USER MOD reduce.3.24.130724 H: found=0, std=0, add=614, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 612 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 Set 1.1: A 5 TYR OH : rot 43:sc= 0.756 USER MOD Set 1.2: A 65 TYR OH : rot 165:sc= 0 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 160:sc= -0.0611 (180deg=-0.372) USER MOD Single : A 3 GLN :FLIP amide:sc= 0 F(o=-0.75,f=0) USER MOD Single : A 6 TYR OH : rot 15:sc= -4.25! USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00539) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 TYR OH : rot 19:sc= 1.25 USER MOD Single : A 25 LYS NZ :NH3+ 148:sc= -0.339 (180deg=-2.18!) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 HIS :FLIP no HD1:sc= -6.84! C(o=-8.7!,f=-6.8!) USER MOD Single : A 36 ASN : amide:sc= -1.33 K(o=-1.3,f=-2!) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ -145:sc= -0.0819 (180deg=-0.685) USER MOD Single : A 47 LYS NZ :NH3+ 170:sc= -1.29 (180deg=-1.62) USER MOD Single : A 50 LYS NZ :NH3+ -141:sc= 0 (180deg=-0.553) USER MOD Single : A 53 TYR OH : rot -111:sc= -5.74! USER MOD Single : A 57 THR OG1 : rot -45:sc= 0.403! USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 60 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 GLN :FLIP amide:sc= 0.398 F(o=-1.5,f=0.4) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 HIS :FLIP no HD1:sc= 0.0361 F(o=-1.1,f=0.036) USER MOD Single : A 75 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 70.665 -13.980 0.000 1.00 0.00 N ATOM 2 CA ALA A 1 70.867 -12.532 0.299 1.00 0.00 C ATOM 3 C ALA A 1 69.819 -12.044 1.302 1.00 0.00 C ATOM 4 O ALA A 1 68.640 -11.998 1.011 1.00 0.00 O ATOM 5 CB ALA A 1 70.700 -11.820 -1.044 1.00 0.00 C ATOM 0 H1 ALA A 1 71.383 -14.297 -0.682 1.00 0.00 H new ATOM 0 H2 ALA A 1 70.753 -14.531 0.877 1.00 0.00 H new ATOM 0 H3 ALA A 1 69.717 -14.122 -0.404 1.00 0.00 H new ATOM 0 HA ALA A 1 71.843 -12.337 0.743 1.00 0.00 H new ATOM 0 HB1 ALA A 1 70.835 -10.747 -0.906 1.00 0.00 H new ATOM 0 HB2 ALA A 1 71.445 -12.192 -1.748 1.00 0.00 H new ATOM 0 HB3 ALA A 1 69.702 -12.013 -1.436 1.00 0.00 H new ATOM 13 N LYS A 2 70.241 -11.677 2.482 1.00 0.00 N ATOM 14 CA LYS A 2 69.271 -11.191 3.505 1.00 0.00 C ATOM 15 C LYS A 2 68.940 -9.716 3.260 1.00 0.00 C ATOM 16 O LYS A 2 69.804 -8.863 3.290 1.00 0.00 O ATOM 17 CB LYS A 2 69.989 -11.364 4.845 1.00 0.00 C ATOM 18 CG LYS A 2 68.965 -11.687 5.936 1.00 0.00 C ATOM 19 CD LYS A 2 68.827 -10.488 6.878 1.00 0.00 C ATOM 20 CE LYS A 2 69.744 -10.682 8.087 1.00 0.00 C ATOM 21 NZ LYS A 2 71.034 -10.048 7.699 1.00 0.00 N ATOM 0 H LYS A 2 71.216 -11.693 2.782 1.00 0.00 H new ATOM 0 HA LYS A 2 68.329 -11.738 3.474 1.00 0.00 H new ATOM 0 HB2 LYS A 2 70.725 -12.165 4.774 1.00 0.00 H new ATOM 0 HB3 LYS A 2 70.532 -10.453 5.099 1.00 0.00 H new ATOM 0 HG2 LYS A 2 68.000 -11.922 5.486 1.00 0.00 H new ATOM 0 HG3 LYS A 2 69.279 -12.568 6.495 1.00 0.00 H new ATOM 0 HD2 LYS A 2 69.088 -9.568 6.354 1.00 0.00 H new ATOM 0 HD3 LYS A 2 67.792 -10.386 7.205 1.00 0.00 H new ATOM 0 HE2 LYS A 2 69.326 -10.213 8.978 1.00 0.00 H new ATOM 0 HE3 LYS A 2 69.877 -11.739 8.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 71.587 -9.835 8.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 71.572 -10.699 7.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 70.845 -9.167 7.180 1.00 0.00 H new ATOM 35 N GLN A 3 67.694 -9.410 3.019 1.00 0.00 N ATOM 36 CA GLN A 3 67.312 -7.990 2.770 1.00 0.00 C ATOM 37 C GLN A 3 65.787 -7.856 2.695 1.00 0.00 C ATOM 38 O GLN A 3 65.094 -8.762 2.279 1.00 0.00 O ATOM 39 CB GLN A 3 67.948 -7.644 1.423 1.00 0.00 C ATOM 40 CG GLN A 3 67.459 -8.630 0.361 1.00 0.00 C ATOM 41 CD GLN A 3 68.243 -8.415 -0.934 1.00 0.00 C ATOM 42 OE1 GLN A 3 68.754 -7.240 -1.186 1.00 0.00 O flip ATOM 43 NE2 GLN A 3 68.393 -9.324 -1.725 1.00 0.00 N flip ATOM 0 H GLN A 3 66.926 -10.080 2.984 1.00 0.00 H new ATOM 0 HA GLN A 3 67.649 -7.325 3.565 1.00 0.00 H new ATOM 0 HB2 GLN A 3 67.687 -6.625 1.136 1.00 0.00 H new ATOM 0 HB3 GLN A 3 69.034 -7.685 1.500 1.00 0.00 H new ATOM 0 HG2 GLN A 3 67.590 -9.654 0.712 1.00 0.00 H new ATOM 0 HG3 GLN A 3 66.393 -8.488 0.181 1.00 0.00 H new ATOM 0 HE21 GLN A 3 67.994 -10.242 -1.529 1.00 0.00 H new ATOM 0 HE22 GLN A 3 68.918 -9.170 -2.586 1.00 0.00 H new ATOM 52 N ASP A 4 65.263 -6.730 3.099 1.00 0.00 N ATOM 53 CA ASP A 4 63.779 -6.538 3.055 1.00 0.00 C ATOM 54 C ASP A 4 63.441 -5.066 3.000 1.00 0.00 C ATOM 55 O ASP A 4 63.643 -4.338 3.932 1.00 0.00 O ATOM 56 CB ASP A 4 63.199 -7.165 4.338 1.00 0.00 C ATOM 57 CG ASP A 4 64.306 -7.774 5.211 1.00 0.00 C ATOM 58 OD1 ASP A 4 65.216 -7.046 5.573 1.00 0.00 O ATOM 59 OD2 ASP A 4 64.221 -8.956 5.502 1.00 0.00 O ATOM 0 H ASP A 4 65.794 -5.936 3.457 1.00 0.00 H new ATOM 0 HA ASP A 4 63.358 -7.010 2.167 1.00 0.00 H new ATOM 0 HB2 ASP A 4 62.662 -6.405 4.906 1.00 0.00 H new ATOM 0 HB3 ASP A 4 62.476 -7.936 4.074 1.00 0.00 H new ATOM 64 N TYR A 5 62.926 -4.645 1.892 1.00 0.00 N ATOM 65 CA TYR A 5 62.542 -3.208 1.721 1.00 0.00 C ATOM 66 C TYR A 5 61.939 -2.652 3.013 1.00 0.00 C ATOM 67 O TYR A 5 62.478 -1.738 3.603 1.00 0.00 O ATOM 68 CB TYR A 5 61.536 -3.131 0.566 1.00 0.00 C ATOM 69 CG TYR A 5 61.285 -4.486 -0.029 1.00 0.00 C ATOM 70 CD1 TYR A 5 60.410 -5.372 0.593 1.00 0.00 C ATOM 71 CD2 TYR A 5 61.964 -4.857 -1.191 1.00 0.00 C ATOM 72 CE1 TYR A 5 60.204 -6.643 0.045 1.00 0.00 C ATOM 73 CE2 TYR A 5 61.762 -6.124 -1.743 1.00 0.00 C ATOM 74 CZ TYR A 5 60.879 -7.020 -1.126 1.00 0.00 C ATOM 75 OH TYR A 5 60.676 -8.272 -1.668 1.00 0.00 O ATOM 0 H TYR A 5 62.748 -5.235 1.079 1.00 0.00 H new ATOM 0 HA TYR A 5 63.420 -2.604 1.494 1.00 0.00 H new ATOM 0 HB2 TYR A 5 60.597 -2.710 0.926 1.00 0.00 H new ATOM 0 HB3 TYR A 5 61.913 -2.458 -0.204 1.00 0.00 H new ATOM 0 HD1 TYR A 5 59.892 -5.080 1.495 1.00 0.00 H new ATOM 0 HD2 TYR A 5 62.645 -4.165 -1.663 1.00 0.00 H new ATOM 0 HE1 TYR A 5 59.525 -7.334 0.523 1.00 0.00 H new ATOM 0 HE2 TYR A 5 62.285 -6.412 -2.643 1.00 0.00 H new ATOM 0 HH TYR A 5 59.721 -8.490 -1.640 1.00 0.00 H new ATOM 85 N TYR A 6 60.843 -3.190 3.479 1.00 0.00 N ATOM 86 CA TYR A 6 60.271 -2.662 4.749 1.00 0.00 C ATOM 87 C TYR A 6 61.399 -2.548 5.766 1.00 0.00 C ATOM 88 O TYR A 6 61.413 -1.675 6.611 1.00 0.00 O ATOM 89 CB TYR A 6 59.211 -3.663 5.172 1.00 0.00 C ATOM 90 CG TYR A 6 57.935 -3.330 4.436 1.00 0.00 C ATOM 91 CD1 TYR A 6 57.157 -2.246 4.857 1.00 0.00 C ATOM 92 CD2 TYR A 6 57.534 -4.095 3.335 1.00 0.00 C ATOM 93 CE1 TYR A 6 55.977 -1.927 4.179 1.00 0.00 C ATOM 94 CE2 TYR A 6 56.351 -3.775 2.655 1.00 0.00 C ATOM 95 CZ TYR A 6 55.574 -2.690 3.079 1.00 0.00 C ATOM 96 OH TYR A 6 54.411 -2.368 2.416 1.00 0.00 O ATOM 0 H TYR A 6 60.329 -3.957 3.045 1.00 0.00 H new ATOM 0 HA TYR A 6 59.822 -1.674 4.650 1.00 0.00 H new ATOM 0 HB2 TYR A 6 59.531 -4.679 4.939 1.00 0.00 H new ATOM 0 HB3 TYR A 6 59.052 -3.618 6.249 1.00 0.00 H new ATOM 0 HD1 TYR A 6 57.468 -1.656 5.706 1.00 0.00 H new ATOM 0 HD2 TYR A 6 58.135 -4.931 3.010 1.00 0.00 H new ATOM 0 HE1 TYR A 6 55.376 -1.091 4.505 1.00 0.00 H new ATOM 0 HE2 TYR A 6 56.039 -4.364 1.805 1.00 0.00 H new ATOM 0 HH TYR A 6 54.124 -1.468 2.677 1.00 0.00 H new ATOM 106 N GLU A 7 62.379 -3.399 5.640 1.00 0.00 N ATOM 107 CA GLU A 7 63.561 -3.325 6.537 1.00 0.00 C ATOM 108 C GLU A 7 64.587 -2.374 5.904 1.00 0.00 C ATOM 109 O GLU A 7 65.326 -1.692 6.584 1.00 0.00 O ATOM 110 CB GLU A 7 64.106 -4.751 6.606 1.00 0.00 C ATOM 111 CG GLU A 7 64.643 -5.024 8.012 1.00 0.00 C ATOM 112 CD GLU A 7 65.855 -5.953 7.923 1.00 0.00 C ATOM 113 OE1 GLU A 7 66.620 -5.808 6.984 1.00 0.00 O ATOM 114 OE2 GLU A 7 65.998 -6.793 8.796 1.00 0.00 O ATOM 0 H GLU A 7 62.410 -4.148 4.948 1.00 0.00 H new ATOM 0 HA GLU A 7 63.326 -2.952 7.534 1.00 0.00 H new ATOM 0 HB2 GLU A 7 63.319 -5.465 6.361 1.00 0.00 H new ATOM 0 HB3 GLU A 7 64.899 -4.885 5.870 1.00 0.00 H new ATOM 0 HG2 GLU A 7 64.924 -4.087 8.494 1.00 0.00 H new ATOM 0 HG3 GLU A 7 63.867 -5.479 8.627 1.00 0.00 H new ATOM 121 N ILE A 8 64.620 -2.326 4.590 1.00 0.00 N ATOM 122 CA ILE A 8 65.574 -1.423 3.889 1.00 0.00 C ATOM 123 C ILE A 8 65.427 -0.013 4.448 1.00 0.00 C ATOM 124 O ILE A 8 66.388 0.674 4.726 1.00 0.00 O ATOM 125 CB ILE A 8 65.160 -1.450 2.424 1.00 0.00 C ATOM 126 CG1 ILE A 8 65.575 -2.791 1.802 1.00 0.00 C ATOM 127 CG2 ILE A 8 65.846 -0.309 1.677 1.00 0.00 C ATOM 128 CD1 ILE A 8 67.090 -2.838 1.626 1.00 0.00 C ATOM 0 H ILE A 8 64.021 -2.879 3.976 1.00 0.00 H new ATOM 0 HA ILE A 8 66.611 -1.732 4.017 1.00 0.00 H new ATOM 0 HB ILE A 8 64.079 -1.332 2.350 1.00 0.00 H new ATOM 0 HG12 ILE A 8 65.249 -3.613 2.439 1.00 0.00 H new ATOM 0 HG13 ILE A 8 65.084 -2.921 0.837 1.00 0.00 H new ATOM 0 HG21 ILE A 8 65.549 -0.330 0.629 1.00 0.00 H new ATOM 0 HG22 ILE A 8 65.553 0.643 2.119 1.00 0.00 H new ATOM 0 HG23 ILE A 8 66.927 -0.425 1.750 1.00 0.00 H new ATOM 0 HD11 ILE A 8 67.376 -3.793 1.184 1.00 0.00 H new ATOM 0 HD12 ILE A 8 67.406 -2.026 0.971 1.00 0.00 H new ATOM 0 HD13 ILE A 8 67.573 -2.729 2.597 1.00 0.00 H new ATOM 140 N LEU A 9 64.206 0.404 4.625 1.00 0.00 N ATOM 141 CA LEU A 9 63.930 1.752 5.183 1.00 0.00 C ATOM 142 C LEU A 9 63.919 1.661 6.712 1.00 0.00 C ATOM 143 O LEU A 9 63.512 2.571 7.405 1.00 0.00 O ATOM 144 CB LEU A 9 62.552 2.077 4.622 1.00 0.00 C ATOM 145 CG LEU A 9 62.634 2.035 3.101 1.00 0.00 C ATOM 146 CD1 LEU A 9 61.229 2.063 2.511 1.00 0.00 C ATOM 147 CD2 LEU A 9 63.428 3.244 2.599 1.00 0.00 C ATOM 0 H LEU A 9 63.375 -0.143 4.402 1.00 0.00 H new ATOM 0 HA LEU A 9 64.665 2.515 4.926 1.00 0.00 H new ATOM 0 HB2 LEU A 9 61.816 1.359 4.983 1.00 0.00 H new ATOM 0 HB3 LEU A 9 62.228 3.062 4.958 1.00 0.00 H new ATOM 0 HG LEU A 9 63.135 1.118 2.790 1.00 0.00 H new ATOM 0 HD11 LEU A 9 61.291 2.033 1.423 1.00 0.00 H new ATOM 0 HD12 LEU A 9 60.668 1.199 2.867 1.00 0.00 H new ATOM 0 HD13 LEU A 9 60.723 2.977 2.821 1.00 0.00 H new ATOM 0 HD21 LEU A 9 63.487 3.214 1.511 1.00 0.00 H new ATOM 0 HD22 LEU A 9 62.929 4.162 2.910 1.00 0.00 H new ATOM 0 HD23 LEU A 9 64.434 3.218 3.018 1.00 0.00 H new ATOM 159 N GLY A 10 64.379 0.553 7.238 1.00 0.00 N ATOM 160 CA GLY A 10 64.417 0.375 8.715 1.00 0.00 C ATOM 161 C GLY A 10 62.999 0.381 9.278 1.00 0.00 C ATOM 162 O GLY A 10 62.775 0.779 10.405 1.00 0.00 O ATOM 0 H GLY A 10 64.731 -0.239 6.700 1.00 0.00 H new ATOM 0 HA2 GLY A 10 64.912 -0.564 8.964 1.00 0.00 H new ATOM 0 HA3 GLY A 10 65.002 1.174 9.171 1.00 0.00 H new ATOM 166 N VAL A 11 62.031 -0.047 8.512 1.00 0.00 N ATOM 167 CA VAL A 11 60.634 -0.040 9.038 1.00 0.00 C ATOM 168 C VAL A 11 60.097 -1.459 9.184 1.00 0.00 C ATOM 169 O VAL A 11 60.771 -2.431 8.906 1.00 0.00 O ATOM 170 CB VAL A 11 59.763 0.709 8.021 1.00 0.00 C ATOM 171 CG1 VAL A 11 59.031 1.842 8.723 1.00 0.00 C ATOM 172 CG2 VAL A 11 60.585 1.290 6.876 1.00 0.00 C ATOM 0 H VAL A 11 62.143 -0.396 7.560 1.00 0.00 H new ATOM 0 HA VAL A 11 60.617 0.437 10.018 1.00 0.00 H new ATOM 0 HB VAL A 11 59.059 -0.009 7.601 1.00 0.00 H new ATOM 0 HG11 VAL A 11 58.411 2.376 8.003 1.00 0.00 H new ATOM 0 HG12 VAL A 11 58.400 1.434 9.512 1.00 0.00 H new ATOM 0 HG13 VAL A 11 59.756 2.530 9.158 1.00 0.00 H new ATOM 0 HG21 VAL A 11 59.925 1.811 6.182 1.00 0.00 H new ATOM 0 HG22 VAL A 11 61.319 1.991 7.274 1.00 0.00 H new ATOM 0 HG23 VAL A 11 61.100 0.484 6.352 1.00 0.00 H new ATOM 182 N SER A 12 58.868 -1.572 9.603 1.00 0.00 N ATOM 183 CA SER A 12 58.247 -2.911 9.758 1.00 0.00 C ATOM 184 C SER A 12 57.616 -3.344 8.442 1.00 0.00 C ATOM 185 O SER A 12 57.158 -2.529 7.667 1.00 0.00 O ATOM 186 CB SER A 12 57.178 -2.730 10.834 1.00 0.00 C ATOM 187 OG SER A 12 57.762 -2.121 11.978 1.00 0.00 O ATOM 0 H SER A 12 58.265 -0.786 9.846 1.00 0.00 H new ATOM 0 HA SER A 12 58.971 -3.677 10.033 1.00 0.00 H new ATOM 0 HB2 SER A 12 56.364 -2.112 10.454 1.00 0.00 H new ATOM 0 HB3 SER A 12 56.747 -3.695 11.101 1.00 0.00 H new ATOM 0 HG SER A 12 57.078 -2.002 12.670 1.00 0.00 H new ATOM 193 N LYS A 13 57.572 -4.622 8.183 1.00 0.00 N ATOM 194 CA LYS A 13 56.948 -5.083 6.919 1.00 0.00 C ATOM 195 C LYS A 13 55.572 -4.445 6.790 1.00 0.00 C ATOM 196 O LYS A 13 55.023 -4.325 5.712 1.00 0.00 O ATOM 197 CB LYS A 13 56.856 -6.594 7.035 1.00 0.00 C ATOM 198 CG LYS A 13 56.065 -6.974 8.291 1.00 0.00 C ATOM 199 CD LYS A 13 55.041 -8.059 7.949 1.00 0.00 C ATOM 200 CE LYS A 13 54.247 -8.421 9.207 1.00 0.00 C ATOM 201 NZ LYS A 13 54.046 -9.895 9.127 1.00 0.00 N ATOM 0 H LYS A 13 57.938 -5.358 8.787 1.00 0.00 H new ATOM 0 HA LYS A 13 57.519 -4.805 6.033 1.00 0.00 H new ATOM 0 HB2 LYS A 13 56.371 -7.006 6.150 1.00 0.00 H new ATOM 0 HB3 LYS A 13 57.856 -7.025 7.080 1.00 0.00 H new ATOM 0 HG2 LYS A 13 56.744 -7.332 9.065 1.00 0.00 H new ATOM 0 HG3 LYS A 13 55.558 -6.096 8.693 1.00 0.00 H new ATOM 0 HD2 LYS A 13 54.367 -7.706 7.169 1.00 0.00 H new ATOM 0 HD3 LYS A 13 55.547 -8.942 7.558 1.00 0.00 H new ATOM 0 HE2 LYS A 13 54.792 -8.146 10.110 1.00 0.00 H new ATOM 0 HE3 LYS A 13 53.293 -7.894 9.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 53.465 -10.210 9.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 53.564 -10.132 8.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 54.969 -10.373 9.159 1.00 0.00 H new ATOM 215 N THR A 14 55.023 -4.017 7.890 1.00 0.00 N ATOM 216 CA THR A 14 53.693 -3.362 7.862 1.00 0.00 C ATOM 217 C THR A 14 53.862 -1.869 8.157 1.00 0.00 C ATOM 218 O THR A 14 52.927 -1.197 8.536 1.00 0.00 O ATOM 219 CB THR A 14 52.884 -4.054 8.965 1.00 0.00 C ATOM 220 OG1 THR A 14 53.195 -3.466 10.219 1.00 0.00 O ATOM 221 CG2 THR A 14 53.229 -5.546 8.996 1.00 0.00 C ATOM 0 H THR A 14 55.445 -4.095 8.815 1.00 0.00 H new ATOM 0 HA THR A 14 53.195 -3.447 6.896 1.00 0.00 H new ATOM 0 HB THR A 14 51.819 -3.935 8.763 1.00 0.00 H new ATOM 0 HG1 THR A 14 52.677 -3.907 10.924 1.00 0.00 H new ATOM 0 HG21 THR A 14 52.653 -6.036 9.781 1.00 0.00 H new ATOM 0 HG22 THR A 14 52.987 -5.996 8.033 1.00 0.00 H new ATOM 0 HG23 THR A 14 54.293 -5.669 9.196 1.00 0.00 H new ATOM 229 N ALA A 15 55.063 -1.358 7.995 1.00 0.00 N ATOM 230 CA ALA A 15 55.333 0.081 8.255 1.00 0.00 C ATOM 231 C ALA A 15 54.346 0.999 7.511 1.00 0.00 C ATOM 232 O ALA A 15 53.156 0.770 7.470 1.00 0.00 O ATOM 233 CB ALA A 15 56.740 0.268 7.714 1.00 0.00 C ATOM 0 H ALA A 15 55.875 -1.893 7.688 1.00 0.00 H new ATOM 0 HA ALA A 15 55.225 0.339 9.309 1.00 0.00 H new ATOM 0 HB1 ALA A 15 57.049 1.304 7.853 1.00 0.00 H new ATOM 0 HB2 ALA A 15 57.426 -0.390 8.248 1.00 0.00 H new ATOM 0 HB3 ALA A 15 56.757 0.024 6.652 1.00 0.00 H new ATOM 239 N GLU A 16 54.849 2.049 6.928 1.00 0.00 N ATOM 240 CA GLU A 16 53.981 3.006 6.187 1.00 0.00 C ATOM 241 C GLU A 16 54.852 3.885 5.283 1.00 0.00 C ATOM 242 O GLU A 16 55.829 4.462 5.716 1.00 0.00 O ATOM 243 CB GLU A 16 53.303 3.852 7.267 1.00 0.00 C ATOM 244 CG GLU A 16 51.870 3.356 7.482 1.00 0.00 C ATOM 245 CD GLU A 16 50.879 4.396 6.952 1.00 0.00 C ATOM 246 OE1 GLU A 16 51.189 5.574 7.025 1.00 0.00 O ATOM 247 OE2 GLU A 16 49.825 3.995 6.484 1.00 0.00 O ATOM 0 H GLU A 16 55.840 2.289 6.933 1.00 0.00 H new ATOM 0 HA GLU A 16 53.249 2.506 5.553 1.00 0.00 H new ATOM 0 HB2 GLU A 16 53.864 3.789 8.199 1.00 0.00 H new ATOM 0 HB3 GLU A 16 53.295 4.901 6.970 1.00 0.00 H new ATOM 0 HG2 GLU A 16 51.723 2.405 6.969 1.00 0.00 H new ATOM 0 HG3 GLU A 16 51.692 3.177 8.542 1.00 0.00 H new ATOM 254 N GLU A 17 54.507 3.972 4.031 1.00 0.00 N ATOM 255 CA GLU A 17 55.306 4.793 3.068 1.00 0.00 C ATOM 256 C GLU A 17 55.892 6.050 3.731 1.00 0.00 C ATOM 257 O GLU A 17 57.037 6.383 3.526 1.00 0.00 O ATOM 258 CB GLU A 17 54.313 5.185 1.972 1.00 0.00 C ATOM 259 CG GLU A 17 53.062 5.805 2.601 1.00 0.00 C ATOM 260 CD GLU A 17 51.830 5.392 1.795 1.00 0.00 C ATOM 261 OE1 GLU A 17 51.646 5.927 0.714 1.00 0.00 O ATOM 262 OE2 GLU A 17 51.090 4.547 2.271 1.00 0.00 O ATOM 0 H GLU A 17 53.696 3.505 3.624 1.00 0.00 H new ATOM 0 HA GLU A 17 56.160 4.233 2.686 1.00 0.00 H new ATOM 0 HB2 GLU A 17 54.776 5.895 1.286 1.00 0.00 H new ATOM 0 HB3 GLU A 17 54.040 4.308 1.386 1.00 0.00 H new ATOM 0 HG2 GLU A 17 52.961 5.476 3.635 1.00 0.00 H new ATOM 0 HG3 GLU A 17 53.151 6.891 2.619 1.00 0.00 H new ATOM 269 N ARG A 18 55.110 6.756 4.503 1.00 0.00 N ATOM 270 CA ARG A 18 55.618 8.009 5.159 1.00 0.00 C ATOM 271 C ARG A 18 56.909 7.760 5.953 1.00 0.00 C ATOM 272 O ARG A 18 57.857 8.515 5.867 1.00 0.00 O ATOM 273 CB ARG A 18 54.488 8.451 6.092 1.00 0.00 C ATOM 274 CG ARG A 18 53.909 7.236 6.828 1.00 0.00 C ATOM 275 CD ARG A 18 54.102 7.414 8.336 1.00 0.00 C ATOM 276 NE ARG A 18 52.733 7.648 8.873 1.00 0.00 N ATOM 277 CZ ARG A 18 52.486 7.447 10.140 1.00 0.00 C ATOM 278 NH1 ARG A 18 52.471 6.232 10.616 1.00 0.00 N ATOM 279 NH2 ARG A 18 52.254 8.460 10.928 1.00 0.00 N ATOM 0 H ARG A 18 54.139 6.524 4.712 1.00 0.00 H new ATOM 0 HA ARG A 18 55.871 8.768 4.419 1.00 0.00 H new ATOM 0 HB2 ARG A 18 54.864 9.178 6.812 1.00 0.00 H new ATOM 0 HB3 ARG A 18 53.705 8.946 5.518 1.00 0.00 H new ATOM 0 HG2 ARG A 18 52.849 7.128 6.596 1.00 0.00 H new ATOM 0 HG3 ARG A 18 54.403 6.324 6.492 1.00 0.00 H new ATOM 0 HD2 ARG A 18 54.556 6.530 8.783 1.00 0.00 H new ATOM 0 HD3 ARG A 18 54.761 8.255 8.553 1.00 0.00 H new ATOM 0 HE ARG A 18 51.989 7.965 8.252 1.00 0.00 H new ATOM 0 HH11 ARG A 18 52.652 5.440 9.999 1.00 0.00 H new ATOM 0 HH12 ARG A 18 52.278 6.074 11.605 1.00 0.00 H new ATOM 0 HH21 ARG A 18 52.265 9.409 10.555 1.00 0.00 H new ATOM 0 HH22 ARG A 18 52.061 8.303 11.917 1.00 0.00 H new ATOM 293 N GLU A 19 56.958 6.709 6.711 1.00 0.00 N ATOM 294 CA GLU A 19 58.175 6.395 7.486 1.00 0.00 C ATOM 295 C GLU A 19 59.116 5.621 6.575 1.00 0.00 C ATOM 296 O GLU A 19 60.308 5.545 6.800 1.00 0.00 O ATOM 297 CB GLU A 19 57.691 5.530 8.652 1.00 0.00 C ATOM 298 CG GLU A 19 56.840 4.366 8.135 1.00 0.00 C ATOM 299 CD GLU A 19 56.701 3.310 9.234 1.00 0.00 C ATOM 300 OE1 GLU A 19 57.497 3.334 10.157 1.00 0.00 O ATOM 301 OE2 GLU A 19 55.797 2.496 9.135 1.00 0.00 O ATOM 0 H GLU A 19 56.193 6.045 6.827 1.00 0.00 H new ATOM 0 HA GLU A 19 58.707 7.272 7.854 1.00 0.00 H new ATOM 0 HB2 GLU A 19 58.546 5.145 9.207 1.00 0.00 H new ATOM 0 HB3 GLU A 19 57.107 6.136 9.345 1.00 0.00 H new ATOM 0 HG2 GLU A 19 55.856 4.726 7.835 1.00 0.00 H new ATOM 0 HG3 GLU A 19 57.303 3.928 7.251 1.00 0.00 H new ATOM 308 N ILE A 20 58.576 5.082 5.515 1.00 0.00 N ATOM 309 CA ILE A 20 59.416 4.348 4.540 1.00 0.00 C ATOM 310 C ILE A 20 60.159 5.396 3.720 1.00 0.00 C ATOM 311 O ILE A 20 61.368 5.375 3.602 1.00 0.00 O ATOM 312 CB ILE A 20 58.410 3.541 3.694 1.00 0.00 C ATOM 313 CG1 ILE A 20 58.473 2.064 4.100 1.00 0.00 C ATOM 314 CG2 ILE A 20 58.711 3.662 2.188 1.00 0.00 C ATOM 315 CD1 ILE A 20 58.018 1.903 5.546 1.00 0.00 C ATOM 0 H ILE A 20 57.583 5.122 5.286 1.00 0.00 H new ATOM 0 HA ILE A 20 60.158 3.679 4.975 1.00 0.00 H new ATOM 0 HB ILE A 20 57.415 3.946 3.878 1.00 0.00 H new ATOM 0 HG12 ILE A 20 57.839 1.470 3.442 1.00 0.00 H new ATOM 0 HG13 ILE A 20 59.490 1.690 3.986 1.00 0.00 H new ATOM 0 HG21 ILE A 20 57.982 3.081 1.623 1.00 0.00 H new ATOM 0 HG22 ILE A 20 58.652 4.708 1.888 1.00 0.00 H new ATOM 0 HG23 ILE A 20 59.713 3.283 1.986 1.00 0.00 H new ATOM 0 HD11 ILE A 20 58.065 0.851 5.827 1.00 0.00 H new ATOM 0 HD12 ILE A 20 58.670 2.483 6.199 1.00 0.00 H new ATOM 0 HD13 ILE A 20 56.993 2.260 5.647 1.00 0.00 H new ATOM 327 N ARG A 21 59.434 6.337 3.182 1.00 0.00 N ATOM 328 CA ARG A 21 60.095 7.413 2.403 1.00 0.00 C ATOM 329 C ARG A 21 61.032 8.146 3.346 1.00 0.00 C ATOM 330 O ARG A 21 62.120 8.541 2.987 1.00 0.00 O ATOM 331 CB ARG A 21 58.967 8.333 1.923 1.00 0.00 C ATOM 332 CG ARG A 21 58.163 8.840 3.120 1.00 0.00 C ATOM 333 CD ARG A 21 58.820 10.099 3.689 1.00 0.00 C ATOM 334 NE ARG A 21 58.048 11.230 3.105 1.00 0.00 N ATOM 335 CZ ARG A 21 56.819 11.447 3.487 1.00 0.00 C ATOM 336 NH1 ARG A 21 56.525 11.469 4.760 1.00 0.00 N ATOM 337 NH2 ARG A 21 55.884 11.639 2.598 1.00 0.00 N ATOM 0 H ARG A 21 58.418 6.405 3.249 1.00 0.00 H new ATOM 0 HA ARG A 21 60.671 7.048 1.553 1.00 0.00 H new ATOM 0 HB2 ARG A 21 59.383 9.175 1.371 1.00 0.00 H new ATOM 0 HB3 ARG A 21 58.313 7.794 1.237 1.00 0.00 H new ATOM 0 HG2 ARG A 21 57.139 9.058 2.816 1.00 0.00 H new ATOM 0 HG3 ARG A 21 58.110 8.068 3.887 1.00 0.00 H new ATOM 0 HD2 ARG A 21 58.775 10.110 4.778 1.00 0.00 H new ATOM 0 HD3 ARG A 21 59.873 10.155 3.413 1.00 0.00 H new ATOM 0 HE ARG A 21 58.479 11.835 2.406 1.00 0.00 H new ATOM 0 HH11 ARG A 21 57.256 11.317 5.455 1.00 0.00 H new ATOM 0 HH12 ARG A 21 55.565 11.639 5.059 1.00 0.00 H new ATOM 0 HH21 ARG A 21 56.113 11.620 1.604 1.00 0.00 H new ATOM 0 HH22 ARG A 21 54.924 11.809 2.897 1.00 0.00 H new ATOM 351 N LYS A 22 60.600 8.301 4.566 1.00 0.00 N ATOM 352 CA LYS A 22 61.418 8.985 5.598 1.00 0.00 C ATOM 353 C LYS A 22 62.776 8.289 5.763 1.00 0.00 C ATOM 354 O LYS A 22 63.816 8.914 5.711 1.00 0.00 O ATOM 355 CB LYS A 22 60.587 8.846 6.880 1.00 0.00 C ATOM 356 CG LYS A 22 61.476 9.126 8.098 1.00 0.00 C ATOM 357 CD LYS A 22 62.318 10.385 7.852 1.00 0.00 C ATOM 358 CE LYS A 22 61.413 11.619 7.896 1.00 0.00 C ATOM 359 NZ LYS A 22 62.138 12.598 8.752 1.00 0.00 N ATOM 0 H LYS A 22 59.692 7.973 4.896 1.00 0.00 H new ATOM 0 HA LYS A 22 61.633 10.023 5.342 1.00 0.00 H new ATOM 0 HB2 LYS A 22 59.749 9.543 6.860 1.00 0.00 H new ATOM 0 HB3 LYS A 22 60.166 7.843 6.946 1.00 0.00 H new ATOM 0 HG2 LYS A 22 60.859 9.259 8.987 1.00 0.00 H new ATOM 0 HG3 LYS A 22 62.128 8.273 8.287 1.00 0.00 H new ATOM 0 HD2 LYS A 22 63.099 10.466 8.607 1.00 0.00 H new ATOM 0 HD3 LYS A 22 62.816 10.320 6.884 1.00 0.00 H new ATOM 0 HE2 LYS A 22 61.242 12.019 6.897 1.00 0.00 H new ATOM 0 HE3 LYS A 22 60.436 11.377 8.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 61.579 13.472 8.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 62.280 12.193 9.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 63.062 12.815 8.326 1.00 0.00 H new ATOM 373 N ALA A 23 62.767 7.003 5.977 1.00 0.00 N ATOM 374 CA ALA A 23 64.047 6.258 6.163 1.00 0.00 C ATOM 375 C ALA A 23 65.004 6.541 5.010 1.00 0.00 C ATOM 376 O ALA A 23 66.178 6.784 5.209 1.00 0.00 O ATOM 377 CB ALA A 23 63.645 4.789 6.153 1.00 0.00 C ATOM 0 H ALA A 23 61.924 6.431 6.032 1.00 0.00 H new ATOM 0 HA ALA A 23 64.558 6.548 7.081 1.00 0.00 H new ATOM 0 HB1 ALA A 23 64.531 4.168 6.285 1.00 0.00 H new ATOM 0 HB2 ALA A 23 62.944 4.598 6.966 1.00 0.00 H new ATOM 0 HB3 ALA A 23 63.171 4.548 5.201 1.00 0.00 H new ATOM 383 N TYR A 24 64.509 6.528 3.807 1.00 0.00 N ATOM 384 CA TYR A 24 65.381 6.814 2.647 1.00 0.00 C ATOM 385 C TYR A 24 65.716 8.291 2.695 1.00 0.00 C ATOM 386 O TYR A 24 66.854 8.694 2.602 1.00 0.00 O ATOM 387 CB TYR A 24 64.536 6.467 1.419 1.00 0.00 C ATOM 388 CG TYR A 24 65.403 6.490 0.184 1.00 0.00 C ATOM 389 CD1 TYR A 24 66.693 5.946 0.218 1.00 0.00 C ATOM 390 CD2 TYR A 24 64.915 7.061 -0.996 1.00 0.00 C ATOM 391 CE1 TYR A 24 67.493 5.973 -0.930 1.00 0.00 C ATOM 392 CE2 TYR A 24 65.714 7.089 -2.143 1.00 0.00 C ATOM 393 CZ TYR A 24 67.003 6.544 -2.111 1.00 0.00 C ATOM 394 OH TYR A 24 67.791 6.572 -3.244 1.00 0.00 O ATOM 0 H TYR A 24 63.534 6.331 3.580 1.00 0.00 H new ATOM 0 HA TYR A 24 66.315 6.252 2.633 1.00 0.00 H new ATOM 0 HB2 TYR A 24 64.086 5.482 1.541 1.00 0.00 H new ATOM 0 HB3 TYR A 24 63.718 7.180 1.315 1.00 0.00 H new ATOM 0 HD1 TYR A 24 67.070 5.506 1.129 1.00 0.00 H new ATOM 0 HD2 TYR A 24 63.920 7.481 -1.021 1.00 0.00 H new ATOM 0 HE1 TYR A 24 68.488 5.554 -0.905 1.00 0.00 H new ATOM 0 HE2 TYR A 24 65.337 7.531 -3.053 1.00 0.00 H new ATOM 0 HH TYR A 24 68.511 5.912 -3.158 1.00 0.00 H new ATOM 404 N LYS A 25 64.718 9.095 2.894 1.00 0.00 N ATOM 405 CA LYS A 25 64.941 10.552 3.009 1.00 0.00 C ATOM 406 C LYS A 25 66.001 10.813 4.076 1.00 0.00 C ATOM 407 O LYS A 25 66.699 11.808 4.054 1.00 0.00 O ATOM 408 CB LYS A 25 63.590 11.082 3.470 1.00 0.00 C ATOM 409 CG LYS A 25 62.999 12.001 2.399 1.00 0.00 C ATOM 410 CD LYS A 25 61.728 11.365 1.831 1.00 0.00 C ATOM 411 CE LYS A 25 61.284 12.131 0.582 1.00 0.00 C ATOM 412 NZ LYS A 25 62.458 12.087 -0.334 1.00 0.00 N ATOM 0 H LYS A 25 63.746 8.800 2.983 1.00 0.00 H new ATOM 0 HA LYS A 25 65.284 11.018 2.086 1.00 0.00 H new ATOM 0 HB2 LYS A 25 62.911 10.252 3.665 1.00 0.00 H new ATOM 0 HB3 LYS A 25 63.704 11.627 4.407 1.00 0.00 H new ATOM 0 HG2 LYS A 25 62.771 12.977 2.827 1.00 0.00 H new ATOM 0 HG3 LYS A 25 63.725 12.164 1.602 1.00 0.00 H new ATOM 0 HD2 LYS A 25 61.912 10.320 1.583 1.00 0.00 H new ATOM 0 HD3 LYS A 25 60.936 11.380 2.580 1.00 0.00 H new ATOM 0 HE2 LYS A 25 60.409 11.668 0.125 1.00 0.00 H new ATOM 0 HE3 LYS A 25 61.011 13.158 0.825 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 62.128 12.072 -1.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 63.051 12.928 -0.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 63.016 11.230 -0.143 1.00 0.00 H new ATOM 426 N ARG A 26 66.115 9.918 5.018 1.00 0.00 N ATOM 427 CA ARG A 26 67.113 10.090 6.105 1.00 0.00 C ATOM 428 C ARG A 26 68.515 9.723 5.613 1.00 0.00 C ATOM 429 O ARG A 26 69.453 10.481 5.752 1.00 0.00 O ATOM 430 CB ARG A 26 66.662 9.130 7.194 1.00 0.00 C ATOM 431 CG ARG A 26 65.667 9.850 8.098 1.00 0.00 C ATOM 432 CD ARG A 26 65.121 8.870 9.127 1.00 0.00 C ATOM 433 NE ARG A 26 66.327 8.314 9.801 1.00 0.00 N ATOM 434 CZ ARG A 26 66.888 8.974 10.775 1.00 0.00 C ATOM 435 NH1 ARG A 26 66.148 9.578 11.663 1.00 0.00 N ATOM 436 NH2 ARG A 26 68.189 9.032 10.861 1.00 0.00 N ATOM 0 H ARG A 26 65.554 9.069 5.080 1.00 0.00 H new ATOM 0 HA ARG A 26 67.168 11.120 6.457 1.00 0.00 H new ATOM 0 HB2 ARG A 26 66.201 8.247 6.752 1.00 0.00 H new ATOM 0 HB3 ARG A 26 67.519 8.786 7.773 1.00 0.00 H new ATOM 0 HG2 ARG A 26 66.153 10.687 8.599 1.00 0.00 H new ATOM 0 HG3 ARG A 26 64.852 10.263 7.504 1.00 0.00 H new ATOM 0 HD2 ARG A 26 64.465 9.370 9.840 1.00 0.00 H new ATOM 0 HD3 ARG A 26 64.535 8.083 8.652 1.00 0.00 H new ATOM 0 HE ARG A 26 66.713 7.419 9.501 1.00 0.00 H new ATOM 0 HH11 ARG A 26 65.131 9.534 11.595 1.00 0.00 H new ATOM 0 HH12 ARG A 26 66.586 10.095 12.426 1.00 0.00 H new ATOM 0 HH21 ARG A 26 68.768 8.561 10.166 1.00 0.00 H new ATOM 0 HH22 ARG A 26 68.627 9.549 11.624 1.00 0.00 H new ATOM 450 N LEU A 27 68.664 8.563 5.035 1.00 0.00 N ATOM 451 CA LEU A 27 70.000 8.148 4.525 1.00 0.00 C ATOM 452 C LEU A 27 70.260 8.820 3.187 1.00 0.00 C ATOM 453 O LEU A 27 71.364 9.215 2.873 1.00 0.00 O ATOM 454 CB LEU A 27 69.922 6.627 4.364 1.00 0.00 C ATOM 455 CG LEU A 27 69.098 6.257 3.129 1.00 0.00 C ATOM 456 CD1 LEU A 27 69.955 6.394 1.867 1.00 0.00 C ATOM 457 CD2 LEU A 27 68.624 4.808 3.260 1.00 0.00 C ATOM 0 H LEU A 27 67.916 7.884 4.894 1.00 0.00 H new ATOM 0 HA LEU A 27 70.811 8.432 5.196 1.00 0.00 H new ATOM 0 HB2 LEU A 27 70.927 6.214 4.275 1.00 0.00 H new ATOM 0 HB3 LEU A 27 69.473 6.184 5.253 1.00 0.00 H new ATOM 0 HG LEU A 27 68.241 6.926 3.054 1.00 0.00 H new ATOM 0 HD11 LEU A 27 69.360 6.129 0.993 1.00 0.00 H new ATOM 0 HD12 LEU A 27 70.301 7.423 1.772 1.00 0.00 H new ATOM 0 HD13 LEU A 27 70.815 5.728 1.937 1.00 0.00 H new ATOM 0 HD21 LEU A 27 68.036 4.537 2.383 1.00 0.00 H new ATOM 0 HD22 LEU A 27 69.488 4.148 3.336 1.00 0.00 H new ATOM 0 HD23 LEU A 27 68.010 4.706 4.155 1.00 0.00 H new ATOM 469 N ALA A 28 69.237 8.945 2.399 1.00 0.00 N ATOM 470 CA ALA A 28 69.381 9.579 1.073 1.00 0.00 C ATOM 471 C ALA A 28 69.839 11.020 1.246 1.00 0.00 C ATOM 472 O ALA A 28 70.736 11.477 0.568 1.00 0.00 O ATOM 473 CB ALA A 28 67.980 9.495 0.478 1.00 0.00 C ATOM 0 H ALA A 28 68.294 8.629 2.623 1.00 0.00 H new ATOM 0 HA ALA A 28 70.121 9.101 0.431 1.00 0.00 H new ATOM 0 HB1 ALA A 28 67.979 9.943 -0.516 1.00 0.00 H new ATOM 0 HB2 ALA A 28 67.678 8.450 0.405 1.00 0.00 H new ATOM 0 HB3 ALA A 28 67.280 10.032 1.118 1.00 0.00 H new ATOM 479 N MET A 29 69.262 11.734 2.172 1.00 0.00 N ATOM 480 CA MET A 29 69.715 13.131 2.392 1.00 0.00 C ATOM 481 C MET A 29 71.109 13.079 3.017 1.00 0.00 C ATOM 482 O MET A 29 71.905 13.987 2.882 1.00 0.00 O ATOM 483 CB MET A 29 68.700 13.747 3.358 1.00 0.00 C ATOM 484 CG MET A 29 68.927 13.193 4.764 1.00 0.00 C ATOM 485 SD MET A 29 69.901 14.374 5.730 1.00 0.00 S ATOM 486 CE MET A 29 68.513 15.217 6.525 1.00 0.00 C ATOM 0 H MET A 29 68.506 11.414 2.778 1.00 0.00 H new ATOM 0 HA MET A 29 69.773 13.719 1.476 1.00 0.00 H new ATOM 0 HB2 MET A 29 68.801 14.832 3.363 1.00 0.00 H new ATOM 0 HB3 MET A 29 67.686 13.523 3.027 1.00 0.00 H new ATOM 0 HG2 MET A 29 67.970 13.009 5.253 1.00 0.00 H new ATOM 0 HG3 MET A 29 69.446 12.236 4.710 1.00 0.00 H new ATOM 0 HE1 MET A 29 68.891 16.002 7.180 1.00 0.00 H new ATOM 0 HE2 MET A 29 67.871 15.659 5.763 1.00 0.00 H new ATOM 0 HE3 MET A 29 67.939 14.499 7.112 1.00 0.00 H new ATOM 496 N LYS A 30 71.407 11.996 3.688 1.00 0.00 N ATOM 497 CA LYS A 30 72.750 11.845 4.315 1.00 0.00 C ATOM 498 C LYS A 30 73.722 11.221 3.309 1.00 0.00 C ATOM 499 O LYS A 30 74.922 11.251 3.490 1.00 0.00 O ATOM 500 CB LYS A 30 72.529 10.908 5.505 1.00 0.00 C ATOM 501 CG LYS A 30 72.562 11.715 6.806 1.00 0.00 C ATOM 502 CD LYS A 30 71.456 11.220 7.744 1.00 0.00 C ATOM 503 CE LYS A 30 71.798 11.601 9.187 1.00 0.00 C ATOM 504 NZ LYS A 30 70.656 12.443 9.644 1.00 0.00 N ATOM 0 H LYS A 30 70.774 11.208 3.828 1.00 0.00 H new ATOM 0 HA LYS A 30 73.177 12.798 4.627 1.00 0.00 H new ATOM 0 HB2 LYS A 30 71.571 10.397 5.406 1.00 0.00 H new ATOM 0 HB3 LYS A 30 73.300 10.138 5.523 1.00 0.00 H new ATOM 0 HG2 LYS A 30 73.535 11.610 7.287 1.00 0.00 H new ATOM 0 HG3 LYS A 30 72.425 12.775 6.592 1.00 0.00 H new ATOM 0 HD2 LYS A 30 70.500 11.658 7.458 1.00 0.00 H new ATOM 0 HD3 LYS A 30 71.349 10.139 7.658 1.00 0.00 H new ATOM 0 HE2 LYS A 30 71.911 10.716 9.813 1.00 0.00 H new ATOM 0 HE3 LYS A 30 72.738 12.150 9.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 70.818 12.744 10.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 70.577 13.282 9.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 69.775 11.892 9.591 1.00 0.00 H new ATOM 518 N TYR A 31 73.208 10.651 2.248 1.00 0.00 N ATOM 519 CA TYR A 31 74.104 10.021 1.232 1.00 0.00 C ATOM 520 C TYR A 31 73.927 10.680 -0.127 1.00 0.00 C ATOM 521 O TYR A 31 74.441 10.221 -1.127 1.00 0.00 O ATOM 522 CB TYR A 31 73.677 8.563 1.166 1.00 0.00 C ATOM 523 CG TYR A 31 74.468 7.771 2.174 1.00 0.00 C ATOM 524 CD1 TYR A 31 75.862 7.878 2.209 1.00 0.00 C ATOM 525 CD2 TYR A 31 73.806 6.940 3.083 1.00 0.00 C ATOM 526 CE1 TYR A 31 76.596 7.153 3.153 1.00 0.00 C ATOM 527 CE2 TYR A 31 74.538 6.214 4.027 1.00 0.00 C ATOM 528 CZ TYR A 31 75.934 6.320 4.063 1.00 0.00 C ATOM 529 OH TYR A 31 76.656 5.605 4.996 1.00 0.00 O ATOM 0 H TYR A 31 72.211 10.595 2.042 1.00 0.00 H new ATOM 0 HA TYR A 31 75.154 10.130 1.503 1.00 0.00 H new ATOM 0 HB2 TYR A 31 72.610 8.474 1.371 1.00 0.00 H new ATOM 0 HB3 TYR A 31 73.843 8.168 0.164 1.00 0.00 H new ATOM 0 HD1 TYR A 31 76.372 8.521 1.507 1.00 0.00 H new ATOM 0 HD2 TYR A 31 72.729 6.859 3.056 1.00 0.00 H new ATOM 0 HE1 TYR A 31 77.672 7.236 3.180 1.00 0.00 H new ATOM 0 HE2 TYR A 31 74.027 5.571 4.729 1.00 0.00 H new ATOM 0 HH TYR A 31 76.043 5.078 5.550 1.00 0.00 H new ATOM 539 N HIS A 32 73.213 11.753 -0.153 1.00 0.00 N ATOM 540 CA HIS A 32 72.985 12.500 -1.412 1.00 0.00 C ATOM 541 C HIS A 32 74.337 12.901 -2.025 1.00 0.00 C ATOM 542 O HIS A 32 75.295 12.172 -1.867 1.00 0.00 O ATOM 543 CB HIS A 32 72.144 13.661 -0.907 1.00 0.00 C ATOM 544 CG HIS A 32 72.995 14.508 0.000 1.00 0.00 C ATOM 545 ND1 HIS A 32 73.993 14.180 0.887 1.00 0.00 N flip ATOM 546 CD2 HIS A 32 72.869 15.882 0.062 1.00 0.00 C flip ATOM 547 CE1 HIS A 32 74.479 15.336 1.491 1.00 0.00 C flip ATOM 548 NE2 HIS A 32 73.767 16.332 0.958 1.00 0.00 N flip ATOM 0 H HIS A 32 72.763 12.159 0.667 1.00 0.00 H new ATOM 0 HA HIS A 32 72.490 11.963 -2.221 1.00 0.00 H new ATOM 0 HB2 HIS A 32 71.776 14.254 -1.744 1.00 0.00 H new ATOM 0 HB3 HIS A 32 71.271 13.291 -0.370 1.00 0.00 H new ATOM 0 HD2 HIS A 32 72.176 16.486 -0.505 1.00 0.00 H new ATOM 0 HE1 HIS A 32 75.262 15.411 2.231 1.00 0.00 H new ATOM 0 HE2 HIS A 32 73.889 17.315 1.201 1.00 0.00 H new ATOM 556 N PRO A 33 74.426 14.007 -2.721 1.00 0.00 N ATOM 557 CA PRO A 33 75.727 14.360 -3.328 1.00 0.00 C ATOM 558 C PRO A 33 76.758 14.731 -2.258 1.00 0.00 C ATOM 559 O PRO A 33 77.472 15.707 -2.373 1.00 0.00 O ATOM 560 CB PRO A 33 75.396 15.520 -4.260 1.00 0.00 C ATOM 561 CG PRO A 33 74.138 16.108 -3.718 1.00 0.00 C ATOM 562 CD PRO A 33 73.398 15.014 -3.007 1.00 0.00 C ATOM 0 HA PRO A 33 76.186 13.532 -3.867 1.00 0.00 H new ATOM 0 HB2 PRO A 33 76.200 16.255 -4.275 1.00 0.00 H new ATOM 0 HB3 PRO A 33 75.260 15.175 -5.285 1.00 0.00 H new ATOM 0 HG2 PRO A 33 74.361 16.927 -3.034 1.00 0.00 H new ATOM 0 HG3 PRO A 33 73.530 16.521 -4.523 1.00 0.00 H new ATOM 0 HD2 PRO A 33 72.933 15.379 -2.091 1.00 0.00 H new ATOM 0 HD3 PRO A 33 72.601 14.604 -3.628 1.00 0.00 H new ATOM 570 N ASP A 34 76.871 13.915 -1.238 1.00 0.00 N ATOM 571 CA ASP A 34 77.887 14.156 -0.180 1.00 0.00 C ATOM 572 C ASP A 34 79.077 13.259 -0.517 1.00 0.00 C ATOM 573 O ASP A 34 80.223 13.663 -0.480 1.00 0.00 O ATOM 574 CB ASP A 34 77.194 13.745 1.140 1.00 0.00 C ATOM 575 CG ASP A 34 77.968 12.626 1.852 1.00 0.00 C ATOM 576 OD1 ASP A 34 79.143 12.821 2.115 1.00 0.00 O ATOM 577 OD2 ASP A 34 77.370 11.597 2.121 1.00 0.00 O ATOM 0 H ASP A 34 76.294 13.086 -1.097 1.00 0.00 H new ATOM 0 HA ASP A 34 78.244 15.183 -0.100 1.00 0.00 H new ATOM 0 HB2 ASP A 34 77.116 14.611 1.797 1.00 0.00 H new ATOM 0 HB3 ASP A 34 76.178 13.411 0.931 1.00 0.00 H new ATOM 582 N ARG A 35 78.780 12.040 -0.878 1.00 0.00 N ATOM 583 CA ARG A 35 79.836 11.075 -1.262 1.00 0.00 C ATOM 584 C ARG A 35 79.334 10.220 -2.437 1.00 0.00 C ATOM 585 O ARG A 35 80.110 9.751 -3.246 1.00 0.00 O ATOM 586 CB ARG A 35 80.055 10.214 -0.021 1.00 0.00 C ATOM 587 CG ARG A 35 78.739 9.534 0.356 1.00 0.00 C ATOM 588 CD ARG A 35 78.523 8.327 -0.551 1.00 0.00 C ATOM 589 NE ARG A 35 78.519 7.149 0.361 1.00 0.00 N ATOM 590 CZ ARG A 35 79.565 6.366 0.420 1.00 0.00 C ATOM 591 NH1 ARG A 35 80.247 6.107 -0.663 1.00 0.00 N ATOM 592 NH2 ARG A 35 79.927 5.843 1.560 1.00 0.00 N ATOM 0 H ARG A 35 77.830 11.671 -0.922 1.00 0.00 H new ATOM 0 HA ARG A 35 80.760 11.558 -1.580 1.00 0.00 H new ATOM 0 HB2 ARG A 35 80.823 9.465 -0.214 1.00 0.00 H new ATOM 0 HB3 ARG A 35 80.410 10.829 0.806 1.00 0.00 H new ATOM 0 HG2 ARG A 35 78.763 9.220 1.400 1.00 0.00 H new ATOM 0 HG3 ARG A 35 77.911 10.235 0.253 1.00 0.00 H new ATOM 0 HD2 ARG A 35 77.582 8.407 -1.095 1.00 0.00 H new ATOM 0 HD3 ARG A 35 79.316 8.246 -1.295 1.00 0.00 H new ATOM 0 HE ARG A 35 77.701 6.953 0.939 1.00 0.00 H new ATOM 0 HH11 ARG A 35 79.964 6.515 -1.554 1.00 0.00 H new ATOM 0 HH12 ARG A 35 81.063 5.497 -0.618 1.00 0.00 H new ATOM 0 HH21 ARG A 35 79.394 6.045 2.406 1.00 0.00 H new ATOM 0 HH22 ARG A 35 80.743 5.232 1.605 1.00 0.00 H new ATOM 606 N ASN A 36 78.037 10.006 -2.540 1.00 0.00 N ATOM 607 CA ASN A 36 77.510 9.179 -3.660 1.00 0.00 C ATOM 608 C ASN A 36 78.118 9.650 -4.975 1.00 0.00 C ATOM 609 O ASN A 36 78.293 8.886 -5.904 1.00 0.00 O ATOM 610 CB ASN A 36 76.002 9.417 -3.648 1.00 0.00 C ATOM 611 CG ASN A 36 75.286 8.138 -3.208 1.00 0.00 C ATOM 612 OD1 ASN A 36 75.812 7.053 -3.354 1.00 0.00 O ATOM 613 ND2 ASN A 36 74.100 8.222 -2.672 1.00 0.00 N ATOM 0 H ASN A 36 77.333 10.369 -1.898 1.00 0.00 H new ATOM 0 HA ASN A 36 77.753 8.122 -3.553 1.00 0.00 H new ATOM 0 HB2 ASN A 36 75.758 10.235 -2.970 1.00 0.00 H new ATOM 0 HB3 ASN A 36 75.662 9.714 -4.640 1.00 0.00 H new ATOM 0 HD21 ASN A 36 73.613 7.376 -2.375 1.00 0.00 H new ATOM 0 HD22 ASN A 36 73.659 9.134 -2.550 1.00 0.00 H new ATOM 620 N GLN A 37 78.450 10.908 -5.058 1.00 0.00 N ATOM 621 CA GLN A 37 79.056 11.433 -6.309 1.00 0.00 C ATOM 622 C GLN A 37 80.368 10.697 -6.593 1.00 0.00 C ATOM 623 O GLN A 37 80.914 10.777 -7.677 1.00 0.00 O ATOM 624 CB GLN A 37 79.311 12.915 -6.033 1.00 0.00 C ATOM 625 CG GLN A 37 77.983 13.612 -5.730 1.00 0.00 C ATOM 626 CD GLN A 37 77.481 14.326 -6.987 1.00 0.00 C ATOM 627 OE1 GLN A 37 77.961 15.387 -7.329 1.00 0.00 O ATOM 628 NE2 GLN A 37 76.526 13.784 -7.692 1.00 0.00 N ATOM 0 H GLN A 37 78.327 11.594 -4.313 1.00 0.00 H new ATOM 0 HA GLN A 37 78.415 11.292 -7.180 1.00 0.00 H new ATOM 0 HB2 GLN A 37 79.994 13.027 -5.191 1.00 0.00 H new ATOM 0 HB3 GLN A 37 79.790 13.380 -6.895 1.00 0.00 H new ATOM 0 HG2 GLN A 37 77.246 12.883 -5.395 1.00 0.00 H new ATOM 0 HG3 GLN A 37 78.113 14.329 -4.919 1.00 0.00 H new ATOM 0 HE21 GLN A 37 76.123 12.892 -7.404 1.00 0.00 H new ATOM 0 HE22 GLN A 37 76.183 14.252 -8.531 1.00 0.00 H new ATOM 637 N GLY A 38 80.875 9.973 -5.629 1.00 0.00 N ATOM 638 CA GLY A 38 82.146 9.227 -5.850 1.00 0.00 C ATOM 639 C GLY A 38 81.934 7.754 -5.498 1.00 0.00 C ATOM 640 O GLY A 38 82.857 7.052 -5.132 1.00 0.00 O ATOM 0 H GLY A 38 80.464 9.867 -4.701 1.00 0.00 H new ATOM 0 HA2 GLY A 38 82.462 9.323 -6.889 1.00 0.00 H new ATOM 0 HA3 GLY A 38 82.941 9.649 -5.235 1.00 0.00 H new ATOM 644 N ASP A 39 80.723 7.279 -5.604 1.00 0.00 N ATOM 645 CA ASP A 39 80.446 5.852 -5.275 1.00 0.00 C ATOM 646 C ASP A 39 79.725 5.167 -6.440 1.00 0.00 C ATOM 647 O ASP A 39 78.630 5.540 -6.812 1.00 0.00 O ATOM 648 CB ASP A 39 79.545 5.900 -4.039 1.00 0.00 C ATOM 649 CG ASP A 39 79.911 4.752 -3.096 1.00 0.00 C ATOM 650 OD1 ASP A 39 81.049 4.318 -3.138 1.00 0.00 O ATOM 651 OD2 ASP A 39 79.044 4.327 -2.350 1.00 0.00 O ATOM 0 H ASP A 39 79.912 7.819 -5.905 1.00 0.00 H new ATOM 0 HA ASP A 39 81.359 5.286 -5.093 1.00 0.00 H new ATOM 0 HB2 ASP A 39 79.661 6.856 -3.528 1.00 0.00 H new ATOM 0 HB3 ASP A 39 78.499 5.822 -4.335 1.00 0.00 H new ATOM 656 N LYS A 40 80.324 4.157 -7.008 1.00 0.00 N ATOM 657 CA LYS A 40 79.673 3.434 -8.134 1.00 0.00 C ATOM 658 C LYS A 40 78.808 2.317 -7.564 1.00 0.00 C ATOM 659 O LYS A 40 78.099 2.532 -6.612 1.00 0.00 O ATOM 660 CB LYS A 40 80.837 2.878 -8.960 1.00 0.00 C ATOM 661 CG LYS A 40 80.413 2.745 -10.423 1.00 0.00 C ATOM 662 CD LYS A 40 81.483 3.367 -11.323 1.00 0.00 C ATOM 663 CE LYS A 40 81.007 3.347 -12.777 1.00 0.00 C ATOM 664 NZ LYS A 40 80.870 4.782 -13.156 1.00 0.00 N ATOM 0 H LYS A 40 81.241 3.800 -6.739 1.00 0.00 H new ATOM 0 HA LYS A 40 79.024 4.063 -8.744 1.00 0.00 H new ATOM 0 HB2 LYS A 40 81.700 3.538 -8.880 1.00 0.00 H new ATOM 0 HB3 LYS A 40 81.141 1.907 -8.570 1.00 0.00 H new ATOM 0 HG2 LYS A 40 80.274 1.695 -10.678 1.00 0.00 H new ATOM 0 HG3 LYS A 40 79.456 3.241 -10.582 1.00 0.00 H new ATOM 0 HD2 LYS A 40 81.685 4.391 -11.010 1.00 0.00 H new ATOM 0 HD3 LYS A 40 82.418 2.815 -11.228 1.00 0.00 H new ATOM 0 HE2 LYS A 40 81.723 2.835 -13.420 1.00 0.00 H new ATOM 0 HE3 LYS A 40 80.058 2.820 -12.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 80.546 4.851 -14.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 80.177 5.241 -12.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 81.791 5.256 -13.060 1.00 0.00 H new ATOM 678 N GLU A 41 78.902 1.136 -8.130 1.00 0.00 N ATOM 679 CA GLU A 41 78.142 -0.073 -7.644 1.00 0.00 C ATOM 680 C GLU A 41 77.246 0.229 -6.438 1.00 0.00 C ATOM 681 O GLU A 41 76.040 0.102 -6.511 1.00 0.00 O ATOM 682 CB GLU A 41 79.237 -1.069 -7.242 1.00 0.00 C ATOM 683 CG GLU A 41 80.529 -0.314 -6.898 1.00 0.00 C ATOM 684 CD GLU A 41 81.616 -1.306 -6.484 1.00 0.00 C ATOM 685 OE1 GLU A 41 81.607 -1.719 -5.336 1.00 0.00 O ATOM 686 OE2 GLU A 41 82.439 -1.638 -7.322 1.00 0.00 O ATOM 0 H GLU A 41 79.495 0.950 -8.939 1.00 0.00 H new ATOM 0 HA GLU A 41 77.469 -0.444 -8.417 1.00 0.00 H new ATOM 0 HB2 GLU A 41 78.909 -1.656 -6.384 1.00 0.00 H new ATOM 0 HB3 GLU A 41 79.421 -1.769 -8.057 1.00 0.00 H new ATOM 0 HG2 GLU A 41 80.862 0.266 -7.759 1.00 0.00 H new ATOM 0 HG3 GLU A 41 80.343 0.394 -6.090 1.00 0.00 H new ATOM 693 N ALA A 42 77.817 0.645 -5.333 1.00 0.00 N ATOM 694 CA ALA A 42 76.977 0.970 -4.147 1.00 0.00 C ATOM 695 C ALA A 42 75.770 1.786 -4.602 1.00 0.00 C ATOM 696 O ALA A 42 74.737 1.796 -3.964 1.00 0.00 O ATOM 697 CB ALA A 42 77.878 1.801 -3.231 1.00 0.00 C ATOM 0 H ALA A 42 78.821 0.772 -5.205 1.00 0.00 H new ATOM 0 HA ALA A 42 76.603 0.083 -3.635 1.00 0.00 H new ATOM 0 HB1 ALA A 42 77.327 2.079 -2.333 1.00 0.00 H new ATOM 0 HB2 ALA A 42 78.754 1.215 -2.952 1.00 0.00 H new ATOM 0 HB3 ALA A 42 78.197 2.702 -3.754 1.00 0.00 H new ATOM 703 N GLU A 43 75.891 2.462 -5.716 1.00 0.00 N ATOM 704 CA GLU A 43 74.741 3.264 -6.222 1.00 0.00 C ATOM 705 C GLU A 43 73.467 2.472 -6.087 1.00 0.00 C ATOM 706 O GLU A 43 72.421 2.989 -5.758 1.00 0.00 O ATOM 707 CB GLU A 43 74.979 3.452 -7.710 1.00 0.00 C ATOM 708 CG GLU A 43 73.768 4.163 -8.322 1.00 0.00 C ATOM 709 CD GLU A 43 74.163 4.781 -9.666 1.00 0.00 C ATOM 710 OE1 GLU A 43 74.867 5.777 -9.655 1.00 0.00 O ATOM 711 OE2 GLU A 43 73.756 4.245 -10.684 1.00 0.00 O ATOM 0 H GLU A 43 76.732 2.492 -6.293 1.00 0.00 H new ATOM 0 HA GLU A 43 74.659 4.202 -5.673 1.00 0.00 H new ATOM 0 HB2 GLU A 43 75.883 4.038 -7.876 1.00 0.00 H new ATOM 0 HB3 GLU A 43 75.132 2.486 -8.192 1.00 0.00 H new ATOM 0 HG2 GLU A 43 72.950 3.456 -8.461 1.00 0.00 H new ATOM 0 HG3 GLU A 43 73.408 4.938 -7.645 1.00 0.00 H new ATOM 718 N ALA A 44 73.538 1.218 -6.399 1.00 0.00 N ATOM 719 CA ALA A 44 72.321 0.404 -6.351 1.00 0.00 C ATOM 720 C ALA A 44 71.740 0.404 -4.947 1.00 0.00 C ATOM 721 O ALA A 44 70.670 0.912 -4.724 1.00 0.00 O ATOM 722 CB ALA A 44 72.744 -1.002 -6.779 1.00 0.00 C ATOM 0 H ALA A 44 74.386 0.728 -6.684 1.00 0.00 H new ATOM 0 HA ALA A 44 71.543 0.794 -7.007 1.00 0.00 H new ATOM 0 HB1 ALA A 44 71.877 -1.663 -6.765 1.00 0.00 H new ATOM 0 HB2 ALA A 44 73.157 -0.967 -7.787 1.00 0.00 H new ATOM 0 HB3 ALA A 44 73.500 -1.380 -6.091 1.00 0.00 H new ATOM 728 N LYS A 45 72.421 -0.154 -3.992 1.00 0.00 N ATOM 729 CA LYS A 45 71.844 -0.152 -2.620 1.00 0.00 C ATOM 730 C LYS A 45 71.294 1.234 -2.292 1.00 0.00 C ATOM 731 O LYS A 45 70.398 1.380 -1.486 1.00 0.00 O ATOM 732 CB LYS A 45 72.978 -0.497 -1.665 1.00 0.00 C ATOM 733 CG LYS A 45 72.462 -0.301 -0.236 1.00 0.00 C ATOM 734 CD LYS A 45 73.542 -0.720 0.764 1.00 0.00 C ATOM 735 CE LYS A 45 73.588 -2.245 0.855 1.00 0.00 C ATOM 736 NZ LYS A 45 74.806 -2.639 0.095 1.00 0.00 N ATOM 0 H LYS A 45 73.331 -0.602 -4.094 1.00 0.00 H new ATOM 0 HA LYS A 45 71.028 -0.870 -2.536 1.00 0.00 H new ATOM 0 HB2 LYS A 45 73.305 -1.526 -1.816 1.00 0.00 H new ATOM 0 HB3 LYS A 45 73.841 0.142 -1.850 1.00 0.00 H new ATOM 0 HG2 LYS A 45 72.191 0.743 -0.077 1.00 0.00 H new ATOM 0 HG3 LYS A 45 71.560 -0.892 -0.081 1.00 0.00 H new ATOM 0 HD2 LYS A 45 74.512 -0.334 0.451 1.00 0.00 H new ATOM 0 HD3 LYS A 45 73.331 -0.293 1.744 1.00 0.00 H new ATOM 0 HE2 LYS A 45 73.645 -2.577 1.892 1.00 0.00 H new ATOM 0 HE3 LYS A 45 72.692 -2.693 0.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 74.634 -3.541 -0.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 75.032 -1.903 -0.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 75.605 -2.748 0.752 1.00 0.00 H new ATOM 750 N PHE A 46 71.819 2.254 -2.916 1.00 0.00 N ATOM 751 CA PHE A 46 71.314 3.626 -2.640 1.00 0.00 C ATOM 752 C PHE A 46 69.964 3.831 -3.328 1.00 0.00 C ATOM 753 O PHE A 46 69.019 4.289 -2.717 1.00 0.00 O ATOM 754 CB PHE A 46 72.375 4.574 -3.201 1.00 0.00 C ATOM 755 CG PHE A 46 73.465 4.760 -2.174 1.00 0.00 C ATOM 756 CD1 PHE A 46 73.152 5.262 -0.905 1.00 0.00 C ATOM 757 CD2 PHE A 46 74.788 4.426 -2.487 1.00 0.00 C ATOM 758 CE1 PHE A 46 74.161 5.429 0.049 1.00 0.00 C ATOM 759 CE2 PHE A 46 75.799 4.595 -1.532 1.00 0.00 C ATOM 760 CZ PHE A 46 75.484 5.097 -0.264 1.00 0.00 C ATOM 0 H PHE A 46 72.572 2.195 -3.601 1.00 0.00 H new ATOM 0 HA PHE A 46 71.155 3.805 -1.577 1.00 0.00 H new ATOM 0 HB2 PHE A 46 72.792 4.168 -4.123 1.00 0.00 H new ATOM 0 HB3 PHE A 46 71.926 5.535 -3.451 1.00 0.00 H new ATOM 0 HD1 PHE A 46 72.132 5.520 -0.663 1.00 0.00 H new ATOM 0 HD2 PHE A 46 75.029 4.038 -3.465 1.00 0.00 H new ATOM 0 HE1 PHE A 46 73.919 5.815 1.028 1.00 0.00 H new ATOM 0 HE2 PHE A 46 76.820 4.338 -1.774 1.00 0.00 H new ATOM 0 HZ PHE A 46 76.262 5.228 0.473 1.00 0.00 H new ATOM 770 N LYS A 47 69.835 3.470 -4.579 1.00 0.00 N ATOM 771 CA LYS A 47 68.503 3.635 -5.228 1.00 0.00 C ATOM 772 C LYS A 47 67.689 2.370 -4.982 1.00 0.00 C ATOM 773 O LYS A 47 66.474 2.378 -5.009 1.00 0.00 O ATOM 774 CB LYS A 47 68.739 3.896 -6.730 1.00 0.00 C ATOM 775 CG LYS A 47 69.711 2.878 -7.342 1.00 0.00 C ATOM 776 CD LYS A 47 69.124 1.471 -7.262 1.00 0.00 C ATOM 777 CE LYS A 47 69.390 0.729 -8.575 1.00 0.00 C ATOM 778 NZ LYS A 47 69.403 -0.714 -8.205 1.00 0.00 N ATOM 0 H LYS A 47 70.573 3.079 -5.165 1.00 0.00 H new ATOM 0 HA LYS A 47 67.944 4.476 -4.817 1.00 0.00 H new ATOM 0 HB2 LYS A 47 67.787 3.853 -7.260 1.00 0.00 H new ATOM 0 HB3 LYS A 47 69.134 4.903 -6.866 1.00 0.00 H new ATOM 0 HG2 LYS A 47 69.913 3.137 -8.381 1.00 0.00 H new ATOM 0 HG3 LYS A 47 70.664 2.912 -6.814 1.00 0.00 H new ATOM 0 HD2 LYS A 47 69.569 0.927 -6.429 1.00 0.00 H new ATOM 0 HD3 LYS A 47 68.052 1.523 -7.073 1.00 0.00 H new ATOM 0 HE2 LYS A 47 68.615 0.941 -9.312 1.00 0.00 H new ATOM 0 HE3 LYS A 47 70.340 1.033 -9.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 69.410 -1.294 -9.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 70.253 -0.921 -7.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 68.555 -0.937 -7.645 1.00 0.00 H new ATOM 792 N GLU A 48 68.360 1.292 -4.691 1.00 0.00 N ATOM 793 CA GLU A 48 67.647 0.029 -4.384 1.00 0.00 C ATOM 794 C GLU A 48 66.618 0.347 -3.322 1.00 0.00 C ATOM 795 O GLU A 48 65.509 -0.151 -3.319 1.00 0.00 O ATOM 796 CB GLU A 48 68.720 -0.892 -3.812 1.00 0.00 C ATOM 797 CG GLU A 48 69.470 -1.578 -4.949 1.00 0.00 C ATOM 798 CD GLU A 48 68.762 -2.883 -5.314 1.00 0.00 C ATOM 799 OE1 GLU A 48 68.783 -3.793 -4.501 1.00 0.00 O ATOM 800 OE2 GLU A 48 68.211 -2.952 -6.400 1.00 0.00 O ATOM 0 H GLU A 48 69.378 1.234 -4.653 1.00 0.00 H new ATOM 0 HA GLU A 48 67.150 -0.423 -5.242 1.00 0.00 H new ATOM 0 HB2 GLU A 48 69.415 -0.319 -3.199 1.00 0.00 H new ATOM 0 HB3 GLU A 48 68.263 -1.639 -3.163 1.00 0.00 H new ATOM 0 HG2 GLU A 48 69.515 -0.921 -5.818 1.00 0.00 H new ATOM 0 HG3 GLU A 48 70.498 -1.781 -4.650 1.00 0.00 H new ATOM 807 N ILE A 49 66.996 1.210 -2.429 1.00 0.00 N ATOM 808 CA ILE A 49 66.072 1.631 -1.352 1.00 0.00 C ATOM 809 C ILE A 49 64.863 2.300 -1.990 1.00 0.00 C ATOM 810 O ILE A 49 63.733 2.108 -1.590 1.00 0.00 O ATOM 811 CB ILE A 49 66.863 2.654 -0.565 1.00 0.00 C ATOM 812 CG1 ILE A 49 68.129 2.000 -0.023 1.00 0.00 C ATOM 813 CG2 ILE A 49 66.016 3.192 0.582 1.00 0.00 C ATOM 814 CD1 ILE A 49 69.244 3.040 0.078 1.00 0.00 C ATOM 0 H ILE A 49 67.918 1.646 -2.400 1.00 0.00 H new ATOM 0 HA ILE A 49 65.722 0.807 -0.730 1.00 0.00 H new ATOM 0 HB ILE A 49 67.137 3.485 -1.215 1.00 0.00 H new ATOM 0 HG12 ILE A 49 67.934 1.565 0.957 1.00 0.00 H new ATOM 0 HG13 ILE A 49 68.437 1.185 -0.677 1.00 0.00 H new ATOM 0 HG21 ILE A 49 66.591 3.928 1.145 1.00 0.00 H new ATOM 0 HG22 ILE A 49 65.118 3.662 0.182 1.00 0.00 H new ATOM 0 HG23 ILE A 49 65.733 2.371 1.241 1.00 0.00 H new ATOM 0 HD11 ILE A 49 70.147 2.569 0.466 1.00 0.00 H new ATOM 0 HD12 ILE A 49 69.446 3.454 -0.910 1.00 0.00 H new ATOM 0 HD13 ILE A 49 68.935 3.840 0.750 1.00 0.00 H new ATOM 826 N LYS A 50 65.120 3.092 -2.999 1.00 0.00 N ATOM 827 CA LYS A 50 64.016 3.800 -3.705 1.00 0.00 C ATOM 828 C LYS A 50 63.099 2.782 -4.390 1.00 0.00 C ATOM 829 O LYS A 50 62.035 3.114 -4.876 1.00 0.00 O ATOM 830 CB LYS A 50 64.706 4.685 -4.741 1.00 0.00 C ATOM 831 CG LYS A 50 63.900 5.971 -4.924 1.00 0.00 C ATOM 832 CD LYS A 50 64.424 6.738 -6.139 1.00 0.00 C ATOM 833 CE LYS A 50 63.989 8.204 -6.041 1.00 0.00 C ATOM 834 NZ LYS A 50 65.130 8.917 -5.397 1.00 0.00 N ATOM 0 H LYS A 50 66.054 3.278 -3.365 1.00 0.00 H new ATOM 0 HA LYS A 50 63.396 4.385 -3.025 1.00 0.00 H new ATOM 0 HB2 LYS A 50 65.720 4.921 -4.417 1.00 0.00 H new ATOM 0 HB3 LYS A 50 64.789 4.156 -5.690 1.00 0.00 H new ATOM 0 HG2 LYS A 50 62.845 5.734 -5.059 1.00 0.00 H new ATOM 0 HG3 LYS A 50 63.976 6.590 -4.030 1.00 0.00 H new ATOM 0 HD2 LYS A 50 65.511 6.672 -6.184 1.00 0.00 H new ATOM 0 HD3 LYS A 50 64.040 6.294 -7.057 1.00 0.00 H new ATOM 0 HE2 LYS A 50 63.775 8.616 -7.027 1.00 0.00 H new ATOM 0 HE3 LYS A 50 63.079 8.305 -5.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 64.764 9.628 -4.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 65.720 8.233 -4.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 65.702 9.387 -6.127 1.00 0.00 H new ATOM 848 N GLU A 51 63.494 1.540 -4.412 1.00 0.00 N ATOM 849 CA GLU A 51 62.641 0.491 -5.035 1.00 0.00 C ATOM 850 C GLU A 51 61.631 -0.006 -4.000 1.00 0.00 C ATOM 851 O GLU A 51 60.488 -0.284 -4.304 1.00 0.00 O ATOM 852 CB GLU A 51 63.610 -0.622 -5.408 1.00 0.00 C ATOM 853 CG GLU A 51 63.064 -1.398 -6.608 1.00 0.00 C ATOM 854 CD GLU A 51 63.959 -1.154 -7.825 1.00 0.00 C ATOM 855 OE1 GLU A 51 63.812 -0.115 -8.445 1.00 0.00 O ATOM 856 OE2 GLU A 51 64.776 -2.012 -8.115 1.00 0.00 O ATOM 0 H GLU A 51 64.375 1.205 -4.023 1.00 0.00 H new ATOM 0 HA GLU A 51 62.082 0.849 -5.900 1.00 0.00 H new ATOM 0 HB2 GLU A 51 64.587 -0.202 -5.648 1.00 0.00 H new ATOM 0 HB3 GLU A 51 63.751 -1.294 -4.561 1.00 0.00 H new ATOM 0 HG2 GLU A 51 63.026 -2.463 -6.379 1.00 0.00 H new ATOM 0 HG3 GLU A 51 62.044 -1.082 -6.825 1.00 0.00 H new ATOM 863 N ALA A 52 62.057 -0.096 -2.770 1.00 0.00 N ATOM 864 CA ALA A 52 61.152 -0.548 -1.674 1.00 0.00 C ATOM 865 C ALA A 52 59.781 0.113 -1.819 1.00 0.00 C ATOM 866 O ALA A 52 58.776 -0.406 -1.376 1.00 0.00 O ATOM 867 CB ALA A 52 61.857 -0.070 -0.404 1.00 0.00 C ATOM 0 H ALA A 52 63.007 0.128 -2.473 1.00 0.00 H new ATOM 0 HA ALA A 52 60.976 -1.624 -1.675 1.00 0.00 H new ATOM 0 HB1 ALA A 52 61.268 -0.355 0.468 1.00 0.00 H new ATOM 0 HB2 ALA A 52 62.844 -0.529 -0.341 1.00 0.00 H new ATOM 0 HB3 ALA A 52 61.962 1.015 -0.432 1.00 0.00 H new ATOM 873 N TYR A 53 59.734 1.250 -2.445 1.00 0.00 N ATOM 874 CA TYR A 53 58.436 1.951 -2.629 1.00 0.00 C ATOM 875 C TYR A 53 57.564 1.171 -3.607 1.00 0.00 C ATOM 876 O TYR A 53 56.366 1.068 -3.443 1.00 0.00 O ATOM 877 CB TYR A 53 58.812 3.321 -3.192 1.00 0.00 C ATOM 878 CG TYR A 53 59.675 4.032 -2.181 1.00 0.00 C ATOM 879 CD1 TYR A 53 61.048 3.800 -2.164 1.00 0.00 C ATOM 880 CD2 TYR A 53 59.103 4.905 -1.253 1.00 0.00 C ATOM 881 CE1 TYR A 53 61.859 4.435 -1.230 1.00 0.00 C ATOM 882 CE2 TYR A 53 59.912 5.545 -0.312 1.00 0.00 C ATOM 883 CZ TYR A 53 61.296 5.310 -0.300 1.00 0.00 C ATOM 884 OH TYR A 53 62.102 5.939 0.625 1.00 0.00 O ATOM 0 H TYR A 53 60.543 1.728 -2.840 1.00 0.00 H new ATOM 0 HA TYR A 53 57.865 2.041 -1.705 1.00 0.00 H new ATOM 0 HB2 TYR A 53 59.347 3.209 -4.135 1.00 0.00 H new ATOM 0 HB3 TYR A 53 57.915 3.904 -3.401 1.00 0.00 H new ATOM 0 HD1 TYR A 53 61.486 3.122 -2.881 1.00 0.00 H new ATOM 0 HD2 TYR A 53 58.038 5.085 -1.263 1.00 0.00 H new ATOM 0 HE1 TYR A 53 62.923 4.251 -1.224 1.00 0.00 H new ATOM 0 HE2 TYR A 53 59.473 6.221 0.407 1.00 0.00 H new ATOM 0 HH TYR A 53 61.909 5.588 1.519 1.00 0.00 H new ATOM 894 N GLU A 54 58.160 0.586 -4.604 1.00 0.00 N ATOM 895 CA GLU A 54 57.353 -0.216 -5.566 1.00 0.00 C ATOM 896 C GLU A 54 56.727 -1.373 -4.808 1.00 0.00 C ATOM 897 O GLU A 54 55.823 -2.034 -5.281 1.00 0.00 O ATOM 898 CB GLU A 54 58.328 -0.750 -6.622 1.00 0.00 C ATOM 899 CG GLU A 54 59.397 0.294 -6.926 1.00 0.00 C ATOM 900 CD GLU A 54 59.539 0.462 -8.440 1.00 0.00 C ATOM 901 OE1 GLU A 54 58.826 1.282 -8.995 1.00 0.00 O ATOM 902 OE2 GLU A 54 60.360 -0.230 -9.019 1.00 0.00 O ATOM 0 H GLU A 54 59.161 0.626 -4.796 1.00 0.00 H new ATOM 0 HA GLU A 54 56.565 0.373 -6.036 1.00 0.00 H new ATOM 0 HB2 GLU A 54 58.796 -1.667 -6.265 1.00 0.00 H new ATOM 0 HB3 GLU A 54 57.786 -1.003 -7.533 1.00 0.00 H new ATOM 0 HG2 GLU A 54 59.129 1.246 -6.468 1.00 0.00 H new ATOM 0 HG3 GLU A 54 60.350 -0.011 -6.493 1.00 0.00 H new ATOM 909 N VAL A 55 57.215 -1.630 -3.627 1.00 0.00 N ATOM 910 CA VAL A 55 56.664 -2.747 -2.835 1.00 0.00 C ATOM 911 C VAL A 55 55.653 -2.229 -1.803 1.00 0.00 C ATOM 912 O VAL A 55 54.534 -2.693 -1.723 1.00 0.00 O ATOM 913 CB VAL A 55 57.892 -3.389 -2.162 1.00 0.00 C ATOM 914 CG1 VAL A 55 57.793 -3.323 -0.633 1.00 0.00 C ATOM 915 CG2 VAL A 55 57.976 -4.850 -2.578 1.00 0.00 C ATOM 0 H VAL A 55 57.972 -1.111 -3.182 1.00 0.00 H new ATOM 0 HA VAL A 55 56.119 -3.468 -3.445 1.00 0.00 H new ATOM 0 HB VAL A 55 58.779 -2.839 -2.477 1.00 0.00 H new ATOM 0 HG11 VAL A 55 58.676 -3.785 -0.191 1.00 0.00 H new ATOM 0 HG12 VAL A 55 57.732 -2.282 -0.317 1.00 0.00 H new ATOM 0 HG13 VAL A 55 56.901 -3.856 -0.303 1.00 0.00 H new ATOM 0 HG21 VAL A 55 58.843 -5.313 -2.106 1.00 0.00 H new ATOM 0 HG22 VAL A 55 57.071 -5.370 -2.265 1.00 0.00 H new ATOM 0 HG23 VAL A 55 58.075 -4.915 -3.662 1.00 0.00 H new ATOM 925 N LEU A 56 56.064 -1.294 -0.986 1.00 0.00 N ATOM 926 CA LEU A 56 55.149 -0.772 0.077 1.00 0.00 C ATOM 927 C LEU A 56 54.267 0.385 -0.418 1.00 0.00 C ATOM 928 O LEU A 56 53.187 0.599 0.095 1.00 0.00 O ATOM 929 CB LEU A 56 56.085 -0.283 1.170 1.00 0.00 C ATOM 930 CG LEU A 56 56.957 0.824 0.601 1.00 0.00 C ATOM 931 CD1 LEU A 56 56.492 2.169 1.165 1.00 0.00 C ATOM 932 CD2 LEU A 56 58.416 0.556 0.978 1.00 0.00 C ATOM 0 H LEU A 56 56.991 -0.869 -1.007 1.00 0.00 H new ATOM 0 HA LEU A 56 54.455 -1.543 0.410 1.00 0.00 H new ATOM 0 HB2 LEU A 56 55.513 0.086 2.021 1.00 0.00 H new ATOM 0 HB3 LEU A 56 56.704 -1.103 1.533 1.00 0.00 H new ATOM 0 HG LEU A 56 56.874 0.851 -0.485 1.00 0.00 H new ATOM 0 HD11 LEU A 56 57.114 2.968 0.761 1.00 0.00 H new ATOM 0 HD12 LEU A 56 55.453 2.341 0.885 1.00 0.00 H new ATOM 0 HD13 LEU A 56 56.578 2.157 2.252 1.00 0.00 H new ATOM 0 HD21 LEU A 56 59.048 1.347 0.573 1.00 0.00 H new ATOM 0 HD22 LEU A 56 58.513 0.534 2.063 1.00 0.00 H new ATOM 0 HD23 LEU A 56 58.728 -0.404 0.567 1.00 0.00 H new ATOM 944 N THR A 57 54.694 1.142 -1.395 1.00 0.00 N ATOM 945 CA THR A 57 53.824 2.265 -1.865 1.00 0.00 C ATOM 946 C THR A 57 52.889 1.760 -2.966 1.00 0.00 C ATOM 947 O THR A 57 52.428 2.510 -3.802 1.00 0.00 O ATOM 948 CB THR A 57 54.759 3.362 -2.396 1.00 0.00 C ATOM 949 OG1 THR A 57 55.219 3.018 -3.697 1.00 0.00 O ATOM 950 CG2 THR A 57 55.954 3.540 -1.453 1.00 0.00 C ATOM 0 H THR A 57 55.586 1.037 -1.879 1.00 0.00 H new ATOM 0 HA THR A 57 53.203 2.658 -1.060 1.00 0.00 H new ATOM 0 HB THR A 57 54.207 4.300 -2.448 1.00 0.00 H new ATOM 0 HG1 THR A 57 55.496 2.078 -3.708 1.00 0.00 H new ATOM 0 HG21 THR A 57 56.610 4.320 -1.840 1.00 0.00 H new ATOM 0 HG22 THR A 57 55.597 3.824 -0.463 1.00 0.00 H new ATOM 0 HG23 THR A 57 56.506 2.603 -1.385 1.00 0.00 H new ATOM 958 N ASP A 58 52.595 0.487 -2.950 1.00 0.00 N ATOM 959 CA ASP A 58 51.678 -0.095 -3.966 1.00 0.00 C ATOM 960 C ASP A 58 50.734 -1.059 -3.283 1.00 0.00 C ATOM 961 O ASP A 58 51.131 -2.060 -2.720 1.00 0.00 O ATOM 962 CB ASP A 58 52.576 -0.814 -4.972 1.00 0.00 C ATOM 963 CG ASP A 58 52.382 -0.205 -6.362 1.00 0.00 C ATOM 964 OD1 ASP A 58 51.244 -0.093 -6.786 1.00 0.00 O ATOM 965 OD2 ASP A 58 53.377 0.138 -6.980 1.00 0.00 O ATOM 0 H ASP A 58 52.957 -0.179 -2.268 1.00 0.00 H new ATOM 0 HA ASP A 58 51.069 0.658 -4.466 1.00 0.00 H new ATOM 0 HB2 ASP A 58 53.620 -0.728 -4.669 1.00 0.00 H new ATOM 0 HB3 ASP A 58 52.337 -1.877 -4.993 1.00 0.00 H new ATOM 970 N SER A 59 49.484 -0.735 -3.306 1.00 0.00 N ATOM 971 CA SER A 59 48.479 -1.584 -2.637 1.00 0.00 C ATOM 972 C SER A 59 48.771 -3.077 -2.842 1.00 0.00 C ATOM 973 O SER A 59 48.357 -3.909 -2.059 1.00 0.00 O ATOM 974 CB SER A 59 47.144 -1.203 -3.276 1.00 0.00 C ATOM 975 OG SER A 59 46.129 -1.210 -2.282 1.00 0.00 O ATOM 0 H SER A 59 49.109 0.094 -3.767 1.00 0.00 H new ATOM 0 HA SER A 59 48.482 -1.425 -1.559 1.00 0.00 H new ATOM 0 HB2 SER A 59 47.215 -0.216 -3.733 1.00 0.00 H new ATOM 0 HB3 SER A 59 46.895 -1.905 -4.072 1.00 0.00 H new ATOM 0 HG SER A 59 45.272 -0.964 -2.688 1.00 0.00 H new ATOM 981 N GLN A 60 49.458 -3.426 -3.893 1.00 0.00 N ATOM 982 CA GLN A 60 49.747 -4.867 -4.150 1.00 0.00 C ATOM 983 C GLN A 60 50.854 -5.402 -3.228 1.00 0.00 C ATOM 984 O GLN A 60 50.619 -6.256 -2.398 1.00 0.00 O ATOM 985 CB GLN A 60 50.198 -4.919 -5.611 1.00 0.00 C ATOM 986 CG GLN A 60 49.032 -4.524 -6.520 1.00 0.00 C ATOM 987 CD GLN A 60 49.546 -3.640 -7.658 1.00 0.00 C ATOM 988 OE1 GLN A 60 49.225 -2.470 -7.727 1.00 0.00 O ATOM 989 NE2 GLN A 60 50.336 -4.152 -8.561 1.00 0.00 N ATOM 0 H GLN A 60 49.832 -2.778 -4.586 1.00 0.00 H new ATOM 0 HA GLN A 60 48.873 -5.488 -3.955 1.00 0.00 H new ATOM 0 HB2 GLN A 60 51.039 -4.244 -5.767 1.00 0.00 H new ATOM 0 HB3 GLN A 60 50.544 -5.922 -5.860 1.00 0.00 H new ATOM 0 HG2 GLN A 60 48.555 -5.416 -6.926 1.00 0.00 H new ATOM 0 HG3 GLN A 60 48.274 -3.991 -5.946 1.00 0.00 H new ATOM 0 HE21 GLN A 60 50.606 -5.134 -8.504 1.00 0.00 H new ATOM 0 HE22 GLN A 60 50.683 -3.570 -9.324 1.00 0.00 H new ATOM 998 N LYS A 61 52.063 -4.925 -3.380 1.00 0.00 N ATOM 999 CA LYS A 61 53.181 -5.443 -2.510 1.00 0.00 C ATOM 1000 C LYS A 61 53.160 -4.810 -1.129 1.00 0.00 C ATOM 1001 O LYS A 61 53.798 -5.295 -0.218 1.00 0.00 O ATOM 1002 CB LYS A 61 54.534 -5.153 -3.200 1.00 0.00 C ATOM 1003 CG LYS A 61 54.375 -4.435 -4.548 1.00 0.00 C ATOM 1004 CD LYS A 61 53.625 -5.339 -5.533 1.00 0.00 C ATOM 1005 CE LYS A 61 54.631 -6.081 -6.417 1.00 0.00 C ATOM 1006 NZ LYS A 61 54.370 -5.587 -7.798 1.00 0.00 N ATOM 0 H LYS A 61 52.330 -4.210 -4.056 1.00 0.00 H new ATOM 0 HA LYS A 61 53.045 -6.517 -2.381 1.00 0.00 H new ATOM 0 HB2 LYS A 61 55.150 -4.543 -2.539 1.00 0.00 H new ATOM 0 HB3 LYS A 61 55.066 -6.092 -3.354 1.00 0.00 H new ATOM 0 HG2 LYS A 61 53.830 -3.501 -4.411 1.00 0.00 H new ATOM 0 HG3 LYS A 61 55.354 -4.177 -4.951 1.00 0.00 H new ATOM 0 HD2 LYS A 61 53.007 -6.054 -4.989 1.00 0.00 H new ATOM 0 HD3 LYS A 61 52.953 -4.743 -6.151 1.00 0.00 H new ATOM 0 HE2 LYS A 61 55.656 -5.871 -6.110 1.00 0.00 H new ATOM 0 HE3 LYS A 61 54.493 -7.160 -6.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 55.022 -6.051 -8.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 53.389 -5.807 -8.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 54.516 -4.558 -7.832 1.00 0.00 H new ATOM 1020 N ARG A 62 52.447 -3.746 -0.941 1.00 0.00 N ATOM 1021 CA ARG A 62 52.436 -3.143 0.411 1.00 0.00 C ATOM 1022 C ARG A 62 51.429 -3.878 1.294 1.00 0.00 C ATOM 1023 O ARG A 62 51.588 -3.984 2.494 1.00 0.00 O ATOM 1024 CB ARG A 62 52.035 -1.679 0.204 1.00 0.00 C ATOM 1025 CG ARG A 62 50.513 -1.559 0.076 1.00 0.00 C ATOM 1026 CD ARG A 62 50.116 -0.081 0.080 1.00 0.00 C ATOM 1027 NE ARG A 62 50.162 0.326 1.511 1.00 0.00 N ATOM 1028 CZ ARG A 62 49.066 0.353 2.219 1.00 0.00 C ATOM 1029 NH1 ARG A 62 48.554 -0.759 2.673 1.00 0.00 N ATOM 1030 NH2 ARG A 62 48.478 1.490 2.470 1.00 0.00 N ATOM 0 H ARG A 62 51.882 -3.274 -1.647 1.00 0.00 H new ATOM 0 HA ARG A 62 53.403 -3.214 0.909 1.00 0.00 H new ATOM 0 HB2 ARG A 62 52.385 -1.077 1.042 1.00 0.00 H new ATOM 0 HB3 ARG A 62 52.515 -1.287 -0.693 1.00 0.00 H new ATOM 0 HG2 ARG A 62 50.176 -2.035 -0.845 1.00 0.00 H new ATOM 0 HG3 ARG A 62 50.026 -2.080 0.900 1.00 0.00 H new ATOM 0 HD2 ARG A 62 50.803 0.514 -0.522 1.00 0.00 H new ATOM 0 HD3 ARG A 62 49.120 0.061 -0.339 1.00 0.00 H new ATOM 0 HE ARG A 62 51.051 0.584 1.939 1.00 0.00 H new ATOM 0 HH11 ARG A 62 49.011 -1.649 2.474 1.00 0.00 H new ATOM 0 HH12 ARG A 62 47.697 -0.738 3.226 1.00 0.00 H new ATOM 0 HH21 ARG A 62 48.875 2.359 2.113 1.00 0.00 H new ATOM 0 HH22 ARG A 62 47.621 1.510 3.023 1.00 0.00 H new ATOM 1044 N ALA A 63 50.400 -4.397 0.693 1.00 0.00 N ATOM 1045 CA ALA A 63 49.374 -5.145 1.470 1.00 0.00 C ATOM 1046 C ALA A 63 49.762 -6.618 1.531 1.00 0.00 C ATOM 1047 O ALA A 63 49.300 -7.366 2.370 1.00 0.00 O ATOM 1048 CB ALA A 63 48.069 -4.965 0.692 1.00 0.00 C ATOM 0 H ALA A 63 50.223 -4.336 -0.310 1.00 0.00 H new ATOM 0 HA ALA A 63 49.280 -4.787 2.495 1.00 0.00 H new ATOM 0 HB1 ALA A 63 47.264 -5.490 1.206 1.00 0.00 H new ATOM 0 HB2 ALA A 63 47.827 -3.904 0.628 1.00 0.00 H new ATOM 0 HB3 ALA A 63 48.185 -5.372 -0.312 1.00 0.00 H new ATOM 1054 N ALA A 64 50.609 -7.037 0.634 1.00 0.00 N ATOM 1055 CA ALA A 64 51.038 -8.461 0.618 1.00 0.00 C ATOM 1056 C ALA A 64 52.254 -8.654 1.520 1.00 0.00 C ATOM 1057 O ALA A 64 52.365 -9.631 2.234 1.00 0.00 O ATOM 1058 CB ALA A 64 51.398 -8.746 -0.839 1.00 0.00 C ATOM 0 H ALA A 64 51.024 -6.452 -0.091 1.00 0.00 H new ATOM 0 HA ALA A 64 50.262 -9.133 0.985 1.00 0.00 H new ATOM 0 HB1 ALA A 64 51.726 -9.781 -0.937 1.00 0.00 H new ATOM 0 HB2 ALA A 64 50.524 -8.581 -1.469 1.00 0.00 H new ATOM 0 HB3 ALA A 64 52.202 -8.079 -1.152 1.00 0.00 H new ATOM 1064 N TYR A 65 53.171 -7.732 1.487 1.00 0.00 N ATOM 1065 CA TYR A 65 54.387 -7.860 2.330 1.00 0.00 C ATOM 1066 C TYR A 65 54.071 -7.510 3.786 1.00 0.00 C ATOM 1067 O TYR A 65 54.691 -8.011 4.702 1.00 0.00 O ATOM 1068 CB TYR A 65 55.369 -6.861 1.722 1.00 0.00 C ATOM 1069 CG TYR A 65 55.979 -7.451 0.468 1.00 0.00 C ATOM 1070 CD1 TYR A 65 55.378 -8.552 -0.161 1.00 0.00 C ATOM 1071 CD2 TYR A 65 57.146 -6.895 -0.069 1.00 0.00 C ATOM 1072 CE1 TYR A 65 55.944 -9.093 -1.320 1.00 0.00 C ATOM 1073 CE2 TYR A 65 57.711 -7.439 -1.230 1.00 0.00 C ATOM 1074 CZ TYR A 65 57.110 -8.536 -1.855 1.00 0.00 C ATOM 1075 OH TYR A 65 57.667 -9.067 -3.001 1.00 0.00 O ATOM 0 H TYR A 65 53.130 -6.892 0.910 1.00 0.00 H new ATOM 0 HA TYR A 65 54.787 -8.874 2.345 1.00 0.00 H new ATOM 0 HB2 TYR A 65 54.856 -5.929 1.486 1.00 0.00 H new ATOM 0 HB3 TYR A 65 56.152 -6.621 2.441 1.00 0.00 H new ATOM 0 HD1 TYR A 65 54.477 -8.982 0.250 1.00 0.00 H new ATOM 0 HD2 TYR A 65 57.611 -6.047 0.412 1.00 0.00 H new ATOM 0 HE1 TYR A 65 55.480 -9.941 -1.802 1.00 0.00 H new ATOM 0 HE2 TYR A 65 58.612 -7.010 -1.643 1.00 0.00 H new ATOM 0 HH TYR A 65 58.317 -8.435 -3.372 1.00 0.00 H new ATOM 1085 N ASP A 66 53.105 -6.661 4.011 1.00 0.00 N ATOM 1086 CA ASP A 66 52.756 -6.299 5.413 1.00 0.00 C ATOM 1087 C ASP A 66 52.266 -7.545 6.156 1.00 0.00 C ATOM 1088 O ASP A 66 52.201 -7.575 7.369 1.00 0.00 O ATOM 1089 CB ASP A 66 51.644 -5.253 5.292 1.00 0.00 C ATOM 1090 CG ASP A 66 50.314 -5.941 4.978 1.00 0.00 C ATOM 1091 OD1 ASP A 66 50.349 -7.025 4.417 1.00 0.00 O ATOM 1092 OD2 ASP A 66 49.284 -5.375 5.305 1.00 0.00 O ATOM 0 H ASP A 66 52.546 -6.205 3.289 1.00 0.00 H new ATOM 0 HA ASP A 66 53.605 -5.908 5.973 1.00 0.00 H new ATOM 0 HB2 ASP A 66 51.561 -4.689 6.221 1.00 0.00 H new ATOM 0 HB3 ASP A 66 51.889 -4.539 4.506 1.00 0.00 H new ATOM 1097 N GLN A 67 51.929 -8.576 5.430 1.00 0.00 N ATOM 1098 CA GLN A 67 51.449 -9.829 6.080 1.00 0.00 C ATOM 1099 C GLN A 67 52.100 -11.045 5.413 1.00 0.00 C ATOM 1100 O GLN A 67 51.694 -12.171 5.619 1.00 0.00 O ATOM 1101 CB GLN A 67 49.936 -9.841 5.854 1.00 0.00 C ATOM 1102 CG GLN A 67 49.291 -8.698 6.640 1.00 0.00 C ATOM 1103 CD GLN A 67 49.418 -8.973 8.139 1.00 0.00 C ATOM 1104 OE1 GLN A 67 48.680 -9.900 8.684 1.00 0.00 O flip ATOM 1105 NE2 GLN A 67 50.198 -8.337 8.821 1.00 0.00 N flip ATOM 0 H GLN A 67 51.966 -8.605 4.411 1.00 0.00 H new ATOM 0 HA GLN A 67 51.701 -9.869 7.140 1.00 0.00 H new ATOM 0 HB2 GLN A 67 49.716 -9.735 4.792 1.00 0.00 H new ATOM 0 HB3 GLN A 67 49.518 -10.796 6.172 1.00 0.00 H new ATOM 0 HG2 GLN A 67 49.774 -7.753 6.391 1.00 0.00 H new ATOM 0 HG3 GLN A 67 48.241 -8.601 6.365 1.00 0.00 H new ATOM 0 HE21 GLN A 67 50.775 -7.612 8.394 1.00 0.00 H new ATOM 0 HE22 GLN A 67 50.275 -8.528 9.820 1.00 0.00 H new ATOM 1114 N TYR A 68 53.108 -10.823 4.611 1.00 0.00 N ATOM 1115 CA TYR A 68 53.786 -11.963 3.926 1.00 0.00 C ATOM 1116 C TYR A 68 52.747 -12.862 3.255 1.00 0.00 C ATOM 1117 O TYR A 68 52.878 -14.071 3.228 1.00 0.00 O ATOM 1118 CB TYR A 68 54.512 -12.721 5.037 1.00 0.00 C ATOM 1119 CG TYR A 68 55.874 -12.107 5.256 1.00 0.00 C ATOM 1120 CD1 TYR A 68 56.864 -12.232 4.274 1.00 0.00 C ATOM 1121 CD2 TYR A 68 56.144 -11.411 6.439 1.00 0.00 C ATOM 1122 CE1 TYR A 68 58.127 -11.662 4.477 1.00 0.00 C ATOM 1123 CE2 TYR A 68 57.406 -10.841 6.641 1.00 0.00 C ATOM 1124 CZ TYR A 68 58.397 -10.966 5.661 1.00 0.00 C ATOM 1125 OH TYR A 68 59.641 -10.403 5.862 1.00 0.00 O ATOM 0 H TYR A 68 53.491 -9.901 4.401 1.00 0.00 H new ATOM 0 HA TYR A 68 54.472 -11.629 3.148 1.00 0.00 H new ATOM 0 HB2 TYR A 68 53.931 -12.682 5.958 1.00 0.00 H new ATOM 0 HB3 TYR A 68 54.614 -13.772 4.768 1.00 0.00 H new ATOM 0 HD1 TYR A 68 56.654 -12.768 3.360 1.00 0.00 H new ATOM 0 HD2 TYR A 68 55.379 -11.314 7.196 1.00 0.00 H new ATOM 0 HE1 TYR A 68 58.892 -11.759 3.721 1.00 0.00 H new ATOM 0 HE2 TYR A 68 57.615 -10.304 7.554 1.00 0.00 H new ATOM 0 HH TYR A 68 59.661 -9.956 6.734 1.00 0.00 H new ATOM 1135 N GLY A 69 51.709 -12.282 2.718 1.00 0.00 N ATOM 1136 CA GLY A 69 50.658 -13.102 2.058 1.00 0.00 C ATOM 1137 C GLY A 69 49.544 -13.375 3.064 1.00 0.00 C ATOM 1138 O GLY A 69 49.740 -13.277 4.259 1.00 0.00 O ATOM 0 H GLY A 69 51.544 -11.275 2.708 1.00 0.00 H new ATOM 0 HA2 GLY A 69 50.261 -12.578 1.188 1.00 0.00 H new ATOM 0 HA3 GLY A 69 51.081 -14.040 1.699 1.00 0.00 H new ATOM 1142 N HIS A 70 48.375 -13.712 2.601 1.00 0.00 N ATOM 1143 CA HIS A 70 47.262 -13.981 3.551 1.00 0.00 C ATOM 1144 C HIS A 70 47.550 -15.251 4.355 1.00 0.00 C ATOM 1145 O HIS A 70 46.851 -15.577 5.293 1.00 0.00 O ATOM 1146 CB HIS A 70 46.021 -14.160 2.676 1.00 0.00 C ATOM 1147 CG HIS A 70 46.186 -15.382 1.815 1.00 0.00 C ATOM 1148 ND1 HIS A 70 46.964 -15.627 0.713 1.00 0.00 N flip ATOM 1149 CD2 HIS A 70 45.486 -16.555 2.054 1.00 0.00 C flip ATOM 1150 CE1 HIS A 70 46.755 -16.930 0.272 1.00 0.00 C flip ATOM 1151 NE2 HIS A 70 45.856 -17.444 1.115 1.00 0.00 N flip ATOM 0 H HIS A 70 48.142 -13.812 1.613 1.00 0.00 H new ATOM 0 HA HIS A 70 47.131 -13.175 4.273 1.00 0.00 H new ATOM 0 HB2 HIS A 70 45.134 -14.260 3.301 1.00 0.00 H new ATOM 0 HB3 HIS A 70 45.873 -13.279 2.051 1.00 0.00 H new ATOM 0 HD2 HIS A 70 44.774 -16.724 2.849 1.00 0.00 H new ATOM 0 HE1 HIS A 70 47.220 -17.420 -0.571 1.00 0.00 H new ATOM 0 HE2 HIS A 70 45.494 -18.396 1.054 1.00 0.00 H new ATOM 1159 N ALA A 71 48.582 -15.967 4.000 1.00 0.00 N ATOM 1160 CA ALA A 71 48.919 -17.212 4.749 1.00 0.00 C ATOM 1161 C ALA A 71 49.229 -16.874 6.210 1.00 0.00 C ATOM 1162 O ALA A 71 48.840 -17.583 7.116 1.00 0.00 O ATOM 1163 CB ALA A 71 50.160 -17.771 4.053 1.00 0.00 C ATOM 0 H ALA A 71 49.206 -15.744 3.225 1.00 0.00 H new ATOM 0 HA ALA A 71 48.099 -17.930 4.753 1.00 0.00 H new ATOM 0 HB1 ALA A 71 50.471 -18.691 4.548 1.00 0.00 H new ATOM 0 HB2 ALA A 71 49.928 -17.981 3.009 1.00 0.00 H new ATOM 0 HB3 ALA A 71 50.967 -17.040 4.106 1.00 0.00 H new ATOM 1169 N ALA A 72 49.922 -15.793 6.445 1.00 0.00 N ATOM 1170 CA ALA A 72 50.250 -15.411 7.849 1.00 0.00 C ATOM 1171 C ALA A 72 48.961 -15.204 8.644 1.00 0.00 C ATOM 1172 O ALA A 72 48.952 -15.246 9.858 1.00 0.00 O ATOM 1173 CB ALA A 72 51.028 -14.099 7.736 1.00 0.00 C ATOM 0 H ALA A 72 50.275 -15.159 5.728 1.00 0.00 H new ATOM 0 HA ALA A 72 50.827 -16.178 8.364 1.00 0.00 H new ATOM 0 HB1 ALA A 72 51.305 -13.753 8.732 1.00 0.00 H new ATOM 0 HB2 ALA A 72 51.929 -14.260 7.144 1.00 0.00 H new ATOM 0 HB3 ALA A 72 50.405 -13.347 7.252 1.00 0.00 H new ATOM 1179 N PHE A 73 47.869 -14.981 7.965 1.00 0.00 N ATOM 1180 CA PHE A 73 46.576 -14.774 8.675 1.00 0.00 C ATOM 1181 C PHE A 73 45.664 -15.984 8.466 1.00 0.00 C ATOM 1182 O PHE A 73 44.621 -16.104 9.080 1.00 0.00 O ATOM 1183 CB PHE A 73 45.970 -13.526 8.031 1.00 0.00 C ATOM 1184 CG PHE A 73 45.818 -12.447 9.074 1.00 0.00 C ATOM 1185 CD1 PHE A 73 46.920 -12.055 9.844 1.00 0.00 C ATOM 1186 CD2 PHE A 73 44.574 -11.837 9.273 1.00 0.00 C ATOM 1187 CE1 PHE A 73 46.778 -11.054 10.812 1.00 0.00 C ATOM 1188 CE2 PHE A 73 44.431 -10.837 10.242 1.00 0.00 C ATOM 1189 CZ PHE A 73 45.533 -10.446 11.011 1.00 0.00 C ATOM 0 H PHE A 73 47.817 -14.933 6.947 1.00 0.00 H new ATOM 0 HA PHE A 73 46.705 -14.655 9.751 1.00 0.00 H new ATOM 0 HB2 PHE A 73 46.608 -13.176 7.220 1.00 0.00 H new ATOM 0 HB3 PHE A 73 45.000 -13.763 7.594 1.00 0.00 H new ATOM 0 HD1 PHE A 73 47.880 -12.525 9.691 1.00 0.00 H new ATOM 0 HD2 PHE A 73 43.724 -12.138 8.679 1.00 0.00 H new ATOM 0 HE1 PHE A 73 47.628 -10.751 11.405 1.00 0.00 H new ATOM 0 HE2 PHE A 73 43.471 -10.367 10.396 1.00 0.00 H new ATOM 0 HZ PHE A 73 45.423 -9.674 11.759 1.00 0.00 H new ATOM 1199 N GLU A 74 46.050 -16.884 7.604 1.00 0.00 N ATOM 1200 CA GLU A 74 45.209 -18.090 7.354 1.00 0.00 C ATOM 1201 C GLU A 74 46.097 -19.298 7.044 1.00 0.00 C ATOM 1202 O GLU A 74 46.646 -19.415 5.967 1.00 0.00 O ATOM 1203 CB GLU A 74 44.353 -17.732 6.137 1.00 0.00 C ATOM 1204 CG GLU A 74 43.805 -16.312 6.289 1.00 0.00 C ATOM 1205 CD GLU A 74 42.992 -15.943 5.047 1.00 0.00 C ATOM 1206 OE1 GLU A 74 42.461 -16.845 4.421 1.00 0.00 O ATOM 1207 OE2 GLU A 74 42.914 -14.764 4.743 1.00 0.00 O ATOM 0 H GLU A 74 46.912 -16.837 7.061 1.00 0.00 H new ATOM 0 HA GLU A 74 44.600 -18.354 8.219 1.00 0.00 H new ATOM 0 HB2 GLU A 74 44.949 -17.806 5.227 1.00 0.00 H new ATOM 0 HB3 GLU A 74 43.531 -18.440 6.038 1.00 0.00 H new ATOM 0 HG2 GLU A 74 43.179 -16.246 7.179 1.00 0.00 H new ATOM 0 HG3 GLU A 74 44.625 -15.607 6.423 1.00 0.00 H new ATOM 1214 N GLN A 75 46.239 -20.199 7.977 1.00 0.00 N ATOM 1215 CA GLN A 75 47.090 -21.398 7.729 1.00 0.00 C ATOM 1216 C GLN A 75 47.053 -22.337 8.938 1.00 0.00 C ATOM 1217 O GLN A 75 46.667 -23.484 8.833 1.00 0.00 O ATOM 1218 CB GLN A 75 48.499 -20.845 7.524 1.00 0.00 C ATOM 1219 CG GLN A 75 48.978 -21.182 6.110 1.00 0.00 C ATOM 1220 CD GLN A 75 50.393 -21.756 6.174 1.00 0.00 C ATOM 1221 OE1 GLN A 75 51.338 -21.043 6.450 1.00 0.00 O ATOM 1222 NE2 GLN A 75 50.581 -23.023 5.931 1.00 0.00 N ATOM 0 H GLN A 75 45.804 -20.157 8.899 1.00 0.00 H new ATOM 0 HA GLN A 75 46.748 -21.976 6.870 1.00 0.00 H new ATOM 0 HB2 GLN A 75 48.503 -19.765 7.673 1.00 0.00 H new ATOM 0 HB3 GLN A 75 49.179 -21.271 8.261 1.00 0.00 H new ATOM 0 HG2 GLN A 75 48.303 -21.902 5.648 1.00 0.00 H new ATOM 0 HG3 GLN A 75 48.965 -20.287 5.487 1.00 0.00 H new ATOM 0 HE21 GLN A 75 49.788 -23.621 5.699 1.00 0.00 H new ATOM 0 HE22 GLN A 75 51.521 -23.416 5.972 1.00 0.00 H new ATOM 1231 N GLY A 76 47.453 -21.860 10.086 1.00 0.00 N ATOM 1232 CA GLY A 76 47.442 -22.729 11.296 1.00 0.00 C ATOM 1233 C GLY A 76 47.767 -21.889 12.532 1.00 0.00 C ATOM 1234 O GLY A 76 47.348 -20.756 12.652 1.00 0.00 O ATOM 0 H GLY A 76 47.786 -20.908 10.237 1.00 0.00 H new ATOM 0 HA2 GLY A 76 46.465 -23.199 11.410 1.00 0.00 H new ATOM 0 HA3 GLY A 76 48.172 -23.531 11.187 1.00 0.00 H new ATOM 1238 N GLY A 77 48.509 -22.438 13.453 1.00 0.00 N ATOM 1239 CA GLY A 77 48.860 -21.671 14.682 1.00 0.00 C ATOM 1240 C GLY A 77 49.526 -22.605 15.693 1.00 0.00 C ATOM 1241 O GLY A 77 50.466 -22.172 16.339 1.00 0.00 O ATOM 1242 OXT GLY A 77 49.085 -23.738 15.804 1.00 0.00 O ATOM 0 H GLY A 77 48.888 -23.384 13.408 1.00 0.00 H new ATOM 0 HA2 GLY A 77 49.532 -20.850 14.432 1.00 0.00 H new ATOM 0 HA3 GLY A 77 47.963 -21.228 15.116 1.00 0.00 H new TER 1246 GLY A 77