USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 315 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 THR N :NH3+ -174:sc= 1.2 (180deg=1.09) USER MOD Single : A 1 THR OG1 : rot -120:sc= 0.278 USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 72:sc= 0.252 USER MOD Single : A 12 ASN : amide:sc= -0.0195 K(o=-0.02,f=-1) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.28) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 75:sc= 0.505 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot -79:sc= 1.19 USER MOD Single : A 39 THR OG1 : rot 180:sc= 0.138 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 ASN : amide:sc= -0.274 K(o=-0.27,f=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -6.803 -1.101 6.970 1.00 0.00 N ATOM 2 CA THR A 1 -5.694 -2.044 6.717 1.00 0.00 C ATOM 3 C THR A 1 -5.057 -1.743 5.368 1.00 0.00 C ATOM 4 O THR A 1 -5.756 -1.471 4.391 1.00 0.00 O ATOM 5 CB THR A 1 -6.202 -3.498 6.722 1.00 0.00 C ATOM 6 OG1 THR A 1 -7.144 -3.673 7.787 1.00 0.00 O ATOM 7 CG2 THR A 1 -5.052 -4.479 6.894 1.00 0.00 C ATOM 0 H1 THR A 1 -7.168 -1.244 7.933 1.00 0.00 H new ATOM 0 H2 THR A 1 -6.458 -0.125 6.872 1.00 0.00 H new ATOM 0 H3 THR A 1 -7.565 -1.269 6.283 1.00 0.00 H new ATOM 0 HA THR A 1 -4.956 -1.924 7.510 1.00 0.00 H new ATOM 0 HB THR A 1 -6.683 -3.697 5.764 1.00 0.00 H new ATOM 0 HG1 THR A 1 -6.818 -4.363 8.402 1.00 0.00 H new ATOM 0 HG21 THR A 1 -5.440 -5.498 6.894 1.00 0.00 H new ATOM 0 HG22 THR A 1 -4.346 -4.359 6.072 1.00 0.00 H new ATOM 0 HG23 THR A 1 -4.545 -4.284 7.839 1.00 0.00 H new ATOM 17 N THR A 2 -3.741 -1.766 5.312 1.00 0.00 N ATOM 18 CA THR A 2 -3.041 -1.523 4.073 1.00 0.00 C ATOM 19 C THR A 2 -2.008 -2.610 3.852 1.00 0.00 C ATOM 20 O THR A 2 -1.240 -2.925 4.754 1.00 0.00 O ATOM 21 CB THR A 2 -2.357 -0.149 4.098 1.00 0.00 C ATOM 22 OG1 THR A 2 -3.275 0.828 4.605 1.00 0.00 O ATOM 23 CG2 THR A 2 -1.905 0.255 2.708 1.00 0.00 C ATOM 0 H THR A 2 -3.137 -1.951 6.112 1.00 0.00 H new ATOM 0 HA THR A 2 -3.762 -1.534 3.255 1.00 0.00 H new ATOM 0 HB THR A 2 -1.480 -0.208 4.743 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.841 1.706 4.624 1.00 0.00 H new ATOM 0 HG21 THR A 2 -1.423 1.232 2.752 1.00 0.00 H new ATOM 0 HG22 THR A 2 -1.198 -0.482 2.327 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.769 0.306 2.045 1.00 0.00 H new ATOM 31 N CYS A 3 -2.010 -3.195 2.665 1.00 0.00 N ATOM 32 CA CYS A 3 -1.113 -4.301 2.360 1.00 0.00 C ATOM 33 C CYS A 3 -0.501 -4.127 0.979 1.00 0.00 C ATOM 34 O CYS A 3 -1.210 -4.118 -0.030 1.00 0.00 O ATOM 35 CB CYS A 3 -1.872 -5.627 2.433 1.00 0.00 C ATOM 36 SG CYS A 3 -2.822 -5.863 3.975 1.00 0.00 S ATOM 0 H CYS A 3 -2.622 -2.923 1.896 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.310 -4.309 3.097 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.555 -5.689 1.586 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -1.160 -6.446 2.329 1.00 0.00 H new ATOM 41 N CYS A 4 0.808 -3.974 0.929 1.00 0.00 N ATOM 42 CA CYS A 4 1.481 -3.765 -0.339 1.00 0.00 C ATOM 43 C CYS A 4 2.119 -5.056 -0.845 1.00 0.00 C ATOM 44 O CYS A 4 2.294 -6.016 -0.085 1.00 0.00 O ATOM 45 CB CYS A 4 2.542 -2.674 -0.196 1.00 0.00 C ATOM 46 SG CYS A 4 1.900 -1.062 0.377 1.00 0.00 S ATOM 0 H CYS A 4 1.422 -3.990 1.743 1.00 0.00 H new ATOM 0 HA CYS A 4 0.737 -3.448 -1.069 1.00 0.00 H new ATOM 0 HB2 CYS A 4 3.305 -3.016 0.503 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.033 -2.534 -1.159 1.00 0.00 H new ATOM 51 N PRO A 5 2.439 -5.113 -2.155 1.00 0.00 N ATOM 52 CA PRO A 5 3.230 -6.205 -2.734 1.00 0.00 C ATOM 53 C PRO A 5 4.658 -6.187 -2.191 1.00 0.00 C ATOM 54 O PRO A 5 4.879 -5.767 -1.060 1.00 0.00 O ATOM 55 CB PRO A 5 3.213 -5.904 -4.244 1.00 0.00 C ATOM 56 CG PRO A 5 2.090 -4.948 -4.439 1.00 0.00 C ATOM 57 CD PRO A 5 2.032 -4.138 -3.180 1.00 0.00 C ATOM 0 HA PRO A 5 2.831 -7.191 -2.495 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.159 -5.472 -4.570 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.061 -6.814 -4.825 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.262 -4.312 -5.307 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.151 -5.475 -4.611 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.706 -3.282 -3.217 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.031 -3.748 -2.994 1.00 0.00 H new ATOM 65 N SER A 6 5.608 -6.653 -2.992 1.00 0.00 N ATOM 66 CA SER A 6 7.023 -6.651 -2.624 1.00 0.00 C ATOM 67 C SER A 6 7.396 -5.370 -1.872 1.00 0.00 C ATOM 68 O SER A 6 6.980 -4.273 -2.254 1.00 0.00 O ATOM 69 CB SER A 6 7.876 -6.800 -3.885 1.00 0.00 C ATOM 70 OG SER A 6 9.208 -7.173 -3.569 1.00 0.00 O ATOM 0 H SER A 6 5.422 -7.044 -3.916 1.00 0.00 H new ATOM 0 HA SER A 6 7.213 -7.492 -1.957 1.00 0.00 H new ATOM 0 HB2 SER A 6 7.432 -7.550 -4.540 1.00 0.00 H new ATOM 0 HB3 SER A 6 7.881 -5.859 -4.436 1.00 0.00 H new ATOM 0 HG SER A 6 9.728 -7.262 -4.395 1.00 0.00 H new ATOM 76 N ILE A 7 8.182 -5.543 -0.807 1.00 0.00 N ATOM 77 CA ILE A 7 8.505 -4.479 0.151 1.00 0.00 C ATOM 78 C ILE A 7 8.860 -3.156 -0.539 1.00 0.00 C ATOM 79 O ILE A 7 8.512 -2.083 -0.045 1.00 0.00 O ATOM 80 CB ILE A 7 9.690 -4.900 1.049 1.00 0.00 C ATOM 81 CG1 ILE A 7 9.415 -6.250 1.712 1.00 0.00 C ATOM 82 CG2 ILE A 7 9.968 -3.844 2.111 1.00 0.00 C ATOM 83 CD1 ILE A 7 10.563 -6.742 2.566 1.00 0.00 C ATOM 0 H ILE A 7 8.618 -6.437 -0.581 1.00 0.00 H new ATOM 0 HA ILE A 7 7.609 -4.324 0.752 1.00 0.00 H new ATOM 0 HB ILE A 7 10.571 -4.995 0.415 1.00 0.00 H new ATOM 0 HG12 ILE A 7 8.521 -6.168 2.330 1.00 0.00 H new ATOM 0 HG13 ILE A 7 9.203 -6.990 0.940 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.806 -4.163 2.731 1.00 0.00 H new ATOM 0 HG22 ILE A 7 10.213 -2.898 1.628 1.00 0.00 H new ATOM 0 HG23 ILE A 7 9.084 -3.714 2.735 1.00 0.00 H new ATOM 0 HD11 ILE A 7 10.302 -7.704 3.007 1.00 0.00 H new ATOM 0 HD12 ILE A 7 11.454 -6.855 1.948 1.00 0.00 H new ATOM 0 HD13 ILE A 7 10.761 -6.021 3.359 1.00 0.00 H new ATOM 95 N VAL A 8 9.553 -3.242 -1.674 1.00 0.00 N ATOM 96 CA VAL A 8 9.938 -2.059 -2.451 1.00 0.00 C ATOM 97 C VAL A 8 8.748 -1.124 -2.696 1.00 0.00 C ATOM 98 O VAL A 8 8.846 0.091 -2.498 1.00 0.00 O ATOM 99 CB VAL A 8 10.543 -2.465 -3.813 1.00 0.00 C ATOM 100 CG1 VAL A 8 10.879 -1.241 -4.644 1.00 0.00 C ATOM 101 CG2 VAL A 8 11.779 -3.329 -3.618 1.00 0.00 C ATOM 0 H VAL A 8 9.862 -4.125 -2.080 1.00 0.00 H new ATOM 0 HA VAL A 8 10.685 -1.529 -1.860 1.00 0.00 H new ATOM 0 HB VAL A 8 9.795 -3.048 -4.351 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.303 -1.554 -5.598 1.00 0.00 H new ATOM 0 HG12 VAL A 8 9.973 -0.662 -4.823 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.603 -0.626 -4.109 1.00 0.00 H new ATOM 0 HG21 VAL A 8 12.188 -3.603 -4.590 1.00 0.00 H new ATOM 0 HG22 VAL A 8 12.527 -2.772 -3.053 1.00 0.00 H new ATOM 0 HG23 VAL A 8 11.509 -4.232 -3.070 1.00 0.00 H new ATOM 111 N ALA A 9 7.619 -1.702 -3.101 1.00 0.00 N ATOM 112 CA ALA A 9 6.422 -0.930 -3.408 1.00 0.00 C ATOM 113 C ALA A 9 5.862 -0.284 -2.147 1.00 0.00 C ATOM 114 O ALA A 9 5.338 0.828 -2.178 1.00 0.00 O ATOM 115 CB ALA A 9 5.371 -1.819 -4.065 1.00 0.00 C ATOM 0 H ALA A 9 7.510 -2.709 -3.224 1.00 0.00 H new ATOM 0 HA ALA A 9 6.692 -0.138 -4.107 1.00 0.00 H new ATOM 0 HB1 ALA A 9 4.483 -1.228 -4.288 1.00 0.00 H new ATOM 0 HB2 ALA A 9 5.772 -2.235 -4.989 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.106 -2.631 -3.387 1.00 0.00 H new ATOM 121 N ARG A 10 5.990 -0.989 -1.030 1.00 0.00 N ATOM 122 CA ARG A 10 5.537 -0.476 0.256 1.00 0.00 C ATOM 123 C ARG A 10 6.391 0.705 0.701 1.00 0.00 C ATOM 124 O ARG A 10 5.876 1.687 1.230 1.00 0.00 O ATOM 125 CB ARG A 10 5.587 -1.576 1.318 1.00 0.00 C ATOM 126 CG ARG A 10 5.162 -1.114 2.706 1.00 0.00 C ATOM 127 CD ARG A 10 5.207 -2.249 3.712 1.00 0.00 C ATOM 128 NE ARG A 10 4.705 -1.839 5.016 1.00 0.00 N ATOM 129 CZ ARG A 10 5.101 -2.360 6.170 1.00 0.00 C ATOM 130 NH1 ARG A 10 5.969 -3.370 6.193 1.00 0.00 N ATOM 131 NH2 ARG A 10 4.602 -1.884 7.299 1.00 0.00 N ATOM 0 H ARG A 10 6.405 -1.920 -0.989 1.00 0.00 H new ATOM 0 HA ARG A 10 4.507 -0.139 0.138 1.00 0.00 H new ATOM 0 HB2 ARG A 10 4.943 -2.398 1.006 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.602 -1.970 1.372 1.00 0.00 H new ATOM 0 HG2 ARG A 10 5.816 -0.307 3.037 1.00 0.00 H new ATOM 0 HG3 ARG A 10 4.152 -0.707 2.661 1.00 0.00 H new ATOM 0 HD2 ARG A 10 4.615 -3.086 3.342 1.00 0.00 H new ATOM 0 HD3 ARG A 10 6.233 -2.604 3.813 1.00 0.00 H new ATOM 0 HE ARG A 10 4.001 -1.101 5.044 1.00 0.00 H new ATOM 0 HH11 ARG A 10 6.334 -3.749 5.319 1.00 0.00 H new ATOM 0 HH12 ARG A 10 6.268 -3.765 7.085 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.921 -1.125 7.276 1.00 0.00 H new ATOM 0 HH22 ARG A 10 4.898 -2.276 8.193 1.00 0.00 H new ATOM 145 N SER A 11 7.698 0.599 0.493 1.00 0.00 N ATOM 146 CA SER A 11 8.614 1.664 0.875 1.00 0.00 C ATOM 147 C SER A 11 8.293 2.946 0.107 1.00 0.00 C ATOM 148 O SER A 11 8.245 4.033 0.686 1.00 0.00 O ATOM 149 CB SER A 11 10.056 1.230 0.622 1.00 0.00 C ATOM 150 OG SER A 11 10.341 0.014 1.301 1.00 0.00 O ATOM 0 H SER A 11 8.145 -0.211 0.063 1.00 0.00 H new ATOM 0 HA SER A 11 8.494 1.867 1.939 1.00 0.00 H new ATOM 0 HB2 SER A 11 10.220 1.102 -0.448 1.00 0.00 H new ATOM 0 HB3 SER A 11 10.740 2.009 0.958 1.00 0.00 H new ATOM 0 HG SER A 11 9.877 -0.726 0.856 1.00 0.00 H new ATOM 156 N ASN A 12 8.044 2.803 -1.188 1.00 0.00 N ATOM 157 CA ASN A 12 7.662 3.936 -2.028 1.00 0.00 C ATOM 158 C ASN A 12 6.320 4.508 -1.593 1.00 0.00 C ATOM 159 O ASN A 12 6.165 5.724 -1.474 1.00 0.00 O ATOM 160 CB ASN A 12 7.594 3.516 -3.496 1.00 0.00 C ATOM 161 CG ASN A 12 8.964 3.269 -4.091 1.00 0.00 C ATOM 162 OD1 ASN A 12 9.942 3.918 -3.717 1.00 0.00 O ATOM 163 ND2 ASN A 12 9.046 2.327 -5.014 1.00 0.00 N ATOM 0 H ASN A 12 8.099 1.913 -1.683 1.00 0.00 H new ATOM 0 HA ASN A 12 8.423 4.708 -1.914 1.00 0.00 H new ATOM 0 HB2 ASN A 12 6.994 2.610 -3.584 1.00 0.00 H new ATOM 0 HB3 ASN A 12 7.086 4.292 -4.070 1.00 0.00 H new ATOM 0 HD21 ASN A 12 9.945 2.113 -5.446 1.00 0.00 H new ATOM 0 HD22 ASN A 12 8.210 1.813 -5.294 1.00 0.00 H new ATOM 170 N PHE A 13 5.356 3.625 -1.354 1.00 0.00 N ATOM 171 CA PHE A 13 4.032 4.033 -0.890 1.00 0.00 C ATOM 172 C PHE A 13 4.136 4.804 0.422 1.00 0.00 C ATOM 173 O PHE A 13 3.520 5.859 0.588 1.00 0.00 O ATOM 174 CB PHE A 13 3.131 2.801 -0.708 1.00 0.00 C ATOM 175 CG PHE A 13 1.818 3.097 -0.038 1.00 0.00 C ATOM 176 CD1 PHE A 13 0.780 3.685 -0.738 1.00 0.00 C ATOM 177 CD2 PHE A 13 1.624 2.777 1.296 1.00 0.00 C ATOM 178 CE1 PHE A 13 -0.421 3.961 -0.117 1.00 0.00 C ATOM 179 CE2 PHE A 13 0.425 3.052 1.923 1.00 0.00 C ATOM 180 CZ PHE A 13 -0.603 3.638 1.211 1.00 0.00 C ATOM 0 H PHE A 13 5.466 2.618 -1.474 1.00 0.00 H new ATOM 0 HA PHE A 13 3.590 4.687 -1.642 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.937 2.358 -1.685 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.667 2.055 -0.121 1.00 0.00 H new ATOM 0 HD1 PHE A 13 0.911 3.931 -1.782 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.421 2.306 1.853 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.220 4.431 -0.672 1.00 0.00 H new ATOM 0 HE2 PHE A 13 0.292 2.810 2.967 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.547 3.843 1.693 1.00 0.00 H new ATOM 190 N ASN A 14 4.936 4.277 1.336 1.00 0.00 N ATOM 191 CA ASN A 14 5.088 4.854 2.666 1.00 0.00 C ATOM 192 C ASN A 14 5.681 6.256 2.594 1.00 0.00 C ATOM 193 O ASN A 14 5.186 7.181 3.232 1.00 0.00 O ATOM 194 CB ASN A 14 5.969 3.945 3.525 1.00 0.00 C ATOM 195 CG ASN A 14 5.442 3.787 4.937 1.00 0.00 C ATOM 196 OD1 ASN A 14 4.847 4.703 5.501 1.00 0.00 O ATOM 197 ND2 ASN A 14 5.645 2.609 5.503 1.00 0.00 N ATOM 0 H ASN A 14 5.497 3.440 1.179 1.00 0.00 H new ATOM 0 HA ASN A 14 4.101 4.934 3.122 1.00 0.00 H new ATOM 0 HB2 ASN A 14 6.039 2.964 3.055 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.979 4.353 3.562 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.302 2.431 6.447 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.145 1.879 4.996 1.00 0.00 H new ATOM 204 N VAL A 15 6.733 6.414 1.798 1.00 0.00 N ATOM 205 CA VAL A 15 7.372 7.715 1.630 1.00 0.00 C ATOM 206 C VAL A 15 6.444 8.688 0.900 1.00 0.00 C ATOM 207 O VAL A 15 6.401 9.878 1.213 1.00 0.00 O ATOM 208 CB VAL A 15 8.712 7.586 0.866 1.00 0.00 C ATOM 209 CG1 VAL A 15 9.345 8.952 0.623 1.00 0.00 C ATOM 210 CG2 VAL A 15 9.668 6.686 1.632 1.00 0.00 C ATOM 0 H VAL A 15 7.161 5.660 1.260 1.00 0.00 H new ATOM 0 HA VAL A 15 7.580 8.109 2.625 1.00 0.00 H new ATOM 0 HB VAL A 15 8.505 7.137 -0.106 1.00 0.00 H new ATOM 0 HG11 VAL A 15 10.284 8.827 0.085 1.00 0.00 H new ATOM 0 HG12 VAL A 15 8.667 9.567 0.032 1.00 0.00 H new ATOM 0 HG13 VAL A 15 9.537 9.439 1.579 1.00 0.00 H new ATOM 0 HG21 VAL A 15 10.607 6.603 1.085 1.00 0.00 H new ATOM 0 HG22 VAL A 15 9.859 7.112 2.617 1.00 0.00 H new ATOM 0 HG23 VAL A 15 9.225 5.696 1.744 1.00 0.00 H new ATOM 220 N CYS A 16 5.679 8.168 -0.052 1.00 0.00 N ATOM 221 CA CYS A 16 4.741 8.984 -0.819 1.00 0.00 C ATOM 222 C CYS A 16 3.636 9.530 0.080 1.00 0.00 C ATOM 223 O CYS A 16 3.250 10.690 -0.032 1.00 0.00 O ATOM 224 CB CYS A 16 4.127 8.158 -1.956 1.00 0.00 C ATOM 225 SG CYS A 16 2.946 9.070 -3.003 1.00 0.00 S ATOM 0 H CYS A 16 5.689 7.182 -0.313 1.00 0.00 H new ATOM 0 HA CYS A 16 5.290 9.825 -1.243 1.00 0.00 H new ATOM 0 HB2 CYS A 16 4.931 7.776 -2.585 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.620 7.294 -1.527 1.00 0.00 H new ATOM 230 N ARG A 17 3.152 8.700 0.997 1.00 0.00 N ATOM 231 CA ARG A 17 2.044 9.088 1.867 1.00 0.00 C ATOM 232 C ARG A 17 2.547 9.883 3.077 1.00 0.00 C ATOM 233 O ARG A 17 1.798 10.136 4.021 1.00 0.00 O ATOM 234 CB ARG A 17 1.288 7.842 2.341 1.00 0.00 C ATOM 235 CG ARG A 17 -0.125 8.126 2.837 1.00 0.00 C ATOM 236 CD ARG A 17 -0.404 7.398 4.140 1.00 0.00 C ATOM 237 NE ARG A 17 0.404 7.945 5.228 1.00 0.00 N ATOM 238 CZ ARG A 17 0.379 7.512 6.488 1.00 0.00 C ATOM 239 NH1 ARG A 17 -0.425 6.518 6.849 1.00 0.00 N ATOM 240 NH2 ARG A 17 1.164 8.078 7.392 1.00 0.00 N ATOM 0 H ARG A 17 3.507 7.757 1.158 1.00 0.00 H new ATOM 0 HA ARG A 17 1.369 9.725 1.295 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.237 7.126 1.520 1.00 0.00 H new ATOM 0 HB3 ARG A 17 1.855 7.368 3.142 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -0.254 9.199 2.981 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.848 7.817 2.082 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -1.462 7.483 4.389 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -0.189 6.336 4.021 1.00 0.00 H new ATOM 0 HE ARG A 17 1.034 8.716 5.006 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -1.033 6.077 6.158 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -0.435 6.196 7.817 1.00 0.00 H new ATOM 0 HH21 ARG A 17 1.784 8.842 7.123 1.00 0.00 H new ATOM 0 HH22 ARG A 17 1.149 7.750 8.358 1.00 0.00 H new ATOM 254 N LEU A 18 3.816 10.274 3.048 1.00 0.00 N ATOM 255 CA LEU A 18 4.422 10.990 4.167 1.00 0.00 C ATOM 256 C LEU A 18 4.060 12.488 4.140 1.00 0.00 C ATOM 257 O LEU A 18 3.529 13.004 5.122 1.00 0.00 O ATOM 258 CB LEU A 18 5.951 10.790 4.162 1.00 0.00 C ATOM 259 CG LEU A 18 6.700 11.133 5.462 1.00 0.00 C ATOM 260 CD1 LEU A 18 6.806 12.640 5.666 1.00 0.00 C ATOM 261 CD2 LEU A 18 6.024 10.480 6.660 1.00 0.00 C ATOM 0 H LEU A 18 4.446 10.108 2.263 1.00 0.00 H new ATOM 0 HA LEU A 18 4.020 10.577 5.092 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.157 9.748 3.916 1.00 0.00 H new ATOM 0 HB3 LEU A 18 6.370 11.396 3.359 1.00 0.00 H new ATOM 0 HG LEU A 18 7.712 10.737 5.373 1.00 0.00 H new ATOM 0 HD11 LEU A 18 7.341 12.845 6.593 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.347 13.083 4.830 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.806 13.071 5.721 1.00 0.00 H new ATOM 0 HD21 LEU A 18 6.569 10.735 7.569 1.00 0.00 H new ATOM 0 HD22 LEU A 18 4.998 10.839 6.739 1.00 0.00 H new ATOM 0 HD23 LEU A 18 6.020 9.398 6.531 1.00 0.00 H new ATOM 273 N PRO A 19 4.324 13.218 3.022 1.00 0.00 N ATOM 274 CA PRO A 19 4.112 14.671 2.958 1.00 0.00 C ATOM 275 C PRO A 19 2.643 15.065 2.774 1.00 0.00 C ATOM 276 O PRO A 19 2.341 16.087 2.161 1.00 0.00 O ATOM 277 CB PRO A 19 4.935 15.109 1.730 1.00 0.00 C ATOM 278 CG PRO A 19 5.637 13.886 1.238 1.00 0.00 C ATOM 279 CD PRO A 19 4.847 12.717 1.746 1.00 0.00 C ATOM 0 HA PRO A 19 4.412 15.149 3.891 1.00 0.00 H new ATOM 0 HB2 PRO A 19 4.289 15.524 0.957 1.00 0.00 H new ATOM 0 HB3 PRO A 19 5.650 15.886 1.998 1.00 0.00 H new ATOM 0 HG2 PRO A 19 5.688 13.878 0.149 1.00 0.00 H new ATOM 0 HG3 PRO A 19 6.663 13.852 1.605 1.00 0.00 H new ATOM 0 HD2 PRO A 19 4.047 12.439 1.060 1.00 0.00 H new ATOM 0 HD3 PRO A 19 5.471 11.834 1.882 1.00 0.00 H new ATOM 287 N GLY A 20 1.733 14.262 3.310 1.00 0.00 N ATOM 288 CA GLY A 20 0.318 14.574 3.211 1.00 0.00 C ATOM 289 C GLY A 20 -0.240 14.301 1.831 1.00 0.00 C ATOM 290 O GLY A 20 -1.189 14.955 1.393 1.00 0.00 O ATOM 0 H GLY A 20 1.948 13.400 3.812 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.233 13.986 3.945 1.00 0.00 H new ATOM 0 HA3 GLY A 20 0.162 15.623 3.461 1.00 0.00 H new ATOM 294 N THR A 21 0.352 13.340 1.140 1.00 0.00 N ATOM 295 CA THR A 21 -0.098 12.967 -0.188 1.00 0.00 C ATOM 296 C THR A 21 -1.133 11.847 -0.088 1.00 0.00 C ATOM 297 O THR A 21 -0.922 10.875 0.639 1.00 0.00 O ATOM 298 CB THR A 21 1.096 12.529 -1.055 1.00 0.00 C ATOM 299 OG1 THR A 21 2.096 13.556 -1.031 1.00 0.00 O ATOM 300 CG2 THR A 21 0.676 12.261 -2.497 1.00 0.00 C ATOM 0 H THR A 21 1.149 12.803 1.481 1.00 0.00 H new ATOM 0 HA THR A 21 -0.563 13.831 -0.663 1.00 0.00 H new ATOM 0 HB THR A 21 1.494 11.601 -0.644 1.00 0.00 H new ATOM 0 HG1 THR A 21 2.860 13.282 -1.580 1.00 0.00 H new ATOM 0 HG21 THR A 21 1.546 11.954 -3.078 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.072 11.468 -2.517 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.254 13.169 -2.928 1.00 0.00 H new ATOM 308 N PRO A 22 -2.277 11.995 -0.793 1.00 0.00 N ATOM 309 CA PRO A 22 -3.398 11.051 -0.714 1.00 0.00 C ATOM 310 C PRO A 22 -2.965 9.591 -0.768 1.00 0.00 C ATOM 311 O PRO A 22 -2.253 9.168 -1.686 1.00 0.00 O ATOM 312 CB PRO A 22 -4.242 11.410 -1.933 1.00 0.00 C ATOM 313 CG PRO A 22 -3.995 12.863 -2.135 1.00 0.00 C ATOM 314 CD PRO A 22 -2.564 13.101 -1.731 1.00 0.00 C ATOM 0 HA PRO A 22 -3.927 11.136 0.235 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -3.945 10.831 -2.807 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.299 11.206 -1.759 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -4.159 13.146 -3.175 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -4.676 13.462 -1.531 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -1.896 13.080 -2.592 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -2.439 14.073 -1.254 1.00 0.00 H new ATOM 322 N GLU A 23 -3.416 8.836 0.222 1.00 0.00 N ATOM 323 CA GLU A 23 -3.067 7.431 0.375 1.00 0.00 C ATOM 324 C GLU A 23 -3.380 6.652 -0.898 1.00 0.00 C ATOM 325 O GLU A 23 -2.551 5.893 -1.399 1.00 0.00 O ATOM 326 CB GLU A 23 -3.838 6.813 1.547 1.00 0.00 C ATOM 327 CG GLU A 23 -3.845 7.660 2.815 1.00 0.00 C ATOM 328 CD GLU A 23 -4.969 8.678 2.829 1.00 0.00 C ATOM 329 OE1 GLU A 23 -4.797 9.767 2.243 1.00 0.00 O ATOM 330 OE2 GLU A 23 -6.028 8.381 3.412 1.00 0.00 O ATOM 0 H GLU A 23 -4.041 9.184 0.949 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.997 7.373 0.573 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.868 6.638 1.236 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -3.405 5.840 1.778 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -3.940 7.008 3.683 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -2.890 8.177 2.908 1.00 0.00 H new ATOM 337 N ALA A 24 -4.581 6.870 -1.427 1.00 0.00 N ATOM 338 CA ALA A 24 -5.046 6.164 -2.617 1.00 0.00 C ATOM 339 C ALA A 24 -4.203 6.503 -3.843 1.00 0.00 C ATOM 340 O ALA A 24 -3.936 5.642 -4.677 1.00 0.00 O ATOM 341 CB ALA A 24 -6.509 6.491 -2.883 1.00 0.00 C ATOM 0 H ALA A 24 -5.254 7.535 -1.047 1.00 0.00 H new ATOM 0 HA ALA A 24 -4.942 5.096 -2.428 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -6.845 5.959 -3.773 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -7.112 6.185 -2.028 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -6.619 7.564 -3.039 1.00 0.00 H new ATOM 347 N LEU A 25 -3.772 7.755 -3.931 1.00 0.00 N ATOM 348 CA LEU A 25 -2.999 8.234 -5.056 1.00 0.00 C ATOM 349 C LEU A 25 -1.644 7.532 -5.110 1.00 0.00 C ATOM 350 O LEU A 25 -1.152 7.180 -6.184 1.00 0.00 O ATOM 351 CB LEU A 25 -2.825 9.746 -4.919 1.00 0.00 C ATOM 352 CG LEU A 25 -1.930 10.385 -5.963 1.00 0.00 C ATOM 353 CD1 LEU A 25 -2.578 10.334 -7.337 1.00 0.00 C ATOM 354 CD2 LEU A 25 -1.591 11.820 -5.586 1.00 0.00 C ATOM 0 H LEU A 25 -3.952 8.464 -3.220 1.00 0.00 H new ATOM 0 HA LEU A 25 -3.521 8.012 -5.987 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -3.807 10.216 -4.968 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.417 9.962 -3.931 1.00 0.00 H new ATOM 0 HG LEU A 25 -1.002 9.815 -6.001 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -1.917 10.798 -8.069 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -2.756 9.296 -7.617 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -3.526 10.871 -7.312 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.948 12.255 -6.351 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -2.509 12.403 -5.509 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.073 11.832 -4.627 1.00 0.00 H new ATOM 366 N CYS A 26 -1.059 7.318 -3.942 1.00 0.00 N ATOM 367 CA CYS A 26 0.220 6.630 -3.837 1.00 0.00 C ATOM 368 C CYS A 26 0.032 5.127 -4.002 1.00 0.00 C ATOM 369 O CYS A 26 0.918 4.430 -4.496 1.00 0.00 O ATOM 370 CB CYS A 26 0.864 6.925 -2.481 1.00 0.00 C ATOM 371 SG CYS A 26 1.137 8.696 -2.161 1.00 0.00 S ATOM 0 H CYS A 26 -1.452 7.613 -3.048 1.00 0.00 H new ATOM 0 HA CYS A 26 0.873 6.991 -4.631 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.231 6.517 -1.693 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.820 6.404 -2.423 1.00 0.00 H new ATOM 376 N ALA A 27 -1.134 4.641 -3.604 1.00 0.00 N ATOM 377 CA ALA A 27 -1.441 3.223 -3.676 1.00 0.00 C ATOM 378 C ALA A 27 -1.575 2.772 -5.127 1.00 0.00 C ATOM 379 O ALA A 27 -1.022 1.748 -5.518 1.00 0.00 O ATOM 380 CB ALA A 27 -2.714 2.916 -2.897 1.00 0.00 C ATOM 0 H ALA A 27 -1.888 5.214 -3.225 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.618 2.669 -3.225 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -2.931 1.850 -2.960 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.578 3.197 -1.853 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -3.545 3.481 -3.320 1.00 0.00 H new ATOM 386 N THR A 28 -2.295 3.560 -5.921 1.00 0.00 N ATOM 387 CA THR A 28 -2.486 3.259 -7.341 1.00 0.00 C ATOM 388 C THR A 28 -1.170 3.366 -8.118 1.00 0.00 C ATOM 389 O THR A 28 -0.989 2.710 -9.146 1.00 0.00 O ATOM 390 CB THR A 28 -3.535 4.206 -7.967 1.00 0.00 C ATOM 391 OG1 THR A 28 -4.718 4.197 -7.161 1.00 0.00 O ATOM 392 CG2 THR A 28 -3.893 3.784 -9.388 1.00 0.00 C ATOM 0 H THR A 28 -2.757 4.413 -5.607 1.00 0.00 H new ATOM 0 HA THR A 28 -2.845 2.232 -7.408 1.00 0.00 H new ATOM 0 HB THR A 28 -3.107 5.208 -8.008 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.560 4.712 -6.343 1.00 0.00 H new ATOM 0 HG21 THR A 28 -4.633 4.472 -9.796 1.00 0.00 H new ATOM 0 HG22 THR A 28 -2.998 3.803 -10.010 1.00 0.00 H new ATOM 0 HG23 THR A 28 -4.305 2.775 -9.375 1.00 0.00 H new ATOM 400 N TYR A 29 -0.244 4.176 -7.615 1.00 0.00 N ATOM 401 CA TYR A 29 1.039 4.371 -8.281 1.00 0.00 C ATOM 402 C TYR A 29 1.968 3.193 -8.004 1.00 0.00 C ATOM 403 O TYR A 29 2.759 2.798 -8.858 1.00 0.00 O ATOM 404 CB TYR A 29 1.685 5.690 -7.823 1.00 0.00 C ATOM 405 CG TYR A 29 2.987 6.021 -8.526 1.00 0.00 C ATOM 406 CD1 TYR A 29 3.014 6.252 -9.895 1.00 0.00 C ATOM 407 CD2 TYR A 29 4.185 6.101 -7.825 1.00 0.00 C ATOM 408 CE1 TYR A 29 4.195 6.553 -10.544 1.00 0.00 C ATOM 409 CE2 TYR A 29 5.371 6.404 -8.466 1.00 0.00 C ATOM 410 CZ TYR A 29 5.370 6.625 -9.826 1.00 0.00 C ATOM 411 OH TYR A 29 6.551 6.920 -10.471 1.00 0.00 O ATOM 0 H TYR A 29 -0.357 4.706 -6.751 1.00 0.00 H new ATOM 0 HA TYR A 29 0.868 4.427 -9.356 1.00 0.00 H new ATOM 0 HB2 TYR A 29 0.979 6.504 -7.988 1.00 0.00 H new ATOM 0 HB3 TYR A 29 1.867 5.639 -6.750 1.00 0.00 H new ATOM 0 HD1 TYR A 29 2.096 6.195 -10.461 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.189 5.923 -6.760 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.198 6.731 -11.609 1.00 0.00 H new ATOM 0 HE2 TYR A 29 6.292 6.467 -7.905 1.00 0.00 H new ATOM 0 HH TYR A 29 7.284 6.933 -9.821 1.00 0.00 H new ATOM 421 N THR A 30 1.848 2.623 -6.814 1.00 0.00 N ATOM 422 CA THR A 30 2.728 1.542 -6.397 1.00 0.00 C ATOM 423 C THR A 30 2.114 0.168 -6.664 1.00 0.00 C ATOM 424 O THR A 30 2.811 -0.782 -7.007 1.00 0.00 O ATOM 425 CB THR A 30 3.067 1.658 -4.901 1.00 0.00 C ATOM 426 OG1 THR A 30 1.870 1.903 -4.148 1.00 0.00 O ATOM 427 CG2 THR A 30 4.059 2.782 -4.650 1.00 0.00 C ATOM 0 H THR A 30 1.150 2.891 -6.120 1.00 0.00 H new ATOM 0 HA THR A 30 3.638 1.635 -6.989 1.00 0.00 H new ATOM 0 HB THR A 30 3.519 0.719 -4.583 1.00 0.00 H new ATOM 0 HG1 THR A 30 1.630 2.851 -4.214 1.00 0.00 H new ATOM 0 HG21 THR A 30 4.280 2.841 -3.584 1.00 0.00 H new ATOM 0 HG22 THR A 30 4.979 2.586 -5.201 1.00 0.00 H new ATOM 0 HG23 THR A 30 3.630 3.727 -4.984 1.00 0.00 H new ATOM 435 N GLY A 31 0.805 0.076 -6.502 1.00 0.00 N ATOM 436 CA GLY A 31 0.125 -1.196 -6.638 1.00 0.00 C ATOM 437 C GLY A 31 -0.248 -1.775 -5.286 1.00 0.00 C ATOM 438 O GLY A 31 -0.387 -2.985 -5.132 1.00 0.00 O ATOM 0 H GLY A 31 0.197 0.863 -6.277 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -0.774 -1.066 -7.240 1.00 0.00 H new ATOM 0 HA3 GLY A 31 0.767 -1.898 -7.171 1.00 0.00 H new ATOM 442 N CYS A 32 -0.411 -0.905 -4.302 1.00 0.00 N ATOM 443 CA CYS A 32 -0.720 -1.335 -2.944 1.00 0.00 C ATOM 444 C CYS A 32 -2.222 -1.260 -2.697 1.00 0.00 C ATOM 445 O CYS A 32 -2.904 -0.403 -3.258 1.00 0.00 O ATOM 446 CB CYS A 32 0.032 -0.459 -1.942 1.00 0.00 C ATOM 447 SG CYS A 32 -0.046 -1.039 -0.215 1.00 0.00 S ATOM 0 H CYS A 32 -0.335 0.106 -4.417 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.402 -2.370 -2.815 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.078 -0.400 -2.244 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.371 0.553 -1.990 1.00 0.00 H new ATOM 452 N ILE A 33 -2.738 -2.152 -1.856 1.00 0.00 N ATOM 453 CA ILE A 33 -4.175 -2.229 -1.632 1.00 0.00 C ATOM 454 C ILE A 33 -4.557 -1.756 -0.233 1.00 0.00 C ATOM 455 O ILE A 33 -3.807 -1.936 0.730 1.00 0.00 O ATOM 456 CB ILE A 33 -4.725 -3.657 -1.848 1.00 0.00 C ATOM 457 CG1 ILE A 33 -4.158 -4.642 -0.814 1.00 0.00 C ATOM 458 CG2 ILE A 33 -4.416 -4.130 -3.259 1.00 0.00 C ATOM 459 CD1 ILE A 33 -4.805 -6.008 -0.876 1.00 0.00 C ATOM 0 H ILE A 33 -2.187 -2.825 -1.324 1.00 0.00 H new ATOM 0 HA ILE A 33 -4.625 -1.565 -2.370 1.00 0.00 H new ATOM 0 HB ILE A 33 -5.806 -3.624 -1.713 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -3.085 -4.748 -0.973 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -4.293 -4.228 0.185 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -4.808 -5.137 -3.399 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -4.881 -3.456 -3.979 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -3.337 -4.136 -3.412 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -4.360 -6.656 -0.121 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -5.874 -5.913 -0.688 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -4.647 -6.441 -1.864 1.00 0.00 H new ATOM 471 N ILE A 34 -5.727 -1.149 -0.139 1.00 0.00 N ATOM 472 CA ILE A 34 -6.267 -0.709 1.133 1.00 0.00 C ATOM 473 C ILE A 34 -7.595 -1.406 1.392 1.00 0.00 C ATOM 474 O ILE A 34 -8.525 -1.307 0.594 1.00 0.00 O ATOM 475 CB ILE A 34 -6.479 0.817 1.167 1.00 0.00 C ATOM 476 CG1 ILE A 34 -5.165 1.536 0.835 1.00 0.00 C ATOM 477 CG2 ILE A 34 -7.000 1.238 2.534 1.00 0.00 C ATOM 478 CD1 ILE A 34 -5.297 3.038 0.680 1.00 0.00 C ATOM 0 H ILE A 34 -6.327 -0.948 -0.939 1.00 0.00 H new ATOM 0 HA ILE A 34 -5.545 -0.968 1.908 1.00 0.00 H new ATOM 0 HB ILE A 34 -7.220 1.095 0.417 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.441 1.326 1.622 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.761 1.121 -0.089 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -7.147 2.318 2.550 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -7.949 0.739 2.731 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -6.277 0.959 3.301 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.322 3.467 0.446 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -5.994 3.261 -0.128 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.669 3.468 1.610 1.00 0.00 H new ATOM 490 N ILE A 35 -7.669 -2.114 2.503 1.00 0.00 N ATOM 491 CA ILE A 35 -8.842 -2.908 2.832 1.00 0.00 C ATOM 492 C ILE A 35 -9.252 -2.686 4.284 1.00 0.00 C ATOM 493 O ILE A 35 -8.428 -2.315 5.116 1.00 0.00 O ATOM 494 CB ILE A 35 -8.583 -4.417 2.611 1.00 0.00 C ATOM 495 CG1 ILE A 35 -7.301 -4.843 3.339 1.00 0.00 C ATOM 496 CG2 ILE A 35 -8.514 -4.746 1.124 1.00 0.00 C ATOM 497 CD1 ILE A 35 -6.981 -6.320 3.230 1.00 0.00 C ATOM 0 H ILE A 35 -6.925 -2.157 3.199 1.00 0.00 H new ATOM 0 HA ILE A 35 -9.644 -2.585 2.169 1.00 0.00 H new ATOM 0 HB ILE A 35 -9.417 -4.981 3.030 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -6.463 -4.272 2.939 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.392 -4.580 4.393 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.331 -5.813 0.995 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -9.458 -4.480 0.648 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.704 -4.181 0.664 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -6.060 -6.534 3.772 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -7.798 -6.902 3.658 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -6.855 -6.589 2.181 1.00 0.00 H new ATOM 509 N PRO A 36 -10.537 -2.876 4.594 1.00 0.00 N ATOM 510 CA PRO A 36 -11.046 -2.848 5.954 1.00 0.00 C ATOM 511 C PRO A 36 -11.050 -4.239 6.580 1.00 0.00 C ATOM 512 O PRO A 36 -12.088 -4.894 6.656 1.00 0.00 O ATOM 513 CB PRO A 36 -12.480 -2.335 5.785 1.00 0.00 C ATOM 514 CG PRO A 36 -12.822 -2.508 4.330 1.00 0.00 C ATOM 515 CD PRO A 36 -11.619 -3.105 3.641 1.00 0.00 C ATOM 0 HA PRO A 36 -10.437 -2.230 6.613 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -13.170 -2.895 6.416 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -12.556 -1.289 6.080 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -13.689 -3.158 4.216 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -13.082 -1.549 3.882 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -11.758 -4.167 3.438 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.422 -2.621 2.685 1.00 0.00 H new ATOM 523 N GLY A 37 -9.880 -4.696 7.000 1.00 0.00 N ATOM 524 CA GLY A 37 -9.770 -6.015 7.588 1.00 0.00 C ATOM 525 C GLY A 37 -8.924 -6.015 8.847 1.00 0.00 C ATOM 526 O GLY A 37 -8.999 -5.082 9.645 1.00 0.00 O ATOM 0 H GLY A 37 -9.004 -4.177 6.944 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.766 -6.390 7.822 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -9.335 -6.700 6.860 1.00 0.00 H new ATOM 530 N ALA A 38 -8.128 -7.062 9.033 1.00 0.00 N ATOM 531 CA ALA A 38 -7.237 -7.154 10.187 1.00 0.00 C ATOM 532 C ALA A 38 -5.849 -7.626 9.775 1.00 0.00 C ATOM 533 O ALA A 38 -4.846 -7.231 10.369 1.00 0.00 O ATOM 534 CB ALA A 38 -7.820 -8.081 11.249 1.00 0.00 C ATOM 0 H ALA A 38 -8.080 -7.860 8.400 1.00 0.00 H new ATOM 0 HA ALA A 38 -7.143 -6.155 10.613 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -7.139 -8.134 12.099 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -8.784 -7.695 11.580 1.00 0.00 H new ATOM 0 HB3 ALA A 38 -7.954 -9.078 10.828 1.00 0.00 H new ATOM 540 N THR A 39 -5.789 -8.470 8.755 1.00 0.00 N ATOM 541 CA THR A 39 -4.526 -8.995 8.286 1.00 0.00 C ATOM 542 C THR A 39 -4.405 -8.837 6.768 1.00 0.00 C ATOM 543 O THR A 39 -5.263 -8.222 6.127 1.00 0.00 O ATOM 544 CB THR A 39 -4.369 -10.478 8.692 1.00 0.00 C ATOM 545 OG1 THR A 39 -3.019 -10.913 8.482 1.00 0.00 O ATOM 546 CG2 THR A 39 -5.328 -11.368 7.911 1.00 0.00 C ATOM 0 H THR A 39 -6.604 -8.803 8.240 1.00 0.00 H new ATOM 0 HA THR A 39 -3.724 -8.424 8.754 1.00 0.00 H new ATOM 0 HB THR A 39 -4.611 -10.561 9.752 1.00 0.00 H new ATOM 0 HG1 THR A 39 -2.934 -11.853 8.745 1.00 0.00 H new ATOM 0 HG21 THR A 39 -5.194 -12.405 8.218 1.00 0.00 H new ATOM 0 HG22 THR A 39 -6.354 -11.060 8.111 1.00 0.00 H new ATOM 0 HG23 THR A 39 -5.123 -11.276 6.844 1.00 0.00 H new ATOM 554 N CYS A 40 -3.347 -9.396 6.206 1.00 0.00 N ATOM 555 CA CYS A 40 -3.071 -9.271 4.784 1.00 0.00 C ATOM 556 C CYS A 40 -3.110 -10.640 4.110 1.00 0.00 C ATOM 557 O CYS A 40 -2.938 -11.665 4.775 1.00 0.00 O ATOM 558 CB CYS A 40 -1.702 -8.623 4.564 1.00 0.00 C ATOM 559 SG CYS A 40 -1.569 -6.912 5.183 1.00 0.00 S ATOM 0 H CYS A 40 -2.658 -9.947 6.719 1.00 0.00 H new ATOM 0 HA CYS A 40 -3.839 -8.638 4.340 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.942 -9.233 5.052 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.478 -8.629 3.497 1.00 0.00 H new ATOM 564 N PRO A 41 -3.338 -10.675 2.784 1.00 0.00 N ATOM 565 CA PRO A 41 -3.366 -11.923 2.013 1.00 0.00 C ATOM 566 C PRO A 41 -2.000 -12.602 1.964 1.00 0.00 C ATOM 567 O PRO A 41 -1.009 -12.067 2.454 1.00 0.00 O ATOM 568 CB PRO A 41 -3.773 -11.479 0.601 1.00 0.00 C ATOM 569 CG PRO A 41 -4.313 -10.099 0.756 1.00 0.00 C ATOM 570 CD PRO A 41 -3.594 -9.505 1.932 1.00 0.00 C ATOM 0 HA PRO A 41 -4.045 -12.650 2.459 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -2.919 -11.492 -0.076 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -4.523 -12.149 0.180 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.142 -9.509 -0.145 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -5.390 -10.118 0.925 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -2.669 -9.012 1.633 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -4.202 -8.758 2.443 1.00 0.00 H new ATOM 578 N GLY A 42 -1.955 -13.768 1.344 1.00 0.00 N ATOM 579 CA GLY A 42 -0.728 -14.528 1.284 1.00 0.00 C ATOM 580 C GLY A 42 0.135 -14.139 0.105 1.00 0.00 C ATOM 581 O GLY A 42 1.358 -14.256 0.164 1.00 0.00 O ATOM 0 H GLY A 42 -2.751 -14.204 0.879 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -0.166 -14.379 2.206 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -0.965 -15.590 1.223 1.00 0.00 H new ATOM 585 N ASP A 43 -0.501 -13.681 -0.971 1.00 0.00 N ATOM 586 CA ASP A 43 0.229 -13.251 -2.161 1.00 0.00 C ATOM 587 C ASP A 43 1.085 -12.034 -1.841 1.00 0.00 C ATOM 588 O ASP A 43 2.290 -12.019 -2.088 1.00 0.00 O ATOM 589 CB ASP A 43 -0.731 -12.935 -3.313 1.00 0.00 C ATOM 590 CG ASP A 43 0.004 -12.476 -4.560 1.00 0.00 C ATOM 591 OD1 ASP A 43 0.623 -13.325 -5.236 1.00 0.00 O ATOM 592 OD2 ASP A 43 -0.045 -11.272 -4.867 1.00 0.00 O ATOM 0 H ASP A 43 -1.515 -13.598 -1.043 1.00 0.00 H new ATOM 0 HA ASP A 43 0.877 -14.069 -2.475 1.00 0.00 H new ATOM 0 HB2 ASP A 43 -1.321 -13.821 -3.546 1.00 0.00 H new ATOM 0 HB3 ASP A 43 -1.430 -12.160 -2.999 1.00 0.00 H new ATOM 597 N TYR A 44 0.457 -11.022 -1.261 1.00 0.00 N ATOM 598 CA TYR A 44 1.171 -9.822 -0.853 1.00 0.00 C ATOM 599 C TYR A 44 0.859 -9.441 0.595 1.00 0.00 C ATOM 600 O TYR A 44 -0.182 -8.857 0.893 1.00 0.00 O ATOM 601 CB TYR A 44 0.884 -8.642 -1.802 1.00 0.00 C ATOM 602 CG TYR A 44 -0.515 -8.603 -2.395 1.00 0.00 C ATOM 603 CD1 TYR A 44 -1.652 -8.748 -1.605 1.00 0.00 C ATOM 604 CD2 TYR A 44 -0.691 -8.406 -3.759 1.00 0.00 C ATOM 605 CE1 TYR A 44 -2.916 -8.696 -2.157 1.00 0.00 C ATOM 606 CE2 TYR A 44 -1.952 -8.355 -4.318 1.00 0.00 C ATOM 607 CZ TYR A 44 -3.061 -8.502 -3.514 1.00 0.00 C ATOM 608 OH TYR A 44 -4.318 -8.448 -4.068 1.00 0.00 O ATOM 0 H TYR A 44 -0.543 -11.008 -1.063 1.00 0.00 H new ATOM 0 HA TYR A 44 2.235 -10.051 -0.914 1.00 0.00 H new ATOM 0 HB2 TYR A 44 1.056 -7.712 -1.259 1.00 0.00 H new ATOM 0 HB3 TYR A 44 1.605 -8.672 -2.619 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -1.543 -8.904 -0.542 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.175 -8.291 -4.394 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -3.787 -8.807 -1.529 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -2.069 -8.201 -5.381 1.00 0.00 H new ATOM 0 HH TYR A 44 -4.244 -8.305 -5.035 1.00 0.00 H new ATOM 618 N ALA A 45 1.762 -9.802 1.495 1.00 0.00 N ATOM 619 CA ALA A 45 1.659 -9.388 2.887 1.00 0.00 C ATOM 620 C ALA A 45 2.875 -8.551 3.267 1.00 0.00 C ATOM 621 O ALA A 45 3.877 -9.075 3.750 1.00 0.00 O ATOM 622 CB ALA A 45 1.531 -10.597 3.804 1.00 0.00 C ATOM 0 H ALA A 45 2.575 -10.381 1.286 1.00 0.00 H new ATOM 0 HA ALA A 45 0.761 -8.782 3.007 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.456 -10.263 4.839 1.00 0.00 H new ATOM 0 HB2 ALA A 45 0.637 -11.162 3.539 1.00 0.00 H new ATOM 0 HB3 ALA A 45 2.409 -11.233 3.692 1.00 0.00 H new ATOM 628 N ASN A 46 2.788 -7.257 3.004 1.00 0.00 N ATOM 629 CA ASN A 46 3.869 -6.326 3.292 1.00 0.00 C ATOM 630 C ASN A 46 3.281 -5.024 3.801 1.00 0.00 C ATOM 631 O ASN A 46 3.368 -4.775 5.017 1.00 0.00 O ATOM 632 CB ASN A 46 4.725 -6.064 2.046 1.00 0.00 C ATOM 633 CG ASN A 46 5.444 -7.313 1.563 1.00 0.00 C ATOM 634 OD1 ASN A 46 6.570 -7.597 1.972 1.00 0.00 O ATOM 635 ND2 ASN A 46 4.809 -8.050 0.665 1.00 0.00 N ATOM 636 OXT ASN A 46 2.704 -4.276 2.979 1.00 0.00 O ATOM 0 H ASN A 46 1.966 -6.822 2.585 1.00 0.00 H new ATOM 0 HA ASN A 46 4.515 -6.765 4.052 1.00 0.00 H new ATOM 0 HB2 ASN A 46 4.090 -5.682 1.247 1.00 0.00 H new ATOM 0 HB3 ASN A 46 5.459 -5.289 2.269 1.00 0.00 H new ATOM 0 HD21 ASN A 46 5.252 -8.887 0.287 1.00 0.00 H new ATOM 0 HD22 ASN A 46 3.876 -7.781 0.352 1.00 0.00 H new TER 643 ASN A 46