USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=15 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+ -130:sc= 0.0683 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.0191 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.532 X(o=-0.53,f=-0.99) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0674) USER MOD Single : A 13 TYR OH : rot -137:sc= 1.15 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 150:sc= -0.658 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.0197 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -120:sc= -0.0193 USER MOD Single : A 39 THR OG1 : rot 21:sc= 0.753 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.333 -0.031 0.043 1.00 24.41 N ATOM 2 CA GLY A 1 2.012 -0.042 -1.240 1.00 32.43 C ATOM 3 C GLY A 1 1.746 1.212 -2.047 1.00 53.35 C ATOM 4 O GLY A 1 0.986 2.083 -1.625 1.00 13.11 O ATOM 0 H1 GLY A 1 2.010 -0.266 0.796 1.00 24.41 H new ATOM 0 H2 GLY A 1 0.936 0.914 0.217 1.00 24.41 H new ATOM 0 H3 GLY A 1 0.566 -0.733 0.036 1.00 24.41 H new ATOM 0 HA2 GLY A 1 3.085 -0.146 -1.079 1.00 32.43 H new ATOM 0 HA3 GLY A 1 1.690 -0.913 -1.811 1.00 32.43 H new ATOM 8 N THR A 2 2.375 1.306 -3.215 1.00 50.44 N ATOM 9 CA THR A 2 2.205 2.465 -4.084 1.00 50.00 C ATOM 10 C THR A 2 1.337 2.125 -5.290 1.00 33.52 C ATOM 11 O THR A 2 1.085 0.955 -5.575 1.00 70.13 O ATOM 12 CB THR A 2 3.563 3.001 -4.576 1.00 74.24 C ATOM 13 OG1 THR A 2 4.573 2.754 -3.593 1.00 14.12 O ATOM 14 CG2 THR A 2 3.482 4.492 -4.865 1.00 41.34 C ATOM 0 H THR A 2 3.007 0.594 -3.581 1.00 50.44 H new ATOM 0 HA THR A 2 1.712 3.236 -3.492 1.00 50.00 H new ATOM 0 HB THR A 2 3.822 2.481 -5.499 1.00 74.24 H new ATOM 0 HG1 THR A 2 5.433 3.096 -3.915 1.00 14.12 H new ATOM 0 HG21 THR A 2 4.452 4.849 -5.211 1.00 41.34 H new ATOM 0 HG22 THR A 2 2.733 4.673 -5.636 1.00 41.34 H new ATOM 0 HG23 THR A 2 3.203 5.024 -3.956 1.00 41.34 H new ATOM 22 N ALA A 3 0.883 3.156 -5.995 1.00 52.13 N ATOM 23 CA ALA A 3 0.045 2.966 -7.173 1.00 63.33 C ATOM 24 C ALA A 3 0.890 2.884 -8.440 1.00 32.10 C ATOM 25 O ALA A 3 1.657 3.797 -8.747 1.00 11.20 O ATOM 26 CB ALA A 3 -0.971 4.092 -7.285 1.00 42.51 C ATOM 0 H ALA A 3 1.081 4.131 -5.771 1.00 52.13 H new ATOM 0 HA ALA A 3 -0.488 2.022 -7.061 1.00 63.33 H new ATOM 0 HB1 ALA A 3 -1.590 3.937 -8.169 1.00 42.51 H new ATOM 0 HB2 ALA A 3 -1.603 4.102 -6.397 1.00 42.51 H new ATOM 0 HB3 ALA A 3 -0.450 5.045 -7.370 1.00 42.51 H new ATOM 32 N CYS A 4 0.745 1.785 -9.173 1.00 21.35 N ATOM 33 CA CYS A 4 1.495 1.583 -10.406 1.00 74.11 C ATOM 34 C CYS A 4 0.552 1.390 -11.590 1.00 42.31 C ATOM 35 O CYS A 4 -0.657 1.241 -11.417 1.00 43.32 O ATOM 36 CB CYS A 4 2.419 0.371 -10.273 1.00 72.02 C ATOM 37 SG CYS A 4 1.598 -1.122 -9.627 1.00 62.04 S ATOM 0 H CYS A 4 0.114 1.020 -8.934 1.00 21.35 H new ATOM 0 HA CYS A 4 2.098 2.473 -10.585 1.00 74.11 H new ATOM 0 HB2 CYS A 4 2.846 0.144 -11.250 1.00 72.02 H new ATOM 0 HB3 CYS A 4 3.248 0.630 -9.615 1.00 72.02 H new ATOM 42 N SER A 5 1.115 1.395 -12.795 1.00 5.31 N ATOM 43 CA SER A 5 0.326 1.225 -14.009 1.00 30.21 C ATOM 44 C SER A 5 1.003 0.248 -14.964 1.00 42.34 C ATOM 45 O SER A 5 2.227 0.240 -15.099 1.00 43.31 O ATOM 46 CB SER A 5 0.118 2.573 -14.701 1.00 32.32 C ATOM 47 OG SER A 5 0.557 3.641 -13.879 1.00 45.31 O ATOM 0 H SER A 5 2.115 1.515 -12.956 1.00 5.31 H new ATOM 0 HA SER A 5 -0.645 0.817 -13.728 1.00 30.21 H new ATOM 0 HB2 SER A 5 0.663 2.589 -15.645 1.00 32.32 H new ATOM 0 HB3 SER A 5 -0.937 2.704 -14.940 1.00 32.32 H new ATOM 0 HG SER A 5 0.415 4.492 -14.344 1.00 45.31 H new ATOM 53 N CYS A 6 0.198 -0.575 -15.629 1.00 23.55 N ATOM 54 CA CYS A 6 0.718 -1.557 -16.573 1.00 75.21 C ATOM 55 C CYS A 6 0.453 -1.121 -18.011 1.00 25.43 C ATOM 56 O CYS A 6 0.332 -1.952 -18.910 1.00 14.33 O ATOM 57 CB CYS A 6 0.083 -2.926 -16.318 1.00 51.54 C ATOM 58 SG CYS A 6 0.897 -3.890 -15.004 1.00 15.11 S ATOM 0 H CYS A 6 -0.817 -0.581 -15.531 1.00 23.55 H new ATOM 0 HA CYS A 6 1.796 -1.631 -16.427 1.00 75.21 H new ATOM 0 HB2 CYS A 6 -0.965 -2.785 -16.054 1.00 51.54 H new ATOM 0 HB3 CYS A 6 0.104 -3.502 -17.243 1.00 51.54 H new ATOM 63 N GLY A 7 0.367 0.189 -18.221 1.00 2.35 N ATOM 64 CA GLY A 7 0.118 0.713 -19.550 1.00 40.23 C ATOM 65 C GLY A 7 -1.171 1.507 -19.630 1.00 22.23 C ATOM 66 O GLY A 7 -1.148 2.724 -19.808 1.00 60.43 O ATOM 0 H GLY A 7 0.466 0.897 -17.493 1.00 2.35 H new ATOM 0 HA2 GLY A 7 0.952 1.349 -19.848 1.00 40.23 H new ATOM 0 HA3 GLY A 7 0.077 -0.113 -20.261 1.00 40.23 H new ATOM 70 N ASN A 8 -2.298 0.816 -19.497 1.00 71.21 N ATOM 71 CA ASN A 8 -3.604 1.464 -19.557 1.00 42.43 C ATOM 72 C ASN A 8 -4.488 1.014 -18.399 1.00 4.01 C ATOM 73 O ASN A 8 -5.715 1.021 -18.501 1.00 64.43 O ATOM 74 CB ASN A 8 -4.290 1.153 -20.888 1.00 71.11 C ATOM 75 CG ASN A 8 -3.552 1.748 -22.073 1.00 14.13 C ATOM 76 OD1 ASN A 8 -2.694 2.616 -21.911 1.00 13.24 O ATOM 77 ND2 ASN A 8 -3.885 1.282 -23.271 1.00 44.11 N ATOM 0 H ASN A 8 -2.334 -0.192 -19.347 1.00 71.21 H new ATOM 0 HA ASN A 8 -3.452 2.540 -19.477 1.00 42.43 H new ATOM 0 HB2 ASN A 8 -4.361 0.073 -21.013 1.00 71.11 H new ATOM 0 HB3 ASN A 8 -5.309 1.539 -20.867 1.00 71.11 H new ATOM 0 HD21 ASN A 8 -3.423 1.644 -24.105 1.00 44.11 H new ATOM 0 HD22 ASN A 8 -4.602 0.562 -23.357 1.00 44.11 H new ATOM 84 N SER A 9 -3.857 0.622 -17.296 1.00 45.12 N ATOM 85 CA SER A 9 -4.585 0.165 -16.119 1.00 34.02 C ATOM 86 C SER A 9 -3.809 0.478 -14.844 1.00 50.50 C ATOM 87 O SER A 9 -2.615 0.781 -14.887 1.00 73.41 O ATOM 88 CB SER A 9 -4.854 -1.338 -16.211 1.00 22.41 C ATOM 89 OG SER A 9 -5.809 -1.745 -15.247 1.00 24.14 O ATOM 0 H SER A 9 -2.842 0.612 -17.194 1.00 45.12 H new ATOM 0 HA SER A 9 -5.537 0.695 -16.083 1.00 34.02 H new ATOM 0 HB2 SER A 9 -5.213 -1.586 -17.210 1.00 22.41 H new ATOM 0 HB3 SER A 9 -3.924 -1.887 -16.061 1.00 22.41 H new ATOM 0 HG SER A 9 -5.965 -2.709 -15.328 1.00 24.14 H new ATOM 95 N LYS A 10 -4.494 0.404 -13.708 1.00 53.31 N ATOM 96 CA LYS A 10 -3.871 0.678 -12.418 1.00 61.43 C ATOM 97 C LYS A 10 -3.673 -0.611 -11.626 1.00 22.15 C ATOM 98 O LYS A 10 -4.523 -1.501 -11.647 1.00 21.04 O ATOM 99 CB LYS A 10 -4.726 1.658 -11.613 1.00 31.21 C ATOM 100 CG LYS A 10 -4.959 2.983 -12.319 1.00 33.33 C ATOM 101 CD LYS A 10 -6.035 3.801 -11.625 1.00 53.51 C ATOM 102 CE LYS A 10 -6.602 4.871 -12.547 1.00 32.33 C ATOM 103 NZ LYS A 10 -7.518 4.293 -13.569 1.00 53.41 N ATOM 0 H LYS A 10 -5.482 0.156 -13.654 1.00 53.31 H new ATOM 0 HA LYS A 10 -2.894 1.125 -12.602 1.00 61.43 H new ATOM 0 HB2 LYS A 10 -5.689 1.196 -11.399 1.00 31.21 H new ATOM 0 HB3 LYS A 10 -4.243 1.847 -10.654 1.00 31.21 H new ATOM 0 HG2 LYS A 10 -4.029 3.551 -12.346 1.00 33.33 H new ATOM 0 HG3 LYS A 10 -5.250 2.799 -13.353 1.00 33.33 H new ATOM 0 HD2 LYS A 10 -6.838 3.142 -11.293 1.00 53.51 H new ATOM 0 HD3 LYS A 10 -5.619 4.270 -10.734 1.00 53.51 H new ATOM 0 HE2 LYS A 10 -7.139 5.613 -11.956 1.00 32.33 H new ATOM 0 HE3 LYS A 10 -5.784 5.392 -13.045 1.00 32.33 H new ATOM 0 HZ1 LYS A 10 -8.025 5.060 -14.054 1.00 53.41 H new ATOM 0 HZ2 LYS A 10 -6.966 3.750 -14.263 1.00 53.41 H new ATOM 0 HZ3 LYS A 10 -8.204 3.664 -13.104 1.00 53.41 H new ATOM 117 N GLY A 11 -2.547 -0.703 -10.925 1.00 61.01 N ATOM 118 CA GLY A 11 -2.259 -1.886 -10.134 1.00 41.35 C ATOM 119 C GLY A 11 -1.586 -1.552 -8.818 1.00 24.23 C ATOM 120 O GLY A 11 -1.357 -0.383 -8.508 1.00 41.42 O ATOM 0 H GLY A 11 -1.829 0.021 -10.891 1.00 61.01 H new ATOM 0 HA2 GLY A 11 -3.187 -2.423 -9.938 1.00 41.35 H new ATOM 0 HA3 GLY A 11 -1.618 -2.556 -10.707 1.00 41.35 H new ATOM 124 N ILE A 12 -1.270 -2.582 -8.039 1.00 43.23 N ATOM 125 CA ILE A 12 -0.620 -2.392 -6.748 1.00 73.43 C ATOM 126 C ILE A 12 0.870 -2.707 -6.831 1.00 61.05 C ATOM 127 O ILE A 12 1.262 -3.790 -7.267 1.00 23.21 O ATOM 128 CB ILE A 12 -1.260 -3.276 -5.661 1.00 43.33 C ATOM 129 CG1 ILE A 12 -2.749 -2.952 -5.521 1.00 50.02 C ATOM 130 CG2 ILE A 12 -0.543 -3.082 -4.332 1.00 72.14 C ATOM 131 CD1 ILE A 12 -3.023 -1.505 -5.174 1.00 44.22 C ATOM 0 H ILE A 12 -1.454 -3.556 -8.280 1.00 43.23 H new ATOM 0 HA ILE A 12 -0.753 -1.344 -6.478 1.00 73.43 H new ATOM 0 HB ILE A 12 -1.161 -4.320 -5.957 1.00 43.33 H new ATOM 0 HG12 ILE A 12 -3.255 -3.195 -6.455 1.00 50.02 H new ATOM 0 HG13 ILE A 12 -3.180 -3.590 -4.750 1.00 50.02 H new ATOM 0 HG21 ILE A 12 -1.006 -3.713 -3.573 1.00 72.14 H new ATOM 0 HG22 ILE A 12 0.506 -3.356 -4.441 1.00 72.14 H new ATOM 0 HG23 ILE A 12 -0.615 -2.038 -4.029 1.00 72.14 H new ATOM 0 HD11 ILE A 12 -4.098 -1.348 -5.091 1.00 44.22 H new ATOM 0 HD12 ILE A 12 -2.546 -1.262 -4.224 1.00 44.22 H new ATOM 0 HD13 ILE A 12 -2.622 -0.861 -5.957 1.00 44.22 H new ATOM 143 N TYR A 13 1.694 -1.756 -6.411 1.00 10.45 N ATOM 144 CA TYR A 13 3.141 -1.930 -6.438 1.00 22.21 C ATOM 145 C TYR A 13 3.630 -2.627 -5.171 1.00 15.02 C ATOM 146 O TYR A 13 3.544 -2.076 -4.074 1.00 13.44 O ATOM 147 CB TYR A 13 3.838 -0.577 -6.590 1.00 12.45 C ATOM 148 CG TYR A 13 5.320 -0.622 -6.297 1.00 52.31 C ATOM 149 CD1 TYR A 13 6.107 -1.671 -6.757 1.00 50.54 C ATOM 150 CD2 TYR A 13 5.934 0.383 -5.559 1.00 75.12 C ATOM 151 CE1 TYR A 13 7.462 -1.716 -6.491 1.00 50.20 C ATOM 152 CE2 TYR A 13 7.288 0.346 -5.290 1.00 35.42 C ATOM 153 CZ TYR A 13 8.048 -0.705 -5.758 1.00 73.22 C ATOM 154 OH TYR A 13 9.397 -0.746 -5.491 1.00 33.42 O ATOM 0 H TYR A 13 1.385 -0.855 -6.047 1.00 10.45 H new ATOM 0 HA TYR A 13 3.389 -2.556 -7.295 1.00 22.21 H new ATOM 0 HB2 TYR A 13 3.688 -0.213 -7.606 1.00 12.45 H new ATOM 0 HB3 TYR A 13 3.366 0.142 -5.921 1.00 12.45 H new ATOM 0 HD1 TYR A 13 5.652 -2.464 -7.332 1.00 50.54 H new ATOM 0 HD2 TYR A 13 5.342 1.207 -5.189 1.00 75.12 H new ATOM 0 HE1 TYR A 13 8.059 -2.539 -6.855 1.00 50.20 H new ATOM 0 HE2 TYR A 13 7.749 1.136 -4.716 1.00 35.42 H new ATOM 0 HH TYR A 13 9.554 -0.489 -4.558 1.00 33.42 H new ATOM 164 N TRP A 14 4.143 -3.841 -5.332 1.00 52.31 N ATOM 165 CA TRP A 14 4.646 -4.614 -4.202 1.00 3.41 C ATOM 166 C TRP A 14 6.170 -4.582 -4.158 1.00 3.05 C ATOM 167 O TRP A 14 6.837 -4.952 -5.124 1.00 11.41 O ATOM 168 CB TRP A 14 4.156 -6.060 -4.288 1.00 72.21 C ATOM 169 CG TRP A 14 2.662 -6.180 -4.315 1.00 50.24 C ATOM 170 CD1 TRP A 14 1.850 -6.056 -5.407 1.00 21.12 C ATOM 171 CD2 TRP A 14 1.803 -6.444 -3.201 1.00 71.22 C ATOM 172 NE1 TRP A 14 0.538 -6.229 -5.038 1.00 2.01 N ATOM 173 CE2 TRP A 14 0.482 -6.468 -3.690 1.00 21.24 C ATOM 174 CE3 TRP A 14 2.021 -6.665 -1.839 1.00 32.21 C ATOM 175 CZ2 TRP A 14 -0.613 -6.703 -2.864 1.00 21.34 C ATOM 176 CZ3 TRP A 14 0.933 -6.897 -1.019 1.00 32.21 C ATOM 177 CH2 TRP A 14 -0.370 -6.916 -1.533 1.00 70.22 C ATOM 0 H TRP A 14 4.222 -4.312 -6.234 1.00 52.31 H new ATOM 0 HA TRP A 14 4.264 -4.163 -3.286 1.00 3.41 H new ATOM 0 HB2 TRP A 14 4.567 -6.523 -5.185 1.00 72.21 H new ATOM 0 HB3 TRP A 14 4.543 -6.619 -3.436 1.00 72.21 H new ATOM 0 HD1 TRP A 14 2.189 -5.852 -6.412 1.00 21.12 H new ATOM 0 HE1 TRP A 14 -0.265 -6.186 -5.666 1.00 2.01 H new ATOM 0 HE3 TRP A 14 3.022 -6.655 -1.434 1.00 32.21 H new ATOM 0 HZ2 TRP A 14 -1.618 -6.717 -3.258 1.00 21.34 H new ATOM 0 HZ3 TRP A 14 1.090 -7.067 0.036 1.00 32.21 H new ATOM 0 HH2 TRP A 14 -1.199 -7.102 -0.867 1.00 70.22 H new ATOM 188 N PHE A 15 6.716 -4.140 -3.029 1.00 15.10 N ATOM 189 CA PHE A 15 8.161 -4.060 -2.859 1.00 24.23 C ATOM 190 C PHE A 15 8.777 -5.454 -2.769 1.00 32.53 C ATOM 191 O PHE A 15 8.534 -6.190 -1.812 1.00 23.43 O ATOM 192 CB PHE A 15 8.505 -3.256 -1.603 1.00 22.23 C ATOM 193 CG PHE A 15 8.394 -1.771 -1.793 1.00 13.53 C ATOM 194 CD1 PHE A 15 9.320 -1.086 -2.562 1.00 42.43 C ATOM 195 CD2 PHE A 15 7.361 -1.060 -1.203 1.00 12.21 C ATOM 196 CE1 PHE A 15 9.220 0.282 -2.737 1.00 51.02 C ATOM 197 CE2 PHE A 15 7.255 0.308 -1.376 1.00 25.22 C ATOM 198 CZ PHE A 15 8.186 0.979 -2.144 1.00 60.24 C ATOM 0 H PHE A 15 6.178 -3.832 -2.219 1.00 15.10 H new ATOM 0 HA PHE A 15 8.576 -3.554 -3.731 1.00 24.23 H new ATOM 0 HB2 PHE A 15 7.842 -3.561 -0.793 1.00 22.23 H new ATOM 0 HB3 PHE A 15 9.521 -3.500 -1.292 1.00 22.23 H new ATOM 0 HD1 PHE A 15 10.129 -1.626 -3.030 1.00 42.43 H new ATOM 0 HD2 PHE A 15 6.630 -1.580 -0.601 1.00 12.21 H new ATOM 0 HE1 PHE A 15 9.950 0.805 -3.337 1.00 51.02 H new ATOM 0 HE2 PHE A 15 6.445 0.851 -0.911 1.00 25.22 H new ATOM 0 HZ PHE A 15 8.106 2.047 -2.281 1.00 60.24 H new ATOM 208 N TYR A 16 9.571 -5.809 -3.771 1.00 4.00 N ATOM 209 CA TYR A 16 10.219 -7.115 -3.807 1.00 72.40 C ATOM 210 C TYR A 16 9.197 -8.235 -3.639 1.00 31.22 C ATOM 211 O TYR A 16 9.204 -8.952 -2.638 1.00 4.21 O ATOM 212 CB TYR A 16 11.283 -7.212 -2.713 1.00 14.24 C ATOM 213 CG TYR A 16 12.382 -6.181 -2.844 1.00 14.23 C ATOM 214 CD1 TYR A 16 13.324 -6.267 -3.861 1.00 71.23 C ATOM 215 CD2 TYR A 16 12.476 -5.121 -1.950 1.00 42.41 C ATOM 216 CE1 TYR A 16 14.329 -5.328 -3.984 1.00 60.43 C ATOM 217 CE2 TYR A 16 13.478 -4.177 -2.067 1.00 43.31 C ATOM 218 CZ TYR A 16 14.403 -4.285 -3.085 1.00 33.13 C ATOM 219 OH TYR A 16 15.403 -3.347 -3.205 1.00 32.23 O ATOM 0 H TYR A 16 9.782 -5.211 -4.570 1.00 4.00 H new ATOM 0 HA TYR A 16 10.698 -7.227 -4.780 1.00 72.40 H new ATOM 0 HB2 TYR A 16 10.804 -7.098 -1.741 1.00 14.24 H new ATOM 0 HB3 TYR A 16 11.726 -8.208 -2.736 1.00 14.24 H new ATOM 0 HD1 TYR A 16 13.270 -7.082 -4.568 1.00 71.23 H new ATOM 0 HD2 TYR A 16 11.754 -5.034 -1.151 1.00 42.41 H new ATOM 0 HE1 TYR A 16 15.054 -5.410 -4.781 1.00 60.43 H new ATOM 0 HE2 TYR A 16 13.537 -3.358 -1.365 1.00 43.31 H new ATOM 0 HH TYR A 16 15.312 -2.679 -2.494 1.00 32.23 H new ATOM 229 N ARG A 17 8.317 -8.378 -4.625 1.00 23.41 N ATOM 230 CA ARG A 17 7.287 -9.410 -4.587 1.00 24.42 C ATOM 231 C ARG A 17 6.951 -9.896 -5.993 1.00 43.32 C ATOM 232 O ARG A 17 5.937 -9.518 -6.581 1.00 60.50 O ATOM 233 CB ARG A 17 6.027 -8.877 -3.905 1.00 14.22 C ATOM 234 CG ARG A 17 5.884 -9.319 -2.457 1.00 73.03 C ATOM 235 CD ARG A 17 4.751 -8.582 -1.760 1.00 33.34 C ATOM 236 NE ARG A 17 4.460 -9.146 -0.444 1.00 10.21 N ATOM 237 CZ ARG A 17 3.861 -10.317 -0.263 1.00 21.25 C ATOM 238 NH1 ARG A 17 3.490 -11.045 -1.307 1.00 2.04 N ATOM 239 NH2 ARG A 17 3.630 -10.763 0.966 1.00 3.20 N ATOM 0 H ARG A 17 8.297 -7.792 -5.460 1.00 23.41 H new ATOM 0 HA ARG A 17 7.674 -10.253 -4.014 1.00 24.42 H new ATOM 0 HB2 ARG A 17 6.036 -7.788 -3.944 1.00 14.22 H new ATOM 0 HB3 ARG A 17 5.153 -9.209 -4.465 1.00 14.22 H new ATOM 0 HG2 ARG A 17 5.699 -10.393 -2.420 1.00 73.03 H new ATOM 0 HG3 ARG A 17 6.819 -9.138 -1.926 1.00 73.03 H new ATOM 0 HD2 ARG A 17 5.014 -7.530 -1.653 1.00 33.34 H new ATOM 0 HD3 ARG A 17 3.855 -8.625 -2.379 1.00 33.34 H new ATOM 0 HE ARG A 17 4.732 -8.611 0.381 1.00 10.21 H new ATOM 0 HH11 ARG A 17 3.665 -10.706 -2.253 1.00 2.04 H new ATOM 0 HH12 ARG A 17 3.030 -11.944 -1.164 1.00 2.04 H new ATOM 0 HH21 ARG A 17 3.913 -10.206 1.772 1.00 3.20 H new ATOM 0 HH22 ARG A 17 3.170 -11.663 1.104 1.00 3.20 H new ATOM 253 N PRO A 18 7.823 -10.750 -6.549 1.00 23.51 N ATOM 254 CA PRO A 18 7.640 -11.305 -7.893 1.00 62.52 C ATOM 255 C PRO A 18 6.479 -12.292 -7.960 1.00 43.22 C ATOM 256 O PRO A 18 6.071 -12.712 -9.043 1.00 10.43 O ATOM 257 CB PRO A 18 8.965 -12.020 -8.166 1.00 20.52 C ATOM 258 CG PRO A 18 9.500 -12.354 -6.815 1.00 60.13 C ATOM 259 CD PRO A 18 9.054 -11.242 -5.907 1.00 34.41 C ATOM 0 HA PRO A 18 7.399 -10.532 -8.623 1.00 62.52 H new ATOM 0 HB2 PRO A 18 8.814 -12.918 -8.765 1.00 20.52 H new ATOM 0 HB3 PRO A 18 9.654 -11.380 -8.718 1.00 20.52 H new ATOM 0 HG2 PRO A 18 9.119 -13.315 -6.471 1.00 60.13 H new ATOM 0 HG3 PRO A 18 10.587 -12.430 -6.834 1.00 60.13 H new ATOM 0 HD2 PRO A 18 8.864 -11.601 -4.896 1.00 34.41 H new ATOM 0 HD3 PRO A 18 9.808 -10.459 -5.831 1.00 34.41 H new ATOM 267 N SER A 19 5.950 -12.657 -6.797 1.00 3.22 N ATOM 268 CA SER A 19 4.838 -13.597 -6.723 1.00 3.21 C ATOM 269 C SER A 19 3.635 -12.962 -6.030 1.00 64.10 C ATOM 270 O SER A 19 3.605 -12.838 -4.805 1.00 50.52 O ATOM 271 CB SER A 19 5.261 -14.863 -5.977 1.00 64.41 C ATOM 272 OG SER A 19 6.518 -15.331 -6.437 1.00 50.31 O ATOM 0 H SER A 19 6.274 -12.316 -5.892 1.00 3.22 H new ATOM 0 HA SER A 19 4.551 -13.863 -7.740 1.00 3.21 H new ATOM 0 HB2 SER A 19 5.315 -14.658 -4.908 1.00 64.41 H new ATOM 0 HB3 SER A 19 4.508 -15.639 -6.115 1.00 64.41 H new ATOM 0 HG SER A 19 6.767 -16.140 -5.943 1.00 50.31 H new ATOM 278 N CYS A 20 2.647 -12.563 -6.823 1.00 22.21 N ATOM 279 CA CYS A 20 1.441 -11.941 -6.288 1.00 44.30 C ATOM 280 C CYS A 20 0.721 -12.886 -5.331 1.00 22.21 C ATOM 281 O CYS A 20 0.835 -14.108 -5.421 1.00 64.23 O ATOM 282 CB CYS A 20 0.502 -11.537 -7.427 1.00 23.22 C ATOM 283 SG CYS A 20 1.239 -10.376 -8.621 1.00 65.02 S ATOM 0 H CYS A 20 2.657 -12.659 -7.838 1.00 22.21 H new ATOM 0 HA CYS A 20 1.736 -11.049 -5.736 1.00 44.30 H new ATOM 0 HB2 CYS A 20 0.185 -12.435 -7.958 1.00 23.22 H new ATOM 0 HB3 CYS A 20 -0.394 -11.084 -7.002 1.00 23.22 H new ATOM 288 N PRO A 21 -0.041 -12.307 -4.390 1.00 3.31 N ATOM 289 CA PRO A 21 -0.796 -13.078 -3.398 1.00 72.21 C ATOM 290 C PRO A 21 -1.965 -13.834 -4.019 1.00 72.24 C ATOM 291 O PRO A 21 -2.461 -13.465 -5.084 1.00 73.10 O ATOM 292 CB PRO A 21 -1.305 -12.007 -2.430 1.00 25.43 C ATOM 293 CG PRO A 21 -1.356 -10.759 -3.238 1.00 44.54 C ATOM 294 CD PRO A 21 -0.223 -10.856 -4.223 1.00 12.31 C ATOM 0 HA PRO A 21 -0.183 -13.844 -2.924 1.00 72.21 H new ATOM 0 HB2 PRO A 21 -2.289 -12.264 -2.037 1.00 25.43 H new ATOM 0 HB3 PRO A 21 -0.638 -11.898 -1.575 1.00 25.43 H new ATOM 0 HG2 PRO A 21 -2.313 -10.666 -3.752 1.00 44.54 H new ATOM 0 HG3 PRO A 21 -1.248 -9.879 -2.604 1.00 44.54 H new ATOM 0 HD2 PRO A 21 -0.469 -10.370 -5.167 1.00 12.31 H new ATOM 0 HD3 PRO A 21 0.681 -10.378 -3.845 1.00 12.31 H new ATOM 302 N THR A 22 -2.403 -14.895 -3.347 1.00 53.21 N ATOM 303 CA THR A 22 -3.514 -15.703 -3.833 1.00 54.43 C ATOM 304 C THR A 22 -4.834 -15.248 -3.220 1.00 60.13 C ATOM 305 O THR A 22 -5.902 -15.463 -3.794 1.00 44.03 O ATOM 306 CB THR A 22 -3.302 -17.196 -3.519 1.00 41.13 C ATOM 307 OG1 THR A 22 -3.449 -17.426 -2.114 1.00 71.20 O ATOM 308 CG2 THR A 22 -1.924 -17.654 -3.972 1.00 73.13 C ATOM 0 H THR A 22 -2.004 -15.214 -2.464 1.00 53.21 H new ATOM 0 HA THR A 22 -3.554 -15.569 -4.914 1.00 54.43 H new ATOM 0 HB THR A 22 -4.054 -17.769 -4.061 1.00 41.13 H new ATOM 0 HG1 THR A 22 -3.315 -18.378 -1.922 1.00 71.20 H new ATOM 0 HG21 THR A 22 -1.797 -18.711 -3.740 1.00 73.13 H new ATOM 0 HG22 THR A 22 -1.826 -17.504 -5.047 1.00 73.13 H new ATOM 0 HG23 THR A 22 -1.160 -17.075 -3.454 1.00 73.13 H new ATOM 316 N ASP A 23 -4.753 -14.619 -2.053 1.00 60.41 N ATOM 317 CA ASP A 23 -5.943 -14.133 -1.363 1.00 44.21 C ATOM 318 C ASP A 23 -6.611 -13.013 -2.156 1.00 24.52 C ATOM 319 O ASP A 23 -7.809 -12.770 -2.014 1.00 41.54 O ATOM 320 CB ASP A 23 -5.579 -13.638 0.037 1.00 5.53 C ATOM 321 CG ASP A 23 -5.529 -14.760 1.054 1.00 63.12 C ATOM 322 OD1 ASP A 23 -6.578 -15.396 1.289 1.00 11.14 O ATOM 323 OD2 ASP A 23 -4.441 -15.004 1.614 1.00 24.25 O ATOM 0 H ASP A 23 -3.877 -14.434 -1.565 1.00 60.41 H new ATOM 0 HA ASP A 23 -6.647 -14.961 -1.275 1.00 44.21 H new ATOM 0 HB2 ASP A 23 -4.610 -13.140 0.002 1.00 5.53 H new ATOM 0 HB3 ASP A 23 -6.309 -12.894 0.357 1.00 5.53 H new ATOM 328 N ARG A 24 -5.826 -12.335 -2.986 1.00 51.25 N ATOM 329 CA ARG A 24 -6.342 -11.239 -3.799 1.00 60.41 C ATOM 330 C ARG A 24 -6.846 -11.751 -5.146 1.00 11.35 C ATOM 331 O ARG A 24 -6.769 -12.944 -5.436 1.00 22.01 O ATOM 332 CB ARG A 24 -5.256 -10.184 -4.018 1.00 40.42 C ATOM 333 CG ARG A 24 -4.703 -9.602 -2.727 1.00 21.32 C ATOM 334 CD ARG A 24 -5.520 -8.408 -2.260 1.00 13.54 C ATOM 335 NE ARG A 24 -6.715 -8.815 -1.525 1.00 51.24 N ATOM 336 CZ ARG A 24 -7.419 -7.993 -0.755 1.00 31.53 C ATOM 337 NH1 ARG A 24 -7.049 -6.727 -0.618 1.00 55.13 N ATOM 338 NH2 ARG A 24 -8.495 -8.439 -0.118 1.00 41.34 N ATOM 0 H ARG A 24 -4.832 -12.524 -3.114 1.00 51.25 H new ATOM 0 HA ARG A 24 -7.178 -10.787 -3.265 1.00 60.41 H new ATOM 0 HB2 ARG A 24 -4.439 -10.629 -4.586 1.00 40.42 H new ATOM 0 HB3 ARG A 24 -5.663 -9.376 -4.626 1.00 40.42 H new ATOM 0 HG2 ARG A 24 -4.701 -10.369 -1.952 1.00 21.32 H new ATOM 0 HG3 ARG A 24 -3.667 -9.299 -2.878 1.00 21.32 H new ATOM 0 HD2 ARG A 24 -4.903 -7.773 -1.625 1.00 13.54 H new ATOM 0 HD3 ARG A 24 -5.812 -7.809 -3.123 1.00 13.54 H new ATOM 0 HE ARG A 24 -7.026 -9.783 -1.608 1.00 51.24 H new ATOM 0 HH11 ARG A 24 -6.222 -6.382 -1.105 1.00 55.13 H new ATOM 0 HH12 ARG A 24 -7.592 -6.098 -0.026 1.00 55.13 H new ATOM 0 HH21 ARG A 24 -8.781 -9.413 -0.220 1.00 41.34 H new ATOM 0 HH22 ARG A 24 -9.036 -7.808 0.473 1.00 41.34 H new ATOM 352 N GLY A 25 -7.365 -10.839 -5.963 1.00 22.41 N ATOM 353 CA GLY A 25 -7.875 -11.219 -7.268 1.00 10.45 C ATOM 354 C GLY A 25 -7.054 -10.638 -8.402 1.00 73.31 C ATOM 355 O GLY A 25 -7.571 -9.889 -9.232 1.00 41.12 O ATOM 0 H GLY A 25 -7.441 -9.845 -5.745 1.00 22.41 H new ATOM 0 HA2 GLY A 25 -7.883 -12.306 -7.349 1.00 10.45 H new ATOM 0 HA3 GLY A 25 -8.908 -10.884 -7.363 1.00 10.45 H new ATOM 359 N TYR A 26 -5.772 -10.982 -8.438 1.00 60.03 N ATOM 360 CA TYR A 26 -4.877 -10.486 -9.478 1.00 32.53 C ATOM 361 C TYR A 26 -4.739 -11.502 -10.607 1.00 42.13 C ATOM 362 O TYR A 26 -4.659 -12.707 -10.370 1.00 23.53 O ATOM 363 CB TYR A 26 -3.501 -10.173 -8.888 1.00 23.33 C ATOM 364 CG TYR A 26 -3.544 -9.194 -7.737 1.00 40.20 C ATOM 365 CD1 TYR A 26 -4.268 -8.012 -7.831 1.00 12.32 C ATOM 366 CD2 TYR A 26 -2.861 -9.452 -6.554 1.00 11.55 C ATOM 367 CE1 TYR A 26 -4.309 -7.114 -6.782 1.00 74.30 C ATOM 368 CE2 TYR A 26 -2.898 -8.560 -5.500 1.00 33.13 C ATOM 369 CZ TYR A 26 -3.623 -7.392 -5.618 1.00 74.05 C ATOM 370 OH TYR A 26 -3.663 -6.501 -4.571 1.00 4.33 O ATOM 0 H TYR A 26 -5.329 -11.602 -7.760 1.00 60.03 H new ATOM 0 HA TYR A 26 -5.307 -9.572 -9.887 1.00 32.53 H new ATOM 0 HB2 TYR A 26 -3.041 -11.101 -8.548 1.00 23.33 H new ATOM 0 HB3 TYR A 26 -2.862 -9.770 -9.673 1.00 23.33 H new ATOM 0 HD1 TYR A 26 -4.808 -7.791 -8.740 1.00 12.32 H new ATOM 0 HD2 TYR A 26 -2.292 -10.365 -6.457 1.00 11.55 H new ATOM 0 HE1 TYR A 26 -4.875 -6.199 -6.873 1.00 74.30 H new ATOM 0 HE2 TYR A 26 -2.362 -8.776 -4.588 1.00 33.13 H new ATOM 0 HH TYR A 26 -3.574 -6.987 -3.724 1.00 4.33 H new ATOM 380 N THR A 27 -4.712 -11.005 -11.841 1.00 30.50 N ATOM 381 CA THR A 27 -4.584 -11.868 -13.009 1.00 2.12 C ATOM 382 C THR A 27 -3.296 -11.576 -13.769 1.00 1.42 C ATOM 383 O THR A 27 -2.608 -12.491 -14.218 1.00 62.54 O ATOM 384 CB THR A 27 -5.780 -11.698 -13.964 1.00 63.43 C ATOM 385 OG1 THR A 27 -5.826 -10.356 -14.460 1.00 60.11 O ATOM 386 CG2 THR A 27 -7.088 -12.029 -13.260 1.00 44.22 C ATOM 0 H THR A 27 -4.777 -10.010 -12.056 1.00 30.50 H new ATOM 0 HA THR A 27 -4.562 -12.895 -12.644 1.00 2.12 H new ATOM 0 HB THR A 27 -5.650 -12.388 -14.798 1.00 63.43 H new ATOM 0 HG1 THR A 27 -6.589 -10.258 -15.068 1.00 60.11 H new ATOM 0 HG21 THR A 27 -7.918 -11.901 -13.955 1.00 44.22 H new ATOM 0 HG22 THR A 27 -7.062 -13.061 -12.911 1.00 44.22 H new ATOM 0 HG23 THR A 27 -7.222 -11.362 -12.409 1.00 44.22 H new ATOM 394 N GLY A 28 -2.973 -10.293 -13.908 1.00 72.44 N ATOM 395 CA GLY A 28 -1.766 -9.905 -14.615 1.00 34.14 C ATOM 396 C GLY A 28 -0.769 -9.201 -13.716 1.00 54.13 C ATOM 397 O GLY A 28 -1.152 -8.540 -12.750 1.00 73.03 O ATOM 0 H GLY A 28 -3.525 -9.516 -13.544 1.00 72.44 H new ATOM 0 HA2 GLY A 28 -1.300 -10.791 -15.045 1.00 34.14 H new ATOM 0 HA3 GLY A 28 -2.029 -9.249 -15.444 1.00 34.14 H new ATOM 401 N SER A 29 0.514 -9.344 -14.032 1.00 31.03 N ATOM 402 CA SER A 29 1.569 -8.721 -13.241 1.00 40.13 C ATOM 403 C SER A 29 2.672 -8.173 -14.144 1.00 13.13 C ATOM 404 O SER A 29 3.048 -8.800 -15.134 1.00 14.12 O ATOM 405 CB SER A 29 2.158 -9.729 -12.253 1.00 12.12 C ATOM 406 OG SER A 29 3.126 -10.552 -12.879 1.00 52.24 O ATOM 0 H SER A 29 0.848 -9.885 -14.829 1.00 31.03 H new ATOM 0 HA SER A 29 1.131 -7.892 -12.685 1.00 40.13 H new ATOM 0 HB2 SER A 29 2.613 -9.199 -11.416 1.00 12.12 H new ATOM 0 HB3 SER A 29 1.361 -10.348 -11.842 1.00 12.12 H new ATOM 0 HG SER A 29 3.488 -11.186 -12.225 1.00 52.24 H new ATOM 412 N CYS A 30 3.184 -6.999 -13.793 1.00 44.11 N ATOM 413 CA CYS A 30 4.243 -6.364 -14.569 1.00 10.13 C ATOM 414 C CYS A 30 5.454 -6.061 -13.691 1.00 24.52 C ATOM 415 O CYS A 30 5.335 -5.401 -12.659 1.00 24.23 O ATOM 416 CB CYS A 30 3.730 -5.074 -15.212 1.00 32.34 C ATOM 417 SG CYS A 30 2.119 -5.249 -16.045 1.00 22.02 S ATOM 0 H CYS A 30 2.883 -6.467 -12.976 1.00 44.11 H new ATOM 0 HA CYS A 30 4.549 -7.056 -15.353 1.00 10.13 H new ATOM 0 HB2 CYS A 30 3.648 -4.305 -14.444 1.00 32.34 H new ATOM 0 HB3 CYS A 30 4.466 -4.724 -15.936 1.00 32.34 H new ATOM 422 N ARG A 31 6.618 -6.548 -14.109 1.00 0.22 N ATOM 423 CA ARG A 31 7.851 -6.330 -13.361 1.00 14.42 C ATOM 424 C ARG A 31 8.096 -4.840 -13.141 1.00 30.03 C ATOM 425 O ARG A 31 8.004 -4.040 -14.073 1.00 24.32 O ATOM 426 CB ARG A 31 9.037 -6.949 -14.101 1.00 24.34 C ATOM 427 CG ARG A 31 9.115 -8.462 -13.969 1.00 30.14 C ATOM 428 CD ARG A 31 10.541 -8.963 -14.134 1.00 15.25 C ATOM 429 NE ARG A 31 10.747 -10.253 -13.479 1.00 13.33 N ATOM 430 CZ ARG A 31 10.285 -11.402 -13.957 1.00 50.13 C ATOM 431 NH1 ARG A 31 9.594 -11.423 -15.089 1.00 63.15 N ATOM 432 NH2 ARG A 31 10.514 -12.534 -13.305 1.00 10.33 N ATOM 0 H ARG A 31 6.733 -7.096 -14.961 1.00 0.22 H new ATOM 0 HA ARG A 31 7.747 -6.811 -12.389 1.00 14.42 H new ATOM 0 HB2 ARG A 31 8.972 -6.688 -15.157 1.00 24.34 H new ATOM 0 HB3 ARG A 31 9.960 -6.511 -13.721 1.00 24.34 H new ATOM 0 HG2 ARG A 31 8.733 -8.763 -12.994 1.00 30.14 H new ATOM 0 HG3 ARG A 31 8.476 -8.927 -14.719 1.00 30.14 H new ATOM 0 HD2 ARG A 31 10.773 -9.054 -15.195 1.00 15.25 H new ATOM 0 HD3 ARG A 31 11.233 -8.231 -13.718 1.00 15.25 H new ATOM 0 HE ARG A 31 11.275 -10.272 -12.606 1.00 13.33 H new ATOM 0 HH11 ARG A 31 9.417 -10.555 -15.594 1.00 63.15 H new ATOM 0 HH12 ARG A 31 9.240 -12.307 -15.454 1.00 63.15 H new ATOM 0 HH21 ARG A 31 11.046 -12.523 -12.435 1.00 10.33 H new ATOM 0 HH22 ARG A 31 10.158 -13.416 -13.674 1.00 10.33 H new ATOM 446 N TYR A 32 8.408 -4.474 -11.902 1.00 63.01 N ATOM 447 CA TYR A 32 8.665 -3.081 -11.558 1.00 32.31 C ATOM 448 C TYR A 32 10.161 -2.817 -11.434 1.00 4.42 C ATOM 449 O TYR A 32 10.971 -3.745 -11.451 1.00 44.24 O ATOM 450 CB TYR A 32 7.961 -2.719 -10.250 1.00 20.35 C ATOM 451 CG TYR A 32 7.583 -1.259 -10.148 1.00 5.54 C ATOM 452 CD1 TYR A 32 6.524 -0.742 -10.883 1.00 2.44 C ATOM 453 CD2 TYR A 32 8.287 -0.395 -9.318 1.00 4.34 C ATOM 454 CE1 TYR A 32 6.177 0.592 -10.793 1.00 52.25 C ATOM 455 CE2 TYR A 32 7.947 0.940 -9.220 1.00 50.14 C ATOM 456 CZ TYR A 32 6.891 1.429 -9.961 1.00 53.04 C ATOM 457 OH TYR A 32 6.547 2.759 -9.869 1.00 63.22 O ATOM 0 H TYR A 32 8.489 -5.123 -11.120 1.00 63.01 H new ATOM 0 HA TYR A 32 8.271 -2.457 -12.360 1.00 32.31 H new ATOM 0 HB2 TYR A 32 7.061 -3.326 -10.152 1.00 20.35 H new ATOM 0 HB3 TYR A 32 8.612 -2.976 -9.414 1.00 20.35 H new ATOM 0 HD1 TYR A 32 5.962 -1.394 -11.536 1.00 2.44 H new ATOM 0 HD2 TYR A 32 9.116 -0.775 -8.739 1.00 4.34 H new ATOM 0 HE1 TYR A 32 5.351 0.978 -11.371 1.00 52.25 H new ATOM 0 HE2 TYR A 32 8.504 1.597 -8.568 1.00 50.14 H new ATOM 0 HH TYR A 32 7.148 3.210 -9.239 1.00 63.22 H new ATOM 467 N PHE A 33 10.523 -1.544 -11.308 1.00 61.14 N ATOM 468 CA PHE A 33 11.923 -1.156 -11.181 1.00 33.45 C ATOM 469 C PHE A 33 12.584 -1.878 -10.010 1.00 61.24 C ATOM 470 O PHE A 33 13.648 -2.481 -10.158 1.00 72.33 O ATOM 471 CB PHE A 33 12.039 0.358 -10.992 1.00 21.15 C ATOM 472 CG PHE A 33 13.332 0.929 -11.501 1.00 34.41 C ATOM 473 CD1 PHE A 33 14.439 1.019 -10.673 1.00 23.22 C ATOM 474 CD2 PHE A 33 13.440 1.375 -12.809 1.00 35.15 C ATOM 475 CE1 PHE A 33 15.630 1.542 -11.138 1.00 51.41 C ATOM 476 CE2 PHE A 33 14.628 1.900 -13.280 1.00 21.51 C ATOM 477 CZ PHE A 33 15.725 1.985 -12.444 1.00 32.23 C ATOM 0 H PHE A 33 9.866 -0.764 -11.291 1.00 61.14 H new ATOM 0 HA PHE A 33 12.438 -1.442 -12.098 1.00 33.45 H new ATOM 0 HB2 PHE A 33 11.209 0.845 -11.505 1.00 21.15 H new ATOM 0 HB3 PHE A 33 11.940 0.592 -9.932 1.00 21.15 H new ATOM 0 HD1 PHE A 33 14.370 0.676 -9.651 1.00 23.22 H new ATOM 0 HD2 PHE A 33 12.586 1.311 -13.467 1.00 35.15 H new ATOM 0 HE1 PHE A 33 16.486 1.605 -10.482 1.00 51.41 H new ATOM 0 HE2 PHE A 33 14.699 2.244 -14.301 1.00 21.51 H new ATOM 0 HZ PHE A 33 16.654 2.396 -12.810 1.00 32.23 H new ATOM 487 N LEU A 34 11.947 -1.812 -8.847 1.00 33.33 N ATOM 488 CA LEU A 34 12.471 -2.459 -7.650 1.00 20.23 C ATOM 489 C LEU A 34 11.664 -3.708 -7.306 1.00 42.52 C ATOM 490 O LEU A 34 12.227 -4.762 -7.013 1.00 2.44 O ATOM 491 CB LEU A 34 12.452 -1.486 -6.470 1.00 13.40 C ATOM 492 CG LEU A 34 13.486 -0.361 -6.511 1.00 54.42 C ATOM 493 CD1 LEU A 34 12.907 0.918 -5.924 1.00 61.40 C ATOM 494 CD2 LEU A 34 14.748 -0.768 -5.764 1.00 72.33 C ATOM 0 H LEU A 34 11.066 -1.317 -8.707 1.00 33.33 H new ATOM 0 HA LEU A 34 13.500 -2.758 -7.851 1.00 20.23 H new ATOM 0 HB2 LEU A 34 11.460 -1.038 -6.410 1.00 13.40 H new ATOM 0 HB3 LEU A 34 12.601 -2.056 -5.553 1.00 13.40 H new ATOM 0 HG LEU A 34 13.748 -0.173 -7.552 1.00 54.42 H new ATOM 0 HD11 LEU A 34 13.657 1.708 -5.962 1.00 61.40 H new ATOM 0 HD12 LEU A 34 12.033 1.220 -6.501 1.00 61.40 H new ATOM 0 HD13 LEU A 34 12.615 0.744 -4.888 1.00 61.40 H new ATOM 0 HD21 LEU A 34 15.473 0.045 -5.804 1.00 72.33 H new ATOM 0 HD22 LEU A 34 14.502 -0.984 -4.724 1.00 72.33 H new ATOM 0 HD23 LEU A 34 15.175 -1.657 -6.228 1.00 72.33 H new ATOM 506 N GLY A 35 10.341 -3.581 -7.349 1.00 1.03 N ATOM 507 CA GLY A 35 9.478 -4.707 -7.042 1.00 62.45 C ATOM 508 C GLY A 35 8.659 -5.152 -8.238 1.00 50.11 C ATOM 509 O GLY A 35 9.190 -5.323 -9.337 1.00 5.23 O ATOM 0 H GLY A 35 9.852 -2.719 -7.591 1.00 1.03 H new ATOM 0 HA2 GLY A 35 10.085 -5.541 -6.691 1.00 62.45 H new ATOM 0 HA3 GLY A 35 8.807 -4.435 -6.227 1.00 62.45 H new ATOM 513 N THR A 36 7.360 -5.341 -8.026 1.00 41.12 N ATOM 514 CA THR A 36 6.467 -5.771 -9.094 1.00 31.31 C ATOM 515 C THR A 36 5.098 -5.114 -8.964 1.00 41.51 C ATOM 516 O THR A 36 4.723 -4.642 -7.889 1.00 24.51 O ATOM 517 CB THR A 36 6.290 -7.301 -9.097 1.00 24.51 C ATOM 518 OG1 THR A 36 7.510 -7.937 -8.697 1.00 10.33 O ATOM 519 CG2 THR A 36 5.882 -7.797 -10.476 1.00 43.33 C ATOM 0 H THR A 36 6.904 -5.203 -7.124 1.00 41.12 H new ATOM 0 HA THR A 36 6.927 -5.464 -10.033 1.00 31.31 H new ATOM 0 HB THR A 36 5.500 -7.554 -8.390 1.00 24.51 H new ATOM 0 HG1 THR A 36 7.825 -8.523 -9.417 1.00 10.33 H new ATOM 0 HG21 THR A 36 5.763 -8.880 -10.453 1.00 43.33 H new ATOM 0 HG22 THR A 36 4.938 -7.335 -10.764 1.00 43.33 H new ATOM 0 HG23 THR A 36 6.652 -7.532 -11.201 1.00 43.33 H new ATOM 527 N CYS A 37 4.353 -5.084 -10.064 1.00 44.24 N ATOM 528 CA CYS A 37 3.025 -4.484 -10.074 1.00 32.15 C ATOM 529 C CYS A 37 1.957 -5.532 -10.373 1.00 50.44 C ATOM 530 O CYS A 37 1.886 -6.063 -11.482 1.00 32.23 O ATOM 531 CB CYS A 37 2.958 -3.361 -11.110 1.00 51.41 C ATOM 532 SG CYS A 37 1.384 -2.442 -11.110 1.00 30.23 S ATOM 0 H CYS A 37 4.648 -5.469 -10.961 1.00 44.24 H new ATOM 0 HA CYS A 37 2.834 -4.068 -9.085 1.00 32.15 H new ATOM 0 HB2 CYS A 37 3.774 -2.662 -10.926 1.00 51.41 H new ATOM 0 HB3 CYS A 37 3.119 -3.785 -12.101 1.00 51.41 H new ATOM 537 N CYS A 38 1.127 -5.824 -9.377 1.00 70.23 N ATOM 538 CA CYS A 38 0.062 -6.807 -9.532 1.00 60.52 C ATOM 539 C CYS A 38 -1.259 -6.129 -9.886 1.00 24.35 C ATOM 540 O CYS A 38 -1.680 -5.182 -9.221 1.00 3.21 O ATOM 541 CB CYS A 38 -0.098 -7.623 -8.248 1.00 55.12 C ATOM 542 SG CYS A 38 1.383 -8.575 -7.782 1.00 4.25 S ATOM 0 H CYS A 38 1.172 -5.393 -8.453 1.00 70.23 H new ATOM 0 HA CYS A 38 0.336 -7.476 -10.348 1.00 60.52 H new ATOM 0 HB2 CYS A 38 -0.355 -6.948 -7.431 1.00 55.12 H new ATOM 0 HB3 CYS A 38 -0.935 -8.310 -8.369 1.00 55.12 H new ATOM 547 N THR A 39 -1.908 -6.620 -10.936 1.00 62.40 N ATOM 548 CA THR A 39 -3.179 -6.062 -11.378 1.00 72.31 C ATOM 549 C THR A 39 -4.259 -7.136 -11.441 1.00 31.50 C ATOM 550 O THR A 39 -3.976 -8.331 -11.529 1.00 61.33 O ATOM 551 CB THR A 39 -3.051 -5.398 -12.762 1.00 5.00 C ATOM 552 OG1 THR A 39 -2.094 -6.106 -13.558 1.00 24.12 O ATOM 553 CG2 THR A 39 -2.627 -3.943 -12.627 1.00 31.42 C ATOM 0 H THR A 39 -1.574 -7.404 -11.497 1.00 62.40 H new ATOM 0 HA THR A 39 -3.463 -5.306 -10.646 1.00 72.31 H new ATOM 0 HB THR A 39 -4.026 -5.433 -13.249 1.00 5.00 H new ATOM 0 HG1 THR A 39 -1.987 -7.015 -13.209 1.00 24.12 H new ATOM 0 HG21 THR A 39 -2.543 -3.495 -13.617 1.00 31.42 H new ATOM 0 HG22 THR A 39 -3.371 -3.400 -12.045 1.00 31.42 H new ATOM 0 HG23 THR A 39 -1.662 -3.890 -12.122 1.00 31.42 H new ATOM 561 N PRO A 40 -5.529 -6.704 -11.397 1.00 4.31 N ATOM 562 CA PRO A 40 -5.877 -5.284 -11.293 1.00 11.11 C ATOM 563 C PRO A 40 -5.527 -4.700 -9.929 1.00 10.34 C ATOM 564 O PRO A 40 -5.087 -5.416 -9.031 1.00 25.15 O ATOM 565 CB PRO A 40 -7.393 -5.275 -11.505 1.00 50.23 C ATOM 566 CG PRO A 40 -7.843 -6.633 -11.089 1.00 3.34 C ATOM 567 CD PRO A 40 -6.720 -7.568 -11.445 1.00 63.01 C ATOM 0 HA PRO A 40 -5.328 -4.676 -12.012 1.00 11.11 H new ATOM 0 HB2 PRO A 40 -7.871 -4.499 -10.907 1.00 50.23 H new ATOM 0 HB3 PRO A 40 -7.646 -5.076 -12.546 1.00 50.23 H new ATOM 0 HG2 PRO A 40 -8.053 -6.664 -10.020 1.00 3.34 H new ATOM 0 HG3 PRO A 40 -8.762 -6.914 -11.603 1.00 3.34 H new ATOM 0 HD2 PRO A 40 -6.646 -8.394 -10.738 1.00 63.01 H new ATOM 0 HD3 PRO A 40 -6.859 -8.006 -12.433 1.00 63.01 H new ATOM 575 N ALA A 41 -5.727 -3.395 -9.779 1.00 54.24 N ATOM 576 CA ALA A 41 -5.435 -2.715 -8.523 1.00 55.22 C ATOM 577 C ALA A 41 -6.526 -2.976 -7.491 1.00 55.52 C ATOM 578 O ALA A 41 -7.634 -2.449 -7.598 1.00 40.22 O ATOM 579 CB ALA A 41 -5.274 -1.220 -8.757 1.00 41.12 C ATOM 0 H ALA A 41 -6.091 -2.787 -10.513 1.00 54.24 H new ATOM 0 HA ALA A 41 -4.499 -3.113 -8.132 1.00 55.22 H new ATOM 0 HB1 ALA A 41 -5.056 -0.725 -7.811 1.00 41.12 H new ATOM 0 HB2 ALA A 41 -4.454 -1.047 -9.454 1.00 41.12 H new ATOM 0 HB3 ALA A 41 -6.196 -0.816 -9.174 1.00 41.12 H new ATOM 585 N ASP A 42 -6.207 -3.793 -6.493 1.00 1.10 N ATOM 586 CA ASP A 42 -7.161 -4.123 -5.441 1.00 22.42 C ATOM 587 C ASP A 42 -7.759 -2.858 -4.833 1.00 33.23 C ATOM 588 O ASP A 42 -8.900 -2.861 -4.368 1.00 14.20 O ATOM 589 CB ASP A 42 -6.483 -4.956 -4.353 1.00 33.35 C ATOM 590 CG ASP A 42 -5.743 -4.100 -3.343 1.00 74.24 C ATOM 591 OD1 ASP A 42 -5.180 -3.061 -3.748 1.00 34.13 O ATOM 592 OD2 ASP A 42 -5.728 -4.469 -2.151 1.00 14.41 O ATOM 0 H ASP A 42 -5.295 -4.239 -6.391 1.00 1.10 H new ATOM 0 HA ASP A 42 -7.968 -4.706 -5.885 1.00 22.42 H new ATOM 0 HB2 ASP A 42 -7.234 -5.554 -3.837 1.00 33.35 H new ATOM 0 HB3 ASP A 42 -5.784 -5.653 -4.816 1.00 33.35 H new TER 597 ASP A 42