USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 286 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 27 HIS HE2 : A 27 HIS NE2 : A 37 ZNZN :(H bumps) USER MOD Set 1.1: A 7 MET CE :methyl -164:sc= -0.0096 (180deg=-0.26) USER MOD Set 1.2: A 24 TYR OH : rot 62:sc= 0.348 USER MOD Set 2.1: A 13 THR OG1 : rot 175:sc= 0.00502 USER MOD Set 2.2: A 34 ASN : amide:sc= -2.43! C(o=-2.4!,f=-8.3!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0657 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -148:sc= -2! (180deg=-2.93!) USER MOD Single : A 10 TYR OH : rot 10:sc= -0.154 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -0.218 X(o=-0.22,f=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -1.02 USER MOD Single : A 28 LYS NZ :NH3+ -179:sc= -1.39 (180deg=-1.45) USER MOD Single : A 29 GLN : amide:sc= -0.047 K(o=-0.047,f=-1.3) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ -133:sc= -0.407 (180deg=-2.27!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -10.003 -4.589 -24.758 1.00 0.00 N ATOM 2 CA GLY A 1 -8.984 -3.527 -24.530 1.00 0.00 C ATOM 3 C GLY A 1 -9.185 -2.805 -23.213 1.00 0.00 C ATOM 4 O GLY A 1 -9.376 -3.436 -22.173 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.823 -5.053 -25.671 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.947 -5.293 -23.995 1.00 0.00 H new ATOM 0 H3 GLY A 1 -10.952 -4.163 -24.768 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.989 -3.972 -24.549 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.026 -2.806 -25.346 1.00 0.00 H new ATOM 10 N SER A 2 -9.141 -1.477 -23.256 1.00 0.00 N ATOM 11 CA SER A 2 -9.321 -0.667 -22.056 1.00 0.00 C ATOM 12 C SER A 2 -10.772 -0.697 -21.591 1.00 0.00 C ATOM 13 O SER A 2 -11.645 -1.221 -22.282 1.00 0.00 O ATOM 14 CB SER A 2 -8.887 0.776 -22.321 1.00 0.00 C ATOM 15 OG SER A 2 -9.041 1.112 -23.690 1.00 0.00 O ATOM 0 H SER A 2 -8.982 -0.939 -24.108 1.00 0.00 H new ATOM 0 HA SER A 2 -8.698 -1.088 -21.267 1.00 0.00 H new ATOM 0 HB2 SER A 2 -9.479 1.456 -21.708 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.846 0.906 -22.026 1.00 0.00 H new ATOM 0 HG SER A 2 -8.759 2.039 -23.833 1.00 0.00 H new ATOM 21 N ALA A 3 -11.023 -0.133 -20.414 1.00 0.00 N ATOM 22 CA ALA A 3 -12.369 -0.095 -19.856 1.00 0.00 C ATOM 23 C ALA A 3 -12.422 0.778 -18.608 1.00 0.00 C ATOM 24 O ALA A 3 -13.137 0.473 -17.654 1.00 0.00 O ATOM 25 CB ALA A 3 -12.846 -1.505 -19.537 1.00 0.00 C ATOM 0 H ALA A 3 -10.311 0.304 -19.828 1.00 0.00 H new ATOM 0 HA ALA A 3 -13.033 0.343 -20.601 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -13.853 -1.463 -19.121 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -12.855 -2.101 -20.449 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -12.172 -1.962 -18.812 1.00 0.00 H new ATOM 31 N ALA A 4 -11.660 1.868 -18.622 1.00 0.00 N ATOM 32 CA ALA A 4 -11.618 2.791 -17.491 1.00 0.00 C ATOM 33 C ALA A 4 -10.995 2.130 -16.266 1.00 0.00 C ATOM 34 O ALA A 4 -9.849 2.411 -15.912 1.00 0.00 O ATOM 35 CB ALA A 4 -13.016 3.302 -17.171 1.00 0.00 C ATOM 0 H ALA A 4 -11.063 2.134 -19.405 1.00 0.00 H new ATOM 0 HA ALA A 4 -10.992 3.639 -17.769 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -12.968 3.989 -16.326 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -13.421 3.823 -18.039 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -13.662 2.461 -16.919 1.00 0.00 H new ATOM 41 N GLU A 5 -11.755 1.250 -15.621 1.00 0.00 N ATOM 42 CA GLU A 5 -11.278 0.550 -14.435 1.00 0.00 C ATOM 43 C GLU A 5 -10.950 1.533 -13.316 1.00 0.00 C ATOM 44 O GLU A 5 -10.024 2.336 -13.433 1.00 0.00 O ATOM 45 CB GLU A 5 -10.042 -0.285 -14.774 1.00 0.00 C ATOM 46 CG GLU A 5 -9.677 -1.296 -13.700 1.00 0.00 C ATOM 47 CD GLU A 5 -8.513 -0.841 -12.841 1.00 0.00 C ATOM 48 OE1 GLU A 5 -7.662 -0.081 -13.348 1.00 0.00 O ATOM 49 OE2 GLU A 5 -8.452 -1.245 -11.660 1.00 0.00 O ATOM 0 H GLU A 5 -12.705 1.005 -15.901 1.00 0.00 H new ATOM 0 HA GLU A 5 -12.073 -0.111 -14.090 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -10.216 -0.811 -15.713 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -9.196 0.383 -14.935 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -10.544 -1.474 -13.065 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -9.426 -2.246 -14.171 1.00 0.00 H new ATOM 56 N VAL A 6 -11.716 1.465 -12.232 1.00 0.00 N ATOM 57 CA VAL A 6 -11.507 2.348 -11.092 1.00 0.00 C ATOM 58 C VAL A 6 -10.182 2.050 -10.401 1.00 0.00 C ATOM 59 O VAL A 6 -9.713 0.912 -10.400 1.00 0.00 O ATOM 60 CB VAL A 6 -12.648 2.219 -10.064 1.00 0.00 C ATOM 61 CG1 VAL A 6 -12.526 3.291 -8.993 1.00 0.00 C ATOM 62 CG2 VAL A 6 -14.001 2.297 -10.755 1.00 0.00 C ATOM 0 H VAL A 6 -12.487 0.807 -12.120 1.00 0.00 H new ATOM 0 HA VAL A 6 -11.491 3.366 -11.481 1.00 0.00 H new ATOM 0 HB VAL A 6 -12.568 1.245 -9.581 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -13.340 3.184 -8.276 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -11.572 3.183 -8.477 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -12.578 4.276 -9.457 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -14.794 2.204 -10.013 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -14.093 3.255 -11.267 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -14.086 1.488 -11.481 1.00 0.00 H new ATOM 72 N MET A 7 -9.583 3.080 -9.813 1.00 0.00 N ATOM 73 CA MET A 7 -8.311 2.930 -9.117 1.00 0.00 C ATOM 74 C MET A 7 -8.183 3.950 -7.990 1.00 0.00 C ATOM 75 O MET A 7 -7.368 4.870 -8.058 1.00 0.00 O ATOM 76 CB MET A 7 -7.147 3.084 -10.098 1.00 0.00 C ATOM 77 CG MET A 7 -7.012 1.924 -11.070 1.00 0.00 C ATOM 78 SD MET A 7 -6.477 0.402 -10.264 1.00 0.00 S ATOM 79 CE MET A 7 -4.760 0.783 -9.927 1.00 0.00 C ATOM 0 H MET A 7 -9.959 4.028 -9.805 1.00 0.00 H new ATOM 0 HA MET A 7 -8.279 1.931 -8.682 1.00 0.00 H new ATOM 0 HB2 MET A 7 -7.279 4.007 -10.663 1.00 0.00 H new ATOM 0 HB3 MET A 7 -6.219 3.185 -9.535 1.00 0.00 H new ATOM 0 HG2 MET A 7 -7.970 1.753 -11.561 1.00 0.00 H new ATOM 0 HG3 MET A 7 -6.297 2.189 -11.849 1.00 0.00 H new ATOM 0 HE1 MET A 7 -4.222 -0.136 -9.696 1.00 0.00 H new ATOM 0 HE2 MET A 7 -4.314 1.255 -10.802 1.00 0.00 H new ATOM 0 HE3 MET A 7 -4.698 1.462 -9.077 1.00 0.00 H new ATOM 89 N LYS A 8 -8.994 3.776 -6.952 1.00 0.00 N ATOM 90 CA LYS A 8 -8.972 4.679 -5.808 1.00 0.00 C ATOM 91 C LYS A 8 -8.078 4.127 -4.704 1.00 0.00 C ATOM 92 O LYS A 8 -8.465 4.084 -3.535 1.00 0.00 O ATOM 93 CB LYS A 8 -10.390 4.899 -5.276 1.00 0.00 C ATOM 94 CG LYS A 8 -11.353 5.442 -6.318 1.00 0.00 C ATOM 95 CD LYS A 8 -11.532 6.945 -6.184 1.00 0.00 C ATOM 96 CE LYS A 8 -12.613 7.289 -5.172 1.00 0.00 C ATOM 97 NZ LYS A 8 -13.419 8.467 -5.597 1.00 0.00 N ATOM 0 H LYS A 8 -9.674 3.019 -6.880 1.00 0.00 H new ATOM 0 HA LYS A 8 -8.566 5.636 -6.136 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -10.776 3.954 -4.894 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -10.350 5.591 -4.435 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -10.982 5.207 -7.315 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -12.319 4.949 -6.213 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -10.589 7.399 -5.879 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -11.792 7.370 -7.154 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -13.270 6.430 -5.037 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -12.153 7.494 -4.205 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -14.145 8.668 -4.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -12.797 9.294 -5.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -13.879 8.263 -6.507 1.00 0.00 H new ATOM 111 N LYS A 9 -6.878 3.705 -5.085 1.00 0.00 N ATOM 112 CA LYS A 9 -5.921 3.154 -4.132 1.00 0.00 C ATOM 113 C LYS A 9 -6.511 1.952 -3.402 1.00 0.00 C ATOM 114 O LYS A 9 -6.352 1.805 -2.190 1.00 0.00 O ATOM 115 CB LYS A 9 -5.497 4.224 -3.124 1.00 0.00 C ATOM 116 CG LYS A 9 -5.092 5.540 -3.769 1.00 0.00 C ATOM 117 CD LYS A 9 -3.967 5.346 -4.772 1.00 0.00 C ATOM 118 CE LYS A 9 -3.822 6.551 -5.687 1.00 0.00 C ATOM 119 NZ LYS A 9 -2.739 6.360 -6.691 1.00 0.00 N ATOM 0 H LYS A 9 -6.544 3.734 -6.048 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.043 2.823 -4.687 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.319 4.406 -2.432 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -4.662 3.846 -2.534 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.954 5.982 -4.269 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.776 6.242 -2.998 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.030 5.176 -4.241 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.161 4.455 -5.370 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.766 6.732 -6.201 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.610 7.437 -5.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -2.302 7.278 -6.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.019 5.716 -6.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -3.139 5.952 -7.560 1.00 0.00 H new ATOM 133 N TYR A 10 -7.195 1.095 -4.151 1.00 0.00 N ATOM 134 CA TYR A 10 -7.813 -0.098 -3.585 1.00 0.00 C ATOM 135 C TYR A 10 -7.223 -1.359 -4.206 1.00 0.00 C ATOM 136 O TYR A 10 -7.289 -1.557 -5.419 1.00 0.00 O ATOM 137 CB TYR A 10 -9.328 -0.062 -3.807 1.00 0.00 C ATOM 138 CG TYR A 10 -10.047 -1.298 -3.310 1.00 0.00 C ATOM 139 CD1 TYR A 10 -10.192 -2.414 -4.124 1.00 0.00 C ATOM 140 CD2 TYR A 10 -10.581 -1.345 -2.029 1.00 0.00 C ATOM 141 CE1 TYR A 10 -10.849 -3.544 -3.674 1.00 0.00 C ATOM 142 CE2 TYR A 10 -11.239 -2.472 -1.571 1.00 0.00 C ATOM 143 CZ TYR A 10 -11.370 -3.568 -2.398 1.00 0.00 C ATOM 144 OH TYR A 10 -12.025 -4.691 -1.947 1.00 0.00 O ATOM 0 H TYR A 10 -7.336 1.205 -5.155 1.00 0.00 H new ATOM 0 HA TYR A 10 -7.610 -0.115 -2.514 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -9.739 0.813 -3.304 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -9.527 0.060 -4.872 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -9.785 -2.399 -5.124 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -10.481 -0.488 -1.380 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -10.954 -4.404 -4.319 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.648 -2.494 -0.572 1.00 0.00 H new ATOM 0 HH TYR A 10 -11.895 -5.424 -2.585 1.00 0.00 H new ATOM 154 N CYS A 11 -6.647 -2.212 -3.365 1.00 0.00 N ATOM 155 CA CYS A 11 -6.048 -3.456 -3.832 1.00 0.00 C ATOM 156 C CYS A 11 -7.104 -4.551 -3.947 1.00 0.00 C ATOM 157 O CYS A 11 -7.526 -5.126 -2.945 1.00 0.00 O ATOM 158 CB CYS A 11 -4.933 -3.900 -2.880 1.00 0.00 C ATOM 159 SG CYS A 11 -3.838 -5.185 -3.566 1.00 0.00 S ATOM 0 H CYS A 11 -6.583 -2.064 -2.358 1.00 0.00 H new ATOM 0 HA CYS A 11 -5.620 -3.280 -4.819 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.332 -3.031 -2.611 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -5.383 -4.274 -1.960 1.00 0.00 H new ATOM 164 N SER A 12 -7.531 -4.828 -5.175 1.00 0.00 N ATOM 165 CA SER A 12 -8.543 -5.849 -5.421 1.00 0.00 C ATOM 166 C SER A 12 -8.088 -7.211 -4.906 1.00 0.00 C ATOM 167 O SER A 12 -8.890 -7.987 -4.384 1.00 0.00 O ATOM 168 CB SER A 12 -8.853 -5.936 -6.917 1.00 0.00 C ATOM 169 OG SER A 12 -9.945 -5.100 -7.260 1.00 0.00 O ATOM 0 H SER A 12 -7.192 -4.360 -6.015 1.00 0.00 H new ATOM 0 HA SER A 12 -9.446 -5.563 -4.882 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.974 -5.645 -7.492 1.00 0.00 H new ATOM 0 HB3 SER A 12 -9.082 -6.967 -7.185 1.00 0.00 H new ATOM 0 HG SER A 12 -10.123 -5.172 -8.221 1.00 0.00 H new ATOM 175 N THR A 13 -6.800 -7.497 -5.056 1.00 0.00 N ATOM 176 CA THR A 13 -6.242 -8.768 -4.608 1.00 0.00 C ATOM 177 C THR A 13 -6.369 -8.918 -3.094 1.00 0.00 C ATOM 178 O THR A 13 -6.815 -9.953 -2.599 1.00 0.00 O ATOM 179 CB THR A 13 -4.774 -8.878 -5.020 1.00 0.00 C ATOM 180 OG1 THR A 13 -4.591 -8.422 -6.348 1.00 0.00 O ATOM 181 CG2 THR A 13 -4.234 -10.290 -4.941 1.00 0.00 C ATOM 0 H THR A 13 -6.122 -6.866 -5.484 1.00 0.00 H new ATOM 0 HA THR A 13 -6.808 -9.570 -5.083 1.00 0.00 H new ATOM 0 HB THR A 13 -4.227 -8.257 -4.310 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.636 -8.427 -6.567 1.00 0.00 H new ATOM 0 HG21 THR A 13 -3.188 -10.297 -5.247 1.00 0.00 H new ATOM 0 HG22 THR A 13 -4.315 -10.654 -3.917 1.00 0.00 H new ATOM 0 HG23 THR A 13 -4.810 -10.937 -5.603 1.00 0.00 H new ATOM 189 N CYS A 14 -5.972 -7.880 -2.367 1.00 0.00 N ATOM 190 CA CYS A 14 -6.035 -7.893 -0.913 1.00 0.00 C ATOM 191 C CYS A 14 -7.446 -7.589 -0.418 1.00 0.00 C ATOM 192 O CYS A 14 -7.833 -8.001 0.676 1.00 0.00 O ATOM 193 CB CYS A 14 -5.052 -6.871 -0.348 1.00 0.00 C ATOM 194 SG CYS A 14 -3.303 -7.351 -0.518 1.00 0.00 S ATOM 0 H CYS A 14 -5.602 -7.016 -2.764 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.765 -8.891 -0.567 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.207 -5.917 -0.852 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.274 -6.714 0.708 1.00 0.00 H new ATOM 199 N ASP A 15 -8.211 -6.865 -1.230 1.00 0.00 N ATOM 200 CA ASP A 15 -9.582 -6.500 -0.879 1.00 0.00 C ATOM 201 C ASP A 15 -9.599 -5.402 0.182 1.00 0.00 C ATOM 202 O ASP A 15 -10.268 -5.524 1.208 1.00 0.00 O ATOM 203 CB ASP A 15 -10.355 -7.724 -0.379 1.00 0.00 C ATOM 204 CG ASP A 15 -11.857 -7.524 -0.440 1.00 0.00 C ATOM 205 OD1 ASP A 15 -12.391 -7.370 -1.558 1.00 0.00 O ATOM 206 OD2 ASP A 15 -12.499 -7.521 0.633 1.00 0.00 O ATOM 0 H ASP A 15 -7.904 -6.518 -2.139 1.00 0.00 H new ATOM 0 HA ASP A 15 -10.068 -6.120 -1.778 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -10.082 -8.592 -0.979 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -10.062 -7.941 0.648 1.00 0.00 H new ATOM 211 N ILE A 16 -8.860 -4.327 -0.075 1.00 0.00 N ATOM 212 CA ILE A 16 -8.792 -3.205 0.857 1.00 0.00 C ATOM 213 C ILE A 16 -8.533 -1.894 0.121 1.00 0.00 C ATOM 214 O ILE A 16 -8.093 -1.892 -1.029 1.00 0.00 O ATOM 215 CB ILE A 16 -7.690 -3.406 1.916 1.00 0.00 C ATOM 216 CG1 ILE A 16 -7.621 -4.871 2.355 1.00 0.00 C ATOM 217 CG2 ILE A 16 -7.938 -2.502 3.115 1.00 0.00 C ATOM 218 CD1 ILE A 16 -6.543 -5.144 3.381 1.00 0.00 C ATOM 0 H ILE A 16 -8.300 -4.209 -0.919 1.00 0.00 H new ATOM 0 HA ILE A 16 -9.759 -3.159 1.358 1.00 0.00 H new ATOM 0 HB ILE A 16 -6.732 -3.138 1.470 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -8.586 -5.164 2.767 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -7.445 -5.496 1.480 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -7.152 -2.655 3.855 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -7.935 -1.461 2.792 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -8.905 -2.742 3.558 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -6.552 -6.201 3.646 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -5.570 -4.882 2.965 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -6.729 -4.545 4.273 1.00 0.00 H new ATOM 230 N SER A 17 -8.809 -0.782 0.794 1.00 0.00 N ATOM 231 CA SER A 17 -8.608 0.539 0.210 1.00 0.00 C ATOM 232 C SER A 17 -7.503 1.293 0.943 1.00 0.00 C ATOM 233 O SER A 17 -7.041 0.864 2.000 1.00 0.00 O ATOM 234 CB SER A 17 -9.911 1.339 0.260 1.00 0.00 C ATOM 235 OG SER A 17 -10.023 2.066 1.473 1.00 0.00 O ATOM 0 H SER A 17 -9.173 -0.770 1.747 1.00 0.00 H new ATOM 0 HA SER A 17 -8.306 0.412 -0.830 1.00 0.00 H new ATOM 0 HB2 SER A 17 -9.950 2.028 -0.584 1.00 0.00 H new ATOM 0 HB3 SER A 17 -10.760 0.663 0.159 1.00 0.00 H new ATOM 0 HG SER A 17 -10.864 2.569 1.477 1.00 0.00 H new ATOM 241 N PHE A 18 -7.084 2.420 0.375 1.00 0.00 N ATOM 242 CA PHE A 18 -6.034 3.233 0.979 1.00 0.00 C ATOM 243 C PHE A 18 -6.288 4.718 0.738 1.00 0.00 C ATOM 244 O PHE A 18 -6.155 5.208 -0.382 1.00 0.00 O ATOM 245 CB PHE A 18 -4.668 2.837 0.415 1.00 0.00 C ATOM 246 CG PHE A 18 -4.290 1.413 0.707 1.00 0.00 C ATOM 247 CD1 PHE A 18 -3.919 1.030 1.987 1.00 0.00 C ATOM 248 CD2 PHE A 18 -4.309 0.458 -0.295 1.00 0.00 C ATOM 249 CE1 PHE A 18 -3.573 -0.279 2.259 1.00 0.00 C ATOM 250 CE2 PHE A 18 -3.964 -0.853 -0.029 1.00 0.00 C ATOM 251 CZ PHE A 18 -3.595 -1.223 1.251 1.00 0.00 C ATOM 0 H PHE A 18 -7.454 2.790 -0.500 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.042 3.053 2.054 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.671 2.990 -0.664 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -3.907 3.499 0.829 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -3.900 1.763 2.780 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.597 0.741 -1.297 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -3.285 -0.565 3.260 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -3.983 -1.588 -0.820 1.00 0.00 H new ATOM 0 HZ PHE A 18 -3.325 -2.247 1.462 1.00 0.00 H new ATOM 261 N ASN A 19 -6.654 5.429 1.800 1.00 0.00 N ATOM 262 CA ASN A 19 -6.929 6.858 1.707 1.00 0.00 C ATOM 263 C ASN A 19 -5.706 7.617 1.201 1.00 0.00 C ATOM 264 O ASN A 19 -5.823 8.527 0.380 1.00 0.00 O ATOM 265 CB ASN A 19 -7.355 7.407 3.069 1.00 0.00 C ATOM 266 CG ASN A 19 -7.822 8.848 2.992 1.00 0.00 C ATOM 267 OD1 ASN A 19 -7.351 9.706 3.738 1.00 0.00 O ATOM 268 ND2 ASN A 19 -8.755 9.120 2.087 1.00 0.00 N ATOM 0 H ASN A 19 -6.767 5.038 2.735 1.00 0.00 H new ATOM 0 HA ASN A 19 -7.742 6.999 0.995 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -8.157 6.789 3.472 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -6.518 7.336 3.764 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -9.109 10.072 1.990 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -9.117 8.377 1.489 1.00 0.00 H new ATOM 275 N TYR A 20 -4.532 7.236 1.695 1.00 0.00 N ATOM 276 CA TYR A 20 -3.288 7.880 1.293 1.00 0.00 C ATOM 277 C TYR A 20 -2.647 7.143 0.122 1.00 0.00 C ATOM 278 O TYR A 20 -2.391 5.942 0.196 1.00 0.00 O ATOM 279 CB TYR A 20 -2.313 7.935 2.472 1.00 0.00 C ATOM 280 CG TYR A 20 -2.951 8.386 3.765 1.00 0.00 C ATOM 281 CD1 TYR A 20 -3.622 7.484 4.583 1.00 0.00 C ATOM 282 CD2 TYR A 20 -2.884 9.713 4.170 1.00 0.00 C ATOM 283 CE1 TYR A 20 -4.207 7.893 5.767 1.00 0.00 C ATOM 284 CE2 TYR A 20 -3.466 10.129 5.352 1.00 0.00 C ATOM 285 CZ TYR A 20 -4.126 9.216 6.147 1.00 0.00 C ATOM 286 OH TYR A 20 -4.708 9.627 7.324 1.00 0.00 O ATOM 0 H TYR A 20 -4.417 6.484 2.375 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.521 8.896 0.975 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -1.876 6.947 2.618 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.495 8.612 2.225 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.687 6.447 4.289 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.368 10.432 3.550 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.725 7.180 6.391 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.404 11.165 5.652 1.00 0.00 H new ATOM 0 HH TYR A 20 -4.559 10.588 7.445 1.00 0.00 H new ATOM 296 N VAL A 21 -2.391 7.873 -0.959 1.00 0.00 N ATOM 297 CA VAL A 21 -1.780 7.289 -2.147 1.00 0.00 C ATOM 298 C VAL A 21 -0.435 6.653 -1.815 1.00 0.00 C ATOM 299 O VAL A 21 -0.091 5.594 -2.338 1.00 0.00 O ATOM 300 CB VAL A 21 -1.578 8.342 -3.253 1.00 0.00 C ATOM 301 CG1 VAL A 21 -1.150 7.677 -4.553 1.00 0.00 C ATOM 302 CG2 VAL A 21 -2.847 9.155 -3.454 1.00 0.00 C ATOM 0 H VAL A 21 -2.597 8.869 -1.036 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.464 6.521 -2.509 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.784 9.021 -2.942 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.012 8.437 -5.322 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.212 7.144 -4.397 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.919 6.973 -4.872 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.685 9.894 -4.239 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.662 8.492 -3.742 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.104 9.663 -2.525 1.00 0.00 H new ATOM 312 N LYS A 22 0.321 7.305 -0.936 1.00 0.00 N ATOM 313 CA LYS A 22 1.628 6.801 -0.530 1.00 0.00 C ATOM 314 C LYS A 22 1.514 5.376 0.003 1.00 0.00 C ATOM 315 O LYS A 22 2.433 4.571 -0.144 1.00 0.00 O ATOM 316 CB LYS A 22 2.243 7.710 0.536 1.00 0.00 C ATOM 317 CG LYS A 22 1.264 8.117 1.626 1.00 0.00 C ATOM 318 CD LYS A 22 0.732 9.524 1.402 1.00 0.00 C ATOM 319 CE LYS A 22 0.603 10.285 2.711 1.00 0.00 C ATOM 320 NZ LYS A 22 0.945 11.726 2.551 1.00 0.00 N ATOM 0 H LYS A 22 0.051 8.183 -0.492 1.00 0.00 H new ATOM 0 HA LYS A 22 2.277 6.795 -1.406 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.091 7.199 0.993 1.00 0.00 H new ATOM 0 HB3 LYS A 22 2.633 8.607 0.056 1.00 0.00 H new ATOM 0 HG2 LYS A 22 0.433 7.413 1.651 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.756 8.064 2.597 1.00 0.00 H new ATOM 0 HD2 LYS A 22 1.399 10.064 0.730 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -0.240 9.473 0.912 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -0.417 10.193 3.086 1.00 0.00 H new ATOM 0 HE3 LYS A 22 1.259 9.837 3.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 0.845 12.210 3.466 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 1.926 11.815 2.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 0.303 12.160 1.857 1.00 0.00 H new ATOM 334 N THR A 23 0.376 5.073 0.618 1.00 0.00 N ATOM 335 CA THR A 23 0.134 3.746 1.169 1.00 0.00 C ATOM 336 C THR A 23 0.047 2.709 0.057 1.00 0.00 C ATOM 337 O THR A 23 0.688 1.660 0.121 1.00 0.00 O ATOM 338 CB THR A 23 -1.160 3.740 1.982 1.00 0.00 C ATOM 339 OG1 THR A 23 -1.197 4.840 2.874 1.00 0.00 O ATOM 340 CG2 THR A 23 -1.347 2.480 2.800 1.00 0.00 C ATOM 0 H THR A 23 -0.394 5.730 0.747 1.00 0.00 H new ATOM 0 HA THR A 23 0.969 3.490 1.821 1.00 0.00 H new ATOM 0 HB THR A 23 -1.963 3.800 1.247 1.00 0.00 H new ATOM 0 HG1 THR A 23 -2.034 4.820 3.384 1.00 0.00 H new ATOM 0 HG21 THR A 23 -2.284 2.541 3.353 1.00 0.00 H new ATOM 0 HG22 THR A 23 -1.373 1.616 2.136 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.519 2.375 3.501 1.00 0.00 H new ATOM 348 N TYR A 24 -0.748 3.013 -0.965 1.00 0.00 N ATOM 349 CA TYR A 24 -0.916 2.107 -2.094 1.00 0.00 C ATOM 350 C TYR A 24 0.417 1.862 -2.785 1.00 0.00 C ATOM 351 O TYR A 24 0.673 0.774 -3.300 1.00 0.00 O ATOM 352 CB TYR A 24 -1.924 2.682 -3.091 1.00 0.00 C ATOM 353 CG TYR A 24 -2.584 1.634 -3.962 1.00 0.00 C ATOM 354 CD1 TYR A 24 -3.045 0.442 -3.419 1.00 0.00 C ATOM 355 CD2 TYR A 24 -2.745 1.840 -5.327 1.00 0.00 C ATOM 356 CE1 TYR A 24 -3.648 -0.516 -4.212 1.00 0.00 C ATOM 357 CE2 TYR A 24 -3.347 0.887 -6.125 1.00 0.00 C ATOM 358 CZ TYR A 24 -3.796 -0.290 -5.564 1.00 0.00 C ATOM 359 OH TYR A 24 -4.397 -1.241 -6.356 1.00 0.00 O ATOM 0 H TYR A 24 -1.284 3.878 -1.033 1.00 0.00 H new ATOM 0 HA TYR A 24 -1.294 1.156 -1.718 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -2.695 3.224 -2.543 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -1.418 3.406 -3.729 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -2.931 0.261 -2.360 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -2.394 2.760 -5.771 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.002 -1.438 -3.774 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -3.466 1.063 -7.184 1.00 0.00 H new ATOM 0 HH TYR A 24 -5.323 -1.373 -6.063 1.00 0.00 H new ATOM 369 N LEU A 25 1.270 2.880 -2.781 1.00 0.00 N ATOM 370 CA LEU A 25 2.584 2.772 -3.397 1.00 0.00 C ATOM 371 C LEU A 25 3.453 1.801 -2.612 1.00 0.00 C ATOM 372 O LEU A 25 3.901 0.783 -3.139 1.00 0.00 O ATOM 373 CB LEU A 25 3.257 4.145 -3.469 1.00 0.00 C ATOM 374 CG LEU A 25 3.053 4.897 -4.785 1.00 0.00 C ATOM 375 CD1 LEU A 25 3.803 6.220 -4.764 1.00 0.00 C ATOM 376 CD2 LEU A 25 3.504 4.045 -5.961 1.00 0.00 C ATOM 0 H LEU A 25 1.074 3.787 -2.358 1.00 0.00 H new ATOM 0 HA LEU A 25 2.461 2.393 -4.412 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.879 4.761 -2.653 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.327 4.018 -3.303 1.00 0.00 H new ATOM 0 HG LEU A 25 1.990 5.107 -4.901 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.647 6.742 -5.708 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.433 6.835 -3.944 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.868 6.032 -4.625 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.352 4.596 -6.889 1.00 0.00 H new ATOM 0 HD22 LEU A 25 4.561 3.804 -5.851 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.923 3.123 -5.987 1.00 0.00 H new ATOM 388 N ALA A 26 3.673 2.120 -1.345 1.00 0.00 N ATOM 389 CA ALA A 26 4.472 1.277 -0.475 1.00 0.00 C ATOM 390 C ALA A 26 3.823 -0.091 -0.296 1.00 0.00 C ATOM 391 O ALA A 26 4.480 -1.056 0.099 1.00 0.00 O ATOM 392 CB ALA A 26 4.676 1.950 0.874 1.00 0.00 C ATOM 0 H ALA A 26 3.307 2.960 -0.897 1.00 0.00 H new ATOM 0 HA ALA A 26 5.446 1.131 -0.943 1.00 0.00 H new ATOM 0 HB1 ALA A 26 5.277 1.305 1.515 1.00 0.00 H new ATOM 0 HB2 ALA A 26 5.189 2.901 0.732 1.00 0.00 H new ATOM 0 HB3 ALA A 26 3.708 2.127 1.343 1.00 0.00 H new ATOM 398 N HIS A 27 2.529 -0.169 -0.592 1.00 0.00 N ATOM 399 CA HIS A 27 1.787 -1.417 -0.467 1.00 0.00 C ATOM 400 C HIS A 27 2.245 -2.424 -1.516 1.00 0.00 C ATOM 401 O HIS A 27 2.640 -3.541 -1.185 1.00 0.00 O ATOM 402 CB HIS A 27 0.285 -1.156 -0.609 1.00 0.00 C ATOM 403 CG HIS A 27 -0.553 -2.393 -0.511 1.00 0.00 C ATOM 404 ND1 HIS A 27 -1.197 -2.796 0.637 1.00 0.00 N ATOM 405 CD2 HIS A 27 -0.850 -3.325 -1.453 1.00 0.00 C ATOM 406 CE1 HIS A 27 -1.848 -3.935 0.366 1.00 0.00 C ATOM 407 NE2 HIS A 27 -1.670 -4.298 -0.889 1.00 0.00 N ATOM 0 H HIS A 27 1.972 0.620 -0.921 1.00 0.00 H new ATOM 0 HA HIS A 27 1.982 -1.835 0.521 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.027 -0.454 0.164 1.00 0.00 H new ATOM 0 HB3 HIS A 27 0.098 -0.676 -1.570 1.00 0.00 H new ATOM 0 HD1 HIS A 27 -1.181 -2.313 1.535 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -0.505 -3.313 -2.476 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.441 -4.484 1.082 1.00 0.00 H new ATOM 415 N LYS A 28 2.195 -2.020 -2.780 1.00 0.00 N ATOM 416 CA LYS A 28 2.612 -2.893 -3.871 1.00 0.00 C ATOM 417 C LYS A 28 4.125 -3.094 -3.864 1.00 0.00 C ATOM 418 O LYS A 28 4.645 -3.976 -4.547 1.00 0.00 O ATOM 419 CB LYS A 28 2.167 -2.314 -5.215 1.00 0.00 C ATOM 420 CG LYS A 28 0.754 -2.713 -5.611 1.00 0.00 C ATOM 421 CD LYS A 28 -0.243 -1.607 -5.307 1.00 0.00 C ATOM 422 CE LYS A 28 -0.355 -0.624 -6.461 1.00 0.00 C ATOM 423 NZ LYS A 28 0.980 -0.153 -6.923 1.00 0.00 N ATOM 0 H LYS A 28 1.872 -1.098 -3.074 1.00 0.00 H new ATOM 0 HA LYS A 28 2.137 -3.863 -3.727 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.230 -1.227 -5.172 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.859 -2.643 -5.990 1.00 0.00 H new ATOM 0 HG2 LYS A 28 0.726 -2.947 -6.675 1.00 0.00 H new ATOM 0 HG3 LYS A 28 0.468 -3.619 -5.077 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.221 -2.043 -5.103 1.00 0.00 H new ATOM 0 HD3 LYS A 28 0.064 -1.077 -4.405 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -0.880 -1.097 -7.291 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.954 0.232 -6.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 0.858 0.528 -7.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 1.478 0.306 -6.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 1.537 -0.964 -7.259 1.00 0.00 H new ATOM 437 N GLN A 29 4.828 -2.272 -3.089 1.00 0.00 N ATOM 438 CA GLN A 29 6.278 -2.364 -2.998 1.00 0.00 C ATOM 439 C GLN A 29 6.700 -3.622 -2.248 1.00 0.00 C ATOM 440 O GLN A 29 7.354 -4.501 -2.812 1.00 0.00 O ATOM 441 CB GLN A 29 6.845 -1.126 -2.300 1.00 0.00 C ATOM 442 CG GLN A 29 6.787 0.132 -3.150 1.00 0.00 C ATOM 443 CD GLN A 29 8.036 0.328 -3.987 1.00 0.00 C ATOM 444 OE1 GLN A 29 8.885 -0.560 -4.074 1.00 0.00 O ATOM 445 NE2 GLN A 29 8.154 1.495 -4.609 1.00 0.00 N ATOM 0 H GLN A 29 4.415 -1.536 -2.516 1.00 0.00 H new ATOM 0 HA GLN A 29 6.677 -2.418 -4.011 1.00 0.00 H new ATOM 0 HB2 GLN A 29 6.293 -0.956 -1.376 1.00 0.00 H new ATOM 0 HB3 GLN A 29 7.881 -1.319 -2.022 1.00 0.00 H new ATOM 0 HG2 GLN A 29 5.918 0.083 -3.806 1.00 0.00 H new ATOM 0 HG3 GLN A 29 6.649 0.998 -2.502 1.00 0.00 H new ATOM 0 HE21 GLN A 29 7.426 2.202 -4.509 1.00 0.00 H new ATOM 0 HE22 GLN A 29 8.973 1.684 -5.187 1.00 0.00 H new ATOM 454 N PHE A 30 6.334 -3.701 -0.972 1.00 0.00 N ATOM 455 CA PHE A 30 6.689 -4.853 -0.150 1.00 0.00 C ATOM 456 C PHE A 30 5.639 -5.137 0.922 1.00 0.00 C ATOM 457 O PHE A 30 5.913 -5.836 1.897 1.00 0.00 O ATOM 458 CB PHE A 30 8.040 -4.623 0.521 1.00 0.00 C ATOM 459 CG PHE A 30 8.351 -3.177 0.794 1.00 0.00 C ATOM 460 CD1 PHE A 30 7.390 -2.339 1.334 1.00 0.00 C ATOM 461 CD2 PHE A 30 9.603 -2.660 0.508 1.00 0.00 C ATOM 462 CE1 PHE A 30 7.673 -1.009 1.585 1.00 0.00 C ATOM 463 CE2 PHE A 30 9.893 -1.331 0.756 1.00 0.00 C ATOM 464 CZ PHE A 30 8.926 -0.505 1.295 1.00 0.00 C ATOM 0 H PHE A 30 5.794 -2.984 -0.487 1.00 0.00 H new ATOM 0 HA PHE A 30 6.741 -5.717 -0.812 1.00 0.00 H new ATOM 0 HB2 PHE A 30 8.065 -5.173 1.462 1.00 0.00 H new ATOM 0 HB3 PHE A 30 8.824 -5.039 -0.112 1.00 0.00 H new ATOM 0 HD1 PHE A 30 6.409 -2.728 1.562 1.00 0.00 H new ATOM 0 HD2 PHE A 30 10.362 -3.302 0.086 1.00 0.00 H new ATOM 0 HE1 PHE A 30 6.916 -0.365 2.007 1.00 0.00 H new ATOM 0 HE2 PHE A 30 10.874 -0.940 0.529 1.00 0.00 H new ATOM 0 HZ PHE A 30 9.149 0.534 1.489 1.00 0.00 H new ATOM 474 N TYR A 31 4.441 -4.596 0.743 1.00 0.00 N ATOM 475 CA TYR A 31 3.364 -4.802 1.707 1.00 0.00 C ATOM 476 C TYR A 31 2.260 -5.684 1.125 1.00 0.00 C ATOM 477 O TYR A 31 1.392 -6.165 1.852 1.00 0.00 O ATOM 478 CB TYR A 31 2.783 -3.458 2.150 1.00 0.00 C ATOM 479 CG TYR A 31 2.719 -3.291 3.652 1.00 0.00 C ATOM 480 CD1 TYR A 31 1.804 -4.011 4.411 1.00 0.00 C ATOM 481 CD2 TYR A 31 3.572 -2.416 4.311 1.00 0.00 C ATOM 482 CE1 TYR A 31 1.742 -3.861 5.784 1.00 0.00 C ATOM 483 CE2 TYR A 31 3.517 -2.261 5.683 1.00 0.00 C ATOM 484 CZ TYR A 31 2.600 -2.986 6.414 1.00 0.00 C ATOM 485 OH TYR A 31 2.542 -2.835 7.780 1.00 0.00 O ATOM 0 H TYR A 31 4.190 -4.014 -0.056 1.00 0.00 H new ATOM 0 HA TYR A 31 3.784 -5.312 2.574 1.00 0.00 H new ATOM 0 HB2 TYR A 31 3.387 -2.654 1.729 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.779 -3.352 1.738 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.131 -4.698 3.921 1.00 0.00 H new ATOM 0 HD2 TYR A 31 4.291 -1.846 3.741 1.00 0.00 H new ATOM 0 HE1 TYR A 31 1.025 -4.427 6.360 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.188 -1.576 6.180 1.00 0.00 H new ATOM 0 HH TYR A 31 3.214 -2.182 8.066 1.00 0.00 H new ATOM 495 N CYS A 32 2.299 -5.891 -0.188 1.00 0.00 N ATOM 496 CA CYS A 32 1.301 -6.713 -0.859 1.00 0.00 C ATOM 497 C CYS A 32 1.793 -8.149 -1.015 1.00 0.00 C ATOM 498 O CYS A 32 2.995 -8.410 -0.985 1.00 0.00 O ATOM 499 CB CYS A 32 0.970 -6.123 -2.229 1.00 0.00 C ATOM 500 SG CYS A 32 -0.521 -6.832 -3.002 1.00 0.00 S ATOM 0 H CYS A 32 3.010 -5.501 -0.806 1.00 0.00 H new ATOM 0 HA CYS A 32 0.400 -6.724 -0.246 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.836 -5.046 -2.127 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.820 -6.277 -2.894 1.00 0.00 H new ATOM 505 N LYS A 33 0.855 -9.075 -1.181 1.00 0.00 N ATOM 506 CA LYS A 33 1.194 -10.484 -1.342 1.00 0.00 C ATOM 507 C LYS A 33 1.213 -10.874 -2.818 1.00 0.00 C ATOM 508 O LYS A 33 0.970 -12.030 -3.166 1.00 0.00 O ATOM 509 CB LYS A 33 0.196 -11.360 -0.584 1.00 0.00 C ATOM 510 CG LYS A 33 -1.228 -11.252 -1.106 1.00 0.00 C ATOM 511 CD LYS A 33 -1.956 -12.584 -1.016 1.00 0.00 C ATOM 512 CE LYS A 33 -2.848 -12.648 0.213 1.00 0.00 C ATOM 513 NZ LYS A 33 -3.817 -13.777 0.138 1.00 0.00 N ATOM 0 H LYS A 33 -0.145 -8.876 -1.208 1.00 0.00 H new ATOM 0 HA LYS A 33 2.191 -10.642 -0.930 1.00 0.00 H new ATOM 0 HB2 LYS A 33 0.518 -12.399 -0.645 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.210 -11.083 0.470 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.771 -10.500 -0.533 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.212 -10.914 -2.142 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.558 -12.732 -1.912 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.229 -13.396 -0.982 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -2.230 -12.758 1.104 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.392 -11.709 0.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.407 -13.786 0.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -4.424 -13.659 -0.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -3.298 -14.675 0.065 1.00 0.00 H new ATOM 527 N ASN A 34 1.503 -9.905 -3.679 1.00 0.00 N ATOM 528 CA ASN A 34 1.555 -10.150 -5.116 1.00 0.00 C ATOM 529 C ASN A 34 2.996 -10.145 -5.617 1.00 0.00 C ATOM 530 O ASN A 34 3.432 -9.199 -6.273 1.00 0.00 O ATOM 531 CB ASN A 34 0.738 -9.093 -5.863 1.00 0.00 C ATOM 532 CG ASN A 34 -0.706 -9.511 -6.059 1.00 0.00 C ATOM 533 OD1 ASN A 34 -1.601 -9.038 -5.359 1.00 0.00 O ATOM 534 ND2 ASN A 34 -0.940 -10.403 -7.014 1.00 0.00 N ATOM 0 H ASN A 34 1.706 -8.943 -3.407 1.00 0.00 H new ATOM 0 HA ASN A 34 1.127 -11.134 -5.309 1.00 0.00 H new ATOM 0 HB2 ASN A 34 0.770 -8.155 -5.309 1.00 0.00 H new ATOM 0 HB3 ASN A 34 1.194 -8.905 -6.835 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -1.892 -10.723 -7.191 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -0.167 -10.769 -7.571 1.00 0.00 H new ATOM 541 N LYS A 35 3.729 -11.211 -5.299 1.00 0.00 N ATOM 542 CA LYS A 35 5.127 -11.344 -5.709 1.00 0.00 C ATOM 543 C LYS A 35 5.896 -10.037 -5.507 1.00 0.00 C ATOM 544 O LYS A 35 6.389 -9.440 -6.465 1.00 0.00 O ATOM 545 CB LYS A 35 5.213 -11.783 -7.174 1.00 0.00 C ATOM 546 CG LYS A 35 4.460 -10.874 -8.131 1.00 0.00 C ATOM 547 CD LYS A 35 4.742 -11.235 -9.581 1.00 0.00 C ATOM 548 CE LYS A 35 3.967 -12.472 -10.007 1.00 0.00 C ATOM 549 NZ LYS A 35 4.659 -13.728 -9.603 1.00 0.00 N ATOM 0 H LYS A 35 3.376 -11.999 -4.756 1.00 0.00 H new ATOM 0 HA LYS A 35 5.586 -12.106 -5.079 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.261 -11.820 -7.472 1.00 0.00 H new ATOM 0 HB3 LYS A 35 4.820 -12.796 -7.264 1.00 0.00 H new ATOM 0 HG2 LYS A 35 3.390 -10.948 -7.938 1.00 0.00 H new ATOM 0 HG3 LYS A 35 4.746 -9.838 -7.951 1.00 0.00 H new ATOM 0 HD2 LYS A 35 4.474 -10.397 -10.225 1.00 0.00 H new ATOM 0 HD3 LYS A 35 5.810 -11.410 -9.713 1.00 0.00 H new ATOM 0 HE2 LYS A 35 2.972 -12.447 -9.564 1.00 0.00 H new ATOM 0 HE3 LYS A 35 3.834 -12.463 -11.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 4.681 -14.386 -10.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 5.632 -13.509 -9.308 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 4.148 -14.167 -8.811 1.00 0.00 H new ATOM 563 N PRO A 36 6.009 -9.576 -4.250 1.00 0.00 N ATOM 564 CA PRO A 36 6.721 -8.336 -3.924 1.00 0.00 C ATOM 565 C PRO A 36 8.228 -8.470 -4.105 1.00 0.00 C ATOM 566 O PRO A 36 8.690 -9.589 -4.408 1.00 0.00 O ATOM 567 CB PRO A 36 6.377 -8.105 -2.451 1.00 0.00 C ATOM 568 CG PRO A 36 6.078 -9.462 -1.915 1.00 0.00 C ATOM 569 CD PRO A 36 5.451 -10.226 -3.048 1.00 0.00 C ATOM 570 OXT PRO A 36 8.935 -7.452 -3.943 1.00 1.00 O ATOM 0 HA PRO A 36 6.428 -7.514 -4.577 1.00 0.00 H new ATOM 0 HB2 PRO A 36 7.208 -7.643 -1.918 1.00 0.00 H new ATOM 0 HB3 PRO A 36 5.520 -7.439 -2.344 1.00 0.00 H new ATOM 0 HG2 PRO A 36 6.987 -9.954 -1.569 1.00 0.00 H new ATOM 0 HG3 PRO A 36 5.402 -9.404 -1.062 1.00 0.00 H new ATOM 0 HD2 PRO A 36 5.707 -11.285 -3.009 1.00 0.00 H new ATOM 0 HD3 PRO A 36 4.363 -10.160 -3.024 1.00 0.00 H new TER 578 PRO A 36 HETATM 579 ZN ZN A 37 -2.325 -5.852 -1.963 1.00 1.00 ZN