USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=17 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 180:sc= 0.276 USER MOD Set 1.2: A 61 GLN :FLIP amide:sc= 0.281 F(o=-0.29,f=0.56) USER MOD Set 2.1: A 40 ASN : amide:sc= -0.122 K(o=-0.12,f=-2.6!) USER MOD Set 2.2: A 43 THR OG1 : rot 180:sc= 0 USER MOD Set 3.1: A 5 GLN :FLIP amide:sc= 1.01 F(o=-1.4!,f=2.3) USER MOD Set 3.2: A 35 THR OG1 : rot -143:sc= 1.26 USER MOD Single : A 6 LYS NZ :NH3+ -132:sc= 1.11 (180deg=0.0809) USER MOD Single : A 10 MET CE :methyl -136:sc= 0 (180deg=-0.653) USER MOD Single : A 11 GLN :FLIP amide:sc= 0.0289 F(o=-2.7!,f=0.029) 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+ -166:sc= 1.57 (180deg=0.92!) USER MOD Single : A 31 MET CE :methyl -171:sc= -0.286 (180deg=-0.371) USER MOD Single : A 38 ASN : amide:sc= 1.11 K(o=1.1,f=-0.16) USER MOD Single : A 45 THR OG1 : rot 71:sc= 1.25 USER MOD Single : A 47 ASN : amide:sc= -0.439 X(o=-0.44,f=-0.53) USER MOD Single : A 50 TYR OH : rot 180:sc= 0.182 USER MOD Single : A 55 THR OG1 : rot -150:sc= -0.834 USER MOD Single : A 63 LYS NZ :NH3+ 168:sc= 1.09 (180deg=0.867) 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 : no HE2:sc= -1.65 K(o=-1.6,f=-3.1!) USER MOD ----------------------------------------------------------------- ATOM 65 N GLN A 5 2.389 3.711 -15.341 1.00 0.44 N ATOM 66 CA GLN A 5 2.061 3.572 -13.937 1.00 0.45 C ATOM 67 C GLN A 5 0.558 3.643 -13.720 1.00 0.50 C ATOM 68 O GLN A 5 -0.166 4.231 -14.525 1.00 0.68 O ATOM 69 CB GLN A 5 2.793 4.624 -13.106 1.00 0.42 C ATOM 70 CG GLN A 5 2.474 6.080 -13.489 1.00 0.40 C ATOM 71 CD GLN A 5 3.108 7.082 -12.527 1.00 0.46 C ATOM 72 OE1 GLN A 5 3.881 6.592 -11.563 1.00 0.83 O flip ATOM 73 NE2 GLN A 5 2.881 8.283 -12.630 1.00 0.48 N flip ATOM 0 HA GLN A 5 2.395 2.590 -13.603 1.00 0.45 H new ATOM 0 HB2 GLN A 5 2.544 4.476 -12.055 1.00 0.42 H new ATOM 0 HB3 GLN A 5 3.867 4.463 -13.205 1.00 0.42 H new ATOM 0 HG2 GLN A 5 2.831 6.274 -14.500 1.00 0.40 H new ATOM 0 HG3 GLN A 5 1.393 6.223 -13.499 1.00 0.40 H new ATOM 0 HE21 GLN A 5 2.283 8.626 -13.382 1.00 0.48 H new ATOM 0 HE22 GLN A 5 3.290 8.938 -11.964 1.00 0.48 H new ATOM 82 N LYS A 6 0.088 3.051 -12.620 1.00 0.39 N ATOM 83 CA LYS A 6 -1.320 3.035 -12.297 1.00 0.40 C ATOM 84 C LYS A 6 -1.528 3.053 -10.789 1.00 0.33 C ATOM 85 O LYS A 6 -0.671 2.638 -10.007 1.00 0.35 O ATOM 86 CB LYS A 6 -1.977 1.814 -12.965 1.00 0.46 C ATOM 87 CG LYS A 6 -3.316 2.127 -13.642 1.00 0.97 C ATOM 88 CD LYS A 6 -4.527 1.739 -12.778 1.00 1.78 C ATOM 89 CE LYS A 6 -5.827 2.399 -13.274 1.00 2.52 C ATOM 90 NZ LYS A 6 -6.927 2.313 -12.283 1.00 3.66 N ATOM 0 H LYS A 6 0.678 2.574 -11.938 1.00 0.39 H new ATOM 0 HA LYS A 6 -1.799 3.934 -12.685 1.00 0.40 H new ATOM 0 HB2 LYS A 6 -1.292 1.405 -13.707 1.00 0.46 H new ATOM 0 HB3 LYS A 6 -2.132 1.040 -12.214 1.00 0.46 H new ATOM 0 HG2 LYS A 6 -3.363 3.192 -13.868 1.00 0.97 H new ATOM 0 HG3 LYS A 6 -3.369 1.597 -14.593 1.00 0.97 H new ATOM 0 HD2 LYS A 6 -4.645 0.655 -12.786 1.00 1.78 H new ATOM 0 HD3 LYS A 6 -4.343 2.032 -11.744 1.00 1.78 H new ATOM 0 HE2 LYS A 6 -5.633 3.446 -13.505 1.00 2.52 H new ATOM 0 HE3 LYS A 6 -6.141 1.921 -14.202 1.00 2.52 H new ATOM 0 HZ1 LYS A 6 -7.793 1.979 -12.753 1.00 3.66 H new ATOM 0 HZ2 LYS A 6 -6.664 1.647 -11.529 1.00 3.66 H new ATOM 0 HZ3 LYS A 6 -7.097 3.253 -11.871 1.00 3.66 H new ATOM 104 N GLU A 7 -2.717 3.527 -10.436 1.00 0.37 N ATOM 105 CA GLU A 7 -3.302 3.563 -9.111 1.00 0.41 C ATOM 106 C GLU A 7 -3.925 2.198 -8.804 1.00 0.49 C ATOM 107 O GLU A 7 -4.937 1.828 -9.401 1.00 0.99 O ATOM 108 CB GLU A 7 -4.394 4.657 -9.065 1.00 0.46 C ATOM 109 CG GLU A 7 -5.148 4.840 -10.399 1.00 0.63 C ATOM 110 CD GLU A 7 -6.623 5.143 -10.208 1.00 1.09 C ATOM 111 OE1 GLU A 7 -6.933 6.119 -9.502 1.00 1.83 O ATOM 112 OE2 GLU A 7 -7.407 4.360 -10.795 1.00 2.19 O ATOM 0 H GLU A 7 -3.345 3.929 -11.132 1.00 0.37 H new ATOM 0 HA GLU A 7 -2.535 3.789 -8.371 1.00 0.41 H new ATOM 0 HB2 GLU A 7 -5.112 4.408 -8.284 1.00 0.46 H new ATOM 0 HB3 GLU A 7 -3.934 5.605 -8.785 1.00 0.46 H new ATOM 0 HG2 GLU A 7 -4.686 5.650 -10.963 1.00 0.63 H new ATOM 0 HG3 GLU A 7 -5.043 3.935 -10.997 1.00 0.63 H new ATOM 119 N ILE A 8 -3.336 1.456 -7.864 1.00 0.22 N ATOM 120 CA ILE A 8 -4.006 0.333 -7.220 1.00 0.25 C ATOM 121 C ILE A 8 -4.727 0.882 -5.990 1.00 0.26 C ATOM 122 O ILE A 8 -4.287 1.881 -5.422 1.00 0.30 O ATOM 123 CB ILE A 8 -2.993 -0.792 -6.901 1.00 0.28 C ATOM 124 CG1 ILE A 8 -3.297 -2.051 -7.732 1.00 0.73 C ATOM 125 CG2 ILE A 8 -2.924 -1.191 -5.418 1.00 0.62 C ATOM 126 CD1 ILE A 8 -3.031 -1.835 -9.225 1.00 1.62 C ATOM 0 H ILE A 8 -2.385 1.618 -7.532 1.00 0.22 H new ATOM 0 HA ILE A 8 -4.745 -0.130 -7.875 1.00 0.25 H new ATOM 0 HB ILE A 8 -2.023 -0.371 -7.164 1.00 0.28 H new ATOM 0 HG12 ILE A 8 -2.686 -2.879 -7.372 1.00 0.73 H new ATOM 0 HG13 ILE A 8 -4.339 -2.337 -7.588 1.00 0.73 H new ATOM 0 HG21 ILE A 8 -2.189 -1.985 -5.289 1.00 0.62 H new ATOM 0 HG22 ILE A 8 -2.633 -0.326 -4.822 1.00 0.62 H new ATOM 0 HG23 ILE A 8 -3.902 -1.545 -5.091 1.00 0.62 H new ATOM 0 HD11 ILE A 8 -3.259 -2.750 -9.771 1.00 1.62 H new ATOM 0 HD12 ILE A 8 -3.661 -1.025 -9.593 1.00 1.62 H new ATOM 0 HD13 ILE A 8 -1.983 -1.576 -9.374 1.00 1.62 H new ATOM 138 N ALA A 9 -5.823 0.227 -5.592 1.00 0.27 N ATOM 139 CA ALA A 9 -6.596 0.525 -4.396 1.00 0.28 C ATOM 140 C ALA A 9 -7.055 -0.798 -3.793 1.00 0.29 C ATOM 141 O ALA A 9 -7.579 -1.632 -4.528 1.00 0.33 O ATOM 142 CB ALA A 9 -7.782 1.429 -4.739 1.00 0.33 C ATOM 0 H ALA A 9 -6.206 -0.557 -6.121 1.00 0.27 H new ATOM 0 HA ALA A 9 -5.987 1.063 -3.669 1.00 0.28 H new ATOM 0 HB1 ALA A 9 -8.350 1.643 -3.834 1.00 0.33 H new ATOM 0 HB2 ALA A 9 -7.416 2.362 -5.167 1.00 0.33 H new ATOM 0 HB3 ALA A 9 -8.426 0.927 -5.461 1.00 0.33 H new ATOM 148 N MET A 10 -6.801 -1.024 -2.500 1.00 0.28 N ATOM 149 CA MET A 10 -7.027 -2.320 -1.869 1.00 0.31 C ATOM 150 C MET A 10 -7.205 -2.162 -0.350 1.00 0.31 C ATOM 151 O MET A 10 -6.881 -1.106 0.199 1.00 0.34 O ATOM 152 CB MET A 10 -5.886 -3.267 -2.248 1.00 0.40 C ATOM 153 CG MET A 10 -4.541 -2.731 -1.769 1.00 0.45 C ATOM 154 SD MET A 10 -3.100 -3.577 -2.457 1.00 1.15 S ATOM 155 CE MET A 10 -1.815 -2.444 -1.893 1.00 0.90 C ATOM 0 H MET A 10 -6.434 -0.314 -1.867 1.00 0.28 H new ATOM 0 HA MET A 10 -7.955 -2.760 -2.233 1.00 0.31 H new ATOM 0 HB2 MET A 10 -6.065 -4.249 -1.811 1.00 0.40 H new ATOM 0 HB3 MET A 10 -5.863 -3.399 -3.330 1.00 0.40 H new ATOM 0 HG2 MET A 10 -4.477 -1.672 -2.020 1.00 0.45 H new ATOM 0 HG3 MET A 10 -4.503 -2.804 -0.682 1.00 0.45 H new ATOM 0 HE1 MET A 10 -1.109 -2.262 -2.703 1.00 0.90 H new ATOM 0 HE2 MET A 10 -2.269 -1.501 -1.589 1.00 0.90 H new ATOM 0 HE3 MET A 10 -1.289 -2.883 -1.045 1.00 0.90 H new ATOM 165 N GLN A 11 -7.730 -3.198 0.321 1.00 0.30 N ATOM 166 CA GLN A 11 -8.116 -3.150 1.728 1.00 0.27 C ATOM 167 C GLN A 11 -7.023 -3.799 2.566 1.00 0.28 C ATOM 168 O GLN A 11 -6.378 -4.745 2.112 1.00 0.40 O ATOM 169 CB GLN A 11 -9.487 -3.796 2.013 1.00 0.31 C ATOM 170 CG GLN A 11 -10.515 -3.768 0.870 1.00 0.41 C ATOM 171 CD GLN A 11 -10.367 -4.983 -0.046 1.00 0.77 C ATOM 172 OE1 GLN A 11 -9.588 -4.854 -1.114 1.00 1.83 O flip ATOM 173 NE2 GLN A 11 -10.921 -6.043 0.219 1.00 0.60 N flip ATOM 0 H GLN A 11 -7.899 -4.106 -0.112 1.00 0.30 H new ATOM 0 HA GLN A 11 -8.227 -2.101 2.001 1.00 0.27 H new ATOM 0 HB2 GLN A 11 -9.321 -4.835 2.296 1.00 0.31 H new ATOM 0 HB3 GLN A 11 -9.925 -3.297 2.877 1.00 0.31 H new ATOM 0 HG2 GLN A 11 -11.522 -3.745 1.286 1.00 0.41 H new ATOM 0 HG3 GLN A 11 -10.389 -2.855 0.288 1.00 0.41 H new ATOM 0 HE21 GLN A 11 -11.514 -6.116 1.046 1.00 0.60 H new ATOM 0 HE22 GLN A 11 -10.789 -6.853 -0.387 1.00 0.60 H new ATOM 182 N VAL A 12 -6.806 -3.287 3.778 1.00 0.30 N ATOM 183 CA VAL A 12 -5.740 -3.749 4.659 1.00 0.31 C ATOM 184 C VAL A 12 -6.332 -4.306 5.948 1.00 0.34 C ATOM 185 O VAL A 12 -7.471 -3.997 6.289 1.00 0.54 O ATOM 186 CB VAL A 12 -4.708 -2.633 4.917 1.00 0.40 C ATOM 187 CG1 VAL A 12 -3.300 -3.208 5.094 1.00 0.46 C ATOM 188 CG2 VAL A 12 -4.641 -1.645 3.751 1.00 0.43 C ATOM 0 H VAL A 12 -7.370 -2.536 4.176 1.00 0.30 H new ATOM 0 HA VAL A 12 -5.200 -4.559 4.168 1.00 0.31 H new ATOM 0 HB VAL A 12 -5.036 -2.127 5.825 1.00 0.40 H new ATOM 0 HG11 VAL A 12 -2.595 -2.396 5.274 1.00 0.46 H new ATOM 0 HG12 VAL A 12 -3.290 -3.892 5.943 1.00 0.46 H new ATOM 0 HG13 VAL A 12 -3.010 -3.746 4.191 1.00 0.46 H new ATOM 0 HG21 VAL A 12 -3.903 -0.873 3.970 1.00 0.43 H new ATOM 0 HG22 VAL A 12 -4.354 -2.174 2.842 1.00 0.43 H new ATOM 0 HG23 VAL A 12 -5.618 -1.183 3.609 1.00 0.43 H new ATOM 198 N SER A 13 -5.560 -5.134 6.649 1.00 0.33 N ATOM 199 CA SER A 13 -5.916 -5.718 7.925 1.00 0.40 C ATOM 200 C SER A 13 -4.862 -5.301 8.948 1.00 0.50 C ATOM 201 O SER A 13 -3.671 -5.524 8.723 1.00 0.72 O ATOM 202 CB SER A 13 -5.962 -7.239 7.765 1.00 0.57 C ATOM 203 OG SER A 13 -6.709 -7.819 8.816 1.00 0.73 O ATOM 0 H SER A 13 -4.637 -5.422 6.325 1.00 0.33 H new ATOM 0 HA SER A 13 -6.893 -5.376 8.266 1.00 0.40 H new ATOM 0 HB2 SER A 13 -6.410 -7.497 6.805 1.00 0.57 H new ATOM 0 HB3 SER A 13 -4.949 -7.642 7.763 1.00 0.57 H new ATOM 0 HG SER A 13 -6.733 -8.792 8.702 1.00 0.73 H new ATOM 299 N ALA A 22 -1.284 4.770 7.515 1.00 0.44 N ATOM 300 CA ALA A 22 -0.379 5.619 6.763 1.00 0.35 C ATOM 301 C ALA A 22 1.053 5.078 6.789 1.00 0.37 C ATOM 302 O ALA A 22 1.716 5.111 5.758 1.00 0.38 O ATOM 303 CB ALA A 22 -0.452 7.043 7.309 1.00 0.33 C ATOM 0 HA ALA A 22 -0.688 5.626 5.718 1.00 0.35 H new ATOM 0 HB1 ALA A 22 0.227 7.684 6.746 1.00 0.33 H new ATOM 0 HB2 ALA A 22 -1.471 7.419 7.211 1.00 0.33 H new ATOM 0 HB3 ALA A 22 -0.164 7.045 8.360 1.00 0.33 H new ATOM 309 N ARG A 23 1.529 4.563 7.931 1.00 0.41 N ATOM 310 CA ARG A 23 2.860 3.965 8.047 1.00 0.46 C ATOM 311 C ARG A 23 3.020 2.809 7.062 1.00 0.42 C ATOM 312 O ARG A 23 4.063 2.683 6.418 1.00 0.49 O ATOM 313 CB ARG A 23 3.102 3.451 9.474 1.00 0.60 C ATOM 314 CG ARG A 23 3.029 4.565 10.529 1.00 0.79 C ATOM 315 CD ARG A 23 4.429 5.031 10.939 1.00 1.02 C ATOM 316 NE ARG A 23 4.348 6.191 11.838 1.00 1.83 N ATOM 317 CZ ARG A 23 5.405 6.812 12.387 1.00 2.49 C ATOM 318 NH1 ARG A 23 6.637 6.340 12.167 1.00 2.75 N ATOM 319 NH2 ARG A 23 5.226 7.899 13.145 1.00 3.50 N ATOM 0 H ARG A 23 0.997 4.551 8.801 1.00 0.41 H new ATOM 0 HA ARG A 23 3.592 4.738 7.815 1.00 0.46 H new ATOM 0 HB2 ARG A 23 2.363 2.685 9.709 1.00 0.60 H new ATOM 0 HB3 ARG A 23 4.081 2.975 9.522 1.00 0.60 H new ATOM 0 HG2 ARG A 23 2.463 5.408 10.133 1.00 0.79 H new ATOM 0 HG3 ARG A 23 2.491 4.205 11.406 1.00 0.79 H new ATOM 0 HD2 ARG A 23 4.958 4.217 11.434 1.00 1.02 H new ATOM 0 HD3 ARG A 23 5.005 5.292 10.051 1.00 1.02 H new ATOM 0 HE ARG A 23 3.420 6.551 12.062 1.00 1.83 H new ATOM 0 HH11 ARG A 23 6.770 5.513 11.585 1.00 2.75 H new ATOM 0 HH12 ARG A 23 7.444 6.807 12.581 1.00 2.75 H new ATOM 0 HH21 ARG A 23 4.285 8.258 13.307 1.00 3.50 H new ATOM 0 HH22 ARG A 23 6.030 8.369 13.561 1.00 3.50 H new ATOM 333 N ILE A 24 1.982 1.972 6.967 1.00 0.36 N ATOM 334 CA ILE A 24 1.983 0.781 6.133 1.00 0.41 C ATOM 335 C ILE A 24 2.367 1.198 4.719 1.00 0.40 C ATOM 336 O ILE A 24 3.368 0.737 4.169 1.00 0.47 O ATOM 337 CB ILE A 24 0.602 0.086 6.145 1.00 0.41 C ATOM 338 CG1 ILE A 24 0.088 -0.195 7.564 1.00 0.49 C ATOM 339 CG2 ILE A 24 0.693 -1.214 5.339 1.00 0.59 C ATOM 340 CD1 ILE A 24 -1.323 -0.799 7.554 1.00 0.62 C ATOM 0 H ILE A 24 1.109 2.111 7.477 1.00 0.36 H new ATOM 0 HA ILE A 24 2.702 0.060 6.522 1.00 0.41 H new ATOM 0 HB ILE A 24 -0.119 0.765 5.689 1.00 0.41 H new ATOM 0 HG12 ILE A 24 0.771 -0.878 8.069 1.00 0.49 H new ATOM 0 HG13 ILE A 24 0.082 0.732 8.138 1.00 0.49 H new ATOM 0 HG21 ILE A 24 -0.276 -1.712 5.341 1.00 0.59 H new ATOM 0 HG22 ILE A 24 0.982 -0.986 4.313 1.00 0.59 H new ATOM 0 HG23 ILE A 24 1.439 -1.869 5.789 1.00 0.59 H new ATOM 0 HD11 ILE A 24 -1.648 -0.982 8.578 1.00 0.62 H new ATOM 0 HD12 ILE A 24 -2.012 -0.105 7.073 1.00 0.62 H new ATOM 0 HD13 ILE A 24 -1.312 -1.740 7.003 1.00 0.62 H new ATOM 352 N GLU A 25 1.565 2.094 4.139 1.00 0.35 N ATOM 353 CA GLU A 25 1.791 2.493 2.766 1.00 0.33 C ATOM 354 C GLU A 25 3.062 3.344 2.675 1.00 0.37 C ATOM 355 O GLU A 25 3.854 3.180 1.762 1.00 0.51 O ATOM 356 CB GLU A 25 0.585 3.252 2.197 1.00 0.31 C ATOM 357 CG GLU A 25 0.002 2.585 0.941 1.00 0.38 C ATOM 358 CD GLU A 25 1.002 2.213 -0.141 1.00 1.73 C ATOM 359 OE1 GLU A 25 1.934 3.010 -0.361 1.00 3.36 O ATOM 360 OE2 GLU A 25 0.791 1.144 -0.748 1.00 2.23 O ATOM 0 H GLU A 25 0.771 2.544 4.595 1.00 0.35 H new ATOM 0 HA GLU A 25 1.922 1.594 2.164 1.00 0.33 H new ATOM 0 HB2 GLU A 25 -0.190 3.319 2.961 1.00 0.31 H new ATOM 0 HB3 GLU A 25 0.884 4.272 1.956 1.00 0.31 H new ATOM 0 HG2 GLU A 25 -0.526 1.682 1.246 1.00 0.38 H new ATOM 0 HG3 GLU A 25 -0.739 3.257 0.508 1.00 0.38 H new ATOM 367 N LYS A 26 3.300 4.259 3.621 1.00 0.32 N ATOM 368 CA LYS A 26 4.489 5.098 3.627 1.00 0.31 C ATOM 369 C LYS A 26 5.770 4.279 3.446 1.00 0.27 C ATOM 370 O LYS A 26 6.675 4.713 2.735 1.00 0.25 O ATOM 371 CB LYS A 26 4.524 5.914 4.919 1.00 0.42 C ATOM 372 CG LYS A 26 3.703 7.209 4.803 1.00 0.46 C ATOM 373 CD LYS A 26 4.649 8.354 4.403 1.00 0.75 C ATOM 374 CE LYS A 26 3.904 9.686 4.241 1.00 0.77 C ATOM 375 NZ LYS A 26 4.835 10.834 4.173 1.00 1.46 N ATOM 0 H LYS A 26 2.668 4.434 4.403 1.00 0.32 H new ATOM 0 HA LYS A 26 4.439 5.778 2.776 1.00 0.31 H new ATOM 0 HB2 LYS A 26 4.136 5.311 5.740 1.00 0.42 H new ATOM 0 HB3 LYS A 26 5.557 6.160 5.165 1.00 0.42 H new ATOM 0 HG2 LYS A 26 2.915 7.092 4.059 1.00 0.46 H new ATOM 0 HG3 LYS A 26 3.216 7.434 5.752 1.00 0.46 H new ATOM 0 HD2 LYS A 26 5.426 8.463 5.159 1.00 0.75 H new ATOM 0 HD3 LYS A 26 5.148 8.102 3.467 1.00 0.75 H new ATOM 0 HE2 LYS A 26 3.298 9.655 3.335 1.00 0.77 H new ATOM 0 HE3 LYS A 26 3.219 9.823 5.078 1.00 0.77 H new ATOM 0 HZ1 LYS A 26 4.293 11.715 4.064 1.00 1.46 H new ATOM 0 HZ2 LYS A 26 5.395 10.879 5.048 1.00 1.46 H new ATOM 0 HZ3 LYS A 26 5.472 10.717 3.359 1.00 1.46 H new ATOM 389 N GLY A 27 5.840 3.091 4.054 1.00 0.31 N ATOM 390 CA GLY A 27 6.903 2.142 3.759 1.00 0.33 C ATOM 391 C GLY A 27 7.020 1.877 2.251 1.00 0.35 C ATOM 392 O GLY A 27 8.092 2.011 1.664 1.00 0.37 O ATOM 0 H GLY A 27 5.170 2.769 4.753 1.00 0.31 H new ATOM 0 HA2 GLY A 27 7.850 2.527 4.136 1.00 0.33 H new ATOM 0 HA3 GLY A 27 6.710 1.204 4.280 1.00 0.33 H new ATOM 396 N LEU A 28 5.907 1.533 1.604 1.00 0.38 N ATOM 397 CA LEU A 28 5.852 1.303 0.167 1.00 0.35 C ATOM 398 C LEU A 28 6.088 2.576 -0.642 1.00 0.22 C ATOM 399 O LEU A 28 6.622 2.484 -1.739 1.00 0.23 O ATOM 400 CB LEU A 28 4.517 0.690 -0.230 1.00 0.44 C ATOM 401 CG LEU A 28 4.244 -0.660 0.424 1.00 0.54 C ATOM 402 CD1 LEU A 28 2.788 -0.986 0.102 1.00 0.61 C ATOM 403 CD2 LEU A 28 5.235 -1.743 -0.030 1.00 0.54 C ATOM 0 H LEU A 28 5.009 1.406 2.072 1.00 0.38 H new ATOM 0 HA LEU A 28 6.660 0.609 -0.064 1.00 0.35 H new ATOM 0 HB2 LEU A 28 3.717 1.381 0.035 1.00 0.44 H new ATOM 0 HB3 LEU A 28 4.489 0.571 -1.313 1.00 0.44 H new ATOM 0 HG LEU A 28 4.394 -0.622 1.503 1.00 0.54 H new ATOM 0 HD11 LEU A 28 2.524 -1.947 0.544 1.00 0.61 H new ATOM 0 HD12 LEU A 28 2.142 -0.209 0.511 1.00 0.61 H new ATOM 0 HD13 LEU A 28 2.657 -1.035 -0.979 1.00 0.61 H new ATOM 0 HD21 LEU A 28 4.997 -2.685 0.465 1.00 0.54 H new ATOM 0 HD22 LEU A 28 5.163 -1.872 -1.110 1.00 0.54 H new ATOM 0 HD23 LEU A 28 6.249 -1.441 0.233 1.00 0.54 H new ATOM 415 N LYS A 29 5.769 3.764 -0.118 1.00 0.23 N ATOM 416 CA LYS A 29 6.121 5.027 -0.765 1.00 0.30 C ATOM 417 C LYS A 29 7.653 5.158 -0.867 1.00 0.33 C ATOM 418 O LYS A 29 8.145 5.994 -1.622 1.00 0.47 O ATOM 419 CB LYS A 29 5.374 6.223 -0.135 1.00 0.42 C ATOM 420 CG LYS A 29 5.792 7.597 -0.704 1.00 0.68 C ATOM 421 CD LYS A 29 4.931 8.794 -0.235 1.00 1.14 C ATOM 422 CE LYS A 29 3.436 8.438 -0.211 1.00 1.56 C ATOM 423 NZ LYS A 29 2.497 9.587 -0.269 1.00 2.51 N ATOM 0 H LYS A 29 5.263 3.875 0.761 1.00 0.23 H new ATOM 0 HA LYS A 29 5.766 5.033 -1.796 1.00 0.30 H new ATOM 0 HB2 LYS A 29 4.303 6.089 -0.287 1.00 0.42 H new ATOM 0 HB3 LYS A 29 5.547 6.219 0.941 1.00 0.42 H new ATOM 0 HG2 LYS A 29 6.829 7.786 -0.428 1.00 0.68 H new ATOM 0 HG3 LYS A 29 5.755 7.548 -1.792 1.00 0.68 H new ATOM 0 HD2 LYS A 29 5.248 9.104 0.761 1.00 1.14 H new ATOM 0 HD3 LYS A 29 5.093 9.643 -0.899 1.00 1.14 H new ATOM 0 HE2 LYS A 29 3.225 7.778 -1.053 1.00 1.56 H new ATOM 0 HE3 LYS A 29 3.231 7.871 0.697 1.00 1.56 H new ATOM 0 HZ1 LYS A 29 1.541 9.268 -0.011 1.00 2.51 H new ATOM 0 HZ2 LYS A 29 2.808 10.323 0.397 1.00 2.51 H new ATOM 0 HZ3 LYS A 29 2.484 9.976 -1.233 1.00 2.51 H new ATOM 437 N ARG A 30 8.418 4.351 -0.117 1.00 0.30 N ATOM 438 CA ARG A 30 9.865 4.228 -0.258 1.00 0.38 C ATOM 439 C ARG A 30 10.316 3.031 -1.121 1.00 0.30 C ATOM 440 O ARG A 30 11.521 2.812 -1.232 1.00 0.47 O ATOM 441 CB ARG A 30 10.484 4.208 1.151 1.00 0.66 C ATOM 442 CG ARG A 30 10.968 5.615 1.515 1.00 1.08 C ATOM 443 CD ARG A 30 11.248 5.733 3.016 1.00 1.08 C ATOM 444 NE ARG A 30 11.915 7.008 3.330 1.00 1.80 N ATOM 445 CZ ARG A 30 13.238 7.235 3.251 1.00 2.60 C ATOM 446 NH1 ARG A 30 14.063 6.255 2.868 1.00 3.77 N ATOM 447 NH2 ARG A 30 13.728 8.444 3.549 1.00 3.20 N ATOM 0 H ARG A 30 8.034 3.756 0.618 1.00 0.30 H new ATOM 0 HA ARG A 30 10.230 5.092 -0.813 1.00 0.38 H new ATOM 0 HB2 ARG A 30 9.748 3.865 1.878 1.00 0.66 H new ATOM 0 HB3 ARG A 30 11.317 3.505 1.184 1.00 0.66 H new ATOM 0 HG2 ARG A 30 11.873 5.848 0.954 1.00 1.08 H new ATOM 0 HG3 ARG A 30 10.216 6.348 1.224 1.00 1.08 H new ATOM 0 HD2 ARG A 30 10.312 5.662 3.571 1.00 1.08 H new ATOM 0 HD3 ARG A 30 11.874 4.902 3.339 1.00 1.08 H new ATOM 0 HE ARG A 30 11.325 7.783 3.632 1.00 1.80 H new ATOM 0 HH11 ARG A 30 13.689 5.335 2.636 1.00 3.77 H new ATOM 0 HH12 ARG A 30 15.067 6.427 2.808 1.00 3.77 H new ATOM 0 HH21 ARG A 30 13.098 9.193 3.836 1.00 3.20 H new ATOM 0 HH22 ARG A 30 14.732 8.616 3.489 1.00 3.20 H new ATOM 461 N MET A 31 9.412 2.267 -1.750 1.00 0.26 N ATOM 462 CA MET A 31 9.795 1.174 -2.647 1.00 0.25 C ATOM 463 C MET A 31 10.110 1.689 -4.062 1.00 0.20 C ATOM 464 O MET A 31 9.403 2.554 -4.579 1.00 0.21 O ATOM 465 CB MET A 31 8.707 0.088 -2.683 1.00 0.27 C ATOM 466 CG MET A 31 8.765 -0.773 -1.415 1.00 0.46 C ATOM 467 SD MET A 31 10.203 -1.868 -1.288 1.00 1.44 S ATOM 468 CE MET A 31 9.815 -3.093 -2.561 1.00 2.07 C ATOM 0 H MET A 31 8.404 2.389 -1.651 1.00 0.26 H new ATOM 0 HA MET A 31 10.707 0.727 -2.252 1.00 0.25 H new ATOM 0 HB2 MET A 31 7.725 0.552 -2.770 1.00 0.27 H new ATOM 0 HB3 MET A 31 8.842 -0.541 -3.563 1.00 0.27 H new ATOM 0 HG2 MET A 31 8.753 -0.114 -0.547 1.00 0.46 H new ATOM 0 HG3 MET A 31 7.861 -1.380 -1.366 1.00 0.46 H new ATOM 0 HE1 MET A 31 10.522 -3.920 -2.497 1.00 2.07 H new ATOM 0 HE2 MET A 31 8.803 -3.468 -2.409 1.00 2.07 H new ATOM 0 HE3 MET A 31 9.886 -2.630 -3.545 1.00 2.07 H new ATOM 478 N PRO A 32 11.166 1.165 -4.707 1.00 0.21 N ATOM 479 CA PRO A 32 11.660 1.672 -5.979 1.00 0.23 C ATOM 480 C PRO A 32 10.679 1.371 -7.114 1.00 0.24 C ATOM 481 O PRO A 32 10.755 0.299 -7.695 1.00 0.41 O ATOM 482 CB PRO A 32 13.000 0.954 -6.196 1.00 0.30 C ATOM 483 CG PRO A 32 12.817 -0.372 -5.456 1.00 0.30 C ATOM 484 CD PRO A 32 11.978 0.046 -4.251 1.00 0.26 C ATOM 0 HA PRO A 32 11.775 2.756 -5.969 1.00 0.23 H new ATOM 0 HB2 PRO A 32 13.205 0.798 -7.255 1.00 0.30 H new ATOM 0 HB3 PRO A 32 13.833 1.528 -5.791 1.00 0.30 H new ATOM 0 HG2 PRO A 32 12.307 -1.114 -6.070 1.00 0.30 H new ATOM 0 HG3 PRO A 32 13.771 -0.807 -5.157 1.00 0.30 H new ATOM 0 HD2 PRO A 32 11.352 -0.777 -3.905 1.00 0.26 H new ATOM 0 HD3 PRO A 32 12.612 0.338 -3.414 1.00 0.26 H new ATOM 492 N GLY A 33 9.786 2.312 -7.440 1.00 0.18 N ATOM 493 CA GLY A 33 8.803 2.184 -8.513 1.00 0.16 C ATOM 494 C GLY A 33 7.458 2.789 -8.110 1.00 0.17 C ATOM 495 O GLY A 33 6.595 3.003 -8.959 1.00 0.19 O ATOM 0 H GLY A 33 9.728 3.205 -6.950 1.00 0.18 H new ATOM 0 HA2 GLY A 33 9.174 2.681 -9.410 1.00 0.16 H new ATOM 0 HA3 GLY A 33 8.670 1.132 -8.764 1.00 0.16 H new ATOM 499 N VAL A 34 7.265 3.071 -6.818 1.00 0.17 N ATOM 500 CA VAL A 34 6.148 3.870 -6.346 1.00 0.18 C ATOM 501 C VAL A 34 6.301 5.332 -6.778 1.00 0.19 C ATOM 502 O VAL A 34 7.407 5.790 -7.062 1.00 0.21 O ATOM 503 CB VAL A 34 6.086 3.731 -4.822 1.00 0.20 C ATOM 504 CG1 VAL A 34 7.195 4.578 -4.183 1.00 0.25 C ATOM 505 CG2 VAL A 34 4.700 4.085 -4.268 1.00 0.26 C ATOM 0 H VAL A 34 7.884 2.748 -6.075 1.00 0.17 H new ATOM 0 HA VAL A 34 5.214 3.517 -6.783 1.00 0.18 H new ATOM 0 HB VAL A 34 6.254 2.686 -4.562 1.00 0.20 H new ATOM 0 HG11 VAL A 34 7.150 4.478 -3.099 1.00 0.25 H new ATOM 0 HG12 VAL A 34 8.166 4.234 -4.539 1.00 0.25 H new ATOM 0 HG13 VAL A 34 7.058 5.624 -4.457 1.00 0.25 H new ATOM 0 HG21 VAL A 34 4.702 3.972 -3.184 1.00 0.26 H new ATOM 0 HG22 VAL A 34 4.458 5.116 -4.525 1.00 0.26 H new ATOM 0 HG23 VAL A 34 3.954 3.418 -4.701 1.00 0.26 H new ATOM 515 N THR A 35 5.189 6.070 -6.766 1.00 0.27 N ATOM 516 CA THR A 35 5.170 7.522 -6.914 1.00 0.32 C ATOM 517 C THR A 35 4.496 8.160 -5.704 1.00 0.32 C ATOM 518 O THR A 35 5.092 9.007 -5.042 1.00 0.39 O ATOM 519 CB THR A 35 4.476 7.947 -8.220 1.00 0.39 C ATOM 520 OG1 THR A 35 4.069 6.814 -8.951 1.00 0.41 O ATOM 521 CG2 THR A 35 5.422 8.758 -9.109 1.00 0.44 C ATOM 0 H THR A 35 4.260 5.665 -6.651 1.00 0.27 H new ATOM 0 HA THR A 35 6.200 7.873 -6.968 1.00 0.32 H new ATOM 0 HB THR A 35 3.615 8.555 -7.943 1.00 0.39 H new ATOM 0 HG1 THR A 35 4.184 6.984 -9.909 1.00 0.41 H new ATOM 0 HG21 THR A 35 4.905 9.045 -10.025 1.00 0.44 H new ATOM 0 HG22 THR A 35 5.742 9.654 -8.577 1.00 0.44 H new ATOM 0 HG23 THR A 35 6.294 8.154 -9.359 1.00 0.44 H new ATOM 529 N ASP A 36 3.252 7.759 -5.417 1.00 0.30 N ATOM 530 CA ASP A 36 2.492 8.302 -4.301 1.00 0.29 C ATOM 531 C ASP A 36 1.620 7.215 -3.688 1.00 0.27 C ATOM 532 O ASP A 36 1.308 6.228 -4.347 1.00 0.46 O ATOM 533 CB ASP A 36 1.635 9.501 -4.732 1.00 0.35 C ATOM 534 CG ASP A 36 0.836 10.010 -3.541 1.00 1.55 C ATOM 535 OD1 ASP A 36 1.500 10.223 -2.500 1.00 2.44 O ATOM 536 OD2 ASP A 36 -0.410 10.016 -3.608 1.00 2.85 O ATOM 0 H ASP A 36 2.751 7.051 -5.954 1.00 0.30 H new ATOM 0 HA ASP A 36 3.199 8.658 -3.552 1.00 0.29 H new ATOM 0 HB2 ASP A 36 2.272 10.295 -5.122 1.00 0.35 H new ATOM 0 HB3 ASP A 36 0.961 9.209 -5.537 1.00 0.35 H new ATOM 541 N ALA A 37 1.248 7.426 -2.426 1.00 0.19 N ATOM 542 CA ALA A 37 0.377 6.603 -1.615 1.00 0.23 C ATOM 543 C ALA A 37 -0.580 7.524 -0.877 1.00 0.37 C ATOM 544 O ALA A 37 -0.122 8.539 -0.334 1.00 0.67 O ATOM 545 CB ALA A 37 1.203 5.827 -0.601 1.00 0.46 C ATOM 0 H ALA A 37 1.578 8.243 -1.912 1.00 0.19 H new ATOM 0 HA ALA A 37 -0.169 5.899 -2.242 1.00 0.23 H new ATOM 0 HB1 ALA A 37 0.544 5.208 0.008 1.00 0.46 H new ATOM 0 HB2 ALA A 37 1.917 5.191 -1.124 1.00 0.46 H new ATOM 0 HB3 ALA A 37 1.741 6.525 0.041 1.00 0.46 H new ATOM 551 N ASN A 38 -1.865 7.149 -0.844 1.00 0.28 N ATOM 552 CA ASN A 38 -2.962 7.932 -0.302 1.00 0.35 C ATOM 553 C ASN A 38 -3.922 6.977 0.418 1.00 0.28 C ATOM 554 O ASN A 38 -4.499 6.079 -0.195 1.00 0.28 O ATOM 555 CB ASN A 38 -3.660 8.703 -1.438 1.00 0.49 C ATOM 556 CG ASN A 38 -3.427 10.207 -1.329 1.00 0.80 C ATOM 557 OD1 ASN A 38 -4.172 10.890 -0.635 1.00 1.42 O ATOM 558 ND2 ASN A 38 -2.409 10.758 -1.987 1.00 1.02 N ATOM 0 H ASN A 38 -2.173 6.249 -1.213 1.00 0.28 H new ATOM 0 HA ASN A 38 -2.600 8.670 0.414 1.00 0.35 H new ATOM 0 HB2 ASN A 38 -3.290 8.347 -2.400 1.00 0.49 H new ATOM 0 HB3 ASN A 38 -4.730 8.498 -1.412 1.00 0.49 H new ATOM 0 HD21 ASN A 38 -2.240 11.762 -1.918 1.00 1.02 H new ATOM 0 HD22 ASN A 38 -1.798 10.177 -2.560 1.00 1.02 H new ATOM 565 N VAL A 39 -4.047 7.131 1.740 1.00 0.28 N ATOM 566 CA VAL A 39 -4.869 6.270 2.585 1.00 0.28 C ATOM 567 C VAL A 39 -6.340 6.716 2.606 1.00 0.26 C ATOM 568 O VAL A 39 -6.622 7.912 2.588 1.00 0.36 O ATOM 569 CB VAL A 39 -4.216 6.187 3.975 1.00 0.43 C ATOM 570 CG1 VAL A 39 -4.289 7.506 4.758 1.00 0.58 C ATOM 571 CG2 VAL A 39 -4.832 5.058 4.800 1.00 0.54 C ATOM 0 H VAL A 39 -3.571 7.870 2.258 1.00 0.28 H new ATOM 0 HA VAL A 39 -4.907 5.262 2.172 1.00 0.28 H new ATOM 0 HB VAL A 39 -3.161 5.977 3.799 1.00 0.43 H new ATOM 0 HG11 VAL A 39 -3.811 7.380 5.729 1.00 0.58 H new ATOM 0 HG12 VAL A 39 -3.776 8.289 4.200 1.00 0.58 H new ATOM 0 HG13 VAL A 39 -5.332 7.787 4.901 1.00 0.58 H new ATOM 0 HG21 VAL A 39 -4.354 5.020 5.779 1.00 0.54 H new ATOM 0 HG22 VAL A 39 -5.900 5.239 4.925 1.00 0.54 H new ATOM 0 HG23 VAL A 39 -4.683 4.109 4.286 1.00 0.54 H new ATOM 581 N ASN A 40 -7.274 5.754 2.653 1.00 0.23 N ATOM 582 CA ASN A 40 -8.721 5.953 2.679 1.00 0.27 C ATOM 583 C ASN A 40 -9.395 5.097 3.755 1.00 0.27 C ATOM 584 O ASN A 40 -10.168 4.178 3.470 1.00 0.25 O ATOM 585 CB ASN A 40 -9.330 5.674 1.298 1.00 0.29 C ATOM 586 CG ASN A 40 -10.759 6.206 1.215 1.00 0.80 C ATOM 587 OD1 ASN A 40 -11.198 6.971 2.066 1.00 0.98 O ATOM 588 ND2 ASN A 40 -11.515 5.769 0.214 1.00 1.21 N ATOM 0 H ASN A 40 -7.021 4.766 2.675 1.00 0.23 H new ATOM 0 HA ASN A 40 -8.904 6.997 2.935 1.00 0.27 H new ATOM 0 HB2 ASN A 40 -8.719 6.140 0.526 1.00 0.29 H new ATOM 0 HB3 ASN A 40 -9.325 4.601 1.104 1.00 0.29 H new ATOM 0 HD21 ASN A 40 -12.487 6.070 0.140 1.00 1.21 H new ATOM 0 HD22 ASN A 40 -11.124 5.133 -0.481 1.00 1.21 H new ATOM 595 N LEU A 41 -9.126 5.418 5.022 1.00 0.34 N ATOM 596 CA LEU A 41 -9.686 4.671 6.144 1.00 0.37 C ATOM 597 C LEU A 41 -11.196 4.832 6.275 1.00 0.41 C ATOM 598 O LEU A 41 -11.841 3.982 6.881 1.00 0.41 O ATOM 599 CB LEU A 41 -8.985 5.028 7.455 1.00 0.49 C ATOM 600 CG LEU A 41 -7.473 4.769 7.408 1.00 0.56 C ATOM 601 CD1 LEU A 41 -6.923 4.727 8.835 1.00 0.65 C ATOM 602 CD2 LEU A 41 -7.134 3.434 6.733 1.00 0.63 C ATOM 0 H LEU A 41 -8.522 6.193 5.295 1.00 0.34 H new ATOM 0 HA LEU A 41 -9.502 3.619 5.928 1.00 0.37 H new ATOM 0 HB2 LEU A 41 -9.162 6.079 7.683 1.00 0.49 H new ATOM 0 HB3 LEU A 41 -9.424 4.448 8.267 1.00 0.49 H new ATOM 0 HG LEU A 41 -7.025 5.576 6.829 1.00 0.56 H new ATOM 0 HD11 LEU A 41 -5.849 4.543 8.806 1.00 0.65 H new ATOM 0 HD12 LEU A 41 -7.115 5.681 9.327 1.00 0.65 H new ATOM 0 HD13 LEU A 41 -7.413 3.927 9.390 1.00 0.65 H new ATOM 0 HD21 LEU A 41 -6.053 3.295 6.724 1.00 0.63 H new ATOM 0 HD22 LEU A 41 -7.600 2.618 7.286 1.00 0.63 H new ATOM 0 HD23 LEU A 41 -7.508 3.439 5.709 1.00 0.63 H new ATOM 614 N ALA A 42 -11.773 5.849 5.630 1.00 0.45 N ATOM 615 CA ALA A 42 -13.219 5.968 5.482 1.00 0.51 C ATOM 616 C ALA A 42 -13.808 4.706 4.846 1.00 0.48 C ATOM 617 O ALA A 42 -15.000 4.441 4.982 1.00 0.58 O ATOM 618 CB ALA A 42 -13.554 7.196 4.632 1.00 0.59 C ATOM 0 H ALA A 42 -11.249 6.610 5.198 1.00 0.45 H new ATOM 0 HA ALA A 42 -13.661 6.086 6.472 1.00 0.51 H new ATOM 0 HB1 ALA A 42 -14.635 7.280 4.525 1.00 0.59 H new ATOM 0 HB2 ALA A 42 -13.167 8.092 5.118 1.00 0.59 H new ATOM 0 HB3 ALA A 42 -13.099 7.092 3.647 1.00 0.59 H new ATOM 624 N THR A 43 -12.975 3.942 4.133 1.00 0.40 N ATOM 625 CA THR A 43 -13.346 2.704 3.479 1.00 0.41 C ATOM 626 C THR A 43 -12.376 1.581 3.887 1.00 0.34 C ATOM 627 O THR A 43 -12.296 0.567 3.199 1.00 0.36 O ATOM 628 CB THR A 43 -13.352 3.014 1.970 1.00 0.45 C ATOM 629 OG1 THR A 43 -14.084 4.207 1.747 1.00 0.54 O ATOM 630 CG2 THR A 43 -13.987 1.925 1.110 1.00 0.53 C ATOM 0 H THR A 43 -11.994 4.185 3.997 1.00 0.40 H new ATOM 0 HA THR A 43 -14.331 2.340 3.772 1.00 0.41 H new ATOM 0 HB THR A 43 -12.305 3.096 1.678 1.00 0.45 H new ATOM 0 HG1 THR A 43 -14.091 4.412 0.789 1.00 0.54 H new ATOM 0 HG21 THR A 43 -13.951 2.222 0.062 1.00 0.53 H new ATOM 0 HG22 THR A 43 -13.440 0.992 1.242 1.00 0.53 H new ATOM 0 HG23 THR A 43 -15.025 1.783 1.411 1.00 0.53 H new ATOM 638 N GLU A 44 -11.619 1.750 4.984 1.00 0.30 N ATOM 639 CA GLU A 44 -10.590 0.811 5.436 1.00 0.31 C ATOM 640 C GLU A 44 -9.710 0.332 4.272 1.00 0.30 C ATOM 641 O GLU A 44 -9.355 -0.843 4.174 1.00 0.37 O ATOM 642 CB GLU A 44 -11.235 -0.346 6.211 1.00 0.41 C ATOM 643 CG GLU A 44 -12.003 0.170 7.435 1.00 0.40 C ATOM 644 CD GLU A 44 -12.576 -0.979 8.253 1.00 1.30 C ATOM 645 OE1 GLU A 44 -11.755 -1.754 8.787 1.00 2.75 O ATOM 646 OE2 GLU A 44 -13.820 -1.059 8.329 1.00 1.89 O ATOM 0 H GLU A 44 -11.711 2.564 5.592 1.00 0.30 H new ATOM 0 HA GLU A 44 -9.919 1.329 6.121 1.00 0.31 H new ATOM 0 HB2 GLU A 44 -11.913 -0.893 5.556 1.00 0.41 H new ATOM 0 HB3 GLU A 44 -10.465 -1.048 6.530 1.00 0.41 H new ATOM 0 HG2 GLU A 44 -11.338 0.767 8.059 1.00 0.40 H new ATOM 0 HG3 GLU A 44 -12.810 0.826 7.110 1.00 0.40 H new ATOM 653 N THR A 45 -9.368 1.260 3.375 1.00 0.26 N ATOM 654 CA THR A 45 -8.741 0.978 2.099 1.00 0.26 C ATOM 655 C THR A 45 -7.605 1.969 1.928 1.00 0.23 C ATOM 656 O THR A 45 -7.609 3.042 2.533 1.00 0.24 O ATOM 657 CB THR A 45 -9.808 1.080 0.992 1.00 0.29 C ATOM 658 OG1 THR A 45 -10.682 -0.024 1.089 1.00 0.46 O ATOM 659 CG2 THR A 45 -9.290 1.104 -0.450 1.00 0.30 C ATOM 0 H THR A 45 -9.528 2.255 3.529 1.00 0.26 H new ATOM 0 HA THR A 45 -8.327 -0.029 2.045 1.00 0.26 H new ATOM 0 HB THR A 45 -10.284 2.044 1.170 1.00 0.29 H new ATOM 0 HG1 THR A 45 -11.248 0.076 1.883 1.00 0.46 H new ATOM 0 HG21 THR A 45 -10.132 1.178 -1.138 1.00 0.30 H new ATOM 0 HG22 THR A 45 -8.634 1.963 -0.587 1.00 0.30 H new ATOM 0 HG23 THR A 45 -8.735 0.188 -0.653 1.00 0.30 H new ATOM 667 N VAL A 46 -6.616 1.606 1.122 1.00 0.24 N ATOM 668 CA VAL A 46 -5.543 2.503 0.748 1.00 0.22 C ATOM 669 C VAL A 46 -5.307 2.386 -0.749 1.00 0.21 C ATOM 670 O VAL A 46 -5.543 1.316 -1.314 1.00 0.24 O ATOM 671 CB VAL A 46 -4.315 2.171 1.599 1.00 0.31 C ATOM 672 CG1 VAL A 46 -3.865 0.711 1.453 1.00 0.42 C ATOM 673 CG2 VAL A 46 -3.133 3.063 1.237 1.00 0.27 C ATOM 0 H VAL A 46 -6.540 0.676 0.710 1.00 0.24 H new ATOM 0 HA VAL A 46 -5.790 3.547 0.943 1.00 0.22 H new ATOM 0 HB VAL A 46 -4.624 2.344 2.630 1.00 0.31 H new ATOM 0 HG11 VAL A 46 -2.991 0.535 2.080 1.00 0.42 H new ATOM 0 HG12 VAL A 46 -4.673 0.048 1.763 1.00 0.42 H new ATOM 0 HG13 VAL A 46 -3.611 0.511 0.412 1.00 0.42 H new ATOM 0 HG21 VAL A 46 -2.277 2.802 1.859 1.00 0.27 H new ATOM 0 HG22 VAL A 46 -2.877 2.919 0.187 1.00 0.27 H new ATOM 0 HG23 VAL A 46 -3.400 4.106 1.405 1.00 0.27 H new ATOM 683 N ASN A 47 -4.877 3.487 -1.378 1.00 0.20 N ATOM 684 CA ASN A 47 -4.493 3.509 -2.778 1.00 0.22 C ATOM 685 C ASN A 47 -3.043 3.944 -2.917 1.00 0.22 C ATOM 686 O ASN A 47 -2.521 4.666 -2.067 1.00 0.26 O ATOM 687 CB ASN A 47 -5.453 4.366 -3.621 1.00 0.32 C ATOM 688 CG ASN A 47 -5.057 5.840 -3.700 1.00 1.28 C ATOM 689 OD1 ASN A 47 -5.620 6.680 -3.007 1.00 2.83 O ATOM 690 ND2 ASN A 47 -4.110 6.178 -4.575 1.00 0.92 N ATOM 0 H ASN A 47 -4.788 4.392 -0.916 1.00 0.20 H new ATOM 0 HA ASN A 47 -4.573 2.497 -3.175 1.00 0.22 H new ATOM 0 HB2 ASN A 47 -5.499 3.957 -4.630 1.00 0.32 H new ATOM 0 HB3 ASN A 47 -6.456 4.291 -3.201 1.00 0.32 H new ATOM 0 HD21 ASN A 47 -3.838 7.155 -4.680 1.00 0.92 H new ATOM 0 HD22 ASN A 47 -3.657 5.459 -5.140 1.00 0.92 H new ATOM 697 N VAL A 48 -2.406 3.497 -3.997 1.00 0.31 N ATOM 698 CA VAL A 48 -1.006 3.757 -4.268 1.00 0.28 C ATOM 699 C VAL A 48 -0.767 3.723 -5.775 1.00 0.29 C ATOM 700 O VAL A 48 -1.277 2.842 -6.469 1.00 0.29 O ATOM 701 CB VAL A 48 -0.126 2.798 -3.445 1.00 0.26 C ATOM 702 CG1 VAL A 48 -0.436 1.327 -3.738 1.00 0.33 C ATOM 703 CG2 VAL A 48 1.370 3.062 -3.654 1.00 0.26 C ATOM 0 H VAL A 48 -2.861 2.935 -4.716 1.00 0.31 H new ATOM 0 HA VAL A 48 -0.717 4.757 -3.945 1.00 0.28 H new ATOM 0 HB VAL A 48 -0.370 2.998 -2.402 1.00 0.26 H new ATOM 0 HG11 VAL A 48 0.211 0.691 -3.133 1.00 0.33 H new ATOM 0 HG12 VAL A 48 -1.478 1.120 -3.496 1.00 0.33 H new ATOM 0 HG13 VAL A 48 -0.261 1.122 -4.794 1.00 0.33 H new ATOM 0 HG21 VAL A 48 1.950 2.362 -3.054 1.00 0.26 H new ATOM 0 HG22 VAL A 48 1.619 2.930 -4.707 1.00 0.26 H new ATOM 0 HG23 VAL A 48 1.605 4.082 -3.350 1.00 0.26 H new ATOM 713 N ILE A 49 -0.040 4.726 -6.271 1.00 0.31 N ATOM 714 CA ILE A 49 0.327 4.899 -7.664 1.00 0.31 C ATOM 715 C ILE A 49 1.762 4.405 -7.806 1.00 0.30 C ATOM 716 O ILE A 49 2.679 5.038 -7.275 1.00 0.51 O ATOM 717 CB ILE A 49 0.190 6.377 -8.075 1.00 0.34 C ATOM 718 CG1 ILE A 49 -1.268 6.849 -7.943 1.00 0.41 C ATOM 719 CG2 ILE A 49 0.644 6.564 -9.532 1.00 0.50 C ATOM 720 CD1 ILE A 49 -1.357 8.374 -7.881 1.00 0.91 C ATOM 0 H ILE A 49 0.323 5.472 -5.677 1.00 0.31 H new ATOM 0 HA ILE A 49 -0.331 4.332 -8.323 1.00 0.31 H new ATOM 0 HB ILE A 49 0.819 6.970 -7.411 1.00 0.34 H new ATOM 0 HG12 ILE A 49 -1.849 6.483 -8.790 1.00 0.41 H new ATOM 0 HG13 ILE A 49 -1.711 6.420 -7.044 1.00 0.41 H new ATOM 0 HG21 ILE A 49 0.543 7.612 -9.813 1.00 0.50 H new ATOM 0 HG22 ILE A 49 1.686 6.261 -9.630 1.00 0.50 H new ATOM 0 HG23 ILE A 49 0.025 5.952 -10.187 1.00 0.50 H new ATOM 0 HD11 ILE A 49 -2.401 8.674 -7.788 1.00 0.91 H new ATOM 0 HD12 ILE A 49 -0.797 8.736 -7.019 1.00 0.91 H new ATOM 0 HD13 ILE A 49 -0.937 8.800 -8.792 1.00 0.91 H new ATOM 732 N TYR A 50 1.949 3.295 -8.521 1.00 0.20 N ATOM 733 CA TYR A 50 3.253 2.701 -8.789 1.00 0.18 C ATOM 734 C TYR A 50 3.371 2.278 -10.249 1.00 0.18 C ATOM 735 O TYR A 50 2.371 2.219 -10.969 1.00 0.20 O ATOM 736 CB TYR A 50 3.513 1.500 -7.864 1.00 0.20 C ATOM 737 CG TYR A 50 2.387 0.477 -7.793 1.00 0.25 C ATOM 738 CD1 TYR A 50 2.085 -0.334 -8.907 1.00 1.59 C ATOM 739 CD2 TYR A 50 1.706 0.260 -6.583 1.00 1.82 C ATOM 740 CE1 TYR A 50 1.187 -1.407 -8.781 1.00 1.57 C ATOM 741 CE2 TYR A 50 0.814 -0.822 -6.456 1.00 1.85 C ATOM 742 CZ TYR A 50 0.607 -1.692 -7.537 1.00 0.36 C ATOM 743 OH TYR A 50 0.011 -2.902 -7.328 1.00 0.48 O ATOM 0 H TYR A 50 1.178 2.774 -8.938 1.00 0.20 H new ATOM 0 HA TYR A 50 4.009 3.460 -8.588 1.00 0.18 H new ATOM 0 HB2 TYR A 50 4.420 0.995 -8.198 1.00 0.20 H new ATOM 0 HB3 TYR A 50 3.707 1.872 -6.858 1.00 0.20 H new ATOM 0 HD1 TYR A 50 2.547 -0.129 -9.862 1.00 1.59 H new ATOM 0 HD2 TYR A 50 1.867 0.925 -5.748 1.00 1.82 H new ATOM 0 HE1 TYR A 50 0.944 -2.012 -9.642 1.00 1.57 H new ATOM 0 HE2 TYR A 50 0.289 -0.982 -5.526 1.00 1.85 H new ATOM 0 HH TYR A 50 -0.340 -2.940 -6.414 1.00 0.48 H new ATOM 753 N ASP A 51 4.606 1.968 -10.656 1.00 0.18 N ATOM 754 CA ASP A 51 4.951 1.547 -11.998 1.00 0.20 C ATOM 755 C ASP A 51 5.174 0.032 -12.058 1.00 0.20 C ATOM 756 O ASP A 51 6.093 -0.455 -11.395 1.00 0.23 O ATOM 757 CB ASP A 51 6.208 2.293 -12.428 1.00 0.23 C ATOM 758 CG ASP A 51 6.443 2.027 -13.904 1.00 0.30 C ATOM 759 OD1 ASP A 51 6.727 0.849 -14.207 1.00 1.25 O ATOM 760 OD2 ASP A 51 6.267 2.974 -14.700 1.00 1.34 O ATOM 0 H ASP A 51 5.412 2.008 -10.032 1.00 0.18 H new ATOM 0 HA ASP A 51 4.130 1.780 -12.676 1.00 0.20 H new ATOM 0 HB2 ASP A 51 6.094 3.362 -12.249 1.00 0.23 H new ATOM 0 HB3 ASP A 51 7.065 1.961 -11.842 1.00 0.23 H new ATOM 765 N PRO A 52 4.402 -0.719 -12.864 1.00 0.27 N ATOM 766 CA PRO A 52 4.466 -2.173 -12.920 1.00 0.32 C ATOM 767 C PRO A 52 5.718 -2.705 -13.626 1.00 0.33 C ATOM 768 O PRO A 52 5.799 -3.908 -13.864 1.00 0.45 O ATOM 769 CB PRO A 52 3.182 -2.595 -13.638 1.00 0.44 C ATOM 770 CG PRO A 52 2.955 -1.445 -14.616 1.00 0.46 C ATOM 771 CD PRO A 52 3.427 -0.224 -13.825 1.00 0.37 C ATOM 0 HA PRO A 52 4.540 -2.595 -11.918 1.00 0.32 H new ATOM 0 HB2 PRO A 52 3.300 -3.548 -14.153 1.00 0.44 H new ATOM 0 HB3 PRO A 52 2.348 -2.708 -12.945 1.00 0.44 H new ATOM 0 HG2 PRO A 52 3.527 -1.577 -15.534 1.00 0.46 H new ATOM 0 HG3 PRO A 52 1.907 -1.360 -14.903 1.00 0.46 H new ATOM 0 HD2 PRO A 52 3.873 0.520 -14.485 1.00 0.37 H new ATOM 0 HD3 PRO A 52 2.591 0.260 -13.319 1.00 0.37 H new ATOM 779 N ALA A 53 6.696 -1.855 -13.955 1.00 0.28 N ATOM 780 CA ALA A 53 7.945 -2.321 -14.547 1.00 0.34 C ATOM 781 C ALA A 53 8.824 -2.841 -13.417 1.00 0.31 C ATOM 782 O ALA A 53 9.286 -3.980 -13.433 1.00 0.45 O ATOM 783 CB ALA A 53 8.632 -1.187 -15.317 1.00 0.39 C ATOM 0 H ALA A 53 6.643 -0.845 -13.820 1.00 0.28 H new ATOM 0 HA ALA A 53 7.757 -3.119 -15.265 1.00 0.34 H new ATOM 0 HB1 ALA A 53 9.562 -1.554 -15.752 1.00 0.39 H new ATOM 0 HB2 ALA A 53 7.974 -0.836 -16.112 1.00 0.39 H new ATOM 0 HB3 ALA A 53 8.849 -0.364 -14.636 1.00 0.39 H new ATOM 789 N GLU A 54 9.008 -1.981 -12.417 1.00 0.22 N ATOM 790 CA GLU A 54 9.721 -2.267 -11.187 1.00 0.21 C ATOM 791 C GLU A 54 8.785 -2.919 -10.166 1.00 0.23 C ATOM 792 O GLU A 54 9.179 -3.796 -9.400 1.00 0.37 O ATOM 793 CB GLU A 54 10.216 -0.929 -10.628 1.00 0.25 C ATOM 794 CG GLU A 54 11.341 -0.298 -11.461 1.00 0.36 C ATOM 795 CD GLU A 54 12.648 -1.082 -11.386 1.00 1.66 C ATOM 796 OE1 GLU A 54 13.008 -1.496 -10.264 1.00 2.87 O ATOM 797 OE2 GLU A 54 13.275 -1.239 -12.456 1.00 2.52 O ATOM 0 H GLU A 54 8.647 -1.028 -12.449 1.00 0.22 H new ATOM 0 HA GLU A 54 10.548 -2.950 -11.382 1.00 0.21 H new ATOM 0 HB2 GLU A 54 9.378 -0.233 -10.576 1.00 0.25 H new ATOM 0 HB3 GLU A 54 10.570 -1.079 -9.608 1.00 0.25 H new ATOM 0 HG2 GLU A 54 11.022 -0.232 -12.501 1.00 0.36 H new ATOM 0 HG3 GLU A 54 11.514 0.721 -11.115 1.00 0.36 H new ATOM 804 N THR A 55 7.561 -2.397 -10.083 1.00 0.24 N ATOM 805 CA THR A 55 6.740 -2.415 -8.886 1.00 0.19 C ATOM 806 C THR A 55 5.264 -2.724 -9.042 1.00 0.27 C ATOM 807 O THR A 55 4.511 -1.995 -9.676 1.00 0.49 O ATOM 808 CB THR A 55 6.924 -1.086 -8.191 1.00 0.30 C ATOM 809 OG1 THR A 55 8.297 -0.944 -7.922 1.00 0.52 O ATOM 810 CG2 THR A 55 6.272 -1.011 -6.828 1.00 0.38 C ATOM 0 H THR A 55 7.106 -1.938 -10.873 1.00 0.24 H new ATOM 0 HA THR A 55 7.095 -3.268 -8.307 1.00 0.19 H new ATOM 0 HB THR A 55 6.486 -0.332 -8.845 1.00 0.30 H new ATOM 0 HG1 THR A 55 8.418 -0.404 -7.113 1.00 0.52 H new ATOM 0 HG21 THR A 55 6.449 -0.027 -6.394 1.00 0.38 H new ATOM 0 HG22 THR A 55 5.199 -1.176 -6.928 1.00 0.38 H new ATOM 0 HG23 THR A 55 6.698 -1.776 -6.178 1.00 0.38 H new ATOM 818 N GLY A 56 4.815 -3.714 -8.276 1.00 0.23 N ATOM 819 CA GLY A 56 3.425 -3.787 -7.910 1.00 0.43 C ATOM 820 C GLY A 56 3.229 -4.718 -6.728 1.00 0.26 C ATOM 821 O GLY A 56 4.179 -5.101 -6.041 1.00 0.23 O ATOM 0 H GLY A 56 5.396 -4.465 -7.905 1.00 0.23 H new ATOM 0 HA2 GLY A 56 3.057 -2.792 -7.660 1.00 0.43 H new ATOM 0 HA3 GLY A 56 2.839 -4.140 -8.758 1.00 0.43 H new ATOM 825 N THR A 57 1.961 -5.070 -6.536 1.00 0.28 N ATOM 826 CA THR A 57 1.396 -5.985 -5.559 1.00 0.23 C ATOM 827 C THR A 57 2.348 -7.132 -5.191 1.00 0.21 C ATOM 828 O THR A 57 2.511 -7.423 -4.012 1.00 0.27 O ATOM 829 CB THR A 57 -0.006 -6.411 -6.040 1.00 0.28 C ATOM 830 OG1 THR A 57 -0.558 -7.414 -5.222 1.00 0.54 O ATOM 831 CG2 THR A 57 -0.087 -6.813 -7.519 1.00 0.33 C ATOM 0 H THR A 57 1.229 -4.676 -7.127 1.00 0.28 H new ATOM 0 HA THR A 57 1.268 -5.479 -4.602 1.00 0.23 H new ATOM 0 HB THR A 57 -0.607 -5.506 -5.949 1.00 0.28 H new ATOM 0 HG1 THR A 57 -1.446 -7.657 -5.557 1.00 0.54 H new ATOM 0 HG21 THR A 57 -1.111 -7.096 -7.763 1.00 0.33 H new ATOM 0 HG22 THR A 57 0.215 -5.971 -8.142 1.00 0.33 H new ATOM 0 HG23 THR A 57 0.577 -7.657 -7.703 1.00 0.33 H new ATOM 839 N ALA A 58 3.026 -7.744 -6.167 1.00 0.23 N ATOM 840 CA ALA A 58 4.040 -8.764 -5.915 1.00 0.28 C ATOM 841 C ALA A 58 5.064 -8.337 -4.851 1.00 0.29 C ATOM 842 O ALA A 58 5.271 -9.032 -3.859 1.00 0.34 O ATOM 843 CB ALA A 58 4.748 -9.098 -7.233 1.00 0.33 C ATOM 0 H ALA A 58 2.884 -7.543 -7.157 1.00 0.23 H new ATOM 0 HA ALA A 58 3.536 -9.646 -5.519 1.00 0.28 H new ATOM 0 HB1 ALA A 58 5.508 -9.859 -7.055 1.00 0.33 H new ATOM 0 HB2 ALA A 58 4.020 -9.473 -7.952 1.00 0.33 H new ATOM 0 HB3 ALA A 58 5.221 -8.200 -7.630 1.00 0.33 H new ATOM 849 N ALA A 59 5.734 -7.204 -5.077 1.00 0.26 N ATOM 850 CA ALA A 59 6.743 -6.676 -4.166 1.00 0.28 C ATOM 851 C ALA A 59 6.055 -6.101 -2.936 1.00 0.26 C ATOM 852 O ALA A 59 6.557 -6.161 -1.813 1.00 0.28 O ATOM 853 CB ALA A 59 7.573 -5.606 -4.884 1.00 0.30 C ATOM 0 H ALA A 59 5.588 -6.626 -5.904 1.00 0.26 H new ATOM 0 HA ALA A 59 7.415 -7.473 -3.848 1.00 0.28 H new ATOM 0 HB1 ALA A 59 8.327 -5.212 -4.202 1.00 0.30 H new ATOM 0 HB2 ALA A 59 8.064 -6.047 -5.752 1.00 0.30 H new ATOM 0 HB3 ALA A 59 6.920 -4.796 -5.210 1.00 0.30 H new ATOM 859 N ILE A 60 4.903 -5.487 -3.189 1.00 0.25 N ATOM 860 CA ILE A 60 4.190 -4.728 -2.200 1.00 0.24 C ATOM 861 C ILE A 60 3.715 -5.639 -1.074 1.00 0.22 C ATOM 862 O ILE A 60 4.090 -5.386 0.062 1.00 0.25 O ATOM 863 CB ILE A 60 3.147 -3.852 -2.912 1.00 0.25 C ATOM 864 CG1 ILE A 60 3.791 -2.477 -3.128 1.00 0.36 C ATOM 865 CG2 ILE A 60 1.817 -3.726 -2.169 1.00 0.26 C ATOM 866 CD1 ILE A 60 3.181 -1.672 -4.273 1.00 0.51 C ATOM 0 H ILE A 60 4.444 -5.510 -4.100 1.00 0.25 H new ATOM 0 HA ILE A 60 4.823 -4.015 -1.671 1.00 0.24 H new ATOM 0 HB ILE A 60 2.880 -4.329 -3.855 1.00 0.25 H new ATOM 0 HG12 ILE A 60 3.706 -1.900 -2.207 1.00 0.36 H new ATOM 0 HG13 ILE A 60 4.855 -2.613 -3.321 1.00 0.36 H new ATOM 0 HG21 ILE A 60 1.140 -3.092 -2.741 1.00 0.26 H new ATOM 0 HG22 ILE A 60 1.373 -4.714 -2.048 1.00 0.26 H new ATOM 0 HG23 ILE A 60 1.989 -3.282 -1.188 1.00 0.26 H new ATOM 0 HD11 ILE A 60 3.694 -0.714 -4.358 1.00 0.51 H new ATOM 0 HD12 ILE A 60 3.290 -2.226 -5.206 1.00 0.51 H new ATOM 0 HD13 ILE A 60 2.123 -1.501 -4.074 1.00 0.51 H new ATOM 878 N GLN A 61 2.977 -6.717 -1.353 1.00 0.20 N ATOM 879 CA GLN A 61 2.590 -7.686 -0.327 1.00 0.23 C ATOM 880 C GLN A 61 3.796 -8.086 0.529 1.00 0.24 C ATOM 881 O GLN A 61 3.736 -8.010 1.754 1.00 0.26 O ATOM 882 CB GLN A 61 1.971 -8.943 -0.953 1.00 0.25 C ATOM 883 CG GLN A 61 0.441 -8.988 -0.923 1.00 0.29 C ATOM 884 CD GLN A 61 -0.226 -8.317 -2.113 1.00 0.38 C ATOM 885 OE1 GLN A 61 -0.025 -7.018 -2.289 1.00 0.77 O flip ATOM 886 NE2 GLN A 61 -0.932 -8.972 -2.871 1.00 0.30 N flip ATOM 0 H GLN A 61 2.634 -6.940 -2.287 1.00 0.20 H new ATOM 0 HA GLN A 61 1.844 -7.205 0.306 1.00 0.23 H new ATOM 0 HB2 GLN A 61 2.302 -9.017 -1.989 1.00 0.25 H new ATOM 0 HB3 GLN A 61 2.357 -9.819 -0.432 1.00 0.25 H new ATOM 0 HG2 GLN A 61 0.120 -10.029 -0.880 1.00 0.29 H new ATOM 0 HG3 GLN A 61 0.093 -8.509 -0.008 1.00 0.29 H new ATOM 0 HE21 GLN A 61 -1.067 -9.970 -2.708 1.00 0.30 H new ATOM 0 HE22 GLN A 61 -1.385 -8.519 -3.665 1.00 0.30 H new ATOM 895 N GLU A 62 4.889 -8.489 -0.123 1.00 0.25 N ATOM 896 CA GLU A 62 6.156 -8.781 0.536 1.00 0.25 C ATOM 897 C GLU A 62 6.530 -7.749 1.592 1.00 0.25 C ATOM 898 O GLU A 62 6.813 -8.083 2.743 1.00 0.30 O ATOM 899 CB GLU A 62 7.269 -8.918 -0.521 1.00 0.27 C ATOM 900 CG GLU A 62 8.208 -10.102 -0.274 1.00 0.37 C ATOM 901 CD GLU A 62 9.128 -9.849 0.924 1.00 1.15 C ATOM 902 OE1 GLU A 62 9.610 -8.699 1.034 1.00 2.26 O ATOM 903 OE2 GLU A 62 9.347 -10.773 1.734 1.00 1.88 O ATOM 0 H GLU A 62 4.916 -8.622 -1.134 1.00 0.25 H new ATOM 0 HA GLU A 62 6.038 -9.725 1.068 1.00 0.25 H new ATOM 0 HB2 GLU A 62 6.813 -9.026 -1.505 1.00 0.27 H new ATOM 0 HB3 GLU A 62 7.855 -7.999 -0.541 1.00 0.27 H new ATOM 0 HG2 GLU A 62 7.620 -11.003 -0.099 1.00 0.37 H new ATOM 0 HG3 GLU A 62 8.810 -10.282 -1.165 1.00 0.37 H new ATOM 910 N LYS A 63 6.553 -6.475 1.207 1.00 0.24 N ATOM 911 CA LYS A 63 6.900 -5.450 2.155 1.00 0.24 C ATOM 912 C LYS A 63 5.793 -5.274 3.197 1.00 0.24 C ATOM 913 O LYS A 63 6.109 -5.220 4.381 1.00 0.30 O ATOM 914 CB LYS A 63 7.283 -4.170 1.412 1.00 0.25 C ATOM 915 CG LYS A 63 8.793 -3.921 1.523 1.00 0.37 C ATOM 916 CD LYS A 63 9.586 -4.934 0.673 1.00 0.57 C ATOM 917 CE LYS A 63 10.778 -5.551 1.408 1.00 0.91 C ATOM 918 NZ LYS A 63 10.348 -6.597 2.353 1.00 2.16 N ATOM 0 H LYS A 63 6.339 -6.145 0.266 1.00 0.24 H new ATOM 0 HA LYS A 63 7.780 -5.745 2.727 1.00 0.24 H new ATOM 0 HB2 LYS A 63 6.997 -4.251 0.363 1.00 0.25 H new ATOM 0 HB3 LYS A 63 6.736 -3.323 1.827 1.00 0.25 H new ATOM 0 HG2 LYS A 63 9.023 -2.907 1.195 1.00 0.37 H new ATOM 0 HG3 LYS A 63 9.102 -3.996 2.566 1.00 0.37 H new ATOM 0 HD2 LYS A 63 8.915 -5.731 0.353 1.00 0.57 H new ATOM 0 HD3 LYS A 63 9.944 -4.437 -0.229 1.00 0.57 H new ATOM 0 HE2 LYS A 63 11.472 -5.977 0.684 1.00 0.91 H new ATOM 0 HE3 LYS A 63 11.317 -4.772 1.947 1.00 0.91 H new ATOM 0 HZ1 LYS A 63 11.178 -7.131 2.681 1.00 2.16 H new ATOM 0 HZ2 LYS A 63 9.876 -6.156 3.168 1.00 2.16 H new ATOM 0 HZ3 LYS A 63 9.686 -7.244 1.878 1.00 2.16 H new ATOM 932 N ILE A 64 4.523 -5.215 2.792 1.00 0.21 N ATOM 933 CA ILE A 64 3.379 -5.048 3.677 1.00 0.22 C ATOM 934 C ILE A 64 3.443 -6.062 4.833 1.00 0.23 C ATOM 935 O ILE A 64 3.296 -5.698 6.002 1.00 0.25 O ATOM 936 CB ILE A 64 2.072 -5.218 2.883 1.00 0.26 C ATOM 937 CG1 ILE A 64 1.803 -4.117 1.853 1.00 0.30 C ATOM 938 CG2 ILE A 64 0.886 -5.307 3.839 1.00 0.34 C ATOM 939 CD1 ILE A 64 1.362 -2.791 2.459 1.00 0.42 C ATOM 0 H ILE A 64 4.259 -5.285 1.809 1.00 0.21 H new ATOM 0 HA ILE A 64 3.404 -4.044 4.100 1.00 0.22 H new ATOM 0 HB ILE A 64 2.196 -6.143 2.319 1.00 0.26 H new ATOM 0 HG12 ILE A 64 2.708 -3.953 1.268 1.00 0.30 H new ATOM 0 HG13 ILE A 64 1.034 -4.462 1.162 1.00 0.30 H new ATOM 0 HG21 ILE A 64 -0.034 -5.427 3.267 1.00 0.34 H new ATOM 0 HG22 ILE A 64 1.016 -6.163 4.501 1.00 0.34 H new ATOM 0 HG23 ILE A 64 0.828 -4.395 4.432 1.00 0.34 H new ATOM 0 HD11 ILE A 64 1.192 -2.066 1.663 1.00 0.42 H new ATOM 0 HD12 ILE A 64 0.439 -2.937 3.020 1.00 0.42 H new ATOM 0 HD13 ILE A 64 2.139 -2.420 3.128 1.00 0.42 H new ATOM 951 N GLU A 65 3.700 -7.333 4.503 1.00 0.23 N ATOM 952 CA GLU A 65 3.905 -8.377 5.493 1.00 0.26 C ATOM 953 C GLU A 65 4.955 -7.932 6.516 1.00 0.30 C ATOM 954 O GLU A 65 4.751 -8.023 7.725 1.00 0.36 O ATOM 955 CB GLU A 65 4.319 -9.657 4.757 1.00 0.28 C ATOM 956 CG GLU A 65 3.105 -10.432 4.222 1.00 0.28 C ATOM 957 CD GLU A 65 2.495 -11.381 5.252 1.00 0.34 C ATOM 958 OE1 GLU A 65 2.799 -11.211 6.453 1.00 1.26 O ATOM 959 OE2 GLU A 65 1.744 -12.276 4.811 1.00 1.53 O ATOM 0 H GLU A 65 3.770 -7.659 3.539 1.00 0.23 H new ATOM 0 HA GLU A 65 2.988 -8.573 6.049 1.00 0.26 H new ATOM 0 HB2 GLU A 65 4.980 -9.401 3.929 1.00 0.28 H new ATOM 0 HB3 GLU A 65 4.888 -10.296 5.433 1.00 0.28 H new ATOM 0 HG2 GLU A 65 2.344 -9.723 3.896 1.00 0.28 H new ATOM 0 HG3 GLU A 65 3.405 -11.004 3.344 1.00 0.28 H new ATOM 966 N LYS A 66 6.083 -7.405 6.038 1.00 0.31 N ATOM 967 CA LYS A 66 7.198 -6.994 6.872 1.00 0.37 C ATOM 968 C LYS A 66 6.894 -5.723 7.668 1.00 0.38 C ATOM 969 O LYS A 66 7.368 -5.581 8.792 1.00 0.43 O ATOM 970 CB LYS A 66 8.451 -6.855 6.002 1.00 0.47 C ATOM 971 CG LYS A 66 9.687 -7.478 6.675 1.00 0.73 C ATOM 972 CD LYS A 66 9.643 -9.022 6.700 1.00 1.81 C ATOM 973 CE LYS A 66 9.969 -9.696 5.353 1.00 2.52 C ATOM 974 NZ LYS A 66 11.417 -9.924 5.162 1.00 3.44 N ATOM 0 H LYS A 66 6.244 -7.252 5.042 1.00 0.31 H new ATOM 0 HA LYS A 66 7.377 -7.764 7.623 1.00 0.37 H new ATOM 0 HB2 LYS A 66 8.280 -7.337 5.039 1.00 0.47 H new ATOM 0 HB3 LYS A 66 8.639 -5.800 5.802 1.00 0.47 H new ATOM 0 HG2 LYS A 66 10.584 -7.154 6.148 1.00 0.73 H new ATOM 0 HG3 LYS A 66 9.765 -7.105 7.696 1.00 0.73 H new ATOM 0 HD2 LYS A 66 10.348 -9.380 7.450 1.00 1.81 H new ATOM 0 HD3 LYS A 66 8.650 -9.339 7.019 1.00 1.81 H new ATOM 0 HE2 LYS A 66 9.445 -10.650 5.293 1.00 2.52 H new ATOM 0 HE3 LYS A 66 9.593 -9.074 4.540 1.00 2.52 H new ATOM 0 HZ1 LYS A 66 11.578 -10.379 4.241 1.00 3.44 H new ATOM 0 HZ2 LYS A 66 11.919 -9.013 5.191 1.00 3.44 H new ATOM 0 HZ3 LYS A 66 11.774 -10.540 5.920 1.00 3.44 H new ATOM 988 N LEU A 67 6.096 -4.809 7.107 1.00 0.34 N ATOM 989 CA LEU A 67 5.504 -3.713 7.855 1.00 0.36 C ATOM 990 C LEU A 67 4.704 -4.251 9.049 1.00 0.38 C ATOM 991 O LEU A 67 4.497 -3.521 10.017 1.00 0.40 O ATOM 992 CB LEU A 67 4.626 -2.858 6.921 1.00 0.32 C ATOM 993 CG LEU A 67 5.346 -1.744 6.153 1.00 0.34 C ATOM 994 CD1 LEU A 67 5.886 -0.675 7.103 1.00 0.86 C ATOM 995 CD2 LEU A 67 6.456 -2.211 5.210 1.00 0.67 C ATOM 0 H LEU A 67 5.846 -4.815 6.118 1.00 0.34 H new ATOM 0 HA LEU A 67 6.295 -3.077 8.252 1.00 0.36 H new ATOM 0 HB2 LEU A 67 4.148 -3.520 6.198 1.00 0.32 H new ATOM 0 HB3 LEU A 67 3.831 -2.407 7.515 1.00 0.32 H new ATOM 0 HG LEU A 67 4.573 -1.322 5.511 1.00 0.34 H new ATOM 0 HD11 LEU A 67 6.391 0.101 6.528 1.00 0.86 H new ATOM 0 HD12 LEU A 67 5.060 -0.234 7.661 1.00 0.86 H new ATOM 0 HD13 LEU A 67 6.592 -1.129 7.798 1.00 0.86 H new ATOM 0 HD21 LEU A 67 6.901 -1.347 4.716 1.00 0.67 H new ATOM 0 HD22 LEU A 67 7.221 -2.737 5.781 1.00 0.67 H new ATOM 0 HD23 LEU A 67 6.038 -2.882 4.460 1.00 0.67 H new ATOM 1007 N GLY A 68 4.267 -5.514 8.995 1.00 0.38 N ATOM 1008 CA GLY A 68 3.585 -6.191 10.082 1.00 0.39 C ATOM 1009 C GLY A 68 2.078 -6.110 9.889 1.00 0.32 C ATOM 1010 O GLY A 68 1.340 -6.065 10.872 1.00 0.33 O ATOM 0 H GLY A 68 4.385 -6.101 8.169 1.00 0.38 H new ATOM 0 HA2 GLY A 68 3.898 -7.234 10.124 1.00 0.39 H new ATOM 0 HA3 GLY A 68 3.862 -5.737 11.033 1.00 0.39 H new ATOM 1014 N TYR A 69 1.618 -6.071 8.633 1.00 0.28 N ATOM 1015 CA TYR A 69 0.196 -6.025 8.322 1.00 0.28 C ATOM 1016 C TYR A 69 -0.052 -6.975 7.165 1.00 0.25 C ATOM 1017 O TYR A 69 0.888 -7.356 6.475 1.00 0.26 O ATOM 1018 CB TYR A 69 -0.226 -4.598 7.951 1.00 0.36 C ATOM 1019 CG TYR A 69 -0.007 -3.588 9.058 1.00 0.37 C ATOM 1020 CD1 TYR A 69 1.285 -3.095 9.296 1.00 2.11 C ATOM 1021 CD2 TYR A 69 -1.080 -3.140 9.850 1.00 1.78 C ATOM 1022 CE1 TYR A 69 1.517 -2.182 10.336 1.00 2.12 C ATOM 1023 CE2 TYR A 69 -0.859 -2.181 10.854 1.00 1.79 C ATOM 1024 CZ TYR A 69 0.440 -1.710 11.103 1.00 0.45 C ATOM 1025 OH TYR A 69 0.642 -0.752 12.051 1.00 0.55 O ATOM 0 H TYR A 69 2.223 -6.071 7.812 1.00 0.28 H new ATOM 0 HA TYR A 69 -0.393 -6.324 9.189 1.00 0.28 H new ATOM 0 HB2 TYR A 69 0.331 -4.282 7.069 1.00 0.36 H new ATOM 0 HB3 TYR A 69 -1.281 -4.601 7.678 1.00 0.36 H new ATOM 0 HD1 TYR A 69 2.106 -3.420 8.675 1.00 2.11 H new ATOM 0 HD2 TYR A 69 -2.073 -3.533 9.687 1.00 1.78 H new ATOM 0 HE1 TYR A 69 2.521 -1.843 10.546 1.00 2.12 H new ATOM 0 HE2 TYR A 69 -1.689 -1.806 11.434 1.00 1.79 H new ATOM 0 HH TYR A 69 -0.209 -0.540 12.488 1.00 0.55 H new ATOM 1035 N HIS A 70 -1.312 -7.340 6.939 1.00 0.31 N ATOM 1036 CA HIS A 70 -1.698 -8.141 5.793 1.00 0.31 C ATOM 1037 C HIS A 70 -2.663 -7.299 4.961 1.00 0.28 C ATOM 1038 O HIS A 70 -3.617 -6.736 5.498 1.00 0.29 O ATOM 1039 CB HIS A 70 -2.264 -9.497 6.256 1.00 0.46 C ATOM 1040 CG HIS A 70 -3.586 -9.876 5.642 1.00 1.50 C ATOM 1041 ND1 HIS A 70 -3.870 -9.940 4.296 1.00 3.08 N ATOM 1042 CD2 HIS A 70 -4.767 -10.016 6.319 1.00 1.86 C ATOM 1043 CE1 HIS A 70 -5.193 -10.099 4.177 1.00 3.91 C ATOM 1044 NE2 HIS A 70 -5.790 -10.146 5.379 1.00 3.13 N ATOM 0 H HIS A 70 -2.090 -7.086 7.548 1.00 0.31 H new ATOM 0 HA HIS A 70 -0.849 -8.400 5.161 1.00 0.31 H new ATOM 0 HB2 HIS A 70 -1.537 -10.275 6.026 1.00 0.46 H new ATOM 0 HB3 HIS A 70 -2.376 -9.476 7.340 1.00 0.46 H new ATOM 0 HD1 HIS A 70 -3.197 -9.878 3.532 1.00 3.08 H new ATOM 0 HD2 HIS A 70 -4.886 -10.024 7.392 1.00 1.86 H new ATOM 0 HE1 HIS A 70 -5.714 -10.179 3.235 1.00 3.91 H new ATOM 1052 N VAL A 71 -2.404 -7.224 3.654 1.00 0.35 N ATOM 1053 CA VAL A 71 -3.315 -6.615 2.679 1.00 0.36 C ATOM 1054 C VAL A 71 -4.136 -7.688 1.942 1.00 0.39 C ATOM 1055 O VAL A 71 -3.627 -8.794 1.746 1.00 0.48 O ATOM 1056 CB VAL A 71 -2.514 -5.679 1.758 1.00 0.38 C ATOM 1057 CG1 VAL A 71 -1.502 -6.413 0.872 1.00 0.45 C ATOM 1058 CG2 VAL A 71 -3.408 -4.794 0.896 1.00 0.46 C ATOM 0 H VAL A 71 -1.547 -7.588 3.237 1.00 0.35 H new ATOM 0 HA VAL A 71 -4.059 -5.999 3.184 1.00 0.36 H new ATOM 0 HB VAL A 71 -1.953 -5.042 2.442 1.00 0.38 H new ATOM 0 HG11 VAL A 71 -0.973 -5.692 0.249 1.00 0.45 H new ATOM 0 HG12 VAL A 71 -0.786 -6.944 1.500 1.00 0.45 H new ATOM 0 HG13 VAL A 71 -2.026 -7.127 0.236 1.00 0.45 H new ATOM 0 HG21 VAL A 71 -2.789 -4.155 0.267 1.00 0.46 H new ATOM 0 HG22 VAL A 71 -4.041 -5.420 0.267 1.00 0.46 H new ATOM 0 HG23 VAL A 71 -4.034 -4.174 1.538 1.00 0.46 H new ATOM 1068 N VAL A 72 -5.393 -7.391 1.568 1.00 0.37 N ATOM 1069 CA VAL A 72 -6.218 -8.248 0.697 1.00 0.41 C ATOM 1070 C VAL A 72 -6.251 -7.669 -0.713 1.00 0.49 C ATOM 1071 O VAL A 72 -6.231 -6.455 -0.884 1.00 0.86 O ATOM 1072 CB VAL A 72 -7.688 -8.397 1.161 1.00 0.59 C ATOM 1073 CG1 VAL A 72 -7.975 -9.547 2.123 1.00 0.95 C ATOM 1074 CG2 VAL A 72 -8.267 -7.119 1.753 1.00 0.86 C ATOM 0 H VAL A 72 -5.870 -6.540 1.865 1.00 0.37 H new ATOM 0 HA VAL A 72 -5.750 -9.232 0.736 1.00 0.41 H new ATOM 0 HB VAL A 72 -8.186 -8.635 0.221 1.00 0.59 H new ATOM 0 HG11 VAL A 72 -9.035 -9.552 2.378 1.00 0.95 H new ATOM 0 HG12 VAL A 72 -7.711 -10.492 1.649 1.00 0.95 H new ATOM 0 HG13 VAL A 72 -7.384 -9.419 3.030 1.00 0.95 H new ATOM 0 HG21 VAL A 72 -9.299 -7.294 2.057 1.00 0.86 H new ATOM 0 HG22 VAL A 72 -7.679 -6.821 2.621 1.00 0.86 H new ATOM 0 HG23 VAL A 72 -8.239 -6.326 1.005 1.00 0.86 H new