USER MOD reduce.3.24.130724 H: found=0, std=0, add=289, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 291 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 2 THR OG1 : rot 25:sc= 0.88 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -8.21! C(o=-8.2!,f=-12!) USER MOD Single : A 14 ASN : amide:sc= -2.93! C(o=-2.9!,f=-5.6!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 80:sc= 0.0244 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -96:sc= 0.913 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -2.41! C(o=-2.4!,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 16 N THR A 2 -3.763 -4.222 2.446 1.00 0.00 N ATOM 17 CA THR A 2 -3.025 -3.592 1.316 1.00 0.00 C ATOM 18 C THR A 2 -2.044 -4.596 0.708 1.00 0.00 C ATOM 19 O THR A 2 -1.409 -5.359 1.409 1.00 0.00 O ATOM 20 CB THR A 2 -2.277 -2.409 1.935 1.00 0.00 C ATOM 21 OG1 THR A 2 -2.817 -2.128 3.219 1.00 0.00 O ATOM 22 CG2 THR A 2 -2.431 -1.180 1.037 1.00 0.00 C ATOM 0 HA THR A 2 -3.690 -3.271 0.514 1.00 0.00 H new ATOM 0 HB THR A 2 -1.220 -2.658 2.031 1.00 0.00 H new ATOM 0 HG1 THR A 2 -3.239 -2.935 3.580 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.898 -0.338 1.478 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.017 -1.395 0.052 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.488 -0.930 0.940 1.00 0.00 H new ATOM 30 N CYS A 3 -1.917 -4.607 -0.590 1.00 0.00 N ATOM 31 CA CYS A 3 -0.978 -5.569 -1.235 1.00 0.00 C ATOM 32 C CYS A 3 -0.110 -4.840 -2.263 1.00 0.00 C ATOM 33 O CYS A 3 -0.575 -4.440 -3.311 1.00 0.00 O ATOM 34 CB CYS A 3 -1.864 -6.612 -1.926 1.00 0.00 C ATOM 35 SG CYS A 3 -3.253 -7.060 -0.851 1.00 0.00 S ATOM 0 H CYS A 3 -2.421 -3.994 -1.231 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.307 -6.032 -0.512 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.238 -6.215 -2.870 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.277 -7.499 -2.164 1.00 0.00 H new ATOM 40 N CYS A 4 1.146 -4.663 -1.966 1.00 0.00 N ATOM 41 CA CYS A 4 2.043 -3.957 -2.925 1.00 0.00 C ATOM 42 C CYS A 4 3.029 -4.949 -3.548 1.00 0.00 C ATOM 43 O CYS A 4 3.219 -6.036 -3.040 1.00 0.00 O ATOM 44 CB CYS A 4 2.785 -2.918 -2.082 1.00 0.00 C ATOM 45 SG CYS A 4 1.615 -2.047 -1.007 1.00 0.00 S ATOM 0 H CYS A 4 1.591 -4.975 -1.103 1.00 0.00 H new ATOM 0 HA CYS A 4 1.493 -3.496 -3.746 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.552 -3.406 -1.480 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.295 -2.206 -2.732 1.00 0.00 H new ATOM 50 N PRO A 5 3.623 -4.540 -4.635 1.00 0.00 N ATOM 51 CA PRO A 5 4.600 -5.405 -5.340 1.00 0.00 C ATOM 52 C PRO A 5 5.911 -5.482 -4.557 1.00 0.00 C ATOM 53 O PRO A 5 6.062 -6.276 -3.650 1.00 0.00 O ATOM 54 CB PRO A 5 4.812 -4.694 -6.672 1.00 0.00 C ATOM 55 CG PRO A 5 4.477 -3.261 -6.403 1.00 0.00 C ATOM 56 CD PRO A 5 3.446 -3.246 -5.305 1.00 0.00 C ATOM 0 HA PRO A 5 4.253 -6.432 -5.457 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.840 -4.801 -7.017 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.170 -5.110 -7.448 1.00 0.00 H new ATOM 0 HG2 PRO A 5 5.367 -2.707 -6.104 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.090 -2.781 -7.302 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.607 -2.415 -4.618 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.438 -3.138 -5.705 1.00 0.00 H new ATOM 64 N SER A 6 6.861 -4.660 -4.905 1.00 0.00 N ATOM 65 CA SER A 6 8.168 -4.681 -4.187 1.00 0.00 C ATOM 66 C SER A 6 7.995 -4.167 -2.756 1.00 0.00 C ATOM 67 O SER A 6 7.280 -3.213 -2.509 1.00 0.00 O ATOM 68 CB SER A 6 9.074 -3.746 -4.987 1.00 0.00 C ATOM 69 OG SER A 6 10.430 -3.996 -4.638 1.00 0.00 O ATOM 0 H SER A 6 6.790 -3.974 -5.656 1.00 0.00 H new ATOM 0 HA SER A 6 8.583 -5.686 -4.114 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.926 -3.903 -6.055 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.818 -2.707 -4.779 1.00 0.00 H new ATOM 0 HG SER A 6 11.015 -3.399 -5.150 1.00 0.00 H new ATOM 75 N ILE A 7 8.644 -4.787 -1.810 1.00 0.00 N ATOM 76 CA ILE A 7 8.514 -4.328 -0.398 1.00 0.00 C ATOM 77 C ILE A 7 8.660 -2.807 -0.333 1.00 0.00 C ATOM 78 O ILE A 7 7.935 -2.133 0.370 1.00 0.00 O ATOM 79 CB ILE A 7 9.651 -5.015 0.355 1.00 0.00 C ATOM 80 CG1 ILE A 7 9.361 -6.514 0.455 1.00 0.00 C ATOM 81 CG2 ILE A 7 9.760 -4.420 1.760 1.00 0.00 C ATOM 82 CD1 ILE A 7 10.417 -7.186 1.334 1.00 0.00 C ATOM 0 H ILE A 7 9.257 -5.590 -1.952 1.00 0.00 H new ATOM 0 HA ILE A 7 7.544 -4.576 0.033 1.00 0.00 H new ATOM 0 HB ILE A 7 10.589 -4.862 -0.179 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.368 -6.675 0.875 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.363 -6.962 -0.539 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.571 -4.909 2.300 1.00 0.00 H new ATOM 0 HG22 ILE A 7 9.964 -3.352 1.688 1.00 0.00 H new ATOM 0 HG23 ILE A 7 8.823 -4.575 2.295 1.00 0.00 H new ATOM 0 HD11 ILE A 7 10.207 -8.253 1.403 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.404 -7.038 0.895 1.00 0.00 H new ATOM 0 HD13 ILE A 7 10.394 -6.746 2.331 1.00 0.00 H new ATOM 94 N VAL A 8 9.589 -2.260 -1.070 1.00 0.00 N ATOM 95 CA VAL A 8 9.771 -0.781 -1.055 1.00 0.00 C ATOM 96 C VAL A 8 8.417 -0.099 -1.254 1.00 0.00 C ATOM 97 O VAL A 8 7.979 0.680 -0.431 1.00 0.00 O ATOM 98 CB VAL A 8 10.706 -0.483 -2.227 1.00 0.00 C ATOM 99 CG1 VAL A 8 11.041 1.010 -2.246 1.00 0.00 C ATOM 100 CG2 VAL A 8 11.995 -1.291 -2.065 1.00 0.00 C ATOM 0 H VAL A 8 10.227 -2.772 -1.679 1.00 0.00 H new ATOM 0 HA VAL A 8 10.182 -0.416 -0.114 1.00 0.00 H new ATOM 0 HB VAL A 8 10.217 -0.757 -3.162 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.708 1.223 -3.082 1.00 0.00 H new ATOM 0 HG12 VAL A 8 10.123 1.587 -2.358 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.531 1.285 -1.312 1.00 0.00 H new ATOM 0 HG21 VAL A 8 12.664 -1.080 -2.900 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.483 -1.014 -1.130 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.758 -2.355 -2.049 1.00 0.00 H new ATOM 110 N ALA A 9 7.746 -0.395 -2.334 1.00 0.00 N ATOM 111 CA ALA A 9 6.414 0.230 -2.571 1.00 0.00 C ATOM 112 C ALA A 9 5.595 0.187 -1.281 1.00 0.00 C ATOM 113 O ALA A 9 4.866 1.105 -0.962 1.00 0.00 O ATOM 114 CB ALA A 9 5.756 -0.625 -3.655 1.00 0.00 C ATOM 0 H ALA A 9 8.061 -1.039 -3.059 1.00 0.00 H new ATOM 0 HA ALA A 9 6.489 1.274 -2.876 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.768 -0.225 -3.884 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.371 -0.609 -4.555 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.659 -1.651 -3.300 1.00 0.00 H new ATOM 120 N ARG A 10 5.720 -0.874 -0.531 1.00 0.00 N ATOM 121 CA ARG A 10 4.958 -0.978 0.746 1.00 0.00 C ATOM 122 C ARG A 10 5.602 -0.086 1.810 1.00 0.00 C ATOM 123 O ARG A 10 4.926 0.581 2.569 1.00 0.00 O ATOM 124 CB ARG A 10 5.053 -2.451 1.148 1.00 0.00 C ATOM 125 CG ARG A 10 4.073 -2.732 2.289 1.00 0.00 C ATOM 126 CD ARG A 10 3.047 -3.772 1.837 1.00 0.00 C ATOM 127 NE ARG A 10 3.636 -5.085 2.218 1.00 0.00 N ATOM 128 CZ ARG A 10 2.856 -6.095 2.491 1.00 0.00 C ATOM 129 NH1 ARG A 10 1.735 -6.248 1.841 1.00 0.00 N ATOM 130 NH2 ARG A 10 3.197 -6.952 3.413 1.00 0.00 N ATOM 0 H ARG A 10 6.316 -1.673 -0.747 1.00 0.00 H new ATOM 0 HA ARG A 10 3.922 -0.655 0.640 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.825 -3.088 0.293 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.070 -2.689 1.461 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.612 -3.094 3.164 1.00 0.00 H new ATOM 0 HG3 ARG A 10 3.568 -1.812 2.584 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.085 -3.615 2.324 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.873 -3.714 0.762 1.00 0.00 H new ATOM 0 HE ARG A 10 4.649 -5.195 2.266 1.00 0.00 H new ATOM 0 HH11 ARG A 10 1.468 -5.578 1.119 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.125 -7.037 2.054 1.00 0.00 H new ATOM 0 HH21 ARG A 10 4.073 -6.833 3.921 1.00 0.00 H new ATOM 0 HH22 ARG A 10 2.587 -7.741 3.626 1.00 0.00 H new ATOM 144 N SER A 11 6.907 -0.066 1.869 1.00 0.00 N ATOM 145 CA SER A 11 7.595 0.788 2.880 1.00 0.00 C ATOM 146 C SER A 11 7.013 2.203 2.850 1.00 0.00 C ATOM 147 O SER A 11 6.296 2.608 3.743 1.00 0.00 O ATOM 148 CB SER A 11 9.063 0.805 2.453 1.00 0.00 C ATOM 149 OG SER A 11 9.746 1.828 3.166 1.00 0.00 O ATOM 0 H SER A 11 7.525 -0.603 1.262 1.00 0.00 H new ATOM 0 HA SER A 11 7.472 0.411 3.895 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.523 -0.163 2.652 1.00 0.00 H new ATOM 0 HB3 SER A 11 9.140 0.980 1.380 1.00 0.00 H new ATOM 0 HG SER A 11 10.688 1.841 2.897 1.00 0.00 H new ATOM 155 N ASN A 12 7.312 2.954 1.826 1.00 0.00 N ATOM 156 CA ASN A 12 6.770 4.340 1.736 1.00 0.00 C ATOM 157 C ASN A 12 5.262 4.330 2.004 1.00 0.00 C ATOM 158 O ASN A 12 4.743 5.168 2.713 1.00 0.00 O ATOM 159 CB ASN A 12 7.064 4.797 0.304 1.00 0.00 C ATOM 160 CG ASN A 12 6.796 3.650 -0.675 1.00 0.00 C ATOM 161 OD1 ASN A 12 5.659 3.353 -0.983 1.00 0.00 O ATOM 162 ND2 ASN A 12 7.803 2.989 -1.179 1.00 0.00 N ATOM 0 H ASN A 12 7.907 2.669 1.048 1.00 0.00 H new ATOM 0 HA ASN A 12 7.220 5.009 2.470 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.441 5.655 0.052 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.101 5.121 0.222 1.00 0.00 H new ATOM 0 HD21 ASN A 12 7.635 2.223 -1.831 1.00 0.00 H new ATOM 0 HD22 ASN A 12 8.758 3.239 -0.920 1.00 0.00 H new ATOM 169 N PHE A 13 4.556 3.382 1.447 1.00 0.00 N ATOM 170 CA PHE A 13 3.083 3.317 1.675 1.00 0.00 C ATOM 171 C PHE A 13 2.778 3.360 3.176 1.00 0.00 C ATOM 172 O PHE A 13 1.940 4.117 3.628 1.00 0.00 O ATOM 173 CB PHE A 13 2.648 1.978 1.076 1.00 0.00 C ATOM 174 CG PHE A 13 1.140 1.918 1.021 1.00 0.00 C ATOM 175 CD1 PHE A 13 0.428 1.242 2.019 1.00 0.00 C ATOM 176 CD2 PHE A 13 0.454 2.539 -0.029 1.00 0.00 C ATOM 177 CE1 PHE A 13 -0.970 1.187 1.967 1.00 0.00 C ATOM 178 CE2 PHE A 13 -0.945 2.484 -0.080 1.00 0.00 C ATOM 179 CZ PHE A 13 -1.656 1.808 0.917 1.00 0.00 C ATOM 0 H PHE A 13 4.935 2.651 0.845 1.00 0.00 H new ATOM 0 HA PHE A 13 2.557 4.156 1.220 1.00 0.00 H new ATOM 0 HB2 PHE A 13 3.064 1.863 0.075 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.034 1.155 1.678 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.957 0.763 2.829 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.003 3.060 -0.799 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.519 0.665 2.737 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.475 2.964 -0.890 1.00 0.00 H new ATOM 0 HZ PHE A 13 -2.734 1.765 0.877 1.00 0.00 H new ATOM 189 N ASN A 14 3.459 2.564 3.955 1.00 0.00 N ATOM 190 CA ASN A 14 3.209 2.572 5.426 1.00 0.00 C ATOM 191 C ASN A 14 3.510 3.961 5.985 1.00 0.00 C ATOM 192 O ASN A 14 2.956 4.380 6.980 1.00 0.00 O ATOM 193 CB ASN A 14 4.179 1.541 6.006 1.00 0.00 C ATOM 194 CG ASN A 14 4.103 0.248 5.191 1.00 0.00 C ATOM 195 OD1 ASN A 14 5.112 -0.260 4.744 1.00 0.00 O ATOM 196 ND2 ASN A 14 2.943 -0.307 4.979 1.00 0.00 N ATOM 0 H ASN A 14 4.175 1.910 3.639 1.00 0.00 H new ATOM 0 HA ASN A 14 2.175 2.334 5.675 1.00 0.00 H new ATOM 0 HB2 ASN A 14 5.196 1.934 5.989 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.932 1.341 7.048 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.881 -1.169 4.437 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.097 0.121 5.355 1.00 0.00 H new ATOM 203 N VAL A 15 4.386 4.676 5.338 1.00 0.00 N ATOM 204 CA VAL A 15 4.736 6.042 5.806 1.00 0.00 C ATOM 205 C VAL A 15 3.641 7.027 5.373 1.00 0.00 C ATOM 206 O VAL A 15 3.139 7.807 6.159 1.00 0.00 O ATOM 207 CB VAL A 15 6.089 6.329 5.123 1.00 0.00 C ATOM 208 CG1 VAL A 15 5.970 7.467 4.104 1.00 0.00 C ATOM 209 CG2 VAL A 15 7.124 6.706 6.184 1.00 0.00 C ATOM 0 H VAL A 15 4.878 4.369 4.499 1.00 0.00 H new ATOM 0 HA VAL A 15 4.811 6.138 6.889 1.00 0.00 H new ATOM 0 HB VAL A 15 6.401 5.428 4.594 1.00 0.00 H new ATOM 0 HG11 VAL A 15 6.941 7.644 3.641 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.246 7.194 3.336 1.00 0.00 H new ATOM 0 HG13 VAL A 15 5.638 8.374 4.609 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.081 6.909 5.703 1.00 0.00 H new ATOM 0 HG22 VAL A 15 6.790 7.596 6.718 1.00 0.00 H new ATOM 0 HG23 VAL A 15 7.240 5.882 6.888 1.00 0.00 H new ATOM 219 N CYS A 16 3.276 6.989 4.122 1.00 0.00 N ATOM 220 CA CYS A 16 2.218 7.912 3.616 1.00 0.00 C ATOM 221 C CYS A 16 0.934 7.771 4.442 1.00 0.00 C ATOM 222 O CYS A 16 0.061 8.614 4.390 1.00 0.00 O ATOM 223 CB CYS A 16 1.971 7.472 2.173 1.00 0.00 C ATOM 224 SG CYS A 16 1.009 8.739 1.310 1.00 0.00 S ATOM 0 H CYS A 16 3.666 6.356 3.424 1.00 0.00 H new ATOM 0 HA CYS A 16 2.522 8.957 3.685 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.921 7.312 1.663 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.437 6.522 2.158 1.00 0.00 H new ATOM 229 N ARG A 17 0.807 6.712 5.194 1.00 0.00 N ATOM 230 CA ARG A 17 -0.428 6.526 6.011 1.00 0.00 C ATOM 231 C ARG A 17 -0.276 7.192 7.383 1.00 0.00 C ATOM 232 O ARG A 17 -1.194 7.207 8.179 1.00 0.00 O ATOM 233 CB ARG A 17 -0.581 5.013 6.162 1.00 0.00 C ATOM 234 CG ARG A 17 -2.027 4.683 6.536 1.00 0.00 C ATOM 235 CD ARG A 17 -2.548 3.568 5.627 1.00 0.00 C ATOM 236 NE ARG A 17 -2.194 2.304 6.330 1.00 0.00 N ATOM 237 CZ ARG A 17 -3.114 1.411 6.569 1.00 0.00 C ATOM 238 NH1 ARG A 17 -3.999 1.621 7.504 1.00 0.00 N ATOM 239 NH2 ARG A 17 -3.149 0.307 5.873 1.00 0.00 N ATOM 0 H ARG A 17 1.501 5.970 5.279 1.00 0.00 H new ATOM 0 HA ARG A 17 -1.300 6.980 5.540 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -0.312 4.515 5.231 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.098 4.643 6.930 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -2.082 4.372 7.579 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -2.652 5.571 6.435 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.625 3.650 5.479 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -2.086 3.614 4.641 1.00 0.00 H new ATOM 0 HE ARG A 17 -1.232 2.137 6.625 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.971 2.483 8.048 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.719 0.923 7.691 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -2.457 0.143 5.142 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.869 -0.391 6.060 1.00 0.00 H new ATOM 253 N LEU A 18 0.872 7.746 7.666 1.00 0.00 N ATOM 254 CA LEU A 18 1.073 8.412 8.986 1.00 0.00 C ATOM 255 C LEU A 18 0.383 9.784 9.022 1.00 0.00 C ATOM 256 O LEU A 18 -0.221 10.139 10.015 1.00 0.00 O ATOM 257 CB LEU A 18 2.585 8.575 9.134 1.00 0.00 C ATOM 258 CG LEU A 18 2.881 9.500 10.316 1.00 0.00 C ATOM 259 CD1 LEU A 18 4.005 8.903 11.164 1.00 0.00 C ATOM 260 CD2 LEU A 18 3.310 10.872 9.793 1.00 0.00 C ATOM 0 H LEU A 18 1.678 7.767 7.042 1.00 0.00 H new ATOM 0 HA LEU A 18 0.643 7.825 9.797 1.00 0.00 H new ATOM 0 HB2 LEU A 18 3.053 7.603 9.292 1.00 0.00 H new ATOM 0 HB3 LEU A 18 3.009 8.988 8.219 1.00 0.00 H new ATOM 0 HG LEU A 18 1.985 9.607 10.927 1.00 0.00 H new ATOM 0 HD11 LEU A 18 4.215 9.563 12.006 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.700 7.925 11.537 1.00 0.00 H new ATOM 0 HD13 LEU A 18 4.902 8.795 10.555 1.00 0.00 H new ATOM 0 HD21 LEU A 18 3.521 11.532 10.634 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.206 10.765 9.182 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.509 11.298 9.190 1.00 0.00 H new ATOM 272 N PRO A 19 0.494 10.522 7.943 1.00 0.00 N ATOM 273 CA PRO A 19 -0.132 11.862 7.886 1.00 0.00 C ATOM 274 C PRO A 19 -1.642 11.727 7.677 1.00 0.00 C ATOM 275 O PRO A 19 -2.235 10.720 8.008 1.00 0.00 O ATOM 276 CB PRO A 19 0.543 12.524 6.685 1.00 0.00 C ATOM 277 CG PRO A 19 0.996 11.397 5.815 1.00 0.00 C ATOM 278 CD PRO A 19 1.196 10.191 6.696 1.00 0.00 C ATOM 0 HA PRO A 19 -0.006 12.442 8.800 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -0.151 13.176 6.154 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.385 13.142 6.998 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.255 11.188 5.043 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.924 11.656 5.305 1.00 0.00 H new ATOM 0 HD2 PRO A 19 0.785 9.292 6.237 1.00 0.00 H new ATOM 0 HD3 PRO A 19 2.254 10.002 6.875 1.00 0.00 H new ATOM 286 N GLY A 20 -2.271 12.733 7.143 1.00 0.00 N ATOM 287 CA GLY A 20 -3.743 12.659 6.927 1.00 0.00 C ATOM 288 C GLY A 20 -4.040 12.256 5.483 1.00 0.00 C ATOM 289 O GLY A 20 -5.076 12.584 4.940 1.00 0.00 O ATOM 0 H GLY A 20 -1.831 13.604 6.846 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.184 11.936 7.613 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -4.200 13.624 7.145 1.00 0.00 H new ATOM 293 N THR A 21 -3.147 11.543 4.854 1.00 0.00 N ATOM 294 CA THR A 21 -3.396 11.120 3.445 1.00 0.00 C ATOM 295 C THR A 21 -4.103 9.762 3.425 1.00 0.00 C ATOM 296 O THR A 21 -3.708 8.846 4.119 1.00 0.00 O ATOM 297 CB THR A 21 -2.013 11.011 2.802 1.00 0.00 C ATOM 298 OG1 THR A 21 -1.301 12.223 3.009 1.00 0.00 O ATOM 299 CG2 THR A 21 -2.168 10.756 1.300 1.00 0.00 C ATOM 0 H THR A 21 -2.259 11.236 5.251 1.00 0.00 H new ATOM 0 HA THR A 21 -4.033 11.825 2.911 1.00 0.00 H new ATOM 0 HB THR A 21 -1.463 10.185 3.254 1.00 0.00 H new ATOM 0 HG1 THR A 21 -0.413 12.155 2.599 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.183 10.678 0.841 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.716 9.827 1.143 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.716 11.581 0.845 1.00 0.00 H new ATOM 307 N PRO A 22 -5.132 9.680 2.626 1.00 0.00 N ATOM 308 CA PRO A 22 -5.906 8.420 2.511 1.00 0.00 C ATOM 309 C PRO A 22 -5.102 7.361 1.748 1.00 0.00 C ATOM 310 O PRO A 22 -4.406 7.658 0.799 1.00 0.00 O ATOM 311 CB PRO A 22 -7.149 8.834 1.728 1.00 0.00 C ATOM 312 CG PRO A 22 -6.737 10.048 0.958 1.00 0.00 C ATOM 313 CD PRO A 22 -5.665 10.738 1.761 1.00 0.00 C ATOM 0 HA PRO A 22 -6.146 7.975 3.477 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.479 8.037 1.061 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.981 9.055 2.397 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.362 9.771 -0.027 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.587 10.711 0.800 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.891 11.155 1.117 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -6.073 11.563 2.345 1.00 0.00 H new ATOM 321 N GLU A 23 -5.193 6.126 2.163 1.00 0.00 N ATOM 322 CA GLU A 23 -4.436 5.042 1.469 1.00 0.00 C ATOM 323 C GLU A 23 -4.534 5.206 -0.051 1.00 0.00 C ATOM 324 O GLU A 23 -3.540 5.216 -0.749 1.00 0.00 O ATOM 325 CB GLU A 23 -5.110 3.743 1.915 1.00 0.00 C ATOM 326 CG GLU A 23 -4.395 3.194 3.150 1.00 0.00 C ATOM 327 CD GLU A 23 -4.671 1.694 3.275 1.00 0.00 C ATOM 328 OE1 GLU A 23 -4.880 1.241 4.388 1.00 0.00 O ATOM 329 OE2 GLU A 23 -4.668 1.025 2.256 1.00 0.00 O ATOM 0 H GLU A 23 -5.760 5.820 2.954 1.00 0.00 H new ATOM 0 HA GLU A 23 -3.375 5.059 1.717 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.161 3.925 2.141 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.080 3.010 1.109 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.322 3.372 3.071 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -4.740 3.714 4.044 1.00 0.00 H new ATOM 336 N ALA A 24 -5.726 5.330 -0.568 1.00 0.00 N ATOM 337 CA ALA A 24 -5.888 5.489 -2.043 1.00 0.00 C ATOM 338 C ALA A 24 -4.832 6.447 -2.599 1.00 0.00 C ATOM 339 O ALA A 24 -4.015 6.079 -3.420 1.00 0.00 O ATOM 340 CB ALA A 24 -7.287 6.077 -2.225 1.00 0.00 C ATOM 0 H ALA A 24 -6.595 5.328 -0.034 1.00 0.00 H new ATOM 0 HA ALA A 24 -5.766 4.544 -2.572 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.484 6.225 -3.287 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -8.026 5.392 -1.810 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.349 7.034 -1.708 1.00 0.00 H new ATOM 346 N LEU A 25 -4.848 7.677 -2.163 1.00 0.00 N ATOM 347 CA LEU A 25 -3.854 8.663 -2.669 1.00 0.00 C ATOM 348 C LEU A 25 -2.431 8.129 -2.495 1.00 0.00 C ATOM 349 O LEU A 25 -1.571 8.348 -3.325 1.00 0.00 O ATOM 350 CB LEU A 25 -4.071 9.908 -1.811 1.00 0.00 C ATOM 351 CG LEU A 25 -4.057 11.149 -2.703 1.00 0.00 C ATOM 352 CD1 LEU A 25 -5.310 11.983 -2.437 1.00 0.00 C ATOM 353 CD2 LEU A 25 -2.812 11.985 -2.397 1.00 0.00 C ATOM 0 H LEU A 25 -5.509 8.041 -1.477 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.980 8.869 -3.732 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -5.022 9.837 -1.282 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -3.290 9.982 -1.054 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.040 10.843 -3.749 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -5.300 12.868 -3.073 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -6.196 11.388 -2.657 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -5.328 12.288 -1.391 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.802 12.870 -3.033 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.827 12.291 -1.351 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.919 11.391 -2.589 1.00 0.00 H new ATOM 365 N CYS A 26 -2.172 7.433 -1.421 1.00 0.00 N ATOM 366 CA CYS A 26 -0.800 6.892 -1.201 1.00 0.00 C ATOM 367 C CYS A 26 -0.568 5.662 -2.083 1.00 0.00 C ATOM 368 O CYS A 26 0.523 5.426 -2.563 1.00 0.00 O ATOM 369 CB CYS A 26 -0.758 6.508 0.278 1.00 0.00 C ATOM 370 SG CYS A 26 -0.873 8.004 1.293 1.00 0.00 S ATOM 0 H CYS A 26 -2.848 7.216 -0.689 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.025 7.615 -1.456 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.580 5.832 0.513 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.166 5.975 0.500 1.00 0.00 H new ATOM 375 N ALA A 27 -1.586 4.874 -2.299 1.00 0.00 N ATOM 376 CA ALA A 27 -1.422 3.658 -3.147 1.00 0.00 C ATOM 377 C ALA A 27 -1.112 4.056 -4.594 1.00 0.00 C ATOM 378 O ALA A 27 -0.658 3.253 -5.385 1.00 0.00 O ATOM 379 CB ALA A 27 -2.766 2.936 -3.067 1.00 0.00 C ATOM 0 H ALA A 27 -2.524 5.019 -1.925 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.599 3.028 -2.809 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -2.727 2.027 -3.667 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.979 2.677 -2.030 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.552 3.588 -3.447 1.00 0.00 H new ATOM 385 N THR A 28 -1.360 5.287 -4.948 1.00 0.00 N ATOM 386 CA THR A 28 -1.082 5.729 -6.345 1.00 0.00 C ATOM 387 C THR A 28 0.340 6.289 -6.454 1.00 0.00 C ATOM 388 O THR A 28 1.087 5.941 -7.347 1.00 0.00 O ATOM 389 CB THR A 28 -2.112 6.824 -6.626 1.00 0.00 C ATOM 390 OG1 THR A 28 -3.414 6.252 -6.643 1.00 0.00 O ATOM 391 CG2 THR A 28 -1.819 7.469 -7.982 1.00 0.00 C ATOM 0 H THR A 28 -1.742 6.005 -4.332 1.00 0.00 H new ATOM 0 HA THR A 28 -1.153 4.908 -7.058 1.00 0.00 H new ATOM 0 HB THR A 28 -2.057 7.584 -5.847 1.00 0.00 H new ATOM 0 HG1 THR A 28 -3.732 6.136 -5.723 1.00 0.00 H new ATOM 0 HG21 THR A 28 -2.554 8.249 -8.180 1.00 0.00 H new ATOM 0 HG22 THR A 28 -0.821 7.906 -7.969 1.00 0.00 H new ATOM 0 HG23 THR A 28 -1.873 6.712 -8.764 1.00 0.00 H new ATOM 399 N TYR A 29 0.720 7.154 -5.553 1.00 0.00 N ATOM 400 CA TYR A 29 2.094 7.731 -5.612 1.00 0.00 C ATOM 401 C TYR A 29 3.139 6.631 -5.410 1.00 0.00 C ATOM 402 O TYR A 29 4.277 6.760 -5.815 1.00 0.00 O ATOM 403 CB TYR A 29 2.153 8.740 -4.465 1.00 0.00 C ATOM 404 CG TYR A 29 3.345 9.647 -4.658 1.00 0.00 C ATOM 405 CD1 TYR A 29 3.580 10.235 -5.905 1.00 0.00 C ATOM 406 CD2 TYR A 29 4.214 9.896 -3.590 1.00 0.00 C ATOM 407 CE1 TYR A 29 4.685 11.075 -6.085 1.00 0.00 C ATOM 408 CE2 TYR A 29 5.321 10.736 -3.770 1.00 0.00 C ATOM 409 CZ TYR A 29 5.556 11.325 -5.018 1.00 0.00 C ATOM 410 OH TYR A 29 6.646 12.152 -5.194 1.00 0.00 O ATOM 0 H TYR A 29 0.141 7.485 -4.781 1.00 0.00 H new ATOM 0 HA TYR A 29 2.303 8.197 -6.575 1.00 0.00 H new ATOM 0 HB2 TYR A 29 1.236 9.328 -4.435 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.229 8.219 -3.511 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.909 10.041 -6.729 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.032 9.441 -2.628 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.866 11.530 -7.047 1.00 0.00 H new ATOM 0 HE2 TYR A 29 5.992 10.929 -2.946 1.00 0.00 H new ATOM 0 HH TYR A 29 7.145 12.219 -4.353 1.00 0.00 H new ATOM 420 N THR A 30 2.763 5.551 -4.784 1.00 0.00 N ATOM 421 CA THR A 30 3.735 4.444 -4.554 1.00 0.00 C ATOM 422 C THR A 30 3.509 3.322 -5.571 1.00 0.00 C ATOM 423 O THR A 30 4.435 2.839 -6.193 1.00 0.00 O ATOM 424 CB THR A 30 3.446 3.949 -3.137 1.00 0.00 C ATOM 425 OG1 THR A 30 2.063 3.648 -3.016 1.00 0.00 O ATOM 426 CG2 THR A 30 3.824 5.032 -2.127 1.00 0.00 C ATOM 0 H THR A 30 1.824 5.386 -4.421 1.00 0.00 H new ATOM 0 HA THR A 30 4.768 4.772 -4.667 1.00 0.00 H new ATOM 0 HB THR A 30 4.033 3.052 -2.939 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.593 4.417 -2.631 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.617 4.676 -1.118 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.885 5.262 -2.220 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.240 5.931 -2.322 1.00 0.00 H new ATOM 434 N GLY A 31 2.286 2.903 -5.745 1.00 0.00 N ATOM 435 CA GLY A 31 2.004 1.813 -6.721 1.00 0.00 C ATOM 436 C GLY A 31 1.607 0.539 -5.971 1.00 0.00 C ATOM 437 O GLY A 31 2.338 -0.430 -5.944 1.00 0.00 O ATOM 0 H GLY A 31 1.470 3.268 -5.254 1.00 0.00 H new ATOM 0 HA2 GLY A 31 1.203 2.114 -7.396 1.00 0.00 H new ATOM 0 HA3 GLY A 31 2.884 1.625 -7.336 1.00 0.00 H new ATOM 441 N CYS A 32 0.453 0.533 -5.361 1.00 0.00 N ATOM 442 CA CYS A 32 0.009 -0.680 -4.613 1.00 0.00 C ATOM 443 C CYS A 32 -1.488 -0.914 -4.830 1.00 0.00 C ATOM 444 O CYS A 32 -2.204 -0.039 -5.275 1.00 0.00 O ATOM 445 CB CYS A 32 0.297 -0.366 -3.146 1.00 0.00 C ATOM 446 SG CYS A 32 -0.042 -1.830 -2.139 1.00 0.00 S ATOM 0 H CYS A 32 -0.202 1.315 -5.348 1.00 0.00 H new ATOM 0 HA CYS A 32 0.522 -1.583 -4.944 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.337 -0.061 -3.025 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.320 0.468 -2.813 1.00 0.00 H new ATOM 451 N ILE A 33 -1.970 -2.088 -4.522 1.00 0.00 N ATOM 452 CA ILE A 33 -3.421 -2.367 -4.716 1.00 0.00 C ATOM 453 C ILE A 33 -4.113 -2.550 -3.363 1.00 0.00 C ATOM 454 O ILE A 33 -3.532 -3.047 -2.418 1.00 0.00 O ATOM 455 CB ILE A 33 -3.474 -3.663 -5.524 1.00 0.00 C ATOM 456 CG1 ILE A 33 -2.713 -4.762 -4.778 1.00 0.00 C ATOM 457 CG2 ILE A 33 -2.831 -3.437 -6.893 1.00 0.00 C ATOM 458 CD1 ILE A 33 -3.345 -6.121 -5.085 1.00 0.00 C ATOM 0 H ILE A 33 -1.424 -2.863 -4.146 1.00 0.00 H new ATOM 0 HA ILE A 33 -3.931 -1.549 -5.225 1.00 0.00 H new ATOM 0 HB ILE A 33 -4.513 -3.966 -5.656 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.665 -4.761 -5.078 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -2.738 -4.572 -3.705 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.869 -4.361 -7.470 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -3.373 -2.655 -7.425 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -1.792 -3.133 -6.762 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.803 -6.903 -4.554 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -4.386 -6.119 -4.763 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -3.297 -6.311 -6.157 1.00 0.00 H new ATOM 470 N ILE A 34 -5.353 -2.156 -3.266 1.00 0.00 N ATOM 471 CA ILE A 34 -6.086 -2.311 -1.976 1.00 0.00 C ATOM 472 C ILE A 34 -7.303 -3.219 -2.172 1.00 0.00 C ATOM 473 O ILE A 34 -7.927 -3.218 -3.215 1.00 0.00 O ATOM 474 CB ILE A 34 -6.524 -0.896 -1.592 1.00 0.00 C ATOM 475 CG1 ILE A 34 -5.287 -0.014 -1.404 1.00 0.00 C ATOM 476 CG2 ILE A 34 -7.317 -0.943 -0.285 1.00 0.00 C ATOM 477 CD1 ILE A 34 -5.703 1.458 -1.396 1.00 0.00 C ATOM 0 H ILE A 34 -5.891 -1.734 -4.023 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.470 -2.766 -1.201 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.151 -0.483 -2.383 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.787 -0.266 -0.469 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.573 -0.196 -2.207 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.629 0.065 -0.012 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -8.197 -1.572 -0.416 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.691 -1.356 0.506 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.821 2.085 -1.262 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.184 1.705 -2.343 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.401 1.634 -0.578 1.00 0.00 H new ATOM 489 N ILE A 35 -7.643 -3.997 -1.182 1.00 0.00 N ATOM 490 CA ILE A 35 -8.816 -4.907 -1.317 1.00 0.00 C ATOM 491 C ILE A 35 -9.787 -4.705 -0.151 1.00 0.00 C ATOM 492 O ILE A 35 -9.391 -4.300 0.924 1.00 0.00 O ATOM 493 CB ILE A 35 -8.227 -6.317 -1.280 1.00 0.00 C ATOM 494 CG1 ILE A 35 -7.795 -6.648 0.153 1.00 0.00 C ATOM 495 CG2 ILE A 35 -7.013 -6.390 -2.208 1.00 0.00 C ATOM 496 CD1 ILE A 35 -7.261 -8.078 0.215 1.00 0.00 C ATOM 0 H ILE A 35 -7.160 -4.042 -0.285 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.378 -4.719 -2.232 1.00 0.00 H new ATOM 0 HB ILE A 35 -8.978 -7.034 -1.611 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -7.026 -5.948 0.482 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -8.640 -6.536 0.832 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -6.594 -7.396 -2.181 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -7.319 -6.152 -3.227 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -6.260 -5.674 -1.879 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.955 -8.308 1.236 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -8.042 -8.772 -0.095 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.404 -8.176 -0.451 1.00 0.00 H new ATOM 508 N PRO A 36 -11.032 -5.005 -0.405 1.00 0.00 N ATOM 509 CA PRO A 36 -12.074 -4.865 0.639 1.00 0.00 C ATOM 510 C PRO A 36 -11.936 -5.989 1.672 1.00 0.00 C ATOM 511 O PRO A 36 -12.595 -5.993 2.693 1.00 0.00 O ATOM 512 CB PRO A 36 -13.380 -5.000 -0.140 1.00 0.00 C ATOM 513 CG PRO A 36 -13.024 -5.787 -1.363 1.00 0.00 C ATOM 514 CD PRO A 36 -11.578 -5.494 -1.675 1.00 0.00 C ATOM 0 HA PRO A 36 -12.010 -3.928 1.192 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -14.140 -5.511 0.450 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.785 -4.023 -0.404 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.172 -6.853 -1.191 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.663 -5.507 -2.201 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -11.055 -6.387 -2.017 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.483 -4.748 -2.464 1.00 0.00 H new ATOM 553 N CYS A 40 -3.810 -10.725 1.180 1.00 0.00 N ATOM 554 CA CYS A 40 -3.318 -10.533 -0.215 1.00 0.00 C ATOM 555 C CYS A 40 -3.020 -11.892 -0.855 1.00 0.00 C ATOM 556 O CYS A 40 -2.775 -12.861 -0.165 1.00 0.00 O ATOM 557 CB CYS A 40 -2.031 -9.717 -0.076 1.00 0.00 C ATOM 558 SG CYS A 40 -2.408 -8.106 0.657 1.00 0.00 S ATOM 0 HA CYS A 40 -4.051 -10.031 -0.847 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -1.315 -10.252 0.547 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.566 -9.583 -1.053 1.00 0.00 H new ATOM 563 N PRO A 41 -3.046 -11.914 -2.160 1.00 0.00 N ATOM 564 CA PRO A 41 -2.770 -13.168 -2.904 1.00 0.00 C ATOM 565 C PRO A 41 -1.282 -13.519 -2.819 1.00 0.00 C ATOM 566 O PRO A 41 -0.424 -12.663 -2.904 1.00 0.00 O ATOM 567 CB PRO A 41 -3.172 -12.829 -4.339 1.00 0.00 C ATOM 568 CG PRO A 41 -3.051 -11.341 -4.431 1.00 0.00 C ATOM 569 CD PRO A 41 -3.334 -10.790 -3.057 1.00 0.00 C ATOM 0 HA PRO A 41 -3.308 -14.030 -2.511 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.520 -13.324 -5.059 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -4.190 -13.157 -4.552 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -2.053 -11.055 -4.763 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -3.756 -10.941 -5.160 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.703 -9.929 -2.834 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.369 -10.460 -2.964 1.00 0.00 H new ATOM 577 N GLY A 42 -0.970 -14.775 -2.646 1.00 0.00 N ATOM 578 CA GLY A 42 0.460 -15.183 -2.552 1.00 0.00 C ATOM 579 C GLY A 42 1.220 -14.694 -3.787 1.00 0.00 C ATOM 580 O GLY A 42 2.433 -14.623 -3.791 1.00 0.00 O ATOM 0 H GLY A 42 -1.644 -15.536 -2.566 1.00 0.00 H new ATOM 0 HA2 GLY A 42 0.908 -14.767 -1.650 1.00 0.00 H new ATOM 0 HA3 GLY A 42 0.534 -16.268 -2.474 1.00 0.00 H new ATOM 584 N ASP A 43 0.521 -14.360 -4.837 1.00 0.00 N ATOM 585 CA ASP A 43 1.212 -13.878 -6.069 1.00 0.00 C ATOM 586 C ASP A 43 1.296 -12.350 -6.069 1.00 0.00 C ATOM 587 O ASP A 43 1.694 -11.741 -7.043 1.00 0.00 O ATOM 588 CB ASP A 43 0.343 -14.370 -7.227 1.00 0.00 C ATOM 589 CG ASP A 43 0.959 -15.636 -7.826 1.00 0.00 C ATOM 590 OD1 ASP A 43 2.175 -15.736 -7.828 1.00 0.00 O ATOM 591 OD2 ASP A 43 0.204 -16.484 -8.272 1.00 0.00 O ATOM 0 H ASP A 43 -0.497 -14.399 -4.896 1.00 0.00 H new ATOM 0 HA ASP A 43 2.235 -14.249 -6.140 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -0.668 -14.576 -6.875 1.00 0.00 H new ATOM 0 HB3 ASP A 43 0.263 -13.596 -7.990 1.00 0.00 H new ATOM 596 N TYR A 44 0.928 -11.725 -4.985 1.00 0.00 N ATOM 597 CA TYR A 44 0.990 -10.235 -4.927 1.00 0.00 C ATOM 598 C TYR A 44 0.829 -9.755 -3.482 1.00 0.00 C ATOM 599 O TYR A 44 -0.005 -8.923 -3.185 1.00 0.00 O ATOM 600 CB TYR A 44 -0.179 -9.754 -5.785 1.00 0.00 C ATOM 601 CG TYR A 44 0.281 -8.621 -6.671 1.00 0.00 C ATOM 602 CD1 TYR A 44 0.306 -8.786 -8.061 1.00 0.00 C ATOM 603 CD2 TYR A 44 0.682 -7.407 -6.102 1.00 0.00 C ATOM 604 CE1 TYR A 44 0.732 -7.736 -8.882 1.00 0.00 C ATOM 605 CE2 TYR A 44 1.109 -6.356 -6.923 1.00 0.00 C ATOM 606 CZ TYR A 44 1.134 -6.521 -8.314 1.00 0.00 C ATOM 607 OH TYR A 44 1.554 -5.486 -9.125 1.00 0.00 O ATOM 0 H TYR A 44 0.587 -12.179 -4.138 1.00 0.00 H new ATOM 0 HA TYR A 44 1.944 -9.848 -5.286 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.559 -10.574 -6.393 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.999 -9.422 -5.148 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -0.003 -9.723 -8.499 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.662 -7.281 -5.030 1.00 0.00 H new ATOM 0 HE1 TYR A 44 0.751 -7.863 -9.954 1.00 0.00 H new ATOM 0 HE2 TYR A 44 1.419 -5.419 -6.484 1.00 0.00 H new ATOM 0 HH TYR A 44 1.796 -4.714 -8.572 1.00 0.00 H new ATOM 617 N ALA A 45 1.621 -10.272 -2.584 1.00 0.00 N ATOM 618 CA ALA A 45 1.515 -9.844 -1.159 1.00 0.00 C ATOM 619 C ALA A 45 2.872 -9.346 -0.657 1.00 0.00 C ATOM 620 O ALA A 45 3.654 -10.094 -0.105 1.00 0.00 O ATOM 621 CB ALA A 45 1.089 -11.101 -0.400 1.00 0.00 C ATOM 0 H ALA A 45 2.337 -10.973 -2.774 1.00 0.00 H new ATOM 0 HA ALA A 45 0.807 -9.027 -1.023 1.00 0.00 H new ATOM 0 HB1 ALA A 45 0.989 -10.869 0.660 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.133 -11.453 -0.787 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.842 -11.878 -0.532 1.00 0.00 H new ATOM 627 N ASN A 46 3.157 -8.086 -0.843 1.00 0.00 N ATOM 628 CA ASN A 46 4.464 -7.539 -0.377 1.00 0.00 C ATOM 629 C ASN A 46 4.399 -6.011 -0.308 1.00 0.00 C ATOM 630 O ASN A 46 5.358 -5.418 0.157 1.00 0.00 O ATOM 631 CB ASN A 46 5.479 -7.986 -1.431 1.00 0.00 C ATOM 632 CG ASN A 46 6.002 -9.379 -1.078 1.00 0.00 C ATOM 633 OD1 ASN A 46 6.604 -9.571 -0.039 1.00 0.00 O ATOM 634 ND2 ASN A 46 5.799 -10.370 -1.905 1.00 0.00 N ATOM 635 OXT ASN A 46 3.391 -5.462 -0.721 1.00 0.00 O ATOM 0 H ASN A 46 2.542 -7.411 -1.297 1.00 0.00 H new ATOM 0 HA ASN A 46 4.730 -7.892 0.619 1.00 0.00 H new ATOM 0 HB2 ASN A 46 5.013 -8.000 -2.417 1.00 0.00 H new ATOM 0 HB3 ASN A 46 6.306 -7.277 -1.479 1.00 0.00 H new ATOM 0 HD21 ASN A 46 6.145 -11.302 -1.679 1.00 0.00 H new ATOM 0 HD22 ASN A 46 5.294 -10.211 -2.777 1.00 0.00 H new