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 Set 1.1: A 12 ASN : amide:sc= -0.558 K(o=0.4,f=-10!) USER MOD Set 1.2: A 30 THR OG1 : rot -109:sc= 0.963 USER MOD Single : A 1 THR N :NH3+ 179:sc= 1.25 (180deg=1.24) USER MOD Single : A 1 THR OG1 : rot 107:sc= 1.19 USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.154 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot -85:sc= 1.12 USER MOD Single : A 14 ASN : amide:sc= -2.01! K(o=-2!,f=-1.2) USER MOD Single : A 21 THR OG1 : rot 107:sc= 0.963 USER MOD Single : A 28 THR OG1 : rot 73:sc= 0.76 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 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= -0.0121 K(o=-0.012,f=-0.97) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -3.147 -3.879 7.904 1.00 0.00 N ATOM 2 CA THR A 1 -2.042 -4.360 7.051 1.00 0.00 C ATOM 3 C THR A 1 -2.131 -3.757 5.653 1.00 0.00 C ATOM 4 O THR A 1 -3.188 -3.783 5.020 1.00 0.00 O ATOM 5 CB THR A 1 -2.047 -5.902 6.946 1.00 0.00 C ATOM 6 OG1 THR A 1 -1.989 -6.478 8.258 1.00 0.00 O ATOM 7 CG2 THR A 1 -0.870 -6.409 6.118 1.00 0.00 C ATOM 0 H1 THR A 1 -3.075 -4.316 8.845 1.00 0.00 H new ATOM 0 H2 THR A 1 -3.089 -2.845 7.997 1.00 0.00 H new ATOM 0 H3 THR A 1 -4.057 -4.137 7.471 1.00 0.00 H new ATOM 0 HA THR A 1 -1.110 -4.042 7.519 1.00 0.00 H new ATOM 0 HB THR A 1 -2.969 -6.200 6.448 1.00 0.00 H new ATOM 0 HG1 THR A 1 -2.864 -6.854 8.489 1.00 0.00 H new ATOM 0 HG21 THR A 1 -0.905 -7.497 6.065 1.00 0.00 H new ATOM 0 HG22 THR A 1 -0.928 -5.994 5.112 1.00 0.00 H new ATOM 0 HG23 THR A 1 0.064 -6.098 6.585 1.00 0.00 H new ATOM 17 N THR A 2 -1.021 -3.213 5.182 1.00 0.00 N ATOM 18 CA THR A 2 -0.956 -2.635 3.856 1.00 0.00 C ATOM 19 C THR A 2 -0.210 -3.577 2.920 1.00 0.00 C ATOM 20 O THR A 2 0.964 -3.890 3.136 1.00 0.00 O ATOM 21 CB THR A 2 -0.262 -1.265 3.885 1.00 0.00 C ATOM 22 OG1 THR A 2 -0.877 -0.433 4.880 1.00 0.00 O ATOM 23 CG2 THR A 2 -0.348 -0.590 2.526 1.00 0.00 C ATOM 0 H THR A 2 -0.147 -3.161 5.706 1.00 0.00 H new ATOM 0 HA THR A 2 -1.974 -2.492 3.493 1.00 0.00 H new ATOM 0 HB THR A 2 0.789 -1.413 4.132 1.00 0.00 H new ATOM 0 HG1 THR A 2 -0.431 0.440 4.898 1.00 0.00 H new ATOM 0 HG21 THR A 2 0.150 0.379 2.569 1.00 0.00 H new ATOM 0 HG22 THR A 2 0.139 -1.215 1.778 1.00 0.00 H new ATOM 0 HG23 THR A 2 -1.394 -0.449 2.256 1.00 0.00 H new ATOM 31 N CYS A 3 -0.900 -4.037 1.893 1.00 0.00 N ATOM 32 CA CYS A 3 -0.360 -5.036 0.989 1.00 0.00 C ATOM 33 C CYS A 3 -0.037 -4.431 -0.383 1.00 0.00 C ATOM 34 O CYS A 3 -0.875 -3.766 -0.998 1.00 0.00 O ATOM 35 CB CYS A 3 -1.363 -6.190 0.864 1.00 0.00 C ATOM 36 SG CYS A 3 -1.798 -6.959 2.464 1.00 0.00 S ATOM 0 H CYS A 3 -1.845 -3.731 1.662 1.00 0.00 H new ATOM 0 HA CYS A 3 0.577 -5.416 1.395 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.272 -5.820 0.389 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.947 -6.952 0.205 1.00 0.00 H new ATOM 41 N CYS A 4 1.189 -4.657 -0.845 1.00 0.00 N ATOM 42 CA CYS A 4 1.637 -4.172 -2.143 1.00 0.00 C ATOM 43 C CYS A 4 2.251 -5.322 -2.933 1.00 0.00 C ATOM 44 O CYS A 4 3.050 -6.086 -2.392 1.00 0.00 O ATOM 45 CB CYS A 4 2.665 -3.045 -1.980 1.00 0.00 C ATOM 46 SG CYS A 4 2.032 -1.568 -1.114 1.00 0.00 S ATOM 0 H CYS A 4 1.897 -5.180 -0.330 1.00 0.00 H new ATOM 0 HA CYS A 4 0.777 -3.775 -2.682 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.526 -3.431 -1.434 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.021 -2.748 -2.967 1.00 0.00 H new ATOM 51 N PRO A 5 1.865 -5.480 -4.210 1.00 0.00 N ATOM 52 CA PRO A 5 2.346 -6.574 -5.057 1.00 0.00 C ATOM 53 C PRO A 5 3.610 -6.241 -5.858 1.00 0.00 C ATOM 54 O PRO A 5 3.866 -6.864 -6.888 1.00 0.00 O ATOM 55 CB PRO A 5 1.166 -6.778 -6.003 1.00 0.00 C ATOM 56 CG PRO A 5 0.596 -5.412 -6.191 1.00 0.00 C ATOM 57 CD PRO A 5 0.892 -4.636 -4.926 1.00 0.00 C ATOM 0 HA PRO A 5 2.636 -7.443 -4.467 1.00 0.00 H new ATOM 0 HB2 PRO A 5 1.488 -7.208 -6.952 1.00 0.00 H new ATOM 0 HB3 PRO A 5 0.430 -7.460 -5.578 1.00 0.00 H new ATOM 0 HG2 PRO A 5 1.042 -4.923 -7.057 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -0.478 -5.463 -6.371 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.305 -3.652 -5.149 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -0.010 -4.477 -4.335 1.00 0.00 H new ATOM 65 N SER A 6 4.406 -5.278 -5.398 1.00 0.00 N ATOM 66 CA SER A 6 5.622 -4.909 -6.112 1.00 0.00 C ATOM 67 C SER A 6 6.478 -3.950 -5.295 1.00 0.00 C ATOM 68 O SER A 6 5.961 -3.152 -4.511 1.00 0.00 O ATOM 69 CB SER A 6 5.280 -4.296 -7.483 1.00 0.00 C ATOM 70 OG SER A 6 4.272 -3.301 -7.374 1.00 0.00 O ATOM 0 H SER A 6 4.233 -4.746 -4.545 1.00 0.00 H new ATOM 0 HA SER A 6 6.202 -5.818 -6.272 1.00 0.00 H new ATOM 0 HB2 SER A 6 6.177 -3.859 -7.921 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.945 -5.082 -8.160 1.00 0.00 H new ATOM 0 HG SER A 6 4.080 -2.931 -8.261 1.00 0.00 H new ATOM 76 N ILE A 7 7.789 -4.035 -5.494 1.00 0.00 N ATOM 77 CA ILE A 7 8.744 -3.172 -4.807 1.00 0.00 C ATOM 78 C ILE A 7 8.546 -1.722 -5.237 1.00 0.00 C ATOM 79 O ILE A 7 8.782 -0.790 -4.471 1.00 0.00 O ATOM 80 CB ILE A 7 10.197 -3.603 -5.124 1.00 0.00 C ATOM 81 CG1 ILE A 7 10.386 -5.085 -4.806 1.00 0.00 C ATOM 82 CG2 ILE A 7 11.206 -2.767 -4.344 1.00 0.00 C ATOM 83 CD1 ILE A 7 11.743 -5.616 -5.204 1.00 0.00 C ATOM 0 H ILE A 7 8.219 -4.702 -6.134 1.00 0.00 H new ATOM 0 HA ILE A 7 8.571 -3.262 -3.735 1.00 0.00 H new ATOM 0 HB ILE A 7 10.373 -3.438 -6.187 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.243 -5.241 -3.737 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.615 -5.660 -5.318 1.00 0.00 H new ATOM 0 HG21 ILE A 7 12.216 -3.094 -4.589 1.00 0.00 H new ATOM 0 HG22 ILE A 7 11.091 -1.716 -4.610 1.00 0.00 H new ATOM 0 HG23 ILE A 7 11.033 -2.892 -3.275 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.809 -6.674 -4.950 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.882 -5.492 -6.278 1.00 0.00 H new ATOM 0 HD13 ILE A 7 12.519 -5.066 -4.672 1.00 0.00 H new ATOM 95 N VAL A 8 8.081 -1.549 -6.466 1.00 0.00 N ATOM 96 CA VAL A 8 7.915 -0.223 -7.043 1.00 0.00 C ATOM 97 C VAL A 8 6.674 0.460 -6.483 1.00 0.00 C ATOM 98 O VAL A 8 6.675 1.660 -6.220 1.00 0.00 O ATOM 99 CB VAL A 8 7.819 -0.290 -8.580 1.00 0.00 C ATOM 100 CG1 VAL A 8 7.729 1.104 -9.178 1.00 0.00 C ATOM 101 CG2 VAL A 8 9.012 -1.043 -9.150 1.00 0.00 C ATOM 0 H VAL A 8 7.811 -2.314 -7.085 1.00 0.00 H new ATOM 0 HA VAL A 8 8.795 0.361 -6.774 1.00 0.00 H new ATOM 0 HB VAL A 8 6.909 -0.829 -8.845 1.00 0.00 H new ATOM 0 HG11 VAL A 8 7.662 1.031 -10.263 1.00 0.00 H new ATOM 0 HG12 VAL A 8 6.843 1.608 -8.793 1.00 0.00 H new ATOM 0 HG13 VAL A 8 8.617 1.674 -8.907 1.00 0.00 H new ATOM 0 HG21 VAL A 8 8.932 -1.083 -10.236 1.00 0.00 H new ATOM 0 HG22 VAL A 8 9.933 -0.529 -8.873 1.00 0.00 H new ATOM 0 HG23 VAL A 8 9.027 -2.057 -8.750 1.00 0.00 H new ATOM 111 N ALA A 9 5.615 -0.306 -6.295 1.00 0.00 N ATOM 112 CA ALA A 9 4.416 0.226 -5.688 1.00 0.00 C ATOM 113 C ALA A 9 4.652 0.442 -4.200 1.00 0.00 C ATOM 114 O ALA A 9 4.259 1.460 -3.642 1.00 0.00 O ATOM 115 CB ALA A 9 3.250 -0.712 -5.929 1.00 0.00 C ATOM 0 H ALA A 9 5.563 -1.291 -6.553 1.00 0.00 H new ATOM 0 HA ALA A 9 4.171 1.187 -6.141 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.352 -0.302 -5.468 1.00 0.00 H new ATOM 0 HB2 ALA A 9 3.089 -0.824 -7.001 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.470 -1.686 -5.492 1.00 0.00 H new ATOM 121 N ARG A 10 5.320 -0.525 -3.572 1.00 0.00 N ATOM 122 CA ARG A 10 5.678 -0.451 -2.174 1.00 0.00 C ATOM 123 C ARG A 10 6.458 0.830 -1.855 1.00 0.00 C ATOM 124 O ARG A 10 6.278 1.431 -0.791 1.00 0.00 O ATOM 125 CB ARG A 10 6.508 -1.686 -1.810 1.00 0.00 C ATOM 126 CG ARG A 10 6.690 -1.855 -0.325 1.00 0.00 C ATOM 127 CD ARG A 10 5.348 -2.124 0.319 1.00 0.00 C ATOM 128 NE ARG A 10 5.068 -3.554 0.434 1.00 0.00 N ATOM 129 CZ ARG A 10 4.101 -4.080 1.183 1.00 0.00 C ATOM 130 NH1 ARG A 10 3.301 -3.299 1.904 1.00 0.00 N ATOM 131 NH2 ARG A 10 3.948 -5.396 1.208 1.00 0.00 N ATOM 0 H ARG A 10 5.626 -1.383 -4.030 1.00 0.00 H new ATOM 0 HA ARG A 10 4.764 -0.426 -1.580 1.00 0.00 H new ATOM 0 HB2 ARG A 10 6.024 -2.575 -2.215 1.00 0.00 H new ATOM 0 HB3 ARG A 10 7.487 -1.612 -2.284 1.00 0.00 H new ATOM 0 HG2 ARG A 10 7.374 -2.679 -0.123 1.00 0.00 H new ATOM 0 HG3 ARG A 10 7.137 -0.957 0.102 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.325 -1.670 1.310 1.00 0.00 H new ATOM 0 HD3 ARG A 10 4.563 -1.648 -0.268 1.00 0.00 H new ATOM 0 HE ARG A 10 5.656 -4.195 -0.098 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.425 -2.287 1.886 1.00 0.00 H new ATOM 0 HH12 ARG A 10 2.563 -3.712 2.474 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.567 -5.992 0.658 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.212 -5.813 1.777 1.00 0.00 H new ATOM 145 N SER A 11 7.308 1.249 -2.785 1.00 0.00 N ATOM 146 CA SER A 11 8.134 2.428 -2.587 1.00 0.00 C ATOM 147 C SER A 11 7.347 3.717 -2.834 1.00 0.00 C ATOM 148 O SER A 11 7.271 4.574 -1.953 1.00 0.00 O ATOM 149 CB SER A 11 9.372 2.361 -3.480 1.00 0.00 C ATOM 150 OG SER A 11 9.046 1.881 -4.768 1.00 0.00 O ATOM 0 H SER A 11 7.441 0.787 -3.684 1.00 0.00 H new ATOM 0 HA SER A 11 8.456 2.443 -1.546 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.820 3.351 -3.560 1.00 0.00 H new ATOM 0 HB3 SER A 11 10.118 1.710 -3.024 1.00 0.00 H new ATOM 0 HG SER A 11 9.045 0.901 -4.761 1.00 0.00 H new ATOM 156 N ASN A 12 6.732 3.851 -4.014 1.00 0.00 N ATOM 157 CA ASN A 12 5.989 5.075 -4.341 1.00 0.00 C ATOM 158 C ASN A 12 4.839 5.292 -3.355 1.00 0.00 C ATOM 159 O ASN A 12 4.383 6.414 -3.145 1.00 0.00 O ATOM 160 CB ASN A 12 5.488 5.067 -5.801 1.00 0.00 C ATOM 161 CG ASN A 12 4.365 4.078 -6.107 1.00 0.00 C ATOM 162 OD1 ASN A 12 3.460 3.861 -5.310 1.00 0.00 O ATOM 163 ND2 ASN A 12 4.419 3.469 -7.280 1.00 0.00 N ATOM 0 H ASN A 12 6.732 3.142 -4.747 1.00 0.00 H new ATOM 0 HA ASN A 12 6.677 5.915 -4.246 1.00 0.00 H new ATOM 0 HB2 ASN A 12 5.144 6.070 -6.054 1.00 0.00 H new ATOM 0 HB3 ASN A 12 6.332 4.845 -6.455 1.00 0.00 H new ATOM 0 HD21 ASN A 12 3.695 2.799 -7.541 1.00 0.00 H new ATOM 0 HD22 ASN A 12 5.184 3.669 -7.924 1.00 0.00 H new ATOM 170 N PHE A 13 4.389 4.202 -2.752 1.00 0.00 N ATOM 171 CA PHE A 13 3.396 4.244 -1.691 1.00 0.00 C ATOM 172 C PHE A 13 3.899 5.033 -0.480 1.00 0.00 C ATOM 173 O PHE A 13 3.306 6.041 -0.092 1.00 0.00 O ATOM 174 CB PHE A 13 3.042 2.819 -1.273 1.00 0.00 C ATOM 175 CG PHE A 13 2.172 2.739 -0.061 1.00 0.00 C ATOM 176 CD1 PHE A 13 0.845 3.099 -0.129 1.00 0.00 C ATOM 177 CD2 PHE A 13 2.690 2.310 1.149 1.00 0.00 C ATOM 178 CE1 PHE A 13 0.039 3.033 0.988 1.00 0.00 C ATOM 179 CE2 PHE A 13 1.893 2.242 2.272 1.00 0.00 C ATOM 180 CZ PHE A 13 0.563 2.604 2.191 1.00 0.00 C ATOM 0 H PHE A 13 4.704 3.260 -2.986 1.00 0.00 H new ATOM 0 HA PHE A 13 2.510 4.752 -2.072 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.538 2.323 -2.102 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.963 2.268 -1.083 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.431 3.437 -1.067 1.00 0.00 H new ATOM 0 HD2 PHE A 13 3.730 2.025 1.214 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.001 3.317 0.922 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.307 1.907 3.211 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.066 2.552 3.067 1.00 0.00 H new ATOM 190 N ASN A 14 4.995 4.567 0.113 1.00 0.00 N ATOM 191 CA ASN A 14 5.525 5.180 1.332 1.00 0.00 C ATOM 192 C ASN A 14 6.097 6.560 1.035 1.00 0.00 C ATOM 193 O ASN A 14 6.092 7.443 1.891 1.00 0.00 O ATOM 194 CB ASN A 14 6.580 4.285 2.003 1.00 0.00 C ATOM 195 CG ASN A 14 7.935 4.293 1.318 1.00 0.00 C ATOM 196 OD1 ASN A 14 8.775 5.152 1.589 1.00 0.00 O ATOM 197 ND2 ASN A 14 8.173 3.316 0.460 1.00 0.00 N ATOM 0 H ASN A 14 5.533 3.770 -0.228 1.00 0.00 H new ATOM 0 HA ASN A 14 4.697 5.292 2.032 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.707 4.606 3.037 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.206 3.261 2.031 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.079 3.255 -0.004 1.00 0.00 H new ATOM 0 HD22 ASN A 14 7.451 2.624 0.262 1.00 0.00 H new ATOM 204 N VAL A 15 6.568 6.745 -0.187 1.00 0.00 N ATOM 205 CA VAL A 15 7.054 8.042 -0.633 1.00 0.00 C ATOM 206 C VAL A 15 5.885 9.014 -0.822 1.00 0.00 C ATOM 207 O VAL A 15 6.054 10.230 -0.737 1.00 0.00 O ATOM 208 CB VAL A 15 7.865 7.916 -1.951 1.00 0.00 C ATOM 209 CG1 VAL A 15 8.284 9.280 -2.475 1.00 0.00 C ATOM 210 CG2 VAL A 15 9.096 7.048 -1.742 1.00 0.00 C ATOM 0 H VAL A 15 6.625 6.010 -0.892 1.00 0.00 H new ATOM 0 HA VAL A 15 7.719 8.433 0.137 1.00 0.00 H new ATOM 0 HB VAL A 15 7.216 7.446 -2.690 1.00 0.00 H new ATOM 0 HG11 VAL A 15 8.850 9.157 -3.398 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.397 9.883 -2.670 1.00 0.00 H new ATOM 0 HG13 VAL A 15 8.906 9.780 -1.732 1.00 0.00 H new ATOM 0 HG21 VAL A 15 9.651 6.972 -2.677 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.732 7.496 -0.978 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.789 6.053 -1.420 1.00 0.00 H new ATOM 220 N CYS A 16 4.686 8.483 -1.043 1.00 0.00 N ATOM 221 CA CYS A 16 3.522 9.331 -1.252 1.00 0.00 C ATOM 222 C CYS A 16 3.029 9.902 0.074 1.00 0.00 C ATOM 223 O CYS A 16 2.546 11.029 0.130 1.00 0.00 O ATOM 224 CB CYS A 16 2.406 8.553 -1.950 1.00 0.00 C ATOM 225 SG CYS A 16 0.867 9.499 -2.158 1.00 0.00 S ATOM 0 H CYS A 16 4.498 7.481 -1.081 1.00 0.00 H new ATOM 0 HA CYS A 16 3.815 10.161 -1.895 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.759 8.232 -2.930 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.192 7.651 -1.377 1.00 0.00 H new ATOM 230 N ARG A 17 3.197 9.141 1.149 1.00 0.00 N ATOM 231 CA ARG A 17 2.755 9.574 2.466 1.00 0.00 C ATOM 232 C ARG A 17 3.833 10.393 3.151 1.00 0.00 C ATOM 233 O ARG A 17 3.662 10.856 4.278 1.00 0.00 O ATOM 234 CB ARG A 17 2.361 8.391 3.332 1.00 0.00 C ATOM 235 CG ARG A 17 3.446 7.361 3.484 1.00 0.00 C ATOM 236 CD ARG A 17 3.189 6.491 4.681 1.00 0.00 C ATOM 237 NE ARG A 17 4.195 6.717 5.712 1.00 0.00 N ATOM 238 CZ ARG A 17 4.389 5.911 6.756 1.00 0.00 C ATOM 239 NH1 ARG A 17 3.551 4.912 7.000 1.00 0.00 N ATOM 240 NH2 ARG A 17 5.392 6.150 7.590 1.00 0.00 N ATOM 0 H ARG A 17 3.637 8.221 1.133 1.00 0.00 H new ATOM 0 HA ARG A 17 1.874 10.201 2.330 1.00 0.00 H new ATOM 0 HB2 ARG A 17 2.077 8.754 4.320 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.479 7.916 2.902 1.00 0.00 H new ATOM 0 HG2 ARG A 17 3.498 6.746 2.586 1.00 0.00 H new ATOM 0 HG3 ARG A 17 4.412 7.856 3.588 1.00 0.00 H new ATOM 0 HD2 ARG A 17 2.197 6.701 5.082 1.00 0.00 H new ATOM 0 HD3 ARG A 17 3.197 5.443 4.383 1.00 0.00 H new ATOM 0 HE ARG A 17 4.787 7.543 5.629 1.00 0.00 H new ATOM 0 HH11 ARG A 17 2.751 4.756 6.387 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.707 4.300 7.801 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.009 6.946 7.431 1.00 0.00 H new ATOM 0 HH22 ARG A 17 5.546 5.537 8.391 1.00 0.00 H new ATOM 254 N LEU A 18 4.943 10.560 2.454 1.00 0.00 N ATOM 255 CA LEU A 18 6.061 11.332 2.956 1.00 0.00 C ATOM 256 C LEU A 18 5.738 12.837 3.001 1.00 0.00 C ATOM 257 O LEU A 18 5.880 13.460 4.051 1.00 0.00 O ATOM 258 CB LEU A 18 7.302 11.052 2.103 1.00 0.00 C ATOM 259 CG LEU A 18 8.565 11.811 2.497 1.00 0.00 C ATOM 260 CD1 LEU A 18 8.985 11.449 3.913 1.00 0.00 C ATOM 261 CD2 LEU A 18 9.682 11.511 1.509 1.00 0.00 C ATOM 0 H LEU A 18 5.093 10.164 1.526 1.00 0.00 H new ATOM 0 HA LEU A 18 6.262 11.025 3.982 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.515 9.984 2.145 1.00 0.00 H new ATOM 0 HB3 LEU A 18 7.067 11.289 1.065 1.00 0.00 H new ATOM 0 HG LEU A 18 8.356 12.880 2.470 1.00 0.00 H new ATOM 0 HD11 LEU A 18 9.888 12.000 4.177 1.00 0.00 H new ATOM 0 HD12 LEU A 18 8.186 11.708 4.607 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.183 10.379 3.971 1.00 0.00 H new ATOM 0 HD21 LEU A 18 10.580 12.057 1.798 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.892 10.441 1.511 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.376 11.819 0.509 1.00 0.00 H new ATOM 273 N PRO A 19 5.283 13.452 1.881 1.00 0.00 N ATOM 274 CA PRO A 19 5.003 14.894 1.839 1.00 0.00 C ATOM 275 C PRO A 19 3.632 15.272 2.401 1.00 0.00 C ATOM 276 O PRO A 19 3.048 16.282 2.007 1.00 0.00 O ATOM 277 CB PRO A 19 5.069 15.202 0.349 1.00 0.00 C ATOM 278 CG PRO A 19 4.589 13.959 -0.311 1.00 0.00 C ATOM 279 CD PRO A 19 5.031 12.820 0.568 1.00 0.00 C ATOM 0 HA PRO A 19 5.704 15.457 2.455 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.441 16.055 0.092 1.00 0.00 H new ATOM 0 HB3 PRO A 19 6.085 15.449 0.040 1.00 0.00 H new ATOM 0 HG2 PRO A 19 3.504 13.969 -0.419 1.00 0.00 H new ATOM 0 HG3 PRO A 19 5.008 13.863 -1.313 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.263 12.049 0.638 1.00 0.00 H new ATOM 0 HD3 PRO A 19 5.929 12.341 0.178 1.00 0.00 H new ATOM 287 N GLY A 20 3.130 14.469 3.327 1.00 0.00 N ATOM 288 CA GLY A 20 1.882 14.790 3.988 1.00 0.00 C ATOM 289 C GLY A 20 0.660 14.333 3.217 1.00 0.00 C ATOM 290 O GLY A 20 -0.348 15.034 3.168 1.00 0.00 O ATOM 0 H GLY A 20 3.566 13.599 3.633 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.873 14.329 4.976 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.826 15.868 4.139 1.00 0.00 H new ATOM 294 N THR A 21 0.745 13.156 2.624 1.00 0.00 N ATOM 295 CA THR A 21 -0.378 12.561 1.953 1.00 0.00 C ATOM 296 C THR A 21 -0.750 11.294 2.696 1.00 0.00 C ATOM 297 O THR A 21 0.124 10.544 3.120 1.00 0.00 O ATOM 298 CB THR A 21 -0.054 12.196 0.496 1.00 0.00 C ATOM 299 OG1 THR A 21 0.897 13.124 -0.047 1.00 0.00 O ATOM 300 CG2 THR A 21 -1.313 12.202 -0.357 1.00 0.00 C ATOM 0 H THR A 21 1.595 12.593 2.598 1.00 0.00 H new ATOM 0 HA THR A 21 -1.195 13.283 1.943 1.00 0.00 H new ATOM 0 HB THR A 21 0.371 11.192 0.486 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.772 12.690 -0.121 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.058 11.941 -1.384 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.023 11.475 0.037 1.00 0.00 H new ATOM 0 HG23 THR A 21 -1.762 13.195 -0.336 1.00 0.00 H new ATOM 308 N PRO A 22 -2.031 11.065 2.910 1.00 0.00 N ATOM 309 CA PRO A 22 -2.514 9.847 3.529 1.00 0.00 C ATOM 310 C PRO A 22 -2.190 8.640 2.678 1.00 0.00 C ATOM 311 O PRO A 22 -2.588 8.558 1.513 1.00 0.00 O ATOM 312 CB PRO A 22 -4.027 10.045 3.617 1.00 0.00 C ATOM 313 CG PRO A 22 -4.335 11.133 2.646 1.00 0.00 C ATOM 314 CD PRO A 22 -3.104 11.988 2.584 1.00 0.00 C ATOM 0 HA PRO A 22 -2.053 9.668 4.500 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.560 9.128 3.364 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -4.330 10.321 4.627 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.577 10.724 1.665 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -5.198 11.714 2.971 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.969 12.426 1.595 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.153 12.813 3.294 1.00 0.00 H new ATOM 322 N GLU A 23 -1.449 7.717 3.255 1.00 0.00 N ATOM 323 CA GLU A 23 -1.138 6.470 2.585 1.00 0.00 C ATOM 324 C GLU A 23 -2.424 5.749 2.187 1.00 0.00 C ATOM 325 O GLU A 23 -2.438 4.962 1.246 1.00 0.00 O ATOM 326 CB GLU A 23 -0.250 5.586 3.465 1.00 0.00 C ATOM 327 CG GLU A 23 -0.861 5.203 4.803 1.00 0.00 C ATOM 328 CD GLU A 23 -0.002 4.209 5.558 1.00 0.00 C ATOM 329 OE1 GLU A 23 1.060 4.615 6.076 1.00 0.00 O ATOM 330 OE2 GLU A 23 -0.385 3.024 5.633 1.00 0.00 O ATOM 0 H GLU A 23 -1.050 7.807 4.189 1.00 0.00 H new ATOM 0 HA GLU A 23 -0.580 6.692 1.676 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -0.010 4.675 2.916 1.00 0.00 H new ATOM 0 HB3 GLU A 23 0.691 6.106 3.646 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -0.996 6.099 5.409 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -1.851 4.776 4.640 1.00 0.00 H new ATOM 337 N ALA A 24 -3.512 6.054 2.888 1.00 0.00 N ATOM 338 CA ALA A 24 -4.826 5.549 2.520 1.00 0.00 C ATOM 339 C ALA A 24 -5.243 6.076 1.149 1.00 0.00 C ATOM 340 O ALA A 24 -5.780 5.330 0.327 1.00 0.00 O ATOM 341 CB ALA A 24 -5.856 5.919 3.574 1.00 0.00 C ATOM 0 H ALA A 24 -3.507 6.650 3.716 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.770 4.462 2.463 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.832 5.532 3.280 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -5.568 5.487 4.532 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -5.908 7.004 3.667 1.00 0.00 H new ATOM 347 N LEU A 25 -4.985 7.358 0.890 1.00 0.00 N ATOM 348 CA LEU A 25 -5.282 7.931 -0.411 1.00 0.00 C ATOM 349 C LEU A 25 -4.300 7.405 -1.456 1.00 0.00 C ATOM 350 O LEU A 25 -4.682 7.101 -2.586 1.00 0.00 O ATOM 351 CB LEU A 25 -5.210 9.455 -0.330 1.00 0.00 C ATOM 352 CG LEU A 25 -6.405 10.203 -0.923 1.00 0.00 C ATOM 353 CD1 LEU A 25 -6.248 11.697 -0.705 1.00 0.00 C ATOM 354 CD2 LEU A 25 -6.571 9.896 -2.404 1.00 0.00 C ATOM 0 H LEU A 25 -4.575 8.009 1.560 1.00 0.00 H new ATOM 0 HA LEU A 25 -6.289 7.640 -0.709 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.107 9.741 0.717 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -4.306 9.786 -0.841 1.00 0.00 H new ATOM 0 HG LEU A 25 -7.305 9.863 -0.410 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -7.105 12.219 -1.131 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.192 11.905 0.364 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.335 12.042 -1.190 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -7.429 10.443 -2.795 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.672 10.198 -2.941 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -6.731 8.826 -2.538 1.00 0.00 H new ATOM 366 N CYS A 26 -3.043 7.272 -1.059 1.00 0.00 N ATOM 367 CA CYS A 26 -2.000 6.804 -1.970 1.00 0.00 C ATOM 368 C CYS A 26 -2.229 5.348 -2.363 1.00 0.00 C ATOM 369 O CYS A 26 -2.011 4.973 -3.509 1.00 0.00 O ATOM 370 CB CYS A 26 -0.606 7.003 -1.359 1.00 0.00 C ATOM 371 SG CYS A 26 -0.337 8.694 -0.746 1.00 0.00 S ATOM 0 H CYS A 26 -2.718 7.480 -0.115 1.00 0.00 H new ATOM 0 HA CYS A 26 -2.053 7.404 -2.878 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.471 6.299 -0.538 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.150 6.769 -2.108 1.00 0.00 H new ATOM 376 N ALA A 27 -2.708 4.539 -1.419 1.00 0.00 N ATOM 377 CA ALA A 27 -3.039 3.140 -1.694 1.00 0.00 C ATOM 378 C ALA A 27 -4.076 3.036 -2.795 1.00 0.00 C ATOM 379 O ALA A 27 -4.018 2.163 -3.659 1.00 0.00 O ATOM 380 CB ALA A 27 -3.538 2.458 -0.432 1.00 0.00 C ATOM 0 H ALA A 27 -2.876 4.828 -0.455 1.00 0.00 H new ATOM 0 HA ALA A 27 -2.133 2.635 -2.031 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.780 1.418 -0.652 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.763 2.496 0.333 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -4.430 2.970 -0.070 1.00 0.00 H new ATOM 386 N THR A 28 -4.971 3.985 -2.775 1.00 0.00 N ATOM 387 CA THR A 28 -6.088 4.031 -3.703 1.00 0.00 C ATOM 388 C THR A 28 -5.610 4.331 -5.129 1.00 0.00 C ATOM 389 O THR A 28 -6.263 3.974 -6.109 1.00 0.00 O ATOM 390 CB THR A 28 -7.101 5.106 -3.257 1.00 0.00 C ATOM 391 OG1 THR A 28 -7.511 4.859 -1.900 1.00 0.00 O ATOM 392 CG2 THR A 28 -8.330 5.135 -4.159 1.00 0.00 C ATOM 0 H THR A 28 -4.953 4.759 -2.111 1.00 0.00 H new ATOM 0 HA THR A 28 -6.570 3.053 -3.701 1.00 0.00 H new ATOM 0 HB THR A 28 -6.606 6.074 -3.328 1.00 0.00 H new ATOM 0 HG1 THR A 28 -6.776 5.081 -1.291 1.00 0.00 H new ATOM 0 HG21 THR A 28 -9.019 5.905 -3.811 1.00 0.00 H new ATOM 0 HG22 THR A 28 -8.025 5.356 -5.182 1.00 0.00 H new ATOM 0 HG23 THR A 28 -8.826 4.165 -4.130 1.00 0.00 H new ATOM 400 N TYR A 29 -4.450 4.960 -5.235 1.00 0.00 N ATOM 401 CA TYR A 29 -3.929 5.368 -6.533 1.00 0.00 C ATOM 402 C TYR A 29 -2.838 4.410 -6.980 1.00 0.00 C ATOM 403 O TYR A 29 -2.803 3.961 -8.125 1.00 0.00 O ATOM 404 CB TYR A 29 -3.378 6.796 -6.449 1.00 0.00 C ATOM 405 CG TYR A 29 -3.065 7.398 -7.796 1.00 0.00 C ATOM 406 CD1 TYR A 29 -4.011 7.381 -8.804 1.00 0.00 C ATOM 407 CD2 TYR A 29 -1.831 7.982 -8.059 1.00 0.00 C ATOM 408 CE1 TYR A 29 -3.746 7.926 -10.043 1.00 0.00 C ATOM 409 CE2 TYR A 29 -1.557 8.532 -9.297 1.00 0.00 C ATOM 410 CZ TYR A 29 -2.518 8.499 -10.284 1.00 0.00 C ATOM 411 OH TYR A 29 -2.250 9.037 -11.518 1.00 0.00 O ATOM 0 H TYR A 29 -3.853 5.199 -4.443 1.00 0.00 H new ATOM 0 HA TYR A 29 -4.737 5.345 -7.264 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -4.104 7.428 -5.937 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -2.473 6.793 -5.842 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -4.976 6.933 -8.618 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -1.077 8.006 -7.286 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -4.497 7.903 -10.819 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -0.596 8.985 -9.490 1.00 0.00 H new ATOM 0 HH TYR A 29 -1.341 9.403 -11.525 1.00 0.00 H new ATOM 421 N THR A 30 -1.951 4.116 -6.051 1.00 0.00 N ATOM 422 CA THR A 30 -0.844 3.202 -6.263 1.00 0.00 C ATOM 423 C THR A 30 -1.320 1.795 -6.643 1.00 0.00 C ATOM 424 O THR A 30 -0.792 1.180 -7.570 1.00 0.00 O ATOM 425 CB THR A 30 0.018 3.141 -4.984 1.00 0.00 C ATOM 426 OG1 THR A 30 0.715 4.381 -4.806 1.00 0.00 O ATOM 427 CG2 THR A 30 1.004 1.996 -5.030 1.00 0.00 C ATOM 0 H THR A 30 -1.979 4.512 -5.111 1.00 0.00 H new ATOM 0 HA THR A 30 -0.253 3.578 -7.098 1.00 0.00 H new ATOM 0 HB THR A 30 -0.649 2.972 -4.139 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.669 4.249 -4.986 1.00 0.00 H new ATOM 0 HG21 THR A 30 1.593 1.986 -4.113 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.464 1.054 -5.125 1.00 0.00 H new ATOM 0 HG23 THR A 30 1.668 2.121 -5.886 1.00 0.00 H new ATOM 435 N GLY A 31 -2.329 1.293 -5.945 1.00 0.00 N ATOM 436 CA GLY A 31 -2.785 -0.060 -6.190 1.00 0.00 C ATOM 437 C GLY A 31 -2.621 -0.944 -4.972 1.00 0.00 C ATOM 438 O GLY A 31 -3.092 -2.082 -4.954 1.00 0.00 O ATOM 0 H GLY A 31 -2.838 1.795 -5.217 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.834 -0.041 -6.485 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.227 -0.485 -7.024 1.00 0.00 H new ATOM 442 N CYS A 32 -1.932 -0.425 -3.962 1.00 0.00 N ATOM 443 CA CYS A 32 -1.788 -1.125 -2.694 1.00 0.00 C ATOM 444 C CYS A 32 -3.116 -1.119 -1.945 1.00 0.00 C ATOM 445 O CYS A 32 -3.979 -0.287 -2.217 1.00 0.00 O ATOM 446 CB CYS A 32 -0.702 -0.467 -1.838 1.00 0.00 C ATOM 447 SG CYS A 32 0.976 -0.579 -2.540 1.00 0.00 S ATOM 0 H CYS A 32 -1.464 0.480 -3.998 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.494 -2.155 -2.896 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.955 0.584 -1.696 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.702 -0.931 -0.852 1.00 0.00 H new ATOM 452 N ILE A 33 -3.289 -2.043 -1.018 1.00 0.00 N ATOM 453 CA ILE A 33 -4.529 -2.117 -0.260 1.00 0.00 C ATOM 454 C ILE A 33 -4.254 -2.100 1.237 1.00 0.00 C ATOM 455 O ILE A 33 -3.304 -2.727 1.709 1.00 0.00 O ATOM 456 CB ILE A 33 -5.341 -3.389 -0.603 1.00 0.00 C ATOM 457 CG1 ILE A 33 -4.482 -4.642 -0.399 1.00 0.00 C ATOM 458 CG2 ILE A 33 -5.873 -3.324 -2.029 1.00 0.00 C ATOM 459 CD1 ILE A 33 -5.210 -5.937 -0.679 1.00 0.00 C ATOM 0 H ILE A 33 -2.594 -2.748 -0.772 1.00 0.00 H new ATOM 0 HA ILE A 33 -5.115 -1.241 -0.538 1.00 0.00 H new ATOM 0 HB ILE A 33 -6.195 -3.444 0.072 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.608 -4.581 -1.047 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.117 -4.657 0.628 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -6.440 -4.229 -2.247 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -6.521 -2.454 -2.136 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -5.038 -3.242 -2.725 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -4.536 -6.777 -0.512 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -6.068 -6.023 -0.013 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -5.552 -5.946 -1.714 1.00 0.00 H new ATOM 471 N ILE A 34 -5.083 -1.378 1.971 1.00 0.00 N ATOM 472 CA ILE A 34 -4.967 -1.313 3.417 1.00 0.00 C ATOM 473 C ILE A 34 -6.163 -1.998 4.061 1.00 0.00 C ATOM 474 O ILE A 34 -7.264 -1.451 4.099 1.00 0.00 O ATOM 475 CB ILE A 34 -4.879 0.145 3.910 1.00 0.00 C ATOM 476 CG1 ILE A 34 -3.694 0.848 3.250 1.00 0.00 C ATOM 477 CG2 ILE A 34 -4.749 0.191 5.427 1.00 0.00 C ATOM 478 CD1 ILE A 34 -3.600 2.323 3.581 1.00 0.00 C ATOM 0 H ILE A 34 -5.849 -0.825 1.586 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.048 -1.825 3.704 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.796 0.664 3.632 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.772 0.356 3.560 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -3.770 0.731 2.169 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -4.688 1.228 5.756 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -5.619 -0.283 5.881 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.847 -0.339 5.731 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -2.735 2.755 3.077 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.505 2.829 3.246 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.492 2.448 4.658 1.00 0.00 H new ATOM 490 N ILE A 35 -5.942 -3.205 4.552 1.00 0.00 N ATOM 491 CA ILE A 35 -7.019 -4.003 5.120 1.00 0.00 C ATOM 492 C ILE A 35 -6.901 -4.085 6.639 1.00 0.00 C ATOM 493 O ILE A 35 -5.793 -4.074 7.182 1.00 0.00 O ATOM 494 CB ILE A 35 -7.043 -5.438 4.537 1.00 0.00 C ATOM 495 CG1 ILE A 35 -5.694 -6.133 4.768 1.00 0.00 C ATOM 496 CG2 ILE A 35 -7.391 -5.405 3.053 1.00 0.00 C ATOM 497 CD1 ILE A 35 -5.652 -7.574 4.296 1.00 0.00 C ATOM 0 H ILE A 35 -5.027 -3.656 4.570 1.00 0.00 H new ATOM 0 HA ILE A 35 -7.950 -3.502 4.854 1.00 0.00 H new ATOM 0 HB ILE A 35 -7.813 -6.011 5.053 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -4.915 -5.570 4.254 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -5.459 -6.103 5.832 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -7.403 -6.421 2.660 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.373 -4.952 2.920 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.645 -4.818 2.517 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -4.666 -7.993 4.495 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -6.407 -8.153 4.828 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -5.853 -7.612 3.225 1.00 0.00 H new ATOM 509 N PRO A 36 -8.045 -4.178 7.341 1.00 0.00 N ATOM 510 CA PRO A 36 -8.078 -4.296 8.805 1.00 0.00 C ATOM 511 C PRO A 36 -7.727 -5.706 9.284 1.00 0.00 C ATOM 512 O PRO A 36 -7.923 -6.049 10.450 1.00 0.00 O ATOM 513 CB PRO A 36 -9.530 -3.966 9.149 1.00 0.00 C ATOM 514 CG PRO A 36 -10.307 -4.372 7.945 1.00 0.00 C ATOM 515 CD PRO A 36 -9.403 -4.161 6.759 1.00 0.00 C ATOM 0 HA PRO A 36 -7.349 -3.643 9.284 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -9.860 -4.509 10.035 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.655 -2.904 9.361 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -10.616 -5.415 8.016 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.215 -3.777 7.851 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.529 -4.948 6.015 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -9.612 -3.215 6.260 1.00 0.00 H new ATOM 523 N GLY A 37 -7.215 -6.518 8.370 1.00 0.00 N ATOM 524 CA GLY A 37 -6.794 -7.859 8.700 1.00 0.00 C ATOM 525 C GLY A 37 -5.403 -8.128 8.180 1.00 0.00 C ATOM 526 O GLY A 37 -4.582 -7.219 8.108 1.00 0.00 O ATOM 0 H GLY A 37 -7.083 -6.263 7.391 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.816 -7.996 9.781 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -7.492 -8.579 8.273 1.00 0.00 H new ATOM 530 N ALA A 38 -5.140 -9.365 7.802 1.00 0.00 N ATOM 531 CA ALA A 38 -3.844 -9.732 7.246 1.00 0.00 C ATOM 532 C ALA A 38 -4.020 -10.739 6.118 1.00 0.00 C ATOM 533 O ALA A 38 -3.091 -11.462 5.759 1.00 0.00 O ATOM 534 CB ALA A 38 -2.951 -10.298 8.338 1.00 0.00 C ATOM 0 H ALA A 38 -5.805 -10.136 7.869 1.00 0.00 H new ATOM 0 HA ALA A 38 -3.368 -8.841 6.837 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -1.985 -10.570 7.913 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -2.808 -9.548 9.116 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -3.419 -11.183 8.769 1.00 0.00 H new ATOM 540 N THR A 39 -5.218 -10.759 5.546 1.00 0.00 N ATOM 541 CA THR A 39 -5.565 -11.734 4.528 1.00 0.00 C ATOM 542 C THR A 39 -5.013 -11.334 3.163 1.00 0.00 C ATOM 543 O THR A 39 -5.748 -10.907 2.273 1.00 0.00 O ATOM 544 CB THR A 39 -7.081 -11.877 4.412 1.00 0.00 C ATOM 545 OG1 THR A 39 -7.687 -11.750 5.710 1.00 0.00 O ATOM 546 CG2 THR A 39 -7.461 -13.218 3.794 1.00 0.00 C ATOM 0 H THR A 39 -5.967 -10.105 5.774 1.00 0.00 H new ATOM 0 HA THR A 39 -5.123 -12.683 4.832 1.00 0.00 H new ATOM 0 HB THR A 39 -7.447 -11.084 3.760 1.00 0.00 H new ATOM 0 HG1 THR A 39 -8.659 -11.841 5.627 1.00 0.00 H new ATOM 0 HG21 THR A 39 -8.546 -13.292 3.724 1.00 0.00 H new ATOM 0 HG22 THR A 39 -7.027 -13.295 2.797 1.00 0.00 H new ATOM 0 HG23 THR A 39 -7.082 -14.027 4.419 1.00 0.00 H new ATOM 554 N CYS A 40 -3.717 -11.455 3.023 1.00 0.00 N ATOM 555 CA CYS A 40 -3.045 -11.194 1.760 1.00 0.00 C ATOM 556 C CYS A 40 -2.156 -12.369 1.383 1.00 0.00 C ATOM 557 O CYS A 40 -1.390 -12.864 2.212 1.00 0.00 O ATOM 558 CB CYS A 40 -2.205 -9.914 1.844 1.00 0.00 C ATOM 559 SG CYS A 40 -3.176 -8.376 1.994 1.00 0.00 S ATOM 0 H CYS A 40 -3.091 -11.737 3.778 1.00 0.00 H new ATOM 0 HA CYS A 40 -3.807 -11.061 0.992 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.535 -9.990 2.701 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.579 -9.847 0.955 1.00 0.00 H new ATOM 564 N PRO A 41 -2.257 -12.844 0.131 1.00 0.00 N ATOM 565 CA PRO A 41 -1.409 -13.928 -0.373 1.00 0.00 C ATOM 566 C PRO A 41 0.048 -13.486 -0.533 1.00 0.00 C ATOM 567 O PRO A 41 0.366 -12.302 -0.386 1.00 0.00 O ATOM 568 CB PRO A 41 -2.029 -14.256 -1.736 1.00 0.00 C ATOM 569 CG PRO A 41 -2.701 -12.998 -2.155 1.00 0.00 C ATOM 570 CD PRO A 41 -3.209 -12.367 -0.890 1.00 0.00 C ATOM 0 HA PRO A 41 -1.376 -14.780 0.307 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -1.268 -14.557 -2.456 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.740 -15.079 -1.660 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.006 -12.336 -2.671 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -3.519 -13.202 -2.846 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.216 -11.279 -0.957 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.229 -12.679 -0.666 1.00 0.00 H new ATOM 578 N GLY A 42 0.917 -14.430 -0.878 1.00 0.00 N ATOM 579 CA GLY A 42 2.343 -14.147 -0.995 1.00 0.00 C ATOM 580 C GLY A 42 2.702 -13.388 -2.263 1.00 0.00 C ATOM 581 O GLY A 42 3.829 -13.475 -2.748 1.00 0.00 O ATOM 0 H GLY A 42 0.660 -15.396 -1.081 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.664 -13.567 -0.129 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.896 -15.086 -0.973 1.00 0.00 H new ATOM 585 N ASP A 43 1.746 -12.637 -2.789 1.00 0.00 N ATOM 586 CA ASP A 43 1.961 -11.826 -3.980 1.00 0.00 C ATOM 587 C ASP A 43 1.823 -10.359 -3.610 1.00 0.00 C ATOM 588 O ASP A 43 2.465 -9.491 -4.187 1.00 0.00 O ATOM 589 CB ASP A 43 0.947 -12.198 -5.070 1.00 0.00 C ATOM 590 CG ASP A 43 1.179 -11.456 -6.375 1.00 0.00 C ATOM 591 OD1 ASP A 43 2.035 -11.901 -7.165 1.00 0.00 O ATOM 592 OD2 ASP A 43 0.488 -10.449 -6.620 1.00 0.00 O ATOM 0 H ASP A 43 0.803 -12.572 -2.405 1.00 0.00 H new ATOM 0 HA ASP A 43 2.962 -12.011 -4.370 1.00 0.00 H new ATOM 0 HB2 ASP A 43 0.998 -13.271 -5.255 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -0.059 -11.984 -4.711 1.00 0.00 H new ATOM 597 N TYR A 44 0.993 -10.100 -2.605 1.00 0.00 N ATOM 598 CA TYR A 44 0.765 -8.742 -2.132 1.00 0.00 C ATOM 599 C TYR A 44 1.471 -8.530 -0.802 1.00 0.00 C ATOM 600 O TYR A 44 1.332 -7.484 -0.169 1.00 0.00 O ATOM 601 CB TYR A 44 -0.731 -8.481 -1.940 1.00 0.00 C ATOM 602 CG TYR A 44 -1.593 -8.875 -3.117 1.00 0.00 C ATOM 603 CD1 TYR A 44 -1.177 -8.656 -4.423 1.00 0.00 C ATOM 604 CD2 TYR A 44 -2.829 -9.472 -2.915 1.00 0.00 C ATOM 605 CE1 TYR A 44 -1.969 -9.019 -5.496 1.00 0.00 C ATOM 606 CE2 TYR A 44 -3.626 -9.838 -3.980 1.00 0.00 C ATOM 607 CZ TYR A 44 -3.193 -9.609 -5.267 1.00 0.00 C ATOM 608 OH TYR A 44 -3.987 -9.978 -6.326 1.00 0.00 O ATOM 0 H TYR A 44 0.467 -10.815 -2.103 1.00 0.00 H new ATOM 0 HA TYR A 44 1.159 -8.053 -2.879 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.071 -9.025 -1.059 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.879 -7.420 -1.737 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -0.218 -8.194 -4.604 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -3.173 -9.653 -1.907 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -1.631 -8.842 -6.506 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -4.585 -10.302 -3.805 1.00 0.00 H new ATOM 0 HH TYR A 44 -4.815 -10.380 -5.990 1.00 0.00 H new ATOM 618 N ALA A 45 2.226 -9.527 -0.375 1.00 0.00 N ATOM 619 CA ALA A 45 2.851 -9.483 0.937 1.00 0.00 C ATOM 620 C ALA A 45 4.323 -9.114 0.852 1.00 0.00 C ATOM 621 O ALA A 45 5.071 -9.310 1.810 1.00 0.00 O ATOM 622 CB ALA A 45 2.680 -10.811 1.651 1.00 0.00 C ATOM 0 H ALA A 45 2.421 -10.372 -0.913 1.00 0.00 H new ATOM 0 HA ALA A 45 2.350 -8.703 1.511 1.00 0.00 H new ATOM 0 HB1 ALA A 45 3.154 -10.761 2.631 1.00 0.00 H new ATOM 0 HB2 ALA A 45 1.618 -11.025 1.772 1.00 0.00 H new ATOM 0 HB3 ALA A 45 3.145 -11.603 1.064 1.00 0.00 H new ATOM 628 N ASN A 46 4.730 -8.560 -0.278 1.00 0.00 N ATOM 629 CA ASN A 46 6.117 -8.159 -0.467 1.00 0.00 C ATOM 630 C ASN A 46 6.180 -6.801 -1.156 1.00 0.00 C ATOM 631 O ASN A 46 6.113 -5.778 -0.444 1.00 0.00 O ATOM 632 CB ASN A 46 6.876 -9.206 -1.285 1.00 0.00 C ATOM 633 CG ASN A 46 8.374 -8.976 -1.253 1.00 0.00 C ATOM 634 OD1 ASN A 46 8.927 -8.528 -0.246 1.00 0.00 O ATOM 635 ND2 ASN A 46 9.047 -9.292 -2.347 1.00 0.00 N ATOM 636 OXT ASN A 46 6.261 -6.762 -2.398 1.00 0.00 O ATOM 0 H ASN A 46 4.123 -8.377 -1.077 1.00 0.00 H new ATOM 0 HA ASN A 46 6.591 -8.081 0.511 1.00 0.00 H new ATOM 0 HB2 ASN A 46 6.654 -10.200 -0.897 1.00 0.00 H new ATOM 0 HB3 ASN A 46 6.528 -9.182 -2.318 1.00 0.00 H new ATOM 0 HD21 ASN A 46 10.059 -9.168 -2.377 1.00 0.00 H new ATOM 0 HD22 ASN A 46 8.554 -9.660 -3.161 1.00 0.00 H new TER 643 ASN A 46