USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=9 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 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.0969 USER MOD Single : A 11 SER OG : rot 180:sc=-0.00959 USER MOD Single : A 12 ASN : amide:sc= -5.33! C(o=-5.3!,f=-15!) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.0014) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 100:sc= 0.943 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -123:sc= 1.18 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= -5.66! C(o=-5.7!,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -8.253 -4.798 3.692 1.00 0.00 N ATOM 2 C THR A 1 -5.996 -4.482 2.721 1.00 0.00 C ATOM 3 O THR A 1 -6.535 -3.995 1.747 1.00 0.00 O ATOM 4 CB THR A 1 -6.771 -6.682 3.662 1.00 0.00 C ATOM 5 OG1 THR A 1 -7.640 -7.280 4.615 1.00 0.00 O ATOM 6 CG2 THR A 1 -5.343 -7.181 3.884 1.00 0.00 C ATOM 16 N THR A 2 -4.700 -4.443 2.867 1.00 0.00 N ATOM 17 CA THR A 2 -3.851 -3.795 1.827 1.00 0.00 C ATOM 18 C THR A 2 -2.834 -4.795 1.272 1.00 0.00 C ATOM 19 O THR A 2 -2.304 -5.618 1.992 1.00 0.00 O ATOM 20 CB THR A 2 -3.140 -2.651 2.552 1.00 0.00 C ATOM 21 OG1 THR A 2 -4.096 -1.876 3.264 1.00 0.00 O ATOM 22 CG2 THR A 2 -2.422 -1.765 1.533 1.00 0.00 C ATOM 0 H THR A 2 -4.192 -4.832 3.661 1.00 0.00 H new ATOM 0 HA THR A 2 -4.437 -3.439 0.980 1.00 0.00 H new ATOM 0 HB THR A 2 -2.411 -3.062 3.250 1.00 0.00 H new ATOM 0 HG1 THR A 2 -3.641 -1.144 3.730 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.916 -0.951 2.052 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.689 -2.359 0.987 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.149 -1.353 0.833 1.00 0.00 H new ATOM 30 N CYS A 3 -2.556 -4.730 -0.002 1.00 0.00 N ATOM 31 CA CYS A 3 -1.572 -5.677 -0.600 1.00 0.00 C ATOM 32 C CYS A 3 -0.594 -4.923 -1.507 1.00 0.00 C ATOM 33 O CYS A 3 -0.988 -4.282 -2.461 1.00 0.00 O ATOM 34 CB CYS A 3 -2.411 -6.660 -1.418 1.00 0.00 C ATOM 35 SG CYS A 3 -3.115 -7.916 -0.320 1.00 0.00 S ATOM 0 H CYS A 3 -2.968 -4.062 -0.654 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.976 -6.184 0.159 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.208 -6.129 -1.938 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.793 -7.134 -2.181 1.00 0.00 H new ATOM 40 N CYS A 4 0.677 -4.997 -1.217 1.00 0.00 N ATOM 41 CA CYS A 4 1.677 -4.286 -2.066 1.00 0.00 C ATOM 42 C CYS A 4 2.616 -5.297 -2.731 1.00 0.00 C ATOM 43 O CYS A 4 2.658 -6.450 -2.348 1.00 0.00 O ATOM 44 CB CYS A 4 2.448 -3.382 -1.104 1.00 0.00 C ATOM 45 SG CYS A 4 2.090 -1.649 -1.490 1.00 0.00 S ATOM 0 H CYS A 4 1.066 -5.518 -0.431 1.00 0.00 H new ATOM 0 HA CYS A 4 1.208 -3.714 -2.867 1.00 0.00 H new ATOM 0 HB2 CYS A 4 2.165 -3.603 -0.075 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.518 -3.571 -1.188 1.00 0.00 H new ATOM 50 N PRO A 5 3.332 -4.826 -3.716 1.00 0.00 N ATOM 51 CA PRO A 5 4.275 -5.697 -4.461 1.00 0.00 C ATOM 52 C PRO A 5 5.539 -5.973 -3.644 1.00 0.00 C ATOM 53 O PRO A 5 5.595 -6.894 -2.852 1.00 0.00 O ATOM 54 CB PRO A 5 4.616 -4.877 -5.700 1.00 0.00 C ATOM 55 CG PRO A 5 4.387 -3.454 -5.303 1.00 0.00 C ATOM 56 CD PRO A 5 3.329 -3.451 -4.229 1.00 0.00 C ATOM 0 HA PRO A 5 3.847 -6.673 -4.691 1.00 0.00 H new ATOM 0 HB2 PRO A 5 5.649 -5.039 -6.007 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.985 -5.157 -6.544 1.00 0.00 H new ATOM 0 HG2 PRO A 5 5.309 -3.005 -4.935 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.065 -2.863 -6.161 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.561 -2.732 -3.443 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.354 -3.178 -4.632 1.00 0.00 H new ATOM 64 N SER A 6 6.561 -5.189 -3.851 1.00 0.00 N ATOM 65 CA SER A 6 7.839 -5.409 -3.110 1.00 0.00 C ATOM 66 C SER A 6 7.888 -4.574 -1.825 1.00 0.00 C ATOM 67 O SER A 6 7.077 -3.693 -1.603 1.00 0.00 O ATOM 68 CB SER A 6 8.931 -4.961 -4.080 1.00 0.00 C ATOM 69 OG SER A 6 10.198 -5.082 -3.448 1.00 0.00 O ATOM 0 H SER A 6 6.568 -4.404 -4.502 1.00 0.00 H new ATOM 0 HA SER A 6 7.954 -6.448 -2.801 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.903 -5.570 -4.984 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.761 -3.929 -4.386 1.00 0.00 H new ATOM 0 HG SER A 6 10.901 -4.797 -4.068 1.00 0.00 H new ATOM 75 N ILE A 7 8.844 -4.851 -0.978 1.00 0.00 N ATOM 76 CA ILE A 7 8.967 -4.087 0.296 1.00 0.00 C ATOM 77 C ILE A 7 8.969 -2.583 0.015 1.00 0.00 C ATOM 78 O ILE A 7 8.221 -1.831 0.609 1.00 0.00 O ATOM 79 CB ILE A 7 10.308 -4.519 0.888 1.00 0.00 C ATOM 80 CG1 ILE A 7 10.347 -6.046 1.009 1.00 0.00 C ATOM 81 CG2 ILE A 7 10.480 -3.894 2.274 1.00 0.00 C ATOM 82 CD1 ILE A 7 11.572 -6.587 0.271 1.00 0.00 C ATOM 0 H ILE A 7 9.547 -5.577 -1.115 1.00 0.00 H new ATOM 0 HA ILE A 7 8.137 -4.283 0.975 1.00 0.00 H new ATOM 0 HB ILE A 7 11.115 -4.186 0.236 1.00 0.00 H new ATOM 0 HG12 ILE A 7 10.384 -6.337 2.059 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.438 -6.478 0.591 1.00 0.00 H new ATOM 0 HG21 ILE A 7 11.437 -4.202 2.696 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.454 -2.808 2.189 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.672 -4.226 2.926 1.00 0.00 H new ATOM 0 HD11 ILE A 7 11.599 -7.673 0.358 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.515 -6.308 -0.781 1.00 0.00 H new ATOM 0 HD13 ILE A 7 12.477 -6.166 0.710 1.00 0.00 H new ATOM 94 N VAL A 8 9.807 -2.139 -0.886 1.00 0.00 N ATOM 95 CA VAL A 8 9.860 -0.682 -1.205 1.00 0.00 C ATOM 96 C VAL A 8 8.446 -0.102 -1.254 1.00 0.00 C ATOM 97 O VAL A 8 8.139 0.869 -0.590 1.00 0.00 O ATOM 98 CB VAL A 8 10.520 -0.601 -2.581 1.00 0.00 C ATOM 99 CG1 VAL A 8 10.377 0.819 -3.133 1.00 0.00 C ATOM 100 CG2 VAL A 8 12.004 -0.952 -2.454 1.00 0.00 C ATOM 0 H VAL A 8 10.456 -2.722 -1.414 1.00 0.00 H new ATOM 0 HA VAL A 8 10.411 -0.115 -0.455 1.00 0.00 H new ATOM 0 HB VAL A 8 10.036 -1.304 -3.259 1.00 0.00 H new ATOM 0 HG11 VAL A 8 10.848 0.877 -4.114 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.320 1.070 -3.222 1.00 0.00 H new ATOM 0 HG13 VAL A 8 10.861 1.523 -2.456 1.00 0.00 H new ATOM 0 HG21 VAL A 8 12.477 -0.895 -3.435 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.488 -0.248 -1.776 1.00 0.00 H new ATOM 0 HG23 VAL A 8 12.106 -1.963 -2.060 1.00 0.00 H new ATOM 110 N ALA A 9 7.580 -0.694 -2.029 1.00 0.00 N ATOM 111 CA ALA A 9 6.186 -0.180 -2.108 1.00 0.00 C ATOM 112 C ALA A 9 5.624 -0.006 -0.697 1.00 0.00 C ATOM 113 O ALA A 9 4.950 0.960 -0.398 1.00 0.00 O ATOM 114 CB ALA A 9 5.408 -1.254 -2.868 1.00 0.00 C ATOM 0 H ALA A 9 7.777 -1.509 -2.609 1.00 0.00 H new ATOM 0 HA ALA A 9 6.123 0.788 -2.604 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.367 -0.947 -2.968 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.844 -1.386 -3.858 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.458 -2.195 -2.321 1.00 0.00 H new ATOM 120 N ARG A 10 5.901 -0.936 0.177 1.00 0.00 N ATOM 121 CA ARG A 10 5.386 -0.825 1.573 1.00 0.00 C ATOM 122 C ARG A 10 6.032 0.369 2.284 1.00 0.00 C ATOM 123 O ARG A 10 5.399 1.061 3.056 1.00 0.00 O ATOM 124 CB ARG A 10 5.791 -2.135 2.250 1.00 0.00 C ATOM 125 CG ARG A 10 5.212 -2.177 3.667 1.00 0.00 C ATOM 126 CD ARG A 10 5.187 -3.623 4.165 1.00 0.00 C ATOM 127 NE ARG A 10 3.809 -4.106 3.875 1.00 0.00 N ATOM 128 CZ ARG A 10 3.108 -4.681 4.812 1.00 0.00 C ATOM 129 NH1 ARG A 10 3.590 -5.713 5.449 1.00 0.00 N ATOM 130 NH2 ARG A 10 1.922 -4.225 5.112 1.00 0.00 N ATOM 0 H ARG A 10 6.461 -1.767 -0.015 1.00 0.00 H new ATOM 0 HA ARG A 10 4.308 -0.666 1.603 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.427 -2.984 1.671 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.877 -2.217 2.287 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.814 -1.561 4.336 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.204 -1.762 3.672 1.00 0.00 H new ATOM 0 HD2 ARG A 10 5.934 -4.230 3.653 1.00 0.00 H new ATOM 0 HD3 ARG A 10 5.408 -3.677 5.231 1.00 0.00 H new ATOM 0 HE ARG A 10 3.413 -3.987 2.943 1.00 0.00 H new ATOM 0 HH11 ARG A 10 4.516 -6.070 5.214 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.041 -6.162 6.182 1.00 0.00 H new ATOM 0 HH21 ARG A 10 1.544 -3.419 4.613 1.00 0.00 H new ATOM 0 HH22 ARG A 10 1.373 -4.674 5.845 1.00 0.00 H new ATOM 144 N SER A 11 7.290 0.612 2.032 1.00 0.00 N ATOM 145 CA SER A 11 7.977 1.759 2.695 1.00 0.00 C ATOM 146 C SER A 11 7.292 3.078 2.322 1.00 0.00 C ATOM 147 O SER A 11 6.534 3.634 3.091 1.00 0.00 O ATOM 148 CB SER A 11 9.407 1.726 2.157 1.00 0.00 C ATOM 149 OG SER A 11 10.041 2.968 2.435 1.00 0.00 O ATOM 0 H SER A 11 7.872 0.067 1.396 1.00 0.00 H new ATOM 0 HA SER A 11 7.947 1.685 3.782 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.963 0.909 2.618 1.00 0.00 H new ATOM 0 HB3 SER A 11 9.400 1.540 1.083 1.00 0.00 H new ATOM 0 HG SER A 11 10.959 2.950 2.093 1.00 0.00 H new ATOM 155 N ASN A 12 7.555 3.581 1.147 1.00 0.00 N ATOM 156 CA ASN A 12 6.921 4.864 0.723 1.00 0.00 C ATOM 157 C ASN A 12 5.424 4.851 1.045 1.00 0.00 C ATOM 158 O ASN A 12 4.838 5.865 1.364 1.00 0.00 O ATOM 159 CB ASN A 12 7.143 4.930 -0.789 1.00 0.00 C ATOM 160 CG ASN A 12 6.808 3.576 -1.418 1.00 0.00 C ATOM 161 OD1 ASN A 12 5.768 3.010 -1.152 1.00 0.00 O ATOM 162 ND2 ASN A 12 7.652 3.030 -2.250 1.00 0.00 N ATOM 0 H ASN A 12 8.182 3.160 0.461 1.00 0.00 H new ATOM 0 HA ASN A 12 7.346 5.725 1.239 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.517 5.709 -1.225 1.00 0.00 H new ATOM 0 HB3 ASN A 12 8.178 5.195 -1.003 1.00 0.00 H new ATOM 0 HD21 ASN A 12 7.437 2.128 -2.676 1.00 0.00 H new ATOM 0 HD22 ASN A 12 8.526 3.505 -2.474 1.00 0.00 H new ATOM 169 N PHE A 13 4.805 3.708 0.959 1.00 0.00 N ATOM 170 CA PHE A 13 3.346 3.620 1.255 1.00 0.00 C ATOM 171 C PHE A 13 3.078 3.956 2.727 1.00 0.00 C ATOM 172 O PHE A 13 2.207 4.744 3.046 1.00 0.00 O ATOM 173 CB PHE A 13 2.975 2.166 0.955 1.00 0.00 C ATOM 174 CG PHE A 13 1.643 1.836 1.583 1.00 0.00 C ATOM 175 CD1 PHE A 13 0.479 2.473 1.136 1.00 0.00 C ATOM 176 CD2 PHE A 13 1.570 0.891 2.613 1.00 0.00 C ATOM 177 CE1 PHE A 13 -0.756 2.164 1.718 1.00 0.00 C ATOM 178 CE2 PHE A 13 0.336 0.582 3.196 1.00 0.00 C ATOM 179 CZ PHE A 13 -0.828 1.218 2.749 1.00 0.00 C ATOM 0 H PHE A 13 5.247 2.827 0.696 1.00 0.00 H new ATOM 0 HA PHE A 13 2.759 4.323 0.664 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.928 2.008 -0.123 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.745 1.498 1.342 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.534 3.203 0.342 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.468 0.400 2.958 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.654 2.655 1.372 1.00 0.00 H new ATOM 0 HE2 PHE A 13 0.282 -0.147 3.991 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.781 0.980 3.198 1.00 0.00 H new ATOM 189 N ASN A 14 3.819 3.369 3.625 1.00 0.00 N ATOM 190 CA ASN A 14 3.606 3.658 5.072 1.00 0.00 C ATOM 191 C ASN A 14 3.943 5.118 5.370 1.00 0.00 C ATOM 192 O ASN A 14 3.136 5.858 5.898 1.00 0.00 O ATOM 193 CB ASN A 14 4.570 2.726 5.806 1.00 0.00 C ATOM 194 CG ASN A 14 3.783 1.585 6.450 1.00 0.00 C ATOM 195 OD1 ASN A 14 3.040 1.796 7.389 1.00 0.00 O ATOM 196 ND2 ASN A 14 3.914 0.374 5.982 1.00 0.00 N ATOM 0 H ASN A 14 4.563 2.702 3.420 1.00 0.00 H new ATOM 0 HA ASN A 14 2.572 3.500 5.379 1.00 0.00 H new ATOM 0 HB2 ASN A 14 5.307 2.326 5.110 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.119 3.279 6.568 1.00 0.00 H new ATOM 0 HD21 ASN A 14 3.393 -0.395 6.404 1.00 0.00 H new ATOM 0 HD22 ASN A 14 4.537 0.196 5.194 1.00 0.00 H new ATOM 203 N VAL A 15 5.128 5.539 5.030 1.00 0.00 N ATOM 204 CA VAL A 15 5.521 6.953 5.285 1.00 0.00 C ATOM 205 C VAL A 15 4.432 7.895 4.755 1.00 0.00 C ATOM 206 O VAL A 15 3.933 8.747 5.462 1.00 0.00 O ATOM 207 CB VAL A 15 6.857 7.118 4.534 1.00 0.00 C ATOM 208 CG1 VAL A 15 6.735 8.122 3.381 1.00 0.00 C ATOM 209 CG2 VAL A 15 7.927 7.608 5.512 1.00 0.00 C ATOM 0 H VAL A 15 5.844 4.964 4.585 1.00 0.00 H new ATOM 0 HA VAL A 15 5.634 7.193 6.342 1.00 0.00 H new ATOM 0 HB VAL A 15 7.133 6.150 4.116 1.00 0.00 H new ATOM 0 HG11 VAL A 15 7.696 8.213 2.874 1.00 0.00 H new ATOM 0 HG12 VAL A 15 5.983 7.773 2.673 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.439 9.094 3.775 1.00 0.00 H new ATOM 0 HG21 VAL A 15 8.874 7.726 4.986 1.00 0.00 H new ATOM 0 HG22 VAL A 15 7.624 8.567 5.933 1.00 0.00 H new ATOM 0 HG23 VAL A 15 8.047 6.881 6.315 1.00 0.00 H new ATOM 219 N CYS A 16 4.064 7.743 3.514 1.00 0.00 N ATOM 220 CA CYS A 16 3.011 8.629 2.939 1.00 0.00 C ATOM 221 C CYS A 16 1.794 8.678 3.866 1.00 0.00 C ATOM 222 O CYS A 16 1.102 9.673 3.945 1.00 0.00 O ATOM 223 CB CYS A 16 2.636 7.996 1.602 1.00 0.00 C ATOM 224 SG CYS A 16 1.515 9.105 0.716 1.00 0.00 S ATOM 0 H CYS A 16 4.445 7.046 2.874 1.00 0.00 H new ATOM 0 HA CYS A 16 3.362 9.654 2.818 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.532 7.813 1.008 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.159 7.030 1.764 1.00 0.00 H new ATOM 229 N ARG A 17 1.526 7.612 4.569 1.00 0.00 N ATOM 230 CA ARG A 17 0.353 7.605 5.489 1.00 0.00 C ATOM 231 C ARG A 17 0.713 8.303 6.805 1.00 0.00 C ATOM 232 O ARG A 17 -0.148 8.696 7.567 1.00 0.00 O ATOM 233 CB ARG A 17 0.046 6.127 5.732 1.00 0.00 C ATOM 234 CG ARG A 17 -1.465 5.904 5.676 1.00 0.00 C ATOM 235 CD ARG A 17 -1.761 4.630 4.882 1.00 0.00 C ATOM 236 NE ARG A 17 -1.519 3.516 5.839 1.00 0.00 N ATOM 237 CZ ARG A 17 -2.525 2.932 6.431 1.00 0.00 C ATOM 238 NH1 ARG A 17 -3.224 2.032 5.796 1.00 0.00 N ATOM 239 NH2 ARG A 17 -2.831 3.248 7.660 1.00 0.00 N ATOM 0 H ARG A 17 2.067 6.747 4.547 1.00 0.00 H new ATOM 0 HA ARG A 17 -0.504 8.134 5.071 1.00 0.00 H new ATOM 0 HB2 ARG A 17 0.543 5.513 4.981 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.434 5.819 6.703 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -1.869 5.819 6.685 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -1.953 6.759 5.208 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.788 4.621 4.518 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -1.113 4.549 4.009 1.00 0.00 H new ATOM 0 HE ARG A 17 -0.566 3.209 6.032 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -2.985 1.784 4.836 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -4.010 1.576 6.260 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -2.284 3.951 8.157 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.617 2.792 8.123 1.00 0.00 H new ATOM 253 N LEU A 18 1.980 8.460 7.075 1.00 0.00 N ATOM 254 CA LEU A 18 2.403 9.132 8.337 1.00 0.00 C ATOM 255 C LEU A 18 1.783 10.531 8.449 1.00 0.00 C ATOM 256 O LEU A 18 1.216 10.872 9.468 1.00 0.00 O ATOM 257 CB LEU A 18 3.925 9.228 8.243 1.00 0.00 C ATOM 258 CG LEU A 18 4.540 8.919 9.607 1.00 0.00 C ATOM 259 CD1 LEU A 18 4.575 7.405 9.822 1.00 0.00 C ATOM 260 CD2 LEU A 18 5.965 9.474 9.659 1.00 0.00 C ATOM 0 H LEU A 18 2.744 8.151 6.474 1.00 0.00 H new ATOM 0 HA LEU A 18 2.078 8.579 9.218 1.00 0.00 H new ATOM 0 HB2 LEU A 18 4.299 8.527 7.496 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.218 10.226 7.918 1.00 0.00 H new ATOM 0 HG LEU A 18 3.939 9.382 10.390 1.00 0.00 H new ATOM 0 HD11 LEU A 18 5.014 7.186 10.795 1.00 0.00 H new ATOM 0 HD12 LEU A 18 3.560 7.009 9.784 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.176 6.940 9.040 1.00 0.00 H new ATOM 0 HD21 LEU A 18 6.406 9.255 10.632 1.00 0.00 H new ATOM 0 HD22 LEU A 18 6.565 9.010 8.876 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.941 10.553 9.507 1.00 0.00 H new ATOM 272 N PRO A 19 1.915 11.305 7.400 1.00 0.00 N ATOM 273 CA PRO A 19 1.362 12.679 7.404 1.00 0.00 C ATOM 274 C PRO A 19 -0.167 12.636 7.333 1.00 0.00 C ATOM 275 O PRO A 19 -0.789 11.669 7.724 1.00 0.00 O ATOM 276 CB PRO A 19 1.965 13.313 6.152 1.00 0.00 C ATOM 277 CG PRO A 19 2.277 12.166 5.250 1.00 0.00 C ATOM 278 CD PRO A 19 2.577 10.982 6.130 1.00 0.00 C ATOM 0 HA PRO A 19 1.601 13.241 8.307 1.00 0.00 H new ATOM 0 HB2 PRO A 19 1.265 14.004 5.683 1.00 0.00 H new ATOM 0 HB3 PRO A 19 2.863 13.882 6.391 1.00 0.00 H new ATOM 0 HG2 PRO A 19 1.435 11.953 4.591 1.00 0.00 H new ATOM 0 HG3 PRO A 19 3.130 12.398 4.612 1.00 0.00 H new ATOM 0 HD2 PRO A 19 2.189 10.058 5.702 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.650 10.846 6.263 1.00 0.00 H new ATOM 286 N GLY A 20 -0.778 13.679 6.845 1.00 0.00 N ATOM 287 CA GLY A 20 -2.265 13.700 6.760 1.00 0.00 C ATOM 288 C GLY A 20 -2.715 13.298 5.354 1.00 0.00 C ATOM 289 O GLY A 20 -3.349 14.062 4.655 1.00 0.00 O ATOM 0 H GLY A 20 -0.312 14.518 6.501 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -2.689 13.017 7.496 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.637 14.696 6.999 1.00 0.00 H new ATOM 293 N THR A 21 -2.402 12.102 4.939 1.00 0.00 N ATOM 294 CA THR A 21 -2.825 11.652 3.582 1.00 0.00 C ATOM 295 C THR A 21 -3.509 10.285 3.676 1.00 0.00 C ATOM 296 O THR A 21 -3.009 9.385 4.320 1.00 0.00 O ATOM 297 CB THR A 21 -1.535 11.554 2.767 1.00 0.00 C ATOM 298 OG1 THR A 21 -0.719 12.687 3.038 1.00 0.00 O ATOM 299 CG2 THR A 21 -1.872 11.511 1.274 1.00 0.00 C ATOM 0 H THR A 21 -1.873 11.417 5.479 1.00 0.00 H new ATOM 0 HA THR A 21 -3.537 12.337 3.123 1.00 0.00 H new ATOM 0 HB THR A 21 -1.000 10.645 3.042 1.00 0.00 H new ATOM 0 HG1 THR A 21 0.109 12.626 2.518 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.951 11.441 0.695 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.497 10.643 1.067 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.408 12.419 0.996 1.00 0.00 H new ATOM 307 N PRO A 22 -4.638 10.180 3.030 1.00 0.00 N ATOM 308 CA PRO A 22 -5.409 8.911 3.041 1.00 0.00 C ATOM 309 C PRO A 22 -4.694 7.835 2.219 1.00 0.00 C ATOM 310 O PRO A 22 -4.015 8.126 1.253 1.00 0.00 O ATOM 311 CB PRO A 22 -6.740 9.297 2.401 1.00 0.00 C ATOM 312 CG PRO A 22 -6.430 10.492 1.558 1.00 0.00 C ATOM 313 CD PRO A 22 -5.298 11.220 2.233 1.00 0.00 C ATOM 0 HA PRO A 22 -5.527 8.491 4.040 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -7.140 8.481 1.798 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -7.489 9.531 3.158 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -6.148 10.191 0.549 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -7.304 11.137 1.466 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -4.616 11.660 1.506 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -5.663 12.033 2.860 1.00 0.00 H new ATOM 321 N GLU A 23 -4.841 6.595 2.597 1.00 0.00 N ATOM 322 CA GLU A 23 -4.172 5.496 1.842 1.00 0.00 C ATOM 323 C GLU A 23 -4.527 5.579 0.355 1.00 0.00 C ATOM 324 O GLU A 23 -3.843 5.034 -0.488 1.00 0.00 O ATOM 325 CB GLU A 23 -4.723 4.205 2.450 1.00 0.00 C ATOM 326 CG GLU A 23 -6.253 4.255 2.452 1.00 0.00 C ATOM 327 CD GLU A 23 -6.809 2.866 2.767 1.00 0.00 C ATOM 328 OE1 GLU A 23 -6.045 2.033 3.224 1.00 0.00 O ATOM 329 OE2 GLU A 23 -7.991 2.659 2.544 1.00 0.00 O ATOM 0 H GLU A 23 -5.397 6.294 3.398 1.00 0.00 H new ATOM 0 HA GLU A 23 -3.086 5.551 1.913 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.377 3.344 1.878 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -4.351 4.082 3.467 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -6.603 4.975 3.192 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.618 4.593 1.482 1.00 0.00 H new ATOM 336 N ALA A 24 -5.593 6.256 0.027 1.00 0.00 N ATOM 337 CA ALA A 24 -5.991 6.371 -1.406 1.00 0.00 C ATOM 338 C ALA A 24 -4.916 7.123 -2.195 1.00 0.00 C ATOM 339 O ALA A 24 -4.490 6.693 -3.248 1.00 0.00 O ATOM 340 CB ALA A 24 -7.298 7.164 -1.391 1.00 0.00 C ATOM 0 H ALA A 24 -6.205 6.734 0.688 1.00 0.00 H new ATOM 0 HA ALA A 24 -6.110 5.397 -1.881 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.658 7.292 -2.412 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -8.044 6.624 -0.808 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -7.125 8.142 -0.942 1.00 0.00 H new ATOM 346 N LEU A 25 -4.477 8.246 -1.694 1.00 0.00 N ATOM 347 CA LEU A 25 -3.435 9.028 -2.413 1.00 0.00 C ATOM 348 C LEU A 25 -2.069 8.348 -2.276 1.00 0.00 C ATOM 349 O LEU A 25 -1.205 8.495 -3.117 1.00 0.00 O ATOM 350 CB LEU A 25 -3.428 10.389 -1.720 1.00 0.00 C ATOM 351 CG LEU A 25 -3.556 11.495 -2.765 1.00 0.00 C ATOM 352 CD1 LEU A 25 -4.606 12.510 -2.307 1.00 0.00 C ATOM 353 CD2 LEU A 25 -2.207 12.197 -2.934 1.00 0.00 C ATOM 0 H LEU A 25 -4.797 8.655 -0.816 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.639 9.109 -3.481 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -4.251 10.450 -1.008 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.506 10.515 -1.153 1.00 0.00 H new ATOM 0 HG LEU A 25 -3.861 11.061 -3.717 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -4.698 13.300 -3.052 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -5.567 12.010 -2.187 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -4.302 12.944 -1.354 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -2.299 12.986 -3.680 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.901 12.631 -1.982 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.459 11.474 -3.260 1.00 0.00 H new ATOM 365 N CYS A 26 -1.867 7.608 -1.221 1.00 0.00 N ATOM 366 CA CYS A 26 -0.556 6.923 -1.029 1.00 0.00 C ATOM 367 C CYS A 26 -0.571 5.544 -1.693 1.00 0.00 C ATOM 368 O CYS A 26 0.448 5.043 -2.126 1.00 0.00 O ATOM 369 CB CYS A 26 -0.398 6.790 0.485 1.00 0.00 C ATOM 370 SG CYS A 26 -0.322 8.439 1.222 1.00 0.00 S ATOM 0 H CYS A 26 -2.553 7.447 -0.483 1.00 0.00 H new ATOM 0 HA CYS A 26 0.268 7.478 -1.478 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.235 6.230 0.902 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.508 6.231 0.720 1.00 0.00 H new ATOM 375 N ALA A 27 -1.717 4.927 -1.776 1.00 0.00 N ATOM 376 CA ALA A 27 -1.793 3.581 -2.413 1.00 0.00 C ATOM 377 C ALA A 27 -1.671 3.708 -3.934 1.00 0.00 C ATOM 378 O ALA A 27 -1.270 2.785 -4.614 1.00 0.00 O ATOM 379 CB ALA A 27 -3.170 3.037 -2.027 1.00 0.00 C ATOM 0 H ALA A 27 -2.603 5.295 -1.431 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.989 2.922 -2.085 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -3.304 2.045 -2.459 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -3.245 2.973 -0.941 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.944 3.705 -2.405 1.00 0.00 H new ATOM 385 N THR A 28 -2.014 4.846 -4.472 1.00 0.00 N ATOM 386 CA THR A 28 -1.918 5.031 -5.949 1.00 0.00 C ATOM 387 C THR A 28 -0.516 5.515 -6.333 1.00 0.00 C ATOM 388 O THR A 28 0.122 4.966 -7.208 1.00 0.00 O ATOM 389 CB THR A 28 -2.965 6.094 -6.284 1.00 0.00 C ATOM 390 OG1 THR A 28 -4.119 5.886 -5.483 1.00 0.00 O ATOM 391 CG2 THR A 28 -3.344 5.995 -7.761 1.00 0.00 C ATOM 0 H THR A 28 -2.356 5.655 -3.954 1.00 0.00 H new ATOM 0 HA THR A 28 -2.092 4.103 -6.494 1.00 0.00 H new ATOM 0 HB THR A 28 -2.554 7.084 -6.084 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.109 6.509 -4.727 1.00 0.00 H new ATOM 0 HG21 THR A 28 -4.090 6.754 -7.997 1.00 0.00 H new ATOM 0 HG22 THR A 28 -2.458 6.154 -8.375 1.00 0.00 H new ATOM 0 HG23 THR A 28 -3.755 5.006 -7.966 1.00 0.00 H new ATOM 399 N TYR A 29 -0.032 6.539 -5.685 1.00 0.00 N ATOM 400 CA TYR A 29 1.328 7.055 -6.014 1.00 0.00 C ATOM 401 C TYR A 29 2.358 5.929 -5.908 1.00 0.00 C ATOM 402 O TYR A 29 3.409 5.976 -6.516 1.00 0.00 O ATOM 403 CB TYR A 29 1.603 8.134 -4.965 1.00 0.00 C ATOM 404 CG TYR A 29 2.295 9.305 -5.618 1.00 0.00 C ATOM 405 CD1 TYR A 29 3.344 9.087 -6.519 1.00 0.00 C ATOM 406 CD2 TYR A 29 1.889 10.611 -5.320 1.00 0.00 C ATOM 407 CE1 TYR A 29 3.986 10.175 -7.122 1.00 0.00 C ATOM 408 CE2 TYR A 29 2.529 11.699 -5.923 1.00 0.00 C ATOM 409 CZ TYR A 29 3.579 11.482 -6.825 1.00 0.00 C ATOM 410 OH TYR A 29 4.211 12.555 -7.417 1.00 0.00 O ATOM 0 H TYR A 29 -0.519 7.041 -4.942 1.00 0.00 H new ATOM 0 HA TYR A 29 1.389 7.447 -7.029 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.668 8.459 -4.508 1.00 0.00 H new ATOM 0 HB3 TYR A 29 2.225 7.730 -4.166 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.658 8.080 -6.749 1.00 0.00 H new ATOM 0 HD2 TYR A 29 1.081 10.779 -4.624 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.796 10.007 -7.817 1.00 0.00 H new ATOM 0 HE2 TYR A 29 2.214 12.706 -5.693 1.00 0.00 H new ATOM 0 HH TYR A 29 3.804 13.389 -7.102 1.00 0.00 H new ATOM 420 N THR A 30 2.065 4.915 -5.141 1.00 0.00 N ATOM 421 CA THR A 30 3.027 3.786 -4.995 1.00 0.00 C ATOM 422 C THR A 30 2.630 2.631 -5.919 1.00 0.00 C ATOM 423 O THR A 30 3.467 1.984 -6.517 1.00 0.00 O ATOM 424 CB THR A 30 2.917 3.363 -3.530 1.00 0.00 C ATOM 425 OG1 THR A 30 1.581 2.967 -3.254 1.00 0.00 O ATOM 426 CG2 THR A 30 3.299 4.538 -2.628 1.00 0.00 C ATOM 0 H THR A 30 1.200 4.819 -4.609 1.00 0.00 H new ATOM 0 HA THR A 30 4.045 4.071 -5.263 1.00 0.00 H new ATOM 0 HB THR A 30 3.591 2.528 -3.340 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.224 3.510 -2.521 1.00 0.00 H new ATOM 0 HG21 THR A 30 3.220 4.236 -1.584 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.324 4.842 -2.841 1.00 0.00 H new ATOM 0 HG23 THR A 30 2.626 5.374 -2.815 1.00 0.00 H new ATOM 434 N GLY A 31 1.357 2.369 -6.041 1.00 0.00 N ATOM 435 CA GLY A 31 0.906 1.259 -6.926 1.00 0.00 C ATOM 436 C GLY A 31 0.351 0.117 -6.074 1.00 0.00 C ATOM 437 O GLY A 31 0.192 -0.995 -6.538 1.00 0.00 O ATOM 0 H GLY A 31 0.610 2.876 -5.566 1.00 0.00 H new ATOM 0 HA2 GLY A 31 0.141 1.617 -7.615 1.00 0.00 H new ATOM 0 HA3 GLY A 31 1.739 0.902 -7.532 1.00 0.00 H new ATOM 441 N CYS A 32 0.051 0.381 -4.831 1.00 0.00 N ATOM 442 CA CYS A 32 -0.496 -0.693 -3.953 1.00 0.00 C ATOM 443 C CYS A 32 -1.974 -0.930 -4.274 1.00 0.00 C ATOM 444 O CYS A 32 -2.560 -0.239 -5.084 1.00 0.00 O ATOM 445 CB CYS A 32 -0.335 -0.161 -2.528 1.00 0.00 C ATOM 446 SG CYS A 32 0.075 -1.530 -1.415 1.00 0.00 S ATOM 0 H CYS A 32 0.161 1.292 -4.386 1.00 0.00 H new ATOM 0 HA CYS A 32 0.018 -1.644 -4.092 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.450 0.595 -2.497 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.256 0.323 -2.203 1.00 0.00 H new ATOM 451 N ILE A 33 -2.582 -1.899 -3.648 1.00 0.00 N ATOM 452 CA ILE A 33 -4.021 -2.173 -3.923 1.00 0.00 C ATOM 453 C ILE A 33 -4.773 -2.425 -2.614 1.00 0.00 C ATOM 454 O ILE A 33 -4.180 -2.681 -1.586 1.00 0.00 O ATOM 455 CB ILE A 33 -4.024 -3.429 -4.794 1.00 0.00 C ATOM 456 CG1 ILE A 33 -3.108 -4.482 -4.170 1.00 0.00 C ATOM 457 CG2 ILE A 33 -3.517 -3.079 -6.194 1.00 0.00 C ATOM 458 CD1 ILE A 33 -3.278 -5.811 -4.908 1.00 0.00 C ATOM 0 H ILE A 33 -2.146 -2.512 -2.959 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.514 -1.334 -4.414 1.00 0.00 H new ATOM 0 HB ILE A 33 -5.038 -3.822 -4.862 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -2.070 -4.154 -4.225 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -3.347 -4.607 -3.114 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -3.519 -3.974 -6.816 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -4.168 -2.327 -6.639 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -2.502 -2.686 -6.126 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.624 -6.561 -4.462 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -4.314 -6.140 -4.830 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -3.017 -5.680 -5.958 1.00 0.00 H new ATOM 470 N ILE A 34 -6.076 -2.353 -2.645 1.00 0.00 N ATOM 471 CA ILE A 34 -6.866 -2.587 -1.402 1.00 0.00 C ATOM 472 C ILE A 34 -8.021 -3.551 -1.682 1.00 0.00 C ATOM 473 O ILE A 34 -8.645 -3.501 -2.724 1.00 0.00 O ATOM 474 CB ILE A 34 -7.404 -1.212 -1.011 1.00 0.00 C ATOM 475 CG1 ILE A 34 -6.239 -0.231 -0.867 1.00 0.00 C ATOM 476 CG2 ILE A 34 -8.151 -1.314 0.321 1.00 0.00 C ATOM 477 CD1 ILE A 34 -6.777 1.200 -0.831 1.00 0.00 C ATOM 0 H ILE A 34 -6.628 -2.142 -3.477 1.00 0.00 H new ATOM 0 HA ILE A 34 -6.264 -3.032 -0.609 1.00 0.00 H new ATOM 0 HB ILE A 34 -8.086 -0.857 -1.783 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.681 -0.444 0.045 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.546 -0.349 -1.700 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -8.535 -0.332 0.599 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -8.981 -2.013 0.220 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -7.470 -1.670 1.094 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -5.947 1.898 -0.728 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -7.315 1.410 -1.755 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -7.453 1.313 0.016 1.00 0.00 H new ATOM 489 N ILE A 35 -8.312 -4.428 -0.761 1.00 0.00 N ATOM 490 CA ILE A 35 -9.429 -5.390 -0.979 1.00 0.00 C ATOM 491 C ILE A 35 -10.144 -5.683 0.346 1.00 0.00 C ATOM 492 O ILE A 35 -9.516 -6.048 1.322 1.00 0.00 O ATOM 493 CB ILE A 35 -8.764 -6.656 -1.523 1.00 0.00 C ATOM 494 CG1 ILE A 35 -7.571 -7.029 -0.640 1.00 0.00 C ATOM 495 CG2 ILE A 35 -8.277 -6.403 -2.951 1.00 0.00 C ATOM 496 CD1 ILE A 35 -7.242 -8.511 -0.828 1.00 0.00 C ATOM 0 H ILE A 35 -7.826 -4.520 0.131 1.00 0.00 H new ATOM 0 HA ILE A 35 -10.181 -4.999 -1.665 1.00 0.00 H new ATOM 0 HB ILE A 35 -9.487 -7.472 -1.522 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.707 -6.418 -0.900 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.801 -6.826 0.406 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -7.803 -7.305 -3.339 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -9.125 -6.138 -3.583 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.556 -5.586 -2.950 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.392 -8.778 -0.199 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -8.105 -9.114 -0.546 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.994 -8.699 -1.873 1.00 0.00 H new ATOM 508 N PRO A 36 -11.439 -5.514 0.336 1.00 0.00 N ATOM 509 CA PRO A 36 -12.250 -5.766 1.552 1.00 0.00 C ATOM 510 C PRO A 36 -12.360 -7.271 1.808 1.00 0.00 C ATOM 511 O PRO A 36 -13.441 -7.823 1.871 1.00 0.00 O ATOM 512 CB PRO A 36 -13.611 -5.170 1.205 1.00 0.00 C ATOM 513 CG PRO A 36 -13.677 -5.198 -0.289 1.00 0.00 C ATOM 514 CD PRO A 36 -12.263 -5.078 -0.797 1.00 0.00 C ATOM 0 HA PRO A 36 -11.822 -5.332 2.456 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -14.420 -5.751 1.647 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.705 -4.153 1.585 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -14.134 -6.124 -0.637 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -14.292 -4.379 -0.663 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -12.100 -5.705 -1.674 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -12.030 -4.054 -1.089 1.00 0.00 H new ATOM 522 N GLY A 37 -11.249 -7.938 1.949 1.00 0.00 N ATOM 523 CA GLY A 37 -11.285 -9.407 2.193 1.00 0.00 C ATOM 524 C GLY A 37 -10.558 -10.123 1.054 1.00 0.00 C ATOM 525 O GLY A 37 -9.663 -9.579 0.440 1.00 0.00 O ATOM 0 H GLY A 37 -10.316 -7.529 1.906 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.812 -9.641 3.147 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -12.317 -9.752 2.256 1.00 0.00 H new ATOM 529 N ALA A 38 -10.932 -11.341 0.766 1.00 0.00 N ATOM 530 CA ALA A 38 -10.253 -12.081 -0.333 1.00 0.00 C ATOM 531 C ALA A 38 -8.767 -12.243 -0.011 1.00 0.00 C ATOM 532 O ALA A 38 -7.990 -11.319 -0.140 1.00 0.00 O ATOM 533 CB ALA A 38 -10.443 -11.209 -1.575 1.00 0.00 C ATOM 0 H ALA A 38 -11.675 -11.852 1.243 1.00 0.00 H new ATOM 0 HA ALA A 38 -10.661 -13.082 -0.475 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -9.969 -11.688 -2.432 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -11.508 -11.084 -1.773 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -9.988 -10.233 -1.407 1.00 0.00 H new ATOM 539 N THR A 39 -8.370 -13.411 0.412 1.00 0.00 N ATOM 540 CA THR A 39 -6.933 -13.639 0.748 1.00 0.00 C ATOM 541 C THR A 39 -6.028 -12.959 -0.285 1.00 0.00 C ATOM 542 O THR A 39 -6.377 -12.826 -1.441 1.00 0.00 O ATOM 543 CB THR A 39 -6.747 -15.159 0.709 1.00 0.00 C ATOM 544 OG1 THR A 39 -5.367 -15.460 0.561 1.00 0.00 O ATOM 545 CG2 THR A 39 -7.530 -15.750 -0.466 1.00 0.00 C ATOM 0 H THR A 39 -8.978 -14.220 0.540 1.00 0.00 H new ATOM 0 HA THR A 39 -6.670 -13.223 1.720 1.00 0.00 H new ATOM 0 HB THR A 39 -7.119 -15.592 1.638 1.00 0.00 H new ATOM 0 HG1 THR A 39 -5.245 -16.432 0.537 1.00 0.00 H new ATOM 0 HG21 THR A 39 -7.393 -16.831 -0.487 1.00 0.00 H new ATOM 0 HG22 THR A 39 -8.589 -15.521 -0.350 1.00 0.00 H new ATOM 0 HG23 THR A 39 -7.166 -15.320 -1.399 1.00 0.00 H new ATOM 553 N CYS A 40 -4.868 -12.526 0.128 1.00 0.00 N ATOM 554 CA CYS A 40 -3.935 -11.850 -0.822 1.00 0.00 C ATOM 555 C CYS A 40 -3.044 -12.885 -1.518 1.00 0.00 C ATOM 556 O CYS A 40 -2.592 -13.828 -0.899 1.00 0.00 O ATOM 557 CB CYS A 40 -3.095 -10.919 0.057 1.00 0.00 C ATOM 558 SG CYS A 40 -2.308 -9.652 -0.968 1.00 0.00 S ATOM 0 H CYS A 40 -4.524 -12.611 1.085 1.00 0.00 H new ATOM 0 HA CYS A 40 -4.461 -11.309 -1.609 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.726 -10.449 0.811 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.336 -11.493 0.589 1.00 0.00 H new ATOM 563 N PRO A 41 -2.820 -12.670 -2.787 1.00 0.00 N ATOM 564 CA PRO A 41 -1.972 -13.597 -3.578 1.00 0.00 C ATOM 565 C PRO A 41 -0.502 -13.464 -3.164 1.00 0.00 C ATOM 566 O PRO A 41 -0.062 -12.420 -2.726 1.00 0.00 O ATOM 567 CB PRO A 41 -2.179 -13.132 -5.017 1.00 0.00 C ATOM 568 CG PRO A 41 -2.583 -11.697 -4.901 1.00 0.00 C ATOM 569 CD PRO A 41 -3.329 -11.559 -3.599 1.00 0.00 C ATOM 0 HA PRO A 41 -2.232 -14.646 -3.434 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -1.266 -13.240 -5.603 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -2.949 -13.721 -5.516 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -1.708 -11.047 -4.916 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -3.213 -11.404 -5.741 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -3.135 -10.596 -3.127 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.407 -11.631 -3.745 1.00 0.00 H new ATOM 577 N GLY A 42 0.258 -14.517 -3.295 1.00 0.00 N ATOM 578 CA GLY A 42 1.696 -14.454 -2.906 1.00 0.00 C ATOM 579 C GLY A 42 2.460 -13.573 -3.896 1.00 0.00 C ATOM 580 O GLY A 42 3.614 -13.250 -3.691 1.00 0.00 O ATOM 0 H GLY A 42 -0.055 -15.419 -3.655 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.793 -14.052 -1.897 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.123 -15.457 -2.892 1.00 0.00 H new ATOM 584 N ASP A 43 1.829 -13.182 -4.969 1.00 0.00 N ATOM 585 CA ASP A 43 2.523 -12.321 -5.969 1.00 0.00 C ATOM 586 C ASP A 43 2.315 -10.844 -5.624 1.00 0.00 C ATOM 587 O ASP A 43 2.820 -9.964 -6.291 1.00 0.00 O ATOM 588 CB ASP A 43 1.866 -12.660 -7.308 1.00 0.00 C ATOM 589 CG ASP A 43 0.380 -12.301 -7.257 1.00 0.00 C ATOM 590 OD1 ASP A 43 -0.328 -12.663 -8.182 1.00 0.00 O ATOM 591 OD2 ASP A 43 -0.025 -11.671 -6.294 1.00 0.00 O ATOM 0 H ASP A 43 0.864 -13.421 -5.197 1.00 0.00 H new ATOM 0 HA ASP A 43 3.599 -12.494 -5.991 1.00 0.00 H new ATOM 0 HB2 ASP A 43 2.355 -12.112 -8.113 1.00 0.00 H new ATOM 0 HB3 ASP A 43 1.987 -13.721 -7.525 1.00 0.00 H new ATOM 596 N TYR A 44 1.577 -10.569 -4.584 1.00 0.00 N ATOM 597 CA TYR A 44 1.338 -9.152 -4.194 1.00 0.00 C ATOM 598 C TYR A 44 1.092 -9.056 -2.686 1.00 0.00 C ATOM 599 O TYR A 44 0.152 -8.430 -2.240 1.00 0.00 O ATOM 600 CB TYR A 44 0.089 -8.730 -4.969 1.00 0.00 C ATOM 601 CG TYR A 44 0.427 -7.565 -5.868 1.00 0.00 C ATOM 602 CD1 TYR A 44 0.176 -6.255 -5.443 1.00 0.00 C ATOM 603 CD2 TYR A 44 0.994 -7.798 -7.126 1.00 0.00 C ATOM 604 CE1 TYR A 44 0.491 -5.177 -6.279 1.00 0.00 C ATOM 605 CE2 TYR A 44 1.309 -6.720 -7.963 1.00 0.00 C ATOM 606 CZ TYR A 44 1.058 -5.409 -7.539 1.00 0.00 C ATOM 607 OH TYR A 44 1.369 -4.346 -8.361 1.00 0.00 O ATOM 0 H TYR A 44 1.129 -11.265 -3.988 1.00 0.00 H new ATOM 0 HA TYR A 44 2.191 -8.512 -4.420 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -0.284 -9.565 -5.562 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -0.705 -8.451 -4.277 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -0.260 -6.076 -4.471 1.00 0.00 H new ATOM 0 HD2 TYR A 44 1.189 -8.809 -7.452 1.00 0.00 H new ATOM 0 HE1 TYR A 44 0.297 -4.166 -5.952 1.00 0.00 H new ATOM 0 HE2 TYR A 44 1.745 -6.900 -8.935 1.00 0.00 H new ATOM 0 HH TYR A 44 1.755 -4.681 -9.197 1.00 0.00 H new ATOM 617 N ALA A 45 1.930 -9.671 -1.899 1.00 0.00 N ATOM 618 CA ALA A 45 1.742 -9.613 -0.421 1.00 0.00 C ATOM 619 C ALA A 45 2.902 -8.856 0.227 1.00 0.00 C ATOM 620 O ALA A 45 3.887 -9.441 0.630 1.00 0.00 O ATOM 621 CB ALA A 45 1.735 -11.073 0.035 1.00 0.00 C ATOM 0 H ALA A 45 2.736 -10.211 -2.214 1.00 0.00 H new ATOM 0 HA ALA A 45 0.825 -9.094 -0.140 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.600 -11.116 1.116 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.917 -11.603 -0.454 1.00 0.00 H new ATOM 0 HB3 ALA A 45 2.682 -11.542 -0.232 1.00 0.00 H new ATOM 627 N ASN A 46 2.794 -7.559 0.329 1.00 0.00 N ATOM 628 CA ASN A 46 3.891 -6.765 0.952 1.00 0.00 C ATOM 629 C ASN A 46 3.493 -5.288 1.030 1.00 0.00 C ATOM 630 O ASN A 46 4.312 -4.455 0.679 1.00 0.00 O ATOM 631 CB ASN A 46 5.091 -6.950 0.022 1.00 0.00 C ATOM 632 CG ASN A 46 6.204 -7.690 0.766 1.00 0.00 C ATOM 633 OD1 ASN A 46 5.977 -8.734 1.345 1.00 0.00 O ATOM 634 ND2 ASN A 46 7.406 -7.189 0.776 1.00 0.00 N ATOM 635 OXT ASN A 46 2.376 -5.017 1.441 1.00 0.00 O ATOM 0 H ASN A 46 1.993 -7.015 0.008 1.00 0.00 H new ATOM 0 HA ASN A 46 4.111 -7.089 1.969 1.00 0.00 H new ATOM 0 HB2 ASN A 46 4.795 -7.512 -0.864 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.451 -5.980 -0.322 1.00 0.00 H new ATOM 0 HD21 ASN A 46 8.156 -7.673 1.270 1.00 0.00 H new ATOM 0 HD22 ASN A 46 7.597 -6.313 0.290 1.00 0.00 H new TER 642 ASN A 46