USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 280 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 136:sc= 0.0453 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc=-0.00435 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot -131:sc= 1.26 USER MOD Single : A 16 TYR OH : rot 180:sc= -0.213 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 31:sc= 1.03 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 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= -0.0842 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.194 0.515 0.074 1.00 23.24 N ATOM 2 CA GLY A 1 2.177 0.230 -1.348 1.00 40.23 C ATOM 3 C GLY A 1 1.971 1.477 -2.186 1.00 1.14 C ATOM 4 O GLY A 1 1.396 2.461 -1.719 1.00 13.34 O ATOM 0 H1 GLY A 1 1.624 -0.195 0.577 1.00 23.24 H new ATOM 0 H2 GLY A 1 3.173 0.483 0.423 1.00 23.24 H new ATOM 0 H3 GLY A 1 1.797 1.461 0.243 1.00 23.24 H new ATOM 0 HA2 GLY A 1 3.117 -0.244 -1.632 1.00 40.23 H new ATOM 0 HA3 GLY A 1 1.382 -0.484 -1.563 1.00 40.23 H new ATOM 8 N THR A 2 2.443 1.439 -3.429 1.00 32.13 N ATOM 9 CA THR A 2 2.311 2.575 -4.332 1.00 30.20 C ATOM 10 C THR A 2 1.427 2.228 -5.524 1.00 72.04 C ATOM 11 O THR A 2 1.155 1.057 -5.789 1.00 24.51 O ATOM 12 CB THR A 2 3.684 3.047 -4.845 1.00 34.01 C ATOM 13 OG1 THR A 2 4.681 2.840 -3.839 1.00 30.41 O ATOM 14 CG2 THR A 2 3.642 4.518 -5.229 1.00 13.54 C ATOM 0 H THR A 2 2.920 0.633 -3.833 1.00 32.13 H new ATOM 0 HA THR A 2 1.848 3.381 -3.762 1.00 30.20 H new ATOM 0 HB THR A 2 3.936 2.464 -5.731 1.00 34.01 H new ATOM 0 HG1 THR A 2 5.551 3.141 -4.174 1.00 30.41 H new ATOM 0 HG21 THR A 2 4.623 4.828 -5.588 1.00 13.54 H new ATOM 0 HG22 THR A 2 2.903 4.668 -6.016 1.00 13.54 H new ATOM 0 HG23 THR A 2 3.369 5.114 -4.358 1.00 13.54 H new ATOM 22 N ALA A 3 0.981 3.254 -6.242 1.00 61.14 N ATOM 23 CA ALA A 3 0.130 3.057 -7.409 1.00 11.10 C ATOM 24 C ALA A 3 0.963 2.908 -8.678 1.00 54.10 C ATOM 25 O ALA A 3 1.773 3.775 -9.006 1.00 41.22 O ATOM 26 CB ALA A 3 -0.848 4.213 -7.550 1.00 42.40 C ATOM 0 H ALA A 3 1.195 4.230 -6.036 1.00 61.14 H new ATOM 0 HA ALA A 3 -0.433 2.135 -7.265 1.00 11.10 H new ATOM 0 HB1 ALA A 3 -1.477 4.053 -8.426 1.00 42.40 H new ATOM 0 HB2 ALA A 3 -1.474 4.271 -6.659 1.00 42.40 H new ATOM 0 HB3 ALA A 3 -0.295 5.145 -7.666 1.00 42.40 H new ATOM 32 N CYS A 4 0.759 1.802 -9.387 1.00 0.23 N ATOM 33 CA CYS A 4 1.492 1.538 -10.620 1.00 12.24 C ATOM 34 C CYS A 4 0.534 1.323 -11.787 1.00 54.31 C ATOM 35 O CYS A 4 -0.677 1.208 -11.597 1.00 33.14 O ATOM 36 CB CYS A 4 2.391 0.312 -10.450 1.00 75.24 C ATOM 37 SG CYS A 4 1.552 -1.128 -9.713 1.00 5.25 S ATOM 0 H CYS A 4 0.092 1.075 -9.129 1.00 0.23 H new ATOM 0 HA CYS A 4 2.112 2.407 -10.838 1.00 12.24 H new ATOM 0 HB2 CYS A 4 2.789 0.028 -11.424 1.00 75.24 H new ATOM 0 HB3 CYS A 4 3.242 0.582 -9.825 1.00 75.24 H new ATOM 42 N SER A 5 1.084 1.271 -12.996 1.00 43.22 N ATOM 43 CA SER A 5 0.278 1.074 -14.195 1.00 1.43 C ATOM 44 C SER A 5 0.913 0.033 -15.111 1.00 24.33 C ATOM 45 O SER A 5 2.136 -0.038 -15.237 1.00 4.20 O ATOM 46 CB SER A 5 0.112 2.396 -14.946 1.00 42.52 C ATOM 47 OG SER A 5 0.602 3.484 -14.181 1.00 32.44 O ATOM 0 H SER A 5 2.085 1.363 -13.171 1.00 43.22 H new ATOM 0 HA SER A 5 -0.703 0.713 -13.888 1.00 1.43 H new ATOM 0 HB2 SER A 5 0.644 2.347 -15.896 1.00 42.52 H new ATOM 0 HB3 SER A 5 -0.941 2.556 -15.178 1.00 42.52 H new ATOM 0 HG SER A 5 0.486 4.317 -14.685 1.00 32.44 H new ATOM 53 N CYS A 6 0.074 -0.776 -15.749 1.00 33.54 N ATOM 54 CA CYS A 6 0.550 -1.815 -16.652 1.00 70.35 C ATOM 55 C CYS A 6 0.250 -1.453 -18.105 1.00 24.12 C ATOM 56 O CYS A 6 0.129 -2.327 -18.962 1.00 34.12 O ATOM 57 CB CYS A 6 -0.098 -3.158 -16.307 1.00 32.22 C ATOM 58 SG CYS A 6 0.745 -4.068 -14.973 1.00 34.20 S ATOM 0 H CYS A 6 -0.941 -0.731 -15.657 1.00 33.54 H new ATOM 0 HA CYS A 6 1.630 -1.898 -16.531 1.00 70.35 H new ATOM 0 HB2 CYS A 6 -1.134 -2.985 -16.016 1.00 32.22 H new ATOM 0 HB3 CYS A 6 -0.117 -3.781 -17.201 1.00 32.22 H new ATOM 63 N GLY A 7 0.134 -0.155 -18.372 1.00 74.53 N ATOM 64 CA GLY A 7 -0.150 0.301 -19.721 1.00 20.23 C ATOM 65 C GLY A 7 -1.391 1.168 -19.790 1.00 55.14 C ATOM 66 O GLY A 7 -1.301 2.377 -20.000 1.00 32.12 O ATOM 0 H GLY A 7 0.231 0.588 -17.680 1.00 74.53 H new ATOM 0 HA2 GLY A 7 0.704 0.863 -20.099 1.00 20.23 H new ATOM 0 HA3 GLY A 7 -0.277 -0.562 -20.374 1.00 20.23 H new ATOM 70 N ASN A 8 -2.554 0.549 -19.614 1.00 71.34 N ATOM 71 CA ASN A 8 -3.819 1.273 -19.661 1.00 35.01 C ATOM 72 C ASN A 8 -4.690 0.923 -18.458 1.00 60.12 C ATOM 73 O ASN A 8 -5.915 1.037 -18.510 1.00 50.20 O ATOM 74 CB ASN A 8 -4.568 0.951 -20.956 1.00 43.13 C ATOM 75 CG ASN A 8 -3.774 1.332 -22.192 1.00 12.11 C ATOM 76 OD1 ASN A 8 -3.882 2.452 -22.691 1.00 41.52 O ATOM 77 ND2 ASN A 8 -2.973 0.399 -22.690 1.00 62.11 N ATOM 0 H ASN A 8 -2.647 -0.451 -19.438 1.00 71.34 H new ATOM 0 HA ASN A 8 -3.599 2.340 -19.632 1.00 35.01 H new ATOM 0 HB2 ASN A 8 -4.794 -0.115 -20.987 1.00 43.13 H new ATOM 0 HB3 ASN A 8 -5.521 1.479 -20.962 1.00 43.13 H new ATOM 0 HD21 ASN A 8 -2.414 0.597 -23.520 1.00 62.11 H new ATOM 0 HD22 ASN A 8 -2.916 -0.516 -22.243 1.00 62.11 H new ATOM 84 N SER A 9 -4.049 0.496 -17.374 1.00 14.51 N ATOM 85 CA SER A 9 -4.765 0.126 -16.158 1.00 41.53 C ATOM 86 C SER A 9 -3.909 0.388 -14.924 1.00 3.42 C ATOM 87 O SER A 9 -2.685 0.495 -15.012 1.00 62.13 O ATOM 88 CB SER A 9 -5.171 -1.347 -16.208 1.00 52.25 C ATOM 89 OG SER A 9 -6.074 -1.663 -15.163 1.00 23.11 O ATOM 0 H SER A 9 -3.036 0.398 -17.313 1.00 14.51 H new ATOM 0 HA SER A 9 -5.663 0.740 -16.093 1.00 41.53 H new ATOM 0 HB2 SER A 9 -5.632 -1.568 -17.171 1.00 52.25 H new ATOM 0 HB3 SER A 9 -4.284 -1.975 -16.128 1.00 52.25 H new ATOM 0 HG SER A 9 -6.320 -2.610 -15.218 1.00 23.11 H new ATOM 95 N LYS A 10 -4.560 0.490 -13.770 1.00 15.32 N ATOM 96 CA LYS A 10 -3.861 0.738 -12.515 1.00 53.12 C ATOM 97 C LYS A 10 -3.680 -0.556 -11.728 1.00 14.12 C ATOM 98 O LYS A 10 -4.486 -1.479 -11.841 1.00 21.45 O ATOM 99 CB LYS A 10 -4.631 1.758 -11.671 1.00 64.32 C ATOM 100 CG LYS A 10 -4.949 3.044 -12.413 1.00 35.34 C ATOM 101 CD LYS A 10 -5.798 3.979 -11.567 1.00 43.24 C ATOM 102 CE LYS A 10 -4.983 4.618 -10.453 1.00 62.14 C ATOM 103 NZ LYS A 10 -5.793 5.578 -9.654 1.00 50.43 N ATOM 0 H LYS A 10 -5.572 0.405 -13.678 1.00 15.32 H new ATOM 0 HA LYS A 10 -2.876 1.140 -12.750 1.00 53.12 H new ATOM 0 HB2 LYS A 10 -5.562 1.306 -11.329 1.00 64.32 H new ATOM 0 HB3 LYS A 10 -4.047 1.996 -10.782 1.00 64.32 H new ATOM 0 HG2 LYS A 10 -4.021 3.544 -12.691 1.00 35.34 H new ATOM 0 HG3 LYS A 10 -5.475 2.811 -13.339 1.00 35.34 H new ATOM 0 HD2 LYS A 10 -6.224 4.757 -12.200 1.00 43.24 H new ATOM 0 HD3 LYS A 10 -6.633 3.425 -11.137 1.00 43.24 H new ATOM 0 HE2 LYS A 10 -4.591 3.840 -9.798 1.00 62.14 H new ATOM 0 HE3 LYS A 10 -4.125 5.136 -10.882 1.00 62.14 H new ATOM 0 HZ1 LYS A 10 -5.202 5.992 -8.905 1.00 50.43 H new ATOM 0 HZ2 LYS A 10 -6.146 6.334 -10.274 1.00 50.43 H new ATOM 0 HZ3 LYS A 10 -6.598 5.079 -9.224 1.00 50.43 H new ATOM 117 N GLY A 11 -2.619 -0.615 -10.930 1.00 71.40 N ATOM 118 CA GLY A 11 -2.353 -1.800 -10.136 1.00 33.33 C ATOM 119 C GLY A 11 -1.677 -1.475 -8.818 1.00 71.53 C ATOM 120 O GLY A 11 -1.508 -0.306 -8.472 1.00 4.03 O ATOM 0 H GLY A 11 -1.939 0.137 -10.819 1.00 71.40 H new ATOM 0 HA2 GLY A 11 -3.290 -2.321 -9.941 1.00 33.33 H new ATOM 0 HA3 GLY A 11 -1.722 -2.482 -10.706 1.00 33.33 H new ATOM 124 N ILE A 12 -1.291 -2.512 -8.082 1.00 73.42 N ATOM 125 CA ILE A 12 -0.630 -2.331 -6.796 1.00 11.44 C ATOM 126 C ILE A 12 0.853 -2.672 -6.887 1.00 1.14 C ATOM 127 O ILE A 12 1.224 -3.763 -7.319 1.00 75.24 O ATOM 128 CB ILE A 12 -1.279 -3.199 -5.701 1.00 53.34 C ATOM 129 CG1 ILE A 12 -2.759 -2.843 -5.548 1.00 75.34 C ATOM 130 CG2 ILE A 12 -0.547 -3.022 -4.380 1.00 11.22 C ATOM 131 CD1 ILE A 12 -2.996 -1.411 -5.123 1.00 11.10 C ATOM 0 H ILE A 12 -1.425 -3.486 -8.354 1.00 73.42 H new ATOM 0 HA ILE A 12 -0.743 -1.280 -6.529 1.00 11.44 H new ATOM 0 HB ILE A 12 -1.205 -4.245 -5.997 1.00 53.34 H new ATOM 0 HG12 ILE A 12 -3.267 -3.021 -6.496 1.00 75.34 H new ATOM 0 HG13 ILE A 12 -3.211 -3.511 -4.814 1.00 75.34 H new ATOM 0 HG21 ILE A 12 -1.018 -3.642 -3.617 1.00 11.22 H new ATOM 0 HG22 ILE A 12 0.495 -3.321 -4.498 1.00 11.22 H new ATOM 0 HG23 ILE A 12 -0.592 -1.976 -4.076 1.00 11.22 H new ATOM 0 HD11 ILE A 12 -4.067 -1.230 -5.035 1.00 11.10 H new ATOM 0 HD12 ILE A 12 -2.517 -1.233 -4.160 1.00 11.10 H new ATOM 0 HD13 ILE A 12 -2.574 -0.736 -5.868 1.00 11.10 H new ATOM 143 N TYR A 13 1.697 -1.734 -6.473 1.00 13.01 N ATOM 144 CA TYR A 13 3.141 -1.934 -6.508 1.00 72.20 C ATOM 145 C TYR A 13 3.626 -2.622 -5.235 1.00 45.54 C ATOM 146 O TYR A 13 3.542 -2.059 -4.143 1.00 65.30 O ATOM 147 CB TYR A 13 3.859 -0.595 -6.684 1.00 20.12 C ATOM 148 CG TYR A 13 5.348 -0.670 -6.433 1.00 41.01 C ATOM 149 CD1 TYR A 13 6.096 -1.750 -6.885 1.00 74.11 C ATOM 150 CD2 TYR A 13 6.008 0.341 -5.744 1.00 52.14 C ATOM 151 CE1 TYR A 13 7.457 -1.822 -6.657 1.00 73.13 C ATOM 152 CE2 TYR A 13 7.368 0.278 -5.514 1.00 11.13 C ATOM 153 CZ TYR A 13 8.088 -0.805 -5.972 1.00 23.03 C ATOM 154 OH TYR A 13 9.443 -0.873 -5.744 1.00 24.00 O ATOM 0 H TYR A 13 1.406 -0.827 -6.109 1.00 13.01 H new ATOM 0 HA TYR A 13 3.373 -2.576 -7.358 1.00 72.20 H new ATOM 0 HB2 TYR A 13 3.687 -0.230 -7.697 1.00 20.12 H new ATOM 0 HB3 TYR A 13 3.421 0.135 -6.004 1.00 20.12 H new ATOM 0 HD1 TYR A 13 5.605 -2.547 -7.424 1.00 74.11 H new ATOM 0 HD2 TYR A 13 5.447 1.190 -5.382 1.00 52.14 H new ATOM 0 HE1 TYR A 13 8.023 -2.670 -7.013 1.00 73.13 H new ATOM 0 HE2 TYR A 13 7.865 1.073 -4.978 1.00 11.13 H new ATOM 0 HH TYR A 13 9.625 -0.691 -4.799 1.00 24.00 H new ATOM 164 N TRP A 14 4.133 -3.839 -5.385 1.00 61.41 N ATOM 165 CA TRP A 14 4.634 -4.605 -4.249 1.00 52.14 C ATOM 166 C TRP A 14 6.158 -4.586 -4.209 1.00 32.02 C ATOM 167 O TRP A 14 6.819 -5.008 -5.159 1.00 12.25 O ATOM 168 CB TRP A 14 4.131 -6.047 -4.318 1.00 35.24 C ATOM 169 CG TRP A 14 2.636 -6.155 -4.327 1.00 74.01 C ATOM 170 CD1 TRP A 14 1.812 -6.044 -5.411 1.00 3.30 C ATOM 171 CD2 TRP A 14 1.786 -6.394 -3.200 1.00 20.24 C ATOM 172 NE1 TRP A 14 0.502 -6.198 -5.025 1.00 44.14 N ATOM 173 CE2 TRP A 14 0.460 -6.415 -3.674 1.00 71.42 C ATOM 174 CE3 TRP A 14 2.017 -6.593 -1.835 1.00 75.54 C ATOM 175 CZ2 TRP A 14 -0.629 -6.627 -2.832 1.00 23.04 C ATOM 176 CZ3 TRP A 14 0.936 -6.803 -1.001 1.00 32.11 C ATOM 177 CH2 TRP A 14 -0.373 -6.819 -1.500 1.00 73.45 C ATOM 0 H TRP A 14 4.209 -4.318 -6.282 1.00 61.41 H new ATOM 0 HA TRP A 14 4.260 -4.141 -3.337 1.00 52.14 H new ATOM 0 HB2 TRP A 14 4.528 -6.520 -5.216 1.00 35.24 H new ATOM 0 HB3 TRP A 14 4.523 -6.602 -3.466 1.00 35.24 H new ATOM 0 HD1 TRP A 14 2.142 -5.862 -6.423 1.00 3.30 H new ATOM 0 HE1 TRP A 14 -0.307 -6.157 -5.644 1.00 44.14 H new ATOM 0 HE3 TRP A 14 3.022 -6.583 -1.440 1.00 75.54 H new ATOM 0 HZ2 TRP A 14 -1.639 -6.640 -3.215 1.00 23.04 H new ATOM 0 HZ3 TRP A 14 1.103 -6.958 0.055 1.00 32.11 H new ATOM 0 HH2 TRP A 14 -1.196 -6.986 -0.821 1.00 73.45 H new ATOM 188 N PHE A 15 6.710 -4.095 -3.104 1.00 32.55 N ATOM 189 CA PHE A 15 8.157 -4.022 -2.941 1.00 31.50 C ATOM 190 C PHE A 15 8.765 -5.418 -2.838 1.00 34.14 C ATOM 191 O PHE A 15 8.499 -6.154 -1.887 1.00 23.14 O ATOM 192 CB PHE A 15 8.511 -3.207 -1.695 1.00 52.10 C ATOM 193 CG PHE A 15 8.467 -1.722 -1.919 1.00 31.23 C ATOM 194 CD1 PHE A 15 9.448 -1.092 -2.668 1.00 24.53 C ATOM 195 CD2 PHE A 15 7.446 -0.956 -1.380 1.00 74.13 C ATOM 196 CE1 PHE A 15 9.412 0.274 -2.874 1.00 54.23 C ATOM 197 CE2 PHE A 15 7.403 0.410 -1.584 1.00 31.31 C ATOM 198 CZ PHE A 15 8.386 1.025 -2.333 1.00 3.31 C ATOM 0 H PHE A 15 6.177 -3.742 -2.309 1.00 32.55 H new ATOM 0 HA PHE A 15 8.571 -3.528 -3.820 1.00 31.50 H new ATOM 0 HB2 PHE A 15 7.820 -3.466 -0.892 1.00 52.10 H new ATOM 0 HB3 PHE A 15 9.510 -3.487 -1.359 1.00 52.10 H new ATOM 0 HD1 PHE A 15 10.250 -1.675 -3.096 1.00 24.53 H new ATOM 0 HD2 PHE A 15 6.674 -1.432 -0.793 1.00 74.13 H new ATOM 0 HE1 PHE A 15 10.184 0.754 -3.457 1.00 54.23 H new ATOM 0 HE2 PHE A 15 6.602 0.996 -1.158 1.00 31.31 H new ATOM 0 HZ PHE A 15 8.353 2.092 -2.496 1.00 3.31 H new ATOM 208 N TYR A 16 9.580 -5.776 -3.823 1.00 55.24 N ATOM 209 CA TYR A 16 10.223 -7.084 -3.846 1.00 62.40 C ATOM 210 C TYR A 16 9.198 -8.199 -3.659 1.00 51.25 C ATOM 211 O TYR A 16 9.204 -8.900 -2.648 1.00 15.43 O ATOM 212 CB TYR A 16 11.291 -7.171 -2.754 1.00 54.42 C ATOM 213 CG TYR A 16 12.433 -6.198 -2.946 1.00 20.23 C ATOM 214 CD1 TYR A 16 12.295 -4.859 -2.600 1.00 44.12 C ATOM 215 CD2 TYR A 16 13.647 -6.617 -3.474 1.00 21.25 C ATOM 216 CE1 TYR A 16 13.336 -3.967 -2.774 1.00 51.45 C ATOM 217 CE2 TYR A 16 14.694 -5.733 -3.649 1.00 14.12 C ATOM 218 CZ TYR A 16 14.533 -4.409 -3.298 1.00 50.53 C ATOM 219 OH TYR A 16 15.572 -3.523 -3.474 1.00 24.24 O ATOM 0 H TYR A 16 9.811 -5.178 -4.617 1.00 55.24 H new ATOM 0 HA TYR A 16 10.697 -7.209 -4.820 1.00 62.40 H new ATOM 0 HB2 TYR A 16 10.825 -6.985 -1.786 1.00 54.42 H new ATOM 0 HB3 TYR A 16 11.689 -8.185 -2.727 1.00 54.42 H new ATOM 0 HD1 TYR A 16 11.359 -4.510 -2.189 1.00 44.12 H new ATOM 0 HD2 TYR A 16 13.775 -7.653 -3.753 1.00 21.25 H new ATOM 0 HE1 TYR A 16 13.213 -2.929 -2.501 1.00 51.45 H new ATOM 0 HE2 TYR A 16 15.633 -6.076 -4.058 1.00 14.12 H new ATOM 0 HH TYR A 16 16.344 -3.995 -3.852 1.00 24.24 H new ATOM 229 N ARG A 17 8.320 -8.356 -4.644 1.00 73.41 N ATOM 230 CA ARG A 17 7.287 -9.385 -4.590 1.00 2.14 C ATOM 231 C ARG A 17 6.934 -9.875 -5.991 1.00 1.30 C ATOM 232 O ARG A 17 5.908 -9.508 -6.563 1.00 52.11 O ATOM 233 CB ARG A 17 6.035 -8.845 -3.896 1.00 1.31 C ATOM 234 CG ARG A 17 5.935 -9.234 -2.430 1.00 73.14 C ATOM 235 CD ARG A 17 4.526 -9.031 -1.895 1.00 72.23 C ATOM 236 NE ARG A 17 4.244 -9.899 -0.755 1.00 74.12 N ATOM 237 CZ ARG A 17 3.016 -10.217 -0.359 1.00 72.35 C ATOM 238 NH1 ARG A 17 1.962 -9.742 -1.010 1.00 4.42 N ATOM 239 NH2 ARG A 17 2.840 -11.013 0.687 1.00 35.25 N ATOM 0 H ARG A 17 8.303 -7.785 -5.489 1.00 73.41 H new ATOM 0 HA ARG A 17 7.677 -10.226 -4.017 1.00 2.14 H new ATOM 0 HB2 ARG A 17 6.026 -7.758 -3.976 1.00 1.31 H new ATOM 0 HB3 ARG A 17 5.153 -9.211 -4.421 1.00 1.31 H new ATOM 0 HG2 ARG A 17 6.225 -10.278 -2.309 1.00 73.14 H new ATOM 0 HG3 ARG A 17 6.637 -8.639 -1.846 1.00 73.14 H new ATOM 0 HD2 ARG A 17 4.397 -7.990 -1.599 1.00 72.23 H new ATOM 0 HD3 ARG A 17 3.805 -9.228 -2.688 1.00 72.23 H new ATOM 0 HE ARG A 17 5.033 -10.282 -0.234 1.00 74.12 H new ATOM 0 HH11 ARG A 17 2.093 -9.131 -1.816 1.00 4.42 H new ATOM 0 HH12 ARG A 17 1.020 -9.988 -0.704 1.00 4.42 H new ATOM 0 HH21 ARG A 17 3.648 -11.382 1.189 1.00 35.25 H new ATOM 0 HH22 ARG A 17 1.897 -11.256 0.990 1.00 35.25 H new ATOM 253 N PRO A 18 7.803 -10.725 -6.557 1.00 44.22 N ATOM 254 CA PRO A 18 7.604 -11.283 -7.899 1.00 24.55 C ATOM 255 C PRO A 18 6.451 -12.279 -7.946 1.00 71.21 C ATOM 256 O PRO A 18 6.041 -12.718 -9.020 1.00 52.44 O ATOM 257 CB PRO A 18 8.932 -11.989 -8.188 1.00 74.11 C ATOM 258 CG PRO A 18 9.488 -12.316 -6.846 1.00 22.32 C ATOM 259 CD PRO A 18 9.047 -11.205 -5.933 1.00 32.50 C ATOM 0 HA PRO A 18 7.346 -10.514 -8.627 1.00 24.55 H new ATOM 0 HB2 PRO A 18 8.780 -12.889 -8.783 1.00 74.11 H new ATOM 0 HB3 PRO A 18 9.608 -11.345 -8.750 1.00 74.11 H new ATOM 0 HG2 PRO A 18 9.119 -13.280 -6.495 1.00 22.32 H new ATOM 0 HG3 PRO A 18 10.575 -12.385 -6.880 1.00 22.32 H new ATOM 0 HD2 PRO A 18 8.875 -11.563 -4.918 1.00 32.50 H new ATOM 0 HD3 PRO A 18 9.796 -10.415 -5.870 1.00 32.50 H new ATOM 267 N SER A 19 5.929 -12.631 -6.775 1.00 24.15 N ATOM 268 CA SER A 19 4.824 -13.578 -6.683 1.00 51.41 C ATOM 269 C SER A 19 3.627 -12.948 -5.977 1.00 32.45 C ATOM 270 O SER A 19 3.608 -12.826 -4.752 1.00 0.03 O ATOM 271 CB SER A 19 5.265 -14.838 -5.939 1.00 32.52 C ATOM 272 OG SER A 19 6.613 -15.162 -6.236 1.00 31.12 O ATOM 0 H SER A 19 6.254 -12.274 -5.876 1.00 24.15 H new ATOM 0 HA SER A 19 4.525 -13.850 -7.695 1.00 51.41 H new ATOM 0 HB2 SER A 19 5.152 -14.688 -4.865 1.00 32.52 H new ATOM 0 HB3 SER A 19 4.619 -15.671 -6.214 1.00 32.52 H new ATOM 0 HG SER A 19 6.871 -15.971 -5.746 1.00 31.12 H new ATOM 278 N CYS A 20 2.629 -12.550 -6.759 1.00 3.23 N ATOM 279 CA CYS A 20 1.427 -11.933 -6.210 1.00 42.21 C ATOM 280 C CYS A 20 0.748 -12.861 -5.207 1.00 31.01 C ATOM 281 O CYS A 20 0.883 -14.083 -5.264 1.00 75.05 O ATOM 282 CB CYS A 20 0.453 -11.579 -7.334 1.00 53.42 C ATOM 283 SG CYS A 20 1.138 -10.441 -8.582 1.00 13.33 S ATOM 0 H CYS A 20 2.629 -12.644 -7.775 1.00 3.23 H new ATOM 0 HA CYS A 20 1.721 -11.020 -5.692 1.00 42.21 H new ATOM 0 HB2 CYS A 20 0.138 -12.497 -7.830 1.00 53.42 H new ATOM 0 HB3 CYS A 20 -0.439 -11.129 -6.899 1.00 53.42 H new ATOM 288 N PRO A 21 0.001 -12.267 -4.264 1.00 71.33 N ATOM 289 CA PRO A 21 -0.715 -13.022 -3.231 1.00 55.53 C ATOM 290 C PRO A 21 -1.886 -13.816 -3.799 1.00 52.20 C ATOM 291 O PRO A 21 -2.409 -13.494 -4.867 1.00 63.33 O ATOM 292 CB PRO A 21 -1.219 -11.932 -2.281 1.00 42.34 C ATOM 293 CG PRO A 21 -1.313 -10.708 -3.125 1.00 3.32 C ATOM 294 CD PRO A 21 -0.204 -10.815 -4.135 1.00 21.31 C ATOM 0 HA PRO A 21 -0.076 -13.763 -2.752 1.00 55.53 H new ATOM 0 HB2 PRO A 21 -2.187 -12.195 -1.855 1.00 42.34 H new ATOM 0 HB3 PRO A 21 -0.533 -11.786 -1.447 1.00 42.34 H new ATOM 0 HG2 PRO A 21 -2.284 -10.647 -3.617 1.00 3.32 H new ATOM 0 HG3 PRO A 21 -1.204 -9.808 -2.520 1.00 3.32 H new ATOM 0 HD2 PRO A 21 -0.482 -10.362 -5.087 1.00 21.31 H new ATOM 0 HD3 PRO A 21 0.700 -10.310 -3.794 1.00 21.31 H new ATOM 302 N THR A 22 -2.295 -14.855 -3.079 1.00 35.23 N ATOM 303 CA THR A 22 -3.405 -15.696 -3.511 1.00 71.35 C ATOM 304 C THR A 22 -4.721 -15.226 -2.902 1.00 32.33 C ATOM 305 O THR A 22 -5.794 -15.475 -3.451 1.00 72.51 O ATOM 306 CB THR A 22 -3.173 -17.171 -3.132 1.00 12.32 C ATOM 307 OG1 THR A 22 -1.780 -17.489 -3.230 1.00 31.11 O ATOM 308 CG2 THR A 22 -3.974 -18.094 -4.038 1.00 30.24 C ATOM 0 H THR A 22 -1.874 -15.135 -2.193 1.00 35.23 H new ATOM 0 HA THR A 22 -3.461 -15.613 -4.596 1.00 71.35 H new ATOM 0 HB THR A 22 -3.507 -17.316 -2.105 1.00 12.32 H new ATOM 0 HG1 THR A 22 -1.641 -18.428 -2.986 1.00 31.11 H new ATOM 0 HG21 THR A 22 -3.795 -19.130 -3.752 1.00 30.24 H new ATOM 0 HG22 THR A 22 -5.036 -17.869 -3.939 1.00 30.24 H new ATOM 0 HG23 THR A 22 -3.666 -17.945 -5.073 1.00 30.24 H new ATOM 316 N ASP A 23 -4.631 -14.546 -1.764 1.00 53.15 N ATOM 317 CA ASP A 23 -5.815 -14.040 -1.081 1.00 13.23 C ATOM 318 C ASP A 23 -6.503 -12.962 -1.912 1.00 31.12 C ATOM 319 O ASP A 23 -7.703 -12.725 -1.767 1.00 12.43 O ATOM 320 CB ASP A 23 -5.438 -13.480 0.293 1.00 53.05 C ATOM 321 CG ASP A 23 -5.375 -14.556 1.359 1.00 54.33 C ATOM 322 OD1 ASP A 23 -6.437 -14.894 1.923 1.00 11.34 O ATOM 323 OD2 ASP A 23 -4.266 -15.060 1.628 1.00 11.20 O ATOM 0 H ASP A 23 -3.750 -14.333 -1.296 1.00 53.15 H new ATOM 0 HA ASP A 23 -6.510 -14.869 -0.948 1.00 13.23 H new ATOM 0 HB2 ASP A 23 -4.471 -12.982 0.226 1.00 53.05 H new ATOM 0 HB3 ASP A 23 -6.166 -12.724 0.586 1.00 53.05 H new ATOM 328 N ARG A 24 -5.737 -12.312 -2.781 1.00 3.33 N ATOM 329 CA ARG A 24 -6.272 -11.257 -3.633 1.00 5.12 C ATOM 330 C ARG A 24 -6.786 -11.832 -4.950 1.00 44.30 C ATOM 331 O ARG A 24 -6.703 -13.035 -5.189 1.00 0.04 O ATOM 332 CB ARG A 24 -5.199 -10.202 -3.908 1.00 51.33 C ATOM 333 CG ARG A 24 -4.628 -9.571 -2.649 1.00 51.12 C ATOM 334 CD ARG A 24 -5.449 -8.370 -2.205 1.00 43.13 C ATOM 335 NE ARG A 24 -6.729 -8.767 -1.625 1.00 13.15 N ATOM 336 CZ ARG A 24 -7.722 -7.918 -1.385 1.00 63.12 C ATOM 337 NH1 ARG A 24 -7.583 -6.631 -1.676 1.00 34.42 N ATOM 338 NH2 ARG A 24 -8.857 -8.355 -0.854 1.00 73.14 N ATOM 0 H ARG A 24 -4.743 -12.497 -2.914 1.00 3.33 H new ATOM 0 HA ARG A 24 -7.106 -10.789 -3.111 1.00 5.12 H new ATOM 0 HB2 ARG A 24 -4.388 -10.660 -4.474 1.00 51.33 H new ATOM 0 HB3 ARG A 24 -5.624 -9.419 -4.536 1.00 51.33 H new ATOM 0 HG2 ARG A 24 -4.603 -10.311 -1.849 1.00 51.12 H new ATOM 0 HG3 ARG A 24 -3.599 -9.262 -2.830 1.00 51.12 H new ATOM 0 HD2 ARG A 24 -4.882 -7.794 -1.473 1.00 43.13 H new ATOM 0 HD3 ARG A 24 -5.625 -7.716 -3.059 1.00 43.13 H new ATOM 0 HE ARG A 24 -6.868 -9.750 -1.391 1.00 13.15 H new ATOM 0 HH11 ARG A 24 -6.712 -6.292 -2.085 1.00 34.42 H new ATOM 0 HH12 ARG A 24 -8.347 -5.981 -1.491 1.00 34.42 H new ATOM 0 HH21 ARG A 24 -8.968 -9.344 -0.630 1.00 73.14 H new ATOM 0 HH22 ARG A 24 -9.619 -7.702 -0.670 1.00 73.14 H new ATOM 352 N GLY A 25 -7.319 -10.960 -5.802 1.00 13.01 N ATOM 353 CA GLY A 25 -7.839 -11.399 -7.083 1.00 54.32 C ATOM 354 C GLY A 25 -7.088 -10.794 -8.252 1.00 50.31 C ATOM 355 O GLY A 25 -7.678 -10.118 -9.096 1.00 4.03 O ATOM 0 H GLY A 25 -7.399 -9.958 -5.627 1.00 13.01 H new ATOM 0 HA2 GLY A 25 -7.782 -12.486 -7.142 1.00 54.32 H new ATOM 0 HA3 GLY A 25 -8.893 -11.131 -7.155 1.00 54.32 H new ATOM 359 N TYR A 26 -5.783 -11.034 -8.302 1.00 61.02 N ATOM 360 CA TYR A 26 -4.948 -10.505 -9.375 1.00 55.20 C ATOM 361 C TYR A 26 -4.851 -11.496 -10.530 1.00 32.11 C ATOM 362 O TYR A 26 -4.700 -12.700 -10.321 1.00 4.24 O ATOM 363 CB TYR A 26 -3.549 -10.179 -8.848 1.00 35.52 C ATOM 364 CG TYR A 26 -3.549 -9.193 -7.702 1.00 23.21 C ATOM 365 CD1 TYR A 26 -4.235 -7.989 -7.795 1.00 54.41 C ATOM 366 CD2 TYR A 26 -2.861 -9.465 -6.526 1.00 32.52 C ATOM 367 CE1 TYR A 26 -4.236 -7.084 -6.751 1.00 64.41 C ATOM 368 CE2 TYR A 26 -2.857 -8.568 -5.476 1.00 34.22 C ATOM 369 CZ TYR A 26 -3.546 -7.379 -5.593 1.00 11.30 C ATOM 370 OH TYR A 26 -3.545 -6.481 -4.550 1.00 53.50 O ATOM 0 H TYR A 26 -5.280 -11.592 -7.612 1.00 61.02 H new ATOM 0 HA TYR A 26 -5.412 -9.590 -9.744 1.00 55.20 H new ATOM 0 HB2 TYR A 26 -3.068 -11.102 -8.523 1.00 35.52 H new ATOM 0 HB3 TYR A 26 -2.947 -9.776 -9.663 1.00 35.52 H new ATOM 0 HD1 TYR A 26 -4.777 -7.756 -8.699 1.00 54.41 H new ATOM 0 HD2 TYR A 26 -2.320 -10.395 -6.431 1.00 32.52 H new ATOM 0 HE1 TYR A 26 -4.773 -6.152 -6.841 1.00 64.41 H new ATOM 0 HE2 TYR A 26 -2.318 -8.796 -4.569 1.00 34.22 H new ATOM 0 HH TYR A 26 -4.392 -5.988 -4.542 1.00 53.50 H new ATOM 380 N THR A 27 -4.939 -10.982 -11.752 1.00 41.45 N ATOM 381 CA THR A 27 -4.862 -11.819 -12.943 1.00 3.15 C ATOM 382 C THR A 27 -3.548 -11.601 -13.684 1.00 70.01 C ATOM 383 O THR A 27 -2.892 -12.555 -14.097 1.00 63.22 O ATOM 384 CB THR A 27 -6.033 -11.541 -13.903 1.00 11.45 C ATOM 385 OG1 THR A 27 -6.239 -10.129 -14.028 1.00 41.11 O ATOM 386 CG2 THR A 27 -7.310 -12.202 -13.405 1.00 43.34 C ATOM 0 H THR A 27 -5.064 -9.988 -11.944 1.00 41.45 H new ATOM 0 HA THR A 27 -4.918 -12.854 -12.606 1.00 3.15 H new ATOM 0 HB THR A 27 -5.782 -11.960 -14.878 1.00 11.45 H new ATOM 0 HG1 THR A 27 -6.984 -9.960 -14.642 1.00 41.11 H new ATOM 0 HG21 THR A 27 -8.123 -11.992 -14.099 1.00 43.34 H new ATOM 0 HG22 THR A 27 -7.160 -13.280 -13.338 1.00 43.34 H new ATOM 0 HG23 THR A 27 -7.563 -11.809 -12.420 1.00 43.34 H new ATOM 394 N GLY A 28 -3.171 -10.337 -13.850 1.00 22.03 N ATOM 395 CA GLY A 28 -1.936 -10.016 -14.541 1.00 71.24 C ATOM 396 C GLY A 28 -0.921 -9.347 -13.636 1.00 52.44 C ATOM 397 O GLY A 28 -1.276 -8.799 -12.593 1.00 12.40 O ATOM 0 H GLY A 28 -3.699 -9.530 -13.518 1.00 22.03 H new ATOM 0 HA2 GLY A 28 -1.505 -10.929 -14.952 1.00 71.24 H new ATOM 0 HA3 GLY A 28 -2.155 -9.360 -15.383 1.00 71.24 H new ATOM 401 N SER A 29 0.346 -9.390 -14.036 1.00 33.43 N ATOM 402 CA SER A 29 1.417 -8.788 -13.251 1.00 14.13 C ATOM 403 C SER A 29 2.514 -8.240 -14.159 1.00 20.44 C ATOM 404 O SER A 29 2.864 -8.853 -15.167 1.00 61.30 O ATOM 405 CB SER A 29 2.005 -9.813 -12.281 1.00 24.53 C ATOM 406 OG SER A 29 2.644 -10.868 -12.979 1.00 12.13 O ATOM 0 H SER A 29 0.656 -9.836 -14.900 1.00 33.43 H new ATOM 0 HA SER A 29 0.995 -7.960 -12.681 1.00 14.13 H new ATOM 0 HB2 SER A 29 2.721 -9.324 -11.620 1.00 24.53 H new ATOM 0 HB3 SER A 29 1.213 -10.217 -11.650 1.00 24.53 H new ATOM 0 HG SER A 29 3.013 -11.509 -12.336 1.00 12.13 H new ATOM 412 N CYS A 30 3.054 -7.083 -13.792 1.00 55.31 N ATOM 413 CA CYS A 30 4.111 -6.450 -14.571 1.00 50.01 C ATOM 414 C CYS A 30 5.320 -6.138 -13.694 1.00 21.32 C ATOM 415 O CYS A 30 5.214 -5.407 -12.710 1.00 31.34 O ATOM 416 CB CYS A 30 3.595 -5.166 -15.222 1.00 61.05 C ATOM 417 SG CYS A 30 1.989 -5.352 -16.062 1.00 0.22 S ATOM 0 H CYS A 30 2.776 -6.564 -12.959 1.00 55.31 H new ATOM 0 HA CYS A 30 4.419 -7.146 -15.351 1.00 50.01 H new ATOM 0 HB2 CYS A 30 3.506 -4.394 -14.458 1.00 61.05 H new ATOM 0 HB3 CYS A 30 4.332 -4.816 -15.944 1.00 61.05 H new ATOM 422 N ARG A 31 6.469 -6.697 -14.059 1.00 63.25 N ATOM 423 CA ARG A 31 7.698 -6.480 -13.306 1.00 43.41 C ATOM 424 C ARG A 31 7.965 -4.989 -13.120 1.00 34.32 C ATOM 425 O ARG A 31 7.821 -4.200 -14.054 1.00 31.43 O ATOM 426 CB ARG A 31 8.883 -7.135 -14.021 1.00 15.24 C ATOM 427 CG ARG A 31 9.267 -8.488 -13.446 1.00 44.02 C ATOM 428 CD ARG A 31 10.322 -8.352 -12.359 1.00 34.24 C ATOM 429 NE ARG A 31 11.546 -7.733 -12.859 1.00 21.13 N ATOM 430 CZ ARG A 31 12.389 -8.336 -13.689 1.00 42.42 C ATOM 431 NH1 ARG A 31 12.140 -9.567 -14.113 1.00 32.23 N ATOM 432 NH2 ARG A 31 13.483 -7.706 -14.100 1.00 72.52 N ATOM 0 H ARG A 31 6.574 -7.304 -14.872 1.00 63.25 H new ATOM 0 HA ARG A 31 7.577 -6.936 -12.324 1.00 43.41 H new ATOM 0 HB2 ARG A 31 8.639 -7.254 -15.077 1.00 15.24 H new ATOM 0 HB3 ARG A 31 9.744 -6.468 -13.966 1.00 15.24 H new ATOM 0 HG2 ARG A 31 8.382 -8.975 -13.037 1.00 44.02 H new ATOM 0 HG3 ARG A 31 9.644 -9.129 -14.243 1.00 44.02 H new ATOM 0 HD2 ARG A 31 9.923 -7.755 -11.539 1.00 34.24 H new ATOM 0 HD3 ARG A 31 10.553 -9.337 -11.953 1.00 34.24 H new ATOM 0 HE ARG A 31 11.766 -6.785 -12.554 1.00 21.13 H new ATOM 0 HH11 ARG A 31 11.299 -10.053 -13.802 1.00 32.23 H new ATOM 0 HH12 ARG A 31 12.789 -10.028 -14.751 1.00 32.23 H new ATOM 0 HH21 ARG A 31 13.677 -6.758 -13.778 1.00 72.52 H new ATOM 0 HH22 ARG A 31 14.130 -8.170 -14.738 1.00 72.52 H new ATOM 446 N TYR A 32 8.353 -4.610 -11.907 1.00 53.34 N ATOM 447 CA TYR A 32 8.636 -3.214 -11.596 1.00 61.21 C ATOM 448 C TYR A 32 10.138 -2.977 -11.472 1.00 30.23 C ATOM 449 O TYR A 32 10.929 -3.921 -11.479 1.00 5.21 O ATOM 450 CB TYR A 32 7.935 -2.806 -10.299 1.00 62.13 C ATOM 451 CG TYR A 32 7.558 -1.342 -10.250 1.00 25.21 C ATOM 452 CD1 TYR A 32 6.505 -0.850 -11.010 1.00 50.42 C ATOM 453 CD2 TYR A 32 8.256 -0.452 -9.443 1.00 42.11 C ATOM 454 CE1 TYR A 32 6.157 0.486 -10.969 1.00 3.24 C ATOM 455 CE2 TYR A 32 7.915 0.886 -9.394 1.00 35.04 C ATOM 456 CZ TYR A 32 6.865 1.351 -10.159 1.00 21.52 C ATOM 457 OH TYR A 32 6.522 2.682 -10.113 1.00 44.43 O ATOM 0 H TYR A 32 8.479 -5.250 -11.123 1.00 53.34 H new ATOM 0 HA TYR A 32 8.256 -2.602 -12.414 1.00 61.21 H new ATOM 0 HB2 TYR A 32 7.035 -3.409 -10.177 1.00 62.13 H new ATOM 0 HB3 TYR A 32 8.588 -3.033 -9.456 1.00 62.13 H new ATOM 0 HD1 TYR A 32 5.948 -1.524 -11.644 1.00 50.42 H new ATOM 0 HD2 TYR A 32 9.079 -0.812 -8.844 1.00 42.11 H new ATOM 0 HE1 TYR A 32 5.336 0.852 -11.567 1.00 3.24 H new ATOM 0 HE2 TYR A 32 8.467 1.564 -8.760 1.00 35.04 H new ATOM 0 HH TYR A 32 7.118 3.152 -9.494 1.00 44.43 H new ATOM 467 N PHE A 33 10.523 -1.711 -11.357 1.00 44.13 N ATOM 468 CA PHE A 33 11.930 -1.348 -11.232 1.00 62.01 C ATOM 469 C PHE A 33 12.575 -2.071 -10.052 1.00 71.34 C ATOM 470 O PHE A 33 13.618 -2.710 -10.196 1.00 2.10 O ATOM 471 CB PHE A 33 12.075 0.164 -11.058 1.00 4.31 C ATOM 472 CG PHE A 33 13.381 0.704 -11.568 1.00 0.42 C ATOM 473 CD1 PHE A 33 13.508 1.113 -12.886 1.00 64.13 C ATOM 474 CD2 PHE A 33 14.479 0.805 -10.730 1.00 62.13 C ATOM 475 CE1 PHE A 33 14.709 1.609 -13.359 1.00 41.02 C ATOM 476 CE2 PHE A 33 15.683 1.301 -11.197 1.00 52.01 C ATOM 477 CZ PHE A 33 15.796 1.705 -12.514 1.00 22.44 C ATOM 0 H PHE A 33 9.881 -0.919 -11.348 1.00 44.13 H new ATOM 0 HA PHE A 33 12.440 -1.652 -12.146 1.00 62.01 H new ATOM 0 HB2 PHE A 33 11.257 0.662 -11.579 1.00 4.31 H new ATOM 0 HB3 PHE A 33 11.977 0.411 -10.001 1.00 4.31 H new ATOM 0 HD1 PHE A 33 12.660 1.044 -13.551 1.00 64.13 H new ATOM 0 HD2 PHE A 33 14.394 0.493 -9.700 1.00 62.13 H new ATOM 0 HE1 PHE A 33 14.796 1.921 -14.389 1.00 41.02 H new ATOM 0 HE2 PHE A 33 16.533 1.372 -10.534 1.00 52.01 H new ATOM 0 HZ PHE A 33 16.734 2.095 -12.881 1.00 22.44 H new ATOM 487 N LEU A 34 11.947 -1.966 -8.886 1.00 62.34 N ATOM 488 CA LEU A 34 12.459 -2.609 -7.682 1.00 12.32 C ATOM 489 C LEU A 34 11.645 -3.853 -7.340 1.00 54.31 C ATOM 490 O LEU A 34 12.200 -4.914 -7.061 1.00 62.11 O ATOM 491 CB LEU A 34 12.431 -1.629 -6.507 1.00 34.31 C ATOM 492 CG LEU A 34 13.670 -0.750 -6.336 1.00 62.52 C ATOM 493 CD1 LEU A 34 13.298 0.579 -5.697 1.00 13.13 C ATOM 494 CD2 LEU A 34 14.724 -1.468 -5.506 1.00 12.03 C ATOM 0 H LEU A 34 11.083 -1.442 -8.749 1.00 62.34 H new ATOM 0 HA LEU A 34 13.489 -2.912 -7.871 1.00 12.32 H new ATOM 0 HB2 LEU A 34 11.563 -0.980 -6.622 1.00 34.31 H new ATOM 0 HB3 LEU A 34 12.284 -2.198 -5.589 1.00 34.31 H new ATOM 0 HG LEU A 34 14.089 -0.550 -7.322 1.00 62.52 H new ATOM 0 HD11 LEU A 34 14.193 1.191 -5.583 1.00 13.13 H new ATOM 0 HD12 LEU A 34 12.580 1.099 -6.331 1.00 13.13 H new ATOM 0 HD13 LEU A 34 12.854 0.400 -4.718 1.00 13.13 H new ATOM 0 HD21 LEU A 34 15.599 -0.827 -5.395 1.00 12.03 H new ATOM 0 HD22 LEU A 34 14.317 -1.700 -4.522 1.00 12.03 H new ATOM 0 HD23 LEU A 34 15.013 -2.393 -6.006 1.00 12.03 H new ATOM 506 N GLY A 35 10.322 -3.714 -7.368 1.00 25.41 N ATOM 507 CA GLY A 35 9.453 -4.836 -7.061 1.00 42.54 C ATOM 508 C GLY A 35 8.638 -5.281 -8.260 1.00 21.43 C ATOM 509 O GLY A 35 9.177 -5.476 -9.350 1.00 31.34 O ATOM 0 H GLY A 35 9.838 -2.846 -7.597 1.00 25.41 H new ATOM 0 HA2 GLY A 35 10.055 -5.671 -6.704 1.00 42.54 H new ATOM 0 HA3 GLY A 35 8.780 -4.559 -6.250 1.00 42.54 H new ATOM 513 N THR A 36 7.333 -5.444 -8.059 1.00 42.21 N ATOM 514 CA THR A 36 6.443 -5.872 -9.130 1.00 42.54 C ATOM 515 C THR A 36 5.066 -5.233 -8.989 1.00 31.12 C ATOM 516 O THR A 36 4.681 -4.798 -7.903 1.00 71.02 O ATOM 517 CB THR A 36 6.285 -7.404 -9.152 1.00 10.44 C ATOM 518 OG1 THR A 36 7.534 -8.030 -8.835 1.00 44.42 O ATOM 519 CG2 THR A 36 5.805 -7.880 -10.514 1.00 32.41 C ATOM 0 H THR A 36 6.870 -5.286 -7.164 1.00 42.21 H new ATOM 0 HA THR A 36 6.897 -5.548 -10.066 1.00 42.54 H new ATOM 0 HB THR A 36 5.540 -7.681 -8.406 1.00 10.44 H new ATOM 0 HG1 THR A 36 7.814 -8.598 -9.583 1.00 44.42 H new ATOM 0 HG21 THR A 36 5.701 -8.965 -10.504 1.00 32.41 H new ATOM 0 HG22 THR A 36 4.840 -7.425 -10.739 1.00 32.41 H new ATOM 0 HG23 THR A 36 6.529 -7.592 -11.276 1.00 32.41 H new ATOM 527 N CYS A 37 4.329 -5.179 -10.093 1.00 15.34 N ATOM 528 CA CYS A 37 2.993 -4.592 -10.093 1.00 22.40 C ATOM 529 C CYS A 37 1.932 -5.657 -10.356 1.00 73.34 C ATOM 530 O CYS A 37 1.916 -6.284 -11.417 1.00 12.53 O ATOM 531 CB CYS A 37 2.898 -3.490 -11.148 1.00 43.32 C ATOM 532 SG CYS A 37 1.342 -2.544 -11.097 1.00 31.51 S ATOM 0 H CYS A 37 4.634 -5.534 -10.999 1.00 15.34 H new ATOM 0 HA CYS A 37 2.813 -4.159 -9.109 1.00 22.40 H new ATOM 0 HB2 CYS A 37 3.733 -2.802 -11.016 1.00 43.32 H new ATOM 0 HB3 CYS A 37 3.007 -3.937 -12.136 1.00 43.32 H new ATOM 537 N CYS A 38 1.047 -5.856 -9.386 1.00 1.30 N ATOM 538 CA CYS A 38 -0.017 -6.843 -9.512 1.00 34.44 C ATOM 539 C CYS A 38 -1.345 -6.171 -9.852 1.00 21.50 C ATOM 540 O CYS A 38 -1.786 -5.255 -9.158 1.00 12.11 O ATOM 541 CB CYS A 38 -0.157 -7.643 -8.214 1.00 3.04 C ATOM 542 SG CYS A 38 1.317 -8.625 -7.785 1.00 10.31 S ATOM 0 H CYS A 38 1.046 -5.346 -8.503 1.00 1.30 H new ATOM 0 HA CYS A 38 0.246 -7.522 -10.323 1.00 34.44 H new ATOM 0 HB2 CYS A 38 -0.373 -6.955 -7.397 1.00 3.04 H new ATOM 0 HB3 CYS A 38 -1.013 -8.312 -8.302 1.00 3.04 H new ATOM 547 N THR A 39 -1.978 -6.635 -10.925 1.00 61.03 N ATOM 548 CA THR A 39 -3.254 -6.080 -11.359 1.00 33.24 C ATOM 549 C THR A 39 -4.330 -7.158 -11.421 1.00 42.20 C ATOM 550 O THR A 39 -4.042 -8.351 -11.515 1.00 12.23 O ATOM 551 CB THR A 39 -3.134 -5.410 -12.740 1.00 51.34 C ATOM 552 OG1 THR A 39 -2.177 -6.110 -13.544 1.00 21.12 O ATOM 553 CG2 THR A 39 -2.718 -3.953 -12.601 1.00 62.32 C ATOM 0 H THR A 39 -1.628 -7.394 -11.509 1.00 61.03 H new ATOM 0 HA THR A 39 -3.539 -5.329 -10.622 1.00 33.24 H new ATOM 0 HB THR A 39 -4.110 -5.448 -13.223 1.00 51.34 H new ATOM 0 HG1 THR A 39 -2.108 -5.678 -14.421 1.00 21.12 H new ATOM 0 HG21 THR A 39 -2.640 -3.501 -13.590 1.00 62.32 H new ATOM 0 HG22 THR A 39 -3.464 -3.416 -12.014 1.00 62.32 H new ATOM 0 HG23 THR A 39 -1.752 -3.897 -12.099 1.00 62.32 H new ATOM 561 N PRO A 40 -5.600 -6.730 -11.369 1.00 60.52 N ATOM 562 CA PRO A 40 -5.955 -5.313 -11.257 1.00 3.53 C ATOM 563 C PRO A 40 -5.601 -4.733 -9.891 1.00 43.25 C ATOM 564 O PRO A 40 -5.150 -5.451 -9.000 1.00 10.52 O ATOM 565 CB PRO A 40 -7.472 -5.309 -11.462 1.00 42.43 C ATOM 566 CG PRO A 40 -7.913 -6.670 -11.049 1.00 21.34 C ATOM 567 CD PRO A 40 -6.789 -7.599 -11.415 1.00 24.11 C ATOM 0 HA PRO A 40 -5.413 -4.699 -11.976 1.00 3.53 H new ATOM 0 HB2 PRO A 40 -7.951 -4.538 -10.859 1.00 42.43 H new ATOM 0 HB3 PRO A 40 -7.731 -5.107 -12.502 1.00 42.43 H new ATOM 0 HG2 PRO A 40 -8.116 -6.706 -9.979 1.00 21.34 H new ATOM 0 HG3 PRO A 40 -8.834 -6.953 -11.558 1.00 21.34 H new ATOM 0 HD2 PRO A 40 -6.708 -8.428 -10.712 1.00 24.11 H new ATOM 0 HD3 PRO A 40 -6.932 -8.033 -12.405 1.00 24.11 H new ATOM 575 N ALA A 41 -5.808 -3.429 -9.736 1.00 13.31 N ATOM 576 CA ALA A 41 -5.512 -2.754 -8.478 1.00 33.12 C ATOM 577 C ALA A 41 -6.556 -3.088 -7.417 1.00 61.41 C ATOM 578 O ALA A 41 -7.682 -2.594 -7.463 1.00 71.14 O ATOM 579 CB ALA A 41 -5.438 -1.249 -8.692 1.00 32.35 C ATOM 0 H ALA A 41 -6.179 -2.820 -10.465 1.00 13.31 H new ATOM 0 HA ALA A 41 -4.544 -3.108 -8.123 1.00 33.12 H new ATOM 0 HB1 ALA A 41 -5.216 -0.757 -7.745 1.00 32.35 H new ATOM 0 HB2 ALA A 41 -4.651 -1.022 -9.411 1.00 32.35 H new ATOM 0 HB3 ALA A 41 -6.393 -0.888 -9.073 1.00 32.35 H new ATOM 585 N ASP A 42 -6.173 -3.931 -6.464 1.00 72.12 N ATOM 586 CA ASP A 42 -7.076 -4.331 -5.391 1.00 23.45 C ATOM 587 C ASP A 42 -6.429 -4.110 -4.026 1.00 34.50 C ATOM 588 O ASP A 42 -5.376 -4.677 -3.729 1.00 10.44 O ATOM 589 CB ASP A 42 -7.471 -5.801 -5.550 1.00 1.23 C ATOM 590 CG ASP A 42 -8.501 -6.008 -6.643 1.00 51.42 C ATOM 591 OD1 ASP A 42 -9.060 -5.002 -7.129 1.00 62.42 O ATOM 592 OD2 ASP A 42 -8.750 -7.175 -7.011 1.00 24.12 O ATOM 0 H ASP A 42 -5.244 -4.350 -6.413 1.00 72.12 H new ATOM 0 HA ASP A 42 -7.972 -3.713 -5.453 1.00 23.45 H new ATOM 0 HB2 ASP A 42 -6.582 -6.391 -5.776 1.00 1.23 H new ATOM 0 HB3 ASP A 42 -7.868 -6.172 -4.605 1.00 1.23 H new TER 597 ASP A 42