USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 319 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=-0.00528 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0.00421 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0441) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -1.19 X(o=-1.2,f=-1.3) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot -18:sc= 0.65 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 9.028 -20.480 12.874 1.00 0.00 N ATOM 2 CA GLY A 1 8.434 -20.926 11.627 1.00 0.00 C ATOM 3 C GLY A 1 7.060 -20.330 11.393 1.00 0.00 C ATOM 4 O GLY A 1 6.068 -21.055 11.310 1.00 0.00 O ATOM 0 H1 GLY A 1 9.966 -20.915 12.987 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.126 -19.445 12.861 1.00 0.00 H new ATOM 0 H3 GLY A 1 8.418 -20.760 13.669 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.089 -20.656 10.799 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.359 -22.013 11.633 1.00 0.00 H new ATOM 8 N SER A 2 7.000 -19.007 11.289 1.00 0.00 N ATOM 9 CA SER A 2 5.736 -18.314 11.069 1.00 0.00 C ATOM 10 C SER A 2 5.026 -18.858 9.833 1.00 0.00 C ATOM 11 O SER A 2 5.658 -19.415 8.936 1.00 0.00 O ATOM 12 CB SER A 2 5.974 -16.811 10.914 1.00 0.00 C ATOM 13 OG SER A 2 4.757 -16.090 10.996 1.00 0.00 O ATOM 0 H SER A 2 7.812 -18.393 11.354 1.00 0.00 H new ATOM 0 HA SER A 2 5.100 -18.486 11.937 1.00 0.00 H new ATOM 0 HB2 SER A 2 6.657 -16.466 11.690 1.00 0.00 H new ATOM 0 HB3 SER A 2 6.454 -16.613 9.956 1.00 0.00 H new ATOM 0 HG SER A 2 4.937 -15.132 10.896 1.00 0.00 H new ATOM 19 N SER A 3 3.708 -18.691 9.794 1.00 0.00 N ATOM 20 CA SER A 3 2.910 -19.168 8.670 1.00 0.00 C ATOM 21 C SER A 3 2.712 -18.063 7.637 1.00 0.00 C ATOM 22 O SER A 3 2.965 -18.257 6.448 1.00 0.00 O ATOM 23 CB SER A 3 1.552 -19.673 9.160 1.00 0.00 C ATOM 24 OG SER A 3 0.908 -18.703 9.967 1.00 0.00 O ATOM 0 H SER A 3 3.170 -18.229 10.527 1.00 0.00 H new ATOM 0 HA SER A 3 3.447 -19.991 8.198 1.00 0.00 H new ATOM 0 HB2 SER A 3 0.921 -19.916 8.305 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.686 -20.593 9.729 1.00 0.00 H new ATOM 0 HG SER A 3 0.041 -19.049 10.266 1.00 0.00 H new ATOM 30 N GLY A 4 2.258 -16.903 8.100 1.00 0.00 N ATOM 31 CA GLY A 4 2.033 -15.783 7.204 1.00 0.00 C ATOM 32 C GLY A 4 0.786 -14.998 7.559 1.00 0.00 C ATOM 33 O GLY A 4 0.810 -14.157 8.458 1.00 0.00 O ATOM 0 H GLY A 4 2.042 -16.718 9.080 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.897 -15.119 7.233 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.948 -16.151 6.182 1.00 0.00 H new ATOM 37 N SER A 5 -0.305 -15.270 6.851 1.00 0.00 N ATOM 38 CA SER A 5 -1.566 -14.578 7.093 1.00 0.00 C ATOM 39 C SER A 5 -2.623 -15.544 7.620 1.00 0.00 C ATOM 40 O SER A 5 -2.433 -16.760 7.602 1.00 0.00 O ATOM 41 CB SER A 5 -2.061 -13.913 5.808 1.00 0.00 C ATOM 42 OG SER A 5 -2.436 -14.881 4.844 1.00 0.00 O ATOM 0 H SER A 5 -0.342 -15.965 6.105 1.00 0.00 H new ATOM 0 HA SER A 5 -1.393 -13.810 7.847 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.912 -13.270 6.032 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.278 -13.274 5.400 1.00 0.00 H new ATOM 0 HG SER A 5 -2.750 -14.430 4.033 1.00 0.00 H new ATOM 48 N SER A 6 -3.738 -14.993 8.088 1.00 0.00 N ATOM 49 CA SER A 6 -4.825 -15.804 8.623 1.00 0.00 C ATOM 50 C SER A 6 -6.064 -15.705 7.738 1.00 0.00 C ATOM 51 O SER A 6 -6.096 -14.934 6.780 1.00 0.00 O ATOM 52 CB SER A 6 -5.166 -15.361 10.047 1.00 0.00 C ATOM 53 OG SER A 6 -5.904 -16.361 10.729 1.00 0.00 O ATOM 0 H SER A 6 -3.912 -13.988 8.108 1.00 0.00 H new ATOM 0 HA SER A 6 -4.495 -16.843 8.641 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.248 -15.145 10.594 1.00 0.00 H new ATOM 0 HB3 SER A 6 -5.743 -14.437 10.015 1.00 0.00 H new ATOM 0 HG SER A 6 -6.108 -16.055 11.637 1.00 0.00 H new ATOM 59 N GLY A 7 -7.083 -16.494 8.066 1.00 0.00 N ATOM 60 CA GLY A 7 -8.310 -16.481 7.292 1.00 0.00 C ATOM 61 C GLY A 7 -8.891 -15.088 7.148 1.00 0.00 C ATOM 62 O GLY A 7 -8.619 -14.391 6.171 1.00 0.00 O ATOM 0 H GLY A 7 -7.080 -17.142 8.854 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.116 -16.894 6.302 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.044 -17.130 7.770 1.00 0.00 H new ATOM 66 N THR A 8 -9.696 -14.681 8.125 1.00 0.00 N ATOM 67 CA THR A 8 -10.320 -13.364 8.102 1.00 0.00 C ATOM 68 C THR A 8 -9.298 -12.267 8.379 1.00 0.00 C ATOM 69 O THR A 8 -8.739 -12.188 9.472 1.00 0.00 O ATOM 70 CB THR A 8 -11.457 -13.263 9.136 1.00 0.00 C ATOM 71 OG1 THR A 8 -12.345 -14.378 8.997 1.00 0.00 O ATOM 72 CG2 THR A 8 -12.233 -11.966 8.962 1.00 0.00 C ATOM 0 H THR A 8 -9.931 -15.245 8.942 1.00 0.00 H new ATOM 0 HA THR A 8 -10.734 -13.228 7.103 1.00 0.00 H new ATOM 0 HB THR A 8 -11.015 -13.272 10.132 1.00 0.00 H new ATOM 0 HG1 THR A 8 -13.064 -14.308 9.659 1.00 0.00 H new ATOM 0 HG21 THR A 8 -13.031 -11.917 9.703 1.00 0.00 H new ATOM 0 HG22 THR A 8 -11.560 -11.119 9.096 1.00 0.00 H new ATOM 0 HG23 THR A 8 -12.665 -11.932 7.962 1.00 0.00 H new ATOM 80 N GLY A 9 -9.059 -11.422 7.382 1.00 0.00 N ATOM 81 CA GLY A 9 -8.104 -10.340 7.539 1.00 0.00 C ATOM 82 C GLY A 9 -7.640 -9.779 6.210 1.00 0.00 C ATOM 83 O GLY A 9 -6.514 -10.031 5.782 1.00 0.00 O ATOM 0 H GLY A 9 -9.509 -11.467 6.468 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -8.557 -9.543 8.128 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.241 -10.700 8.099 1.00 0.00 H new ATOM 87 N GLU A 10 -8.510 -9.017 5.554 1.00 0.00 N ATOM 88 CA GLU A 10 -8.182 -8.421 4.264 1.00 0.00 C ATOM 89 C GLU A 10 -8.393 -6.910 4.293 1.00 0.00 C ATOM 90 O GLU A 10 -8.880 -6.360 5.281 1.00 0.00 O ATOM 91 CB GLU A 10 -9.035 -9.045 3.158 1.00 0.00 C ATOM 92 CG GLU A 10 -10.507 -8.675 3.243 1.00 0.00 C ATOM 93 CD GLU A 10 -10.783 -7.265 2.759 1.00 0.00 C ATOM 94 OE1 GLU A 10 -10.941 -7.078 1.535 1.00 0.00 O ATOM 95 OE2 GLU A 10 -10.841 -6.348 3.605 1.00 0.00 O ATOM 0 H GLU A 10 -9.446 -8.798 5.894 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.130 -8.619 4.058 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.645 -8.731 2.190 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.938 -10.130 3.204 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.090 -9.379 2.649 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.843 -8.773 4.275 1.00 0.00 H new ATOM 102 N ARG A 11 -8.022 -6.245 3.204 1.00 0.00 N ATOM 103 CA ARG A 11 -8.169 -4.798 3.105 1.00 0.00 C ATOM 104 C ARG A 11 -8.301 -4.364 1.648 1.00 0.00 C ATOM 105 O ARG A 11 -7.755 -4.986 0.737 1.00 0.00 O ATOM 106 CB ARG A 11 -6.971 -4.098 3.750 1.00 0.00 C ATOM 107 CG ARG A 11 -7.163 -3.802 5.228 1.00 0.00 C ATOM 108 CD ARG A 11 -5.867 -3.342 5.877 1.00 0.00 C ATOM 109 NE ARG A 11 -5.094 -4.461 6.410 1.00 0.00 N ATOM 110 CZ ARG A 11 -5.342 -5.033 7.582 1.00 0.00 C ATOM 111 NH1 ARG A 11 -6.336 -4.594 8.341 1.00 0.00 N ATOM 112 NH2 ARG A 11 -4.594 -6.047 7.998 1.00 0.00 N ATOM 0 H ARG A 11 -7.617 -6.685 2.378 1.00 0.00 H new ATOM 0 HA ARG A 11 -9.077 -4.512 3.635 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.086 -4.722 3.625 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -6.780 -3.163 3.223 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.925 -3.033 5.350 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.528 -4.695 5.735 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -5.266 -2.803 5.144 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -6.093 -2.642 6.681 1.00 0.00 H new ATOM 0 HE ARG A 11 -4.321 -4.823 5.851 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -6.913 -3.814 8.025 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -6.524 -5.036 9.241 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -3.828 -6.387 7.417 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -4.785 -6.486 8.899 1.00 0.00 H new ATOM 126 N PRO A 12 -9.044 -3.270 1.421 1.00 0.00 N ATOM 127 CA PRO A 12 -9.266 -2.728 0.078 1.00 0.00 C ATOM 128 C PRO A 12 -8.002 -2.113 -0.515 1.00 0.00 C ATOM 129 O PRO A 12 -7.619 -2.423 -1.643 1.00 0.00 O ATOM 130 CB PRO A 12 -10.331 -1.652 0.301 1.00 0.00 C ATOM 131 CG PRO A 12 -10.165 -1.244 1.724 1.00 0.00 C ATOM 132 CD PRO A 12 -9.724 -2.478 2.460 1.00 0.00 C ATOM 0 HA PRO A 12 -9.564 -3.501 -0.630 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.187 -0.807 -0.372 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.332 -2.041 0.115 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.426 -0.448 1.818 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.100 -0.860 2.131 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.053 -2.236 3.284 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.571 -3.016 2.886 1.00 0.00 H new ATOM 140 N TYR A 13 -7.360 -1.239 0.252 1.00 0.00 N ATOM 141 CA TYR A 13 -6.141 -0.578 -0.198 1.00 0.00 C ATOM 142 C TYR A 13 -4.909 -1.406 0.158 1.00 0.00 C ATOM 143 O TYR A 13 -4.870 -2.064 1.198 1.00 0.00 O ATOM 144 CB TYR A 13 -6.030 0.814 0.425 1.00 0.00 C ATOM 145 CG TYR A 13 -7.344 1.561 0.475 1.00 0.00 C ATOM 146 CD1 TYR A 13 -7.773 2.325 -0.603 1.00 0.00 C ATOM 147 CD2 TYR A 13 -8.156 1.504 1.601 1.00 0.00 C ATOM 148 CE1 TYR A 13 -8.972 3.009 -0.562 1.00 0.00 C ATOM 149 CE2 TYR A 13 -9.357 2.184 1.651 1.00 0.00 C ATOM 150 CZ TYR A 13 -9.761 2.935 0.567 1.00 0.00 C ATOM 151 OH TYR A 13 -10.957 3.615 0.613 1.00 0.00 O ATOM 0 H TYR A 13 -7.664 -0.972 1.188 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.191 -0.480 -1.282 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.636 0.720 1.437 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.309 1.401 -0.144 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.158 2.385 -1.489 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.842 0.918 2.452 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.290 3.599 -1.409 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.976 2.128 2.534 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.390 3.457 1.478 1.00 0.00 H new ATOM 161 N ILE A 14 -3.906 -1.367 -0.713 1.00 0.00 N ATOM 162 CA ILE A 14 -2.673 -2.111 -0.491 1.00 0.00 C ATOM 163 C ILE A 14 -1.492 -1.437 -1.181 1.00 0.00 C ATOM 164 O ILE A 14 -1.459 -1.321 -2.406 1.00 0.00 O ATOM 165 CB ILE A 14 -2.791 -3.560 -0.998 1.00 0.00 C ATOM 166 CG1 ILE A 14 -3.865 -4.313 -0.212 1.00 0.00 C ATOM 167 CG2 ILE A 14 -1.450 -4.271 -0.888 1.00 0.00 C ATOM 168 CD1 ILE A 14 -5.265 -4.098 -0.743 1.00 0.00 C ATOM 0 H ILE A 14 -3.924 -0.828 -1.579 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.502 -2.124 0.585 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.084 -3.539 -2.048 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.638 -5.379 -0.231 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.828 -3.998 0.831 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.550 -5.294 -1.250 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.709 -3.744 -1.489 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.130 -4.285 0.154 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.974 -4.662 -0.137 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.512 -3.037 -0.698 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -5.319 -4.440 -1.777 1.00 0.00 H new ATOM 180 N CYS A 15 -0.523 -0.994 -0.386 1.00 0.00 N ATOM 181 CA CYS A 15 0.661 -0.332 -0.919 1.00 0.00 C ATOM 182 C CYS A 15 1.389 -1.235 -1.911 1.00 0.00 C ATOM 183 O CYS A 15 1.414 -2.456 -1.755 1.00 0.00 O ATOM 184 CB CYS A 15 1.607 0.061 0.218 1.00 0.00 C ATOM 185 SG CYS A 15 3.158 0.836 -0.340 1.00 0.00 S ATOM 0 H CYS A 15 -0.535 -1.082 0.630 1.00 0.00 H new ATOM 0 HA CYS A 15 0.338 0.568 -1.442 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.089 0.749 0.886 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.847 -0.828 0.801 1.00 0.00 H new ATOM 190 N THR A 16 1.980 -0.626 -2.934 1.00 0.00 N ATOM 191 CA THR A 16 2.707 -1.373 -3.952 1.00 0.00 C ATOM 192 C THR A 16 4.213 -1.288 -3.727 1.00 0.00 C ATOM 193 O THR A 16 4.950 -2.226 -4.031 1.00 0.00 O ATOM 194 CB THR A 16 2.382 -0.858 -5.367 1.00 0.00 C ATOM 195 OG1 THR A 16 2.769 0.515 -5.489 1.00 0.00 O ATOM 196 CG2 THR A 16 0.897 -1.000 -5.667 1.00 0.00 C ATOM 0 H THR A 16 1.969 0.384 -3.079 1.00 0.00 H new ATOM 0 HA THR A 16 2.388 -2.412 -3.869 1.00 0.00 H new ATOM 0 HB THR A 16 2.941 -1.458 -6.085 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.561 0.835 -6.392 1.00 0.00 H new ATOM 0 HG21 THR A 16 0.692 -0.630 -6.671 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.611 -2.050 -5.602 1.00 0.00 H new ATOM 0 HG23 THR A 16 0.323 -0.422 -4.943 1.00 0.00 H new ATOM 204 N VAL A 17 4.663 -0.159 -3.190 1.00 0.00 N ATOM 205 CA VAL A 17 6.081 0.048 -2.922 1.00 0.00 C ATOM 206 C VAL A 17 6.662 -1.108 -2.115 1.00 0.00 C ATOM 207 O VAL A 17 7.615 -1.761 -2.541 1.00 0.00 O ATOM 208 CB VAL A 17 6.322 1.364 -2.159 1.00 0.00 C ATOM 209 CG1 VAL A 17 7.810 1.582 -1.926 1.00 0.00 C ATOM 210 CG2 VAL A 17 5.716 2.536 -2.915 1.00 0.00 C ATOM 0 H VAL A 17 4.066 0.627 -2.932 1.00 0.00 H new ATOM 0 HA VAL A 17 6.581 0.100 -3.889 1.00 0.00 H new ATOM 0 HB VAL A 17 5.833 1.295 -1.187 1.00 0.00 H new ATOM 0 HG11 VAL A 17 7.961 2.517 -1.386 1.00 0.00 H new ATOM 0 HG12 VAL A 17 8.211 0.755 -1.340 1.00 0.00 H new ATOM 0 HG13 VAL A 17 8.325 1.630 -2.885 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.896 3.458 -2.362 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.175 2.609 -3.901 1.00 0.00 H new ATOM 0 HG23 VAL A 17 4.643 2.382 -3.025 1.00 0.00 H new ATOM 220 N CYS A 18 6.081 -1.357 -0.946 1.00 0.00 N ATOM 221 CA CYS A 18 6.539 -2.435 -0.078 1.00 0.00 C ATOM 222 C CYS A 18 5.582 -3.622 -0.132 1.00 0.00 C ATOM 223 O CYS A 18 6.009 -4.776 -0.151 1.00 0.00 O ATOM 224 CB CYS A 18 6.669 -1.936 1.363 1.00 0.00 C ATOM 225 SG CYS A 18 5.107 -1.345 2.089 1.00 0.00 S ATOM 0 H CYS A 18 5.292 -0.826 -0.578 1.00 0.00 H new ATOM 0 HA CYS A 18 7.516 -2.763 -0.433 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.062 -2.743 1.981 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.399 -1.127 1.392 1.00 0.00 H new ATOM 230 N GLY A 19 4.286 -3.329 -0.158 1.00 0.00 N ATOM 231 CA GLY A 19 3.288 -4.382 -0.211 1.00 0.00 C ATOM 232 C GLY A 19 2.445 -4.445 1.047 1.00 0.00 C ATOM 233 O GLY A 19 1.983 -5.516 1.442 1.00 0.00 O ATOM 0 H GLY A 19 3.909 -2.381 -0.143 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.639 -4.220 -1.072 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.784 -5.341 -0.361 1.00 0.00 H new ATOM 237 N LYS A 20 2.243 -3.295 1.680 1.00 0.00 N ATOM 238 CA LYS A 20 1.450 -3.222 2.902 1.00 0.00 C ATOM 239 C LYS A 20 -0.037 -3.115 2.579 1.00 0.00 C ATOM 240 O LYS A 20 -0.416 -2.783 1.456 1.00 0.00 O ATOM 241 CB LYS A 20 1.886 -2.023 3.747 1.00 0.00 C ATOM 242 CG LYS A 20 1.504 -2.141 5.212 1.00 0.00 C ATOM 243 CD LYS A 20 2.419 -1.309 6.095 1.00 0.00 C ATOM 244 CE LYS A 20 2.360 -1.764 7.545 1.00 0.00 C ATOM 245 NZ LYS A 20 3.112 -3.031 7.760 1.00 0.00 N ATOM 0 H LYS A 20 2.618 -2.399 1.367 1.00 0.00 H new ATOM 0 HA LYS A 20 1.617 -4.138 3.469 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.967 -1.909 3.670 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.440 -1.118 3.336 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.472 -1.816 5.347 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.552 -3.186 5.519 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.444 -1.383 5.731 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.133 -0.259 6.030 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.771 -0.985 8.187 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.320 -1.905 7.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.207 -3.210 8.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.598 -3.819 7.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.057 -2.950 7.333 1.00 0.00 H new ATOM 259 N ALA A 21 -0.875 -3.398 3.571 1.00 0.00 N ATOM 260 CA ALA A 21 -2.320 -3.331 3.393 1.00 0.00 C ATOM 261 C ALA A 21 -2.954 -2.382 4.404 1.00 0.00 C ATOM 262 O ALA A 21 -2.646 -2.432 5.595 1.00 0.00 O ATOM 263 CB ALA A 21 -2.932 -4.719 3.513 1.00 0.00 C ATOM 0 H ALA A 21 -0.578 -3.676 4.506 1.00 0.00 H new ATOM 0 HA ALA A 21 -2.520 -2.943 2.394 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.012 -4.654 3.378 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -2.509 -5.370 2.748 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.714 -5.129 4.499 1.00 0.00 H new ATOM 269 N PHE A 22 -3.841 -1.517 3.922 1.00 0.00 N ATOM 270 CA PHE A 22 -4.517 -0.555 4.784 1.00 0.00 C ATOM 271 C PHE A 22 -6.027 -0.603 4.573 1.00 0.00 C ATOM 272 O PHE A 22 -6.504 -0.832 3.461 1.00 0.00 O ATOM 273 CB PHE A 22 -3.997 0.859 4.513 1.00 0.00 C ATOM 274 CG PHE A 22 -2.543 1.036 4.843 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.565 0.734 3.909 1.00 0.00 C ATOM 276 CD2 PHE A 22 -2.154 1.506 6.087 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.226 0.896 4.211 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.816 1.671 6.394 1.00 0.00 C ATOM 279 CZ PHE A 22 0.149 1.366 5.455 1.00 0.00 C ATOM 0 H PHE A 22 -4.108 -1.463 2.939 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.304 -0.820 5.820 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.155 1.100 3.462 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.583 1.571 5.095 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.852 0.368 2.934 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.905 1.746 6.825 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.527 0.655 3.475 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.526 2.038 7.367 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.195 1.494 5.692 1.00 0.00 H new ATOM 289 N THR A 23 -6.777 -0.385 5.649 1.00 0.00 N ATOM 290 CA THR A 23 -8.233 -0.405 5.584 1.00 0.00 C ATOM 291 C THR A 23 -8.780 0.933 5.101 1.00 0.00 C ATOM 292 O THR A 23 -9.880 1.003 4.553 1.00 0.00 O ATOM 293 CB THR A 23 -8.852 -0.735 6.955 1.00 0.00 C ATOM 294 OG1 THR A 23 -10.258 -0.967 6.814 1.00 0.00 O ATOM 295 CG2 THR A 23 -8.616 0.398 7.942 1.00 0.00 C ATOM 0 H THR A 23 -6.399 -0.192 6.577 1.00 0.00 H new ATOM 0 HA THR A 23 -8.507 -1.184 4.873 1.00 0.00 H new ATOM 0 HB THR A 23 -8.372 -1.635 7.339 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.644 -1.178 7.690 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.062 0.142 8.903 1.00 0.00 H new ATOM 0 HG22 THR A 23 -7.545 0.553 8.069 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.072 1.312 7.562 1.00 0.00 H new ATOM 303 N ASP A 24 -8.005 1.992 5.306 1.00 0.00 N ATOM 304 CA ASP A 24 -8.411 3.329 4.889 1.00 0.00 C ATOM 305 C ASP A 24 -7.334 3.981 4.027 1.00 0.00 C ATOM 306 O ASP A 24 -6.170 4.055 4.421 1.00 0.00 O ATOM 307 CB ASP A 24 -8.701 4.202 6.111 1.00 0.00 C ATOM 308 CG ASP A 24 -10.148 4.116 6.554 1.00 0.00 C ATOM 309 OD1 ASP A 24 -10.663 2.986 6.684 1.00 0.00 O ATOM 310 OD2 ASP A 24 -10.765 5.180 6.771 1.00 0.00 O ATOM 0 H ASP A 24 -7.092 1.951 5.759 1.00 0.00 H new ATOM 0 HA ASP A 24 -9.320 3.236 4.294 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -8.054 3.897 6.933 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -8.456 5.239 5.880 1.00 0.00 H new ATOM 315 N ARG A 25 -7.730 4.449 2.848 1.00 0.00 N ATOM 316 CA ARG A 25 -6.798 5.092 1.929 1.00 0.00 C ATOM 317 C ARG A 25 -5.902 6.082 2.668 1.00 0.00 C ATOM 318 O ARG A 25 -4.678 6.030 2.555 1.00 0.00 O ATOM 319 CB ARG A 25 -7.562 5.811 0.815 1.00 0.00 C ATOM 320 CG ARG A 25 -6.660 6.531 -0.175 1.00 0.00 C ATOM 321 CD ARG A 25 -5.847 5.549 -1.003 1.00 0.00 C ATOM 322 NE ARG A 25 -6.584 5.077 -2.172 1.00 0.00 N ATOM 323 CZ ARG A 25 -6.634 5.736 -3.324 1.00 0.00 C ATOM 324 NH1 ARG A 25 -5.993 6.889 -3.461 1.00 0.00 N ATOM 325 NH2 ARG A 25 -7.326 5.243 -4.343 1.00 0.00 N ATOM 0 H ARG A 25 -8.690 4.395 2.507 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.169 4.319 1.488 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.172 5.085 0.277 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -8.246 6.533 1.262 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.265 7.152 -0.836 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -5.988 7.199 0.363 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.922 6.026 -1.326 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -5.567 4.697 -0.383 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.088 4.193 -2.100 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.460 7.272 -2.680 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.033 7.393 -4.347 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.821 4.357 -4.242 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.363 5.750 -5.227 1.00 0.00 H new ATOM 339 N SER A 26 -6.522 6.984 3.422 1.00 0.00 N ATOM 340 CA SER A 26 -5.781 7.989 4.176 1.00 0.00 C ATOM 341 C SER A 26 -4.518 7.389 4.785 1.00 0.00 C ATOM 342 O SER A 26 -3.416 7.894 4.579 1.00 0.00 O ATOM 343 CB SER A 26 -6.661 8.581 5.278 1.00 0.00 C ATOM 344 OG SER A 26 -6.016 9.671 5.915 1.00 0.00 O ATOM 0 H SER A 26 -7.535 7.040 3.527 1.00 0.00 H new ATOM 0 HA SER A 26 -5.490 8.783 3.488 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.608 8.913 4.853 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.894 7.812 6.014 1.00 0.00 H new ATOM 0 HG SER A 26 -6.599 10.033 6.614 1.00 0.00 H new ATOM 350 N ASN A 27 -4.688 6.306 5.538 1.00 0.00 N ATOM 351 CA ASN A 27 -3.562 5.636 6.179 1.00 0.00 C ATOM 352 C ASN A 27 -2.515 5.225 5.148 1.00 0.00 C ATOM 353 O ASN A 27 -1.313 5.353 5.382 1.00 0.00 O ATOM 354 CB ASN A 27 -4.046 4.407 6.950 1.00 0.00 C ATOM 355 CG ASN A 27 -4.615 4.764 8.310 1.00 0.00 C ATOM 356 OD1 ASN A 27 -5.785 5.126 8.429 1.00 0.00 O ATOM 357 ND2 ASN A 27 -3.786 4.664 9.342 1.00 0.00 N ATOM 0 H ASN A 27 -5.594 5.874 5.719 1.00 0.00 H new ATOM 0 HA ASN A 27 -3.103 6.336 6.877 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.807 3.891 6.365 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.216 3.712 7.078 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.111 4.892 10.281 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.824 4.359 9.195 1.00 0.00 H new ATOM 364 N LEU A 28 -2.980 4.731 4.006 1.00 0.00 N ATOM 365 CA LEU A 28 -2.085 4.300 2.938 1.00 0.00 C ATOM 366 C LEU A 28 -1.254 5.470 2.419 1.00 0.00 C ATOM 367 O LEU A 28 -0.055 5.332 2.175 1.00 0.00 O ATOM 368 CB LEU A 28 -2.887 3.682 1.791 1.00 0.00 C ATOM 369 CG LEU A 28 -2.091 3.306 0.541 1.00 0.00 C ATOM 370 CD1 LEU A 28 -0.975 2.334 0.891 1.00 0.00 C ATOM 371 CD2 LEU A 28 -3.008 2.710 -0.516 1.00 0.00 C ATOM 0 H LEU A 28 -3.972 4.619 3.796 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.408 3.549 3.346 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.384 2.786 2.163 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.669 4.384 1.502 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.641 4.212 0.134 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.419 2.078 -0.011 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.302 2.797 1.612 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.403 1.429 1.323 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.424 2.448 -1.399 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.487 1.815 -0.119 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.771 3.439 -0.789 1.00 0.00 H new ATOM 383 N ILE A 29 -1.899 6.620 2.256 1.00 0.00 N ATOM 384 CA ILE A 29 -1.219 7.814 1.770 1.00 0.00 C ATOM 385 C ILE A 29 -0.184 8.306 2.777 1.00 0.00 C ATOM 386 O ILE A 29 0.942 8.643 2.412 1.00 0.00 O ATOM 387 CB ILE A 29 -2.216 8.952 1.479 1.00 0.00 C ATOM 388 CG1 ILE A 29 -3.358 8.445 0.596 1.00 0.00 C ATOM 389 CG2 ILE A 29 -1.506 10.122 0.816 1.00 0.00 C ATOM 390 CD1 ILE A 29 -4.588 9.324 0.635 1.00 0.00 C ATOM 0 H ILE A 29 -2.891 6.750 2.453 1.00 0.00 H new ATOM 0 HA ILE A 29 -0.718 7.535 0.843 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.637 9.296 2.423 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.006 8.372 -0.433 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -3.631 7.438 0.912 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.224 10.918 0.617 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -0.724 10.496 1.478 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.060 9.793 -0.122 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -5.356 8.904 -0.014 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -4.965 9.377 1.656 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.330 10.326 0.291 1.00 0.00 H new ATOM 402 N LYS A 30 -0.573 8.342 4.047 1.00 0.00 N ATOM 403 CA LYS A 30 0.320 8.789 5.108 1.00 0.00 C ATOM 404 C LYS A 30 1.497 7.831 5.268 1.00 0.00 C ATOM 405 O LYS A 30 2.568 8.220 5.735 1.00 0.00 O ATOM 406 CB LYS A 30 -0.442 8.902 6.431 1.00 0.00 C ATOM 407 CG LYS A 30 0.458 8.898 7.654 1.00 0.00 C ATOM 408 CD LYS A 30 -0.344 8.748 8.936 1.00 0.00 C ATOM 409 CE LYS A 30 0.454 8.027 10.012 1.00 0.00 C ATOM 410 NZ LYS A 30 1.407 8.941 10.701 1.00 0.00 N ATOM 0 H LYS A 30 -1.502 8.067 4.366 1.00 0.00 H new ATOM 0 HA LYS A 30 0.707 9.770 4.833 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.029 9.821 6.425 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.147 8.074 6.506 1.00 0.00 H new ATOM 0 HG2 LYS A 30 1.176 8.082 7.576 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.031 9.825 7.688 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -0.639 9.732 9.299 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.261 8.196 8.730 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.229 7.596 10.744 1.00 0.00 H new ATOM 0 HE3 LYS A 30 1.004 7.200 9.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.932 8.412 11.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 2.075 9.333 10.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 0.880 9.717 11.151 1.00 0.00 H new ATOM 424 N HIS A 31 1.291 6.578 4.877 1.00 0.00 N ATOM 425 CA HIS A 31 2.336 5.565 4.975 1.00 0.00 C ATOM 426 C HIS A 31 3.319 5.684 3.814 1.00 0.00 C ATOM 427 O HIS A 31 4.515 5.444 3.975 1.00 0.00 O ATOM 428 CB HIS A 31 1.720 4.166 4.995 1.00 0.00 C ATOM 429 CG HIS A 31 2.626 3.104 4.452 1.00 0.00 C ATOM 430 ND1 HIS A 31 3.548 2.433 5.228 1.00 0.00 N ATOM 431 CD2 HIS A 31 2.748 2.597 3.203 1.00 0.00 C ATOM 432 CE1 HIS A 31 4.198 1.561 4.480 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.731 1.640 3.247 1.00 0.00 N ATOM 0 H HIS A 31 0.410 6.239 4.489 1.00 0.00 H new ATOM 0 HA HIS A 31 2.879 5.728 5.906 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.449 3.912 6.020 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.797 4.176 4.415 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.703 2.587 6.224 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.178 2.891 2.334 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.979 0.896 4.819 1.00 0.00 H new ATOM 441 N GLN A 32 2.805 6.056 2.646 1.00 0.00 N ATOM 442 CA GLN A 32 3.638 6.205 1.458 1.00 0.00 C ATOM 443 C GLN A 32 4.796 7.161 1.723 1.00 0.00 C ATOM 444 O GLN A 32 5.796 7.157 1.004 1.00 0.00 O ATOM 445 CB GLN A 32 2.801 6.712 0.283 1.00 0.00 C ATOM 446 CG GLN A 32 1.862 5.663 -0.292 1.00 0.00 C ATOM 447 CD GLN A 32 0.728 6.272 -1.093 1.00 0.00 C ATOM 448 OE1 GLN A 32 0.744 7.462 -1.409 1.00 0.00 O ATOM 449 NE2 GLN A 32 -0.266 5.457 -1.425 1.00 0.00 N ATOM 0 H GLN A 32 1.817 6.260 2.497 1.00 0.00 H new ATOM 0 HA GLN A 32 4.048 5.227 1.207 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.216 7.572 0.609 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.469 7.061 -0.505 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.428 4.984 -0.929 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.448 5.066 0.521 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.238 4.477 -1.142 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.057 5.810 -1.963 1.00 0.00 H new ATOM 458 N LYS A 33 4.656 7.981 2.759 1.00 0.00 N ATOM 459 CA LYS A 33 5.690 8.943 3.120 1.00 0.00 C ATOM 460 C LYS A 33 7.019 8.241 3.380 1.00 0.00 C ATOM 461 O LYS A 33 8.086 8.795 3.115 1.00 0.00 O ATOM 462 CB LYS A 33 5.268 9.736 4.359 1.00 0.00 C ATOM 463 CG LYS A 33 4.314 10.878 4.055 1.00 0.00 C ATOM 464 CD LYS A 33 2.865 10.429 4.126 1.00 0.00 C ATOM 465 CE LYS A 33 1.939 11.419 3.436 1.00 0.00 C ATOM 466 NZ LYS A 33 1.592 12.564 4.322 1.00 0.00 N ATOM 0 H LYS A 33 3.835 7.998 3.364 1.00 0.00 H new ATOM 0 HA LYS A 33 5.820 9.630 2.284 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.795 9.058 5.070 1.00 0.00 H new ATOM 0 HB3 LYS A 33 6.158 10.137 4.844 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.479 11.690 4.764 1.00 0.00 H new ATOM 0 HG3 LYS A 33 4.525 11.274 3.062 1.00 0.00 H new ATOM 0 HD2 LYS A 33 2.764 9.449 3.660 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.568 10.318 5.169 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.417 11.792 2.530 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.026 10.909 3.128 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.960 13.216 3.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 1.113 12.210 5.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 2.460 13.067 4.596 1.00 0.00 H new ATOM 480 N ILE A 34 6.946 7.020 3.899 1.00 0.00 N ATOM 481 CA ILE A 34 8.144 6.243 4.192 1.00 0.00 C ATOM 482 C ILE A 34 8.871 5.850 2.911 1.00 0.00 C ATOM 483 O ILE A 34 10.033 5.444 2.943 1.00 0.00 O ATOM 484 CB ILE A 34 7.806 4.969 4.989 1.00 0.00 C ATOM 485 CG1 ILE A 34 7.355 3.854 4.043 1.00 0.00 C ATOM 486 CG2 ILE A 34 6.730 5.260 6.024 1.00 0.00 C ATOM 487 CD1 ILE A 34 7.015 2.561 4.751 1.00 0.00 C ATOM 0 H ILE A 34 6.071 6.548 4.125 1.00 0.00 H new ATOM 0 HA ILE A 34 8.793 6.878 4.795 1.00 0.00 H new ATOM 0 HB ILE A 34 8.703 4.637 5.511 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.483 4.193 3.485 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.145 3.664 3.316 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.503 4.349 6.578 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.086 6.025 6.714 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.829 5.614 5.523 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.704 1.816 4.019 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.892 2.198 5.287 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.204 2.736 5.458 1.00 0.00 H new ATOM 499 N HIS A 35 8.180 5.975 1.782 1.00 0.00 N ATOM 500 CA HIS A 35 8.762 5.635 0.488 1.00 0.00 C ATOM 501 C HIS A 35 9.269 6.885 -0.225 1.00 0.00 C ATOM 502 O HIS A 35 10.264 6.840 -0.948 1.00 0.00 O ATOM 503 CB HIS A 35 7.732 4.918 -0.385 1.00 0.00 C ATOM 504 CG HIS A 35 7.158 3.690 0.251 1.00 0.00 C ATOM 505 ND1 HIS A 35 7.937 2.694 0.802 1.00 0.00 N ATOM 506 CD2 HIS A 35 5.873 3.301 0.425 1.00 0.00 C ATOM 507 CE1 HIS A 35 7.156 1.744 1.285 1.00 0.00 C ATOM 508 NE2 HIS A 35 5.899 2.088 1.069 1.00 0.00 N ATOM 0 H HIS A 35 7.217 6.309 1.737 1.00 0.00 H new ATOM 0 HA HIS A 35 9.607 4.969 0.661 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.922 5.609 -0.618 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.198 4.643 -1.331 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.957 2.691 0.832 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.992 3.843 0.115 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.489 0.840 1.773 1.00 0.00 H new ATOM 516 N THR A 36 8.577 8.001 -0.017 1.00 0.00 N ATOM 517 CA THR A 36 8.955 9.263 -0.641 1.00 0.00 C ATOM 518 C THR A 36 10.100 9.928 0.114 1.00 0.00 C ATOM 519 O THR A 36 10.858 10.712 -0.454 1.00 0.00 O ATOM 520 CB THR A 36 7.763 10.237 -0.706 1.00 0.00 C ATOM 521 OG1 THR A 36 8.010 11.247 -1.690 1.00 0.00 O ATOM 522 CG2 THR A 36 7.523 10.888 0.648 1.00 0.00 C ATOM 0 H THR A 36 7.751 8.056 0.579 1.00 0.00 H new ATOM 0 HA THR A 36 9.279 9.030 -1.655 1.00 0.00 H new ATOM 0 HB THR A 36 6.873 9.671 -0.982 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.247 11.861 -1.727 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.677 11.572 0.578 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.307 10.118 1.389 1.00 0.00 H new ATOM 0 HG23 THR A 36 8.413 11.441 0.948 1.00 0.00 H new ATOM 530 N GLY A 37 10.220 9.609 1.400 1.00 0.00 N ATOM 531 CA GLY A 37 11.276 10.184 2.212 1.00 0.00 C ATOM 532 C GLY A 37 12.562 9.385 2.141 1.00 0.00 C ATOM 533 O GLY A 37 12.552 8.165 2.303 1.00 0.00 O ATOM 0 H GLY A 37 9.604 8.962 1.893 1.00 0.00 H new ATOM 0 HA2 GLY A 37 11.468 11.205 1.883 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.943 10.240 3.249 1.00 0.00 H new ATOM 537 N GLU A 38 13.673 10.074 1.897 1.00 0.00 N ATOM 538 CA GLU A 38 14.972 9.419 1.802 1.00 0.00 C ATOM 539 C GLU A 38 15.626 9.308 3.177 1.00 0.00 C ATOM 540 O GLU A 38 15.672 10.276 3.936 1.00 0.00 O ATOM 541 CB GLU A 38 15.889 10.189 0.850 1.00 0.00 C ATOM 542 CG GLU A 38 15.344 10.298 -0.564 1.00 0.00 C ATOM 543 CD GLU A 38 14.473 11.524 -0.761 1.00 0.00 C ATOM 544 OE1 GLU A 38 14.830 12.597 -0.233 1.00 0.00 O ATOM 545 OE2 GLU A 38 13.433 11.409 -1.444 1.00 0.00 O ATOM 0 H GLU A 38 13.699 11.085 1.762 1.00 0.00 H new ATOM 0 HA GLU A 38 14.816 8.414 1.410 1.00 0.00 H new ATOM 0 HB2 GLU A 38 16.051 11.191 1.246 1.00 0.00 H new ATOM 0 HB3 GLU A 38 16.861 9.698 0.819 1.00 0.00 H new ATOM 0 HG2 GLU A 38 16.175 10.331 -1.268 1.00 0.00 H new ATOM 0 HG3 GLU A 38 14.765 9.404 -0.796 1.00 0.00 H new ATOM 552 N LYS A 39 16.132 8.120 3.490 1.00 0.00 N ATOM 553 CA LYS A 39 16.784 7.880 4.772 1.00 0.00 C ATOM 554 C LYS A 39 18.156 7.243 4.573 1.00 0.00 C ATOM 555 O LYS A 39 18.372 6.069 4.875 1.00 0.00 O ATOM 556 CB LYS A 39 15.914 6.977 5.650 1.00 0.00 C ATOM 557 CG LYS A 39 14.594 7.611 6.053 1.00 0.00 C ATOM 558 CD LYS A 39 13.811 6.715 6.998 1.00 0.00 C ATOM 559 CE LYS A 39 12.362 7.162 7.117 1.00 0.00 C ATOM 560 NZ LYS A 39 11.598 6.317 8.077 1.00 0.00 N ATOM 0 H LYS A 39 16.103 7.308 2.873 1.00 0.00 H new ATOM 0 HA LYS A 39 16.917 8.841 5.269 1.00 0.00 H new ATOM 0 HB2 LYS A 39 15.713 6.048 5.115 1.00 0.00 H new ATOM 0 HB3 LYS A 39 16.471 6.713 6.549 1.00 0.00 H new ATOM 0 HG2 LYS A 39 14.782 8.571 6.533 1.00 0.00 H new ATOM 0 HG3 LYS A 39 13.998 7.811 5.162 1.00 0.00 H new ATOM 0 HD2 LYS A 39 13.847 5.686 6.639 1.00 0.00 H new ATOM 0 HD3 LYS A 39 14.278 6.726 7.983 1.00 0.00 H new ATOM 0 HE2 LYS A 39 12.328 8.202 7.442 1.00 0.00 H new ATOM 0 HE3 LYS A 39 11.887 7.119 6.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 10.615 6.654 8.130 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 11.608 5.328 7.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 12.036 6.378 9.018 1.00 0.00 H new ATOM 574 N PRO A 40 19.107 8.034 4.055 1.00 0.00 N ATOM 575 CA PRO A 40 20.475 7.569 3.807 1.00 0.00 C ATOM 576 C PRO A 40 21.247 7.322 5.098 1.00 0.00 C ATOM 577 O PRO A 40 21.838 8.241 5.665 1.00 0.00 O ATOM 578 CB PRO A 40 21.104 8.722 3.020 1.00 0.00 C ATOM 579 CG PRO A 40 20.323 9.925 3.422 1.00 0.00 C ATOM 580 CD PRO A 40 18.921 9.444 3.672 1.00 0.00 C ATOM 0 HA PRO A 40 20.492 6.615 3.280 1.00 0.00 H new ATOM 0 HB2 PRO A 40 22.161 8.837 3.262 1.00 0.00 H new ATOM 0 HB3 PRO A 40 21.040 8.549 1.946 1.00 0.00 H new ATOM 0 HG2 PRO A 40 20.744 10.382 4.317 1.00 0.00 H new ATOM 0 HG3 PRO A 40 20.342 10.682 2.638 1.00 0.00 H new ATOM 0 HD2 PRO A 40 18.436 10.015 4.464 1.00 0.00 H new ATOM 0 HD3 PRO A 40 18.299 9.540 2.782 1.00 0.00 H new ATOM 588 N SER A 41 21.238 6.075 5.558 1.00 0.00 N ATOM 589 CA SER A 41 21.935 5.708 6.785 1.00 0.00 C ATOM 590 C SER A 41 22.252 4.215 6.804 1.00 0.00 C ATOM 591 O SER A 41 21.352 3.379 6.881 1.00 0.00 O ATOM 592 CB SER A 41 21.090 6.077 8.006 1.00 0.00 C ATOM 593 OG SER A 41 20.756 7.454 7.998 1.00 0.00 O ATOM 0 H SER A 41 20.756 5.302 5.099 1.00 0.00 H new ATOM 0 HA SER A 41 22.873 6.262 6.820 1.00 0.00 H new ATOM 0 HB2 SER A 41 20.179 5.479 8.016 1.00 0.00 H new ATOM 0 HB3 SER A 41 21.638 5.838 8.917 1.00 0.00 H new ATOM 0 HG SER A 41 21.358 7.933 7.391 1.00 0.00 H new ATOM 599 N GLY A 42 23.539 3.889 6.734 1.00 0.00 N ATOM 600 CA GLY A 42 23.953 2.498 6.744 1.00 0.00 C ATOM 601 C GLY A 42 23.538 1.761 5.486 1.00 0.00 C ATOM 602 O GLY A 42 22.498 2.041 4.891 1.00 0.00 O ATOM 0 H GLY A 42 24.302 4.563 6.671 1.00 0.00 H new ATOM 0 HA2 GLY A 42 25.036 2.445 6.852 1.00 0.00 H new ATOM 0 HA3 GLY A 42 23.522 2.000 7.612 1.00 0.00 H new ATOM 606 N PRO A 43 24.367 0.794 5.062 1.00 0.00 N ATOM 607 CA PRO A 43 24.102 -0.005 3.862 1.00 0.00 C ATOM 608 C PRO A 43 22.926 -0.958 4.048 1.00 0.00 C ATOM 609 O PRO A 43 23.103 -2.102 4.466 1.00 0.00 O ATOM 610 CB PRO A 43 25.401 -0.790 3.665 1.00 0.00 C ATOM 611 CG PRO A 43 26.005 -0.869 5.024 1.00 0.00 C ATOM 612 CD PRO A 43 25.625 0.407 5.722 1.00 0.00 C ATOM 0 HA PRO A 43 23.831 0.617 3.009 1.00 0.00 H new ATOM 0 HB2 PRO A 43 25.206 -1.783 3.260 1.00 0.00 H new ATOM 0 HB3 PRO A 43 26.066 -0.285 2.965 1.00 0.00 H new ATOM 0 HG2 PRO A 43 25.631 -1.737 5.567 1.00 0.00 H new ATOM 0 HG3 PRO A 43 27.088 -0.973 4.964 1.00 0.00 H new ATOM 0 HD2 PRO A 43 25.487 0.254 6.792 1.00 0.00 H new ATOM 0 HD3 PRO A 43 26.392 1.173 5.606 1.00 0.00 H new ATOM 620 N SER A 44 21.727 -0.479 3.734 1.00 0.00 N ATOM 621 CA SER A 44 20.521 -1.289 3.870 1.00 0.00 C ATOM 622 C SER A 44 19.742 -1.326 2.559 1.00 0.00 C ATOM 623 O SER A 44 19.304 -2.387 2.114 1.00 0.00 O ATOM 624 CB SER A 44 19.635 -0.737 4.988 1.00 0.00 C ATOM 625 OG SER A 44 20.336 -0.690 6.218 1.00 0.00 O ATOM 0 H SER A 44 21.564 0.465 3.384 1.00 0.00 H new ATOM 0 HA SER A 44 20.821 -2.306 4.123 1.00 0.00 H new ATOM 0 HB2 SER A 44 19.291 0.263 4.723 1.00 0.00 H new ATOM 0 HB3 SER A 44 18.748 -1.361 5.095 1.00 0.00 H new ATOM 0 HG SER A 44 19.748 -0.332 6.916 1.00 0.00 H new ATOM 631 N SER A 45 19.572 -0.159 1.945 1.00 0.00 N ATOM 632 CA SER A 45 18.842 -0.056 0.687 1.00 0.00 C ATOM 633 C SER A 45 19.192 -1.216 -0.241 1.00 0.00 C ATOM 634 O SER A 45 20.229 -1.204 -0.903 1.00 0.00 O ATOM 635 CB SER A 45 19.153 1.274 0.000 1.00 0.00 C ATOM 636 OG SER A 45 18.444 2.341 0.607 1.00 0.00 O ATOM 0 H SER A 45 19.930 0.728 2.299 1.00 0.00 H new ATOM 0 HA SER A 45 17.776 -0.101 0.909 1.00 0.00 H new ATOM 0 HB2 SER A 45 20.224 1.471 0.049 1.00 0.00 H new ATOM 0 HB3 SER A 45 18.889 1.212 -1.056 1.00 0.00 H new ATOM 0 HG SER A 45 18.662 3.180 0.150 1.00 0.00 H new ATOM 642 N GLY A 46 18.318 -2.217 -0.283 1.00 0.00 N ATOM 643 CA GLY A 46 18.552 -3.370 -1.132 1.00 0.00 C ATOM 644 C GLY A 46 17.648 -3.388 -2.348 1.00 0.00 C ATOM 645 O GLY A 46 16.960 -2.400 -2.597 1.00 0.00 O ATOM 0 H GLY A 46 17.452 -2.250 0.256 1.00 0.00 H new ATOM 0 HA2 GLY A 46 19.593 -3.373 -1.457 1.00 0.00 H new ATOM 0 HA3 GLY A 46 18.396 -4.281 -0.554 1.00 0.00 H new TER 649 GLY A 46 HETATM 650 ZN ZN A 201 4.502 0.775 1.608 1.00 0.00 ZN