USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 315 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 THR N :NH3+ -178:sc= 1.31 (180deg=1.24) USER MOD Single : A 1 THR OG1 : rot 137:sc= 1.29 USER MOD Single : A 2 THR OG1 : rot 147:sc= 0.945 USER MOD Single : A 6 SER OG : rot 180:sc=-0.00148 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.0894 K(o=-0.089,f=-1.6!) USER MOD Single : A 14 ASN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 21 THR OG1 : rot 95:sc= 0.572 USER MOD Single : A 28 THR OG1 : rot 98:sc= 1.25 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 180:sc=0.000967 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -3.47! C(o=-3.5!,f=-3.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -6.824 -0.786 6.110 1.00 0.00 N ATOM 2 CA THR A 1 -5.406 -1.201 6.183 1.00 0.00 C ATOM 3 C THR A 1 -4.822 -1.405 4.786 1.00 0.00 C ATOM 4 O THR A 1 -5.461 -2.003 3.916 1.00 0.00 O ATOM 5 CB THR A 1 -5.262 -2.497 7.007 1.00 0.00 C ATOM 6 OG1 THR A 1 -5.903 -2.336 8.281 1.00 0.00 O ATOM 7 CG2 THR A 1 -3.797 -2.846 7.219 1.00 0.00 C ATOM 0 H1 THR A 1 -7.187 -0.621 7.070 1.00 0.00 H new ATOM 0 H2 THR A 1 -6.901 0.090 5.555 1.00 0.00 H new ATOM 0 H3 THR A 1 -7.382 -1.535 5.653 1.00 0.00 H new ATOM 0 HA THR A 1 -4.851 -0.404 6.677 1.00 0.00 H new ATOM 0 HB THR A 1 -5.737 -3.308 6.454 1.00 0.00 H new ATOM 0 HG1 THR A 1 -6.418 -3.143 8.493 1.00 0.00 H new ATOM 0 HG21 THR A 1 -3.722 -3.764 7.803 1.00 0.00 H new ATOM 0 HG22 THR A 1 -3.314 -2.990 6.253 1.00 0.00 H new ATOM 0 HG23 THR A 1 -3.303 -2.035 7.754 1.00 0.00 H new ATOM 17 N THR A 2 -3.615 -0.890 4.577 1.00 0.00 N ATOM 18 CA THR A 2 -2.939 -0.976 3.291 1.00 0.00 C ATOM 19 C THR A 2 -1.876 -2.081 3.305 1.00 0.00 C ATOM 20 O THR A 2 -1.058 -2.156 4.222 1.00 0.00 O ATOM 21 CB THR A 2 -2.268 0.369 2.951 1.00 0.00 C ATOM 22 OG1 THR A 2 -3.188 1.447 3.186 1.00 0.00 O ATOM 23 CG2 THR A 2 -1.811 0.405 1.502 1.00 0.00 C ATOM 0 H THR A 2 -3.080 -0.402 5.295 1.00 0.00 H new ATOM 0 HA THR A 2 -3.687 -1.214 2.534 1.00 0.00 H new ATOM 0 HB THR A 2 -1.394 0.480 3.593 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.695 2.238 3.489 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.342 1.366 1.292 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.092 -0.396 1.327 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.671 0.270 0.846 1.00 0.00 H new ATOM 31 N CYS A 3 -1.898 -2.930 2.285 1.00 0.00 N ATOM 32 CA CYS A 3 -0.943 -4.029 2.155 1.00 0.00 C ATOM 33 C CYS A 3 -0.372 -4.065 0.737 1.00 0.00 C ATOM 34 O CYS A 3 -1.120 -4.134 -0.243 1.00 0.00 O ATOM 35 CB CYS A 3 -1.617 -5.364 2.503 1.00 0.00 C ATOM 36 SG CYS A 3 -2.152 -5.487 4.248 1.00 0.00 S ATOM 0 H CYS A 3 -2.576 -2.878 1.525 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.122 -3.868 2.854 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.483 -5.503 1.856 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.924 -6.177 2.287 1.00 0.00 H new ATOM 41 N CYS A 4 0.949 -3.997 0.620 1.00 0.00 N ATOM 42 CA CYS A 4 1.595 -3.898 -0.683 1.00 0.00 C ATOM 43 C CYS A 4 2.214 -5.235 -1.114 1.00 0.00 C ATOM 44 O CYS A 4 2.346 -6.148 -0.306 1.00 0.00 O ATOM 45 CB CYS A 4 2.662 -2.798 -0.637 1.00 0.00 C ATOM 46 SG CYS A 4 2.010 -1.130 -0.258 1.00 0.00 S ATOM 0 H CYS A 4 1.593 -4.009 1.411 1.00 0.00 H new ATOM 0 HA CYS A 4 0.838 -3.643 -1.425 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.408 -3.063 0.113 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.175 -2.765 -1.598 1.00 0.00 H new ATOM 51 N PRO A 5 2.540 -5.382 -2.416 1.00 0.00 N ATOM 52 CA PRO A 5 3.224 -6.575 -2.950 1.00 0.00 C ATOM 53 C PRO A 5 4.671 -6.714 -2.476 1.00 0.00 C ATOM 54 O PRO A 5 5.003 -7.576 -1.662 1.00 0.00 O ATOM 55 CB PRO A 5 3.221 -6.351 -4.469 1.00 0.00 C ATOM 56 CG PRO A 5 2.202 -5.294 -4.710 1.00 0.00 C ATOM 57 CD PRO A 5 2.220 -4.425 -3.486 1.00 0.00 C ATOM 0 HA PRO A 5 2.719 -7.482 -2.617 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.203 -6.037 -4.822 1.00 0.00 H new ATOM 0 HB3 PRO A 5 2.969 -7.268 -5.001 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.440 -4.717 -5.603 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.215 -5.730 -4.866 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.968 -3.636 -3.561 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.259 -3.939 -3.320 1.00 0.00 H new ATOM 65 N SER A 6 5.532 -5.873 -3.027 1.00 0.00 N ATOM 66 CA SER A 6 6.963 -5.923 -2.738 1.00 0.00 C ATOM 67 C SER A 6 7.330 -4.984 -1.584 1.00 0.00 C ATOM 68 O SER A 6 6.584 -4.054 -1.271 1.00 0.00 O ATOM 69 CB SER A 6 7.744 -5.552 -4.002 1.00 0.00 C ATOM 70 OG SER A 6 9.142 -5.631 -3.795 1.00 0.00 O ATOM 0 H SER A 6 5.264 -5.140 -3.684 1.00 0.00 H new ATOM 0 HA SER A 6 7.225 -6.935 -2.430 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.458 -6.219 -4.815 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.478 -4.541 -4.311 1.00 0.00 H new ATOM 0 HG SER A 6 9.609 -5.390 -4.622 1.00 0.00 H new ATOM 76 N ILE A 7 8.499 -5.214 -0.973 1.00 0.00 N ATOM 77 CA ILE A 7 8.950 -4.405 0.161 1.00 0.00 C ATOM 78 C ILE A 7 9.262 -2.983 -0.306 1.00 0.00 C ATOM 79 O ILE A 7 8.936 -2.006 0.369 1.00 0.00 O ATOM 80 CB ILE A 7 10.213 -5.003 0.842 1.00 0.00 C ATOM 81 CG1 ILE A 7 9.971 -6.460 1.259 1.00 0.00 C ATOM 82 CG2 ILE A 7 10.612 -4.162 2.052 1.00 0.00 C ATOM 83 CD1 ILE A 7 11.183 -7.137 1.872 1.00 0.00 C ATOM 0 H ILE A 7 9.147 -5.953 -1.246 1.00 0.00 H new ATOM 0 HA ILE A 7 8.142 -4.397 0.893 1.00 0.00 H new ATOM 0 HB ILE A 7 11.030 -4.987 0.120 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.150 -6.490 1.975 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.653 -7.029 0.385 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.498 -4.593 2.519 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.830 -3.143 1.731 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.793 -4.148 2.772 1.00 0.00 H new ATOM 0 HD11 ILE A 7 10.930 -8.163 2.140 1.00 0.00 H new ATOM 0 HD12 ILE A 7 12.001 -7.141 1.151 1.00 0.00 H new ATOM 0 HD13 ILE A 7 11.490 -6.594 2.766 1.00 0.00 H new ATOM 95 N VAL A 8 9.888 -2.881 -1.476 1.00 0.00 N ATOM 96 CA VAL A 8 10.208 -1.588 -2.075 1.00 0.00 C ATOM 97 C VAL A 8 8.937 -0.764 -2.288 1.00 0.00 C ATOM 98 O VAL A 8 8.940 0.461 -2.147 1.00 0.00 O ATOM 99 CB VAL A 8 10.930 -1.766 -3.429 1.00 0.00 C ATOM 100 CG1 VAL A 8 11.368 -0.423 -3.987 1.00 0.00 C ATOM 101 CG2 VAL A 8 12.122 -2.702 -3.290 1.00 0.00 C ATOM 0 H VAL A 8 10.185 -3.684 -2.031 1.00 0.00 H new ATOM 0 HA VAL A 8 10.870 -1.063 -1.387 1.00 0.00 H new ATOM 0 HB VAL A 8 10.225 -2.214 -4.129 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.874 -0.573 -4.941 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.494 0.212 -4.136 1.00 0.00 H new ATOM 0 HG13 VAL A 8 12.050 0.057 -3.286 1.00 0.00 H new ATOM 0 HG21 VAL A 8 12.614 -2.811 -4.257 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.827 -2.289 -2.569 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.780 -3.678 -2.945 1.00 0.00 H new ATOM 111 N ALA A 9 7.847 -1.456 -2.607 1.00 0.00 N ATOM 112 CA ALA A 9 6.560 -0.809 -2.812 1.00 0.00 C ATOM 113 C ALA A 9 6.087 -0.133 -1.527 1.00 0.00 C ATOM 114 O ALA A 9 5.501 0.945 -1.570 1.00 0.00 O ATOM 115 CB ALA A 9 5.532 -1.817 -3.306 1.00 0.00 C ATOM 0 H ALA A 9 7.832 -2.469 -2.729 1.00 0.00 H new ATOM 0 HA ALA A 9 6.677 -0.039 -3.575 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.575 -1.317 -3.454 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.868 -2.246 -4.250 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.416 -2.610 -2.568 1.00 0.00 H new ATOM 121 N ARG A 10 6.360 -0.765 -0.387 1.00 0.00 N ATOM 122 CA ARG A 10 6.044 -0.176 0.912 1.00 0.00 C ATOM 123 C ARG A 10 6.869 1.088 1.144 1.00 0.00 C ATOM 124 O ARG A 10 6.339 2.117 1.556 1.00 0.00 O ATOM 125 CB ARG A 10 6.323 -1.168 2.043 1.00 0.00 C ATOM 126 CG ARG A 10 6.032 -0.594 3.423 1.00 0.00 C ATOM 127 CD ARG A 10 6.714 -1.385 4.529 1.00 0.00 C ATOM 128 NE ARG A 10 6.185 -2.740 4.688 1.00 0.00 N ATOM 129 CZ ARG A 10 6.663 -3.626 5.562 1.00 0.00 C ATOM 130 NH1 ARG A 10 7.668 -3.298 6.369 1.00 0.00 N ATOM 131 NH2 ARG A 10 6.124 -4.828 5.639 1.00 0.00 N ATOM 0 H ARG A 10 6.799 -1.684 -0.337 1.00 0.00 H new ATOM 0 HA ARG A 10 4.984 0.077 0.910 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.718 -2.062 1.892 1.00 0.00 H new ATOM 0 HB3 ARG A 10 7.367 -1.478 1.997 1.00 0.00 H new ATOM 0 HG2 ARG A 10 6.366 0.443 3.461 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.955 -0.589 3.593 1.00 0.00 H new ATOM 0 HD2 ARG A 10 7.782 -1.443 4.318 1.00 0.00 H new ATOM 0 HD3 ARG A 10 6.603 -0.847 5.471 1.00 0.00 H new ATOM 0 HE ARG A 10 5.405 -3.023 4.095 1.00 0.00 H new ATOM 0 HH11 ARG A 10 8.077 -2.365 6.321 1.00 0.00 H new ATOM 0 HH12 ARG A 10 8.030 -3.980 7.036 1.00 0.00 H new ATOM 0 HH21 ARG A 10 5.344 -5.077 5.031 1.00 0.00 H new ATOM 0 HH22 ARG A 10 6.487 -5.508 6.307 1.00 0.00 H new ATOM 145 N SER A 11 8.166 0.997 0.875 1.00 0.00 N ATOM 146 CA SER A 11 9.073 2.118 1.072 1.00 0.00 C ATOM 147 C SER A 11 8.642 3.321 0.231 1.00 0.00 C ATOM 148 O SER A 11 8.532 4.436 0.743 1.00 0.00 O ATOM 149 CB SER A 11 10.505 1.706 0.722 1.00 0.00 C ATOM 150 OG SER A 11 10.900 0.557 1.456 1.00 0.00 O ATOM 0 H SER A 11 8.614 0.153 0.518 1.00 0.00 H new ATOM 0 HA SER A 11 9.038 2.409 2.122 1.00 0.00 H new ATOM 0 HB2 SER A 11 10.577 1.501 -0.346 1.00 0.00 H new ATOM 0 HB3 SER A 11 11.186 2.530 0.936 1.00 0.00 H new ATOM 0 HG SER A 11 11.818 0.313 1.213 1.00 0.00 H new ATOM 156 N ASN A 12 8.371 3.086 -1.047 1.00 0.00 N ATOM 157 CA ASN A 12 7.937 4.155 -1.942 1.00 0.00 C ATOM 158 C ASN A 12 6.561 4.670 -1.552 1.00 0.00 C ATOM 159 O ASN A 12 6.245 5.846 -1.757 1.00 0.00 O ATOM 160 CB ASN A 12 7.938 3.679 -3.396 1.00 0.00 C ATOM 161 CG ASN A 12 9.340 3.616 -3.974 1.00 0.00 C ATOM 162 OD1 ASN A 12 10.223 4.373 -3.570 1.00 0.00 O ATOM 163 ND2 ASN A 12 9.558 2.719 -4.924 1.00 0.00 N ATOM 0 H ASN A 12 8.443 2.169 -1.487 1.00 0.00 H new ATOM 0 HA ASN A 12 8.646 4.977 -1.848 1.00 0.00 H new ATOM 0 HB2 ASN A 12 7.477 2.693 -3.455 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.328 4.352 -3.998 1.00 0.00 H new ATOM 0 HD21 ASN A 12 10.483 2.638 -5.347 1.00 0.00 H new ATOM 0 HD22 ASN A 12 8.801 2.109 -5.233 1.00 0.00 H new ATOM 170 N PHE A 13 5.749 3.796 -0.978 1.00 0.00 N ATOM 171 CA PHE A 13 4.439 4.185 -0.491 1.00 0.00 C ATOM 172 C PHE A 13 4.587 5.120 0.705 1.00 0.00 C ATOM 173 O PHE A 13 3.841 6.094 0.849 1.00 0.00 O ATOM 174 CB PHE A 13 3.631 2.943 -0.117 1.00 0.00 C ATOM 175 CG PHE A 13 2.226 3.243 0.293 1.00 0.00 C ATOM 176 CD1 PHE A 13 1.313 3.716 -0.632 1.00 0.00 C ATOM 177 CD2 PHE A 13 1.818 3.057 1.601 1.00 0.00 C ATOM 178 CE1 PHE A 13 0.018 3.997 -0.259 1.00 0.00 C ATOM 179 CE2 PHE A 13 0.524 3.337 1.980 1.00 0.00 C ATOM 180 CZ PHE A 13 -0.379 3.805 1.049 1.00 0.00 C ATOM 0 H PHE A 13 5.977 2.811 -0.839 1.00 0.00 H new ATOM 0 HA PHE A 13 3.904 4.716 -1.278 1.00 0.00 H new ATOM 0 HB2 PHE A 13 3.615 2.261 -0.967 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.135 2.424 0.698 1.00 0.00 H new ATOM 0 HD1 PHE A 13 1.619 3.866 -1.657 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.521 2.688 2.333 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -0.687 4.367 -0.989 1.00 0.00 H new ATOM 0 HE2 PHE A 13 0.217 3.190 3.005 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.396 4.021 1.343 1.00 0.00 H new ATOM 190 N ASN A 14 5.573 4.831 1.547 1.00 0.00 N ATOM 191 CA ASN A 14 5.882 5.683 2.688 1.00 0.00 C ATOM 192 C ASN A 14 6.450 7.016 2.222 1.00 0.00 C ATOM 193 O ASN A 14 6.269 8.035 2.883 1.00 0.00 O ATOM 194 CB ASN A 14 6.870 5.000 3.638 1.00 0.00 C ATOM 195 CG ASN A 14 6.274 3.794 4.338 1.00 0.00 C ATOM 196 OD1 ASN A 14 5.059 3.698 4.517 1.00 0.00 O ATOM 197 ND2 ASN A 14 7.127 2.875 4.763 1.00 0.00 N ATOM 0 H ASN A 14 6.173 4.011 1.460 1.00 0.00 H new ATOM 0 HA ASN A 14 4.952 5.862 3.229 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.751 4.690 3.077 1.00 0.00 H new ATOM 0 HB3 ASN A 14 7.205 5.719 4.385 1.00 0.00 H new ATOM 0 HD21 ASN A 14 6.785 2.051 5.258 1.00 0.00 H new ATOM 0 HD22 ASN A 14 8.126 2.990 4.595 1.00 0.00 H new ATOM 204 N VAL A 15 7.140 7.005 1.082 1.00 0.00 N ATOM 205 CA VAL A 15 7.614 8.240 0.466 1.00 0.00 C ATOM 206 C VAL A 15 6.426 9.139 0.140 1.00 0.00 C ATOM 207 O VAL A 15 6.467 10.345 0.370 1.00 0.00 O ATOM 208 CB VAL A 15 8.439 7.977 -0.820 1.00 0.00 C ATOM 209 CG1 VAL A 15 8.905 9.278 -1.458 1.00 0.00 C ATOM 210 CG2 VAL A 15 9.635 7.092 -0.513 1.00 0.00 C ATOM 0 H VAL A 15 7.382 6.157 0.569 1.00 0.00 H new ATOM 0 HA VAL A 15 8.273 8.732 1.182 1.00 0.00 H new ATOM 0 HB VAL A 15 7.789 7.465 -1.529 1.00 0.00 H new ATOM 0 HG11 VAL A 15 9.480 9.057 -2.357 1.00 0.00 H new ATOM 0 HG12 VAL A 15 8.039 9.885 -1.722 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.530 9.826 -0.753 1.00 0.00 H new ATOM 0 HG21 VAL A 15 10.203 6.918 -1.427 1.00 0.00 H new ATOM 0 HG22 VAL A 15 10.272 7.584 0.222 1.00 0.00 H new ATOM 0 HG23 VAL A 15 9.289 6.139 -0.113 1.00 0.00 H new ATOM 220 N CYS A 16 5.361 8.539 -0.380 1.00 0.00 N ATOM 221 CA CYS A 16 4.123 9.268 -0.635 1.00 0.00 C ATOM 222 C CYS A 16 3.550 9.849 0.654 1.00 0.00 C ATOM 223 O CYS A 16 3.188 11.027 0.718 1.00 0.00 O ATOM 224 CB CYS A 16 3.095 8.342 -1.284 1.00 0.00 C ATOM 225 SG CYS A 16 1.394 8.982 -1.259 1.00 0.00 S ATOM 0 H CYS A 16 5.329 7.551 -0.633 1.00 0.00 H new ATOM 0 HA CYS A 16 4.350 10.092 -1.311 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.388 8.161 -2.318 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.116 7.379 -0.773 1.00 0.00 H new ATOM 230 N ARG A 17 3.489 9.023 1.689 1.00 0.00 N ATOM 231 CA ARG A 17 2.876 9.415 2.952 1.00 0.00 C ATOM 232 C ARG A 17 3.826 10.204 3.843 1.00 0.00 C ATOM 233 O ARG A 17 3.523 10.449 5.007 1.00 0.00 O ATOM 234 CB ARG A 17 2.380 8.178 3.698 1.00 0.00 C ATOM 235 CG ARG A 17 1.023 7.697 3.220 1.00 0.00 C ATOM 236 CD ARG A 17 0.630 6.379 3.869 1.00 0.00 C ATOM 237 NE ARG A 17 1.002 6.317 5.289 1.00 0.00 N ATOM 238 CZ ARG A 17 0.695 5.302 6.102 1.00 0.00 C ATOM 239 NH1 ARG A 17 -0.060 4.304 5.670 1.00 0.00 N ATOM 240 NH2 ARG A 17 1.115 5.315 7.362 1.00 0.00 N ATOM 0 H ARG A 17 3.858 8.072 1.679 1.00 0.00 H new ATOM 0 HA ARG A 17 2.038 10.068 2.711 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.106 7.374 3.579 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.325 8.402 4.763 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.270 8.452 3.445 1.00 0.00 H new ATOM 0 HG3 ARG A 17 1.041 7.578 2.137 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -0.446 6.237 3.772 1.00 0.00 H new ATOM 0 HD3 ARG A 17 1.109 5.558 3.335 1.00 0.00 H new ATOM 0 HE ARG A 17 1.528 7.099 5.679 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.411 4.307 4.712 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -0.291 3.532 6.295 1.00 0.00 H new ATOM 0 HH21 ARG A 17 1.670 6.098 7.706 1.00 0.00 H new ATOM 0 HH22 ARG A 17 0.882 4.542 7.985 1.00 0.00 H new ATOM 254 N LEU A 18 4.963 10.609 3.300 1.00 0.00 N ATOM 255 CA LEU A 18 5.925 11.380 4.070 1.00 0.00 C ATOM 256 C LEU A 18 5.505 12.858 4.111 1.00 0.00 C ATOM 257 O LEU A 18 5.305 13.409 5.192 1.00 0.00 O ATOM 258 CB LEU A 18 7.341 11.197 3.502 1.00 0.00 C ATOM 259 CG LEU A 18 8.487 11.408 4.497 1.00 0.00 C ATOM 260 CD1 LEU A 18 9.797 10.913 3.905 1.00 0.00 C ATOM 261 CD2 LEU A 18 8.600 12.875 4.883 1.00 0.00 C ATOM 0 H LEU A 18 5.241 10.419 2.337 1.00 0.00 H new ATOM 0 HA LEU A 18 5.941 11.013 5.096 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.421 10.190 3.092 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.472 11.891 2.672 1.00 0.00 H new ATOM 0 HG LEU A 18 8.271 10.833 5.398 1.00 0.00 H new ATOM 0 HD11 LEU A 18 10.603 11.069 4.623 1.00 0.00 H new ATOM 0 HD12 LEU A 18 9.715 9.850 3.677 1.00 0.00 H new ATOM 0 HD13 LEU A 18 10.014 11.464 2.990 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.420 13.003 5.590 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.793 13.472 3.992 1.00 0.00 H new ATOM 0 HD23 LEU A 18 7.668 13.203 5.344 1.00 0.00 H new ATOM 273 N PRO A 19 5.343 13.528 2.943 1.00 0.00 N ATOM 274 CA PRO A 19 4.896 14.924 2.910 1.00 0.00 C ATOM 275 C PRO A 19 3.417 15.060 3.258 1.00 0.00 C ATOM 276 O PRO A 19 2.959 16.132 3.650 1.00 0.00 O ATOM 277 CB PRO A 19 5.141 15.343 1.459 1.00 0.00 C ATOM 278 CG PRO A 19 5.053 14.077 0.684 1.00 0.00 C ATOM 279 CD PRO A 19 5.594 13.004 1.585 1.00 0.00 C ATOM 0 HA PRO A 19 5.423 15.540 3.639 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.397 16.066 1.124 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.117 15.813 1.341 1.00 0.00 H new ATOM 0 HG2 PRO A 19 4.023 13.865 0.399 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.632 14.142 -0.237 1.00 0.00 H new ATOM 0 HD2 PRO A 19 5.088 12.052 1.423 1.00 0.00 H new ATOM 0 HD3 PRO A 19 6.657 12.834 1.412 1.00 0.00 H new ATOM 287 N GLY A 20 2.676 13.966 3.119 1.00 0.00 N ATOM 288 CA GLY A 20 1.261 13.997 3.417 1.00 0.00 C ATOM 289 C GLY A 20 0.408 13.846 2.180 1.00 0.00 C ATOM 290 O GLY A 20 -0.347 14.749 1.818 1.00 0.00 O ATOM 0 H GLY A 20 3.031 13.062 2.806 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.023 13.198 4.119 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.017 14.938 3.910 1.00 0.00 H new ATOM 294 N THR A 21 0.527 12.702 1.530 1.00 0.00 N ATOM 295 CA THR A 21 -0.250 12.422 0.338 1.00 0.00 C ATOM 296 C THR A 21 -1.158 11.223 0.599 1.00 0.00 C ATOM 297 O THR A 21 -0.718 10.235 1.190 1.00 0.00 O ATOM 298 CB THR A 21 0.672 12.130 -0.862 1.00 0.00 C ATOM 299 OG1 THR A 21 1.810 13.001 -0.822 1.00 0.00 O ATOM 300 CG2 THR A 21 -0.056 12.317 -2.187 1.00 0.00 C ATOM 0 H THR A 21 1.157 11.950 1.810 1.00 0.00 H new ATOM 0 HA THR A 21 -0.854 13.297 0.098 1.00 0.00 H new ATOM 0 HB THR A 21 0.991 11.090 -0.790 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.557 12.543 -0.383 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.626 12.102 -3.010 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.907 11.637 -2.234 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.408 13.345 -2.267 1.00 0.00 H new ATOM 308 N PRO A 22 -2.440 11.313 0.195 1.00 0.00 N ATOM 309 CA PRO A 22 -3.435 10.253 0.422 1.00 0.00 C ATOM 310 C PRO A 22 -2.961 8.865 -0.015 1.00 0.00 C ATOM 311 O PRO A 22 -2.410 8.692 -1.107 1.00 0.00 O ATOM 312 CB PRO A 22 -4.621 10.702 -0.432 1.00 0.00 C ATOM 313 CG PRO A 22 -4.503 12.183 -0.482 1.00 0.00 C ATOM 314 CD PRO A 22 -3.027 12.471 -0.510 1.00 0.00 C ATOM 0 HA PRO A 22 -3.658 10.139 1.483 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.579 10.266 -1.430 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.568 10.394 0.011 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.998 12.586 -1.366 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.976 12.643 0.386 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.653 12.552 -1.530 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.791 13.409 -0.008 1.00 0.00 H new ATOM 322 N GLU A 23 -3.199 7.885 0.850 1.00 0.00 N ATOM 323 CA GLU A 23 -2.813 6.503 0.594 1.00 0.00 C ATOM 324 C GLU A 23 -3.431 5.985 -0.697 1.00 0.00 C ATOM 325 O GLU A 23 -2.734 5.454 -1.553 1.00 0.00 O ATOM 326 CB GLU A 23 -3.245 5.608 1.753 1.00 0.00 C ATOM 327 CG GLU A 23 -2.609 5.985 3.076 1.00 0.00 C ATOM 328 CD GLU A 23 -2.769 4.912 4.130 1.00 0.00 C ATOM 329 OE1 GLU A 23 -2.103 3.857 4.013 1.00 0.00 O ATOM 330 OE2 GLU A 23 -3.546 5.119 5.079 1.00 0.00 O ATOM 0 H GLU A 23 -3.664 8.026 1.747 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.728 6.478 0.495 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.329 5.655 1.854 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -2.991 4.574 1.518 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -1.548 6.180 2.921 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -3.055 6.912 3.437 1.00 0.00 H new ATOM 337 N ALA A 24 -4.741 6.167 -0.837 1.00 0.00 N ATOM 338 CA ALA A 24 -5.482 5.626 -1.974 1.00 0.00 C ATOM 339 C ALA A 24 -4.952 6.172 -3.293 1.00 0.00 C ATOM 340 O ALA A 24 -4.879 5.451 -4.290 1.00 0.00 O ATOM 341 CB ALA A 24 -6.966 5.928 -1.834 1.00 0.00 C ATOM 0 H ALA A 24 -5.315 6.688 -0.174 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.342 4.545 -1.979 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.503 5.518 -2.689 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.344 5.476 -0.917 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.116 7.007 -1.795 1.00 0.00 H new ATOM 347 N LEU A 25 -4.571 7.437 -3.280 1.00 0.00 N ATOM 348 CA LEU A 25 -4.033 8.096 -4.455 1.00 0.00 C ATOM 349 C LEU A 25 -2.768 7.384 -4.923 1.00 0.00 C ATOM 350 O LEU A 25 -2.630 7.034 -6.095 1.00 0.00 O ATOM 351 CB LEU A 25 -3.727 9.557 -4.106 1.00 0.00 C ATOM 352 CG LEU A 25 -3.809 10.559 -5.261 1.00 0.00 C ATOM 353 CD1 LEU A 25 -3.727 11.980 -4.725 1.00 0.00 C ATOM 354 CD2 LEU A 25 -2.710 10.328 -6.291 1.00 0.00 C ATOM 0 H LEU A 25 -4.626 8.035 -2.455 1.00 0.00 H new ATOM 0 HA LEU A 25 -4.762 8.061 -5.265 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.419 9.875 -3.326 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.724 9.605 -3.681 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.767 10.411 -5.759 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.786 12.685 -5.554 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -4.554 12.158 -4.037 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.782 12.117 -4.199 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.804 11.060 -7.094 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.736 10.436 -5.814 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.803 9.323 -6.703 1.00 0.00 H new ATOM 366 N CYS A 26 -1.861 7.142 -3.992 1.00 0.00 N ATOM 367 CA CYS A 26 -0.579 6.539 -4.321 1.00 0.00 C ATOM 368 C CYS A 26 -0.683 5.026 -4.480 1.00 0.00 C ATOM 369 O CYS A 26 -0.129 4.465 -5.421 1.00 0.00 O ATOM 370 CB CYS A 26 0.446 6.908 -3.252 1.00 0.00 C ATOM 371 SG CYS A 26 0.765 8.700 -3.162 1.00 0.00 S ATOM 0 H CYS A 26 -1.988 7.353 -3.002 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.253 6.932 -5.284 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.093 6.558 -2.282 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.381 6.388 -3.458 1.00 0.00 H new ATOM 376 N ALA A 27 -1.432 4.375 -3.592 1.00 0.00 N ATOM 377 CA ALA A 27 -1.532 2.914 -3.584 1.00 0.00 C ATOM 378 C ALA A 27 -2.037 2.375 -4.917 1.00 0.00 C ATOM 379 O ALA A 27 -1.619 1.309 -5.367 1.00 0.00 O ATOM 380 CB ALA A 27 -2.445 2.447 -2.464 1.00 0.00 C ATOM 0 H ALA A 27 -1.980 4.836 -2.866 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.528 2.523 -3.418 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -2.506 1.359 -2.475 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.045 2.779 -1.506 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.440 2.868 -2.606 1.00 0.00 H new ATOM 386 N THR A 28 -2.925 3.131 -5.546 1.00 0.00 N ATOM 387 CA THR A 28 -3.491 2.742 -6.825 1.00 0.00 C ATOM 388 C THR A 28 -2.420 2.737 -7.918 1.00 0.00 C ATOM 389 O THR A 28 -2.519 2.002 -8.901 1.00 0.00 O ATOM 390 CB THR A 28 -4.636 3.695 -7.212 1.00 0.00 C ATOM 391 OG1 THR A 28 -5.602 3.727 -6.160 1.00 0.00 O ATOM 392 CG2 THR A 28 -5.312 3.259 -8.500 1.00 0.00 C ATOM 0 H THR A 28 -3.269 4.022 -5.187 1.00 0.00 H new ATOM 0 HA THR A 28 -3.887 1.731 -6.728 1.00 0.00 H new ATOM 0 HB THR A 28 -4.212 4.687 -7.369 1.00 0.00 H new ATOM 0 HG1 THR A 28 -5.444 4.512 -5.595 1.00 0.00 H new ATOM 0 HG21 THR A 28 -6.115 3.955 -8.743 1.00 0.00 H new ATOM 0 HG22 THR A 28 -4.582 3.251 -9.309 1.00 0.00 H new ATOM 0 HG23 THR A 28 -5.725 2.258 -8.374 1.00 0.00 H new ATOM 400 N TYR A 29 -1.382 3.545 -7.725 1.00 0.00 N ATOM 401 CA TYR A 29 -0.311 3.664 -8.704 1.00 0.00 C ATOM 402 C TYR A 29 0.789 2.638 -8.428 1.00 0.00 C ATOM 403 O TYR A 29 1.367 2.077 -9.356 1.00 0.00 O ATOM 404 CB TYR A 29 0.263 5.089 -8.693 1.00 0.00 C ATOM 405 CG TYR A 29 1.167 5.401 -9.864 1.00 0.00 C ATOM 406 CD1 TYR A 29 0.628 5.788 -11.083 1.00 0.00 C ATOM 407 CD2 TYR A 29 2.549 5.310 -9.756 1.00 0.00 C ATOM 408 CE1 TYR A 29 1.442 6.080 -12.161 1.00 0.00 C ATOM 409 CE2 TYR A 29 3.371 5.601 -10.830 1.00 0.00 C ATOM 410 CZ TYR A 29 2.811 5.981 -12.030 1.00 0.00 C ATOM 411 OH TYR A 29 3.625 6.271 -13.101 1.00 0.00 O ATOM 0 H TYR A 29 -1.261 4.128 -6.897 1.00 0.00 H new ATOM 0 HA TYR A 29 -0.722 3.463 -9.693 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -0.562 5.801 -8.685 1.00 0.00 H new ATOM 0 HB3 TYR A 29 0.821 5.237 -7.768 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -0.444 5.862 -11.191 1.00 0.00 H new ATOM 0 HD2 TYR A 29 2.989 5.007 -8.818 1.00 0.00 H new ATOM 0 HE1 TYR A 29 1.008 6.384 -13.102 1.00 0.00 H new ATOM 0 HE2 TYR A 29 4.444 5.531 -10.728 1.00 0.00 H new ATOM 0 HH TYR A 29 4.562 6.153 -12.841 1.00 0.00 H new ATOM 421 N THR A 30 1.071 2.388 -7.151 1.00 0.00 N ATOM 422 CA THR A 30 2.116 1.447 -6.775 1.00 0.00 C ATOM 423 C THR A 30 1.650 0.001 -6.944 1.00 0.00 C ATOM 424 O THR A 30 2.464 -0.920 -7.025 1.00 0.00 O ATOM 425 CB THR A 30 2.555 1.652 -5.312 1.00 0.00 C ATOM 426 OG1 THR A 30 1.928 2.821 -4.771 1.00 0.00 O ATOM 427 CG2 THR A 30 4.066 1.792 -5.213 1.00 0.00 C ATOM 0 H THR A 30 0.591 2.824 -6.364 1.00 0.00 H new ATOM 0 HA THR A 30 2.960 1.637 -7.439 1.00 0.00 H new ATOM 0 HB THR A 30 2.249 0.776 -4.740 1.00 0.00 H new ATOM 0 HG1 THR A 30 2.211 2.943 -3.841 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.351 1.936 -4.171 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.541 0.890 -5.598 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.391 2.651 -5.800 1.00 0.00 H new ATOM 435 N GLY A 31 0.339 -0.194 -6.997 1.00 0.00 N ATOM 436 CA GLY A 31 -0.202 -1.537 -7.070 1.00 0.00 C ATOM 437 C GLY A 31 -0.395 -2.117 -5.690 1.00 0.00 C ATOM 438 O GLY A 31 -0.259 -3.320 -5.478 1.00 0.00 O ATOM 0 H GLY A 31 -0.358 0.551 -6.991 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -1.155 -1.521 -7.598 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.471 -2.173 -7.645 1.00 0.00 H new ATOM 442 N CYS A 32 -0.704 -1.251 -4.748 1.00 0.00 N ATOM 443 CA CYS A 32 -0.856 -1.652 -3.368 1.00 0.00 C ATOM 444 C CYS A 32 -2.334 -1.647 -3.009 1.00 0.00 C ATOM 445 O CYS A 32 -3.085 -0.788 -3.477 1.00 0.00 O ATOM 446 CB CYS A 32 -0.055 -0.709 -2.465 1.00 0.00 C ATOM 447 SG CYS A 32 0.029 -1.218 -0.719 1.00 0.00 S ATOM 0 H CYS A 32 -0.856 -0.257 -4.917 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.469 -2.661 -3.222 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.960 -0.629 -2.855 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.497 0.286 -2.519 1.00 0.00 H new ATOM 452 N ILE A 33 -2.756 -2.603 -2.198 1.00 0.00 N ATOM 453 CA ILE A 33 -4.181 -2.784 -1.933 1.00 0.00 C ATOM 454 C ILE A 33 -4.575 -2.248 -0.564 1.00 0.00 C ATOM 455 O ILE A 33 -3.832 -2.373 0.411 1.00 0.00 O ATOM 456 CB ILE A 33 -4.621 -4.266 -2.046 1.00 0.00 C ATOM 457 CG1 ILE A 33 -3.862 -5.151 -1.048 1.00 0.00 C ATOM 458 CG2 ILE A 33 -4.413 -4.770 -3.467 1.00 0.00 C ATOM 459 CD1 ILE A 33 -4.339 -6.590 -1.017 1.00 0.00 C ATOM 0 H ILE A 33 -2.144 -3.261 -1.715 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.698 -2.211 -2.703 1.00 0.00 H new ATOM 0 HB ILE A 33 -5.682 -4.322 -1.802 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.801 -5.135 -1.297 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -3.961 -4.724 -0.050 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -4.726 -5.812 -3.533 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -5.006 -4.169 -4.157 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -3.358 -4.690 -3.731 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -3.755 -7.151 -0.288 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -5.392 -6.618 -0.737 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -4.214 -7.036 -2.004 1.00 0.00 H new ATOM 471 N ILE A 34 -5.746 -1.637 -0.506 1.00 0.00 N ATOM 472 CA ILE A 34 -6.284 -1.125 0.738 1.00 0.00 C ATOM 473 C ILE A 34 -7.615 -1.799 1.043 1.00 0.00 C ATOM 474 O ILE A 34 -8.586 -1.648 0.297 1.00 0.00 O ATOM 475 CB ILE A 34 -6.499 0.396 0.675 1.00 0.00 C ATOM 476 CG1 ILE A 34 -5.186 1.115 0.381 1.00 0.00 C ATOM 477 CG2 ILE A 34 -7.099 0.904 1.973 1.00 0.00 C ATOM 478 CD1 ILE A 34 -5.364 2.594 0.126 1.00 0.00 C ATOM 0 H ILE A 34 -6.346 -1.484 -1.316 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.561 -1.342 1.524 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.196 0.607 -0.136 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.507 0.977 1.222 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.714 0.657 -0.488 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.244 1.982 1.909 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -8.060 0.418 2.144 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.425 0.677 2.799 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.394 3.048 -0.077 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.019 2.739 -0.733 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.808 3.064 1.004 1.00 0.00 H new ATOM 490 N ILE A 35 -7.655 -2.547 2.127 1.00 0.00 N ATOM 491 CA ILE A 35 -8.867 -3.250 2.519 1.00 0.00 C ATOM 492 C ILE A 35 -9.336 -2.795 3.893 1.00 0.00 C ATOM 493 O ILE A 35 -8.516 -2.520 4.775 1.00 0.00 O ATOM 494 CB ILE A 35 -8.673 -4.783 2.537 1.00 0.00 C ATOM 495 CG1 ILE A 35 -7.454 -5.168 3.381 1.00 0.00 C ATOM 496 CG2 ILE A 35 -8.531 -5.318 1.119 1.00 0.00 C ATOM 497 CD1 ILE A 35 -7.275 -6.666 3.539 1.00 0.00 C ATOM 0 H ILE A 35 -6.863 -2.686 2.755 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.621 -3.007 1.771 1.00 0.00 H new ATOM 0 HB ILE A 35 -9.556 -5.233 2.991 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.558 -4.750 2.923 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.548 -4.715 4.368 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.395 -6.399 1.150 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -9.430 -5.081 0.549 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.666 -4.857 0.641 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.393 -6.865 4.148 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -8.154 -7.088 4.025 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -7.149 -7.123 2.557 1.00 0.00 H new ATOM 509 N PRO A 36 -10.657 -2.691 4.089 1.00 0.00 N ATOM 510 CA PRO A 36 -11.237 -2.368 5.384 1.00 0.00 C ATOM 511 C PRO A 36 -11.230 -3.578 6.312 1.00 0.00 C ATOM 512 O PRO A 36 -12.260 -4.216 6.528 1.00 0.00 O ATOM 513 CB PRO A 36 -12.684 -1.957 5.057 1.00 0.00 C ATOM 514 CG PRO A 36 -12.785 -1.959 3.564 1.00 0.00 C ATOM 515 CD PRO A 36 -11.697 -2.867 3.070 1.00 0.00 C ATOM 0 HA PRO A 36 -10.677 -1.587 5.899 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -13.397 -2.654 5.497 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -12.911 -0.971 5.462 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.764 -2.313 3.241 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -12.663 -0.952 3.165 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -12.030 -3.903 3.004 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.347 -2.581 2.078 1.00 0.00 H new ATOM 523 N GLY A 37 -10.059 -3.914 6.823 1.00 0.00 N ATOM 524 CA GLY A 37 -9.939 -5.029 7.732 1.00 0.00 C ATOM 525 C GLY A 37 -8.544 -5.142 8.302 1.00 0.00 C ATOM 526 O GLY A 37 -7.857 -4.134 8.466 1.00 0.00 O ATOM 0 H GLY A 37 -9.184 -3.430 6.622 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.655 -4.913 8.545 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -10.194 -5.952 7.211 1.00 0.00 H new ATOM 530 N ALA A 38 -8.119 -6.366 8.581 1.00 0.00 N ATOM 531 CA ALA A 38 -6.813 -6.605 9.181 1.00 0.00 C ATOM 532 C ALA A 38 -6.276 -7.976 8.787 1.00 0.00 C ATOM 533 O ALA A 38 -5.395 -8.525 9.449 1.00 0.00 O ATOM 534 CB ALA A 38 -6.914 -6.499 10.693 1.00 0.00 C ATOM 0 H ALA A 38 -8.661 -7.211 8.401 1.00 0.00 H new ATOM 0 HA ALA A 38 -6.120 -5.849 8.812 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -5.935 -6.679 11.137 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -7.258 -5.501 10.966 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -7.622 -7.241 11.063 1.00 0.00 H new ATOM 540 N THR A 39 -6.809 -8.532 7.716 1.00 0.00 N ATOM 541 CA THR A 39 -6.359 -9.824 7.242 1.00 0.00 C ATOM 542 C THR A 39 -5.927 -9.746 5.783 1.00 0.00 C ATOM 543 O THR A 39 -6.745 -9.854 4.872 1.00 0.00 O ATOM 544 CB THR A 39 -7.460 -10.886 7.396 1.00 0.00 C ATOM 545 OG1 THR A 39 -7.954 -10.870 8.742 1.00 0.00 O ATOM 546 CG2 THR A 39 -6.929 -12.274 7.064 1.00 0.00 C ATOM 0 H THR A 39 -7.552 -8.110 7.160 1.00 0.00 H new ATOM 0 HA THR A 39 -5.504 -10.115 7.852 1.00 0.00 H new ATOM 0 HB THR A 39 -8.266 -10.651 6.701 1.00 0.00 H new ATOM 0 HG1 THR A 39 -8.657 -11.546 8.840 1.00 0.00 H new ATOM 0 HG21 THR A 39 -7.728 -13.007 7.181 1.00 0.00 H new ATOM 0 HG22 THR A 39 -6.570 -12.290 6.035 1.00 0.00 H new ATOM 0 HG23 THR A 39 -6.109 -12.521 7.738 1.00 0.00 H new ATOM 554 N CYS A 40 -4.644 -9.530 5.575 1.00 0.00 N ATOM 555 CA CYS A 40 -4.084 -9.525 4.240 1.00 0.00 C ATOM 556 C CYS A 40 -3.410 -10.860 3.964 1.00 0.00 C ATOM 557 O CYS A 40 -2.633 -11.344 4.786 1.00 0.00 O ATOM 558 CB CYS A 40 -3.068 -8.389 4.083 1.00 0.00 C ATOM 559 SG CYS A 40 -3.775 -6.712 4.215 1.00 0.00 S ATOM 0 H CYS A 40 -3.967 -9.355 6.318 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.891 -9.368 3.524 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -2.295 -8.504 4.843 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.580 -8.488 3.114 1.00 0.00 H new ATOM 564 N PRO A 41 -3.703 -11.479 2.812 1.00 0.00 N ATOM 565 CA PRO A 41 -3.074 -12.742 2.422 1.00 0.00 C ATOM 566 C PRO A 41 -1.559 -12.595 2.334 1.00 0.00 C ATOM 567 O PRO A 41 -1.070 -11.618 1.778 1.00 0.00 O ATOM 568 CB PRO A 41 -3.660 -13.036 1.037 1.00 0.00 C ATOM 569 CG PRO A 41 -4.898 -12.209 0.948 1.00 0.00 C ATOM 570 CD PRO A 41 -4.648 -10.995 1.793 1.00 0.00 C ATOM 0 HA PRO A 41 -3.262 -13.538 3.143 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.955 -12.774 0.248 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -3.886 -14.096 0.923 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -5.106 -11.929 -0.085 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -5.764 -12.764 1.309 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -4.225 -10.178 1.208 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -5.568 -10.622 2.243 1.00 0.00 H new ATOM 578 N GLY A 42 -0.832 -13.561 2.891 1.00 0.00 N ATOM 579 CA GLY A 42 0.625 -13.518 2.908 1.00 0.00 C ATOM 580 C GLY A 42 1.240 -13.283 1.537 1.00 0.00 C ATOM 581 O GLY A 42 2.312 -12.684 1.425 1.00 0.00 O ATOM 0 H GLY A 42 -1.232 -14.386 3.338 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.950 -12.727 3.584 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.004 -14.457 3.312 1.00 0.00 H new ATOM 585 N ASP A 43 0.553 -13.745 0.497 1.00 0.00 N ATOM 586 CA ASP A 43 1.021 -13.598 -0.879 1.00 0.00 C ATOM 587 C ASP A 43 1.055 -12.129 -1.302 1.00 0.00 C ATOM 588 O ASP A 43 1.776 -11.756 -2.227 1.00 0.00 O ATOM 589 CB ASP A 43 0.104 -14.383 -1.825 1.00 0.00 C ATOM 590 CG ASP A 43 -0.013 -15.843 -1.441 1.00 0.00 C ATOM 591 OD1 ASP A 43 -0.772 -16.148 -0.495 1.00 0.00 O ATOM 592 OD2 ASP A 43 0.652 -16.682 -2.076 1.00 0.00 O ATOM 0 H ASP A 43 -0.340 -14.230 0.582 1.00 0.00 H new ATOM 0 HA ASP A 43 2.036 -13.992 -0.934 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.887 -13.930 -1.824 1.00 0.00 H new ATOM 0 HB3 ASP A 43 0.487 -14.308 -2.843 1.00 0.00 H new ATOM 597 N TYR A 44 0.279 -11.296 -0.616 1.00 0.00 N ATOM 598 CA TYR A 44 0.174 -9.881 -0.953 1.00 0.00 C ATOM 599 C TYR A 44 0.232 -9.019 0.311 1.00 0.00 C ATOM 600 O TYR A 44 -0.294 -7.906 0.349 1.00 0.00 O ATOM 601 CB TYR A 44 -1.133 -9.629 -1.711 1.00 0.00 C ATOM 602 CG TYR A 44 -0.946 -8.870 -3.002 1.00 0.00 C ATOM 603 CD1 TYR A 44 -0.421 -9.498 -4.125 1.00 0.00 C ATOM 604 CD2 TYR A 44 -1.296 -7.530 -3.105 1.00 0.00 C ATOM 605 CE1 TYR A 44 -0.251 -8.816 -5.313 1.00 0.00 C ATOM 606 CE2 TYR A 44 -1.131 -6.840 -4.293 1.00 0.00 C ATOM 607 CZ TYR A 44 -0.608 -7.490 -5.393 1.00 0.00 C ATOM 608 OH TYR A 44 -0.441 -6.811 -6.579 1.00 0.00 O ATOM 0 H TYR A 44 -0.290 -11.579 0.182 1.00 0.00 H new ATOM 0 HA TYR A 44 1.016 -9.606 -1.589 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.608 -10.586 -1.927 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -1.815 -9.073 -1.068 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -0.141 -10.539 -4.067 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -1.703 -7.019 -2.245 1.00 0.00 H new ATOM 0 HE1 TYR A 44 0.160 -9.321 -6.175 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -1.410 -5.799 -4.359 1.00 0.00 H new ATOM 0 HH TYR A 44 -0.742 -5.885 -6.471 1.00 0.00 H new ATOM 618 N ALA A 45 0.879 -9.544 1.347 1.00 0.00 N ATOM 619 CA ALA A 45 1.004 -8.841 2.622 1.00 0.00 C ATOM 620 C ALA A 45 2.433 -8.343 2.837 1.00 0.00 C ATOM 621 O ALA A 45 3.309 -9.093 3.268 1.00 0.00 O ATOM 622 CB ALA A 45 0.559 -9.741 3.771 1.00 0.00 C ATOM 0 H ALA A 45 1.328 -10.460 1.329 1.00 0.00 H new ATOM 0 HA ALA A 45 0.351 -7.969 2.597 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.658 -9.203 4.714 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -0.482 -10.029 3.625 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.183 -10.635 3.796 1.00 0.00 H new ATOM 628 N ASN A 46 2.660 -7.078 2.510 1.00 0.00 N ATOM 629 CA ASN A 46 3.976 -6.466 2.630 1.00 0.00 C ATOM 630 C ASN A 46 3.822 -4.983 2.916 1.00 0.00 C ATOM 631 O ASN A 46 4.078 -4.575 4.062 1.00 0.00 O ATOM 632 CB ASN A 46 4.778 -6.681 1.350 1.00 0.00 C ATOM 633 CG ASN A 46 6.270 -6.599 1.574 1.00 0.00 C ATOM 634 OD1 ASN A 46 6.755 -5.890 2.454 1.00 0.00 O ATOM 635 ND2 ASN A 46 7.010 -7.344 0.774 1.00 0.00 N ATOM 636 OXT ASN A 46 3.398 -4.240 2.009 1.00 0.00 O ATOM 0 H ASN A 46 1.940 -6.449 2.155 1.00 0.00 H new ATOM 0 HA ASN A 46 4.515 -6.933 3.454 1.00 0.00 H new ATOM 0 HB2 ASN A 46 4.531 -7.657 0.931 1.00 0.00 H new ATOM 0 HB3 ASN A 46 4.484 -5.934 0.613 1.00 0.00 H new ATOM 0 HD21 ASN A 46 8.025 -7.346 0.873 1.00 0.00 H new ATOM 0 HD22 ASN A 46 6.567 -7.918 0.057 1.00 0.00 H new TER 643 ASN A 46