USER MOD reduce.3.24.130724 H: found=0, std=0, add=477, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 475 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 29 GLN : amide:sc= 0.914 K(o=0.91,f=-0.39) USER MOD Single : A 30 GLN : amide:sc= -0.0277 X(o=-0.028,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 CYS SG : rot -150:sc= -8.82! USER MOD Single : A 34 SER OG : rot 180:sc= 0.114 USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HE2:sc= 0.696 K(o=0.7,f=-3.5!) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0.149 USER MOD Single : A 44 SER OG : rot -40:sc= 0.624 USER MOD Single : A 50 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0533) USER MOD Single : A 54 ASN :FLIP amide:sc= 0.712 F(o=0,f=0.71) USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= -0.308 X(o=-0.31,f=-0.29) USER MOD Single : A 68 GLN : amide:sc= 0.548 K(o=0.55,f=-7.6!) USER MOD Single : A 71 MET CE :methyl 177:sc=-0.00147 (180deg=-0.019) USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 LYS NZ :NH3+ -167:sc= 1.17 (180deg=1.04) USER MOD Single : A 92 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 19 N ASP A 23 -12.263 3.080 -1.936 1.00 0.00 N ATOM 20 CA ASP A 23 -12.146 1.715 -2.383 1.00 0.00 C ATOM 21 C ASP A 23 -10.664 1.378 -2.410 1.00 0.00 C ATOM 22 O ASP A 23 -9.938 1.727 -3.338 1.00 0.00 O ATOM 23 CB ASP A 23 -12.777 1.631 -3.781 1.00 0.00 C ATOM 24 CG ASP A 23 -14.245 2.045 -3.788 1.00 0.00 C ATOM 25 OD1 ASP A 23 -14.526 3.123 -3.210 1.00 0.00 O ATOM 26 OD2 ASP A 23 -15.049 1.288 -4.368 1.00 0.00 O ATOM 0 HA ASP A 23 -12.656 1.006 -1.731 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -12.220 2.270 -4.466 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -12.689 0.611 -4.154 1.00 0.00 H new ATOM 31 N ALA A 24 -10.224 0.721 -1.338 1.00 0.00 N ATOM 32 CA ALA A 24 -8.825 0.513 -1.025 1.00 0.00 C ATOM 33 C ALA A 24 -8.049 -0.024 -2.219 1.00 0.00 C ATOM 34 O ALA A 24 -6.993 0.495 -2.582 1.00 0.00 O ATOM 35 CB ALA A 24 -8.731 -0.470 0.125 1.00 0.00 C ATOM 0 H ALA A 24 -10.854 0.310 -0.649 1.00 0.00 H new ATOM 0 HA ALA A 24 -8.384 1.473 -0.754 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -7.683 -0.639 0.375 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -9.250 -0.065 0.993 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.192 -1.414 -0.165 1.00 0.00 H new ATOM 41 N GLU A 25 -8.593 -1.076 -2.832 1.00 0.00 N ATOM 42 CA GLU A 25 -7.957 -1.648 -3.993 1.00 0.00 C ATOM 43 C GLU A 25 -7.877 -0.602 -5.098 1.00 0.00 C ATOM 44 O GLU A 25 -6.809 -0.440 -5.659 1.00 0.00 O ATOM 45 CB GLU A 25 -8.598 -2.977 -4.406 1.00 0.00 C ATOM 46 CG GLU A 25 -9.658 -2.853 -5.494 1.00 0.00 C ATOM 47 CD GLU A 25 -10.295 -4.209 -5.767 1.00 0.00 C ATOM 48 OE1 GLU A 25 -9.516 -5.161 -5.989 1.00 0.00 O ATOM 49 OE2 GLU A 25 -11.541 -4.273 -5.710 1.00 0.00 O ATOM 0 H GLU A 25 -9.457 -1.534 -2.542 1.00 0.00 H new ATOM 0 HA GLU A 25 -6.930 -1.923 -3.752 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -7.815 -3.652 -4.753 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -9.049 -3.438 -3.527 1.00 0.00 H new ATOM 0 HG2 GLU A 25 -10.423 -2.139 -5.187 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -9.208 -2.464 -6.407 1.00 0.00 H new ATOM 56 N ALA A 26 -8.952 0.145 -5.377 1.00 0.00 N ATOM 57 CA ALA A 26 -8.959 1.170 -6.415 1.00 0.00 C ATOM 58 C ALA A 26 -7.860 2.199 -6.168 1.00 0.00 C ATOM 59 O ALA A 26 -7.143 2.556 -7.102 1.00 0.00 O ATOM 60 CB ALA A 26 -10.315 1.866 -6.514 1.00 0.00 C ATOM 0 H ALA A 26 -9.841 0.052 -4.885 1.00 0.00 H new ATOM 0 HA ALA A 26 -8.768 0.668 -7.364 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -10.279 2.622 -7.298 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -11.084 1.132 -6.753 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -10.550 2.341 -5.562 1.00 0.00 H new ATOM 66 N VAL A 27 -7.716 2.656 -4.917 1.00 0.00 N ATOM 67 CA VAL A 27 -6.569 3.469 -4.527 1.00 0.00 C ATOM 68 C VAL A 27 -5.313 2.762 -4.998 1.00 0.00 C ATOM 69 O VAL A 27 -4.607 3.310 -5.838 1.00 0.00 O ATOM 70 CB VAL A 27 -6.540 3.780 -3.016 1.00 0.00 C ATOM 71 CG1 VAL A 27 -5.412 4.769 -2.689 1.00 0.00 C ATOM 72 CG2 VAL A 27 -7.871 4.377 -2.544 1.00 0.00 C ATOM 0 H VAL A 27 -8.380 2.474 -4.164 1.00 0.00 H new ATOM 0 HA VAL A 27 -6.641 4.446 -5.004 1.00 0.00 H new ATOM 0 HB VAL A 27 -6.368 2.837 -2.497 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -5.408 4.976 -1.619 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.454 4.337 -2.979 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.572 5.697 -3.237 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -7.818 4.585 -1.475 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.066 5.303 -3.084 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -8.676 3.668 -2.736 1.00 0.00 H new ATOM 82 N VAL A 28 -4.998 1.555 -4.526 1.00 0.00 N ATOM 83 CA VAL A 28 -3.668 1.059 -4.810 1.00 0.00 C ATOM 84 C VAL A 28 -3.457 0.788 -6.307 1.00 0.00 C ATOM 85 O VAL A 28 -2.429 1.166 -6.879 1.00 0.00 O ATOM 86 CB VAL A 28 -3.406 -0.097 -3.848 1.00 0.00 C ATOM 87 CG1 VAL A 28 -2.108 -0.876 -4.087 1.00 0.00 C ATOM 88 CG2 VAL A 28 -3.479 0.461 -2.411 1.00 0.00 C ATOM 0 H VAL A 28 -5.606 0.943 -3.981 1.00 0.00 H new ATOM 0 HA VAL A 28 -2.897 1.806 -4.622 1.00 0.00 H new ATOM 0 HB VAL A 28 -4.177 -0.847 -4.026 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -2.021 -1.673 -3.349 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.122 -1.308 -5.088 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -1.257 -0.202 -3.994 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -3.296 -0.343 -1.699 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -2.725 1.238 -2.284 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -4.468 0.883 -2.234 1.00 0.00 H new ATOM 98 N GLN A 29 -4.499 0.250 -6.935 1.00 0.00 N ATOM 99 CA GLN A 29 -4.712 0.057 -8.360 1.00 0.00 C ATOM 100 C GLN A 29 -4.677 1.365 -9.168 1.00 0.00 C ATOM 101 O GLN A 29 -4.807 1.312 -10.387 1.00 0.00 O ATOM 102 CB GLN A 29 -6.023 -0.731 -8.563 1.00 0.00 C ATOM 103 CG GLN A 29 -5.919 -2.175 -8.044 1.00 0.00 C ATOM 104 CD GLN A 29 -4.930 -3.000 -8.863 1.00 0.00 C ATOM 105 OE1 GLN A 29 -4.923 -2.933 -10.087 1.00 0.00 O ATOM 106 NE2 GLN A 29 -4.065 -3.758 -8.199 1.00 0.00 N ATOM 0 H GLN A 29 -5.295 -0.096 -6.399 1.00 0.00 H new ATOM 0 HA GLN A 29 -3.878 -0.522 -8.756 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -6.836 -0.219 -8.048 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -6.276 -0.745 -9.623 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -5.607 -2.165 -7.000 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -6.902 -2.646 -8.078 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -4.095 -3.793 -7.180 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -3.370 -4.305 -8.708 1.00 0.00 H new ATOM 115 N GLN A 30 -4.459 2.529 -8.538 1.00 0.00 N ATOM 116 CA GLN A 30 -4.113 3.758 -9.247 1.00 0.00 C ATOM 117 C GLN A 30 -2.991 4.592 -8.606 1.00 0.00 C ATOM 118 O GLN A 30 -2.480 5.499 -9.260 1.00 0.00 O ATOM 119 CB GLN A 30 -5.372 4.612 -9.465 1.00 0.00 C ATOM 120 CG GLN A 30 -5.484 4.986 -10.951 1.00 0.00 C ATOM 121 CD GLN A 30 -6.353 6.215 -11.193 1.00 0.00 C ATOM 122 OE1 GLN A 30 -6.013 7.068 -12.006 1.00 0.00 O ATOM 123 NE2 GLN A 30 -7.473 6.335 -10.489 1.00 0.00 N ATOM 0 H GLN A 30 -4.519 2.639 -7.526 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.702 3.435 -10.204 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.258 4.061 -9.150 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.323 5.514 -8.854 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.486 5.169 -11.350 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.897 4.141 -11.502 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.734 5.612 -9.819 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -8.072 7.150 -10.619 1.00 0.00 H new ATOM 132 N LYS A 31 -2.630 4.346 -7.343 1.00 0.00 N ATOM 133 CA LYS A 31 -1.712 5.169 -6.564 1.00 0.00 C ATOM 134 C LYS A 31 -0.396 4.428 -6.277 1.00 0.00 C ATOM 135 O LYS A 31 0.594 5.084 -5.957 1.00 0.00 O ATOM 136 CB LYS A 31 -2.412 5.618 -5.260 1.00 0.00 C ATOM 137 CG LYS A 31 -2.631 7.132 -5.106 1.00 0.00 C ATOM 138 CD LYS A 31 -4.005 7.560 -5.654 1.00 0.00 C ATOM 139 CE LYS A 31 -4.474 8.904 -5.070 1.00 0.00 C ATOM 140 NZ LYS A 31 -3.775 10.061 -5.662 1.00 0.00 N ATOM 0 H LYS A 31 -2.982 3.543 -6.822 1.00 0.00 H new ATOM 0 HA LYS A 31 -1.448 6.053 -7.144 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -3.381 5.122 -5.200 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -1.822 5.267 -4.414 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -2.556 7.407 -4.054 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -1.844 7.670 -5.633 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -3.953 7.637 -6.740 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -4.741 6.790 -5.424 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -5.546 9.011 -5.233 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -4.314 8.902 -3.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -4.130 10.939 -5.232 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -2.754 9.977 -5.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -3.948 10.083 -6.687 1.00 0.00 H new ATOM 154 N CYS A 32 -0.375 3.087 -6.349 1.00 0.00 N ATOM 155 CA CYS A 32 0.791 2.277 -5.993 1.00 0.00 C ATOM 156 C CYS A 32 1.308 1.464 -7.175 1.00 0.00 C ATOM 157 O CYS A 32 2.523 1.352 -7.367 1.00 0.00 O ATOM 158 CB CYS A 32 0.481 1.338 -4.823 1.00 0.00 C ATOM 159 SG CYS A 32 -0.742 1.999 -3.652 1.00 0.00 S ATOM 0 H CYS A 32 -1.175 2.535 -6.659 1.00 0.00 H new ATOM 0 HA CYS A 32 1.570 2.977 -5.692 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.116 0.390 -5.218 1.00 0.00 H new ATOM 0 HB3 CYS A 32 1.405 1.125 -4.286 1.00 0.00 H new ATOM 0 HG CYS A 32 -0.503 1.529 -2.464 1.00 0.00 H new ATOM 164 N ILE A 33 0.390 0.891 -7.967 1.00 0.00 N ATOM 165 CA ILE A 33 0.745 0.051 -9.106 1.00 0.00 C ATOM 166 C ILE A 33 1.764 0.736 -10.018 1.00 0.00 C ATOM 167 O ILE A 33 2.589 0.065 -10.634 1.00 0.00 O ATOM 168 CB ILE A 33 -0.495 -0.391 -9.898 1.00 0.00 C ATOM 169 CG1 ILE A 33 -1.326 0.791 -10.431 1.00 0.00 C ATOM 170 CG2 ILE A 33 -1.352 -1.344 -9.055 1.00 0.00 C ATOM 171 CD1 ILE A 33 -2.212 0.365 -11.606 1.00 0.00 C ATOM 0 H ILE A 33 -0.615 1.000 -7.831 1.00 0.00 H new ATOM 0 HA ILE A 33 1.214 -0.846 -8.702 1.00 0.00 H new ATOM 0 HB ILE A 33 -0.138 -0.923 -10.780 1.00 0.00 H new ATOM 0 HG12 ILE A 33 -1.948 1.191 -9.630 1.00 0.00 H new ATOM 0 HG13 ILE A 33 -0.659 1.593 -10.748 1.00 0.00 H new ATOM 0 HG21 ILE A 33 -2.227 -1.649 -9.628 1.00 0.00 H new ATOM 0 HG22 ILE A 33 -0.765 -2.224 -8.792 1.00 0.00 H new ATOM 0 HG23 ILE A 33 -1.673 -0.836 -8.145 1.00 0.00 H new ATOM 0 HD11 ILE A 33 -2.785 1.222 -11.959 1.00 0.00 H new ATOM 0 HD12 ILE A 33 -1.587 -0.011 -12.416 1.00 0.00 H new ATOM 0 HD13 ILE A 33 -2.895 -0.420 -11.281 1.00 0.00 H new ATOM 183 N SER A 34 1.727 2.071 -10.069 1.00 0.00 N ATOM 184 CA SER A 34 2.681 2.922 -10.747 1.00 0.00 C ATOM 185 C SER A 34 4.131 2.463 -10.563 1.00 0.00 C ATOM 186 O SER A 34 4.909 2.551 -11.510 1.00 0.00 O ATOM 187 CB SER A 34 2.479 4.343 -10.213 1.00 0.00 C ATOM 188 OG SER A 34 1.090 4.593 -10.070 1.00 0.00 O ATOM 0 H SER A 34 0.988 2.605 -9.611 1.00 0.00 H new ATOM 0 HA SER A 34 2.503 2.876 -11.821 1.00 0.00 H new ATOM 0 HB2 SER A 34 2.983 4.459 -9.253 1.00 0.00 H new ATOM 0 HB3 SER A 34 2.923 5.068 -10.896 1.00 0.00 H new ATOM 0 HG SER A 34 0.955 5.501 -9.727 1.00 0.00 H new ATOM 194 N CYS A 35 4.490 1.996 -9.358 1.00 0.00 N ATOM 195 CA CYS A 35 5.820 1.466 -9.066 1.00 0.00 C ATOM 196 C CYS A 35 5.738 -0.013 -8.689 1.00 0.00 C ATOM 197 O CYS A 35 6.550 -0.811 -9.147 1.00 0.00 O ATOM 198 CB CYS A 35 6.529 2.291 -7.981 1.00 0.00 C ATOM 199 SG CYS A 35 6.234 4.067 -8.238 1.00 0.00 S ATOM 0 H CYS A 35 3.858 1.978 -8.557 1.00 0.00 H new ATOM 0 HA CYS A 35 6.423 1.548 -9.970 1.00 0.00 H new ATOM 0 HB2 CYS A 35 6.168 1.995 -6.996 1.00 0.00 H new ATOM 0 HB3 CYS A 35 7.600 2.087 -8.002 1.00 0.00 H new ATOM 0 HG CYS A 35 6.840 4.746 -7.310 1.00 0.00 H new ATOM 204 N HIS A 36 4.765 -0.399 -7.861 1.00 0.00 N ATOM 205 CA HIS A 36 4.660 -1.772 -7.381 1.00 0.00 C ATOM 206 C HIS A 36 4.164 -2.751 -8.459 1.00 0.00 C ATOM 207 O HIS A 36 4.310 -3.962 -8.289 1.00 0.00 O ATOM 208 CB HIS A 36 3.820 -1.794 -6.101 1.00 0.00 C ATOM 209 CG HIS A 36 4.540 -1.192 -4.917 1.00 0.00 C ATOM 210 ND1 HIS A 36 5.463 -1.843 -4.126 1.00 0.00 N ATOM 211 CD2 HIS A 36 4.380 0.075 -4.411 1.00 0.00 C ATOM 212 CE1 HIS A 36 5.828 -0.988 -3.156 1.00 0.00 C ATOM 213 NE2 HIS A 36 5.203 0.193 -3.284 1.00 0.00 N ATOM 0 H HIS A 36 4.038 0.225 -7.510 1.00 0.00 H new ATOM 0 HA HIS A 36 5.659 -2.135 -7.139 1.00 0.00 H new ATOM 0 HB2 HIS A 36 2.892 -1.248 -6.272 1.00 0.00 H new ATOM 0 HB3 HIS A 36 3.547 -2.823 -5.869 1.00 0.00 H new ATOM 0 HD1 HIS A 36 5.805 -2.796 -4.253 1.00 0.00 H new ATOM 0 HD2 HIS A 36 3.735 0.843 -4.811 1.00 0.00 H new ATOM 0 HE1 HIS A 36 6.534 -1.221 -2.373 1.00 0.00 H new ATOM 221 N GLY A 37 3.642 -2.253 -9.584 1.00 0.00 N ATOM 222 CA GLY A 37 3.139 -3.068 -10.683 1.00 0.00 C ATOM 223 C GLY A 37 1.669 -3.416 -10.457 1.00 0.00 C ATOM 224 O GLY A 37 1.223 -3.460 -9.316 1.00 0.00 O ATOM 0 H GLY A 37 3.558 -1.251 -9.755 1.00 0.00 H new ATOM 0 HA2 GLY A 37 3.252 -2.530 -11.624 1.00 0.00 H new ATOM 0 HA3 GLY A 37 3.727 -3.982 -10.766 1.00 0.00 H new ATOM 228 N GLY A 38 0.919 -3.657 -11.539 1.00 0.00 N ATOM 229 CA GLY A 38 -0.518 -3.929 -11.517 1.00 0.00 C ATOM 230 C GLY A 38 -0.927 -4.908 -10.415 1.00 0.00 C ATOM 231 O GLY A 38 -1.798 -4.610 -9.598 1.00 0.00 O ATOM 0 H GLY A 38 1.310 -3.668 -12.481 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -1.057 -2.992 -11.380 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -0.820 -4.332 -12.483 1.00 0.00 H new ATOM 235 N ASP A 39 -0.281 -6.075 -10.387 1.00 0.00 N ATOM 236 CA ASP A 39 -0.589 -7.137 -9.437 1.00 0.00 C ATOM 237 C ASP A 39 0.076 -6.906 -8.073 1.00 0.00 C ATOM 238 O ASP A 39 -0.091 -7.717 -7.168 1.00 0.00 O ATOM 239 CB ASP A 39 -0.149 -8.482 -10.029 1.00 0.00 C ATOM 240 CG ASP A 39 -0.769 -8.750 -11.390 1.00 0.00 C ATOM 241 OD1 ASP A 39 -2.008 -8.908 -11.437 1.00 0.00 O ATOM 242 OD2 ASP A 39 0.014 -8.765 -12.364 1.00 0.00 O ATOM 0 H ASP A 39 0.476 -6.308 -11.030 1.00 0.00 H new ATOM 0 HA ASP A 39 -1.665 -7.140 -9.265 1.00 0.00 H new ATOM 0 HB2 ASP A 39 0.937 -8.498 -10.119 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -0.424 -9.284 -9.344 1.00 0.00 H new ATOM 247 N LEU A 40 0.854 -5.824 -7.925 1.00 0.00 N ATOM 248 CA LEU A 40 1.552 -5.437 -6.698 1.00 0.00 C ATOM 249 C LEU A 40 2.645 -6.447 -6.339 1.00 0.00 C ATOM 250 O LEU A 40 3.121 -6.505 -5.201 1.00 0.00 O ATOM 251 CB LEU A 40 0.543 -5.157 -5.573 1.00 0.00 C ATOM 252 CG LEU A 40 -0.489 -4.109 -6.033 1.00 0.00 C ATOM 253 CD1 LEU A 40 -1.846 -4.340 -5.370 1.00 0.00 C ATOM 254 CD2 LEU A 40 0.042 -2.703 -5.760 1.00 0.00 C ATOM 0 H LEU A 40 1.019 -5.170 -8.690 1.00 0.00 H new ATOM 0 HA LEU A 40 2.082 -4.499 -6.860 1.00 0.00 H new ATOM 0 HB2 LEU A 40 0.035 -6.080 -5.292 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.066 -4.798 -4.686 1.00 0.00 H new ATOM 0 HG LEU A 40 -0.641 -4.214 -7.107 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -2.553 -3.585 -5.715 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -2.216 -5.331 -5.634 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.739 -4.270 -4.288 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -0.692 -1.967 -6.087 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.224 -2.584 -4.692 1.00 0.00 H new ATOM 0 HD23 LEU A 40 0.974 -2.554 -6.306 1.00 0.00 H new ATOM 266 N THR A 41 3.079 -7.190 -7.360 1.00 0.00 N ATOM 267 CA THR A 41 4.096 -8.218 -7.352 1.00 0.00 C ATOM 268 C THR A 41 5.504 -7.617 -7.368 1.00 0.00 C ATOM 269 O THR A 41 6.473 -8.355 -7.214 1.00 0.00 O ATOM 270 CB THR A 41 3.844 -9.071 -8.603 1.00 0.00 C ATOM 271 OG1 THR A 41 3.493 -8.207 -9.674 1.00 0.00 O ATOM 272 CG2 THR A 41 2.682 -10.041 -8.362 1.00 0.00 C ATOM 0 H THR A 41 2.685 -7.068 -8.293 1.00 0.00 H new ATOM 0 HA THR A 41 4.039 -8.817 -6.443 1.00 0.00 H new ATOM 0 HB THR A 41 4.744 -9.640 -8.836 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.330 -8.737 -10.482 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.515 -10.639 -9.258 1.00 0.00 H new ATOM 0 HG22 THR A 41 2.924 -10.698 -7.527 1.00 0.00 H new ATOM 0 HG23 THR A 41 1.779 -9.476 -8.129 1.00 0.00 H new ATOM 280 N GLY A 42 5.631 -6.294 -7.525 1.00 0.00 N ATOM 281 CA GLY A 42 6.876 -5.582 -7.311 1.00 0.00 C ATOM 282 C GLY A 42 7.630 -5.359 -8.616 1.00 0.00 C ATOM 283 O GLY A 42 8.534 -6.121 -8.949 1.00 0.00 O ATOM 0 H GLY A 42 4.859 -5.690 -7.807 1.00 0.00 H new ATOM 0 HA2 GLY A 42 6.669 -4.620 -6.842 1.00 0.00 H new ATOM 0 HA3 GLY A 42 7.503 -6.145 -6.620 1.00 0.00 H new ATOM 287 N ALA A 43 7.261 -4.310 -9.359 1.00 0.00 N ATOM 288 CA ALA A 43 7.928 -3.952 -10.606 1.00 0.00 C ATOM 289 C ALA A 43 9.161 -3.077 -10.338 1.00 0.00 C ATOM 290 O ALA A 43 10.291 -3.554 -10.401 1.00 0.00 O ATOM 291 CB ALA A 43 6.921 -3.292 -11.556 1.00 0.00 C ATOM 0 H ALA A 43 6.492 -3.689 -9.109 1.00 0.00 H new ATOM 0 HA ALA A 43 8.299 -4.853 -11.095 1.00 0.00 H new ATOM 0 HB1 ALA A 43 7.420 -3.025 -12.487 1.00 0.00 H new ATOM 0 HB2 ALA A 43 6.109 -3.988 -11.766 1.00 0.00 H new ATOM 0 HB3 ALA A 43 6.517 -2.393 -11.090 1.00 0.00 H new ATOM 297 N SER A 44 8.946 -1.791 -10.048 1.00 0.00 N ATOM 298 CA SER A 44 9.978 -0.802 -9.738 1.00 0.00 C ATOM 299 C SER A 44 10.151 -0.622 -8.222 1.00 0.00 C ATOM 300 O SER A 44 10.887 0.264 -7.791 1.00 0.00 O ATOM 301 CB SER A 44 9.620 0.539 -10.392 1.00 0.00 C ATOM 302 OG SER A 44 10.694 1.449 -10.263 1.00 0.00 O ATOM 0 H SER A 44 8.006 -1.395 -10.022 1.00 0.00 H new ATOM 0 HA SER A 44 10.926 -1.163 -10.138 1.00 0.00 H new ATOM 0 HB2 SER A 44 9.388 0.387 -11.446 1.00 0.00 H new ATOM 0 HB3 SER A 44 8.726 0.952 -9.925 1.00 0.00 H new ATOM 0 HG SER A 44 11.088 1.366 -9.369 1.00 0.00 H new ATOM 308 N ALA A 45 9.412 -1.394 -7.429 1.00 0.00 N ATOM 309 CA ALA A 45 9.353 -1.361 -5.978 1.00 0.00 C ATOM 310 C ALA A 45 9.187 -2.822 -5.559 1.00 0.00 C ATOM 311 O ALA A 45 8.820 -3.631 -6.412 1.00 0.00 O ATOM 312 CB ALA A 45 8.150 -0.499 -5.592 1.00 0.00 C ATOM 0 H ALA A 45 8.796 -2.109 -7.816 1.00 0.00 H new ATOM 0 HA ALA A 45 10.231 -0.935 -5.493 1.00 0.00 H new ATOM 0 HB1 ALA A 45 8.071 -0.450 -4.506 1.00 0.00 H new ATOM 0 HB2 ALA A 45 8.279 0.506 -5.993 1.00 0.00 H new ATOM 0 HB3 ALA A 45 7.241 -0.939 -6.002 1.00 0.00 H new ATOM 318 N PRO A 46 9.468 -3.204 -4.304 1.00 0.00 N ATOM 319 CA PRO A 46 9.317 -4.584 -3.873 1.00 0.00 C ATOM 320 C PRO A 46 7.857 -5.034 -3.962 1.00 0.00 C ATOM 321 O PRO A 46 6.939 -4.216 -4.060 1.00 0.00 O ATOM 322 CB PRO A 46 9.854 -4.634 -2.439 1.00 0.00 C ATOM 323 CG PRO A 46 9.690 -3.196 -1.953 1.00 0.00 C ATOM 324 CD PRO A 46 9.952 -2.376 -3.215 1.00 0.00 C ATOM 0 HA PRO A 46 9.868 -5.271 -4.515 1.00 0.00 H new ATOM 0 HB2 PRO A 46 9.290 -5.334 -1.822 1.00 0.00 H new ATOM 0 HB3 PRO A 46 10.896 -4.952 -2.410 1.00 0.00 H new ATOM 0 HG2 PRO A 46 8.692 -3.016 -1.554 1.00 0.00 H new ATOM 0 HG3 PRO A 46 10.398 -2.954 -1.160 1.00 0.00 H new ATOM 0 HD2 PRO A 46 9.428 -1.421 -3.182 1.00 0.00 H new ATOM 0 HD3 PRO A 46 11.013 -2.154 -3.329 1.00 0.00 H new ATOM 332 N ALA A 47 7.655 -6.353 -3.930 1.00 0.00 N ATOM 333 CA ALA A 47 6.333 -6.954 -3.924 1.00 0.00 C ATOM 334 C ALA A 47 5.623 -6.542 -2.642 1.00 0.00 C ATOM 335 O ALA A 47 6.158 -6.779 -1.559 1.00 0.00 O ATOM 336 CB ALA A 47 6.457 -8.478 -4.000 1.00 0.00 C ATOM 0 H ALA A 47 8.415 -7.033 -3.907 1.00 0.00 H new ATOM 0 HA ALA A 47 5.759 -6.614 -4.786 1.00 0.00 H new ATOM 0 HB1 ALA A 47 5.463 -8.925 -3.995 1.00 0.00 H new ATOM 0 HB2 ALA A 47 6.975 -8.756 -4.918 1.00 0.00 H new ATOM 0 HB3 ALA A 47 7.022 -8.840 -3.141 1.00 0.00 H new ATOM 342 N ILE A 48 4.449 -5.915 -2.755 1.00 0.00 N ATOM 343 CA ILE A 48 3.639 -5.590 -1.588 1.00 0.00 C ATOM 344 C ILE A 48 2.272 -6.268 -1.628 1.00 0.00 C ATOM 345 O ILE A 48 1.550 -6.188 -0.645 1.00 0.00 O ATOM 346 CB ILE A 48 3.639 -4.081 -1.253 1.00 0.00 C ATOM 347 CG1 ILE A 48 2.984 -3.157 -2.287 1.00 0.00 C ATOM 348 CG2 ILE A 48 5.083 -3.617 -1.039 1.00 0.00 C ATOM 349 CD1 ILE A 48 1.460 -3.106 -2.151 1.00 0.00 C ATOM 0 H ILE A 48 4.042 -5.624 -3.644 1.00 0.00 H new ATOM 0 HA ILE A 48 4.124 -6.031 -0.717 1.00 0.00 H new ATOM 0 HB ILE A 48 3.024 -3.997 -0.357 1.00 0.00 H new ATOM 0 HG12 ILE A 48 3.389 -2.151 -2.177 1.00 0.00 H new ATOM 0 HG13 ILE A 48 3.244 -3.498 -3.289 1.00 0.00 H new ATOM 0 HG21 ILE A 48 5.092 -2.553 -0.802 1.00 0.00 H new ATOM 0 HG22 ILE A 48 5.526 -4.176 -0.215 1.00 0.00 H new ATOM 0 HG23 ILE A 48 5.660 -3.791 -1.947 1.00 0.00 H new ATOM 0 HD11 ILE A 48 1.049 -2.437 -2.908 1.00 0.00 H new ATOM 0 HD12 ILE A 48 1.049 -4.106 -2.289 1.00 0.00 H new ATOM 0 HD13 ILE A 48 1.195 -2.738 -1.160 1.00 0.00 H new ATOM 361 N ASP A 49 1.946 -7.033 -2.673 1.00 0.00 N ATOM 362 CA ASP A 49 0.836 -7.986 -2.656 1.00 0.00 C ATOM 363 C ASP A 49 0.704 -8.717 -1.304 1.00 0.00 C ATOM 364 O ASP A 49 -0.390 -8.822 -0.755 1.00 0.00 O ATOM 365 CB ASP A 49 0.998 -8.982 -3.818 1.00 0.00 C ATOM 366 CG ASP A 49 2.164 -9.953 -3.649 1.00 0.00 C ATOM 367 OD1 ASP A 49 3.171 -9.546 -3.027 1.00 0.00 O ATOM 368 OD2 ASP A 49 2.014 -11.107 -4.108 1.00 0.00 O ATOM 0 H ASP A 49 2.449 -7.007 -3.560 1.00 0.00 H new ATOM 0 HA ASP A 49 -0.091 -7.427 -2.787 1.00 0.00 H new ATOM 0 HB2 ASP A 49 0.076 -9.553 -3.924 1.00 0.00 H new ATOM 0 HB3 ASP A 49 1.135 -8.424 -4.744 1.00 0.00 H new ATOM 373 N LYS A 50 1.828 -9.192 -0.760 1.00 0.00 N ATOM 374 CA LYS A 50 1.931 -9.960 0.480 1.00 0.00 C ATOM 375 C LYS A 50 2.358 -9.102 1.667 1.00 0.00 C ATOM 376 O LYS A 50 2.524 -9.621 2.771 1.00 0.00 O ATOM 377 CB LYS A 50 2.864 -11.167 0.286 1.00 0.00 C ATOM 378 CG LYS A 50 2.067 -12.467 0.128 1.00 0.00 C ATOM 379 CD LYS A 50 1.156 -12.404 -1.104 1.00 0.00 C ATOM 380 CE LYS A 50 0.420 -13.722 -1.356 1.00 0.00 C ATOM 381 NZ LYS A 50 1.346 -14.776 -1.804 1.00 0.00 N ATOM 0 H LYS A 50 2.737 -9.042 -1.197 1.00 0.00 H new ATOM 0 HA LYS A 50 0.934 -10.330 0.720 1.00 0.00 H new ATOM 0 HB2 LYS A 50 3.487 -11.010 -0.595 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.536 -11.251 1.140 1.00 0.00 H new ATOM 0 HG2 LYS A 50 2.752 -13.310 0.036 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.466 -12.641 1.021 1.00 0.00 H new ATOM 0 HD2 LYS A 50 0.427 -11.604 -0.973 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.753 -12.151 -1.981 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -0.082 -14.041 -0.443 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -0.353 -13.571 -2.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 0.803 -15.608 -2.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.917 -14.422 -2.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 1.974 -15.043 -1.019 1.00 0.00 H new ATOM 395 N ALA A 51 2.524 -7.794 1.477 1.00 0.00 N ATOM 396 CA ALA A 51 2.898 -6.898 2.556 1.00 0.00 C ATOM 397 C ALA A 51 1.990 -7.066 3.773 1.00 0.00 C ATOM 398 O ALA A 51 2.464 -6.901 4.885 1.00 0.00 O ATOM 399 CB ALA A 51 2.914 -5.463 2.048 1.00 0.00 C ATOM 0 H ALA A 51 2.403 -7.334 0.575 1.00 0.00 H new ATOM 0 HA ALA A 51 3.903 -7.155 2.891 1.00 0.00 H new ATOM 0 HB1 ALA A 51 3.195 -4.793 2.860 1.00 0.00 H new ATOM 0 HB2 ALA A 51 3.636 -5.372 1.236 1.00 0.00 H new ATOM 0 HB3 ALA A 51 1.922 -5.195 1.683 1.00 0.00 H new ATOM 405 N GLY A 52 0.719 -7.437 3.590 1.00 0.00 N ATOM 406 CA GLY A 52 -0.182 -7.742 4.694 1.00 0.00 C ATOM 407 C GLY A 52 0.196 -8.980 5.507 1.00 0.00 C ATOM 408 O GLY A 52 -0.139 -9.079 6.687 1.00 0.00 O ATOM 0 H GLY A 52 0.290 -7.533 2.669 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -0.218 -6.882 5.363 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -1.188 -7.879 4.296 1.00 0.00 H new ATOM 412 N ALA A 53 0.831 -9.968 4.874 1.00 0.00 N ATOM 413 CA ALA A 53 1.407 -11.105 5.578 1.00 0.00 C ATOM 414 C ALA A 53 2.701 -10.673 6.265 1.00 0.00 C ATOM 415 O ALA A 53 2.938 -11.036 7.414 1.00 0.00 O ATOM 416 CB ALA A 53 1.655 -12.272 4.614 1.00 0.00 C ATOM 0 H ALA A 53 0.958 -9.999 3.862 1.00 0.00 H new ATOM 0 HA ALA A 53 0.705 -11.452 6.336 1.00 0.00 H new ATOM 0 HB1 ALA A 53 2.086 -13.111 5.161 1.00 0.00 H new ATOM 0 HB2 ALA A 53 0.711 -12.579 4.164 1.00 0.00 H new ATOM 0 HB3 ALA A 53 2.345 -11.957 3.831 1.00 0.00 H new ATOM 422 N ASN A 54 3.546 -9.913 5.563 1.00 0.00 N ATOM 423 CA ASN A 54 4.870 -9.564 6.075 1.00 0.00 C ATOM 424 C ASN A 54 4.795 -8.525 7.196 1.00 0.00 C ATOM 425 O ASN A 54 5.604 -8.575 8.119 1.00 0.00 O ATOM 426 CB ASN A 54 5.765 -9.031 4.950 1.00 0.00 C ATOM 427 CG ASN A 54 6.128 -10.107 3.932 1.00 0.00 C ATOM 428 OD1 ASN A 54 7.350 -10.629 3.992 1.00 0.00 O flip ATOM 429 ND2 ASN A 54 5.320 -10.474 3.087 1.00 0.00 N flip ATOM 0 H ASN A 54 3.336 -9.530 4.641 1.00 0.00 H new ATOM 0 HA ASN A 54 5.301 -10.478 6.483 1.00 0.00 H new ATOM 0 HB2 ASN A 54 5.256 -8.212 4.442 1.00 0.00 H new ATOM 0 HB3 ASN A 54 6.678 -8.620 5.381 1.00 0.00 H new ATOM 0 HD21 ASN A 54 4.388 -10.060 3.059 1.00 0.00 H new ATOM 0 HD22 ASN A 54 5.579 -11.193 2.412 1.00 0.00 H new ATOM 436 N TYR A 55 3.868 -7.570 7.090 1.00 0.00 N ATOM 437 CA TYR A 55 3.725 -6.415 7.968 1.00 0.00 C ATOM 438 C TYR A 55 2.240 -6.243 8.308 1.00 0.00 C ATOM 439 O TYR A 55 1.379 -6.708 7.564 1.00 0.00 O ATOM 440 CB TYR A 55 4.244 -5.137 7.277 1.00 0.00 C ATOM 441 CG TYR A 55 5.380 -5.299 6.281 1.00 0.00 C ATOM 442 CD1 TYR A 55 6.631 -5.805 6.679 1.00 0.00 C ATOM 443 CD2 TYR A 55 5.176 -4.933 4.940 1.00 0.00 C ATOM 444 CE1 TYR A 55 7.640 -6.021 5.721 1.00 0.00 C ATOM 445 CE2 TYR A 55 6.163 -5.192 3.975 1.00 0.00 C ATOM 446 CZ TYR A 55 7.393 -5.743 4.364 1.00 0.00 C ATOM 447 OH TYR A 55 8.307 -6.067 3.409 1.00 0.00 O ATOM 0 H TYR A 55 3.164 -7.586 6.352 1.00 0.00 H new ATOM 0 HA TYR A 55 4.309 -6.577 8.874 1.00 0.00 H new ATOM 0 HB2 TYR A 55 3.406 -4.668 6.761 1.00 0.00 H new ATOM 0 HB3 TYR A 55 4.570 -4.443 8.051 1.00 0.00 H new ATOM 0 HD1 TYR A 55 6.817 -6.028 7.719 1.00 0.00 H new ATOM 0 HD2 TYR A 55 4.255 -4.450 4.650 1.00 0.00 H new ATOM 0 HE1 TYR A 55 8.604 -6.400 6.028 1.00 0.00 H new ATOM 0 HE2 TYR A 55 5.975 -4.967 2.935 1.00 0.00 H new ATOM 0 HH TYR A 55 7.968 -5.802 2.528 1.00 0.00 H new ATOM 457 N SER A 56 1.923 -5.567 9.411 1.00 0.00 N ATOM 458 CA SER A 56 0.550 -5.314 9.835 1.00 0.00 C ATOM 459 C SER A 56 0.013 -3.996 9.268 1.00 0.00 C ATOM 460 O SER A 56 0.767 -3.161 8.764 1.00 0.00 O ATOM 461 CB SER A 56 0.480 -5.368 11.364 1.00 0.00 C ATOM 462 OG SER A 56 0.616 -6.720 11.759 1.00 0.00 O ATOM 0 H SER A 56 2.622 -5.175 10.042 1.00 0.00 H new ATOM 0 HA SER A 56 -0.100 -6.091 9.432 1.00 0.00 H new ATOM 0 HB2 SER A 56 1.271 -4.761 11.804 1.00 0.00 H new ATOM 0 HB3 SER A 56 -0.468 -4.961 11.717 1.00 0.00 H new ATOM 0 HG SER A 56 0.576 -6.781 12.736 1.00 0.00 H new ATOM 468 N GLU A 57 -1.313 -3.821 9.349 1.00 0.00 N ATOM 469 CA GLU A 57 -2.003 -2.653 8.819 1.00 0.00 C ATOM 470 C GLU A 57 -1.350 -1.365 9.333 1.00 0.00 C ATOM 471 O GLU A 57 -1.006 -0.500 8.532 1.00 0.00 O ATOM 472 CB GLU A 57 -3.521 -2.756 9.065 1.00 0.00 C ATOM 473 CG GLU A 57 -3.962 -2.801 10.537 1.00 0.00 C ATOM 474 CD GLU A 57 -4.565 -1.474 10.985 1.00 0.00 C ATOM 475 OE1 GLU A 57 -3.984 -0.434 10.610 1.00 0.00 O ATOM 476 OE2 GLU A 57 -5.609 -1.532 11.667 1.00 0.00 O ATOM 0 H GLU A 57 -1.937 -4.497 9.790 1.00 0.00 H new ATOM 0 HA GLU A 57 -1.896 -2.617 7.735 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -4.005 -1.905 8.587 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -3.890 -3.653 8.568 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -4.693 -3.598 10.674 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -3.106 -3.043 11.166 1.00 0.00 H new ATOM 483 N GLU A 58 -1.077 -1.292 10.638 1.00 0.00 N ATOM 484 CA GLU A 58 -0.377 -0.184 11.269 1.00 0.00 C ATOM 485 C GLU A 58 0.923 0.162 10.528 1.00 0.00 C ATOM 486 O GLU A 58 1.163 1.321 10.194 1.00 0.00 O ATOM 487 CB GLU A 58 -0.157 -0.488 12.762 1.00 0.00 C ATOM 488 CG GLU A 58 0.456 -1.866 13.064 1.00 0.00 C ATOM 489 CD GLU A 58 0.688 -2.058 14.558 1.00 0.00 C ATOM 490 OE1 GLU A 58 1.481 -1.269 15.114 1.00 0.00 O ATOM 491 OE2 GLU A 58 0.068 -2.991 15.112 1.00 0.00 O ATOM 0 H GLU A 58 -1.346 -2.023 11.297 1.00 0.00 H new ATOM 0 HA GLU A 58 -0.996 0.711 11.204 1.00 0.00 H new ATOM 0 HB2 GLU A 58 0.492 0.281 13.182 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -1.115 -0.413 13.277 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -0.206 -2.649 12.694 1.00 0.00 H new ATOM 0 HG3 GLU A 58 1.401 -1.970 12.531 1.00 0.00 H new ATOM 498 N GLU A 59 1.752 -0.842 10.235 1.00 0.00 N ATOM 499 CA GLU A 59 3.034 -0.649 9.581 1.00 0.00 C ATOM 500 C GLU A 59 2.815 -0.086 8.178 1.00 0.00 C ATOM 501 O GLU A 59 3.435 0.896 7.777 1.00 0.00 O ATOM 502 CB GLU A 59 3.783 -1.987 9.519 1.00 0.00 C ATOM 503 CG GLU A 59 3.985 -2.604 10.907 1.00 0.00 C ATOM 504 CD GLU A 59 4.782 -3.892 10.814 1.00 0.00 C ATOM 505 OE1 GLU A 59 6.021 -3.797 10.683 1.00 0.00 O ATOM 506 OE2 GLU A 59 4.118 -4.951 10.825 1.00 0.00 O ATOM 0 H GLU A 59 1.544 -1.817 10.450 1.00 0.00 H new ATOM 0 HA GLU A 59 3.635 0.061 10.149 1.00 0.00 H new ATOM 0 HB2 GLU A 59 3.227 -2.684 8.891 1.00 0.00 H new ATOM 0 HB3 GLU A 59 4.753 -1.836 9.046 1.00 0.00 H new ATOM 0 HG2 GLU A 59 4.504 -1.896 11.553 1.00 0.00 H new ATOM 0 HG3 GLU A 59 3.017 -2.803 11.366 1.00 0.00 H new ATOM 513 N ILE A 60 1.923 -0.725 7.419 1.00 0.00 N ATOM 514 CA ILE A 60 1.658 -0.353 6.035 1.00 0.00 C ATOM 515 C ILE A 60 1.129 1.087 5.991 1.00 0.00 C ATOM 516 O ILE A 60 1.631 1.925 5.236 1.00 0.00 O ATOM 517 CB ILE A 60 0.716 -1.388 5.394 1.00 0.00 C ATOM 518 CG1 ILE A 60 1.399 -2.767 5.396 1.00 0.00 C ATOM 519 CG2 ILE A 60 0.346 -0.973 3.965 1.00 0.00 C ATOM 520 CD1 ILE A 60 0.468 -3.912 5.004 1.00 0.00 C ATOM 0 H ILE A 60 1.366 -1.513 7.749 1.00 0.00 H new ATOM 0 HA ILE A 60 2.571 -0.366 5.440 1.00 0.00 H new ATOM 0 HB ILE A 60 -0.205 -1.441 5.975 1.00 0.00 H new ATOM 0 HG12 ILE A 60 2.244 -2.745 4.708 1.00 0.00 H new ATOM 0 HG13 ILE A 60 1.802 -2.962 6.390 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -0.320 -1.718 3.531 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -0.156 -0.006 3.985 1.00 0.00 H new ATOM 0 HG23 ILE A 60 1.251 -0.900 3.362 1.00 0.00 H new ATOM 0 HD11 ILE A 60 1.018 -4.853 5.027 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -0.364 -3.961 5.706 1.00 0.00 H new ATOM 0 HD13 ILE A 60 0.085 -3.741 3.998 1.00 0.00 H new ATOM 532 N LEU A 61 0.151 1.388 6.846 1.00 0.00 N ATOM 533 CA LEU A 61 -0.372 2.727 7.066 1.00 0.00 C ATOM 534 C LEU A 61 0.786 3.702 7.282 1.00 0.00 C ATOM 535 O LEU A 61 0.910 4.703 6.570 1.00 0.00 O ATOM 536 CB LEU A 61 -1.317 2.706 8.282 1.00 0.00 C ATOM 537 CG LEU A 61 -2.093 4.012 8.490 1.00 0.00 C ATOM 538 CD1 LEU A 61 -3.096 4.245 7.362 1.00 0.00 C ATOM 539 CD2 LEU A 61 -2.851 3.952 9.819 1.00 0.00 C ATOM 0 H LEU A 61 -0.310 0.682 7.420 1.00 0.00 H new ATOM 0 HA LEU A 61 -0.935 3.059 6.194 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -2.027 1.888 8.163 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -0.734 2.495 9.179 1.00 0.00 H new ATOM 0 HG LEU A 61 -1.376 4.833 8.497 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -3.631 5.178 7.538 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -2.567 4.303 6.411 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -3.807 3.420 7.331 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -3.402 4.881 9.966 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -3.549 3.115 9.802 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -2.142 3.818 10.636 1.00 0.00 H new ATOM 551 N ASP A 62 1.661 3.369 8.237 1.00 0.00 N ATOM 552 CA ASP A 62 2.797 4.197 8.613 1.00 0.00 C ATOM 553 C ASP A 62 3.893 4.231 7.545 1.00 0.00 C ATOM 554 O ASP A 62 4.896 4.906 7.722 1.00 0.00 O ATOM 555 CB ASP A 62 3.360 3.736 9.961 1.00 0.00 C ATOM 556 CG ASP A 62 4.194 4.819 10.641 1.00 0.00 C ATOM 557 OD1 ASP A 62 3.695 5.967 10.718 1.00 0.00 O ATOM 558 OD2 ASP A 62 5.307 4.482 11.098 1.00 0.00 O ATOM 0 H ASP A 62 1.593 2.504 8.774 1.00 0.00 H new ATOM 0 HA ASP A 62 2.432 5.220 8.705 1.00 0.00 H new ATOM 0 HB2 ASP A 62 2.538 3.448 10.616 1.00 0.00 H new ATOM 0 HB3 ASP A 62 3.974 2.848 9.811 1.00 0.00 H new ATOM 563 N ILE A 63 3.719 3.547 6.415 1.00 0.00 N ATOM 564 CA ILE A 63 4.595 3.653 5.257 1.00 0.00 C ATOM 565 C ILE A 63 3.909 4.485 4.175 1.00 0.00 C ATOM 566 O ILE A 63 4.563 5.297 3.528 1.00 0.00 O ATOM 567 CB ILE A 63 4.974 2.231 4.808 1.00 0.00 C ATOM 568 CG1 ILE A 63 6.261 1.780 5.517 1.00 0.00 C ATOM 569 CG2 ILE A 63 5.154 2.117 3.289 1.00 0.00 C ATOM 570 CD1 ILE A 63 6.265 0.269 5.760 1.00 0.00 C ATOM 0 H ILE A 63 2.949 2.892 6.280 1.00 0.00 H new ATOM 0 HA ILE A 63 5.523 4.175 5.493 1.00 0.00 H new ATOM 0 HB ILE A 63 4.145 1.580 5.086 1.00 0.00 H new ATOM 0 HG12 ILE A 63 7.126 2.055 4.914 1.00 0.00 H new ATOM 0 HG13 ILE A 63 6.356 2.303 6.468 1.00 0.00 H new ATOM 0 HG21 ILE A 63 5.421 1.092 3.030 1.00 0.00 H new ATOM 0 HG22 ILE A 63 4.223 2.387 2.791 1.00 0.00 H new ATOM 0 HG23 ILE A 63 5.947 2.791 2.965 1.00 0.00 H new ATOM 0 HD11 ILE A 63 7.189 -0.016 6.263 1.00 0.00 H new ATOM 0 HD12 ILE A 63 5.414 -0.001 6.385 1.00 0.00 H new ATOM 0 HD13 ILE A 63 6.195 -0.253 4.806 1.00 0.00 H new ATOM 582 N ILE A 64 2.601 4.331 3.967 1.00 0.00 N ATOM 583 CA ILE A 64 1.876 5.135 2.986 1.00 0.00 C ATOM 584 C ILE A 64 1.854 6.599 3.425 1.00 0.00 C ATOM 585 O ILE A 64 2.175 7.510 2.658 1.00 0.00 O ATOM 586 CB ILE A 64 0.454 4.584 2.826 1.00 0.00 C ATOM 587 CG1 ILE A 64 0.502 3.150 2.284 1.00 0.00 C ATOM 588 CG2 ILE A 64 -0.384 5.453 1.881 1.00 0.00 C ATOM 589 CD1 ILE A 64 -0.694 2.375 2.824 1.00 0.00 C ATOM 0 H ILE A 64 2.022 3.655 4.466 1.00 0.00 H new ATOM 0 HA ILE A 64 2.379 5.081 2.021 1.00 0.00 H new ATOM 0 HB ILE A 64 -0.015 4.594 3.810 1.00 0.00 H new ATOM 0 HG12 ILE A 64 0.484 3.159 1.194 1.00 0.00 H new ATOM 0 HG13 ILE A 64 1.431 2.665 2.584 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -1.385 5.032 1.792 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -0.450 6.465 2.280 1.00 0.00 H new ATOM 0 HG23 ILE A 64 0.087 5.480 0.898 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -0.668 1.354 2.443 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -0.655 2.357 3.913 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -1.616 2.859 2.502 1.00 0.00 H new ATOM 601 N LEU A 65 1.454 6.827 4.677 1.00 0.00 N ATOM 602 CA LEU A 65 1.364 8.170 5.220 1.00 0.00 C ATOM 603 C LEU A 65 2.748 8.835 5.240 1.00 0.00 C ATOM 604 O LEU A 65 2.861 10.022 4.941 1.00 0.00 O ATOM 605 CB LEU A 65 0.744 8.118 6.624 1.00 0.00 C ATOM 606 CG LEU A 65 -0.734 7.678 6.690 1.00 0.00 C ATOM 607 CD1 LEU A 65 -1.140 7.545 8.162 1.00 0.00 C ATOM 608 CD2 LEU A 65 -1.649 8.714 6.045 1.00 0.00 C ATOM 0 H LEU A 65 1.188 6.091 5.331 1.00 0.00 H new ATOM 0 HA LEU A 65 0.720 8.776 4.583 1.00 0.00 H new ATOM 0 HB2 LEU A 65 1.334 7.436 7.236 1.00 0.00 H new ATOM 0 HB3 LEU A 65 0.830 9.107 7.075 1.00 0.00 H new ATOM 0 HG LEU A 65 -0.834 6.733 6.157 1.00 0.00 H new ATOM 0 HD11 LEU A 65 -2.183 7.234 8.225 1.00 0.00 H new ATOM 0 HD12 LEU A 65 -0.509 6.800 8.647 1.00 0.00 H new ATOM 0 HD13 LEU A 65 -1.017 8.506 8.662 1.00 0.00 H new ATOM 0 HD21 LEU A 65 -2.683 8.375 6.107 1.00 0.00 H new ATOM 0 HD22 LEU A 65 -1.547 9.665 6.567 1.00 0.00 H new ATOM 0 HD23 LEU A 65 -1.372 8.843 4.999 1.00 0.00 H new ATOM 620 N ASN A 66 3.792 8.072 5.587 1.00 0.00 N ATOM 621 CA ASN A 66 5.137 8.590 5.846 1.00 0.00 C ATOM 622 C ASN A 66 5.986 8.662 4.579 1.00 0.00 C ATOM 623 O ASN A 66 6.646 9.669 4.337 1.00 0.00 O ATOM 624 CB ASN A 66 5.872 7.687 6.841 1.00 0.00 C ATOM 625 CG ASN A 66 5.415 7.864 8.289 1.00 0.00 C ATOM 626 OD1 ASN A 66 6.167 8.367 9.119 1.00 0.00 O ATOM 627 ND2 ASN A 66 4.187 7.460 8.599 1.00 0.00 N ATOM 0 H ASN A 66 3.722 7.060 5.697 1.00 0.00 H new ATOM 0 HA ASN A 66 5.005 9.595 6.246 1.00 0.00 H new ATOM 0 HB2 ASN A 66 5.727 6.647 6.549 1.00 0.00 H new ATOM 0 HB3 ASN A 66 6.941 7.890 6.780 1.00 0.00 H new ATOM 0 HD21 ASN A 66 3.842 7.564 9.553 1.00 0.00 H new ATOM 0 HD22 ASN A 66 3.590 7.046 7.883 1.00 0.00 H new ATOM 634 N GLY A 67 6.006 7.570 3.811 1.00 0.00 N ATOM 635 CA GLY A 67 6.936 7.317 2.721 1.00 0.00 C ATOM 636 C GLY A 67 8.037 6.361 3.192 1.00 0.00 C ATOM 637 O GLY A 67 8.899 6.762 3.971 1.00 0.00 O ATOM 0 H GLY A 67 5.342 6.807 3.942 1.00 0.00 H new ATOM 0 HA2 GLY A 67 6.406 6.887 1.871 1.00 0.00 H new ATOM 0 HA3 GLY A 67 7.376 8.254 2.381 1.00 0.00 H new ATOM 641 N GLN A 68 8.028 5.100 2.731 1.00 0.00 N ATOM 642 CA GLN A 68 9.210 4.239 2.842 1.00 0.00 C ATOM 643 C GLN A 68 10.381 4.967 2.148 1.00 0.00 C ATOM 644 O GLN A 68 10.142 5.694 1.196 1.00 0.00 O ATOM 645 CB GLN A 68 8.938 2.858 2.194 1.00 0.00 C ATOM 646 CG GLN A 68 10.167 1.951 2.091 1.00 0.00 C ATOM 647 CD GLN A 68 10.876 1.618 3.399 1.00 0.00 C ATOM 648 OE1 GLN A 68 11.303 2.505 4.133 1.00 0.00 O ATOM 649 NE2 GLN A 68 11.059 0.334 3.673 1.00 0.00 N ATOM 0 H GLN A 68 7.224 4.660 2.283 1.00 0.00 H new ATOM 0 HA GLN A 68 9.457 4.053 3.887 1.00 0.00 H new ATOM 0 HB2 GLN A 68 8.171 2.344 2.773 1.00 0.00 H new ATOM 0 HB3 GLN A 68 8.532 3.014 1.194 1.00 0.00 H new ATOM 0 HG2 GLN A 68 9.863 1.016 1.620 1.00 0.00 H new ATOM 0 HG3 GLN A 68 10.887 2.425 1.424 1.00 0.00 H new ATOM 0 HE21 GLN A 68 10.692 -0.379 3.043 1.00 0.00 H new ATOM 0 HE22 GLN A 68 11.567 0.059 4.514 1.00 0.00 H new ATOM 658 N GLY A 69 11.630 4.774 2.581 1.00 0.00 N ATOM 659 CA GLY A 69 12.833 5.465 2.100 1.00 0.00 C ATOM 660 C GLY A 69 12.740 6.155 0.724 1.00 0.00 C ATOM 661 O GLY A 69 12.754 7.381 0.647 1.00 0.00 O ATOM 0 H GLY A 69 11.842 4.097 3.314 1.00 0.00 H new ATOM 0 HA2 GLY A 69 13.110 6.217 2.838 1.00 0.00 H new ATOM 0 HA3 GLY A 69 13.647 4.741 2.062 1.00 0.00 H new ATOM 665 N GLY A 70 12.682 5.378 -0.365 1.00 0.00 N ATOM 666 CA GLY A 70 12.658 5.909 -1.731 1.00 0.00 C ATOM 667 C GLY A 70 11.254 6.278 -2.227 1.00 0.00 C ATOM 668 O GLY A 70 11.099 6.901 -3.275 1.00 0.00 O ATOM 0 H GLY A 70 12.650 4.359 -0.322 1.00 0.00 H new ATOM 0 HA2 GLY A 70 13.294 6.793 -1.778 1.00 0.00 H new ATOM 0 HA3 GLY A 70 13.089 5.170 -2.406 1.00 0.00 H new ATOM 672 N MET A 71 10.224 5.859 -1.496 1.00 0.00 N ATOM 673 CA MET A 71 8.819 6.020 -1.826 1.00 0.00 C ATOM 674 C MET A 71 8.318 7.365 -1.287 1.00 0.00 C ATOM 675 O MET A 71 8.466 7.628 -0.095 1.00 0.00 O ATOM 676 CB MET A 71 8.100 4.859 -1.143 1.00 0.00 C ATOM 677 CG MET A 71 6.581 4.858 -1.232 1.00 0.00 C ATOM 678 SD MET A 71 5.942 3.370 -0.428 1.00 0.00 S ATOM 679 CE MET A 71 4.361 4.022 0.172 1.00 0.00 C ATOM 0 H MET A 71 10.360 5.372 -0.610 1.00 0.00 H new ATOM 0 HA MET A 71 8.641 6.014 -2.901 1.00 0.00 H new ATOM 0 HB2 MET A 71 8.468 3.928 -1.574 1.00 0.00 H new ATOM 0 HB3 MET A 71 8.381 4.855 -0.090 1.00 0.00 H new ATOM 0 HG2 MET A 71 6.176 5.748 -0.752 1.00 0.00 H new ATOM 0 HG3 MET A 71 6.265 4.887 -2.275 1.00 0.00 H new ATOM 0 HE1 MET A 71 3.797 3.223 0.654 1.00 0.00 H new ATOM 0 HE2 MET A 71 4.546 4.820 0.891 1.00 0.00 H new ATOM 0 HE3 MET A 71 3.788 4.415 -0.667 1.00 0.00 H new ATOM 689 N PRO A 72 7.689 8.218 -2.108 1.00 0.00 N ATOM 690 CA PRO A 72 7.114 9.450 -1.604 1.00 0.00 C ATOM 691 C PRO A 72 5.984 9.116 -0.624 1.00 0.00 C ATOM 692 O PRO A 72 5.260 8.142 -0.809 1.00 0.00 O ATOM 693 CB PRO A 72 6.640 10.225 -2.837 1.00 0.00 C ATOM 694 CG PRO A 72 6.458 9.162 -3.923 1.00 0.00 C ATOM 695 CD PRO A 72 7.388 8.018 -3.513 1.00 0.00 C ATOM 0 HA PRO A 72 7.822 10.062 -1.045 1.00 0.00 H new ATOM 0 HB2 PRO A 72 5.706 10.751 -2.638 1.00 0.00 H new ATOM 0 HB3 PRO A 72 7.371 10.976 -3.137 1.00 0.00 H new ATOM 0 HG2 PRO A 72 5.422 8.828 -3.980 1.00 0.00 H new ATOM 0 HG3 PRO A 72 6.721 9.552 -4.906 1.00 0.00 H new ATOM 0 HD2 PRO A 72 6.910 7.052 -3.674 1.00 0.00 H new ATOM 0 HD3 PRO A 72 8.300 8.026 -4.110 1.00 0.00 H new ATOM 703 N GLY A 73 5.843 9.910 0.438 1.00 0.00 N ATOM 704 CA GLY A 73 4.817 9.733 1.434 1.00 0.00 C ATOM 705 C GLY A 73 3.608 10.580 1.090 1.00 0.00 C ATOM 706 O GLY A 73 3.655 11.468 0.240 1.00 0.00 O ATOM 0 H GLY A 73 6.456 10.705 0.622 1.00 0.00 H new ATOM 0 HA2 GLY A 73 4.531 8.683 1.491 1.00 0.00 H new ATOM 0 HA3 GLY A 73 5.200 10.013 2.416 1.00 0.00 H new ATOM 710 N GLY A 74 2.513 10.295 1.778 1.00 0.00 N ATOM 711 CA GLY A 74 1.269 11.034 1.641 1.00 0.00 C ATOM 712 C GLY A 74 0.584 10.774 0.298 1.00 0.00 C ATOM 713 O GLY A 74 -0.304 11.528 -0.090 1.00 0.00 O ATOM 0 H GLY A 74 2.464 9.534 2.456 1.00 0.00 H new ATOM 0 HA2 GLY A 74 0.594 10.757 2.450 1.00 0.00 H new ATOM 0 HA3 GLY A 74 1.469 12.100 1.744 1.00 0.00 H new ATOM 717 N ILE A 75 0.963 9.687 -0.385 1.00 0.00 N ATOM 718 CA ILE A 75 0.333 9.222 -1.617 1.00 0.00 C ATOM 719 C ILE A 75 -1.173 9.039 -1.398 1.00 0.00 C ATOM 720 O ILE A 75 -1.976 9.287 -2.300 1.00 0.00 O ATOM 721 CB ILE A 75 1.020 7.912 -2.052 1.00 0.00 C ATOM 722 CG1 ILE A 75 2.445 8.211 -2.552 1.00 0.00 C ATOM 723 CG2 ILE A 75 0.217 7.185 -3.140 1.00 0.00 C ATOM 724 CD1 ILE A 75 3.282 6.935 -2.660 1.00 0.00 C ATOM 0 H ILE A 75 1.737 9.094 -0.084 1.00 0.00 H new ATOM 0 HA ILE A 75 0.452 9.957 -2.413 1.00 0.00 H new ATOM 0 HB ILE A 75 1.070 7.254 -1.185 1.00 0.00 H new ATOM 0 HG12 ILE A 75 2.395 8.698 -3.526 1.00 0.00 H new ATOM 0 HG13 ILE A 75 2.931 8.910 -1.871 1.00 0.00 H new ATOM 0 HG21 ILE A 75 0.733 6.267 -3.421 1.00 0.00 H new ATOM 0 HG22 ILE A 75 -0.775 6.942 -2.759 1.00 0.00 H new ATOM 0 HG23 ILE A 75 0.122 7.829 -4.014 1.00 0.00 H new ATOM 0 HD11 ILE A 75 4.282 7.185 -3.016 1.00 0.00 H new ATOM 0 HD12 ILE A 75 3.353 6.462 -1.680 1.00 0.00 H new ATOM 0 HD13 ILE A 75 2.809 6.248 -3.361 1.00 0.00 H new ATOM 736 N ALA A 76 -1.539 8.587 -0.196 1.00 0.00 N ATOM 737 CA ALA A 76 -2.899 8.434 0.277 1.00 0.00 C ATOM 738 C ALA A 76 -2.870 8.884 1.737 1.00 0.00 C ATOM 739 O ALA A 76 -1.837 8.722 2.389 1.00 0.00 O ATOM 740 CB ALA A 76 -3.310 6.966 0.106 1.00 0.00 C ATOM 0 H ALA A 76 -0.852 8.306 0.503 1.00 0.00 H new ATOM 0 HA ALA A 76 -3.632 9.025 -0.272 1.00 0.00 H new ATOM 0 HB1 ALA A 76 -4.333 6.831 0.457 1.00 0.00 H new ATOM 0 HB2 ALA A 76 -3.249 6.691 -0.947 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -2.640 6.331 0.686 1.00 0.00 H new ATOM 746 N LYS A 77 -3.951 9.496 2.236 1.00 0.00 N ATOM 747 CA LYS A 77 -4.051 10.011 3.594 1.00 0.00 C ATOM 748 C LYS A 77 -5.460 9.800 4.152 1.00 0.00 C ATOM 749 O LYS A 77 -6.421 9.696 3.395 1.00 0.00 O ATOM 750 CB LYS A 77 -3.655 11.495 3.617 1.00 0.00 C ATOM 751 CG LYS A 77 -2.133 11.662 3.710 1.00 0.00 C ATOM 752 CD LYS A 77 -1.724 13.142 3.755 1.00 0.00 C ATOM 753 CE LYS A 77 -0.574 13.348 4.756 1.00 0.00 C ATOM 754 NZ LYS A 77 -0.110 14.750 4.794 1.00 0.00 N ATOM 0 H LYS A 77 -4.798 9.647 1.688 1.00 0.00 H new ATOM 0 HA LYS A 77 -3.362 9.461 4.235 1.00 0.00 H new ATOM 0 HB2 LYS A 77 -4.023 11.986 2.716 1.00 0.00 H new ATOM 0 HB3 LYS A 77 -4.130 11.988 4.465 1.00 0.00 H new ATOM 0 HG2 LYS A 77 -1.766 11.156 4.603 1.00 0.00 H new ATOM 0 HG3 LYS A 77 -1.661 11.180 2.854 1.00 0.00 H new ATOM 0 HD2 LYS A 77 -1.415 13.471 2.763 1.00 0.00 H new ATOM 0 HD3 LYS A 77 -2.579 13.754 4.042 1.00 0.00 H new ATOM 0 HE2 LYS A 77 -0.903 13.049 5.751 1.00 0.00 H new ATOM 0 HE3 LYS A 77 0.259 12.699 4.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 0.665 14.841 5.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 0.229 15.029 3.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 -0.897 15.369 5.076 1.00 0.00 H new ATOM 768 N GLY A 78 -5.576 9.728 5.482 1.00 0.00 N ATOM 769 CA GLY A 78 -6.844 9.503 6.164 1.00 0.00 C ATOM 770 C GLY A 78 -7.499 8.214 5.675 1.00 0.00 C ATOM 771 O GLY A 78 -6.808 7.218 5.456 1.00 0.00 O ATOM 0 H GLY A 78 -4.783 9.826 6.116 1.00 0.00 H new ATOM 0 HA2 GLY A 78 -6.679 9.447 7.240 1.00 0.00 H new ATOM 0 HA3 GLY A 78 -7.512 10.346 5.987 1.00 0.00 H new ATOM 775 N ALA A 79 -8.816 8.267 5.431 1.00 0.00 N ATOM 776 CA ALA A 79 -9.612 7.150 4.936 1.00 0.00 C ATOM 777 C ALA A 79 -8.926 6.428 3.779 1.00 0.00 C ATOM 778 O ALA A 79 -8.983 5.205 3.706 1.00 0.00 O ATOM 779 CB ALA A 79 -10.998 7.640 4.507 1.00 0.00 C ATOM 0 H ALA A 79 -9.366 9.113 5.578 1.00 0.00 H new ATOM 0 HA ALA A 79 -9.717 6.434 5.751 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -11.584 6.798 4.139 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -11.505 8.090 5.361 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -10.893 8.382 3.716 1.00 0.00 H new ATOM 785 N GLU A 80 -8.272 7.181 2.889 1.00 0.00 N ATOM 786 CA GLU A 80 -7.487 6.639 1.794 1.00 0.00 C ATOM 787 C GLU A 80 -6.489 5.605 2.345 1.00 0.00 C ATOM 788 O GLU A 80 -6.546 4.422 2.008 1.00 0.00 O ATOM 789 CB GLU A 80 -6.777 7.806 1.075 1.00 0.00 C ATOM 790 CG GLU A 80 -6.717 7.699 -0.453 1.00 0.00 C ATOM 791 CD GLU A 80 -7.965 8.240 -1.139 1.00 0.00 C ATOM 792 OE1 GLU A 80 -8.960 8.480 -0.421 1.00 0.00 O ATOM 793 OE2 GLU A 80 -7.885 8.423 -2.372 1.00 0.00 O ATOM 0 H GLU A 80 -8.278 8.201 2.917 1.00 0.00 H new ATOM 0 HA GLU A 80 -8.122 6.127 1.071 1.00 0.00 H new ATOM 0 HB2 GLU A 80 -7.284 8.734 1.337 1.00 0.00 H new ATOM 0 HB3 GLU A 80 -5.759 7.880 1.457 1.00 0.00 H new ATOM 0 HG2 GLU A 80 -5.845 8.244 -0.816 1.00 0.00 H new ATOM 0 HG3 GLU A 80 -6.579 6.655 -0.733 1.00 0.00 H new ATOM 800 N ALA A 81 -5.573 6.049 3.213 1.00 0.00 N ATOM 801 CA ALA A 81 -4.489 5.225 3.707 1.00 0.00 C ATOM 802 C ALA A 81 -5.010 4.157 4.667 1.00 0.00 C ATOM 803 O ALA A 81 -4.494 3.046 4.667 1.00 0.00 O ATOM 804 CB ALA A 81 -3.439 6.116 4.366 1.00 0.00 C ATOM 0 H ALA A 81 -5.572 6.997 3.588 1.00 0.00 H new ATOM 0 HA ALA A 81 -4.023 4.699 2.873 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -2.621 5.500 4.739 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -3.053 6.826 3.634 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -3.892 6.659 5.195 1.00 0.00 H new ATOM 810 N GLU A 82 -6.025 4.477 5.473 1.00 0.00 N ATOM 811 CA GLU A 82 -6.660 3.517 6.371 1.00 0.00 C ATOM 812 C GLU A 82 -7.253 2.362 5.564 1.00 0.00 C ATOM 813 O GLU A 82 -6.991 1.189 5.841 1.00 0.00 O ATOM 814 CB GLU A 82 -7.735 4.228 7.196 1.00 0.00 C ATOM 815 CG GLU A 82 -7.108 5.170 8.231 1.00 0.00 C ATOM 816 CD GLU A 82 -8.163 6.058 8.877 1.00 0.00 C ATOM 817 OE1 GLU A 82 -9.228 5.507 9.230 1.00 0.00 O ATOM 818 OE2 GLU A 82 -7.899 7.276 8.973 1.00 0.00 O ATOM 0 H GLU A 82 -6.429 5.413 5.519 1.00 0.00 H new ATOM 0 HA GLU A 82 -5.919 3.102 7.054 1.00 0.00 H new ATOM 0 HB2 GLU A 82 -8.389 4.795 6.534 1.00 0.00 H new ATOM 0 HB3 GLU A 82 -8.356 3.489 7.702 1.00 0.00 H new ATOM 0 HG2 GLU A 82 -6.601 4.585 8.999 1.00 0.00 H new ATOM 0 HG3 GLU A 82 -6.351 5.790 7.751 1.00 0.00 H new ATOM 825 N ALA A 83 -8.043 2.705 4.544 1.00 0.00 N ATOM 826 CA ALA A 83 -8.629 1.731 3.645 1.00 0.00 C ATOM 827 C ALA A 83 -7.522 0.877 3.033 1.00 0.00 C ATOM 828 O ALA A 83 -7.613 -0.350 3.102 1.00 0.00 O ATOM 829 CB ALA A 83 -9.490 2.427 2.589 1.00 0.00 C ATOM 0 H ALA A 83 -8.290 3.670 4.325 1.00 0.00 H new ATOM 0 HA ALA A 83 -9.293 1.066 4.197 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -9.922 1.681 1.922 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -10.290 2.982 3.080 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -8.872 3.115 2.012 1.00 0.00 H new ATOM 835 N VAL A 84 -6.468 1.506 2.482 1.00 0.00 N ATOM 836 CA VAL A 84 -5.309 0.747 2.022 1.00 0.00 C ATOM 837 C VAL A 84 -4.845 -0.209 3.115 1.00 0.00 C ATOM 838 O VAL A 84 -4.828 -1.404 2.881 1.00 0.00 O ATOM 839 CB VAL A 84 -4.120 1.606 1.555 1.00 0.00 C ATOM 840 CG1 VAL A 84 -2.955 0.666 1.208 1.00 0.00 C ATOM 841 CG2 VAL A 84 -4.399 2.431 0.298 1.00 0.00 C ATOM 0 H VAL A 84 -6.401 2.515 2.350 1.00 0.00 H new ATOM 0 HA VAL A 84 -5.651 0.202 1.142 1.00 0.00 H new ATOM 0 HB VAL A 84 -3.905 2.296 2.370 1.00 0.00 H new ATOM 0 HG11 VAL A 84 -2.100 1.254 0.874 1.00 0.00 H new ATOM 0 HG12 VAL A 84 -2.677 0.090 2.091 1.00 0.00 H new ATOM 0 HG13 VAL A 84 -3.261 -0.014 0.413 1.00 0.00 H new ATOM 0 HG21 VAL A 84 -3.511 3.007 0.036 1.00 0.00 H new ATOM 0 HG22 VAL A 84 -4.655 1.764 -0.525 1.00 0.00 H new ATOM 0 HG23 VAL A 84 -5.230 3.111 0.486 1.00 0.00 H new ATOM 851 N ALA A 85 -4.431 0.296 4.276 1.00 0.00 N ATOM 852 CA ALA A 85 -3.830 -0.485 5.348 1.00 0.00 C ATOM 853 C ALA A 85 -4.652 -1.739 5.646 1.00 0.00 C ATOM 854 O ALA A 85 -4.123 -2.849 5.600 1.00 0.00 O ATOM 855 CB ALA A 85 -3.699 0.404 6.583 1.00 0.00 C ATOM 0 H ALA A 85 -4.508 1.288 4.500 1.00 0.00 H new ATOM 0 HA ALA A 85 -2.841 -0.826 5.042 1.00 0.00 H new ATOM 0 HB1 ALA A 85 -3.250 -0.167 7.396 1.00 0.00 H new ATOM 0 HB2 ALA A 85 -3.067 1.261 6.349 1.00 0.00 H new ATOM 0 HB3 ALA A 85 -4.686 0.753 6.886 1.00 0.00 H new ATOM 861 N ALA A 86 -5.948 -1.564 5.915 1.00 0.00 N ATOM 862 CA ALA A 86 -6.844 -2.682 6.183 1.00 0.00 C ATOM 863 C ALA A 86 -6.852 -3.668 5.011 1.00 0.00 C ATOM 864 O ALA A 86 -6.605 -4.860 5.185 1.00 0.00 O ATOM 865 CB ALA A 86 -8.253 -2.154 6.468 1.00 0.00 C ATOM 0 H ALA A 86 -6.399 -0.650 5.952 1.00 0.00 H new ATOM 0 HA ALA A 86 -6.487 -3.220 7.061 1.00 0.00 H new ATOM 0 HB1 ALA A 86 -8.922 -2.991 6.668 1.00 0.00 H new ATOM 0 HB2 ALA A 86 -8.226 -1.495 7.336 1.00 0.00 H new ATOM 0 HB3 ALA A 86 -8.615 -1.599 5.603 1.00 0.00 H new ATOM 871 N TRP A 87 -7.136 -3.168 3.808 1.00 0.00 N ATOM 872 CA TRP A 87 -7.221 -3.979 2.601 1.00 0.00 C ATOM 873 C TRP A 87 -5.916 -4.735 2.332 1.00 0.00 C ATOM 874 O TRP A 87 -5.926 -5.895 1.939 1.00 0.00 O ATOM 875 CB TRP A 87 -7.569 -3.043 1.449 1.00 0.00 C ATOM 876 CG TRP A 87 -7.438 -3.604 0.072 1.00 0.00 C ATOM 877 CD1 TRP A 87 -8.361 -4.315 -0.613 1.00 0.00 C ATOM 878 CD2 TRP A 87 -6.335 -3.416 -0.854 1.00 0.00 C ATOM 879 NE1 TRP A 87 -7.803 -4.781 -1.785 1.00 0.00 N ATOM 880 CE2 TRP A 87 -6.547 -4.252 -1.984 1.00 0.00 C ATOM 881 CE3 TRP A 87 -5.170 -2.626 -0.873 1.00 0.00 C ATOM 882 CZ2 TRP A 87 -5.579 -4.366 -2.987 1.00 0.00 C ATOM 883 CZ3 TRP A 87 -4.428 -2.518 -2.063 1.00 0.00 C ATOM 884 CH2 TRP A 87 -4.777 -3.255 -3.196 1.00 0.00 C ATOM 0 H TRP A 87 -7.315 -2.177 3.646 1.00 0.00 H new ATOM 0 HA TRP A 87 -7.990 -4.743 2.717 1.00 0.00 H new ATOM 0 HB2 TRP A 87 -8.596 -2.704 1.583 1.00 0.00 H new ATOM 0 HB3 TRP A 87 -6.931 -2.162 1.521 1.00 0.00 H new ATOM 0 HD1 TRP A 87 -9.377 -4.491 -0.293 1.00 0.00 H new ATOM 0 HE1 TRP A 87 -8.261 -5.433 -2.422 1.00 0.00 H new ATOM 0 HE3 TRP A 87 -4.849 -2.107 0.018 1.00 0.00 H new ATOM 0 HZ2 TRP A 87 -5.463 -5.270 -3.567 1.00 0.00 H new ATOM 0 HZ3 TRP A 87 -3.576 -1.855 -2.101 1.00 0.00 H new ATOM 0 HH2 TRP A 87 -4.440 -2.974 -4.183 1.00 0.00 H new ATOM 895 N LEU A 88 -4.780 -4.076 2.537 1.00 0.00 N ATOM 896 CA LEU A 88 -3.469 -4.635 2.287 1.00 0.00 C ATOM 897 C LEU A 88 -3.181 -5.706 3.331 1.00 0.00 C ATOM 898 O LEU A 88 -2.770 -6.807 2.985 1.00 0.00 O ATOM 899 CB LEU A 88 -2.409 -3.531 2.240 1.00 0.00 C ATOM 900 CG LEU A 88 -1.496 -3.644 1.016 1.00 0.00 C ATOM 901 CD1 LEU A 88 -0.622 -4.883 1.038 1.00 0.00 C ATOM 902 CD2 LEU A 88 -2.156 -3.472 -0.335 1.00 0.00 C ATOM 0 H LEU A 88 -4.752 -3.119 2.889 1.00 0.00 H new ATOM 0 HA LEU A 88 -3.440 -5.113 1.308 1.00 0.00 H new ATOM 0 HB2 LEU A 88 -2.902 -2.559 2.233 1.00 0.00 H new ATOM 0 HB3 LEU A 88 -1.804 -3.574 3.146 1.00 0.00 H new ATOM 0 HG LEU A 88 -0.860 -2.766 1.126 1.00 0.00 H new ATOM 0 HD11 LEU A 88 0.001 -4.905 0.144 1.00 0.00 H new ATOM 0 HD12 LEU A 88 0.014 -4.864 1.923 1.00 0.00 H new ATOM 0 HD13 LEU A 88 -1.252 -5.772 1.063 1.00 0.00 H new ATOM 0 HD21 LEU A 88 -1.408 -3.573 -1.121 1.00 0.00 H new ATOM 0 HD22 LEU A 88 -2.924 -4.235 -0.465 1.00 0.00 H new ATOM 0 HD23 LEU A 88 -2.612 -2.484 -0.394 1.00 0.00 H new ATOM 914 N ALA A 89 -3.468 -5.419 4.601 1.00 0.00 N ATOM 915 CA ALA A 89 -3.400 -6.396 5.680 1.00 0.00 C ATOM 916 C ALA A 89 -4.316 -7.595 5.430 1.00 0.00 C ATOM 917 O ALA A 89 -3.990 -8.709 5.827 1.00 0.00 O ATOM 918 CB ALA A 89 -3.708 -5.728 7.012 1.00 0.00 C ATOM 0 H ALA A 89 -3.757 -4.491 4.909 1.00 0.00 H new ATOM 0 HA ALA A 89 -2.383 -6.786 5.714 1.00 0.00 H new ATOM 0 HB1 ALA A 89 -3.654 -6.468 7.811 1.00 0.00 H new ATOM 0 HB2 ALA A 89 -2.981 -4.938 7.199 1.00 0.00 H new ATOM 0 HB3 ALA A 89 -4.710 -5.299 6.981 1.00 0.00 H new ATOM 924 N GLU A 90 -5.446 -7.378 4.757 1.00 0.00 N ATOM 925 CA GLU A 90 -6.346 -8.443 4.333 1.00 0.00 C ATOM 926 C GLU A 90 -5.738 -9.235 3.162 1.00 0.00 C ATOM 927 O GLU A 90 -6.088 -10.396 2.955 1.00 0.00 O ATOM 928 CB GLU A 90 -7.708 -7.799 4.011 1.00 0.00 C ATOM 929 CG GLU A 90 -8.782 -8.753 3.458 1.00 0.00 C ATOM 930 CD GLU A 90 -8.925 -8.690 1.935 1.00 0.00 C ATOM 931 OE1 GLU A 90 -7.886 -8.647 1.239 1.00 0.00 O ATOM 932 OE2 GLU A 90 -10.078 -8.697 1.463 1.00 0.00 O ATOM 0 H GLU A 90 -5.763 -6.446 4.489 1.00 0.00 H new ATOM 0 HA GLU A 90 -6.495 -9.180 5.122 1.00 0.00 H new ATOM 0 HB2 GLU A 90 -8.093 -7.334 4.919 1.00 0.00 H new ATOM 0 HB3 GLU A 90 -7.550 -7.000 3.286 1.00 0.00 H new ATOM 0 HG2 GLU A 90 -8.536 -9.774 3.751 1.00 0.00 H new ATOM 0 HG3 GLU A 90 -9.742 -8.513 3.916 1.00 0.00 H new ATOM 939 N LYS A 91 -4.783 -8.654 2.427 1.00 0.00 N ATOM 940 CA LYS A 91 -4.419 -9.051 1.072 1.00 0.00 C ATOM 941 C LYS A 91 -3.727 -10.415 0.893 1.00 0.00 C ATOM 942 O LYS A 91 -3.130 -10.681 -0.149 1.00 0.00 O ATOM 943 CB LYS A 91 -3.693 -7.915 0.335 1.00 0.00 C ATOM 944 CG LYS A 91 -3.828 -7.923 -1.198 1.00 0.00 C ATOM 945 CD LYS A 91 -5.300 -7.951 -1.637 1.00 0.00 C ATOM 946 CE LYS A 91 -5.870 -9.384 -1.679 1.00 0.00 C ATOM 947 NZ LYS A 91 -7.263 -9.430 -1.176 1.00 0.00 N ATOM 0 H LYS A 91 -4.228 -7.871 2.774 1.00 0.00 H new ATOM 0 HA LYS A 91 -5.382 -9.231 0.594 1.00 0.00 H new ATOM 0 HB2 LYS A 91 -4.070 -6.964 0.710 1.00 0.00 H new ATOM 0 HB3 LYS A 91 -2.634 -7.960 0.589 1.00 0.00 H new ATOM 0 HG2 LYS A 91 -3.341 -7.039 -1.611 1.00 0.00 H new ATOM 0 HG3 LYS A 91 -3.310 -8.792 -1.605 1.00 0.00 H new ATOM 0 HD2 LYS A 91 -5.893 -7.346 -0.951 1.00 0.00 H new ATOM 0 HD3 LYS A 91 -5.392 -7.497 -2.624 1.00 0.00 H new ATOM 0 HE2 LYS A 91 -5.839 -9.759 -2.702 1.00 0.00 H new ATOM 0 HE3 LYS A 91 -5.243 -10.044 -1.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 -7.540 -10.419 -1.010 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 -7.328 -8.898 -0.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 -7.900 -9.006 -1.880 1.00 0.00 H new ATOM 961 N LYS A 92 -3.646 -11.204 1.947 1.00 0.00 N ATOM 962 CA LYS A 92 -2.391 -11.783 2.363 1.00 0.00 C ATOM 963 C LYS A 92 -2.367 -13.309 2.248 1.00 0.00 C ATOM 964 O LYS A 92 -3.404 -13.929 2.574 1.00 0.00 O ATOM 965 CB LYS A 92 -2.177 -11.236 3.762 1.00 0.00 C ATOM 966 CG LYS A 92 -3.169 -11.735 4.826 1.00 0.00 C ATOM 967 CD LYS A 92 -2.646 -11.393 6.224 1.00 0.00 C ATOM 968 CE LYS A 92 -3.769 -11.490 7.267 1.00 0.00 C ATOM 969 NZ LYS A 92 -3.302 -11.050 8.595 1.00 0.00 N ATOM 970 OXT LYS A 92 -1.305 -13.831 1.840 1.00 0.00 O ATOM 0 H LYS A 92 -4.442 -11.458 2.532 1.00 0.00 H new ATOM 0 HA LYS A 92 -1.561 -11.509 1.712 1.00 0.00 H new ATOM 0 HB2 LYS A 92 -1.167 -11.492 4.083 1.00 0.00 H new ATOM 0 HB3 LYS A 92 -2.232 -10.148 3.721 1.00 0.00 H new ATOM 0 HG2 LYS A 92 -4.145 -11.275 4.670 1.00 0.00 H new ATOM 0 HG3 LYS A 92 -3.305 -12.812 4.732 1.00 0.00 H new ATOM 0 HD2 LYS A 92 -1.837 -12.073 6.490 1.00 0.00 H new ATOM 0 HD3 LYS A 92 -2.229 -10.386 6.225 1.00 0.00 H new ATOM 0 HE2 LYS A 92 -4.614 -10.877 6.954 1.00 0.00 H new ATOM 0 HE3 LYS A 92 -4.126 -12.518 7.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 92 -4.081 -11.126 9.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 92 -2.511 -11.652 8.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 92 -2.984 -10.061 8.541 1.00 0.00 H new