USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 472 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 57 THR OG1 : rot 77:sc= 0.973 USER MOD Set 1.2: A 61 GLN : amide:sc= -0.605 X(o=0.37,f=-0.063) USER MOD Set 2.1: A 5 GLN :FLIP amide:sc= 1.02 F(o=-1.2,f=2.2) USER MOD Set 2.2: A 35 THR OG1 : rot -165:sc= 1.21 USER MOD Single : A 6 LYS NZ :NH3+ 168:sc= 1.26 (180deg=1.13) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN :FLIP amide:sc= -0.19 F(o=-2.2!,f=-0.19) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00584) USER MOD Single : A 29 LYS NZ :NH3+ -149:sc= 1.17 (180deg=1.01) USER MOD Single : A 31 MET CE :methyl -178:sc=-0.00613 (180deg=-0.00953) USER MOD Single : A 38 ASN : amide:sc= -0.134 X(o=-0.13,f=-0.057) USER MOD Single : A 40 ASN : amide:sc= -0.221 K(o=-0.22,f=-2.7!) USER MOD Single : A 43 THR OG1 : rot 180:sc=-0.00946 USER MOD Single : A 45 THR OG1 : rot 74:sc= 1.26 USER MOD Single : A 47 ASN : amide:sc= -0.407 X(o=-0.41,f=-0.77) USER MOD Single : A 50 TYR OH : rot 165:sc= 0 USER MOD Single : A 55 THR OG1 : rot -160:sc= -0.677 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 HIS :FLIP no HD1:sc= -0.0914 F(o=-1.5,f=-0.091) USER MOD ----------------------------------------------------------------- ATOM 65 N GLN A 5 2.314 3.948 -15.499 1.00 0.45 N ATOM 66 CA GLN A 5 2.052 3.539 -14.135 1.00 0.32 C ATOM 67 C GLN A 5 0.561 3.346 -13.898 1.00 0.26 C ATOM 68 O GLN A 5 -0.250 3.637 -14.778 1.00 0.32 O ATOM 69 CB GLN A 5 2.643 4.575 -13.183 1.00 0.37 C ATOM 70 CG GLN A 5 1.955 5.950 -13.237 1.00 0.54 C ATOM 71 CD GLN A 5 2.632 6.966 -12.321 1.00 0.70 C ATOM 72 OE1 GLN A 5 3.435 6.492 -11.375 1.00 1.11 O flip ATOM 73 NE2 GLN A 5 2.426 8.166 -12.457 1.00 0.53 N flip ATOM 0 HA GLN A 5 2.527 2.576 -13.947 1.00 0.32 H new ATOM 0 HB2 GLN A 5 2.583 4.191 -12.165 1.00 0.37 H new ATOM 0 HB3 GLN A 5 3.701 4.702 -13.414 1.00 0.37 H new ATOM 0 HG2 GLN A 5 1.967 6.321 -14.262 1.00 0.54 H new ATOM 0 HG3 GLN A 5 0.909 5.843 -12.949 1.00 0.54 H new ATOM 0 HE21 GLN A 5 1.803 8.496 -13.194 1.00 0.53 H new ATOM 0 HE22 GLN A 5 2.877 8.835 -11.833 1.00 0.53 H new ATOM 82 N LYS A 6 0.181 2.912 -12.692 1.00 0.27 N ATOM 83 CA LYS A 6 -1.219 2.890 -12.326 1.00 0.29 C ATOM 84 C LYS A 6 -1.411 3.028 -10.818 1.00 0.27 C ATOM 85 O LYS A 6 -0.503 2.761 -10.030 1.00 0.28 O ATOM 86 CB LYS A 6 -1.870 1.602 -12.855 1.00 0.35 C ATOM 87 CG LYS A 6 -3.312 1.864 -13.312 1.00 1.11 C ATOM 88 CD LYS A 6 -4.295 0.815 -12.769 1.00 1.68 C ATOM 89 CE LYS A 6 -5.725 1.379 -12.655 1.00 2.74 C ATOM 90 NZ LYS A 6 -6.413 0.882 -11.445 1.00 4.10 N ATOM 0 H LYS A 6 0.820 2.578 -11.970 1.00 0.27 H new ATOM 0 HA LYS A 6 -1.709 3.749 -12.784 1.00 0.29 H new ATOM 0 HB2 LYS A 6 -1.286 1.210 -13.688 1.00 0.35 H new ATOM 0 HB3 LYS A 6 -1.864 0.840 -12.075 1.00 0.35 H new ATOM 0 HG2 LYS A 6 -3.622 2.855 -12.980 1.00 1.11 H new ATOM 0 HG3 LYS A 6 -3.351 1.866 -14.401 1.00 1.11 H new ATOM 0 HD2 LYS A 6 -4.298 -0.055 -13.426 1.00 1.68 H new ATOM 0 HD3 LYS A 6 -3.959 0.474 -11.790 1.00 1.68 H new ATOM 0 HE2 LYS A 6 -5.686 2.468 -12.630 1.00 2.74 H new ATOM 0 HE3 LYS A 6 -6.298 1.101 -13.540 1.00 2.74 H new ATOM 0 HZ1 LYS A 6 -7.283 1.430 -11.291 1.00 4.10 H new ATOM 0 HZ2 LYS A 6 -6.654 -0.122 -11.570 1.00 4.10 H new ATOM 0 HZ3 LYS A 6 -5.787 0.988 -10.621 1.00 4.10 H new ATOM 104 N GLU A 7 -2.632 3.421 -10.448 1.00 0.30 N ATOM 105 CA GLU A 7 -3.157 3.373 -9.099 1.00 0.32 C ATOM 106 C GLU A 7 -3.711 1.970 -8.849 1.00 0.33 C ATOM 107 O GLU A 7 -4.543 1.481 -9.619 1.00 0.60 O ATOM 108 CB GLU A 7 -4.246 4.444 -8.924 1.00 0.42 C ATOM 109 CG GLU A 7 -5.252 4.523 -10.087 1.00 0.54 C ATOM 110 CD GLU A 7 -6.492 5.310 -9.689 1.00 1.20 C ATOM 111 OE1 GLU A 7 -7.211 4.795 -8.807 1.00 2.49 O ATOM 112 OE2 GLU A 7 -6.704 6.382 -10.291 1.00 2.16 O ATOM 0 H GLU A 7 -3.304 3.797 -11.117 1.00 0.30 H new ATOM 0 HA GLU A 7 -2.371 3.581 -8.373 1.00 0.32 H new ATOM 0 HB2 GLU A 7 -4.791 4.244 -8.001 1.00 0.42 H new ATOM 0 HB3 GLU A 7 -3.767 5.416 -8.807 1.00 0.42 H new ATOM 0 HG2 GLU A 7 -4.780 4.995 -10.949 1.00 0.54 H new ATOM 0 HG3 GLU A 7 -5.539 3.517 -10.392 1.00 0.54 H new ATOM 119 N ILE A 8 -3.279 1.318 -7.773 1.00 0.26 N ATOM 120 CA ILE A 8 -3.979 0.165 -7.226 1.00 0.26 C ATOM 121 C ILE A 8 -4.609 0.628 -5.916 1.00 0.35 C ATOM 122 O ILE A 8 -4.119 1.586 -5.315 1.00 0.36 O ATOM 123 CB ILE A 8 -3.009 -1.026 -7.071 1.00 0.29 C ATOM 124 CG1 ILE A 8 -3.643 -2.343 -7.546 1.00 0.47 C ATOM 125 CG2 ILE A 8 -2.518 -1.193 -5.630 1.00 0.49 C ATOM 126 CD1 ILE A 8 -3.640 -2.441 -9.074 1.00 1.22 C ATOM 0 H ILE A 8 -2.436 1.575 -7.259 1.00 0.26 H new ATOM 0 HA ILE A 8 -4.766 -0.201 -7.885 1.00 0.26 H new ATOM 0 HB ILE A 8 -2.152 -0.795 -7.703 1.00 0.29 H new ATOM 0 HG12 ILE A 8 -3.096 -3.186 -7.124 1.00 0.47 H new ATOM 0 HG13 ILE A 8 -4.666 -2.411 -7.177 1.00 0.47 H new ATOM 0 HG21 ILE A 8 -1.839 -2.044 -5.573 1.00 0.49 H new ATOM 0 HG22 ILE A 8 -1.995 -0.289 -5.317 1.00 0.49 H new ATOM 0 HG23 ILE A 8 -3.370 -1.365 -4.973 1.00 0.49 H new ATOM 0 HD11 ILE A 8 -4.095 -3.383 -9.379 1.00 1.22 H new ATOM 0 HD12 ILE A 8 -4.209 -1.611 -9.493 1.00 1.22 H new ATOM 0 HD13 ILE A 8 -2.614 -2.398 -9.439 1.00 1.22 H new ATOM 138 N ALA A 9 -5.675 -0.044 -5.475 1.00 0.44 N ATOM 139 CA ALA A 9 -6.310 0.226 -4.195 1.00 0.56 C ATOM 140 C ALA A 9 -6.908 -1.055 -3.636 1.00 0.44 C ATOM 141 O ALA A 9 -7.436 -1.858 -4.404 1.00 0.43 O ATOM 142 CB ALA A 9 -7.378 1.312 -4.342 1.00 0.73 C ATOM 0 H ALA A 9 -6.120 -0.794 -6.004 1.00 0.44 H new ATOM 0 HA ALA A 9 -5.558 0.592 -3.496 1.00 0.56 H new ATOM 0 HB1 ALA A 9 -7.842 1.500 -3.374 1.00 0.73 H new ATOM 0 HB2 ALA A 9 -6.916 2.229 -4.707 1.00 0.73 H new ATOM 0 HB3 ALA A 9 -8.138 0.981 -5.050 1.00 0.73 H new ATOM 148 N MET A 10 -6.787 -1.258 -2.322 1.00 0.39 N ATOM 149 CA MET A 10 -7.272 -2.461 -1.658 1.00 0.38 C ATOM 150 C MET A 10 -7.507 -2.213 -0.167 1.00 0.38 C ATOM 151 O MET A 10 -7.086 -1.181 0.361 1.00 0.38 O ATOM 152 CB MET A 10 -6.315 -3.631 -1.907 1.00 0.57 C ATOM 153 CG MET A 10 -4.895 -3.341 -1.413 1.00 0.71 C ATOM 154 SD MET A 10 -3.834 -2.382 -2.519 1.00 1.26 S ATOM 155 CE MET A 10 -3.030 -1.288 -1.331 1.00 1.62 C ATOM 0 H MET A 10 -6.348 -0.588 -1.690 1.00 0.39 H new ATOM 0 HA MET A 10 -8.238 -2.730 -2.086 1.00 0.38 H new ATOM 0 HB2 MET A 10 -6.696 -4.521 -1.406 1.00 0.57 H new ATOM 0 HB3 MET A 10 -6.287 -3.853 -2.974 1.00 0.57 H new ATOM 0 HG2 MET A 10 -4.966 -2.810 -0.464 1.00 0.71 H new ATOM 0 HG3 MET A 10 -4.404 -4.293 -1.210 1.00 0.71 H new ATOM 0 HE1 MET A 10 -2.339 -0.628 -1.855 1.00 1.62 H new ATOM 0 HE2 MET A 10 -3.784 -0.691 -0.818 1.00 1.62 H new ATOM 0 HE3 MET A 10 -2.481 -1.884 -0.602 1.00 1.62 H new ATOM 165 N GLN A 11 -8.157 -3.176 0.499 1.00 0.46 N ATOM 166 CA GLN A 11 -8.429 -3.100 1.925 1.00 0.42 C ATOM 167 C GLN A 11 -7.199 -3.609 2.670 1.00 0.35 C ATOM 168 O GLN A 11 -6.435 -4.421 2.133 1.00 0.40 O ATOM 169 CB GLN A 11 -9.706 -3.848 2.366 1.00 0.49 C ATOM 170 CG GLN A 11 -10.742 -4.173 1.279 1.00 0.57 C ATOM 171 CD GLN A 11 -10.403 -5.505 0.618 1.00 1.23 C ATOM 172 OE1 GLN A 11 -9.832 -5.467 -0.578 1.00 2.44 O flip ATOM 173 NE2 GLN A 11 -10.602 -6.561 1.207 1.00 0.85 N flip ATOM 0 H GLN A 11 -8.506 -4.026 0.057 1.00 0.46 H new ATOM 0 HA GLN A 11 -8.628 -2.057 2.173 1.00 0.42 H new ATOM 0 HB2 GLN A 11 -9.404 -4.784 2.835 1.00 0.49 H new ATOM 0 HB3 GLN A 11 -10.198 -3.251 3.134 1.00 0.49 H new ATOM 0 HG2 GLN A 11 -11.739 -4.218 1.717 1.00 0.57 H new ATOM 0 HG3 GLN A 11 -10.758 -3.380 0.531 1.00 0.57 H new ATOM 0 HE21 GLN A 11 -11.044 -6.557 2.126 1.00 0.85 H new ATOM 0 HE22 GLN A 11 -10.326 -7.444 0.778 1.00 0.85 H new ATOM 182 N VAL A 12 -7.007 -3.127 3.899 1.00 0.37 N ATOM 183 CA VAL A 12 -5.887 -3.542 4.735 1.00 0.32 C ATOM 184 C VAL A 12 -6.376 -3.915 6.123 1.00 0.51 C ATOM 185 O VAL A 12 -7.235 -3.243 6.691 1.00 1.00 O ATOM 186 CB VAL A 12 -4.808 -2.458 4.811 1.00 0.37 C ATOM 187 CG1 VAL A 12 -3.459 -3.071 5.186 1.00 0.36 C ATOM 188 CG2 VAL A 12 -4.638 -1.751 3.471 1.00 0.59 C ATOM 0 H VAL A 12 -7.622 -2.442 4.338 1.00 0.37 H new ATOM 0 HA VAL A 12 -5.433 -4.420 4.276 1.00 0.32 H new ATOM 0 HB VAL A 12 -5.129 -1.743 5.568 1.00 0.37 H new ATOM 0 HG11 VAL A 12 -2.704 -2.286 5.235 1.00 0.36 H new ATOM 0 HG12 VAL A 12 -3.539 -3.560 6.157 1.00 0.36 H new ATOM 0 HG13 VAL A 12 -3.171 -3.805 4.433 1.00 0.36 H new ATOM 0 HG21 VAL A 12 -3.865 -0.987 3.558 1.00 0.59 H new ATOM 0 HG22 VAL A 12 -4.347 -2.476 2.711 1.00 0.59 H new ATOM 0 HG23 VAL A 12 -5.580 -1.283 3.184 1.00 0.59 H new ATOM 198 N SER A 13 -5.811 -4.993 6.659 1.00 0.36 N ATOM 199 CA SER A 13 -6.155 -5.541 7.952 1.00 0.43 C ATOM 200 C SER A 13 -5.083 -5.102 8.959 1.00 0.45 C ATOM 201 O SER A 13 -3.897 -5.093 8.629 1.00 0.64 O ATOM 202 CB SER A 13 -6.270 -7.057 7.781 1.00 0.62 C ATOM 203 OG SER A 13 -7.019 -7.609 8.844 1.00 0.76 O ATOM 0 H SER A 13 -5.079 -5.521 6.184 1.00 0.36 H new ATOM 0 HA SER A 13 -7.108 -5.180 8.339 1.00 0.43 H new ATOM 0 HB2 SER A 13 -6.749 -7.288 6.830 1.00 0.62 H new ATOM 0 HB3 SER A 13 -5.276 -7.504 7.755 1.00 0.62 H new ATOM 0 HG SER A 13 -7.089 -8.579 8.726 1.00 0.76 H new ATOM 299 N ALA A 22 -1.363 4.837 7.314 1.00 0.32 N ATOM 300 CA ALA A 22 -0.470 5.764 6.652 1.00 0.25 C ATOM 301 C ALA A 22 0.967 5.231 6.667 1.00 0.28 C ATOM 302 O ALA A 22 1.619 5.240 5.625 1.00 0.31 O ATOM 303 CB ALA A 22 -0.589 7.136 7.311 1.00 0.26 C ATOM 0 HA ALA A 22 -0.753 5.868 5.605 1.00 0.25 H new ATOM 0 HB1 ALA A 22 0.082 7.837 6.815 1.00 0.26 H new ATOM 0 HB2 ALA A 22 -1.615 7.493 7.225 1.00 0.26 H new ATOM 0 HB3 ALA A 22 -0.319 7.058 8.364 1.00 0.26 H new ATOM 309 N ARG A 23 1.470 4.752 7.814 1.00 0.30 N ATOM 310 CA ARG A 23 2.785 4.116 7.857 1.00 0.39 C ATOM 311 C ARG A 23 2.866 2.929 6.896 1.00 0.40 C ATOM 312 O ARG A 23 3.868 2.811 6.190 1.00 0.46 O ATOM 313 CB ARG A 23 3.213 3.689 9.267 1.00 0.50 C ATOM 314 CG ARG A 23 3.403 4.890 10.202 1.00 0.61 C ATOM 315 CD ARG A 23 4.471 4.623 11.266 1.00 1.32 C ATOM 316 NE ARG A 23 4.140 3.446 12.086 1.00 3.41 N ATOM 317 CZ ARG A 23 4.826 3.060 13.174 1.00 4.59 C ATOM 318 NH1 ARG A 23 5.896 3.762 13.565 1.00 4.09 N ATOM 319 NH2 ARG A 23 4.442 1.980 13.862 1.00 6.69 N ATOM 0 H ARG A 23 0.989 4.794 8.712 1.00 0.30 H new ATOM 0 HA ARG A 23 3.488 4.883 7.533 1.00 0.39 H new ATOM 0 HB2 ARG A 23 2.462 3.019 9.686 1.00 0.50 H new ATOM 0 HB3 ARG A 23 4.144 3.126 9.207 1.00 0.50 H new ATOM 0 HG2 ARG A 23 3.685 5.765 9.616 1.00 0.61 H new ATOM 0 HG3 ARG A 23 2.456 5.124 10.689 1.00 0.61 H new ATOM 0 HD2 ARG A 23 5.436 4.470 10.783 1.00 1.32 H new ATOM 0 HD3 ARG A 23 4.571 5.498 11.909 1.00 1.32 H new ATOM 0 HE ARG A 23 3.334 2.885 11.809 1.00 3.41 H new ATOM 0 HH11 ARG A 23 6.186 4.585 13.037 1.00 4.09 H new ATOM 0 HH12 ARG A 23 6.421 3.474 14.391 1.00 4.09 H new ATOM 0 HH21 ARG A 23 3.626 1.447 13.561 1.00 6.69 H new ATOM 0 HH22 ARG A 23 4.965 1.689 14.688 1.00 6.69 H new ATOM 333 N ILE A 24 1.839 2.067 6.866 1.00 0.39 N ATOM 334 CA ILE A 24 1.801 0.924 5.947 1.00 0.46 C ATOM 335 C ILE A 24 2.190 1.401 4.548 1.00 0.40 C ATOM 336 O ILE A 24 3.194 0.965 3.980 1.00 0.43 O ATOM 337 CB ILE A 24 0.407 0.249 5.904 1.00 0.53 C ATOM 338 CG1 ILE A 24 -0.061 -0.233 7.279 1.00 0.65 C ATOM 339 CG2 ILE A 24 0.400 -0.936 4.935 1.00 0.62 C ATOM 340 CD1 ILE A 24 -1.474 -0.833 7.244 1.00 0.82 C ATOM 0 H ILE A 24 1.021 2.142 7.471 1.00 0.39 H new ATOM 0 HA ILE A 24 2.507 0.176 6.308 1.00 0.46 H new ATOM 0 HB ILE A 24 -0.286 1.017 5.559 1.00 0.53 H new ATOM 0 HG12 ILE A 24 0.638 -0.980 7.655 1.00 0.65 H new ATOM 0 HG13 ILE A 24 -0.042 0.602 7.979 1.00 0.65 H new ATOM 0 HG21 ILE A 24 -0.590 -1.391 4.924 1.00 0.62 H new ATOM 0 HG22 ILE A 24 0.650 -0.588 3.933 1.00 0.62 H new ATOM 0 HG23 ILE A 24 1.135 -1.674 5.257 1.00 0.62 H new ATOM 0 HD11 ILE A 24 -1.756 -1.159 8.245 1.00 0.82 H new ATOM 0 HD12 ILE A 24 -2.181 -0.080 6.895 1.00 0.82 H new ATOM 0 HD13 ILE A 24 -1.490 -1.687 6.567 1.00 0.82 H new ATOM 352 N GLU A 25 1.396 2.324 4.004 1.00 0.33 N ATOM 353 CA GLU A 25 1.581 2.729 2.625 1.00 0.29 C ATOM 354 C GLU A 25 2.840 3.579 2.447 1.00 0.28 C ATOM 355 O GLU A 25 3.521 3.486 1.429 1.00 0.34 O ATOM 356 CB GLU A 25 0.330 3.428 2.090 1.00 0.30 C ATOM 357 CG GLU A 25 -0.080 2.780 0.756 1.00 0.31 C ATOM 358 CD GLU A 25 -0.658 1.372 0.894 1.00 1.31 C ATOM 359 OE1 GLU A 25 -0.786 0.902 2.045 1.00 2.60 O ATOM 360 OE2 GLU A 25 -0.959 0.790 -0.169 1.00 2.02 O ATOM 0 H GLU A 25 0.634 2.794 4.493 1.00 0.33 H new ATOM 0 HA GLU A 25 1.731 1.829 2.029 1.00 0.29 H new ATOM 0 HB2 GLU A 25 -0.483 3.348 2.812 1.00 0.30 H new ATOM 0 HB3 GLU A 25 0.526 4.491 1.947 1.00 0.30 H new ATOM 0 HG2 GLU A 25 -0.817 3.417 0.267 1.00 0.31 H new ATOM 0 HG3 GLU A 25 0.791 2.740 0.102 1.00 0.31 H new ATOM 367 N LYS A 26 3.178 4.420 3.429 1.00 0.25 N ATOM 368 CA LYS A 26 4.412 5.179 3.398 1.00 0.27 C ATOM 369 C LYS A 26 5.620 4.247 3.280 1.00 0.32 C ATOM 370 O LYS A 26 6.580 4.570 2.580 1.00 0.37 O ATOM 371 CB LYS A 26 4.490 6.064 4.640 1.00 0.32 C ATOM 372 CG LYS A 26 3.635 7.334 4.504 1.00 0.36 C ATOM 373 CD LYS A 26 4.390 8.382 3.669 1.00 0.51 C ATOM 374 CE LYS A 26 3.611 9.695 3.491 1.00 0.60 C ATOM 375 NZ LYS A 26 3.389 10.409 4.765 1.00 1.46 N ATOM 0 H LYS A 26 2.604 4.586 4.256 1.00 0.25 H new ATOM 0 HA LYS A 26 4.425 5.822 2.518 1.00 0.27 H new ATOM 0 HB2 LYS A 26 4.158 5.497 5.510 1.00 0.32 H new ATOM 0 HB3 LYS A 26 5.528 6.345 4.819 1.00 0.32 H new ATOM 0 HG2 LYS A 26 2.683 7.094 4.029 1.00 0.36 H new ATOM 0 HG3 LYS A 26 3.406 7.737 5.491 1.00 0.36 H new ATOM 0 HD2 LYS A 26 5.346 8.597 4.147 1.00 0.51 H new ATOM 0 HD3 LYS A 26 4.611 7.963 2.687 1.00 0.51 H new ATOM 0 HE2 LYS A 26 4.156 10.345 2.806 1.00 0.60 H new ATOM 0 HE3 LYS A 26 2.648 9.480 3.028 1.00 0.60 H new ATOM 0 HZ1 LYS A 26 2.889 11.302 4.580 1.00 1.46 H new ATOM 0 HZ2 LYS A 26 2.816 9.817 5.400 1.00 1.46 H new ATOM 0 HZ3 LYS A 26 4.305 10.611 5.214 1.00 1.46 H new ATOM 389 N GLY A 27 5.551 3.077 3.917 1.00 0.34 N ATOM 390 CA GLY A 27 6.469 1.981 3.658 1.00 0.45 C ATOM 391 C GLY A 27 6.604 1.729 2.158 1.00 0.38 C ATOM 392 O GLY A 27 7.709 1.742 1.616 1.00 0.40 O ATOM 0 H GLY A 27 4.851 2.868 4.629 1.00 0.34 H new ATOM 0 HA2 GLY A 27 7.446 2.212 4.082 1.00 0.45 H new ATOM 0 HA3 GLY A 27 6.112 1.077 4.152 1.00 0.45 H new ATOM 396 N LEU A 28 5.482 1.534 1.462 1.00 0.35 N ATOM 397 CA LEU A 28 5.516 1.327 0.024 1.00 0.32 C ATOM 398 C LEU A 28 6.017 2.556 -0.721 1.00 0.24 C ATOM 399 O LEU A 28 6.669 2.394 -1.743 1.00 0.24 O ATOM 400 CB LEU A 28 4.156 0.909 -0.511 1.00 0.37 C ATOM 401 CG LEU A 28 3.670 -0.399 0.108 1.00 0.43 C ATOM 402 CD1 LEU A 28 2.258 -0.596 -0.447 1.00 0.53 C ATOM 403 CD2 LEU A 28 4.643 -1.567 -0.151 1.00 0.38 C ATOM 0 H LEU A 28 4.548 1.516 1.872 1.00 0.35 H new ATOM 0 HA LEU A 28 6.223 0.517 -0.154 1.00 0.32 H new ATOM 0 HB2 LEU A 28 3.430 1.697 -0.309 1.00 0.37 H new ATOM 0 HB3 LEU A 28 4.212 0.798 -1.594 1.00 0.37 H new ATOM 0 HG LEU A 28 3.639 -0.365 1.197 1.00 0.43 H new ATOM 0 HD11 LEU A 28 1.836 -1.519 -0.049 1.00 0.53 H new ATOM 0 HD12 LEU A 28 1.631 0.246 -0.154 1.00 0.53 H new ATOM 0 HD13 LEU A 28 2.300 -0.656 -1.535 1.00 0.53 H new ATOM 0 HD21 LEU A 28 4.253 -2.475 0.309 1.00 0.38 H new ATOM 0 HD22 LEU A 28 4.749 -1.721 -1.225 1.00 0.38 H new ATOM 0 HD23 LEU A 28 5.616 -1.332 0.279 1.00 0.38 H new ATOM 415 N LYS A 29 5.778 3.771 -0.218 1.00 0.23 N ATOM 416 CA LYS A 29 6.385 4.969 -0.795 1.00 0.26 C ATOM 417 C LYS A 29 7.927 4.905 -0.777 1.00 0.30 C ATOM 418 O LYS A 29 8.569 5.649 -1.515 1.00 0.39 O ATOM 419 CB LYS A 29 5.749 6.270 -0.266 1.00 0.29 C ATOM 420 CG LYS A 29 6.525 7.518 -0.724 1.00 0.46 C ATOM 421 CD LYS A 29 5.821 8.851 -0.437 1.00 0.85 C ATOM 422 CE LYS A 29 4.438 8.900 -1.102 1.00 0.79 C ATOM 423 NZ LYS A 29 4.105 10.233 -1.650 1.00 1.21 N ATOM 0 H LYS A 29 5.172 3.948 0.583 1.00 0.23 H new ATOM 0 HA LYS A 29 6.142 4.993 -1.857 1.00 0.26 H new ATOM 0 HB2 LYS A 29 4.718 6.337 -0.613 1.00 0.29 H new ATOM 0 HB3 LYS A 29 5.718 6.242 0.823 1.00 0.29 H new ATOM 0 HG2 LYS A 29 7.499 7.524 -0.234 1.00 0.46 H new ATOM 0 HG3 LYS A 29 6.708 7.443 -1.796 1.00 0.46 H new ATOM 0 HD2 LYS A 29 5.715 8.986 0.639 1.00 0.85 H new ATOM 0 HD3 LYS A 29 6.433 9.675 -0.803 1.00 0.85 H new ATOM 0 HE2 LYS A 29 4.401 8.164 -1.905 1.00 0.79 H new ATOM 0 HE3 LYS A 29 3.680 8.614 -0.373 1.00 0.79 H new ATOM 0 HZ1 LYS A 29 3.077 10.382 -1.600 1.00 1.21 H new ATOM 0 HZ2 LYS A 29 4.589 10.967 -1.095 1.00 1.21 H new ATOM 0 HZ3 LYS A 29 4.415 10.288 -2.641 1.00 1.21 H new ATOM 437 N ARG A 30 8.545 4.031 0.029 1.00 0.31 N ATOM 438 CA ARG A 30 9.981 3.766 -0.091 1.00 0.36 C ATOM 439 C ARG A 30 10.340 2.802 -1.239 1.00 0.27 C ATOM 440 O ARG A 30 11.507 2.752 -1.625 1.00 0.37 O ATOM 441 CB ARG A 30 10.562 3.256 1.244 1.00 0.58 C ATOM 442 CG ARG A 30 11.564 4.249 1.847 1.00 0.93 C ATOM 443 CD ARG A 30 10.844 5.428 2.526 1.00 0.90 C ATOM 444 NE ARG A 30 11.369 6.745 2.127 1.00 1.69 N ATOM 445 CZ ARG A 30 12.602 7.217 2.377 1.00 2.47 C ATOM 446 NH1 ARG A 30 13.521 6.420 2.930 1.00 3.36 N ATOM 447 NH2 ARG A 30 12.908 8.484 2.073 1.00 3.21 N ATOM 0 H ARG A 30 8.076 3.501 0.764 1.00 0.31 H new ATOM 0 HA ARG A 30 10.439 4.723 -0.341 1.00 0.36 H new ATOM 0 HB2 ARG A 30 9.751 3.084 1.951 1.00 0.58 H new ATOM 0 HB3 ARG A 30 11.053 2.296 1.083 1.00 0.58 H new ATOM 0 HG2 ARG A 30 12.193 3.737 2.575 1.00 0.93 H new ATOM 0 HG3 ARG A 30 12.223 4.625 1.064 1.00 0.93 H new ATOM 0 HD2 ARG A 30 9.782 5.381 2.286 1.00 0.90 H new ATOM 0 HD3 ARG A 30 10.932 5.323 3.607 1.00 0.90 H new ATOM 0 HE ARG A 30 10.736 7.357 1.612 1.00 1.69 H new ATOM 0 HH11 ARG A 30 13.286 5.455 3.162 1.00 3.36 H new ATOM 0 HH12 ARG A 30 14.457 6.777 3.120 1.00 3.36 H new ATOM 0 HH21 ARG A 30 12.205 9.091 1.652 1.00 3.21 H new ATOM 0 HH22 ARG A 30 13.844 8.842 2.263 1.00 3.21 H new ATOM 461 N MET A 31 9.406 1.988 -1.746 1.00 0.24 N ATOM 462 CA MET A 31 9.731 0.903 -2.670 1.00 0.24 C ATOM 463 C MET A 31 10.064 1.428 -4.079 1.00 0.23 C ATOM 464 O MET A 31 9.390 2.328 -4.584 1.00 0.22 O ATOM 465 CB MET A 31 8.598 -0.134 -2.702 1.00 0.27 C ATOM 466 CG MET A 31 8.522 -0.909 -1.377 1.00 0.40 C ATOM 467 SD MET A 31 9.914 -2.015 -1.020 1.00 1.30 S ATOM 468 CE MET A 31 9.587 -3.360 -2.181 1.00 2.05 C ATOM 0 H MET A 31 8.413 2.064 -1.527 1.00 0.24 H new ATOM 0 HA MET A 31 10.631 0.409 -2.303 1.00 0.24 H new ATOM 0 HB2 MET A 31 7.648 0.366 -2.890 1.00 0.27 H new ATOM 0 HB3 MET A 31 8.760 -0.830 -3.525 1.00 0.27 H new ATOM 0 HG2 MET A 31 8.438 -0.189 -0.563 1.00 0.40 H new ATOM 0 HG3 MET A 31 7.606 -1.499 -1.377 1.00 0.40 H new ATOM 0 HE1 MET A 31 10.340 -4.139 -2.057 1.00 2.05 H new ATOM 0 HE2 MET A 31 8.599 -3.777 -1.986 1.00 2.05 H new ATOM 0 HE3 MET A 31 9.625 -2.978 -3.201 1.00 2.05 H new ATOM 478 N PRO A 32 11.106 0.881 -4.727 1.00 0.26 N ATOM 479 CA PRO A 32 11.660 1.417 -5.963 1.00 0.27 C ATOM 480 C PRO A 32 10.706 1.206 -7.140 1.00 0.25 C ATOM 481 O PRO A 32 10.791 0.180 -7.801 1.00 0.44 O ATOM 482 CB PRO A 32 12.977 0.657 -6.167 1.00 0.34 C ATOM 483 CG PRO A 32 12.713 -0.692 -5.497 1.00 0.34 C ATOM 484 CD PRO A 32 11.865 -0.284 -4.294 1.00 0.32 C ATOM 0 HA PRO A 32 11.817 2.494 -5.905 1.00 0.27 H new ATOM 0 HB2 PRO A 32 13.215 0.541 -7.224 1.00 0.34 H new ATOM 0 HB3 PRO A 32 13.817 1.177 -5.707 1.00 0.34 H new ATOM 0 HG2 PRO A 32 12.183 -1.379 -6.157 1.00 0.34 H new ATOM 0 HG3 PRO A 32 13.637 -1.187 -5.197 1.00 0.34 H new ATOM 0 HD2 PRO A 32 11.201 -1.093 -3.990 1.00 0.32 H new ATOM 0 HD3 PRO A 32 12.492 -0.046 -3.435 1.00 0.32 H new ATOM 492 N GLY A 33 9.826 2.175 -7.408 1.00 0.21 N ATOM 493 CA GLY A 33 8.854 2.145 -8.500 1.00 0.18 C ATOM 494 C GLY A 33 7.530 2.794 -8.091 1.00 0.20 C ATOM 495 O GLY A 33 6.689 3.084 -8.940 1.00 0.25 O ATOM 0 H GLY A 33 9.770 3.028 -6.852 1.00 0.21 H new ATOM 0 HA2 GLY A 33 9.263 2.665 -9.367 1.00 0.18 H new ATOM 0 HA3 GLY A 33 8.676 1.113 -8.802 1.00 0.18 H new ATOM 499 N VAL A 34 7.326 3.029 -6.791 1.00 0.19 N ATOM 500 CA VAL A 34 6.230 3.845 -6.295 1.00 0.21 C ATOM 501 C VAL A 34 6.382 5.311 -6.715 1.00 0.24 C ATOM 502 O VAL A 34 7.482 5.773 -7.016 1.00 0.24 O ATOM 503 CB VAL A 34 6.197 3.701 -4.770 1.00 0.23 C ATOM 504 CG1 VAL A 34 7.357 4.498 -4.157 1.00 0.30 C ATOM 505 CG2 VAL A 34 4.836 4.112 -4.191 1.00 0.31 C ATOM 0 H VAL A 34 7.924 2.653 -6.055 1.00 0.19 H new ATOM 0 HA VAL A 34 5.288 3.504 -6.725 1.00 0.21 H new ATOM 0 HB VAL A 34 6.327 2.651 -4.509 1.00 0.23 H new ATOM 0 HG11 VAL A 34 7.335 4.397 -3.072 1.00 0.30 H new ATOM 0 HG12 VAL A 34 8.303 4.114 -4.538 1.00 0.30 H new ATOM 0 HG13 VAL A 34 7.258 5.550 -4.425 1.00 0.30 H new ATOM 0 HG21 VAL A 34 4.852 3.996 -3.107 1.00 0.31 H new ATOM 0 HG22 VAL A 34 4.633 5.153 -4.442 1.00 0.31 H new ATOM 0 HG23 VAL A 34 4.055 3.479 -4.612 1.00 0.31 H new ATOM 515 N THR A 35 5.273 6.052 -6.691 1.00 0.34 N ATOM 516 CA THR A 35 5.231 7.505 -6.818 1.00 0.40 C ATOM 517 C THR A 35 4.511 8.132 -5.626 1.00 0.35 C ATOM 518 O THR A 35 5.084 8.978 -4.935 1.00 0.40 O ATOM 519 CB THR A 35 4.603 7.921 -8.160 1.00 0.47 C ATOM 520 OG1 THR A 35 4.428 6.775 -8.959 1.00 0.61 O ATOM 521 CG2 THR A 35 5.514 8.839 -8.973 1.00 0.57 C ATOM 0 H THR A 35 4.347 5.639 -6.578 1.00 0.34 H new ATOM 0 HA THR A 35 6.253 7.883 -6.813 1.00 0.40 H new ATOM 0 HB THR A 35 3.671 8.433 -7.919 1.00 0.47 H new ATOM 0 HG1 THR A 35 4.253 7.045 -9.885 1.00 0.61 H new ATOM 0 HG21 THR A 35 5.023 9.102 -9.910 1.00 0.57 H new ATOM 0 HG22 THR A 35 5.719 9.746 -8.404 1.00 0.57 H new ATOM 0 HG23 THR A 35 6.451 8.325 -9.187 1.00 0.57 H new ATOM 529 N ASP A 36 3.262 7.724 -5.368 1.00 0.31 N ATOM 530 CA ASP A 36 2.476 8.299 -4.284 1.00 0.29 C ATOM 531 C ASP A 36 1.599 7.250 -3.608 1.00 0.29 C ATOM 532 O ASP A 36 1.315 6.217 -4.206 1.00 0.49 O ATOM 533 CB ASP A 36 1.672 9.519 -4.754 1.00 0.35 C ATOM 534 CG ASP A 36 1.003 10.228 -3.583 1.00 1.41 C ATOM 535 OD1 ASP A 36 1.604 10.166 -2.484 1.00 2.45 O ATOM 536 OD2 ASP A 36 -0.080 10.808 -3.794 1.00 2.52 O ATOM 0 H ASP A 36 2.780 6.998 -5.898 1.00 0.31 H new ATOM 0 HA ASP A 36 3.174 8.657 -3.527 1.00 0.29 H new ATOM 0 HB2 ASP A 36 2.332 10.214 -5.273 1.00 0.35 H new ATOM 0 HB3 ASP A 36 0.914 9.203 -5.471 1.00 0.35 H new ATOM 541 N ALA A 37 1.206 7.503 -2.357 1.00 0.24 N ATOM 542 CA ALA A 37 0.359 6.630 -1.558 1.00 0.24 C ATOM 543 C ALA A 37 -0.681 7.472 -0.815 1.00 0.37 C ATOM 544 O ALA A 37 -0.306 8.464 -0.192 1.00 0.70 O ATOM 545 CB ALA A 37 1.241 5.830 -0.594 1.00 0.45 C ATOM 0 H ALA A 37 1.481 8.351 -1.861 1.00 0.24 H new ATOM 0 HA ALA A 37 -0.178 5.925 -2.193 1.00 0.24 H new ATOM 0 HB1 ALA A 37 0.616 5.172 0.010 1.00 0.45 H new ATOM 0 HB2 ALA A 37 1.953 5.232 -1.163 1.00 0.45 H new ATOM 0 HB3 ALA A 37 1.782 6.516 0.058 1.00 0.45 H new ATOM 551 N ASN A 38 -1.966 7.092 -0.871 1.00 0.24 N ATOM 552 CA ASN A 38 -3.061 7.846 -0.262 1.00 0.33 C ATOM 553 C ASN A 38 -4.024 6.892 0.443 1.00 0.25 C ATOM 554 O ASN A 38 -4.627 6.021 -0.183 1.00 0.23 O ATOM 555 CB ASN A 38 -3.793 8.696 -1.311 1.00 0.52 C ATOM 556 CG ASN A 38 -3.190 10.093 -1.419 1.00 0.76 C ATOM 557 OD1 ASN A 38 -3.245 10.867 -0.468 1.00 1.59 O ATOM 558 ND2 ASN A 38 -2.608 10.423 -2.566 1.00 0.76 N ATOM 0 H ASN A 38 -2.273 6.243 -1.346 1.00 0.24 H new ATOM 0 HA ASN A 38 -2.645 8.528 0.480 1.00 0.33 H new ATOM 0 HB2 ASN A 38 -3.743 8.201 -2.281 1.00 0.52 H new ATOM 0 HB3 ASN A 38 -4.848 8.773 -1.047 1.00 0.52 H new ATOM 0 HD21 ASN A 38 -2.188 11.346 -2.678 1.00 0.76 H new ATOM 0 HD22 ASN A 38 -2.581 9.754 -3.335 1.00 0.76 H new ATOM 565 N VAL A 39 -4.147 7.054 1.763 1.00 0.28 N ATOM 566 CA VAL A 39 -4.965 6.212 2.623 1.00 0.29 C ATOM 567 C VAL A 39 -6.426 6.689 2.621 1.00 0.29 C ATOM 568 O VAL A 39 -6.676 7.891 2.626 1.00 0.37 O ATOM 569 CB VAL A 39 -4.317 6.177 4.022 1.00 0.47 C ATOM 570 CG1 VAL A 39 -4.451 7.505 4.781 1.00 0.65 C ATOM 571 CG2 VAL A 39 -4.873 5.040 4.879 1.00 0.56 C ATOM 0 H VAL A 39 -3.665 7.796 2.271 1.00 0.28 H new ATOM 0 HA VAL A 39 -5.002 5.188 2.251 1.00 0.29 H new ATOM 0 HB VAL A 39 -3.256 6.002 3.842 1.00 0.47 H new ATOM 0 HG11 VAL A 39 -3.975 7.416 5.758 1.00 0.65 H new ATOM 0 HG12 VAL A 39 -3.967 8.299 4.213 1.00 0.65 H new ATOM 0 HG13 VAL A 39 -5.506 7.744 4.912 1.00 0.65 H new ATOM 0 HG21 VAL A 39 -4.390 5.051 5.856 1.00 0.56 H new ATOM 0 HG22 VAL A 39 -5.948 5.171 5.004 1.00 0.56 H new ATOM 0 HG23 VAL A 39 -4.678 4.086 4.389 1.00 0.56 H new ATOM 581 N ASN A 40 -7.388 5.754 2.617 1.00 0.28 N ATOM 582 CA ASN A 40 -8.826 6.013 2.648 1.00 0.31 C ATOM 583 C ASN A 40 -9.505 5.174 3.731 1.00 0.33 C ATOM 584 O ASN A 40 -10.341 4.309 3.454 1.00 0.32 O ATOM 585 CB ASN A 40 -9.458 5.753 1.271 1.00 0.31 C ATOM 586 CG ASN A 40 -10.850 6.373 1.178 1.00 0.79 C ATOM 587 OD1 ASN A 40 -11.221 7.218 1.986 1.00 0.93 O ATOM 588 ND2 ASN A 40 -11.645 5.946 0.202 1.00 1.21 N ATOM 0 H ASN A 40 -7.171 4.758 2.591 1.00 0.28 H new ATOM 0 HA ASN A 40 -8.977 7.064 2.893 1.00 0.31 H new ATOM 0 HB2 ASN A 40 -8.819 6.167 0.491 1.00 0.31 H new ATOM 0 HB3 ASN A 40 -9.522 4.679 1.094 1.00 0.31 H new ATOM 0 HD21 ASN A 40 -12.589 6.322 0.112 1.00 1.21 H new ATOM 0 HD22 ASN A 40 -11.311 5.242 -0.457 1.00 1.21 H new ATOM 595 N LEU A 41 -9.164 5.443 4.994 1.00 0.37 N ATOM 596 CA LEU A 41 -9.734 4.709 6.120 1.00 0.40 C ATOM 597 C LEU A 41 -11.237 4.916 6.273 1.00 0.43 C ATOM 598 O LEU A 41 -11.894 4.098 6.908 1.00 0.44 O ATOM 599 CB LEU A 41 -9.008 5.031 7.428 1.00 0.50 C ATOM 600 CG LEU A 41 -7.519 4.658 7.394 1.00 0.54 C ATOM 601 CD1 LEU A 41 -6.936 4.684 8.816 1.00 0.66 C ATOM 602 CD2 LEU A 41 -7.290 3.278 6.765 1.00 0.56 C ATOM 0 H LEU A 41 -8.495 6.165 5.260 1.00 0.37 H new ATOM 0 HA LEU A 41 -9.584 3.654 5.891 1.00 0.40 H new ATOM 0 HB2 LEU A 41 -9.106 6.096 7.639 1.00 0.50 H new ATOM 0 HB3 LEU A 41 -9.492 4.498 8.247 1.00 0.50 H new ATOM 0 HG LEU A 41 -7.010 5.396 6.774 1.00 0.54 H new ATOM 0 HD11 LEU A 41 -5.880 4.418 8.781 1.00 0.66 H new ATOM 0 HD12 LEU A 41 -7.045 5.684 9.236 1.00 0.66 H new ATOM 0 HD13 LEU A 41 -7.470 3.968 9.441 1.00 0.66 H new ATOM 0 HD21 LEU A 41 -6.224 3.053 6.760 1.00 0.56 H new ATOM 0 HD22 LEU A 41 -7.818 2.521 7.345 1.00 0.56 H new ATOM 0 HD23 LEU A 41 -7.665 3.278 5.742 1.00 0.56 H new ATOM 614 N ALA A 42 -11.794 5.936 5.613 1.00 0.47 N ATOM 615 CA ALA A 42 -13.237 6.095 5.454 1.00 0.52 C ATOM 616 C ALA A 42 -13.880 4.834 4.867 1.00 0.47 C ATOM 617 O ALA A 42 -15.093 4.658 4.946 1.00 0.56 O ATOM 618 CB ALA A 42 -13.519 7.286 4.535 1.00 0.60 C ATOM 0 H ALA A 42 -11.250 6.678 5.172 1.00 0.47 H new ATOM 0 HA ALA A 42 -13.670 6.268 6.439 1.00 0.52 H new ATOM 0 HB1 ALA A 42 -14.596 7.406 4.415 1.00 0.60 H new ATOM 0 HB2 ALA A 42 -13.099 8.191 4.974 1.00 0.60 H new ATOM 0 HB3 ALA A 42 -13.063 7.110 3.561 1.00 0.60 H new ATOM 624 N THR A 43 -13.072 3.991 4.221 1.00 0.39 N ATOM 625 CA THR A 43 -13.481 2.754 3.591 1.00 0.39 C ATOM 626 C THR A 43 -12.498 1.629 3.956 1.00 0.32 C ATOM 627 O THR A 43 -12.421 0.633 3.241 1.00 0.31 O ATOM 628 CB THR A 43 -13.540 3.073 2.085 1.00 0.43 C ATOM 629 OG1 THR A 43 -14.319 4.242 1.898 1.00 0.56 O ATOM 630 CG2 THR A 43 -14.160 1.979 1.222 1.00 0.48 C ATOM 0 H THR A 43 -12.072 4.168 4.124 1.00 0.39 H new ATOM 0 HA THR A 43 -14.452 2.391 3.926 1.00 0.39 H new ATOM 0 HB THR A 43 -12.503 3.185 1.769 1.00 0.43 H new ATOM 0 HG1 THR A 43 -14.363 4.457 0.943 1.00 0.56 H new ATOM 0 HG21 THR A 43 -14.158 2.294 0.178 1.00 0.48 H new ATOM 0 HG22 THR A 43 -13.580 1.062 1.326 1.00 0.48 H new ATOM 0 HG23 THR A 43 -15.185 1.799 1.544 1.00 0.48 H new ATOM 638 N GLU A 44 -11.702 1.798 5.027 1.00 0.30 N ATOM 639 CA GLU A 44 -10.692 0.835 5.463 1.00 0.30 C ATOM 640 C GLU A 44 -9.822 0.351 4.293 1.00 0.28 C ATOM 641 O GLU A 44 -9.398 -0.805 4.244 1.00 0.38 O ATOM 642 CB GLU A 44 -11.351 -0.330 6.220 1.00 0.38 C ATOM 643 CG GLU A 44 -12.017 0.124 7.531 1.00 0.42 C ATOM 644 CD GLU A 44 -13.484 0.538 7.418 1.00 1.62 C ATOM 645 OE1 GLU A 44 -14.002 0.611 6.283 1.00 2.81 O ATOM 646 OE2 GLU A 44 -14.069 0.762 8.499 1.00 2.37 O ATOM 0 H GLU A 44 -11.749 2.626 5.621 1.00 0.30 H new ATOM 0 HA GLU A 44 -10.018 1.340 6.155 1.00 0.30 H new ATOM 0 HB2 GLU A 44 -12.098 -0.799 5.580 1.00 0.38 H new ATOM 0 HB3 GLU A 44 -10.599 -1.088 6.441 1.00 0.38 H new ATOM 0 HG2 GLU A 44 -11.942 -0.687 8.255 1.00 0.42 H new ATOM 0 HG3 GLU A 44 -11.451 0.964 7.933 1.00 0.42 H new ATOM 653 N THR A 45 -9.562 1.256 3.347 1.00 0.26 N ATOM 654 CA THR A 45 -8.931 0.961 2.077 1.00 0.26 C ATOM 655 C THR A 45 -7.843 1.997 1.879 1.00 0.26 C ATOM 656 O THR A 45 -7.917 3.094 2.428 1.00 0.32 O ATOM 657 CB THR A 45 -10.005 0.974 0.969 1.00 0.32 C ATOM 658 OG1 THR A 45 -10.865 -0.131 1.146 1.00 0.50 O ATOM 659 CG2 THR A 45 -9.495 0.893 -0.474 1.00 0.37 C ATOM 0 H THR A 45 -9.796 2.243 3.456 1.00 0.26 H new ATOM 0 HA THR A 45 -8.474 -0.028 2.046 1.00 0.26 H new ATOM 0 HB THR A 45 -10.487 1.945 1.082 1.00 0.32 H new ATOM 0 HG1 THR A 45 -11.454 0.032 1.912 1.00 0.50 H new ATOM 0 HG21 THR A 45 -10.341 0.910 -1.161 1.00 0.37 H new ATOM 0 HG22 THR A 45 -8.845 1.743 -0.678 1.00 0.37 H new ATOM 0 HG23 THR A 45 -8.936 -0.033 -0.611 1.00 0.37 H new ATOM 667 N VAL A 46 -6.810 1.652 1.125 1.00 0.26 N ATOM 668 CA VAL A 46 -5.785 2.608 0.749 1.00 0.33 C ATOM 669 C VAL A 46 -5.412 2.364 -0.702 1.00 0.22 C ATOM 670 O VAL A 46 -5.607 1.252 -1.201 1.00 0.27 O ATOM 671 CB VAL A 46 -4.615 2.536 1.743 1.00 0.61 C ATOM 672 CG1 VAL A 46 -4.305 1.116 2.197 1.00 1.07 C ATOM 673 CG2 VAL A 46 -3.324 3.160 1.221 1.00 0.34 C ATOM 0 H VAL A 46 -6.661 0.711 0.761 1.00 0.26 H new ATOM 0 HA VAL A 46 -6.142 3.636 0.808 1.00 0.33 H new ATOM 0 HB VAL A 46 -4.969 3.122 2.591 1.00 0.61 H new ATOM 0 HG11 VAL A 46 -3.470 1.132 2.897 1.00 1.07 H new ATOM 0 HG12 VAL A 46 -5.181 0.691 2.687 1.00 1.07 H new ATOM 0 HG13 VAL A 46 -4.042 0.507 1.332 1.00 1.07 H new ATOM 0 HG21 VAL A 46 -2.545 3.071 1.978 1.00 0.34 H new ATOM 0 HG22 VAL A 46 -3.010 2.642 0.315 1.00 0.34 H new ATOM 0 HG23 VAL A 46 -3.494 4.213 0.997 1.00 0.34 H new ATOM 683 N ASN A 47 -4.939 3.421 -1.374 1.00 0.17 N ATOM 684 CA ASN A 47 -4.467 3.357 -2.743 1.00 0.25 C ATOM 685 C ASN A 47 -2.997 3.735 -2.799 1.00 0.27 C ATOM 686 O ASN A 47 -2.518 4.528 -1.986 1.00 0.31 O ATOM 687 CB ASN A 47 -5.322 4.230 -3.678 1.00 0.42 C ATOM 688 CG ASN A 47 -4.928 5.705 -3.681 1.00 1.24 C ATOM 689 OD1 ASN A 47 -5.564 6.526 -3.031 1.00 2.74 O ATOM 690 ND2 ASN A 47 -3.901 6.068 -4.448 1.00 0.99 N ATOM 0 H ASN A 47 -4.877 4.354 -0.967 1.00 0.17 H new ATOM 0 HA ASN A 47 -4.570 2.332 -3.100 1.00 0.25 H new ATOM 0 HB2 ASN A 47 -5.244 3.841 -4.693 1.00 0.42 H new ATOM 0 HB3 ASN A 47 -6.368 4.144 -3.383 1.00 0.42 H new ATOM 0 HD21 ASN A 47 -3.628 7.049 -4.504 1.00 0.99 H new ATOM 0 HD22 ASN A 47 -3.388 5.365 -4.979 1.00 0.99 H new ATOM 697 N VAL A 48 -2.298 3.189 -3.793 1.00 0.27 N ATOM 698 CA VAL A 48 -0.908 3.493 -4.056 1.00 0.28 C ATOM 699 C VAL A 48 -0.691 3.511 -5.567 1.00 0.24 C ATOM 700 O VAL A 48 -1.232 2.676 -6.294 1.00 0.23 O ATOM 701 CB VAL A 48 0.017 2.546 -3.267 1.00 0.29 C ATOM 702 CG1 VAL A 48 -0.227 1.078 -3.615 1.00 0.27 C ATOM 703 CG2 VAL A 48 1.497 2.891 -3.476 1.00 0.31 C ATOM 0 H VAL A 48 -2.696 2.513 -4.444 1.00 0.27 H new ATOM 0 HA VAL A 48 -0.641 4.486 -3.694 1.00 0.28 H new ATOM 0 HB VAL A 48 -0.229 2.691 -2.215 1.00 0.29 H new ATOM 0 HG11 VAL A 48 0.448 0.449 -3.034 1.00 0.27 H new ATOM 0 HG12 VAL A 48 -1.259 0.815 -3.381 1.00 0.27 H new ATOM 0 HG13 VAL A 48 -0.044 0.921 -4.678 1.00 0.27 H new ATOM 0 HG21 VAL A 48 2.116 2.201 -2.903 1.00 0.31 H new ATOM 0 HG22 VAL A 48 1.744 2.807 -4.534 1.00 0.31 H new ATOM 0 HG23 VAL A 48 1.684 3.911 -3.139 1.00 0.31 H new ATOM 713 N ILE A 49 0.047 4.525 -6.021 1.00 0.28 N ATOM 714 CA ILE A 49 0.406 4.787 -7.400 1.00 0.31 C ATOM 715 C ILE A 49 1.838 4.298 -7.563 1.00 0.30 C ATOM 716 O ILE A 49 2.743 4.813 -6.899 1.00 0.35 O ATOM 717 CB ILE A 49 0.260 6.294 -7.684 1.00 0.46 C ATOM 718 CG1 ILE A 49 -1.222 6.701 -7.640 1.00 0.28 C ATOM 719 CG2 ILE A 49 0.830 6.656 -9.062 1.00 0.82 C ATOM 720 CD1 ILE A 49 -1.398 8.168 -7.250 1.00 0.73 C ATOM 0 H ILE A 49 0.431 5.226 -5.387 1.00 0.28 H new ATOM 0 HA ILE A 49 -0.240 4.273 -8.112 1.00 0.31 H new ATOM 0 HB ILE A 49 0.818 6.830 -6.916 1.00 0.46 H new ATOM 0 HG12 ILE A 49 -1.675 6.528 -8.616 1.00 0.28 H new ATOM 0 HG13 ILE A 49 -1.751 6.069 -6.926 1.00 0.28 H new ATOM 0 HG21 ILE A 49 0.713 7.726 -9.235 1.00 0.82 H new ATOM 0 HG22 ILE A 49 1.888 6.396 -9.098 1.00 0.82 H new ATOM 0 HG23 ILE A 49 0.294 6.103 -9.834 1.00 0.82 H new ATOM 0 HD11 ILE A 49 -2.460 8.415 -7.231 1.00 0.73 H new ATOM 0 HD12 ILE A 49 -0.968 8.336 -6.262 1.00 0.73 H new ATOM 0 HD13 ILE A 49 -0.892 8.801 -7.978 1.00 0.73 H new ATOM 732 N TYR A 50 2.030 3.293 -8.417 1.00 0.28 N ATOM 733 CA TYR A 50 3.330 2.709 -8.694 1.00 0.25 C ATOM 734 C TYR A 50 3.416 2.305 -10.153 1.00 0.25 C ATOM 735 O TYR A 50 2.401 2.227 -10.852 1.00 0.27 O ATOM 736 CB TYR A 50 3.591 1.481 -7.810 1.00 0.23 C ATOM 737 CG TYR A 50 2.490 0.429 -7.842 1.00 0.21 C ATOM 738 CD1 TYR A 50 2.253 -0.336 -9.002 1.00 1.78 C ATOM 739 CD2 TYR A 50 1.730 0.174 -6.689 1.00 1.85 C ATOM 740 CE1 TYR A 50 1.307 -1.374 -8.993 1.00 1.83 C ATOM 741 CE2 TYR A 50 0.816 -0.895 -6.667 1.00 1.81 C ATOM 742 CZ TYR A 50 0.625 -1.687 -7.810 1.00 0.28 C ATOM 743 OH TYR A 50 -0.087 -2.848 -7.732 1.00 0.33 O ATOM 0 H TYR A 50 1.270 2.859 -8.941 1.00 0.28 H new ATOM 0 HA TYR A 50 4.087 3.461 -8.472 1.00 0.25 H new ATOM 0 HB2 TYR A 50 4.527 1.018 -8.122 1.00 0.23 H new ATOM 0 HB3 TYR A 50 3.728 1.813 -6.781 1.00 0.23 H new ATOM 0 HD1 TYR A 50 2.804 -0.122 -9.906 1.00 1.78 H new ATOM 0 HD2 TYR A 50 1.848 0.800 -5.817 1.00 1.85 H new ATOM 0 HE1 TYR A 50 1.106 -1.930 -9.897 1.00 1.83 H new ATOM 0 HE2 TYR A 50 0.259 -1.107 -5.767 1.00 1.81 H new ATOM 0 HH TYR A 50 -0.298 -3.040 -6.794 1.00 0.33 H new ATOM 753 N ASP A 51 4.642 2.003 -10.576 1.00 0.23 N ATOM 754 CA ASP A 51 4.958 1.595 -11.924 1.00 0.25 C ATOM 755 C ASP A 51 5.188 0.078 -11.990 1.00 0.24 C ATOM 756 O ASP A 51 6.170 -0.396 -11.413 1.00 0.23 O ATOM 757 CB ASP A 51 6.193 2.376 -12.350 1.00 0.30 C ATOM 758 CG ASP A 51 6.424 2.153 -13.829 1.00 0.36 C ATOM 759 OD1 ASP A 51 6.583 0.965 -14.181 1.00 1.19 O ATOM 760 OD2 ASP A 51 6.386 3.151 -14.574 1.00 1.41 O ATOM 0 H ASP A 51 5.459 2.040 -9.966 1.00 0.23 H new ATOM 0 HA ASP A 51 4.133 1.808 -12.603 1.00 0.25 H new ATOM 0 HB2 ASP A 51 6.057 3.438 -12.145 1.00 0.30 H new ATOM 0 HB3 ASP A 51 7.062 2.049 -11.779 1.00 0.30 H new ATOM 765 N PRO A 52 4.349 -0.688 -12.716 1.00 0.31 N ATOM 766 CA PRO A 52 4.445 -2.142 -12.820 1.00 0.35 C ATOM 767 C PRO A 52 5.656 -2.629 -13.618 1.00 0.37 C ATOM 768 O PRO A 52 5.754 -3.827 -13.875 1.00 0.47 O ATOM 769 CB PRO A 52 3.118 -2.589 -13.438 1.00 0.46 C ATOM 770 CG PRO A 52 2.748 -1.411 -14.332 1.00 0.50 C ATOM 771 CD PRO A 52 3.253 -0.203 -13.542 1.00 0.40 C ATOM 0 HA PRO A 52 4.607 -2.585 -11.837 1.00 0.35 H new ATOM 0 HB2 PRO A 52 3.228 -3.511 -14.009 1.00 0.46 H new ATOM 0 HB3 PRO A 52 2.359 -2.773 -12.677 1.00 0.46 H new ATOM 0 HG2 PRO A 52 3.225 -1.481 -15.309 1.00 0.50 H new ATOM 0 HG3 PRO A 52 1.673 -1.359 -14.505 1.00 0.50 H new ATOM 0 HD2 PRO A 52 3.591 0.587 -14.213 1.00 0.40 H new ATOM 0 HD3 PRO A 52 2.459 0.219 -12.926 1.00 0.40 H new ATOM 779 N ALA A 53 6.591 -1.749 -13.984 1.00 0.34 N ATOM 780 CA ALA A 53 7.841 -2.179 -14.601 1.00 0.39 C ATOM 781 C ALA A 53 8.766 -2.675 -13.493 1.00 0.35 C ATOM 782 O ALA A 53 9.328 -3.765 -13.567 1.00 0.43 O ATOM 783 CB ALA A 53 8.479 -1.023 -15.381 1.00 0.43 C ATOM 0 H ALA A 53 6.504 -0.740 -13.863 1.00 0.34 H new ATOM 0 HA ALA A 53 7.657 -2.984 -15.313 1.00 0.39 H new ATOM 0 HB1 ALA A 53 9.411 -1.361 -15.835 1.00 0.43 H new ATOM 0 HB2 ALA A 53 7.795 -0.689 -16.161 1.00 0.43 H new ATOM 0 HB3 ALA A 53 8.685 -0.196 -14.702 1.00 0.43 H new ATOM 789 N GLU A 54 8.882 -1.849 -12.454 1.00 0.29 N ATOM 790 CA GLU A 54 9.730 -2.052 -11.294 1.00 0.32 C ATOM 791 C GLU A 54 8.933 -2.677 -10.143 1.00 0.34 C ATOM 792 O GLU A 54 9.461 -3.422 -9.319 1.00 0.58 O ATOM 793 CB GLU A 54 10.230 -0.669 -10.868 1.00 0.42 C ATOM 794 CG GLU A 54 11.162 0.004 -11.885 1.00 0.61 C ATOM 795 CD GLU A 54 12.576 -0.558 -11.819 1.00 1.46 C ATOM 796 OE1 GLU A 54 13.310 -0.134 -10.900 1.00 2.42 O ATOM 797 OE2 GLU A 54 12.900 -1.396 -12.688 1.00 2.66 O ATOM 0 H GLU A 54 8.357 -0.976 -12.402 1.00 0.29 H new ATOM 0 HA GLU A 54 10.553 -2.724 -11.537 1.00 0.32 H new ATOM 0 HB2 GLU A 54 9.370 -0.021 -10.696 1.00 0.42 H new ATOM 0 HB3 GLU A 54 10.755 -0.762 -9.917 1.00 0.42 H new ATOM 0 HG2 GLU A 54 10.763 -0.134 -12.890 1.00 0.61 H new ATOM 0 HG3 GLU A 54 11.189 1.077 -11.698 1.00 0.61 H new ATOM 804 N THR A 55 7.669 -2.273 -10.021 1.00 0.25 N ATOM 805 CA THR A 55 6.840 -2.360 -8.830 1.00 0.20 C ATOM 806 C THR A 55 5.373 -2.698 -9.015 1.00 0.27 C ATOM 807 O THR A 55 4.631 -1.969 -9.659 1.00 0.49 O ATOM 808 CB THR A 55 6.957 -1.044 -8.097 1.00 0.30 C ATOM 809 OG1 THR A 55 8.297 -0.881 -7.695 1.00 0.50 O ATOM 810 CG2 THR A 55 6.226 -1.025 -6.775 1.00 0.36 C ATOM 0 H THR A 55 7.170 -1.850 -10.804 1.00 0.25 H new ATOM 0 HA THR A 55 7.227 -3.217 -8.278 1.00 0.20 H new ATOM 0 HB THR A 55 6.562 -0.292 -8.781 1.00 0.30 H new ATOM 0 HG1 THR A 55 8.343 -0.225 -6.968 1.00 0.50 H new ATOM 0 HG21 THR A 55 6.352 -0.051 -6.303 1.00 0.36 H new ATOM 0 HG22 THR A 55 5.165 -1.212 -6.943 1.00 0.36 H new ATOM 0 HG23 THR A 55 6.632 -1.799 -6.124 1.00 0.36 H new ATOM 818 N GLY A 56 4.907 -3.696 -8.266 1.00 0.24 N ATOM 819 CA GLY A 56 3.497 -3.811 -7.979 1.00 0.42 C ATOM 820 C GLY A 56 3.256 -4.764 -6.820 1.00 0.28 C ATOM 821 O GLY A 56 4.170 -5.071 -6.050 1.00 0.21 O ATOM 0 H GLY A 56 5.488 -4.426 -7.854 1.00 0.24 H new ATOM 0 HA2 GLY A 56 3.089 -2.829 -7.739 1.00 0.42 H new ATOM 0 HA3 GLY A 56 2.969 -4.167 -8.864 1.00 0.42 H new ATOM 825 N THR A 57 2.009 -5.229 -6.738 1.00 0.32 N ATOM 826 CA THR A 57 1.465 -6.200 -5.796 1.00 0.38 C ATOM 827 C THR A 57 2.477 -7.269 -5.372 1.00 0.37 C ATOM 828 O THR A 57 2.607 -7.534 -4.178 1.00 0.41 O ATOM 829 CB THR A 57 0.092 -6.719 -6.290 1.00 0.46 C ATOM 830 OG1 THR A 57 -0.192 -8.000 -5.770 1.00 0.91 O ATOM 831 CG2 THR A 57 -0.027 -6.889 -7.809 1.00 0.45 C ATOM 0 H THR A 57 1.293 -4.905 -7.388 1.00 0.32 H new ATOM 0 HA THR A 57 1.263 -5.696 -4.851 1.00 0.38 H new ATOM 0 HB THR A 57 -0.595 -5.946 -5.947 1.00 0.46 H new ATOM 0 HG1 THR A 57 -0.471 -7.919 -4.834 1.00 0.91 H new ATOM 0 HG21 THR A 57 -1.023 -7.256 -8.057 1.00 0.45 H new ATOM 0 HG22 THR A 57 0.137 -5.928 -8.297 1.00 0.45 H new ATOM 0 HG23 THR A 57 0.720 -7.604 -8.155 1.00 0.45 H new ATOM 839 N ALA A 58 3.246 -7.816 -6.320 1.00 0.37 N ATOM 840 CA ALA A 58 4.308 -8.769 -6.029 1.00 0.39 C ATOM 841 C ALA A 58 5.241 -8.273 -4.920 1.00 0.32 C ATOM 842 O ALA A 58 5.446 -8.959 -3.922 1.00 0.36 O ATOM 843 CB ALA A 58 5.113 -9.049 -7.305 1.00 0.41 C ATOM 0 H ALA A 58 3.144 -7.605 -7.313 1.00 0.37 H new ATOM 0 HA ALA A 58 3.841 -9.688 -5.674 1.00 0.39 H new ATOM 0 HB1 ALA A 58 5.907 -9.762 -7.085 1.00 0.41 H new ATOM 0 HB2 ALA A 58 4.454 -9.464 -8.067 1.00 0.41 H new ATOM 0 HB3 ALA A 58 5.551 -8.120 -7.670 1.00 0.41 H new ATOM 849 N ALA A 59 5.844 -7.097 -5.116 1.00 0.25 N ATOM 850 CA ALA A 59 6.792 -6.542 -4.162 1.00 0.20 C ATOM 851 C ALA A 59 6.028 -6.034 -2.947 1.00 0.22 C ATOM 852 O ALA A 59 6.468 -6.139 -1.800 1.00 0.26 O ATOM 853 CB ALA A 59 7.602 -5.428 -4.829 1.00 0.19 C ATOM 0 H ALA A 59 5.687 -6.511 -5.936 1.00 0.25 H new ATOM 0 HA ALA A 59 7.494 -7.307 -3.832 1.00 0.20 H new ATOM 0 HB1 ALA A 59 8.311 -5.014 -4.112 1.00 0.19 H new ATOM 0 HB2 ALA A 59 8.144 -5.834 -5.683 1.00 0.19 H new ATOM 0 HB3 ALA A 59 6.928 -4.641 -5.168 1.00 0.19 H new ATOM 859 N ILE A 60 4.879 -5.423 -3.236 1.00 0.23 N ATOM 860 CA ILE A 60 4.116 -4.676 -2.272 1.00 0.23 C ATOM 861 C ILE A 60 3.620 -5.590 -1.158 1.00 0.24 C ATOM 862 O ILE A 60 3.903 -5.304 -0.002 1.00 0.27 O ATOM 863 CB ILE A 60 3.061 -3.838 -3.020 1.00 0.27 C ATOM 864 CG1 ILE A 60 3.695 -2.467 -3.281 1.00 0.36 C ATOM 865 CG2 ILE A 60 1.747 -3.684 -2.256 1.00 0.26 C ATOM 866 CD1 ILE A 60 3.035 -1.670 -4.401 1.00 0.55 C ATOM 0 H ILE A 60 4.457 -5.442 -4.165 1.00 0.23 H new ATOM 0 HA ILE A 60 4.723 -3.948 -1.735 1.00 0.23 H new ATOM 0 HB ILE A 60 2.791 -4.350 -3.944 1.00 0.27 H new ATOM 0 HG12 ILE A 60 3.655 -1.881 -2.363 1.00 0.36 H new ATOM 0 HG13 ILE A 60 4.748 -2.608 -3.524 1.00 0.36 H new ATOM 0 HG21 ILE A 60 1.053 -3.083 -2.843 1.00 0.26 H new ATOM 0 HG22 ILE A 60 1.313 -4.668 -2.077 1.00 0.26 H new ATOM 0 HG23 ILE A 60 1.936 -3.192 -1.302 1.00 0.26 H new ATOM 0 HD11 ILE A 60 3.546 -0.714 -4.518 1.00 0.55 H new ATOM 0 HD12 ILE A 60 3.098 -2.231 -5.333 1.00 0.55 H new ATOM 0 HD13 ILE A 60 1.988 -1.494 -4.154 1.00 0.55 H new ATOM 878 N GLN A 61 2.934 -6.694 -1.466 1.00 0.26 N ATOM 879 CA GLN A 61 2.497 -7.620 -0.422 1.00 0.25 C ATOM 880 C GLN A 61 3.679 -8.025 0.463 1.00 0.26 C ATOM 881 O GLN A 61 3.608 -7.933 1.686 1.00 0.26 O ATOM 882 CB GLN A 61 1.897 -8.889 -1.032 1.00 0.29 C ATOM 883 CG GLN A 61 0.374 -8.920 -1.167 1.00 0.37 C ATOM 884 CD GLN A 61 -0.177 -8.144 -2.351 1.00 0.42 C ATOM 885 OE1 GLN A 61 -0.854 -8.698 -3.207 1.00 0.80 O ATOM 886 NE2 GLN A 61 0.079 -6.846 -2.411 1.00 0.33 N ATOM 0 H GLN A 61 2.673 -6.964 -2.414 1.00 0.26 H new ATOM 0 HA GLN A 61 1.741 -7.107 0.173 1.00 0.25 H new ATOM 0 HB2 GLN A 61 2.331 -9.032 -2.022 1.00 0.29 H new ATOM 0 HB3 GLN A 61 2.204 -9.740 -0.424 1.00 0.29 H new ATOM 0 HG2 GLN A 61 0.052 -9.958 -1.249 1.00 0.37 H new ATOM 0 HG3 GLN A 61 -0.066 -8.521 -0.253 1.00 0.37 H new ATOM 0 HE21 GLN A 61 0.646 -6.404 -1.687 1.00 0.33 H new ATOM 0 HE22 GLN A 61 -0.290 -6.288 -3.181 1.00 0.33 H new ATOM 895 N GLU A 62 4.755 -8.476 -0.185 1.00 0.29 N ATOM 896 CA GLU A 62 5.985 -8.896 0.466 1.00 0.37 C ATOM 897 C GLU A 62 6.420 -7.886 1.523 1.00 0.37 C ATOM 898 O GLU A 62 6.581 -8.214 2.699 1.00 0.40 O ATOM 899 CB GLU A 62 7.066 -9.114 -0.615 1.00 0.45 C ATOM 900 CG GLU A 62 7.839 -10.427 -0.458 1.00 0.61 C ATOM 901 CD GLU A 62 8.862 -10.380 0.676 1.00 1.18 C ATOM 902 OE1 GLU A 62 9.265 -9.254 1.046 1.00 1.98 O ATOM 903 OE2 GLU A 62 9.244 -11.477 1.134 1.00 2.18 O ATOM 0 H GLU A 62 4.790 -8.559 -1.201 1.00 0.29 H new ATOM 0 HA GLU A 62 5.824 -9.836 0.994 1.00 0.37 H new ATOM 0 HB2 GLU A 62 6.594 -9.096 -1.597 1.00 0.45 H new ATOM 0 HB3 GLU A 62 7.770 -8.282 -0.585 1.00 0.45 H new ATOM 0 HG2 GLU A 62 7.135 -11.238 -0.272 1.00 0.61 H new ATOM 0 HG3 GLU A 62 8.350 -10.656 -1.393 1.00 0.61 H new ATOM 910 N LYS A 63 6.553 -6.622 1.117 1.00 0.38 N ATOM 911 CA LYS A 63 6.969 -5.610 2.064 1.00 0.40 C ATOM 912 C LYS A 63 5.890 -5.358 3.115 1.00 0.36 C ATOM 913 O LYS A 63 6.211 -5.238 4.297 1.00 0.38 O ATOM 914 CB LYS A 63 7.407 -4.331 1.335 1.00 0.40 C ATOM 915 CG LYS A 63 8.703 -3.812 1.964 1.00 0.33 C ATOM 916 CD LYS A 63 9.880 -4.734 1.582 1.00 0.65 C ATOM 917 CE LYS A 63 10.780 -5.064 2.778 1.00 1.24 C ATOM 918 NZ LYS A 63 11.426 -3.858 3.331 1.00 2.93 N ATOM 0 H LYS A 63 6.383 -6.290 0.168 1.00 0.38 H new ATOM 0 HA LYS A 63 7.841 -5.977 2.606 1.00 0.40 H new ATOM 0 HB2 LYS A 63 7.560 -4.536 0.275 1.00 0.40 H new ATOM 0 HB3 LYS A 63 6.626 -3.573 1.404 1.00 0.40 H new ATOM 0 HG2 LYS A 63 8.901 -2.796 1.623 1.00 0.33 H new ATOM 0 HG3 LYS A 63 8.600 -3.770 3.048 1.00 0.33 H new ATOM 0 HD2 LYS A 63 9.490 -5.660 1.159 1.00 0.65 H new ATOM 0 HD3 LYS A 63 10.475 -4.255 0.805 1.00 0.65 H new ATOM 0 HE2 LYS A 63 10.188 -5.547 3.555 1.00 1.24 H new ATOM 0 HE3 LYS A 63 11.545 -5.777 2.471 1.00 1.24 H new ATOM 0 HZ1 LYS A 63 12.026 -4.124 4.138 1.00 2.93 H new ATOM 0 HZ2 LYS A 63 12.012 -3.410 2.597 1.00 2.93 H new ATOM 0 HZ3 LYS A 63 10.697 -3.188 3.648 1.00 2.93 H new ATOM 932 N ILE A 64 4.624 -5.274 2.701 1.00 0.31 N ATOM 933 CA ILE A 64 3.504 -4.986 3.579 1.00 0.29 C ATOM 934 C ILE A 64 3.481 -5.967 4.756 1.00 0.24 C ATOM 935 O ILE A 64 3.319 -5.555 5.905 1.00 0.25 O ATOM 936 CB ILE A 64 2.189 -5.044 2.795 1.00 0.28 C ATOM 937 CG1 ILE A 64 2.075 -3.864 1.821 1.00 0.37 C ATOM 938 CG2 ILE A 64 1.014 -5.061 3.774 1.00 0.30 C ATOM 939 CD1 ILE A 64 1.532 -2.621 2.503 1.00 0.33 C ATOM 0 H ILE A 64 4.351 -5.408 1.727 1.00 0.31 H new ATOM 0 HA ILE A 64 3.621 -3.979 3.979 1.00 0.29 H new ATOM 0 HB ILE A 64 2.171 -5.958 2.201 1.00 0.28 H new ATOM 0 HG12 ILE A 64 3.055 -3.647 1.397 1.00 0.37 H new ATOM 0 HG13 ILE A 64 1.422 -4.138 0.992 1.00 0.37 H new ATOM 0 HG21 ILE A 64 0.078 -5.102 3.218 1.00 0.30 H new ATOM 0 HG22 ILE A 64 1.091 -5.936 4.420 1.00 0.30 H new ATOM 0 HG23 ILE A 64 1.035 -4.157 4.383 1.00 0.30 H new ATOM 0 HD11 ILE A 64 1.467 -1.808 1.780 1.00 0.33 H new ATOM 0 HD12 ILE A 64 0.540 -2.830 2.905 1.00 0.33 H new ATOM 0 HD13 ILE A 64 2.199 -2.331 3.315 1.00 0.33 H new ATOM 951 N GLU A 65 3.672 -7.259 4.473 1.00 0.21 N ATOM 952 CA GLU A 65 3.800 -8.254 5.527 1.00 0.20 C ATOM 953 C GLU A 65 4.812 -7.776 6.577 1.00 0.23 C ATOM 954 O GLU A 65 4.527 -7.779 7.774 1.00 0.29 O ATOM 955 CB GLU A 65 4.178 -9.594 4.886 1.00 0.22 C ATOM 956 CG GLU A 65 2.934 -10.359 4.403 1.00 0.25 C ATOM 957 CD GLU A 65 2.329 -11.230 5.501 1.00 0.35 C ATOM 958 OE1 GLU A 65 3.077 -12.092 6.011 1.00 1.32 O ATOM 959 OE2 GLU A 65 1.132 -11.031 5.802 1.00 1.62 O ATOM 0 H GLU A 65 3.740 -7.633 3.527 1.00 0.21 H new ATOM 0 HA GLU A 65 2.857 -8.394 6.055 1.00 0.20 H new ATOM 0 HB2 GLU A 65 4.849 -9.420 4.045 1.00 0.22 H new ATOM 0 HB3 GLU A 65 4.723 -10.203 5.607 1.00 0.22 H new ATOM 0 HG2 GLU A 65 2.186 -9.648 4.052 1.00 0.25 H new ATOM 0 HG3 GLU A 65 3.202 -10.985 3.552 1.00 0.25 H new ATOM 966 N LYS A 66 5.982 -7.301 6.143 1.00 0.23 N ATOM 967 CA LYS A 66 7.030 -6.829 7.019 1.00 0.26 C ATOM 968 C LYS A 66 6.713 -5.497 7.689 1.00 0.26 C ATOM 969 O LYS A 66 7.181 -5.258 8.800 1.00 0.32 O ATOM 970 CB LYS A 66 8.337 -6.759 6.238 1.00 0.37 C ATOM 971 CG LYS A 66 9.417 -7.365 7.130 1.00 0.69 C ATOM 972 CD LYS A 66 10.802 -7.409 6.482 1.00 1.23 C ATOM 973 CE LYS A 66 11.558 -8.530 7.207 1.00 2.23 C ATOM 974 NZ LYS A 66 13.027 -8.396 7.127 1.00 3.45 N ATOM 0 H LYS A 66 6.221 -7.237 5.153 1.00 0.23 H new ATOM 0 HA LYS A 66 7.121 -7.544 7.837 1.00 0.26 H new ATOM 0 HB2 LYS A 66 8.257 -7.309 5.300 1.00 0.37 H new ATOM 0 HB3 LYS A 66 8.580 -5.728 5.983 1.00 0.37 H new ATOM 0 HG2 LYS A 66 9.477 -6.790 8.054 1.00 0.69 H new ATOM 0 HG3 LYS A 66 9.122 -8.378 7.404 1.00 0.69 H new ATOM 0 HD2 LYS A 66 10.729 -7.612 5.414 1.00 1.23 H new ATOM 0 HD3 LYS A 66 11.317 -6.454 6.591 1.00 1.23 H new ATOM 0 HE2 LYS A 66 11.258 -8.541 8.255 1.00 2.23 H new ATOM 0 HE3 LYS A 66 11.265 -9.490 6.782 1.00 2.23 H new ATOM 0 HZ1 LYS A 66 13.476 -9.184 7.636 1.00 3.45 H new ATOM 0 HZ2 LYS A 66 13.324 -8.414 6.130 1.00 3.45 H new ATOM 0 HZ3 LYS A 66 13.317 -7.495 7.558 1.00 3.45 H new ATOM 988 N LEU A 67 5.930 -4.627 7.041 1.00 0.28 N ATOM 989 CA LEU A 67 5.342 -3.491 7.732 1.00 0.30 C ATOM 990 C LEU A 67 4.564 -3.957 8.970 1.00 0.28 C ATOM 991 O LEU A 67 4.389 -3.176 9.903 1.00 0.31 O ATOM 992 CB LEU A 67 4.466 -2.665 6.770 1.00 0.29 C ATOM 993 CG LEU A 67 5.219 -1.619 5.939 1.00 0.37 C ATOM 994 CD1 LEU A 67 5.819 -0.542 6.844 1.00 0.85 C ATOM 995 CD2 LEU A 67 6.297 -2.175 5.007 1.00 0.63 C ATOM 0 H LEU A 67 5.695 -4.692 6.051 1.00 0.28 H new ATOM 0 HA LEU A 67 6.141 -2.837 8.081 1.00 0.30 H new ATOM 0 HB2 LEU A 67 3.957 -3.348 6.090 1.00 0.29 H new ATOM 0 HB3 LEU A 67 3.695 -2.159 7.350 1.00 0.29 H new ATOM 0 HG LEU A 67 4.461 -1.192 5.283 1.00 0.37 H new ATOM 0 HD11 LEU A 67 6.349 0.191 6.235 1.00 0.85 H new ATOM 0 HD12 LEU A 67 5.021 -0.046 7.397 1.00 0.85 H new ATOM 0 HD13 LEU A 67 6.515 -1.002 7.546 1.00 0.85 H new ATOM 0 HD21 LEU A 67 6.769 -1.355 4.466 1.00 0.63 H new ATOM 0 HD22 LEU A 67 7.049 -2.702 5.594 1.00 0.63 H new ATOM 0 HD23 LEU A 67 5.843 -2.865 4.296 1.00 0.63 H new ATOM 1007 N GLY A 68 4.125 -5.221 8.996 1.00 0.25 N ATOM 1008 CA GLY A 68 3.467 -5.837 10.135 1.00 0.26 C ATOM 1009 C GLY A 68 1.958 -5.793 9.947 1.00 0.30 C ATOM 1010 O GLY A 68 1.219 -5.727 10.928 1.00 0.37 O ATOM 0 H GLY A 68 4.224 -5.853 8.201 1.00 0.25 H new ATOM 0 HA2 GLY A 68 3.799 -6.870 10.243 1.00 0.26 H new ATOM 0 HA3 GLY A 68 3.743 -5.316 11.052 1.00 0.26 H new ATOM 1014 N TYR A 69 1.503 -5.803 8.690 1.00 0.27 N ATOM 1015 CA TYR A 69 0.083 -5.762 8.361 1.00 0.33 C ATOM 1016 C TYR A 69 -0.160 -6.708 7.195 1.00 0.28 C ATOM 1017 O TYR A 69 0.786 -7.096 6.518 1.00 0.26 O ATOM 1018 CB TYR A 69 -0.345 -4.334 8.002 1.00 0.37 C ATOM 1019 CG TYR A 69 -0.081 -3.305 9.086 1.00 0.43 C ATOM 1020 CD1 TYR A 69 1.219 -2.805 9.252 1.00 1.70 C ATOM 1021 CD2 TYR A 69 -1.133 -2.767 9.848 1.00 1.57 C ATOM 1022 CE1 TYR A 69 1.472 -1.770 10.164 1.00 1.77 C ATOM 1023 CE2 TYR A 69 -0.890 -1.699 10.731 1.00 1.59 C ATOM 1024 CZ TYR A 69 0.419 -1.213 10.906 1.00 0.69 C ATOM 1025 OH TYR A 69 0.675 -0.172 11.753 1.00 0.83 O ATOM 0 H TYR A 69 2.114 -5.840 7.874 1.00 0.27 H new ATOM 0 HA TYR A 69 -0.510 -6.074 9.221 1.00 0.33 H new ATOM 0 HB2 TYR A 69 0.177 -4.029 7.095 1.00 0.37 H new ATOM 0 HB3 TYR A 69 -1.410 -4.335 7.772 1.00 0.37 H new ATOM 0 HD1 TYR A 69 2.031 -3.220 8.673 1.00 1.70 H new ATOM 0 HD2 TYR A 69 -2.129 -3.174 9.755 1.00 1.57 H new ATOM 0 HE1 TYR A 69 2.479 -1.401 10.295 1.00 1.77 H new ATOM 0 HE2 TYR A 69 -1.709 -1.252 11.275 1.00 1.59 H new ATOM 0 HH TYR A 69 -0.156 0.103 12.193 1.00 0.83 H new ATOM 1035 N HIS A 70 -1.422 -7.062 6.951 1.00 0.33 N ATOM 1036 CA HIS A 70 -1.824 -7.929 5.869 1.00 0.33 C ATOM 1037 C HIS A 70 -2.828 -7.160 5.019 1.00 0.32 C ATOM 1038 O HIS A 70 -3.864 -6.705 5.507 1.00 0.36 O ATOM 1039 CB HIS A 70 -2.394 -9.274 6.352 1.00 0.50 C ATOM 1040 CG HIS A 70 -2.547 -9.527 7.833 1.00 1.96 C ATOM 1041 ND1 HIS A 70 -3.124 -8.697 8.755 1.00 3.46 N flip ATOM 1042 CD2 HIS A 70 -2.372 -10.749 8.441 1.00 2.76 C flip ATOM 1043 CE1 HIS A 70 -3.299 -9.413 9.941 1.00 4.55 C flip ATOM 1044 NE2 HIS A 70 -2.826 -10.646 9.703 1.00 4.12 N flip ATOM 0 H HIS A 70 -2.204 -6.740 7.521 1.00 0.33 H new ATOM 0 HA HIS A 70 -0.948 -8.199 5.279 1.00 0.33 H new ATOM 0 HB2 HIS A 70 -3.377 -9.395 5.897 1.00 0.50 H new ATOM 0 HB3 HIS A 70 -1.757 -10.062 5.950 1.00 0.50 H new ATOM 0 HD2 HIS A 70 -1.947 -11.632 7.987 1.00 2.76 H new ATOM 0 HE1 HIS A 70 -3.728 -9.048 10.863 1.00 4.55 H new ATOM 0 HE2 HIS A 70 -2.813 -11.403 10.387 1.00 4.12 H new ATOM 1052 N VAL A 71 -2.479 -7.004 3.746 1.00 0.31 N ATOM 1053 CA VAL A 71 -3.322 -6.410 2.720 1.00 0.27 C ATOM 1054 C VAL A 71 -4.212 -7.499 2.116 1.00 0.42 C ATOM 1055 O VAL A 71 -3.869 -8.677 2.204 1.00 0.75 O ATOM 1056 CB VAL A 71 -2.415 -5.749 1.670 1.00 0.41 C ATOM 1057 CG1 VAL A 71 -1.923 -6.735 0.611 1.00 0.83 C ATOM 1058 CG2 VAL A 71 -3.062 -4.525 1.035 1.00 0.41 C ATOM 0 H VAL A 71 -1.570 -7.299 3.390 1.00 0.31 H new ATOM 0 HA VAL A 71 -3.976 -5.643 3.134 1.00 0.27 H new ATOM 0 HB VAL A 71 -1.535 -5.404 2.212 1.00 0.41 H new ATOM 0 HG11 VAL A 71 -1.287 -6.213 -0.104 1.00 0.83 H new ATOM 0 HG12 VAL A 71 -1.353 -7.530 1.091 1.00 0.83 H new ATOM 0 HG13 VAL A 71 -2.778 -7.166 0.090 1.00 0.83 H new ATOM 0 HG21 VAL A 71 -2.382 -4.094 0.300 1.00 0.41 H new ATOM 0 HG22 VAL A 71 -3.990 -4.818 0.543 1.00 0.41 H new ATOM 0 HG23 VAL A 71 -3.278 -3.786 1.807 1.00 0.41 H new ATOM 1068 N VAL A 72 -5.325 -7.124 1.480 1.00 0.27 N ATOM 1069 CA VAL A 72 -6.202 -8.081 0.813 1.00 0.38 C ATOM 1070 C VAL A 72 -6.582 -7.603 -0.592 1.00 0.63 C ATOM 1071 O VAL A 72 -7.545 -6.864 -0.778 1.00 1.61 O ATOM 1072 CB VAL A 72 -7.433 -8.393 1.676 1.00 0.59 C ATOM 1073 CG1 VAL A 72 -7.193 -9.620 2.551 1.00 0.75 C ATOM 1074 CG2 VAL A 72 -7.842 -7.246 2.610 1.00 1.03 C ATOM 0 H VAL A 72 -5.639 -6.156 1.415 1.00 0.27 H new ATOM 0 HA VAL A 72 -5.654 -9.015 0.688 1.00 0.38 H new ATOM 0 HB VAL A 72 -8.235 -8.563 0.958 1.00 0.59 H new ATOM 0 HG11 VAL A 72 -8.081 -9.818 3.152 1.00 0.75 H new ATOM 0 HG12 VAL A 72 -6.983 -10.483 1.918 1.00 0.75 H new ATOM 0 HG13 VAL A 72 -6.343 -9.437 3.209 1.00 0.75 H new ATOM 0 HG21 VAL A 72 -8.719 -7.541 3.187 1.00 1.03 H new ATOM 0 HG22 VAL A 72 -7.020 -7.019 3.289 1.00 1.03 H new ATOM 0 HG23 VAL A 72 -8.078 -6.362 2.018 1.00 1.03 H new