USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 277 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 Single : A 2 THR OG1 : rot 14:sc= 0.494 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.127 X(o=-0.13,f=-0.0043) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot -135:sc= 1.31 USER MOD Single : A 16 TYR OH : rot 180:sc= -0.0495 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 130:sc= -0.0119 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.265 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -120:sc= -0.0789 USER MOD Single : A 39 THR OG1 : rot 38:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 8 N THR A 2 2.350 1.459 -3.390 1.00 33.21 N ATOM 9 CA THR A 2 2.242 2.596 -4.295 1.00 12.35 C ATOM 10 C THR A 2 1.370 2.260 -5.499 1.00 41.12 C ATOM 11 O THR A 2 1.069 1.095 -5.754 1.00 20.22 O ATOM 12 CB THR A 2 3.627 3.054 -4.790 1.00 30.25 C ATOM 13 OG1 THR A 2 4.615 2.796 -3.787 1.00 22.15 O ATOM 14 CG2 THR A 2 3.617 4.536 -5.131 1.00 64.33 C ATOM 0 HA THR A 2 1.780 3.406 -3.730 1.00 12.35 H new ATOM 0 HB THR A 2 3.870 2.492 -5.692 1.00 30.25 H new ATOM 0 HG1 THR A 2 4.246 2.187 -3.113 1.00 22.15 H new ATOM 0 HG21 THR A 2 4.606 4.836 -5.478 1.00 64.33 H new ATOM 0 HG22 THR A 2 2.884 4.724 -5.916 1.00 64.33 H new ATOM 0 HG23 THR A 2 3.354 5.112 -4.244 1.00 64.33 H new ATOM 22 N ALA A 3 0.966 3.290 -6.237 1.00 61.50 N ATOM 23 CA ALA A 3 0.131 3.102 -7.417 1.00 3.43 C ATOM 24 C ALA A 3 0.982 2.936 -8.672 1.00 15.31 C ATOM 25 O ALA A 3 1.825 3.780 -8.978 1.00 23.35 O ATOM 26 CB ALA A 3 -0.826 4.274 -7.576 1.00 72.22 C ATOM 0 H ALA A 3 1.203 4.262 -6.038 1.00 61.50 H new ATOM 0 HA ALA A 3 -0.449 2.189 -7.281 1.00 3.43 H new ATOM 0 HB1 ALA A 3 -1.444 4.122 -8.461 1.00 72.22 H new ATOM 0 HB2 ALA A 3 -1.464 4.345 -6.695 1.00 72.22 H new ATOM 0 HB3 ALA A 3 -0.256 5.197 -7.686 1.00 72.22 H new ATOM 32 N CYS A 4 0.756 1.845 -9.394 1.00 32.25 N ATOM 33 CA CYS A 4 1.501 1.567 -10.615 1.00 21.43 C ATOM 34 C CYS A 4 0.556 1.362 -11.795 1.00 43.54 C ATOM 35 O CYS A 4 -0.659 1.264 -11.621 1.00 62.15 O ATOM 36 CB CYS A 4 2.380 0.327 -10.430 1.00 53.23 C ATOM 37 SG CYS A 4 1.516 -1.092 -9.684 1.00 52.13 S ATOM 0 H CYS A 4 0.061 1.138 -9.154 1.00 32.25 H new ATOM 0 HA CYS A 4 2.136 2.427 -10.827 1.00 21.43 H new ATOM 0 HB2 CYS A 4 2.777 0.028 -11.400 1.00 53.23 H new ATOM 0 HB3 CYS A 4 3.233 0.589 -9.804 1.00 53.23 H new ATOM 42 N SER A 5 1.122 1.300 -12.997 1.00 4.21 N ATOM 43 CA SER A 5 0.331 1.112 -14.207 1.00 14.15 C ATOM 44 C SER A 5 0.982 0.084 -15.127 1.00 40.04 C ATOM 45 O SER A 5 2.206 0.040 -15.259 1.00 62.33 O ATOM 46 CB SER A 5 0.164 2.442 -14.944 1.00 65.33 C ATOM 47 OG SER A 5 0.709 3.513 -14.194 1.00 42.44 O ATOM 0 H SER A 5 2.126 1.377 -13.158 1.00 4.21 H new ATOM 0 HA SER A 5 -0.652 0.741 -13.916 1.00 14.15 H new ATOM 0 HB2 SER A 5 0.655 2.387 -15.915 1.00 65.33 H new ATOM 0 HB3 SER A 5 -0.894 2.627 -15.132 1.00 65.33 H new ATOM 0 HG SER A 5 0.591 4.351 -14.688 1.00 42.44 H new ATOM 53 N CYS A 6 0.156 -0.740 -15.762 1.00 1.23 N ATOM 54 CA CYS A 6 0.648 -1.768 -16.670 1.00 5.12 C ATOM 55 C CYS A 6 0.385 -1.383 -18.123 1.00 54.22 C ATOM 56 O CYS A 6 0.336 -2.239 -19.005 1.00 31.32 O ATOM 57 CB CYS A 6 -0.013 -3.112 -16.360 1.00 20.23 C ATOM 58 SG CYS A 6 0.875 -4.109 -15.119 1.00 65.04 S ATOM 0 H CYS A 6 -0.859 -0.715 -15.664 1.00 1.23 H new ATOM 0 HA CYS A 6 1.725 -1.858 -16.526 1.00 5.12 H new ATOM 0 HB2 CYS A 6 -1.029 -2.933 -16.007 1.00 20.23 H new ATOM 0 HB3 CYS A 6 -0.093 -3.687 -17.283 1.00 20.23 H new ATOM 63 N GLY A 7 0.214 -0.086 -18.364 1.00 60.00 N ATOM 64 CA GLY A 7 -0.043 0.391 -19.710 1.00 50.15 C ATOM 65 C GLY A 7 -1.278 1.265 -19.790 1.00 55.40 C ATOM 66 O GLY A 7 -1.178 2.477 -19.973 1.00 10.34 O ATOM 0 H GLY A 7 0.249 0.642 -17.651 1.00 60.00 H new ATOM 0 HA2 GLY A 7 0.820 0.955 -20.063 1.00 50.15 H new ATOM 0 HA3 GLY A 7 -0.162 -0.462 -20.378 1.00 50.15 H new ATOM 70 N ASN A 8 -2.447 0.649 -19.654 1.00 32.32 N ATOM 71 CA ASN A 8 -3.709 1.379 -19.713 1.00 64.03 C ATOM 72 C ASN A 8 -4.589 1.043 -18.514 1.00 5.11 C ATOM 73 O ASN A 8 -5.813 1.157 -18.577 1.00 45.31 O ATOM 74 CB ASN A 8 -4.450 1.052 -21.012 1.00 33.12 C ATOM 75 CG ASN A 8 -4.036 1.955 -22.157 1.00 22.51 C ATOM 76 OD1 ASN A 8 -3.561 1.485 -23.191 1.00 44.32 O ATOM 77 ND2 ASN A 8 -4.215 3.259 -21.978 1.00 23.53 N ATOM 0 H ASN A 8 -2.548 -0.355 -19.502 1.00 32.32 H new ATOM 0 HA ASN A 8 -3.485 2.445 -19.688 1.00 64.03 H new ATOM 0 HB2 ASN A 8 -4.259 0.014 -21.284 1.00 33.12 H new ATOM 0 HB3 ASN A 8 -5.523 1.146 -20.848 1.00 33.12 H new ATOM 0 HD21 ASN A 8 -3.955 3.915 -22.714 1.00 23.53 H new ATOM 0 HD22 ASN A 8 -4.612 3.604 -21.104 1.00 23.53 H new ATOM 84 N SER A 9 -3.956 0.630 -17.420 1.00 72.01 N ATOM 85 CA SER A 9 -4.682 0.275 -16.206 1.00 11.24 C ATOM 86 C SER A 9 -3.836 0.555 -14.967 1.00 14.30 C ATOM 87 O SER A 9 -2.630 0.784 -15.062 1.00 75.00 O ATOM 88 CB SER A 9 -5.084 -1.200 -16.239 1.00 72.12 C ATOM 89 OG SER A 9 -6.120 -1.468 -15.310 1.00 61.20 O ATOM 0 H SER A 9 -2.943 0.533 -17.350 1.00 72.01 H new ATOM 0 HA SER A 9 -5.582 0.888 -16.158 1.00 11.24 H new ATOM 0 HB2 SER A 9 -5.413 -1.468 -17.243 1.00 72.12 H new ATOM 0 HB3 SER A 9 -4.218 -1.821 -16.011 1.00 72.12 H new ATOM 0 HG SER A 9 -6.360 -2.417 -15.352 1.00 61.20 H new ATOM 95 N LYS A 10 -4.478 0.535 -13.804 1.00 34.55 N ATOM 96 CA LYS A 10 -3.789 0.785 -12.544 1.00 63.51 C ATOM 97 C LYS A 10 -3.640 -0.503 -11.739 1.00 43.03 C ATOM 98 O LYS A 10 -4.462 -1.412 -11.848 1.00 30.55 O ATOM 99 CB LYS A 10 -4.548 1.828 -11.720 1.00 71.53 C ATOM 100 CG LYS A 10 -4.754 3.145 -12.448 1.00 52.01 C ATOM 101 CD LYS A 10 -5.927 3.922 -11.875 1.00 32.44 C ATOM 102 CE LYS A 10 -5.789 5.414 -12.136 1.00 62.42 C ATOM 103 NZ LYS A 10 -6.020 5.749 -13.569 1.00 23.34 N ATOM 0 H LYS A 10 -5.476 0.348 -13.708 1.00 34.55 H new ATOM 0 HA LYS A 10 -2.794 1.167 -12.774 1.00 63.51 H new ATOM 0 HB2 LYS A 10 -5.520 1.421 -11.440 1.00 71.53 H new ATOM 0 HB3 LYS A 10 -4.003 2.015 -10.795 1.00 71.53 H new ATOM 0 HG2 LYS A 10 -3.848 3.747 -12.376 1.00 52.01 H new ATOM 0 HG3 LYS A 10 -4.926 2.953 -13.507 1.00 52.01 H new ATOM 0 HD2 LYS A 10 -6.855 3.559 -12.316 1.00 32.44 H new ATOM 0 HD3 LYS A 10 -5.993 3.744 -10.802 1.00 32.44 H new ATOM 0 HE2 LYS A 10 -6.501 5.959 -11.516 1.00 62.42 H new ATOM 0 HE3 LYS A 10 -4.793 5.744 -11.842 1.00 62.42 H new ATOM 0 HZ1 LYS A 10 -5.917 6.775 -13.707 1.00 23.34 H new ATOM 0 HZ2 LYS A 10 -5.325 5.249 -14.159 1.00 23.34 H new ATOM 0 HZ3 LYS A 10 -6.980 5.457 -13.843 1.00 23.34 H new ATOM 117 N GLY A 11 -2.586 -0.574 -10.932 1.00 54.13 N ATOM 118 CA GLY A 11 -2.350 -1.753 -10.120 1.00 74.45 C ATOM 119 C GLY A 11 -1.665 -1.428 -8.809 1.00 62.30 C ATOM 120 O GLY A 11 -1.435 -0.260 -8.494 1.00 63.04 O ATOM 0 H GLY A 11 -1.891 0.165 -10.826 1.00 54.13 H new ATOM 0 HA2 GLY A 11 -3.301 -2.246 -9.917 1.00 74.45 H new ATOM 0 HA3 GLY A 11 -1.738 -2.459 -10.681 1.00 74.45 H new ATOM 124 N ILE A 12 -1.338 -2.462 -8.041 1.00 42.32 N ATOM 125 CA ILE A 12 -0.674 -2.280 -6.757 1.00 11.33 C ATOM 126 C ILE A 12 0.809 -2.622 -6.850 1.00 42.12 C ATOM 127 O ILE A 12 1.179 -3.716 -7.275 1.00 42.13 O ATOM 128 CB ILE A 12 -1.322 -3.147 -5.661 1.00 4.52 C ATOM 129 CG1 ILE A 12 -2.804 -2.799 -5.514 1.00 61.34 C ATOM 130 CG2 ILE A 12 -0.595 -2.957 -4.337 1.00 61.43 C ATOM 131 CD1 ILE A 12 -3.054 -1.345 -5.181 1.00 71.33 C ATOM 0 H ILE A 12 -1.522 -3.435 -8.286 1.00 42.32 H new ATOM 0 HA ILE A 12 -0.785 -1.229 -6.491 1.00 11.33 H new ATOM 0 HB ILE A 12 -1.241 -4.194 -5.952 1.00 4.52 H new ATOM 0 HG12 ILE A 12 -3.320 -3.045 -6.442 1.00 61.34 H new ATOM 0 HG13 ILE A 12 -3.239 -3.422 -4.733 1.00 61.34 H new ATOM 0 HG21 ILE A 12 -1.064 -3.576 -3.572 1.00 61.43 H new ATOM 0 HG22 ILE A 12 0.449 -3.249 -4.450 1.00 61.43 H new ATOM 0 HG23 ILE A 12 -0.649 -1.910 -4.039 1.00 61.43 H new ATOM 0 HD11 ILE A 12 -4.126 -1.171 -5.092 1.00 71.33 H new ATOM 0 HD12 ILE A 12 -2.567 -1.099 -4.237 1.00 71.33 H new ATOM 0 HD13 ILE A 12 -2.649 -0.715 -5.973 1.00 71.33 H new ATOM 143 N TYR A 13 1.654 -1.679 -6.448 1.00 23.21 N ATOM 144 CA TYR A 13 3.097 -1.879 -6.487 1.00 24.35 C ATOM 145 C TYR A 13 3.586 -2.570 -5.217 1.00 33.43 C ATOM 146 O TYR A 13 3.519 -2.006 -4.125 1.00 44.11 O ATOM 147 CB TYR A 13 3.816 -0.540 -6.660 1.00 32.04 C ATOM 148 CG TYR A 13 5.306 -0.615 -6.412 1.00 74.02 C ATOM 149 CD1 TYR A 13 6.052 -1.696 -6.866 1.00 13.20 C ATOM 150 CD2 TYR A 13 5.966 0.394 -5.722 1.00 64.31 C ATOM 151 CE1 TYR A 13 7.412 -1.769 -6.642 1.00 5.13 C ATOM 152 CE2 TYR A 13 7.327 0.330 -5.495 1.00 22.42 C ATOM 153 CZ TYR A 13 8.046 -0.753 -5.956 1.00 23.24 C ATOM 154 OH TYR A 13 9.402 -0.821 -5.729 1.00 61.34 O ATOM 0 H TYR A 13 1.364 -0.768 -6.091 1.00 23.21 H new ATOM 0 HA TYR A 13 3.325 -2.519 -7.339 1.00 24.35 H new ATOM 0 HB2 TYR A 13 3.643 -0.172 -7.671 1.00 32.04 H new ATOM 0 HB3 TYR A 13 3.379 0.188 -5.977 1.00 32.04 H new ATOM 0 HD1 TYR A 13 5.559 -2.493 -7.403 1.00 13.20 H new ATOM 0 HD2 TYR A 13 5.406 1.242 -5.357 1.00 64.31 H new ATOM 0 HE1 TYR A 13 7.977 -2.616 -7.002 1.00 5.13 H new ATOM 0 HE2 TYR A 13 7.826 1.124 -4.959 1.00 22.42 H new ATOM 0 HH TYR A 13 9.590 -0.581 -4.798 1.00 61.34 H new ATOM 164 N TRP A 14 4.078 -3.795 -5.370 1.00 35.23 N ATOM 165 CA TRP A 14 4.578 -4.564 -4.236 1.00 30.32 C ATOM 166 C TRP A 14 6.102 -4.540 -4.192 1.00 71.45 C ATOM 167 O TRP A 14 6.766 -4.971 -5.136 1.00 0.53 O ATOM 168 CB TRP A 14 4.080 -6.009 -4.314 1.00 11.35 C ATOM 169 CG TRP A 14 2.586 -6.123 -4.312 1.00 10.52 C ATOM 170 CD1 TRP A 14 1.753 -5.999 -5.388 1.00 11.44 C ATOM 171 CD2 TRP A 14 1.748 -6.381 -3.180 1.00 61.55 C ATOM 172 NE1 TRP A 14 0.448 -6.165 -4.993 1.00 34.13 N ATOM 173 CE2 TRP A 14 0.418 -6.401 -3.644 1.00 35.54 C ATOM 174 CE3 TRP A 14 1.991 -6.600 -1.822 1.00 40.41 C ATOM 175 CZ2 TRP A 14 -0.662 -6.631 -2.794 1.00 51.35 C ATOM 176 CZ3 TRP A 14 0.918 -6.827 -0.981 1.00 4.20 C ATOM 177 CH2 TRP A 14 -0.395 -6.842 -1.469 1.00 52.11 C ATOM 0 H TRP A 14 4.141 -4.276 -6.267 1.00 35.23 H new ATOM 0 HA TRP A 14 4.200 -4.106 -3.322 1.00 30.32 H new ATOM 0 HB2 TRP A 14 4.471 -6.472 -5.220 1.00 11.35 H new ATOM 0 HB3 TRP A 14 4.481 -6.570 -3.470 1.00 11.35 H new ATOM 0 HD1 TRP A 14 2.073 -5.800 -6.400 1.00 11.44 H new ATOM 0 HE1 TRP A 14 -0.367 -6.120 -5.605 1.00 34.13 H new ATOM 0 HE3 TRP A 14 3.000 -6.592 -1.436 1.00 40.41 H new ATOM 0 HZ2 TRP A 14 -1.675 -6.642 -3.168 1.00 51.35 H new ATOM 0 HZ3 TRP A 14 1.095 -6.996 0.071 1.00 4.20 H new ATOM 0 HH2 TRP A 14 -1.212 -7.024 -0.786 1.00 52.11 H new ATOM 188 N PHE A 15 6.650 -4.036 -3.092 1.00 54.52 N ATOM 189 CA PHE A 15 8.096 -3.955 -2.927 1.00 4.40 C ATOM 190 C PHE A 15 8.708 -5.347 -2.804 1.00 22.23 C ATOM 191 O PHE A 15 8.449 -6.069 -1.841 1.00 13.24 O ATOM 192 CB PHE A 15 8.445 -3.122 -1.691 1.00 52.21 C ATOM 193 CG PHE A 15 8.403 -1.640 -1.936 1.00 2.11 C ATOM 194 CD1 PHE A 15 9.376 -1.025 -2.708 1.00 55.33 C ATOM 195 CD2 PHE A 15 7.392 -0.863 -1.394 1.00 62.22 C ATOM 196 CE1 PHE A 15 9.340 0.338 -2.936 1.00 51.10 C ATOM 197 CE2 PHE A 15 7.352 0.500 -1.619 1.00 34.41 C ATOM 198 CZ PHE A 15 8.327 1.102 -2.389 1.00 70.23 C ATOM 0 H PHE A 15 6.115 -3.677 -2.301 1.00 54.52 H new ATOM 0 HA PHE A 15 8.510 -3.471 -3.812 1.00 4.40 H new ATOM 0 HB2 PHE A 15 7.751 -3.369 -0.888 1.00 52.21 H new ATOM 0 HB3 PHE A 15 9.442 -3.397 -1.347 1.00 52.21 H new ATOM 0 HD1 PHE A 15 10.171 -1.617 -3.136 1.00 55.33 H new ATOM 0 HD2 PHE A 15 6.627 -1.327 -0.789 1.00 62.22 H new ATOM 0 HE1 PHE A 15 10.103 0.805 -3.541 1.00 51.10 H new ATOM 0 HE2 PHE A 15 6.558 1.094 -1.192 1.00 34.41 H new ATOM 0 HZ PHE A 15 8.298 2.167 -2.563 1.00 70.23 H new ATOM 208 N TYR A 16 9.521 -5.719 -3.787 1.00 23.22 N ATOM 209 CA TYR A 16 10.168 -7.026 -3.791 1.00 0.24 C ATOM 210 C TYR A 16 9.141 -8.142 -3.626 1.00 35.31 C ATOM 211 O TYR A 16 9.125 -8.840 -2.612 1.00 0.24 O ATOM 212 CB TYR A 16 11.210 -7.106 -2.674 1.00 1.44 C ATOM 213 CG TYR A 16 12.353 -6.130 -2.841 1.00 74.11 C ATOM 214 CD1 TYR A 16 12.205 -4.792 -2.499 1.00 14.01 C ATOM 215 CD2 TYR A 16 13.580 -6.547 -3.341 1.00 3.43 C ATOM 216 CE1 TYR A 16 13.246 -3.896 -2.650 1.00 62.44 C ATOM 217 CE2 TYR A 16 14.627 -5.659 -3.494 1.00 70.13 C ATOM 218 CZ TYR A 16 14.455 -4.335 -3.147 1.00 51.01 C ATOM 219 OH TYR A 16 15.495 -3.447 -3.300 1.00 25.44 O ATOM 0 H TYR A 16 9.748 -5.134 -4.591 1.00 23.22 H new ATOM 0 HA TYR A 16 10.666 -7.154 -4.752 1.00 0.24 H new ATOM 0 HB2 TYR A 16 10.721 -6.919 -1.718 1.00 1.44 H new ATOM 0 HB3 TYR A 16 11.611 -8.119 -2.634 1.00 1.44 H new ATOM 0 HD1 TYR A 16 11.260 -4.446 -2.108 1.00 14.01 H new ATOM 0 HD2 TYR A 16 13.718 -7.583 -3.615 1.00 3.43 H new ATOM 0 HE1 TYR A 16 13.114 -2.859 -2.381 1.00 62.44 H new ATOM 0 HE2 TYR A 16 15.575 -5.999 -3.883 1.00 70.13 H new ATOM 0 HH TYR A 16 16.276 -3.917 -3.660 1.00 25.44 H new ATOM 229 N ARG A 17 8.287 -8.304 -4.630 1.00 35.44 N ATOM 230 CA ARG A 17 7.255 -9.335 -4.597 1.00 41.10 C ATOM 231 C ARG A 17 6.929 -9.822 -6.006 1.00 53.21 C ATOM 232 O ARG A 17 5.911 -9.456 -6.595 1.00 50.32 O ATOM 233 CB ARG A 17 5.990 -8.799 -3.924 1.00 62.34 C ATOM 234 CG ARG A 17 5.852 -9.215 -2.469 1.00 41.33 C ATOM 235 CD ARG A 17 4.642 -8.564 -1.817 1.00 22.12 C ATOM 236 NE ARG A 17 4.169 -9.323 -0.662 1.00 14.22 N ATOM 237 CZ ARG A 17 3.389 -10.394 -0.755 1.00 23.30 C ATOM 238 NH1 ARG A 17 2.998 -10.831 -1.944 1.00 74.11 N ATOM 239 NH2 ARG A 17 3.001 -11.031 0.342 1.00 13.10 N ATOM 0 H ARG A 17 8.288 -7.735 -5.477 1.00 35.44 H new ATOM 0 HA ARG A 17 7.635 -10.177 -4.019 1.00 41.10 H new ATOM 0 HB2 ARG A 17 5.990 -7.711 -3.984 1.00 62.34 H new ATOM 0 HB3 ARG A 17 5.118 -9.148 -4.477 1.00 62.34 H new ATOM 0 HG2 ARG A 17 5.761 -10.299 -2.406 1.00 41.33 H new ATOM 0 HG3 ARG A 17 6.754 -8.938 -1.923 1.00 41.33 H new ATOM 0 HD2 ARG A 17 4.899 -7.552 -1.505 1.00 22.12 H new ATOM 0 HD3 ARG A 17 3.838 -8.478 -2.548 1.00 22.12 H new ATOM 0 HE ARG A 17 4.453 -9.013 0.267 1.00 14.22 H new ATOM 0 HH11 ARG A 17 3.296 -10.345 -2.789 1.00 74.11 H new ATOM 0 HH12 ARG A 17 2.399 -11.654 -2.013 1.00 74.11 H new ATOM 0 HH21 ARG A 17 3.302 -10.698 1.258 1.00 13.10 H new ATOM 0 HH22 ARG A 17 2.402 -11.853 0.269 1.00 13.10 H new ATOM 253 N PRO A 18 7.811 -10.667 -6.560 1.00 13.42 N ATOM 254 CA PRO A 18 7.637 -11.221 -7.906 1.00 22.43 C ATOM 255 C PRO A 18 6.487 -12.221 -7.976 1.00 72.13 C ATOM 256 O PRO A 18 6.103 -12.663 -9.059 1.00 41.14 O ATOM 257 CB PRO A 18 8.971 -11.923 -8.174 1.00 52.32 C ATOM 258 CG PRO A 18 9.506 -12.252 -6.824 1.00 12.35 C ATOM 259 CD PRO A 18 9.044 -11.146 -5.914 1.00 44.45 C ATOM 0 HA PRO A 18 7.390 -10.450 -8.636 1.00 22.43 H new ATOM 0 HB2 PRO A 18 8.831 -12.822 -8.774 1.00 52.32 H new ATOM 0 HB3 PRO A 18 9.655 -11.276 -8.724 1.00 52.32 H new ATOM 0 HG2 PRO A 18 9.136 -13.219 -6.482 1.00 12.35 H new ATOM 0 HG3 PRO A 18 10.594 -12.315 -6.840 1.00 12.35 H new ATOM 0 HD2 PRO A 18 8.854 -11.509 -4.904 1.00 44.45 H new ATOM 0 HD3 PRO A 18 9.789 -10.354 -5.833 1.00 44.45 H new ATOM 267 N SER A 19 5.941 -12.571 -6.817 1.00 0.24 N ATOM 268 CA SER A 19 4.837 -13.520 -6.748 1.00 75.51 C ATOM 269 C SER A 19 3.638 -12.909 -6.027 1.00 45.25 C ATOM 270 O SER A 19 3.620 -12.812 -4.800 1.00 23.25 O ATOM 271 CB SER A 19 5.279 -14.799 -6.032 1.00 54.20 C ATOM 272 OG SER A 19 6.536 -15.241 -6.510 1.00 23.33 O ATOM 0 H SER A 19 6.245 -12.211 -5.912 1.00 0.24 H new ATOM 0 HA SER A 19 4.539 -13.767 -7.767 1.00 75.51 H new ATOM 0 HB2 SER A 19 5.338 -14.617 -4.959 1.00 54.20 H new ATOM 0 HB3 SER A 19 4.534 -15.580 -6.183 1.00 54.20 H new ATOM 0 HG SER A 19 6.797 -16.058 -6.036 1.00 23.33 H new ATOM 278 N CYS A 20 2.639 -12.498 -6.800 1.00 11.24 N ATOM 279 CA CYS A 20 1.436 -11.894 -6.238 1.00 21.20 C ATOM 280 C CYS A 20 0.784 -12.827 -5.222 1.00 73.11 C ATOM 281 O CYS A 20 0.935 -14.048 -5.275 1.00 65.03 O ATOM 282 CB CYS A 20 0.441 -11.558 -7.351 1.00 71.30 C ATOM 283 SG CYS A 20 1.077 -10.381 -8.586 1.00 43.40 S ATOM 0 H CYS A 20 2.638 -12.572 -7.817 1.00 11.24 H new ATOM 0 HA CYS A 20 1.724 -10.975 -5.728 1.00 21.20 H new ATOM 0 HB2 CYS A 20 0.154 -12.480 -7.857 1.00 71.30 H new ATOM 0 HB3 CYS A 20 -0.463 -11.145 -6.903 1.00 71.30 H new ATOM 288 N PRO A 21 0.039 -12.241 -4.273 1.00 75.00 N ATOM 289 CA PRO A 21 -0.653 -13.000 -3.227 1.00 40.13 C ATOM 290 C PRO A 21 -1.819 -13.815 -3.777 1.00 0.11 C ATOM 291 O PRO A 21 -2.433 -13.444 -4.778 1.00 13.34 O ATOM 292 CB PRO A 21 -1.161 -11.913 -2.277 1.00 55.33 C ATOM 293 CG PRO A 21 -1.285 -10.695 -3.126 1.00 74.20 C ATOM 294 CD PRO A 21 -0.187 -10.791 -4.150 1.00 34.10 C ATOM 0 HA PRO A 21 0.003 -13.729 -2.751 1.00 40.13 H new ATOM 0 HB2 PRO A 21 -2.120 -12.188 -1.837 1.00 55.33 H new ATOM 0 HB3 PRO A 21 -0.467 -11.752 -1.452 1.00 55.33 H new ATOM 0 HG2 PRO A 21 -2.263 -10.651 -3.605 1.00 74.20 H new ATOM 0 HG3 PRO A 21 -1.183 -9.790 -2.527 1.00 74.20 H new ATOM 0 HD2 PRO A 21 -0.484 -10.349 -5.101 1.00 34.10 H new ATOM 0 HD3 PRO A 21 0.713 -10.270 -3.824 1.00 34.10 H new ATOM 302 N THR A 22 -2.119 -14.930 -3.118 1.00 1.34 N ATOM 303 CA THR A 22 -3.211 -15.798 -3.540 1.00 50.42 C ATOM 304 C THR A 22 -4.532 -15.363 -2.917 1.00 21.04 C ATOM 305 O THR A 22 -5.604 -15.638 -3.456 1.00 52.14 O ATOM 306 CB THR A 22 -2.939 -17.266 -3.165 1.00 65.22 C ATOM 307 OG1 THR A 22 -1.574 -17.599 -3.446 1.00 11.42 O ATOM 308 CG2 THR A 22 -3.860 -18.201 -3.933 1.00 33.15 C ATOM 0 H THR A 22 -1.620 -15.253 -2.289 1.00 1.34 H new ATOM 0 HA THR A 22 -3.279 -15.714 -4.625 1.00 50.42 H new ATOM 0 HB THR A 22 -3.131 -17.386 -2.099 1.00 65.22 H new ATOM 0 HG1 THR A 22 -1.409 -18.534 -3.203 1.00 11.42 H new ATOM 0 HG21 THR A 22 -3.649 -19.232 -3.651 1.00 33.15 H new ATOM 0 HG22 THR A 22 -4.898 -17.965 -3.696 1.00 33.15 H new ATOM 0 HG23 THR A 22 -3.695 -18.076 -5.003 1.00 33.15 H new ATOM 316 N ASP A 23 -4.448 -14.683 -1.779 1.00 33.42 N ATOM 317 CA ASP A 23 -5.639 -14.209 -1.082 1.00 52.21 C ATOM 318 C ASP A 23 -6.368 -13.155 -1.909 1.00 51.43 C ATOM 319 O ASP A 23 -7.575 -12.962 -1.763 1.00 33.25 O ATOM 320 CB ASP A 23 -5.261 -13.632 0.283 1.00 42.21 C ATOM 321 CG ASP A 23 -6.453 -13.517 1.213 1.00 63.12 C ATOM 322 OD1 ASP A 23 -7.324 -14.411 1.173 1.00 11.45 O ATOM 323 OD2 ASP A 23 -6.515 -12.534 1.980 1.00 1.32 O ATOM 0 H ASP A 23 -3.568 -14.447 -1.319 1.00 33.42 H new ATOM 0 HA ASP A 23 -6.307 -15.058 -0.937 1.00 52.21 H new ATOM 0 HB2 ASP A 23 -4.503 -14.265 0.745 1.00 42.21 H new ATOM 0 HB3 ASP A 23 -4.814 -12.647 0.147 1.00 42.21 H new ATOM 328 N ARG A 24 -5.628 -12.475 -2.778 1.00 43.40 N ATOM 329 CA ARG A 24 -6.204 -11.438 -3.627 1.00 65.40 C ATOM 330 C ARG A 24 -6.698 -12.027 -4.944 1.00 70.32 C ATOM 331 O ARG A 24 -6.575 -13.227 -5.184 1.00 71.45 O ATOM 332 CB ARG A 24 -5.172 -10.342 -3.902 1.00 1.13 C ATOM 333 CG ARG A 24 -4.631 -9.685 -2.642 1.00 14.15 C ATOM 334 CD ARG A 24 -5.501 -8.515 -2.207 1.00 25.21 C ATOM 335 NE ARG A 24 -6.727 -8.959 -1.551 1.00 1.42 N ATOM 336 CZ ARG A 24 -6.768 -9.431 -0.311 1.00 23.04 C ATOM 337 NH1 ARG A 24 -5.654 -9.520 0.405 1.00 33.05 N ATOM 338 NH2 ARG A 24 -7.923 -9.815 0.218 1.00 61.44 N ATOM 0 H ARG A 24 -4.628 -12.623 -2.913 1.00 43.40 H new ATOM 0 HA ARG A 24 -7.054 -11.004 -3.101 1.00 65.40 H new ATOM 0 HB2 ARG A 24 -4.342 -10.769 -4.464 1.00 1.13 H new ATOM 0 HB3 ARG A 24 -5.625 -9.578 -4.534 1.00 1.13 H new ATOM 0 HG2 ARG A 24 -4.581 -10.421 -1.839 1.00 14.15 H new ATOM 0 HG3 ARG A 24 -3.613 -9.337 -2.820 1.00 14.15 H new ATOM 0 HD2 ARG A 24 -4.937 -7.877 -1.527 1.00 25.21 H new ATOM 0 HD3 ARG A 24 -5.754 -7.909 -3.077 1.00 25.21 H new ATOM 0 HE ARG A 24 -7.601 -8.904 -2.074 1.00 1.42 H new ATOM 0 HH11 ARG A 24 -4.764 -9.225 0.003 1.00 33.05 H new ATOM 0 HH12 ARG A 24 -5.688 -9.883 1.358 1.00 33.05 H new ATOM 0 HH21 ARG A 24 -8.782 -9.748 -0.328 1.00 61.44 H new ATOM 0 HH22 ARG A 24 -7.952 -10.177 1.171 1.00 61.44 H new ATOM 352 N GLY A 25 -7.259 -11.173 -5.795 1.00 63.11 N ATOM 353 CA GLY A 25 -7.764 -11.628 -7.077 1.00 73.04 C ATOM 354 C GLY A 25 -7.090 -10.935 -8.245 1.00 63.21 C ATOM 355 O GLY A 25 -7.740 -10.228 -9.016 1.00 54.00 O ATOM 0 H GLY A 25 -7.373 -10.175 -5.619 1.00 63.11 H new ATOM 0 HA2 GLY A 25 -7.614 -12.704 -7.162 1.00 73.04 H new ATOM 0 HA3 GLY A 25 -8.838 -11.451 -7.124 1.00 73.04 H new ATOM 359 N TYR A 26 -5.783 -11.136 -8.376 1.00 14.52 N ATOM 360 CA TYR A 26 -5.020 -10.521 -9.455 1.00 42.44 C ATOM 361 C TYR A 26 -4.936 -11.451 -10.662 1.00 32.21 C ATOM 362 O TYR A 26 -4.765 -12.662 -10.517 1.00 64.01 O ATOM 363 CB TYR A 26 -3.612 -10.164 -8.974 1.00 55.54 C ATOM 364 CG TYR A 26 -3.598 -9.204 -7.806 1.00 11.12 C ATOM 365 CD1 TYR A 26 -4.269 -7.989 -7.870 1.00 62.41 C ATOM 366 CD2 TYR A 26 -2.914 -9.513 -6.636 1.00 40.01 C ATOM 367 CE1 TYR A 26 -4.257 -7.109 -6.805 1.00 52.25 C ATOM 368 CE2 TYR A 26 -2.898 -8.640 -5.565 1.00 74.45 C ATOM 369 CZ TYR A 26 -3.571 -7.440 -5.656 1.00 11.23 C ATOM 370 OH TYR A 26 -3.558 -6.566 -4.592 1.00 65.31 O ATOM 0 H TYR A 26 -5.230 -11.720 -7.748 1.00 14.52 H new ATOM 0 HA TYR A 26 -5.536 -9.609 -9.756 1.00 42.44 H new ATOM 0 HB2 TYR A 26 -3.092 -11.078 -8.689 1.00 55.54 H new ATOM 0 HB3 TYR A 26 -3.055 -9.725 -9.801 1.00 55.54 H new ATOM 0 HD1 TYR A 26 -4.809 -7.728 -8.768 1.00 62.41 H new ATOM 0 HD2 TYR A 26 -2.386 -10.452 -6.563 1.00 40.01 H new ATOM 0 HE1 TYR A 26 -4.782 -6.168 -6.872 1.00 52.25 H new ATOM 0 HE2 TYR A 26 -2.362 -8.896 -4.663 1.00 74.45 H new ATOM 0 HH TYR A 26 -3.801 -7.045 -3.772 1.00 65.31 H new ATOM 380 N THR A 27 -5.057 -10.877 -11.854 1.00 55.13 N ATOM 381 CA THR A 27 -4.997 -11.652 -13.087 1.00 21.41 C ATOM 382 C THR A 27 -3.616 -11.560 -13.726 1.00 14.03 C ATOM 383 O THR A 27 -2.994 -12.577 -14.031 1.00 5.34 O ATOM 384 CB THR A 27 -6.053 -11.178 -14.102 1.00 53.40 C ATOM 385 OG1 THR A 27 -5.797 -9.820 -14.478 1.00 3.45 O ATOM 386 CG2 THR A 27 -7.454 -11.292 -13.519 1.00 63.12 C ATOM 0 H THR A 27 -5.197 -9.876 -11.992 1.00 55.13 H new ATOM 0 HA THR A 27 -5.203 -12.688 -12.819 1.00 21.41 H new ATOM 0 HB THR A 27 -5.990 -11.817 -14.983 1.00 53.40 H new ATOM 0 HG1 THR A 27 -6.472 -9.527 -15.125 1.00 3.45 H new ATOM 0 HG21 THR A 27 -8.183 -10.951 -14.254 1.00 63.12 H new ATOM 0 HG22 THR A 27 -7.657 -12.331 -13.261 1.00 63.12 H new ATOM 0 HG23 THR A 27 -7.527 -10.675 -12.623 1.00 63.12 H new ATOM 394 N GLY A 28 -3.142 -10.335 -13.926 1.00 1.21 N ATOM 395 CA GLY A 28 -1.837 -10.133 -14.528 1.00 25.32 C ATOM 396 C GLY A 28 -0.943 -9.240 -13.689 1.00 62.44 C ATOM 397 O GLY A 28 -1.422 -8.510 -12.822 1.00 60.22 O ATOM 0 H GLY A 28 -3.638 -9.478 -13.682 1.00 1.21 H new ATOM 0 HA2 GLY A 28 -1.352 -11.099 -14.668 1.00 25.32 H new ATOM 0 HA3 GLY A 28 -1.961 -9.692 -15.517 1.00 25.32 H new ATOM 401 N SER A 29 0.359 -9.301 -13.947 1.00 45.32 N ATOM 402 CA SER A 29 1.323 -8.496 -13.206 1.00 3.22 C ATOM 403 C SER A 29 2.497 -8.097 -14.096 1.00 11.51 C ATOM 404 O SER A 29 2.920 -8.859 -14.964 1.00 41.32 O ATOM 405 CB SER A 29 1.833 -9.267 -11.986 1.00 13.11 C ATOM 406 OG SER A 29 2.879 -10.153 -12.345 1.00 35.45 O ATOM 0 H SER A 29 0.771 -9.899 -14.663 1.00 45.32 H new ATOM 0 HA SER A 29 0.819 -7.590 -12.870 1.00 3.22 H new ATOM 0 HB2 SER A 29 2.189 -8.566 -11.231 1.00 13.11 H new ATOM 0 HB3 SER A 29 1.013 -9.829 -11.538 1.00 13.11 H new ATOM 0 HG SER A 29 3.189 -10.633 -11.549 1.00 35.45 H new ATOM 412 N CYS A 30 3.018 -6.894 -13.872 1.00 70.11 N ATOM 413 CA CYS A 30 4.141 -6.391 -14.652 1.00 44.13 C ATOM 414 C CYS A 30 5.334 -6.082 -13.751 1.00 44.34 C ATOM 415 O CYS A 30 5.203 -5.374 -12.753 1.00 21.31 O ATOM 416 CB CYS A 30 3.731 -5.135 -15.424 1.00 64.53 C ATOM 417 SG CYS A 30 2.147 -5.290 -16.310 1.00 2.13 S ATOM 0 H CYS A 30 2.680 -6.251 -13.157 1.00 70.11 H new ATOM 0 HA CYS A 30 4.435 -7.165 -15.361 1.00 44.13 H new ATOM 0 HB2 CYS A 30 3.665 -4.299 -14.728 1.00 64.53 H new ATOM 0 HB3 CYS A 30 4.514 -4.891 -16.142 1.00 64.53 H new ATOM 422 N ARG A 31 6.496 -6.616 -14.113 1.00 61.21 N ATOM 423 CA ARG A 31 7.711 -6.398 -13.338 1.00 62.11 C ATOM 424 C ARG A 31 7.965 -4.907 -13.133 1.00 2.24 C ATOM 425 O ARG A 31 7.804 -4.107 -14.055 1.00 75.42 O ATOM 426 CB ARG A 31 8.910 -7.039 -14.039 1.00 2.33 C ATOM 427 CG ARG A 31 9.119 -8.499 -13.675 1.00 32.42 C ATOM 428 CD ARG A 31 10.547 -8.944 -13.948 1.00 43.33 C ATOM 429 NE ARG A 31 10.824 -10.268 -13.399 1.00 74.33 N ATOM 430 CZ ARG A 31 12.049 -10.757 -13.242 1.00 33.50 C ATOM 431 NH1 ARG A 31 13.105 -10.036 -13.590 1.00 74.14 N ATOM 432 NH2 ARG A 31 12.219 -11.972 -12.735 1.00 70.12 N ATOM 0 H ARG A 31 6.621 -7.203 -14.938 1.00 61.21 H new ATOM 0 HA ARG A 31 7.578 -6.864 -12.362 1.00 62.11 H new ATOM 0 HB2 ARG A 31 8.775 -6.958 -15.118 1.00 2.33 H new ATOM 0 HB3 ARG A 31 9.810 -6.478 -13.787 1.00 2.33 H new ATOM 0 HG2 ARG A 31 8.886 -8.649 -12.621 1.00 32.42 H new ATOM 0 HG3 ARG A 31 8.428 -9.120 -14.246 1.00 32.42 H new ATOM 0 HD2 ARG A 31 10.724 -8.954 -15.024 1.00 43.33 H new ATOM 0 HD3 ARG A 31 11.240 -8.221 -13.517 1.00 43.33 H new ATOM 0 HE ARG A 31 10.034 -10.849 -13.121 1.00 74.33 H new ATOM 0 HH11 ARG A 31 12.979 -9.102 -13.980 1.00 74.14 H new ATOM 0 HH12 ARG A 31 14.044 -10.415 -13.468 1.00 74.14 H new ATOM 0 HH21 ARG A 31 11.409 -12.530 -12.466 1.00 70.12 H new ATOM 0 HH22 ARG A 31 13.160 -12.347 -12.615 1.00 70.12 H new ATOM 446 N TYR A 32 8.363 -4.542 -11.919 1.00 51.04 N ATOM 447 CA TYR A 32 8.637 -3.148 -11.593 1.00 12.31 C ATOM 448 C TYR A 32 10.136 -2.906 -11.450 1.00 5.33 C ATOM 449 O TYR A 32 10.931 -3.845 -11.451 1.00 60.25 O ATOM 450 CB TYR A 32 7.920 -2.754 -10.300 1.00 24.43 C ATOM 451 CG TYR A 32 7.531 -1.295 -10.242 1.00 4.42 C ATOM 452 CD1 TYR A 32 6.472 -0.807 -10.997 1.00 52.40 C ATOM 453 CD2 TYR A 32 8.222 -0.403 -9.431 1.00 2.23 C ATOM 454 CE1 TYR A 32 6.114 0.526 -10.948 1.00 40.20 C ATOM 455 CE2 TYR A 32 7.870 0.932 -9.375 1.00 4.03 C ATOM 456 CZ TYR A 32 6.816 1.392 -10.136 1.00 32.02 C ATOM 457 OH TYR A 32 6.462 2.720 -10.083 1.00 31.22 O ATOM 0 H TYR A 32 8.503 -5.192 -11.145 1.00 51.04 H new ATOM 0 HA TYR A 32 8.264 -2.531 -12.410 1.00 12.31 H new ATOM 0 HB2 TYR A 32 7.024 -3.365 -10.191 1.00 24.43 H new ATOM 0 HB3 TYR A 32 8.566 -2.983 -9.452 1.00 24.43 H new ATOM 0 HD1 TYR A 32 5.919 -1.482 -11.633 1.00 52.40 H new ATOM 0 HD2 TYR A 32 9.049 -0.759 -8.834 1.00 2.23 H new ATOM 0 HE1 TYR A 32 5.288 0.888 -11.543 1.00 40.20 H new ATOM 0 HE2 TYR A 32 8.417 1.612 -8.739 1.00 4.03 H new ATOM 0 HH TYR A 32 7.056 3.192 -9.463 1.00 31.22 H new ATOM 467 N PHE A 33 10.515 -1.637 -11.326 1.00 34.40 N ATOM 468 CA PHE A 33 11.918 -1.270 -11.183 1.00 3.51 C ATOM 469 C PHE A 33 12.553 -1.996 -10.000 1.00 14.40 C ATOM 470 O PHE A 33 13.581 -2.659 -10.143 1.00 22.03 O ATOM 471 CB PHE A 33 12.055 0.244 -11.000 1.00 22.45 C ATOM 472 CG PHE A 33 13.373 0.787 -11.471 1.00 3.24 C ATOM 473 CD1 PHE A 33 14.478 0.784 -10.634 1.00 14.34 C ATOM 474 CD2 PHE A 33 13.508 1.302 -12.750 1.00 22.42 C ATOM 475 CE1 PHE A 33 15.692 1.286 -11.065 1.00 33.32 C ATOM 476 CE2 PHE A 33 14.719 1.804 -13.187 1.00 3.11 C ATOM 477 CZ PHE A 33 15.814 1.795 -12.343 1.00 15.20 C ATOM 0 H PHE A 33 9.870 -0.847 -11.322 1.00 34.40 H new ATOM 0 HA PHE A 33 12.440 -1.568 -12.092 1.00 3.51 H new ATOM 0 HB2 PHE A 33 11.251 0.742 -11.542 1.00 22.45 H new ATOM 0 HB3 PHE A 33 11.927 0.488 -9.945 1.00 22.45 H new ATOM 0 HD1 PHE A 33 14.390 0.385 -9.634 1.00 14.34 H new ATOM 0 HD2 PHE A 33 12.656 1.311 -13.414 1.00 22.42 H new ATOM 0 HE1 PHE A 33 16.545 1.280 -10.402 1.00 33.32 H new ATOM 0 HE2 PHE A 33 14.810 2.203 -14.187 1.00 3.11 H new ATOM 0 HZ PHE A 33 16.762 2.185 -12.682 1.00 15.20 H new ATOM 487 N LEU A 34 11.934 -1.866 -8.833 1.00 35.34 N ATOM 488 CA LEU A 34 12.437 -2.509 -7.624 1.00 32.42 C ATOM 489 C LEU A 34 11.629 -3.762 -7.297 1.00 3.31 C ATOM 490 O LEU A 34 12.192 -4.819 -7.019 1.00 34.31 O ATOM 491 CB LEU A 34 12.386 -1.535 -6.445 1.00 42.13 C ATOM 492 CG LEU A 34 13.618 -0.649 -6.255 1.00 25.03 C ATOM 493 CD1 LEU A 34 13.231 0.674 -5.613 1.00 1.13 C ATOM 494 CD2 LEU A 34 14.664 -1.365 -5.412 1.00 42.04 C ATOM 0 H LEU A 34 11.082 -1.321 -8.697 1.00 35.34 H new ATOM 0 HA LEU A 34 13.472 -2.801 -7.802 1.00 32.42 H new ATOM 0 HB2 LEU A 34 11.515 -0.891 -6.568 1.00 42.13 H new ATOM 0 HB3 LEU A 34 12.231 -2.109 -5.531 1.00 42.13 H new ATOM 0 HG LEU A 34 14.047 -0.442 -7.235 1.00 25.03 H new ATOM 0 HD11 LEU A 34 14.121 1.291 -5.486 1.00 1.13 H new ATOM 0 HD12 LEU A 34 12.517 1.194 -6.252 1.00 1.13 H new ATOM 0 HD13 LEU A 34 12.777 0.487 -4.640 1.00 1.13 H new ATOM 0 HD21 LEU A 34 15.534 -0.720 -5.287 1.00 42.04 H new ATOM 0 HD22 LEU A 34 14.244 -1.601 -4.434 1.00 42.04 H new ATOM 0 HD23 LEU A 34 14.964 -2.287 -5.910 1.00 42.04 H new ATOM 506 N GLY A 35 10.306 -3.634 -7.334 1.00 42.52 N ATOM 507 CA GLY A 35 9.444 -4.763 -7.042 1.00 54.14 C ATOM 508 C GLY A 35 8.626 -5.194 -8.244 1.00 11.01 C ATOM 509 O GLY A 35 9.158 -5.347 -9.344 1.00 60.23 O ATOM 0 H GLY A 35 9.817 -2.768 -7.561 1.00 42.52 H new ATOM 0 HA2 GLY A 35 10.051 -5.601 -6.700 1.00 54.14 H new ATOM 0 HA3 GLY A 35 8.772 -4.502 -6.224 1.00 54.14 H new ATOM 513 N THR A 36 7.328 -5.393 -8.035 1.00 11.41 N ATOM 514 CA THR A 36 6.436 -5.812 -9.109 1.00 1.35 C ATOM 515 C THR A 36 5.061 -5.172 -8.961 1.00 74.41 C ATOM 516 O THR A 36 4.683 -4.727 -7.877 1.00 23.13 O ATOM 517 CB THR A 36 6.277 -7.343 -9.141 1.00 0.21 C ATOM 518 OG1 THR A 36 7.530 -7.972 -8.850 1.00 41.15 O ATOM 519 CG2 THR A 36 5.775 -7.807 -10.500 1.00 55.21 C ATOM 0 H THR A 36 6.871 -5.271 -7.131 1.00 11.41 H new ATOM 0 HA THR A 36 6.889 -5.482 -10.044 1.00 1.35 H new ATOM 0 HB THR A 36 5.545 -7.626 -8.385 1.00 0.21 H new ATOM 0 HG1 THR A 36 7.797 -8.534 -9.607 1.00 41.15 H new ATOM 0 HG21 THR A 36 5.671 -8.892 -10.498 1.00 55.21 H new ATOM 0 HG22 THR A 36 4.807 -7.350 -10.706 1.00 55.21 H new ATOM 0 HG23 THR A 36 6.487 -7.512 -11.271 1.00 55.21 H new ATOM 527 N CYS A 37 4.313 -5.129 -10.059 1.00 35.42 N ATOM 528 CA CYS A 37 2.977 -4.544 -10.053 1.00 62.23 C ATOM 529 C CYS A 37 1.916 -5.608 -10.322 1.00 1.03 C ATOM 530 O CYS A 37 1.909 -6.240 -11.378 1.00 44.54 O ATOM 531 CB CYS A 37 2.879 -3.434 -11.101 1.00 5.21 C ATOM 532 SG CYS A 37 1.305 -2.518 -11.068 1.00 11.32 S ATOM 0 H CYS A 37 4.610 -5.493 -10.965 1.00 35.42 H new ATOM 0 HA CYS A 37 2.798 -4.119 -9.065 1.00 62.23 H new ATOM 0 HB2 CYS A 37 3.699 -2.732 -10.949 1.00 5.21 H new ATOM 0 HB3 CYS A 37 3.012 -3.871 -12.091 1.00 5.21 H new ATOM 537 N CYS A 38 1.021 -5.799 -9.358 1.00 63.04 N ATOM 538 CA CYS A 38 -0.045 -6.785 -9.489 1.00 10.31 C ATOM 539 C CYS A 38 -1.368 -6.112 -9.841 1.00 51.34 C ATOM 540 O CYS A 38 -1.806 -5.184 -9.161 1.00 52.43 O ATOM 541 CB CYS A 38 -0.195 -7.580 -8.191 1.00 23.14 C ATOM 542 SG CYS A 38 1.266 -8.582 -7.760 1.00 35.12 S ATOM 0 H CYS A 38 1.013 -5.284 -8.478 1.00 63.04 H new ATOM 0 HA CYS A 38 0.222 -7.467 -10.296 1.00 10.31 H new ATOM 0 HB2 CYS A 38 -0.401 -6.887 -7.375 1.00 23.14 H new ATOM 0 HB3 CYS A 38 -1.060 -8.237 -8.278 1.00 23.14 H new ATOM 547 N THR A 39 -2.001 -6.587 -10.910 1.00 2.43 N ATOM 548 CA THR A 39 -3.273 -6.032 -11.354 1.00 42.41 C ATOM 549 C THR A 39 -4.347 -7.110 -11.431 1.00 31.24 C ATOM 550 O THR A 39 -4.057 -8.303 -11.526 1.00 33.13 O ATOM 551 CB THR A 39 -3.141 -5.356 -12.732 1.00 61.24 C ATOM 552 OG1 THR A 39 -2.177 -6.053 -13.529 1.00 62.02 O ATOM 553 CG2 THR A 39 -2.727 -3.900 -12.584 1.00 1.13 C ATOM 0 H THR A 39 -1.653 -7.355 -11.484 1.00 2.43 H new ATOM 0 HA THR A 39 -3.565 -5.284 -10.617 1.00 42.41 H new ATOM 0 HB THR A 39 -4.113 -5.392 -13.224 1.00 61.24 H new ATOM 0 HG1 THR A 39 -2.258 -7.017 -13.372 1.00 62.02 H new ATOM 0 HG21 THR A 39 -2.640 -3.444 -13.570 1.00 1.13 H new ATOM 0 HG22 THR A 39 -3.478 -3.366 -12.002 1.00 1.13 H new ATOM 0 HG23 THR A 39 -1.766 -3.845 -12.073 1.00 1.13 H new ATOM 561 N PRO A 40 -5.618 -6.685 -11.388 1.00 14.11 N ATOM 562 CA PRO A 40 -5.975 -5.267 -11.274 1.00 33.10 C ATOM 563 C PRO A 40 -5.635 -4.692 -9.904 1.00 21.21 C ATOM 564 O PRO A 40 -5.201 -5.415 -9.007 1.00 72.52 O ATOM 565 CB PRO A 40 -7.491 -5.265 -11.493 1.00 71.13 C ATOM 566 CG PRO A 40 -7.935 -6.628 -11.089 1.00 63.20 C ATOM 567 CD PRO A 40 -6.806 -7.555 -11.448 1.00 2.34 C ATOM 0 HA PRO A 40 -5.426 -4.650 -11.985 1.00 33.10 H new ATOM 0 HB2 PRO A 40 -7.977 -4.496 -10.892 1.00 71.13 H new ATOM 0 HB3 PRO A 40 -7.740 -5.060 -12.534 1.00 71.13 H new ATOM 0 HG2 PRO A 40 -8.148 -6.668 -10.021 1.00 63.20 H new ATOM 0 HG3 PRO A 40 -8.851 -6.910 -11.608 1.00 63.20 H new ATOM 0 HD2 PRO A 40 -6.731 -8.387 -10.748 1.00 2.34 H new ATOM 0 HD3 PRO A 40 -6.939 -7.985 -12.441 1.00 2.34 H new ATOM 575 N ALA A 41 -5.834 -3.387 -9.749 1.00 22.22 N ATOM 576 CA ALA A 41 -5.549 -2.716 -8.487 1.00 33.41 C ATOM 577 C ALA A 41 -6.597 -3.062 -7.434 1.00 10.54 C ATOM 578 O ALA A 41 -7.748 -2.636 -7.526 1.00 32.21 O ATOM 579 CB ALA A 41 -5.483 -1.210 -8.694 1.00 10.54 C ATOM 0 H ALA A 41 -6.191 -2.774 -10.482 1.00 22.22 H new ATOM 0 HA ALA A 41 -4.581 -3.065 -8.128 1.00 33.41 H new ATOM 0 HB1 ALA A 41 -5.270 -0.721 -7.743 1.00 10.54 H new ATOM 0 HB2 ALA A 41 -4.694 -0.975 -9.408 1.00 10.54 H new ATOM 0 HB3 ALA A 41 -6.438 -0.853 -9.079 1.00 10.54 H new ATOM 585 N ASP A 42 -6.189 -3.836 -6.433 1.00 15.21 N ATOM 586 CA ASP A 42 -7.093 -4.239 -5.361 1.00 52.25 C ATOM 587 C ASP A 42 -6.691 -3.591 -4.040 1.00 42.14 C ATOM 588 O ASP A 42 -7.535 -3.345 -3.176 1.00 43.13 O ATOM 589 CB ASP A 42 -7.099 -5.761 -5.216 1.00 14.33 C ATOM 590 CG ASP A 42 -8.246 -6.256 -4.355 1.00 41.15 C ATOM 591 OD1 ASP A 42 -8.178 -6.082 -3.122 1.00 31.35 O ATOM 592 OD2 ASP A 42 -9.210 -6.817 -4.917 1.00 51.21 O ATOM 0 H ASP A 42 -5.239 -4.196 -6.342 1.00 15.21 H new ATOM 0 HA ASP A 42 -8.097 -3.903 -5.619 1.00 52.25 H new ATOM 0 HB2 ASP A 42 -7.167 -6.217 -6.204 1.00 14.33 H new ATOM 0 HB3 ASP A 42 -6.154 -6.085 -4.779 1.00 14.33 H new