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+ -152:sc= 0.00172 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc=-0.00231 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.194 X(o=-0.19,f=-0.19) USER MOD Single : A 9 SER OG : rot 180:sc= -0.161 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot -121:sc= 1.19 USER MOD Single : A 16 TYR OH : rot 180:sc= -0.0522 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 -110:sc= 1.03 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.111 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 -100:sc= -0.685 USER MOD Single : A 39 THR OG1 : rot 17:sc= 0.285 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.200 -1.034 -1.094 1.00 42.42 N ATOM 2 CA GLY A 1 1.429 -0.339 -1.433 1.00 32.51 C ATOM 3 C GLY A 1 1.180 0.916 -2.245 1.00 21.22 C ATOM 4 O GLY A 1 0.240 1.665 -1.974 1.00 64.00 O ATOM 0 H1 GLY A 1 0.332 -1.559 -0.206 1.00 42.42 H new ATOM 0 H2 GLY A 1 -0.568 -0.343 -0.977 1.00 42.42 H new ATOM 0 H3 GLY A 1 -0.045 -1.698 -1.856 1.00 42.42 H new ATOM 0 HA2 GLY A 1 1.959 -0.076 -0.517 1.00 32.51 H new ATOM 0 HA3 GLY A 1 2.078 -1.009 -1.996 1.00 32.51 H new ATOM 8 N THR A 2 2.025 1.149 -3.244 1.00 55.23 N ATOM 9 CA THR A 2 1.894 2.323 -4.097 1.00 51.52 C ATOM 10 C THR A 2 1.065 2.013 -5.339 1.00 12.24 C ATOM 11 O THR A 2 0.804 0.851 -5.646 1.00 40.33 O ATOM 12 CB THR A 2 3.272 2.857 -4.535 1.00 34.42 C ATOM 13 OG1 THR A 2 4.250 2.567 -3.530 1.00 63.35 O ATOM 14 CG2 THR A 2 3.219 4.356 -4.781 1.00 43.14 C ATOM 0 H THR A 2 2.808 0.540 -3.482 1.00 55.23 H new ATOM 0 HA THR A 2 1.387 3.086 -3.506 1.00 51.52 H new ATOM 0 HB THR A 2 3.550 2.363 -5.466 1.00 34.42 H new ATOM 0 HG1 THR A 2 5.123 2.908 -3.816 1.00 63.35 H new ATOM 0 HG21 THR A 2 4.203 4.709 -5.089 1.00 43.14 H new ATOM 0 HG22 THR A 2 2.494 4.570 -5.567 1.00 43.14 H new ATOM 0 HG23 THR A 2 2.921 4.865 -3.864 1.00 43.14 H new ATOM 22 N ALA A 3 0.654 3.059 -6.047 1.00 15.40 N ATOM 23 CA ALA A 3 -0.144 2.897 -7.256 1.00 2.23 C ATOM 24 C ALA A 3 0.743 2.835 -8.495 1.00 12.23 C ATOM 25 O ALA A 3 1.474 3.780 -8.795 1.00 62.33 O ATOM 26 CB ALA A 3 -1.149 4.033 -7.380 1.00 75.45 C ATOM 0 H ALA A 3 0.860 4.028 -5.804 1.00 15.40 H new ATOM 0 HA ALA A 3 -0.685 1.954 -7.182 1.00 2.23 H new ATOM 0 HB1 ALA A 3 -1.738 3.900 -8.287 1.00 75.45 H new ATOM 0 HB2 ALA A 3 -1.810 4.030 -6.514 1.00 75.45 H new ATOM 0 HB3 ALA A 3 -0.619 4.984 -7.428 1.00 75.45 H new ATOM 32 N CYS A 4 0.674 1.718 -9.211 1.00 25.23 N ATOM 33 CA CYS A 4 1.472 1.532 -10.416 1.00 63.23 C ATOM 34 C CYS A 4 0.576 1.320 -11.634 1.00 0.42 C ATOM 35 O CYS A 4 -0.636 1.150 -11.503 1.00 44.01 O ATOM 36 CB CYS A 4 2.414 0.337 -10.250 1.00 41.44 C ATOM 37 SG CYS A 4 1.599 -1.175 -9.644 1.00 11.33 S ATOM 0 H CYS A 4 0.073 0.928 -8.977 1.00 25.23 H new ATOM 0 HA CYS A 4 2.063 2.434 -10.573 1.00 63.23 H new ATOM 0 HB2 CYS A 4 2.885 0.123 -11.210 1.00 41.44 H new ATOM 0 HB3 CYS A 4 3.211 0.610 -9.558 1.00 41.44 H new ATOM 42 N SER A 5 1.182 1.334 -12.817 1.00 14.24 N ATOM 43 CA SER A 5 0.439 1.148 -14.057 1.00 63.04 C ATOM 44 C SER A 5 1.124 0.116 -14.950 1.00 54.44 C ATOM 45 O SER A 5 2.350 0.012 -14.972 1.00 12.03 O ATOM 46 CB SER A 5 0.310 2.478 -14.803 1.00 34.54 C ATOM 47 OG SER A 5 0.825 3.548 -14.030 1.00 61.41 O ATOM 0 H SER A 5 2.185 1.472 -12.942 1.00 14.24 H new ATOM 0 HA SER A 5 -0.556 0.783 -13.805 1.00 63.04 H new ATOM 0 HB2 SER A 5 0.844 2.420 -15.751 1.00 34.54 H new ATOM 0 HB3 SER A 5 -0.737 2.666 -15.038 1.00 34.54 H new ATOM 0 HG SER A 5 0.733 4.386 -14.529 1.00 61.41 H new ATOM 53 N CYS A 6 0.321 -0.644 -15.687 1.00 72.01 N ATOM 54 CA CYS A 6 0.845 -1.668 -16.582 1.00 1.11 C ATOM 55 C CYS A 6 0.675 -1.255 -18.041 1.00 53.34 C ATOM 56 O CYS A 6 0.620 -2.099 -18.934 1.00 32.31 O ATOM 57 CB CYS A 6 0.140 -3.003 -16.333 1.00 22.43 C ATOM 58 SG CYS A 6 0.866 -3.988 -14.984 1.00 22.11 S ATOM 0 H CYS A 6 -0.696 -0.570 -15.682 1.00 72.01 H new ATOM 0 HA CYS A 6 1.909 -1.783 -16.377 1.00 1.11 H new ATOM 0 HB2 CYS A 6 -0.908 -2.811 -16.104 1.00 22.43 H new ATOM 0 HB3 CYS A 6 0.164 -3.591 -17.251 1.00 22.43 H new ATOM 63 N GLY A 7 0.593 0.052 -18.275 1.00 33.24 N ATOM 64 CA GLY A 7 0.430 0.555 -19.626 1.00 43.23 C ATOM 65 C GLY A 7 -0.815 1.405 -19.782 1.00 50.23 C ATOM 66 O GLY A 7 -0.728 2.595 -20.083 1.00 30.25 O ATOM 0 H GLY A 7 0.637 0.771 -17.553 1.00 33.24 H new ATOM 0 HA2 GLY A 7 1.305 1.145 -19.899 1.00 43.23 H new ATOM 0 HA3 GLY A 7 0.382 -0.284 -20.320 1.00 43.23 H new ATOM 70 N ASN A 8 -1.977 0.793 -19.578 1.00 20.02 N ATOM 71 CA ASN A 8 -3.246 1.502 -19.701 1.00 11.05 C ATOM 72 C ASN A 8 -4.201 1.104 -18.580 1.00 32.34 C ATOM 73 O ASN A 8 -5.420 1.170 -18.737 1.00 74.33 O ATOM 74 CB ASN A 8 -3.886 1.214 -21.059 1.00 73.22 C ATOM 75 CG ASN A 8 -2.885 1.277 -22.197 1.00 2.14 C ATOM 76 OD1 ASN A 8 -2.412 2.353 -22.562 1.00 43.10 O ATOM 77 ND2 ASN A 8 -2.556 0.122 -22.761 1.00 21.41 N ATOM 0 H ASN A 8 -2.066 -0.192 -19.327 1.00 20.02 H new ATOM 0 HA ASN A 8 -3.046 2.571 -19.622 1.00 11.05 H new ATOM 0 HB2 ASN A 8 -4.346 0.226 -21.038 1.00 73.22 H new ATOM 0 HB3 ASN A 8 -4.684 1.934 -21.241 1.00 73.22 H new ATOM 0 HD21 ASN A 8 -1.886 0.102 -23.530 1.00 21.41 H new ATOM 0 HD22 ASN A 8 -2.973 -0.746 -22.426 1.00 21.41 H new ATOM 84 N SER A 9 -3.639 0.689 -17.450 1.00 12.44 N ATOM 85 CA SER A 9 -4.441 0.276 -16.303 1.00 12.41 C ATOM 86 C SER A 9 -3.706 0.559 -14.996 1.00 70.33 C ATOM 87 O SER A 9 -2.514 0.868 -14.994 1.00 54.33 O ATOM 88 CB SER A 9 -4.780 -1.212 -16.401 1.00 33.31 C ATOM 89 OG SER A 9 -5.653 -1.606 -15.356 1.00 45.41 O ATOM 0 H SER A 9 -2.631 0.629 -17.303 1.00 12.44 H new ATOM 0 HA SER A 9 -5.366 0.852 -16.310 1.00 12.41 H new ATOM 0 HB2 SER A 9 -5.245 -1.420 -17.365 1.00 33.31 H new ATOM 0 HB3 SER A 9 -3.864 -1.801 -16.355 1.00 33.31 H new ATOM 0 HG SER A 9 -5.856 -2.561 -15.442 1.00 45.41 H new ATOM 95 N LYS A 10 -4.426 0.448 -13.884 1.00 65.42 N ATOM 96 CA LYS A 10 -3.844 0.689 -12.569 1.00 72.33 C ATOM 97 C LYS A 10 -3.680 -0.618 -11.799 1.00 45.32 C ATOM 98 O LYS A 10 -4.521 -1.511 -11.888 1.00 14.04 O ATOM 99 CB LYS A 10 -4.721 1.657 -11.771 1.00 24.10 C ATOM 100 CG LYS A 10 -4.919 2.999 -12.452 1.00 53.51 C ATOM 101 CD LYS A 10 -5.874 3.886 -11.669 1.00 65.55 C ATOM 102 CE LYS A 10 -5.219 4.436 -10.411 1.00 63.32 C ATOM 103 NZ LYS A 10 -6.211 5.072 -9.502 1.00 75.11 N ATOM 0 H LYS A 10 -5.413 0.193 -13.868 1.00 65.42 H new ATOM 0 HA LYS A 10 -2.859 1.133 -12.710 1.00 72.33 H new ATOM 0 HB2 LYS A 10 -5.695 1.197 -11.602 1.00 24.10 H new ATOM 0 HB3 LYS A 10 -4.271 1.819 -10.792 1.00 24.10 H new ATOM 0 HG2 LYS A 10 -3.957 3.501 -12.556 1.00 53.51 H new ATOM 0 HG3 LYS A 10 -5.308 2.844 -13.458 1.00 53.51 H new ATOM 0 HD2 LYS A 10 -6.205 4.712 -12.299 1.00 65.55 H new ATOM 0 HD3 LYS A 10 -6.763 3.316 -11.398 1.00 65.55 H new ATOM 0 HE2 LYS A 10 -4.709 3.629 -9.885 1.00 63.32 H new ATOM 0 HE3 LYS A 10 -4.459 5.167 -10.687 1.00 63.32 H new ATOM 0 HZ1 LYS A 10 -5.725 5.434 -8.657 1.00 75.11 H new ATOM 0 HZ2 LYS A 10 -6.680 5.858 -9.995 1.00 75.11 H new ATOM 0 HZ3 LYS A 10 -6.922 4.369 -9.218 1.00 75.11 H new ATOM 117 N GLY A 11 -2.591 -0.721 -11.043 1.00 54.14 N ATOM 118 CA GLY A 11 -2.338 -1.921 -10.268 1.00 22.24 C ATOM 119 C GLY A 11 -1.662 -1.625 -8.944 1.00 4.11 C ATOM 120 O GLY A 11 -1.267 -0.488 -8.682 1.00 41.14 O ATOM 0 H GLY A 11 -1.880 0.005 -10.954 1.00 54.14 H new ATOM 0 HA2 GLY A 11 -3.281 -2.436 -10.084 1.00 22.24 H new ATOM 0 HA3 GLY A 11 -1.712 -2.599 -10.848 1.00 22.24 H new ATOM 124 N ILE A 12 -1.528 -2.648 -8.107 1.00 72.33 N ATOM 125 CA ILE A 12 -0.896 -2.491 -6.803 1.00 62.13 C ATOM 126 C ILE A 12 0.595 -2.805 -6.875 1.00 35.24 C ATOM 127 O ILE A 12 0.992 -3.894 -7.288 1.00 75.42 O ATOM 128 CB ILE A 12 -1.550 -3.399 -5.746 1.00 33.11 C ATOM 129 CG1 ILE A 12 -3.041 -3.076 -5.617 1.00 4.03 C ATOM 130 CG2 ILE A 12 -0.850 -3.242 -4.405 1.00 41.21 C ATOM 131 CD1 ILE A 12 -3.316 -1.637 -5.243 1.00 11.31 C ATOM 0 H ILE A 12 -1.849 -3.595 -8.309 1.00 72.33 H new ATOM 0 HA ILE A 12 -1.033 -1.450 -6.509 1.00 62.13 H new ATOM 0 HB ILE A 12 -1.448 -4.436 -6.066 1.00 33.11 H new ATOM 0 HG12 ILE A 12 -3.536 -3.298 -6.562 1.00 4.03 H new ATOM 0 HG13 ILE A 12 -3.482 -3.729 -4.865 1.00 4.03 H new ATOM 0 HG21 ILE A 12 -1.325 -3.891 -3.669 1.00 41.21 H new ATOM 0 HG22 ILE A 12 0.200 -3.517 -4.508 1.00 41.21 H new ATOM 0 HG23 ILE A 12 -0.923 -2.205 -4.076 1.00 41.21 H new ATOM 0 HD11 ILE A 12 -4.392 -1.480 -5.169 1.00 11.31 H new ATOM 0 HD12 ILE A 12 -2.850 -1.415 -4.283 1.00 11.31 H new ATOM 0 HD13 ILE A 12 -2.904 -0.977 -6.007 1.00 11.31 H new ATOM 143 N TYR A 13 1.417 -1.843 -6.467 1.00 73.33 N ATOM 144 CA TYR A 13 2.864 -2.017 -6.485 1.00 31.42 C ATOM 145 C TYR A 13 3.341 -2.741 -5.229 1.00 44.51 C ATOM 146 O TYR A 13 3.284 -2.197 -4.126 1.00 1.31 O ATOM 147 CB TYR A 13 3.560 -0.660 -6.600 1.00 11.40 C ATOM 148 CG TYR A 13 5.046 -0.716 -6.328 1.00 23.13 C ATOM 149 CD1 TYR A 13 5.820 -1.765 -6.808 1.00 2.12 C ATOM 150 CD2 TYR A 13 5.675 0.279 -5.590 1.00 51.02 C ATOM 151 CE1 TYR A 13 7.179 -1.822 -6.560 1.00 54.44 C ATOM 152 CE2 TYR A 13 7.033 0.232 -5.340 1.00 2.32 C ATOM 153 CZ TYR A 13 7.780 -0.820 -5.827 1.00 21.51 C ATOM 154 OH TYR A 13 9.132 -0.871 -5.578 1.00 65.24 O ATOM 0 H TYR A 13 1.105 -0.936 -6.120 1.00 73.33 H new ATOM 0 HA TYR A 13 3.121 -2.625 -7.353 1.00 31.42 H new ATOM 0 HB2 TYR A 13 3.397 -0.262 -7.601 1.00 11.40 H new ATOM 0 HB3 TYR A 13 3.097 0.036 -5.901 1.00 11.40 H new ATOM 0 HD1 TYR A 13 5.352 -2.549 -7.385 1.00 2.12 H new ATOM 0 HD2 TYR A 13 5.093 1.103 -5.205 1.00 51.02 H new ATOM 0 HE1 TYR A 13 7.766 -2.646 -6.938 1.00 54.44 H new ATOM 0 HE2 TYR A 13 7.507 1.015 -4.766 1.00 2.32 H new ATOM 0 HH TYR A 13 9.286 -0.877 -4.610 1.00 65.24 H new ATOM 164 N TRP A 14 3.813 -3.969 -5.406 1.00 71.25 N ATOM 165 CA TRP A 14 4.301 -4.769 -4.288 1.00 4.43 C ATOM 166 C TRP A 14 5.820 -4.685 -4.183 1.00 24.33 C ATOM 167 O TRP A 14 6.536 -4.986 -5.138 1.00 54.00 O ATOM 168 CB TRP A 14 3.868 -6.226 -4.449 1.00 22.44 C ATOM 169 CG TRP A 14 2.380 -6.409 -4.427 1.00 64.44 C ATOM 170 CD1 TRP A 14 1.524 -6.278 -5.484 1.00 30.54 C ATOM 171 CD2 TRP A 14 1.575 -6.754 -3.296 1.00 3.42 C ATOM 172 NE1 TRP A 14 0.235 -6.522 -5.076 1.00 12.54 N ATOM 173 CE2 TRP A 14 0.239 -6.815 -3.738 1.00 72.21 C ATOM 174 CE3 TRP A 14 1.852 -7.018 -1.952 1.00 3.23 C ATOM 175 CZ2 TRP A 14 -0.814 -7.129 -2.883 1.00 63.13 C ATOM 176 CZ3 TRP A 14 0.806 -7.329 -1.104 1.00 12.21 C ATOM 177 CH2 TRP A 14 -0.514 -7.383 -1.572 1.00 63.42 C ATOM 0 H TRP A 14 3.868 -4.433 -6.313 1.00 71.25 H new ATOM 0 HA TRP A 14 3.869 -4.369 -3.371 1.00 4.43 H new ATOM 0 HB2 TRP A 14 4.261 -6.613 -5.389 1.00 22.44 H new ATOM 0 HB3 TRP A 14 4.312 -6.820 -3.650 1.00 22.44 H new ATOM 0 HD1 TRP A 14 1.817 -6.021 -6.491 1.00 30.54 H new ATOM 0 HE1 TRP A 14 -0.591 -6.490 -5.673 1.00 12.54 H new ATOM 0 HE3 TRP A 14 2.866 -6.980 -1.582 1.00 3.23 H new ATOM 0 HZ2 TRP A 14 -1.832 -7.171 -3.242 1.00 63.13 H new ATOM 0 HZ3 TRP A 14 1.009 -7.534 -0.063 1.00 12.21 H new ATOM 0 HH2 TRP A 14 -1.310 -7.630 -0.885 1.00 63.42 H new ATOM 188 N PHE A 15 6.307 -4.278 -3.015 1.00 3.40 N ATOM 189 CA PHE A 15 7.741 -4.154 -2.786 1.00 24.21 C ATOM 190 C PHE A 15 8.406 -5.528 -2.751 1.00 63.23 C ATOM 191 O PHE A 15 8.135 -6.338 -1.865 1.00 25.14 O ATOM 192 CB PHE A 15 8.008 -3.414 -1.475 1.00 10.54 C ATOM 193 CG PHE A 15 8.085 -1.922 -1.633 1.00 53.33 C ATOM 194 CD1 PHE A 15 8.993 -1.351 -2.510 1.00 71.04 C ATOM 195 CD2 PHE A 15 7.247 -1.091 -0.906 1.00 5.43 C ATOM 196 CE1 PHE A 15 9.065 0.022 -2.660 1.00 32.21 C ATOM 197 CE2 PHE A 15 7.315 0.282 -1.051 1.00 44.32 C ATOM 198 CZ PHE A 15 8.226 0.839 -1.928 1.00 74.03 C ATOM 0 H PHE A 15 5.729 -4.029 -2.213 1.00 3.40 H new ATOM 0 HA PHE A 15 8.167 -3.583 -3.611 1.00 24.21 H new ATOM 0 HB2 PHE A 15 7.218 -3.656 -0.764 1.00 10.54 H new ATOM 0 HB3 PHE A 15 8.944 -3.775 -1.048 1.00 10.54 H new ATOM 0 HD1 PHE A 15 9.652 -1.986 -3.083 1.00 71.04 H new ATOM 0 HD2 PHE A 15 6.533 -1.521 -0.219 1.00 5.43 H new ATOM 0 HE1 PHE A 15 9.776 0.454 -3.348 1.00 32.21 H new ATOM 0 HE2 PHE A 15 6.656 0.919 -0.479 1.00 44.32 H new ATOM 0 HZ PHE A 15 8.282 1.912 -2.041 1.00 74.03 H new ATOM 208 N TYR A 16 9.276 -5.782 -3.722 1.00 5.20 N ATOM 209 CA TYR A 16 9.978 -7.057 -3.805 1.00 1.14 C ATOM 210 C TYR A 16 8.996 -8.223 -3.756 1.00 72.23 C ATOM 211 O TYR A 16 8.984 -9.002 -2.802 1.00 10.51 O ATOM 212 CB TYR A 16 10.991 -7.182 -2.666 1.00 13.44 C ATOM 213 CG TYR A 16 12.098 -6.154 -2.725 1.00 22.13 C ATOM 214 CD1 TYR A 16 11.862 -4.828 -2.386 1.00 12.12 C ATOM 215 CD2 TYR A 16 13.382 -6.510 -3.121 1.00 22.13 C ATOM 216 CE1 TYR A 16 12.870 -3.886 -2.440 1.00 4.43 C ATOM 217 CE2 TYR A 16 14.398 -5.575 -3.176 1.00 11.24 C ATOM 218 CZ TYR A 16 14.136 -4.265 -2.835 1.00 5.54 C ATOM 219 OH TYR A 16 15.145 -3.329 -2.888 1.00 61.24 O ATOM 0 H TYR A 16 9.512 -5.122 -4.463 1.00 5.20 H new ATOM 0 HA TYR A 16 10.507 -7.089 -4.757 1.00 1.14 H new ATOM 0 HB2 TYR A 16 10.468 -7.087 -1.714 1.00 13.44 H new ATOM 0 HB3 TYR A 16 11.431 -8.179 -2.690 1.00 13.44 H new ATOM 0 HD1 TYR A 16 10.872 -4.528 -2.075 1.00 12.12 H new ATOM 0 HD2 TYR A 16 13.589 -7.535 -3.390 1.00 22.13 H new ATOM 0 HE1 TYR A 16 12.668 -2.859 -2.175 1.00 4.43 H new ATOM 0 HE2 TYR A 16 15.391 -5.868 -3.484 1.00 11.24 H new ATOM 0 HH TYR A 16 15.975 -3.759 -3.184 1.00 61.24 H new ATOM 229 N ARG A 17 8.172 -8.338 -4.793 1.00 74.21 N ATOM 230 CA ARG A 17 7.185 -9.409 -4.870 1.00 40.40 C ATOM 231 C ARG A 17 6.903 -9.785 -6.322 1.00 52.40 C ATOM 232 O ARG A 17 5.912 -9.360 -6.918 1.00 4.04 O ATOM 233 CB ARG A 17 5.887 -8.984 -4.181 1.00 63.22 C ATOM 234 CG ARG A 17 5.671 -9.647 -2.830 1.00 32.12 C ATOM 235 CD ARG A 17 4.873 -8.754 -1.893 1.00 52.43 C ATOM 236 NE ARG A 17 4.412 -9.474 -0.710 1.00 22.15 N ATOM 237 CZ ARG A 17 4.054 -8.877 0.422 1.00 52.41 C ATOM 238 NH1 ARG A 17 4.101 -7.556 0.521 1.00 21.45 N ATOM 239 NH2 ARG A 17 3.646 -9.601 1.456 1.00 60.44 N ATOM 0 H ARG A 17 8.168 -7.703 -5.591 1.00 74.21 H new ATOM 0 HA ARG A 17 7.591 -10.282 -4.359 1.00 40.40 H new ATOM 0 HB2 ARG A 17 5.893 -7.902 -4.049 1.00 63.22 H new ATOM 0 HB3 ARG A 17 5.045 -9.221 -4.832 1.00 63.22 H new ATOM 0 HG2 ARG A 17 5.147 -10.593 -2.967 1.00 32.12 H new ATOM 0 HG3 ARG A 17 6.636 -9.880 -2.379 1.00 32.12 H new ATOM 0 HD2 ARG A 17 5.489 -7.909 -1.586 1.00 52.43 H new ATOM 0 HD3 ARG A 17 4.014 -8.345 -2.426 1.00 52.43 H new ATOM 0 HE ARG A 17 4.362 -10.492 -0.755 1.00 22.15 H new ATOM 0 HH11 ARG A 17 4.412 -6.996 -0.273 1.00 21.45 H new ATOM 0 HH12 ARG A 17 3.826 -7.100 1.391 1.00 21.45 H new ATOM 0 HH21 ARG A 17 3.607 -10.618 1.383 1.00 60.44 H new ATOM 0 HH22 ARG A 17 3.372 -9.141 2.324 1.00 60.44 H new ATOM 253 N PRO A 18 7.793 -10.600 -6.907 1.00 22.43 N ATOM 254 CA PRO A 18 7.662 -11.051 -8.295 1.00 21.03 C ATOM 255 C PRO A 18 6.502 -12.024 -8.481 1.00 2.14 C ATOM 256 O PRO A 18 6.152 -12.379 -9.607 1.00 23.44 O ATOM 257 CB PRO A 18 8.996 -11.751 -8.568 1.00 53.31 C ATOM 258 CG PRO A 18 9.477 -12.187 -7.228 1.00 11.31 C ATOM 259 CD PRO A 18 8.998 -11.145 -6.256 1.00 53.42 C ATOM 0 HA PRO A 18 7.452 -10.225 -8.974 1.00 21.03 H new ATOM 0 HB2 PRO A 18 8.867 -12.601 -9.238 1.00 53.31 H new ATOM 0 HB3 PRO A 18 9.707 -11.076 -9.043 1.00 53.31 H new ATOM 0 HG2 PRO A 18 9.081 -13.170 -6.972 1.00 11.31 H new ATOM 0 HG3 PRO A 18 10.564 -12.266 -7.211 1.00 11.31 H new ATOM 0 HD2 PRO A 18 8.768 -11.579 -5.283 1.00 53.42 H new ATOM 0 HD3 PRO A 18 9.750 -10.373 -6.091 1.00 53.42 H new ATOM 267 N SER A 19 5.910 -12.451 -7.370 1.00 41.21 N ATOM 268 CA SER A 19 4.792 -13.386 -7.411 1.00 63.41 C ATOM 269 C SER A 19 3.610 -12.854 -6.609 1.00 14.44 C ATOM 270 O SER A 19 3.675 -12.742 -5.384 1.00 31.41 O ATOM 271 CB SER A 19 5.220 -14.750 -6.867 1.00 51.12 C ATOM 272 OG SER A 19 6.012 -15.450 -7.811 1.00 33.40 O ATOM 0 H SER A 19 6.186 -12.164 -6.431 1.00 41.21 H new ATOM 0 HA SER A 19 4.482 -13.499 -8.450 1.00 63.41 H new ATOM 0 HB2 SER A 19 5.783 -14.616 -5.943 1.00 51.12 H new ATOM 0 HB3 SER A 19 4.337 -15.340 -6.620 1.00 51.12 H new ATOM 0 HG SER A 19 6.274 -16.318 -7.439 1.00 33.40 H new ATOM 278 N CYS A 20 2.528 -12.525 -7.307 1.00 23.31 N ATOM 279 CA CYS A 20 1.329 -12.003 -6.661 1.00 44.23 C ATOM 280 C CYS A 20 0.890 -12.910 -5.515 1.00 60.42 C ATOM 281 O CYS A 20 1.187 -14.105 -5.487 1.00 53.04 O ATOM 282 CB CYS A 20 0.196 -11.865 -7.679 1.00 71.22 C ATOM 283 SG CYS A 20 0.490 -10.594 -8.952 1.00 14.02 S ATOM 0 H CYS A 20 2.457 -12.611 -8.321 1.00 23.31 H new ATOM 0 HA CYS A 20 1.564 -11.020 -6.253 1.00 44.23 H new ATOM 0 HB2 CYS A 20 0.043 -12.826 -8.169 1.00 71.22 H new ATOM 0 HB3 CYS A 20 -0.727 -11.627 -7.150 1.00 71.22 H new ATOM 288 N PRO A 21 0.166 -12.331 -4.546 1.00 44.33 N ATOM 289 CA PRO A 21 -0.330 -13.067 -3.380 1.00 72.34 C ATOM 290 C PRO A 21 -1.431 -14.056 -3.745 1.00 73.53 C ATOM 291 O PRO A 21 -1.737 -14.255 -4.922 1.00 14.04 O ATOM 292 CB PRO A 21 -0.882 -11.964 -2.473 1.00 24.53 C ATOM 293 CG PRO A 21 -1.229 -10.851 -3.398 1.00 52.42 C ATOM 294 CD PRO A 21 -0.225 -10.911 -4.514 1.00 65.23 C ATOM 0 HA PRO A 21 0.451 -13.669 -2.916 1.00 72.34 H new ATOM 0 HB2 PRO A 21 -1.757 -12.307 -1.921 1.00 24.53 H new ATOM 0 HB3 PRO A 21 -0.142 -11.650 -1.736 1.00 24.53 H new ATOM 0 HG2 PRO A 21 -2.244 -10.963 -3.780 1.00 52.42 H new ATOM 0 HG3 PRO A 21 -1.186 -9.890 -2.886 1.00 52.42 H new ATOM 0 HD2 PRO A 21 -0.658 -10.592 -5.462 1.00 65.23 H new ATOM 0 HD3 PRO A 21 0.630 -10.263 -4.321 1.00 65.23 H new ATOM 302 N THR A 22 -2.024 -14.677 -2.730 1.00 12.55 N ATOM 303 CA THR A 22 -3.091 -15.646 -2.945 1.00 31.45 C ATOM 304 C THR A 22 -4.414 -15.142 -2.381 1.00 31.22 C ATOM 305 O THR A 22 -5.486 -15.543 -2.834 1.00 31.42 O ATOM 306 CB THR A 22 -2.754 -17.004 -2.298 1.00 15.25 C ATOM 307 OG1 THR A 22 -2.394 -16.816 -0.924 1.00 50.13 O ATOM 308 CG2 THR A 22 -1.614 -17.688 -3.037 1.00 14.53 C ATOM 0 H THR A 22 -1.783 -14.526 -1.750 1.00 12.55 H new ATOM 0 HA THR A 22 -3.186 -15.778 -4.023 1.00 31.45 H new ATOM 0 HB THR A 22 -3.638 -17.639 -2.358 1.00 15.25 H new ATOM 0 HG1 THR A 22 -2.183 -17.683 -0.519 1.00 50.13 H new ATOM 0 HG21 THR A 22 -1.394 -18.644 -2.562 1.00 14.53 H new ATOM 0 HG22 THR A 22 -1.902 -17.856 -4.075 1.00 14.53 H new ATOM 0 HG23 THR A 22 -0.727 -17.055 -3.005 1.00 14.53 H new ATOM 316 N ASP A 23 -4.332 -14.259 -1.391 1.00 71.34 N ATOM 317 CA ASP A 23 -5.525 -13.698 -0.767 1.00 11.10 C ATOM 318 C ASP A 23 -6.181 -12.665 -1.679 1.00 23.40 C ATOM 319 O ASP A 23 -7.369 -12.372 -1.547 1.00 41.20 O ATOM 320 CB ASP A 23 -5.170 -13.058 0.576 1.00 34.05 C ATOM 321 CG ASP A 23 -5.025 -14.082 1.684 1.00 4.11 C ATOM 322 OD1 ASP A 23 -5.880 -14.988 1.772 1.00 53.12 O ATOM 323 OD2 ASP A 23 -4.055 -13.979 2.464 1.00 62.22 O ATOM 0 H ASP A 23 -3.453 -13.917 -1.004 1.00 71.34 H new ATOM 0 HA ASP A 23 -6.233 -14.509 -0.599 1.00 11.10 H new ATOM 0 HB2 ASP A 23 -4.238 -12.502 0.475 1.00 34.05 H new ATOM 0 HB3 ASP A 23 -5.943 -12.339 0.848 1.00 34.05 H new ATOM 328 N ARG A 24 -5.398 -12.117 -2.603 1.00 5.11 N ATOM 329 CA ARG A 24 -5.902 -11.115 -3.534 1.00 70.20 C ATOM 330 C ARG A 24 -6.451 -11.774 -4.796 1.00 63.22 C ATOM 331 O ARG A 24 -6.337 -12.986 -4.976 1.00 72.42 O ATOM 332 CB ARG A 24 -4.794 -10.127 -3.903 1.00 62.41 C ATOM 333 CG ARG A 24 -4.088 -9.526 -2.698 1.00 72.30 C ATOM 334 CD ARG A 24 -4.953 -8.480 -2.011 1.00 22.32 C ATOM 335 NE ARG A 24 -4.579 -7.122 -2.397 1.00 31.43 N ATOM 336 CZ ARG A 24 -4.968 -6.038 -1.735 1.00 42.21 C ATOM 337 NH1 ARG A 24 -5.737 -6.152 -0.662 1.00 13.10 N ATOM 338 NH2 ARG A 24 -4.586 -4.836 -2.149 1.00 1.03 N ATOM 0 H ARG A 24 -4.413 -12.350 -2.727 1.00 5.11 H new ATOM 0 HA ARG A 24 -6.712 -10.575 -3.044 1.00 70.20 H new ATOM 0 HB2 ARG A 24 -4.059 -10.635 -4.528 1.00 62.41 H new ATOM 0 HB3 ARG A 24 -5.221 -9.323 -4.502 1.00 62.41 H new ATOM 0 HG2 ARG A 24 -3.838 -10.316 -1.990 1.00 72.30 H new ATOM 0 HG3 ARG A 24 -3.148 -9.073 -3.014 1.00 72.30 H new ATOM 0 HD2 ARG A 24 -5.999 -8.653 -2.262 1.00 22.32 H new ATOM 0 HD3 ARG A 24 -4.862 -8.588 -0.930 1.00 22.32 H new ATOM 0 HE ARG A 24 -3.987 -6.999 -3.219 1.00 31.43 H new ATOM 0 HH11 ARG A 24 -6.032 -7.074 -0.342 1.00 13.10 H new ATOM 0 HH12 ARG A 24 -6.034 -5.317 -0.156 1.00 13.10 H new ATOM 0 HH21 ARG A 24 -3.994 -4.745 -2.975 1.00 1.03 H new ATOM 0 HH22 ARG A 24 -4.884 -4.003 -1.641 1.00 1.03 H new ATOM 352 N GLY A 25 -7.046 -10.967 -5.669 1.00 1.41 N ATOM 353 CA GLY A 25 -7.605 -11.489 -6.902 1.00 63.53 C ATOM 354 C GLY A 25 -6.973 -10.868 -8.133 1.00 50.22 C ATOM 355 O GLY A 25 -7.653 -10.213 -8.924 1.00 21.15 O ATOM 0 H GLY A 25 -7.151 -9.960 -5.544 1.00 1.41 H new ATOM 0 HA2 GLY A 25 -7.466 -12.570 -6.932 1.00 63.53 H new ATOM 0 HA3 GLY A 25 -8.679 -11.305 -6.917 1.00 63.53 H new ATOM 359 N TYR A 26 -5.671 -11.072 -8.295 1.00 61.34 N ATOM 360 CA TYR A 26 -4.947 -10.523 -9.436 1.00 71.33 C ATOM 361 C TYR A 26 -4.857 -11.545 -10.566 1.00 31.24 C ATOM 362 O TYR A 26 -5.109 -12.734 -10.367 1.00 72.22 O ATOM 363 CB TYR A 26 -3.543 -10.088 -9.015 1.00 11.43 C ATOM 364 CG TYR A 26 -3.535 -9.079 -7.889 1.00 11.45 C ATOM 365 CD1 TYR A 26 -4.254 -7.894 -7.987 1.00 1.23 C ATOM 366 CD2 TYR A 26 -2.807 -9.310 -6.727 1.00 54.40 C ATOM 367 CE1 TYR A 26 -4.249 -6.968 -6.960 1.00 41.04 C ATOM 368 CE2 TYR A 26 -2.798 -8.391 -5.696 1.00 14.24 C ATOM 369 CZ TYR A 26 -3.520 -7.221 -5.818 1.00 12.02 C ATOM 370 OH TYR A 26 -3.512 -6.303 -4.792 1.00 72.24 O ATOM 0 H TYR A 26 -5.095 -11.614 -7.651 1.00 61.34 H new ATOM 0 HA TYR A 26 -5.496 -9.654 -9.798 1.00 71.33 H new ATOM 0 HB2 TYR A 26 -2.976 -10.967 -8.708 1.00 11.43 H new ATOM 0 HB3 TYR A 26 -3.030 -9.662 -9.877 1.00 11.43 H new ATOM 0 HD1 TYR A 26 -4.826 -7.693 -8.880 1.00 1.23 H new ATOM 0 HD2 TYR A 26 -2.239 -10.223 -6.629 1.00 54.40 H new ATOM 0 HE1 TYR A 26 -4.813 -6.052 -7.052 1.00 41.04 H new ATOM 0 HE2 TYR A 26 -2.229 -8.587 -4.799 1.00 14.24 H new ATOM 0 HH TYR A 26 -2.628 -5.884 -4.735 1.00 72.24 H new ATOM 380 N THR A 27 -4.495 -11.072 -11.755 1.00 12.21 N ATOM 381 CA THR A 27 -4.371 -11.942 -12.917 1.00 54.45 C ATOM 382 C THR A 27 -3.061 -11.691 -13.655 1.00 24.15 C ATOM 383 O THR A 27 -2.345 -12.629 -14.003 1.00 2.23 O ATOM 384 CB THR A 27 -5.544 -11.741 -13.896 1.00 41.04 C ATOM 385 OG1 THR A 27 -5.539 -10.400 -14.398 1.00 13.22 O ATOM 386 CG2 THR A 27 -6.873 -12.029 -13.214 1.00 44.43 C ATOM 0 H THR A 27 -4.283 -10.091 -11.938 1.00 12.21 H new ATOM 0 HA THR A 27 -4.386 -12.967 -12.547 1.00 54.45 H new ATOM 0 HB THR A 27 -5.421 -12.438 -14.725 1.00 41.04 H new ATOM 0 HG1 THR A 27 -6.286 -10.281 -15.021 1.00 13.22 H new ATOM 0 HG21 THR A 27 -7.686 -11.880 -13.924 1.00 44.43 H new ATOM 0 HG22 THR A 27 -6.884 -13.060 -12.860 1.00 44.43 H new ATOM 0 HG23 THR A 27 -7.002 -11.353 -12.368 1.00 44.43 H new ATOM 394 N GLY A 28 -2.752 -10.419 -13.888 1.00 63.11 N ATOM 395 CA GLY A 28 -1.526 -10.069 -14.582 1.00 40.43 C ATOM 396 C GLY A 28 -0.555 -9.314 -13.697 1.00 1.22 C ATOM 397 O GLY A 28 -0.964 -8.517 -12.853 1.00 0.23 O ATOM 0 H GLY A 28 -3.328 -9.625 -13.609 1.00 63.11 H new ATOM 0 HA2 GLY A 28 -1.048 -10.977 -14.949 1.00 40.43 H new ATOM 0 HA3 GLY A 28 -1.767 -9.461 -15.454 1.00 40.43 H new ATOM 401 N SER A 29 0.736 -9.565 -13.889 1.00 22.31 N ATOM 402 CA SER A 29 1.769 -8.908 -13.097 1.00 43.53 C ATOM 403 C SER A 29 2.861 -8.337 -13.997 1.00 4.43 C ATOM 404 O SER A 29 3.352 -9.012 -14.902 1.00 42.51 O ATOM 405 CB SER A 29 2.379 -9.891 -12.096 1.00 52.13 C ATOM 406 OG SER A 29 3.239 -10.811 -12.746 1.00 3.12 O ATOM 0 H SER A 29 1.092 -10.219 -14.586 1.00 22.31 H new ATOM 0 HA SER A 29 1.305 -8.087 -12.550 1.00 43.53 H new ATOM 0 HB2 SER A 29 2.935 -9.343 -11.336 1.00 52.13 H new ATOM 0 HB3 SER A 29 1.584 -10.432 -11.582 1.00 52.13 H new ATOM 0 HG SER A 29 3.618 -11.428 -12.085 1.00 3.12 H new ATOM 412 N CYS A 30 3.238 -7.088 -13.740 1.00 50.43 N ATOM 413 CA CYS A 30 4.271 -6.424 -14.526 1.00 1.43 C ATOM 414 C CYS A 30 5.485 -6.095 -13.660 1.00 33.42 C ATOM 415 O CYS A 30 5.373 -5.385 -12.661 1.00 10.21 O ATOM 416 CB CYS A 30 3.719 -5.143 -15.155 1.00 74.53 C ATOM 417 SG CYS A 30 2.109 -5.356 -15.982 1.00 31.10 S ATOM 0 H CYS A 30 2.843 -6.516 -12.993 1.00 50.43 H new ATOM 0 HA CYS A 30 4.584 -7.104 -15.318 1.00 1.43 H new ATOM 0 HB2 CYS A 30 3.620 -4.384 -14.380 1.00 74.53 H new ATOM 0 HB3 CYS A 30 4.441 -4.766 -15.880 1.00 74.53 H new ATOM 422 N ARG A 31 6.642 -6.618 -14.052 1.00 50.53 N ATOM 423 CA ARG A 31 7.877 -6.381 -13.312 1.00 55.52 C ATOM 424 C ARG A 31 8.097 -4.888 -13.086 1.00 52.21 C ATOM 425 O ARG A 31 8.012 -4.089 -14.019 1.00 55.44 O ATOM 426 CB ARG A 31 9.068 -6.975 -14.065 1.00 24.24 C ATOM 427 CG ARG A 31 9.255 -8.466 -13.831 1.00 52.42 C ATOM 428 CD ARG A 31 8.134 -9.273 -14.467 1.00 61.24 C ATOM 429 NE ARG A 31 8.508 -10.672 -14.658 1.00 72.04 N ATOM 430 CZ ARG A 31 9.301 -11.094 -15.637 1.00 2.33 C ATOM 431 NH1 ARG A 31 9.802 -10.230 -16.508 1.00 11.52 N ATOM 432 NH2 ARG A 31 9.596 -12.383 -15.744 1.00 32.52 N ATOM 0 H ARG A 31 6.751 -7.208 -14.877 1.00 50.53 H new ATOM 0 HA ARG A 31 7.790 -6.869 -12.341 1.00 55.52 H new ATOM 0 HB2 ARG A 31 8.938 -6.797 -15.132 1.00 24.24 H new ATOM 0 HB3 ARG A 31 9.975 -6.452 -13.763 1.00 24.24 H new ATOM 0 HG2 ARG A 31 10.213 -8.783 -14.244 1.00 52.42 H new ATOM 0 HG3 ARG A 31 9.287 -8.666 -12.760 1.00 52.42 H new ATOM 0 HD2 ARG A 31 7.245 -9.218 -13.838 1.00 61.24 H new ATOM 0 HD3 ARG A 31 7.871 -8.833 -15.429 1.00 61.24 H new ATOM 0 HE ARG A 31 8.140 -11.363 -14.004 1.00 72.04 H new ATOM 0 HH11 ARG A 31 9.579 -9.238 -16.428 1.00 11.52 H new ATOM 0 HH12 ARG A 31 10.410 -10.557 -17.258 1.00 11.52 H new ATOM 0 HH21 ARG A 31 9.214 -13.051 -15.074 1.00 32.52 H new ATOM 0 HH22 ARG A 31 10.205 -12.706 -16.496 1.00 32.52 H new ATOM 446 N TYR A 32 8.381 -4.519 -11.842 1.00 72.21 N ATOM 447 CA TYR A 32 8.610 -3.122 -11.492 1.00 23.32 C ATOM 448 C TYR A 32 10.098 -2.848 -11.294 1.00 42.11 C ATOM 449 O TYR A 32 10.915 -3.769 -11.289 1.00 5.25 O ATOM 450 CB TYR A 32 7.840 -2.760 -10.222 1.00 24.15 C ATOM 451 CG TYR A 32 7.421 -1.309 -10.161 1.00 5.44 C ATOM 452 CD1 TYR A 32 6.396 -0.826 -10.964 1.00 72.42 C ATOM 453 CD2 TYR A 32 8.052 -0.419 -9.299 1.00 23.21 C ATOM 454 CE1 TYR A 32 6.011 0.499 -10.912 1.00 41.20 C ATOM 455 CE2 TYR A 32 7.673 0.908 -9.240 1.00 14.42 C ATOM 456 CZ TYR A 32 6.652 1.363 -10.048 1.00 71.43 C ATOM 457 OH TYR A 32 6.270 2.684 -9.992 1.00 42.12 O ATOM 0 H TYR A 32 8.458 -5.168 -11.059 1.00 72.21 H new ATOM 0 HA TYR A 32 8.251 -2.504 -12.315 1.00 23.32 H new ATOM 0 HB2 TYR A 32 6.952 -3.389 -10.154 1.00 24.15 H new ATOM 0 HB3 TYR A 32 8.459 -2.987 -9.354 1.00 24.15 H new ATOM 0 HD1 TYR A 32 5.891 -1.499 -11.641 1.00 72.42 H new ATOM 0 HD2 TYR A 32 8.852 -0.771 -8.665 1.00 23.21 H new ATOM 0 HE1 TYR A 32 5.212 0.857 -11.544 1.00 41.20 H new ATOM 0 HE2 TYR A 32 8.174 1.586 -8.565 1.00 14.42 H new ATOM 0 HH TYR A 32 6.820 3.156 -9.333 1.00 42.12 H new ATOM 467 N PHE A 33 10.442 -1.575 -11.133 1.00 34.22 N ATOM 468 CA PHE A 33 11.830 -1.177 -10.934 1.00 43.12 C ATOM 469 C PHE A 33 12.443 -1.911 -9.745 1.00 12.04 C ATOM 470 O PHE A 33 13.494 -2.542 -9.863 1.00 15.22 O ATOM 471 CB PHE A 33 11.925 0.335 -10.719 1.00 35.40 C ATOM 472 CG PHE A 33 13.276 0.904 -11.044 1.00 24.14 C ATOM 473 CD1 PHE A 33 13.594 1.272 -12.341 1.00 3.03 C ATOM 474 CD2 PHE A 33 14.228 1.072 -10.051 1.00 63.11 C ATOM 475 CE1 PHE A 33 14.837 1.795 -12.643 1.00 42.21 C ATOM 476 CE2 PHE A 33 15.473 1.595 -10.347 1.00 3.15 C ATOM 477 CZ PHE A 33 15.777 1.958 -11.645 1.00 2.35 C ATOM 0 H PHE A 33 9.778 -0.801 -11.136 1.00 34.22 H new ATOM 0 HA PHE A 33 12.389 -1.445 -11.831 1.00 43.12 H new ATOM 0 HB2 PHE A 33 11.174 0.829 -11.335 1.00 35.40 H new ATOM 0 HB3 PHE A 33 11.685 0.562 -9.680 1.00 35.40 H new ATOM 0 HD1 PHE A 33 12.862 1.149 -13.125 1.00 3.03 H new ATOM 0 HD2 PHE A 33 13.995 0.791 -9.035 1.00 63.11 H new ATOM 0 HE1 PHE A 33 15.073 2.076 -13.659 1.00 42.21 H new ATOM 0 HE2 PHE A 33 16.207 1.720 -9.565 1.00 3.15 H new ATOM 0 HZ PHE A 33 16.748 2.369 -11.879 1.00 2.35 H new ATOM 487 N LEU A 34 11.777 -1.824 -8.598 1.00 1.10 N ATOM 488 CA LEU A 34 12.254 -2.479 -7.385 1.00 65.14 C ATOM 489 C LEU A 34 11.448 -3.740 -7.093 1.00 55.32 C ATOM 490 O LEU A 34 12.007 -4.790 -6.784 1.00 64.40 O ATOM 491 CB LEU A 34 12.171 -1.519 -6.197 1.00 34.10 C ATOM 492 CG LEU A 34 13.378 -0.605 -5.986 1.00 74.11 C ATOM 493 CD1 LEU A 34 12.944 0.723 -5.385 1.00 15.41 C ATOM 494 CD2 LEU A 34 14.411 -1.282 -5.097 1.00 74.11 C ATOM 0 H LEU A 34 10.906 -1.306 -8.483 1.00 1.10 H new ATOM 0 HA LEU A 34 13.294 -2.764 -7.541 1.00 65.14 H new ATOM 0 HB2 LEU A 34 11.286 -0.895 -6.321 1.00 34.10 H new ATOM 0 HB3 LEU A 34 12.023 -2.106 -5.291 1.00 34.10 H new ATOM 0 HG LEU A 34 13.835 -0.409 -6.956 1.00 74.11 H new ATOM 0 HD11 LEU A 34 13.817 1.360 -5.242 1.00 15.41 H new ATOM 0 HD12 LEU A 34 12.242 1.215 -6.058 1.00 15.41 H new ATOM 0 HD13 LEU A 34 12.462 0.547 -4.423 1.00 15.41 H new ATOM 0 HD21 LEU A 34 15.263 -0.617 -4.958 1.00 74.11 H new ATOM 0 HD22 LEU A 34 13.965 -1.508 -4.128 1.00 74.11 H new ATOM 0 HD23 LEU A 34 14.746 -2.207 -5.567 1.00 74.11 H new ATOM 506 N GLY A 35 10.126 -3.628 -7.196 1.00 3.32 N ATOM 507 CA GLY A 35 9.263 -4.765 -6.942 1.00 21.43 C ATOM 508 C GLY A 35 8.486 -5.191 -8.172 1.00 42.30 C ATOM 509 O GLY A 35 9.061 -5.378 -9.245 1.00 41.24 O ATOM 0 H GLY A 35 9.639 -2.769 -7.451 1.00 3.32 H new ATOM 0 HA2 GLY A 35 9.865 -5.602 -6.589 1.00 21.43 H new ATOM 0 HA3 GLY A 35 8.564 -4.515 -6.143 1.00 21.43 H new ATOM 513 N THR A 36 7.175 -5.346 -8.018 1.00 74.22 N ATOM 514 CA THR A 36 6.319 -5.754 -9.124 1.00 72.34 C ATOM 515 C THR A 36 4.946 -5.098 -9.029 1.00 20.01 C ATOM 516 O THR A 36 4.547 -4.623 -7.965 1.00 53.32 O ATOM 517 CB THR A 36 6.142 -7.284 -9.163 1.00 51.45 C ATOM 518 OG1 THR A 36 7.378 -7.928 -8.836 1.00 21.31 O ATOM 519 CG2 THR A 36 5.675 -7.741 -10.537 1.00 52.31 C ATOM 0 H THR A 36 6.683 -5.195 -7.137 1.00 74.22 H new ATOM 0 HA THR A 36 6.811 -5.429 -10.040 1.00 72.34 H new ATOM 0 HB THR A 36 5.384 -7.558 -8.430 1.00 51.45 H new ATOM 0 HG1 THR A 36 7.820 -8.224 -9.659 1.00 21.31 H new ATOM 0 HG21 THR A 36 5.557 -8.825 -10.539 1.00 52.31 H new ATOM 0 HG22 THR A 36 4.720 -7.272 -10.771 1.00 52.31 H new ATOM 0 HG23 THR A 36 6.413 -7.455 -11.286 1.00 52.31 H new ATOM 527 N CYS A 37 4.228 -5.075 -10.147 1.00 54.00 N ATOM 528 CA CYS A 37 2.899 -4.477 -10.189 1.00 52.15 C ATOM 529 C CYS A 37 1.837 -5.532 -10.484 1.00 52.23 C ATOM 530 O CYS A 37 1.758 -6.057 -11.595 1.00 42.13 O ATOM 531 CB CYS A 37 2.846 -3.375 -11.249 1.00 51.24 C ATOM 532 SG CYS A 37 1.311 -2.395 -11.227 1.00 54.22 S ATOM 0 H CYS A 37 4.544 -5.463 -11.036 1.00 54.00 H new ATOM 0 HA CYS A 37 2.693 -4.042 -9.211 1.00 52.15 H new ATOM 0 HB2 CYS A 37 3.694 -2.705 -11.104 1.00 51.24 H new ATOM 0 HB3 CYS A 37 2.962 -3.827 -12.234 1.00 51.24 H new ATOM 537 N CYS A 38 1.020 -5.838 -9.482 1.00 25.22 N ATOM 538 CA CYS A 38 -0.037 -6.831 -9.632 1.00 14.12 C ATOM 539 C CYS A 38 -1.360 -6.164 -10.002 1.00 63.43 C ATOM 540 O CYS A 38 -1.822 -5.253 -9.316 1.00 51.23 O ATOM 541 CB CYS A 38 -0.202 -7.631 -8.338 1.00 43.11 C ATOM 542 SG CYS A 38 1.074 -8.906 -8.084 1.00 44.35 S ATOM 0 H CYS A 38 1.070 -5.412 -8.556 1.00 25.22 H new ATOM 0 HA CYS A 38 0.247 -7.509 -10.437 1.00 14.12 H new ATOM 0 HB2 CYS A 38 -0.186 -6.942 -7.493 1.00 43.11 H new ATOM 0 HB3 CYS A 38 -1.182 -8.108 -8.341 1.00 43.11 H new ATOM 547 N THR A 39 -1.963 -6.627 -11.093 1.00 34.12 N ATOM 548 CA THR A 39 -3.231 -6.077 -11.555 1.00 43.32 C ATOM 549 C THR A 39 -4.306 -7.154 -11.623 1.00 34.30 C ATOM 550 O THR A 39 -4.019 -8.349 -11.696 1.00 42.02 O ATOM 551 CB THR A 39 -3.087 -5.424 -12.944 1.00 13.15 C ATOM 552 OG1 THR A 39 -2.110 -6.130 -13.717 1.00 53.15 O ATOM 553 CG2 THR A 39 -2.680 -3.963 -12.815 1.00 32.14 C ATOM 0 H THR A 39 -1.594 -7.381 -11.672 1.00 34.12 H new ATOM 0 HA THR A 39 -3.527 -5.317 -10.832 1.00 43.32 H new ATOM 0 HB THR A 39 -4.053 -5.473 -13.447 1.00 13.15 H new ATOM 0 HG1 THR A 39 -1.953 -7.012 -13.319 1.00 53.15 H new ATOM 0 HG21 THR A 39 -2.584 -3.523 -13.808 1.00 32.14 H new ATOM 0 HG22 THR A 39 -3.439 -3.422 -12.250 1.00 32.14 H new ATOM 0 HG23 THR A 39 -1.724 -3.896 -12.295 1.00 32.14 H new ATOM 561 N PRO A 40 -5.578 -6.726 -11.598 1.00 41.12 N ATOM 562 CA PRO A 40 -5.933 -5.306 -11.510 1.00 63.32 C ATOM 563 C PRO A 40 -5.602 -4.709 -10.147 1.00 21.43 C ATOM 564 O PRO A 40 -5.168 -5.416 -9.238 1.00 22.20 O ATOM 565 CB PRO A 40 -7.446 -5.305 -11.742 1.00 50.24 C ATOM 566 CG PRO A 40 -7.896 -6.661 -11.319 1.00 43.45 C ATOM 567 CD PRO A 40 -6.766 -7.595 -11.653 1.00 42.32 C ATOM 0 HA PRO A 40 -5.377 -4.701 -12.227 1.00 63.32 H new ATOM 0 HB2 PRO A 40 -7.935 -4.526 -11.158 1.00 50.24 H new ATOM 0 HB3 PRO A 40 -7.686 -5.117 -12.789 1.00 50.24 H new ATOM 0 HG2 PRO A 40 -8.118 -6.683 -10.252 1.00 43.45 H new ATOM 0 HG3 PRO A 40 -8.808 -6.950 -11.841 1.00 43.45 H new ATOM 0 HD2 PRO A 40 -6.698 -8.415 -10.938 1.00 42.32 H new ATOM 0 HD3 PRO A 40 -6.892 -8.042 -12.639 1.00 42.32 H new ATOM 575 N ALA A 41 -5.811 -3.403 -10.012 1.00 25.53 N ATOM 576 CA ALA A 41 -5.537 -2.713 -8.757 1.00 41.13 C ATOM 577 C ALA A 41 -6.642 -2.965 -7.738 1.00 53.45 C ATOM 578 O ALA A 41 -7.750 -2.443 -7.869 1.00 72.40 O ATOM 579 CB ALA A 41 -5.372 -1.220 -9.003 1.00 73.11 C ATOM 0 H ALA A 41 -6.169 -2.803 -10.755 1.00 25.53 H new ATOM 0 HA ALA A 41 -4.607 -3.109 -8.348 1.00 41.13 H new ATOM 0 HB1 ALA A 41 -5.168 -0.716 -8.058 1.00 73.11 H new ATOM 0 HB2 ALA A 41 -4.542 -1.054 -9.690 1.00 73.11 H new ATOM 0 HB3 ALA A 41 -6.288 -0.819 -9.437 1.00 73.11 H new ATOM 585 N ASP A 42 -6.335 -3.767 -6.725 1.00 60.44 N ATOM 586 CA ASP A 42 -7.304 -4.089 -5.684 1.00 13.13 C ATOM 587 C ASP A 42 -7.019 -3.294 -4.413 1.00 62.34 C ATOM 588 O ASP A 42 -7.899 -3.117 -3.570 1.00 30.03 O ATOM 589 CB ASP A 42 -7.279 -5.587 -5.379 1.00 61.31 C ATOM 590 CG ASP A 42 -8.564 -6.069 -4.737 1.00 14.03 C ATOM 591 OD1 ASP A 42 -8.691 -5.951 -3.500 1.00 11.03 O ATOM 592 OD2 ASP A 42 -9.446 -6.562 -5.471 1.00 24.53 O ATOM 0 H ASP A 42 -5.423 -4.206 -6.602 1.00 60.44 H new ATOM 0 HA ASP A 42 -8.295 -3.817 -6.048 1.00 13.13 H new ATOM 0 HB2 ASP A 42 -7.108 -6.140 -6.303 1.00 61.31 H new ATOM 0 HB3 ASP A 42 -6.441 -5.806 -4.717 1.00 61.31 H new TER 597 ASP A 42