USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=14 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+ -106:sc= 0.0343 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.0281 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc=-0.00494 K(o=-0.0049,f=-0.71) 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 -132:sc= 1.29 USER MOD Single : A 16 TYR OH : rot 180:sc=-0.00194 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.00323 USER MOD Single : A 26 TYR OH : rot 150:sc= -0.0405 USER MOD Single : A 27 THR OG1 : rot 180:sc=-0.000898 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= -0.552 USER MOD Single : A 39 THR OG1 : rot 43:sc= 1.18 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.653 0.488 -0.108 1.00 44.02 N ATOM 2 CA GLY A 1 1.896 0.208 -1.511 1.00 64.12 C ATOM 3 C GLY A 1 1.687 1.425 -2.390 1.00 50.24 C ATOM 4 O GLY A 1 0.884 2.301 -2.069 1.00 51.23 O ATOM 0 H1 GLY A 1 2.560 0.534 0.399 1.00 44.02 H new ATOM 0 H2 GLY A 1 1.159 1.398 -0.016 1.00 44.02 H new ATOM 0 H3 GLY A 1 1.066 -0.267 0.300 1.00 44.02 H new ATOM 0 HA2 GLY A 1 2.917 -0.154 -1.634 1.00 64.12 H new ATOM 0 HA3 GLY A 1 1.232 -0.592 -1.839 1.00 64.12 H new ATOM 8 N THR A 2 2.412 1.481 -3.503 1.00 51.40 N ATOM 9 CA THR A 2 2.305 2.602 -4.429 1.00 73.12 C ATOM 10 C THR A 2 1.429 2.244 -5.624 1.00 75.55 C ATOM 11 O THR A 2 1.138 1.072 -5.865 1.00 50.51 O ATOM 12 CB THR A 2 3.689 3.046 -4.937 1.00 11.11 C ATOM 13 OG1 THR A 2 4.675 2.831 -3.921 1.00 64.04 O ATOM 14 CG2 THR A 2 3.674 4.515 -5.333 1.00 62.23 C ATOM 0 H THR A 2 3.080 0.763 -3.785 1.00 51.40 H new ATOM 0 HA THR A 2 1.848 3.424 -3.879 1.00 73.12 H new ATOM 0 HB THR A 2 3.937 2.451 -5.816 1.00 11.11 H new ATOM 0 HG1 THR A 2 5.553 3.114 -4.252 1.00 64.04 H new ATOM 0 HG21 THR A 2 4.662 4.806 -5.689 1.00 62.23 H new ATOM 0 HG22 THR A 2 2.943 4.671 -6.126 1.00 62.23 H new ATOM 0 HG23 THR A 2 3.406 5.122 -4.468 1.00 62.23 H new ATOM 22 N ALA A 3 1.011 3.260 -6.372 1.00 42.24 N ATOM 23 CA ALA A 3 0.171 3.052 -7.544 1.00 73.23 C ATOM 24 C ALA A 3 1.016 2.854 -8.798 1.00 63.51 C ATOM 25 O ALA A 3 1.885 3.669 -9.110 1.00 75.51 O ATOM 26 CB ALA A 3 -0.780 4.227 -7.728 1.00 20.51 C ATOM 0 H ALA A 3 1.241 4.236 -6.186 1.00 42.24 H new ATOM 0 HA ALA A 3 -0.414 2.146 -7.384 1.00 73.23 H new ATOM 0 HB1 ALA A 3 -1.401 4.058 -8.607 1.00 20.51 H new ATOM 0 HB2 ALA A 3 -1.415 4.322 -6.848 1.00 20.51 H new ATOM 0 HB3 ALA A 3 -0.205 5.143 -7.861 1.00 20.51 H new ATOM 32 N CYS A 4 0.757 1.763 -9.514 1.00 5.34 N ATOM 33 CA CYS A 4 1.495 1.456 -10.733 1.00 23.22 C ATOM 34 C CYS A 4 0.543 1.232 -11.903 1.00 12.31 C ATOM 35 O CYS A 4 -0.672 1.147 -11.721 1.00 74.13 O ATOM 36 CB CYS A 4 2.367 0.215 -10.526 1.00 70.14 C ATOM 37 SG CYS A 4 1.498 -1.184 -9.749 1.00 51.05 S ATOM 0 H CYS A 4 0.042 1.078 -9.270 1.00 5.34 H new ATOM 0 HA CYS A 4 2.134 2.307 -10.966 1.00 23.22 H new ATOM 0 HB2 CYS A 4 2.759 -0.106 -11.491 1.00 70.14 H new ATOM 0 HB3 CYS A 4 3.223 0.485 -9.908 1.00 70.14 H new ATOM 42 N SER A 5 1.102 1.138 -13.105 1.00 41.41 N ATOM 43 CA SER A 5 0.303 0.929 -14.307 1.00 13.21 C ATOM 44 C SER A 5 0.960 -0.098 -15.224 1.00 21.15 C ATOM 45 O SER A 5 2.183 -0.141 -15.351 1.00 44.24 O ATOM 46 CB SER A 5 0.112 2.250 -15.055 1.00 12.21 C ATOM 47 OG SER A 5 0.985 3.249 -14.557 1.00 62.25 O ATOM 0 H SER A 5 2.106 1.203 -13.273 1.00 41.41 H new ATOM 0 HA SER A 5 -0.672 0.548 -14.003 1.00 13.21 H new ATOM 0 HB2 SER A 5 0.296 2.099 -16.119 1.00 12.21 H new ATOM 0 HB3 SER A 5 -0.921 2.582 -14.954 1.00 12.21 H new ATOM 0 HG SER A 5 0.845 4.083 -15.053 1.00 62.25 H new ATOM 53 N CYS A 6 0.137 -0.924 -15.862 1.00 33.35 N ATOM 54 CA CYS A 6 0.635 -1.952 -16.766 1.00 41.15 C ATOM 55 C CYS A 6 0.431 -1.541 -18.222 1.00 41.41 C ATOM 56 O CYS A 6 1.016 -2.127 -19.132 1.00 53.01 O ATOM 57 CB CYS A 6 -0.069 -3.284 -16.498 1.00 51.42 C ATOM 58 SG CYS A 6 0.723 -4.299 -15.211 1.00 2.55 S ATOM 0 H CYS A 6 -0.878 -0.901 -15.769 1.00 33.35 H new ATOM 0 HA CYS A 6 1.703 -2.071 -16.586 1.00 41.15 H new ATOM 0 HB2 CYS A 6 -1.100 -3.085 -16.205 1.00 51.42 H new ATOM 0 HB3 CYS A 6 -0.106 -3.856 -17.425 1.00 51.42 H new ATOM 63 N GLY A 7 -0.402 -0.527 -18.434 1.00 13.42 N ATOM 64 CA GLY A 7 -0.669 -0.054 -19.779 1.00 44.35 C ATOM 65 C GLY A 7 -1.859 0.882 -19.839 1.00 11.40 C ATOM 66 O GLY A 7 -1.708 2.073 -20.110 1.00 4.24 O ATOM 0 H GLY A 7 -0.897 -0.024 -17.697 1.00 13.42 H new ATOM 0 HA2 GLY A 7 0.213 0.460 -20.162 1.00 44.35 H new ATOM 0 HA3 GLY A 7 -0.849 -0.908 -20.432 1.00 44.35 H new ATOM 70 N ASN A 8 -3.048 0.343 -19.589 1.00 64.11 N ATOM 71 CA ASN A 8 -4.270 1.138 -19.618 1.00 21.11 C ATOM 72 C ASN A 8 -5.096 0.913 -18.356 1.00 1.32 C ATOM 73 O ASN A 8 -6.310 1.115 -18.352 1.00 12.23 O ATOM 74 CB ASN A 8 -5.101 0.789 -20.854 1.00 71.31 C ATOM 75 CG ASN A 8 -4.413 1.188 -22.145 1.00 54.21 C ATOM 76 OD1 ASN A 8 -3.377 0.632 -22.507 1.00 62.42 O ATOM 77 ND2 ASN A 8 -4.990 2.157 -22.846 1.00 43.54 N ATOM 0 H ASN A 8 -3.191 -0.642 -19.364 1.00 64.11 H new ATOM 0 HA ASN A 8 -3.988 2.190 -19.663 1.00 21.11 H new ATOM 0 HB2 ASN A 8 -5.296 -0.283 -20.866 1.00 71.31 H new ATOM 0 HB3 ASN A 8 -6.068 1.289 -20.791 1.00 71.31 H new ATOM 0 HD21 ASN A 8 -4.574 2.469 -23.724 1.00 43.54 H new ATOM 0 HD22 ASN A 8 -5.849 2.590 -22.507 1.00 43.54 H new ATOM 84 N SER A 9 -4.428 0.494 -17.285 1.00 51.54 N ATOM 85 CA SER A 9 -5.101 0.238 -16.017 1.00 50.11 C ATOM 86 C SER A 9 -4.164 0.500 -14.842 1.00 24.51 C ATOM 87 O SER A 9 -2.960 0.685 -15.022 1.00 64.13 O ATOM 88 CB SER A 9 -5.610 -1.204 -15.967 1.00 3.14 C ATOM 89 OG SER A 9 -6.639 -1.348 -15.005 1.00 32.43 O ATOM 0 H SER A 9 -3.422 0.325 -17.271 1.00 51.54 H new ATOM 0 HA SER A 9 -5.950 0.918 -15.941 1.00 50.11 H new ATOM 0 HB2 SER A 9 -5.982 -1.496 -16.949 1.00 3.14 H new ATOM 0 HB3 SER A 9 -4.786 -1.876 -15.726 1.00 3.14 H new ATOM 0 HG SER A 9 -6.948 -2.278 -14.994 1.00 32.43 H new ATOM 95 N LYS A 10 -4.724 0.513 -13.638 1.00 2.41 N ATOM 96 CA LYS A 10 -3.939 0.751 -12.431 1.00 35.40 C ATOM 97 C LYS A 10 -3.726 -0.545 -11.657 1.00 23.41 C ATOM 98 O LYS A 10 -4.543 -1.463 -11.726 1.00 40.31 O ATOM 99 CB LYS A 10 -4.638 1.781 -11.539 1.00 62.24 C ATOM 100 CG LYS A 10 -4.569 3.199 -12.080 1.00 32.13 C ATOM 101 CD LYS A 10 -3.134 3.681 -12.201 1.00 62.43 C ATOM 102 CE LYS A 10 -3.054 5.200 -12.209 1.00 74.34 C ATOM 103 NZ LYS A 10 -3.549 5.774 -13.491 1.00 50.23 N ATOM 0 H LYS A 10 -5.719 0.362 -13.471 1.00 2.41 H new ATOM 0 HA LYS A 10 -2.965 1.139 -12.731 1.00 35.40 H new ATOM 0 HB2 LYS A 10 -5.684 1.497 -11.420 1.00 62.24 H new ATOM 0 HB3 LYS A 10 -4.186 1.757 -10.547 1.00 62.24 H new ATOM 0 HG2 LYS A 10 -5.051 3.240 -13.057 1.00 32.13 H new ATOM 0 HG3 LYS A 10 -5.124 3.868 -11.422 1.00 32.13 H new ATOM 0 HD2 LYS A 10 -2.546 3.289 -11.371 1.00 62.43 H new ATOM 0 HD3 LYS A 10 -2.693 3.288 -13.117 1.00 62.43 H new ATOM 0 HE2 LYS A 10 -3.641 5.599 -11.382 1.00 74.34 H new ATOM 0 HE3 LYS A 10 -2.022 5.510 -12.047 1.00 74.34 H new ATOM 0 HZ1 LYS A 10 -3.478 6.811 -13.457 1.00 50.23 H new ATOM 0 HZ2 LYS A 10 -2.973 5.413 -14.278 1.00 50.23 H new ATOM 0 HZ3 LYS A 10 -4.542 5.499 -13.634 1.00 50.23 H new ATOM 117 N GLY A 11 -2.622 -0.614 -10.919 1.00 41.10 N ATOM 118 CA GLY A 11 -2.322 -1.803 -10.142 1.00 13.24 C ATOM 119 C GLY A 11 -1.663 -1.477 -8.816 1.00 33.02 C ATOM 120 O GLY A 11 -1.532 -0.308 -8.451 1.00 60.45 O ATOM 0 H GLY A 11 -1.930 0.132 -10.845 1.00 41.10 H new ATOM 0 HA2 GLY A 11 -3.243 -2.357 -9.960 1.00 13.24 H new ATOM 0 HA3 GLY A 11 -1.667 -2.455 -10.719 1.00 13.24 H new ATOM 124 N ILE A 12 -1.249 -2.512 -8.093 1.00 1.41 N ATOM 125 CA ILE A 12 -0.601 -2.330 -6.800 1.00 44.24 C ATOM 126 C ILE A 12 0.882 -2.679 -6.875 1.00 62.23 C ATOM 127 O ILE A 12 1.251 -3.783 -7.277 1.00 12.24 O ATOM 128 CB ILE A 12 -1.265 -3.191 -5.710 1.00 51.11 C ATOM 129 CG1 ILE A 12 -2.746 -2.830 -5.577 1.00 40.32 C ATOM 130 CG2 ILE A 12 -0.548 -3.009 -4.381 1.00 62.15 C ATOM 131 CD1 ILE A 12 -2.986 -1.372 -5.255 1.00 50.40 C ATOM 0 H ILE A 12 -1.351 -3.485 -8.381 1.00 1.41 H new ATOM 0 HA ILE A 12 -0.712 -1.278 -6.537 1.00 44.24 H new ATOM 0 HB ILE A 12 -1.190 -4.239 -6.000 1.00 51.11 H new ATOM 0 HG12 ILE A 12 -3.257 -3.077 -6.508 1.00 40.32 H new ATOM 0 HG13 ILE A 12 -3.193 -3.445 -4.795 1.00 40.32 H new ATOM 0 HG21 ILE A 12 -1.029 -3.624 -3.621 1.00 62.15 H new ATOM 0 HG22 ILE A 12 0.494 -3.311 -4.486 1.00 62.15 H new ATOM 0 HG23 ILE A 12 -0.594 -1.962 -4.083 1.00 62.15 H new ATOM 0 HD11 ILE A 12 -4.058 -1.189 -5.175 1.00 50.40 H new ATOM 0 HD12 ILE A 12 -2.504 -1.124 -4.309 1.00 50.40 H new ATOM 0 HD13 ILE A 12 -2.569 -0.751 -6.048 1.00 50.40 H new ATOM 143 N TYR A 13 1.728 -1.732 -6.483 1.00 71.40 N ATOM 144 CA TYR A 13 3.170 -1.940 -6.506 1.00 3.02 C ATOM 145 C TYR A 13 3.646 -2.607 -5.219 1.00 60.51 C ATOM 146 O TYR A 13 3.631 -1.998 -4.149 1.00 60.40 O ATOM 147 CB TYR A 13 3.895 -0.606 -6.700 1.00 64.40 C ATOM 148 CG TYR A 13 5.380 -0.678 -6.420 1.00 70.45 C ATOM 149 CD1 TYR A 13 6.136 -1.763 -6.847 1.00 74.30 C ATOM 150 CD2 TYR A 13 6.026 0.340 -5.729 1.00 70.54 C ATOM 151 CE1 TYR A 13 7.492 -1.832 -6.594 1.00 22.53 C ATOM 152 CE2 TYR A 13 7.383 0.279 -5.473 1.00 54.31 C ATOM 153 CZ TYR A 13 8.110 -0.810 -5.906 1.00 3.43 C ATOM 154 OH TYR A 13 9.461 -0.874 -5.652 1.00 51.23 O ATOM 0 H TYR A 13 1.439 -0.814 -6.146 1.00 71.40 H new ATOM 0 HA TYR A 13 3.403 -2.599 -7.342 1.00 3.02 H new ATOM 0 HB2 TYR A 13 3.743 -0.265 -7.724 1.00 64.40 H new ATOM 0 HB3 TYR A 13 3.446 0.141 -6.045 1.00 64.40 H new ATOM 0 HD1 TYR A 13 5.655 -2.566 -7.386 1.00 74.30 H new ATOM 0 HD2 TYR A 13 5.459 1.193 -5.386 1.00 70.54 H new ATOM 0 HE1 TYR A 13 8.065 -2.682 -6.933 1.00 22.53 H new ATOM 0 HE2 TYR A 13 7.871 1.080 -4.937 1.00 54.31 H new ATOM 0 HH TYR A 13 9.627 -0.667 -4.708 1.00 51.23 H new ATOM 164 N TRP A 14 4.066 -3.862 -5.333 1.00 4.54 N ATOM 165 CA TRP A 14 4.547 -4.614 -4.178 1.00 55.20 C ATOM 166 C TRP A 14 6.070 -4.610 -4.122 1.00 64.32 C ATOM 167 O TRP A 14 6.736 -5.075 -5.048 1.00 11.51 O ATOM 168 CB TRP A 14 4.029 -6.052 -4.229 1.00 0.44 C ATOM 169 CG TRP A 14 2.533 -6.145 -4.232 1.00 62.15 C ATOM 170 CD1 TRP A 14 1.707 -6.030 -5.314 1.00 10.42 C ATOM 171 CD2 TRP A 14 1.686 -6.371 -3.100 1.00 55.44 C ATOM 172 NE1 TRP A 14 0.398 -6.171 -4.922 1.00 55.54 N ATOM 173 CE2 TRP A 14 0.357 -6.381 -3.570 1.00 24.01 C ATOM 174 CE3 TRP A 14 1.920 -6.567 -1.737 1.00 43.44 C ATOM 175 CZ2 TRP A 14 -0.729 -6.578 -2.722 1.00 62.42 C ATOM 176 CZ3 TRP A 14 0.840 -6.763 -0.898 1.00 1.03 C ATOM 177 CH2 TRP A 14 -0.471 -6.768 -1.392 1.00 60.31 C ATOM 0 H TRP A 14 4.084 -4.380 -6.211 1.00 4.54 H new ATOM 0 HA TRP A 14 4.168 -4.131 -3.277 1.00 55.20 H new ATOM 0 HB2 TRP A 14 4.418 -6.539 -5.123 1.00 0.44 H new ATOM 0 HB3 TRP A 14 4.418 -6.601 -3.372 1.00 0.44 H new ATOM 0 HD1 TRP A 14 2.035 -5.854 -6.328 1.00 10.42 H new ATOM 0 HE1 TRP A 14 -0.413 -6.126 -5.539 1.00 55.54 H new ATOM 0 HE3 TRP A 14 2.927 -6.565 -1.346 1.00 43.44 H new ATOM 0 HZ2 TRP A 14 -1.740 -6.581 -3.101 1.00 62.42 H new ATOM 0 HZ3 TRP A 14 1.009 -6.915 0.158 1.00 1.03 H new ATOM 0 HH2 TRP A 14 -1.294 -6.925 -0.710 1.00 60.31 H new ATOM 188 N PHE A 15 6.617 -4.083 -3.031 1.00 75.33 N ATOM 189 CA PHE A 15 8.063 -4.019 -2.856 1.00 21.25 C ATOM 190 C PHE A 15 8.656 -5.418 -2.711 1.00 22.50 C ATOM 191 O PHE A 15 8.361 -6.134 -1.754 1.00 13.32 O ATOM 192 CB PHE A 15 8.412 -3.176 -1.627 1.00 44.24 C ATOM 193 CG PHE A 15 8.377 -1.697 -1.887 1.00 24.42 C ATOM 194 CD1 PHE A 15 9.383 -1.084 -2.616 1.00 33.42 C ATOM 195 CD2 PHE A 15 7.337 -0.920 -1.402 1.00 62.03 C ATOM 196 CE1 PHE A 15 9.354 0.277 -2.855 1.00 52.04 C ATOM 197 CE2 PHE A 15 7.302 0.441 -1.638 1.00 3.31 C ATOM 198 CZ PHE A 15 8.311 1.040 -2.367 1.00 14.40 C ATOM 0 H PHE A 15 6.081 -3.694 -2.255 1.00 75.33 H new ATOM 0 HA PHE A 15 8.491 -3.552 -3.743 1.00 21.25 H new ATOM 0 HB2 PHE A 15 7.714 -3.413 -0.824 1.00 44.24 H new ATOM 0 HB3 PHE A 15 9.407 -3.452 -1.277 1.00 44.24 H new ATOM 0 HD1 PHE A 15 10.199 -1.676 -3.002 1.00 33.42 H new ATOM 0 HD2 PHE A 15 6.545 -1.384 -0.833 1.00 62.03 H new ATOM 0 HE1 PHE A 15 10.146 0.743 -3.423 1.00 52.04 H new ATOM 0 HE2 PHE A 15 6.487 1.036 -1.253 1.00 3.31 H new ATOM 0 HZ PHE A 15 8.284 2.103 -2.555 1.00 14.40 H new ATOM 208 N TYR A 16 9.494 -5.801 -3.668 1.00 74.31 N ATOM 209 CA TYR A 16 10.126 -7.114 -3.650 1.00 72.33 C ATOM 210 C TYR A 16 9.083 -8.219 -3.506 1.00 64.32 C ATOM 211 O TYR A 16 9.056 -8.936 -2.506 1.00 32.25 O ATOM 212 CB TYR A 16 11.138 -7.201 -2.507 1.00 11.44 C ATOM 213 CG TYR A 16 12.319 -6.272 -2.672 1.00 34.32 C ATOM 214 CD1 TYR A 16 12.185 -4.903 -2.474 1.00 11.14 C ATOM 215 CD2 TYR A 16 13.570 -6.764 -3.026 1.00 41.44 C ATOM 216 CE1 TYR A 16 13.262 -4.051 -2.625 1.00 53.21 C ATOM 217 CE2 TYR A 16 14.652 -5.918 -3.178 1.00 31.41 C ATOM 218 CZ TYR A 16 14.493 -4.563 -2.977 1.00 23.13 C ATOM 219 OH TYR A 16 15.568 -3.717 -3.126 1.00 41.02 O ATOM 0 H TYR A 16 9.751 -5.220 -4.466 1.00 74.31 H new ATOM 0 HA TYR A 16 10.646 -7.251 -4.598 1.00 72.33 H new ATOM 0 HB2 TYR A 16 10.634 -6.971 -1.568 1.00 11.44 H new ATOM 0 HB3 TYR A 16 11.501 -8.226 -2.431 1.00 11.44 H new ATOM 0 HD1 TYR A 16 11.223 -4.498 -2.197 1.00 11.14 H new ATOM 0 HD2 TYR A 16 13.698 -7.825 -3.185 1.00 41.44 H new ATOM 0 HE1 TYR A 16 13.140 -2.989 -2.468 1.00 53.21 H new ATOM 0 HE2 TYR A 16 15.618 -6.316 -3.453 1.00 31.41 H new ATOM 0 HH TYR A 16 16.361 -4.236 -3.375 1.00 41.02 H new ATOM 229 N ARG A 17 8.226 -8.351 -4.514 1.00 45.00 N ATOM 230 CA ARG A 17 7.182 -9.367 -4.501 1.00 2.23 C ATOM 231 C ARG A 17 6.849 -9.823 -5.919 1.00 55.22 C ATOM 232 O ARG A 17 5.854 -9.407 -6.513 1.00 71.43 O ATOM 233 CB ARG A 17 5.924 -8.826 -3.819 1.00 70.11 C ATOM 234 CG ARG A 17 5.771 -9.278 -2.376 1.00 41.02 C ATOM 235 CD ARG A 17 4.355 -9.056 -1.869 1.00 72.34 C ATOM 236 NE ARG A 17 4.027 -9.942 -0.755 1.00 3.25 N ATOM 237 CZ ARG A 17 2.784 -10.240 -0.393 1.00 41.44 C ATOM 238 NH1 ARG A 17 1.756 -9.726 -1.056 1.00 64.13 N ATOM 239 NH2 ARG A 17 2.567 -11.054 0.632 1.00 54.22 N ATOM 0 H ARG A 17 8.235 -7.766 -5.350 1.00 45.00 H new ATOM 0 HA ARG A 17 7.551 -10.225 -3.940 1.00 2.23 H new ATOM 0 HB2 ARG A 17 5.945 -7.737 -3.849 1.00 70.11 H new ATOM 0 HB3 ARG A 17 5.049 -9.144 -4.385 1.00 70.11 H new ATOM 0 HG2 ARG A 17 6.026 -10.335 -2.296 1.00 41.02 H new ATOM 0 HG3 ARG A 17 6.474 -8.732 -1.746 1.00 41.02 H new ATOM 0 HD2 ARG A 17 4.242 -8.019 -1.553 1.00 72.34 H new ATOM 0 HD3 ARG A 17 3.649 -9.220 -2.683 1.00 72.34 H new ATOM 0 HE ARG A 17 4.795 -10.355 -0.226 1.00 3.25 H new ATOM 0 HH11 ARG A 17 1.919 -9.101 -1.845 1.00 64.13 H new ATOM 0 HH12 ARG A 17 0.802 -9.956 -0.776 1.00 64.13 H new ATOM 0 HH21 ARG A 17 3.355 -11.452 1.143 1.00 54.22 H new ATOM 0 HH22 ARG A 17 1.612 -11.282 0.909 1.00 54.22 H new ATOM 253 N PRO A 18 7.700 -10.697 -6.475 1.00 60.32 N ATOM 254 CA PRO A 18 7.517 -11.228 -7.828 1.00 64.25 C ATOM 255 C PRO A 18 6.327 -12.177 -7.923 1.00 62.14 C ATOM 256 O PRO A 18 5.937 -12.591 -9.015 1.00 11.22 O ATOM 257 CB PRO A 18 8.823 -11.982 -8.093 1.00 42.54 C ATOM 258 CG PRO A 18 9.330 -12.349 -6.742 1.00 63.12 C ATOM 259 CD PRO A 18 8.907 -11.235 -5.824 1.00 32.51 C ATOM 0 HA PRO A 18 7.310 -10.438 -8.550 1.00 64.25 H new ATOM 0 HB2 PRO A 18 8.652 -12.867 -8.705 1.00 42.54 H new ATOM 0 HB3 PRO A 18 9.539 -11.358 -8.628 1.00 42.54 H new ATOM 0 HG2 PRO A 18 8.915 -13.303 -6.415 1.00 63.12 H new ATOM 0 HG3 PRO A 18 10.414 -12.459 -6.749 1.00 63.12 H new ATOM 0 HD2 PRO A 18 8.693 -11.601 -4.820 1.00 32.51 H new ATOM 0 HD3 PRO A 18 9.684 -10.476 -5.728 1.00 32.51 H new ATOM 267 N SER A 19 5.755 -12.518 -6.773 1.00 73.10 N ATOM 268 CA SER A 19 4.611 -13.421 -6.727 1.00 21.23 C ATOM 269 C SER A 19 3.441 -12.777 -5.989 1.00 33.53 C ATOM 270 O SER A 19 3.535 -12.468 -4.801 1.00 30.40 O ATOM 271 CB SER A 19 4.998 -14.735 -6.045 1.00 41.34 C ATOM 272 OG SER A 19 4.950 -15.817 -6.958 1.00 74.24 O ATOM 0 H SER A 19 6.065 -12.183 -5.861 1.00 73.10 H new ATOM 0 HA SER A 19 4.302 -13.629 -7.751 1.00 21.23 H new ATOM 0 HB2 SER A 19 6.002 -14.650 -5.629 1.00 41.34 H new ATOM 0 HB3 SER A 19 4.323 -14.928 -5.211 1.00 41.34 H new ATOM 0 HG SER A 19 5.203 -16.645 -6.498 1.00 74.24 H new ATOM 278 N CYS A 20 2.337 -12.579 -6.701 1.00 74.14 N ATOM 279 CA CYS A 20 1.148 -11.972 -6.116 1.00 75.15 C ATOM 280 C CYS A 20 0.527 -12.892 -5.068 1.00 62.13 C ATOM 281 O CYS A 20 0.681 -14.113 -5.108 1.00 43.32 O ATOM 282 CB CYS A 20 0.121 -11.659 -7.207 1.00 10.12 C ATOM 283 SG CYS A 20 0.743 -10.558 -8.520 1.00 35.53 S ATOM 0 H CYS A 20 2.241 -12.830 -7.685 1.00 74.14 H new ATOM 0 HA CYS A 20 1.447 -11.044 -5.629 1.00 75.15 H new ATOM 0 HB2 CYS A 20 -0.210 -12.594 -7.658 1.00 10.12 H new ATOM 0 HB3 CYS A 20 -0.754 -11.200 -6.747 1.00 10.12 H new ATOM 288 N PRO A 21 -0.191 -12.293 -4.107 1.00 4.05 N ATOM 289 CA PRO A 21 -0.849 -13.038 -3.030 1.00 73.00 C ATOM 290 C PRO A 21 -2.029 -13.863 -3.534 1.00 30.13 C ATOM 291 O PRO A 21 -2.652 -13.526 -4.540 1.00 63.42 O ATOM 292 CB PRO A 21 -1.333 -11.939 -2.081 1.00 1.40 C ATOM 293 CG PRO A 21 -1.483 -10.733 -2.944 1.00 74.31 C ATOM 294 CD PRO A 21 -0.416 -10.842 -3.997 1.00 53.43 C ATOM 0 HA PRO A 21 -0.177 -13.757 -2.563 1.00 73.00 H new ATOM 0 HB2 PRO A 21 -2.278 -12.210 -1.611 1.00 1.40 H new ATOM 0 HB3 PRO A 21 -0.616 -11.765 -1.278 1.00 1.40 H new ATOM 0 HG2 PRO A 21 -2.474 -10.697 -3.395 1.00 74.31 H new ATOM 0 HG3 PRO A 21 -1.365 -9.819 -2.362 1.00 74.31 H new ATOM 0 HD2 PRO A 21 -0.742 -10.413 -4.945 1.00 53.43 H new ATOM 0 HD3 PRO A 21 0.493 -10.316 -3.704 1.00 53.43 H new ATOM 302 N THR A 22 -2.331 -14.948 -2.826 1.00 55.12 N ATOM 303 CA THR A 22 -3.435 -15.822 -3.201 1.00 33.12 C ATOM 304 C THR A 22 -4.749 -15.336 -2.599 1.00 72.43 C ATOM 305 O THR A 22 -5.826 -15.623 -3.124 1.00 22.32 O ATOM 306 CB THR A 22 -3.182 -17.273 -2.750 1.00 3.51 C ATOM 307 OG1 THR A 22 -2.824 -17.299 -1.364 1.00 72.43 O ATOM 308 CG2 THR A 22 -2.075 -17.911 -3.577 1.00 71.20 C ATOM 0 H THR A 22 -1.826 -15.242 -1.990 1.00 55.12 H new ATOM 0 HA THR A 22 -3.504 -15.795 -4.288 1.00 33.12 H new ATOM 0 HB THR A 22 -4.099 -17.842 -2.899 1.00 3.51 H new ATOM 0 HG1 THR A 22 -2.666 -18.225 -1.084 1.00 72.43 H new ATOM 0 HG21 THR A 22 -1.914 -18.935 -3.241 1.00 71.20 H new ATOM 0 HG22 THR A 22 -2.363 -17.915 -4.628 1.00 71.20 H new ATOM 0 HG23 THR A 22 -1.155 -17.340 -3.455 1.00 71.20 H new ATOM 316 N ASP A 23 -4.655 -14.601 -1.498 1.00 25.32 N ATOM 317 CA ASP A 23 -5.837 -14.074 -0.825 1.00 64.50 C ATOM 318 C ASP A 23 -6.567 -13.073 -1.715 1.00 23.14 C ATOM 319 O ASP A 23 -7.776 -12.883 -1.588 1.00 73.45 O ATOM 320 CB ASP A 23 -5.444 -13.412 0.497 1.00 72.21 C ATOM 321 CG ASP A 23 -5.418 -14.393 1.651 1.00 24.22 C ATOM 322 OD1 ASP A 23 -6.347 -15.222 1.747 1.00 54.10 O ATOM 323 OD2 ASP A 23 -4.468 -14.333 2.460 1.00 32.00 O ATOM 0 H ASP A 23 -3.772 -14.356 -1.051 1.00 25.32 H new ATOM 0 HA ASP A 23 -6.510 -14.906 -0.618 1.00 64.50 H new ATOM 0 HB2 ASP A 23 -4.461 -12.953 0.392 1.00 72.21 H new ATOM 0 HB3 ASP A 23 -6.147 -12.610 0.722 1.00 72.21 H new ATOM 328 N ARG A 24 -5.823 -12.435 -2.612 1.00 71.21 N ATOM 329 CA ARG A 24 -6.399 -11.452 -3.521 1.00 51.44 C ATOM 330 C ARG A 24 -6.873 -12.115 -4.810 1.00 64.14 C ATOM 331 O ARG A 24 -6.813 -13.336 -4.952 1.00 13.35 O ATOM 332 CB ARG A 24 -5.375 -10.361 -3.842 1.00 34.35 C ATOM 333 CG ARG A 24 -4.845 -9.643 -2.612 1.00 41.43 C ATOM 334 CD ARG A 24 -5.675 -8.410 -2.287 1.00 4.44 C ATOM 335 NE ARG A 24 -6.928 -8.754 -1.620 1.00 52.15 N ATOM 336 CZ ARG A 24 -6.997 -9.218 -0.378 1.00 63.24 C ATOM 337 NH1 ARG A 24 -5.890 -9.392 0.330 1.00 3.43 N ATOM 338 NH2 ARG A 24 -8.175 -9.508 0.158 1.00 72.21 N ATOM 0 H ARG A 24 -4.820 -12.581 -2.729 1.00 71.21 H new ATOM 0 HA ARG A 24 -7.260 -10.999 -3.028 1.00 51.44 H new ATOM 0 HB2 ARG A 24 -4.539 -10.807 -4.381 1.00 34.35 H new ATOM 0 HB3 ARG A 24 -5.832 -9.631 -4.510 1.00 34.35 H new ATOM 0 HG2 ARG A 24 -4.853 -10.323 -1.760 1.00 41.43 H new ATOM 0 HG3 ARG A 24 -3.808 -9.352 -2.778 1.00 41.43 H new ATOM 0 HD2 ARG A 24 -5.097 -7.741 -1.649 1.00 4.44 H new ATOM 0 HD3 ARG A 24 -5.891 -7.866 -3.206 1.00 4.44 H new ATOM 0 HE ARG A 24 -7.798 -8.631 -2.137 1.00 52.15 H new ATOM 0 HH11 ARG A 24 -4.983 -9.169 -0.079 1.00 3.43 H new ATOM 0 HH12 ARG A 24 -5.946 -9.749 1.284 1.00 3.43 H new ATOM 0 HH21 ARG A 24 -9.029 -9.375 -0.384 1.00 72.21 H new ATOM 0 HH22 ARG A 24 -8.227 -9.864 1.112 1.00 72.21 H new ATOM 352 N GLY A 25 -7.344 -11.300 -5.751 1.00 33.22 N ATOM 353 CA GLY A 25 -7.822 -11.826 -7.016 1.00 11.33 C ATOM 354 C GLY A 25 -7.194 -11.131 -8.207 1.00 51.53 C ATOM 355 O GLY A 25 -7.892 -10.519 -9.016 1.00 64.35 O ATOM 0 H GLY A 25 -7.403 -10.286 -5.659 1.00 33.22 H new ATOM 0 HA2 GLY A 25 -7.606 -12.893 -7.067 1.00 11.33 H new ATOM 0 HA3 GLY A 25 -8.905 -11.717 -7.065 1.00 11.33 H new ATOM 359 N TYR A 26 -5.873 -11.221 -8.314 1.00 63.10 N ATOM 360 CA TYR A 26 -5.150 -10.592 -9.414 1.00 2.14 C ATOM 361 C TYR A 26 -5.084 -11.519 -10.623 1.00 40.41 C ATOM 362 O TYR A 26 -5.076 -12.742 -10.485 1.00 52.13 O ATOM 363 CB TYR A 26 -3.736 -10.212 -8.970 1.00 72.33 C ATOM 364 CG TYR A 26 -3.705 -9.261 -7.795 1.00 20.35 C ATOM 365 CD1 TYR A 26 -4.220 -7.976 -7.902 1.00 60.02 C ATOM 366 CD2 TYR A 26 -3.160 -9.649 -6.577 1.00 44.42 C ATOM 367 CE1 TYR A 26 -4.193 -7.103 -6.832 1.00 14.15 C ATOM 368 CE2 TYR A 26 -3.130 -8.783 -5.501 1.00 30.54 C ATOM 369 CZ TYR A 26 -3.647 -7.512 -5.632 1.00 61.13 C ATOM 370 OH TYR A 26 -3.618 -6.647 -4.563 1.00 14.03 O ATOM 0 H TYR A 26 -5.281 -11.723 -7.653 1.00 63.10 H new ATOM 0 HA TYR A 26 -5.689 -9.689 -9.701 1.00 2.14 H new ATOM 0 HB2 TYR A 26 -3.191 -11.119 -8.707 1.00 72.33 H new ATOM 0 HB3 TYR A 26 -3.211 -9.756 -9.809 1.00 72.33 H new ATOM 0 HD1 TYR A 26 -4.649 -7.653 -8.839 1.00 60.02 H new ATOM 0 HD2 TYR A 26 -2.753 -10.644 -6.470 1.00 44.42 H new ATOM 0 HE1 TYR A 26 -4.597 -6.106 -6.934 1.00 14.15 H new ATOM 0 HE2 TYR A 26 -2.703 -9.101 -4.561 1.00 30.54 H new ATOM 0 HH TYR A 26 -3.670 -7.157 -3.728 1.00 14.03 H new ATOM 380 N THR A 27 -5.037 -10.925 -11.813 1.00 22.40 N ATOM 381 CA THR A 27 -4.971 -11.696 -13.048 1.00 72.12 C ATOM 382 C THR A 27 -3.610 -11.548 -13.717 1.00 53.45 C ATOM 383 O THR A 27 -2.948 -12.538 -14.026 1.00 50.10 O ATOM 384 CB THR A 27 -6.068 -11.260 -14.039 1.00 72.25 C ATOM 385 OG1 THR A 27 -6.174 -9.832 -14.057 1.00 65.31 O ATOM 386 CG2 THR A 27 -7.410 -11.869 -13.663 1.00 62.10 C ATOM 0 H THR A 27 -5.043 -9.914 -11.946 1.00 22.40 H new ATOM 0 HA THR A 27 -5.127 -12.740 -12.778 1.00 72.12 H new ATOM 0 HB THR A 27 -5.791 -11.615 -15.032 1.00 72.25 H new ATOM 0 HG1 THR A 27 -6.872 -9.564 -14.690 1.00 65.31 H new ATOM 0 HG21 THR A 27 -8.168 -11.547 -14.377 1.00 62.10 H new ATOM 0 HG22 THR A 27 -7.334 -12.956 -13.680 1.00 62.10 H new ATOM 0 HG23 THR A 27 -7.691 -11.541 -12.662 1.00 62.10 H new ATOM 394 N GLY A 28 -3.196 -10.303 -13.938 1.00 60.55 N ATOM 395 CA GLY A 28 -1.914 -10.050 -14.570 1.00 32.23 C ATOM 396 C GLY A 28 -0.966 -9.284 -13.669 1.00 32.24 C ATOM 397 O GLY A 28 -1.398 -8.501 -12.823 1.00 30.41 O ATOM 0 H GLY A 28 -3.725 -9.467 -13.691 1.00 60.55 H new ATOM 0 HA2 GLY A 28 -1.457 -10.999 -14.851 1.00 32.23 H new ATOM 0 HA3 GLY A 28 -2.071 -9.487 -15.490 1.00 32.23 H new ATOM 401 N SER A 29 0.332 -9.512 -13.848 1.00 15.44 N ATOM 402 CA SER A 29 1.344 -8.841 -13.040 1.00 31.45 C ATOM 403 C SER A 29 2.520 -8.395 -13.903 1.00 12.24 C ATOM 404 O SER A 29 3.046 -9.169 -14.704 1.00 55.50 O ATOM 405 CB SER A 29 1.836 -9.770 -11.927 1.00 45.53 C ATOM 406 OG SER A 29 2.689 -10.777 -12.444 1.00 21.25 O ATOM 0 H SER A 29 0.707 -10.156 -14.545 1.00 15.44 H new ATOM 0 HA SER A 29 0.889 -7.957 -12.592 1.00 31.45 H new ATOM 0 HB2 SER A 29 2.368 -9.190 -11.173 1.00 45.53 H new ATOM 0 HB3 SER A 29 0.983 -10.231 -11.430 1.00 45.53 H new ATOM 0 HG SER A 29 2.991 -11.356 -11.714 1.00 21.25 H new ATOM 412 N CYS A 30 2.928 -7.142 -13.733 1.00 23.44 N ATOM 413 CA CYS A 30 4.041 -6.590 -14.496 1.00 32.24 C ATOM 414 C CYS A 30 5.216 -6.257 -13.580 1.00 14.22 C ATOM 415 O CYS A 30 5.076 -5.487 -12.629 1.00 15.23 O ATOM 416 CB CYS A 30 3.597 -5.336 -15.250 1.00 41.41 C ATOM 417 SG CYS A 30 2.032 -5.532 -16.162 1.00 41.43 S ATOM 0 H CYS A 30 2.504 -6.489 -13.073 1.00 23.44 H new ATOM 0 HA CYS A 30 4.365 -7.342 -15.215 1.00 32.24 H new ATOM 0 HB2 CYS A 30 3.491 -4.516 -14.539 1.00 41.41 H new ATOM 0 HB3 CYS A 30 4.381 -5.050 -15.952 1.00 41.41 H new ATOM 422 N ARG A 31 6.372 -6.841 -13.874 1.00 21.33 N ATOM 423 CA ARG A 31 7.570 -6.608 -13.077 1.00 42.31 C ATOM 424 C ARG A 31 7.832 -5.113 -12.914 1.00 4.41 C ATOM 425 O ARG A 31 7.526 -4.318 -13.803 1.00 73.51 O ATOM 426 CB ARG A 31 8.781 -7.280 -13.727 1.00 54.51 C ATOM 427 CG ARG A 31 9.268 -6.574 -14.982 1.00 33.41 C ATOM 428 CD ARG A 31 10.654 -5.981 -14.785 1.00 63.43 C ATOM 429 NE ARG A 31 11.709 -6.916 -15.169 1.00 54.01 N ATOM 430 CZ ARG A 31 12.998 -6.712 -14.921 1.00 72.24 C ATOM 431 NH1 ARG A 31 13.390 -5.612 -14.294 1.00 12.33 N ATOM 432 NH2 ARG A 31 13.898 -7.610 -15.301 1.00 60.03 N ATOM 0 H ARG A 31 6.505 -7.479 -14.658 1.00 21.33 H new ATOM 0 HA ARG A 31 7.409 -7.042 -12.090 1.00 42.31 H new ATOM 0 HB2 ARG A 31 9.595 -7.320 -13.004 1.00 54.51 H new ATOM 0 HB3 ARG A 31 8.525 -8.310 -13.976 1.00 54.51 H new ATOM 0 HG2 ARG A 31 9.287 -7.279 -15.813 1.00 33.41 H new ATOM 0 HG3 ARG A 31 8.568 -5.783 -15.251 1.00 33.41 H new ATOM 0 HD2 ARG A 31 10.745 -5.069 -15.375 1.00 63.43 H new ATOM 0 HD3 ARG A 31 10.782 -5.699 -13.740 1.00 63.43 H new ATOM 0 HE ARG A 31 11.441 -7.772 -15.654 1.00 54.01 H new ATOM 0 HH11 ARG A 31 12.701 -4.919 -14.000 1.00 12.33 H new ATOM 0 HH12 ARG A 31 14.380 -5.458 -14.105 1.00 12.33 H new ATOM 0 HH21 ARG A 31 13.600 -8.458 -15.784 1.00 60.03 H new ATOM 0 HH22 ARG A 31 14.888 -7.453 -15.110 1.00 60.03 H new ATOM 446 N TYR A 32 8.401 -4.738 -11.773 1.00 53.42 N ATOM 447 CA TYR A 32 8.701 -3.339 -11.492 1.00 52.42 C ATOM 448 C TYR A 32 10.203 -3.123 -11.344 1.00 62.40 C ATOM 449 O TYR A 32 10.981 -4.078 -11.323 1.00 73.13 O ATOM 450 CB TYR A 32 7.982 -2.886 -10.221 1.00 33.13 C ATOM 451 CG TYR A 32 7.636 -1.415 -10.212 1.00 2.33 C ATOM 452 CD1 TYR A 32 6.624 -0.913 -11.021 1.00 32.04 C ATOM 453 CD2 TYR A 32 8.321 -0.525 -9.393 1.00 22.02 C ATOM 454 CE1 TYR A 32 6.306 0.431 -11.016 1.00 15.52 C ATOM 455 CE2 TYR A 32 8.009 0.820 -9.380 1.00 11.40 C ATOM 456 CZ TYR A 32 7.001 1.294 -10.194 1.00 14.20 C ATOM 457 OH TYR A 32 6.686 2.634 -10.185 1.00 63.41 O ATOM 0 H TYR A 32 8.664 -5.383 -11.028 1.00 53.42 H new ATOM 0 HA TYR A 32 8.348 -2.743 -12.333 1.00 52.42 H new ATOM 0 HB2 TYR A 32 7.067 -3.466 -10.105 1.00 33.13 H new ATOM 0 HB3 TYR A 32 8.611 -3.108 -9.359 1.00 33.13 H new ATOM 0 HD1 TYR A 32 6.077 -1.585 -11.665 1.00 32.04 H new ATOM 0 HD2 TYR A 32 9.112 -0.892 -8.755 1.00 22.02 H new ATOM 0 HE1 TYR A 32 5.517 0.805 -11.652 1.00 15.52 H new ATOM 0 HE2 TYR A 32 8.551 1.497 -8.736 1.00 11.40 H new ATOM 0 HH TYR A 32 7.268 3.103 -9.551 1.00 63.41 H new ATOM 467 N PHE A 33 10.606 -1.861 -11.242 1.00 52.20 N ATOM 468 CA PHE A 33 12.016 -1.518 -11.096 1.00 10.32 C ATOM 469 C PHE A 33 12.629 -2.235 -9.896 1.00 0.20 C ATOM 470 O PHE A 33 13.684 -2.861 -10.005 1.00 43.22 O ATOM 471 CB PHE A 33 12.181 -0.005 -10.938 1.00 1.32 C ATOM 472 CG PHE A 33 13.509 0.506 -11.417 1.00 42.45 C ATOM 473 CD1 PHE A 33 13.748 0.690 -12.770 1.00 3.23 C ATOM 474 CD2 PHE A 33 14.518 0.804 -10.516 1.00 60.51 C ATOM 475 CE1 PHE A 33 14.970 1.160 -13.214 1.00 3.14 C ATOM 476 CE2 PHE A 33 15.742 1.274 -10.954 1.00 0.40 C ATOM 477 CZ PHE A 33 15.967 1.453 -12.305 1.00 42.23 C ATOM 0 H PHE A 33 9.976 -1.059 -11.258 1.00 52.20 H new ATOM 0 HA PHE A 33 12.538 -1.842 -11.997 1.00 10.32 H new ATOM 0 HB2 PHE A 33 11.387 0.499 -11.489 1.00 1.32 H new ATOM 0 HB3 PHE A 33 12.057 0.258 -9.888 1.00 1.32 H new ATOM 0 HD1 PHE A 33 12.971 0.464 -13.485 1.00 3.23 H new ATOM 0 HD2 PHE A 33 14.346 0.667 -9.459 1.00 60.51 H new ATOM 0 HE1 PHE A 33 15.145 1.298 -14.271 1.00 3.14 H new ATOM 0 HE2 PHE A 33 16.521 1.501 -10.241 1.00 0.40 H new ATOM 0 HZ PHE A 33 16.922 1.822 -12.650 1.00 42.23 H new ATOM 487 N LEU A 34 11.961 -2.140 -8.752 1.00 73.00 N ATOM 488 CA LEU A 34 12.439 -2.778 -7.531 1.00 74.43 C ATOM 489 C LEU A 34 11.590 -3.998 -7.187 1.00 60.40 C ATOM 490 O LEU A 34 12.117 -5.066 -6.876 1.00 23.10 O ATOM 491 CB LEU A 34 12.416 -1.784 -6.370 1.00 12.55 C ATOM 492 CG LEU A 34 13.667 -0.920 -6.201 1.00 10.33 C ATOM 493 CD1 LEU A 34 13.317 0.405 -5.540 1.00 35.50 C ATOM 494 CD2 LEU A 34 14.721 -1.660 -5.391 1.00 72.31 C ATOM 0 H LEU A 34 11.086 -1.627 -8.644 1.00 73.00 H new ATOM 0 HA LEU A 34 13.465 -3.107 -7.699 1.00 74.43 H new ATOM 0 HB2 LEU A 34 11.558 -1.124 -6.500 1.00 12.55 H new ATOM 0 HB3 LEU A 34 12.255 -2.339 -5.446 1.00 12.55 H new ATOM 0 HG LEU A 34 14.077 -0.712 -7.189 1.00 10.33 H new ATOM 0 HD11 LEU A 34 14.220 1.006 -5.428 1.00 35.50 H new ATOM 0 HD12 LEU A 34 12.598 0.942 -6.159 1.00 35.50 H new ATOM 0 HD13 LEU A 34 12.882 0.218 -4.558 1.00 35.50 H new ATOM 0 HD21 LEU A 34 15.604 -1.030 -5.281 1.00 72.31 H new ATOM 0 HD22 LEU A 34 14.321 -1.899 -4.406 1.00 72.31 H new ATOM 0 HD23 LEU A 34 14.994 -2.581 -5.905 1.00 72.31 H new ATOM 506 N GLY A 35 10.272 -3.833 -7.247 1.00 52.42 N ATOM 507 CA GLY A 35 9.372 -4.930 -6.941 1.00 1.32 C ATOM 508 C GLY A 35 8.561 -5.367 -8.145 1.00 41.11 C ATOM 509 O GLY A 35 9.102 -5.543 -9.237 1.00 64.04 O ATOM 0 H GLY A 35 9.811 -2.959 -7.502 1.00 52.42 H new ATOM 0 HA2 GLY A 35 9.949 -5.776 -6.569 1.00 1.32 H new ATOM 0 HA3 GLY A 35 8.696 -4.629 -6.141 1.00 1.32 H new ATOM 513 N THR A 36 7.259 -5.546 -7.947 1.00 20.42 N ATOM 514 CA THR A 36 6.373 -5.969 -9.023 1.00 73.01 C ATOM 515 C THR A 36 4.996 -5.328 -8.887 1.00 4.45 C ATOM 516 O THR A 36 4.573 -4.970 -7.788 1.00 33.34 O ATOM 517 CB THR A 36 6.212 -7.501 -9.050 1.00 64.32 C ATOM 518 OG1 THR A 36 7.477 -8.130 -8.815 1.00 10.50 O ATOM 519 CG2 THR A 36 5.652 -7.963 -10.386 1.00 54.20 C ATOM 0 H THR A 36 6.795 -5.404 -7.050 1.00 20.42 H new ATOM 0 HA THR A 36 6.833 -5.642 -9.956 1.00 73.01 H new ATOM 0 HB THR A 36 5.513 -7.785 -8.263 1.00 64.32 H new ATOM 0 HG1 THR A 36 7.786 -8.560 -9.639 1.00 10.50 H new ATOM 0 HG21 THR A 36 5.547 -9.048 -10.381 1.00 54.20 H new ATOM 0 HG22 THR A 36 4.676 -7.505 -10.550 1.00 54.20 H new ATOM 0 HG23 THR A 36 6.330 -7.668 -11.187 1.00 54.20 H new ATOM 527 N CYS A 37 4.302 -5.185 -10.011 1.00 2.25 N ATOM 528 CA CYS A 37 2.972 -4.586 -10.017 1.00 22.01 C ATOM 529 C CYS A 37 1.902 -5.641 -10.282 1.00 25.42 C ATOM 530 O CYS A 37 1.860 -6.245 -11.354 1.00 4.51 O ATOM 531 CB CYS A 37 2.891 -3.485 -11.076 1.00 63.21 C ATOM 532 SG CYS A 37 1.285 -2.627 -11.133 1.00 51.15 S ATOM 0 H CYS A 37 4.638 -5.475 -10.929 1.00 2.25 H new ATOM 0 HA CYS A 37 2.792 -4.150 -9.034 1.00 22.01 H new ATOM 0 HB2 CYS A 37 3.676 -2.753 -10.885 1.00 63.21 H new ATOM 0 HB3 CYS A 37 3.093 -3.921 -12.054 1.00 63.21 H new ATOM 537 N CYS A 38 1.038 -5.860 -9.296 1.00 0.43 N ATOM 538 CA CYS A 38 -0.033 -6.841 -9.420 1.00 71.24 C ATOM 539 C CYS A 38 -1.351 -6.166 -9.787 1.00 4.23 C ATOM 540 O CYS A 38 -1.818 -5.268 -9.085 1.00 14.21 O ATOM 541 CB CYS A 38 -0.193 -7.621 -8.113 1.00 52.21 C ATOM 542 SG CYS A 38 1.172 -8.775 -7.764 1.00 21.13 S ATOM 0 H CYS A 38 1.059 -5.370 -8.401 1.00 0.43 H new ATOM 0 HA CYS A 38 0.234 -7.533 -10.218 1.00 71.24 H new ATOM 0 HB2 CYS A 38 -0.276 -6.913 -7.288 1.00 52.21 H new ATOM 0 HB3 CYS A 38 -1.128 -8.181 -8.148 1.00 52.21 H new ATOM 547 N THR A 39 -1.946 -6.603 -10.893 1.00 2.25 N ATOM 548 CA THR A 39 -3.209 -6.040 -11.354 1.00 21.12 C ATOM 549 C THR A 39 -4.294 -7.109 -11.422 1.00 0.23 C ATOM 550 O THR A 39 -4.017 -8.306 -11.493 1.00 62.24 O ATOM 551 CB THR A 39 -3.059 -5.387 -12.740 1.00 75.44 C ATOM 552 OG1 THR A 39 -2.079 -6.091 -13.511 1.00 21.31 O ATOM 553 CG2 THR A 39 -2.656 -3.927 -12.610 1.00 52.10 C ATOM 0 H THR A 39 -1.573 -7.345 -11.486 1.00 2.25 H new ATOM 0 HA THR A 39 -3.499 -5.277 -10.631 1.00 21.12 H new ATOM 0 HB THR A 39 -4.023 -5.437 -13.246 1.00 75.44 H new ATOM 0 HG1 THR A 39 -2.209 -7.056 -13.403 1.00 21.31 H new ATOM 0 HG21 THR A 39 -2.556 -3.487 -13.602 1.00 52.10 H new ATOM 0 HG22 THR A 39 -3.419 -3.387 -12.049 1.00 52.10 H new ATOM 0 HG23 THR A 39 -1.703 -3.858 -12.085 1.00 52.10 H new ATOM 561 N PRO A 40 -5.561 -6.669 -11.399 1.00 62.03 N ATOM 562 CA PRO A 40 -5.903 -5.246 -11.313 1.00 54.23 C ATOM 563 C PRO A 40 -5.570 -4.651 -9.950 1.00 1.43 C ATOM 564 O PRO A 40 -5.158 -5.364 -9.035 1.00 53.42 O ATOM 565 CB PRO A 40 -7.416 -5.231 -11.548 1.00 41.11 C ATOM 566 CG PRO A 40 -7.879 -6.581 -11.124 1.00 74.54 C ATOM 567 CD PRO A 40 -6.757 -7.527 -11.456 1.00 52.00 C ATOM 0 HA PRO A 40 -5.340 -4.647 -12.029 1.00 54.23 H new ATOM 0 HB2 PRO A 40 -7.899 -4.446 -10.966 1.00 41.11 H new ATOM 0 HB3 PRO A 40 -7.652 -5.042 -12.595 1.00 41.11 H new ATOM 0 HG2 PRO A 40 -8.102 -6.600 -10.057 1.00 74.54 H new ATOM 0 HG3 PRO A 40 -8.794 -6.862 -11.646 1.00 74.54 H new ATOM 0 HD2 PRO A 40 -6.698 -8.347 -10.741 1.00 52.00 H new ATOM 0 HD3 PRO A 40 -6.885 -7.973 -12.442 1.00 52.00 H new ATOM 575 N ALA A 41 -5.749 -3.340 -9.822 1.00 33.24 N ATOM 576 CA ALA A 41 -5.469 -2.650 -8.569 1.00 2.11 C ATOM 577 C ALA A 41 -6.559 -2.921 -7.537 1.00 52.44 C ATOM 578 O ALA A 41 -7.677 -2.417 -7.655 1.00 21.35 O ATOM 579 CB ALA A 41 -5.328 -1.154 -8.811 1.00 21.31 C ATOM 0 H ALA A 41 -6.087 -2.735 -10.571 1.00 33.24 H new ATOM 0 HA ALA A 41 -4.528 -3.033 -8.174 1.00 2.11 H new ATOM 0 HB1 ALA A 41 -5.119 -0.651 -7.867 1.00 21.31 H new ATOM 0 HB2 ALA A 41 -4.509 -0.974 -9.507 1.00 21.31 H new ATOM 0 HB3 ALA A 41 -6.255 -0.765 -9.232 1.00 21.31 H new ATOM 585 N ASP A 42 -6.227 -3.719 -6.528 1.00 43.12 N ATOM 586 CA ASP A 42 -7.177 -4.056 -5.476 1.00 31.45 C ATOM 587 C ASP A 42 -7.047 -3.096 -4.297 1.00 21.34 C ATOM 588 O ASP A 42 -8.033 -2.778 -3.631 1.00 24.12 O ATOM 589 CB ASP A 42 -6.960 -5.495 -5.005 1.00 5.13 C ATOM 590 CG ASP A 42 -7.418 -6.515 -6.027 1.00 41.24 C ATOM 591 OD1 ASP A 42 -7.394 -6.197 -7.235 1.00 12.42 O ATOM 592 OD2 ASP A 42 -7.800 -7.632 -5.621 1.00 62.21 O ATOM 0 H ASP A 42 -5.307 -4.144 -6.417 1.00 43.12 H new ATOM 0 HA ASP A 42 -8.183 -3.964 -5.886 1.00 31.45 H new ATOM 0 HB2 ASP A 42 -5.902 -5.649 -4.792 1.00 5.13 H new ATOM 0 HB3 ASP A 42 -7.499 -5.654 -4.071 1.00 5.13 H new TER 597 ASP A 42