USER MOD reduce.3.24.130724 H: found=0, std=0, add=471, rem=0, adj=16 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 81:sc= 1.15 USER MOD Set 1.2: A 61 GLN : amide:sc= -0.213 K(o=0.94,f=-0.42) USER MOD Set 2.1: A 5 GLN :FLIP amide:sc= 0.999 F(o=-1.4,f=2.2) USER MOD Set 2.2: A 35 THR OG1 : rot -155:sc= 1.18 USER MOD Single : A 6 LYS NZ :NH3+ -167:sc= 0.855 (180deg=0.356) USER MOD Single : A 10 MET CE :methyl 164:sc= 0 (180deg=-0.212) USER MOD Single : A 11 GLN :FLIP amide:sc= -0.107 F(o=-2.5,f=-0.11) 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+ 163:sc= 1.22 (180deg=0.98) USER MOD Single : A 31 MET CE :methyl 131:sc= -0.05 (180deg=-1.08) USER MOD Single : A 38 ASN : amide:sc= 0.0901 X(o=0.09,f=0) USER MOD Single : A 40 ASN : amide:sc= -0.219 K(o=-0.22,f=-2.8!) USER MOD Single : A 43 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc=-9.37e-05 USER MOD Single : A 47 ASN : amide:sc= -0.347 K(o=-0.35,f=-1.9!) USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot -160:sc= -0.885 USER MOD Single : A 63 LYS NZ :NH3+ 165:sc= 1.17 (180deg=1.07) USER MOD Single : A 66 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0281) USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 HIS : no HD1:sc= -0.0939 K(o=-0.094,f=-1) USER MOD ----------------------------------------------------------------- ATOM 65 N GLN A 5 2.392 3.613 -15.795 1.00 0.31 N ATOM 66 CA GLN A 5 2.017 3.315 -14.421 1.00 0.29 C ATOM 67 C GLN A 5 0.505 3.229 -14.236 1.00 0.34 C ATOM 68 O GLN A 5 -0.256 3.589 -15.134 1.00 0.43 O ATOM 69 CB GLN A 5 2.644 4.361 -13.490 1.00 0.28 C ATOM 70 CG GLN A 5 2.164 5.804 -13.722 1.00 0.27 C ATOM 71 CD GLN A 5 2.820 6.801 -12.765 1.00 0.38 C ATOM 72 OE1 GLN A 5 3.568 6.312 -11.781 1.00 0.77 O flip ATOM 73 NE2 GLN A 5 2.636 8.006 -12.899 1.00 0.40 N flip ATOM 0 HA GLN A 5 2.403 2.328 -14.164 1.00 0.29 H new ATOM 0 HB2 GLN A 5 2.429 4.083 -12.458 1.00 0.28 H new ATOM 0 HB3 GLN A 5 3.727 4.330 -13.609 1.00 0.28 H new ATOM 0 HG2 GLN A 5 2.381 6.095 -14.750 1.00 0.27 H new ATOM 0 HG3 GLN A 5 1.082 5.847 -13.601 1.00 0.27 H new ATOM 0 HE21 GLN A 5 2.057 8.351 -13.664 1.00 0.40 H new ATOM 0 HE22 GLN A 5 3.062 8.663 -12.245 1.00 0.40 H new ATOM 82 N LYS A 6 0.062 2.800 -13.049 1.00 0.32 N ATOM 83 CA LYS A 6 -1.341 2.891 -12.676 1.00 0.35 C ATOM 84 C LYS A 6 -1.517 3.056 -11.172 1.00 0.33 C ATOM 85 O LYS A 6 -0.615 2.792 -10.377 1.00 0.33 O ATOM 86 CB LYS A 6 -2.141 1.666 -13.167 1.00 0.50 C ATOM 87 CG LYS A 6 -2.920 1.952 -14.458 1.00 0.68 C ATOM 88 CD LYS A 6 -4.206 1.112 -14.585 1.00 1.17 C ATOM 89 CE LYS A 6 -5.413 1.672 -13.799 1.00 1.87 C ATOM 90 NZ LYS A 6 -5.565 1.133 -12.428 1.00 3.21 N ATOM 0 H LYS A 6 0.661 2.387 -12.334 1.00 0.32 H new ATOM 0 HA LYS A 6 -1.734 3.781 -13.167 1.00 0.35 H new ATOM 0 HB2 LYS A 6 -1.458 0.834 -13.336 1.00 0.50 H new ATOM 0 HB3 LYS A 6 -2.837 1.354 -12.388 1.00 0.50 H new ATOM 0 HG2 LYS A 6 -3.179 3.010 -14.492 1.00 0.68 H new ATOM 0 HG3 LYS A 6 -2.277 1.753 -15.315 1.00 0.68 H new ATOM 0 HD2 LYS A 6 -4.476 1.039 -15.639 1.00 1.17 H new ATOM 0 HD3 LYS A 6 -4.000 0.099 -14.238 1.00 1.17 H new ATOM 0 HE2 LYS A 6 -5.319 2.756 -13.740 1.00 1.87 H new ATOM 0 HE3 LYS A 6 -6.323 1.461 -14.360 1.00 1.87 H new ATOM 0 HZ1 LYS A 6 -6.504 1.385 -12.058 1.00 3.21 H new ATOM 0 HZ2 LYS A 6 -5.468 0.098 -12.449 1.00 3.21 H new ATOM 0 HZ3 LYS A 6 -4.830 1.537 -11.813 1.00 3.21 H new ATOM 104 N GLU A 7 -2.749 3.439 -10.833 1.00 0.36 N ATOM 105 CA GLU A 7 -3.328 3.439 -9.508 1.00 0.40 C ATOM 106 C GLU A 7 -3.820 2.021 -9.215 1.00 0.39 C ATOM 107 O GLU A 7 -4.355 1.360 -10.113 1.00 0.62 O ATOM 108 CB GLU A 7 -4.502 4.441 -9.485 1.00 0.53 C ATOM 109 CG GLU A 7 -5.422 4.334 -10.716 1.00 0.65 C ATOM 110 CD GLU A 7 -6.704 5.133 -10.550 1.00 1.15 C ATOM 111 OE1 GLU A 7 -6.586 6.345 -10.278 1.00 1.66 O ATOM 112 OE2 GLU A 7 -7.768 4.503 -10.730 1.00 2.28 O ATOM 0 H GLU A 7 -3.407 3.780 -11.534 1.00 0.36 H new ATOM 0 HA GLU A 7 -2.601 3.735 -8.752 1.00 0.40 H new ATOM 0 HB2 GLU A 7 -5.093 4.277 -8.584 1.00 0.53 H new ATOM 0 HB3 GLU A 7 -4.104 5.454 -9.425 1.00 0.53 H new ATOM 0 HG2 GLU A 7 -4.888 4.688 -11.598 1.00 0.65 H new ATOM 0 HG3 GLU A 7 -5.669 3.287 -10.892 1.00 0.65 H new ATOM 119 N ILE A 8 -3.644 1.563 -7.978 1.00 0.38 N ATOM 120 CA ILE A 8 -4.317 0.405 -7.413 1.00 0.36 C ATOM 121 C ILE A 8 -5.041 0.905 -6.168 1.00 0.36 C ATOM 122 O ILE A 8 -4.572 1.852 -5.539 1.00 0.39 O ATOM 123 CB ILE A 8 -3.298 -0.719 -7.110 1.00 0.36 C ATOM 124 CG1 ILE A 8 -3.639 -2.013 -7.863 1.00 0.74 C ATOM 125 CG2 ILE A 8 -3.141 -1.049 -5.617 1.00 0.70 C ATOM 126 CD1 ILE A 8 -3.405 -1.881 -9.371 1.00 1.57 C ATOM 0 H ILE A 8 -3.004 2.008 -7.320 1.00 0.38 H new ATOM 0 HA ILE A 8 -5.034 -0.036 -8.105 1.00 0.36 H new ATOM 0 HB ILE A 8 -2.347 -0.315 -7.458 1.00 0.36 H new ATOM 0 HG12 ILE A 8 -3.032 -2.830 -7.473 1.00 0.74 H new ATOM 0 HG13 ILE A 8 -4.681 -2.275 -7.680 1.00 0.74 H new ATOM 0 HG21 ILE A 8 -2.408 -1.847 -5.496 1.00 0.70 H new ATOM 0 HG22 ILE A 8 -2.803 -0.162 -5.082 1.00 0.70 H new ATOM 0 HG23 ILE A 8 -4.100 -1.373 -5.213 1.00 0.70 H new ATOM 0 HD11 ILE A 8 -3.659 -2.820 -9.862 1.00 1.57 H new ATOM 0 HD12 ILE A 8 -4.032 -1.082 -9.768 1.00 1.57 H new ATOM 0 HD13 ILE A 8 -2.357 -1.646 -9.557 1.00 1.57 H new ATOM 138 N ALA A 9 -6.156 0.257 -5.819 1.00 0.37 N ATOM 139 CA ALA A 9 -6.948 0.527 -4.627 1.00 0.41 C ATOM 140 C ALA A 9 -7.395 -0.810 -4.047 1.00 0.42 C ATOM 141 O ALA A 9 -7.908 -1.643 -4.792 1.00 0.46 O ATOM 142 CB ALA A 9 -8.150 1.408 -4.973 1.00 0.46 C ATOM 0 H ALA A 9 -6.542 -0.499 -6.385 1.00 0.37 H new ATOM 0 HA ALA A 9 -6.354 1.067 -3.890 1.00 0.41 H new ATOM 0 HB1 ALA A 9 -8.732 1.600 -4.071 1.00 0.46 H new ATOM 0 HB2 ALA A 9 -7.801 2.353 -5.388 1.00 0.46 H new ATOM 0 HB3 ALA A 9 -8.775 0.899 -5.706 1.00 0.46 H new ATOM 148 N MET A 10 -7.158 -1.038 -2.751 1.00 0.42 N ATOM 149 CA MET A 10 -7.386 -2.333 -2.117 1.00 0.40 C ATOM 150 C MET A 10 -7.609 -2.154 -0.606 1.00 0.43 C ATOM 151 O MET A 10 -7.502 -1.034 -0.104 1.00 0.60 O ATOM 152 CB MET A 10 -6.207 -3.249 -2.451 1.00 0.42 C ATOM 153 CG MET A 10 -4.893 -2.677 -1.916 1.00 0.48 C ATOM 154 SD MET A 10 -3.387 -3.424 -2.586 1.00 1.02 S ATOM 155 CE MET A 10 -2.179 -2.153 -2.151 1.00 0.76 C ATOM 0 H MET A 10 -6.802 -0.326 -2.114 1.00 0.42 H new ATOM 0 HA MET A 10 -8.292 -2.802 -2.500 1.00 0.40 H new ATOM 0 HB2 MET A 10 -6.378 -4.237 -2.023 1.00 0.42 H new ATOM 0 HB3 MET A 10 -6.138 -3.378 -3.531 1.00 0.42 H new ATOM 0 HG2 MET A 10 -4.871 -1.607 -2.125 1.00 0.48 H new ATOM 0 HG3 MET A 10 -4.882 -2.790 -0.832 1.00 0.48 H new ATOM 0 HE1 MET A 10 -1.173 -2.565 -2.230 1.00 0.76 H new ATOM 0 HE2 MET A 10 -2.279 -1.308 -2.832 1.00 0.76 H new ATOM 0 HE3 MET A 10 -2.355 -1.818 -1.129 1.00 0.76 H new ATOM 165 N GLN A 11 -7.972 -3.223 0.119 1.00 0.35 N ATOM 166 CA GLN A 11 -8.288 -3.173 1.548 1.00 0.32 C ATOM 167 C GLN A 11 -7.103 -3.705 2.347 1.00 0.32 C ATOM 168 O GLN A 11 -6.344 -4.535 1.845 1.00 0.40 O ATOM 169 CB GLN A 11 -9.579 -3.926 1.942 1.00 0.33 C ATOM 170 CG GLN A 11 -10.770 -3.884 0.975 1.00 0.40 C ATOM 171 CD GLN A 11 -10.678 -4.938 -0.128 1.00 0.78 C ATOM 172 OE1 GLN A 11 -10.012 -4.591 -1.220 1.00 1.83 O flip ATOM 173 NE2 GLN A 11 -11.200 -6.039 0.001 1.00 0.70 N flip ATOM 0 H GLN A 11 -8.054 -4.158 -0.280 1.00 0.35 H new ATOM 0 HA GLN A 11 -8.478 -2.126 1.785 1.00 0.32 H new ATOM 0 HB2 GLN A 11 -9.318 -4.972 2.102 1.00 0.33 H new ATOM 0 HB3 GLN A 11 -9.915 -3.531 2.901 1.00 0.33 H new ATOM 0 HG2 GLN A 11 -11.693 -4.032 1.536 1.00 0.40 H new ATOM 0 HG3 GLN A 11 -10.828 -2.895 0.521 1.00 0.40 H new ATOM 0 HE21 GLN A 11 -11.704 -6.267 0.858 1.00 0.70 H new ATOM 0 HE22 GLN A 11 -11.130 -6.727 -0.748 1.00 0.70 H new ATOM 182 N VAL A 12 -6.951 -3.237 3.588 1.00 0.34 N ATOM 183 CA VAL A 12 -5.883 -3.667 4.484 1.00 0.34 C ATOM 184 C VAL A 12 -6.477 -4.398 5.684 1.00 0.43 C ATOM 185 O VAL A 12 -7.671 -4.287 5.948 1.00 0.75 O ATOM 186 CB VAL A 12 -4.991 -2.479 4.895 1.00 0.38 C ATOM 187 CG1 VAL A 12 -3.571 -2.942 5.244 1.00 0.37 C ATOM 188 CG2 VAL A 12 -4.858 -1.467 3.757 1.00 0.43 C ATOM 0 H VAL A 12 -7.574 -2.542 4.000 1.00 0.34 H new ATOM 0 HA VAL A 12 -5.234 -4.368 3.959 1.00 0.34 H new ATOM 0 HB VAL A 12 -5.471 -2.025 5.762 1.00 0.38 H new ATOM 0 HG11 VAL A 12 -2.967 -2.081 5.530 1.00 0.37 H new ATOM 0 HG12 VAL A 12 -3.612 -3.648 6.074 1.00 0.37 H new ATOM 0 HG13 VAL A 12 -3.123 -3.427 4.377 1.00 0.37 H new ATOM 0 HG21 VAL A 12 -4.223 -0.641 4.077 1.00 0.43 H new ATOM 0 HG22 VAL A 12 -4.412 -1.952 2.889 1.00 0.43 H new ATOM 0 HG23 VAL A 12 -5.844 -1.085 3.492 1.00 0.43 H new ATOM 198 N SER A 13 -5.644 -5.150 6.405 1.00 0.34 N ATOM 199 CA SER A 13 -5.990 -5.846 7.629 1.00 0.45 C ATOM 200 C SER A 13 -4.951 -5.499 8.697 1.00 0.57 C ATOM 201 O SER A 13 -3.753 -5.675 8.463 1.00 0.79 O ATOM 202 CB SER A 13 -6.007 -7.351 7.348 1.00 0.67 C ATOM 203 OG SER A 13 -6.744 -8.026 8.348 1.00 0.82 O ATOM 0 H SER A 13 -4.671 -5.292 6.134 1.00 0.34 H new ATOM 0 HA SER A 13 -6.975 -5.546 7.987 1.00 0.45 H new ATOM 0 HB2 SER A 13 -6.449 -7.541 6.370 1.00 0.67 H new ATOM 0 HB3 SER A 13 -4.987 -7.734 7.317 1.00 0.67 H new ATOM 0 HG SER A 13 -6.750 -8.987 8.157 1.00 0.82 H new ATOM 299 N ALA A 22 -1.328 4.847 7.471 1.00 0.40 N ATOM 300 CA ALA A 22 -0.449 5.836 6.885 1.00 0.34 C ATOM 301 C ALA A 22 1.003 5.352 6.930 1.00 0.34 C ATOM 302 O ALA A 22 1.675 5.376 5.903 1.00 0.34 O ATOM 303 CB ALA A 22 -0.628 7.161 7.626 1.00 0.35 C ATOM 0 HA ALA A 22 -0.704 5.987 5.836 1.00 0.34 H new ATOM 0 HB1 ALA A 22 0.031 7.913 7.191 1.00 0.35 H new ATOM 0 HB2 ALA A 22 -1.663 7.491 7.537 1.00 0.35 H new ATOM 0 HB3 ALA A 22 -0.379 7.026 8.679 1.00 0.35 H new ATOM 309 N ARG A 23 1.492 4.906 8.096 1.00 0.38 N ATOM 310 CA ARG A 23 2.819 4.308 8.220 1.00 0.39 C ATOM 311 C ARG A 23 3.003 3.151 7.236 1.00 0.35 C ATOM 312 O ARG A 23 4.041 3.093 6.575 1.00 0.39 O ATOM 313 CB ARG A 23 3.110 3.876 9.666 1.00 0.48 C ATOM 314 CG ARG A 23 3.505 5.081 10.526 1.00 0.62 C ATOM 315 CD ARG A 23 5.022 5.303 10.465 1.00 1.13 C ATOM 316 NE ARG A 23 5.384 6.651 10.929 1.00 1.90 N ATOM 317 CZ ARG A 23 6.623 7.055 11.256 1.00 2.72 C ATOM 318 NH1 ARG A 23 7.632 6.176 11.279 1.00 3.12 N ATOM 319 NH2 ARG A 23 6.847 8.341 11.549 1.00 3.65 N ATOM 0 H ARG A 23 0.976 4.952 8.975 1.00 0.38 H new ATOM 0 HA ARG A 23 3.550 5.074 7.960 1.00 0.39 H new ATOM 0 HB2 ARG A 23 2.229 3.394 10.090 1.00 0.48 H new ATOM 0 HB3 ARG A 23 3.913 3.138 9.675 1.00 0.48 H new ATOM 0 HG2 ARG A 23 2.986 5.973 10.175 1.00 0.62 H new ATOM 0 HG3 ARG A 23 3.196 4.917 11.558 1.00 0.62 H new ATOM 0 HD2 ARG A 23 5.526 4.557 11.080 1.00 1.13 H new ATOM 0 HD3 ARG A 23 5.371 5.162 9.442 1.00 1.13 H new ATOM 0 HE ARG A 23 4.632 7.336 11.009 1.00 1.90 H new ATOM 0 HH11 ARG A 23 7.461 5.197 11.048 1.00 3.12 H new ATOM 0 HH12 ARG A 23 8.572 6.485 11.527 1.00 3.12 H new ATOM 0 HH21 ARG A 23 6.078 9.011 11.524 1.00 3.65 H new ATOM 0 HH22 ARG A 23 7.786 8.651 11.798 1.00 3.65 H new ATOM 333 N ILE A 24 2.014 2.253 7.124 1.00 0.30 N ATOM 334 CA ILE A 24 2.077 1.143 6.172 1.00 0.33 C ATOM 335 C ILE A 24 2.464 1.684 4.796 1.00 0.34 C ATOM 336 O ILE A 24 3.512 1.340 4.241 1.00 0.40 O ATOM 337 CB ILE A 24 0.730 0.390 6.073 1.00 0.36 C ATOM 338 CG1 ILE A 24 0.292 -0.214 7.407 1.00 0.44 C ATOM 339 CG2 ILE A 24 0.830 -0.734 5.040 1.00 0.52 C ATOM 340 CD1 ILE A 24 -1.075 -0.903 7.308 1.00 0.66 C ATOM 0 H ILE A 24 1.161 2.277 7.683 1.00 0.30 H new ATOM 0 HA ILE A 24 2.825 0.435 6.528 1.00 0.33 H new ATOM 0 HB ILE A 24 -0.015 1.127 5.773 1.00 0.36 H new ATOM 0 HG12 ILE A 24 1.038 -0.936 7.740 1.00 0.44 H new ATOM 0 HG13 ILE A 24 0.248 0.570 8.163 1.00 0.44 H new ATOM 0 HG21 ILE A 24 -0.124 -1.258 4.979 1.00 0.52 H new ATOM 0 HG22 ILE A 24 1.076 -0.312 4.066 1.00 0.52 H new ATOM 0 HG23 ILE A 24 1.610 -1.435 5.339 1.00 0.52 H new ATOM 0 HD11 ILE A 24 -1.345 -1.317 8.279 1.00 0.66 H new ATOM 0 HD12 ILE A 24 -1.827 -0.176 7.002 1.00 0.66 H new ATOM 0 HD13 ILE A 24 -1.025 -1.706 6.572 1.00 0.66 H new ATOM 352 N GLU A 25 1.613 2.553 4.251 1.00 0.31 N ATOM 353 CA GLU A 25 1.777 2.959 2.870 1.00 0.31 C ATOM 354 C GLU A 25 2.990 3.886 2.709 1.00 0.34 C ATOM 355 O GLU A 25 3.673 3.867 1.690 1.00 0.44 O ATOM 356 CB GLU A 25 0.486 3.594 2.348 1.00 0.27 C ATOM 357 CG GLU A 25 0.135 3.015 0.963 1.00 0.27 C ATOM 358 CD GLU A 25 -0.332 1.560 0.993 1.00 1.17 C ATOM 359 OE1 GLU A 25 -0.425 0.999 2.106 1.00 2.46 O ATOM 360 OE2 GLU A 25 -0.592 1.036 -0.111 1.00 2.17 O ATOM 0 H GLU A 25 0.823 2.977 4.737 1.00 0.31 H new ATOM 0 HA GLU A 25 1.976 2.076 2.263 1.00 0.31 H new ATOM 0 HB2 GLU A 25 -0.329 3.407 3.047 1.00 0.27 H new ATOM 0 HB3 GLU A 25 0.605 4.675 2.280 1.00 0.27 H new ATOM 0 HG2 GLU A 25 -0.647 3.627 0.513 1.00 0.27 H new ATOM 0 HG3 GLU A 25 1.010 3.091 0.317 1.00 0.27 H new ATOM 367 N LYS A 26 3.285 4.708 3.721 1.00 0.32 N ATOM 368 CA LYS A 26 4.509 5.489 3.779 1.00 0.38 C ATOM 369 C LYS A 26 5.732 4.588 3.625 1.00 0.35 C ATOM 370 O LYS A 26 6.688 4.963 2.946 1.00 0.38 O ATOM 371 CB LYS A 26 4.562 6.244 5.108 1.00 0.45 C ATOM 372 CG LYS A 26 3.834 7.591 5.025 1.00 0.57 C ATOM 373 CD LYS A 26 4.845 8.667 4.596 1.00 0.96 C ATOM 374 CE LYS A 26 4.174 10.047 4.520 1.00 1.07 C ATOM 375 NZ LYS A 26 5.159 11.150 4.442 1.00 1.74 N ATOM 0 H LYS A 26 2.672 4.846 4.525 1.00 0.32 H new ATOM 0 HA LYS A 26 4.517 6.205 2.957 1.00 0.38 H new ATOM 0 HB2 LYS A 26 4.111 5.634 5.891 1.00 0.45 H new ATOM 0 HB3 LYS A 26 5.601 6.409 5.391 1.00 0.45 H new ATOM 0 HG2 LYS A 26 3.014 7.535 4.309 1.00 0.57 H new ATOM 0 HG3 LYS A 26 3.397 7.845 5.991 1.00 0.57 H new ATOM 0 HD2 LYS A 26 5.672 8.698 5.305 1.00 0.96 H new ATOM 0 HD3 LYS A 26 5.267 8.409 3.625 1.00 0.96 H new ATOM 0 HE2 LYS A 26 3.522 10.083 3.647 1.00 1.07 H new ATOM 0 HE3 LYS A 26 3.542 10.189 5.396 1.00 1.07 H new ATOM 0 HZ1 LYS A 26 4.658 12.060 4.393 1.00 1.74 H new ATOM 0 HZ2 LYS A 26 5.766 11.134 5.287 1.00 1.74 H new ATOM 0 HZ3 LYS A 26 5.746 11.032 3.592 1.00 1.74 H new ATOM 389 N GLY A 27 5.699 3.403 4.238 1.00 0.33 N ATOM 390 CA GLY A 27 6.683 2.368 3.977 1.00 0.35 C ATOM 391 C GLY A 27 6.778 2.109 2.478 1.00 0.37 C ATOM 392 O GLY A 27 7.864 2.193 1.902 1.00 0.42 O ATOM 0 H GLY A 27 4.991 3.141 4.924 1.00 0.33 H new ATOM 0 HA2 GLY A 27 7.655 2.672 4.365 1.00 0.35 H new ATOM 0 HA3 GLY A 27 6.406 1.451 4.497 1.00 0.35 H new ATOM 396 N LEU A 28 5.645 1.840 1.821 1.00 0.36 N ATOM 397 CA LEU A 28 5.667 1.622 0.385 1.00 0.38 C ATOM 398 C LEU A 28 6.179 2.831 -0.380 1.00 0.41 C ATOM 399 O LEU A 28 6.840 2.630 -1.387 1.00 0.45 O ATOM 400 CB LEU A 28 4.311 1.209 -0.155 1.00 0.40 C ATOM 401 CG LEU A 28 3.888 -0.178 0.324 1.00 0.36 C ATOM 402 CD1 LEU A 28 2.471 -0.349 -0.211 1.00 0.47 C ATOM 403 CD2 LEU A 28 4.838 -1.300 -0.132 1.00 0.40 C ATOM 0 H LEU A 28 4.725 1.771 2.255 1.00 0.36 H new ATOM 0 HA LEU A 28 6.365 0.800 0.227 1.00 0.38 H new ATOM 0 HB2 LEU A 28 3.563 1.940 0.153 1.00 0.40 H new ATOM 0 HB3 LEU A 28 4.339 1.221 -1.245 1.00 0.40 H new ATOM 0 HG LEU A 28 3.928 -0.254 1.411 1.00 0.36 H new ATOM 0 HD11 LEU A 28 2.085 -1.324 0.087 1.00 0.47 H new ATOM 0 HD12 LEU A 28 1.832 0.434 0.196 1.00 0.47 H new ATOM 0 HD13 LEU A 28 2.482 -0.280 -1.299 1.00 0.47 H new ATOM 0 HD21 LEU A 28 4.477 -2.257 0.244 1.00 0.40 H new ATOM 0 HD22 LEU A 28 4.873 -1.327 -1.221 1.00 0.40 H new ATOM 0 HD23 LEU A 28 5.838 -1.111 0.258 1.00 0.40 H new ATOM 415 N LYS A 29 5.934 4.064 0.074 1.00 0.41 N ATOM 416 CA LYS A 29 6.486 5.255 -0.572 1.00 0.43 C ATOM 417 C LYS A 29 8.027 5.194 -0.660 1.00 0.40 C ATOM 418 O LYS A 29 8.617 5.877 -1.493 1.00 0.40 O ATOM 419 CB LYS A 29 5.846 6.539 -0.013 1.00 0.45 C ATOM 420 CG LYS A 29 6.497 7.838 -0.524 1.00 0.53 C ATOM 421 CD LYS A 29 5.485 8.935 -0.893 1.00 0.76 C ATOM 422 CE LYS A 29 4.482 9.275 0.217 1.00 1.63 C ATOM 423 NZ LYS A 29 3.589 10.381 -0.195 1.00 2.07 N ATOM 0 H LYS A 29 5.354 4.262 0.890 1.00 0.41 H new ATOM 0 HA LYS A 29 6.198 5.283 -1.623 1.00 0.43 H new ATOM 0 HB2 LYS A 29 4.788 6.548 -0.274 1.00 0.45 H new ATOM 0 HB3 LYS A 29 5.906 6.518 1.075 1.00 0.45 H new ATOM 0 HG2 LYS A 29 7.171 8.221 0.242 1.00 0.53 H new ATOM 0 HG3 LYS A 29 7.106 7.609 -1.399 1.00 0.53 H new ATOM 0 HD2 LYS A 29 6.031 9.840 -1.162 1.00 0.76 H new ATOM 0 HD3 LYS A 29 4.934 8.620 -1.779 1.00 0.76 H new ATOM 0 HE2 LYS A 29 3.888 8.393 0.457 1.00 1.63 H new ATOM 0 HE3 LYS A 29 5.019 9.555 1.124 1.00 1.63 H new ATOM 0 HZ1 LYS A 29 2.755 10.404 0.426 1.00 2.07 H new ATOM 0 HZ2 LYS A 29 4.099 11.284 -0.123 1.00 2.07 H new ATOM 0 HZ3 LYS A 29 3.284 10.233 -1.178 1.00 2.07 H new ATOM 437 N ARG A 30 8.698 4.359 0.146 1.00 0.39 N ATOM 438 CA ARG A 30 10.131 4.090 -0.017 1.00 0.38 C ATOM 439 C ARG A 30 10.481 3.028 -1.082 1.00 0.35 C ATOM 440 O ARG A 30 11.650 2.916 -1.446 1.00 0.42 O ATOM 441 CB ARG A 30 10.764 3.750 1.347 1.00 0.46 C ATOM 442 CG ARG A 30 11.749 4.844 1.778 1.00 0.77 C ATOM 443 CD ARG A 30 10.996 6.111 2.209 1.00 1.13 C ATOM 444 NE ARG A 30 11.893 7.276 2.244 1.00 1.88 N ATOM 445 CZ ARG A 30 11.608 8.453 2.825 1.00 2.47 C ATOM 446 NH1 ARG A 30 10.468 8.596 3.509 1.00 3.13 N ATOM 447 NH2 ARG A 30 12.459 9.480 2.716 1.00 3.21 N ATOM 0 H ARG A 30 8.267 3.856 0.922 1.00 0.39 H new ATOM 0 HA ARG A 30 10.563 5.012 -0.406 1.00 0.38 H new ATOM 0 HB2 ARG A 30 9.982 3.641 2.099 1.00 0.46 H new ATOM 0 HB3 ARG A 30 11.281 2.793 1.284 1.00 0.46 H new ATOM 0 HG2 ARG A 30 12.365 4.483 2.602 1.00 0.77 H new ATOM 0 HG3 ARG A 30 12.424 5.078 0.955 1.00 0.77 H new ATOM 0 HD2 ARG A 30 10.174 6.302 1.518 1.00 1.13 H new ATOM 0 HD3 ARG A 30 10.555 5.958 3.194 1.00 1.13 H new ATOM 0 HE ARG A 30 12.803 7.183 1.792 1.00 1.88 H new ATOM 0 HH11 ARG A 30 9.819 7.813 3.588 1.00 3.13 H new ATOM 0 HH12 ARG A 30 10.247 9.488 3.952 1.00 3.13 H new ATOM 0 HH21 ARG A 30 13.326 9.370 2.191 1.00 3.21 H new ATOM 0 HH22 ARG A 30 12.240 10.373 3.158 1.00 3.21 H new ATOM 461 N MET A 31 9.532 2.220 -1.561 1.00 0.33 N ATOM 462 CA MET A 31 9.799 1.136 -2.504 1.00 0.30 C ATOM 463 C MET A 31 10.093 1.666 -3.919 1.00 0.26 C ATOM 464 O MET A 31 9.363 2.520 -4.425 1.00 0.26 O ATOM 465 CB MET A 31 8.628 0.147 -2.555 1.00 0.34 C ATOM 466 CG MET A 31 8.434 -0.686 -1.281 1.00 0.52 C ATOM 467 SD MET A 31 9.561 -2.079 -0.989 1.00 1.21 S ATOM 468 CE MET A 31 10.908 -1.302 -0.069 1.00 2.64 C ATOM 0 H MET A 31 8.549 2.302 -1.302 1.00 0.33 H new ATOM 0 HA MET A 31 10.687 0.617 -2.143 1.00 0.30 H new ATOM 0 HB2 MET A 31 7.711 0.701 -2.753 1.00 0.34 H new ATOM 0 HB3 MET A 31 8.779 -0.530 -3.396 1.00 0.34 H new ATOM 0 HG2 MET A 31 8.509 -0.012 -0.428 1.00 0.52 H new ATOM 0 HG3 MET A 31 7.417 -1.077 -1.290 1.00 0.52 H new ATOM 0 HE1 MET A 31 11.132 -1.895 0.818 1.00 2.64 H new ATOM 0 HE2 MET A 31 11.794 -1.245 -0.701 1.00 2.64 H new ATOM 0 HE3 MET A 31 10.611 -0.297 0.232 1.00 2.64 H new ATOM 478 N PRO A 32 11.136 1.144 -4.585 1.00 0.25 N ATOM 479 CA PRO A 32 11.563 1.613 -5.893 1.00 0.24 C ATOM 480 C PRO A 32 10.576 1.199 -6.989 1.00 0.27 C ATOM 481 O PRO A 32 10.703 0.109 -7.531 1.00 0.40 O ATOM 482 CB PRO A 32 12.938 0.972 -6.115 1.00 0.32 C ATOM 483 CG PRO A 32 12.861 -0.328 -5.313 1.00 0.39 C ATOM 484 CD PRO A 32 12.010 0.078 -4.112 1.00 0.35 C ATOM 0 HA PRO A 32 11.607 2.701 -5.936 1.00 0.24 H new ATOM 0 HB2 PRO A 32 13.126 0.781 -7.172 1.00 0.32 H new ATOM 0 HB3 PRO A 32 13.743 1.616 -5.760 1.00 0.32 H new ATOM 0 HG2 PRO A 32 12.398 -1.132 -5.886 1.00 0.39 H new ATOM 0 HG3 PRO A 32 13.848 -0.679 -5.012 1.00 0.39 H new ATOM 0 HD2 PRO A 32 11.430 -0.767 -3.741 1.00 0.35 H new ATOM 0 HD3 PRO A 32 12.635 0.422 -3.288 1.00 0.35 H new ATOM 492 N GLY A 33 9.626 2.075 -7.331 1.00 0.32 N ATOM 493 CA GLY A 33 8.716 1.915 -8.459 1.00 0.29 C ATOM 494 C GLY A 33 7.311 2.392 -8.103 1.00 0.42 C ATOM 495 O GLY A 33 6.484 2.606 -8.989 1.00 0.44 O ATOM 0 H GLY A 33 9.468 2.939 -6.812 1.00 0.32 H new ATOM 0 HA2 GLY A 33 9.089 2.479 -9.314 1.00 0.29 H new ATOM 0 HA3 GLY A 33 8.683 0.867 -8.758 1.00 0.29 H new ATOM 499 N VAL A 34 7.029 2.604 -6.813 1.00 0.50 N ATOM 500 CA VAL A 34 5.879 3.395 -6.415 1.00 0.51 C ATOM 501 C VAL A 34 6.145 4.866 -6.742 1.00 0.45 C ATOM 502 O VAL A 34 7.296 5.300 -6.755 1.00 0.58 O ATOM 503 CB VAL A 34 5.571 3.146 -4.931 1.00 0.77 C ATOM 504 CG1 VAL A 34 6.218 4.188 -4.030 1.00 1.08 C ATOM 505 CG2 VAL A 34 4.073 3.149 -4.622 1.00 1.17 C ATOM 0 H VAL A 34 7.582 2.238 -6.038 1.00 0.50 H new ATOM 0 HA VAL A 34 4.989 3.100 -6.971 1.00 0.51 H new ATOM 0 HB VAL A 34 5.983 2.157 -4.730 1.00 0.77 H new ATOM 0 HG11 VAL A 34 5.973 3.972 -2.990 1.00 1.08 H new ATOM 0 HG12 VAL A 34 7.300 4.161 -4.161 1.00 1.08 H new ATOM 0 HG13 VAL A 34 5.845 5.178 -4.293 1.00 1.08 H new ATOM 0 HG21 VAL A 34 3.921 2.968 -3.558 1.00 1.17 H new ATOM 0 HG22 VAL A 34 3.648 4.116 -4.890 1.00 1.17 H new ATOM 0 HG23 VAL A 34 3.581 2.365 -5.198 1.00 1.17 H new ATOM 515 N THR A 35 5.079 5.631 -6.977 1.00 0.38 N ATOM 516 CA THR A 35 5.108 7.085 -7.079 1.00 0.39 C ATOM 517 C THR A 35 4.544 7.718 -5.810 1.00 0.39 C ATOM 518 O THR A 35 5.232 8.512 -5.169 1.00 0.47 O ATOM 519 CB THR A 35 4.380 7.569 -8.348 1.00 0.37 C ATOM 520 OG1 THR A 35 4.022 6.462 -9.143 1.00 0.38 O ATOM 521 CG2 THR A 35 5.287 8.437 -9.221 1.00 0.40 C ATOM 0 H THR A 35 4.145 5.242 -7.105 1.00 0.38 H new ATOM 0 HA THR A 35 6.145 7.408 -7.173 1.00 0.39 H new ATOM 0 HB THR A 35 3.512 8.138 -8.015 1.00 0.37 H new ATOM 0 HG1 THR A 35 3.930 6.746 -10.077 1.00 0.38 H new ATOM 0 HG21 THR A 35 4.739 8.760 -10.106 1.00 0.40 H new ATOM 0 HG22 THR A 35 5.609 9.311 -8.655 1.00 0.40 H new ATOM 0 HG23 THR A 35 6.160 7.860 -9.525 1.00 0.40 H new ATOM 529 N ASP A 36 3.301 7.382 -5.441 1.00 0.33 N ATOM 530 CA ASP A 36 2.656 7.984 -4.279 1.00 0.43 C ATOM 531 C ASP A 36 1.582 7.069 -3.695 1.00 0.28 C ATOM 532 O ASP A 36 1.081 6.177 -4.380 1.00 0.38 O ATOM 533 CB ASP A 36 2.086 9.373 -4.616 1.00 0.64 C ATOM 534 CG ASP A 36 1.552 10.079 -3.376 1.00 1.39 C ATOM 535 OD1 ASP A 36 2.145 9.832 -2.300 1.00 2.69 O ATOM 536 OD2 ASP A 36 0.551 10.815 -3.492 1.00 2.14 O ATOM 0 H ASP A 36 2.727 6.697 -5.933 1.00 0.33 H new ATOM 0 HA ASP A 36 3.420 8.116 -3.513 1.00 0.43 H new ATOM 0 HB2 ASP A 36 2.863 9.983 -5.076 1.00 0.64 H new ATOM 0 HB3 ASP A 36 1.286 9.270 -5.349 1.00 0.64 H new ATOM 541 N ALA A 37 1.268 7.300 -2.418 1.00 0.23 N ATOM 542 CA ALA A 37 0.418 6.497 -1.558 1.00 0.26 C ATOM 543 C ALA A 37 -0.635 7.384 -0.887 1.00 0.36 C ATOM 544 O ALA A 37 -0.285 8.427 -0.339 1.00 0.65 O ATOM 545 CB ALA A 37 1.316 5.875 -0.492 1.00 0.43 C ATOM 0 H ALA A 37 1.633 8.117 -1.928 1.00 0.23 H new ATOM 0 HA ALA A 37 -0.097 5.729 -2.135 1.00 0.26 H new ATOM 0 HB1 ALA A 37 0.714 5.261 0.178 1.00 0.43 H new ATOM 0 HB2 ALA A 37 2.073 5.254 -0.971 1.00 0.43 H new ATOM 0 HB3 ALA A 37 1.803 6.665 0.080 1.00 0.43 H new ATOM 551 N ASN A 38 -1.908 6.967 -0.906 1.00 0.23 N ATOM 552 CA ASN A 38 -3.040 7.722 -0.379 1.00 0.29 C ATOM 553 C ASN A 38 -3.968 6.762 0.368 1.00 0.24 C ATOM 554 O ASN A 38 -4.701 5.986 -0.244 1.00 0.25 O ATOM 555 CB ASN A 38 -3.775 8.441 -1.522 1.00 0.39 C ATOM 556 CG ASN A 38 -3.112 9.777 -1.858 1.00 0.71 C ATOM 557 OD1 ASN A 38 -3.520 10.813 -1.341 1.00 1.31 O ATOM 558 ND2 ASN A 38 -2.088 9.762 -2.708 1.00 1.09 N ATOM 0 H ASN A 38 -2.181 6.067 -1.302 1.00 0.23 H new ATOM 0 HA ASN A 38 -2.692 8.486 0.316 1.00 0.29 H new ATOM 0 HB2 ASN A 38 -3.785 7.805 -2.407 1.00 0.39 H new ATOM 0 HB3 ASN A 38 -4.814 8.610 -1.239 1.00 0.39 H new ATOM 0 HD21 ASN A 38 -1.613 10.632 -2.950 1.00 1.09 H new ATOM 0 HD22 ASN A 38 -1.778 8.881 -3.117 1.00 1.09 H new ATOM 565 N VAL A 39 -3.926 6.807 1.702 1.00 0.36 N ATOM 566 CA VAL A 39 -4.722 5.944 2.567 1.00 0.38 C ATOM 567 C VAL A 39 -6.133 6.507 2.772 1.00 0.36 C ATOM 568 O VAL A 39 -6.306 7.718 2.880 1.00 0.47 O ATOM 569 CB VAL A 39 -3.947 5.695 3.871 1.00 0.61 C ATOM 570 CG1 VAL A 39 -3.710 6.965 4.701 1.00 0.83 C ATOM 571 CG2 VAL A 39 -4.654 4.652 4.730 1.00 0.64 C ATOM 0 H VAL A 39 -3.328 7.455 2.215 1.00 0.36 H new ATOM 0 HA VAL A 39 -4.880 4.975 2.094 1.00 0.38 H new ATOM 0 HB VAL A 39 -2.968 5.328 3.563 1.00 0.61 H new ATOM 0 HG11 VAL A 39 -3.158 6.711 5.606 1.00 0.83 H new ATOM 0 HG12 VAL A 39 -3.135 7.681 4.114 1.00 0.83 H new ATOM 0 HG13 VAL A 39 -4.669 7.406 4.973 1.00 0.83 H new ATOM 0 HG21 VAL A 39 -4.088 4.492 5.648 1.00 0.64 H new ATOM 0 HG22 VAL A 39 -5.655 5.003 4.978 1.00 0.64 H new ATOM 0 HG23 VAL A 39 -4.725 3.714 4.179 1.00 0.64 H new ATOM 581 N ASN A 40 -7.143 5.623 2.806 1.00 0.30 N ATOM 582 CA ASN A 40 -8.560 5.953 2.896 1.00 0.31 C ATOM 583 C ASN A 40 -9.286 5.044 3.888 1.00 0.27 C ATOM 584 O ASN A 40 -10.150 4.240 3.525 1.00 0.23 O ATOM 585 CB ASN A 40 -9.211 5.874 1.508 1.00 0.32 C ATOM 586 CG ASN A 40 -10.562 6.584 1.495 1.00 0.76 C ATOM 587 OD1 ASN A 40 -10.902 7.314 2.422 1.00 0.94 O ATOM 588 ND2 ASN A 40 -11.361 6.363 0.456 1.00 1.15 N ATOM 0 H ASN A 40 -6.979 4.617 2.770 1.00 0.30 H new ATOM 0 HA ASN A 40 -8.646 6.974 3.267 1.00 0.31 H new ATOM 0 HB2 ASN A 40 -8.552 6.326 0.767 1.00 0.32 H new ATOM 0 HB3 ASN A 40 -9.342 4.830 1.223 1.00 0.32 H new ATOM 0 HD21 ASN A 40 -12.280 6.804 0.416 1.00 1.15 H new ATOM 0 HD22 ASN A 40 -11.055 5.752 -0.302 1.00 1.15 H new ATOM 595 N LEU A 41 -8.963 5.191 5.175 1.00 0.36 N ATOM 596 CA LEU A 41 -9.588 4.395 6.226 1.00 0.41 C ATOM 597 C LEU A 41 -11.086 4.648 6.359 1.00 0.42 C ATOM 598 O LEU A 41 -11.788 3.801 6.905 1.00 0.45 O ATOM 599 CB LEU A 41 -8.906 4.623 7.572 1.00 0.57 C ATOM 600 CG LEU A 41 -7.436 4.193 7.560 1.00 0.64 C ATOM 601 CD1 LEU A 41 -6.910 4.293 8.987 1.00 0.78 C ATOM 602 CD2 LEU A 41 -7.258 2.755 7.064 1.00 0.63 C ATOM 0 H LEU A 41 -8.269 5.858 5.512 1.00 0.36 H new ATOM 0 HA LEU A 41 -9.459 3.355 5.925 1.00 0.41 H new ATOM 0 HB2 LEU A 41 -8.971 5.679 7.835 1.00 0.57 H new ATOM 0 HB3 LEU A 41 -9.438 4.068 8.345 1.00 0.57 H new ATOM 0 HG LEU A 41 -6.888 4.844 6.879 1.00 0.64 H new ATOM 0 HD11 LEU A 41 -5.863 3.992 9.011 1.00 0.78 H new ATOM 0 HD12 LEU A 41 -7.000 5.321 9.337 1.00 0.78 H new ATOM 0 HD13 LEU A 41 -7.491 3.637 9.636 1.00 0.78 H new ATOM 0 HD21 LEU A 41 -6.199 2.495 7.073 1.00 0.63 H new ATOM 0 HD22 LEU A 41 -7.804 2.075 7.717 1.00 0.63 H new ATOM 0 HD23 LEU A 41 -7.644 2.670 6.048 1.00 0.63 H new ATOM 614 N ALA A 42 -11.591 5.751 5.801 1.00 0.43 N ATOM 615 CA ALA A 42 -13.027 5.981 5.675 1.00 0.46 C ATOM 616 C ALA A 42 -13.707 4.787 4.998 1.00 0.43 C ATOM 617 O ALA A 42 -14.896 4.551 5.194 1.00 0.53 O ATOM 618 CB ALA A 42 -13.279 7.253 4.864 1.00 0.50 C ATOM 0 H ALA A 42 -11.016 6.505 5.426 1.00 0.43 H new ATOM 0 HA ALA A 42 -13.449 6.100 6.673 1.00 0.46 H new ATOM 0 HB1 ALA A 42 -14.352 7.420 4.773 1.00 0.50 H new ATOM 0 HB2 ALA A 42 -12.821 8.103 5.369 1.00 0.50 H new ATOM 0 HB3 ALA A 42 -12.843 7.144 3.871 1.00 0.50 H new ATOM 624 N THR A 43 -12.943 4.052 4.186 1.00 0.36 N ATOM 625 CA THR A 43 -13.385 2.889 3.447 1.00 0.36 C ATOM 626 C THR A 43 -12.481 1.683 3.758 1.00 0.33 C ATOM 627 O THR A 43 -12.469 0.725 2.991 1.00 0.34 O ATOM 628 CB THR A 43 -13.383 3.315 1.969 1.00 0.39 C ATOM 629 OG1 THR A 43 -14.096 4.533 1.848 1.00 0.45 O ATOM 630 CG2 THR A 43 -14.035 2.311 1.023 1.00 0.45 C ATOM 0 H THR A 43 -11.959 4.269 4.026 1.00 0.36 H new ATOM 0 HA THR A 43 -14.385 2.557 3.725 1.00 0.36 H new ATOM 0 HB THR A 43 -12.335 3.399 1.682 1.00 0.39 H new ATOM 0 HG1 THR A 43 -14.101 4.817 0.910 1.00 0.45 H new ATOM 0 HG21 THR A 43 -13.990 2.691 0.002 1.00 0.45 H new ATOM 0 HG22 THR A 43 -13.505 1.360 1.080 1.00 0.45 H new ATOM 0 HG23 THR A 43 -15.076 2.164 1.310 1.00 0.45 H new ATOM 638 N GLU A 44 -11.721 1.717 4.865 1.00 0.33 N ATOM 639 CA GLU A 44 -10.779 0.666 5.248 1.00 0.36 C ATOM 640 C GLU A 44 -9.904 0.222 4.069 1.00 0.32 C ATOM 641 O GLU A 44 -9.606 -0.962 3.910 1.00 0.38 O ATOM 642 CB GLU A 44 -11.539 -0.498 5.898 1.00 0.45 C ATOM 643 CG GLU A 44 -12.170 -0.059 7.226 1.00 0.47 C ATOM 644 CD GLU A 44 -12.708 -1.257 7.995 1.00 1.34 C ATOM 645 OE1 GLU A 44 -11.915 -1.821 8.780 1.00 2.66 O ATOM 646 OE2 GLU A 44 -13.891 -1.590 7.775 1.00 2.22 O ATOM 0 H GLU A 44 -11.749 2.492 5.527 1.00 0.33 H new ATOM 0 HA GLU A 44 -10.086 1.067 5.987 1.00 0.36 H new ATOM 0 HB2 GLU A 44 -12.315 -0.855 5.221 1.00 0.45 H new ATOM 0 HB3 GLU A 44 -10.859 -1.332 6.071 1.00 0.45 H new ATOM 0 HG2 GLU A 44 -11.428 0.463 7.831 1.00 0.47 H new ATOM 0 HG3 GLU A 44 -12.978 0.647 7.033 1.00 0.47 H new ATOM 653 N THR A 45 -9.475 1.186 3.250 1.00 0.26 N ATOM 654 CA THR A 45 -8.827 0.918 1.985 1.00 0.25 C ATOM 655 C THR A 45 -7.698 1.906 1.803 1.00 0.22 C ATOM 656 O THR A 45 -7.685 2.975 2.411 1.00 0.22 O ATOM 657 CB THR A 45 -9.868 0.924 0.839 1.00 0.33 C ATOM 658 OG1 THR A 45 -10.199 -0.409 0.535 1.00 0.97 O ATOM 659 CG2 THR A 45 -9.443 1.583 -0.480 1.00 0.55 C ATOM 0 H THR A 45 -9.574 2.180 3.458 1.00 0.26 H new ATOM 0 HA THR A 45 -8.386 -0.079 1.968 1.00 0.25 H new ATOM 0 HB THR A 45 -10.691 1.525 1.226 1.00 0.33 H new ATOM 0 HG1 THR A 45 -10.859 -0.425 -0.189 1.00 0.97 H new ATOM 0 HG21 THR A 45 -10.261 1.520 -1.198 1.00 0.55 H new ATOM 0 HG22 THR A 45 -9.197 2.630 -0.301 1.00 0.55 H new ATOM 0 HG23 THR A 45 -8.569 1.068 -0.879 1.00 0.55 H new ATOM 667 N VAL A 46 -6.734 1.521 0.977 1.00 0.24 N ATOM 668 CA VAL A 46 -5.640 2.378 0.590 1.00 0.23 C ATOM 669 C VAL A 46 -5.487 2.325 -0.920 1.00 0.25 C ATOM 670 O VAL A 46 -5.766 1.288 -1.530 1.00 0.31 O ATOM 671 CB VAL A 46 -4.395 1.956 1.369 1.00 0.37 C ATOM 672 CG1 VAL A 46 -3.995 0.494 1.115 1.00 0.53 C ATOM 673 CG2 VAL A 46 -3.203 2.853 1.037 1.00 0.34 C ATOM 0 H VAL A 46 -6.697 0.593 0.556 1.00 0.24 H new ATOM 0 HA VAL A 46 -5.821 3.423 0.840 1.00 0.23 H new ATOM 0 HB VAL A 46 -4.661 2.060 2.421 1.00 0.37 H new ATOM 0 HG11 VAL A 46 -3.104 0.254 1.696 1.00 0.53 H new ATOM 0 HG12 VAL A 46 -4.811 -0.164 1.414 1.00 0.53 H new ATOM 0 HG13 VAL A 46 -3.785 0.353 0.055 1.00 0.53 H new ATOM 0 HG21 VAL A 46 -2.333 2.527 1.607 1.00 0.34 H new ATOM 0 HG22 VAL A 46 -2.984 2.788 -0.029 1.00 0.34 H new ATOM 0 HG23 VAL A 46 -3.441 3.885 1.296 1.00 0.34 H new ATOM 683 N ASN A 47 -5.097 3.461 -1.504 1.00 0.26 N ATOM 684 CA ASN A 47 -4.823 3.599 -2.917 1.00 0.36 C ATOM 685 C ASN A 47 -3.349 3.937 -3.053 1.00 0.34 C ATOM 686 O ASN A 47 -2.836 4.737 -2.275 1.00 0.35 O ATOM 687 CB ASN A 47 -5.702 4.695 -3.528 1.00 0.45 C ATOM 688 CG ASN A 47 -5.457 4.863 -5.029 1.00 1.10 C ATOM 689 OD1 ASN A 47 -6.238 4.391 -5.845 1.00 2.48 O ATOM 690 ND2 ASN A 47 -4.392 5.561 -5.418 1.00 0.78 N ATOM 0 H ASN A 47 -4.963 4.328 -0.983 1.00 0.26 H new ATOM 0 HA ASN A 47 -5.050 2.677 -3.452 1.00 0.36 H new ATOM 0 HB2 ASN A 47 -6.751 4.454 -3.358 1.00 0.45 H new ATOM 0 HB3 ASN A 47 -5.506 5.640 -3.022 1.00 0.45 H new ATOM 0 HD21 ASN A 47 -4.215 5.711 -6.411 1.00 0.78 H new ATOM 0 HD22 ASN A 47 -3.753 5.946 -4.723 1.00 0.78 H new ATOM 697 N VAL A 48 -2.667 3.353 -4.030 1.00 0.34 N ATOM 698 CA VAL A 48 -1.256 3.601 -4.256 1.00 0.30 C ATOM 699 C VAL A 48 -0.985 3.522 -5.755 1.00 0.26 C ATOM 700 O VAL A 48 -1.571 2.689 -6.446 1.00 0.31 O ATOM 701 CB VAL A 48 -0.413 2.675 -3.356 1.00 0.38 C ATOM 702 CG1 VAL A 48 -0.698 1.188 -3.580 1.00 0.44 C ATOM 703 CG2 VAL A 48 1.086 2.917 -3.542 1.00 0.39 C ATOM 0 H VAL A 48 -3.082 2.693 -4.688 1.00 0.34 H new ATOM 0 HA VAL A 48 -0.953 4.605 -3.959 1.00 0.30 H new ATOM 0 HB VAL A 48 -0.708 2.929 -2.338 1.00 0.38 H new ATOM 0 HG11 VAL A 48 -0.071 0.593 -2.915 1.00 0.44 H new ATOM 0 HG12 VAL A 48 -1.748 0.983 -3.369 1.00 0.44 H new ATOM 0 HG13 VAL A 48 -0.478 0.927 -4.615 1.00 0.44 H new ATOM 0 HG21 VAL A 48 1.646 2.246 -2.891 1.00 0.39 H new ATOM 0 HG22 VAL A 48 1.359 2.728 -4.580 1.00 0.39 H new ATOM 0 HG23 VAL A 48 1.322 3.950 -3.287 1.00 0.39 H new ATOM 713 N ILE A 49 -0.163 4.448 -6.256 1.00 0.23 N ATOM 714 CA ILE A 49 0.177 4.580 -7.664 1.00 0.24 C ATOM 715 C ILE A 49 1.595 4.048 -7.837 1.00 0.28 C ATOM 716 O ILE A 49 2.500 4.497 -7.132 1.00 0.35 O ATOM 717 CB ILE A 49 0.036 6.047 -8.120 1.00 0.26 C ATOM 718 CG1 ILE A 49 -1.433 6.495 -8.004 1.00 0.44 C ATOM 719 CG2 ILE A 49 0.500 6.201 -9.577 1.00 0.32 C ATOM 720 CD1 ILE A 49 -1.608 8.015 -8.063 1.00 0.95 C ATOM 0 H ILE A 49 0.295 5.145 -5.670 1.00 0.23 H new ATOM 0 HA ILE A 49 -0.503 4.005 -8.292 1.00 0.24 H new ATOM 0 HB ILE A 49 0.659 6.670 -7.478 1.00 0.26 H new ATOM 0 HG12 ILE A 49 -2.010 6.038 -8.808 1.00 0.44 H new ATOM 0 HG13 ILE A 49 -1.846 6.125 -7.066 1.00 0.44 H new ATOM 0 HG21 ILE A 49 0.395 7.241 -9.884 1.00 0.32 H new ATOM 0 HG22 ILE A 49 1.545 5.902 -9.660 1.00 0.32 H new ATOM 0 HG23 ILE A 49 -0.110 5.569 -10.222 1.00 0.32 H new ATOM 0 HD11 ILE A 49 -2.666 8.263 -7.976 1.00 0.95 H new ATOM 0 HD12 ILE A 49 -1.058 8.477 -7.243 1.00 0.95 H new ATOM 0 HD13 ILE A 49 -1.225 8.389 -9.012 1.00 0.95 H new ATOM 732 N TYR A 50 1.782 3.087 -8.746 1.00 0.29 N ATOM 733 CA TYR A 50 3.080 2.483 -9.003 1.00 0.32 C ATOM 734 C TYR A 50 3.233 2.112 -10.465 1.00 0.29 C ATOM 735 O TYR A 50 2.252 2.053 -11.212 1.00 0.29 O ATOM 736 CB TYR A 50 3.301 1.229 -8.145 1.00 0.41 C ATOM 737 CG TYR A 50 2.150 0.235 -8.136 1.00 0.44 C ATOM 738 CD1 TYR A 50 1.862 -0.527 -9.285 1.00 1.88 C ATOM 739 CD2 TYR A 50 1.438 -0.009 -6.947 1.00 1.61 C ATOM 740 CE1 TYR A 50 0.916 -1.563 -9.230 1.00 1.89 C ATOM 741 CE2 TYR A 50 0.539 -1.087 -6.876 1.00 1.60 C ATOM 742 CZ TYR A 50 0.296 -1.877 -8.012 1.00 0.49 C ATOM 743 OH TYR A 50 -0.420 -3.031 -7.898 1.00 0.53 O ATOM 0 H TYR A 50 1.031 2.709 -9.323 1.00 0.29 H new ATOM 0 HA TYR A 50 3.828 3.230 -8.738 1.00 0.32 H new ATOM 0 HB2 TYR A 50 4.197 0.719 -8.500 1.00 0.41 H new ATOM 0 HB3 TYR A 50 3.498 1.541 -7.119 1.00 0.41 H new ATOM 0 HD1 TYR A 50 2.371 -0.313 -10.213 1.00 1.88 H new ATOM 0 HD2 TYR A 50 1.582 0.632 -6.090 1.00 1.61 H new ATOM 0 HE1 TYR A 50 0.667 -2.117 -10.123 1.00 1.89 H new ATOM 0 HE2 TYR A 50 0.034 -1.308 -5.947 1.00 1.60 H new ATOM 0 HH TYR A 50 -0.785 -3.101 -6.991 1.00 0.53 H new ATOM 753 N ASP A 51 4.482 1.823 -10.830 1.00 0.26 N ATOM 754 CA ASP A 51 4.851 1.371 -12.149 1.00 0.26 C ATOM 755 C ASP A 51 5.123 -0.138 -12.136 1.00 0.23 C ATOM 756 O ASP A 51 6.094 -0.562 -11.505 1.00 0.22 O ATOM 757 CB ASP A 51 6.086 2.147 -12.589 1.00 0.30 C ATOM 758 CG ASP A 51 6.284 1.924 -14.079 1.00 0.39 C ATOM 759 OD1 ASP A 51 6.400 0.733 -14.436 1.00 1.29 O ATOM 760 OD2 ASP A 51 6.253 2.922 -14.827 1.00 1.34 O ATOM 0 H ASP A 51 5.275 1.902 -10.194 1.00 0.26 H new ATOM 0 HA ASP A 51 4.038 1.550 -12.853 1.00 0.26 H new ATOM 0 HB2 ASP A 51 5.962 3.209 -12.377 1.00 0.30 H new ATOM 0 HB3 ASP A 51 6.963 1.811 -12.035 1.00 0.30 H new ATOM 765 N PRO A 52 4.327 -0.957 -12.848 1.00 0.29 N ATOM 766 CA PRO A 52 4.492 -2.406 -12.895 1.00 0.32 C ATOM 767 C PRO A 52 5.759 -2.858 -13.627 1.00 0.33 C ATOM 768 O PRO A 52 5.941 -4.060 -13.809 1.00 0.48 O ATOM 769 CB PRO A 52 3.217 -2.933 -13.560 1.00 0.45 C ATOM 770 CG PRO A 52 2.827 -1.795 -14.498 1.00 0.47 C ATOM 771 CD PRO A 52 3.237 -0.547 -13.719 1.00 0.39 C ATOM 0 HA PRO A 52 4.627 -2.810 -11.891 1.00 0.32 H new ATOM 0 HB2 PRO A 52 3.398 -3.860 -14.103 1.00 0.45 H new ATOM 0 HB3 PRO A 52 2.436 -3.140 -12.829 1.00 0.45 H new ATOM 0 HG2 PRO A 52 3.348 -1.863 -15.453 1.00 0.47 H new ATOM 0 HG3 PRO A 52 1.759 -1.801 -14.717 1.00 0.47 H new ATOM 0 HD2 PRO A 52 3.555 0.247 -14.394 1.00 0.39 H new ATOM 0 HD3 PRO A 52 2.400 -0.157 -13.139 1.00 0.39 H new ATOM 779 N ALA A 53 6.648 -1.943 -14.025 1.00 0.30 N ATOM 780 CA ALA A 53 7.920 -2.325 -14.625 1.00 0.35 C ATOM 781 C ALA A 53 8.847 -2.822 -13.517 1.00 0.31 C ATOM 782 O ALA A 53 9.523 -3.838 -13.663 1.00 0.43 O ATOM 783 CB ALA A 53 8.533 -1.135 -15.371 1.00 0.40 C ATOM 0 H ALA A 53 6.507 -0.936 -13.941 1.00 0.30 H new ATOM 0 HA ALA A 53 7.770 -3.123 -15.352 1.00 0.35 H new ATOM 0 HB1 ALA A 53 9.483 -1.434 -15.815 1.00 0.40 H new ATOM 0 HB2 ALA A 53 7.852 -0.809 -16.157 1.00 0.40 H new ATOM 0 HB3 ALA A 53 8.701 -0.315 -14.673 1.00 0.40 H new ATOM 789 N GLU A 54 8.837 -2.085 -12.407 1.00 0.28 N ATOM 790 CA GLU A 54 9.600 -2.343 -11.196 1.00 0.26 C ATOM 791 C GLU A 54 8.699 -2.992 -10.140 1.00 0.28 C ATOM 792 O GLU A 54 9.111 -3.869 -9.383 1.00 0.39 O ATOM 793 CB GLU A 54 10.086 -0.982 -10.680 1.00 0.30 C ATOM 794 CG GLU A 54 11.165 -0.338 -11.567 1.00 0.39 C ATOM 795 CD GLU A 54 12.578 -0.782 -11.201 1.00 1.49 C ATOM 796 OE1 GLU A 54 12.755 -1.986 -10.920 1.00 2.99 O ATOM 797 OE2 GLU A 54 13.464 0.101 -11.211 1.00 2.04 O ATOM 0 H GLU A 54 8.263 -1.246 -12.329 1.00 0.28 H new ATOM 0 HA GLU A 54 10.434 -3.015 -11.398 1.00 0.26 H new ATOM 0 HB2 GLU A 54 9.235 -0.305 -10.608 1.00 0.30 H new ATOM 0 HB3 GLU A 54 10.482 -1.105 -9.672 1.00 0.30 H new ATOM 0 HG2 GLU A 54 10.969 -0.590 -12.609 1.00 0.39 H new ATOM 0 HG3 GLU A 54 11.097 0.747 -11.483 1.00 0.39 H new ATOM 804 N THR A 55 7.468 -2.489 -10.053 1.00 0.29 N ATOM 805 CA THR A 55 6.617 -2.513 -8.881 1.00 0.26 C ATOM 806 C THR A 55 5.142 -2.814 -9.062 1.00 0.32 C ATOM 807 O THR A 55 4.406 -2.078 -9.711 1.00 0.52 O ATOM 808 CB THR A 55 6.790 -1.195 -8.163 1.00 0.33 C ATOM 809 OG1 THR A 55 8.142 -1.094 -7.786 1.00 0.49 O ATOM 810 CG2 THR A 55 6.031 -1.137 -6.859 1.00 0.40 C ATOM 0 H THR A 55 7.020 -2.030 -10.846 1.00 0.29 H new ATOM 0 HA THR A 55 6.957 -3.379 -8.313 1.00 0.26 H new ATOM 0 HB THR A 55 6.438 -0.413 -8.836 1.00 0.33 H new ATOM 0 HG1 THR A 55 8.232 -0.436 -7.065 1.00 0.49 H new ATOM 0 HG21 THR A 55 6.192 -0.168 -6.387 1.00 0.40 H new ATOM 0 HG22 THR A 55 4.967 -1.275 -7.051 1.00 0.40 H new ATOM 0 HG23 THR A 55 6.385 -1.927 -6.196 1.00 0.40 H new ATOM 818 N GLY A 56 4.679 -3.799 -8.294 1.00 0.29 N ATOM 819 CA GLY A 56 3.286 -3.911 -7.946 1.00 0.45 C ATOM 820 C GLY A 56 3.135 -4.768 -6.695 1.00 0.29 C ATOM 821 O GLY A 56 4.105 -5.055 -5.987 1.00 0.20 O ATOM 0 H GLY A 56 5.267 -4.534 -7.902 1.00 0.29 H new ATOM 0 HA2 GLY A 56 2.864 -2.921 -7.773 1.00 0.45 H new ATOM 0 HA3 GLY A 56 2.730 -4.355 -8.772 1.00 0.45 H new ATOM 825 N THR A 57 1.892 -5.190 -6.487 1.00 0.31 N ATOM 826 CA THR A 57 1.389 -6.122 -5.490 1.00 0.30 C ATOM 827 C THR A 57 2.405 -7.182 -5.055 1.00 0.26 C ATOM 828 O THR A 57 2.574 -7.382 -3.857 1.00 0.27 O ATOM 829 CB THR A 57 -0.014 -6.634 -5.903 1.00 0.37 C ATOM 830 OG1 THR A 57 -0.242 -7.934 -5.411 1.00 0.72 O ATOM 831 CG2 THR A 57 -0.223 -6.792 -7.414 1.00 0.37 C ATOM 0 H THR A 57 1.133 -4.849 -7.077 1.00 0.31 H new ATOM 0 HA THR A 57 1.243 -5.586 -4.552 1.00 0.30 H new ATOM 0 HB THR A 57 -0.680 -5.872 -5.498 1.00 0.37 H new ATOM 0 HG1 THR A 57 -0.519 -7.885 -4.472 1.00 0.72 H new ATOM 0 HG21 THR A 57 -1.233 -7.155 -7.606 1.00 0.37 H new ATOM 0 HG22 THR A 57 -0.085 -5.828 -7.903 1.00 0.37 H new ATOM 0 HG23 THR A 57 0.500 -7.506 -7.809 1.00 0.37 H new ATOM 839 N ALA A 58 3.137 -7.803 -5.984 1.00 0.27 N ATOM 840 CA ALA A 58 4.190 -8.752 -5.641 1.00 0.30 C ATOM 841 C ALA A 58 5.170 -8.193 -4.598 1.00 0.25 C ATOM 842 O ALA A 58 5.395 -8.806 -3.555 1.00 0.31 O ATOM 843 CB ALA A 58 4.947 -9.158 -6.911 1.00 0.35 C ATOM 0 H ALA A 58 3.015 -7.661 -6.987 1.00 0.27 H new ATOM 0 HA ALA A 58 3.714 -9.624 -5.193 1.00 0.30 H new ATOM 0 HB1 ALA A 58 5.734 -9.867 -6.654 1.00 0.35 H new ATOM 0 HB2 ALA A 58 4.255 -9.622 -7.614 1.00 0.35 H new ATOM 0 HB3 ALA A 58 5.391 -8.274 -7.369 1.00 0.35 H new ATOM 849 N ALA A 59 5.793 -7.051 -4.902 1.00 0.19 N ATOM 850 CA ALA A 59 6.807 -6.461 -4.035 1.00 0.17 C ATOM 851 C ALA A 59 6.124 -5.844 -2.827 1.00 0.19 C ATOM 852 O ALA A 59 6.617 -5.891 -1.700 1.00 0.21 O ATOM 853 CB ALA A 59 7.627 -5.427 -4.812 1.00 0.20 C ATOM 0 H ALA A 59 5.608 -6.516 -5.750 1.00 0.19 H new ATOM 0 HA ALA A 59 7.498 -7.229 -3.688 1.00 0.17 H new ATOM 0 HB1 ALA A 59 8.381 -4.993 -4.155 1.00 0.20 H new ATOM 0 HB2 ALA A 59 8.117 -5.911 -5.657 1.00 0.20 H new ATOM 0 HB3 ALA A 59 6.968 -4.640 -5.178 1.00 0.20 H new ATOM 859 N ILE A 60 4.978 -5.225 -3.106 1.00 0.21 N ATOM 860 CA ILE A 60 4.236 -4.482 -2.129 1.00 0.22 C ATOM 861 C ILE A 60 3.822 -5.415 -0.994 1.00 0.23 C ATOM 862 O ILE A 60 4.262 -5.181 0.123 1.00 0.30 O ATOM 863 CB ILE A 60 3.126 -3.698 -2.860 1.00 0.21 C ATOM 864 CG1 ILE A 60 3.668 -2.294 -3.147 1.00 0.29 C ATOM 865 CG2 ILE A 60 1.811 -3.585 -2.091 1.00 0.26 C ATOM 866 CD1 ILE A 60 3.048 -1.627 -4.376 1.00 0.55 C ATOM 0 H ILE A 60 4.547 -5.235 -4.030 1.00 0.21 H new ATOM 0 HA ILE A 60 4.820 -3.715 -1.621 1.00 0.22 H new ATOM 0 HB ILE A 60 2.882 -4.252 -3.767 1.00 0.21 H new ATOM 0 HG12 ILE A 60 3.492 -1.663 -2.276 1.00 0.29 H new ATOM 0 HG13 ILE A 60 4.748 -2.354 -3.284 1.00 0.29 H new ATOM 0 HG21 ILE A 60 1.091 -3.018 -2.682 1.00 0.26 H new ATOM 0 HG22 ILE A 60 1.416 -4.582 -1.897 1.00 0.26 H new ATOM 0 HG23 ILE A 60 1.986 -3.074 -1.144 1.00 0.26 H new ATOM 0 HD11 ILE A 60 3.484 -0.637 -4.511 1.00 0.55 H new ATOM 0 HD12 ILE A 60 3.246 -2.235 -5.259 1.00 0.55 H new ATOM 0 HD13 ILE A 60 1.971 -1.533 -4.235 1.00 0.55 H new ATOM 878 N GLN A 61 3.063 -6.487 -1.254 1.00 0.22 N ATOM 879 CA GLN A 61 2.671 -7.448 -0.222 1.00 0.23 C ATOM 880 C GLN A 61 3.861 -7.832 0.660 1.00 0.22 C ATOM 881 O GLN A 61 3.771 -7.750 1.881 1.00 0.22 O ATOM 882 CB GLN A 61 2.080 -8.725 -0.830 1.00 0.26 C ATOM 883 CG GLN A 61 0.551 -8.787 -0.852 1.00 0.32 C ATOM 884 CD GLN A 61 -0.091 -7.995 -1.978 1.00 0.41 C ATOM 885 OE1 GLN A 61 -0.774 -8.555 -2.824 1.00 0.75 O ATOM 886 NE2 GLN A 61 0.092 -6.684 -1.999 1.00 0.45 N ATOM 0 H GLN A 61 2.706 -6.710 -2.183 1.00 0.22 H new ATOM 0 HA GLN A 61 1.910 -6.955 0.384 1.00 0.23 H new ATOM 0 HB2 GLN A 61 2.447 -8.826 -1.851 1.00 0.26 H new ATOM 0 HB3 GLN A 61 2.455 -9.582 -0.271 1.00 0.26 H new ATOM 0 HG2 GLN A 61 0.243 -9.829 -0.935 1.00 0.32 H new ATOM 0 HG3 GLN A 61 0.170 -8.417 0.100 1.00 0.32 H new ATOM 0 HE21 GLN A 61 0.666 -6.238 -1.283 1.00 0.45 H new ATOM 0 HE22 GLN A 61 -0.341 -6.120 -2.731 1.00 0.45 H new ATOM 895 N GLU A 62 4.966 -8.235 0.028 1.00 0.24 N ATOM 896 CA GLU A 62 6.221 -8.517 0.709 1.00 0.28 C ATOM 897 C GLU A 62 6.559 -7.487 1.779 1.00 0.27 C ATOM 898 O GLU A 62 6.758 -7.826 2.947 1.00 0.30 O ATOM 899 CB GLU A 62 7.348 -8.641 -0.333 1.00 0.33 C ATOM 900 CG GLU A 62 8.283 -9.825 -0.078 1.00 0.48 C ATOM 901 CD GLU A 62 9.200 -9.552 1.113 1.00 1.27 C ATOM 902 OE1 GLU A 62 9.772 -8.437 1.141 1.00 2.44 O ATOM 903 OE2 GLU A 62 9.327 -10.432 1.988 1.00 2.25 O ATOM 0 H GLU A 62 5.010 -8.375 -0.981 1.00 0.24 H new ATOM 0 HA GLU A 62 6.111 -9.463 1.239 1.00 0.28 H new ATOM 0 HB2 GLU A 62 6.907 -8.743 -1.324 1.00 0.33 H new ATOM 0 HB3 GLU A 62 7.932 -7.721 -0.337 1.00 0.33 H new ATOM 0 HG2 GLU A 62 7.695 -10.723 0.110 1.00 0.48 H new ATOM 0 HG3 GLU A 62 8.883 -10.017 -0.967 1.00 0.48 H new ATOM 910 N LYS A 63 6.619 -6.212 1.395 1.00 0.27 N ATOM 911 CA LYS A 63 6.913 -5.196 2.379 1.00 0.27 C ATOM 912 C LYS A 63 5.757 -5.021 3.359 1.00 0.22 C ATOM 913 O LYS A 63 6.006 -4.948 4.559 1.00 0.23 O ATOM 914 CB LYS A 63 7.383 -3.898 1.715 1.00 0.33 C ATOM 915 CG LYS A 63 8.806 -3.565 2.192 1.00 0.55 C ATOM 916 CD LYS A 63 9.809 -4.623 1.689 1.00 0.74 C ATOM 917 CE LYS A 63 10.529 -5.368 2.827 1.00 1.22 C ATOM 918 NZ LYS A 63 11.170 -6.605 2.332 1.00 1.91 N ATOM 0 H LYS A 63 6.473 -5.876 0.443 1.00 0.27 H new ATOM 0 HA LYS A 63 7.755 -5.529 2.986 1.00 0.27 H new ATOM 0 HB2 LYS A 63 7.367 -4.005 0.630 1.00 0.33 H new ATOM 0 HB3 LYS A 63 6.704 -3.083 1.965 1.00 0.33 H new ATOM 0 HG2 LYS A 63 9.096 -2.579 1.828 1.00 0.55 H new ATOM 0 HG3 LYS A 63 8.830 -3.522 3.281 1.00 0.55 H new ATOM 0 HD2 LYS A 63 9.282 -5.346 1.067 1.00 0.74 H new ATOM 0 HD3 LYS A 63 10.551 -4.138 1.055 1.00 0.74 H new ATOM 0 HE2 LYS A 63 11.282 -4.718 3.272 1.00 1.22 H new ATOM 0 HE3 LYS A 63 9.815 -5.614 3.613 1.00 1.22 H new ATOM 0 HZ1 LYS A 63 11.849 -6.951 3.039 1.00 1.91 H new ATOM 0 HZ2 LYS A 63 10.443 -7.330 2.166 1.00 1.91 H new ATOM 0 HZ3 LYS A 63 11.669 -6.405 1.442 1.00 1.91 H new ATOM 932 N ILE A 64 4.510 -4.975 2.882 1.00 0.22 N ATOM 933 CA ILE A 64 3.338 -4.782 3.714 1.00 0.21 C ATOM 934 C ILE A 64 3.342 -5.778 4.889 1.00 0.22 C ATOM 935 O ILE A 64 3.147 -5.386 6.041 1.00 0.25 O ATOM 936 CB ILE A 64 2.055 -4.907 2.878 1.00 0.22 C ATOM 937 CG1 ILE A 64 1.883 -3.815 1.811 1.00 0.28 C ATOM 938 CG2 ILE A 64 0.848 -4.867 3.816 1.00 0.30 C ATOM 939 CD1 ILE A 64 1.787 -2.424 2.413 1.00 0.48 C ATOM 0 H ILE A 64 4.292 -5.073 1.890 1.00 0.22 H new ATOM 0 HA ILE A 64 3.366 -3.775 4.129 1.00 0.21 H new ATOM 0 HB ILE A 64 2.132 -5.853 2.342 1.00 0.22 H new ATOM 0 HG12 ILE A 64 2.725 -3.851 1.120 1.00 0.28 H new ATOM 0 HG13 ILE A 64 0.984 -4.018 1.229 1.00 0.28 H new ATOM 0 HG21 ILE A 64 -0.069 -4.955 3.233 1.00 0.30 H new ATOM 0 HG22 ILE A 64 0.909 -5.694 4.523 1.00 0.30 H new ATOM 0 HG23 ILE A 64 0.842 -3.923 4.361 1.00 0.30 H new ATOM 0 HD11 ILE A 64 1.666 -1.690 1.616 1.00 0.48 H new ATOM 0 HD12 ILE A 64 0.929 -2.376 3.083 1.00 0.48 H new ATOM 0 HD13 ILE A 64 2.697 -2.206 2.972 1.00 0.48 H new ATOM 951 N GLU A 65 3.620 -7.058 4.603 1.00 0.21 N ATOM 952 CA GLU A 65 3.780 -8.076 5.631 1.00 0.23 C ATOM 953 C GLU A 65 4.756 -7.588 6.707 1.00 0.29 C ATOM 954 O GLU A 65 4.459 -7.616 7.899 1.00 0.37 O ATOM 955 CB GLU A 65 4.253 -9.377 4.968 1.00 0.23 C ATOM 956 CG GLU A 65 3.076 -10.174 4.382 1.00 0.23 C ATOM 957 CD GLU A 65 2.446 -11.135 5.387 1.00 0.31 C ATOM 958 OE1 GLU A 65 2.625 -10.906 6.604 1.00 1.42 O ATOM 959 OE2 GLU A 65 1.804 -12.097 4.914 1.00 1.41 O ATOM 0 H GLU A 65 3.739 -7.408 3.652 1.00 0.21 H new ATOM 0 HA GLU A 65 2.829 -8.270 6.127 1.00 0.23 H new ATOM 0 HB2 GLU A 65 4.966 -9.145 4.177 1.00 0.23 H new ATOM 0 HB3 GLU A 65 4.779 -9.989 5.701 1.00 0.23 H new ATOM 0 HG2 GLU A 65 2.315 -9.479 4.026 1.00 0.23 H new ATOM 0 HG3 GLU A 65 3.422 -10.738 3.516 1.00 0.23 H new ATOM 966 N LYS A 66 5.929 -7.109 6.290 1.00 0.28 N ATOM 967 CA LYS A 66 6.989 -6.706 7.192 1.00 0.32 C ATOM 968 C LYS A 66 6.682 -5.401 7.925 1.00 0.28 C ATOM 969 O LYS A 66 7.114 -5.227 9.061 1.00 0.33 O ATOM 970 CB LYS A 66 8.298 -6.660 6.413 1.00 0.39 C ATOM 971 CG LYS A 66 9.505 -6.940 7.322 1.00 0.64 C ATOM 972 CD LYS A 66 10.698 -7.472 6.517 1.00 1.17 C ATOM 973 CE LYS A 66 10.558 -8.946 6.083 1.00 1.89 C ATOM 974 NZ LYS A 66 10.613 -9.889 7.222 1.00 3.07 N ATOM 0 H LYS A 66 6.164 -6.992 5.304 1.00 0.28 H new ATOM 0 HA LYS A 66 7.079 -7.444 7.989 1.00 0.32 H new ATOM 0 HB2 LYS A 66 8.269 -7.394 5.608 1.00 0.39 H new ATOM 0 HB3 LYS A 66 8.411 -5.681 5.947 1.00 0.39 H new ATOM 0 HG2 LYS A 66 9.792 -6.025 7.840 1.00 0.64 H new ATOM 0 HG3 LYS A 66 9.227 -7.666 8.086 1.00 0.64 H new ATOM 0 HD2 LYS A 66 10.828 -6.854 5.629 1.00 1.17 H new ATOM 0 HD3 LYS A 66 11.603 -7.365 7.115 1.00 1.17 H new ATOM 0 HE2 LYS A 66 9.613 -9.076 5.555 1.00 1.89 H new ATOM 0 HE3 LYS A 66 11.353 -9.189 5.378 1.00 1.89 H new ATOM 0 HZ1 LYS A 66 10.616 -10.866 6.864 1.00 3.07 H new ATOM 0 HZ2 LYS A 66 11.479 -9.719 7.772 1.00 3.07 H new ATOM 0 HZ3 LYS A 66 9.782 -9.746 7.831 1.00 3.07 H new ATOM 988 N LEU A 67 5.925 -4.496 7.295 1.00 0.25 N ATOM 989 CA LEU A 67 5.313 -3.371 7.981 1.00 0.26 C ATOM 990 C LEU A 67 4.471 -3.862 9.168 1.00 0.28 C ATOM 991 O LEU A 67 4.284 -3.115 10.125 1.00 0.28 O ATOM 992 CB LEU A 67 4.475 -2.552 6.983 1.00 0.24 C ATOM 993 CG LEU A 67 5.227 -1.445 6.231 1.00 0.33 C ATOM 994 CD1 LEU A 67 5.702 -0.359 7.194 1.00 0.95 C ATOM 995 CD2 LEU A 67 6.395 -1.918 5.363 1.00 0.62 C ATOM 0 H LEU A 67 5.724 -4.530 6.296 1.00 0.25 H new ATOM 0 HA LEU A 67 6.090 -2.721 8.383 1.00 0.26 H new ATOM 0 HB2 LEU A 67 4.046 -3.236 6.251 1.00 0.24 H new ATOM 0 HB3 LEU A 67 3.643 -2.099 7.522 1.00 0.24 H new ATOM 0 HG LEU A 67 4.491 -1.043 5.535 1.00 0.33 H new ATOM 0 HD11 LEU A 67 6.232 0.414 6.638 1.00 0.95 H new ATOM 0 HD12 LEU A 67 4.842 0.082 7.698 1.00 0.95 H new ATOM 0 HD13 LEU A 67 6.372 -0.797 7.934 1.00 0.95 H new ATOM 0 HD21 LEU A 67 6.858 -1.059 4.876 1.00 0.62 H new ATOM 0 HD22 LEU A 67 7.132 -2.421 5.988 1.00 0.62 H new ATOM 0 HD23 LEU A 67 6.028 -2.611 4.605 1.00 0.62 H new ATOM 1007 N GLY A 68 3.985 -5.108 9.120 1.00 0.31 N ATOM 1008 CA GLY A 68 3.300 -5.772 10.219 1.00 0.33 C ATOM 1009 C GLY A 68 1.801 -5.839 9.962 1.00 0.31 C ATOM 1010 O GLY A 68 1.018 -5.826 10.911 1.00 0.37 O ATOM 0 H GLY A 68 4.063 -5.693 8.288 1.00 0.31 H new ATOM 0 HA2 GLY A 68 3.697 -6.779 10.345 1.00 0.33 H new ATOM 0 HA3 GLY A 68 3.490 -5.236 11.149 1.00 0.33 H new ATOM 1014 N TYR A 69 1.393 -5.879 8.690 1.00 0.26 N ATOM 1015 CA TYR A 69 -0.012 -5.864 8.305 1.00 0.31 C ATOM 1016 C TYR A 69 -0.166 -6.724 7.069 1.00 0.30 C ATOM 1017 O TYR A 69 0.815 -7.014 6.397 1.00 0.34 O ATOM 1018 CB TYR A 69 -0.451 -4.429 7.993 1.00 0.32 C ATOM 1019 CG TYR A 69 -0.233 -3.453 9.129 1.00 0.33 C ATOM 1020 CD1 TYR A 69 1.035 -2.882 9.317 1.00 1.94 C ATOM 1021 CD2 TYR A 69 -1.295 -3.085 9.971 1.00 1.95 C ATOM 1022 CE1 TYR A 69 1.247 -1.952 10.343 1.00 1.93 C ATOM 1023 CE2 TYR A 69 -1.089 -2.134 10.985 1.00 1.97 C ATOM 1024 CZ TYR A 69 0.191 -1.592 11.192 1.00 0.40 C ATOM 1025 OH TYR A 69 0.404 -0.695 12.195 1.00 0.50 O ATOM 0 H TYR A 69 2.035 -5.923 7.899 1.00 0.26 H new ATOM 0 HA TYR A 69 -0.630 -6.248 9.116 1.00 0.31 H new ATOM 0 HB2 TYR A 69 0.093 -4.077 7.117 1.00 0.32 H new ATOM 0 HB3 TYR A 69 -1.509 -4.433 7.731 1.00 0.32 H new ATOM 0 HD1 TYR A 69 1.852 -3.161 8.667 1.00 1.94 H new ATOM 0 HD2 TYR A 69 -2.269 -3.532 9.839 1.00 1.95 H new ATOM 0 HE1 TYR A 69 2.224 -1.512 10.480 1.00 1.93 H new ATOM 0 HE2 TYR A 69 -1.915 -1.819 11.606 1.00 1.97 H new ATOM 0 HH TYR A 69 -0.430 -0.554 12.690 1.00 0.50 H new ATOM 1035 N HIS A 70 -1.398 -7.113 6.757 1.00 0.33 N ATOM 1036 CA HIS A 70 -1.680 -7.899 5.572 1.00 0.33 C ATOM 1037 C HIS A 70 -2.660 -7.096 4.729 1.00 0.31 C ATOM 1038 O HIS A 70 -3.700 -6.668 5.227 1.00 0.35 O ATOM 1039 CB HIS A 70 -2.186 -9.288 5.985 1.00 0.46 C ATOM 1040 CG HIS A 70 -3.334 -9.817 5.169 1.00 1.76 C ATOM 1041 ND1 HIS A 70 -3.373 -10.008 3.806 1.00 3.38 N ATOM 1042 CD2 HIS A 70 -4.582 -10.079 5.662 1.00 2.15 C ATOM 1043 CE1 HIS A 70 -4.619 -10.401 3.495 1.00 4.31 C ATOM 1044 NE2 HIS A 70 -5.396 -10.454 4.590 1.00 3.58 N ATOM 0 H HIS A 70 -2.221 -6.892 7.318 1.00 0.33 H new ATOM 0 HA HIS A 70 -0.794 -8.087 4.966 1.00 0.33 H new ATOM 0 HB2 HIS A 70 -1.358 -9.994 5.919 1.00 0.46 H new ATOM 0 HB3 HIS A 70 -2.491 -9.251 7.031 1.00 0.46 H new ATOM 0 HD2 HIS A 70 -4.885 -10.009 6.696 1.00 2.15 H new ATOM 0 HE1 HIS A 70 -4.952 -10.643 2.497 1.00 4.31 H new ATOM 0 HE2 HIS A 70 -6.381 -10.715 4.630 1.00 3.58 H new ATOM 1052 N VAL A 71 -2.311 -6.883 3.461 1.00 0.31 N ATOM 1053 CA VAL A 71 -3.207 -6.279 2.484 1.00 0.30 C ATOM 1054 C VAL A 71 -3.933 -7.376 1.699 1.00 0.35 C ATOM 1055 O VAL A 71 -3.327 -8.410 1.411 1.00 0.53 O ATOM 1056 CB VAL A 71 -2.431 -5.277 1.615 1.00 0.34 C ATOM 1057 CG1 VAL A 71 -1.429 -5.941 0.668 1.00 0.47 C ATOM 1058 CG2 VAL A 71 -3.363 -4.365 0.825 1.00 0.39 C ATOM 0 H VAL A 71 -1.395 -7.126 3.084 1.00 0.31 H new ATOM 0 HA VAL A 71 -3.988 -5.700 2.977 1.00 0.30 H new ATOM 0 HB VAL A 71 -1.861 -4.674 2.321 1.00 0.34 H new ATOM 0 HG11 VAL A 71 -0.917 -5.175 0.085 1.00 0.47 H new ATOM 0 HG12 VAL A 71 -0.698 -6.505 1.248 1.00 0.47 H new ATOM 0 HG13 VAL A 71 -1.957 -6.617 -0.005 1.00 0.47 H new ATOM 0 HG21 VAL A 71 -2.772 -3.673 0.225 1.00 0.39 H new ATOM 0 HG22 VAL A 71 -3.992 -4.967 0.170 1.00 0.39 H new ATOM 0 HG23 VAL A 71 -3.992 -3.802 1.515 1.00 0.39 H new ATOM 1068 N VAL A 72 -5.219 -7.175 1.386 1.00 0.26 N ATOM 1069 CA VAL A 72 -5.975 -8.085 0.520 1.00 0.37 C ATOM 1070 C VAL A 72 -5.973 -7.533 -0.902 1.00 0.55 C ATOM 1071 O VAL A 72 -5.802 -6.333 -1.087 1.00 1.02 O ATOM 1072 CB VAL A 72 -7.429 -8.272 0.989 1.00 0.59 C ATOM 1073 CG1 VAL A 72 -7.550 -9.091 2.269 1.00 0.76 C ATOM 1074 CG2 VAL A 72 -8.149 -6.956 1.249 1.00 1.10 C ATOM 0 H VAL A 72 -5.762 -6.381 1.725 1.00 0.26 H new ATOM 0 HA VAL A 72 -5.490 -9.060 0.562 1.00 0.37 H new ATOM 0 HB VAL A 72 -7.892 -8.801 0.156 1.00 0.59 H new ATOM 0 HG11 VAL A 72 -8.601 -9.184 2.543 1.00 0.76 H new ATOM 0 HG12 VAL A 72 -7.128 -10.083 2.108 1.00 0.76 H new ATOM 0 HG13 VAL A 72 -7.008 -8.592 3.073 1.00 0.76 H new ATOM 0 HG21 VAL A 72 -9.169 -7.158 1.577 1.00 1.10 H new ATOM 0 HG22 VAL A 72 -7.622 -6.400 2.024 1.00 1.10 H new ATOM 0 HG23 VAL A 72 -8.172 -6.367 0.332 1.00 1.10 H new