USER MOD reduce.3.24.130724 H: found=0, std=0, add=350, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 348 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= -0.883 X(o=-0.88,f=-0.55) USER MOD Single : A 4 LYS NZ :NH3+ -155:sc= -0.12 (180deg=-0.528) USER MOD Single : A 5 GLN : amide:sc= -0.186 X(o=-0.19,f=-0.23) USER MOD Single : A 6 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.00449) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0.0609 USER MOD Single : A 12 GLN : amide:sc= -0.282 X(o=-0.28,f=-0.28) USER MOD Single : A 18 ASN : amide:sc= -0.0583 X(o=-0.058,f=-0.053) USER MOD Single : A 22 ASN : amide:sc= -0.468 X(o=-0.47,f=-0.19) USER MOD Single : A 23 HIS : no HD1:sc= -2.49! C(o=-2.5!,f=-3.3!) USER MOD Single : A 24 MET CE :methyl -166:sc= 0 (180deg=-0.155) USER MOD Single : A 25 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0795) USER MOD Single : A 28 THR OG1 : rot -78:sc= 0.703 USER MOD Single : A 29 GLN : amide:sc= -1.46 K(o=-1.5,f=-4.2!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -19.605 14.662 1.641 1.00 11.34 N ATOM 2 CA GLY A 1 -19.495 15.256 0.322 1.00 14.15 C ATOM 3 C GLY A 1 -19.638 14.233 -0.789 1.00 62.41 C ATOM 4 O GLY A 1 -18.731 14.061 -1.603 1.00 23.41 O ATOM 0 H1 GLY A 1 -19.501 15.402 2.365 1.00 11.34 H new ATOM 0 H2 GLY A 1 -20.536 14.209 1.741 1.00 11.34 H new ATOM 0 H3 GLY A 1 -18.858 13.949 1.764 1.00 11.34 H new ATOM 0 HA2 GLY A 1 -20.262 16.022 0.207 1.00 14.15 H new ATOM 0 HA3 GLY A 1 -18.530 15.754 0.231 1.00 14.15 H new ATOM 10 N ILE A 2 -20.778 13.553 -0.820 1.00 52.33 N ATOM 11 CA ILE A 2 -21.036 12.542 -1.839 1.00 2.15 C ATOM 12 C ILE A 2 -21.255 13.182 -3.205 1.00 52.51 C ATOM 13 O ILE A 2 -20.996 12.566 -4.240 1.00 63.12 O ATOM 14 CB ILE A 2 -22.265 11.685 -1.482 1.00 32.42 C ATOM 15 CG1 ILE A 2 -22.468 10.587 -2.529 1.00 74.25 C ATOM 16 CG2 ILE A 2 -23.506 12.557 -1.373 1.00 72.13 C ATOM 17 CD1 ILE A 2 -23.278 9.414 -2.024 1.00 12.53 C ATOM 0 H ILE A 2 -21.538 13.683 -0.152 1.00 52.33 H new ATOM 0 HA ILE A 2 -20.155 11.901 -1.879 1.00 2.15 H new ATOM 0 HB ILE A 2 -22.092 11.212 -0.515 1.00 32.42 H new ATOM 0 HG12 ILE A 2 -22.966 11.014 -3.400 1.00 74.25 H new ATOM 0 HG13 ILE A 2 -21.494 10.229 -2.862 1.00 74.25 H new ATOM 0 HG21 ILE A 2 -24.366 11.936 -1.120 1.00 72.13 H new ATOM 0 HG22 ILE A 2 -23.357 13.306 -0.595 1.00 72.13 H new ATOM 0 HG23 ILE A 2 -23.686 13.055 -2.326 1.00 72.13 H new ATOM 0 HD11 ILE A 2 -23.382 8.675 -2.818 1.00 12.53 H new ATOM 0 HD12 ILE A 2 -22.771 8.962 -1.172 1.00 12.53 H new ATOM 0 HD13 ILE A 2 -24.266 9.759 -1.718 1.00 12.53 H new ATOM 29 N HIS A 3 -21.734 14.422 -3.202 1.00 20.22 N ATOM 30 CA HIS A 3 -21.986 15.148 -4.442 1.00 12.23 C ATOM 31 C HIS A 3 -21.291 16.505 -4.429 1.00 23.20 C ATOM 32 O HIS A 3 -21.736 17.450 -5.080 1.00 75.23 O ATOM 33 CB HIS A 3 -23.489 15.333 -4.653 1.00 42.20 C ATOM 34 CG HIS A 3 -24.203 15.854 -3.444 1.00 21.23 C ATOM 35 ND1 HIS A 3 -24.095 17.158 -3.009 1.00 74.44 N ATOM 36 CD2 HIS A 3 -25.041 15.238 -2.577 1.00 35.30 C ATOM 37 CE1 HIS A 3 -24.834 17.321 -1.927 1.00 60.24 C ATOM 38 NE2 HIS A 3 -25.419 16.172 -1.644 1.00 32.45 N ATOM 0 H HIS A 3 -21.955 14.945 -2.355 1.00 20.22 H new ATOM 0 HA HIS A 3 -21.581 14.561 -5.266 1.00 12.23 H new ATOM 0 HB2 HIS A 3 -23.649 16.020 -5.484 1.00 42.20 H new ATOM 0 HB3 HIS A 3 -23.928 14.377 -4.940 1.00 42.20 H new ATOM 0 HD2 HIS A 3 -25.354 14.205 -2.613 1.00 35.30 H new ATOM 0 HE1 HIS A 3 -24.942 18.239 -1.368 1.00 60.24 H new ATOM 0 HE2 HIS A 3 -26.049 16.005 -0.860 1.00 32.45 H new ATOM 46 N LYS A 4 -20.196 16.597 -3.680 1.00 60.44 N ATOM 47 CA LYS A 4 -19.438 17.838 -3.581 1.00 70.33 C ATOM 48 C LYS A 4 -18.098 17.604 -2.891 1.00 71.34 C ATOM 49 O LYS A 4 -18.026 16.913 -1.876 1.00 34.14 O ATOM 50 CB LYS A 4 -20.242 18.891 -2.813 1.00 54.53 C ATOM 51 CG LYS A 4 -19.550 20.240 -2.724 1.00 20.14 C ATOM 52 CD LYS A 4 -20.280 21.180 -1.780 1.00 53.14 C ATOM 53 CE LYS A 4 -21.333 21.998 -2.512 1.00 74.43 C ATOM 54 NZ LYS A 4 -20.721 22.947 -3.485 1.00 14.04 N ATOM 0 H LYS A 4 -19.814 15.826 -3.133 1.00 60.44 H new ATOM 0 HA LYS A 4 -19.248 18.200 -4.592 1.00 70.33 H new ATOM 0 HB2 LYS A 4 -21.210 19.020 -3.296 1.00 54.53 H new ATOM 0 HB3 LYS A 4 -20.435 18.524 -1.805 1.00 54.53 H new ATOM 0 HG2 LYS A 4 -18.525 20.102 -2.381 1.00 20.14 H new ATOM 0 HG3 LYS A 4 -19.496 20.689 -3.716 1.00 20.14 H new ATOM 0 HD2 LYS A 4 -20.753 20.604 -0.985 1.00 53.14 H new ATOM 0 HD3 LYS A 4 -19.563 21.850 -1.305 1.00 53.14 H new ATOM 0 HE2 LYS A 4 -22.013 21.328 -3.037 1.00 74.43 H new ATOM 0 HE3 LYS A 4 -21.929 22.554 -1.788 1.00 74.43 H new ATOM 0 HZ1 LYS A 4 -21.368 23.746 -3.644 1.00 14.04 H new ATOM 0 HZ2 LYS A 4 -19.820 23.301 -3.105 1.00 14.04 H new ATOM 0 HZ3 LYS A 4 -20.548 22.457 -4.386 1.00 14.04 H new ATOM 68 N GLN A 5 -17.041 18.187 -3.448 1.00 74.03 N ATOM 69 CA GLN A 5 -15.704 18.041 -2.885 1.00 44.21 C ATOM 70 C GLN A 5 -15.162 19.387 -2.417 1.00 21.34 C ATOM 71 O GLN A 5 -15.724 20.438 -2.726 1.00 20.12 O ATOM 72 CB GLN A 5 -14.757 17.427 -3.917 1.00 13.30 C ATOM 73 CG GLN A 5 -14.972 15.938 -4.130 1.00 33.13 C ATOM 74 CD GLN A 5 -16.161 15.640 -5.021 1.00 63.05 C ATOM 75 OE1 GLN A 5 -16.249 16.138 -6.144 1.00 54.41 O ATOM 76 NE2 GLN A 5 -17.084 14.825 -4.526 1.00 4.21 N ATOM 0 H GLN A 5 -17.085 18.764 -4.288 1.00 74.03 H new ATOM 0 HA GLN A 5 -15.770 17.377 -2.023 1.00 44.21 H new ATOM 0 HB2 GLN A 5 -14.885 17.944 -4.868 1.00 13.30 H new ATOM 0 HB3 GLN A 5 -13.728 17.595 -3.599 1.00 13.30 H new ATOM 0 HG2 GLN A 5 -14.075 15.505 -4.572 1.00 33.13 H new ATOM 0 HG3 GLN A 5 -15.117 15.454 -3.164 1.00 33.13 H new ATOM 0 HE21 GLN A 5 -16.971 14.435 -3.590 1.00 4.21 H new ATOM 0 HE22 GLN A 5 -17.906 14.589 -5.081 1.00 4.21 H new ATOM 85 N LYS A 6 -14.065 19.349 -1.668 1.00 34.05 N ATOM 86 CA LYS A 6 -13.443 20.565 -1.156 1.00 74.44 C ATOM 87 C LYS A 6 -12.047 20.750 -1.741 1.00 22.44 C ATOM 88 O LYS A 6 -11.561 19.903 -2.491 1.00 4.20 O ATOM 89 CB LYS A 6 -13.366 20.519 0.371 1.00 40.23 C ATOM 90 CG LYS A 6 -12.492 19.398 0.903 1.00 21.22 C ATOM 91 CD LYS A 6 -13.295 18.131 1.146 1.00 74.25 C ATOM 92 CE LYS A 6 -13.835 18.077 2.566 1.00 44.54 C ATOM 93 NZ LYS A 6 -12.783 17.690 3.546 1.00 31.10 N ATOM 0 H LYS A 6 -13.588 18.488 -1.402 1.00 34.05 H new ATOM 0 HA LYS A 6 -14.059 21.413 -1.457 1.00 74.44 H new ATOM 0 HB2 LYS A 6 -12.982 21.472 0.736 1.00 40.23 H new ATOM 0 HB3 LYS A 6 -14.373 20.406 0.774 1.00 40.23 H new ATOM 0 HG2 LYS A 6 -11.691 19.192 0.193 1.00 21.22 H new ATOM 0 HG3 LYS A 6 -12.019 19.714 1.833 1.00 21.22 H new ATOM 0 HD2 LYS A 6 -14.123 18.083 0.439 1.00 74.25 H new ATOM 0 HD3 LYS A 6 -12.667 17.260 0.961 1.00 74.25 H new ATOM 0 HE2 LYS A 6 -14.243 19.051 2.837 1.00 44.54 H new ATOM 0 HE3 LYS A 6 -14.657 17.363 2.615 1.00 44.54 H new ATOM 0 HZ1 LYS A 6 -13.209 17.582 4.488 1.00 31.10 H new ATOM 0 HZ2 LYS A 6 -12.352 16.789 3.255 1.00 31.10 H new ATOM 0 HZ3 LYS A 6 -12.051 18.428 3.580 1.00 31.10 H new ATOM 107 N GLU A 7 -11.406 21.861 -1.392 1.00 3.34 N ATOM 108 CA GLU A 7 -10.065 22.156 -1.882 1.00 10.11 C ATOM 109 C GLU A 7 -9.006 21.667 -0.897 1.00 52.10 C ATOM 110 O GLU A 7 -7.917 21.253 -1.294 1.00 72.42 O ATOM 111 CB GLU A 7 -9.902 23.659 -2.118 1.00 52.33 C ATOM 112 CG GLU A 7 -9.962 24.484 -0.844 1.00 20.42 C ATOM 113 CD GLU A 7 -10.430 25.905 -1.091 1.00 75.14 C ATOM 114 OE1 GLU A 7 -10.109 26.458 -2.163 1.00 62.54 O ATOM 115 OE2 GLU A 7 -11.118 26.465 -0.212 1.00 2.25 O ATOM 0 H GLU A 7 -11.794 22.572 -0.772 1.00 3.34 H new ATOM 0 HA GLU A 7 -9.928 21.631 -2.827 1.00 10.11 H new ATOM 0 HB2 GLU A 7 -8.948 23.839 -2.613 1.00 52.33 H new ATOM 0 HB3 GLU A 7 -10.683 23.998 -2.798 1.00 52.33 H new ATOM 0 HG2 GLU A 7 -10.635 24.002 -0.135 1.00 20.42 H new ATOM 0 HG3 GLU A 7 -8.975 24.506 -0.383 1.00 20.42 H new ATOM 122 N LYS A 8 -9.335 21.717 0.388 1.00 5.30 N ATOM 123 CA LYS A 8 -8.415 21.279 1.432 1.00 44.01 C ATOM 124 C LYS A 8 -8.472 19.765 1.607 1.00 31.31 C ATOM 125 O LYS A 8 -8.892 19.267 2.651 1.00 32.33 O ATOM 126 CB LYS A 8 -8.748 21.970 2.757 1.00 34.23 C ATOM 127 CG LYS A 8 -8.575 23.478 2.717 1.00 11.45 C ATOM 128 CD LYS A 8 -7.117 23.868 2.545 1.00 4.03 C ATOM 129 CE LYS A 8 -6.833 25.241 3.135 1.00 53.42 C ATOM 130 NZ LYS A 8 -6.501 25.165 4.583 1.00 4.34 N ATOM 0 H LYS A 8 -10.233 22.057 0.733 1.00 5.30 H new ATOM 0 HA LYS A 8 -7.404 21.554 1.130 1.00 44.01 H new ATOM 0 HB2 LYS A 8 -9.778 21.738 3.029 1.00 34.23 H new ATOM 0 HB3 LYS A 8 -8.111 21.560 3.541 1.00 34.23 H new ATOM 0 HG2 LYS A 8 -9.162 23.891 1.897 1.00 11.45 H new ATOM 0 HG3 LYS A 8 -8.963 23.914 3.638 1.00 11.45 H new ATOM 0 HD2 LYS A 8 -6.481 23.125 3.027 1.00 4.03 H new ATOM 0 HD3 LYS A 8 -6.862 23.866 1.485 1.00 4.03 H new ATOM 0 HE2 LYS A 8 -6.006 25.703 2.597 1.00 53.42 H new ATOM 0 HE3 LYS A 8 -7.703 25.883 2.995 1.00 53.42 H new ATOM 0 HZ1 LYS A 8 -6.314 26.121 4.947 1.00 4.34 H new ATOM 0 HZ2 LYS A 8 -7.300 24.747 5.101 1.00 4.34 H new ATOM 0 HZ3 LYS A 8 -5.656 24.573 4.715 1.00 4.34 H new ATOM 144 N SER A 9 -8.044 19.038 0.579 1.00 42.12 N ATOM 145 CA SER A 9 -8.048 17.581 0.619 1.00 3.32 C ATOM 146 C SER A 9 -7.305 17.069 1.849 1.00 52.00 C ATOM 147 O SER A 9 -7.869 16.350 2.674 1.00 14.44 O ATOM 148 CB SER A 9 -7.410 17.014 -0.650 1.00 13.24 C ATOM 149 OG SER A 9 -7.669 17.845 -1.768 1.00 25.11 O ATOM 0 H SER A 9 -7.690 19.435 -0.291 1.00 42.12 H new ATOM 0 HA SER A 9 -9.084 17.246 0.677 1.00 3.32 H new ATOM 0 HB2 SER A 9 -6.334 16.917 -0.507 1.00 13.24 H new ATOM 0 HB3 SER A 9 -7.798 16.013 -0.840 1.00 13.24 H new ATOM 0 HG SER A 9 -7.249 17.461 -2.566 1.00 25.11 H new ATOM 155 N ARG A 10 -6.036 17.446 1.965 1.00 30.33 N ATOM 156 CA ARG A 10 -5.213 17.024 3.092 1.00 44.51 C ATOM 157 C ARG A 10 -3.879 17.765 3.100 1.00 54.15 C ATOM 158 O ARG A 10 -3.175 17.806 2.090 1.00 3.03 O ATOM 159 CB ARG A 10 -4.971 15.515 3.038 1.00 44.51 C ATOM 160 CG ARG A 10 -4.656 14.900 4.392 1.00 21.11 C ATOM 161 CD ARG A 10 -5.897 14.813 5.267 1.00 1.33 C ATOM 162 NE ARG A 10 -6.924 13.957 4.678 1.00 20.41 N ATOM 163 CZ ARG A 10 -6.885 12.630 4.717 1.00 71.44 C ATOM 164 NH1 ARG A 10 -5.877 12.010 5.313 1.00 4.33 N ATOM 165 NH2 ARG A 10 -7.857 11.921 4.158 1.00 40.13 N ATOM 0 H ARG A 10 -5.555 18.043 1.292 1.00 30.33 H new ATOM 0 HA ARG A 10 -5.748 17.266 4.010 1.00 44.51 H new ATOM 0 HB2 ARG A 10 -5.854 15.028 2.624 1.00 44.51 H new ATOM 0 HB3 ARG A 10 -4.146 15.312 2.355 1.00 44.51 H new ATOM 0 HG2 ARG A 10 -4.238 13.903 4.252 1.00 21.11 H new ATOM 0 HG3 ARG A 10 -3.895 15.497 4.896 1.00 21.11 H new ATOM 0 HD2 ARG A 10 -5.622 14.426 6.248 1.00 1.33 H new ATOM 0 HD3 ARG A 10 -6.303 15.813 5.421 1.00 1.33 H new ATOM 0 HE ARG A 10 -7.714 14.403 4.211 1.00 20.41 H new ATOM 0 HH11 ARG A 10 -5.128 12.552 5.744 1.00 4.33 H new ATOM 0 HH12 ARG A 10 -5.850 10.991 5.341 1.00 4.33 H new ATOM 0 HH21 ARG A 10 -8.634 12.395 3.698 1.00 40.13 H new ATOM 0 HH22 ARG A 10 -7.827 10.902 4.188 1.00 40.13 H new ATOM 179 N LEU A 11 -3.538 18.348 4.243 1.00 13.41 N ATOM 180 CA LEU A 11 -2.289 19.088 4.382 1.00 32.10 C ATOM 181 C LEU A 11 -1.100 18.235 3.951 1.00 50.31 C ATOM 182 O LEU A 11 -1.182 17.007 3.929 1.00 2.31 O ATOM 183 CB LEU A 11 -2.104 19.548 5.829 1.00 30.24 C ATOM 184 CG LEU A 11 -2.917 20.770 6.254 1.00 44.34 C ATOM 185 CD1 LEU A 11 -3.135 20.769 7.760 1.00 42.45 C ATOM 186 CD2 LEU A 11 -2.223 22.052 5.815 1.00 11.45 C ATOM 0 H LEU A 11 -4.109 18.323 5.088 1.00 13.41 H new ATOM 0 HA LEU A 11 -2.339 19.962 3.733 1.00 32.10 H new ATOM 0 HB2 LEU A 11 -2.361 18.719 6.488 1.00 30.24 H new ATOM 0 HB3 LEU A 11 -1.048 19.766 5.987 1.00 30.24 H new ATOM 0 HG LEU A 11 -3.891 20.722 5.766 1.00 44.34 H new ATOM 0 HD11 LEU A 11 -3.716 21.647 8.044 1.00 42.45 H new ATOM 0 HD12 LEU A 11 -3.675 19.867 8.049 1.00 42.45 H new ATOM 0 HD13 LEU A 11 -2.171 20.792 8.267 1.00 42.45 H new ATOM 0 HD21 LEU A 11 -2.816 22.912 6.126 1.00 11.45 H new ATOM 0 HD22 LEU A 11 -1.236 22.107 6.274 1.00 11.45 H new ATOM 0 HD23 LEU A 11 -2.119 22.056 4.730 1.00 11.45 H new ATOM 198 N GLN A 12 0.003 18.894 3.612 1.00 61.12 N ATOM 199 CA GLN A 12 1.208 18.195 3.183 1.00 1.13 C ATOM 200 C GLN A 12 1.550 17.059 4.144 1.00 70.54 C ATOM 201 O GLN A 12 1.715 15.913 3.731 1.00 72.01 O ATOM 202 CB GLN A 12 2.384 19.171 3.091 1.00 55.42 C ATOM 203 CG GLN A 12 2.486 19.873 1.746 1.00 41.43 C ATOM 204 CD GLN A 12 1.219 20.624 1.383 1.00 1.12 C ATOM 205 OE1 GLN A 12 0.456 20.195 0.517 1.00 33.11 O ATOM 206 NE2 GLN A 12 0.989 21.752 2.044 1.00 41.31 N ATOM 0 H GLN A 12 0.087 19.910 3.626 1.00 61.12 H new ATOM 0 HA GLN A 12 1.019 17.769 2.197 1.00 1.13 H new ATOM 0 HB2 GLN A 12 2.286 19.920 3.876 1.00 55.42 H new ATOM 0 HB3 GLN A 12 3.311 18.630 3.281 1.00 55.42 H new ATOM 0 HG2 GLN A 12 3.324 20.570 1.767 1.00 41.43 H new ATOM 0 HG3 GLN A 12 2.702 19.137 0.972 1.00 41.43 H new ATOM 0 HE21 GLN A 12 1.648 22.071 2.754 1.00 41.31 H new ATOM 0 HE22 GLN A 12 0.153 22.300 1.842 1.00 41.31 H new ATOM 215 N GLY A 13 1.655 17.388 5.427 1.00 52.53 N ATOM 216 CA GLY A 13 1.977 16.385 6.426 1.00 53.01 C ATOM 217 C GLY A 13 1.125 15.139 6.291 1.00 75.40 C ATOM 218 O GLY A 13 1.580 14.033 6.582 1.00 45.52 O ATOM 0 H GLY A 13 1.523 18.331 5.793 1.00 52.53 H new ATOM 0 HA2 GLY A 13 3.029 16.114 6.338 1.00 53.01 H new ATOM 0 HA3 GLY A 13 1.839 16.810 7.420 1.00 53.01 H new ATOM 222 N GLY A 14 -0.116 15.316 5.847 1.00 45.21 N ATOM 223 CA GLY A 14 -1.014 14.188 5.684 1.00 73.02 C ATOM 224 C GLY A 14 -0.370 13.038 4.936 1.00 35.43 C ATOM 225 O GLY A 14 -0.674 11.873 5.192 1.00 72.33 O ATOM 0 H GLY A 14 -0.515 16.221 5.597 1.00 45.21 H new ATOM 0 HA2 GLY A 14 -1.340 13.842 6.665 1.00 73.02 H new ATOM 0 HA3 GLY A 14 -1.906 14.512 5.148 1.00 73.02 H new ATOM 229 N VAL A 15 0.524 13.364 4.007 1.00 13.13 N ATOM 230 CA VAL A 15 1.213 12.349 3.220 1.00 54.01 C ATOM 231 C VAL A 15 1.770 11.244 4.111 1.00 64.04 C ATOM 232 O VAL A 15 1.817 10.078 3.717 1.00 25.13 O ATOM 233 CB VAL A 15 2.365 12.961 2.400 1.00 70.31 C ATOM 234 CG1 VAL A 15 1.833 13.999 1.424 1.00 15.31 C ATOM 235 CG2 VAL A 15 3.410 13.570 3.322 1.00 70.04 C ATOM 0 H VAL A 15 0.788 14.323 3.782 1.00 13.13 H new ATOM 0 HA VAL A 15 0.476 11.924 2.538 1.00 54.01 H new ATOM 0 HB VAL A 15 2.840 12.167 1.825 1.00 70.31 H new ATOM 0 HG11 VAL A 15 2.661 14.420 0.854 1.00 15.31 H new ATOM 0 HG12 VAL A 15 1.125 13.528 0.742 1.00 15.31 H new ATOM 0 HG13 VAL A 15 1.331 14.794 1.976 1.00 15.31 H new ATOM 0 HG21 VAL A 15 4.216 13.998 2.726 1.00 70.04 H new ATOM 0 HG22 VAL A 15 2.951 14.353 3.926 1.00 70.04 H new ATOM 0 HG23 VAL A 15 3.813 12.797 3.976 1.00 70.04 H new ATOM 245 N LEU A 16 2.189 11.619 5.314 1.00 1.20 N ATOM 246 CA LEU A 16 2.742 10.660 6.264 1.00 4.22 C ATOM 247 C LEU A 16 1.846 9.432 6.383 1.00 23.11 C ATOM 248 O LEU A 16 2.326 8.317 6.586 1.00 34.43 O ATOM 249 CB LEU A 16 2.916 11.314 7.637 1.00 53.14 C ATOM 250 CG LEU A 16 4.263 11.992 7.891 1.00 1.24 C ATOM 251 CD1 LEU A 16 4.429 13.206 6.992 1.00 53.53 C ATOM 252 CD2 LEU A 16 4.391 12.389 9.355 1.00 0.54 C ATOM 0 H LEU A 16 2.157 12.580 5.655 1.00 1.20 H new ATOM 0 HA LEU A 16 3.716 10.341 5.894 1.00 4.22 H new ATOM 0 HB2 LEU A 16 2.128 12.056 7.766 1.00 53.14 H new ATOM 0 HB3 LEU A 16 2.765 10.552 8.402 1.00 53.14 H new ATOM 0 HG LEU A 16 5.056 11.282 7.656 1.00 1.24 H new ATOM 0 HD11 LEU A 16 5.393 13.675 7.188 1.00 53.53 H new ATOM 0 HD12 LEU A 16 4.382 12.895 5.948 1.00 53.53 H new ATOM 0 HD13 LEU A 16 3.631 13.920 7.194 1.00 53.53 H new ATOM 0 HD21 LEU A 16 5.355 12.870 9.519 1.00 0.54 H new ATOM 0 HD22 LEU A 16 3.591 13.082 9.615 1.00 0.54 H new ATOM 0 HD23 LEU A 16 4.319 11.500 9.981 1.00 0.54 H new ATOM 264 N VAL A 17 0.540 9.645 6.254 1.00 50.11 N ATOM 265 CA VAL A 17 -0.425 8.555 6.343 1.00 2.13 C ATOM 266 C VAL A 17 -0.006 7.378 5.469 1.00 11.42 C ATOM 267 O VAL A 17 -0.131 6.221 5.867 1.00 20.12 O ATOM 268 CB VAL A 17 -1.833 9.016 5.926 1.00 72.34 C ATOM 269 CG1 VAL A 17 -2.798 7.839 5.910 1.00 65.43 C ATOM 270 CG2 VAL A 17 -2.331 10.113 6.855 1.00 41.22 C ATOM 0 H VAL A 17 0.126 10.562 6.088 1.00 50.11 H new ATOM 0 HA VAL A 17 -0.450 8.238 7.386 1.00 2.13 H new ATOM 0 HB VAL A 17 -1.779 9.424 4.917 1.00 72.34 H new ATOM 0 HG11 VAL A 17 -3.788 8.184 5.613 1.00 65.43 H new ATOM 0 HG12 VAL A 17 -2.447 7.090 5.200 1.00 65.43 H new ATOM 0 HG13 VAL A 17 -2.851 7.398 6.906 1.00 65.43 H new ATOM 0 HG21 VAL A 17 -3.328 10.427 6.546 1.00 41.22 H new ATOM 0 HG22 VAL A 17 -2.371 9.735 7.876 1.00 41.22 H new ATOM 0 HG23 VAL A 17 -1.652 10.964 6.810 1.00 41.22 H new ATOM 280 N ASN A 18 0.490 7.682 4.274 1.00 62.30 N ATOM 281 CA ASN A 18 0.926 6.650 3.342 1.00 25.54 C ATOM 282 C ASN A 18 1.823 5.631 4.040 1.00 35.52 C ATOM 283 O ASN A 18 1.831 4.452 3.687 1.00 40.53 O ATOM 284 CB ASN A 18 1.672 7.279 2.164 1.00 73.41 C ATOM 285 CG ASN A 18 1.117 6.834 0.824 1.00 1.20 C ATOM 286 OD1 ASN A 18 1.823 6.231 0.017 1.00 30.40 O ATOM 287 ND2 ASN A 18 -0.155 7.130 0.583 1.00 3.15 N ATOM 0 H ASN A 18 0.600 8.635 3.929 1.00 62.30 H new ATOM 0 HA ASN A 18 0.041 6.135 2.969 1.00 25.54 H new ATOM 0 HB2 ASN A 18 1.611 8.365 2.237 1.00 73.41 H new ATOM 0 HB3 ASN A 18 2.728 7.014 2.223 1.00 73.41 H new ATOM 0 HD21 ASN A 18 -0.584 6.856 -0.301 1.00 3.15 H new ATOM 0 HD22 ASN A 18 -0.703 7.632 1.282 1.00 3.15 H new ATOM 294 N GLU A 19 2.577 6.096 5.032 1.00 53.22 N ATOM 295 CA GLU A 19 3.477 5.225 5.778 1.00 31.35 C ATOM 296 C GLU A 19 2.764 3.946 6.210 1.00 41.23 C ATOM 297 O GLU A 19 3.378 2.884 6.310 1.00 61.25 O ATOM 298 CB GLU A 19 4.027 5.955 7.005 1.00 12.42 C ATOM 299 CG GLU A 19 3.050 6.014 8.167 1.00 54.52 C ATOM 300 CD GLU A 19 3.316 7.183 9.095 1.00 64.33 C ATOM 301 OE1 GLU A 19 4.501 7.509 9.315 1.00 51.21 O ATOM 302 OE2 GLU A 19 2.338 7.773 9.600 1.00 51.01 O ATOM 0 H GLU A 19 2.582 7.069 5.337 1.00 53.22 H new ATOM 0 HA GLU A 19 4.305 4.954 5.123 1.00 31.35 H new ATOM 0 HB2 GLU A 19 4.940 5.458 7.334 1.00 12.42 H new ATOM 0 HB3 GLU A 19 4.302 6.971 6.720 1.00 12.42 H new ATOM 0 HG2 GLU A 19 2.034 6.087 7.779 1.00 54.52 H new ATOM 0 HG3 GLU A 19 3.109 5.085 8.734 1.00 54.52 H new ATOM 309 N ILE A 20 1.464 4.059 6.465 1.00 21.12 N ATOM 310 CA ILE A 20 0.668 2.913 6.885 1.00 2.53 C ATOM 311 C ILE A 20 0.920 1.708 5.986 1.00 61.24 C ATOM 312 O ILE A 20 0.978 0.570 6.454 1.00 3.20 O ATOM 313 CB ILE A 20 -0.837 3.240 6.877 1.00 62.23 C ATOM 314 CG1 ILE A 20 -1.642 2.056 7.418 1.00 51.01 C ATOM 315 CG2 ILE A 20 -1.293 3.599 5.471 1.00 61.50 C ATOM 316 CD1 ILE A 20 -1.553 1.901 8.920 1.00 72.34 C ATOM 0 H ILE A 20 0.941 4.931 6.388 1.00 21.12 H new ATOM 0 HA ILE A 20 0.974 2.673 7.903 1.00 2.53 H new ATOM 0 HB ILE A 20 -1.010 4.099 7.525 1.00 62.23 H new ATOM 0 HG12 ILE A 20 -2.687 2.178 7.135 1.00 51.01 H new ATOM 0 HG13 ILE A 20 -1.288 1.140 6.945 1.00 51.01 H new ATOM 0 HG21 ILE A 20 -2.359 3.828 5.481 1.00 61.50 H new ATOM 0 HG22 ILE A 20 -0.739 4.469 5.120 1.00 61.50 H new ATOM 0 HG23 ILE A 20 -1.109 2.758 4.803 1.00 61.50 H new ATOM 0 HD11 ILE A 20 -2.147 1.043 9.233 1.00 72.34 H new ATOM 0 HD12 ILE A 20 -0.513 1.747 9.209 1.00 72.34 H new ATOM 0 HD13 ILE A 20 -1.934 2.801 9.402 1.00 72.34 H new ATOM 328 N LEU A 21 1.071 1.965 4.691 1.00 12.54 N ATOM 329 CA LEU A 21 1.319 0.901 3.725 1.00 73.54 C ATOM 330 C LEU A 21 2.485 0.024 4.167 1.00 52.20 C ATOM 331 O LEU A 21 2.452 -1.196 4.010 1.00 73.21 O ATOM 332 CB LEU A 21 1.609 1.496 2.345 1.00 42.20 C ATOM 333 CG LEU A 21 2.942 2.230 2.197 1.00 43.05 C ATOM 334 CD1 LEU A 21 4.040 1.264 1.783 1.00 61.21 C ATOM 335 CD2 LEU A 21 2.818 3.364 1.190 1.00 41.03 C ATOM 0 H LEU A 21 1.026 2.900 4.286 1.00 12.54 H new ATOM 0 HA LEU A 21 0.424 0.281 3.667 1.00 73.54 H new ATOM 0 HB2 LEU A 21 1.577 0.691 1.610 1.00 42.20 H new ATOM 0 HB3 LEU A 21 0.806 2.189 2.094 1.00 42.20 H new ATOM 0 HG LEU A 21 3.209 2.658 3.164 1.00 43.05 H new ATOM 0 HD11 LEU A 21 4.981 1.804 1.683 1.00 61.21 H new ATOM 0 HD12 LEU A 21 4.146 0.488 2.541 1.00 61.21 H new ATOM 0 HD13 LEU A 21 3.781 0.806 0.828 1.00 61.21 H new ATOM 0 HD21 LEU A 21 3.776 3.875 1.098 1.00 41.03 H new ATOM 0 HD22 LEU A 21 2.528 2.959 0.220 1.00 41.03 H new ATOM 0 HD23 LEU A 21 2.061 4.071 1.530 1.00 41.03 H new ATOM 347 N ASN A 22 3.515 0.654 4.724 1.00 54.40 N ATOM 348 CA ASN A 22 4.691 -0.071 5.192 1.00 64.32 C ATOM 349 C ASN A 22 4.289 -1.262 6.056 1.00 50.11 C ATOM 350 O ASN A 22 4.446 -2.415 5.654 1.00 30.12 O ATOM 351 CB ASN A 22 5.608 0.863 5.985 1.00 41.14 C ATOM 352 CG ASN A 22 6.280 1.899 5.105 1.00 35.31 C ATOM 353 OD1 ASN A 22 7.093 1.564 4.243 1.00 64.31 O ATOM 354 ND2 ASN A 22 5.942 3.166 5.318 1.00 21.21 N ATOM 0 H ASN A 22 3.559 1.664 4.862 1.00 54.40 H new ATOM 0 HA ASN A 22 5.228 -0.444 4.320 1.00 64.32 H new ATOM 0 HB2 ASN A 22 5.028 1.368 6.757 1.00 41.14 H new ATOM 0 HB3 ASN A 22 6.370 0.273 6.494 1.00 41.14 H new ATOM 0 HD21 ASN A 22 6.361 3.907 4.756 1.00 21.21 H new ATOM 0 HD22 ASN A 22 5.264 3.398 6.043 1.00 21.21 H new ATOM 361 N HIS A 23 3.769 -0.975 7.245 1.00 21.32 N ATOM 362 CA HIS A 23 3.343 -2.022 8.166 1.00 10.04 C ATOM 363 C HIS A 23 2.307 -2.932 7.513 1.00 61.35 C ATOM 364 O HIS A 23 2.481 -4.149 7.460 1.00 11.31 O ATOM 365 CB HIS A 23 2.766 -1.406 9.440 1.00 1.54 C ATOM 366 CG HIS A 23 3.111 0.041 9.616 1.00 74.13 C ATOM 367 ND1 HIS A 23 2.338 1.065 9.111 1.00 54.55 N ATOM 368 CD2 HIS A 23 4.151 0.634 10.245 1.00 23.33 C ATOM 369 CE1 HIS A 23 2.889 2.224 9.421 1.00 41.23 C ATOM 370 NE2 HIS A 23 3.991 1.991 10.110 1.00 74.04 N ATOM 0 H HIS A 23 3.633 -0.026 7.593 1.00 21.32 H new ATOM 0 HA HIS A 23 4.216 -2.621 8.424 1.00 10.04 H new ATOM 0 HB2 HIS A 23 1.681 -1.513 9.426 1.00 1.54 H new ATOM 0 HB3 HIS A 23 3.131 -1.965 10.302 1.00 1.54 H new ATOM 0 HD2 HIS A 23 4.958 0.133 10.759 1.00 23.33 H new ATOM 0 HE1 HIS A 23 2.504 3.198 9.156 1.00 41.23 H new ATOM 0 HE2 HIS A 23 4.620 2.703 10.481 1.00 74.04 H new ATOM 378 N MET A 24 1.230 -2.332 7.016 1.00 11.33 N ATOM 379 CA MET A 24 0.166 -3.089 6.366 1.00 42.54 C ATOM 380 C MET A 24 0.742 -4.085 5.365 1.00 74.05 C ATOM 381 O MET A 24 0.202 -5.176 5.178 1.00 2.23 O ATOM 382 CB MET A 24 -0.805 -2.140 5.659 1.00 11.54 C ATOM 383 CG MET A 24 -2.036 -1.805 6.486 1.00 61.02 C ATOM 384 SD MET A 24 -3.191 -3.183 6.604 1.00 42.50 S ATOM 385 CE MET A 24 -3.926 -3.150 4.971 1.00 51.14 C ATOM 0 H MET A 24 1.071 -1.325 7.051 1.00 11.33 H new ATOM 0 HA MET A 24 -0.374 -3.644 7.134 1.00 42.54 H new ATOM 0 HB2 MET A 24 -0.282 -1.217 5.410 1.00 11.54 H new ATOM 0 HB3 MET A 24 -1.121 -2.591 4.718 1.00 11.54 H new ATOM 0 HG2 MET A 24 -1.726 -1.509 7.488 1.00 61.02 H new ATOM 0 HG3 MET A 24 -2.544 -0.948 6.044 1.00 61.02 H new ATOM 0 HE1 MET A 24 -4.824 -3.768 4.963 1.00 51.14 H new ATOM 0 HE2 MET A 24 -4.190 -2.125 4.711 1.00 51.14 H new ATOM 0 HE3 MET A 24 -3.213 -3.537 4.243 1.00 51.14 H new ATOM 395 N LYS A 25 1.839 -3.703 4.721 1.00 3.24 N ATOM 396 CA LYS A 25 2.490 -4.562 3.739 1.00 42.24 C ATOM 397 C LYS A 25 2.688 -5.969 4.293 1.00 31.03 C ATOM 398 O LYS A 25 2.517 -6.957 3.580 1.00 35.24 O ATOM 399 CB LYS A 25 3.839 -3.970 3.327 1.00 61.01 C ATOM 400 CG LYS A 25 4.409 -4.579 2.058 1.00 14.30 C ATOM 401 CD LYS A 25 5.826 -5.083 2.269 1.00 21.33 C ATOM 402 CE LYS A 25 6.796 -3.936 2.502 1.00 4.14 C ATOM 403 NZ LYS A 25 7.033 -3.147 1.262 1.00 43.12 N ATOM 0 H LYS A 25 2.297 -2.802 4.862 1.00 3.24 H new ATOM 0 HA LYS A 25 1.845 -4.623 2.863 1.00 42.24 H new ATOM 0 HB2 LYS A 25 3.726 -2.895 3.185 1.00 61.01 H new ATOM 0 HB3 LYS A 25 4.552 -4.111 4.140 1.00 61.01 H new ATOM 0 HG2 LYS A 25 3.774 -5.402 1.732 1.00 14.30 H new ATOM 0 HG3 LYS A 25 4.401 -3.835 1.261 1.00 14.30 H new ATOM 0 HD2 LYS A 25 5.849 -5.760 3.123 1.00 21.33 H new ATOM 0 HD3 LYS A 25 6.142 -5.657 1.398 1.00 21.33 H new ATOM 0 HE2 LYS A 25 6.403 -3.281 3.279 1.00 4.14 H new ATOM 0 HE3 LYS A 25 7.744 -4.331 2.867 1.00 4.14 H new ATOM 0 HZ1 LYS A 25 7.810 -2.474 1.422 1.00 43.12 H new ATOM 0 HZ2 LYS A 25 7.286 -3.790 0.485 1.00 43.12 H new ATOM 0 HZ3 LYS A 25 6.169 -2.625 1.012 1.00 43.12 H new ATOM 417 N ARG A 26 3.047 -6.052 5.570 1.00 60.11 N ATOM 418 CA ARG A 26 3.268 -7.338 6.220 1.00 0.40 C ATOM 419 C ARG A 26 2.099 -8.285 5.964 1.00 43.45 C ATOM 420 O ARG A 26 2.277 -9.499 5.879 1.00 2.03 O ATOM 421 CB ARG A 26 3.463 -7.146 7.725 1.00 13.34 C ATOM 422 CG ARG A 26 2.174 -6.851 8.473 1.00 44.32 C ATOM 423 CD ARG A 26 2.444 -6.133 9.786 1.00 24.40 C ATOM 424 NE ARG A 26 3.400 -6.858 10.619 1.00 44.23 N ATOM 425 CZ ARG A 26 3.913 -6.370 11.743 1.00 41.41 C ATOM 426 NH1 ARG A 26 3.564 -5.163 12.167 1.00 42.05 N ATOM 427 NH2 ARG A 26 4.777 -7.090 12.447 1.00 14.43 N ATOM 0 H ARG A 26 3.191 -5.244 6.175 1.00 60.11 H new ATOM 0 HA ARG A 26 4.170 -7.780 5.797 1.00 0.40 H new ATOM 0 HB2 ARG A 26 3.917 -8.045 8.142 1.00 13.34 H new ATOM 0 HB3 ARG A 26 4.165 -6.328 7.891 1.00 13.34 H new ATOM 0 HG2 ARG A 26 1.522 -6.239 7.850 1.00 44.32 H new ATOM 0 HG3 ARG A 26 1.644 -7.783 8.669 1.00 44.32 H new ATOM 0 HD2 ARG A 26 2.827 -5.133 9.581 1.00 24.40 H new ATOM 0 HD3 ARG A 26 1.508 -6.010 10.331 1.00 24.40 H new ATOM 0 HE ARG A 26 3.689 -7.790 10.321 1.00 44.23 H new ATOM 0 HH11 ARG A 26 2.900 -4.606 11.630 1.00 42.05 H new ATOM 0 HH12 ARG A 26 3.960 -4.792 13.031 1.00 42.05 H new ATOM 0 HH21 ARG A 26 5.048 -8.019 12.125 1.00 14.43 H new ATOM 0 HH22 ARG A 26 5.170 -6.714 13.310 1.00 14.43 H new ATOM 441 N ALA A 27 0.902 -7.718 5.842 1.00 13.25 N ATOM 442 CA ALA A 27 -0.296 -8.512 5.595 1.00 65.24 C ATOM 443 C ALA A 27 -0.491 -8.761 4.103 1.00 64.43 C ATOM 444 O ALA A 27 -1.620 -8.866 3.623 1.00 14.24 O ATOM 445 CB ALA A 27 -1.517 -7.818 6.180 1.00 12.22 C ATOM 0 H ALA A 27 0.737 -6.714 5.910 1.00 13.25 H new ATOM 0 HA ALA A 27 -0.170 -9.478 6.084 1.00 65.24 H new ATOM 0 HB1 ALA A 27 -2.405 -8.421 5.989 1.00 12.22 H new ATOM 0 HB2 ALA A 27 -1.386 -7.696 7.255 1.00 12.22 H new ATOM 0 HB3 ALA A 27 -1.636 -6.839 5.716 1.00 12.22 H new ATOM 451 N THR A 28 0.617 -8.853 3.373 1.00 3.22 N ATOM 452 CA THR A 28 0.567 -9.088 1.937 1.00 34.51 C ATOM 453 C THR A 28 -0.146 -10.396 1.617 1.00 31.01 C ATOM 454 O THR A 28 -0.646 -10.586 0.508 1.00 0.22 O ATOM 455 CB THR A 28 1.981 -9.125 1.324 1.00 21.11 C ATOM 456 OG1 THR A 28 2.945 -9.435 2.337 1.00 34.22 O ATOM 457 CG2 THR A 28 2.326 -7.791 0.680 1.00 60.23 C ATOM 0 H THR A 28 1.559 -8.768 3.754 1.00 3.22 H new ATOM 0 HA THR A 28 0.010 -8.258 1.501 1.00 34.51 H new ATOM 0 HB THR A 28 2.001 -9.897 0.555 1.00 21.11 H new ATOM 0 HG1 THR A 28 3.119 -8.637 2.878 1.00 34.22 H new ATOM 0 HG21 THR A 28 3.328 -7.841 0.254 1.00 60.23 H new ATOM 0 HG22 THR A 28 1.607 -7.571 -0.109 1.00 60.23 H new ATOM 0 HG23 THR A 28 2.290 -7.004 1.433 1.00 60.23 H new ATOM 465 N GLN A 29 -0.191 -11.295 2.595 1.00 62.21 N ATOM 466 CA GLN A 29 -0.844 -12.586 2.417 1.00 31.35 C ATOM 467 C GLN A 29 -2.361 -12.444 2.492 1.00 25.11 C ATOM 468 O GLN A 29 -3.098 -13.370 2.155 1.00 14.04 O ATOM 469 CB GLN A 29 -0.359 -13.577 3.476 1.00 14.54 C ATOM 470 CG GLN A 29 -0.602 -13.111 4.902 1.00 43.43 C ATOM 471 CD GLN A 29 0.670 -12.665 5.596 1.00 51.14 C ATOM 472 OE1 GLN A 29 0.733 -11.570 6.156 1.00 21.14 O ATOM 473 NE2 GLN A 29 1.692 -13.512 5.560 1.00 1.23 N ATOM 0 H GLN A 29 0.217 -11.153 3.519 1.00 62.21 H new ATOM 0 HA GLN A 29 -0.582 -12.964 1.429 1.00 31.35 H new ATOM 0 HB2 GLN A 29 -0.861 -14.533 3.324 1.00 14.54 H new ATOM 0 HB3 GLN A 29 0.708 -13.752 3.337 1.00 14.54 H new ATOM 0 HG2 GLN A 29 -1.315 -12.287 4.894 1.00 43.43 H new ATOM 0 HG3 GLN A 29 -1.057 -13.921 5.472 1.00 43.43 H new ATOM 0 HE21 GLN A 29 1.594 -14.409 5.084 1.00 1.23 H new ATOM 0 HE22 GLN A 29 2.575 -13.266 6.008 1.00 1.23 H new ATOM 482 N ILE A 30 -2.819 -11.279 2.938 1.00 72.14 N ATOM 483 CA ILE A 30 -4.247 -11.015 3.057 1.00 13.44 C ATOM 484 C ILE A 30 -4.566 -9.558 2.744 1.00 44.31 C ATOM 485 O ILE A 30 -4.938 -8.776 3.619 1.00 3.25 O ATOM 486 CB ILE A 30 -4.766 -11.352 4.468 1.00 61.03 C ATOM 487 CG1 ILE A 30 -3.871 -10.710 5.530 1.00 13.24 C ATOM 488 CG2 ILE A 30 -4.832 -12.858 4.664 1.00 14.41 C ATOM 489 CD1 ILE A 30 -4.561 -10.507 6.861 1.00 14.51 C ATOM 0 H ILE A 30 -2.221 -10.503 3.223 1.00 72.14 H new ATOM 0 HA ILE A 30 -4.748 -11.657 2.332 1.00 13.44 H new ATOM 0 HB ILE A 30 -5.773 -10.948 4.574 1.00 61.03 H new ATOM 0 HG12 ILE A 30 -2.991 -11.336 5.678 1.00 13.24 H new ATOM 0 HG13 ILE A 30 -3.519 -9.746 5.162 1.00 13.24 H new ATOM 0 HG21 ILE A 30 -5.201 -13.079 5.666 1.00 14.41 H new ATOM 0 HG22 ILE A 30 -5.506 -13.292 3.926 1.00 14.41 H new ATOM 0 HG23 ILE A 30 -3.837 -13.285 4.541 1.00 14.41 H new ATOM 0 HD11 ILE A 30 -3.866 -10.048 7.565 1.00 14.51 H new ATOM 0 HD12 ILE A 30 -5.425 -9.856 6.727 1.00 14.51 H new ATOM 0 HD13 ILE A 30 -4.889 -11.470 7.251 1.00 14.51 H new ATOM 501 N PRO A 31 -4.420 -9.182 1.465 1.00 13.12 N ATOM 502 CA PRO A 31 -4.689 -7.816 1.006 1.00 15.41 C ATOM 503 C PRO A 31 -6.175 -7.476 1.038 1.00 4.03 C ATOM 504 O PRO A 31 -7.026 -8.359 0.930 1.00 34.40 O ATOM 505 CB PRO A 31 -4.172 -7.818 -0.435 1.00 71.33 C ATOM 506 CG PRO A 31 -4.250 -9.243 -0.864 1.00 63.55 C ATOM 507 CD PRO A 31 -3.981 -10.061 0.369 1.00 34.24 C ATOM 0 HA PRO A 31 -4.213 -7.071 1.643 1.00 15.41 H new ATOM 0 HB2 PRO A 31 -4.780 -7.178 -1.075 1.00 71.33 H new ATOM 0 HB3 PRO A 31 -3.150 -7.444 -0.489 1.00 71.33 H new ATOM 0 HG2 PRO A 31 -5.232 -9.473 -1.278 1.00 63.55 H new ATOM 0 HG3 PRO A 31 -3.517 -9.457 -1.642 1.00 63.55 H new ATOM 0 HD2 PRO A 31 -4.537 -10.998 0.358 1.00 34.24 H new ATOM 0 HD3 PRO A 31 -2.925 -10.318 0.458 1.00 34.24 H new ATOM 515 N SER A 32 -6.480 -6.192 1.188 1.00 61.54 N ATOM 516 CA SER A 32 -7.865 -5.735 1.238 1.00 21.32 C ATOM 517 C SER A 32 -8.120 -4.661 0.185 1.00 50.53 C ATOM 518 O SER A 32 -8.966 -3.785 0.368 1.00 3.32 O ATOM 519 CB SER A 32 -8.195 -5.191 2.629 1.00 61.22 C ATOM 520 OG SER A 32 -7.701 -6.049 3.643 1.00 71.30 O ATOM 0 H SER A 32 -5.787 -5.449 1.277 1.00 61.54 H new ATOM 0 HA SER A 32 -8.511 -6.587 1.027 1.00 21.32 H new ATOM 0 HB2 SER A 32 -7.762 -4.197 2.746 1.00 61.22 H new ATOM 0 HB3 SER A 32 -9.275 -5.083 2.734 1.00 61.22 H new ATOM 0 HG SER A 32 -7.923 -5.678 4.522 1.00 71.30 H new ATOM 526 N TYR A 33 -7.385 -4.736 -0.919 1.00 4.00 N ATOM 527 CA TYR A 33 -7.530 -3.770 -2.001 1.00 63.33 C ATOM 528 C TYR A 33 -8.936 -3.820 -2.592 1.00 22.10 C ATOM 529 O TYR A 33 -9.809 -4.525 -2.087 1.00 52.42 O ATOM 530 CB TYR A 33 -6.495 -4.038 -3.094 1.00 61.01 C ATOM 531 CG TYR A 33 -6.557 -5.440 -3.656 1.00 3.14 C ATOM 532 CD1 TYR A 33 -7.630 -5.850 -4.437 1.00 52.03 C ATOM 533 CD2 TYR A 33 -5.542 -6.356 -3.405 1.00 53.13 C ATOM 534 CE1 TYR A 33 -7.692 -7.131 -4.951 1.00 60.54 C ATOM 535 CE2 TYR A 33 -5.595 -7.638 -3.918 1.00 24.23 C ATOM 536 CZ TYR A 33 -6.671 -8.020 -4.689 1.00 55.04 C ATOM 537 OH TYR A 33 -6.728 -9.297 -5.201 1.00 4.33 O ATOM 0 H TYR A 33 -6.683 -5.456 -1.088 1.00 4.00 H new ATOM 0 HA TYR A 33 -7.364 -2.774 -1.589 1.00 63.33 H new ATOM 0 HB2 TYR A 33 -6.642 -3.324 -3.904 1.00 61.01 H new ATOM 0 HB3 TYR A 33 -5.498 -3.861 -2.690 1.00 61.01 H new ATOM 0 HD1 TYR A 33 -8.430 -5.155 -4.646 1.00 52.03 H new ATOM 0 HD2 TYR A 33 -4.698 -6.061 -2.799 1.00 53.13 H new ATOM 0 HE1 TYR A 33 -8.535 -7.434 -5.554 1.00 60.54 H new ATOM 0 HE2 TYR A 33 -4.797 -8.337 -3.716 1.00 24.23 H new ATOM 0 HH TYR A 33 -5.931 -9.796 -4.925 1.00 4.33 H new ATOM 547 N LYS A 34 -9.145 -3.068 -3.666 1.00 73.14 N ATOM 548 CA LYS A 34 -10.443 -3.026 -4.331 1.00 0.30 C ATOM 549 C LYS A 34 -10.507 -4.045 -5.464 1.00 60.44 C ATOM 550 O LYS A 34 -9.574 -4.163 -6.259 1.00 55.21 O ATOM 551 CB LYS A 34 -10.715 -1.622 -4.876 1.00 50.41 C ATOM 552 CG LYS A 34 -10.102 -1.371 -6.242 1.00 34.31 C ATOM 553 CD LYS A 34 -8.584 -1.332 -6.175 1.00 2.24 C ATOM 554 CE LYS A 34 -8.002 -0.403 -7.229 1.00 52.41 C ATOM 555 NZ LYS A 34 -7.017 0.550 -6.647 1.00 3.21 N ATOM 0 H LYS A 34 -8.432 -2.478 -4.096 1.00 73.14 H new ATOM 0 HA LYS A 34 -11.208 -3.278 -3.597 1.00 0.30 H new ATOM 0 HB2 LYS A 34 -11.792 -1.467 -4.936 1.00 50.41 H new ATOM 0 HB3 LYS A 34 -10.326 -0.886 -4.172 1.00 50.41 H new ATOM 0 HG2 LYS A 34 -10.416 -2.154 -6.932 1.00 34.31 H new ATOM 0 HG3 LYS A 34 -10.474 -0.427 -6.640 1.00 34.31 H new ATOM 0 HD2 LYS A 34 -8.271 -1.001 -5.185 1.00 2.24 H new ATOM 0 HD3 LYS A 34 -8.187 -2.337 -6.316 1.00 2.24 H new ATOM 0 HE2 LYS A 34 -7.519 -0.994 -8.007 1.00 52.41 H new ATOM 0 HE3 LYS A 34 -8.808 0.154 -7.706 1.00 52.41 H new ATOM 0 HZ1 LYS A 34 -6.644 1.165 -7.398 1.00 3.21 H new ATOM 0 HZ2 LYS A 34 -7.484 1.132 -5.922 1.00 3.21 H new ATOM 0 HZ3 LYS A 34 -6.235 0.019 -6.214 1.00 3.21 H new ATOM 569 N LYS A 35 -11.613 -4.777 -5.535 1.00 64.24 N ATOM 570 CA LYS A 35 -11.801 -5.783 -6.573 1.00 44.21 C ATOM 571 C LYS A 35 -12.853 -5.334 -7.582 1.00 63.51 C ATOM 572 O LYS A 35 -13.492 -6.159 -8.236 1.00 65.41 O ATOM 573 CB LYS A 35 -12.215 -7.118 -5.949 1.00 24.02 C ATOM 574 CG LYS A 35 -11.079 -7.838 -5.244 1.00 51.40 C ATOM 575 CD LYS A 35 -11.598 -8.806 -4.194 1.00 43.21 C ATOM 576 CE LYS A 35 -12.121 -10.086 -4.825 1.00 31.31 C ATOM 577 NZ LYS A 35 -12.841 -10.938 -3.839 1.00 4.32 N ATOM 0 H LYS A 35 -12.394 -4.692 -4.885 1.00 64.24 H new ATOM 0 HA LYS A 35 -10.853 -5.911 -7.096 1.00 44.21 H new ATOM 0 HB2 LYS A 35 -13.020 -6.942 -5.236 1.00 24.02 H new ATOM 0 HB3 LYS A 35 -12.616 -7.765 -6.729 1.00 24.02 H new ATOM 0 HG2 LYS A 35 -10.481 -8.381 -5.976 1.00 51.40 H new ATOM 0 HG3 LYS A 35 -10.421 -7.108 -4.773 1.00 51.40 H new ATOM 0 HD2 LYS A 35 -10.799 -9.045 -3.492 1.00 43.21 H new ATOM 0 HD3 LYS A 35 -12.394 -8.330 -3.621 1.00 43.21 H new ATOM 0 HE2 LYS A 35 -12.791 -9.837 -5.648 1.00 31.31 H new ATOM 0 HE3 LYS A 35 -11.289 -10.647 -5.250 1.00 31.31 H new ATOM 0 HZ1 LYS A 35 -13.182 -11.801 -4.309 1.00 4.32 H new ATOM 0 HZ2 LYS A 35 -12.195 -11.197 -3.066 1.00 4.32 H new ATOM 0 HZ3 LYS A 35 -13.650 -10.412 -3.452 1.00 4.32 H new ATOM 591 N LEU A 36 -13.025 -4.023 -7.706 1.00 23.32 N ATOM 592 CA LEU A 36 -13.998 -3.463 -8.638 1.00 44.42 C ATOM 593 C LEU A 36 -13.346 -3.143 -9.979 1.00 31.42 C ATOM 594 O LEU A 36 -14.028 -3.004 -10.994 1.00 52.22 O ATOM 595 CB LEU A 36 -14.629 -2.199 -8.050 1.00 13.42 C ATOM 596 CG LEU A 36 -13.654 -1.123 -7.573 1.00 43.34 C ATOM 597 CD1 LEU A 36 -13.707 0.089 -8.488 1.00 74.44 C ATOM 598 CD2 LEU A 36 -13.963 -0.723 -6.137 1.00 40.23 C ATOM 0 H LEU A 36 -12.503 -3.327 -7.173 1.00 23.32 H new ATOM 0 HA LEU A 36 -14.777 -4.208 -8.802 1.00 44.42 H new ATOM 0 HB2 LEU A 36 -15.284 -1.760 -8.803 1.00 13.42 H new ATOM 0 HB3 LEU A 36 -15.259 -2.489 -7.209 1.00 13.42 H new ATOM 0 HG LEU A 36 -12.645 -1.534 -7.606 1.00 43.34 H new ATOM 0 HD11 LEU A 36 -13.006 0.844 -8.132 1.00 74.44 H new ATOM 0 HD12 LEU A 36 -13.437 -0.208 -9.501 1.00 74.44 H new ATOM 0 HD13 LEU A 36 -14.716 0.501 -8.487 1.00 74.44 H new ATOM 0 HD21 LEU A 36 -13.259 0.044 -5.813 1.00 40.23 H new ATOM 0 HD22 LEU A 36 -14.979 -0.331 -6.079 1.00 40.23 H new ATOM 0 HD23 LEU A 36 -13.873 -1.595 -5.489 1.00 40.23 H new ATOM 610 N ILE A 37 -12.022 -3.030 -9.976 1.00 44.51 N ATOM 611 CA ILE A 37 -11.278 -2.730 -11.192 1.00 65.40 C ATOM 612 C ILE A 37 -10.289 -3.843 -11.520 1.00 41.14 C ATOM 613 O ILE A 37 -9.898 -4.617 -10.647 1.00 25.14 O ATOM 614 CB ILE A 37 -10.513 -1.399 -11.070 1.00 53.23 C ATOM 615 CG1 ILE A 37 -9.503 -1.469 -9.923 1.00 75.51 C ATOM 616 CG2 ILE A 37 -11.485 -0.247 -10.858 1.00 0.05 C ATOM 617 CD1 ILE A 37 -8.129 -1.930 -10.357 1.00 24.21 C ATOM 0 H ILE A 37 -11.443 -3.142 -9.144 1.00 44.51 H new ATOM 0 HA ILE A 37 -12.009 -2.647 -11.997 1.00 65.40 H new ATOM 0 HB ILE A 37 -9.969 -1.223 -11.998 1.00 53.23 H new ATOM 0 HG12 ILE A 37 -9.419 -0.485 -9.463 1.00 75.51 H new ATOM 0 HG13 ILE A 37 -9.880 -2.147 -9.158 1.00 75.51 H new ATOM 0 HG21 ILE A 37 -10.929 0.687 -10.774 1.00 0.05 H new ATOM 0 HG22 ILE A 37 -12.169 -0.187 -11.705 1.00 0.05 H new ATOM 0 HG23 ILE A 37 -12.054 -0.415 -9.944 1.00 0.05 H new ATOM 0 HD11 ILE A 37 -7.464 -1.956 -9.493 1.00 24.21 H new ATOM 0 HD12 ILE A 37 -8.200 -2.928 -10.791 1.00 24.21 H new ATOM 0 HD13 ILE A 37 -7.731 -1.239 -11.100 1.00 24.21 H new ATOM 629 N MET A 38 -9.888 -3.917 -12.785 1.00 31.32 N ATOM 630 CA MET A 38 -8.941 -4.934 -13.228 1.00 14.13 C ATOM 631 C MET A 38 -7.504 -4.470 -13.013 1.00 14.34 C ATOM 632 O MET A 38 -6.710 -5.158 -12.371 1.00 34.53 O ATOM 633 CB MET A 38 -9.167 -5.263 -14.706 1.00 1.10 C ATOM 634 CG MET A 38 -10.352 -6.183 -14.949 1.00 52.42 C ATOM 635 SD MET A 38 -10.331 -6.923 -16.592 1.00 35.13 S ATOM 636 CE MET A 38 -12.068 -6.846 -17.022 1.00 3.42 C ATOM 0 H MET A 38 -10.204 -3.285 -13.521 1.00 31.32 H new ATOM 0 HA MET A 38 -9.107 -5.832 -12.633 1.00 14.13 H new ATOM 0 HB2 MET A 38 -9.319 -4.335 -15.257 1.00 1.10 H new ATOM 0 HB3 MET A 38 -8.267 -5.729 -15.108 1.00 1.10 H new ATOM 0 HG2 MET A 38 -10.353 -6.974 -14.199 1.00 52.42 H new ATOM 0 HG3 MET A 38 -11.276 -5.620 -14.820 1.00 52.42 H new ATOM 0 HE1 MET A 38 -12.216 -7.269 -18.016 1.00 3.42 H new ATOM 0 HE2 MET A 38 -12.648 -7.415 -16.296 1.00 3.42 H new ATOM 0 HE3 MET A 38 -12.398 -5.807 -17.017 1.00 3.42 H new ATOM 646 N TYR A 39 -7.177 -3.301 -13.553 1.00 11.44 N ATOM 647 CA TYR A 39 -5.836 -2.747 -13.421 1.00 24.24 C ATOM 648 C TYR A 39 -5.471 -2.544 -11.954 1.00 24.12 C ATOM 649 O TYR A 39 -4.938 -1.502 -11.576 1.00 4.43 O ATOM 650 CB TYR A 39 -5.733 -1.419 -14.172 1.00 20.40 C ATOM 651 CG TYR A 39 -5.585 -1.580 -15.668 1.00 73.54 C ATOM 652 CD1 TYR A 39 -4.414 -2.084 -16.221 1.00 1.12 C ATOM 653 CD2 TYR A 39 -6.616 -1.226 -16.531 1.00 42.25 C ATOM 654 CE1 TYR A 39 -4.274 -2.231 -17.587 1.00 1.34 C ATOM 655 CE2 TYR A 39 -6.485 -1.372 -17.899 1.00 5.11 C ATOM 656 CZ TYR A 39 -5.312 -1.874 -18.421 1.00 15.34 C ATOM 657 OH TYR A 39 -5.178 -2.020 -19.784 1.00 4.01 O ATOM 658 OXT TYR A 39 -5.766 -3.628 -10.960 1.00 21.26 O ATOM 0 H TYR A 39 -7.823 -2.719 -14.086 1.00 11.44 H new ATOM 0 HA TYR A 39 -5.134 -3.458 -13.856 1.00 24.24 H new ATOM 0 HB2 TYR A 39 -6.623 -0.824 -13.965 1.00 20.40 H new ATOM 0 HB3 TYR A 39 -4.879 -0.860 -13.789 1.00 20.40 H new ATOM 0 HD1 TYR A 39 -3.599 -2.366 -15.571 1.00 1.12 H new ATOM 0 HD2 TYR A 39 -7.535 -0.830 -16.125 1.00 42.25 H new ATOM 0 HE1 TYR A 39 -3.356 -2.623 -18.000 1.00 1.34 H new ATOM 0 HE2 TYR A 39 -7.297 -1.094 -18.555 1.00 5.11 H new ATOM 0 HH TYR A 39 -6.000 -1.724 -20.227 1.00 4.01 H new TER 668 TYR A 39