USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 280 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc=-0.00108 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) 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 -125:sc= -0.25 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0317 USER MOD Single : A 26 TYR OH : rot 150:sc= -0.4 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.292 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 -110:sc= -0.236 USER MOD Single : A 39 THR OG1 : rot 38:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.751 -0.577 -1.301 1.00 75.51 N ATOM 2 CA GLY A 1 1.968 0.195 -1.471 1.00 51.43 C ATOM 3 C GLY A 1 1.770 1.397 -2.374 1.00 0.03 C ATOM 4 O GLY A 1 0.905 2.237 -2.123 1.00 11.00 O ATOM 0 H1 GLY A 1 0.938 -1.387 -0.676 1.00 75.51 H new ATOM 0 H2 GLY A 1 0.015 0.024 -0.878 1.00 75.51 H new ATOM 0 H3 GLY A 1 0.426 -0.922 -2.227 1.00 75.51 H new ATOM 0 HA2 GLY A 1 2.321 0.531 -0.496 1.00 51.43 H new ATOM 0 HA3 GLY A 1 2.745 -0.445 -1.888 1.00 51.43 H new ATOM 8 N THR A 2 2.575 1.482 -3.429 1.00 22.43 N ATOM 9 CA THR A 2 2.486 2.591 -4.370 1.00 44.21 C ATOM 10 C THR A 2 1.593 2.238 -5.553 1.00 54.23 C ATOM 11 O THR A 2 1.270 1.071 -5.772 1.00 54.44 O ATOM 12 CB THR A 2 3.878 2.994 -4.895 1.00 40.34 C ATOM 13 OG1 THR A 2 4.867 2.766 -3.885 1.00 51.45 O ATOM 14 CG2 THR A 2 3.897 4.458 -5.309 1.00 73.44 C ATOM 0 H THR A 2 3.296 0.796 -3.653 1.00 22.43 H new ATOM 0 HA THR A 2 2.052 3.431 -3.828 1.00 44.21 H new ATOM 0 HB THR A 2 4.104 2.383 -5.769 1.00 40.34 H new ATOM 0 HG1 THR A 2 5.749 3.023 -4.227 1.00 51.45 H new ATOM 0 HG21 THR A 2 4.889 4.719 -5.676 1.00 73.44 H new ATOM 0 HG22 THR A 2 3.163 4.623 -6.098 1.00 73.44 H new ATOM 0 HG23 THR A 2 3.652 5.082 -4.450 1.00 73.44 H new ATOM 22 N ALA A 3 1.196 3.254 -6.312 1.00 74.20 N ATOM 23 CA ALA A 3 0.341 3.050 -7.475 1.00 73.30 C ATOM 24 C ALA A 3 1.170 2.840 -8.737 1.00 40.43 C ATOM 25 O ALA A 3 1.994 3.682 -9.099 1.00 34.51 O ATOM 26 CB ALA A 3 -0.602 4.231 -7.651 1.00 42.02 C ATOM 0 H ALA A 3 1.453 4.226 -6.142 1.00 74.20 H new ATOM 0 HA ALA A 3 -0.250 2.150 -7.306 1.00 73.30 H new ATOM 0 HB1 ALA A 3 -1.234 4.065 -8.523 1.00 42.02 H new ATOM 0 HB2 ALA A 3 -1.227 4.333 -6.764 1.00 42.02 H new ATOM 0 HB3 ALA A 3 -0.021 5.142 -7.792 1.00 42.02 H new ATOM 32 N CYS A 4 0.950 1.712 -9.404 1.00 75.13 N ATOM 33 CA CYS A 4 1.678 1.391 -10.625 1.00 33.42 C ATOM 34 C CYS A 4 0.718 1.192 -11.795 1.00 31.41 C ATOM 35 O CYS A 4 -0.496 1.115 -11.608 1.00 73.32 O ATOM 36 CB CYS A 4 2.522 0.130 -10.424 1.00 3.33 C ATOM 37 SG CYS A 4 1.607 -1.269 -9.700 1.00 22.04 S ATOM 0 H CYS A 4 0.273 1.005 -9.119 1.00 75.13 H new ATOM 0 HA CYS A 4 2.336 2.228 -10.856 1.00 33.42 H new ATOM 0 HB2 CYS A 4 2.932 -0.177 -11.386 1.00 3.33 H new ATOM 0 HB3 CYS A 4 3.367 0.370 -9.779 1.00 3.33 H new ATOM 42 N SER A 5 1.271 1.108 -13.000 1.00 42.34 N ATOM 43 CA SER A 5 0.464 0.922 -14.200 1.00 44.24 C ATOM 44 C SER A 5 1.088 -0.126 -15.116 1.00 61.34 C ATOM 45 O SER A 5 2.310 -0.198 -15.256 1.00 63.42 O ATOM 46 CB SER A 5 0.314 2.247 -14.951 1.00 24.24 C ATOM 47 OG SER A 5 0.755 3.335 -14.156 1.00 52.24 O ATOM 0 H SER A 5 2.275 1.166 -13.172 1.00 42.34 H new ATOM 0 HA SER A 5 -0.522 0.573 -13.894 1.00 44.24 H new ATOM 0 HB2 SER A 5 0.889 2.212 -15.876 1.00 24.24 H new ATOM 0 HB3 SER A 5 -0.729 2.395 -15.230 1.00 24.24 H new ATOM 0 HG SER A 5 0.651 4.170 -14.658 1.00 52.24 H new ATOM 53 N CYS A 6 0.241 -0.939 -15.739 1.00 14.32 N ATOM 54 CA CYS A 6 0.706 -1.984 -16.642 1.00 64.21 C ATOM 55 C CYS A 6 0.434 -1.608 -18.096 1.00 70.11 C ATOM 56 O CYS A 6 0.341 -2.475 -18.965 1.00 13.52 O ATOM 57 CB CYS A 6 0.025 -3.313 -16.311 1.00 32.33 C ATOM 58 SG CYS A 6 0.918 -4.322 -15.084 1.00 63.34 S ATOM 0 H CYS A 6 -0.773 -0.893 -15.634 1.00 14.32 H new ATOM 0 HA CYS A 6 1.782 -2.092 -16.509 1.00 64.21 H new ATOM 0 HB2 CYS A 6 -0.979 -3.111 -15.938 1.00 32.33 H new ATOM 0 HB3 CYS A 6 -0.086 -3.890 -17.229 1.00 32.33 H new ATOM 63 N GLY A 7 0.308 -0.310 -18.352 1.00 55.14 N ATOM 64 CA GLY A 7 0.048 0.158 -19.701 1.00 40.03 C ATOM 65 C GLY A 7 -1.212 0.996 -19.791 1.00 43.31 C ATOM 66 O GLY A 7 -1.150 2.196 -20.054 1.00 52.52 O ATOM 0 H GLY A 7 0.381 0.426 -17.650 1.00 55.14 H new ATOM 0 HA2 GLY A 7 0.897 0.746 -20.048 1.00 40.03 H new ATOM 0 HA3 GLY A 7 -0.041 -0.699 -20.369 1.00 40.03 H new ATOM 70 N ASN A 8 -2.360 0.361 -19.574 1.00 11.43 N ATOM 71 CA ASN A 8 -3.641 1.057 -19.635 1.00 21.34 C ATOM 72 C ASN A 8 -4.513 0.694 -18.436 1.00 12.13 C ATOM 73 O ASN A 8 -5.739 0.780 -18.500 1.00 11.40 O ATOM 74 CB ASN A 8 -4.371 0.713 -20.934 1.00 24.34 C ATOM 75 CG ASN A 8 -3.744 1.378 -22.143 1.00 52.45 C ATOM 76 OD1 ASN A 8 -2.727 0.919 -22.663 1.00 23.43 O ATOM 77 ND2 ASN A 8 -4.349 2.470 -22.597 1.00 75.24 N ATOM 0 H ASN A 8 -2.429 -0.633 -19.355 1.00 11.43 H new ATOM 0 HA ASN A 8 -3.446 2.129 -19.610 1.00 21.34 H new ATOM 0 HB2 ASN A 8 -4.367 -0.368 -21.074 1.00 24.34 H new ATOM 0 HB3 ASN A 8 -5.414 1.020 -20.854 1.00 24.34 H new ATOM 0 HD21 ASN A 8 -3.972 2.962 -23.407 1.00 75.24 H new ATOM 0 HD22 ASN A 8 -5.190 2.816 -22.136 1.00 75.24 H new ATOM 84 N SER A 9 -3.871 0.289 -17.344 1.00 54.23 N ATOM 85 CA SER A 9 -4.589 -0.089 -16.133 1.00 62.54 C ATOM 86 C SER A 9 -3.750 0.201 -14.892 1.00 70.53 C ATOM 87 O SER A 9 -2.520 0.229 -14.952 1.00 0.30 O ATOM 88 CB SER A 9 -4.959 -1.573 -16.177 1.00 30.43 C ATOM 89 OG SER A 9 -5.794 -1.923 -15.087 1.00 12.11 O ATOM 0 H SER A 9 -2.856 0.215 -17.274 1.00 54.23 H new ATOM 0 HA SER A 9 -5.502 0.504 -16.080 1.00 62.54 H new ATOM 0 HB2 SER A 9 -5.467 -1.797 -17.115 1.00 30.43 H new ATOM 0 HB3 SER A 9 -4.053 -2.178 -16.154 1.00 30.43 H new ATOM 0 HG SER A 9 -6.018 -2.876 -15.139 1.00 12.11 H new ATOM 95 N LYS A 10 -4.423 0.416 -13.767 1.00 32.12 N ATOM 96 CA LYS A 10 -3.742 0.703 -12.510 1.00 34.11 C ATOM 97 C LYS A 10 -3.621 -0.557 -11.658 1.00 4.34 C ATOM 98 O LYS A 10 -4.495 -1.420 -11.681 1.00 63.51 O ATOM 99 CB LYS A 10 -4.496 1.786 -11.734 1.00 30.40 C ATOM 100 CG LYS A 10 -4.673 3.079 -12.510 1.00 40.13 C ATOM 101 CD LYS A 10 -5.952 3.797 -12.114 1.00 52.12 C ATOM 102 CE LYS A 10 -7.125 3.361 -12.979 1.00 34.13 C ATOM 103 NZ LYS A 10 -8.433 3.714 -12.358 1.00 30.22 N ATOM 0 H LYS A 10 -5.441 0.397 -13.700 1.00 32.12 H new ATOM 0 HA LYS A 10 -2.739 1.062 -12.742 1.00 34.11 H new ATOM 0 HB2 LYS A 10 -5.477 1.403 -11.453 1.00 30.40 H new ATOM 0 HB3 LYS A 10 -3.960 1.998 -10.809 1.00 30.40 H new ATOM 0 HG2 LYS A 10 -3.818 3.731 -12.331 1.00 40.13 H new ATOM 0 HG3 LYS A 10 -4.692 2.863 -13.578 1.00 40.13 H new ATOM 0 HD2 LYS A 10 -6.175 3.594 -11.067 1.00 52.12 H new ATOM 0 HD3 LYS A 10 -5.810 4.874 -12.207 1.00 52.12 H new ATOM 0 HE2 LYS A 10 -7.049 3.833 -13.959 1.00 34.13 H new ATOM 0 HE3 LYS A 10 -7.078 2.284 -13.139 1.00 34.13 H new ATOM 0 HZ1 LYS A 10 -9.207 3.401 -12.978 1.00 30.22 H new ATOM 0 HZ2 LYS A 10 -8.517 3.244 -11.434 1.00 30.22 H new ATOM 0 HZ3 LYS A 10 -8.489 4.744 -12.228 1.00 30.22 H new ATOM 117 N GLY A 11 -2.528 -0.651 -10.905 1.00 34.44 N ATOM 118 CA GLY A 11 -2.313 -1.808 -10.054 1.00 65.01 C ATOM 119 C GLY A 11 -1.578 -1.458 -8.776 1.00 62.01 C ATOM 120 O GLY A 11 -1.249 -0.295 -8.539 1.00 22.20 O ATOM 0 H GLY A 11 -1.789 0.052 -10.869 1.00 34.44 H new ATOM 0 HA2 GLY A 11 -3.275 -2.256 -9.805 1.00 65.01 H new ATOM 0 HA3 GLY A 11 -1.744 -2.558 -10.603 1.00 65.01 H new ATOM 124 N ILE A 12 -1.320 -2.466 -7.950 1.00 1.45 N ATOM 125 CA ILE A 12 -0.619 -2.259 -6.688 1.00 11.44 C ATOM 126 C ILE A 12 0.848 -2.657 -6.802 1.00 51.24 C ATOM 127 O ILE A 12 1.169 -3.767 -7.229 1.00 1.42 O ATOM 128 CB ILE A 12 -1.270 -3.059 -5.544 1.00 25.22 C ATOM 129 CG1 ILE A 12 -2.734 -2.648 -5.372 1.00 64.11 C ATOM 130 CG2 ILE A 12 -0.500 -2.853 -4.249 1.00 22.31 C ATOM 131 CD1 ILE A 12 -2.917 -1.173 -5.091 1.00 64.23 C ATOM 0 H ILE A 12 -1.586 -3.434 -8.131 1.00 1.45 H new ATOM 0 HA ILE A 12 -0.687 -1.195 -6.460 1.00 11.44 H new ATOM 0 HB ILE A 12 -1.238 -4.119 -5.798 1.00 25.22 H new ATOM 0 HG12 ILE A 12 -3.285 -2.909 -6.276 1.00 64.11 H new ATOM 0 HG13 ILE A 12 -3.171 -3.222 -4.555 1.00 64.11 H new ATOM 0 HG21 ILE A 12 -0.972 -3.425 -3.450 1.00 22.31 H new ATOM 0 HG22 ILE A 12 0.528 -3.192 -4.379 1.00 22.31 H new ATOM 0 HG23 ILE A 12 -0.503 -1.795 -3.988 1.00 22.31 H new ATOM 0 HD11 ILE A 12 -3.979 -0.953 -4.980 1.00 64.23 H new ATOM 0 HD12 ILE A 12 -2.394 -0.910 -4.171 1.00 64.23 H new ATOM 0 HD13 ILE A 12 -2.510 -0.592 -5.918 1.00 64.23 H new ATOM 143 N TYR A 13 1.735 -1.746 -6.417 1.00 33.32 N ATOM 144 CA TYR A 13 3.169 -2.002 -6.475 1.00 73.55 C ATOM 145 C TYR A 13 3.655 -2.678 -5.197 1.00 62.54 C ATOM 146 O TYR A 13 3.555 -2.115 -4.108 1.00 62.21 O ATOM 147 CB TYR A 13 3.932 -0.695 -6.697 1.00 22.52 C ATOM 148 CG TYR A 13 5.418 -0.811 -6.439 1.00 51.03 C ATOM 149 CD1 TYR A 13 6.134 -1.919 -6.875 1.00 41.23 C ATOM 150 CD2 TYR A 13 6.104 0.186 -5.758 1.00 4.41 C ATOM 151 CE1 TYR A 13 7.492 -2.028 -6.641 1.00 31.21 C ATOM 152 CE2 TYR A 13 7.461 0.086 -5.521 1.00 1.04 C ATOM 153 CZ TYR A 13 8.150 -1.024 -5.964 1.00 3.24 C ATOM 154 OH TYR A 13 9.502 -1.129 -5.728 1.00 61.22 O ATOM 0 H TYR A 13 1.486 -0.823 -6.061 1.00 33.32 H new ATOM 0 HA TYR A 13 3.359 -2.673 -7.313 1.00 73.55 H new ATOM 0 HB2 TYR A 13 3.775 -0.362 -7.723 1.00 22.52 H new ATOM 0 HB3 TYR A 13 3.517 0.074 -6.045 1.00 22.52 H new ATOM 0 HD1 TYR A 13 5.621 -2.708 -7.405 1.00 41.23 H new ATOM 0 HD2 TYR A 13 5.567 1.055 -5.407 1.00 4.41 H new ATOM 0 HE1 TYR A 13 8.035 -2.895 -6.987 1.00 31.21 H new ATOM 0 HE2 TYR A 13 7.980 0.872 -4.992 1.00 1.04 H new ATOM 0 HH TYR A 13 9.675 -1.035 -4.768 1.00 61.22 H new ATOM 164 N TRP A 14 4.182 -3.888 -5.341 1.00 21.53 N ATOM 165 CA TRP A 14 4.685 -4.643 -4.198 1.00 32.33 C ATOM 166 C TRP A 14 6.210 -4.642 -4.174 1.00 53.40 C ATOM 167 O TRP A 14 6.856 -5.046 -5.141 1.00 33.14 O ATOM 168 CB TRP A 14 4.165 -6.080 -4.240 1.00 75.22 C ATOM 169 CG TRP A 14 2.669 -6.171 -4.235 1.00 15.12 C ATOM 170 CD1 TRP A 14 1.837 -6.062 -5.313 1.00 33.04 C ATOM 171 CD2 TRP A 14 1.827 -6.387 -3.097 1.00 3.52 C ATOM 172 NE1 TRP A 14 0.529 -6.197 -4.913 1.00 62.01 N ATOM 173 CE2 TRP A 14 0.497 -6.398 -3.558 1.00 53.12 C ATOM 174 CE3 TRP A 14 2.069 -6.572 -1.733 1.00 32.53 C ATOM 175 CZ2 TRP A 14 -0.586 -6.587 -2.704 1.00 32.35 C ATOM 176 CZ3 TRP A 14 0.993 -6.760 -0.886 1.00 11.20 C ATOM 177 CH2 TRP A 14 -0.321 -6.767 -1.372 1.00 64.23 C ATOM 0 H TRP A 14 4.272 -4.368 -6.237 1.00 21.53 H new ATOM 0 HA TRP A 14 4.325 -4.161 -3.289 1.00 32.33 H new ATOM 0 HB2 TRP A 14 4.549 -6.572 -5.134 1.00 75.22 H new ATOM 0 HB3 TRP A 14 4.558 -6.626 -3.382 1.00 75.22 H new ATOM 0 HD1 TRP A 14 2.160 -5.894 -6.330 1.00 33.04 H new ATOM 0 HE1 TRP A 14 -0.286 -6.154 -5.525 1.00 62.01 H new ATOM 0 HE3 TRP A 14 3.078 -6.568 -1.348 1.00 32.53 H new ATOM 0 HZ2 TRP A 14 -1.599 -6.592 -3.078 1.00 32.35 H new ATOM 0 HZ3 TRP A 14 1.168 -6.904 0.170 1.00 11.20 H new ATOM 0 HH2 TRP A 14 -1.140 -6.917 -0.684 1.00 64.23 H new ATOM 188 N PHE A 15 6.780 -4.186 -3.063 1.00 53.51 N ATOM 189 CA PHE A 15 8.229 -4.131 -2.914 1.00 15.14 C ATOM 190 C PHE A 15 8.813 -5.533 -2.768 1.00 21.11 C ATOM 191 O PHE A 15 8.580 -6.214 -1.769 1.00 11.34 O ATOM 192 CB PHE A 15 8.606 -3.281 -1.700 1.00 4.24 C ATOM 193 CG PHE A 15 8.451 -1.805 -1.931 1.00 10.42 C ATOM 194 CD1 PHE A 15 9.424 -1.089 -2.611 1.00 72.33 C ATOM 195 CD2 PHE A 15 7.332 -1.132 -1.468 1.00 14.35 C ATOM 196 CE1 PHE A 15 9.283 0.269 -2.824 1.00 23.25 C ATOM 197 CE2 PHE A 15 7.185 0.226 -1.677 1.00 1.53 C ATOM 198 CZ PHE A 15 8.162 0.928 -2.357 1.00 71.32 C ATOM 0 H PHE A 15 6.260 -3.849 -2.253 1.00 53.51 H new ATOM 0 HA PHE A 15 8.645 -3.674 -3.812 1.00 15.14 H new ATOM 0 HB2 PHE A 15 7.986 -3.575 -0.853 1.00 4.24 H new ATOM 0 HB3 PHE A 15 9.640 -3.491 -1.426 1.00 4.24 H new ATOM 0 HD1 PHE A 15 10.302 -1.599 -2.979 1.00 72.33 H new ATOM 0 HD2 PHE A 15 6.565 -1.676 -0.937 1.00 14.35 H new ATOM 0 HE1 PHE A 15 10.049 0.815 -3.355 1.00 23.25 H new ATOM 0 HE2 PHE A 15 6.308 0.738 -1.309 1.00 1.53 H new ATOM 0 HZ PHE A 15 8.050 1.989 -2.523 1.00 71.32 H new ATOM 208 N TYR A 16 9.572 -5.959 -3.771 1.00 41.44 N ATOM 209 CA TYR A 16 10.188 -7.280 -3.758 1.00 12.34 C ATOM 210 C TYR A 16 9.136 -8.369 -3.573 1.00 44.45 C ATOM 211 O TYR A 16 9.116 -9.062 -2.556 1.00 22.30 O ATOM 212 CB TYR A 16 11.231 -7.368 -2.643 1.00 14.34 C ATOM 213 CG TYR A 16 12.400 -6.428 -2.831 1.00 10.23 C ATOM 214 CD1 TYR A 16 12.267 -5.066 -2.586 1.00 10.10 C ATOM 215 CD2 TYR A 16 13.636 -6.900 -3.254 1.00 3.32 C ATOM 216 CE1 TYR A 16 13.332 -4.203 -2.756 1.00 63.03 C ATOM 217 CE2 TYR A 16 14.707 -6.044 -3.426 1.00 53.21 C ATOM 218 CZ TYR A 16 14.550 -4.696 -3.176 1.00 53.03 C ATOM 219 OH TYR A 16 15.613 -3.840 -3.348 1.00 20.14 O ATOM 0 H TYR A 16 9.776 -5.408 -4.605 1.00 41.44 H new ATOM 0 HA TYR A 16 10.679 -7.434 -4.719 1.00 12.34 H new ATOM 0 HB2 TYR A 16 10.750 -7.150 -1.689 1.00 14.34 H new ATOM 0 HB3 TYR A 16 11.604 -8.391 -2.586 1.00 14.34 H new ATOM 0 HD1 TYR A 16 11.315 -4.676 -2.257 1.00 10.10 H new ATOM 0 HD2 TYR A 16 13.762 -7.954 -3.452 1.00 3.32 H new ATOM 0 HE1 TYR A 16 13.212 -3.148 -2.561 1.00 63.03 H new ATOM 0 HE2 TYR A 16 15.662 -6.428 -3.754 1.00 53.21 H new ATOM 0 HH TYR A 16 16.397 -4.347 -3.646 1.00 20.14 H new ATOM 229 N ARG A 17 8.262 -8.514 -4.564 1.00 44.25 N ATOM 230 CA ARG A 17 7.207 -9.518 -4.512 1.00 41.43 C ATOM 231 C ARG A 17 6.843 -9.997 -5.915 1.00 15.40 C ATOM 232 O ARG A 17 5.829 -9.598 -6.490 1.00 22.02 O ATOM 233 CB ARG A 17 5.968 -8.949 -3.818 1.00 55.22 C ATOM 234 CG ARG A 17 5.851 -9.351 -2.357 1.00 11.24 C ATOM 235 CD ARG A 17 4.448 -9.104 -1.822 1.00 4.11 C ATOM 236 NE ARG A 17 4.131 -9.979 -0.696 1.00 0.42 N ATOM 237 CZ ARG A 17 2.891 -10.258 -0.309 1.00 54.43 C ATOM 238 NH1 ARG A 17 1.858 -9.734 -0.955 1.00 44.00 N ATOM 239 NH2 ARG A 17 2.682 -11.062 0.725 1.00 63.21 N ATOM 0 H ARG A 17 8.264 -7.948 -5.413 1.00 44.25 H new ATOM 0 HA ARG A 17 7.577 -10.370 -3.941 1.00 41.43 H new ATOM 0 HB2 ARG A 17 5.991 -7.861 -3.886 1.00 55.22 H new ATOM 0 HB3 ARG A 17 5.078 -9.283 -4.351 1.00 55.22 H new ATOM 0 HG2 ARG A 17 6.103 -10.406 -2.247 1.00 11.24 H new ATOM 0 HG3 ARG A 17 6.572 -8.788 -1.765 1.00 11.24 H new ATOM 0 HD2 ARG A 17 4.357 -8.064 -1.510 1.00 4.11 H new ATOM 0 HD3 ARG A 17 3.722 -9.262 -2.620 1.00 4.11 H new ATOM 0 HE ARG A 17 4.904 -10.399 -0.179 1.00 0.42 H new ATOM 0 HH11 ARG A 17 2.015 -9.115 -1.751 1.00 44.00 H new ATOM 0 HH12 ARG A 17 0.907 -9.950 -0.656 1.00 44.00 H new ATOM 0 HH21 ARG A 17 3.474 -11.467 1.224 1.00 63.21 H new ATOM 0 HH22 ARG A 17 1.729 -11.275 1.021 1.00 63.21 H new ATOM 253 N PRO A 18 7.688 -10.871 -6.480 1.00 31.43 N ATOM 254 CA PRO A 18 7.476 -11.423 -7.820 1.00 62.43 C ATOM 255 C PRO A 18 6.293 -12.384 -7.872 1.00 61.22 C ATOM 256 O PRO A 18 5.861 -12.795 -8.949 1.00 22.41 O ATOM 257 CB PRO A 18 8.782 -12.169 -8.107 1.00 44.54 C ATOM 258 CG PRO A 18 9.326 -12.513 -6.764 1.00 51.51 C ATOM 259 CD PRO A 18 8.915 -11.389 -5.852 1.00 22.13 C ATOM 0 HA PRO A 18 7.243 -10.646 -8.548 1.00 62.43 H new ATOM 0 HB2 PRO A 18 8.604 -13.064 -8.703 1.00 44.54 H new ATOM 0 HB3 PRO A 18 9.478 -11.546 -8.668 1.00 44.54 H new ATOM 0 HG2 PRO A 18 8.928 -13.465 -6.414 1.00 51.51 H new ATOM 0 HG3 PRO A 18 10.411 -12.613 -6.796 1.00 51.51 H new ATOM 0 HD2 PRO A 18 8.729 -11.742 -4.838 1.00 22.13 H new ATOM 0 HD3 PRO A 18 9.687 -10.622 -5.786 1.00 22.13 H new ATOM 267 N SER A 19 5.772 -12.737 -6.701 1.00 12.10 N ATOM 268 CA SER A 19 4.640 -13.652 -6.613 1.00 15.32 C ATOM 269 C SER A 19 3.468 -12.998 -5.888 1.00 11.04 C ATOM 270 O SER A 19 3.465 -12.888 -4.661 1.00 54.25 O ATOM 271 CB SER A 19 5.050 -14.936 -5.889 1.00 75.32 C ATOM 272 OG SER A 19 6.253 -15.461 -6.423 1.00 70.13 O ATOM 0 H SER A 19 6.116 -12.403 -5.800 1.00 12.10 H new ATOM 0 HA SER A 19 4.325 -13.900 -7.627 1.00 15.32 H new ATOM 0 HB2 SER A 19 5.179 -14.732 -4.826 1.00 75.32 H new ATOM 0 HB3 SER A 19 4.255 -15.677 -5.978 1.00 75.32 H new ATOM 0 HG SER A 19 6.494 -16.280 -5.942 1.00 70.13 H new ATOM 278 N CYS A 20 2.473 -12.564 -6.655 1.00 72.23 N ATOM 279 CA CYS A 20 1.294 -11.920 -6.088 1.00 63.41 C ATOM 280 C CYS A 20 0.602 -12.839 -5.084 1.00 41.15 C ATOM 281 O CYS A 20 0.707 -14.064 -5.151 1.00 51.12 O ATOM 282 CB CYS A 20 0.317 -11.531 -7.199 1.00 34.41 C ATOM 283 SG CYS A 20 1.006 -10.375 -8.425 1.00 41.24 S ATOM 0 H CYS A 20 2.460 -12.647 -7.672 1.00 72.23 H new ATOM 0 HA CYS A 20 1.617 -11.019 -5.566 1.00 63.41 H new ATOM 0 HB2 CYS A 20 -0.011 -12.435 -7.712 1.00 34.41 H new ATOM 0 HB3 CYS A 20 -0.568 -11.081 -6.749 1.00 34.41 H new ATOM 288 N PRO A 21 -0.122 -12.234 -4.132 1.00 22.42 N ATOM 289 CA PRO A 21 -0.846 -12.978 -3.096 1.00 50.01 C ATOM 290 C PRO A 21 -2.042 -13.739 -3.659 1.00 24.42 C ATOM 291 O PRO A 21 -2.681 -13.297 -4.613 1.00 45.42 O ATOM 292 CB PRO A 21 -1.315 -11.883 -2.136 1.00 2.52 C ATOM 293 CG PRO A 21 -1.388 -10.651 -2.971 1.00 43.01 C ATOM 294 CD PRO A 21 -0.291 -10.777 -3.992 1.00 63.50 C ATOM 0 HA PRO A 21 -0.220 -13.737 -2.626 1.00 50.01 H new ATOM 0 HB2 PRO A 21 -2.285 -12.126 -1.703 1.00 2.52 H new ATOM 0 HB3 PRO A 21 -0.618 -11.758 -1.307 1.00 2.52 H new ATOM 0 HG2 PRO A 21 -2.362 -10.564 -3.453 1.00 43.01 H new ATOM 0 HG3 PRO A 21 -1.253 -9.758 -2.361 1.00 43.01 H new ATOM 0 HD2 PRO A 21 -0.567 -10.312 -4.938 1.00 63.50 H new ATOM 0 HD3 PRO A 21 0.628 -10.296 -3.656 1.00 63.50 H new ATOM 302 N THR A 22 -2.338 -14.890 -3.062 1.00 15.31 N ATOM 303 CA THR A 22 -3.456 -15.714 -3.504 1.00 32.23 C ATOM 304 C THR A 22 -4.767 -15.240 -2.885 1.00 23.33 C ATOM 305 O THR A 22 -5.843 -15.464 -3.440 1.00 52.20 O ATOM 306 CB THR A 22 -3.238 -17.195 -3.144 1.00 62.54 C ATOM 307 OG1 THR A 22 -2.696 -17.305 -1.823 1.00 32.51 O ATOM 308 CG2 THR A 22 -2.299 -17.861 -4.140 1.00 1.01 C ATOM 0 H THR A 22 -1.819 -15.272 -2.271 1.00 15.31 H new ATOM 0 HA THR A 22 -3.513 -15.615 -4.588 1.00 32.23 H new ATOM 0 HB THR A 22 -4.203 -17.701 -3.183 1.00 62.54 H new ATOM 0 HG1 THR A 22 -2.562 -18.250 -1.602 1.00 32.51 H new ATOM 0 HG21 THR A 22 -2.160 -18.907 -3.866 1.00 1.01 H new ATOM 0 HG22 THR A 22 -2.728 -17.802 -5.140 1.00 1.01 H new ATOM 0 HG23 THR A 22 -1.335 -17.351 -4.128 1.00 1.01 H new ATOM 316 N ASP A 23 -4.670 -14.586 -1.732 1.00 62.12 N ATOM 317 CA ASP A 23 -5.847 -14.080 -1.039 1.00 74.41 C ATOM 318 C ASP A 23 -6.548 -13.009 -1.869 1.00 53.31 C ATOM 319 O ASP A 23 -7.752 -12.791 -1.730 1.00 54.52 O ATOM 320 CB ASP A 23 -5.457 -13.510 0.326 1.00 63.43 C ATOM 321 CG ASP A 23 -5.288 -14.590 1.377 1.00 31.12 C ATOM 322 OD1 ASP A 23 -5.095 -15.764 0.997 1.00 41.14 O ATOM 323 OD2 ASP A 23 -5.348 -14.261 2.579 1.00 13.13 O ATOM 0 H ASP A 23 -3.787 -14.394 -1.258 1.00 62.12 H new ATOM 0 HA ASP A 23 -6.537 -14.911 -0.893 1.00 74.41 H new ATOM 0 HB2 ASP A 23 -4.526 -12.951 0.231 1.00 63.43 H new ATOM 0 HB3 ASP A 23 -6.221 -12.804 0.654 1.00 63.43 H new ATOM 328 N ARG A 24 -5.787 -12.343 -2.731 1.00 33.22 N ATOM 329 CA ARG A 24 -6.335 -11.294 -3.582 1.00 12.43 C ATOM 330 C ARG A 24 -6.829 -11.870 -4.906 1.00 1.44 C ATOM 331 O ARG A 24 -6.683 -13.062 -5.169 1.00 61.43 O ATOM 332 CB ARG A 24 -5.280 -10.218 -3.844 1.00 3.41 C ATOM 333 CG ARG A 24 -4.716 -9.596 -2.577 1.00 1.41 C ATOM 334 CD ARG A 24 -5.522 -8.380 -2.147 1.00 11.31 C ATOM 335 NE ARG A 24 -6.745 -8.756 -1.440 1.00 40.14 N ATOM 336 CZ ARG A 24 -7.574 -7.877 -0.890 1.00 34.13 C ATOM 337 NH1 ARG A 24 -7.315 -6.579 -0.963 1.00 30.14 N ATOM 338 NH2 ARG A 24 -8.667 -8.296 -0.264 1.00 71.31 N ATOM 0 H ARG A 24 -4.789 -12.511 -2.859 1.00 33.22 H new ATOM 0 HA ARG A 24 -7.182 -10.845 -3.063 1.00 12.43 H new ATOM 0 HB2 ARG A 24 -4.463 -10.654 -4.419 1.00 3.41 H new ATOM 0 HB3 ARG A 24 -5.719 -9.433 -4.460 1.00 3.41 H new ATOM 0 HG2 ARG A 24 -4.716 -10.336 -1.776 1.00 1.41 H new ATOM 0 HG3 ARG A 24 -3.679 -9.306 -2.743 1.00 1.41 H new ATOM 0 HD2 ARG A 24 -4.910 -7.749 -1.503 1.00 11.31 H new ATOM 0 HD3 ARG A 24 -5.778 -7.786 -3.024 1.00 11.31 H new ATOM 0 HE ARG A 24 -6.974 -9.747 -1.365 1.00 40.14 H new ATOM 0 HH11 ARG A 24 -6.476 -6.253 -1.443 1.00 30.14 H new ATOM 0 HH12 ARG A 24 -7.954 -5.907 -0.539 1.00 30.14 H new ATOM 0 HH21 ARG A 24 -8.870 -9.294 -0.205 1.00 71.31 H new ATOM 0 HH22 ARG A 24 -9.304 -7.620 0.158 1.00 71.31 H new ATOM 352 N GLY A 25 -7.416 -11.012 -5.736 1.00 1.13 N ATOM 353 CA GLY A 25 -7.924 -11.454 -7.021 1.00 44.15 C ATOM 354 C GLY A 25 -7.214 -10.789 -8.184 1.00 73.33 C ATOM 355 O GLY A 25 -7.835 -10.080 -8.976 1.00 53.45 O ATOM 0 H GLY A 25 -7.548 -10.020 -5.541 1.00 1.13 H new ATOM 0 HA2 GLY A 25 -7.811 -12.535 -7.101 1.00 44.15 H new ATOM 0 HA3 GLY A 25 -8.991 -11.240 -7.080 1.00 44.15 H new ATOM 359 N TYR A 26 -5.909 -11.017 -8.288 1.00 72.51 N ATOM 360 CA TYR A 26 -5.114 -10.432 -9.361 1.00 0.11 C ATOM 361 C TYR A 26 -5.040 -11.372 -10.559 1.00 61.14 C ATOM 362 O TYR A 26 -4.819 -12.574 -10.409 1.00 33.30 O ATOM 363 CB TYR A 26 -3.704 -10.112 -8.861 1.00 54.52 C ATOM 364 CG TYR A 26 -3.678 -9.153 -7.691 1.00 75.35 C ATOM 365 CD1 TYR A 26 -4.314 -7.920 -7.764 1.00 71.23 C ATOM 366 CD2 TYR A 26 -3.020 -9.483 -6.513 1.00 62.20 C ATOM 367 CE1 TYR A 26 -4.293 -7.042 -6.698 1.00 11.13 C ATOM 368 CE2 TYR A 26 -2.995 -8.612 -5.441 1.00 43.04 C ATOM 369 CZ TYR A 26 -3.632 -7.392 -5.539 1.00 54.23 C ATOM 370 OH TYR A 26 -3.610 -6.521 -4.475 1.00 13.54 O ATOM 0 H TYR A 26 -5.380 -11.603 -7.642 1.00 72.51 H new ATOM 0 HA TYR A 26 -5.599 -9.509 -9.677 1.00 0.11 H new ATOM 0 HB2 TYR A 26 -3.212 -11.040 -8.570 1.00 54.52 H new ATOM 0 HB3 TYR A 26 -3.125 -9.687 -9.681 1.00 54.52 H new ATOM 0 HD1 TYR A 26 -4.834 -7.643 -8.670 1.00 71.23 H new ATOM 0 HD2 TYR A 26 -2.519 -10.437 -6.434 1.00 62.20 H new ATOM 0 HE1 TYR A 26 -4.791 -6.087 -6.772 1.00 11.13 H new ATOM 0 HE2 TYR A 26 -2.480 -8.884 -4.532 1.00 43.04 H new ATOM 0 HH TYR A 26 -3.559 -7.028 -3.638 1.00 13.54 H new ATOM 380 N THR A 27 -5.225 -10.815 -11.752 1.00 65.32 N ATOM 381 CA THR A 27 -5.179 -11.601 -12.979 1.00 34.53 C ATOM 382 C THR A 27 -3.813 -11.502 -13.646 1.00 63.32 C ATOM 383 O THR A 27 -3.202 -12.514 -13.987 1.00 75.23 O ATOM 384 CB THR A 27 -6.260 -11.147 -13.978 1.00 12.45 C ATOM 385 OG1 THR A 27 -5.993 -9.809 -14.414 1.00 65.34 O ATOM 386 CG2 THR A 27 -7.643 -11.212 -13.346 1.00 41.30 C ATOM 0 H THR A 27 -5.408 -9.822 -11.894 1.00 65.32 H new ATOM 0 HA THR A 27 -5.367 -12.637 -12.697 1.00 34.53 H new ATOM 0 HB THR A 27 -6.237 -11.820 -14.835 1.00 12.45 H new ATOM 0 HG1 THR A 27 -6.684 -9.528 -15.050 1.00 65.34 H new ATOM 0 HG21 THR A 27 -8.390 -10.887 -14.070 1.00 41.30 H new ATOM 0 HG22 THR A 27 -7.856 -12.237 -13.041 1.00 41.30 H new ATOM 0 HG23 THR A 27 -7.675 -10.559 -12.474 1.00 41.30 H new ATOM 394 N GLY A 28 -3.336 -10.274 -13.829 1.00 32.31 N ATOM 395 CA GLY A 28 -2.044 -10.065 -14.454 1.00 65.14 C ATOM 396 C GLY A 28 -1.098 -9.266 -13.579 1.00 13.11 C ATOM 397 O GLY A 28 -1.530 -8.579 -12.653 1.00 31.42 O ATOM 0 H GLY A 28 -3.822 -9.420 -13.555 1.00 32.31 H new ATOM 0 HA2 GLY A 28 -1.594 -11.031 -14.682 1.00 65.14 H new ATOM 0 HA3 GLY A 28 -2.183 -9.546 -15.402 1.00 65.14 H new ATOM 401 N SER A 29 0.195 -9.356 -13.872 1.00 0.14 N ATOM 402 CA SER A 29 1.204 -8.640 -13.101 1.00 43.40 C ATOM 403 C SER A 29 2.404 -8.285 -13.975 1.00 23.35 C ATOM 404 O SER A 29 2.811 -9.064 -14.838 1.00 1.24 O ATOM 405 CB SER A 29 1.659 -9.483 -11.908 1.00 51.51 C ATOM 406 OG SER A 29 2.261 -10.691 -12.338 1.00 61.43 O ATOM 0 H SER A 29 0.568 -9.917 -14.637 1.00 0.14 H new ATOM 0 HA SER A 29 0.757 -7.716 -12.734 1.00 43.40 H new ATOM 0 HB2 SER A 29 2.367 -8.914 -11.306 1.00 51.51 H new ATOM 0 HB3 SER A 29 0.804 -9.706 -11.269 1.00 51.51 H new ATOM 0 HG SER A 29 2.545 -11.211 -11.557 1.00 61.43 H new ATOM 412 N CYS A 30 2.966 -7.103 -13.745 1.00 43.41 N ATOM 413 CA CYS A 30 4.119 -6.642 -14.510 1.00 22.34 C ATOM 414 C CYS A 30 5.295 -6.334 -13.587 1.00 63.12 C ATOM 415 O CYS A 30 5.162 -5.578 -12.626 1.00 4.32 O ATOM 416 CB CYS A 30 3.754 -5.399 -15.322 1.00 43.31 C ATOM 417 SG CYS A 30 2.183 -5.540 -16.233 1.00 2.31 S ATOM 0 H CYS A 30 2.642 -6.447 -13.035 1.00 43.41 H new ATOM 0 HA CYS A 30 4.414 -7.439 -15.192 1.00 22.34 H new ATOM 0 HB2 CYS A 30 3.696 -4.543 -14.650 1.00 43.31 H new ATOM 0 HB3 CYS A 30 4.556 -5.193 -16.031 1.00 43.31 H new ATOM 422 N ARG A 31 6.447 -6.926 -13.889 1.00 75.23 N ATOM 423 CA ARG A 31 7.647 -6.716 -13.087 1.00 13.11 C ATOM 424 C ARG A 31 7.919 -5.227 -12.897 1.00 32.13 C ATOM 425 O ARG A 31 7.641 -4.416 -13.780 1.00 71.54 O ATOM 426 CB ARG A 31 8.852 -7.385 -13.750 1.00 43.31 C ATOM 427 CG ARG A 31 9.362 -6.645 -14.976 1.00 53.01 C ATOM 428 CD ARG A 31 10.732 -6.032 -14.728 1.00 74.42 C ATOM 429 NE ARG A 31 11.798 -6.803 -15.362 1.00 21.24 N ATOM 430 CZ ARG A 31 13.055 -6.382 -15.451 1.00 63.40 C ATOM 431 NH1 ARG A 31 13.401 -5.205 -14.949 1.00 10.21 N ATOM 432 NH2 ARG A 31 13.969 -7.140 -16.043 1.00 33.24 N ATOM 0 H ARG A 31 6.574 -7.554 -14.682 1.00 75.23 H new ATOM 0 HA ARG A 31 7.483 -7.166 -12.108 1.00 13.11 H new ATOM 0 HB2 ARG A 31 9.659 -7.464 -13.022 1.00 43.31 H new ATOM 0 HB3 ARG A 31 8.581 -8.401 -14.036 1.00 43.31 H new ATOM 0 HG2 ARG A 31 9.417 -7.332 -15.820 1.00 53.01 H new ATOM 0 HG3 ARG A 31 8.656 -5.861 -15.249 1.00 53.01 H new ATOM 0 HD2 ARG A 31 10.747 -5.011 -15.109 1.00 74.42 H new ATOM 0 HD3 ARG A 31 10.915 -5.974 -13.655 1.00 74.42 H new ATOM 0 HE ARG A 31 11.565 -7.714 -15.758 1.00 21.24 H new ATOM 0 HH11 ARG A 31 12.701 -4.620 -14.493 1.00 10.21 H new ATOM 0 HH12 ARG A 31 14.367 -4.885 -15.019 1.00 10.21 H new ATOM 0 HH21 ARG A 31 13.707 -8.047 -16.430 1.00 33.24 H new ATOM 0 HH22 ARG A 31 14.934 -6.816 -16.111 1.00 33.24 H new ATOM 446 N TYR A 32 8.464 -4.874 -11.737 1.00 13.02 N ATOM 447 CA TYR A 32 8.771 -3.483 -11.429 1.00 34.34 C ATOM 448 C TYR A 32 10.264 -3.297 -11.183 1.00 4.31 C ATOM 449 O TYR A 32 11.011 -4.267 -11.056 1.00 1.02 O ATOM 450 CB TYR A 32 7.979 -3.024 -10.203 1.00 44.11 C ATOM 451 CG TYR A 32 7.685 -1.541 -10.193 1.00 53.14 C ATOM 452 CD1 TYR A 32 6.681 -1.007 -10.992 1.00 74.11 C ATOM 453 CD2 TYR A 32 8.410 -0.674 -9.386 1.00 40.41 C ATOM 454 CE1 TYR A 32 6.408 0.347 -10.987 1.00 71.15 C ATOM 455 CE2 TYR A 32 8.143 0.682 -9.373 1.00 43.54 C ATOM 456 CZ TYR A 32 7.141 1.187 -10.176 1.00 42.22 C ATOM 457 OH TYR A 32 6.873 2.537 -10.168 1.00 5.35 O ATOM 0 H TYR A 32 8.702 -5.533 -10.995 1.00 13.02 H new ATOM 0 HA TYR A 32 8.484 -2.875 -12.287 1.00 34.34 H new ATOM 0 HB2 TYR A 32 7.038 -3.573 -10.162 1.00 44.11 H new ATOM 0 HB3 TYR A 32 8.537 -3.281 -9.303 1.00 44.11 H new ATOM 0 HD1 TYR A 32 6.104 -1.662 -11.628 1.00 74.11 H new ATOM 0 HD2 TYR A 32 9.196 -1.066 -8.758 1.00 40.41 H new ATOM 0 HE1 TYR A 32 5.625 0.745 -11.615 1.00 71.15 H new ATOM 0 HE2 TYR A 32 8.715 1.342 -8.738 1.00 43.54 H new ATOM 0 HH TYR A 32 7.478 2.987 -9.542 1.00 5.35 H new ATOM 467 N PHE A 33 10.695 -2.041 -11.117 1.00 14.14 N ATOM 468 CA PHE A 33 12.099 -1.724 -10.887 1.00 24.31 C ATOM 469 C PHE A 33 12.574 -2.296 -9.554 1.00 31.32 C ATOM 470 O PHE A 33 13.545 -3.053 -9.499 1.00 53.53 O ATOM 471 CB PHE A 33 12.314 -0.210 -10.911 1.00 33.33 C ATOM 472 CG PHE A 33 13.671 0.196 -11.409 1.00 23.20 C ATOM 473 CD1 PHE A 33 13.901 0.378 -12.764 1.00 32.44 C ATOM 474 CD2 PHE A 33 14.718 0.394 -10.524 1.00 24.03 C ATOM 475 CE1 PHE A 33 15.149 0.751 -13.225 1.00 63.30 C ATOM 476 CE2 PHE A 33 15.968 0.768 -10.979 1.00 50.01 C ATOM 477 CZ PHE A 33 16.184 0.946 -12.332 1.00 24.12 C ATOM 0 H PHE A 33 10.091 -1.226 -11.220 1.00 14.14 H new ATOM 0 HA PHE A 33 12.684 -2.179 -11.687 1.00 24.31 H new ATOM 0 HB2 PHE A 33 11.552 0.247 -11.543 1.00 33.33 H new ATOM 0 HB3 PHE A 33 12.172 0.185 -9.905 1.00 33.33 H new ATOM 0 HD1 PHE A 33 13.095 0.226 -13.467 1.00 32.44 H new ATOM 0 HD2 PHE A 33 14.555 0.254 -9.465 1.00 24.03 H new ATOM 0 HE1 PHE A 33 15.315 0.890 -14.283 1.00 63.30 H new ATOM 0 HE2 PHE A 33 16.775 0.921 -10.278 1.00 50.01 H new ATOM 0 HZ PHE A 33 17.160 1.237 -12.690 1.00 24.12 H new ATOM 487 N LEU A 34 11.884 -1.928 -8.480 1.00 52.13 N ATOM 488 CA LEU A 34 12.233 -2.403 -7.145 1.00 43.22 C ATOM 489 C LEU A 34 11.156 -3.334 -6.599 1.00 14.00 C ATOM 490 O LEU A 34 10.858 -3.322 -5.405 1.00 43.33 O ATOM 491 CB LEU A 34 12.430 -1.219 -6.197 1.00 54.52 C ATOM 492 CG LEU A 34 13.745 -0.453 -6.343 1.00 51.33 C ATOM 493 CD1 LEU A 34 13.593 0.972 -5.834 1.00 14.05 C ATOM 494 CD2 LEU A 34 14.865 -1.169 -5.604 1.00 31.44 C ATOM 0 H LEU A 34 11.079 -1.302 -8.507 1.00 52.13 H new ATOM 0 HA LEU A 34 13.166 -2.962 -7.217 1.00 43.22 H new ATOM 0 HB2 LEU A 34 11.607 -0.520 -6.346 1.00 54.52 H new ATOM 0 HB3 LEU A 34 12.357 -1.584 -5.172 1.00 54.52 H new ATOM 0 HG LEU A 34 14.003 -0.413 -7.401 1.00 51.33 H new ATOM 0 HD11 LEU A 34 14.539 1.501 -5.946 1.00 14.05 H new ATOM 0 HD12 LEU A 34 12.821 1.483 -6.409 1.00 14.05 H new ATOM 0 HD13 LEU A 34 13.310 0.954 -4.782 1.00 14.05 H new ATOM 0 HD21 LEU A 34 15.793 -0.609 -5.719 1.00 31.44 H new ATOM 0 HD22 LEU A 34 14.614 -1.242 -4.546 1.00 31.44 H new ATOM 0 HD23 LEU A 34 14.992 -2.170 -6.017 1.00 31.44 H new ATOM 506 N GLY A 35 10.574 -4.141 -7.481 1.00 63.31 N ATOM 507 CA GLY A 35 9.538 -5.068 -7.068 1.00 33.42 C ATOM 508 C GLY A 35 8.688 -5.543 -8.229 1.00 72.41 C ATOM 509 O GLY A 35 9.208 -5.881 -9.293 1.00 11.23 O ATOM 0 H GLY A 35 10.802 -4.169 -8.475 1.00 63.31 H new ATOM 0 HA2 GLY A 35 9.998 -5.929 -6.582 1.00 33.42 H new ATOM 0 HA3 GLY A 35 8.899 -4.587 -6.327 1.00 33.42 H new ATOM 513 N THR A 36 7.374 -5.571 -8.026 1.00 74.35 N ATOM 514 CA THR A 36 6.450 -6.011 -9.064 1.00 34.43 C ATOM 515 C THR A 36 5.100 -5.317 -8.928 1.00 34.23 C ATOM 516 O THR A 36 4.752 -4.820 -7.857 1.00 14.13 O ATOM 517 CB THR A 36 6.238 -7.536 -9.018 1.00 23.40 C ATOM 518 OG1 THR A 36 7.483 -8.197 -8.766 1.00 51.21 O ATOM 519 CG2 THR A 36 5.646 -8.040 -10.326 1.00 35.41 C ATOM 0 H THR A 36 6.926 -5.294 -7.152 1.00 74.35 H new ATOM 0 HA THR A 36 6.898 -5.743 -10.021 1.00 34.43 H new ATOM 0 HB THR A 36 5.539 -7.759 -8.212 1.00 23.40 H new ATOM 0 HG1 THR A 36 7.768 -8.675 -9.572 1.00 51.21 H new ATOM 0 HG21 THR A 36 5.505 -9.119 -10.270 1.00 35.41 H new ATOM 0 HG22 THR A 36 4.684 -7.557 -10.500 1.00 35.41 H new ATOM 0 HG23 THR A 36 6.324 -7.805 -11.147 1.00 35.41 H new ATOM 527 N CYS A 37 4.342 -5.288 -10.018 1.00 72.35 N ATOM 528 CA CYS A 37 3.028 -4.656 -10.021 1.00 71.14 C ATOM 529 C CYS A 37 1.930 -5.684 -10.282 1.00 50.33 C ATOM 530 O CYS A 37 1.898 -6.321 -11.335 1.00 11.03 O ATOM 531 CB CYS A 37 2.972 -3.554 -11.082 1.00 22.43 C ATOM 532 SG CYS A 37 1.388 -2.655 -11.136 1.00 25.02 S ATOM 0 H CYS A 37 4.615 -5.695 -10.912 1.00 72.35 H new ATOM 0 HA CYS A 37 2.862 -4.215 -9.038 1.00 71.14 H new ATOM 0 HB2 CYS A 37 3.776 -2.842 -10.894 1.00 22.43 H new ATOM 0 HB3 CYS A 37 3.160 -3.996 -12.060 1.00 22.43 H new ATOM 537 N CYS A 38 1.032 -5.838 -9.315 1.00 71.23 N ATOM 538 CA CYS A 38 -0.068 -6.788 -9.438 1.00 51.11 C ATOM 539 C CYS A 38 -1.363 -6.074 -9.816 1.00 24.40 C ATOM 540 O CYS A 38 -1.710 -5.044 -9.237 1.00 10.33 O ATOM 541 CB CYS A 38 -0.259 -7.552 -8.126 1.00 3.32 C ATOM 542 SG CYS A 38 1.176 -8.565 -7.641 1.00 34.30 S ATOM 0 H CYS A 38 1.044 -5.318 -8.438 1.00 71.23 H new ATOM 0 HA CYS A 38 0.182 -7.495 -10.229 1.00 51.11 H new ATOM 0 HB2 CYS A 38 -0.472 -6.839 -7.330 1.00 3.32 H new ATOM 0 HB3 CYS A 38 -1.132 -8.198 -8.218 1.00 3.32 H new ATOM 547 N THR A 39 -2.075 -6.630 -10.792 1.00 43.41 N ATOM 548 CA THR A 39 -3.330 -6.046 -11.248 1.00 71.00 C ATOM 549 C THR A 39 -4.438 -7.093 -11.294 1.00 13.21 C ATOM 550 O THR A 39 -4.185 -8.296 -11.366 1.00 54.24 O ATOM 551 CB THR A 39 -3.181 -5.413 -12.644 1.00 65.14 C ATOM 552 OG1 THR A 39 -2.271 -6.184 -13.437 1.00 42.30 O ATOM 553 CG2 THR A 39 -2.680 -3.980 -12.537 1.00 33.30 C ATOM 0 H THR A 39 -1.804 -7.483 -11.281 1.00 43.41 H new ATOM 0 HA THR A 39 -3.596 -5.269 -10.531 1.00 71.00 H new ATOM 0 HB THR A 39 -4.161 -5.404 -13.122 1.00 65.14 H new ATOM 0 HG1 THR A 39 -2.401 -7.137 -13.250 1.00 42.30 H new ATOM 0 HG21 THR A 39 -2.582 -3.553 -13.535 1.00 33.30 H new ATOM 0 HG22 THR A 39 -3.389 -3.389 -11.957 1.00 33.30 H new ATOM 0 HG23 THR A 39 -1.709 -3.970 -12.042 1.00 33.30 H new ATOM 561 N PRO A 40 -5.695 -6.628 -11.251 1.00 12.51 N ATOM 562 CA PRO A 40 -6.007 -5.198 -11.164 1.00 50.53 C ATOM 563 C PRO A 40 -5.637 -4.606 -9.808 1.00 53.55 C ATOM 564 O PRO A 40 -5.214 -5.322 -8.902 1.00 34.25 O ATOM 565 CB PRO A 40 -7.523 -5.153 -11.372 1.00 22.12 C ATOM 566 CG PRO A 40 -8.006 -6.493 -10.936 1.00 65.32 C ATOM 567 CD PRO A 40 -6.908 -7.461 -11.284 1.00 33.33 C ATOM 0 HA PRO A 40 -5.446 -4.613 -11.892 1.00 50.53 H new ATOM 0 HB2 PRO A 40 -7.980 -4.357 -10.784 1.00 22.12 H new ATOM 0 HB3 PRO A 40 -7.774 -4.962 -12.415 1.00 22.12 H new ATOM 0 HG2 PRO A 40 -8.212 -6.505 -9.866 1.00 65.32 H new ATOM 0 HG3 PRO A 40 -8.934 -6.757 -11.442 1.00 65.32 H new ATOM 0 HD2 PRO A 40 -6.852 -8.280 -10.567 1.00 33.33 H new ATOM 0 HD3 PRO A 40 -7.062 -7.907 -12.266 1.00 33.33 H new ATOM 575 N ALA A 41 -5.801 -3.293 -9.677 1.00 12.42 N ATOM 576 CA ALA A 41 -5.486 -2.604 -8.431 1.00 34.50 C ATOM 577 C ALA A 41 -6.527 -2.909 -7.358 1.00 44.03 C ATOM 578 O ALA A 41 -7.661 -2.435 -7.428 1.00 54.32 O ATOM 579 CB ALA A 41 -5.392 -1.104 -8.667 1.00 22.31 C ATOM 0 H ALA A 41 -6.150 -2.686 -10.418 1.00 12.42 H new ATOM 0 HA ALA A 41 -4.521 -2.966 -8.077 1.00 34.50 H new ATOM 0 HB1 ALA A 41 -5.156 -0.602 -7.729 1.00 22.31 H new ATOM 0 HB2 ALA A 41 -4.607 -0.899 -9.395 1.00 22.31 H new ATOM 0 HB3 ALA A 41 -6.345 -0.735 -9.047 1.00 22.31 H new ATOM 585 N ASP A 42 -6.134 -3.703 -6.368 1.00 42.34 N ATOM 586 CA ASP A 42 -7.033 -4.070 -5.281 1.00 20.34 C ATOM 587 C ASP A 42 -6.776 -3.208 -4.049 1.00 31.23 C ATOM 588 O ASP A 42 -7.713 -2.772 -3.377 1.00 63.44 O ATOM 589 CB ASP A 42 -6.864 -5.549 -4.928 1.00 44.44 C ATOM 590 CG ASP A 42 -7.621 -6.460 -5.874 1.00 2.22 C ATOM 591 OD1 ASP A 42 -7.168 -6.627 -7.025 1.00 63.15 O ATOM 592 OD2 ASP A 42 -8.667 -7.005 -5.463 1.00 54.23 O ATOM 0 H ASP A 42 -5.199 -4.104 -6.296 1.00 42.34 H new ATOM 0 HA ASP A 42 -8.056 -3.899 -5.615 1.00 20.34 H new ATOM 0 HB2 ASP A 42 -5.805 -5.806 -4.950 1.00 44.44 H new ATOM 0 HB3 ASP A 42 -7.212 -5.718 -3.909 1.00 44.44 H new TER 597 ASP A 42