USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 357 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 7 ASN : amide:sc= -0.507 K(o=-0.51,f=-3.5!) USER MOD Single : A 9 TYR OH : rot -61:sc= -1.1! USER MOD Single : A 13 LYS NZ :NH3+ -162:sc= -0.223 (180deg=-0.939) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.133 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -3.08! C(o=-3.1!,f=-1.6!) USER MOD Single : A 22 THR OG1 : rot -160:sc= -1.19 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 CYS SG : rot 60:sc= 0.321 USER MOD Single : A 27 LYS NZ :NH3+ 152:sc= 1.22 (180deg=0.834) USER MOD Single : A 28 ASN : amide:sc= -0.0659 X(o=-0.066,f=-0.29) USER MOD Single : A 29 GLN : amide:sc= -18.5! C(o=-19!,f=-24!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -131:sc= 0 (180deg=-0.728) USER MOD Single : A 40 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.0518) USER MOD Single : A 42 ASN : amide:sc=-0.00817 X(o=-0.0082,f=0) USER MOD Single : A 43 SER OG : rot 67:sc= 0.561 USER MOD Single : A 44 TYR OH : rot 180:sc= -0.179 USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=-0.00024) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 6 -8.294 12.020 1.502 1.00 0.00 N ATOM 2 CA GLY A 6 -7.625 11.032 2.394 1.00 0.00 C ATOM 3 C GLY A 6 -8.361 9.688 2.360 1.00 0.00 C ATOM 4 O GLY A 6 -9.549 9.614 2.603 1.00 0.00 O ATOM 0 HA2 GLY A 6 -6.590 10.894 2.081 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -7.601 11.414 3.415 1.00 0.00 H new ATOM 8 N ASN A 7 -7.659 8.618 2.076 1.00 0.00 N ATOM 9 CA ASN A 7 -8.305 7.288 2.048 1.00 0.00 C ATOM 10 C ASN A 7 -7.363 6.261 2.658 1.00 0.00 C ATOM 11 O ASN A 7 -6.184 6.494 2.787 1.00 0.00 O ATOM 12 CB ASN A 7 -8.599 6.875 0.616 1.00 0.00 C ATOM 13 CG ASN A 7 -9.387 7.981 -0.089 1.00 0.00 C ATOM 14 OD1 ASN A 7 -8.818 8.954 -0.542 1.00 0.00 O ATOM 15 ND2 ASN A 7 -10.682 7.872 -0.199 1.00 0.00 N ATOM 0 H ASN A 7 -6.662 8.618 1.863 1.00 0.00 H new ATOM 0 HA ASN A 7 -9.236 7.339 2.612 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.667 6.684 0.084 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -9.169 5.946 0.605 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -11.218 8.604 -0.666 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -11.159 7.055 0.182 1.00 0.00 H new ATOM 22 N PHE A 8 -7.865 5.114 3.005 1.00 0.00 N ATOM 23 CA PHE A 8 -6.980 4.069 3.586 1.00 0.00 C ATOM 24 C PHE A 8 -6.667 3.053 2.497 1.00 0.00 C ATOM 25 O PHE A 8 -7.538 2.657 1.755 1.00 0.00 O ATOM 26 CB PHE A 8 -7.696 3.372 4.746 1.00 0.00 C ATOM 27 CG PHE A 8 -7.794 4.310 5.927 1.00 0.00 C ATOM 28 CD1 PHE A 8 -6.744 4.384 6.852 1.00 0.00 C ATOM 29 CD2 PHE A 8 -8.936 5.100 6.100 1.00 0.00 C ATOM 30 CE1 PHE A 8 -6.838 5.249 7.949 1.00 0.00 C ATOM 31 CE2 PHE A 8 -9.029 5.965 7.198 1.00 0.00 C ATOM 32 CZ PHE A 8 -7.980 6.040 8.121 1.00 0.00 C ATOM 0 H PHE A 8 -8.847 4.853 2.913 1.00 0.00 H new ATOM 0 HA PHE A 8 -6.061 4.520 3.960 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -8.693 3.060 4.435 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -7.154 2.470 5.031 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -5.863 3.774 6.719 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -9.745 5.043 5.387 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -6.029 5.306 8.663 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -9.911 6.574 7.332 1.00 0.00 H new ATOM 0 HZ PHE A 8 -8.051 6.708 8.966 1.00 0.00 H new ATOM 42 N TYR A 9 -5.443 2.623 2.374 1.00 0.00 N ATOM 43 CA TYR A 9 -5.153 1.629 1.299 1.00 0.00 C ATOM 44 C TYR A 9 -4.201 0.552 1.782 1.00 0.00 C ATOM 45 O TYR A 9 -3.053 0.814 2.063 1.00 0.00 O ATOM 46 CB TYR A 9 -4.537 2.312 0.083 1.00 0.00 C ATOM 47 CG TYR A 9 -5.351 1.928 -1.118 1.00 0.00 C ATOM 48 CD1 TYR A 9 -5.447 0.581 -1.480 1.00 0.00 C ATOM 49 CD2 TYR A 9 -6.031 2.905 -1.850 1.00 0.00 C ATOM 50 CE1 TYR A 9 -6.228 0.210 -2.581 1.00 0.00 C ATOM 51 CE2 TYR A 9 -6.816 2.536 -2.946 1.00 0.00 C ATOM 52 CZ TYR A 9 -6.915 1.188 -3.312 1.00 0.00 C ATOM 53 OH TYR A 9 -7.699 0.824 -4.386 1.00 0.00 O ATOM 0 H TYR A 9 -4.651 2.905 2.951 1.00 0.00 H new ATOM 0 HA TYR A 9 -6.103 1.171 1.025 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.534 3.394 0.213 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.499 2.004 -0.044 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.920 -0.171 -0.912 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -5.950 3.945 -1.569 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -6.301 -0.829 -2.867 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -7.346 3.290 -3.510 1.00 0.00 H new ATOM 0 HH TYR A 9 -7.142 0.390 -5.065 1.00 0.00 H new ATOM 63 N ALA A 10 -4.653 -0.671 1.821 1.00 0.00 N ATOM 64 CA ALA A 10 -3.744 -1.769 2.236 1.00 0.00 C ATOM 65 C ALA A 10 -2.884 -2.098 1.021 1.00 0.00 C ATOM 66 O ALA A 10 -3.342 -2.704 0.075 1.00 0.00 O ATOM 67 CB ALA A 10 -4.563 -2.994 2.645 1.00 0.00 C ATOM 0 H ALA A 10 -5.604 -0.953 1.585 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.130 -1.477 3.088 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.891 -3.796 2.948 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.216 -2.733 3.478 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.167 -3.326 1.801 1.00 0.00 H new ATOM 73 N VAL A 11 -1.662 -1.639 0.995 1.00 0.00 N ATOM 74 CA VAL A 11 -0.834 -1.871 -0.222 1.00 0.00 C ATOM 75 C VAL A 11 0.649 -2.044 0.082 1.00 0.00 C ATOM 76 O VAL A 11 1.153 -1.607 1.096 1.00 0.00 O ATOM 77 CB VAL A 11 -0.978 -0.645 -1.102 1.00 0.00 C ATOM 78 CG1 VAL A 11 -0.403 -0.940 -2.478 1.00 0.00 C ATOM 79 CG2 VAL A 11 -2.456 -0.287 -1.210 1.00 0.00 C ATOM 0 H VAL A 11 -1.208 -1.123 1.749 1.00 0.00 H new ATOM 0 HA VAL A 11 -1.183 -2.790 -0.693 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.435 0.195 -0.669 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -0.506 -0.059 -3.112 1.00 0.00 H new ATOM 0 HG12 VAL A 11 0.652 -1.198 -2.384 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -0.942 -1.775 -2.926 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.572 0.594 -1.841 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -3.002 -1.122 -1.649 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -2.853 -0.077 -0.217 1.00 0.00 H new ATOM 89 N ARG A 12 1.356 -2.646 -0.841 1.00 0.00 N ATOM 90 CA ARG A 12 2.821 -2.830 -0.673 1.00 0.00 C ATOM 91 C ARG A 12 3.393 -3.637 -1.846 1.00 0.00 C ATOM 92 O ARG A 12 4.575 -3.584 -2.120 1.00 0.00 O ATOM 93 CB ARG A 12 3.105 -3.572 0.627 1.00 0.00 C ATOM 94 CG ARG A 12 4.565 -3.353 1.036 1.00 0.00 C ATOM 95 CD ARG A 12 4.628 -2.923 2.502 1.00 0.00 C ATOM 96 NE ARG A 12 5.727 -3.658 3.190 1.00 0.00 N ATOM 97 CZ ARG A 12 6.944 -3.184 3.170 1.00 0.00 C ATOM 98 NH1 ARG A 12 7.361 -2.496 2.142 1.00 0.00 N ATOM 99 NH2 ARG A 12 7.745 -3.402 4.177 1.00 0.00 N ATOM 0 H ARG A 12 0.973 -3.019 -1.710 1.00 0.00 H new ATOM 0 HA ARG A 12 3.292 -1.848 -0.646 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.439 -3.216 1.413 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.908 -4.637 0.500 1.00 0.00 H new ATOM 0 HG2 ARG A 12 5.135 -4.270 0.891 1.00 0.00 H new ATOM 0 HG3 ARG A 12 5.020 -2.591 0.403 1.00 0.00 H new ATOM 0 HD2 ARG A 12 4.797 -1.848 2.570 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.677 -3.127 2.993 1.00 0.00 H new ATOM 0 HE ARG A 12 5.529 -4.532 3.677 1.00 0.00 H new ATOM 0 HH11 ARG A 12 6.736 -2.328 1.353 1.00 0.00 H new ATOM 0 HH12 ARG A 12 8.312 -2.126 2.127 1.00 0.00 H new ATOM 0 HH21 ARG A 12 7.421 -3.942 4.979 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.695 -3.032 4.162 1.00 0.00 H new ATOM 113 N LYS A 13 2.571 -4.395 -2.531 1.00 0.00 N ATOM 114 CA LYS A 13 3.073 -5.209 -3.675 1.00 0.00 C ATOM 115 C LYS A 13 3.832 -6.423 -3.137 1.00 0.00 C ATOM 116 O LYS A 13 4.858 -6.296 -2.498 1.00 0.00 O ATOM 117 CB LYS A 13 3.996 -4.363 -4.558 1.00 0.00 C ATOM 118 CG LYS A 13 3.357 -4.190 -5.937 1.00 0.00 C ATOM 119 CD LYS A 13 4.447 -4.187 -7.012 1.00 0.00 C ATOM 120 CE LYS A 13 3.890 -3.580 -8.302 1.00 0.00 C ATOM 121 NZ LYS A 13 2.438 -3.899 -8.417 1.00 0.00 N ATOM 0 H LYS A 13 1.572 -4.483 -2.344 1.00 0.00 H new ATOM 0 HA LYS A 13 2.229 -5.546 -4.276 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.166 -3.389 -4.098 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.969 -4.845 -4.653 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.649 -4.997 -6.125 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.794 -3.258 -5.973 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.308 -3.613 -6.670 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.794 -5.204 -7.196 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.037 -2.500 -8.301 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.429 -3.974 -9.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.130 -3.765 -9.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 2.276 -4.887 -8.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 1.894 -3.268 -7.795 1.00 0.00 H new ATOM 135 N GLY A 14 3.325 -7.600 -3.384 1.00 0.00 N ATOM 136 CA GLY A 14 4.002 -8.829 -2.884 1.00 0.00 C ATOM 137 C GLY A 14 3.143 -9.461 -1.786 1.00 0.00 C ATOM 138 O GLY A 14 2.016 -9.852 -2.015 1.00 0.00 O ATOM 0 H GLY A 14 2.468 -7.763 -3.912 1.00 0.00 H new ATOM 0 HA2 GLY A 14 4.149 -9.536 -3.700 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.990 -8.582 -2.494 1.00 0.00 H new ATOM 142 N ARG A 15 3.664 -9.560 -0.596 1.00 0.00 N ATOM 143 CA ARG A 15 2.871 -10.159 0.512 1.00 0.00 C ATOM 144 C ARG A 15 2.838 -9.178 1.686 1.00 0.00 C ATOM 145 O ARG A 15 1.786 -8.806 2.166 1.00 0.00 O ATOM 146 CB ARG A 15 3.517 -11.473 0.952 1.00 0.00 C ATOM 147 CG ARG A 15 2.809 -12.640 0.263 1.00 0.00 C ATOM 148 CD ARG A 15 3.787 -13.803 0.097 1.00 0.00 C ATOM 149 NE ARG A 15 3.895 -14.544 1.384 1.00 0.00 N ATOM 150 CZ ARG A 15 2.816 -14.985 1.973 1.00 0.00 C ATOM 151 NH1 ARG A 15 2.170 -14.220 2.810 1.00 0.00 N ATOM 152 NH2 ARG A 15 2.384 -16.191 1.722 1.00 0.00 N ATOM 0 H ARG A 15 4.603 -9.253 -0.343 1.00 0.00 H new ATOM 0 HA ARG A 15 1.854 -10.359 0.174 1.00 0.00 H new ATOM 0 HB2 ARG A 15 4.577 -11.474 0.697 1.00 0.00 H new ATOM 0 HB3 ARG A 15 3.450 -11.580 2.035 1.00 0.00 H new ATOM 0 HG2 ARG A 15 1.948 -12.956 0.852 1.00 0.00 H new ATOM 0 HG3 ARG A 15 2.431 -12.327 -0.710 1.00 0.00 H new ATOM 0 HD2 ARG A 15 3.444 -14.471 -0.693 1.00 0.00 H new ATOM 0 HD3 ARG A 15 4.766 -13.430 -0.204 1.00 0.00 H new ATOM 0 HE ARG A 15 4.810 -14.707 1.805 1.00 0.00 H new ATOM 0 HH11 ARG A 15 2.508 -13.277 3.004 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.327 -14.565 3.270 1.00 0.00 H new ATOM 0 HH21 ARG A 15 2.889 -16.788 1.067 1.00 0.00 H new ATOM 0 HH22 ARG A 15 1.541 -16.537 2.181 1.00 0.00 H new ATOM 166 N GLU A 16 3.981 -8.747 2.142 1.00 0.00 N ATOM 167 CA GLU A 16 4.011 -7.777 3.272 1.00 0.00 C ATOM 168 C GLU A 16 3.258 -6.515 2.854 1.00 0.00 C ATOM 169 O GLU A 16 3.841 -5.562 2.377 1.00 0.00 O ATOM 170 CB GLU A 16 5.463 -7.422 3.602 1.00 0.00 C ATOM 171 CG GLU A 16 6.066 -8.507 4.494 1.00 0.00 C ATOM 172 CD GLU A 16 5.665 -8.250 5.948 1.00 0.00 C ATOM 173 OE1 GLU A 16 4.556 -7.792 6.164 1.00 0.00 O ATOM 174 OE2 GLU A 16 6.476 -8.516 6.821 1.00 0.00 O ATOM 0 H GLU A 16 4.894 -9.024 1.782 1.00 0.00 H new ATOM 0 HA GLU A 16 3.541 -8.215 4.152 1.00 0.00 H new ATOM 0 HB2 GLU A 16 6.043 -7.328 2.684 1.00 0.00 H new ATOM 0 HB3 GLU A 16 5.506 -6.457 4.106 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.717 -9.490 4.177 1.00 0.00 H new ATOM 0 HG3 GLU A 16 7.152 -8.509 4.400 1.00 0.00 H new ATOM 181 N THR A 17 1.964 -6.507 3.014 1.00 0.00 N ATOM 182 CA THR A 17 1.174 -5.313 2.608 1.00 0.00 C ATOM 183 C THR A 17 1.283 -4.218 3.670 1.00 0.00 C ATOM 184 O THR A 17 1.625 -4.468 4.809 1.00 0.00 O ATOM 185 CB THR A 17 -0.293 -5.713 2.434 1.00 0.00 C ATOM 186 OG1 THR A 17 -0.495 -7.010 2.976 1.00 0.00 O ATOM 187 CG2 THR A 17 -0.645 -5.717 0.946 1.00 0.00 C ATOM 0 H THR A 17 1.420 -7.275 3.408 1.00 0.00 H new ATOM 0 HA THR A 17 1.567 -4.929 1.666 1.00 0.00 H new ATOM 0 HB THR A 17 -0.932 -5.000 2.955 1.00 0.00 H new ATOM 0 HG1 THR A 17 -1.434 -7.267 2.867 1.00 0.00 H new ATOM 0 HG21 THR A 17 -1.690 -6.002 0.820 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.488 -4.721 0.532 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.009 -6.431 0.424 1.00 0.00 H new ATOM 195 N GLY A 18 0.975 -3.005 3.301 1.00 0.00 N ATOM 196 CA GLY A 18 1.037 -1.878 4.273 1.00 0.00 C ATOM 197 C GLY A 18 -0.302 -1.156 4.218 1.00 0.00 C ATOM 198 O GLY A 18 -1.251 -1.673 3.674 1.00 0.00 O ATOM 0 H GLY A 18 0.681 -2.745 2.360 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.232 -2.249 5.279 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.851 -1.198 4.021 1.00 0.00 H new ATOM 202 N ILE A 19 -0.406 0.027 4.753 1.00 0.00 N ATOM 203 CA ILE A 19 -1.709 0.728 4.686 1.00 0.00 C ATOM 204 C ILE A 19 -1.527 2.243 4.620 1.00 0.00 C ATOM 205 O ILE A 19 -0.968 2.853 5.510 1.00 0.00 O ATOM 206 CB ILE A 19 -2.556 0.380 5.904 1.00 0.00 C ATOM 207 CG1 ILE A 19 -2.745 -1.136 5.958 1.00 0.00 C ATOM 208 CG2 ILE A 19 -3.915 1.070 5.771 1.00 0.00 C ATOM 209 CD1 ILE A 19 -3.900 -1.488 6.893 1.00 0.00 C ATOM 0 H ILE A 19 0.345 0.530 5.226 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.212 0.399 3.777 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.066 0.716 6.818 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.946 -1.521 4.958 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -1.828 -1.612 6.305 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -4.532 0.829 6.637 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.771 2.149 5.717 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.412 0.724 4.864 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -4.026 -2.570 6.924 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -3.682 -1.119 7.895 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -4.817 -1.026 6.528 1.00 0.00 H new ATOM 221 N TYR A 20 -2.034 2.862 3.585 1.00 0.00 N ATOM 222 CA TYR A 20 -1.929 4.343 3.481 1.00 0.00 C ATOM 223 C TYR A 20 -3.164 4.957 4.109 1.00 0.00 C ATOM 224 O TYR A 20 -4.079 4.267 4.516 1.00 0.00 O ATOM 225 CB TYR A 20 -1.909 4.795 2.031 1.00 0.00 C ATOM 226 CG TYR A 20 -0.920 3.974 1.235 1.00 0.00 C ATOM 227 CD1 TYR A 20 0.411 3.878 1.663 1.00 0.00 C ATOM 228 CD2 TYR A 20 -1.326 3.318 0.067 1.00 0.00 C ATOM 229 CE1 TYR A 20 1.332 3.126 0.925 1.00 0.00 C ATOM 230 CE2 TYR A 20 -0.404 2.568 -0.673 1.00 0.00 C ATOM 231 CZ TYR A 20 0.925 2.472 -0.243 1.00 0.00 C ATOM 232 OH TYR A 20 1.834 1.734 -0.972 1.00 0.00 O ATOM 0 H TYR A 20 -2.515 2.405 2.810 1.00 0.00 H new ATOM 0 HA TYR A 20 -1.009 4.651 3.977 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.905 4.695 1.599 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.642 5.850 1.976 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.726 4.385 2.563 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.352 3.390 -0.264 1.00 0.00 H new ATOM 0 HE1 TYR A 20 2.357 3.050 1.257 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.718 2.064 -1.575 1.00 0.00 H new ATOM 0 HH TYR A 20 1.388 1.345 -1.753 1.00 0.00 H new ATOM 242 N ASN A 21 -3.194 6.252 4.177 1.00 0.00 N ATOM 243 CA ASN A 21 -4.343 6.948 4.769 1.00 0.00 C ATOM 244 C ASN A 21 -4.367 8.358 4.184 1.00 0.00 C ATOM 245 O ASN A 21 -4.253 9.344 4.885 1.00 0.00 O ATOM 246 CB ASN A 21 -4.085 6.985 6.251 1.00 0.00 C ATOM 247 CG ASN A 21 -5.008 7.998 6.930 1.00 0.00 C ATOM 248 OD1 ASN A 21 -4.559 8.832 7.691 1.00 0.00 O ATOM 249 ND2 ASN A 21 -6.289 7.961 6.684 1.00 0.00 N ATOM 0 H ASN A 21 -2.451 6.864 3.838 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.299 6.465 4.567 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.244 5.995 6.679 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.044 7.250 6.438 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.914 8.632 7.131 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.666 7.261 6.045 1.00 0.00 H new ATOM 256 N THR A 22 -4.475 8.448 2.888 1.00 0.00 N ATOM 257 CA THR A 22 -4.461 9.768 2.228 1.00 0.00 C ATOM 258 C THR A 22 -5.064 9.644 0.833 1.00 0.00 C ATOM 259 O THR A 22 -5.163 8.562 0.300 1.00 0.00 O ATOM 260 CB THR A 22 -3.010 10.231 2.106 1.00 0.00 C ATOM 261 OG1 THR A 22 -2.246 9.668 3.162 1.00 0.00 O ATOM 262 CG2 THR A 22 -2.942 11.749 2.182 1.00 0.00 C ATOM 0 H THR A 22 -4.573 7.652 2.258 1.00 0.00 H new ATOM 0 HA THR A 22 -5.041 10.484 2.811 1.00 0.00 H new ATOM 0 HB THR A 22 -2.607 9.904 1.147 1.00 0.00 H new ATOM 0 HG1 THR A 22 -1.425 10.188 3.285 1.00 0.00 H new ATOM 0 HG21 THR A 22 -1.905 12.072 2.094 1.00 0.00 H new ATOM 0 HG22 THR A 22 -3.526 12.181 1.369 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.347 12.084 3.137 1.00 0.00 H new ATOM 270 N TRP A 23 -5.455 10.729 0.228 1.00 0.00 N ATOM 271 CA TRP A 23 -5.993 10.629 -1.151 1.00 0.00 C ATOM 272 C TRP A 23 -4.779 10.502 -2.066 1.00 0.00 C ATOM 273 O TRP A 23 -4.739 9.694 -2.974 1.00 0.00 O ATOM 274 CB TRP A 23 -6.811 11.880 -1.500 1.00 0.00 C ATOM 275 CG TRP A 23 -6.763 12.137 -2.974 1.00 0.00 C ATOM 276 CD1 TRP A 23 -7.700 11.743 -3.867 1.00 0.00 C ATOM 277 CD2 TRP A 23 -5.738 12.830 -3.733 1.00 0.00 C ATOM 278 NE1 TRP A 23 -7.310 12.154 -5.130 1.00 0.00 N ATOM 279 CE2 TRP A 23 -6.106 12.829 -5.099 1.00 0.00 C ATOM 280 CE3 TRP A 23 -4.534 13.453 -3.370 1.00 0.00 C ATOM 281 CZ2 TRP A 23 -5.307 13.429 -6.072 1.00 0.00 C ATOM 282 CZ3 TRP A 23 -3.724 14.059 -4.346 1.00 0.00 C ATOM 283 CH2 TRP A 23 -4.110 14.046 -5.694 1.00 0.00 C ATOM 0 H TRP A 23 -5.426 11.669 0.624 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.661 9.775 -1.260 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.845 11.748 -1.180 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -6.418 12.742 -0.961 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -8.603 11.198 -3.633 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -7.847 11.979 -5.980 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -4.228 13.467 -2.334 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -5.610 13.417 -7.109 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -2.800 14.537 -4.056 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -3.483 14.512 -6.440 1.00 0.00 H new ATOM 294 N ASN A 24 -3.777 11.301 -1.805 1.00 0.00 N ATOM 295 CA ASN A 24 -2.542 11.251 -2.615 1.00 0.00 C ATOM 296 C ASN A 24 -1.903 9.878 -2.440 1.00 0.00 C ATOM 297 O ASN A 24 -1.699 9.151 -3.387 1.00 0.00 O ATOM 298 CB ASN A 24 -1.571 12.334 -2.138 1.00 0.00 C ATOM 299 CG ASN A 24 -0.223 12.162 -2.843 1.00 0.00 C ATOM 300 OD1 ASN A 24 -0.129 12.316 -4.044 1.00 0.00 O ATOM 301 ND2 ASN A 24 0.832 11.849 -2.140 1.00 0.00 N ATOM 0 H ASN A 24 -3.770 11.991 -1.054 1.00 0.00 H new ATOM 0 HA ASN A 24 -2.777 11.423 -3.665 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -1.980 13.322 -2.350 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -1.439 12.268 -1.058 1.00 0.00 H new ATOM 0 HD21 ASN A 24 1.735 11.734 -2.600 1.00 0.00 H new ATOM 0 HD22 ASN A 24 0.753 11.720 -1.131 1.00 0.00 H new ATOM 308 N GLU A 25 -1.601 9.512 -1.226 1.00 0.00 N ATOM 309 CA GLU A 25 -0.993 8.182 -0.983 1.00 0.00 C ATOM 310 C GLU A 25 -1.773 7.131 -1.771 1.00 0.00 C ATOM 311 O GLU A 25 -1.212 6.192 -2.299 1.00 0.00 O ATOM 312 CB GLU A 25 -1.075 7.855 0.508 1.00 0.00 C ATOM 313 CG GLU A 25 -0.140 8.774 1.295 1.00 0.00 C ATOM 314 CD GLU A 25 1.269 8.696 0.706 1.00 0.00 C ATOM 315 OE1 GLU A 25 1.685 7.601 0.363 1.00 0.00 O ATOM 316 OE2 GLU A 25 1.909 9.730 0.611 1.00 0.00 O ATOM 0 H GLU A 25 -1.751 10.080 -0.392 1.00 0.00 H new ATOM 0 HA GLU A 25 0.050 8.187 -1.300 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -2.099 7.977 0.860 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.802 6.813 0.676 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -0.505 9.800 1.257 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -0.123 8.480 2.345 1.00 0.00 H new ATOM 323 N CYS A 26 -3.069 7.279 -1.850 1.00 0.00 N ATOM 324 CA CYS A 26 -3.884 6.282 -2.599 1.00 0.00 C ATOM 325 C CYS A 26 -3.555 6.350 -4.084 1.00 0.00 C ATOM 326 O CYS A 26 -3.289 5.358 -4.733 1.00 0.00 O ATOM 327 CB CYS A 26 -5.368 6.573 -2.370 1.00 0.00 C ATOM 328 SG CYS A 26 -6.370 5.599 -3.522 1.00 0.00 S ATOM 0 H CYS A 26 -3.596 8.045 -1.429 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.654 5.279 -2.241 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -5.641 6.332 -1.343 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -5.565 7.636 -2.511 1.00 0.00 H new ATOM 0 HG CYS A 26 -6.149 4.333 -3.326 1.00 0.00 H new ATOM 334 N LYS A 27 -3.573 7.509 -4.627 1.00 0.00 N ATOM 335 CA LYS A 27 -3.267 7.663 -6.055 1.00 0.00 C ATOM 336 C LYS A 27 -1.758 7.526 -6.272 1.00 0.00 C ATOM 337 O LYS A 27 -1.305 7.035 -7.285 1.00 0.00 O ATOM 338 CB LYS A 27 -3.742 9.042 -6.449 1.00 0.00 C ATOM 339 CG LYS A 27 -5.051 8.933 -7.234 1.00 0.00 C ATOM 340 CD LYS A 27 -4.749 8.722 -8.718 1.00 0.00 C ATOM 341 CE LYS A 27 -5.542 7.518 -9.236 1.00 0.00 C ATOM 342 NZ LYS A 27 -5.609 7.567 -10.724 1.00 0.00 N ATOM 0 H LYS A 27 -3.791 8.376 -4.136 1.00 0.00 H new ATOM 0 HA LYS A 27 -3.758 6.901 -6.660 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -3.890 9.654 -5.559 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -2.984 9.539 -7.055 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -5.646 8.103 -6.853 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.643 9.838 -7.099 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.013 9.615 -9.284 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -3.681 8.557 -8.863 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -5.068 6.591 -8.913 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.548 7.524 -8.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -5.698 6.601 -11.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.434 8.129 -11.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -4.742 8.005 -11.096 1.00 0.00 H new ATOM 356 N ASN A 28 -0.976 7.942 -5.316 1.00 0.00 N ATOM 357 CA ASN A 28 0.499 7.829 -5.455 1.00 0.00 C ATOM 358 C ASN A 28 0.867 6.355 -5.556 1.00 0.00 C ATOM 359 O ASN A 28 1.658 5.952 -6.386 1.00 0.00 O ATOM 360 CB ASN A 28 1.172 8.436 -4.225 1.00 0.00 C ATOM 361 CG ASN A 28 2.534 9.012 -4.617 1.00 0.00 C ATOM 362 OD1 ASN A 28 2.630 9.805 -5.532 1.00 0.00 O ATOM 363 ND2 ASN A 28 3.598 8.644 -3.958 1.00 0.00 N ATOM 0 H ASN A 28 -1.298 8.357 -4.442 1.00 0.00 H new ATOM 0 HA ASN A 28 0.832 8.359 -6.347 1.00 0.00 H new ATOM 0 HB2 ASN A 28 0.542 9.219 -3.803 1.00 0.00 H new ATOM 0 HB3 ASN A 28 1.296 7.676 -3.453 1.00 0.00 H new ATOM 0 HD21 ASN A 28 4.511 9.022 -4.211 1.00 0.00 H new ATOM 0 HD22 ASN A 28 3.517 7.978 -3.190 1.00 0.00 H new ATOM 370 N GLN A 29 0.292 5.547 -4.714 1.00 0.00 N ATOM 371 CA GLN A 29 0.599 4.098 -4.755 1.00 0.00 C ATOM 372 C GLN A 29 -0.087 3.473 -5.971 1.00 0.00 C ATOM 373 O GLN A 29 0.408 2.522 -6.544 1.00 0.00 O ATOM 374 CB GLN A 29 0.117 3.436 -3.460 1.00 0.00 C ATOM 375 CG GLN A 29 -1.373 3.691 -3.270 1.00 0.00 C ATOM 376 CD GLN A 29 -2.144 2.377 -3.401 1.00 0.00 C ATOM 377 OE1 GLN A 29 -1.651 1.429 -3.976 1.00 0.00 O ATOM 378 NE2 GLN A 29 -3.344 2.283 -2.897 1.00 0.00 N ATOM 0 H GLN A 29 -0.378 5.830 -3.999 1.00 0.00 H new ATOM 0 HA GLN A 29 1.675 3.946 -4.841 1.00 0.00 H new ATOM 0 HB2 GLN A 29 0.309 2.364 -3.496 1.00 0.00 H new ATOM 0 HB3 GLN A 29 0.674 3.831 -2.610 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -1.554 4.133 -2.290 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -1.727 4.406 -4.013 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -3.758 3.080 -2.414 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.868 1.412 -2.986 1.00 0.00 H new ATOM 387 N VAL A 30 -1.217 3.995 -6.386 1.00 0.00 N ATOM 388 CA VAL A 30 -1.893 3.402 -7.576 1.00 0.00 C ATOM 389 C VAL A 30 -2.545 4.494 -8.434 1.00 0.00 C ATOM 390 O VAL A 30 -3.730 4.745 -8.341 1.00 0.00 O ATOM 391 CB VAL A 30 -2.958 2.414 -7.107 1.00 0.00 C ATOM 392 CG1 VAL A 30 -2.278 1.189 -6.491 1.00 0.00 C ATOM 393 CG2 VAL A 30 -3.828 3.086 -6.051 1.00 0.00 C ATOM 0 H VAL A 30 -1.691 4.791 -5.959 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.148 2.888 -8.183 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.571 2.105 -7.953 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -3.037 0.482 -6.155 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.642 0.712 -7.237 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.670 1.499 -5.641 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.592 2.387 -5.710 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -3.208 3.386 -5.206 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.307 3.966 -6.480 1.00 0.00 H new ATOM 403 N ASP A 31 -1.783 5.128 -9.289 1.00 0.00 N ATOM 404 CA ASP A 31 -2.362 6.181 -10.172 1.00 0.00 C ATOM 405 C ASP A 31 -2.217 5.731 -11.630 1.00 0.00 C ATOM 406 O ASP A 31 -1.562 6.368 -12.431 1.00 0.00 O ATOM 407 CB ASP A 31 -1.617 7.505 -9.958 1.00 0.00 C ATOM 408 CG ASP A 31 -1.952 8.482 -11.087 1.00 0.00 C ATOM 409 OD1 ASP A 31 -3.116 8.573 -11.440 1.00 0.00 O ATOM 410 OD2 ASP A 31 -1.039 9.122 -11.581 1.00 0.00 O ATOM 0 H ASP A 31 -0.784 4.961 -9.412 1.00 0.00 H new ATOM 0 HA ASP A 31 -3.415 6.330 -9.933 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -1.896 7.937 -8.997 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -0.542 7.326 -9.927 1.00 0.00 H new ATOM 415 N GLY A 32 -2.817 4.626 -11.977 1.00 0.00 N ATOM 416 CA GLY A 32 -2.711 4.127 -13.378 1.00 0.00 C ATOM 417 C GLY A 32 -2.268 2.662 -13.370 1.00 0.00 C ATOM 418 O GLY A 32 -1.481 2.237 -14.193 1.00 0.00 O ATOM 0 H GLY A 32 -3.376 4.046 -11.351 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.672 4.224 -13.883 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.995 4.731 -13.936 1.00 0.00 H new ATOM 422 N TYR A 33 -2.767 1.885 -12.447 1.00 0.00 N ATOM 423 CA TYR A 33 -2.379 0.457 -12.385 1.00 0.00 C ATOM 424 C TYR A 33 -3.622 -0.421 -12.557 1.00 0.00 C ATOM 425 O TYR A 33 -4.455 -0.513 -11.677 1.00 0.00 O ATOM 426 CB TYR A 33 -1.723 0.157 -11.038 1.00 0.00 C ATOM 427 CG TYR A 33 -0.488 1.009 -10.878 1.00 0.00 C ATOM 428 CD1 TYR A 33 -0.608 2.400 -10.791 1.00 0.00 C ATOM 429 CD2 TYR A 33 0.777 0.411 -10.815 1.00 0.00 C ATOM 430 CE1 TYR A 33 0.534 3.194 -10.640 1.00 0.00 C ATOM 431 CE2 TYR A 33 1.920 1.205 -10.664 1.00 0.00 C ATOM 432 CZ TYR A 33 1.799 2.598 -10.576 1.00 0.00 C ATOM 433 OH TYR A 33 2.925 3.380 -10.424 1.00 0.00 O ATOM 0 H TYR A 33 -3.430 2.185 -11.732 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.670 0.243 -13.185 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -2.424 0.358 -10.228 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -1.460 -0.899 -10.977 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.583 2.861 -10.840 1.00 0.00 H new ATOM 0 HD2 TYR A 33 0.871 -0.663 -10.883 1.00 0.00 H new ATOM 0 HE1 TYR A 33 0.439 4.268 -10.573 1.00 0.00 H new ATOM 0 HE2 TYR A 33 2.895 0.744 -10.615 1.00 0.00 H new ATOM 0 HH TYR A 33 3.720 2.807 -10.397 1.00 0.00 H new ATOM 443 N GLY A 34 -3.753 -1.063 -13.684 1.00 0.00 N ATOM 444 CA GLY A 34 -4.942 -1.931 -13.916 1.00 0.00 C ATOM 445 C GLY A 34 -4.800 -3.238 -13.135 1.00 0.00 C ATOM 446 O GLY A 34 -5.760 -3.955 -12.931 1.00 0.00 O ATOM 0 H GLY A 34 -3.087 -1.024 -14.456 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -5.848 -1.410 -13.606 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -5.044 -2.144 -14.980 1.00 0.00 H new ATOM 450 N GLY A 35 -3.612 -3.564 -12.706 1.00 0.00 N ATOM 451 CA GLY A 35 -3.422 -4.837 -11.952 1.00 0.00 C ATOM 452 C GLY A 35 -2.458 -4.626 -10.779 1.00 0.00 C ATOM 453 O GLY A 35 -1.725 -5.520 -10.405 1.00 0.00 O ATOM 0 H GLY A 35 -2.768 -3.008 -12.843 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -4.383 -5.194 -11.581 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -3.031 -5.606 -12.618 1.00 0.00 H new ATOM 457 N ALA A 36 -2.453 -3.463 -10.189 1.00 0.00 N ATOM 458 CA ALA A 36 -1.536 -3.223 -9.037 1.00 0.00 C ATOM 459 C ALA A 36 -2.085 -3.926 -7.803 1.00 0.00 C ATOM 460 O ALA A 36 -3.267 -4.195 -7.710 1.00 0.00 O ATOM 461 CB ALA A 36 -1.464 -1.730 -8.733 1.00 0.00 C ATOM 0 H ALA A 36 -3.040 -2.672 -10.452 1.00 0.00 H new ATOM 0 HA ALA A 36 -0.546 -3.603 -9.290 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -0.793 -1.562 -7.891 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -1.089 -1.198 -9.608 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -2.459 -1.361 -8.483 1.00 0.00 H new ATOM 467 N ILE A 37 -1.257 -4.192 -6.832 1.00 0.00 N ATOM 468 CA ILE A 37 -1.782 -4.833 -5.605 1.00 0.00 C ATOM 469 C ILE A 37 -2.184 -3.729 -4.642 1.00 0.00 C ATOM 470 O ILE A 37 -1.409 -2.840 -4.359 1.00 0.00 O ATOM 471 CB ILE A 37 -0.727 -5.737 -4.945 1.00 0.00 C ATOM 472 CG1 ILE A 37 -1.437 -6.965 -4.378 1.00 0.00 C ATOM 473 CG2 ILE A 37 -0.027 -5.004 -3.797 1.00 0.00 C ATOM 474 CD1 ILE A 37 -2.591 -6.499 -3.483 1.00 0.00 C ATOM 0 H ILE A 37 -0.256 -3.996 -6.837 1.00 0.00 H new ATOM 0 HA ILE A 37 -2.635 -5.461 -5.862 1.00 0.00 H new ATOM 0 HB ILE A 37 0.018 -6.019 -5.688 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -1.815 -7.589 -5.187 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -0.738 -7.574 -3.806 1.00 0.00 H new ATOM 0 HG21 ILE A 37 0.715 -5.662 -3.344 1.00 0.00 H new ATOM 0 HG22 ILE A 37 0.466 -4.111 -4.182 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -0.763 -4.717 -3.046 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -3.106 -7.367 -3.072 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -2.197 -5.891 -2.668 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -3.292 -5.907 -4.072 1.00 0.00 H new ATOM 486 N TYR A 38 -3.364 -3.787 -4.131 1.00 0.00 N ATOM 487 CA TYR A 38 -3.797 -2.742 -3.176 1.00 0.00 C ATOM 488 C TYR A 38 -5.250 -2.961 -2.748 1.00 0.00 C ATOM 489 O TYR A 38 -6.168 -2.874 -3.537 1.00 0.00 O ATOM 490 CB TYR A 38 -3.644 -1.362 -3.819 1.00 0.00 C ATOM 491 CG TYR A 38 -4.649 -1.145 -4.939 1.00 0.00 C ATOM 492 CD1 TYR A 38 -5.102 -2.212 -5.734 1.00 0.00 C ATOM 493 CD2 TYR A 38 -5.113 0.151 -5.193 1.00 0.00 C ATOM 494 CE1 TYR A 38 -6.014 -1.975 -6.772 1.00 0.00 C ATOM 495 CE2 TYR A 38 -6.025 0.384 -6.228 1.00 0.00 C ATOM 496 CZ TYR A 38 -6.475 -0.678 -7.016 1.00 0.00 C ATOM 497 OH TYR A 38 -7.373 -0.445 -8.039 1.00 0.00 O ATOM 0 H TYR A 38 -4.054 -4.512 -4.330 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.168 -2.802 -2.288 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -3.774 -0.591 -3.060 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -2.633 -1.255 -4.212 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -4.747 -3.215 -5.545 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -4.765 0.975 -4.587 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -6.361 -2.795 -7.384 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -6.381 1.386 -6.418 1.00 0.00 H new ATOM 0 HH TYR A 38 -7.591 0.510 -8.071 1.00 0.00 H new ATOM 507 N LYS A 39 -5.465 -3.227 -1.491 1.00 0.00 N ATOM 508 CA LYS A 39 -6.853 -3.429 -1.002 1.00 0.00 C ATOM 509 C LYS A 39 -7.369 -2.105 -0.436 1.00 0.00 C ATOM 510 O LYS A 39 -7.194 -1.805 0.729 1.00 0.00 O ATOM 511 CB LYS A 39 -6.866 -4.496 0.096 1.00 0.00 C ATOM 512 CG LYS A 39 -7.189 -5.857 -0.521 1.00 0.00 C ATOM 513 CD LYS A 39 -5.919 -6.456 -1.126 1.00 0.00 C ATOM 514 CE LYS A 39 -5.945 -7.976 -0.963 1.00 0.00 C ATOM 515 NZ LYS A 39 -4.550 -8.485 -0.847 1.00 0.00 N ATOM 0 H LYS A 39 -4.737 -3.313 -0.781 1.00 0.00 H new ATOM 0 HA LYS A 39 -7.490 -3.759 -1.823 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -5.898 -4.531 0.595 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -7.607 -4.244 0.855 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -7.593 -6.526 0.239 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -7.954 -5.748 -1.289 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -5.848 -6.194 -2.182 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -5.039 -6.042 -0.634 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -6.518 -8.248 -0.077 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -6.442 -8.436 -1.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -4.416 -9.283 -1.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -3.882 -7.725 -1.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -4.376 -8.802 0.128 1.00 0.00 H new ATOM 529 N LYS A 40 -7.989 -1.307 -1.258 1.00 0.00 N ATOM 530 CA LYS A 40 -8.507 0.005 -0.779 1.00 0.00 C ATOM 531 C LYS A 40 -9.270 -0.186 0.531 1.00 0.00 C ATOM 532 O LYS A 40 -9.775 -1.253 0.819 1.00 0.00 O ATOM 533 CB LYS A 40 -9.448 0.591 -1.835 1.00 0.00 C ATOM 534 CG LYS A 40 -9.330 2.114 -1.844 1.00 0.00 C ATOM 535 CD LYS A 40 -10.610 2.731 -1.278 1.00 0.00 C ATOM 536 CE LYS A 40 -11.245 3.642 -2.329 1.00 0.00 C ATOM 537 NZ LYS A 40 -11.776 2.810 -3.445 1.00 0.00 N ATOM 0 H LYS A 40 -8.160 -1.507 -2.244 1.00 0.00 H new ATOM 0 HA LYS A 40 -7.671 0.684 -0.611 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -9.200 0.192 -2.818 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -10.476 0.298 -1.622 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -8.471 2.426 -1.250 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -9.161 2.470 -2.860 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -11.309 1.945 -0.992 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -10.384 3.300 -0.376 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -12.049 4.227 -1.882 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -10.507 4.350 -2.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -12.421 3.381 -4.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -10.987 2.473 -4.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -12.291 1.995 -3.056 1.00 0.00 H new ATOM 551 N PHE A 41 -9.358 0.845 1.328 1.00 0.00 N ATOM 552 CA PHE A 41 -10.088 0.729 2.618 1.00 0.00 C ATOM 553 C PHE A 41 -10.539 2.100 3.106 1.00 0.00 C ATOM 554 O PHE A 41 -10.017 3.134 2.714 1.00 0.00 O ATOM 555 CB PHE A 41 -9.193 0.103 3.672 1.00 0.00 C ATOM 556 CG PHE A 41 -9.563 -1.349 3.792 1.00 0.00 C ATOM 557 CD1 PHE A 41 -10.778 -1.702 4.385 1.00 0.00 C ATOM 558 CD2 PHE A 41 -8.707 -2.341 3.299 1.00 0.00 C ATOM 559 CE1 PHE A 41 -11.141 -3.045 4.490 1.00 0.00 C ATOM 560 CE2 PHE A 41 -9.071 -3.689 3.403 1.00 0.00 C ATOM 561 CZ PHE A 41 -10.289 -4.042 3.999 1.00 0.00 C ATOM 0 H PHE A 41 -8.955 1.763 1.139 1.00 0.00 H new ATOM 0 HA PHE A 41 -10.962 0.099 2.454 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -8.145 0.207 3.393 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -9.320 0.609 4.629 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -11.437 -0.934 4.763 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -7.769 -2.067 2.840 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -12.080 -3.316 4.950 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -8.413 -4.457 3.024 1.00 0.00 H new ATOM 0 HZ PHE A 41 -10.570 -5.082 4.080 1.00 0.00 H new ATOM 571 N ASN A 42 -11.505 2.104 3.974 1.00 0.00 N ATOM 572 CA ASN A 42 -12.021 3.379 4.522 1.00 0.00 C ATOM 573 C ASN A 42 -11.984 3.289 6.042 1.00 0.00 C ATOM 574 O ASN A 42 -12.864 3.763 6.733 1.00 0.00 O ATOM 575 CB ASN A 42 -13.459 3.560 4.053 1.00 0.00 C ATOM 576 CG ASN A 42 -13.508 4.586 2.920 1.00 0.00 C ATOM 577 OD1 ASN A 42 -14.131 5.622 3.046 1.00 0.00 O ATOM 578 ND2 ASN A 42 -12.873 4.339 1.807 1.00 0.00 N ATOM 0 H ASN A 42 -11.964 1.266 4.331 1.00 0.00 H new ATOM 0 HA ASN A 42 -11.419 4.223 4.185 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -13.862 2.607 3.711 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -14.083 3.891 4.883 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -12.900 5.015 1.044 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -12.350 3.470 1.700 1.00 0.00 H new ATOM 585 N SER A 43 -10.971 2.659 6.562 1.00 0.00 N ATOM 586 CA SER A 43 -10.863 2.501 8.030 1.00 0.00 C ATOM 587 C SER A 43 -9.629 1.658 8.346 1.00 0.00 C ATOM 588 O SER A 43 -9.670 0.445 8.309 1.00 0.00 O ATOM 589 CB SER A 43 -12.114 1.793 8.546 1.00 0.00 C ATOM 590 OG SER A 43 -12.919 2.721 9.262 1.00 0.00 O ATOM 0 H SER A 43 -10.209 2.245 6.026 1.00 0.00 H new ATOM 0 HA SER A 43 -10.773 3.476 8.509 1.00 0.00 H new ATOM 0 HB2 SER A 43 -12.677 1.373 7.713 1.00 0.00 H new ATOM 0 HB3 SER A 43 -11.834 0.962 9.193 1.00 0.00 H new ATOM 0 HG SER A 43 -13.272 3.394 8.643 1.00 0.00 H new ATOM 596 N TYR A 44 -8.534 2.301 8.648 1.00 0.00 N ATOM 597 CA TYR A 44 -7.277 1.559 8.969 1.00 0.00 C ATOM 598 C TYR A 44 -7.610 0.299 9.776 1.00 0.00 C ATOM 599 O TYR A 44 -6.908 -0.691 9.719 1.00 0.00 O ATOM 600 CB TYR A 44 -6.359 2.471 9.789 1.00 0.00 C ATOM 601 CG TYR A 44 -5.109 1.722 10.183 1.00 0.00 C ATOM 602 CD1 TYR A 44 -4.213 1.288 9.198 1.00 0.00 C ATOM 603 CD2 TYR A 44 -4.842 1.467 11.532 1.00 0.00 C ATOM 604 CE1 TYR A 44 -3.052 0.598 9.562 1.00 0.00 C ATOM 605 CE2 TYR A 44 -3.679 0.777 11.897 1.00 0.00 C ATOM 606 CZ TYR A 44 -2.785 0.342 10.912 1.00 0.00 C ATOM 607 OH TYR A 44 -1.639 -0.338 11.269 1.00 0.00 O ATOM 0 H TYR A 44 -8.454 3.317 8.687 1.00 0.00 H new ATOM 0 HA TYR A 44 -6.777 1.265 8.046 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -6.096 3.354 9.207 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -6.880 2.820 10.680 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -4.419 1.486 8.156 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -5.532 1.802 12.292 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -2.362 0.263 8.802 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -3.472 0.581 12.939 1.00 0.00 H new ATOM 0 HH TYR A 44 -1.604 -0.432 12.244 1.00 0.00 H new ATOM 617 N GLU A 45 -8.679 0.330 10.524 1.00 0.00 N ATOM 618 CA GLU A 45 -9.066 -0.860 11.335 1.00 0.00 C ATOM 619 C GLU A 45 -9.403 -2.031 10.407 1.00 0.00 C ATOM 620 O GLU A 45 -9.025 -3.158 10.658 1.00 0.00 O ATOM 621 CB GLU A 45 -10.293 -0.520 12.187 1.00 0.00 C ATOM 622 CG GLU A 45 -9.853 0.265 13.424 1.00 0.00 C ATOM 623 CD GLU A 45 -10.614 -0.245 14.650 1.00 0.00 C ATOM 624 OE1 GLU A 45 -10.634 -1.447 14.852 1.00 0.00 O ATOM 625 OE2 GLU A 45 -11.162 0.577 15.367 1.00 0.00 O ATOM 0 H GLU A 45 -9.304 1.132 10.609 1.00 0.00 H new ATOM 0 HA GLU A 45 -8.235 -1.139 11.983 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -11.003 0.067 11.604 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -10.806 -1.434 12.487 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -8.780 0.152 13.576 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -10.045 1.328 13.280 1.00 0.00 H new ATOM 632 N GLN A 46 -10.107 -1.778 9.335 1.00 0.00 N ATOM 633 CA GLN A 46 -10.458 -2.871 8.405 1.00 0.00 C ATOM 634 C GLN A 46 -9.243 -3.206 7.564 1.00 0.00 C ATOM 635 O GLN A 46 -8.833 -4.345 7.455 1.00 0.00 O ATOM 636 CB GLN A 46 -11.612 -2.431 7.505 1.00 0.00 C ATOM 637 CG GLN A 46 -12.863 -2.232 8.357 1.00 0.00 C ATOM 638 CD GLN A 46 -13.772 -3.456 8.223 1.00 0.00 C ATOM 639 OE1 GLN A 46 -13.536 -4.472 8.846 1.00 0.00 O ATOM 640 NE2 GLN A 46 -14.806 -3.403 7.429 1.00 0.00 N ATOM 0 H GLN A 46 -10.451 -0.855 9.070 1.00 0.00 H new ATOM 0 HA GLN A 46 -10.768 -3.752 8.967 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -11.356 -1.504 6.991 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -11.796 -3.181 6.736 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -12.585 -2.084 9.401 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -13.394 -1.335 8.039 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -15.004 -2.550 6.906 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -15.416 -4.215 7.331 1.00 0.00 H new ATOM 649 N ALA A 47 -8.655 -2.213 6.981 1.00 0.00 N ATOM 650 CA ALA A 47 -7.451 -2.448 6.157 1.00 0.00 C ATOM 651 C ALA A 47 -6.455 -3.261 6.976 1.00 0.00 C ATOM 652 O ALA A 47 -5.960 -4.285 6.546 1.00 0.00 O ATOM 653 CB ALA A 47 -6.829 -1.101 5.778 1.00 0.00 C ATOM 0 H ALA A 47 -8.958 -1.241 7.040 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.714 -2.990 5.248 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -5.940 -1.269 5.170 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.551 -0.514 5.211 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -6.552 -0.560 6.683 1.00 0.00 H new ATOM 659 N LYS A 48 -6.167 -2.811 8.163 1.00 0.00 N ATOM 660 CA LYS A 48 -5.211 -3.554 9.030 1.00 0.00 C ATOM 661 C LYS A 48 -5.767 -4.952 9.287 1.00 0.00 C ATOM 662 O LYS A 48 -5.096 -5.945 9.089 1.00 0.00 O ATOM 663 CB LYS A 48 -5.037 -2.815 10.358 1.00 0.00 C ATOM 664 CG LYS A 48 -3.628 -3.069 10.902 1.00 0.00 C ATOM 665 CD LYS A 48 -3.691 -4.118 12.013 1.00 0.00 C ATOM 666 CE LYS A 48 -2.461 -3.984 12.914 1.00 0.00 C ATOM 667 NZ LYS A 48 -2.879 -4.060 14.342 1.00 0.00 N ATOM 0 H LYS A 48 -6.552 -1.960 8.572 1.00 0.00 H new ATOM 0 HA LYS A 48 -4.242 -3.626 8.537 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -5.196 -1.746 10.215 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -5.783 -3.155 11.076 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -2.974 -3.412 10.100 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -3.203 -2.142 11.286 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -4.600 -3.987 12.600 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -3.731 -5.118 11.581 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -1.746 -4.776 12.691 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -1.958 -3.036 12.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -2.043 -3.969 14.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -3.546 -3.290 14.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -3.340 -4.975 14.520 1.00 0.00 H new ATOM 681 N SER A 49 -6.994 -5.038 9.718 1.00 0.00 N ATOM 682 CA SER A 49 -7.596 -6.369 9.977 1.00 0.00 C ATOM 683 C SER A 49 -7.293 -7.291 8.793 1.00 0.00 C ATOM 684 O SER A 49 -7.008 -8.460 8.961 1.00 0.00 O ATOM 685 CB SER A 49 -9.108 -6.223 10.140 1.00 0.00 C ATOM 686 OG SER A 49 -9.516 -6.871 11.339 1.00 0.00 O ATOM 0 H SER A 49 -7.604 -4.242 9.901 1.00 0.00 H new ATOM 0 HA SER A 49 -7.177 -6.793 10.890 1.00 0.00 H new ATOM 0 HB2 SER A 49 -9.382 -5.168 10.172 1.00 0.00 H new ATOM 0 HB3 SER A 49 -9.622 -6.660 9.284 1.00 0.00 H new ATOM 0 HG SER A 49 -10.485 -6.778 11.448 1.00 0.00 H new ATOM 692 N PHE A 50 -7.342 -6.768 7.595 1.00 0.00 N ATOM 693 CA PHE A 50 -7.044 -7.608 6.404 1.00 0.00 C ATOM 694 C PHE A 50 -5.535 -7.819 6.319 1.00 0.00 C ATOM 695 O PHE A 50 -5.063 -8.835 5.849 1.00 0.00 O ATOM 696 CB PHE A 50 -7.529 -6.894 5.138 1.00 0.00 C ATOM 697 CG PHE A 50 -8.594 -7.725 4.461 1.00 0.00 C ATOM 698 CD1 PHE A 50 -9.701 -8.174 5.191 1.00 0.00 C ATOM 699 CD2 PHE A 50 -8.475 -8.043 3.104 1.00 0.00 C ATOM 700 CE1 PHE A 50 -10.690 -8.940 4.563 1.00 0.00 C ATOM 701 CE2 PHE A 50 -9.463 -8.810 2.475 1.00 0.00 C ATOM 702 CZ PHE A 50 -10.570 -9.259 3.205 1.00 0.00 C ATOM 0 H PHE A 50 -7.576 -5.796 7.393 1.00 0.00 H new ATOM 0 HA PHE A 50 -7.552 -8.568 6.492 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -7.928 -5.912 5.393 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -6.693 -6.732 4.457 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -9.792 -7.929 6.239 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -7.621 -7.697 2.541 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -11.545 -9.285 5.126 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -9.371 -9.055 1.427 1.00 0.00 H new ATOM 0 HZ PHE A 50 -11.332 -9.852 2.720 1.00 0.00 H new ATOM 712 N LEU A 51 -4.772 -6.858 6.766 1.00 0.00 N ATOM 713 CA LEU A 51 -3.298 -6.988 6.710 1.00 0.00 C ATOM 714 C LEU A 51 -2.860 -8.248 7.464 1.00 0.00 C ATOM 715 O LEU A 51 -2.736 -9.311 6.889 1.00 0.00 O ATOM 716 CB LEU A 51 -2.659 -5.748 7.342 1.00 0.00 C ATOM 717 CG LEU A 51 -1.964 -4.912 6.263 1.00 0.00 C ATOM 718 CD1 LEU A 51 -2.996 -4.368 5.278 1.00 0.00 C ATOM 719 CD2 LEU A 51 -1.238 -3.741 6.921 1.00 0.00 C ATOM 0 H LEU A 51 -5.114 -5.986 7.169 1.00 0.00 H new ATOM 0 HA LEU A 51 -2.976 -7.071 5.672 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -3.421 -5.151 7.842 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -1.938 -6.047 8.103 1.00 0.00 H new ATOM 0 HG LEU A 51 -1.252 -5.541 5.729 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -2.493 -3.775 4.514 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -3.521 -5.198 4.805 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -3.712 -3.742 5.810 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -0.742 -3.144 6.156 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -1.958 -3.121 7.455 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -0.495 -4.121 7.622 1.00 0.00 H new ATOM 731 N GLY A 52 -2.615 -8.143 8.745 1.00 0.00 N ATOM 732 CA GLY A 52 -2.177 -9.342 9.514 1.00 0.00 C ATOM 733 C GLY A 52 -2.753 -9.318 10.937 1.00 0.00 C ATOM 734 O GLY A 52 -2.491 -10.201 11.727 1.00 0.00 O ATOM 0 H GLY A 52 -2.699 -7.283 9.287 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -2.502 -10.247 9.001 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -1.088 -9.374 9.558 1.00 0.00 H new TER 738 GLY A 52