USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 352 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 170:sc= 0.109 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl -154:sc= -0.112 (180deg=-0.542) USER MOD Single : A 26 SER OG : rot 134:sc= 0.6 USER MOD Single : A 29 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0427) USER MOD Single : A 30 ASN : amide:sc= -1.07 X(o=-1.1,f=-1.3!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ 156:sc=-0.00661 (180deg=-0.357) USER MOD Single : A 34 SER OG : rot 9:sc= 0.399 USER MOD Single : A 38 GLN : amide:sc= 0 K(o=0,f=-0.71) USER MOD Single : A 39 ASN : amide:sc= -0.961 K(o=-0.96,f=-0.35) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 51:sc= 0.101 USER MOD Single : A 46 GLN : amide:sc= -0.0587 K(o=-0.059,f=-0.73) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 5 -15.543 -12.585 -6.103 1.00 0.00 N ATOM 2 CA SER A 5 -15.375 -11.112 -6.219 1.00 0.00 C ATOM 3 C SER A 5 -14.228 -10.759 -7.160 1.00 0.00 C ATOM 4 O SER A 5 -13.320 -11.562 -7.376 1.00 0.00 O ATOM 5 CB SER A 5 -15.109 -10.541 -4.825 1.00 0.00 C ATOM 6 OG SER A 5 -16.278 -10.583 -4.024 1.00 0.00 O ATOM 0 HA SER A 5 -16.285 -10.680 -6.636 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.313 -11.108 -4.342 1.00 0.00 H new ATOM 0 HB3 SER A 5 -14.760 -9.512 -4.911 1.00 0.00 H new ATOM 0 HG SER A 5 -16.081 -10.214 -3.138 1.00 0.00 H new ATOM 14 N GLN A 6 -14.276 -9.554 -7.718 1.00 0.00 N ATOM 15 CA GLN A 6 -13.240 -9.094 -8.635 1.00 0.00 C ATOM 16 C GLN A 6 -11.925 -8.860 -7.898 1.00 0.00 C ATOM 17 O GLN A 6 -11.870 -8.929 -6.670 1.00 0.00 O ATOM 18 CB GLN A 6 -13.683 -7.807 -9.335 1.00 0.00 C ATOM 19 CG GLN A 6 -14.771 -8.024 -10.374 1.00 0.00 C ATOM 20 CD GLN A 6 -15.959 -7.102 -10.178 1.00 0.00 C ATOM 21 OE1 GLN A 6 -16.080 -6.076 -10.847 1.00 0.00 O ATOM 22 NE2 GLN A 6 -16.843 -7.465 -9.256 1.00 0.00 N ATOM 0 H GLN A 6 -15.022 -8.878 -7.551 1.00 0.00 H new ATOM 0 HA GLN A 6 -13.082 -9.870 -9.384 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -14.043 -7.101 -8.586 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -12.819 -7.349 -9.816 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -14.354 -7.867 -11.369 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -15.109 -9.059 -10.330 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -16.702 -8.324 -8.725 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -17.663 -6.885 -9.079 1.00 0.00 H new ATOM 31 N GLY A 7 -10.868 -8.584 -8.655 1.00 0.00 N ATOM 32 CA GLY A 7 -9.569 -8.343 -8.054 1.00 0.00 C ATOM 33 C GLY A 7 -8.432 -8.522 -9.041 1.00 0.00 C ATOM 34 O GLY A 7 -7.876 -9.613 -9.167 1.00 0.00 O ATOM 0 H GLY A 7 -10.888 -8.523 -9.673 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.541 -7.331 -7.651 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.428 -9.024 -7.215 1.00 0.00 H new ATOM 38 N GLU A 8 -8.085 -7.447 -9.742 1.00 0.00 N ATOM 39 CA GLU A 8 -7.007 -7.487 -10.722 1.00 0.00 C ATOM 40 C GLU A 8 -5.985 -6.387 -10.451 1.00 0.00 C ATOM 41 O GLU A 8 -5.542 -5.695 -11.368 1.00 0.00 O ATOM 42 CB GLU A 8 -7.571 -7.339 -12.137 1.00 0.00 C ATOM 43 CG GLU A 8 -8.261 -8.593 -12.652 1.00 0.00 C ATOM 44 CD GLU A 8 -7.691 -9.072 -13.974 1.00 0.00 C ATOM 45 OE1 GLU A 8 -6.454 -9.214 -14.072 1.00 0.00 O ATOM 46 OE2 GLU A 8 -8.483 -9.306 -14.911 1.00 0.00 O ATOM 0 H GLU A 8 -8.536 -6.537 -9.649 1.00 0.00 H new ATOM 0 HA GLU A 8 -6.507 -8.452 -10.637 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -8.281 -6.512 -12.151 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -6.760 -7.075 -12.816 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -8.165 -9.386 -11.911 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.326 -8.394 -12.771 1.00 0.00 H new ATOM 53 N CYS A 9 -5.616 -6.229 -9.183 1.00 0.00 N ATOM 54 CA CYS A 9 -4.648 -5.212 -8.790 1.00 0.00 C ATOM 55 C CYS A 9 -3.388 -5.853 -8.206 1.00 0.00 C ATOM 56 O CYS A 9 -3.472 -6.777 -7.397 1.00 0.00 O ATOM 57 CB CYS A 9 -5.269 -4.259 -7.768 1.00 0.00 C ATOM 58 SG CYS A 9 -6.714 -3.337 -8.387 1.00 0.00 S ATOM 0 H CYS A 9 -5.973 -6.792 -8.411 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.367 -4.649 -9.680 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.566 -4.831 -6.889 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.510 -3.547 -7.444 1.00 0.00 H new ATOM 63 N PRO A 10 -2.197 -5.370 -8.609 1.00 0.00 N ATOM 64 CA PRO A 10 -0.921 -5.901 -8.118 1.00 0.00 C ATOM 65 C PRO A 10 -0.627 -5.468 -6.685 1.00 0.00 C ATOM 66 O PRO A 10 -1.521 -5.015 -5.972 1.00 0.00 O ATOM 67 CB PRO A 10 0.101 -5.299 -9.085 1.00 0.00 C ATOM 68 CG PRO A 10 -0.518 -4.021 -9.534 1.00 0.00 C ATOM 69 CD PRO A 10 -2.002 -4.266 -9.572 1.00 0.00 C ATOM 0 HA PRO A 10 -0.911 -6.991 -8.089 1.00 0.00 H new ATOM 0 HB2 PRO A 10 1.058 -5.125 -8.593 1.00 0.00 H new ATOM 0 HB3 PRO A 10 0.291 -5.965 -9.927 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -0.275 -3.209 -8.849 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -0.146 -3.732 -10.517 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -2.563 -3.377 -9.282 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -2.337 -4.542 -10.572 1.00 0.00 H new ATOM 77 N GLU A 11 0.628 -5.609 -6.267 1.00 0.00 N ATOM 78 CA GLU A 11 1.031 -5.230 -4.926 1.00 0.00 C ATOM 79 C GLU A 11 1.059 -3.713 -4.780 1.00 0.00 C ATOM 80 O GLU A 11 0.965 -2.982 -5.765 1.00 0.00 O ATOM 81 CB GLU A 11 2.408 -5.811 -4.598 1.00 0.00 C ATOM 82 CG GLU A 11 2.626 -6.062 -3.115 1.00 0.00 C ATOM 83 CD GLU A 11 3.759 -5.232 -2.542 1.00 0.00 C ATOM 84 OE1 GLU A 11 3.860 -4.039 -2.900 1.00 0.00 O ATOM 85 OE2 GLU A 11 4.543 -5.774 -1.736 1.00 0.00 O ATOM 0 H GLU A 11 1.381 -5.984 -6.843 1.00 0.00 H new ATOM 0 HA GLU A 11 0.300 -5.634 -4.225 1.00 0.00 H new ATOM 0 HB2 GLU A 11 2.536 -6.749 -5.139 1.00 0.00 H new ATOM 0 HB3 GLU A 11 3.177 -5.128 -4.959 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.707 -5.838 -2.574 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.839 -7.119 -2.957 1.00 0.00 H new ATOM 92 N GLY A 12 1.184 -3.251 -3.544 1.00 0.00 N ATOM 93 CA GLY A 12 1.219 -1.822 -3.282 1.00 0.00 C ATOM 94 C GLY A 12 0.061 -1.091 -3.934 1.00 0.00 C ATOM 95 O GLY A 12 0.214 0.030 -4.416 1.00 0.00 O ATOM 0 H GLY A 12 1.262 -3.840 -2.715 1.00 0.00 H new ATOM 0 HA2 GLY A 12 1.194 -1.651 -2.206 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.159 -1.410 -3.649 1.00 0.00 H new ATOM 99 N ARG A 13 -1.097 -1.739 -3.955 1.00 0.00 N ATOM 100 CA ARG A 13 -2.291 -1.163 -4.560 1.00 0.00 C ATOM 101 C ARG A 13 -3.204 -0.538 -3.504 1.00 0.00 C ATOM 102 O ARG A 13 -2.889 -0.542 -2.318 1.00 0.00 O ATOM 103 CB ARG A 13 -3.056 -2.246 -5.325 1.00 0.00 C ATOM 104 CG ARG A 13 -4.346 -2.676 -4.644 1.00 0.00 C ATOM 105 CD ARG A 13 -4.510 -4.188 -4.651 1.00 0.00 C ATOM 106 NE ARG A 13 -5.904 -4.590 -4.488 1.00 0.00 N ATOM 107 CZ ARG A 13 -6.284 -5.808 -4.110 1.00 0.00 C ATOM 108 NH1 ARG A 13 -5.379 -6.743 -3.850 1.00 0.00 N ATOM 109 NH2 ARG A 13 -7.574 -6.092 -3.989 1.00 0.00 N ATOM 0 H ARG A 13 -1.235 -2.668 -3.558 1.00 0.00 H new ATOM 0 HA ARG A 13 -1.977 -0.377 -5.246 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -3.288 -1.878 -6.325 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -2.412 -3.117 -5.447 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -4.353 -2.314 -3.616 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -5.195 -2.216 -5.149 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -4.125 -4.590 -5.588 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -3.912 -4.621 -3.849 1.00 0.00 H new ATOM 0 HE ARG A 13 -6.629 -3.897 -4.675 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -4.385 -6.530 -3.939 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -5.677 -7.675 -3.561 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -8.274 -5.377 -4.186 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -7.866 -7.025 -3.699 1.00 0.00 H new ATOM 123 N ALA A 14 -4.360 -0.044 -3.949 1.00 0.00 N ATOM 124 CA ALA A 14 -5.340 0.537 -3.049 1.00 0.00 C ATOM 125 C ALA A 14 -6.758 0.327 -3.583 1.00 0.00 C ATOM 126 O ALA A 14 -6.958 -0.374 -4.574 1.00 0.00 O ATOM 127 CB ALA A 14 -5.055 2.013 -2.834 1.00 0.00 C ATOM 0 H ALA A 14 -4.635 -0.038 -4.931 1.00 0.00 H new ATOM 0 HA ALA A 14 -5.265 0.031 -2.086 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -5.799 2.432 -2.157 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -4.062 2.132 -2.401 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -5.099 2.535 -3.790 1.00 0.00 H new ATOM 133 N TYR A 15 -7.738 0.942 -2.924 1.00 0.00 N ATOM 134 CA TYR A 15 -9.137 0.826 -3.335 1.00 0.00 C ATOM 135 C TYR A 15 -9.897 2.103 -2.989 1.00 0.00 C ATOM 136 O TYR A 15 -10.071 2.434 -1.815 1.00 0.00 O ATOM 137 CB TYR A 15 -9.795 -0.382 -2.660 1.00 0.00 C ATOM 138 CG TYR A 15 -11.298 -0.438 -2.835 1.00 0.00 C ATOM 139 CD1 TYR A 15 -11.864 -0.924 -4.008 1.00 0.00 C ATOM 140 CD2 TYR A 15 -12.148 -0.004 -1.827 1.00 0.00 C ATOM 141 CE1 TYR A 15 -13.237 -0.975 -4.170 1.00 0.00 C ATOM 142 CE2 TYR A 15 -13.521 -0.052 -1.981 1.00 0.00 C ATOM 143 CZ TYR A 15 -14.060 -0.538 -3.153 1.00 0.00 C ATOM 144 OH TYR A 15 -15.426 -0.586 -3.310 1.00 0.00 O ATOM 0 H TYR A 15 -7.589 1.527 -2.102 1.00 0.00 H new ATOM 0 HA TYR A 15 -9.170 0.680 -4.415 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -9.358 -1.295 -3.064 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -9.563 -0.362 -1.595 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -11.222 -1.267 -4.806 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -11.730 0.377 -0.907 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -13.662 -1.355 -5.087 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -14.168 0.290 -1.187 1.00 0.00 H new ATOM 0 HH TYR A 15 -15.860 -0.243 -2.501 1.00 0.00 H new ATOM 154 N SER A 16 -10.335 2.827 -4.016 1.00 0.00 N ATOM 155 CA SER A 16 -11.059 4.078 -3.812 1.00 0.00 C ATOM 156 C SER A 16 -12.528 3.822 -3.505 1.00 0.00 C ATOM 157 O SER A 16 -13.305 3.464 -4.391 1.00 0.00 O ATOM 158 CB SER A 16 -10.931 4.979 -5.047 1.00 0.00 C ATOM 159 OG SER A 16 -10.298 4.297 -6.115 1.00 0.00 O ATOM 0 H SER A 16 -10.202 2.570 -4.994 1.00 0.00 H new ATOM 0 HA SER A 16 -10.614 4.583 -2.955 1.00 0.00 H new ATOM 0 HB2 SER A 16 -11.920 5.313 -5.361 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.359 5.871 -4.792 1.00 0.00 H new ATOM 0 HG SER A 16 -10.372 4.831 -6.934 1.00 0.00 H new ATOM 165 N GLN A 17 -12.905 4.014 -2.247 1.00 0.00 N ATOM 166 CA GLN A 17 -14.283 3.811 -1.828 1.00 0.00 C ATOM 167 C GLN A 17 -15.192 4.857 -2.456 1.00 0.00 C ATOM 168 O GLN A 17 -16.364 4.595 -2.731 1.00 0.00 O ATOM 169 CB GLN A 17 -14.394 3.862 -0.303 1.00 0.00 C ATOM 170 CG GLN A 17 -14.261 2.501 0.361 1.00 0.00 C ATOM 171 CD GLN A 17 -14.247 2.592 1.875 1.00 0.00 C ATOM 172 OE1 GLN A 17 -13.354 3.203 2.462 1.00 0.00 O ATOM 173 NE2 GLN A 17 -15.237 1.981 2.515 1.00 0.00 N ATOM 0 H GLN A 17 -12.275 4.310 -1.501 1.00 0.00 H new ATOM 0 HA GLN A 17 -14.601 2.825 -2.167 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -13.622 4.525 0.087 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -15.355 4.298 -0.031 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -15.088 1.864 0.046 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -13.343 2.022 0.021 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -15.956 1.486 1.988 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -15.278 2.007 3.534 1.00 0.00 H new ATOM 182 N ASP A 18 -14.640 6.040 -2.691 1.00 0.00 N ATOM 183 CA ASP A 18 -15.395 7.127 -3.300 1.00 0.00 C ATOM 184 C ASP A 18 -15.872 6.723 -4.691 1.00 0.00 C ATOM 185 O ASP A 18 -17.065 6.761 -4.986 1.00 0.00 O ATOM 186 CB ASP A 18 -14.536 8.392 -3.383 1.00 0.00 C ATOM 187 CG ASP A 18 -15.258 9.616 -2.857 1.00 0.00 C ATOM 188 OD1 ASP A 18 -16.465 9.762 -3.141 1.00 0.00 O ATOM 189 OD2 ASP A 18 -14.616 10.429 -2.158 1.00 0.00 O ATOM 0 H ASP A 18 -13.672 6.271 -2.469 1.00 0.00 H new ATOM 0 HA ASP A 18 -16.265 7.337 -2.678 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -13.618 8.243 -2.814 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -14.245 8.563 -4.419 1.00 0.00 H new ATOM 194 N LEU A 19 -14.926 6.324 -5.535 1.00 0.00 N ATOM 195 CA LEU A 19 -15.240 5.898 -6.889 1.00 0.00 C ATOM 196 C LEU A 19 -15.757 4.463 -6.898 1.00 0.00 C ATOM 197 O LEU A 19 -16.453 4.047 -7.824 1.00 0.00 O ATOM 198 CB LEU A 19 -14.005 6.014 -7.784 1.00 0.00 C ATOM 199 CG LEU A 19 -13.570 7.444 -8.110 1.00 0.00 C ATOM 200 CD1 LEU A 19 -14.720 8.224 -8.727 1.00 0.00 C ATOM 201 CD2 LEU A 19 -13.059 8.143 -6.859 1.00 0.00 C ATOM 0 H LEU A 19 -13.934 6.288 -5.302 1.00 0.00 H new ATOM 0 HA LEU A 19 -16.021 6.551 -7.278 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -13.175 5.500 -7.299 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -14.203 5.489 -8.719 1.00 0.00 H new ATOM 0 HG LEU A 19 -12.758 7.401 -8.836 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -14.392 9.239 -8.952 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -15.040 7.734 -9.646 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -15.553 8.259 -8.025 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -12.754 9.159 -7.109 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -13.851 8.176 -6.111 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -12.205 7.596 -6.459 1.00 0.00 H new ATOM 213 N GLY A 20 -15.409 3.712 -5.857 1.00 0.00 N ATOM 214 CA GLY A 20 -15.842 2.331 -5.756 1.00 0.00 C ATOM 215 C GLY A 20 -15.110 1.421 -6.722 1.00 0.00 C ATOM 216 O GLY A 20 -15.733 0.637 -7.437 1.00 0.00 O ATOM 0 H GLY A 20 -14.833 4.037 -5.080 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -15.683 1.977 -4.737 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -16.913 2.274 -5.949 1.00 0.00 H new ATOM 220 N LYS A 21 -13.784 1.524 -6.746 1.00 0.00 N ATOM 221 CA LYS A 21 -12.974 0.699 -7.637 1.00 0.00 C ATOM 222 C LYS A 21 -11.582 0.476 -7.062 1.00 0.00 C ATOM 223 O LYS A 21 -11.278 0.915 -5.953 1.00 0.00 O ATOM 224 CB LYS A 21 -12.865 1.348 -9.019 1.00 0.00 C ATOM 225 CG LYS A 21 -14.126 2.073 -9.459 1.00 0.00 C ATOM 226 CD LYS A 21 -14.016 2.563 -10.894 1.00 0.00 C ATOM 227 CE LYS A 21 -13.010 3.695 -11.022 1.00 0.00 C ATOM 228 NZ LYS A 21 -12.613 3.928 -12.437 1.00 0.00 N ATOM 0 H LYS A 21 -13.250 2.167 -6.162 1.00 0.00 H new ATOM 0 HA LYS A 21 -13.468 -0.268 -7.735 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.035 2.054 -9.014 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -12.625 0.579 -9.753 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -14.982 1.405 -9.366 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -14.310 2.920 -8.798 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -13.719 1.737 -11.540 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -14.993 2.902 -11.239 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -13.438 4.609 -10.610 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -12.125 3.462 -10.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -11.926 4.708 -12.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -12.181 3.064 -12.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -13.454 4.175 -12.997 1.00 0.00 H new ATOM 242 N CYS A 22 -10.738 -0.208 -7.828 1.00 0.00 N ATOM 243 CA CYS A 22 -9.376 -0.491 -7.396 1.00 0.00 C ATOM 244 C CYS A 22 -8.360 0.049 -8.397 1.00 0.00 C ATOM 245 O CYS A 22 -8.661 0.227 -9.577 1.00 0.00 O ATOM 246 CB CYS A 22 -9.174 -1.996 -7.210 1.00 0.00 C ATOM 247 SG CYS A 22 -7.483 -2.468 -6.720 1.00 0.00 S ATOM 0 H CYS A 22 -10.974 -0.576 -8.750 1.00 0.00 H new ATOM 0 HA CYS A 22 -9.219 0.009 -6.441 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -9.873 -2.354 -6.454 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -9.425 -2.503 -8.142 1.00 0.00 H new ATOM 252 N MET A 23 -7.156 0.302 -7.906 1.00 0.00 N ATOM 253 CA MET A 23 -6.070 0.819 -8.729 1.00 0.00 C ATOM 254 C MET A 23 -4.740 0.560 -8.032 1.00 0.00 C ATOM 255 O MET A 23 -4.656 -0.296 -7.150 1.00 0.00 O ATOM 256 CB MET A 23 -6.266 2.319 -9.017 1.00 0.00 C ATOM 257 CG MET A 23 -7.264 3.006 -8.106 1.00 0.00 C ATOM 258 SD MET A 23 -8.882 3.220 -8.873 1.00 0.00 S ATOM 259 CE MET A 23 -8.497 4.424 -10.142 1.00 0.00 C ATOM 0 H MET A 23 -6.903 0.156 -6.929 1.00 0.00 H new ATOM 0 HA MET A 23 -6.070 0.303 -9.689 1.00 0.00 H new ATOM 0 HB2 MET A 23 -5.304 2.823 -8.927 1.00 0.00 H new ATOM 0 HB3 MET A 23 -6.593 2.439 -10.050 1.00 0.00 H new ATOM 0 HG2 MET A 23 -7.375 2.423 -7.192 1.00 0.00 H new ATOM 0 HG3 MET A 23 -6.873 3.981 -7.817 1.00 0.00 H new ATOM 0 HE1 MET A 23 -9.393 4.995 -10.386 1.00 0.00 H new ATOM 0 HE2 MET A 23 -7.723 5.101 -9.779 1.00 0.00 H new ATOM 0 HE3 MET A 23 -8.140 3.910 -11.035 1.00 0.00 H new ATOM 269 N GLU A 24 -3.702 1.285 -8.419 1.00 0.00 N ATOM 270 CA GLU A 24 -2.391 1.100 -7.810 1.00 0.00 C ATOM 271 C GLU A 24 -1.938 2.346 -7.064 1.00 0.00 C ATOM 272 O GLU A 24 -1.872 3.433 -7.634 1.00 0.00 O ATOM 273 CB GLU A 24 -1.351 0.722 -8.871 1.00 0.00 C ATOM 274 CG GLU A 24 -0.445 1.857 -9.294 1.00 0.00 C ATOM 275 CD GLU A 24 0.462 1.484 -10.451 1.00 0.00 C ATOM 276 OE1 GLU A 24 1.556 0.938 -10.195 1.00 0.00 O ATOM 277 OE2 GLU A 24 0.079 1.739 -11.612 1.00 0.00 O ATOM 0 H GLU A 24 -3.739 2.001 -9.145 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.480 0.287 -7.090 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -0.737 -0.092 -8.486 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.870 0.341 -9.751 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.054 2.716 -9.577 1.00 0.00 H new ATOM 0 HG3 GLU A 24 0.165 2.165 -8.445 1.00 0.00 H new ATOM 284 N CYS A 25 -1.594 2.177 -5.797 1.00 0.00 N ATOM 285 CA CYS A 25 -1.111 3.292 -4.997 1.00 0.00 C ATOM 286 C CYS A 25 0.087 3.926 -5.683 1.00 0.00 C ATOM 287 O CYS A 25 0.319 5.129 -5.572 1.00 0.00 O ATOM 288 CB CYS A 25 -0.731 2.827 -3.589 1.00 0.00 C ATOM 289 SG CYS A 25 -1.009 4.074 -2.288 1.00 0.00 S ATOM 0 H CYS A 25 -1.639 1.286 -5.303 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.908 4.030 -4.905 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -1.305 1.932 -3.347 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.321 2.542 -3.584 1.00 0.00 H new ATOM 294 N SER A 26 0.825 3.105 -6.423 1.00 0.00 N ATOM 295 CA SER A 26 1.975 3.587 -7.162 1.00 0.00 C ATOM 296 C SER A 26 1.526 4.630 -8.180 1.00 0.00 C ATOM 297 O SER A 26 2.327 5.444 -8.642 1.00 0.00 O ATOM 298 CB SER A 26 2.687 2.429 -7.868 1.00 0.00 C ATOM 299 OG SER A 26 2.031 1.197 -7.622 1.00 0.00 O ATOM 0 H SER A 26 0.644 2.106 -6.524 1.00 0.00 H new ATOM 0 HA SER A 26 2.677 4.043 -6.465 1.00 0.00 H new ATOM 0 HB2 SER A 26 2.719 2.619 -8.941 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.719 2.369 -7.523 1.00 0.00 H new ATOM 0 HG SER A 26 1.938 0.702 -8.463 1.00 0.00 H new ATOM 305 N VAL A 27 0.233 4.611 -8.519 1.00 0.00 N ATOM 306 CA VAL A 27 -0.308 5.573 -9.475 1.00 0.00 C ATOM 307 C VAL A 27 -0.110 6.994 -8.969 1.00 0.00 C ATOM 308 O VAL A 27 0.303 7.886 -9.709 1.00 0.00 O ATOM 309 CB VAL A 27 -1.810 5.318 -9.763 1.00 0.00 C ATOM 310 CG1 VAL A 27 -2.717 6.106 -8.824 1.00 0.00 C ATOM 311 CG2 VAL A 27 -2.131 5.635 -11.216 1.00 0.00 C ATOM 0 H VAL A 27 -0.448 3.948 -8.149 1.00 0.00 H new ATOM 0 HA VAL A 27 0.238 5.444 -10.410 1.00 0.00 H new ATOM 0 HB VAL A 27 -2.004 4.261 -9.581 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -3.759 5.896 -9.063 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -2.515 5.814 -7.793 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -2.526 7.172 -8.943 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -3.189 5.451 -11.403 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.903 6.681 -11.419 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.531 5.000 -11.868 1.00 0.00 H new ATOM 321 N CYS A 28 -0.412 7.181 -7.697 1.00 0.00 N ATOM 322 CA CYS A 28 -0.280 8.476 -7.053 1.00 0.00 C ATOM 323 C CYS A 28 1.100 8.633 -6.421 1.00 0.00 C ATOM 324 O CYS A 28 1.752 7.646 -6.077 1.00 0.00 O ATOM 325 CB CYS A 28 -1.367 8.658 -5.991 1.00 0.00 C ATOM 326 SG CYS A 28 -1.257 7.486 -4.598 1.00 0.00 S ATOM 0 H CYS A 28 -0.755 6.442 -7.083 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.399 9.245 -7.816 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.311 9.674 -5.601 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -2.343 8.551 -6.464 1.00 0.00 H new ATOM 331 N LYS A 29 1.540 9.877 -6.272 1.00 0.00 N ATOM 332 CA LYS A 29 2.844 10.162 -5.681 1.00 0.00 C ATOM 333 C LYS A 29 2.705 11.084 -4.473 1.00 0.00 C ATOM 334 O LYS A 29 3.341 10.870 -3.440 1.00 0.00 O ATOM 335 CB LYS A 29 3.768 10.800 -6.720 1.00 0.00 C ATOM 336 CG LYS A 29 3.263 12.133 -7.248 1.00 0.00 C ATOM 337 CD LYS A 29 4.218 12.723 -8.274 1.00 0.00 C ATOM 338 CE LYS A 29 4.177 14.243 -8.262 1.00 0.00 C ATOM 339 NZ LYS A 29 2.807 14.763 -8.526 1.00 0.00 N ATOM 0 H LYS A 29 1.014 10.705 -6.552 1.00 0.00 H new ATOM 0 HA LYS A 29 3.278 9.219 -5.347 1.00 0.00 H new ATOM 0 HB2 LYS A 29 4.754 10.944 -6.277 1.00 0.00 H new ATOM 0 HB3 LYS A 29 3.891 10.111 -7.556 1.00 0.00 H new ATOM 0 HG2 LYS A 29 2.280 11.998 -7.699 1.00 0.00 H new ATOM 0 HG3 LYS A 29 3.140 12.831 -6.420 1.00 0.00 H new ATOM 0 HD2 LYS A 29 5.233 12.383 -8.066 1.00 0.00 H new ATOM 0 HD3 LYS A 29 3.957 12.358 -9.268 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.524 14.608 -7.295 1.00 0.00 H new ATOM 0 HE3 LYS A 29 4.864 14.631 -9.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 2.847 15.793 -8.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 2.425 14.316 -9.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 2.191 14.543 -7.718 1.00 0.00 H new ATOM 353 N ASN A 30 1.870 12.108 -4.608 1.00 0.00 N ATOM 354 CA ASN A 30 1.646 13.061 -3.529 1.00 0.00 C ATOM 355 C ASN A 30 0.331 13.807 -3.729 1.00 0.00 C ATOM 356 O ASN A 30 -0.510 13.855 -2.832 1.00 0.00 O ATOM 357 CB ASN A 30 2.808 14.055 -3.450 1.00 0.00 C ATOM 358 CG ASN A 30 3.745 13.760 -2.295 1.00 0.00 C ATOM 359 OD1 ASN A 30 3.746 12.656 -1.749 1.00 0.00 O ATOM 360 ND2 ASN A 30 4.546 14.748 -1.917 1.00 0.00 N ATOM 0 H ASN A 30 1.336 12.299 -5.456 1.00 0.00 H new ATOM 0 HA ASN A 30 1.588 12.508 -2.592 1.00 0.00 H new ATOM 0 HB2 ASN A 30 3.369 14.029 -4.384 1.00 0.00 H new ATOM 0 HB3 ASN A 30 2.412 15.065 -3.344 1.00 0.00 H new ATOM 0 HD21 ASN A 30 5.197 14.609 -1.144 1.00 0.00 H new ATOM 0 HD22 ASN A 30 4.510 15.646 -2.399 1.00 0.00 H new ATOM 367 N SER A 31 0.162 14.388 -4.913 1.00 0.00 N ATOM 368 CA SER A 31 -1.051 15.131 -5.234 1.00 0.00 C ATOM 369 C SER A 31 -1.818 14.452 -6.365 1.00 0.00 C ATOM 370 O SER A 31 -1.601 14.746 -7.541 1.00 0.00 O ATOM 371 CB SER A 31 -0.704 16.568 -5.627 1.00 0.00 C ATOM 372 OG SER A 31 -0.811 17.441 -4.516 1.00 0.00 O ATOM 0 H SER A 31 0.850 14.358 -5.666 1.00 0.00 H new ATOM 0 HA SER A 31 -1.685 15.148 -4.347 1.00 0.00 H new ATOM 0 HB2 SER A 31 0.310 16.604 -6.026 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.371 16.902 -6.422 1.00 0.00 H new ATOM 0 HG SER A 31 -0.582 18.353 -4.793 1.00 0.00 H new ATOM 378 N GLU A 32 -2.713 13.540 -6.000 1.00 0.00 N ATOM 379 CA GLU A 32 -3.510 12.816 -6.983 1.00 0.00 C ATOM 380 C GLU A 32 -5.000 12.965 -6.692 1.00 0.00 C ATOM 381 O GLU A 32 -5.397 13.241 -5.559 1.00 0.00 O ATOM 382 CB GLU A 32 -3.126 11.336 -6.986 1.00 0.00 C ATOM 383 CG GLU A 32 -3.517 10.608 -8.262 1.00 0.00 C ATOM 384 CD GLU A 32 -2.712 11.065 -9.463 1.00 0.00 C ATOM 385 OE1 GLU A 32 -3.011 12.154 -9.998 1.00 0.00 O ATOM 386 OE2 GLU A 32 -1.783 10.335 -9.869 1.00 0.00 O ATOM 0 H GLU A 32 -2.904 13.285 -5.031 1.00 0.00 H new ATOM 0 HA GLU A 32 -3.306 13.241 -7.966 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -2.049 11.248 -6.843 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -3.601 10.844 -6.137 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -3.377 9.536 -8.122 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -4.577 10.768 -8.457 1.00 0.00 H new ATOM 393 N LYS A 33 -5.821 12.779 -7.720 1.00 0.00 N ATOM 394 CA LYS A 33 -7.267 12.888 -7.575 1.00 0.00 C ATOM 395 C LYS A 33 -7.874 11.549 -7.167 1.00 0.00 C ATOM 396 O LYS A 33 -8.806 11.057 -7.802 1.00 0.00 O ATOM 397 CB LYS A 33 -7.898 13.371 -8.883 1.00 0.00 C ATOM 398 CG LYS A 33 -7.345 14.700 -9.372 1.00 0.00 C ATOM 399 CD LYS A 33 -8.281 15.356 -10.374 1.00 0.00 C ATOM 400 CE LYS A 33 -8.325 16.864 -10.189 1.00 0.00 C ATOM 401 NZ LYS A 33 -6.962 17.451 -10.087 1.00 0.00 N ATOM 0 H LYS A 33 -5.509 12.552 -8.664 1.00 0.00 H new ATOM 0 HA LYS A 33 -7.475 13.616 -6.790 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -7.740 12.616 -9.653 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -8.975 13.464 -8.744 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -7.193 15.367 -8.523 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.370 14.543 -9.832 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -7.954 15.122 -11.387 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -9.284 14.945 -10.260 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -8.853 17.317 -11.028 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -8.891 17.103 -9.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -6.994 18.452 -10.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -6.624 17.375 -9.106 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -6.314 16.936 -10.717 1.00 0.00 H new ATOM 415 N SER A 34 -7.335 10.962 -6.103 1.00 0.00 N ATOM 416 CA SER A 34 -7.820 9.678 -5.613 1.00 0.00 C ATOM 417 C SER A 34 -7.558 9.527 -4.118 1.00 0.00 C ATOM 418 O SER A 34 -6.421 9.638 -3.662 1.00 0.00 O ATOM 419 CB SER A 34 -7.152 8.533 -6.376 1.00 0.00 C ATOM 420 OG SER A 34 -7.667 8.428 -7.693 1.00 0.00 O ATOM 0 H SER A 34 -6.563 11.355 -5.565 1.00 0.00 H new ATOM 0 HA SER A 34 -8.897 9.640 -5.779 1.00 0.00 H new ATOM 0 HB2 SER A 34 -6.075 8.698 -6.415 1.00 0.00 H new ATOM 0 HB3 SER A 34 -7.312 7.595 -5.844 1.00 0.00 H new ATOM 0 HG SER A 34 -8.239 9.201 -7.883 1.00 0.00 H new ATOM 426 N ASP A 35 -8.620 9.262 -3.363 1.00 0.00 N ATOM 427 CA ASP A 35 -8.509 9.082 -1.919 1.00 0.00 C ATOM 428 C ASP A 35 -8.352 7.603 -1.577 1.00 0.00 C ATOM 429 O ASP A 35 -8.759 7.158 -0.504 1.00 0.00 O ATOM 430 CB ASP A 35 -9.746 9.647 -1.218 1.00 0.00 C ATOM 431 CG ASP A 35 -9.938 11.127 -1.488 1.00 0.00 C ATOM 432 OD1 ASP A 35 -9.328 11.945 -0.767 1.00 0.00 O ATOM 433 OD2 ASP A 35 -10.697 11.467 -2.419 1.00 0.00 O ATOM 0 H ASP A 35 -9.568 9.167 -3.727 1.00 0.00 H new ATOM 0 HA ASP A 35 -7.627 9.620 -1.572 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -10.629 9.102 -1.551 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -9.657 9.485 -0.144 1.00 0.00 H new ATOM 438 N PHE A 36 -7.778 6.845 -2.505 1.00 0.00 N ATOM 439 CA PHE A 36 -7.582 5.415 -2.318 1.00 0.00 C ATOM 440 C PHE A 36 -6.171 5.079 -1.886 1.00 0.00 C ATOM 441 O PHE A 36 -5.935 4.021 -1.305 1.00 0.00 O ATOM 442 CB PHE A 36 -7.943 4.672 -3.607 1.00 0.00 C ATOM 443 CG PHE A 36 -6.791 4.478 -4.548 1.00 0.00 C ATOM 444 CD1 PHE A 36 -6.002 5.547 -4.942 1.00 0.00 C ATOM 445 CD2 PHE A 36 -6.489 3.218 -5.021 1.00 0.00 C ATOM 446 CE1 PHE A 36 -4.933 5.354 -5.796 1.00 0.00 C ATOM 447 CE2 PHE A 36 -5.422 3.018 -5.869 1.00 0.00 C ATOM 448 CZ PHE A 36 -4.643 4.085 -6.257 1.00 0.00 C ATOM 0 H PHE A 36 -7.439 7.201 -3.399 1.00 0.00 H new ATOM 0 HA PHE A 36 -8.242 5.092 -1.513 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -8.354 3.696 -3.348 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -8.730 5.223 -4.122 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -6.225 6.539 -4.578 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -7.097 2.377 -4.723 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.326 6.193 -6.102 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -5.197 2.025 -6.229 1.00 0.00 H new ATOM 0 HZ PHE A 36 -3.806 3.930 -6.921 1.00 0.00 H new ATOM 458 N CYS A 37 -5.234 5.975 -2.134 1.00 0.00 N ATOM 459 CA CYS A 37 -3.860 5.734 -1.730 1.00 0.00 C ATOM 460 C CYS A 37 -3.765 5.512 -0.223 1.00 0.00 C ATOM 461 O CYS A 37 -2.681 5.270 0.308 1.00 0.00 O ATOM 462 CB CYS A 37 -2.963 6.896 -2.154 1.00 0.00 C ATOM 463 SG CYS A 37 -3.160 7.389 -3.898 1.00 0.00 S ATOM 0 H CYS A 37 -5.394 6.865 -2.606 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.516 4.829 -2.230 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.175 7.756 -1.518 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.923 6.620 -1.981 1.00 0.00 H new ATOM 468 N GLN A 38 -4.905 5.568 0.460 1.00 0.00 N ATOM 469 CA GLN A 38 -4.940 5.342 1.892 1.00 0.00 C ATOM 470 C GLN A 38 -5.209 3.872 2.174 1.00 0.00 C ATOM 471 O GLN A 38 -5.052 3.405 3.301 1.00 0.00 O ATOM 472 CB GLN A 38 -6.017 6.210 2.549 1.00 0.00 C ATOM 473 CG GLN A 38 -6.515 7.343 1.667 1.00 0.00 C ATOM 474 CD GLN A 38 -7.500 8.249 2.379 1.00 0.00 C ATOM 475 OE1 GLN A 38 -8.039 7.896 3.429 1.00 0.00 O ATOM 476 NE2 GLN A 38 -7.742 9.425 1.810 1.00 0.00 N ATOM 0 H GLN A 38 -5.813 5.768 0.041 1.00 0.00 H new ATOM 0 HA GLN A 38 -3.973 5.617 2.313 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -6.862 5.578 2.824 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -5.619 6.630 3.473 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -5.665 7.934 1.327 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -6.989 6.925 0.779 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -7.273 9.677 0.940 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -8.397 10.076 2.243 1.00 0.00 H new ATOM 485 N ASN A 39 -5.608 3.145 1.134 1.00 0.00 N ATOM 486 CA ASN A 39 -5.891 1.721 1.271 1.00 0.00 C ATOM 487 C ASN A 39 -4.602 0.915 1.193 1.00 0.00 C ATOM 488 O ASN A 39 -4.420 -0.069 1.908 1.00 0.00 O ATOM 489 CB ASN A 39 -6.865 1.260 0.188 1.00 0.00 C ATOM 490 CG ASN A 39 -7.844 0.219 0.695 1.00 0.00 C ATOM 491 OD1 ASN A 39 -8.551 0.439 1.677 1.00 0.00 O ATOM 492 ND2 ASN A 39 -7.888 -0.926 0.024 1.00 0.00 N ATOM 0 H ASN A 39 -5.742 3.516 0.193 1.00 0.00 H new ATOM 0 HA ASN A 39 -6.351 1.555 2.245 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -7.417 2.120 -0.190 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -6.303 0.848 -0.651 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -8.526 -1.665 0.318 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -7.283 -1.066 -0.785 1.00 0.00 H new ATOM 499 N CYS A 40 -3.716 1.353 0.314 1.00 0.00 N ATOM 500 CA CYS A 40 -2.431 0.699 0.116 1.00 0.00 C ATOM 501 C CYS A 40 -1.610 0.696 1.406 1.00 0.00 C ATOM 502 O CYS A 40 -1.614 1.671 2.156 1.00 0.00 O ATOM 503 CB CYS A 40 -1.661 1.399 -1.009 1.00 0.00 C ATOM 504 SG CYS A 40 -0.941 3.011 -0.556 1.00 0.00 S ATOM 0 H CYS A 40 -3.865 2.168 -0.281 1.00 0.00 H new ATOM 0 HA CYS A 40 -2.611 -0.339 -0.166 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -0.860 0.741 -1.346 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -2.333 1.542 -1.855 1.00 0.00 H new ATOM 509 N PRO A 41 -0.893 -0.409 1.681 1.00 0.00 N ATOM 510 CA PRO A 41 -0.068 -0.534 2.887 1.00 0.00 C ATOM 511 C PRO A 41 1.193 0.321 2.820 1.00 0.00 C ATOM 512 O PRO A 41 2.198 -0.083 2.234 1.00 0.00 O ATOM 513 CB PRO A 41 0.295 -2.019 2.913 1.00 0.00 C ATOM 514 CG PRO A 41 0.254 -2.441 1.486 1.00 0.00 C ATOM 515 CD PRO A 41 -0.832 -1.622 0.842 1.00 0.00 C ATOM 0 HA PRO A 41 -0.595 -0.193 3.778 1.00 0.00 H new ATOM 0 HB2 PRO A 41 1.283 -2.178 3.345 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -0.412 -2.589 3.515 1.00 0.00 H new ATOM 0 HG2 PRO A 41 1.214 -2.267 1.000 1.00 0.00 H new ATOM 0 HG3 PRO A 41 0.042 -3.507 1.400 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -0.593 -1.382 -0.194 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -1.784 -2.153 0.834 1.00 0.00 H new ATOM 523 N SER A 42 1.133 1.503 3.423 1.00 0.00 N ATOM 524 CA SER A 42 2.273 2.413 3.434 1.00 0.00 C ATOM 525 C SER A 42 3.257 2.036 4.538 1.00 0.00 C ATOM 526 O SER A 42 4.462 2.252 4.408 1.00 0.00 O ATOM 527 CB SER A 42 1.800 3.855 3.625 1.00 0.00 C ATOM 528 OG SER A 42 2.565 4.752 2.838 1.00 0.00 O ATOM 0 H SER A 42 0.308 1.854 3.910 1.00 0.00 H new ATOM 0 HA SER A 42 2.782 2.331 2.474 1.00 0.00 H new ATOM 0 HB2 SER A 42 0.747 3.935 3.353 1.00 0.00 H new ATOM 0 HB3 SER A 42 1.879 4.131 4.677 1.00 0.00 H new ATOM 0 HG SER A 42 2.242 5.667 2.977 1.00 0.00 H new ATOM 534 N LYS A 43 2.734 1.473 5.621 1.00 0.00 N ATOM 535 CA LYS A 43 3.564 1.064 6.749 1.00 0.00 C ATOM 536 C LYS A 43 3.442 -0.436 6.995 1.00 0.00 C ATOM 537 O LYS A 43 2.792 -1.149 6.231 1.00 0.00 O ATOM 538 CB LYS A 43 3.163 1.836 8.008 1.00 0.00 C ATOM 539 CG LYS A 43 4.018 3.066 8.267 1.00 0.00 C ATOM 540 CD LYS A 43 3.525 3.842 9.477 1.00 0.00 C ATOM 541 CE LYS A 43 4.516 4.917 9.891 1.00 0.00 C ATOM 542 NZ LYS A 43 4.339 5.317 11.314 1.00 0.00 N ATOM 0 H LYS A 43 1.738 1.289 5.742 1.00 0.00 H new ATOM 0 HA LYS A 43 4.603 1.291 6.509 1.00 0.00 H new ATOM 0 HB2 LYS A 43 2.120 2.141 7.920 1.00 0.00 H new ATOM 0 HB3 LYS A 43 3.229 1.170 8.869 1.00 0.00 H new ATOM 0 HG2 LYS A 43 5.053 2.764 8.424 1.00 0.00 H new ATOM 0 HG3 LYS A 43 4.004 3.712 7.389 1.00 0.00 H new ATOM 0 HD2 LYS A 43 2.563 4.301 9.249 1.00 0.00 H new ATOM 0 HD3 LYS A 43 3.362 3.156 10.309 1.00 0.00 H new ATOM 0 HE2 LYS A 43 5.532 4.552 9.740 1.00 0.00 H new ATOM 0 HE3 LYS A 43 4.393 5.790 9.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 5.034 6.052 11.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 3.378 5.689 11.453 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 4.482 4.489 11.928 1.00 0.00 H new ATOM 556 N THR A 44 4.071 -0.908 8.067 1.00 0.00 N ATOM 557 CA THR A 44 4.032 -2.324 8.413 1.00 0.00 C ATOM 558 C THR A 44 3.334 -2.536 9.753 1.00 0.00 C ATOM 559 O THR A 44 3.979 -2.567 10.801 1.00 0.00 O ATOM 560 CB THR A 44 5.448 -2.897 8.466 1.00 0.00 C ATOM 561 OG1 THR A 44 6.317 -2.026 9.168 1.00 0.00 O ATOM 562 CG2 THR A 44 6.047 -3.138 7.097 1.00 0.00 C ATOM 0 H THR A 44 4.613 -0.331 8.710 1.00 0.00 H new ATOM 0 HA THR A 44 3.466 -2.846 7.641 1.00 0.00 H new ATOM 0 HB THR A 44 5.353 -3.855 8.978 1.00 0.00 H new ATOM 0 HG1 THR A 44 5.919 -1.795 10.033 1.00 0.00 H new ATOM 0 HG21 THR A 44 7.052 -3.545 7.206 1.00 0.00 H new ATOM 0 HG22 THR A 44 5.427 -3.846 6.548 1.00 0.00 H new ATOM 0 HG23 THR A 44 6.094 -2.197 6.550 1.00 0.00 H new ATOM 570 N GLU A 45 2.014 -2.679 9.709 1.00 0.00 N ATOM 571 CA GLU A 45 1.227 -2.887 10.920 1.00 0.00 C ATOM 572 C GLU A 45 1.352 -1.694 11.861 1.00 0.00 C ATOM 573 O GLU A 45 2.435 -1.397 12.366 1.00 0.00 O ATOM 574 CB GLU A 45 1.677 -4.165 11.633 1.00 0.00 C ATOM 575 CG GLU A 45 0.526 -4.993 12.180 1.00 0.00 C ATOM 576 CD GLU A 45 0.333 -6.295 11.426 1.00 0.00 C ATOM 577 OE1 GLU A 45 1.342 -6.870 10.968 1.00 0.00 O ATOM 578 OE2 GLU A 45 -0.828 -6.737 11.292 1.00 0.00 O ATOM 0 H GLU A 45 1.466 -2.655 8.849 1.00 0.00 H new ATOM 0 HA GLU A 45 0.181 -2.990 10.631 1.00 0.00 H new ATOM 0 HB2 GLU A 45 2.254 -4.775 10.938 1.00 0.00 H new ATOM 0 HB3 GLU A 45 2.344 -3.898 12.453 1.00 0.00 H new ATOM 0 HG2 GLU A 45 0.708 -5.211 13.232 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -0.393 -4.409 12.130 1.00 0.00 H new ATOM 585 N GLN A 46 0.235 -1.011 12.094 1.00 0.00 N ATOM 586 CA GLN A 46 0.218 0.151 12.975 1.00 0.00 C ATOM 587 C GLN A 46 0.688 -0.218 14.381 1.00 0.00 C ATOM 588 O GLN A 46 1.692 0.303 14.865 1.00 0.00 O ATOM 589 CB GLN A 46 -1.188 0.756 13.030 1.00 0.00 C ATOM 590 CG GLN A 46 -1.289 2.122 12.370 1.00 0.00 C ATOM 591 CD GLN A 46 -1.933 2.061 10.999 1.00 0.00 C ATOM 592 OE1 GLN A 46 -1.887 1.032 10.325 1.00 0.00 O ATOM 593 NE2 GLN A 46 -2.537 3.165 10.579 1.00 0.00 N ATOM 0 H GLN A 46 -0.670 -1.243 11.685 1.00 0.00 H new ATOM 0 HA GLN A 46 0.907 0.892 12.570 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -1.887 0.075 12.545 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -1.497 0.841 14.072 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -1.867 2.789 13.010 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -0.292 2.553 12.280 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -2.551 3.995 11.171 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -2.988 3.183 9.664 1.00 0.00 H new ATOM 602 N PRO A 47 -0.036 -1.127 15.052 1.00 0.00 N ATOM 603 CA PRO A 47 0.309 -1.569 16.407 1.00 0.00 C ATOM 604 C PRO A 47 1.625 -2.339 16.447 1.00 0.00 C ATOM 605 O PRO A 47 1.639 -3.567 16.375 1.00 0.00 O ATOM 606 CB PRO A 47 -0.858 -2.483 16.795 1.00 0.00 C ATOM 607 CG PRO A 47 -1.441 -2.933 15.500 1.00 0.00 C ATOM 608 CD PRO A 47 -1.244 -1.794 14.541 1.00 0.00 C ATOM 0 HA PRO A 47 0.450 -0.727 17.085 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -0.515 -3.330 17.389 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -1.595 -1.949 17.396 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -0.946 -3.835 15.141 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -2.499 -3.172 15.610 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -1.107 -2.148 13.519 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -2.102 -1.122 14.533 1.00 0.00 H new ATOM 616 N ASP A 48 2.728 -1.607 16.562 1.00 0.00 N ATOM 617 CA ASP A 48 4.050 -2.220 16.611 1.00 0.00 C ATOM 618 C ASP A 48 5.060 -1.282 17.268 1.00 0.00 C ATOM 619 O ASP A 48 6.176 -1.114 16.775 1.00 0.00 O ATOM 620 CB ASP A 48 4.516 -2.590 15.201 1.00 0.00 C ATOM 621 CG ASP A 48 5.206 -3.940 15.157 1.00 0.00 C ATOM 622 OD1 ASP A 48 5.654 -4.413 16.222 1.00 0.00 O ATOM 623 OD2 ASP A 48 5.297 -4.523 14.056 1.00 0.00 O ATOM 0 H ASP A 48 2.733 -0.589 16.623 1.00 0.00 H new ATOM 0 HA ASP A 48 3.982 -3.127 17.211 1.00 0.00 H new ATOM 0 HB2 ASP A 48 3.658 -2.601 14.529 1.00 0.00 H new ATOM 0 HB3 ASP A 48 5.199 -1.824 14.834 1.00 0.00 H new ATOM 628 N PHE A 49 4.657 -0.673 18.382 1.00 0.00 N ATOM 629 CA PHE A 49 5.517 0.252 19.118 1.00 0.00 C ATOM 630 C PHE A 49 6.250 1.206 18.173 1.00 0.00 C ATOM 631 O PHE A 49 7.480 1.219 18.119 1.00 0.00 O ATOM 632 CB PHE A 49 6.526 -0.517 19.978 1.00 0.00 C ATOM 633 CG PHE A 49 7.221 -1.634 19.250 1.00 0.00 C ATOM 634 CD1 PHE A 49 6.660 -2.901 19.205 1.00 0.00 C ATOM 635 CD2 PHE A 49 8.432 -1.417 18.613 1.00 0.00 C ATOM 636 CE1 PHE A 49 7.296 -3.930 18.536 1.00 0.00 C ATOM 637 CE2 PHE A 49 9.073 -2.443 17.944 1.00 0.00 C ATOM 638 CZ PHE A 49 8.503 -3.701 17.906 1.00 0.00 C ATOM 0 H PHE A 49 3.734 -0.805 18.797 1.00 0.00 H new ATOM 0 HA PHE A 49 4.878 0.847 19.770 1.00 0.00 H new ATOM 0 HB2 PHE A 49 7.275 0.181 20.353 1.00 0.00 H new ATOM 0 HB3 PHE A 49 6.010 -0.928 20.846 1.00 0.00 H new ATOM 0 HD1 PHE A 49 5.717 -3.086 19.697 1.00 0.00 H new ATOM 0 HD2 PHE A 49 8.880 -0.435 18.639 1.00 0.00 H new ATOM 0 HE1 PHE A 49 6.849 -4.913 18.506 1.00 0.00 H new ATOM 0 HE2 PHE A 49 10.017 -2.262 17.452 1.00 0.00 H new ATOM 0 HZ PHE A 49 9.001 -4.505 17.384 1.00 0.00 H new ATOM 648 N PRO A 50 5.498 2.021 17.412 1.00 0.00 N ATOM 649 CA PRO A 50 6.079 2.979 16.468 1.00 0.00 C ATOM 650 C PRO A 50 6.767 4.143 17.174 1.00 0.00 C ATOM 651 O PRO A 50 6.159 4.830 17.995 1.00 0.00 O ATOM 652 CB PRO A 50 4.869 3.475 15.674 1.00 0.00 C ATOM 653 CG PRO A 50 3.714 3.295 16.596 1.00 0.00 C ATOM 654 CD PRO A 50 4.023 2.071 17.414 1.00 0.00 C ATOM 0 HA PRO A 50 6.853 2.524 15.850 1.00 0.00 H new ATOM 0 HB2 PRO A 50 4.986 4.519 15.385 1.00 0.00 H new ATOM 0 HB3 PRO A 50 4.736 2.903 14.756 1.00 0.00 H new ATOM 0 HG2 PRO A 50 3.585 4.169 17.235 1.00 0.00 H new ATOM 0 HG3 PRO A 50 2.786 3.168 16.039 1.00 0.00 H new ATOM 0 HD2 PRO A 50 3.625 2.153 18.426 1.00 0.00 H new ATOM 0 HD3 PRO A 50 3.590 1.173 16.973 1.00 0.00 H new ATOM 662 N TRP A 51 8.038 4.359 16.849 1.00 0.00 N ATOM 663 CA TRP A 51 8.810 5.441 17.453 1.00 0.00 C ATOM 664 C TRP A 51 9.440 6.328 16.393 1.00 0.00 C ATOM 665 O TRP A 51 10.402 7.050 16.647 1.00 0.00 O ATOM 666 CB TRP A 51 9.895 4.869 18.345 1.00 0.00 C ATOM 667 CG TRP A 51 10.156 5.684 19.574 1.00 0.00 C ATOM 668 CD1 TRP A 51 10.691 6.940 19.626 1.00 0.00 C ATOM 669 CD2 TRP A 51 9.898 5.301 20.929 1.00 0.00 C ATOM 670 NE1 TRP A 51 10.779 7.360 20.931 1.00 0.00 N ATOM 671 CE2 TRP A 51 10.298 6.372 21.749 1.00 0.00 C ATOM 672 CE3 TRP A 51 9.364 4.156 21.528 1.00 0.00 C ATOM 673 CZ2 TRP A 51 10.182 6.332 23.137 1.00 0.00 C ATOM 674 CZ3 TRP A 51 9.249 4.117 22.906 1.00 0.00 C ATOM 675 CH2 TRP A 51 9.656 5.199 23.696 1.00 0.00 C ATOM 0 H TRP A 51 8.555 3.800 16.171 1.00 0.00 H new ATOM 0 HA TRP A 51 8.127 6.048 18.047 1.00 0.00 H new ATOM 0 HB2 TRP A 51 9.613 3.859 18.643 1.00 0.00 H new ATOM 0 HB3 TRP A 51 10.818 4.786 17.772 1.00 0.00 H new ATOM 0 HD1 TRP A 51 10.999 7.518 18.767 1.00 0.00 H new ATOM 0 HE1 TRP A 51 11.143 8.261 21.241 1.00 0.00 H new ATOM 0 HE3 TRP A 51 9.047 3.317 20.926 1.00 0.00 H new ATOM 0 HZ2 TRP A 51 10.496 7.165 23.749 1.00 0.00 H new ATOM 0 HZ3 TRP A 51 8.839 3.238 23.380 1.00 0.00 H new ATOM 0 HH2 TRP A 51 9.553 5.138 24.769 1.00 0.00 H new ATOM 686 N ILE A 52 8.878 6.255 15.210 1.00 0.00 N ATOM 687 CA ILE A 52 9.354 7.036 14.074 1.00 0.00 C ATOM 688 C ILE A 52 8.802 8.457 14.116 1.00 0.00 C ATOM 689 O ILE A 52 7.829 8.776 13.431 1.00 0.00 O ATOM 690 CB ILE A 52 8.960 6.381 12.737 1.00 0.00 C ATOM 691 CG1 ILE A 52 9.323 4.895 12.744 1.00 0.00 C ATOM 692 CG2 ILE A 52 9.640 7.093 11.577 1.00 0.00 C ATOM 693 CD1 ILE A 52 10.795 4.635 12.978 1.00 0.00 C ATOM 0 H ILE A 52 8.079 5.657 15.000 1.00 0.00 H new ATOM 0 HA ILE A 52 10.441 7.069 14.145 1.00 0.00 H new ATOM 0 HB ILE A 52 7.881 6.471 12.610 1.00 0.00 H new ATOM 0 HG12 ILE A 52 8.745 4.392 13.519 1.00 0.00 H new ATOM 0 HG13 ILE A 52 9.031 4.453 11.791 1.00 0.00 H new ATOM 0 HG21 ILE A 52 9.351 6.618 10.639 1.00 0.00 H new ATOM 0 HG22 ILE A 52 9.335 8.139 11.563 1.00 0.00 H new ATOM 0 HG23 ILE A 52 10.722 7.032 11.697 1.00 0.00 H new ATOM 0 HD11 ILE A 52 10.980 3.561 12.970 1.00 0.00 H new ATOM 0 HD12 ILE A 52 11.378 5.110 12.189 1.00 0.00 H new ATOM 0 HD13 ILE A 52 11.088 5.047 13.944 1.00 0.00 H new ATOM 705 N TRP A 53 9.429 9.307 14.923 1.00 0.00 N ATOM 706 CA TRP A 53 9.000 10.695 15.053 1.00 0.00 C ATOM 707 C TRP A 53 10.090 11.647 14.570 1.00 0.00 C ATOM 708 O TRP A 53 10.848 12.196 15.371 1.00 0.00 O ATOM 709 CB TRP A 53 8.642 11.005 16.508 1.00 0.00 C ATOM 710 CG TRP A 53 7.173 10.912 16.791 1.00 0.00 C ATOM 711 CD1 TRP A 53 6.391 9.798 16.700 1.00 0.00 C ATOM 712 CD2 TRP A 53 6.312 11.976 17.212 1.00 0.00 C ATOM 713 NE1 TRP A 53 5.094 10.104 17.038 1.00 0.00 N ATOM 714 CE2 TRP A 53 5.020 11.434 17.356 1.00 0.00 C ATOM 715 CE3 TRP A 53 6.507 13.334 17.481 1.00 0.00 C ATOM 716 CZ2 TRP A 53 3.932 12.204 17.757 1.00 0.00 C ATOM 717 CZ3 TRP A 53 5.426 14.095 17.879 1.00 0.00 C ATOM 718 CH2 TRP A 53 4.152 13.530 18.015 1.00 0.00 C ATOM 0 H TRP A 53 10.235 9.059 15.496 1.00 0.00 H new ATOM 0 HA TRP A 53 8.116 10.838 14.431 1.00 0.00 H new ATOM 0 HB2 TRP A 53 9.175 10.314 17.161 1.00 0.00 H new ATOM 0 HB3 TRP A 53 8.989 12.008 16.754 1.00 0.00 H new ATOM 0 HD1 TRP A 53 6.740 8.819 16.406 1.00 0.00 H new ATOM 0 HE1 TRP A 53 4.314 9.447 17.050 1.00 0.00 H new ATOM 0 HE3 TRP A 53 7.485 13.780 17.379 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 2.948 11.770 17.861 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 5.566 15.145 18.089 1.00 0.00 H new ATOM 0 HH2 TRP A 53 3.327 14.152 18.329 1.00 0.00 H new ATOM 729 N VAL A 54 10.162 11.840 13.256 1.00 0.00 N ATOM 730 CA VAL A 54 11.158 12.725 12.669 1.00 0.00 C ATOM 731 C VAL A 54 10.672 14.171 12.661 1.00 0.00 C ATOM 732 O VAL A 54 9.853 14.514 11.780 1.00 0.00 O ATOM 733 CB VAL A 54 11.503 12.305 11.227 1.00 0.00 C ATOM 734 CG1 VAL A 54 12.682 13.110 10.702 1.00 0.00 C ATOM 735 CG2 VAL A 54 11.797 10.813 11.163 1.00 0.00 C ATOM 0 H VAL A 54 9.542 11.395 12.579 1.00 0.00 H new ATOM 0 HA VAL A 54 12.053 12.647 13.287 1.00 0.00 H new ATOM 0 HB VAL A 54 10.641 12.512 10.592 1.00 0.00 H new ATOM 0 HG11 VAL A 54 12.910 12.799 9.683 1.00 0.00 H new ATOM 0 HG12 VAL A 54 12.431 14.171 10.710 1.00 0.00 H new ATOM 0 HG13 VAL A 54 13.551 12.938 11.337 1.00 0.00 H new ATOM 0 HG21 VAL A 54 12.039 10.533 10.138 1.00 0.00 H new ATOM 0 HG22 VAL A 54 12.642 10.581 11.811 1.00 0.00 H new ATOM 0 HG23 VAL A 54 10.921 10.255 11.494 1.00 0.00 H new TER 745 VAL A 54