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 38:sc= 1.52 USER MOD Set 1.2: A 61 GLN :FLIP amide:sc= 1.44 F(o=0.96,f=3) USER MOD Set 2.1: A 40 ASN : amide:sc= -0.233 K(o=-0.23,f=-3!) USER MOD Set 2.2: A 43 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 5 GLN :FLIP amide:sc= 1.05 F(o=-2.4,f=2.2) USER MOD Set 3.2: A 35 THR OG1 : rot -150:sc= 1.17 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN :FLIP amide:sc= -1.32 F(o=-2.6,f=-1.3) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 160:sc= 1.18 (180deg=1.02) USER MOD Single : A 31 MET CE :methyl -157:sc= -0.0865 (180deg=-0.577) USER MOD Single : A 38 ASN : amide:sc= 1.18 K(o=1.2,f=-0.15) USER MOD Single : A 45 THR OG1 : rot 77:sc= 0.783 USER MOD Single : A 47 ASN : amide:sc= -0.265 K(o=-0.26,f=-0.78) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot -160:sc= -0.67 USER MOD Single : A 63 LYS NZ :NH3+ 154:sc= 1.11 (180deg=0.994) 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= -0.0498 F(o=-2.1,f=-0.05) USER MOD ----------------------------------------------------------------- ATOM 65 N GLN A 5 2.375 3.554 -15.598 1.00 0.31 N ATOM 66 CA GLN A 5 2.025 3.320 -14.209 1.00 0.26 C ATOM 67 C GLN A 5 0.517 3.187 -14.027 1.00 0.28 C ATOM 68 O GLN A 5 -0.257 3.494 -14.932 1.00 0.39 O ATOM 69 CB GLN A 5 2.614 4.436 -13.343 1.00 0.29 C ATOM 70 CG GLN A 5 2.103 5.852 -13.656 1.00 0.28 C ATOM 71 CD GLN A 5 2.936 6.913 -12.942 1.00 0.37 C ATOM 72 OE1 GLN A 5 3.564 6.549 -11.831 1.00 0.65 O flip ATOM 73 NE2 GLN A 5 3.023 8.052 -13.390 1.00 0.40 N flip ATOM 0 HA GLN A 5 2.454 2.371 -13.888 1.00 0.26 H new ATOM 0 HB2 GLN A 5 2.400 4.213 -12.298 1.00 0.29 H new ATOM 0 HB3 GLN A 5 3.698 4.426 -13.455 1.00 0.29 H new ATOM 0 HG2 GLN A 5 2.137 6.023 -14.732 1.00 0.28 H new ATOM 0 HG3 GLN A 5 1.060 5.940 -13.352 1.00 0.28 H new ATOM 0 HE21 GLN A 5 2.529 8.302 -14.246 1.00 0.40 H new ATOM 0 HE22 GLN A 5 3.590 8.748 -12.906 1.00 0.40 H new ATOM 82 N LYS A 6 0.093 2.747 -12.841 1.00 0.25 N ATOM 83 CA LYS A 6 -1.314 2.706 -12.481 1.00 0.27 C ATOM 84 C LYS A 6 -1.440 2.925 -10.979 1.00 0.21 C ATOM 85 O LYS A 6 -0.480 2.710 -10.235 1.00 0.21 O ATOM 86 CB LYS A 6 -1.928 1.347 -12.863 1.00 0.37 C ATOM 87 CG LYS A 6 -2.659 1.411 -14.208 1.00 0.62 C ATOM 88 CD LYS A 6 -3.439 0.106 -14.429 1.00 1.63 C ATOM 89 CE LYS A 6 -4.041 0.016 -15.839 1.00 2.48 C ATOM 90 NZ LYS A 6 -5.039 1.074 -16.100 1.00 2.81 N ATOM 0 H LYS A 6 0.719 2.411 -12.109 1.00 0.25 H new ATOM 0 HA LYS A 6 -1.849 3.488 -13.020 1.00 0.27 H new ATOM 0 HB2 LYS A 6 -1.142 0.594 -12.912 1.00 0.37 H new ATOM 0 HB3 LYS A 6 -2.624 1.031 -12.086 1.00 0.37 H new ATOM 0 HG2 LYS A 6 -3.340 2.262 -14.224 1.00 0.62 H new ATOM 0 HG3 LYS A 6 -1.943 1.561 -15.016 1.00 0.62 H new ATOM 0 HD2 LYS A 6 -2.775 -0.743 -14.265 1.00 1.63 H new ATOM 0 HD3 LYS A 6 -4.237 0.034 -13.691 1.00 1.63 H new ATOM 0 HE2 LYS A 6 -3.241 0.086 -16.576 1.00 2.48 H new ATOM 0 HE3 LYS A 6 -4.509 -0.960 -15.968 1.00 2.48 H new ATOM 0 HZ1 LYS A 6 -5.414 0.968 -17.064 1.00 2.81 H new ATOM 0 HZ2 LYS A 6 -5.818 0.993 -15.415 1.00 2.81 H new ATOM 0 HZ3 LYS A 6 -4.589 2.007 -16.004 1.00 2.81 H new ATOM 104 N GLU A 7 -2.655 3.290 -10.562 1.00 0.24 N ATOM 105 CA GLU A 7 -3.097 3.192 -9.189 1.00 0.31 C ATOM 106 C GLU A 7 -3.566 1.756 -8.958 1.00 0.38 C ATOM 107 O GLU A 7 -4.229 1.167 -9.813 1.00 0.60 O ATOM 108 CB GLU A 7 -4.228 4.198 -8.915 1.00 0.47 C ATOM 109 CG GLU A 7 -5.295 4.264 -10.019 1.00 0.60 C ATOM 110 CD GLU A 7 -6.547 4.970 -9.518 1.00 1.33 C ATOM 111 OE1 GLU A 7 -6.447 6.192 -9.281 1.00 2.31 O ATOM 112 OE2 GLU A 7 -7.571 4.270 -9.373 1.00 2.63 O ATOM 0 H GLU A 7 -3.365 3.668 -11.190 1.00 0.24 H new ATOM 0 HA GLU A 7 -2.284 3.433 -8.504 1.00 0.31 H new ATOM 0 HB2 GLU A 7 -4.711 3.936 -7.974 1.00 0.47 H new ATOM 0 HB3 GLU A 7 -3.794 5.189 -8.786 1.00 0.47 H new ATOM 0 HG2 GLU A 7 -4.896 4.792 -10.885 1.00 0.60 H new ATOM 0 HG3 GLU A 7 -5.547 3.256 -10.348 1.00 0.60 H new ATOM 119 N ILE A 8 -3.218 1.196 -7.804 1.00 0.34 N ATOM 120 CA ILE A 8 -3.937 0.083 -7.215 1.00 0.32 C ATOM 121 C ILE A 8 -4.696 0.664 -6.027 1.00 0.26 C ATOM 122 O ILE A 8 -4.249 1.661 -5.456 1.00 0.26 O ATOM 123 CB ILE A 8 -2.938 -1.019 -6.812 1.00 0.36 C ATOM 124 CG1 ILE A 8 -3.519 -2.437 -6.903 1.00 0.60 C ATOM 125 CG2 ILE A 8 -2.354 -0.782 -5.415 1.00 0.45 C ATOM 126 CD1 ILE A 8 -3.811 -2.825 -8.355 1.00 1.11 C ATOM 0 H ILE A 8 -2.421 1.508 -7.250 1.00 0.34 H new ATOM 0 HA ILE A 8 -4.639 -0.388 -7.904 1.00 0.32 H new ATOM 0 HB ILE A 8 -2.135 -0.952 -7.546 1.00 0.36 H new ATOM 0 HG12 ILE A 8 -2.817 -3.149 -6.468 1.00 0.60 H new ATOM 0 HG13 ILE A 8 -4.436 -2.495 -6.317 1.00 0.60 H new ATOM 0 HG21 ILE A 8 -1.655 -1.583 -5.172 1.00 0.45 H new ATOM 0 HG22 ILE A 8 -1.831 0.174 -5.397 1.00 0.45 H new ATOM 0 HG23 ILE A 8 -3.160 -0.769 -4.681 1.00 0.45 H new ATOM 0 HD11 ILE A 8 -4.221 -3.834 -8.386 1.00 1.11 H new ATOM 0 HD12 ILE A 8 -4.532 -2.127 -8.780 1.00 1.11 H new ATOM 0 HD13 ILE A 8 -2.888 -2.791 -8.934 1.00 1.11 H new ATOM 138 N ALA A 9 -5.811 0.037 -5.652 1.00 0.27 N ATOM 139 CA ALA A 9 -6.573 0.374 -4.463 1.00 0.27 C ATOM 140 C ALA A 9 -7.134 -0.917 -3.885 1.00 0.25 C ATOM 141 O ALA A 9 -7.707 -1.699 -4.642 1.00 0.31 O ATOM 142 CB ALA A 9 -7.685 1.370 -4.802 1.00 0.36 C ATOM 0 H ALA A 9 -6.213 -0.736 -6.182 1.00 0.27 H new ATOM 0 HA ALA A 9 -5.934 0.856 -3.723 1.00 0.27 H new ATOM 0 HB1 ALA A 9 -8.246 1.611 -3.899 1.00 0.36 H new ATOM 0 HB2 ALA A 9 -7.246 2.280 -5.210 1.00 0.36 H new ATOM 0 HB3 ALA A 9 -8.356 0.929 -5.539 1.00 0.36 H new ATOM 148 N MET A 10 -6.920 -1.175 -2.590 1.00 0.25 N ATOM 149 CA MET A 10 -7.414 -2.387 -1.953 1.00 0.35 C ATOM 150 C MET A 10 -7.536 -2.196 -0.435 1.00 0.32 C ATOM 151 O MET A 10 -7.150 -1.148 0.091 1.00 0.31 O ATOM 152 CB MET A 10 -6.530 -3.576 -2.322 1.00 0.58 C ATOM 153 CG MET A 10 -5.085 -3.432 -1.838 1.00 0.73 C ATOM 154 SD MET A 10 -3.890 -2.949 -3.105 1.00 1.20 S ATOM 155 CE MET A 10 -2.391 -2.815 -2.105 1.00 1.02 C ATOM 0 H MET A 10 -6.405 -0.554 -1.966 1.00 0.25 H new ATOM 0 HA MET A 10 -8.417 -2.600 -2.323 1.00 0.35 H new ATOM 0 HB2 MET A 10 -6.959 -4.484 -1.898 1.00 0.58 H new ATOM 0 HB3 MET A 10 -6.532 -3.699 -3.405 1.00 0.58 H new ATOM 0 HG2 MET A 10 -5.059 -2.693 -1.037 1.00 0.73 H new ATOM 0 HG3 MET A 10 -4.768 -4.381 -1.406 1.00 0.73 H new ATOM 0 HE1 MET A 10 -1.555 -2.523 -2.740 1.00 1.02 H new ATOM 0 HE2 MET A 10 -2.537 -2.064 -1.329 1.00 1.02 H new ATOM 0 HE3 MET A 10 -2.175 -3.778 -1.642 1.00 1.02 H new ATOM 165 N GLN A 11 -8.061 -3.209 0.263 1.00 0.34 N ATOM 166 CA GLN A 11 -8.357 -3.157 1.689 1.00 0.31 C ATOM 167 C GLN A 11 -7.177 -3.720 2.468 1.00 0.30 C ATOM 168 O GLN A 11 -6.473 -4.611 1.987 1.00 0.39 O ATOM 169 CB GLN A 11 -9.643 -3.914 2.069 1.00 0.34 C ATOM 170 CG GLN A 11 -10.897 -3.496 1.290 1.00 0.59 C ATOM 171 CD GLN A 11 -10.814 -3.815 -0.198 1.00 1.25 C ATOM 172 OE1 GLN A 11 -10.294 -4.992 -0.538 1.00 3.07 O flip ATOM 173 NE2 GLN A 11 -11.178 -2.996 -1.037 1.00 0.81 N flip ATOM 0 H GLN A 11 -8.295 -4.106 -0.163 1.00 0.34 H new ATOM 0 HA GLN A 11 -8.524 -2.111 1.945 1.00 0.31 H new ATOM 0 HB2 GLN A 11 -9.477 -4.980 1.916 1.00 0.34 H new ATOM 0 HB3 GLN A 11 -9.830 -3.770 3.133 1.00 0.34 H new ATOM 0 HG2 GLN A 11 -11.765 -3.999 1.715 1.00 0.59 H new ATOM 0 HG3 GLN A 11 -11.056 -2.425 1.417 1.00 0.59 H new ATOM 0 HE21 GLN A 11 -11.572 -2.103 -0.741 1.00 0.81 H new ATOM 0 HE22 GLN A 11 -11.086 -3.208 -2.030 1.00 0.81 H new ATOM 182 N VAL A 12 -6.979 -3.207 3.681 1.00 0.32 N ATOM 183 CA VAL A 12 -5.926 -3.659 4.576 1.00 0.32 C ATOM 184 C VAL A 12 -6.563 -4.312 5.795 1.00 0.39 C ATOM 185 O VAL A 12 -7.760 -4.157 6.020 1.00 0.70 O ATOM 186 CB VAL A 12 -4.976 -2.503 4.939 1.00 0.37 C ATOM 187 CG1 VAL A 12 -3.557 -3.014 5.204 1.00 0.37 C ATOM 188 CG2 VAL A 12 -4.880 -1.485 3.801 1.00 0.43 C ATOM 0 H VAL A 12 -7.553 -2.459 4.070 1.00 0.32 H new ATOM 0 HA VAL A 12 -5.306 -4.405 4.080 1.00 0.32 H new ATOM 0 HB VAL A 12 -5.389 -2.038 5.834 1.00 0.37 H new ATOM 0 HG11 VAL A 12 -2.909 -2.175 5.458 1.00 0.37 H new ATOM 0 HG12 VAL A 12 -3.574 -3.722 6.032 1.00 0.37 H new ATOM 0 HG13 VAL A 12 -3.176 -3.509 4.311 1.00 0.37 H new ATOM 0 HG21 VAL A 12 -4.202 -0.681 4.088 1.00 0.43 H new ATOM 0 HG22 VAL A 12 -4.502 -1.976 2.904 1.00 0.43 H new ATOM 0 HG23 VAL A 12 -5.868 -1.071 3.599 1.00 0.43 H new ATOM 198 N SER A 13 -5.775 -5.044 6.581 1.00 0.32 N ATOM 199 CA SER A 13 -6.205 -5.571 7.859 1.00 0.41 C ATOM 200 C SER A 13 -5.099 -5.278 8.878 1.00 0.44 C ATOM 201 O SER A 13 -3.922 -5.246 8.517 1.00 0.64 O ATOM 202 CB SER A 13 -6.535 -7.062 7.692 1.00 0.75 C ATOM 203 OG SER A 13 -7.601 -7.418 8.551 1.00 1.10 O ATOM 0 H SER A 13 -4.814 -5.285 6.340 1.00 0.32 H new ATOM 0 HA SER A 13 -7.116 -5.100 8.229 1.00 0.41 H new ATOM 0 HB2 SER A 13 -6.806 -7.270 6.657 1.00 0.75 H new ATOM 0 HB3 SER A 13 -5.656 -7.666 7.919 1.00 0.75 H new ATOM 0 HG SER A 13 -7.808 -8.369 8.439 1.00 1.10 H new ATOM 299 N ALA A 22 -1.366 4.801 7.383 1.00 0.35 N ATOM 300 CA ALA A 22 -0.457 5.725 6.741 1.00 0.28 C ATOM 301 C ALA A 22 0.982 5.201 6.785 1.00 0.30 C ATOM 302 O ALA A 22 1.675 5.295 5.778 1.00 0.29 O ATOM 303 CB ALA A 22 -0.579 7.091 7.411 1.00 0.26 C ATOM 0 HA ALA A 22 -0.724 5.824 5.689 1.00 0.28 H new ATOM 0 HB1 ALA A 22 0.103 7.793 6.932 1.00 0.26 H new ATOM 0 HB2 ALA A 22 -1.602 7.455 7.312 1.00 0.26 H new ATOM 0 HB3 ALA A 22 -0.326 7.002 8.467 1.00 0.26 H new ATOM 309 N ARG A 23 1.442 4.643 7.913 1.00 0.36 N ATOM 310 CA ARG A 23 2.776 4.048 7.995 1.00 0.40 C ATOM 311 C ARG A 23 2.909 2.891 7.010 1.00 0.38 C ATOM 312 O ARG A 23 3.920 2.807 6.309 1.00 0.41 O ATOM 313 CB ARG A 23 3.101 3.570 9.417 1.00 0.52 C ATOM 314 CG ARG A 23 3.300 4.739 10.387 1.00 0.64 C ATOM 315 CD ARG A 23 4.754 5.234 10.333 1.00 1.08 C ATOM 316 NE ARG A 23 4.976 6.403 11.199 1.00 1.72 N ATOM 317 CZ ARG A 23 5.097 6.372 12.537 1.00 2.56 C ATOM 318 NH1 ARG A 23 4.956 5.217 13.194 1.00 3.38 N ATOM 319 NH2 ARG A 23 5.360 7.499 13.207 1.00 3.47 N ATOM 0 H ARG A 23 0.907 4.593 8.780 1.00 0.36 H new ATOM 0 HA ARG A 23 3.494 4.825 7.732 1.00 0.40 H new ATOM 0 HB2 ARG A 23 2.293 2.933 9.778 1.00 0.52 H new ATOM 0 HB3 ARG A 23 4.004 2.959 9.396 1.00 0.52 H new ATOM 0 HG2 ARG A 23 2.622 5.553 10.131 1.00 0.64 H new ATOM 0 HG3 ARG A 23 3.053 4.425 11.401 1.00 0.64 H new ATOM 0 HD2 ARG A 23 5.422 4.428 10.636 1.00 1.08 H new ATOM 0 HD3 ARG A 23 5.010 5.491 9.305 1.00 1.08 H new ATOM 0 HE ARG A 23 5.044 7.314 10.745 1.00 1.72 H new ATOM 0 HH11 ARG A 23 4.757 4.359 12.680 1.00 3.38 H new ATOM 0 HH12 ARG A 23 5.048 5.193 14.210 1.00 3.38 H new ATOM 0 HH21 ARG A 23 5.468 8.379 12.702 1.00 3.47 H new ATOM 0 HH22 ARG A 23 5.452 7.479 14.223 1.00 3.47 H new ATOM 333 N ILE A 24 1.895 2.020 6.964 1.00 0.36 N ATOM 334 CA ILE A 24 1.874 0.876 6.058 1.00 0.40 C ATOM 335 C ILE A 24 2.241 1.365 4.659 1.00 0.35 C ATOM 336 O ILE A 24 3.252 0.957 4.083 1.00 0.37 O ATOM 337 CB ILE A 24 0.493 0.179 6.051 1.00 0.43 C ATOM 338 CG1 ILE A 24 0.058 -0.260 7.452 1.00 0.52 C ATOM 339 CG2 ILE A 24 0.532 -1.037 5.126 1.00 0.52 C ATOM 340 CD1 ILE A 24 -1.349 -0.875 7.448 1.00 0.67 C ATOM 0 H ILE A 24 1.067 2.092 7.556 1.00 0.36 H new ATOM 0 HA ILE A 24 2.597 0.135 6.398 1.00 0.40 H new ATOM 0 HB ILE A 24 -0.236 0.905 5.690 1.00 0.43 H new ATOM 0 HG12 ILE A 24 0.771 -0.986 7.842 1.00 0.52 H new ATOM 0 HG13 ILE A 24 0.077 0.598 8.124 1.00 0.52 H new ATOM 0 HG21 ILE A 24 -0.443 -1.524 5.125 1.00 0.52 H new ATOM 0 HG22 ILE A 24 0.779 -0.716 4.114 1.00 0.52 H new ATOM 0 HG23 ILE A 24 1.288 -1.739 5.479 1.00 0.52 H new ATOM 0 HD11 ILE A 24 -1.619 -1.173 8.461 1.00 0.67 H new ATOM 0 HD12 ILE A 24 -2.066 -0.140 7.083 1.00 0.67 H new ATOM 0 HD13 ILE A 24 -1.362 -1.749 6.797 1.00 0.67 H new ATOM 352 N GLU A 25 1.421 2.273 4.131 1.00 0.28 N ATOM 353 CA GLU A 25 1.604 2.702 2.759 1.00 0.23 C ATOM 354 C GLU A 25 2.837 3.591 2.601 1.00 0.23 C ATOM 355 O GLU A 25 3.497 3.561 1.568 1.00 0.31 O ATOM 356 CB GLU A 25 0.345 3.385 2.226 1.00 0.25 C ATOM 357 CG GLU A 25 -0.009 2.786 0.851 1.00 0.25 C ATOM 358 CD GLU A 25 -0.510 1.342 0.902 1.00 1.26 C ATOM 359 OE1 GLU A 25 -0.620 0.803 2.025 1.00 2.58 O ATOM 360 OE2 GLU A 25 -0.770 0.804 -0.194 1.00 1.95 O ATOM 0 H GLU A 25 0.644 2.713 4.624 1.00 0.28 H new ATOM 0 HA GLU A 25 1.778 1.810 2.157 1.00 0.23 H new ATOM 0 HB2 GLU A 25 -0.482 3.245 2.922 1.00 0.25 H new ATOM 0 HB3 GLU A 25 0.508 4.459 2.138 1.00 0.25 H new ATOM 0 HG2 GLU A 25 -0.773 3.407 0.384 1.00 0.25 H new ATOM 0 HG3 GLU A 25 0.872 2.830 0.211 1.00 0.25 H new ATOM 367 N LYS A 26 3.163 4.411 3.606 1.00 0.23 N ATOM 368 CA LYS A 26 4.358 5.231 3.582 1.00 0.25 C ATOM 369 C LYS A 26 5.600 4.370 3.368 1.00 0.24 C ATOM 370 O LYS A 26 6.504 4.775 2.639 1.00 0.29 O ATOM 371 CB LYS A 26 4.464 6.039 4.875 1.00 0.33 C ATOM 372 CG LYS A 26 3.625 7.325 4.826 1.00 0.43 C ATOM 373 CD LYS A 26 4.412 8.426 4.097 1.00 0.53 C ATOM 374 CE LYS A 26 3.624 9.738 3.970 1.00 0.61 C ATOM 375 NZ LYS A 26 3.385 10.388 5.276 1.00 1.73 N ATOM 0 H LYS A 26 2.602 4.518 4.451 1.00 0.23 H new ATOM 0 HA LYS A 26 4.290 5.927 2.746 1.00 0.25 H new ATOM 0 HB2 LYS A 26 4.136 5.425 5.713 1.00 0.33 H new ATOM 0 HB3 LYS A 26 5.508 6.295 5.057 1.00 0.33 H new ATOM 0 HG2 LYS A 26 2.682 7.137 4.312 1.00 0.43 H new ATOM 0 HG3 LYS A 26 3.378 7.649 5.837 1.00 0.43 H new ATOM 0 HD2 LYS A 26 5.342 8.617 4.633 1.00 0.53 H new ATOM 0 HD3 LYS A 26 4.684 8.073 3.102 1.00 0.53 H new ATOM 0 HE2 LYS A 26 4.170 10.424 3.322 1.00 0.61 H new ATOM 0 HE3 LYS A 26 2.667 9.537 3.488 1.00 0.61 H new ATOM 0 HZ1 LYS A 26 2.850 11.268 5.133 1.00 1.73 H new ATOM 0 HZ2 LYS A 26 2.840 9.747 5.888 1.00 1.73 H new ATOM 0 HZ3 LYS A 26 4.296 10.606 5.727 1.00 1.73 H new ATOM 389 N GLY A 27 5.630 3.177 3.967 1.00 0.25 N ATOM 390 CA GLY A 27 6.628 2.178 3.625 1.00 0.30 C ATOM 391 C GLY A 27 6.683 1.974 2.110 1.00 0.31 C ATOM 392 O GLY A 27 7.742 2.106 1.503 1.00 0.38 O ATOM 0 H GLY A 27 4.972 2.886 4.690 1.00 0.25 H new ATOM 0 HA2 GLY A 27 7.606 2.491 3.992 1.00 0.30 H new ATOM 0 HA3 GLY A 27 6.391 1.235 4.117 1.00 0.30 H new ATOM 396 N LEU A 28 5.542 1.706 1.474 1.00 0.30 N ATOM 397 CA LEU A 28 5.494 1.515 0.032 1.00 0.33 C ATOM 398 C LEU A 28 5.867 2.782 -0.739 1.00 0.34 C ATOM 399 O LEU A 28 6.473 2.680 -1.797 1.00 0.38 O ATOM 400 CB LEU A 28 4.135 0.985 -0.402 1.00 0.32 C ATOM 401 CG LEU A 28 3.800 -0.368 0.232 1.00 0.32 C ATOM 402 CD1 LEU A 28 2.362 -0.679 -0.181 1.00 0.34 C ATOM 403 CD2 LEU A 28 4.814 -1.469 -0.137 1.00 0.33 C ATOM 0 H LEU A 28 4.639 1.617 1.940 1.00 0.30 H new ATOM 0 HA LEU A 28 6.248 0.767 -0.214 1.00 0.33 H new ATOM 0 HB2 LEU A 28 3.365 1.708 -0.134 1.00 0.32 H new ATOM 0 HB3 LEU A 28 4.117 0.888 -1.487 1.00 0.32 H new ATOM 0 HG LEU A 28 3.876 -0.328 1.319 1.00 0.32 H new ATOM 0 HD11 LEU A 28 2.061 -1.637 0.242 1.00 0.34 H new ATOM 0 HD12 LEU A 28 1.700 0.104 0.188 1.00 0.34 H new ATOM 0 HD13 LEU A 28 2.298 -0.726 -1.268 1.00 0.34 H new ATOM 0 HD21 LEU A 28 4.525 -2.405 0.341 1.00 0.33 H new ATOM 0 HD22 LEU A 28 4.828 -1.603 -1.219 1.00 0.33 H new ATOM 0 HD23 LEU A 28 5.807 -1.178 0.205 1.00 0.33 H new ATOM 415 N LYS A 29 5.584 3.976 -0.208 1.00 0.32 N ATOM 416 CA LYS A 29 6.072 5.241 -0.760 1.00 0.38 C ATOM 417 C LYS A 29 7.617 5.288 -0.802 1.00 0.42 C ATOM 418 O LYS A 29 8.191 6.209 -1.389 1.00 0.63 O ATOM 419 CB LYS A 29 5.360 6.453 -0.121 1.00 0.44 C ATOM 420 CG LYS A 29 5.936 7.815 -0.546 1.00 0.63 C ATOM 421 CD LYS A 29 5.073 9.028 -0.154 1.00 1.15 C ATOM 422 CE LYS A 29 3.659 8.950 -0.752 1.00 1.08 C ATOM 423 NZ LYS A 29 3.044 10.275 -0.983 1.00 1.74 N ATOM 0 H LYS A 29 5.005 4.091 0.624 1.00 0.32 H new ATOM 0 HA LYS A 29 5.790 5.308 -1.811 1.00 0.38 H new ATOM 0 HB2 LYS A 29 4.303 6.420 -0.384 1.00 0.44 H new ATOM 0 HB3 LYS A 29 5.422 6.367 0.964 1.00 0.44 H new ATOM 0 HG2 LYS A 29 6.925 7.931 -0.102 1.00 0.63 H new ATOM 0 HG3 LYS A 29 6.070 7.816 -1.628 1.00 0.63 H new ATOM 0 HD2 LYS A 29 5.004 9.087 0.932 1.00 1.15 H new ATOM 0 HD3 LYS A 29 5.559 9.943 -0.493 1.00 1.15 H new ATOM 0 HE2 LYS A 29 3.702 8.408 -1.697 1.00 1.08 H new ATOM 0 HE3 LYS A 29 3.021 8.373 -0.082 1.00 1.08 H new ATOM 0 HZ1 LYS A 29 2.272 10.184 -1.674 1.00 1.74 H new ATOM 0 HZ2 LYS A 29 2.665 10.643 -0.087 1.00 1.74 H new ATOM 0 HZ3 LYS A 29 3.762 10.932 -1.350 1.00 1.74 H new ATOM 437 N ARG A 30 8.318 4.376 -0.117 1.00 0.36 N ATOM 438 CA ARG A 30 9.765 4.187 -0.233 1.00 0.39 C ATOM 439 C ARG A 30 10.174 3.024 -1.163 1.00 0.32 C ATOM 440 O ARG A 30 11.372 2.822 -1.354 1.00 0.42 O ATOM 441 CB ARG A 30 10.364 4.029 1.178 1.00 0.55 C ATOM 442 CG ARG A 30 10.868 5.348 1.784 1.00 0.93 C ATOM 443 CD ARG A 30 9.787 6.439 1.843 1.00 1.78 C ATOM 444 NE ARG A 30 9.790 7.283 0.633 1.00 3.19 N ATOM 445 CZ ARG A 30 10.558 8.369 0.452 1.00 3.95 C ATOM 446 NH1 ARG A 30 11.490 8.682 1.360 1.00 3.93 N ATOM 447 NH2 ARG A 30 10.390 9.136 -0.630 1.00 5.41 N ATOM 0 H ARG A 30 7.883 3.736 0.547 1.00 0.36 H new ATOM 0 HA ARG A 30 10.175 5.076 -0.713 1.00 0.39 H new ATOM 0 HB2 ARG A 30 9.610 3.601 1.838 1.00 0.55 H new ATOM 0 HB3 ARG A 30 11.190 3.319 1.135 1.00 0.55 H new ATOM 0 HG2 ARG A 30 11.240 5.159 2.791 1.00 0.93 H new ATOM 0 HG3 ARG A 30 11.711 5.712 1.196 1.00 0.93 H new ATOM 0 HD2 ARG A 30 8.808 5.974 1.959 1.00 1.78 H new ATOM 0 HD3 ARG A 30 9.949 7.063 2.722 1.00 1.78 H new ATOM 0 HE ARG A 30 9.160 7.021 -0.125 1.00 3.19 H new ATOM 0 HH11 ARG A 30 11.615 8.096 2.186 1.00 3.93 H new ATOM 0 HH12 ARG A 30 12.076 9.506 1.226 1.00 3.93 H new ATOM 0 HH21 ARG A 30 9.677 8.896 -1.319 1.00 5.41 H new ATOM 0 HH22 ARG A 30 10.974 9.961 -0.766 1.00 5.41 H new ATOM 461 N MET A 31 9.247 2.264 -1.759 1.00 0.30 N ATOM 462 CA MET A 31 9.604 1.159 -2.654 1.00 0.27 C ATOM 463 C MET A 31 10.014 1.671 -4.046 1.00 0.20 C ATOM 464 O MET A 31 9.389 2.589 -4.581 1.00 0.22 O ATOM 465 CB MET A 31 8.475 0.120 -2.747 1.00 0.28 C ATOM 466 CG MET A 31 8.584 -0.998 -1.700 1.00 0.39 C ATOM 467 SD MET A 31 8.803 -0.521 0.037 1.00 2.35 S ATOM 468 CE MET A 31 10.579 -0.781 0.264 1.00 3.03 C ATOM 0 H MET A 31 8.243 2.395 -1.637 1.00 0.30 H new ATOM 0 HA MET A 31 10.471 0.659 -2.222 1.00 0.27 H new ATOM 0 HB2 MET A 31 7.516 0.625 -2.629 1.00 0.28 H new ATOM 0 HB3 MET A 31 8.481 -0.324 -3.743 1.00 0.28 H new ATOM 0 HG2 MET A 31 7.683 -1.608 -1.768 1.00 0.39 H new ATOM 0 HG3 MET A 31 9.422 -1.636 -1.979 1.00 0.39 H new ATOM 0 HE1 MET A 31 10.792 -0.931 1.322 1.00 3.03 H new ATOM 0 HE2 MET A 31 10.893 -1.661 -0.297 1.00 3.03 H new ATOM 0 HE3 MET A 31 11.123 0.092 -0.096 1.00 3.03 H new ATOM 478 N PRO A 32 11.060 1.080 -4.650 1.00 0.21 N ATOM 479 CA PRO A 32 11.623 1.535 -5.911 1.00 0.23 C ATOM 480 C PRO A 32 10.644 1.281 -7.054 1.00 0.23 C ATOM 481 O PRO A 32 10.667 0.199 -7.620 1.00 0.37 O ATOM 482 CB PRO A 32 12.908 0.715 -6.093 1.00 0.33 C ATOM 483 CG PRO A 32 12.607 -0.588 -5.350 1.00 0.36 C ATOM 484 CD PRO A 32 11.772 -0.097 -4.169 1.00 0.31 C ATOM 0 HA PRO A 32 11.825 2.606 -5.911 1.00 0.23 H new ATOM 0 HB2 PRO A 32 13.124 0.536 -7.146 1.00 0.33 H new ATOM 0 HB3 PRO A 32 13.774 1.226 -5.672 1.00 0.33 H new ATOM 0 HG2 PRO A 32 12.057 -1.294 -5.972 1.00 0.36 H new ATOM 0 HG3 PRO A 32 13.517 -1.091 -5.024 1.00 0.36 H new ATOM 0 HD2 PRO A 32 11.076 -0.866 -3.835 1.00 0.31 H new ATOM 0 HD3 PRO A 32 12.406 0.150 -3.317 1.00 0.31 H new ATOM 492 N GLY A 33 9.803 2.262 -7.390 1.00 0.20 N ATOM 493 CA GLY A 33 8.841 2.189 -8.485 1.00 0.19 C ATOM 494 C GLY A 33 7.486 2.770 -8.084 1.00 0.18 C ATOM 495 O GLY A 33 6.620 2.961 -8.937 1.00 0.20 O ATOM 0 H GLY A 33 9.774 3.152 -6.893 1.00 0.20 H new ATOM 0 HA2 GLY A 33 9.229 2.731 -9.347 1.00 0.19 H new ATOM 0 HA3 GLY A 33 8.716 1.150 -8.791 1.00 0.19 H new ATOM 499 N VAL A 34 7.286 3.069 -6.795 1.00 0.19 N ATOM 500 CA VAL A 34 6.151 3.854 -6.339 1.00 0.17 C ATOM 501 C VAL A 34 6.245 5.298 -6.848 1.00 0.17 C ATOM 502 O VAL A 34 7.335 5.792 -7.137 1.00 0.22 O ATOM 503 CB VAL A 34 6.111 3.797 -4.808 1.00 0.24 C ATOM 504 CG1 VAL A 34 7.208 4.699 -4.225 1.00 0.31 C ATOM 505 CG2 VAL A 34 4.722 4.164 -4.268 1.00 0.29 C ATOM 0 H VAL A 34 7.910 2.770 -6.046 1.00 0.19 H new ATOM 0 HA VAL A 34 5.225 3.441 -6.740 1.00 0.17 H new ATOM 0 HB VAL A 34 6.306 2.773 -4.491 1.00 0.24 H new ATOM 0 HG11 VAL A 34 7.175 4.655 -3.136 1.00 0.31 H new ATOM 0 HG12 VAL A 34 8.183 4.357 -4.573 1.00 0.31 H new ATOM 0 HG13 VAL A 34 7.046 5.726 -4.551 1.00 0.31 H new ATOM 0 HG21 VAL A 34 4.730 4.113 -3.179 1.00 0.29 H new ATOM 0 HG22 VAL A 34 4.465 5.176 -4.582 1.00 0.29 H new ATOM 0 HG23 VAL A 34 3.983 3.464 -4.659 1.00 0.29 H new ATOM 515 N THR A 35 5.104 5.982 -6.913 1.00 0.19 N ATOM 516 CA THR A 35 5.002 7.419 -7.144 1.00 0.26 C ATOM 517 C THR A 35 4.329 8.099 -5.953 1.00 0.30 C ATOM 518 O THR A 35 4.908 9.006 -5.355 1.00 0.45 O ATOM 519 CB THR A 35 4.273 7.719 -8.467 1.00 0.33 C ATOM 520 OG1 THR A 35 3.962 6.512 -9.133 1.00 0.36 O ATOM 521 CG2 THR A 35 5.154 8.556 -9.398 1.00 0.39 C ATOM 0 H THR A 35 4.194 5.534 -6.802 1.00 0.19 H new ATOM 0 HA THR A 35 6.007 7.830 -7.238 1.00 0.26 H new ATOM 0 HB THR A 35 3.364 8.270 -8.225 1.00 0.33 H new ATOM 0 HG1 THR A 35 3.958 6.664 -10.101 1.00 0.36 H new ATOM 0 HG21 THR A 35 4.617 8.755 -10.326 1.00 0.39 H new ATOM 0 HG22 THR A 35 5.402 9.500 -8.913 1.00 0.39 H new ATOM 0 HG23 THR A 35 6.071 8.010 -9.619 1.00 0.39 H new ATOM 529 N ASP A 36 3.116 7.662 -5.596 1.00 0.22 N ATOM 530 CA ASP A 36 2.368 8.218 -4.475 1.00 0.20 C ATOM 531 C ASP A 36 1.604 7.107 -3.757 1.00 0.26 C ATOM 532 O ASP A 36 1.345 6.067 -4.353 1.00 0.51 O ATOM 533 CB ASP A 36 1.428 9.342 -4.934 1.00 0.35 C ATOM 534 CG ASP A 36 0.548 9.789 -3.778 1.00 1.71 C ATOM 535 OD1 ASP A 36 1.151 10.064 -2.714 1.00 2.41 O ATOM 536 OD2 ASP A 36 -0.691 9.727 -3.908 1.00 3.14 O ATOM 0 H ASP A 36 2.628 6.909 -6.082 1.00 0.22 H new ATOM 0 HA ASP A 36 3.073 8.661 -3.772 1.00 0.20 H new ATOM 0 HB2 ASP A 36 2.010 10.185 -5.306 1.00 0.35 H new ATOM 0 HB3 ASP A 36 0.808 8.994 -5.760 1.00 0.35 H new ATOM 541 N ALA A 37 1.262 7.335 -2.485 1.00 0.21 N ATOM 542 CA ALA A 37 0.441 6.472 -1.656 1.00 0.28 C ATOM 543 C ALA A 37 -0.562 7.346 -0.906 1.00 0.38 C ATOM 544 O ALA A 37 -0.163 8.380 -0.368 1.00 0.67 O ATOM 545 CB ALA A 37 1.327 5.709 -0.676 1.00 0.54 C ATOM 0 H ALA A 37 1.570 8.171 -1.988 1.00 0.21 H new ATOM 0 HA ALA A 37 -0.093 5.745 -2.269 1.00 0.28 H new ATOM 0 HB1 ALA A 37 0.708 5.062 -0.054 1.00 0.54 H new ATOM 0 HB2 ALA A 37 2.044 5.103 -1.230 1.00 0.54 H new ATOM 0 HB3 ALA A 37 1.862 6.416 -0.043 1.00 0.54 H new ATOM 551 N ASN A 38 -1.835 6.937 -0.864 1.00 0.26 N ATOM 552 CA ASN A 38 -2.934 7.717 -0.313 1.00 0.33 C ATOM 553 C ASN A 38 -3.891 6.773 0.421 1.00 0.26 C ATOM 554 O ASN A 38 -4.460 5.860 -0.175 1.00 0.28 O ATOM 555 CB ASN A 38 -3.643 8.499 -1.433 1.00 0.43 C ATOM 556 CG ASN A 38 -3.394 9.998 -1.317 1.00 0.75 C ATOM 557 OD1 ASN A 38 -4.034 10.664 -0.509 1.00 1.42 O ATOM 558 ND2 ASN A 38 -2.475 10.563 -2.095 1.00 0.88 N ATOM 0 H ASN A 38 -2.131 6.029 -1.223 1.00 0.26 H new ATOM 0 HA ASN A 38 -2.558 8.450 0.401 1.00 0.33 H new ATOM 0 HB2 ASN A 38 -3.292 8.146 -2.402 1.00 0.43 H new ATOM 0 HB3 ASN A 38 -4.715 8.304 -1.391 1.00 0.43 H new ATOM 0 HD21 ASN A 38 -2.293 11.564 -2.025 1.00 0.88 H new ATOM 0 HD22 ASN A 38 -1.952 9.995 -2.761 1.00 0.88 H new ATOM 565 N VAL A 39 -4.027 6.966 1.736 1.00 0.27 N ATOM 566 CA VAL A 39 -4.815 6.113 2.617 1.00 0.28 C ATOM 567 C VAL A 39 -6.256 6.622 2.753 1.00 0.27 C ATOM 568 O VAL A 39 -6.472 7.828 2.858 1.00 0.37 O ATOM 569 CB VAL A 39 -4.069 5.970 3.954 1.00 0.43 C ATOM 570 CG1 VAL A 39 -4.006 7.274 4.762 1.00 0.58 C ATOM 571 CG2 VAL A 39 -4.686 4.864 4.806 1.00 0.55 C ATOM 0 H VAL A 39 -3.579 7.741 2.225 1.00 0.27 H new ATOM 0 HA VAL A 39 -4.920 5.116 2.189 1.00 0.28 H new ATOM 0 HB VAL A 39 -3.044 5.707 3.694 1.00 0.43 H new ATOM 0 HG11 VAL A 39 -3.466 7.100 5.693 1.00 0.58 H new ATOM 0 HG12 VAL A 39 -3.490 8.038 4.180 1.00 0.58 H new ATOM 0 HG13 VAL A 39 -5.018 7.612 4.987 1.00 0.58 H new ATOM 0 HG21 VAL A 39 -4.141 4.782 5.746 1.00 0.55 H new ATOM 0 HG22 VAL A 39 -5.730 5.102 5.011 1.00 0.55 H new ATOM 0 HG23 VAL A 39 -4.628 3.917 4.270 1.00 0.55 H new ATOM 581 N ASN A 40 -7.233 5.706 2.759 1.00 0.24 N ATOM 582 CA ASN A 40 -8.660 5.986 2.880 1.00 0.28 C ATOM 583 C ASN A 40 -9.332 5.087 3.919 1.00 0.27 C ATOM 584 O ASN A 40 -10.185 4.252 3.605 1.00 0.24 O ATOM 585 CB ASN A 40 -9.350 5.858 1.516 1.00 0.30 C ATOM 586 CG ASN A 40 -10.734 6.503 1.545 1.00 0.80 C ATOM 587 OD1 ASN A 40 -11.053 7.274 2.446 1.00 0.97 O ATOM 588 ND2 ASN A 40 -11.587 6.165 0.585 1.00 1.23 N ATOM 0 H ASN A 40 -7.037 4.709 2.676 1.00 0.24 H new ATOM 0 HA ASN A 40 -8.766 7.013 3.229 1.00 0.28 H new ATOM 0 HB2 ASN A 40 -8.739 6.333 0.748 1.00 0.30 H new ATOM 0 HB3 ASN A 40 -9.440 4.806 1.246 1.00 0.30 H new ATOM 0 HD21 ASN A 40 -12.532 6.548 0.585 1.00 1.23 H new ATOM 0 HD22 ASN A 40 -11.297 5.522 -0.152 1.00 1.23 H new ATOM 595 N LEU A 41 -8.983 5.286 5.191 1.00 0.33 N ATOM 596 CA LEU A 41 -9.575 4.522 6.283 1.00 0.37 C ATOM 597 C LEU A 41 -11.059 4.796 6.473 1.00 0.40 C ATOM 598 O LEU A 41 -11.745 3.973 7.072 1.00 0.41 O ATOM 599 CB LEU A 41 -8.834 4.759 7.595 1.00 0.50 C ATOM 600 CG LEU A 41 -7.378 4.296 7.523 1.00 0.58 C ATOM 601 CD1 LEU A 41 -6.808 4.341 8.937 1.00 0.74 C ATOM 602 CD2 LEU A 41 -7.256 2.874 6.962 1.00 0.55 C ATOM 0 H LEU A 41 -8.290 5.973 5.488 1.00 0.33 H new ATOM 0 HA LEU A 41 -9.473 3.476 5.995 1.00 0.37 H new ATOM 0 HB2 LEU A 41 -8.865 5.820 7.842 1.00 0.50 H new ATOM 0 HB3 LEU A 41 -9.343 4.229 8.400 1.00 0.50 H new ATOM 0 HG LEU A 41 -6.827 4.954 6.851 1.00 0.58 H new ATOM 0 HD11 LEU A 41 -5.768 4.016 8.921 1.00 0.74 H new ATOM 0 HD12 LEU A 41 -6.863 5.360 9.319 1.00 0.74 H new ATOM 0 HD13 LEU A 41 -7.385 3.679 9.583 1.00 0.74 H new ATOM 0 HD21 LEU A 41 -6.206 2.585 6.928 1.00 0.55 H new ATOM 0 HD22 LEU A 41 -7.802 2.182 7.603 1.00 0.55 H new ATOM 0 HD23 LEU A 41 -7.673 2.843 5.956 1.00 0.55 H new ATOM 614 N ALA A 42 -11.576 5.883 5.896 1.00 0.43 N ATOM 615 CA ALA A 42 -13.015 6.108 5.809 1.00 0.48 C ATOM 616 C ALA A 42 -13.716 4.925 5.131 1.00 0.46 C ATOM 617 O ALA A 42 -14.928 4.770 5.253 1.00 0.54 O ATOM 618 CB ALA A 42 -13.295 7.397 5.037 1.00 0.53 C ATOM 0 H ALA A 42 -11.012 6.624 5.480 1.00 0.43 H new ATOM 0 HA ALA A 42 -13.409 6.202 6.821 1.00 0.48 H new ATOM 0 HB1 ALA A 42 -14.371 7.558 4.976 1.00 0.53 H new ATOM 0 HB2 ALA A 42 -12.831 8.238 5.552 1.00 0.53 H new ATOM 0 HB3 ALA A 42 -12.883 7.316 4.031 1.00 0.53 H new ATOM 624 N THR A 43 -12.954 4.117 4.388 1.00 0.39 N ATOM 625 CA THR A 43 -13.427 2.937 3.697 1.00 0.39 C ATOM 626 C THR A 43 -12.517 1.735 4.005 1.00 0.33 C ATOM 627 O THR A 43 -12.579 0.740 3.291 1.00 0.35 O ATOM 628 CB THR A 43 -13.465 3.318 2.205 1.00 0.41 C ATOM 629 OG1 THR A 43 -14.157 4.546 2.064 1.00 0.49 O ATOM 630 CG2 THR A 43 -14.161 2.298 1.309 1.00 0.44 C ATOM 0 H THR A 43 -11.956 4.282 4.253 1.00 0.39 H new ATOM 0 HA THR A 43 -14.420 2.624 4.020 1.00 0.39 H new ATOM 0 HB THR A 43 -12.424 3.373 1.886 1.00 0.41 H new ATOM 0 HG1 THR A 43 -14.186 4.799 1.118 1.00 0.49 H new ATOM 0 HG21 THR A 43 -14.141 2.647 0.277 1.00 0.44 H new ATOM 0 HG22 THR A 43 -13.645 1.341 1.378 1.00 0.44 H new ATOM 0 HG23 THR A 43 -15.195 2.176 1.631 1.00 0.44 H new ATOM 638 N GLU A 44 -11.658 1.814 5.037 1.00 0.30 N ATOM 639 CA GLU A 44 -10.715 0.756 5.388 1.00 0.29 C ATOM 640 C GLU A 44 -9.878 0.304 4.179 1.00 0.27 C ATOM 641 O GLU A 44 -9.511 -0.867 4.069 1.00 0.32 O ATOM 642 CB GLU A 44 -11.481 -0.394 6.060 1.00 0.37 C ATOM 643 CG GLU A 44 -12.133 0.060 7.378 1.00 0.40 C ATOM 644 CD GLU A 44 -13.605 -0.323 7.428 1.00 1.29 C ATOM 645 OE1 GLU A 44 -14.393 0.392 6.773 1.00 2.75 O ATOM 646 OE2 GLU A 44 -13.908 -1.322 8.113 1.00 1.89 O ATOM 0 H GLU A 44 -11.605 2.626 5.652 1.00 0.30 H new ATOM 0 HA GLU A 44 -9.987 1.141 6.102 1.00 0.29 H new ATOM 0 HB2 GLU A 44 -12.249 -0.767 5.382 1.00 0.37 H new ATOM 0 HB3 GLU A 44 -10.799 -1.222 6.256 1.00 0.37 H new ATOM 0 HG2 GLU A 44 -11.609 -0.392 8.220 1.00 0.40 H new ATOM 0 HG3 GLU A 44 -12.032 1.140 7.483 1.00 0.40 H new ATOM 653 N THR A 45 -9.542 1.253 3.299 1.00 0.25 N ATOM 654 CA THR A 45 -8.934 0.993 2.004 1.00 0.26 C ATOM 655 C THR A 45 -7.778 1.959 1.830 1.00 0.23 C ATOM 656 O THR A 45 -7.761 3.038 2.423 1.00 0.22 O ATOM 657 CB THR A 45 -10.010 1.133 0.909 1.00 0.30 C ATOM 658 OG1 THR A 45 -10.909 0.058 1.050 1.00 0.48 O ATOM 659 CG2 THR A 45 -9.507 1.103 -0.540 1.00 0.30 C ATOM 0 H THR A 45 -9.692 2.246 3.479 1.00 0.25 H new ATOM 0 HA THR A 45 -8.539 -0.020 1.931 1.00 0.26 H new ATOM 0 HB THR A 45 -10.448 2.120 1.060 1.00 0.30 H new ATOM 0 HG1 THR A 45 -11.510 0.231 1.805 1.00 0.48 H new ATOM 0 HG21 THR A 45 -10.352 1.210 -1.221 1.00 0.30 H new ATOM 0 HG22 THR A 45 -8.807 1.923 -0.699 1.00 0.30 H new ATOM 0 HG23 THR A 45 -9.005 0.155 -0.731 1.00 0.30 H new ATOM 667 N VAL A 46 -6.795 1.566 1.029 1.00 0.24 N ATOM 668 CA VAL A 46 -5.681 2.418 0.670 1.00 0.21 C ATOM 669 C VAL A 46 -5.425 2.269 -0.819 1.00 0.19 C ATOM 670 O VAL A 46 -5.733 1.217 -1.385 1.00 0.24 O ATOM 671 CB VAL A 46 -4.479 2.036 1.535 1.00 0.30 C ATOM 672 CG1 VAL A 46 -4.079 0.564 1.362 1.00 0.43 C ATOM 673 CG2 VAL A 46 -3.253 2.887 1.219 1.00 0.27 C ATOM 0 H VAL A 46 -6.754 0.637 0.609 1.00 0.24 H new ATOM 0 HA VAL A 46 -5.889 3.471 0.858 1.00 0.21 H new ATOM 0 HB VAL A 46 -4.802 2.211 2.561 1.00 0.30 H new ATOM 0 HG11 VAL A 46 -3.221 0.343 1.997 1.00 0.43 H new ATOM 0 HG12 VAL A 46 -4.915 -0.076 1.645 1.00 0.43 H new ATOM 0 HG13 VAL A 46 -3.817 0.378 0.320 1.00 0.43 H new ATOM 0 HG21 VAL A 46 -2.424 2.581 1.857 1.00 0.27 H new ATOM 0 HG22 VAL A 46 -2.976 2.752 0.174 1.00 0.27 H new ATOM 0 HG23 VAL A 46 -3.482 3.937 1.401 1.00 0.27 H new ATOM 683 N ASN A 47 -4.895 3.328 -1.439 1.00 0.18 N ATOM 684 CA ASN A 47 -4.448 3.304 -2.817 1.00 0.28 C ATOM 685 C ASN A 47 -2.978 3.687 -2.891 1.00 0.27 C ATOM 686 O ASN A 47 -2.488 4.457 -2.064 1.00 0.33 O ATOM 687 CB ASN A 47 -5.336 4.184 -3.713 1.00 0.45 C ATOM 688 CG ASN A 47 -4.962 5.665 -3.679 1.00 1.22 C ATOM 689 OD1 ASN A 47 -5.572 6.450 -2.963 1.00 2.75 O ATOM 690 ND2 ASN A 47 -3.982 6.070 -4.485 1.00 0.94 N ATOM 0 H ASN A 47 -4.767 4.232 -0.984 1.00 0.18 H new ATOM 0 HA ASN A 47 -4.545 2.289 -3.203 1.00 0.28 H new ATOM 0 HB2 ASN A 47 -5.271 3.825 -4.740 1.00 0.45 H new ATOM 0 HB3 ASN A 47 -6.375 4.073 -3.402 1.00 0.45 H new ATOM 0 HD21 ASN A 47 -3.722 7.056 -4.517 1.00 0.94 H new ATOM 0 HD22 ASN A 47 -3.491 5.394 -5.070 1.00 0.94 H new ATOM 697 N VAL A 48 -2.285 3.150 -3.894 1.00 0.26 N ATOM 698 CA VAL A 48 -0.887 3.445 -4.147 1.00 0.27 C ATOM 699 C VAL A 48 -0.647 3.378 -5.651 1.00 0.27 C ATOM 700 O VAL A 48 -1.157 2.483 -6.324 1.00 0.31 O ATOM 701 CB VAL A 48 0.036 2.563 -3.275 1.00 0.29 C ATOM 702 CG1 VAL A 48 -0.165 1.061 -3.493 1.00 0.31 C ATOM 703 CG2 VAL A 48 1.517 2.877 -3.505 1.00 0.32 C ATOM 0 H VAL A 48 -2.689 2.490 -4.559 1.00 0.26 H new ATOM 0 HA VAL A 48 -0.628 4.458 -3.840 1.00 0.27 H new ATOM 0 HB VAL A 48 -0.249 2.808 -2.252 1.00 0.29 H new ATOM 0 HG11 VAL A 48 0.516 0.505 -2.848 1.00 0.31 H new ATOM 0 HG12 VAL A 48 -1.193 0.793 -3.252 1.00 0.31 H new ATOM 0 HG13 VAL A 48 0.039 0.814 -4.535 1.00 0.31 H new ATOM 0 HG21 VAL A 48 2.128 2.234 -2.872 1.00 0.32 H new ATOM 0 HG22 VAL A 48 1.768 2.701 -4.551 1.00 0.32 H new ATOM 0 HG23 VAL A 48 1.711 3.920 -3.256 1.00 0.32 H new ATOM 713 N ILE A 49 0.057 4.380 -6.177 1.00 0.24 N ATOM 714 CA ILE A 49 0.383 4.522 -7.582 1.00 0.23 C ATOM 715 C ILE A 49 1.828 4.074 -7.749 1.00 0.22 C ATOM 716 O ILE A 49 2.701 4.537 -7.011 1.00 0.31 O ATOM 717 CB ILE A 49 0.156 5.972 -8.045 1.00 0.26 C ATOM 718 CG1 ILE A 49 -1.304 6.413 -7.812 1.00 0.35 C ATOM 719 CG2 ILE A 49 0.483 6.133 -9.537 1.00 0.33 C ATOM 720 CD1 ILE A 49 -1.365 7.700 -6.992 1.00 0.85 C ATOM 0 H ILE A 49 0.427 5.141 -5.607 1.00 0.24 H new ATOM 0 HA ILE A 49 -0.263 3.906 -8.208 1.00 0.23 H new ATOM 0 HB ILE A 49 0.823 6.600 -7.454 1.00 0.26 H new ATOM 0 HG12 ILE A 49 -1.799 6.565 -8.771 1.00 0.35 H new ATOM 0 HG13 ILE A 49 -1.848 5.622 -7.295 1.00 0.35 H new ATOM 0 HG21 ILE A 49 0.314 7.167 -9.837 1.00 0.33 H new ATOM 0 HG22 ILE A 49 1.527 5.871 -9.711 1.00 0.33 H new ATOM 0 HG23 ILE A 49 -0.159 5.475 -10.123 1.00 0.33 H new ATOM 0 HD11 ILE A 49 -2.406 7.988 -6.843 1.00 0.85 H new ATOM 0 HD12 ILE A 49 -0.891 7.537 -6.024 1.00 0.85 H new ATOM 0 HD13 ILE A 49 -0.841 8.495 -7.523 1.00 0.85 H new ATOM 732 N TYR A 50 2.069 3.157 -8.687 1.00 0.19 N ATOM 733 CA TYR A 50 3.389 2.606 -8.934 1.00 0.18 C ATOM 734 C TYR A 50 3.531 2.209 -10.393 1.00 0.19 C ATOM 735 O TYR A 50 2.541 2.155 -11.128 1.00 0.20 O ATOM 736 CB TYR A 50 3.647 1.385 -8.038 1.00 0.21 C ATOM 737 CG TYR A 50 2.548 0.332 -8.073 1.00 0.27 C ATOM 738 CD1 TYR A 50 2.276 -0.391 -9.253 1.00 1.98 C ATOM 739 CD2 TYR A 50 1.811 0.047 -6.911 1.00 1.67 C ATOM 740 CE1 TYR A 50 1.265 -1.365 -9.277 1.00 2.04 C ATOM 741 CE2 TYR A 50 0.894 -1.019 -6.905 1.00 1.62 C ATOM 742 CZ TYR A 50 0.612 -1.718 -8.088 1.00 0.42 C ATOM 743 OH TYR A 50 -0.174 -2.832 -8.053 1.00 0.53 O ATOM 0 H TYR A 50 1.345 2.778 -9.297 1.00 0.19 H new ATOM 0 HA TYR A 50 4.125 3.375 -8.698 1.00 0.18 H new ATOM 0 HB2 TYR A 50 4.586 0.921 -8.339 1.00 0.21 H new ATOM 0 HB3 TYR A 50 3.774 1.725 -7.010 1.00 0.21 H new ATOM 0 HD1 TYR A 50 2.850 -0.194 -10.146 1.00 1.98 H new ATOM 0 HD2 TYR A 50 1.949 0.646 -6.023 1.00 1.67 H new ATOM 0 HE1 TYR A 50 0.992 -1.840 -10.208 1.00 2.04 H new ATOM 0 HE2 TYR A 50 0.404 -1.301 -5.985 1.00 1.62 H new ATOM 0 HH TYR A 50 -0.553 -2.937 -7.155 1.00 0.53 H new ATOM 753 N ASP A 51 4.769 1.885 -10.772 1.00 0.19 N ATOM 754 CA ASP A 51 5.133 1.488 -12.114 1.00 0.22 C ATOM 755 C ASP A 51 5.445 -0.014 -12.178 1.00 0.29 C ATOM 756 O ASP A 51 6.390 -0.451 -11.519 1.00 0.28 O ATOM 757 CB ASP A 51 6.343 2.318 -12.522 1.00 0.26 C ATOM 758 CG ASP A 51 6.612 2.110 -14.002 1.00 0.34 C ATOM 759 OD1 ASP A 51 6.865 0.938 -14.353 1.00 1.21 O ATOM 760 OD2 ASP A 51 6.506 3.098 -14.757 1.00 1.39 O ATOM 0 H ASP A 51 5.560 1.895 -10.129 1.00 0.19 H new ATOM 0 HA ASP A 51 4.305 1.664 -12.801 1.00 0.22 H new ATOM 0 HB2 ASP A 51 6.161 3.373 -12.317 1.00 0.26 H new ATOM 0 HB3 ASP A 51 7.215 2.025 -11.937 1.00 0.26 H new ATOM 765 N PRO A 52 4.721 -0.805 -12.995 1.00 0.42 N ATOM 766 CA PRO A 52 4.892 -2.251 -13.111 1.00 0.51 C ATOM 767 C PRO A 52 6.199 -2.669 -13.791 1.00 0.56 C ATOM 768 O PRO A 52 6.379 -3.856 -14.060 1.00 0.70 O ATOM 769 CB PRO A 52 3.663 -2.733 -13.886 1.00 0.68 C ATOM 770 CG PRO A 52 3.369 -1.556 -14.810 1.00 0.71 C ATOM 771 CD PRO A 52 3.719 -0.347 -13.944 1.00 0.53 C ATOM 0 HA PRO A 52 4.967 -2.707 -12.124 1.00 0.51 H new ATOM 0 HB2 PRO A 52 3.869 -3.646 -14.445 1.00 0.68 H new ATOM 0 HB3 PRO A 52 2.824 -2.947 -13.223 1.00 0.68 H new ATOM 0 HG2 PRO A 52 3.974 -1.593 -15.716 1.00 0.71 H new ATOM 0 HG3 PRO A 52 2.325 -1.540 -15.124 1.00 0.71 H new ATOM 0 HD2 PRO A 52 4.105 0.470 -14.554 1.00 0.53 H new ATOM 0 HD3 PRO A 52 2.837 0.030 -13.427 1.00 0.53 H new ATOM 779 N ALA A 53 7.120 -1.741 -14.055 1.00 0.52 N ATOM 780 CA ALA A 53 8.425 -2.086 -14.608 1.00 0.60 C ATOM 781 C ALA A 53 9.290 -2.636 -13.478 1.00 0.53 C ATOM 782 O ALA A 53 9.966 -3.650 -13.629 1.00 0.70 O ATOM 783 CB ALA A 53 9.073 -0.854 -15.249 1.00 0.67 C ATOM 0 H ALA A 53 6.983 -0.743 -13.893 1.00 0.52 H new ATOM 0 HA ALA A 53 8.319 -2.841 -15.387 1.00 0.60 H new ATOM 0 HB1 ALA A 53 10.046 -1.126 -15.658 1.00 0.67 H new ATOM 0 HB2 ALA A 53 8.434 -0.482 -16.050 1.00 0.67 H new ATOM 0 HB3 ALA A 53 9.200 -0.076 -14.496 1.00 0.67 H new ATOM 789 N GLU A 54 9.232 -1.938 -12.346 1.00 0.34 N ATOM 790 CA GLU A 54 9.934 -2.242 -11.112 1.00 0.31 C ATOM 791 C GLU A 54 8.976 -2.879 -10.100 1.00 0.28 C ATOM 792 O GLU A 54 9.326 -3.798 -9.363 1.00 0.38 O ATOM 793 CB GLU A 54 10.429 -0.908 -10.549 1.00 0.32 C ATOM 794 CG GLU A 54 11.587 -0.285 -11.342 1.00 0.47 C ATOM 795 CD GLU A 54 12.937 -0.570 -10.689 1.00 1.69 C ATOM 796 OE1 GLU A 54 13.246 -1.769 -10.523 1.00 3.03 O ATOM 797 OE2 GLU A 54 13.632 0.419 -10.367 1.00 2.42 O ATOM 0 H GLU A 54 8.659 -1.098 -12.266 1.00 0.34 H new ATOM 0 HA GLU A 54 10.753 -2.936 -11.298 1.00 0.31 H new ATOM 0 HB2 GLU A 54 9.597 -0.204 -10.527 1.00 0.32 H new ATOM 0 HB3 GLU A 54 10.748 -1.057 -9.517 1.00 0.32 H new ATOM 0 HG2 GLU A 54 11.585 -0.678 -12.359 1.00 0.47 H new ATOM 0 HG3 GLU A 54 11.439 0.792 -11.416 1.00 0.47 H new ATOM 804 N THR A 55 7.772 -2.313 -10.022 1.00 0.28 N ATOM 805 CA THR A 55 6.845 -2.390 -8.910 1.00 0.21 C ATOM 806 C THR A 55 5.416 -2.788 -9.215 1.00 0.33 C ATOM 807 O THR A 55 4.697 -2.108 -9.938 1.00 0.52 O ATOM 808 CB THR A 55 6.870 -1.067 -8.174 1.00 0.30 C ATOM 809 OG1 THR A 55 8.180 -0.840 -7.724 1.00 0.51 O ATOM 810 CG2 THR A 55 6.046 -1.093 -6.909 1.00 0.40 C ATOM 0 H THR A 55 7.400 -1.753 -10.789 1.00 0.28 H new ATOM 0 HA THR A 55 7.206 -3.222 -8.305 1.00 0.21 H new ATOM 0 HB THR A 55 6.488 -0.316 -8.866 1.00 0.30 H new ATOM 0 HG1 THR A 55 8.167 -0.183 -6.997 1.00 0.51 H new ATOM 0 HG21 THR A 55 6.098 -0.120 -6.421 1.00 0.40 H new ATOM 0 HG22 THR A 55 5.009 -1.320 -7.155 1.00 0.40 H new ATOM 0 HG23 THR A 55 6.435 -1.858 -6.237 1.00 0.40 H new ATOM 818 N GLY A 56 4.945 -3.800 -8.490 1.00 0.36 N ATOM 819 CA GLY A 56 3.533 -4.007 -8.310 1.00 0.56 C ATOM 820 C GLY A 56 3.288 -4.741 -7.003 1.00 0.36 C ATOM 821 O GLY A 56 4.206 -4.989 -6.215 1.00 0.29 O ATOM 0 H GLY A 56 5.535 -4.487 -8.020 1.00 0.36 H new ATOM 0 HA2 GLY A 56 3.013 -3.049 -8.304 1.00 0.56 H new ATOM 0 HA3 GLY A 56 3.131 -4.583 -9.143 1.00 0.56 H new ATOM 825 N THR A 57 2.022 -5.100 -6.824 1.00 0.34 N ATOM 826 CA THR A 57 1.443 -5.831 -5.711 1.00 0.28 C ATOM 827 C THR A 57 2.337 -6.996 -5.253 1.00 0.22 C ATOM 828 O THR A 57 2.439 -7.245 -4.057 1.00 0.25 O ATOM 829 CB THR A 57 -0.022 -6.169 -6.055 1.00 0.40 C ATOM 830 OG1 THR A 57 -0.657 -6.923 -5.049 1.00 0.85 O ATOM 831 CG2 THR A 57 -0.233 -6.809 -7.431 1.00 0.37 C ATOM 0 H THR A 57 1.314 -4.864 -7.519 1.00 0.34 H new ATOM 0 HA THR A 57 1.404 -5.216 -4.812 1.00 0.28 H new ATOM 0 HB THR A 57 -0.503 -5.192 -6.107 1.00 0.40 H new ATOM 0 HG1 THR A 57 -0.361 -6.609 -4.169 1.00 0.85 H new ATOM 0 HG21 THR A 57 -1.294 -7.009 -7.580 1.00 0.37 H new ATOM 0 HG22 THR A 57 0.121 -6.129 -8.206 1.00 0.37 H new ATOM 0 HG23 THR A 57 0.324 -7.744 -7.487 1.00 0.37 H new ATOM 839 N ALA A 58 3.054 -7.654 -6.171 1.00 0.23 N ATOM 840 CA ALA A 58 4.068 -8.649 -5.837 1.00 0.23 C ATOM 841 C ALA A 58 5.068 -8.153 -4.780 1.00 0.21 C ATOM 842 O ALA A 58 5.247 -8.788 -3.742 1.00 0.25 O ATOM 843 CB ALA A 58 4.818 -9.055 -7.112 1.00 0.26 C ATOM 0 H ALA A 58 2.942 -7.506 -7.174 1.00 0.23 H new ATOM 0 HA ALA A 58 3.552 -9.507 -5.405 1.00 0.23 H new ATOM 0 HB1 ALA A 58 5.577 -9.798 -6.867 1.00 0.26 H new ATOM 0 HB2 ALA A 58 4.114 -9.478 -7.829 1.00 0.26 H new ATOM 0 HB3 ALA A 58 5.297 -8.178 -7.547 1.00 0.26 H new ATOM 849 N ALA A 59 5.753 -7.038 -5.059 1.00 0.18 N ATOM 850 CA ALA A 59 6.781 -6.510 -4.165 1.00 0.19 C ATOM 851 C ALA A 59 6.105 -5.912 -2.942 1.00 0.20 C ATOM 852 O ALA A 59 6.611 -5.950 -1.819 1.00 0.22 O ATOM 853 CB ALA A 59 7.621 -5.458 -4.896 1.00 0.23 C ATOM 0 H ALA A 59 5.610 -6.484 -5.903 1.00 0.18 H new ATOM 0 HA ALA A 59 7.449 -7.311 -3.848 1.00 0.19 H new ATOM 0 HB1 ALA A 59 8.385 -5.070 -4.222 1.00 0.23 H new ATOM 0 HB2 ALA A 59 8.100 -5.913 -5.763 1.00 0.23 H new ATOM 0 HB3 ALA A 59 6.977 -4.642 -5.223 1.00 0.23 H new ATOM 859 N ILE A 60 4.948 -5.314 -3.205 1.00 0.20 N ATOM 860 CA ILE A 60 4.199 -4.575 -2.231 1.00 0.20 C ATOM 861 C ILE A 60 3.747 -5.513 -1.115 1.00 0.20 C ATOM 862 O ILE A 60 4.160 -5.287 0.013 1.00 0.25 O ATOM 863 CB ILE A 60 3.136 -3.752 -2.983 1.00 0.25 C ATOM 864 CG1 ILE A 60 3.696 -2.342 -3.189 1.00 0.30 C ATOM 865 CG2 ILE A 60 1.760 -3.714 -2.320 1.00 0.31 C ATOM 866 CD1 ILE A 60 3.117 -1.628 -4.408 1.00 0.53 C ATOM 0 H ILE A 60 4.507 -5.338 -4.125 1.00 0.20 H new ATOM 0 HA ILE A 60 4.779 -3.830 -1.686 1.00 0.20 H new ATOM 0 HB ILE A 60 2.948 -4.249 -3.935 1.00 0.25 H new ATOM 0 HG12 ILE A 60 3.494 -1.746 -2.299 1.00 0.30 H new ATOM 0 HG13 ILE A 60 4.779 -2.402 -3.294 1.00 0.30 H new ATOM 0 HG21 ILE A 60 1.082 -3.111 -2.924 1.00 0.31 H new ATOM 0 HG22 ILE A 60 1.368 -4.728 -2.237 1.00 0.31 H new ATOM 0 HG23 ILE A 60 1.847 -3.276 -1.326 1.00 0.31 H new ATOM 0 HD11 ILE A 60 3.559 -0.635 -4.492 1.00 0.53 H new ATOM 0 HD12 ILE A 60 3.342 -2.202 -5.307 1.00 0.53 H new ATOM 0 HD13 ILE A 60 2.037 -1.536 -4.297 1.00 0.53 H new ATOM 878 N GLN A 61 2.991 -6.582 -1.393 1.00 0.19 N ATOM 879 CA GLN A 61 2.579 -7.537 -0.359 1.00 0.20 C ATOM 880 C GLN A 61 3.767 -7.952 0.511 1.00 0.20 C ATOM 881 O GLN A 61 3.689 -7.886 1.735 1.00 0.20 O ATOM 882 CB GLN A 61 1.954 -8.803 -0.959 1.00 0.23 C ATOM 883 CG GLN A 61 0.422 -8.823 -0.976 1.00 0.28 C ATOM 884 CD GLN A 61 -0.151 -8.219 -2.243 1.00 0.37 C ATOM 885 OE1 GLN A 61 -0.072 -6.903 -2.371 1.00 0.78 O flip ATOM 886 NE2 GLN A 61 -0.651 -8.929 -3.111 1.00 0.31 N flip ATOM 0 H GLN A 61 2.652 -6.807 -2.328 1.00 0.19 H new ATOM 0 HA GLN A 61 1.832 -7.025 0.247 1.00 0.20 H new ATOM 0 HB2 GLN A 61 2.315 -8.919 -1.981 1.00 0.23 H new ATOM 0 HB3 GLN A 61 2.307 -9.667 -0.396 1.00 0.23 H new ATOM 0 HG2 GLN A 61 0.074 -9.851 -0.878 1.00 0.28 H new ATOM 0 HG3 GLN A 61 0.045 -8.275 -0.113 1.00 0.28 H new ATOM 0 HE21 GLN A 61 -0.696 -9.940 -2.980 1.00 0.31 H new ATOM 0 HE22 GLN A 61 -1.022 -8.508 -3.963 1.00 0.31 H new ATOM 895 N GLU A 62 4.859 -8.364 -0.137 1.00 0.20 N ATOM 896 CA GLU A 62 6.123 -8.661 0.520 1.00 0.22 C ATOM 897 C GLU A 62 6.474 -7.649 1.605 1.00 0.21 C ATOM 898 O GLU A 62 6.637 -8.001 2.774 1.00 0.26 O ATOM 899 CB GLU A 62 7.234 -8.769 -0.545 1.00 0.25 C ATOM 900 CG GLU A 62 8.185 -9.949 -0.341 1.00 0.37 C ATOM 901 CD GLU A 62 9.217 -9.631 0.735 1.00 1.21 C ATOM 902 OE1 GLU A 62 9.859 -8.564 0.600 1.00 2.46 O ATOM 903 OE2 GLU A 62 9.361 -10.433 1.679 1.00 2.15 O ATOM 0 H GLU A 62 4.885 -8.501 -1.147 1.00 0.20 H new ATOM 0 HA GLU A 62 6.025 -9.617 1.035 1.00 0.22 H new ATOM 0 HB2 GLU A 62 6.772 -8.855 -1.528 1.00 0.25 H new ATOM 0 HB3 GLU A 62 7.813 -7.846 -0.545 1.00 0.25 H new ATOM 0 HG2 GLU A 62 7.617 -10.835 -0.057 1.00 0.37 H new ATOM 0 HG3 GLU A 62 8.690 -10.182 -1.279 1.00 0.37 H new ATOM 910 N LYS A 63 6.576 -6.375 1.233 1.00 0.20 N ATOM 911 CA LYS A 63 6.906 -5.376 2.219 1.00 0.20 C ATOM 912 C LYS A 63 5.763 -5.172 3.210 1.00 0.20 C ATOM 913 O LYS A 63 6.031 -5.055 4.399 1.00 0.21 O ATOM 914 CB LYS A 63 7.382 -4.088 1.546 1.00 0.21 C ATOM 915 CG LYS A 63 8.845 -3.810 1.924 1.00 0.30 C ATOM 916 CD LYS A 63 9.812 -4.803 1.249 1.00 0.41 C ATOM 917 CE LYS A 63 10.543 -5.712 2.253 1.00 0.90 C ATOM 918 NZ LYS A 63 11.391 -6.708 1.572 1.00 1.84 N ATOM 0 H LYS A 63 6.438 -6.027 0.284 1.00 0.20 H new ATOM 0 HA LYS A 63 7.745 -5.732 2.817 1.00 0.20 H new ATOM 0 HB2 LYS A 63 7.288 -4.177 0.464 1.00 0.21 H new ATOM 0 HB3 LYS A 63 6.753 -3.253 1.854 1.00 0.21 H new ATOM 0 HG2 LYS A 63 9.108 -2.793 1.633 1.00 0.30 H new ATOM 0 HG3 LYS A 63 8.958 -3.872 3.006 1.00 0.30 H new ATOM 0 HD2 LYS A 63 9.255 -5.422 0.546 1.00 0.41 H new ATOM 0 HD3 LYS A 63 10.548 -4.246 0.669 1.00 0.41 H new ATOM 0 HE2 LYS A 63 11.158 -5.102 2.915 1.00 0.90 H new ATOM 0 HE3 LYS A 63 9.812 -6.224 2.879 1.00 0.90 H new ATOM 0 HZ1 LYS A 63 12.169 -6.990 2.202 1.00 1.84 H new ATOM 0 HZ2 LYS A 63 10.820 -7.543 1.331 1.00 1.84 H new ATOM 0 HZ3 LYS A 63 11.783 -6.294 0.702 1.00 1.84 H new ATOM 932 N ILE A 64 4.509 -5.145 2.756 1.00 0.20 N ATOM 933 CA ILE A 64 3.351 -4.946 3.609 1.00 0.21 C ATOM 934 C ILE A 64 3.370 -5.946 4.777 1.00 0.21 C ATOM 935 O ILE A 64 3.213 -5.551 5.935 1.00 0.22 O ATOM 936 CB ILE A 64 2.060 -5.067 2.785 1.00 0.24 C ATOM 937 CG1 ILE A 64 1.863 -3.931 1.769 1.00 0.27 C ATOM 938 CG2 ILE A 64 0.856 -5.117 3.725 1.00 0.30 C ATOM 939 CD1 ILE A 64 1.724 -2.576 2.440 1.00 0.40 C ATOM 0 H ILE A 64 4.273 -5.263 1.771 1.00 0.20 H new ATOM 0 HA ILE A 64 3.386 -3.942 4.031 1.00 0.21 H new ATOM 0 HB ILE A 64 2.149 -5.989 2.210 1.00 0.24 H new ATOM 0 HG12 ILE A 64 2.710 -3.909 1.083 1.00 0.27 H new ATOM 0 HG13 ILE A 64 0.974 -4.131 1.171 1.00 0.27 H new ATOM 0 HG21 ILE A 64 -0.059 -5.203 3.140 1.00 0.30 H new ATOM 0 HG22 ILE A 64 0.946 -5.979 4.386 1.00 0.30 H new ATOM 0 HG23 ILE A 64 0.821 -4.205 4.321 1.00 0.30 H new ATOM 0 HD11 ILE A 64 1.587 -1.806 1.681 1.00 0.40 H new ATOM 0 HD12 ILE A 64 0.861 -2.587 3.106 1.00 0.40 H new ATOM 0 HD13 ILE A 64 2.624 -2.361 3.016 1.00 0.40 H new ATOM 951 N GLU A 65 3.620 -7.228 4.485 1.00 0.20 N ATOM 952 CA GLU A 65 3.795 -8.233 5.523 1.00 0.20 C ATOM 953 C GLU A 65 4.831 -7.751 6.545 1.00 0.23 C ATOM 954 O GLU A 65 4.606 -7.802 7.754 1.00 0.26 O ATOM 955 CB GLU A 65 4.204 -9.556 4.863 1.00 0.20 C ATOM 956 CG GLU A 65 2.983 -10.335 4.349 1.00 0.22 C ATOM 957 CD GLU A 65 2.410 -11.256 5.422 1.00 0.29 C ATOM 958 OE1 GLU A 65 3.074 -12.282 5.691 1.00 1.65 O ATOM 959 OE2 GLU A 65 1.330 -10.924 5.955 1.00 1.82 O ATOM 0 H GLU A 65 3.705 -7.588 3.534 1.00 0.20 H new ATOM 0 HA GLU A 65 2.863 -8.395 6.064 1.00 0.20 H new ATOM 0 HB2 GLU A 65 4.883 -9.355 4.034 1.00 0.20 H new ATOM 0 HB3 GLU A 65 4.750 -10.168 5.581 1.00 0.20 H new ATOM 0 HG2 GLU A 65 2.215 -9.634 4.023 1.00 0.22 H new ATOM 0 HG3 GLU A 65 3.268 -10.924 3.477 1.00 0.22 H new ATOM 966 N LYS A 66 5.968 -7.235 6.071 1.00 0.23 N ATOM 967 CA LYS A 66 7.058 -6.812 6.920 1.00 0.27 C ATOM 968 C LYS A 66 6.739 -5.543 7.708 1.00 0.25 C ATOM 969 O LYS A 66 7.184 -5.416 8.848 1.00 0.30 O ATOM 970 CB LYS A 66 8.333 -6.649 6.095 1.00 0.32 C ATOM 971 CG LYS A 66 9.415 -7.653 6.512 1.00 0.95 C ATOM 972 CD LYS A 66 9.874 -7.480 7.973 1.00 1.79 C ATOM 973 CE LYS A 66 9.217 -8.454 8.974 1.00 3.41 C ATOM 974 NZ LYS A 66 10.054 -8.699 10.165 1.00 4.53 N ATOM 0 H LYS A 66 6.148 -7.103 5.076 1.00 0.23 H new ATOM 0 HA LYS A 66 7.214 -7.595 7.663 1.00 0.27 H new ATOM 0 HB2 LYS A 66 8.101 -6.783 5.038 1.00 0.32 H new ATOM 0 HB3 LYS A 66 8.714 -5.635 6.212 1.00 0.32 H new ATOM 0 HG2 LYS A 66 9.034 -8.665 6.375 1.00 0.95 H new ATOM 0 HG3 LYS A 66 10.276 -7.544 5.852 1.00 0.95 H new ATOM 0 HD2 LYS A 66 10.955 -7.609 8.018 1.00 1.79 H new ATOM 0 HD3 LYS A 66 9.662 -6.458 8.288 1.00 1.79 H new ATOM 0 HE2 LYS A 66 8.254 -8.051 9.288 1.00 3.41 H new ATOM 0 HE3 LYS A 66 9.017 -9.402 8.474 1.00 3.41 H new ATOM 0 HZ1 LYS A 66 9.565 -9.359 10.803 1.00 4.53 H new ATOM 0 HZ2 LYS A 66 10.963 -9.110 9.872 1.00 4.53 H new ATOM 0 HZ3 LYS A 66 10.224 -7.801 10.661 1.00 4.53 H new ATOM 988 N LEU A 67 5.971 -4.619 7.119 1.00 0.23 N ATOM 989 CA LEU A 67 5.381 -3.496 7.826 1.00 0.25 C ATOM 990 C LEU A 67 4.594 -3.985 9.049 1.00 0.24 C ATOM 991 O LEU A 67 4.393 -3.216 9.987 1.00 0.26 O ATOM 992 CB LEU A 67 4.488 -2.690 6.862 1.00 0.24 C ATOM 993 CG LEU A 67 5.181 -1.595 6.040 1.00 0.32 C ATOM 994 CD1 LEU A 67 5.785 -0.516 6.939 1.00 0.86 C ATOM 995 CD2 LEU A 67 6.223 -2.087 5.036 1.00 0.59 C ATOM 0 H LEU A 67 5.744 -4.638 6.125 1.00 0.23 H new ATOM 0 HA LEU A 67 6.172 -2.840 8.189 1.00 0.25 H new ATOM 0 HB2 LEU A 67 4.016 -3.388 6.171 1.00 0.24 H new ATOM 0 HB3 LEU A 67 3.690 -2.227 7.443 1.00 0.24 H new ATOM 0 HG LEU A 67 4.376 -1.171 5.439 1.00 0.32 H new ATOM 0 HD11 LEU A 67 6.267 0.243 6.323 1.00 0.86 H new ATOM 0 HD12 LEU A 67 4.996 -0.054 7.533 1.00 0.86 H new ATOM 0 HD13 LEU A 67 6.522 -0.967 7.603 1.00 0.86 H new ATOM 0 HD21 LEU A 67 6.651 -1.234 4.509 1.00 0.59 H new ATOM 0 HD22 LEU A 67 7.013 -2.621 5.564 1.00 0.59 H new ATOM 0 HD23 LEU A 67 5.749 -2.757 4.318 1.00 0.59 H new ATOM 1007 N GLY A 68 4.164 -5.252 9.053 1.00 0.23 N ATOM 1008 CA GLY A 68 3.502 -5.890 10.176 1.00 0.24 C ATOM 1009 C GLY A 68 1.995 -5.879 9.976 1.00 0.25 C ATOM 1010 O GLY A 68 1.250 -5.877 10.953 1.00 0.29 O ATOM 0 H GLY A 68 4.274 -5.871 8.250 1.00 0.23 H new ATOM 0 HA2 GLY A 68 3.854 -6.916 10.279 1.00 0.24 H new ATOM 0 HA3 GLY A 68 3.757 -5.371 11.100 1.00 0.24 H new ATOM 1014 N TYR A 69 1.544 -5.851 8.717 1.00 0.24 N ATOM 1015 CA TYR A 69 0.127 -5.833 8.387 1.00 0.28 C ATOM 1016 C TYR A 69 -0.096 -6.747 7.197 1.00 0.25 C ATOM 1017 O TYR A 69 0.841 -7.048 6.466 1.00 0.29 O ATOM 1018 CB TYR A 69 -0.327 -4.408 8.061 1.00 0.32 C ATOM 1019 CG TYR A 69 -0.123 -3.424 9.195 1.00 0.32 C ATOM 1020 CD1 TYR A 69 1.155 -2.887 9.416 1.00 2.00 C ATOM 1021 CD2 TYR A 69 -1.203 -3.008 9.991 1.00 1.89 C ATOM 1022 CE1 TYR A 69 1.351 -1.903 10.393 1.00 2.00 C ATOM 1023 CE2 TYR A 69 -1.014 -1.998 10.952 1.00 1.92 C ATOM 1024 CZ TYR A 69 0.259 -1.435 11.143 1.00 0.45 C ATOM 1025 OH TYR A 69 0.416 -0.390 12.004 1.00 0.57 O ATOM 0 H TYR A 69 2.157 -5.840 7.902 1.00 0.24 H new ATOM 0 HA TYR A 69 -0.458 -6.182 9.238 1.00 0.28 H new ATOM 0 HB2 TYR A 69 0.217 -4.055 7.185 1.00 0.32 H new ATOM 0 HB3 TYR A 69 -1.384 -4.426 7.794 1.00 0.32 H new ATOM 0 HD1 TYR A 69 1.992 -3.235 8.829 1.00 2.00 H new ATOM 0 HD2 TYR A 69 -2.175 -3.462 9.866 1.00 1.89 H new ATOM 0 HE1 TYR A 69 2.339 -1.505 10.570 1.00 2.00 H new ATOM 0 HE2 TYR A 69 -1.849 -1.655 11.544 1.00 1.92 H new ATOM 0 HH TYR A 69 -0.439 -0.195 12.441 1.00 0.57 H new ATOM 1035 N HIS A 70 -1.339 -7.168 6.994 1.00 0.29 N ATOM 1036 CA HIS A 70 -1.737 -8.010 5.889 1.00 0.31 C ATOM 1037 C HIS A 70 -2.766 -7.230 5.083 1.00 0.32 C ATOM 1038 O HIS A 70 -3.780 -6.781 5.619 1.00 0.38 O ATOM 1039 CB HIS A 70 -2.254 -9.381 6.353 1.00 0.47 C ATOM 1040 CG HIS A 70 -2.637 -9.559 7.802 1.00 1.90 C ATOM 1041 ND1 HIS A 70 -3.359 -8.689 8.566 1.00 3.50 N flip ATOM 1042 CD2 HIS A 70 -2.452 -10.701 8.547 1.00 2.56 C flip ATOM 1043 CE1 HIS A 70 -3.622 -9.297 9.795 1.00 4.49 C flip ATOM 1044 NE2 HIS A 70 -3.050 -10.511 9.735 1.00 3.92 N flip ATOM 0 H HIS A 70 -2.112 -6.923 7.613 1.00 0.29 H new ATOM 0 HA HIS A 70 -0.877 -8.247 5.262 1.00 0.31 H new ATOM 0 HB2 HIS A 70 -3.127 -9.627 5.748 1.00 0.47 H new ATOM 0 HB3 HIS A 70 -1.487 -10.119 6.121 1.00 0.47 H new ATOM 0 HD2 HIS A 70 -1.922 -11.589 8.234 1.00 2.56 H new ATOM 0 HE1 HIS A 70 -4.172 -8.877 10.624 1.00 4.49 H new ATOM 0 HE2 HIS A 70 -3.067 -11.197 10.490 1.00 3.92 H new ATOM 1052 N VAL A 71 -2.461 -7.050 3.801 1.00 0.33 N ATOM 1053 CA VAL A 71 -3.351 -6.449 2.817 1.00 0.33 C ATOM 1054 C VAL A 71 -4.064 -7.544 2.028 1.00 0.31 C ATOM 1055 O VAL A 71 -3.526 -8.640 1.879 1.00 0.42 O ATOM 1056 CB VAL A 71 -2.577 -5.454 1.934 1.00 0.38 C ATOM 1057 CG1 VAL A 71 -1.665 -6.143 0.916 1.00 0.44 C ATOM 1058 CG2 VAL A 71 -3.503 -4.491 1.198 1.00 0.48 C ATOM 0 H VAL A 71 -1.561 -7.327 3.408 1.00 0.33 H new ATOM 0 HA VAL A 71 -4.127 -5.869 3.315 1.00 0.33 H new ATOM 0 HB VAL A 71 -1.954 -4.891 2.629 1.00 0.38 H new ATOM 0 HG11 VAL A 71 -1.146 -5.389 0.323 1.00 0.44 H new ATOM 0 HG12 VAL A 71 -0.934 -6.758 1.440 1.00 0.44 H new ATOM 0 HG13 VAL A 71 -2.264 -6.773 0.258 1.00 0.44 H new ATOM 0 HG21 VAL A 71 -2.909 -3.809 0.589 1.00 0.48 H new ATOM 0 HG22 VAL A 71 -4.180 -5.056 0.556 1.00 0.48 H new ATOM 0 HG23 VAL A 71 -4.083 -3.919 1.922 1.00 0.48 H new ATOM 1068 N VAL A 72 -5.269 -7.251 1.536 1.00 0.25 N ATOM 1069 CA VAL A 72 -6.068 -8.187 0.744 1.00 0.34 C ATOM 1070 C VAL A 72 -6.352 -7.562 -0.616 1.00 0.49 C ATOM 1071 O VAL A 72 -6.608 -6.367 -0.684 1.00 0.92 O ATOM 1072 CB VAL A 72 -7.380 -8.543 1.467 1.00 0.53 C ATOM 1073 CG1 VAL A 72 -7.182 -9.705 2.433 1.00 0.75 C ATOM 1074 CG2 VAL A 72 -7.963 -7.363 2.250 1.00 0.85 C ATOM 0 H VAL A 72 -5.722 -6.348 1.678 1.00 0.25 H new ATOM 0 HA VAL A 72 -5.510 -9.114 0.610 1.00 0.34 H new ATOM 0 HB VAL A 72 -8.081 -8.822 0.680 1.00 0.53 H new ATOM 0 HG11 VAL A 72 -8.126 -9.932 2.928 1.00 0.75 H new ATOM 0 HG12 VAL A 72 -6.841 -10.582 1.882 1.00 0.75 H new ATOM 0 HG13 VAL A 72 -6.437 -9.434 3.181 1.00 0.75 H new ATOM 0 HG21 VAL A 72 -8.887 -7.672 2.739 1.00 0.85 H new ATOM 0 HG22 VAL A 72 -7.246 -7.036 3.003 1.00 0.85 H new ATOM 0 HG23 VAL A 72 -8.172 -6.540 1.566 1.00 0.85 H new