627 6.327 -1.303 1.00 0.00 C ATOM 501 CG1 VAL A 34 3.468 6.563 -0.346 1.00 0.00 C ATOM 502 CG2 VAL A 34 4.401 5.067 -2.126 1.00 0.00 C ATOM 0 H VAL A 34 2.772 7.351 -2.617 1.00 0.00 H new ATOM 0 HA VAL A 34 5.150 8.396 -1.628 1.00 0.00 H new ATOM 0 HB VAL A 34 5.533 6.191 -0.712 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.345 5.692 0.298 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.675 7.441 0.266 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.553 6.725 -0.916 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.264 4.216 -1.459 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.511 5.190 -2.743 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.265 4.891 -2.766 1.00 0.00 H new ATOM 512 N HIS A 35 5.475 6.586 -4.355 1.00 0.00 N ATOM 513 CA HIS A 35 6.398 6.216 -5.423 1.00 0.00 C ATOM 514 C HIS A 35 6.899 7.454 -6.161 1.00 0.00 C ATOM 515 O HIS A 35 7.966 7.435 -6.774 1.00 0.00 O ATOM 516 CB HIS A 35 5.717 5.263 -6.405 1.00 0.00 C ATOM 517 CG HIS A 35 5.503 3.887 -5.854 1.00 0.00 C ATOM 518 ND1 HIS A 35 6.539 3.043 -5.513 1.00 0.00 N ATOM 519 CD2 HIS A 35 4.363 3.210 -5.583 1.00 0.00 C ATOM 520 CE1 HIS A 35 6.045 1.905 -5.058 1.00 0.00 C ATOM 521 NE2 HIS A 35 4.727 1.981 -5.089 1.00 0.00 N ATOM 0 H HIS A 35 4.505 6.320 -4.525 1.00 0.00 H new ATOM 0 HA HIS A 35 7.254 5.712 -4.973 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.754 5.682 -6.697 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.322 5.193 -7.309 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.531 3.263 -5.599 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.355 3.569 -5.728 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.621 1.057 -4.719 1.00 0.00 H new ATOM 529 N THR A 36 6.121 8.530 -6.098 1.00 0.00 N ATOM 530 CA THR A 36 6.484 9.776 -6.761 1.00 0.00 C ATOM 531 C THR A 36 6.881 10.843 -5.747 1.00 0.00 C ATOM 532 O THR A 36 6.048 11.329 -4.984 1.00 0.00 O ATOM 533 CB THR A 36 5.327 10.311 -7.625 1.00 0.00 C ATOM 534 OG1 THR A 36 5.641 11.621 -8.109 1.00 0.00 O ATOM 535 CG2 THR A 36 4.032 10.357 -6.828 1.00 0.00 C ATOM 0 H THR A 36 5.235 8.563 -5.594 1.00 0.00 H new ATOM 0 HA THR A 36 7.336 9.555 -7.404 1.00 0.00 H new ATOM 0 HB THR A 36 5.192 9.635 -8.469 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.901 11.953 -8.659 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.229 10.738 -7.459 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.779 9.353 -6.486 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.158 11.013 -5.966 1.00 0.00 H new ATOM 543 N GLY A 37 8.161 11.204 -5.746 1.00 0.00 N ATOM 544 CA GLY A 37 8.646 12.213 -4.822 1.00 0.00 C ATOM 545 C GLY A 37 9.249 13.408 -5.532 1.00 0.00 C ATOM 546 O GLY A 37 10.364 13.825 -5.221 1.00 0.00 O ATOM 0 H GLY A 37 8.870 10.816 -6.368 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.824 12.547 -4.190 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.394 11.770 -4.165 1.00 0.00 H new ATOM 550 N GLU A 38 8.511 13.960 -6.490 1.00 0.00 N ATOM 551 CA GLU A 38 8.982 15.113 -7.248 1.00 0.00 C ATOM 552 C GLU A 38 9.581 16.166 -6.321 1.00 0.00 C ATOM 553 O GLU A 38 8.860 16.858 -5.601 1.00 0.00 O ATOM 554 CB GLU A 38 7.836 15.722 -8.058 1.00 0.00 C ATOM 555 CG GLU A 38 6.692 16.238 -7.200 1.00 0.00 C ATOM 556 CD GLU A 38 5.432 16.496 -8.002 1.00 0.00 C ATOM 557 OE1 GLU A 38 5.294 15.910 -9.097 1.00 0.00 O ATOM 558 OE2 GLU A 38 4.583 17.284 -7.535 1.00 0.00 O ATOM 0 H GLU A 38 7.585 13.627 -6.759 1.00 0.00 H new ATOM 0 HA GLU A 38 9.759 14.773 -7.932 1.00 0.00 H new ATOM 0 HB2 GLU A 38 8.225 16.542 -8.662 1.00 0.00 H new ATOM 0 HB3 GLU A 38 7.451 14.972 -8.749 1.00 0.00 H new ATOM 0 HG2 GLU A 38 6.476 15.514 -6.415 1.00 0.00 H new ATOM 0 HG3 GLU A 38 7.000 17.160 -6.707 1.00 0.00 H new ATOM 565 N LYS A 39 10.904 16.282 -6.343 1.00 0.00 N ATOM 566 CA LYS A 39 11.602 17.251 -5.505 1.00 0.00 C ATOM 567 C LYS A 39 10.869 17.454 -4.183 1.00 0.00 C ATOM 568 O LYS A 39 10.634 18.587 -3.759 1.00 0.00 O ATOM 569 CB LYS A 39 11.735 18.588 -6.238 1.00 0.00 C ATOM 570 CG LYS A 39 10.406 19.281 -6.484 1.00 0.00 C ATOM 571 CD LYS A 39 9.827 18.912 -7.839 1.00 0.00 C ATOM 572 CE LYS A 39 8.911 20.004 -8.370 1.00 0.00 C ATOM 573 NZ LYS A 39 9.665 21.239 -8.721 1.00 0.00 N ATOM 0 H LYS A 39 11.515 15.717 -6.932 1.00 0.00 H new ATOM 0 HA LYS A 39 12.597 16.860 -5.292 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.378 19.249 -5.657 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.231 18.421 -7.194 1.00 0.00 H new ATOM 0 HG2 LYS A 39 9.701 19.007 -5.699 1.00 0.00 H new ATOM 0 HG3 LYS A 39 10.542 20.361 -6.427 1.00 0.00 H new ATOM 0 HD2 LYS A 39 10.637 18.739 -8.547 1.00 0.00 H new ATOM 0 HD3 LYS A 39 9.271 17.978 -7.756 1.00 0.00 H new ATOM 0 HE2 LYS A 39 8.383 19.638 -9.251 1.00 0.00 H new ATOM 0 HE3 LYS A 39 8.156 20.240 -7.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 9.129 21.784 -9.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 9.802 21.817 -7.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 10.592 20.980 -9.116 1.00 0.00 H new ATOM 587 N LEU A 40 10.511 16.352 -3.534 1.00 0.00 N ATOM 588 CA LEU A 40 9.806 16.409 -2.258 1.00 0.00 C ATOM 589 C LEU A 40 10.784 16.602 -1.104 1.00 0.00 C ATOM 590 O LEU A 40 11.938 16.181 -1.178 1.00 0.00 O ATOM 591 CB LEU A 40 8.992 15.132 -2.045 1.00 0.00 C ATOM 592 CG LEU A 40 8.609 14.814 -0.599 1.00 0.00 C ATOM 593 CD1 LEU A 40 7.702 15.897 -0.036 1.00 0.00 C ATOM 594 CD2 LEU A 40 7.934 13.453 -0.514 1.00 0.00 C ATOM 0 H LEU A 40 10.697 15.407 -3.870 1.00 0.00 H new ATOM 0 HA LEU A 40 9.129 17.263 -2.282 1.00 0.00 H new ATOM 0 HB2 LEU A 40 8.078 15.205 -2.634 1.00 0.00 H new ATOM 0 HB3 LEU A 40 9.561 14.292 -2.442 1.00 0.00 H new ATOM 0 HG LEU A 40 9.519 14.784 -0.000 1.00 0.00 H new ATOM 0 HD11 LEU A 40 7.440 15.653 0.994 1.00 0.00 H new ATOM 0 HD12 LEU A 40 8.221 16.855 -0.061 1.00 0.00 H new ATOM 0 HD13 LEU A 40 6.794 15.960 -0.636 1.00 0.00 H new ATOM 0 HD21 LEU A 40 7.668 13.243 0.522 1.00 0.00 H new ATOM 0 HD22 LEU A 40 7.033 13.455 -1.127 1.00 0.00 H new ATOM 0 HD23 LEU A 40 8.617 12.685 -0.876 1.00 0.00 H new ATOM 606 N SER A 41 10.313 17.239 -0.036 1.00 0.00 N ATOM 607 CA SER A 41 11.147 17.488 1.134 1.00 0.00 C ATOM 608 C SER A 41 11.718 16.184 1.682 1.00 0.00 C ATOM 609 O SER A 41 11.483 15.110 1.130 1.00 0.00 O ATOM 610 CB SER A 41 10.338 18.200 2.220 1.00 0.00 C ATOM 611 OG SER A 41 9.196 17.444 2.584 1.00 0.00 O ATOM 0 H SER A 41 9.359 17.592 0.043 1.00 0.00 H new ATOM 0 HA SER A 41 11.976 18.127 0.830 1.00 0.00 H new ATOM 0 HB2 SER A 41 10.965 18.363 3.097 1.00 0.00 H new ATOM 0 HB3 SER A 41 10.029 19.182 1.862 1.00 0.00 H new ATOM 0 HG SER A 41 8.697 17.920 3.281 1.00 0.00 H new ATOM 617 N GLY A 42 12.469 16.287 2.774 1.00 0.00 N ATOM 618 CA GLY A 42 13.063 15.109 3.380 1.00 0.00 C ATOM 619 C GLY A 42 13.333 15.292 4.860 1.00 0.00 C ATOM 620 O GLY A 42 12.661 14.709 5.712 1.00 0.00 O ATOM 0 H GLY A 42 12.677 17.165 3.250 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.398 14.257 3.238 1.00 0.00 H new ATOM 0 HA3 GLY A 42 13.997 14.874 2.870 1.00 0.00 H new ATOM 624 N PRO A 43 14.339 16.118 5.185 1.00 0.00 N ATOM 625 CA PRO A 43 14.720 16.394 6.573 1.00 0.00 C ATOM 626 C PRO A 43 13.672 17.223 7.308 1.00 0.00 C ATOM 627 O PRO A 43 13.717 18.453 7.292 1.00 0.00 O ATOM 628 CB PRO A 43 16.024 17.183 6.433 1.00 0.00 C ATOM 629 CG PRO A 43 15.942 17.813 5.086 1.00 0.00 C ATOM 630 CD PRO A 43 15.181 16.846 4.221 1.00 0.00 C ATOM 0 HA PRO A 43 14.820 15.479 7.158 1.00 0.00 H new ATOM 0 HB2 PRO A 43 16.118 17.935 7.217 1.00 0.00 H new ATOM 0 HB3 PRO A 43 16.893 16.529 6.512 1.00 0.00 H new ATOM 0 HG2 PRO A 43 15.433 18.776 5.136 1.00 0.00 H new ATOM 0 HG3 PRO A 43 16.937 17.999 4.681 1.00 0.00 H new ATOM 0 HD2 PRO A 43 14.580 17.363 3.472 1.00 0.00 H new ATOM 0 HD3 PRO A 43 15.850 16.174 3.684 1.00 0.00 H new ATOM 638 N SER A 44 12.729 16.542 7.952 1.00 0.00 N ATOM 639 CA SER A 44 11.668 17.216 8.690 1.00 0.00 C ATOM 640 C SER A 44 10.851 16.216 9.502 1.00 0.00 C ATOM 641 O SER A 44 11.042 15.005 9.390 1.00 0.00 O ATOM 642 CB SER A 44 10.753 17.977 7.728 1.00 0.00 C ATOM 643 OG SER A 44 9.942 18.908 8.424 1.00 0.00 O ATOM 0 H SER A 44 12.679 15.524 7.977 1.00 0.00 H new ATOM 0 HA SER A 44 12.131 17.924 9.377 1.00 0.00 H new ATOM 0 HB2 SER A 44 11.355 18.499 6.985 1.00 0.00 H new ATOM 0 HB3 SER A 44 10.121 17.272 7.188 1.00 0.00 H new ATOM 0 HG SER A 44 9.368 19.382 7.787 1.00 0.00 H new ATOM 649 N SER A 45 9.941 16.732 10.322 1.00 0.00 N ATOM 650 CA SER A 45 9.097 15.885 11.157 1.00 0.00 C ATOM 651 C SER A 45 8.599 14.674 10.375 1.00 0.00 C ATOM 652 O SER A 45 8.960 13.536 10.675 1.00 0.00 O ATOM 653 CB SER A 45 7.907 16.685 11.692 1.00 0.00 C ATOM 654 OG SER A 45 8.261 17.407 12.859 1.00 0.00 O ATOM 0 H SER A 45 9.769 17.732 10.426 1.00 0.00 H new ATOM 0 HA SER A 45 9.696 15.532 11.996 1.00 0.00 H new ATOM 0 HB2 SER A 45 7.555 17.376 10.926 1.00 0.00 H new ATOM 0 HB3 SER A 45 7.081 16.009 11.915 1.00 0.00 H new ATOM 0 HG SER A 45 7.484 17.911 13.180 1.00 0.00 H new ATOM 660 N GLY A 46 7.767 14.927 9.369 1.00 0.00 N ATOM 661 CA GLY A 46 7.232 13.848 8.559 1.00 0.00 C ATOM 662 C GLY A 46 6.978 12.589 9.364 1.00 0.00 C ATOM 663 O GLY A 46 5.936 12.492 10.010 1.00 0.00 O ATOM 0 H GLY A 46 7.454 15.860 9.101 1.00 0.00 H new ATOM 0 HA2 GLY A 46 6.301 14.173 8.096 1.00 0.00 H new ATOM 0 HA3 GLY A 46 7.929 13.624 7.751 1.00 0.00 H new TER 667 GLY A 46 HETATM 668 ZN ZN A 201 3.048 0.950 -5.108 1.00 0.00 ZN