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 32:sc= 0.482 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.125 K(o=-0.13,f=-1.4!) 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 -121:sc= 1.29 USER MOD Single : A 16 TYR OH : rot 180:sc= -0.0509 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= -0.0127 USER MOD Single : A 27 THR OG1 : rot 180:sc=-0.00521 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= -0.147 USER MOD Single : A 39 THR OG1 : rot 44:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 8 N THR A 2 2.371 1.469 -3.543 1.00 75.43 N ATOM 9 CA THR A 2 2.301 2.593 -4.469 1.00 32.22 C ATOM 10 C THR A 2 1.437 2.255 -5.678 1.00 45.25 C ATOM 11 O THR A 2 1.130 1.090 -5.929 1.00 21.23 O ATOM 12 CB THR A 2 3.703 3.009 -4.953 1.00 12.15 C ATOM 13 OG1 THR A 2 4.670 2.755 -3.929 1.00 25.23 O ATOM 14 CG2 THR A 2 3.729 4.483 -5.328 1.00 11.53 C ATOM 0 HA THR A 2 1.851 3.424 -3.926 1.00 32.22 H new ATOM 0 HB THR A 2 3.948 2.420 -5.837 1.00 12.15 H new ATOM 0 HG1 THR A 2 4.394 1.975 -3.404 1.00 25.23 H new ATOM 0 HG21 THR A 2 4.729 4.755 -5.667 1.00 11.53 H new ATOM 0 HG22 THR A 2 3.012 4.668 -6.128 1.00 11.53 H new ATOM 0 HG23 THR A 2 3.465 5.084 -4.458 1.00 11.53 H new ATOM 22 N ALA A 3 1.049 3.282 -6.428 1.00 12.51 N ATOM 23 CA ALA A 3 0.224 3.094 -7.614 1.00 74.34 C ATOM 24 C ALA A 3 1.084 2.894 -8.856 1.00 43.44 C ATOM 25 O ALA A 3 1.955 3.712 -9.159 1.00 71.01 O ATOM 26 CB ALA A 3 -0.710 4.281 -7.801 1.00 74.11 C ATOM 0 H ALA A 3 1.293 4.253 -6.234 1.00 12.51 H new ATOM 0 HA ALA A 3 -0.374 2.194 -7.471 1.00 74.34 H new ATOM 0 HB1 ALA A 3 -1.320 4.127 -8.691 1.00 74.11 H new ATOM 0 HB2 ALA A 3 -1.357 4.376 -6.929 1.00 74.11 H new ATOM 0 HB3 ALA A 3 -0.122 5.192 -7.917 1.00 74.11 H new ATOM 32 N CYS A 4 0.837 1.804 -9.574 1.00 34.45 N ATOM 33 CA CYS A 4 1.590 1.495 -10.783 1.00 3.34 C ATOM 34 C CYS A 4 0.652 1.278 -11.967 1.00 61.30 C ATOM 35 O CYS A 4 -0.564 1.191 -11.801 1.00 61.31 O ATOM 36 CB CYS A 4 2.455 0.252 -10.568 1.00 3.21 C ATOM 37 SG CYS A 4 1.566 -1.152 -9.822 1.00 15.22 S ATOM 0 H CYS A 4 0.119 1.118 -9.339 1.00 34.45 H new ATOM 0 HA CYS A 4 2.237 2.344 -11.005 1.00 3.34 H new ATOM 0 HB2 CYS A 4 2.867 -0.061 -11.527 1.00 3.21 H new ATOM 0 HB3 CYS A 4 3.298 0.515 -9.929 1.00 3.21 H new ATOM 42 N SER A 5 1.228 1.190 -13.162 1.00 31.44 N ATOM 43 CA SER A 5 0.444 0.986 -14.374 1.00 73.12 C ATOM 44 C SER A 5 1.105 -0.048 -15.281 1.00 51.41 C ATOM 45 O SER A 5 2.332 -0.116 -15.374 1.00 52.32 O ATOM 46 CB SER A 5 0.275 2.307 -15.126 1.00 63.04 C ATOM 47 OG SER A 5 1.180 3.287 -14.646 1.00 73.50 O ATOM 0 H SER A 5 2.234 1.257 -13.316 1.00 31.44 H new ATOM 0 HA SER A 5 -0.538 0.614 -14.083 1.00 73.12 H new ATOM 0 HB2 SER A 5 0.440 2.146 -16.191 1.00 63.04 H new ATOM 0 HB3 SER A 5 -0.748 2.665 -15.012 1.00 63.04 H new ATOM 0 HG SER A 5 1.053 4.121 -15.144 1.00 73.50 H new ATOM 53 N CYS A 6 0.285 -0.851 -15.949 1.00 75.04 N ATOM 54 CA CYS A 6 0.787 -1.882 -16.849 1.00 72.41 C ATOM 55 C CYS A 6 0.599 -1.471 -18.306 1.00 71.44 C ATOM 56 O CYS A 6 1.161 -2.085 -19.213 1.00 15.23 O ATOM 57 CB CYS A 6 0.073 -3.210 -16.586 1.00 73.01 C ATOM 58 SG CYS A 6 0.889 -4.258 -15.340 1.00 73.41 S ATOM 0 H CYS A 6 -0.732 -0.808 -15.884 1.00 75.04 H new ATOM 0 HA CYS A 6 1.853 -2.006 -16.660 1.00 72.41 H new ATOM 0 HB2 CYS A 6 -0.947 -3.004 -16.260 1.00 73.01 H new ATOM 0 HB3 CYS A 6 0.003 -3.764 -17.522 1.00 73.01 H new ATOM 63 N GLY A 7 -0.195 -0.427 -18.523 1.00 73.44 N ATOM 64 CA GLY A 7 -0.443 0.049 -19.873 1.00 20.44 C ATOM 65 C GLY A 7 -1.631 0.987 -19.946 1.00 71.24 C ATOM 66 O GLY A 7 -1.473 2.180 -20.199 1.00 72.01 O ATOM 0 H GLY A 7 -0.671 0.098 -17.789 1.00 73.44 H new ATOM 0 HA2 GLY A 7 0.445 0.562 -20.243 1.00 20.44 H new ATOM 0 HA3 GLY A 7 -0.616 -0.804 -20.530 1.00 20.44 H new ATOM 70 N ASN A 8 -2.825 0.446 -19.728 1.00 75.31 N ATOM 71 CA ASN A 8 -4.046 1.243 -19.774 1.00 63.00 C ATOM 72 C ASN A 8 -4.892 1.015 -18.526 1.00 1.24 C ATOM 73 O ASN A 8 -6.106 1.218 -18.540 1.00 43.43 O ATOM 74 CB ASN A 8 -4.858 0.897 -21.024 1.00 11.32 C ATOM 75 CG ASN A 8 -5.799 2.016 -21.429 1.00 34.34 C ATOM 76 OD1 ASN A 8 -5.510 3.193 -21.217 1.00 51.24 O ATOM 77 ND2 ASN A 8 -6.934 1.651 -22.013 1.00 73.50 N ATOM 0 H ASN A 8 -2.973 -0.541 -19.518 1.00 75.31 H new ATOM 0 HA ASN A 8 -3.763 2.295 -19.812 1.00 63.00 H new ATOM 0 HB2 ASN A 8 -4.178 0.682 -21.848 1.00 11.32 H new ATOM 0 HB3 ASN A 8 -5.434 -0.010 -20.841 1.00 11.32 H new ATOM 0 HD21 ASN A 8 -7.608 2.359 -22.306 1.00 73.50 H new ATOM 0 HD22 ASN A 8 -7.132 0.663 -22.169 1.00 73.50 H new ATOM 84 N SER A 9 -4.241 0.593 -17.446 1.00 13.33 N ATOM 85 CA SER A 9 -4.934 0.334 -16.188 1.00 45.44 C ATOM 86 C SER A 9 -4.012 0.588 -14.999 1.00 12.01 C ATOM 87 O SER A 9 -2.806 0.773 -15.161 1.00 12.03 O ATOM 88 CB SER A 9 -5.448 -1.105 -16.152 1.00 21.23 C ATOM 89 OG SER A 9 -6.488 -1.251 -15.200 1.00 72.30 O ATOM 0 H SER A 9 -3.236 0.423 -17.417 1.00 13.33 H new ATOM 0 HA SER A 9 -5.782 1.016 -16.120 1.00 45.44 H new ATOM 0 HB2 SER A 9 -5.812 -1.389 -17.139 1.00 21.23 H new ATOM 0 HB3 SER A 9 -4.629 -1.781 -15.907 1.00 21.23 H new ATOM 0 HG SER A 9 -6.801 -2.180 -15.197 1.00 72.30 H new ATOM 95 N LYS A 10 -4.590 0.594 -13.802 1.00 52.14 N ATOM 96 CA LYS A 10 -3.824 0.824 -12.584 1.00 21.23 C ATOM 97 C LYS A 10 -3.644 -0.474 -11.803 1.00 25.35 C ATOM 98 O LYS A 10 -4.477 -1.375 -11.877 1.00 35.41 O ATOM 99 CB LYS A 10 -4.520 1.866 -11.707 1.00 11.42 C ATOM 100 CG LYS A 10 -4.729 3.202 -12.400 1.00 74.50 C ATOM 101 CD LYS A 10 -5.748 4.058 -11.666 1.00 60.41 C ATOM 102 CE LYS A 10 -5.117 4.793 -10.494 1.00 32.53 C ATOM 103 NZ LYS A 10 -6.074 5.735 -9.850 1.00 22.33 N ATOM 0 H LYS A 10 -5.587 0.442 -13.650 1.00 52.14 H new ATOM 0 HA LYS A 10 -2.840 1.197 -12.868 1.00 21.23 H new ATOM 0 HB2 LYS A 10 -5.487 1.475 -11.391 1.00 11.42 H new ATOM 0 HB3 LYS A 10 -3.929 2.023 -10.805 1.00 11.42 H new ATOM 0 HG2 LYS A 10 -3.780 3.735 -12.459 1.00 74.50 H new ATOM 0 HG3 LYS A 10 -5.064 3.033 -13.424 1.00 74.50 H new ATOM 0 HD2 LYS A 10 -6.184 4.779 -12.357 1.00 60.41 H new ATOM 0 HD3 LYS A 10 -6.562 3.429 -11.306 1.00 60.41 H new ATOM 0 HE2 LYS A 10 -4.768 4.070 -9.757 1.00 32.53 H new ATOM 0 HE3 LYS A 10 -4.242 5.344 -10.839 1.00 32.53 H new ATOM 0 HZ1 LYS A 10 -5.606 6.216 -9.056 1.00 22.33 H new ATOM 0 HZ2 LYS A 10 -6.388 6.441 -10.546 1.00 22.33 H new ATOM 0 HZ3 LYS A 10 -6.897 5.206 -9.498 1.00 22.33 H new ATOM 117 N GLY A 11 -2.550 -0.561 -11.052 1.00 21.34 N ATOM 118 CA GLY A 11 -2.281 -1.752 -10.266 1.00 54.53 C ATOM 119 C GLY A 11 -1.616 -1.435 -8.941 1.00 40.24 C ATOM 120 O GLY A 11 -1.425 -0.267 -8.599 1.00 65.42 O ATOM 0 H GLY A 11 -1.845 0.172 -10.974 1.00 21.34 H new ATOM 0 HA2 GLY A 11 -3.216 -2.281 -10.082 1.00 54.53 H new ATOM 0 HA3 GLY A 11 -1.642 -2.424 -10.838 1.00 54.53 H new ATOM 124 N ILE A 12 -1.263 -2.476 -8.194 1.00 73.10 N ATOM 125 CA ILE A 12 -0.616 -2.302 -6.900 1.00 71.34 C ATOM 126 C ILE A 12 0.865 -2.658 -6.973 1.00 55.31 C ATOM 127 O ILE A 12 1.230 -3.758 -7.389 1.00 1.52 O ATOM 128 CB ILE A 12 -1.287 -3.165 -5.815 1.00 20.01 C ATOM 129 CG1 ILE A 12 -2.765 -2.796 -5.679 1.00 55.31 C ATOM 130 CG2 ILE A 12 -0.569 -2.996 -4.485 1.00 64.43 C ATOM 131 CD1 ILE A 12 -2.995 -1.339 -5.340 1.00 42.11 C ATOM 0 H ILE A 12 -1.414 -3.448 -8.463 1.00 73.10 H new ATOM 0 HA ILE A 12 -0.721 -1.250 -6.633 1.00 71.34 H new ATOM 0 HB ILE A 12 -1.220 -4.212 -6.112 1.00 20.01 H new ATOM 0 HG12 ILE A 12 -3.277 -3.029 -6.613 1.00 55.31 H new ATOM 0 HG13 ILE A 12 -3.216 -3.417 -4.905 1.00 55.31 H new ATOM 0 HG21 ILE A 12 -1.055 -3.612 -3.728 1.00 64.43 H new ATOM 0 HG22 ILE A 12 0.471 -3.305 -4.591 1.00 64.43 H new ATOM 0 HG23 ILE A 12 -0.608 -1.950 -4.181 1.00 64.43 H new ATOM 0 HD11 ILE A 12 -4.065 -1.149 -5.259 1.00 42.11 H new ATOM 0 HD12 ILE A 12 -2.512 -1.106 -4.391 1.00 42.11 H new ATOM 0 HD13 ILE A 12 -2.573 -0.712 -6.125 1.00 42.11 H new ATOM 143 N TYR A 13 1.713 -1.720 -6.566 1.00 32.03 N ATOM 144 CA TYR A 13 3.156 -1.933 -6.586 1.00 74.42 C ATOM 145 C TYR A 13 3.623 -2.614 -5.303 1.00 60.44 C ATOM 146 O TYR A 13 3.593 -2.020 -4.226 1.00 15.33 O ATOM 147 CB TYR A 13 3.887 -0.603 -6.766 1.00 53.12 C ATOM 148 CG TYR A 13 5.374 -0.689 -6.508 1.00 11.35 C ATOM 149 CD1 TYR A 13 6.111 -1.785 -6.939 1.00 4.25 C ATOM 150 CD2 TYR A 13 6.041 0.325 -5.831 1.00 24.11 C ATOM 151 CE1 TYR A 13 7.471 -1.868 -6.703 1.00 35.52 C ATOM 152 CE2 TYR A 13 7.400 0.250 -5.592 1.00 54.21 C ATOM 153 CZ TYR A 13 8.110 -0.848 -6.030 1.00 41.11 C ATOM 154 OH TYR A 13 9.463 -0.927 -5.793 1.00 43.54 O ATOM 0 H TYR A 13 1.427 -0.805 -6.218 1.00 32.03 H new ATOM 0 HA TYR A 13 3.390 -2.584 -7.428 1.00 74.42 H new ATOM 0 HB2 TYR A 13 3.723 -0.243 -7.782 1.00 53.12 H new ATOM 0 HB3 TYR A 13 3.452 0.135 -6.092 1.00 53.12 H new ATOM 0 HD1 TYR A 13 5.614 -2.585 -7.467 1.00 4.25 H new ATOM 0 HD2 TYR A 13 5.488 1.186 -5.486 1.00 24.11 H new ATOM 0 HE1 TYR A 13 8.030 -2.727 -7.044 1.00 35.52 H new ATOM 0 HE2 TYR A 13 7.903 1.047 -5.065 1.00 54.21 H new ATOM 0 HH TYR A 13 9.628 -0.896 -4.828 1.00 43.54 H new ATOM 164 N TRP A 14 4.056 -3.864 -5.428 1.00 53.33 N ATOM 165 CA TRP A 14 4.531 -4.627 -4.280 1.00 10.43 C ATOM 166 C TRP A 14 6.055 -4.629 -4.221 1.00 60.20 C ATOM 167 O TRP A 14 6.720 -5.102 -5.142 1.00 53.32 O ATOM 168 CB TRP A 14 4.008 -6.062 -4.343 1.00 65.00 C ATOM 169 CG TRP A 14 2.511 -6.150 -4.349 1.00 4.52 C ATOM 170 CD1 TRP A 14 1.687 -6.004 -5.427 1.00 34.41 C ATOM 171 CD2 TRP A 14 1.664 -6.400 -3.222 1.00 61.14 C ATOM 172 NE1 TRP A 14 0.376 -6.150 -5.039 1.00 12.40 N ATOM 173 CE2 TRP A 14 0.336 -6.394 -3.692 1.00 73.23 C ATOM 174 CE3 TRP A 14 1.897 -6.632 -1.865 1.00 21.01 C ATOM 175 CZ2 TRP A 14 -0.752 -6.609 -2.850 1.00 22.24 C ATOM 176 CZ3 TRP A 14 0.817 -6.844 -1.030 1.00 54.02 C ATOM 177 CH2 TRP A 14 -0.495 -6.833 -1.525 1.00 62.11 C ATOM 0 H TRP A 14 4.088 -4.370 -6.313 1.00 53.33 H new ATOM 0 HA TRP A 14 4.152 -4.150 -3.376 1.00 10.43 H new ATOM 0 HB2 TRP A 14 4.397 -6.543 -5.240 1.00 65.00 H new ATOM 0 HB3 TRP A 14 4.394 -6.619 -3.490 1.00 65.00 H new ATOM 0 HD1 TRP A 14 2.016 -5.803 -6.436 1.00 34.41 H new ATOM 0 HE1 TRP A 14 -0.435 -6.087 -5.654 1.00 12.40 H new ATOM 0 HE3 TRP A 14 2.904 -6.645 -1.475 1.00 21.01 H new ATOM 0 HZ2 TRP A 14 -1.763 -6.599 -3.229 1.00 22.24 H new ATOM 0 HZ3 TRP A 14 0.986 -7.021 0.022 1.00 54.02 H new ATOM 0 HH2 TRP A 14 -1.318 -7.005 -0.847 1.00 62.11 H new ATOM 188 N PHE A 15 6.601 -4.099 -3.132 1.00 25.02 N ATOM 189 CA PHE A 15 8.048 -4.040 -2.954 1.00 13.30 C ATOM 190 C PHE A 15 8.635 -5.440 -2.806 1.00 64.42 C ATOM 191 O PHE A 15 8.343 -6.150 -1.844 1.00 34.31 O ATOM 192 CB PHE A 15 8.398 -3.196 -1.727 1.00 54.53 C ATOM 193 CG PHE A 15 8.399 -1.718 -1.995 1.00 72.24 C ATOM 194 CD1 PHE A 15 9.383 -1.144 -2.785 1.00 34.24 C ATOM 195 CD2 PHE A 15 7.415 -0.903 -1.461 1.00 0.14 C ATOM 196 CE1 PHE A 15 9.386 0.215 -3.034 1.00 12.11 C ATOM 197 CE2 PHE A 15 7.412 0.457 -1.707 1.00 1.41 C ATOM 198 CZ PHE A 15 8.400 1.016 -2.494 1.00 40.40 C ATOM 0 H PHE A 15 6.064 -3.704 -2.360 1.00 25.02 H new ATOM 0 HA PHE A 15 8.479 -3.576 -3.841 1.00 13.30 H new ATOM 0 HB2 PHE A 15 7.684 -3.412 -0.932 1.00 54.53 H new ATOM 0 HB3 PHE A 15 9.382 -3.491 -1.362 1.00 54.53 H new ATOM 0 HD1 PHE A 15 10.156 -1.766 -3.211 1.00 34.24 H new ATOM 0 HD2 PHE A 15 6.641 -1.335 -0.845 1.00 0.14 H new ATOM 0 HE1 PHE A 15 10.159 0.650 -3.650 1.00 12.11 H new ATOM 0 HE2 PHE A 15 6.639 1.081 -1.285 1.00 1.41 H new ATOM 0 HZ PHE A 15 8.401 2.079 -2.687 1.00 40.40 H new ATOM 208 N TYR A 16 9.464 -5.832 -3.767 1.00 62.14 N ATOM 209 CA TYR A 16 10.091 -7.149 -3.748 1.00 10.34 C ATOM 210 C TYR A 16 9.045 -8.247 -3.587 1.00 40.11 C ATOM 211 O TYR A 16 8.997 -8.930 -2.564 1.00 22.11 O ATOM 212 CB TYR A 16 11.113 -7.232 -2.612 1.00 31.14 C ATOM 213 CG TYR A 16 12.300 -6.315 -2.796 1.00 74.05 C ATOM 214 CD1 TYR A 16 12.189 -4.948 -2.570 1.00 21.23 C ATOM 215 CD2 TYR A 16 13.533 -6.814 -3.198 1.00 52.32 C ATOM 216 CE1 TYR A 16 13.271 -4.106 -2.738 1.00 32.04 C ATOM 217 CE2 TYR A 16 14.620 -5.980 -3.367 1.00 44.41 C ATOM 218 CZ TYR A 16 14.485 -4.627 -3.136 1.00 51.33 C ATOM 219 OH TYR A 16 15.566 -3.791 -3.304 1.00 54.42 O ATOM 0 H TYR A 16 9.718 -5.256 -4.570 1.00 62.14 H new ATOM 0 HA TYR A 16 10.602 -7.296 -4.700 1.00 10.34 H new ATOM 0 HB2 TYR A 16 10.619 -6.988 -1.672 1.00 31.14 H new ATOM 0 HB3 TYR A 16 11.468 -8.259 -2.528 1.00 31.14 H new ATOM 0 HD1 TYR A 16 11.240 -4.537 -2.258 1.00 21.23 H new ATOM 0 HD2 TYR A 16 13.643 -7.873 -3.381 1.00 52.32 H new ATOM 0 HE1 TYR A 16 13.167 -3.046 -2.559 1.00 32.04 H new ATOM 0 HE2 TYR A 16 15.571 -6.385 -3.679 1.00 44.41 H new ATOM 0 HH TYR A 16 16.345 -4.315 -3.585 1.00 54.42 H new ATOM 229 N ARG A 17 8.208 -8.412 -4.607 1.00 10.24 N ATOM 230 CA ARG A 17 7.162 -9.427 -4.581 1.00 0.21 C ATOM 231 C ARG A 17 6.854 -9.927 -5.989 1.00 43.23 C ATOM 232 O ARG A 17 5.851 -9.558 -6.600 1.00 21.01 O ATOM 233 CB ARG A 17 5.892 -8.864 -3.939 1.00 61.41 C ATOM 234 CG ARG A 17 5.732 -9.241 -2.475 1.00 60.04 C ATOM 235 CD ARG A 17 4.434 -8.696 -1.900 1.00 20.54 C ATOM 236 NE ARG A 17 3.944 -9.509 -0.789 1.00 62.42 N ATOM 237 CZ ARG A 17 4.505 -9.522 0.415 1.00 22.43 C ATOM 238 NH1 ARG A 17 5.569 -8.771 0.663 1.00 2.33 N ATOM 239 NH2 ARG A 17 4.002 -10.288 1.375 1.00 63.12 N ATOM 0 H ARG A 17 8.234 -7.856 -5.461 1.00 10.24 H new ATOM 0 HA ARG A 17 7.520 -10.267 -3.986 1.00 0.21 H new ATOM 0 HB2 ARG A 17 5.901 -7.778 -4.027 1.00 61.41 H new ATOM 0 HB3 ARG A 17 5.025 -9.221 -4.494 1.00 61.41 H new ATOM 0 HG2 ARG A 17 5.749 -10.326 -2.373 1.00 60.04 H new ATOM 0 HG3 ARG A 17 6.576 -8.854 -1.904 1.00 60.04 H new ATOM 0 HD2 ARG A 17 4.590 -7.672 -1.559 1.00 20.54 H new ATOM 0 HD3 ARG A 17 3.677 -8.659 -2.684 1.00 20.54 H new ATOM 0 HE ARG A 17 3.127 -10.099 -0.947 1.00 62.42 H new ATOM 0 HH11 ARG A 17 5.959 -8.181 -0.072 1.00 2.33 H new ATOM 0 HH12 ARG A 17 5.997 -8.783 1.589 1.00 2.33 H new ATOM 0 HH21 ARG A 17 3.184 -10.868 1.189 1.00 63.12 H new ATOM 0 HH22 ARG A 17 4.434 -10.297 2.299 1.00 63.12 H new ATOM 253 N PRO A 18 7.738 -10.786 -6.519 1.00 40.01 N ATOM 254 CA PRO A 18 7.582 -11.354 -7.861 1.00 23.23 C ATOM 255 C PRO A 18 6.425 -12.344 -7.941 1.00 3.11 C ATOM 256 O PRO A 18 6.054 -12.793 -9.024 1.00 71.21 O ATOM 257 CB PRO A 18 8.914 -12.070 -8.100 1.00 24.23 C ATOM 258 CG PRO A 18 9.423 -12.388 -6.736 1.00 23.35 C ATOM 259 CD PRO A 18 8.957 -11.268 -5.848 1.00 1.03 C ATOM 0 HA PRO A 18 7.354 -10.589 -8.603 1.00 23.23 H new ATOM 0 HB2 PRO A 18 8.776 -12.975 -8.692 1.00 24.23 H new ATOM 0 HB3 PRO A 18 9.612 -11.435 -8.645 1.00 24.23 H new ATOM 0 HG2 PRO A 18 9.037 -13.347 -6.389 1.00 23.35 H new ATOM 0 HG3 PRO A 18 10.510 -12.462 -6.733 1.00 23.35 H new ATOM 0 HD2 PRO A 18 8.748 -11.617 -4.837 1.00 1.03 H new ATOM 0 HD3 PRO A 18 9.708 -10.482 -5.765 1.00 1.03 H new ATOM 267 N SER A 19 5.858 -12.678 -6.786 1.00 11.22 N ATOM 268 CA SER A 19 4.744 -13.617 -6.725 1.00 41.20 C ATOM 269 C SER A 19 3.540 -12.988 -6.028 1.00 63.52 C ATOM 270 O SER A 19 3.501 -12.887 -4.802 1.00 44.00 O ATOM 271 CB SER A 19 5.163 -14.892 -5.991 1.00 25.11 C ATOM 272 OG SER A 19 6.472 -15.289 -6.365 1.00 12.14 O ATOM 0 H SER A 19 6.152 -12.312 -5.880 1.00 11.22 H new ATOM 0 HA SER A 19 4.459 -13.871 -7.746 1.00 41.20 H new ATOM 0 HB2 SER A 19 5.124 -14.725 -4.915 1.00 25.11 H new ATOM 0 HB3 SER A 19 4.459 -15.693 -6.215 1.00 25.11 H new ATOM 0 HG SER A 19 6.717 -16.105 -5.881 1.00 12.14 H new ATOM 278 N CYS A 20 2.560 -12.568 -6.821 1.00 0.52 N ATOM 279 CA CYS A 20 1.355 -11.947 -6.283 1.00 61.00 C ATOM 280 C CYS A 20 0.672 -12.870 -5.277 1.00 0.44 C ATOM 281 O CYS A 20 0.816 -14.091 -5.319 1.00 52.32 O ATOM 282 CB CYS A 20 0.385 -11.602 -7.415 1.00 4.32 C ATOM 283 SG CYS A 20 1.037 -10.389 -8.608 1.00 14.22 S ATOM 0 H CYS A 20 2.576 -12.646 -7.838 1.00 0.52 H new ATOM 0 HA CYS A 20 1.646 -11.030 -5.771 1.00 61.00 H new ATOM 0 HB2 CYS A 20 0.125 -12.517 -7.948 1.00 4.32 H new ATOM 0 HB3 CYS A 20 -0.537 -11.212 -6.983 1.00 4.32 H new ATOM 288 N PRO A 21 -0.090 -12.271 -4.349 1.00 64.02 N ATOM 289 CA PRO A 21 -0.811 -13.019 -3.314 1.00 54.45 C ATOM 290 C PRO A 21 -1.971 -13.828 -3.886 1.00 43.35 C ATOM 291 O PRO A 21 -2.516 -13.493 -4.939 1.00 13.14 O ATOM 292 CB PRO A 21 -1.333 -11.922 -2.383 1.00 25.23 C ATOM 293 CG PRO A 21 -1.427 -10.708 -3.241 1.00 71.11 C ATOM 294 CD PRO A 21 -0.307 -10.819 -4.238 1.00 51.12 C ATOM 0 HA PRO A 21 -0.171 -13.749 -2.818 1.00 54.45 H new ATOM 0 HB2 PRO A 21 -2.304 -12.187 -1.965 1.00 25.23 H new ATOM 0 HB3 PRO A 21 -0.657 -11.761 -1.543 1.00 25.23 H new ATOM 0 HG2 PRO A 21 -2.393 -10.659 -3.743 1.00 71.11 H new ATOM 0 HG3 PRO A 21 -1.331 -9.800 -2.645 1.00 71.11 H new ATOM 0 HD2 PRO A 21 -0.578 -10.379 -5.198 1.00 51.12 H new ATOM 0 HD3 PRO A 21 0.590 -10.304 -3.894 1.00 51.12 H new ATOM 302 N THR A 22 -2.343 -14.895 -3.186 1.00 71.35 N ATOM 303 CA THR A 22 -3.437 -15.753 -3.626 1.00 13.44 C ATOM 304 C THR A 22 -4.765 -15.294 -3.034 1.00 34.11 C ATOM 305 O THR A 22 -5.830 -15.559 -3.593 1.00 71.33 O ATOM 306 CB THR A 22 -3.192 -17.221 -3.232 1.00 34.44 C ATOM 307 OG1 THR A 22 -2.868 -17.308 -1.840 1.00 73.40 O ATOM 308 CG2 THR A 22 -2.067 -17.822 -4.059 1.00 63.43 C ATOM 0 H THR A 22 -1.903 -15.186 -2.313 1.00 71.35 H new ATOM 0 HA THR A 22 -3.481 -15.679 -4.713 1.00 13.44 H new ATOM 0 HB THR A 22 -4.105 -17.784 -3.427 1.00 34.44 H new ATOM 0 HG1 THR A 22 -2.715 -18.245 -1.598 1.00 73.40 H new ATOM 0 HG21 THR A 22 -1.912 -18.860 -3.763 1.00 63.43 H new ATOM 0 HG22 THR A 22 -2.331 -17.782 -5.116 1.00 63.43 H new ATOM 0 HG23 THR A 22 -1.150 -17.256 -3.892 1.00 63.43 H new ATOM 316 N ASP A 23 -4.697 -14.606 -1.900 1.00 43.51 N ATOM 317 CA ASP A 23 -5.895 -14.109 -1.233 1.00 63.24 C ATOM 318 C ASP A 23 -6.586 -13.044 -2.080 1.00 34.55 C ATOM 319 O ASP A 23 -7.790 -12.820 -1.950 1.00 70.52 O ATOM 320 CB ASP A 23 -5.540 -13.536 0.140 1.00 61.20 C ATOM 321 CG ASP A 23 -5.250 -14.618 1.161 1.00 11.24 C ATOM 322 OD1 ASP A 23 -4.077 -15.036 1.267 1.00 74.11 O ATOM 323 OD2 ASP A 23 -6.195 -15.046 1.857 1.00 41.33 O ATOM 0 H ASP A 23 -3.824 -14.379 -1.423 1.00 43.51 H new ATOM 0 HA ASP A 23 -6.582 -14.945 -1.102 1.00 63.24 H new ATOM 0 HB2 ASP A 23 -4.670 -12.887 0.046 1.00 61.20 H new ATOM 0 HB3 ASP A 23 -6.363 -12.916 0.496 1.00 61.20 H new ATOM 328 N ARG A 24 -5.816 -12.390 -2.943 1.00 75.24 N ATOM 329 CA ARG A 24 -6.354 -11.348 -3.809 1.00 12.44 C ATOM 330 C ARG A 24 -6.845 -11.935 -5.128 1.00 21.41 C ATOM 331 O ARG A 24 -6.717 -13.135 -5.371 1.00 33.35 O ATOM 332 CB ARG A 24 -5.291 -10.280 -4.077 1.00 74.32 C ATOM 333 CG ARG A 24 -4.758 -9.621 -2.816 1.00 23.31 C ATOM 334 CD ARG A 24 -5.608 -8.428 -2.409 1.00 31.04 C ATOM 335 NE ARG A 24 -6.856 -8.838 -1.771 1.00 40.41 N ATOM 336 CZ ARG A 24 -6.925 -9.339 -0.544 1.00 34.04 C ATOM 337 NH1 ARG A 24 -5.822 -9.492 0.176 1.00 20.02 N ATOM 338 NH2 ARG A 24 -8.098 -9.689 -0.033 1.00 53.51 N ATOM 0 H ARG A 24 -4.818 -12.563 -3.061 1.00 75.24 H new ATOM 0 HA ARG A 24 -7.201 -10.889 -3.299 1.00 12.44 H new ATOM 0 HB2 ARG A 24 -4.461 -10.734 -4.618 1.00 74.32 H new ATOM 0 HB3 ARG A 24 -5.714 -9.513 -4.726 1.00 74.32 H new ATOM 0 HG2 ARG A 24 -4.738 -10.349 -2.005 1.00 23.31 H new ATOM 0 HG3 ARG A 24 -3.730 -9.298 -2.980 1.00 23.31 H new ATOM 0 HD2 ARG A 24 -5.042 -7.796 -1.725 1.00 31.04 H new ATOM 0 HD3 ARG A 24 -5.832 -7.825 -3.289 1.00 31.04 H new ATOM 0 HE ARG A 24 -7.723 -8.733 -2.298 1.00 40.41 H new ATOM 0 HH11 ARG A 24 -4.918 -9.224 -0.213 1.00 20.02 H new ATOM 0 HH12 ARG A 24 -5.878 -9.877 1.119 1.00 20.02 H new ATOM 0 HH21 ARG A 24 -8.949 -9.573 -0.583 1.00 53.51 H new ATOM 0 HH22 ARG A 24 -8.149 -10.074 0.910 1.00 53.51 H new ATOM 352 N GLY A 25 -7.406 -11.082 -5.978 1.00 42.24 N ATOM 353 CA GLY A 25 -7.908 -11.535 -7.263 1.00 14.25 C ATOM 354 C GLY A 25 -7.219 -10.854 -8.428 1.00 43.03 C ATOM 355 O GLY A 25 -7.858 -10.151 -9.212 1.00 23.42 O ATOM 0 H GLY A 25 -7.522 -10.084 -5.800 1.00 42.24 H new ATOM 0 HA2 GLY A 25 -7.770 -12.613 -7.344 1.00 14.25 H new ATOM 0 HA3 GLY A 25 -8.980 -11.346 -7.318 1.00 14.25 H new ATOM 359 N TYR A 26 -5.912 -11.060 -8.543 1.00 30.14 N ATOM 360 CA TYR A 26 -5.134 -10.457 -9.619 1.00 14.44 C ATOM 361 C TYR A 26 -5.076 -11.379 -10.832 1.00 33.12 C ATOM 362 O TYR A 26 -4.980 -12.599 -10.696 1.00 74.44 O ATOM 363 CB TYR A 26 -3.718 -10.140 -9.136 1.00 44.54 C ATOM 364 CG TYR A 26 -3.675 -9.178 -7.971 1.00 63.02 C ATOM 365 CD1 TYR A 26 -4.264 -7.922 -8.060 1.00 65.32 C ATOM 366 CD2 TYR A 26 -3.045 -9.523 -6.781 1.00 60.12 C ATOM 367 CE1 TYR A 26 -4.226 -7.039 -6.998 1.00 42.31 C ATOM 368 CE2 TYR A 26 -3.005 -8.647 -5.714 1.00 72.52 C ATOM 369 CZ TYR A 26 -3.596 -7.407 -5.827 1.00 51.21 C ATOM 370 OH TYR A 26 -3.557 -6.530 -4.767 1.00 73.11 O ATOM 0 H TYR A 26 -5.369 -11.640 -7.904 1.00 30.14 H new ATOM 0 HA TYR A 26 -5.626 -9.530 -9.914 1.00 14.44 H new ATOM 0 HB2 TYR A 26 -3.226 -11.069 -8.847 1.00 44.54 H new ATOM 0 HB3 TYR A 26 -3.147 -9.720 -9.964 1.00 44.54 H new ATOM 0 HD1 TYR A 26 -4.760 -7.632 -8.975 1.00 65.32 H new ATOM 0 HD2 TYR A 26 -2.579 -10.493 -6.689 1.00 60.12 H new ATOM 0 HE1 TYR A 26 -4.687 -6.066 -7.084 1.00 42.31 H new ATOM 0 HE2 TYR A 26 -2.513 -8.932 -4.796 1.00 72.52 H new ATOM 0 HH TYR A 26 -3.854 -6.987 -3.953 1.00 73.11 H new ATOM 380 N THR A 27 -5.136 -10.787 -12.021 1.00 2.40 N ATOM 381 CA THR A 27 -5.091 -11.552 -13.260 1.00 24.10 C ATOM 382 C THR A 27 -3.718 -11.457 -13.916 1.00 50.40 C ATOM 383 O THR A 27 -3.111 -12.470 -14.258 1.00 13.22 O ATOM 384 CB THR A 27 -6.160 -11.069 -14.258 1.00 40.24 C ATOM 385 OG1 THR A 27 -6.182 -9.638 -14.298 1.00 4.33 O ATOM 386 CG2 THR A 27 -7.535 -11.592 -13.873 1.00 11.01 C ATOM 0 H THR A 27 -5.216 -9.779 -12.151 1.00 2.40 H new ATOM 0 HA THR A 27 -5.293 -12.590 -12.997 1.00 24.10 H new ATOM 0 HB THR A 27 -5.905 -11.455 -15.245 1.00 40.24 H new ATOM 0 HG1 THR A 27 -6.863 -9.339 -14.936 1.00 4.33 H new ATOM 0 HG21 THR A 27 -8.273 -11.238 -14.592 1.00 11.01 H new ATOM 0 HG22 THR A 27 -7.523 -12.682 -13.872 1.00 11.01 H new ATOM 0 HG23 THR A 27 -7.796 -11.232 -12.878 1.00 11.01 H new ATOM 394 N GLY A 28 -3.234 -10.230 -14.089 1.00 10.11 N ATOM 395 CA GLY A 28 -1.935 -10.025 -14.704 1.00 33.42 C ATOM 396 C GLY A 28 -1.008 -9.196 -13.837 1.00 22.44 C ATOM 397 O GLY A 28 -1.459 -8.469 -12.952 1.00 73.03 O ATOM 0 H GLY A 28 -3.718 -9.375 -13.814 1.00 10.11 H new ATOM 0 HA2 GLY A 28 -1.474 -10.992 -14.902 1.00 33.42 H new ATOM 0 HA3 GLY A 28 -2.066 -9.531 -15.667 1.00 33.42 H new ATOM 401 N SER A 29 0.292 -9.307 -14.090 1.00 31.32 N ATOM 402 CA SER A 29 1.286 -8.566 -13.322 1.00 23.22 C ATOM 403 C SER A 29 2.482 -8.198 -14.194 1.00 71.34 C ATOM 404 O SER A 29 2.896 -8.972 -15.059 1.00 4.33 O ATOM 405 CB SER A 29 1.752 -9.391 -12.120 1.00 75.22 C ATOM 406 OG SER A 29 2.494 -10.524 -12.536 1.00 61.42 O ATOM 0 H SER A 29 0.682 -9.903 -14.821 1.00 31.32 H new ATOM 0 HA SER A 29 0.822 -7.647 -12.965 1.00 23.22 H new ATOM 0 HB2 SER A 29 2.365 -8.771 -11.465 1.00 75.22 H new ATOM 0 HB3 SER A 29 0.888 -9.712 -11.538 1.00 75.22 H new ATOM 0 HG SER A 29 2.782 -11.033 -11.750 1.00 61.42 H new ATOM 412 N CYS A 30 3.033 -7.011 -13.962 1.00 63.24 N ATOM 413 CA CYS A 30 4.181 -6.538 -14.726 1.00 21.32 C ATOM 414 C CYS A 30 5.365 -6.252 -13.806 1.00 41.44 C ATOM 415 O CYS A 30 5.240 -5.518 -12.826 1.00 53.34 O ATOM 416 CB CYS A 30 3.814 -5.277 -15.510 1.00 34.01 C ATOM 417 SG CYS A 30 2.255 -5.408 -16.442 1.00 33.33 S ATOM 0 H CYS A 30 2.703 -6.359 -13.251 1.00 63.24 H new ATOM 0 HA CYS A 30 4.468 -7.322 -15.427 1.00 21.32 H new ATOM 0 HB2 CYS A 30 3.741 -4.439 -14.816 1.00 34.01 H new ATOM 0 HB3 CYS A 30 4.622 -5.046 -16.205 1.00 34.01 H new ATOM 422 N ARG A 31 6.513 -6.837 -14.130 1.00 63.32 N ATOM 423 CA ARG A 31 7.719 -6.647 -13.334 1.00 2.50 C ATOM 424 C ARG A 31 8.020 -5.161 -13.149 1.00 72.04 C ATOM 425 O ARG A 31 7.905 -4.374 -14.088 1.00 53.23 O ATOM 426 CB ARG A 31 8.910 -7.340 -13.998 1.00 11.12 C ATOM 427 CG ARG A 31 9.259 -8.681 -13.374 1.00 1.02 C ATOM 428 CD ARG A 31 10.280 -8.527 -12.257 1.00 63.35 C ATOM 429 NE ARG A 31 11.534 -7.954 -12.738 1.00 4.01 N ATOM 430 CZ ARG A 31 12.602 -7.774 -11.968 1.00 2.04 C ATOM 431 NH1 ARG A 31 12.568 -8.121 -10.689 1.00 0.50 N ATOM 432 NH2 ARG A 31 13.707 -7.246 -12.478 1.00 23.41 N ATOM 0 H ARG A 31 6.633 -7.447 -14.939 1.00 63.32 H new ATOM 0 HA ARG A 31 7.550 -7.092 -12.353 1.00 2.50 H new ATOM 0 HB2 ARG A 31 8.691 -7.487 -15.056 1.00 11.12 H new ATOM 0 HB3 ARG A 31 9.779 -6.685 -13.941 1.00 11.12 H new ATOM 0 HG2 ARG A 31 8.355 -9.147 -12.981 1.00 1.02 H new ATOM 0 HG3 ARG A 31 9.654 -9.348 -14.140 1.00 1.02 H new ATOM 0 HD2 ARG A 31 9.868 -7.891 -11.474 1.00 63.35 H new ATOM 0 HD3 ARG A 31 10.475 -9.501 -11.807 1.00 63.35 H new ATOM 0 HE ARG A 31 11.593 -7.677 -13.718 1.00 4.01 H new ATOM 0 HH11 ARG A 31 11.720 -8.528 -10.293 1.00 0.50 H new ATOM 0 HH12 ARG A 31 13.390 -7.982 -10.101 1.00 0.50 H new ATOM 0 HH21 ARG A 31 13.737 -6.978 -13.462 1.00 23.41 H new ATOM 0 HH22 ARG A 31 14.526 -7.108 -11.886 1.00 23.41 H new ATOM 446 N TYR A 32 8.405 -4.788 -11.934 1.00 42.12 N ATOM 447 CA TYR A 32 8.719 -3.398 -11.626 1.00 12.42 C ATOM 448 C TYR A 32 10.223 -3.203 -11.457 1.00 21.32 C ATOM 449 O TYR A 32 10.986 -4.169 -11.428 1.00 22.13 O ATOM 450 CB TYR A 32 7.991 -2.958 -10.355 1.00 23.54 C ATOM 451 CG TYR A 32 7.650 -1.485 -10.330 1.00 72.25 C ATOM 452 CD1 TYR A 32 6.630 -0.975 -11.123 1.00 34.20 C ATOM 453 CD2 TYR A 32 8.349 -0.604 -9.515 1.00 44.20 C ATOM 454 CE1 TYR A 32 6.315 0.369 -11.105 1.00 51.11 C ATOM 455 CE2 TYR A 32 8.040 0.742 -9.489 1.00 53.41 C ATOM 456 CZ TYR A 32 7.022 1.224 -10.286 1.00 5.44 C ATOM 457 OH TYR A 32 6.713 2.565 -10.265 1.00 32.33 O ATOM 0 H TYR A 32 8.507 -5.428 -11.147 1.00 42.12 H new ATOM 0 HA TYR A 32 8.383 -2.783 -12.461 1.00 12.42 H new ATOM 0 HB2 TYR A 32 7.073 -3.536 -10.254 1.00 23.54 H new ATOM 0 HB3 TYR A 32 8.612 -3.193 -9.491 1.00 23.54 H new ATOM 0 HD1 TYR A 32 6.073 -1.642 -11.765 1.00 34.20 H new ATOM 0 HD2 TYR A 32 9.148 -0.978 -8.891 1.00 44.20 H new ATOM 0 HE1 TYR A 32 5.519 0.749 -11.729 1.00 51.11 H new ATOM 0 HE2 TYR A 32 8.592 1.414 -8.848 1.00 53.41 H new ATOM 0 HH TYR A 32 7.304 3.027 -9.635 1.00 32.33 H new ATOM 467 N PHE A 33 10.641 -1.947 -11.347 1.00 5.23 N ATOM 468 CA PHE A 33 12.054 -1.623 -11.181 1.00 71.45 C ATOM 469 C PHE A 33 12.639 -2.348 -9.973 1.00 23.51 C ATOM 470 O PHE A 33 13.640 -3.058 -10.085 1.00 25.34 O ATOM 471 CB PHE A 33 12.239 -0.113 -11.024 1.00 15.22 C ATOM 472 CG PHE A 33 13.587 0.376 -11.469 1.00 54.53 C ATOM 473 CD1 PHE A 33 13.843 0.617 -12.809 1.00 73.12 C ATOM 474 CD2 PHE A 33 14.598 0.594 -10.548 1.00 14.31 C ATOM 475 CE1 PHE A 33 15.082 1.068 -13.223 1.00 12.22 C ATOM 476 CE2 PHE A 33 15.840 1.046 -10.955 1.00 73.44 C ATOM 477 CZ PHE A 33 16.082 1.281 -12.294 1.00 52.04 C ATOM 0 H PHE A 33 10.022 -1.136 -11.370 1.00 5.23 H new ATOM 0 HA PHE A 33 12.584 -1.955 -12.074 1.00 71.45 H new ATOM 0 HB2 PHE A 33 11.468 0.401 -11.598 1.00 15.22 H new ATOM 0 HB3 PHE A 33 12.091 0.156 -9.978 1.00 15.22 H new ATOM 0 HD1 PHE A 33 13.065 0.450 -13.539 1.00 73.12 H new ATOM 0 HD2 PHE A 33 14.414 0.409 -9.500 1.00 14.31 H new ATOM 0 HE1 PHE A 33 15.268 1.254 -14.271 1.00 12.22 H new ATOM 0 HE2 PHE A 33 16.619 1.215 -10.227 1.00 73.44 H new ATOM 0 HZ PHE A 33 17.052 1.631 -12.615 1.00 52.04 H new ATOM 487 N LEU A 34 12.010 -2.163 -8.817 1.00 64.31 N ATOM 488 CA LEU A 34 12.468 -2.798 -7.586 1.00 71.33 C ATOM 489 C LEU A 34 11.613 -4.016 -7.251 1.00 50.21 C ATOM 490 O LEU A 34 12.134 -5.085 -6.937 1.00 2.32 O ATOM 491 CB LEU A 34 12.428 -1.799 -6.429 1.00 51.40 C ATOM 492 CG LEU A 34 13.692 -0.964 -6.218 1.00 71.11 C ATOM 493 CD1 LEU A 34 13.342 0.395 -5.634 1.00 53.51 C ATOM 494 CD2 LEU A 34 14.672 -1.699 -5.316 1.00 31.22 C ATOM 0 H LEU A 34 11.181 -1.578 -8.707 1.00 64.31 H new ATOM 0 HA LEU A 34 13.495 -3.129 -7.737 1.00 71.33 H new ATOM 0 HB2 LEU A 34 11.591 -1.120 -6.591 1.00 51.40 H new ATOM 0 HB3 LEU A 34 12.221 -2.347 -5.510 1.00 51.40 H new ATOM 0 HG LEU A 34 14.168 -0.808 -7.186 1.00 71.11 H new ATOM 0 HD11 LEU A 34 14.254 0.975 -5.491 1.00 53.51 H new ATOM 0 HD12 LEU A 34 12.678 0.925 -6.317 1.00 53.51 H new ATOM 0 HD13 LEU A 34 12.843 0.261 -4.674 1.00 53.51 H new ATOM 0 HD21 LEU A 34 15.565 -1.090 -5.177 1.00 31.22 H new ATOM 0 HD22 LEU A 34 14.206 -1.886 -4.349 1.00 31.22 H new ATOM 0 HD23 LEU A 34 14.948 -2.648 -5.775 1.00 31.22 H new ATOM 506 N GLY A 35 10.296 -3.847 -7.324 1.00 21.53 N ATOM 507 CA GLY A 35 9.390 -4.942 -7.027 1.00 43.13 C ATOM 508 C GLY A 35 8.578 -5.365 -8.235 1.00 52.31 C ATOM 509 O GLY A 35 9.113 -5.505 -9.336 1.00 13.23 O ATOM 0 H GLY A 35 9.840 -2.972 -7.583 1.00 21.53 H new ATOM 0 HA2 GLY A 35 9.962 -5.794 -6.661 1.00 43.13 H new ATOM 0 HA3 GLY A 35 8.715 -4.644 -6.225 1.00 43.13 H new ATOM 513 N THR A 36 7.281 -5.572 -8.031 1.00 52.42 N ATOM 514 CA THR A 36 6.393 -5.983 -9.111 1.00 25.40 C ATOM 515 C THR A 36 5.030 -5.311 -8.990 1.00 22.30 C ATOM 516 O THR A 36 4.644 -4.858 -7.912 1.00 74.21 O ATOM 517 CB THR A 36 6.199 -7.512 -9.126 1.00 31.23 C ATOM 518 OG1 THR A 36 7.450 -8.167 -8.885 1.00 15.24 O ATOM 519 CG2 THR A 36 5.628 -7.972 -10.458 1.00 23.02 C ATOM 0 H THR A 36 6.822 -5.462 -7.127 1.00 52.42 H new ATOM 0 HA THR A 36 6.865 -5.673 -10.043 1.00 25.40 H new ATOM 0 HB THR A 36 5.494 -7.774 -8.337 1.00 31.23 H new ATOM 0 HG1 THR A 36 7.750 -8.611 -9.706 1.00 15.24 H new ATOM 0 HG21 THR A 36 5.500 -9.054 -10.445 1.00 23.02 H new ATOM 0 HG22 THR A 36 4.662 -7.494 -10.624 1.00 23.02 H new ATOM 0 HG23 THR A 36 6.312 -7.697 -11.261 1.00 23.02 H new ATOM 527 N CYS A 37 4.306 -5.249 -10.102 1.00 63.23 N ATOM 528 CA CYS A 37 2.986 -4.631 -10.122 1.00 51.14 C ATOM 529 C CYS A 37 1.902 -5.673 -10.383 1.00 33.53 C ATOM 530 O CYS A 37 1.866 -6.297 -11.443 1.00 61.15 O ATOM 531 CB CYS A 37 2.926 -3.539 -11.192 1.00 20.50 C ATOM 532 SG CYS A 37 1.373 -2.587 -11.196 1.00 50.04 S ATOM 0 H CYS A 37 4.611 -5.620 -11.002 1.00 63.23 H new ATOM 0 HA CYS A 37 2.808 -4.183 -9.145 1.00 51.14 H new ATOM 0 HB2 CYS A 37 3.760 -2.853 -11.043 1.00 20.50 H new ATOM 0 HB3 CYS A 37 3.061 -3.997 -12.172 1.00 20.50 H new ATOM 537 N CYS A 38 1.018 -5.857 -9.407 1.00 43.22 N ATOM 538 CA CYS A 38 -0.067 -6.823 -9.528 1.00 43.44 C ATOM 539 C CYS A 38 -1.371 -6.129 -9.909 1.00 54.15 C ATOM 540 O CYS A 38 -1.833 -5.222 -9.215 1.00 21.31 O ATOM 541 CB CYS A 38 -0.247 -7.587 -8.216 1.00 73.12 C ATOM 542 SG CYS A 38 1.188 -8.607 -7.747 1.00 21.03 S ATOM 0 H CYS A 38 1.033 -5.349 -8.523 1.00 43.22 H new ATOM 0 HA CYS A 38 0.194 -7.528 -10.317 1.00 43.44 H new ATOM 0 HB2 CYS A 38 -0.449 -6.873 -7.417 1.00 73.12 H new ATOM 0 HB3 CYS A 38 -1.124 -8.229 -8.299 1.00 73.12 H new ATOM 547 N THR A 39 -1.964 -6.562 -11.018 1.00 42.15 N ATOM 548 CA THR A 39 -3.215 -5.983 -11.493 1.00 24.13 C ATOM 549 C THR A 39 -4.312 -7.038 -11.577 1.00 43.11 C ATOM 550 O THR A 39 -4.047 -8.238 -11.650 1.00 21.12 O ATOM 551 CB THR A 39 -3.041 -5.328 -12.875 1.00 52.40 C ATOM 552 OG1 THR A 39 -2.058 -6.039 -13.635 1.00 5.42 O ATOM 553 CG2 THR A 39 -2.626 -3.870 -12.736 1.00 24.14 C ATOM 0 H THR A 39 -1.598 -7.312 -11.604 1.00 42.15 H new ATOM 0 HA THR A 39 -3.504 -5.219 -10.771 1.00 24.13 H new ATOM 0 HB THR A 39 -3.999 -5.368 -13.394 1.00 52.40 H new ATOM 0 HG1 THR A 39 -2.200 -7.003 -13.533 1.00 5.42 H new ATOM 0 HG21 THR A 39 -2.509 -3.429 -13.726 1.00 24.14 H new ATOM 0 HG22 THR A 39 -3.392 -3.325 -12.184 1.00 24.14 H new ATOM 0 HG23 THR A 39 -1.680 -3.811 -12.199 1.00 24.14 H new ATOM 561 N PRO A 40 -5.573 -6.584 -11.567 1.00 53.34 N ATOM 562 CA PRO A 40 -5.900 -5.158 -11.480 1.00 42.54 C ATOM 563 C PRO A 40 -5.575 -4.571 -10.111 1.00 10.51 C ATOM 564 O PRO A 40 -5.201 -5.294 -9.188 1.00 60.01 O ATOM 565 CB PRO A 40 -7.410 -5.123 -11.732 1.00 40.30 C ATOM 566 CG PRO A 40 -7.893 -6.470 -11.319 1.00 41.23 C ATOM 567 CD PRO A 40 -6.778 -7.426 -11.641 1.00 72.44 C ATOM 0 HA PRO A 40 -5.322 -4.564 -12.188 1.00 42.54 H new ATOM 0 HB2 PRO A 40 -7.890 -4.335 -11.152 1.00 40.30 H new ATOM 0 HB3 PRO A 40 -7.632 -4.927 -12.781 1.00 40.30 H new ATOM 0 HG2 PRO A 40 -8.130 -6.491 -10.255 1.00 41.23 H new ATOM 0 HG3 PRO A 40 -8.804 -6.739 -11.854 1.00 41.23 H new ATOM 0 HD2 PRO A 40 -6.737 -8.250 -10.928 1.00 72.44 H new ATOM 0 HD3 PRO A 40 -6.900 -7.867 -12.631 1.00 72.44 H new ATOM 575 N ALA A 41 -5.721 -3.256 -9.986 1.00 43.51 N ATOM 576 CA ALA A 41 -5.444 -2.572 -8.729 1.00 21.45 C ATOM 577 C ALA A 41 -6.544 -2.840 -7.706 1.00 13.51 C ATOM 578 O ALA A 41 -7.666 -2.351 -7.845 1.00 61.33 O ATOM 579 CB ALA A 41 -5.290 -1.077 -8.963 1.00 24.22 C ATOM 0 H ALA A 41 -6.030 -2.643 -10.740 1.00 43.51 H new ATOM 0 HA ALA A 41 -4.508 -2.963 -8.329 1.00 21.45 H new ATOM 0 HB1 ALA A 41 -5.084 -0.580 -8.015 1.00 24.22 H new ATOM 0 HB2 ALA A 41 -4.465 -0.900 -9.653 1.00 24.22 H new ATOM 0 HB3 ALA A 41 -6.211 -0.679 -9.389 1.00 24.22 H new ATOM 585 N ASP A 42 -6.215 -3.617 -6.680 1.00 71.12 N ATOM 586 CA ASP A 42 -7.176 -3.948 -5.634 1.00 24.53 C ATOM 587 C ASP A 42 -7.223 -2.854 -4.573 1.00 44.23 C ATOM 588 O ASP A 42 -8.300 -2.429 -4.152 1.00 22.21 O ATOM 589 CB ASP A 42 -6.816 -5.287 -4.988 1.00 13.43 C ATOM 590 CG ASP A 42 -7.895 -5.784 -4.045 1.00 40.24 C ATOM 591 OD1 ASP A 42 -8.820 -6.479 -4.516 1.00 71.35 O ATOM 592 OD2 ASP A 42 -7.815 -5.477 -2.838 1.00 64.31 O ATOM 0 H ASP A 42 -5.291 -4.029 -6.550 1.00 71.12 H new ATOM 0 HA ASP A 42 -8.162 -4.027 -6.092 1.00 24.53 H new ATOM 0 HB2 ASP A 42 -6.649 -6.030 -5.768 1.00 13.43 H new ATOM 0 HB3 ASP A 42 -5.879 -5.183 -4.441 1.00 13.43 H new