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 13:sc= 0.481 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc=-0.00137 X(o=-0.0014,f=-0.0014) 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 -127:sc= -0.303 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 USER MOD Single : A 26 TYR OH : rot 165:sc= -0.73 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.18 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= -0.378 USER MOD Single : A 39 THR OG1 : rot 29:sc= 1.16 USER MOD ----------------------------------------------------------------- ATOM 8 N THR A 2 2.283 1.178 -3.415 1.00 54.42 N ATOM 9 CA THR A 2 2.188 2.326 -4.308 1.00 44.11 C ATOM 10 C THR A 2 1.313 2.013 -5.516 1.00 64.44 C ATOM 11 O THR A 2 0.989 0.854 -5.776 1.00 5.11 O ATOM 12 CB THR A 2 3.579 2.773 -4.797 1.00 71.00 C ATOM 13 OG1 THR A 2 4.568 2.467 -3.808 1.00 20.12 O ATOM 14 CG2 THR A 2 3.595 4.265 -5.093 1.00 63.51 C ATOM 0 HA THR A 2 1.735 3.135 -3.736 1.00 44.11 H new ATOM 0 HB THR A 2 3.807 2.234 -5.717 1.00 71.00 H new ATOM 0 HG1 THR A 2 4.184 1.865 -3.137 1.00 20.12 H new ATOM 0 HG21 THR A 2 4.587 4.557 -5.437 1.00 63.51 H new ATOM 0 HG22 THR A 2 2.862 4.490 -5.868 1.00 63.51 H new ATOM 0 HG23 THR A 2 3.347 4.818 -4.187 1.00 63.51 H new ATOM 22 N ALA A 3 0.935 3.052 -6.253 1.00 1.13 N ATOM 23 CA ALA A 3 0.100 2.886 -7.436 1.00 1.53 C ATOM 24 C ALA A 3 0.951 2.733 -8.691 1.00 61.23 C ATOM 25 O ALA A 3 1.783 3.587 -8.999 1.00 4.41 O ATOM 26 CB ALA A 3 -0.850 4.066 -7.581 1.00 63.22 C ATOM 0 H ALA A 3 1.194 4.018 -6.052 1.00 1.13 H new ATOM 0 HA ALA A 3 -0.486 1.975 -7.312 1.00 1.53 H new ATOM 0 HB1 ALA A 3 -1.468 3.929 -8.469 1.00 63.22 H new ATOM 0 HB2 ALA A 3 -1.489 4.129 -6.700 1.00 63.22 H new ATOM 0 HB3 ALA A 3 -0.275 4.987 -7.678 1.00 63.22 H new ATOM 32 N CYS A 4 0.739 1.638 -9.415 1.00 14.34 N ATOM 33 CA CYS A 4 1.488 1.371 -10.637 1.00 34.45 C ATOM 34 C CYS A 4 0.545 1.173 -11.820 1.00 35.03 C ATOM 35 O CYS A 4 -0.671 1.071 -11.648 1.00 24.21 O ATOM 36 CB CYS A 4 2.368 0.132 -10.460 1.00 43.22 C ATOM 37 SG CYS A 4 1.509 -1.291 -9.716 1.00 35.23 S ATOM 0 H CYS A 4 0.054 0.921 -9.176 1.00 14.34 H new ATOM 0 HA CYS A 4 2.123 2.233 -10.841 1.00 34.45 H new ATOM 0 HB2 CYS A 4 2.761 -0.163 -11.433 1.00 43.22 H new ATOM 0 HB3 CYS A 4 3.223 0.393 -9.836 1.00 43.22 H new ATOM 42 N SER A 5 1.113 1.120 -13.020 1.00 55.33 N ATOM 43 CA SER A 5 0.322 0.939 -14.232 1.00 65.34 C ATOM 44 C SER A 5 0.943 -0.129 -15.130 1.00 1.41 C ATOM 45 O SER A 5 2.165 -0.256 -15.210 1.00 42.52 O ATOM 46 CB SER A 5 0.209 2.260 -14.996 1.00 3.31 C ATOM 47 OG SER A 5 0.758 3.330 -14.246 1.00 73.33 O ATOM 0 H SER A 5 2.117 1.200 -13.179 1.00 55.33 H new ATOM 0 HA SER A 5 -0.675 0.611 -13.940 1.00 65.34 H new ATOM 0 HB2 SER A 5 0.728 2.177 -15.951 1.00 3.31 H new ATOM 0 HB3 SER A 5 -0.838 2.467 -15.219 1.00 3.31 H new ATOM 0 HG SER A 5 0.676 4.163 -14.756 1.00 73.33 H new ATOM 53 N CYS A 6 0.092 -0.893 -15.804 1.00 74.21 N ATOM 54 CA CYS A 6 0.552 -1.949 -16.697 1.00 22.52 C ATOM 55 C CYS A 6 0.284 -1.588 -18.154 1.00 45.43 C ATOM 56 O CYS A 6 0.201 -2.460 -19.017 1.00 41.11 O ATOM 57 CB CYS A 6 -0.136 -3.272 -16.353 1.00 32.10 C ATOM 58 SG CYS A 6 0.745 -4.268 -15.107 1.00 53.42 S ATOM 0 H CYS A 6 -0.922 -0.801 -15.749 1.00 74.21 H new ATOM 0 HA CYS A 6 1.628 -2.060 -16.562 1.00 22.52 H new ATOM 0 HB2 CYS A 6 -1.142 -3.062 -15.989 1.00 32.10 H new ATOM 0 HB3 CYS A 6 -0.243 -3.861 -17.264 1.00 32.10 H new ATOM 63 N GLY A 7 0.151 -0.291 -18.421 1.00 32.01 N ATOM 64 CA GLY A 7 -0.107 0.165 -19.774 1.00 70.42 C ATOM 65 C GLY A 7 -1.315 1.076 -19.859 1.00 62.15 C ATOM 66 O GLY A 7 -1.180 2.278 -20.080 1.00 5.30 O ATOM 0 H GLY A 7 0.217 0.451 -17.724 1.00 32.01 H new ATOM 0 HA2 GLY A 7 0.769 0.693 -20.149 1.00 70.42 H new ATOM 0 HA3 GLY A 7 -0.261 -0.698 -20.422 1.00 70.42 H new ATOM 70 N ASN A 8 -2.501 0.502 -19.686 1.00 30.34 N ATOM 71 CA ASN A 8 -3.739 1.270 -19.746 1.00 61.11 C ATOM 72 C ASN A 8 -4.637 0.949 -18.556 1.00 61.34 C ATOM 73 O ASN A 8 -5.858 1.093 -18.630 1.00 61.02 O ATOM 74 CB ASN A 8 -4.481 0.980 -21.053 1.00 61.43 C ATOM 75 CG ASN A 8 -3.643 1.298 -22.276 1.00 22.11 C ATOM 76 OD1 ASN A 8 -3.189 2.428 -22.454 1.00 44.24 O ATOM 77 ND2 ASN A 8 -3.435 0.301 -23.128 1.00 32.53 N ATOM 0 H ASN A 8 -2.631 -0.493 -19.503 1.00 30.34 H new ATOM 0 HA ASN A 8 -3.482 2.329 -19.709 1.00 61.11 H new ATOM 0 HB2 ASN A 8 -4.771 -0.070 -21.078 1.00 61.43 H new ATOM 0 HB3 ASN A 8 -5.400 1.565 -21.083 1.00 61.43 H new ATOM 0 HD21 ASN A 8 -2.880 0.457 -23.969 1.00 32.53 H new ATOM 0 HD22 ASN A 8 -3.830 -0.620 -22.941 1.00 32.53 H new ATOM 84 N SER A 9 -4.025 0.512 -17.460 1.00 1.52 N ATOM 85 CA SER A 9 -4.769 0.168 -16.254 1.00 41.21 C ATOM 86 C SER A 9 -3.933 0.431 -15.006 1.00 21.31 C ATOM 87 O SER A 9 -2.719 0.618 -15.084 1.00 62.35 O ATOM 88 CB SER A 9 -5.196 -1.301 -16.296 1.00 50.33 C ATOM 89 OG SER A 9 -6.232 -1.557 -15.364 1.00 22.43 O ATOM 0 H SER A 9 -3.016 0.388 -17.382 1.00 1.52 H new ATOM 0 HA SER A 9 -5.658 0.797 -16.213 1.00 41.21 H new ATOM 0 HB2 SER A 9 -5.535 -1.556 -17.300 1.00 50.33 H new ATOM 0 HB3 SER A 9 -4.339 -1.939 -16.077 1.00 50.33 H new ATOM 0 HG SER A 9 -6.488 -2.502 -15.411 1.00 22.43 H new ATOM 95 N LYS A 10 -4.592 0.444 -13.852 1.00 41.54 N ATOM 96 CA LYS A 10 -3.913 0.684 -12.584 1.00 61.13 C ATOM 97 C LYS A 10 -3.729 -0.619 -11.812 1.00 3.43 C ATOM 98 O LYS A 10 -4.510 -1.557 -11.964 1.00 64.22 O ATOM 99 CB LYS A 10 -4.703 1.684 -11.739 1.00 55.40 C ATOM 100 CG LYS A 10 -4.651 3.105 -12.270 1.00 41.42 C ATOM 101 CD LYS A 10 -3.234 3.653 -12.261 1.00 1.20 C ATOM 102 CE LYS A 10 -3.153 4.981 -11.522 1.00 73.23 C ATOM 103 NZ LYS A 10 -1.825 5.632 -11.694 1.00 31.01 N ATOM 0 H LYS A 10 -5.597 0.291 -13.769 1.00 41.54 H new ATOM 0 HA LYS A 10 -2.929 1.100 -12.800 1.00 61.13 H new ATOM 0 HB2 LYS A 10 -5.743 1.362 -11.688 1.00 55.40 H new ATOM 0 HB3 LYS A 10 -4.316 1.672 -10.720 1.00 55.40 H new ATOM 0 HG2 LYS A 10 -5.045 3.129 -13.286 1.00 41.42 H new ATOM 0 HG3 LYS A 10 -5.293 3.744 -11.664 1.00 41.42 H new ATOM 0 HD2 LYS A 10 -2.567 2.932 -11.789 1.00 1.20 H new ATOM 0 HD3 LYS A 10 -2.887 3.784 -13.286 1.00 1.20 H new ATOM 0 HE2 LYS A 10 -3.934 5.648 -11.887 1.00 73.23 H new ATOM 0 HE3 LYS A 10 -3.343 4.818 -10.461 1.00 73.23 H new ATOM 0 HZ1 LYS A 10 -1.811 6.533 -11.176 1.00 31.01 H new ATOM 0 HZ2 LYS A 10 -1.081 5.007 -11.323 1.00 31.01 H new ATOM 0 HZ3 LYS A 10 -1.654 5.811 -12.704 1.00 31.01 H new ATOM 117 N GLY A 11 -2.692 -0.667 -10.980 1.00 34.30 N ATOM 118 CA GLY A 11 -2.427 -1.859 -10.195 1.00 51.11 C ATOM 119 C GLY A 11 -1.701 -1.549 -8.901 1.00 32.51 C ATOM 120 O GLY A 11 -1.320 -0.405 -8.653 1.00 73.03 O ATOM 0 H GLY A 11 -2.032 0.097 -10.836 1.00 34.30 H new ATOM 0 HA2 GLY A 11 -3.369 -2.359 -9.969 1.00 51.11 H new ATOM 0 HA3 GLY A 11 -1.831 -2.554 -10.785 1.00 51.11 H new ATOM 124 N ILE A 12 -1.511 -2.571 -8.073 1.00 20.13 N ATOM 125 CA ILE A 12 -0.827 -2.403 -6.797 1.00 0.32 C ATOM 126 C ILE A 12 0.645 -2.786 -6.906 1.00 41.44 C ATOM 127 O ILE A 12 0.981 -3.867 -7.390 1.00 44.32 O ATOM 128 CB ILE A 12 -1.484 -3.248 -5.689 1.00 40.20 C ATOM 129 CG1 ILE A 12 -2.950 -2.845 -5.512 1.00 71.04 C ATOM 130 CG2 ILE A 12 -0.724 -3.089 -4.381 1.00 71.41 C ATOM 131 CD1 ILE A 12 -3.138 -1.383 -5.172 1.00 12.33 C ATOM 0 H ILE A 12 -1.821 -3.524 -8.263 1.00 20.13 H new ATOM 0 HA ILE A 12 -0.907 -1.348 -6.534 1.00 0.32 H new ATOM 0 HB ILE A 12 -1.448 -4.297 -5.982 1.00 40.20 H new ATOM 0 HG12 ILE A 12 -3.493 -3.069 -6.430 1.00 71.04 H new ATOM 0 HG13 ILE A 12 -3.393 -3.453 -4.723 1.00 71.04 H new ATOM 0 HG21 ILE A 12 -1.200 -3.692 -3.608 1.00 71.41 H new ATOM 0 HG22 ILE A 12 0.306 -3.420 -4.516 1.00 71.41 H new ATOM 0 HG23 ILE A 12 -0.732 -2.041 -4.080 1.00 71.41 H new ATOM 0 HD11 ILE A 12 -4.201 -1.169 -5.061 1.00 12.33 H new ATOM 0 HD12 ILE A 12 -2.623 -1.158 -4.238 1.00 12.33 H new ATOM 0 HD13 ILE A 12 -2.725 -0.768 -5.971 1.00 12.33 H new ATOM 143 N TYR A 13 1.518 -1.894 -6.454 1.00 12.41 N ATOM 144 CA TYR A 13 2.955 -2.138 -6.502 1.00 52.32 C ATOM 145 C TYR A 13 3.436 -2.814 -5.222 1.00 73.21 C ATOM 146 O TYR A 13 3.277 -2.278 -4.126 1.00 72.32 O ATOM 147 CB TYR A 13 3.710 -0.823 -6.712 1.00 21.30 C ATOM 148 CG TYR A 13 5.193 -0.927 -6.438 1.00 11.00 C ATOM 149 CD1 TYR A 13 5.925 -2.024 -6.875 1.00 21.25 C ATOM 150 CD2 TYR A 13 5.862 0.072 -5.740 1.00 64.45 C ATOM 151 CE1 TYR A 13 7.281 -2.124 -6.627 1.00 11.24 C ATOM 152 CE2 TYR A 13 7.218 -0.019 -5.489 1.00 22.15 C ATOM 153 CZ TYR A 13 7.922 -1.118 -5.933 1.00 64.31 C ATOM 154 OH TYR A 13 9.272 -1.213 -5.683 1.00 42.11 O ATOM 0 H TYR A 13 1.256 -0.995 -6.050 1.00 12.41 H new ATOM 0 HA TYR A 13 3.157 -2.804 -7.341 1.00 52.32 H new ATOM 0 HB2 TYR A 13 3.561 -0.488 -7.739 1.00 21.30 H new ATOM 0 HB3 TYR A 13 3.281 -0.060 -6.062 1.00 21.30 H new ATOM 0 HD1 TYR A 13 5.426 -2.813 -7.418 1.00 21.25 H new ATOM 0 HD2 TYR A 13 5.313 0.933 -5.388 1.00 64.45 H new ATOM 0 HE1 TYR A 13 7.835 -2.984 -6.974 1.00 11.24 H new ATOM 0 HE2 TYR A 13 7.724 0.767 -4.948 1.00 22.15 H new ATOM 0 HH TYR A 13 9.436 -1.096 -4.724 1.00 42.11 H new ATOM 164 N TRP A 14 4.025 -3.996 -5.372 1.00 13.01 N ATOM 165 CA TRP A 14 4.530 -4.747 -4.229 1.00 33.30 C ATOM 166 C TRP A 14 6.054 -4.727 -4.195 1.00 34.53 C ATOM 167 O TRP A 14 6.710 -5.134 -5.153 1.00 4.31 O ATOM 168 CB TRP A 14 4.027 -6.191 -4.279 1.00 75.12 C ATOM 169 CG TRP A 14 2.533 -6.300 -4.273 1.00 15.03 C ATOM 170 CD1 TRP A 14 1.697 -6.185 -5.348 1.00 44.21 C ATOM 171 CD2 TRP A 14 1.696 -6.544 -3.137 1.00 34.12 C ATOM 172 NE1 TRP A 14 0.392 -6.342 -4.949 1.00 21.55 N ATOM 173 CE2 TRP A 14 0.364 -6.565 -3.598 1.00 31.10 C ATOM 174 CE3 TRP A 14 1.940 -6.750 -1.777 1.00 44.20 C ATOM 175 CZ2 TRP A 14 -0.715 -6.782 -2.744 1.00 42.33 C ATOM 176 CZ3 TRP A 14 0.869 -6.964 -0.931 1.00 73.43 C ATOM 177 CH2 TRP A 14 -0.445 -6.980 -1.417 1.00 61.35 C ATOM 0 H TRP A 14 4.164 -4.454 -6.273 1.00 13.01 H new ATOM 0 HA TRP A 14 4.159 -4.272 -3.321 1.00 33.30 H new ATOM 0 HB2 TRP A 14 4.416 -6.673 -5.176 1.00 75.12 H new ATOM 0 HB3 TRP A 14 4.427 -6.737 -3.425 1.00 75.12 H new ATOM 0 HD1 TRP A 14 2.016 -5.998 -6.363 1.00 44.21 H new ATOM 0 HE1 TRP A 14 -0.424 -6.299 -5.560 1.00 21.55 H new ATOM 0 HE3 TRP A 14 2.949 -6.742 -1.393 1.00 44.20 H new ATOM 0 HZ2 TRP A 14 -1.729 -6.794 -3.116 1.00 42.33 H new ATOM 0 HZ3 TRP A 14 1.048 -7.122 0.122 1.00 73.43 H new ATOM 0 HH2 TRP A 14 -1.261 -7.152 -0.731 1.00 61.35 H new ATOM 188 N PHE A 15 6.611 -4.254 -3.085 1.00 52.33 N ATOM 189 CA PHE A 15 8.059 -4.180 -2.927 1.00 34.20 C ATOM 190 C PHE A 15 8.661 -5.576 -2.785 1.00 44.52 C ATOM 191 O PHE A 15 8.426 -6.266 -1.794 1.00 25.43 O ATOM 192 CB PHE A 15 8.418 -3.331 -1.707 1.00 13.40 C ATOM 193 CG PHE A 15 8.233 -1.856 -1.927 1.00 60.13 C ATOM 194 CD1 PHE A 15 9.227 -1.103 -2.531 1.00 34.00 C ATOM 195 CD2 PHE A 15 7.067 -1.224 -1.530 1.00 12.20 C ATOM 196 CE1 PHE A 15 9.061 0.253 -2.736 1.00 51.44 C ATOM 197 CE2 PHE A 15 6.894 0.133 -1.732 1.00 61.45 C ATOM 198 CZ PHE A 15 7.893 0.873 -2.335 1.00 73.32 C ATOM 0 H PHE A 15 6.081 -3.916 -2.281 1.00 52.33 H new ATOM 0 HA PHE A 15 8.474 -3.712 -3.820 1.00 34.20 H new ATOM 0 HB2 PHE A 15 7.804 -3.644 -0.863 1.00 13.40 H new ATOM 0 HB3 PHE A 15 9.456 -3.522 -1.434 1.00 13.40 H new ATOM 0 HD1 PHE A 15 10.143 -1.582 -2.845 1.00 34.00 H new ATOM 0 HD2 PHE A 15 6.283 -1.797 -1.057 1.00 12.20 H new ATOM 0 HE1 PHE A 15 9.843 0.828 -3.209 1.00 51.44 H new ATOM 0 HE2 PHE A 15 5.979 0.614 -1.419 1.00 61.45 H new ATOM 0 HZ PHE A 15 7.761 1.933 -2.493 1.00 73.32 H new ATOM 208 N TYR A 16 9.437 -5.982 -3.783 1.00 42.43 N ATOM 209 CA TYR A 16 10.072 -7.295 -3.772 1.00 40.34 C ATOM 210 C TYR A 16 9.034 -8.400 -3.602 1.00 52.14 C ATOM 211 O TYR A 16 9.015 -9.098 -2.590 1.00 11.12 O ATOM 212 CB TYR A 16 11.107 -7.375 -2.649 1.00 21.03 C ATOM 213 CG TYR A 16 12.309 -6.486 -2.869 1.00 4.30 C ATOM 214 CD1 TYR A 16 12.228 -5.112 -2.675 1.00 63.13 C ATOM 215 CD2 TYR A 16 13.529 -7.019 -3.270 1.00 34.00 C ATOM 216 CE1 TYR A 16 13.325 -4.296 -2.876 1.00 14.22 C ATOM 217 CE2 TYR A 16 14.630 -6.211 -3.471 1.00 51.35 C ATOM 218 CZ TYR A 16 14.523 -4.850 -3.274 1.00 31.11 C ATOM 219 OH TYR A 16 15.618 -4.041 -3.473 1.00 41.24 O ATOM 0 H TYR A 16 9.642 -5.421 -4.610 1.00 42.43 H new ATOM 0 HA TYR A 16 10.573 -7.436 -4.729 1.00 40.34 H new ATOM 0 HB2 TYR A 16 10.631 -7.101 -1.707 1.00 21.03 H new ATOM 0 HB3 TYR A 16 11.443 -8.407 -2.548 1.00 21.03 H new ATOM 0 HD1 TYR A 16 11.292 -4.675 -2.362 1.00 63.13 H new ATOM 0 HD2 TYR A 16 13.617 -8.084 -3.427 1.00 34.00 H new ATOM 0 HE1 TYR A 16 13.244 -3.230 -2.722 1.00 14.22 H new ATOM 0 HE2 TYR A 16 15.570 -6.642 -3.781 1.00 51.35 H new ATOM 0 HH TYR A 16 16.383 -4.588 -3.750 1.00 41.24 H new ATOM 229 N ARG A 17 8.173 -8.552 -4.603 1.00 54.14 N ATOM 230 CA ARG A 17 7.130 -9.571 -4.565 1.00 44.13 C ATOM 231 C ARG A 17 6.784 -10.045 -5.973 1.00 74.15 C ATOM 232 O ARG A 17 5.778 -9.645 -6.561 1.00 1.25 O ATOM 233 CB ARG A 17 5.878 -9.025 -3.877 1.00 71.12 C ATOM 234 CG ARG A 17 5.718 -9.497 -2.441 1.00 53.13 C ATOM 235 CD ARG A 17 5.015 -8.453 -1.587 1.00 21.52 C ATOM 236 NE ARG A 17 5.006 -8.820 -0.174 1.00 31.34 N ATOM 237 CZ ARG A 17 4.825 -7.946 0.811 1.00 22.20 C ATOM 238 NH1 ARG A 17 4.638 -6.663 0.536 1.00 15.44 N ATOM 239 NH2 ARG A 17 4.830 -8.357 2.073 1.00 1.42 N ATOM 0 H ARG A 17 8.177 -7.983 -5.450 1.00 54.14 H new ATOM 0 HA ARG A 17 7.507 -10.421 -3.996 1.00 44.13 H new ATOM 0 HB2 ARG A 17 5.912 -7.936 -3.891 1.00 71.12 H new ATOM 0 HB3 ARG A 17 5.000 -9.324 -4.449 1.00 71.12 H new ATOM 0 HG2 ARG A 17 5.149 -10.426 -2.424 1.00 53.13 H new ATOM 0 HG3 ARG A 17 6.698 -9.716 -2.017 1.00 53.13 H new ATOM 0 HD2 ARG A 17 5.512 -7.490 -1.709 1.00 21.52 H new ATOM 0 HD3 ARG A 17 3.990 -8.329 -1.936 1.00 21.52 H new ATOM 0 HE ARG A 17 5.146 -9.800 0.071 1.00 31.34 H new ATOM 0 HH11 ARG A 17 4.633 -6.345 -0.433 1.00 15.44 H new ATOM 0 HH12 ARG A 17 4.499 -5.994 1.293 1.00 15.44 H new ATOM 0 HH21 ARG A 17 4.973 -9.344 2.287 1.00 1.42 H new ATOM 0 HH22 ARG A 17 4.691 -7.686 2.828 1.00 1.42 H new ATOM 253 N PRO A 18 7.635 -10.920 -6.531 1.00 31.15 N ATOM 254 CA PRO A 18 7.440 -11.468 -7.876 1.00 30.43 C ATOM 255 C PRO A 18 6.257 -12.427 -7.945 1.00 30.24 C ATOM 256 O PRO A 18 5.828 -12.821 -9.029 1.00 32.03 O ATOM 257 CB PRO A 18 8.749 -12.214 -8.148 1.00 61.01 C ATOM 258 CG PRO A 18 9.275 -12.562 -6.798 1.00 50.34 C ATOM 259 CD PRO A 18 8.853 -11.440 -5.889 1.00 24.55 C ATOM 0 HA PRO A 18 7.217 -10.689 -8.605 1.00 30.43 H new ATOM 0 HB2 PRO A 18 8.578 -13.107 -8.748 1.00 61.01 H new ATOM 0 HB3 PRO A 18 9.453 -11.590 -8.698 1.00 61.01 H new ATOM 0 HG2 PRO A 18 8.872 -13.515 -6.455 1.00 50.34 H new ATOM 0 HG3 PRO A 18 10.360 -12.663 -6.816 1.00 50.34 H new ATOM 0 HD2 PRO A 18 8.654 -11.795 -4.878 1.00 24.55 H new ATOM 0 HD3 PRO A 18 9.625 -10.674 -5.811 1.00 24.55 H new ATOM 267 N SER A 19 5.733 -12.798 -6.781 1.00 30.42 N ATOM 268 CA SER A 19 4.601 -13.714 -6.709 1.00 72.45 C ATOM 269 C SER A 19 3.405 -13.050 -6.033 1.00 43.42 C ATOM 270 O SER A 19 3.366 -12.913 -4.810 1.00 23.01 O ATOM 271 CB SER A 19 4.991 -14.983 -5.949 1.00 0.04 C ATOM 272 OG SER A 19 5.863 -14.685 -4.872 1.00 62.23 O ATOM 0 H SER A 19 6.075 -12.478 -5.875 1.00 30.42 H new ATOM 0 HA SER A 19 4.318 -13.981 -7.727 1.00 72.45 H new ATOM 0 HB2 SER A 19 4.094 -15.474 -5.570 1.00 0.04 H new ATOM 0 HB3 SER A 19 5.475 -15.684 -6.629 1.00 0.04 H new ATOM 0 HG SER A 19 6.096 -15.512 -4.401 1.00 62.23 H new ATOM 278 N CYS A 20 2.432 -12.637 -6.838 1.00 40.02 N ATOM 279 CA CYS A 20 1.236 -11.985 -6.321 1.00 13.11 C ATOM 280 C CYS A 20 0.597 -12.821 -5.215 1.00 53.00 C ATOM 281 O CYS A 20 0.778 -14.036 -5.137 1.00 65.13 O ATOM 282 CB CYS A 20 0.228 -11.754 -7.448 1.00 54.43 C ATOM 283 SG CYS A 20 0.718 -10.457 -8.629 1.00 73.33 S ATOM 0 H CYS A 20 2.449 -12.743 -7.852 1.00 40.02 H new ATOM 0 HA CYS A 20 1.529 -11.022 -5.902 1.00 13.11 H new ATOM 0 HB2 CYS A 20 0.085 -12.689 -7.990 1.00 54.43 H new ATOM 0 HB3 CYS A 20 -0.735 -11.488 -7.011 1.00 54.43 H new ATOM 288 N PRO A 21 -0.171 -12.156 -4.339 1.00 50.44 N ATOM 289 CA PRO A 21 -0.854 -12.816 -3.223 1.00 40.32 C ATOM 290 C PRO A 21 -1.995 -13.714 -3.691 1.00 3.31 C ATOM 291 O PRO A 21 -2.581 -13.490 -4.750 1.00 2.40 O ATOM 292 CB PRO A 21 -1.397 -11.647 -2.397 1.00 64.34 C ATOM 293 CG PRO A 21 -1.542 -10.529 -3.372 1.00 64.43 C ATOM 294 CD PRO A 21 -0.433 -10.707 -4.372 1.00 2.52 C ATOM 0 HA PRO A 21 -0.185 -13.473 -2.667 1.00 40.32 H new ATOM 0 HB2 PRO A 21 -2.353 -11.898 -1.937 1.00 64.34 H new ATOM 0 HB3 PRO A 21 -0.714 -11.382 -1.590 1.00 64.34 H new ATOM 0 HG2 PRO A 21 -2.516 -10.560 -3.860 1.00 64.43 H new ATOM 0 HG3 PRO A 21 -1.466 -9.563 -2.873 1.00 64.43 H new ATOM 0 HD2 PRO A 21 -0.732 -10.376 -5.366 1.00 2.52 H new ATOM 0 HD3 PRO A 21 0.452 -10.133 -4.097 1.00 2.52 H new ATOM 302 N THR A 22 -2.305 -14.731 -2.893 1.00 75.22 N ATOM 303 CA THR A 22 -3.375 -15.662 -3.226 1.00 33.51 C ATOM 304 C THR A 22 -4.708 -15.199 -2.647 1.00 63.51 C ATOM 305 O THR A 22 -5.772 -15.566 -3.145 1.00 33.43 O ATOM 306 CB THR A 22 -3.069 -17.080 -2.706 1.00 42.54 C ATOM 307 OG1 THR A 22 -1.730 -17.449 -3.053 1.00 44.00 O ATOM 308 CG2 THR A 22 -4.045 -18.092 -3.285 1.00 75.32 C ATOM 0 H THR A 22 -1.830 -14.930 -2.012 1.00 75.22 H new ATOM 0 HA THR A 22 -3.443 -15.688 -4.314 1.00 33.51 H new ATOM 0 HB THR A 22 -3.176 -17.076 -1.621 1.00 42.54 H new ATOM 0 HG1 THR A 22 -1.542 -18.351 -2.718 1.00 44.00 H new ATOM 0 HG21 THR A 22 -3.809 -19.085 -2.903 1.00 75.32 H new ATOM 0 HG22 THR A 22 -5.061 -17.824 -2.995 1.00 75.32 H new ATOM 0 HG23 THR A 22 -3.966 -18.093 -4.372 1.00 75.32 H new ATOM 316 N ASP A 23 -4.641 -14.392 -1.595 1.00 55.54 N ATOM 317 CA ASP A 23 -5.843 -13.876 -0.949 1.00 40.34 C ATOM 318 C ASP A 23 -6.547 -12.861 -1.844 1.00 51.10 C ATOM 319 O ASP A 23 -7.754 -12.647 -1.726 1.00 12.04 O ATOM 320 CB ASP A 23 -5.491 -13.233 0.393 1.00 30.31 C ATOM 321 CG ASP A 23 -5.336 -14.257 1.501 1.00 10.53 C ATOM 322 OD1 ASP A 23 -6.221 -15.128 1.631 1.00 52.32 O ATOM 323 OD2 ASP A 23 -4.332 -14.184 2.240 1.00 24.12 O ATOM 0 H ASP A 23 -3.767 -14.080 -1.171 1.00 55.54 H new ATOM 0 HA ASP A 23 -6.520 -14.712 -0.775 1.00 40.34 H new ATOM 0 HB2 ASP A 23 -4.564 -12.669 0.291 1.00 30.31 H new ATOM 0 HB3 ASP A 23 -6.269 -12.520 0.667 1.00 30.31 H new ATOM 328 N ARG A 24 -5.786 -12.238 -2.737 1.00 73.22 N ATOM 329 CA ARG A 24 -6.336 -11.244 -3.651 1.00 35.33 C ATOM 330 C ARG A 24 -6.821 -11.900 -4.940 1.00 55.24 C ATOM 331 O ARG A 24 -6.612 -13.092 -5.159 1.00 34.45 O ATOM 332 CB ARG A 24 -5.288 -10.178 -3.971 1.00 11.23 C ATOM 333 CG ARG A 24 -4.723 -9.490 -2.738 1.00 31.31 C ATOM 334 CD ARG A 24 -5.654 -8.399 -2.233 1.00 34.25 C ATOM 335 NE ARG A 24 -6.825 -8.950 -1.556 1.00 20.44 N ATOM 336 CZ ARG A 24 -6.776 -9.548 -0.370 1.00 10.33 C ATOM 337 NH1 ARG A 24 -5.620 -9.669 0.267 1.00 24.10 N ATOM 338 NH2 ARG A 24 -7.885 -10.024 0.181 1.00 5.34 N ATOM 0 H ARG A 24 -4.786 -12.404 -2.847 1.00 73.22 H new ATOM 0 HA ARG A 24 -7.187 -10.770 -3.162 1.00 35.33 H new ATOM 0 HB2 ARG A 24 -4.471 -10.639 -4.526 1.00 11.23 H new ATOM 0 HB3 ARG A 24 -5.733 -9.427 -4.624 1.00 11.23 H new ATOM 0 HG2 ARG A 24 -4.563 -10.226 -1.950 1.00 31.31 H new ATOM 0 HG3 ARG A 24 -3.750 -9.059 -2.974 1.00 31.31 H new ATOM 0 HD2 ARG A 24 -5.112 -7.748 -1.547 1.00 34.25 H new ATOM 0 HD3 ARG A 24 -5.977 -7.781 -3.071 1.00 34.25 H new ATOM 0 HE ARG A 24 -7.730 -8.872 -2.019 1.00 20.44 H new ATOM 0 HH11 ARG A 24 -4.766 -9.303 -0.153 1.00 24.10 H new ATOM 0 HH12 ARG A 24 -5.585 -10.128 1.177 1.00 24.10 H new ATOM 0 HH21 ARG A 24 -8.777 -9.931 -0.306 1.00 5.34 H new ATOM 0 HH22 ARG A 24 -7.846 -10.483 1.091 1.00 5.34 H new ATOM 352 N GLY A 25 -7.470 -11.111 -5.792 1.00 63.04 N ATOM 353 CA GLY A 25 -7.974 -11.632 -7.049 1.00 3.52 C ATOM 354 C GLY A 25 -7.322 -10.978 -8.251 1.00 23.20 C ATOM 355 O GLY A 25 -7.995 -10.344 -9.063 1.00 41.43 O ATOM 0 H GLY A 25 -7.655 -10.121 -5.634 1.00 63.04 H new ATOM 0 HA2 GLY A 25 -7.803 -12.708 -7.087 1.00 3.52 H new ATOM 0 HA3 GLY A 25 -9.052 -11.479 -7.096 1.00 3.52 H new ATOM 359 N TYR A 26 -6.007 -11.131 -8.365 1.00 64.12 N ATOM 360 CA TYR A 26 -5.263 -10.547 -9.474 1.00 64.04 C ATOM 361 C TYR A 26 -5.111 -11.548 -10.615 1.00 42.23 C ATOM 362 O TYR A 26 -4.955 -12.748 -10.388 1.00 71.35 O ATOM 363 CB TYR A 26 -3.884 -10.081 -9.002 1.00 61.14 C ATOM 364 CG TYR A 26 -3.937 -9.119 -7.837 1.00 22.45 C ATOM 365 CD1 TYR A 26 -4.785 -8.019 -7.855 1.00 63.31 C ATOM 366 CD2 TYR A 26 -3.138 -9.312 -6.716 1.00 42.43 C ATOM 367 CE1 TYR A 26 -4.834 -7.138 -6.793 1.00 75.34 C ATOM 368 CE2 TYR A 26 -3.183 -8.437 -5.649 1.00 5.34 C ATOM 369 CZ TYR A 26 -4.031 -7.351 -5.692 1.00 54.42 C ATOM 370 OH TYR A 26 -4.080 -6.476 -4.630 1.00 52.45 O ATOM 0 H TYR A 26 -5.435 -11.655 -7.703 1.00 64.12 H new ATOM 0 HA TYR A 26 -5.823 -9.687 -9.841 1.00 64.04 H new ATOM 0 HB2 TYR A 26 -3.293 -10.952 -8.717 1.00 61.14 H new ATOM 0 HB3 TYR A 26 -3.367 -9.603 -9.834 1.00 61.14 H new ATOM 0 HD1 TYR A 26 -5.417 -7.850 -8.714 1.00 63.31 H new ATOM 0 HD2 TYR A 26 -2.471 -10.161 -6.679 1.00 42.43 H new ATOM 0 HE1 TYR A 26 -5.498 -6.287 -6.824 1.00 75.34 H new ATOM 0 HE2 TYR A 26 -2.557 -8.603 -4.785 1.00 5.34 H new ATOM 0 HH TYR A 26 -3.648 -6.884 -3.850 1.00 52.45 H new ATOM 380 N THR A 27 -5.156 -11.045 -11.845 1.00 63.43 N ATOM 381 CA THR A 27 -5.024 -11.893 -13.023 1.00 22.11 C ATOM 382 C THR A 27 -3.643 -11.748 -13.653 1.00 73.05 C ATOM 383 O THR A 27 -2.933 -12.733 -13.852 1.00 12.32 O ATOM 384 CB THR A 27 -6.095 -11.560 -14.078 1.00 41.11 C ATOM 385 OG1 THR A 27 -5.972 -10.192 -14.485 1.00 74.23 O ATOM 386 CG2 THR A 27 -7.491 -11.808 -13.529 1.00 14.12 C ATOM 0 H THR A 27 -5.283 -10.054 -12.051 1.00 63.43 H new ATOM 0 HA THR A 27 -5.162 -12.921 -12.689 1.00 22.11 H new ATOM 0 HB THR A 27 -5.941 -12.210 -14.939 1.00 41.11 H new ATOM 0 HG1 THR A 27 -6.655 -9.988 -15.157 1.00 74.23 H new ATOM 0 HG21 THR A 27 -8.230 -11.566 -14.292 1.00 14.12 H new ATOM 0 HG22 THR A 27 -7.590 -12.856 -13.247 1.00 14.12 H new ATOM 0 HG23 THR A 27 -7.654 -11.180 -12.653 1.00 14.12 H new ATOM 394 N GLY A 28 -3.267 -10.511 -13.966 1.00 21.43 N ATOM 395 CA GLY A 28 -1.972 -10.259 -14.570 1.00 74.42 C ATOM 396 C GLY A 28 -1.068 -9.430 -13.680 1.00 30.22 C ATOM 397 O GLY A 28 -1.536 -8.768 -12.754 1.00 3.01 O ATOM 0 H GLY A 28 -3.837 -9.679 -13.812 1.00 21.43 H new ATOM 0 HA2 GLY A 28 -1.487 -11.210 -14.791 1.00 74.42 H new ATOM 0 HA3 GLY A 28 -2.112 -9.744 -15.521 1.00 74.42 H new ATOM 401 N SER A 29 0.231 -9.469 -13.959 1.00 2.22 N ATOM 402 CA SER A 29 1.204 -8.719 -13.173 1.00 34.45 C ATOM 403 C SER A 29 2.395 -8.307 -14.032 1.00 4.13 C ATOM 404 O SER A 29 2.860 -9.071 -14.878 1.00 20.31 O ATOM 405 CB SER A 29 1.683 -9.555 -11.984 1.00 14.22 C ATOM 406 OG SER A 29 2.793 -10.361 -12.341 1.00 72.24 O ATOM 0 H SER A 29 0.634 -10.012 -14.723 1.00 2.22 H new ATOM 0 HA SER A 29 0.717 -7.817 -12.802 1.00 34.45 H new ATOM 0 HB2 SER A 29 1.958 -8.897 -11.160 1.00 14.22 H new ATOM 0 HB3 SER A 29 0.869 -10.188 -11.629 1.00 14.22 H new ATOM 0 HG SER A 29 3.081 -10.884 -11.564 1.00 72.24 H new ATOM 412 N CYS A 30 2.885 -7.092 -13.809 1.00 23.40 N ATOM 413 CA CYS A 30 4.022 -6.575 -14.561 1.00 40.00 C ATOM 414 C CYS A 30 5.194 -6.269 -13.634 1.00 43.14 C ATOM 415 O CYS A 30 5.053 -5.528 -12.661 1.00 55.21 O ATOM 416 CB CYS A 30 3.621 -5.313 -15.329 1.00 32.41 C ATOM 417 SG CYS A 30 2.052 -5.466 -16.241 1.00 55.55 S ATOM 0 H CYS A 30 2.512 -6.447 -13.113 1.00 23.40 H new ATOM 0 HA CYS A 30 4.334 -7.341 -15.271 1.00 40.00 H new ATOM 0 HB2 CYS A 30 3.542 -4.483 -14.627 1.00 32.41 H new ATOM 0 HB3 CYS A 30 4.415 -5.061 -16.032 1.00 32.41 H new ATOM 422 N ARG A 31 6.351 -6.844 -13.943 1.00 25.44 N ATOM 423 CA ARG A 31 7.549 -6.635 -13.137 1.00 72.12 C ATOM 424 C ARG A 31 7.805 -5.146 -12.922 1.00 52.41 C ATOM 425 O ARG A 31 7.508 -4.323 -13.789 1.00 14.23 O ATOM 426 CB ARG A 31 8.761 -7.280 -13.809 1.00 43.15 C ATOM 427 CG ARG A 31 9.263 -6.515 -15.024 1.00 4.44 C ATOM 428 CD ARG A 31 10.632 -5.903 -14.770 1.00 63.22 C ATOM 429 NE ARG A 31 11.452 -5.879 -15.979 1.00 3.15 N ATOM 430 CZ ARG A 31 12.579 -5.184 -16.087 1.00 44.22 C ATOM 431 NH1 ARG A 31 13.018 -4.461 -15.066 1.00 54.14 N ATOM 432 NH2 ARG A 31 13.270 -5.212 -17.220 1.00 3.33 N ATOM 0 H ARG A 31 6.485 -7.459 -14.746 1.00 25.44 H new ATOM 0 HA ARG A 31 7.390 -7.103 -12.166 1.00 72.12 H new ATOM 0 HB2 ARG A 31 9.569 -7.361 -13.082 1.00 43.15 H new ATOM 0 HB3 ARG A 31 8.501 -8.295 -14.111 1.00 43.15 H new ATOM 0 HG2 ARG A 31 9.317 -7.186 -15.881 1.00 4.44 H new ATOM 0 HG3 ARG A 31 8.553 -5.728 -15.279 1.00 4.44 H new ATOM 0 HD2 ARG A 31 10.511 -4.887 -14.393 1.00 63.22 H new ATOM 0 HD3 ARG A 31 11.145 -6.472 -13.995 1.00 63.22 H new ATOM 0 HE ARG A 31 11.143 -6.425 -16.783 1.00 3.15 H new ATOM 0 HH11 ARG A 31 12.490 -4.437 -14.194 1.00 54.14 H new ATOM 0 HH12 ARG A 31 13.884 -3.929 -15.153 1.00 54.14 H new ATOM 0 HH21 ARG A 31 12.936 -5.767 -18.008 1.00 3.33 H new ATOM 0 HH22 ARG A 31 14.135 -4.678 -17.303 1.00 3.33 H new ATOM 446 N TYR A 32 8.357 -4.808 -11.763 1.00 11.10 N ATOM 447 CA TYR A 32 8.650 -3.418 -11.432 1.00 13.40 C ATOM 448 C TYR A 32 10.143 -3.220 -11.184 1.00 74.24 C ATOM 449 O TYR A 32 10.907 -4.183 -11.129 1.00 24.44 O ATOM 450 CB TYR A 32 7.856 -2.987 -10.199 1.00 12.12 C ATOM 451 CG TYR A 32 7.513 -1.514 -10.183 1.00 51.12 C ATOM 452 CD1 TYR A 32 6.541 -0.998 -11.032 1.00 33.10 C ATOM 453 CD2 TYR A 32 8.161 -0.639 -9.322 1.00 3.41 C ATOM 454 CE1 TYR A 32 6.225 0.347 -11.023 1.00 32.14 C ATOM 455 CE2 TYR A 32 7.851 0.707 -9.305 1.00 4.44 C ATOM 456 CZ TYR A 32 6.883 1.195 -10.156 1.00 41.14 C ATOM 457 OH TYR A 32 6.571 2.536 -10.143 1.00 43.11 O ATOM 0 H TYR A 32 8.611 -5.477 -11.036 1.00 11.10 H new ATOM 0 HA TYR A 32 8.355 -2.800 -12.280 1.00 13.40 H new ATOM 0 HB2 TYR A 32 6.934 -3.567 -10.150 1.00 12.12 H new ATOM 0 HB3 TYR A 32 8.431 -3.227 -9.305 1.00 12.12 H new ATOM 0 HD1 TYR A 32 6.024 -1.660 -11.711 1.00 33.10 H new ATOM 0 HD2 TYR A 32 8.921 -1.017 -8.654 1.00 3.41 H new ATOM 0 HE1 TYR A 32 5.468 0.732 -11.690 1.00 32.14 H new ATOM 0 HE2 TYR A 32 8.365 1.374 -8.628 1.00 4.44 H new ATOM 0 HH TYR A 32 7.123 2.994 -9.475 1.00 43.11 H new ATOM 467 N PHE A 33 10.550 -1.964 -11.037 1.00 14.54 N ATOM 468 CA PHE A 33 11.950 -1.637 -10.795 1.00 24.12 C ATOM 469 C PHE A 33 12.427 -2.234 -9.474 1.00 2.25 C ATOM 470 O PHE A 33 13.438 -2.936 -9.426 1.00 41.01 O ATOM 471 CB PHE A 33 12.148 -0.120 -10.784 1.00 35.24 C ATOM 472 CG PHE A 33 13.495 0.313 -11.288 1.00 30.33 C ATOM 473 CD1 PHE A 33 13.697 0.562 -12.635 1.00 41.30 C ATOM 474 CD2 PHE A 33 14.558 0.471 -10.413 1.00 63.15 C ATOM 475 CE1 PHE A 33 14.936 0.960 -13.102 1.00 54.12 C ATOM 476 CE2 PHE A 33 15.799 0.869 -10.875 1.00 33.43 C ATOM 477 CZ PHE A 33 15.988 1.115 -12.220 1.00 52.31 C ATOM 0 H PHE A 33 9.930 -1.155 -11.081 1.00 14.54 H new ATOM 0 HA PHE A 33 12.542 -2.067 -11.603 1.00 24.12 H new ATOM 0 HB2 PHE A 33 11.374 0.344 -11.396 1.00 35.24 H new ATOM 0 HB3 PHE A 33 12.014 0.248 -9.767 1.00 35.24 H new ATOM 0 HD1 PHE A 33 12.878 0.444 -13.329 1.00 41.30 H new ATOM 0 HD2 PHE A 33 14.416 0.281 -9.359 1.00 63.15 H new ATOM 0 HE1 PHE A 33 15.081 1.150 -14.155 1.00 54.12 H new ATOM 0 HE2 PHE A 33 16.620 0.987 -10.184 1.00 33.43 H new ATOM 0 HZ PHE A 33 16.956 1.428 -12.582 1.00 52.31 H new ATOM 487 N LEU A 34 11.694 -1.949 -8.404 1.00 4.24 N ATOM 488 CA LEU A 34 12.041 -2.456 -7.081 1.00 62.43 C ATOM 489 C LEU A 34 10.970 -3.410 -6.565 1.00 73.30 C ATOM 490 O LEU A 34 10.638 -3.406 -5.380 1.00 53.43 O ATOM 491 CB LEU A 34 12.223 -1.296 -6.100 1.00 35.41 C ATOM 492 CG LEU A 34 13.533 -0.516 -6.217 1.00 73.33 C ATOM 493 CD1 LEU A 34 13.321 0.942 -5.844 1.00 14.04 C ATOM 494 CD2 LEU A 34 14.607 -1.143 -5.341 1.00 31.14 C ATOM 0 H LEU A 34 10.855 -1.369 -8.426 1.00 4.24 H new ATOM 0 HA LEU A 34 12.979 -3.004 -7.164 1.00 62.43 H new ATOM 0 HB2 LEU A 34 11.396 -0.599 -6.235 1.00 35.41 H new ATOM 0 HB3 LEU A 34 12.147 -1.689 -5.086 1.00 35.41 H new ATOM 0 HG LEU A 34 13.868 -0.559 -7.253 1.00 73.33 H new ATOM 0 HD11 LEU A 34 14.264 1.481 -5.933 1.00 14.04 H new ATOM 0 HD12 LEU A 34 12.585 1.386 -6.514 1.00 14.04 H new ATOM 0 HD13 LEU A 34 12.962 1.006 -4.817 1.00 14.04 H new ATOM 0 HD21 LEU A 34 15.532 -0.575 -5.437 1.00 31.14 H new ATOM 0 HD22 LEU A 34 14.281 -1.132 -4.301 1.00 31.14 H new ATOM 0 HD23 LEU A 34 14.779 -2.172 -5.656 1.00 31.14 H new ATOM 506 N GLY A 35 10.433 -4.232 -7.463 1.00 44.51 N ATOM 507 CA GLY A 35 9.406 -5.182 -7.079 1.00 30.22 C ATOM 508 C GLY A 35 8.561 -5.629 -8.255 1.00 51.24 C ATOM 509 O GLY A 35 9.081 -5.891 -9.340 1.00 52.35 O ATOM 0 H GLY A 35 10.692 -4.256 -8.449 1.00 44.51 H new ATOM 0 HA2 GLY A 35 9.874 -6.053 -6.620 1.00 30.22 H new ATOM 0 HA3 GLY A 35 8.762 -4.731 -6.324 1.00 30.22 H new ATOM 513 N THR A 36 7.252 -5.719 -8.042 1.00 33.14 N ATOM 514 CA THR A 36 6.333 -6.140 -9.091 1.00 55.12 C ATOM 515 C THR A 36 4.978 -5.455 -8.944 1.00 65.10 C ATOM 516 O THR A 36 4.611 -5.011 -7.856 1.00 74.24 O ATOM 517 CB THR A 36 6.127 -7.667 -9.078 1.00 44.14 C ATOM 518 OG1 THR A 36 7.381 -8.328 -8.875 1.00 21.54 O ATOM 519 CG2 THR A 36 5.504 -8.139 -10.383 1.00 24.32 C ATOM 0 H THR A 36 6.804 -5.505 -7.151 1.00 33.14 H new ATOM 0 HA THR A 36 6.783 -5.849 -10.040 1.00 55.12 H new ATOM 0 HB THR A 36 5.450 -7.914 -8.260 1.00 44.14 H new ATOM 0 HG1 THR A 36 7.647 -8.785 -9.700 1.00 21.54 H new ATOM 0 HG21 THR A 36 5.368 -9.220 -10.351 1.00 24.32 H new ATOM 0 HG22 THR A 36 4.537 -7.655 -10.520 1.00 24.32 H new ATOM 0 HG23 THR A 36 6.160 -7.880 -11.214 1.00 24.32 H new ATOM 527 N CYS A 37 4.240 -5.373 -10.045 1.00 44.15 N ATOM 528 CA CYS A 37 2.925 -4.742 -10.040 1.00 45.33 C ATOM 529 C CYS A 37 1.830 -5.766 -10.321 1.00 74.12 C ATOM 530 O CYS A 37 1.808 -6.394 -11.379 1.00 64.05 O ATOM 531 CB CYS A 37 2.870 -3.621 -11.080 1.00 44.32 C ATOM 532 SG CYS A 37 1.294 -2.710 -11.109 1.00 35.53 S ATOM 0 H CYS A 37 4.530 -5.736 -10.953 1.00 44.15 H new ATOM 0 HA CYS A 37 2.756 -4.318 -9.050 1.00 45.33 H new ATOM 0 HB2 CYS A 37 3.680 -2.918 -10.884 1.00 44.32 H new ATOM 0 HB3 CYS A 37 3.049 -4.047 -12.067 1.00 44.32 H new ATOM 537 N CYS A 38 0.922 -5.929 -9.365 1.00 52.13 N ATOM 538 CA CYS A 38 -0.178 -6.875 -9.507 1.00 72.51 C ATOM 539 C CYS A 38 -1.453 -6.166 -9.956 1.00 22.53 C ATOM 540 O CYS A 38 -1.803 -5.106 -9.434 1.00 31.51 O ATOM 541 CB CYS A 38 -0.424 -7.605 -8.186 1.00 34.03 C ATOM 542 SG CYS A 38 0.923 -8.727 -7.693 1.00 21.12 S ATOM 0 H CYS A 38 0.926 -5.418 -8.483 1.00 52.13 H new ATOM 0 HA CYS A 38 0.098 -7.603 -10.270 1.00 72.51 H new ATOM 0 HB2 CYS A 38 -0.574 -6.867 -7.398 1.00 34.03 H new ATOM 0 HB3 CYS A 38 -1.348 -8.178 -8.267 1.00 34.03 H new ATOM 547 N THR A 39 -2.143 -6.758 -10.925 1.00 50.54 N ATOM 548 CA THR A 39 -3.378 -6.183 -11.444 1.00 65.43 C ATOM 549 C THR A 39 -4.471 -7.240 -11.559 1.00 65.03 C ATOM 550 O THR A 39 -4.202 -8.439 -11.638 1.00 44.14 O ATOM 551 CB THR A 39 -3.158 -5.535 -12.825 1.00 13.31 C ATOM 552 OG1 THR A 39 -2.237 -6.316 -13.593 1.00 22.33 O ATOM 553 CG2 THR A 39 -2.629 -4.116 -12.678 1.00 33.03 C ATOM 0 H THR A 39 -1.868 -7.635 -11.367 1.00 50.54 H new ATOM 0 HA THR A 39 -3.692 -5.416 -10.736 1.00 65.43 H new ATOM 0 HB THR A 39 -4.118 -5.497 -13.341 1.00 13.31 H new ATOM 0 HG1 THR A 39 -2.304 -7.257 -13.326 1.00 22.33 H new ATOM 0 HG21 THR A 39 -2.481 -3.679 -13.665 1.00 33.03 H new ATOM 0 HG22 THR A 39 -3.347 -3.516 -12.119 1.00 33.03 H new ATOM 0 HG23 THR A 39 -1.679 -4.135 -12.144 1.00 33.03 H new ATOM 561 N PRO A 40 -5.732 -6.788 -11.570 1.00 55.15 N ATOM 562 CA PRO A 40 -6.064 -5.363 -11.477 1.00 34.00 C ATOM 563 C PRO A 40 -5.768 -4.789 -10.096 1.00 5.24 C ATOM 564 O PRO A 40 -5.403 -5.519 -9.175 1.00 13.43 O ATOM 565 CB PRO A 40 -7.569 -5.330 -11.757 1.00 72.31 C ATOM 566 CG PRO A 40 -8.058 -6.682 -11.365 1.00 64.12 C ATOM 567 CD PRO A 40 -6.934 -7.634 -11.675 1.00 55.41 C ATOM 0 HA PRO A 40 -5.474 -4.761 -12.169 1.00 34.00 H new ATOM 0 HB2 PRO A 40 -8.062 -4.548 -11.179 1.00 72.31 H new ATOM 0 HB3 PRO A 40 -7.772 -5.125 -12.808 1.00 72.31 H new ATOM 0 HG2 PRO A 40 -8.315 -6.712 -10.306 1.00 64.12 H new ATOM 0 HG3 PRO A 40 -8.958 -6.947 -11.919 1.00 64.12 H new ATOM 0 HD2 PRO A 40 -6.904 -8.464 -10.969 1.00 55.41 H new ATOM 0 HD3 PRO A 40 -7.036 -8.066 -12.671 1.00 55.41 H new ATOM 575 N ALA A 41 -5.924 -3.476 -9.960 1.00 75.01 N ATOM 576 CA ALA A 41 -5.675 -2.805 -8.691 1.00 15.54 C ATOM 577 C ALA A 41 -6.768 -3.124 -7.676 1.00 73.42 C ATOM 578 O ALA A 41 -7.905 -2.672 -7.811 1.00 72.02 O ATOM 579 CB ALA A 41 -5.571 -1.301 -8.901 1.00 31.14 C ATOM 0 H ALA A 41 -6.222 -2.856 -10.714 1.00 75.01 H new ATOM 0 HA ALA A 41 -4.729 -3.173 -8.294 1.00 15.54 H new ATOM 0 HB1 ALA A 41 -5.385 -0.812 -7.945 1.00 31.14 H new ATOM 0 HB2 ALA A 41 -4.750 -1.085 -9.585 1.00 31.14 H new ATOM 0 HB3 ALA A 41 -6.503 -0.927 -9.324 1.00 31.14 H new ATOM 585 N ASP A 42 -6.416 -3.906 -6.661 1.00 73.44 N ATOM 586 CA ASP A 42 -7.367 -4.286 -5.624 1.00 32.41 C ATOM 587 C ASP A 42 -8.023 -3.053 -5.009 1.00 65.50 C ATOM 588 O ASP A 42 -9.116 -3.134 -4.447 1.00 70.51 O ATOM 589 CB ASP A 42 -6.668 -5.104 -4.536 1.00 11.41 C ATOM 590 CG ASP A 42 -7.570 -5.379 -3.349 1.00 51.22 C ATOM 591 OD1 ASP A 42 -8.669 -5.936 -3.555 1.00 70.32 O ATOM 592 OD2 ASP A 42 -7.179 -5.036 -2.213 1.00 70.12 O ATOM 0 H ASP A 42 -5.479 -4.289 -6.535 1.00 73.44 H new ATOM 0 HA ASP A 42 -8.144 -4.897 -6.084 1.00 32.41 H new ATOM 0 HB2 ASP A 42 -6.329 -6.050 -4.958 1.00 11.41 H new ATOM 0 HB3 ASP A 42 -5.780 -4.570 -4.198 1.00 11.41 H new