USER MOD reduce.3.24.130724 H: found=0, std=0, add=757, rem=0, adj=31 USER MOD reduce.3.24.130724 removed 760 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 102 MET CE :methyl 152:sc= -0.33 (180deg=-1.17) USER MOD Set 1.2: A 106 GLN : amide:sc= 0.529 K(o=0.2,f=-0.33) USER MOD Single : A 3 HIS :FLIP no HD1:sc= -0.0313 F(o=-0.72,f=-0.031) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 36:sc= 0.0421 USER MOD Single : A 19 ASN :FLIP amide:sc= -1.49 F(o=-2.5,f=-1.5) USER MOD Single : A 23 SER OG : rot 90:sc= 0.623 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 152:sc= 1.59 USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.107 USER MOD Single : A 36 LYS NZ :NH3+ 151:sc= -0.0354 (180deg=-0.491) USER MOD Single : A 38 HIS : no HD1:sc= -0.216 X(o=-0.22,f=-0.00095) USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.931 USER MOD Single : A 43 SER OG : rot 103:sc= 0.0248 USER MOD Single : A 44 THR OG1 : rot -3:sc= -1.29! USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN :FLIP amide:sc= 0 F(o=-0.76,f=0) USER MOD Single : A 51 THR OG1 : rot -5:sc= -1.77! USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 SER OG : rot 140:sc= 0.00182 USER MOD Single : A 57 LYS NZ :NH3+ -165:sc= -0.0532 (180deg=-0.321) USER MOD Single : A 58 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 59 MET CE :methyl -161:sc= -0.203 (180deg=-0.847) USER MOD Single : A 65 LYS NZ :NH3+ -156:sc= -0.29 (180deg=-1.07) USER MOD Single : A 85 GLN : amide:sc= -1.76 X(o=-1.8,f=-1.9) USER MOD Single : A 87 HIS :FLIP no HD1:sc= -0.211 F(o=-0.98,f=-0.21) USER MOD Single : A 88 MET CE :methyl -151:sc= -1.68 (180deg=-3.52!) USER MOD Single : A 90 SER OG : rot -67:sc= 0.0654 USER MOD Single : A 92 ASN : amide:sc=-0.00411 X(o=-0.0041,f=-0.011) USER MOD Single : A 93 ASN : amide:sc= -2.86! C(o=-2.9!,f=-17!) USER MOD Single : A 95 THR OG1 : rot 180:sc= 0 USER MOD Single : A 97 MET CE :methyl -170:sc= -2.21 (180deg=-2.95) USER MOD Single : A 99 ASN :FLIP amide:sc= -1.28 F(o=-2.7!,f=-1.3) USER MOD Single : A 101 LYS NZ :NH3+ 149:sc= 1.21 (180deg=-0.162) USER MOD Single : A 103 THR OG1 : rot 94:sc= 1.25 USER MOD Single : A 105 GLN :FLIP amide:sc= -0.456 F(o=-1.4,f=-0.46) USER MOD Single : A 109 SER OG : rot 82:sc= 0.217 USER MOD Single : A 111 TYR OH : rot 180:sc= -0.0104 USER MOD ----------------------------------------------------------------- ATOM 28 N HIS A 3 14.505 -2.720 2.800 1.00 0.35 N ATOM 29 CA HIS A 3 13.783 -1.548 2.314 1.00 0.24 C ATOM 30 C HIS A 3 13.842 -1.451 0.788 1.00 0.16 C ATOM 31 O HIS A 3 13.805 -0.367 0.215 1.00 0.19 O ATOM 32 CB HIS A 3 14.295 -0.254 2.988 1.00 0.32 C ATOM 33 CG HIS A 3 15.683 0.191 2.611 1.00 0.71 C ATOM 34 ND1 HIS A 3 16.125 0.891 1.541 1.00 1.12 N flip ATOM 35 CD2 HIS A 3 16.788 -0.023 3.405 1.00 1.43 C flip ATOM 36 CE1 HIS A 3 17.472 1.086 1.704 1.00 1.64 C flip ATOM 37 NE2 HIS A 3 17.847 0.526 2.838 1.00 1.85 N flip ATOM 0 HA HIS A 3 12.735 -1.666 2.591 1.00 0.24 H new ATOM 0 HB2 HIS A 3 13.601 0.553 2.751 1.00 0.32 H new ATOM 0 HB3 HIS A 3 14.263 -0.395 4.068 1.00 0.32 H new ATOM 0 HD2 HIS A 3 16.788 -0.556 4.344 1.00 1.43 H new ATOM 0 HE1 HIS A 3 18.119 1.611 1.017 1.00 1.64 H new ATOM 0 HE2 HIS A 3 18.795 0.518 3.214 1.00 1.85 H new ATOM 46 N SER A 4 13.904 -2.599 0.143 1.00 0.14 N ATOM 47 CA SER A 4 13.912 -2.676 -1.312 1.00 0.13 C ATOM 48 C SER A 4 13.539 -4.092 -1.753 1.00 0.15 C ATOM 49 O SER A 4 13.800 -5.061 -1.035 1.00 0.24 O ATOM 50 CB SER A 4 15.279 -2.281 -1.878 1.00 0.17 C ATOM 51 OG SER A 4 16.306 -3.138 -1.403 1.00 0.95 O ATOM 0 H SER A 4 13.950 -3.506 0.608 1.00 0.14 H new ATOM 0 HA SER A 4 13.176 -1.972 -1.702 1.00 0.13 H new ATOM 0 HB2 SER A 4 15.248 -2.318 -2.967 1.00 0.17 H new ATOM 0 HB3 SER A 4 15.505 -1.252 -1.600 1.00 0.17 H new ATOM 0 HG SER A 4 17.165 -2.861 -1.784 1.00 0.95 H new ATOM 57 N GLY A 5 12.910 -4.206 -2.911 1.00 0.14 N ATOM 58 CA GLY A 5 12.494 -5.498 -3.417 1.00 0.15 C ATOM 59 C GLY A 5 11.718 -5.361 -4.707 1.00 0.15 C ATOM 60 O GLY A 5 10.959 -4.415 -4.870 1.00 0.16 O ATOM 0 H GLY A 5 12.678 -3.418 -3.516 1.00 0.14 H new ATOM 0 HA2 GLY A 5 13.370 -6.125 -3.582 1.00 0.15 H new ATOM 0 HA3 GLY A 5 11.878 -6.001 -2.672 1.00 0.15 H new ATOM 64 N ALA A 6 11.914 -6.288 -5.632 1.00 0.16 N ATOM 65 CA ALA A 6 11.256 -6.210 -6.930 1.00 0.17 C ATOM 66 C ALA A 6 9.763 -6.553 -6.816 1.00 0.21 C ATOM 67 O ALA A 6 9.415 -7.651 -6.384 1.00 0.43 O ATOM 68 CB ALA A 6 11.933 -7.134 -7.926 1.00 0.21 C ATOM 0 H ALA A 6 12.520 -7.100 -5.511 1.00 0.16 H new ATOM 0 HA ALA A 6 11.342 -5.184 -7.288 1.00 0.17 H new ATOM 0 HB1 ALA A 6 11.428 -7.063 -8.890 1.00 0.21 H new ATOM 0 HB2 ALA A 6 12.977 -6.843 -8.041 1.00 0.21 H new ATOM 0 HB3 ALA A 6 11.880 -8.161 -7.564 1.00 0.21 H new ATOM 74 N ALA A 7 8.891 -5.623 -7.210 1.00 0.11 N ATOM 75 CA ALA A 7 7.442 -5.833 -7.113 1.00 0.12 C ATOM 76 C ALA A 7 6.739 -5.557 -8.432 1.00 0.12 C ATOM 77 O ALA A 7 7.264 -4.871 -9.302 1.00 0.13 O ATOM 78 CB ALA A 7 6.823 -4.951 -6.038 1.00 0.12 C ATOM 0 H ALA A 7 9.160 -4.719 -7.598 1.00 0.11 H new ATOM 0 HA ALA A 7 7.305 -6.882 -6.849 1.00 0.12 H new ATOM 0 HB1 ALA A 7 5.749 -5.132 -5.993 1.00 0.12 H new ATOM 0 HB2 ALA A 7 7.271 -5.185 -5.072 1.00 0.12 H new ATOM 0 HB3 ALA A 7 7.005 -3.903 -6.278 1.00 0.12 H new ATOM 84 N ILE A 8 5.536 -6.082 -8.549 1.00 0.15 N ATOM 85 CA ILE A 8 4.698 -5.880 -9.719 1.00 0.19 C ATOM 86 C ILE A 8 3.627 -4.849 -9.398 1.00 0.22 C ATOM 87 O ILE A 8 2.753 -5.086 -8.568 1.00 0.26 O ATOM 88 CB ILE A 8 4.012 -7.201 -10.168 1.00 0.23 C ATOM 89 CG1 ILE A 8 5.024 -8.240 -10.685 1.00 0.26 C ATOM 90 CG2 ILE A 8 2.975 -6.917 -11.238 1.00 0.29 C ATOM 91 CD1 ILE A 8 5.907 -8.854 -9.618 1.00 0.25 C ATOM 0 H ILE A 8 5.107 -6.666 -7.831 1.00 0.15 H new ATOM 0 HA ILE A 8 5.334 -5.532 -10.533 1.00 0.19 H new ATOM 0 HB ILE A 8 3.527 -7.624 -9.288 1.00 0.23 H new ATOM 0 HG12 ILE A 8 4.479 -9.038 -11.189 1.00 0.26 H new ATOM 0 HG13 ILE A 8 5.659 -7.766 -11.434 1.00 0.26 H new ATOM 0 HG21 ILE A 8 2.502 -7.850 -11.543 1.00 0.29 H new ATOM 0 HG22 ILE A 8 2.219 -6.240 -10.841 1.00 0.29 H new ATOM 0 HG23 ILE A 8 3.458 -6.456 -12.100 1.00 0.29 H new ATOM 0 HD11 ILE A 8 6.586 -9.573 -10.077 1.00 0.25 H new ATOM 0 HD12 ILE A 8 6.485 -8.070 -9.129 1.00 0.25 H new ATOM 0 HD13 ILE A 8 5.286 -9.362 -8.880 1.00 0.25 H new ATOM 103 N PHE A 9 3.701 -3.706 -10.048 1.00 0.28 N ATOM 104 CA PHE A 9 2.756 -2.636 -9.793 1.00 0.34 C ATOM 105 C PHE A 9 1.879 -2.415 -11.015 1.00 0.46 C ATOM 106 O PHE A 9 2.308 -1.802 -11.990 1.00 0.52 O ATOM 107 CB PHE A 9 3.510 -1.356 -9.407 1.00 0.35 C ATOM 108 CG PHE A 9 2.657 -0.122 -9.264 1.00 0.40 C ATOM 109 CD1 PHE A 9 1.875 0.076 -8.141 1.00 0.40 C ATOM 110 CD2 PHE A 9 2.664 0.853 -10.248 1.00 0.50 C ATOM 111 CE1 PHE A 9 1.114 1.221 -8.001 1.00 0.45 C ATOM 112 CE2 PHE A 9 1.902 1.998 -10.115 1.00 0.56 C ATOM 113 CZ PHE A 9 1.126 2.182 -8.991 1.00 0.52 C ATOM 0 H PHE A 9 4.404 -3.493 -10.756 1.00 0.28 H new ATOM 0 HA PHE A 9 2.109 -2.912 -8.960 1.00 0.34 H new ATOM 0 HB2 PHE A 9 4.028 -1.530 -8.464 1.00 0.35 H new ATOM 0 HB3 PHE A 9 4.274 -1.164 -10.160 1.00 0.35 H new ATOM 0 HD1 PHE A 9 1.859 -0.674 -7.364 1.00 0.40 H new ATOM 0 HD2 PHE A 9 3.272 0.717 -11.130 1.00 0.50 H new ATOM 0 HE1 PHE A 9 0.510 1.364 -7.117 1.00 0.45 H new ATOM 0 HE2 PHE A 9 1.915 2.748 -10.892 1.00 0.56 H new ATOM 0 HZ PHE A 9 0.529 3.076 -8.885 1.00 0.52 H new ATOM 123 N GLU A 10 0.653 -2.930 -10.949 1.00 0.58 N ATOM 124 CA GLU A 10 -0.302 -2.847 -12.053 1.00 0.73 C ATOM 125 C GLU A 10 0.198 -3.630 -13.257 1.00 0.64 C ATOM 126 O GLU A 10 0.388 -3.084 -14.349 1.00 0.67 O ATOM 127 CB GLU A 10 -0.574 -1.400 -12.449 1.00 0.87 C ATOM 128 CG GLU A 10 -1.024 -0.527 -11.296 1.00 0.98 C ATOM 129 CD GLU A 10 -1.453 0.850 -11.755 1.00 1.21 C ATOM 130 OE1 GLU A 10 -0.598 1.605 -12.268 1.00 1.25 O ATOM 131 OE2 GLU A 10 -2.650 1.182 -11.614 1.00 1.46 O ATOM 0 H GLU A 10 0.293 -3.417 -10.128 1.00 0.58 H new ATOM 0 HA GLU A 10 -1.238 -3.287 -11.708 1.00 0.73 H new ATOM 0 HB2 GLU A 10 0.331 -0.975 -12.883 1.00 0.87 H new ATOM 0 HB3 GLU A 10 -1.338 -1.383 -13.226 1.00 0.87 H new ATOM 0 HG2 GLU A 10 -1.853 -1.010 -10.779 1.00 0.98 H new ATOM 0 HG3 GLU A 10 -0.211 -0.431 -10.576 1.00 0.98 H new ATOM 138 N LYS A 11 0.443 -4.909 -13.013 1.00 0.58 N ATOM 139 CA LYS A 11 0.733 -5.898 -14.057 1.00 0.55 C ATOM 140 C LYS A 11 2.122 -5.737 -14.676 1.00 0.49 C ATOM 141 O LYS A 11 2.558 -6.585 -15.456 1.00 0.56 O ATOM 142 CB LYS A 11 -0.344 -5.867 -15.138 1.00 0.65 C ATOM 143 CG LYS A 11 -1.734 -5.932 -14.547 1.00 0.74 C ATOM 144 CD LYS A 11 -1.994 -7.229 -13.835 1.00 1.29 C ATOM 145 CE LYS A 11 -3.129 -7.080 -12.851 1.00 1.32 C ATOM 146 NZ LYS A 11 -3.384 -8.336 -12.095 1.00 1.91 N ATOM 0 H LYS A 11 0.447 -5.301 -12.071 1.00 0.58 H new ATOM 0 HA LYS A 11 0.727 -6.872 -13.568 1.00 0.55 H new ATOM 0 HB2 LYS A 11 -0.242 -4.956 -15.727 1.00 0.65 H new ATOM 0 HB3 LYS A 11 -0.199 -6.705 -15.820 1.00 0.65 H new ATOM 0 HG2 LYS A 11 -1.868 -5.105 -13.850 1.00 0.74 H new ATOM 0 HG3 LYS A 11 -2.470 -5.803 -15.341 1.00 0.74 H new ATOM 0 HD2 LYS A 11 -2.235 -8.006 -14.561 1.00 1.29 H new ATOM 0 HD3 LYS A 11 -1.093 -7.550 -13.312 1.00 1.29 H new ATOM 0 HE2 LYS A 11 -2.898 -6.277 -12.151 1.00 1.32 H new ATOM 0 HE3 LYS A 11 -4.034 -6.788 -13.384 1.00 1.32 H new ATOM 0 HZ1 LYS A 11 -4.171 -8.188 -11.431 1.00 1.91 H new ATOM 0 HZ2 LYS A 11 -3.630 -9.097 -12.759 1.00 1.91 H new ATOM 0 HZ3 LYS A 11 -2.530 -8.602 -11.565 1.00 1.91 H new ATOM 160 N VAL A 12 2.822 -4.662 -14.342 1.00 0.44 N ATOM 161 CA VAL A 12 4.204 -4.514 -14.769 1.00 0.42 C ATOM 162 C VAL A 12 5.152 -4.890 -13.637 1.00 0.35 C ATOM 163 O VAL A 12 5.033 -4.392 -12.516 1.00 0.30 O ATOM 164 CB VAL A 12 4.542 -3.089 -15.290 1.00 0.47 C ATOM 165 CG1 VAL A 12 3.809 -2.013 -14.507 1.00 0.47 C ATOM 166 CG2 VAL A 12 6.046 -2.858 -15.227 1.00 0.46 C ATOM 0 H VAL A 12 2.461 -3.889 -13.784 1.00 0.44 H new ATOM 0 HA VAL A 12 4.337 -5.195 -15.610 1.00 0.42 H new ATOM 0 HB VAL A 12 4.208 -3.023 -16.325 1.00 0.47 H new ATOM 0 HG11 VAL A 12 4.073 -1.032 -14.902 1.00 0.47 H new ATOM 0 HG12 VAL A 12 2.734 -2.165 -14.600 1.00 0.47 H new ATOM 0 HG13 VAL A 12 4.094 -2.069 -13.457 1.00 0.47 H new ATOM 0 HG21 VAL A 12 6.276 -1.858 -15.594 1.00 0.46 H new ATOM 0 HG22 VAL A 12 6.386 -2.954 -14.196 1.00 0.46 H new ATOM 0 HG23 VAL A 12 6.554 -3.597 -15.847 1.00 0.46 H new ATOM 176 N SER A 13 6.076 -5.788 -13.934 1.00 0.35 N ATOM 177 CA SER A 13 7.075 -6.202 -12.970 1.00 0.30 C ATOM 178 C SER A 13 8.185 -5.159 -12.867 1.00 0.28 C ATOM 179 O SER A 13 8.778 -4.756 -13.871 1.00 0.40 O ATOM 180 CB SER A 13 7.639 -7.567 -13.366 1.00 0.34 C ATOM 181 OG SER A 13 8.005 -7.586 -14.738 1.00 1.02 O ATOM 0 H SER A 13 6.153 -6.246 -14.842 1.00 0.35 H new ATOM 0 HA SER A 13 6.609 -6.289 -11.988 1.00 0.30 H new ATOM 0 HB2 SER A 13 8.508 -7.798 -12.750 1.00 0.34 H new ATOM 0 HB3 SER A 13 6.897 -8.341 -13.173 1.00 0.34 H new ATOM 0 HG SER A 13 8.366 -6.711 -14.992 1.00 1.02 H new ATOM 187 N GLY A 14 8.450 -4.716 -11.652 1.00 0.16 N ATOM 188 CA GLY A 14 9.445 -3.700 -11.436 1.00 0.14 C ATOM 189 C GLY A 14 10.159 -3.861 -10.119 1.00 0.12 C ATOM 190 O GLY A 14 10.203 -4.953 -9.566 1.00 0.14 O ATOM 0 H GLY A 14 7.987 -5.047 -10.806 1.00 0.16 H new ATOM 0 HA2 GLY A 14 10.173 -3.731 -12.246 1.00 0.14 H new ATOM 0 HA3 GLY A 14 8.971 -2.719 -11.471 1.00 0.14 H new ATOM 194 N ILE A 15 10.733 -2.777 -9.625 1.00 0.11 N ATOM 195 CA ILE A 15 11.493 -2.801 -8.392 1.00 0.12 C ATOM 196 C ILE A 15 10.954 -1.783 -7.411 1.00 0.10 C ATOM 197 O ILE A 15 10.341 -0.810 -7.800 1.00 0.08 O ATOM 198 CB ILE A 15 12.982 -2.518 -8.630 1.00 0.15 C ATOM 199 CG1 ILE A 15 13.489 -3.283 -9.850 1.00 0.17 C ATOM 200 CG2 ILE A 15 13.812 -2.874 -7.407 1.00 0.17 C ATOM 201 CD1 ILE A 15 13.556 -4.782 -9.697 1.00 0.19 C ATOM 0 H ILE A 15 10.684 -1.859 -10.068 1.00 0.11 H new ATOM 0 HA ILE A 15 11.390 -3.805 -7.981 1.00 0.12 H new ATOM 0 HB ILE A 15 13.089 -1.449 -8.816 1.00 0.15 H new ATOM 0 HG12 ILE A 15 12.843 -3.051 -10.697 1.00 0.17 H new ATOM 0 HG13 ILE A 15 14.485 -2.916 -10.099 1.00 0.17 H new ATOM 0 HG21 ILE A 15 14.863 -2.663 -7.606 1.00 0.17 H new ATOM 0 HG22 ILE A 15 13.478 -2.282 -6.555 1.00 0.17 H new ATOM 0 HG23 ILE A 15 13.692 -3.934 -7.181 1.00 0.17 H new ATOM 0 HD11 ILE A 15 13.929 -5.226 -10.620 1.00 0.19 H new ATOM 0 HD12 ILE A 15 14.228 -5.034 -8.876 1.00 0.19 H new ATOM 0 HD13 ILE A 15 12.560 -5.171 -9.484 1.00 0.19 H new ATOM 213 N ILE A 16 11.173 -2.028 -6.144 1.00 0.13 N ATOM 214 CA ILE A 16 10.707 -1.144 -5.097 1.00 0.11 C ATOM 215 C ILE A 16 11.837 -0.803 -4.151 1.00 0.12 C ATOM 216 O ILE A 16 12.615 -1.670 -3.764 1.00 0.15 O ATOM 217 CB ILE A 16 9.535 -1.784 -4.326 1.00 0.12 C ATOM 218 CG1 ILE A 16 8.260 -1.043 -4.656 1.00 0.12 C ATOM 219 CG2 ILE A 16 9.759 -1.783 -2.816 1.00 0.13 C ATOM 220 CD1 ILE A 16 7.034 -1.730 -4.129 1.00 0.16 C ATOM 0 H ILE A 16 11.680 -2.846 -5.805 1.00 0.13 H new ATOM 0 HA ILE A 16 10.352 -0.223 -5.559 1.00 0.11 H new ATOM 0 HB ILE A 16 9.462 -2.826 -4.637 1.00 0.12 H new ATOM 0 HG12 ILE A 16 8.313 -0.036 -4.242 1.00 0.12 H new ATOM 0 HG13 ILE A 16 8.176 -0.939 -5.738 1.00 0.12 H new ATOM 0 HG21 ILE A 16 8.905 -2.245 -2.321 1.00 0.13 H new ATOM 0 HG22 ILE A 16 10.662 -2.347 -2.582 1.00 0.13 H new ATOM 0 HG23 ILE A 16 9.871 -0.757 -2.465 1.00 0.13 H new ATOM 0 HD11 ILE A 16 6.150 -1.152 -4.397 1.00 0.16 H new ATOM 0 HD12 ILE A 16 6.961 -2.727 -4.563 1.00 0.16 H new ATOM 0 HD13 ILE A 16 7.100 -1.811 -3.044 1.00 0.16 H new ATOM 232 N ALA A 17 11.960 0.467 -3.833 1.00 0.10 N ATOM 233 CA ALA A 17 12.925 0.902 -2.848 1.00 0.10 C ATOM 234 C ALA A 17 12.333 1.945 -1.911 1.00 0.08 C ATOM 235 O ALA A 17 12.021 3.058 -2.322 1.00 0.08 O ATOM 236 CB ALA A 17 14.169 1.421 -3.535 1.00 0.12 C ATOM 0 H ALA A 17 11.403 1.217 -4.243 1.00 0.10 H new ATOM 0 HA ALA A 17 13.201 0.044 -2.235 1.00 0.10 H new ATOM 0 HB1 ALA A 17 14.890 1.746 -2.785 1.00 0.12 H new ATOM 0 HB2 ALA A 17 14.608 0.628 -4.140 1.00 0.12 H new ATOM 0 HB3 ALA A 17 13.907 2.263 -4.175 1.00 0.12 H new ATOM 242 N ILE A 18 12.175 1.568 -0.657 1.00 0.08 N ATOM 243 CA ILE A 18 11.777 2.488 0.386 1.00 0.08 C ATOM 244 C ILE A 18 13.008 3.200 0.902 1.00 0.09 C ATOM 245 O ILE A 18 13.802 2.624 1.636 1.00 0.18 O ATOM 246 CB ILE A 18 11.142 1.801 1.598 1.00 0.10 C ATOM 247 CG1 ILE A 18 9.969 0.912 1.187 1.00 0.12 C ATOM 248 CG2 ILE A 18 10.716 2.863 2.600 1.00 0.13 C ATOM 249 CD1 ILE A 18 10.368 -0.511 0.890 1.00 0.12 C ATOM 0 H ILE A 18 12.320 0.611 -0.334 1.00 0.08 H new ATOM 0 HA ILE A 18 11.043 3.157 -0.063 1.00 0.08 H new ATOM 0 HB ILE A 18 11.877 1.145 2.064 1.00 0.10 H new ATOM 0 HG12 ILE A 18 9.225 0.914 1.984 1.00 0.12 H new ATOM 0 HG13 ILE A 18 9.492 1.339 0.305 1.00 0.12 H new ATOM 0 HG21 ILE A 18 10.262 2.384 3.467 1.00 0.13 H new ATOM 0 HG22 ILE A 18 11.588 3.435 2.916 1.00 0.13 H new ATOM 0 HG23 ILE A 18 9.992 3.532 2.135 1.00 0.13 H new ATOM 0 HD11 ILE A 18 9.486 -1.084 0.605 1.00 0.12 H new ATOM 0 HD12 ILE A 18 11.089 -0.524 0.072 1.00 0.12 H new ATOM 0 HD13 ILE A 18 10.818 -0.955 1.778 1.00 0.12 H new ATOM 261 N ASN A 19 13.168 4.437 0.530 1.00 0.13 N ATOM 262 CA ASN A 19 14.343 5.178 0.903 1.00 0.18 C ATOM 263 C ASN A 19 13.994 6.230 1.914 1.00 0.20 C ATOM 264 O ASN A 19 13.164 7.096 1.642 1.00 0.21 O ATOM 265 CB ASN A 19 14.969 5.812 -0.348 1.00 0.22 C ATOM 266 CG ASN A 19 15.860 7.003 -0.040 1.00 0.43 C ATOM 267 OD1 ASN A 19 15.276 8.194 -0.069 1.00 1.12 O flip ATOM 268 ND2 ASN A 19 17.054 6.857 0.210 1.00 0.29 N flip ATOM 0 H ASN A 19 12.497 4.958 -0.034 1.00 0.13 H new ATOM 0 HA ASN A 19 15.068 4.501 1.355 1.00 0.18 H new ATOM 0 HB2 ASN A 19 15.553 5.057 -0.875 1.00 0.22 H new ATOM 0 HB3 ASN A 19 14.173 6.128 -1.023 1.00 0.22 H new ATOM 0 HD21 ASN A 19 17.462 5.922 0.222 1.00 0.29 H new ATOM 0 HD22 ASN A 19 17.637 7.671 0.406 1.00 0.29 H new ATOM 275 N GLU A 20 14.590 6.173 3.096 1.00 0.24 N ATOM 276 CA GLU A 20 14.507 7.334 3.924 1.00 0.28 C ATOM 277 C GLU A 20 15.869 8.012 3.895 1.00 0.34 C ATOM 278 O GLU A 20 16.717 7.798 4.763 1.00 0.40 O ATOM 279 CB GLU A 20 14.186 6.928 5.363 1.00 0.33 C ATOM 280 CG GLU A 20 12.940 6.086 5.496 1.00 0.33 C ATOM 281 CD GLU A 20 12.699 5.622 6.912 1.00 0.55 C ATOM 282 OE1 GLU A 20 12.409 6.475 7.776 1.00 0.70 O ATOM 283 OE2 GLU A 20 12.811 4.406 7.172 1.00 0.74 O ATOM 0 H GLU A 20 15.105 5.378 3.475 1.00 0.24 H new ATOM 0 HA GLU A 20 13.724 8.001 3.563 1.00 0.28 H new ATOM 0 HB2 GLU A 20 15.032 6.375 5.772 1.00 0.33 H new ATOM 0 HB3 GLU A 20 14.071 7.828 5.967 1.00 0.33 H new ATOM 0 HG2 GLU A 20 12.079 6.662 5.155 1.00 0.33 H new ATOM 0 HG3 GLU A 20 13.022 5.218 4.842 1.00 0.33 H new ATOM 290 N ASP A 21 16.064 8.808 2.866 1.00 0.35 N ATOM 291 CA ASP A 21 17.030 9.887 2.827 1.00 0.41 C ATOM 292 C ASP A 21 16.257 11.154 2.536 1.00 0.41 C ATOM 293 O ASP A 21 16.726 12.280 2.688 1.00 0.46 O ATOM 294 CB ASP A 21 18.087 9.609 1.755 1.00 0.44 C ATOM 295 CG ASP A 21 19.051 10.759 1.555 1.00 0.51 C ATOM 296 OD1 ASP A 21 20.029 10.859 2.325 1.00 0.59 O ATOM 297 OD2 ASP A 21 18.842 11.562 0.619 1.00 0.53 O ATOM 0 H ASP A 21 15.534 8.719 1.999 1.00 0.35 H new ATOM 0 HA ASP A 21 17.563 9.984 3.773 1.00 0.41 H new ATOM 0 HB2 ASP A 21 18.649 8.716 2.031 1.00 0.44 H new ATOM 0 HB3 ASP A 21 17.589 9.393 0.810 1.00 0.44 H new ATOM 302 N VAL A 22 15.023 10.896 2.134 1.00 0.35 N ATOM 303 CA VAL A 22 14.206 11.814 1.361 1.00 0.33 C ATOM 304 C VAL A 22 13.154 12.505 2.235 1.00 0.31 C ATOM 305 O VAL A 22 13.100 12.278 3.448 1.00 0.30 O ATOM 306 CB VAL A 22 13.525 10.957 0.248 1.00 0.30 C ATOM 307 CG1 VAL A 22 12.579 9.947 0.863 1.00 0.25 C ATOM 308 CG2 VAL A 22 12.796 11.766 -0.810 1.00 0.32 C ATOM 0 H VAL A 22 14.550 10.017 2.343 1.00 0.35 H new ATOM 0 HA VAL A 22 14.817 12.610 0.936 1.00 0.33 H new ATOM 0 HB VAL A 22 14.341 10.451 -0.267 1.00 0.30 H new ATOM 0 HG11 VAL A 22 12.112 9.358 0.074 1.00 0.25 H new ATOM 0 HG12 VAL A 22 13.135 9.287 1.529 1.00 0.25 H new ATOM 0 HG13 VAL A 22 11.808 10.469 1.430 1.00 0.25 H new ATOM 0 HG21 VAL A 22 12.353 11.091 -1.543 1.00 0.32 H new ATOM 0 HG22 VAL A 22 12.010 12.357 -0.339 1.00 0.32 H new ATOM 0 HG23 VAL A 22 13.501 12.432 -1.309 1.00 0.32 H new ATOM 318 N SER A 23 12.355 13.363 1.608 1.00 0.32 N ATOM 319 CA SER A 23 11.150 13.925 2.212 1.00 0.28 C ATOM 320 C SER A 23 10.296 12.773 2.750 1.00 0.18 C ATOM 321 O SER A 23 10.561 11.638 2.365 1.00 0.16 O ATOM 322 CB SER A 23 10.422 14.743 1.142 1.00 0.35 C ATOM 323 OG SER A 23 10.605 14.167 -0.146 1.00 1.31 O ATOM 0 H SER A 23 12.527 13.691 0.658 1.00 0.32 H new ATOM 0 HA SER A 23 11.378 14.587 3.048 1.00 0.28 H new ATOM 0 HB2 SER A 23 9.358 14.791 1.376 1.00 0.35 H new ATOM 0 HB3 SER A 23 10.796 15.767 1.144 1.00 0.35 H new ATOM 0 HG SER A 23 9.892 13.517 -0.318 1.00 1.31 H new ATOM 329 N PRO A 24 9.267 12.993 3.609 1.00 0.16 N ATOM 330 CA PRO A 24 8.807 11.936 4.533 1.00 0.16 C ATOM 331 C PRO A 24 8.672 10.596 3.834 1.00 0.15 C ATOM 332 O PRO A 24 7.884 10.473 2.907 1.00 0.22 O ATOM 333 CB PRO A 24 7.420 12.436 4.950 1.00 0.21 C ATOM 334 CG PRO A 24 7.073 13.439 3.909 1.00 0.19 C ATOM 335 CD PRO A 24 8.365 14.150 3.669 1.00 0.17 C ATOM 0 HA PRO A 24 9.500 11.775 5.359 1.00 0.16 H new ATOM 0 HB2 PRO A 24 6.694 11.623 4.979 1.00 0.21 H new ATOM 0 HB3 PRO A 24 7.439 12.882 5.944 1.00 0.21 H new ATOM 0 HG2 PRO A 24 6.701 12.964 3.001 1.00 0.19 H new ATOM 0 HG3 PRO A 24 6.296 14.122 4.252 1.00 0.19 H new ATOM 0 HD2 PRO A 24 8.361 14.727 2.744 1.00 0.17 H new ATOM 0 HD3 PRO A 24 8.620 14.840 4.474 1.00 0.17 H new ATOM 343 N ALA A 25 9.365 9.596 4.386 1.00 0.15 N ATOM 344 CA ALA A 25 9.887 8.445 3.625 1.00 0.14 C ATOM 345 C ALA A 25 9.197 8.162 2.302 1.00 0.14 C ATOM 346 O ALA A 25 7.982 8.071 2.203 1.00 0.18 O ATOM 347 CB ALA A 25 9.893 7.193 4.453 1.00 0.20 C ATOM 0 H ALA A 25 9.584 9.557 5.381 1.00 0.15 H new ATOM 0 HA ALA A 25 10.904 8.749 3.377 1.00 0.14 H new ATOM 0 HB1 ALA A 25 10.284 6.366 3.860 1.00 0.20 H new ATOM 0 HB2 ALA A 25 10.523 7.340 5.330 1.00 0.20 H new ATOM 0 HB3 ALA A 25 8.876 6.962 4.771 1.00 0.20 H new ATOM 353 N GLU A 26 10.007 7.943 1.299 1.00 0.14 N ATOM 354 CA GLU A 26 9.520 7.677 -0.016 1.00 0.15 C ATOM 355 C GLU A 26 9.840 6.250 -0.428 1.00 0.11 C ATOM 356 O GLU A 26 10.931 5.740 -0.181 1.00 0.13 O ATOM 357 CB GLU A 26 10.129 8.637 -1.037 1.00 0.27 C ATOM 358 CG GLU A 26 9.178 9.686 -1.555 1.00 0.66 C ATOM 359 CD GLU A 26 8.857 10.776 -0.566 1.00 0.71 C ATOM 360 OE1 GLU A 26 7.939 10.594 0.235 1.00 1.14 O ATOM 361 OE2 GLU A 26 9.501 11.851 -0.632 1.00 1.26 O ATOM 0 H GLU A 26 11.024 7.946 1.378 1.00 0.14 H new ATOM 0 HA GLU A 26 8.439 7.819 0.004 1.00 0.15 H new ATOM 0 HB2 GLU A 26 10.986 9.134 -0.583 1.00 0.27 H new ATOM 0 HB3 GLU A 26 10.506 8.059 -1.880 1.00 0.27 H new ATOM 0 HG2 GLU A 26 9.607 10.138 -2.449 1.00 0.66 H new ATOM 0 HG3 GLU A 26 8.250 9.201 -1.857 1.00 0.66 H new ATOM 368 N LEU A 27 8.880 5.628 -1.062 1.00 0.10 N ATOM 369 CA LEU A 27 9.064 4.355 -1.722 1.00 0.09 C ATOM 370 C LEU A 27 9.214 4.651 -3.186 1.00 0.09 C ATOM 371 O LEU A 27 8.541 5.526 -3.709 1.00 0.13 O ATOM 372 CB LEU A 27 7.819 3.501 -1.500 1.00 0.11 C ATOM 373 CG LEU A 27 7.691 2.182 -2.284 1.00 0.10 C ATOM 374 CD1 LEU A 27 6.564 1.404 -1.689 1.00 0.15 C ATOM 375 CD2 LEU A 27 7.378 2.392 -3.764 1.00 0.11 C ATOM 0 H LEU A 27 7.931 5.995 -1.137 1.00 0.10 H new ATOM 0 HA LEU A 27 9.933 3.821 -1.337 1.00 0.09 H new ATOM 0 HB2 LEU A 27 7.764 3.263 -0.438 1.00 0.11 H new ATOM 0 HB3 LEU A 27 6.949 4.114 -1.735 1.00 0.11 H new ATOM 0 HG LEU A 27 8.648 1.665 -2.217 1.00 0.10 H new ATOM 0 HD11 LEU A 27 6.449 0.462 -2.225 1.00 0.15 H new ATOM 0 HD12 LEU A 27 6.777 1.200 -0.639 1.00 0.15 H new ATOM 0 HD13 LEU A 27 5.642 1.981 -1.767 1.00 0.15 H new ATOM 0 HD21 LEU A 27 7.300 1.425 -4.260 1.00 0.11 H new ATOM 0 HD22 LEU A 27 6.434 2.928 -3.864 1.00 0.11 H new ATOM 0 HD23 LEU A 27 8.176 2.974 -4.226 1.00 0.11 H new ATOM 387 N THR A 28 10.063 3.929 -3.849 1.00 0.08 N ATOM 388 CA THR A 28 10.244 4.146 -5.253 1.00 0.09 C ATOM 389 C THR A 28 10.089 2.845 -6.004 1.00 0.08 C ATOM 390 O THR A 28 10.939 1.960 -5.918 1.00 0.10 O ATOM 391 CB THR A 28 11.619 4.756 -5.554 1.00 0.14 C ATOM 392 OG1 THR A 28 11.878 5.849 -4.661 1.00 0.21 O ATOM 393 CG2 THR A 28 11.667 5.245 -6.986 1.00 0.14 C ATOM 0 H THR A 28 10.638 3.189 -3.446 1.00 0.08 H new ATOM 0 HA THR A 28 9.480 4.851 -5.581 1.00 0.09 H new ATOM 0 HB THR A 28 12.382 3.990 -5.412 1.00 0.14 H new ATOM 0 HG1 THR A 28 12.758 6.232 -4.859 1.00 0.21 H new ATOM 0 HG21 THR A 28 12.647 5.676 -7.190 1.00 0.14 H new ATOM 0 HG22 THR A 28 11.491 4.409 -7.662 1.00 0.14 H new ATOM 0 HG23 THR A 28 10.898 6.003 -7.138 1.00 0.14 H new ATOM 401 N TRP A 29 8.991 2.718 -6.717 1.00 0.08 N ATOM 402 CA TRP A 29 8.793 1.567 -7.565 1.00 0.08 C ATOM 403 C TRP A 29 9.322 1.886 -8.945 1.00 0.08 C ATOM 404 O TRP A 29 8.727 2.633 -9.700 1.00 0.12 O ATOM 405 CB TRP A 29 7.323 1.142 -7.631 1.00 0.11 C ATOM 406 CG TRP A 29 7.103 -0.035 -8.536 1.00 0.11 C ATOM 407 CD1 TRP A 29 7.236 -1.360 -8.222 1.00 0.13 C ATOM 408 CD2 TRP A 29 6.729 0.013 -9.911 1.00 0.14 C ATOM 409 NE1 TRP A 29 6.975 -2.134 -9.325 1.00 0.14 N ATOM 410 CE2 TRP A 29 6.661 -1.312 -10.375 1.00 0.14 C ATOM 411 CE3 TRP A 29 6.445 1.054 -10.797 1.00 0.19 C ATOM 412 CZ2 TRP A 29 6.323 -1.620 -11.687 1.00 0.19 C ATOM 413 CZ3 TRP A 29 6.108 0.748 -12.094 1.00 0.24 C ATOM 414 CH2 TRP A 29 6.051 -0.579 -12.530 1.00 0.24 C ATOM 0 H TRP A 29 8.227 3.394 -6.726 1.00 0.08 H new ATOM 0 HA TRP A 29 9.338 0.724 -7.140 1.00 0.08 H new ATOM 0 HB2 TRP A 29 6.975 0.895 -6.628 1.00 0.11 H new ATOM 0 HB3 TRP A 29 6.721 1.981 -7.980 1.00 0.11 H new ATOM 0 HD1 TRP A 29 7.507 -1.741 -7.248 1.00 0.13 H new ATOM 0 HE1 TRP A 29 7.009 -3.153 -9.358 1.00 0.14 H new ATOM 0 HE3 TRP A 29 6.489 2.082 -10.469 1.00 0.19 H new ATOM 0 HZ2 TRP A 29 6.277 -2.644 -12.028 1.00 0.19 H new ATOM 0 HZ3 TRP A 29 5.884 1.545 -12.787 1.00 0.24 H new ATOM 0 HH2 TRP A 29 5.786 -0.786 -13.556 1.00 0.24 H new ATOM 425 N ARG A 30 10.451 1.322 -9.246 1.00 0.10 N ATOM 426 CA ARG A 30 11.120 1.557 -10.497 1.00 0.12 C ATOM 427 C ARG A 30 11.142 0.269 -11.296 1.00 0.13 C ATOM 428 O ARG A 30 11.726 -0.712 -10.857 1.00 0.15 O ATOM 429 CB ARG A 30 12.529 2.065 -10.196 1.00 0.15 C ATOM 430 CG ARG A 30 13.410 2.220 -11.413 1.00 0.21 C ATOM 431 CD ARG A 30 14.348 1.038 -11.554 1.00 0.32 C ATOM 432 NE ARG A 30 15.048 1.030 -12.836 1.00 0.33 N ATOM 433 CZ ARG A 30 15.895 0.071 -13.210 1.00 0.47 C ATOM 434 NH1 ARG A 30 16.175 -0.928 -12.383 1.00 0.87 N ATOM 435 NH2 ARG A 30 16.477 0.123 -14.401 1.00 0.51 N ATOM 0 H ARG A 30 10.943 0.678 -8.626 1.00 0.10 H new ATOM 0 HA ARG A 30 10.600 2.307 -11.092 1.00 0.12 H new ATOM 0 HB2 ARG A 30 12.455 3.028 -9.691 1.00 0.15 H new ATOM 0 HB3 ARG A 30 13.009 1.377 -9.500 1.00 0.15 H new ATOM 0 HG2 ARG A 30 12.791 2.307 -12.306 1.00 0.21 H new ATOM 0 HG3 ARG A 30 13.988 3.141 -11.334 1.00 0.21 H new ATOM 0 HD2 ARG A 30 15.078 1.059 -10.745 1.00 0.32 H new ATOM 0 HD3 ARG A 30 13.781 0.113 -11.447 1.00 0.32 H new ATOM 0 HE ARG A 30 14.879 1.802 -13.481 1.00 0.33 H new ATOM 0 HH11 ARG A 30 15.742 -0.963 -11.460 1.00 0.87 H new ATOM 0 HH12 ARG A 30 16.823 -1.661 -12.670 1.00 0.87 H new ATOM 0 HH21 ARG A 30 16.277 0.898 -15.033 1.00 0.51 H new ATOM 0 HH22 ARG A 30 17.125 -0.612 -14.685 1.00 0.51 H new ATOM 449 N SER A 31 10.495 0.268 -12.455 1.00 0.16 N ATOM 450 CA SER A 31 10.333 -0.948 -13.229 1.00 0.18 C ATOM 451 C SER A 31 11.683 -1.566 -13.553 1.00 0.20 C ATOM 452 O SER A 31 12.684 -0.866 -13.696 1.00 0.24 O ATOM 453 CB SER A 31 9.545 -0.665 -14.512 1.00 0.28 C ATOM 454 OG SER A 31 10.206 0.281 -15.335 1.00 0.75 O ATOM 0 H SER A 31 10.076 1.097 -12.876 1.00 0.16 H new ATOM 0 HA SER A 31 9.770 -1.663 -12.629 1.00 0.18 H new ATOM 0 HB2 SER A 31 9.405 -1.594 -15.065 1.00 0.28 H new ATOM 0 HB3 SER A 31 8.553 -0.294 -14.255 1.00 0.28 H new ATOM 0 HG SER A 31 9.971 0.119 -16.273 1.00 0.75 H new ATOM 460 N THR A 32 11.695 -2.889 -13.644 1.00 0.20 N ATOM 461 CA THR A 32 12.913 -3.648 -13.904 1.00 0.26 C ATOM 462 C THR A 32 13.544 -3.202 -15.227 1.00 0.30 C ATOM 463 O THR A 32 14.756 -3.305 -15.432 1.00 0.38 O ATOM 464 CB THR A 32 12.601 -5.154 -13.968 1.00 0.31 C ATOM 465 OG1 THR A 32 11.746 -5.516 -12.876 1.00 0.31 O ATOM 466 CG2 THR A 32 13.874 -5.983 -13.902 1.00 0.39 C ATOM 0 H THR A 32 10.861 -3.467 -13.540 1.00 0.20 H new ATOM 0 HA THR A 32 13.614 -3.461 -13.090 1.00 0.26 H new ATOM 0 HB THR A 32 12.104 -5.356 -14.917 1.00 0.31 H new ATOM 0 HG1 THR A 32 11.547 -6.475 -12.920 1.00 0.31 H new ATOM 0 HG21 THR A 32 13.621 -7.042 -13.949 1.00 0.39 H new ATOM 0 HG22 THR A 32 14.519 -5.726 -14.742 1.00 0.39 H new ATOM 0 HG23 THR A 32 14.395 -5.776 -12.967 1.00 0.39 H new ATOM 474 N ASP A 33 12.692 -2.712 -16.120 1.00 0.32 N ATOM 475 CA ASP A 33 13.106 -2.179 -17.402 1.00 0.39 C ATOM 476 C ASP A 33 13.601 -0.740 -17.270 1.00 0.37 C ATOM 477 O ASP A 33 14.425 -0.282 -18.060 1.00 0.44 O ATOM 478 CB ASP A 33 11.926 -2.237 -18.368 1.00 0.52 C ATOM 479 CG ASP A 33 10.640 -1.748 -17.735 1.00 1.60 C ATOM 480 OD1 ASP A 33 9.908 -2.564 -17.141 1.00 2.07 O ATOM 481 OD2 ASP A 33 10.343 -0.540 -17.849 1.00 2.33 O ATOM 0 H ASP A 33 11.684 -2.676 -15.968 1.00 0.32 H new ATOM 0 HA ASP A 33 13.931 -2.781 -17.782 1.00 0.39 H new ATOM 0 HB2 ASP A 33 12.149 -1.632 -19.247 1.00 0.52 H new ATOM 0 HB3 ASP A 33 11.792 -3.262 -18.713 1.00 0.52 H new ATOM 486 N GLY A 34 13.093 -0.030 -16.273 1.00 0.36 N ATOM 487 CA GLY A 34 13.520 1.334 -16.032 1.00 0.37 C ATOM 488 C GLY A 34 12.736 2.350 -16.837 1.00 0.42 C ATOM 489 O GLY A 34 13.013 3.548 -16.769 1.00 0.55 O ATOM 0 H GLY A 34 12.388 -0.377 -15.622 1.00 0.36 H new ATOM 0 HA2 GLY A 34 13.415 1.560 -14.971 1.00 0.37 H new ATOM 0 HA3 GLY A 34 14.579 1.426 -16.274 1.00 0.37 H new ATOM 493 N ASP A 35 11.754 1.879 -17.591 1.00 0.45 N ATOM 494 CA ASP A 35 10.964 2.749 -18.456 1.00 0.55 C ATOM 495 C ASP A 35 9.913 3.528 -17.667 1.00 0.46 C ATOM 496 O ASP A 35 9.518 4.624 -18.061 1.00 0.74 O ATOM 497 CB ASP A 35 10.314 1.929 -19.570 1.00 0.73 C ATOM 498 CG ASP A 35 9.254 2.691 -20.338 1.00 0.89 C ATOM 499 OD1 ASP A 35 9.619 3.615 -21.097 1.00 1.13 O ATOM 500 OD2 ASP A 35 8.052 2.385 -20.172 1.00 0.92 O ATOM 0 H ASP A 35 11.483 0.896 -17.623 1.00 0.45 H new ATOM 0 HA ASP A 35 11.636 3.481 -18.903 1.00 0.55 H new ATOM 0 HB2 ASP A 35 11.086 1.596 -20.264 1.00 0.73 H new ATOM 0 HB3 ASP A 35 9.866 1.034 -19.138 1.00 0.73 H new ATOM 505 N LYS A 36 9.485 2.984 -16.535 1.00 0.34 N ATOM 506 CA LYS A 36 8.492 3.655 -15.710 1.00 0.34 C ATOM 507 C LYS A 36 8.867 3.549 -14.238 1.00 0.27 C ATOM 508 O LYS A 36 9.586 2.639 -13.822 1.00 0.34 O ATOM 509 CB LYS A 36 7.091 3.081 -15.949 1.00 0.55 C ATOM 510 CG LYS A 36 6.926 1.668 -15.439 1.00 0.92 C ATOM 511 CD LYS A 36 5.672 1.007 -15.997 1.00 0.90 C ATOM 512 CE LYS A 36 4.408 1.589 -15.382 1.00 1.25 C ATOM 513 NZ LYS A 36 3.181 1.163 -16.108 1.00 2.03 N ATOM 0 H LYS A 36 9.807 2.088 -16.170 1.00 0.34 H new ATOM 0 HA LYS A 36 8.475 4.707 -15.993 1.00 0.34 H new ATOM 0 HB2 LYS A 36 6.356 3.723 -15.463 1.00 0.55 H new ATOM 0 HB3 LYS A 36 6.876 3.101 -17.017 1.00 0.55 H new ATOM 0 HG2 LYS A 36 7.800 1.078 -15.714 1.00 0.92 H new ATOM 0 HG3 LYS A 36 6.878 1.678 -14.350 1.00 0.92 H new ATOM 0 HD2 LYS A 36 5.643 1.136 -17.079 1.00 0.90 H new ATOM 0 HD3 LYS A 36 5.710 -0.065 -15.805 1.00 0.90 H new ATOM 0 HE2 LYS A 36 4.337 1.279 -14.340 1.00 1.25 H new ATOM 0 HE3 LYS A 36 4.472 2.677 -15.387 1.00 1.25 H new ATOM 0 HZ1 LYS A 36 2.378 1.139 -15.448 1.00 2.03 H new ATOM 0 HZ2 LYS A 36 2.979 1.837 -16.874 1.00 2.03 H new ATOM 0 HZ3 LYS A 36 3.327 0.215 -16.510 1.00 2.03 H new ATOM 527 N VAL A 37 8.382 4.494 -13.468 1.00 0.22 N ATOM 528 CA VAL A 37 8.719 4.596 -12.057 1.00 0.21 C ATOM 529 C VAL A 37 7.550 5.212 -11.270 1.00 0.22 C ATOM 530 O VAL A 37 6.865 6.111 -11.761 1.00 0.32 O ATOM 531 CB VAL A 37 10.011 5.429 -11.868 1.00 0.22 C ATOM 532 CG1 VAL A 37 9.782 6.900 -12.177 1.00 0.54 C ATOM 533 CG2 VAL A 37 10.586 5.239 -10.474 1.00 0.55 C ATOM 0 H VAL A 37 7.742 5.217 -13.797 1.00 0.22 H new ATOM 0 HA VAL A 37 8.901 3.594 -11.669 1.00 0.21 H new ATOM 0 HB VAL A 37 10.745 5.060 -12.584 1.00 0.22 H new ATOM 0 HG11 VAL A 37 10.711 7.451 -12.033 1.00 0.54 H new ATOM 0 HG12 VAL A 37 9.453 7.008 -13.211 1.00 0.54 H new ATOM 0 HG13 VAL A 37 9.017 7.297 -11.509 1.00 0.54 H new ATOM 0 HG21 VAL A 37 11.492 5.835 -10.370 1.00 0.55 H new ATOM 0 HG22 VAL A 37 9.854 5.558 -9.732 1.00 0.55 H new ATOM 0 HG23 VAL A 37 10.824 4.187 -10.319 1.00 0.55 H new ATOM 543 N HIS A 38 7.299 4.700 -10.076 1.00 0.17 N ATOM 544 CA HIS A 38 6.298 5.269 -9.190 1.00 0.19 C ATOM 545 C HIS A 38 6.875 5.469 -7.800 1.00 0.17 C ATOM 546 O HIS A 38 7.088 4.507 -7.066 1.00 0.17 O ATOM 547 CB HIS A 38 5.074 4.363 -9.088 1.00 0.25 C ATOM 548 CG HIS A 38 3.961 4.954 -8.267 1.00 0.41 C ATOM 549 ND1 HIS A 38 2.856 5.540 -8.831 1.00 0.52 N ATOM 550 CD2 HIS A 38 3.799 5.076 -6.918 1.00 0.56 C ATOM 551 CE1 HIS A 38 2.066 5.999 -7.882 1.00 0.67 C ATOM 552 NE2 HIS A 38 2.610 5.735 -6.707 1.00 0.69 N ATOM 0 H HIS A 38 7.780 3.884 -9.696 1.00 0.17 H new ATOM 0 HA HIS A 38 5.998 6.229 -9.609 1.00 0.19 H new ATOM 0 HB2 HIS A 38 4.703 4.151 -10.091 1.00 0.25 H new ATOM 0 HB3 HIS A 38 5.372 3.410 -8.651 1.00 0.25 H new ATOM 0 HD2 HIS A 38 4.478 4.721 -6.157 1.00 0.56 H new ATOM 0 HE1 HIS A 38 1.127 6.508 -8.039 1.00 0.67 H new ATOM 0 HE2 HIS A 38 2.216 5.978 -5.798 1.00 0.69 H new ATOM 561 N THR A 39 7.094 6.707 -7.425 1.00 0.18 N ATOM 562 CA THR A 39 7.556 7.007 -6.089 1.00 0.17 C ATOM 563 C THR A 39 6.363 7.409 -5.219 1.00 0.19 C ATOM 564 O THR A 39 5.561 8.257 -5.615 1.00 0.30 O ATOM 565 CB THR A 39 8.592 8.144 -6.100 1.00 0.22 C ATOM 566 OG1 THR A 39 9.634 7.851 -7.040 1.00 0.23 O ATOM 567 CG2 THR A 39 9.196 8.337 -4.719 1.00 0.23 C ATOM 0 H THR A 39 6.960 7.522 -8.024 1.00 0.18 H new ATOM 0 HA THR A 39 8.034 6.116 -5.682 1.00 0.17 H new ATOM 0 HB THR A 39 8.085 9.063 -6.393 1.00 0.22 H new ATOM 0 HG1 THR A 39 10.288 8.581 -7.041 1.00 0.23 H new ATOM 0 HG21 THR A 39 9.926 9.146 -4.751 1.00 0.23 H new ATOM 0 HG22 THR A 39 8.408 8.587 -4.009 1.00 0.23 H new ATOM 0 HG23 THR A 39 9.688 7.416 -4.405 1.00 0.23 H new ATOM 575 N VAL A 40 6.223 6.793 -4.052 1.00 0.13 N ATOM 576 CA VAL A 40 5.092 7.092 -3.182 1.00 0.18 C ATOM 577 C VAL A 40 5.555 7.642 -1.827 1.00 0.11 C ATOM 578 O VAL A 40 6.551 7.181 -1.267 1.00 0.11 O ATOM 579 CB VAL A 40 4.178 5.858 -2.989 1.00 0.30 C ATOM 580 CG1 VAL A 40 4.811 4.834 -2.115 1.00 0.47 C ATOM 581 CG2 VAL A 40 2.822 6.257 -2.452 1.00 0.66 C ATOM 0 H VAL A 40 6.869 6.092 -3.689 1.00 0.13 H new ATOM 0 HA VAL A 40 4.506 7.867 -3.677 1.00 0.18 H new ATOM 0 HB VAL A 40 4.035 5.410 -3.972 1.00 0.30 H new ATOM 0 HG11 VAL A 40 4.138 3.984 -2.004 1.00 0.47 H new ATOM 0 HG12 VAL A 40 5.746 4.500 -2.564 1.00 0.47 H new ATOM 0 HG13 VAL A 40 5.013 5.267 -1.135 1.00 0.47 H new ATOM 0 HG21 VAL A 40 2.204 5.368 -2.328 1.00 0.66 H new ATOM 0 HG22 VAL A 40 2.944 6.752 -1.489 1.00 0.66 H new ATOM 0 HG23 VAL A 40 2.340 6.939 -3.152 1.00 0.66 H new ATOM 591 N VAL A 41 4.832 8.642 -1.319 1.00 0.10 N ATOM 592 CA VAL A 41 5.174 9.296 -0.064 1.00 0.10 C ATOM 593 C VAL A 41 4.499 8.586 1.094 1.00 0.08 C ATOM 594 O VAL A 41 3.282 8.652 1.262 1.00 0.09 O ATOM 595 CB VAL A 41 4.750 10.784 -0.048 1.00 0.13 C ATOM 596 CG1 VAL A 41 5.158 11.454 1.267 1.00 0.14 C ATOM 597 CG2 VAL A 41 5.336 11.520 -1.242 1.00 0.18 C ATOM 0 H VAL A 41 3.996 9.017 -1.768 1.00 0.10 H new ATOM 0 HA VAL A 41 6.258 9.246 0.036 1.00 0.10 H new ATOM 0 HB VAL A 41 3.664 10.831 -0.122 1.00 0.13 H new ATOM 0 HG11 VAL A 41 4.849 12.499 1.254 1.00 0.14 H new ATOM 0 HG12 VAL A 41 4.676 10.943 2.100 1.00 0.14 H new ATOM 0 HG13 VAL A 41 6.240 11.397 1.384 1.00 0.14 H new ATOM 0 HG21 VAL A 41 5.027 12.565 -1.213 1.00 0.18 H new ATOM 0 HG22 VAL A 41 6.424 11.463 -1.207 1.00 0.18 H new ATOM 0 HG23 VAL A 41 4.978 11.061 -2.164 1.00 0.18 H new ATOM 607 N LEU A 42 5.306 7.915 1.876 1.00 0.08 N ATOM 608 CA LEU A 42 4.849 7.159 3.046 1.00 0.09 C ATOM 609 C LEU A 42 4.012 8.004 4.002 1.00 0.10 C ATOM 610 O LEU A 42 3.121 7.486 4.664 1.00 0.12 O ATOM 611 CB LEU A 42 6.033 6.582 3.815 1.00 0.10 C ATOM 612 CG LEU A 42 6.590 5.257 3.296 1.00 0.10 C ATOM 613 CD1 LEU A 42 5.673 4.134 3.727 1.00 0.12 C ATOM 614 CD2 LEU A 42 6.751 5.260 1.781 1.00 0.10 C ATOM 0 H LEU A 42 6.314 7.869 1.728 1.00 0.08 H new ATOM 0 HA LEU A 42 4.222 6.356 2.659 1.00 0.09 H new ATOM 0 HB2 LEU A 42 6.837 7.318 3.810 1.00 0.10 H new ATOM 0 HB3 LEU A 42 5.733 6.445 4.854 1.00 0.10 H new ATOM 0 HG LEU A 42 7.583 5.112 3.721 1.00 0.10 H new ATOM 0 HD11 LEU A 42 6.063 3.185 3.361 1.00 0.12 H new ATOM 0 HD12 LEU A 42 5.617 4.107 4.815 1.00 0.12 H new ATOM 0 HD13 LEU A 42 4.677 4.300 3.316 1.00 0.12 H new ATOM 0 HD21 LEU A 42 7.150 4.299 1.456 1.00 0.10 H new ATOM 0 HD22 LEU A 42 5.781 5.428 1.312 1.00 0.10 H new ATOM 0 HD23 LEU A 42 7.438 6.055 1.490 1.00 0.10 H new ATOM 626 N SER A 43 4.301 9.293 4.087 1.00 0.12 N ATOM 627 CA SER A 43 3.558 10.162 4.993 1.00 0.15 C ATOM 628 C SER A 43 2.186 10.496 4.426 1.00 0.14 C ATOM 629 O SER A 43 1.220 10.655 5.171 1.00 0.17 O ATOM 630 CB SER A 43 4.342 11.430 5.295 1.00 0.20 C ATOM 631 OG SER A 43 3.548 12.403 5.948 1.00 1.06 O ATOM 0 H SER A 43 5.033 9.758 3.550 1.00 0.12 H new ATOM 0 HA SER A 43 3.413 9.623 5.929 1.00 0.15 H new ATOM 0 HB2 SER A 43 5.201 11.185 5.920 1.00 0.20 H new ATOM 0 HB3 SER A 43 4.732 11.845 4.366 1.00 0.20 H new ATOM 0 HG SER A 43 3.762 12.411 6.904 1.00 1.06 H new ATOM 637 N THR A 44 2.098 10.610 3.107 1.00 0.13 N ATOM 638 CA THR A 44 0.804 10.776 2.460 1.00 0.14 C ATOM 639 C THR A 44 0.048 9.450 2.462 1.00 0.13 C ATOM 640 O THR A 44 -1.130 9.395 2.141 1.00 0.18 O ATOM 641 CB THR A 44 0.931 11.309 1.017 1.00 0.16 C ATOM 642 OG1 THR A 44 1.718 10.421 0.217 1.00 0.17 O ATOM 643 CG2 THR A 44 1.563 12.690 1.005 1.00 0.20 C ATOM 0 H THR A 44 2.896 10.591 2.472 1.00 0.13 H new ATOM 0 HA THR A 44 0.249 11.520 3.031 1.00 0.14 H new ATOM 0 HB THR A 44 -0.074 11.373 0.599 1.00 0.16 H new ATOM 0 HG1 THR A 44 2.050 9.686 0.774 1.00 0.17 H new ATOM 0 HG21 THR A 44 1.642 13.045 -0.023 1.00 0.20 H new ATOM 0 HG22 THR A 44 0.944 13.378 1.580 1.00 0.20 H new ATOM 0 HG23 THR A 44 2.557 12.639 1.449 1.00 0.20 H new ATOM 651 N ILE A 45 0.753 8.382 2.811 1.00 0.11 N ATOM 652 CA ILE A 45 0.147 7.078 3.019 1.00 0.12 C ATOM 653 C ILE A 45 -0.415 6.972 4.436 1.00 0.16 C ATOM 654 O ILE A 45 0.306 7.138 5.415 1.00 0.23 O ATOM 655 CB ILE A 45 1.181 5.953 2.797 1.00 0.12 C ATOM 656 CG1 ILE A 45 1.791 6.050 1.401 1.00 0.10 C ATOM 657 CG2 ILE A 45 0.538 4.594 2.982 1.00 0.16 C ATOM 658 CD1 ILE A 45 0.795 5.795 0.289 1.00 0.10 C ATOM 0 H ILE A 45 1.762 8.398 2.957 1.00 0.11 H new ATOM 0 HA ILE A 45 -0.663 6.966 2.298 1.00 0.12 H new ATOM 0 HB ILE A 45 1.973 6.073 3.536 1.00 0.12 H new ATOM 0 HG12 ILE A 45 2.224 7.042 1.270 1.00 0.10 H new ATOM 0 HG13 ILE A 45 2.607 5.332 1.319 1.00 0.10 H new ATOM 0 HG21 ILE A 45 1.283 3.814 2.821 1.00 0.16 H new ATOM 0 HG22 ILE A 45 0.141 4.514 3.994 1.00 0.16 H new ATOM 0 HG23 ILE A 45 -0.273 4.474 2.264 1.00 0.16 H new ATOM 0 HD11 ILE A 45 1.296 5.880 -0.675 1.00 0.10 H new ATOM 0 HD12 ILE A 45 0.380 4.793 0.395 1.00 0.10 H new ATOM 0 HD13 ILE A 45 -0.009 6.529 0.346 1.00 0.10 H new ATOM 670 N ASP A 46 -1.711 6.718 4.533 1.00 0.16 N ATOM 671 CA ASP A 46 -2.376 6.562 5.824 1.00 0.22 C ATOM 672 C ASP A 46 -2.270 5.132 6.336 1.00 0.22 C ATOM 673 O ASP A 46 -2.036 4.896 7.525 1.00 0.28 O ATOM 674 CB ASP A 46 -3.848 6.957 5.703 1.00 0.28 C ATOM 675 CG ASP A 46 -4.642 6.688 6.961 1.00 0.46 C ATOM 676 OD1 ASP A 46 -4.163 7.032 8.057 1.00 0.70 O ATOM 677 OD2 ASP A 46 -5.729 6.088 6.860 1.00 0.61 O ATOM 0 H ASP A 46 -2.330 6.614 3.729 1.00 0.16 H new ATOM 0 HA ASP A 46 -1.877 7.216 6.539 1.00 0.22 H new ATOM 0 HB2 ASP A 46 -3.914 8.017 5.459 1.00 0.28 H new ATOM 0 HB3 ASP A 46 -4.297 6.411 4.874 1.00 0.28 H new ATOM 682 N LYS A 47 -2.439 4.176 5.437 1.00 0.21 N ATOM 683 CA LYS A 47 -2.409 2.771 5.816 1.00 0.27 C ATOM 684 C LYS A 47 -1.517 2.008 4.862 1.00 0.18 C ATOM 685 O LYS A 47 -1.488 2.299 3.672 1.00 0.20 O ATOM 686 CB LYS A 47 -3.804 2.130 5.750 1.00 0.41 C ATOM 687 CG LYS A 47 -4.944 2.977 6.302 1.00 1.07 C ATOM 688 CD LYS A 47 -5.006 2.946 7.818 1.00 1.01 C ATOM 689 CE LYS A 47 -6.296 3.574 8.319 1.00 1.60 C ATOM 690 NZ LYS A 47 -6.455 3.445 9.792 1.00 1.95 N ATOM 0 H LYS A 47 -2.598 4.345 4.444 1.00 0.21 H new ATOM 0 HA LYS A 47 -2.038 2.723 6.840 1.00 0.27 H new ATOM 0 HB2 LYS A 47 -4.025 1.889 4.710 1.00 0.41 H new ATOM 0 HB3 LYS A 47 -3.777 1.188 6.297 1.00 0.41 H new ATOM 0 HG2 LYS A 47 -4.823 4.007 5.967 1.00 1.07 H new ATOM 0 HG3 LYS A 47 -5.889 2.619 5.895 1.00 1.07 H new ATOM 0 HD2 LYS A 47 -4.938 1.916 8.168 1.00 1.01 H new ATOM 0 HD3 LYS A 47 -4.151 3.481 8.232 1.00 1.01 H new ATOM 0 HE2 LYS A 47 -6.313 4.629 8.046 1.00 1.60 H new ATOM 0 HE3 LYS A 47 -7.144 3.102 7.822 1.00 1.60 H new ATOM 0 HZ1 LYS A 47 -7.349 3.888 10.085 1.00 1.95 H new ATOM 0 HZ2 LYS A 47 -6.466 2.438 10.053 1.00 1.95 H new ATOM 0 HZ3 LYS A 47 -5.661 3.918 10.270 1.00 1.95 H new ATOM 704 N LEU A 48 -0.790 1.043 5.366 1.00 0.14 N ATOM 705 CA LEU A 48 -0.156 0.083 4.498 1.00 0.10 C ATOM 706 C LEU A 48 -0.761 -1.282 4.739 1.00 0.11 C ATOM 707 O LEU A 48 -1.061 -1.664 5.868 1.00 0.14 O ATOM 708 CB LEU A 48 1.359 0.032 4.680 1.00 0.10 C ATOM 709 CG LEU A 48 1.996 -1.290 4.266 1.00 0.11 C ATOM 710 CD1 LEU A 48 1.961 -1.460 2.773 1.00 0.12 C ATOM 711 CD2 LEU A 48 3.416 -1.363 4.725 1.00 0.13 C ATOM 0 H LEU A 48 -0.623 0.902 6.362 1.00 0.14 H new ATOM 0 HA LEU A 48 -0.334 0.398 3.470 1.00 0.10 H new ATOM 0 HB2 LEU A 48 1.810 0.837 4.100 1.00 0.10 H new ATOM 0 HB3 LEU A 48 1.594 0.223 5.727 1.00 0.10 H new ATOM 0 HG LEU A 48 1.420 -2.088 4.735 1.00 0.11 H new ATOM 0 HD11 LEU A 48 2.421 -2.411 2.504 1.00 0.12 H new ATOM 0 HD12 LEU A 48 0.927 -1.448 2.430 1.00 0.12 H new ATOM 0 HD13 LEU A 48 2.510 -0.645 2.301 1.00 0.12 H new ATOM 0 HD21 LEU A 48 3.849 -2.315 4.418 1.00 0.13 H new ATOM 0 HD22 LEU A 48 3.984 -0.546 4.281 1.00 0.13 H new ATOM 0 HD23 LEU A 48 3.452 -1.282 5.811 1.00 0.13 H new ATOM 723 N GLN A 49 -0.928 -1.995 3.662 1.00 0.10 N ATOM 724 CA GLN A 49 -1.541 -3.301 3.675 1.00 0.11 C ATOM 725 C GLN A 49 -0.586 -4.319 3.087 1.00 0.10 C ATOM 726 O GLN A 49 0.240 -3.991 2.238 1.00 0.12 O ATOM 727 CB GLN A 49 -2.824 -3.292 2.856 1.00 0.15 C ATOM 728 CG GLN A 49 -3.817 -2.205 3.256 1.00 0.27 C ATOM 729 CD GLN A 49 -4.339 -2.353 4.676 1.00 0.86 C ATOM 730 OE1 GLN A 49 -4.463 -3.586 5.146 1.00 1.49 O flip ATOM 731 NE2 GLN A 49 -4.648 -1.362 5.341 1.00 1.03 N flip ATOM 0 H GLN A 49 -0.639 -1.685 2.734 1.00 0.10 H new ATOM 0 HA GLN A 49 -1.775 -3.565 4.706 1.00 0.11 H new ATOM 0 HB2 GLN A 49 -2.569 -3.165 1.804 1.00 0.15 H new ATOM 0 HB3 GLN A 49 -3.309 -4.264 2.951 1.00 0.15 H new ATOM 0 HG2 GLN A 49 -3.338 -1.231 3.153 1.00 0.27 H new ATOM 0 HG3 GLN A 49 -4.659 -2.221 2.564 1.00 0.27 H new ATOM 0 HE21 GLN A 49 -4.539 -0.428 4.946 1.00 1.03 H new ATOM 0 HE22 GLN A 49 -5.013 -1.476 6.287 1.00 1.03 H new ATOM 740 N ALA A 50 -0.717 -5.544 3.533 1.00 0.11 N ATOM 741 CA ALA A 50 0.125 -6.636 3.070 1.00 0.13 C ATOM 742 C ALA A 50 -0.540 -7.968 3.419 1.00 0.18 C ATOM 743 O ALA A 50 -1.136 -8.100 4.487 1.00 0.25 O ATOM 744 CB ALA A 50 1.513 -6.530 3.696 1.00 0.16 C ATOM 0 H ALA A 50 -1.410 -5.820 4.229 1.00 0.11 H new ATOM 0 HA ALA A 50 0.243 -6.578 1.988 1.00 0.13 H new ATOM 0 HB1 ALA A 50 2.135 -7.352 3.343 1.00 0.16 H new ATOM 0 HB2 ALA A 50 1.969 -5.582 3.412 1.00 0.16 H new ATOM 0 HB3 ALA A 50 1.427 -6.580 4.781 1.00 0.16 H new ATOM 750 N THR A 51 -0.466 -8.930 2.500 1.00 0.17 N ATOM 751 CA THR A 51 -1.092 -10.247 2.673 1.00 0.22 C ATOM 752 C THR A 51 -0.735 -10.869 4.020 1.00 0.33 C ATOM 753 O THR A 51 0.434 -10.947 4.398 1.00 0.37 O ATOM 754 CB THR A 51 -0.647 -11.213 1.561 1.00 0.21 C ATOM 755 OG1 THR A 51 0.772 -11.228 1.468 1.00 0.25 O ATOM 756 CG2 THR A 51 -1.220 -10.832 0.210 1.00 0.20 C ATOM 0 H THR A 51 0.028 -8.822 1.614 1.00 0.17 H new ATOM 0 HA THR A 51 -2.170 -10.090 2.625 1.00 0.22 H new ATOM 0 HB THR A 51 -1.023 -12.201 1.827 1.00 0.21 H new ATOM 0 HG1 THR A 51 1.147 -10.560 2.080 1.00 0.25 H new ATOM 0 HG21 THR A 51 -0.879 -11.542 -0.543 1.00 0.20 H new ATOM 0 HG22 THR A 51 -2.309 -10.850 0.258 1.00 0.20 H new ATOM 0 HG23 THR A 51 -0.885 -9.830 -0.058 1.00 0.20 H new ATOM 764 N PRO A 52 -1.763 -11.293 4.757 1.00 0.41 N ATOM 765 CA PRO A 52 -1.628 -11.979 6.048 1.00 0.54 C ATOM 766 C PRO A 52 -1.044 -13.377 5.897 1.00 0.61 C ATOM 767 O PRO A 52 -0.958 -13.899 4.787 1.00 0.58 O ATOM 768 CB PRO A 52 -3.072 -12.064 6.544 1.00 0.64 C ATOM 769 CG PRO A 52 -3.884 -12.044 5.307 1.00 0.60 C ATOM 770 CD PRO A 52 -3.173 -11.119 4.381 1.00 0.45 C ATOM 0 HA PRO A 52 -0.953 -11.455 6.725 1.00 0.54 H new ATOM 0 HB2 PRO A 52 -3.243 -12.975 7.118 1.00 0.64 H new ATOM 0 HB3 PRO A 52 -3.319 -11.226 7.196 1.00 0.64 H new ATOM 0 HG2 PRO A 52 -3.969 -13.042 4.877 1.00 0.60 H new ATOM 0 HG3 PRO A 52 -4.897 -11.696 5.508 1.00 0.60 H new ATOM 0 HD2 PRO A 52 -3.347 -11.380 3.337 1.00 0.45 H new ATOM 0 HD3 PRO A 52 -3.501 -10.088 4.511 1.00 0.45 H new ATOM 778 N ALA A 53 -0.634 -13.976 7.006 1.00 0.73 N ATOM 779 CA ALA A 53 -0.147 -15.352 6.993 1.00 0.86 C ATOM 780 C ALA A 53 -1.242 -16.298 6.501 1.00 0.91 C ATOM 781 O ALA A 53 -0.966 -17.345 5.917 1.00 1.00 O ATOM 782 CB ALA A 53 0.329 -15.759 8.379 1.00 1.02 C ATOM 0 H ALA A 53 -0.628 -13.534 7.925 1.00 0.73 H new ATOM 0 HA ALA A 53 0.698 -15.416 6.307 1.00 0.86 H new ATOM 0 HB1 ALA A 53 0.689 -16.787 8.353 1.00 1.02 H new ATOM 0 HB2 ALA A 53 1.138 -15.099 8.694 1.00 1.02 H new ATOM 0 HB3 ALA A 53 -0.498 -15.682 9.085 1.00 1.02 H new ATOM 788 N SER A 54 -2.489 -15.904 6.739 1.00 0.89 N ATOM 789 CA SER A 54 -3.648 -16.650 6.269 1.00 0.98 C ATOM 790 C SER A 54 -3.741 -16.582 4.746 1.00 0.88 C ATOM 791 O SER A 54 -4.321 -17.463 4.105 1.00 0.97 O ATOM 792 CB SER A 54 -4.915 -16.069 6.901 1.00 1.07 C ATOM 793 OG SER A 54 -6.050 -16.888 6.665 1.00 1.58 O ATOM 0 H SER A 54 -2.723 -15.060 7.262 1.00 0.89 H new ATOM 0 HA SER A 54 -3.544 -17.695 6.561 1.00 0.98 H new ATOM 0 HB2 SER A 54 -4.766 -15.957 7.975 1.00 1.07 H new ATOM 0 HB3 SER A 54 -5.097 -15.072 6.499 1.00 1.07 H new ATOM 0 HG SER A 54 -6.838 -16.484 7.085 1.00 1.58 H new ATOM 799 N SER A 55 -3.161 -15.533 4.180 1.00 0.71 N ATOM 800 CA SER A 55 -3.145 -15.343 2.737 1.00 0.61 C ATOM 801 C SER A 55 -2.157 -16.304 2.085 1.00 0.63 C ATOM 802 O SER A 55 -1.034 -16.481 2.562 1.00 0.71 O ATOM 803 CB SER A 55 -2.756 -13.901 2.383 1.00 0.55 C ATOM 804 OG SER A 55 -2.748 -13.701 0.981 1.00 0.54 O ATOM 0 H SER A 55 -2.691 -14.795 4.704 1.00 0.71 H new ATOM 0 HA SER A 55 -4.148 -15.544 2.362 1.00 0.61 H new ATOM 0 HB2 SER A 55 -3.458 -13.208 2.848 1.00 0.55 H new ATOM 0 HB3 SER A 55 -1.770 -13.677 2.790 1.00 0.55 H new ATOM 0 HG SER A 55 -3.129 -12.822 0.774 1.00 0.54 H new ATOM 810 N GLU A 56 -2.580 -16.911 0.986 1.00 0.61 N ATOM 811 CA GLU A 56 -1.719 -17.796 0.215 1.00 0.69 C ATOM 812 C GLU A 56 -0.918 -16.996 -0.796 1.00 0.60 C ATOM 813 O GLU A 56 -0.133 -17.543 -1.573 1.00 0.70 O ATOM 814 CB GLU A 56 -2.552 -18.843 -0.493 1.00 0.80 C ATOM 815 CG GLU A 56 -3.238 -19.786 0.461 1.00 1.19 C ATOM 816 CD GLU A 56 -2.260 -20.553 1.326 1.00 2.20 C ATOM 817 OE1 GLU A 56 -1.774 -21.613 0.877 1.00 2.89 O ATOM 818 OE2 GLU A 56 -1.969 -20.105 2.452 1.00 2.66 O ATOM 0 H GLU A 56 -3.521 -16.806 0.606 1.00 0.61 H new ATOM 0 HA GLU A 56 -1.028 -18.295 0.895 1.00 0.69 H new ATOM 0 HB2 GLU A 56 -3.302 -18.348 -1.110 1.00 0.80 H new ATOM 0 HB3 GLU A 56 -1.913 -19.415 -1.166 1.00 0.80 H new ATOM 0 HG2 GLU A 56 -3.916 -19.221 1.100 1.00 1.19 H new ATOM 0 HG3 GLU A 56 -3.847 -20.491 -0.105 1.00 1.19 H new ATOM 825 N LYS A 57 -1.138 -15.695 -0.781 1.00 0.46 N ATOM 826 CA LYS A 57 -0.484 -14.787 -1.703 1.00 0.39 C ATOM 827 C LYS A 57 0.495 -13.910 -0.948 1.00 0.32 C ATOM 828 O LYS A 57 0.606 -13.991 0.276 1.00 0.39 O ATOM 829 CB LYS A 57 -1.514 -13.898 -2.411 1.00 0.41 C ATOM 830 CG LYS A 57 -2.960 -14.375 -2.293 1.00 0.56 C ATOM 831 CD LYS A 57 -3.254 -15.592 -3.148 1.00 0.89 C ATOM 832 CE LYS A 57 -3.161 -15.281 -4.629 1.00 1.84 C ATOM 833 NZ LYS A 57 -4.132 -14.228 -5.044 1.00 2.59 N ATOM 0 H LYS A 57 -1.775 -15.238 -0.129 1.00 0.46 H new ATOM 0 HA LYS A 57 0.046 -15.378 -2.450 1.00 0.39 H new ATOM 0 HB2 LYS A 57 -1.444 -12.890 -2.003 1.00 0.41 H new ATOM 0 HB3 LYS A 57 -1.252 -13.833 -3.467 1.00 0.41 H new ATOM 0 HG2 LYS A 57 -3.175 -14.610 -1.251 1.00 0.56 H new ATOM 0 HG3 LYS A 57 -3.629 -13.564 -2.582 1.00 0.56 H new ATOM 0 HD2 LYS A 57 -2.552 -16.388 -2.900 1.00 0.89 H new ATOM 0 HD3 LYS A 57 -4.252 -15.964 -2.918 1.00 0.89 H new ATOM 0 HE2 LYS A 57 -2.149 -14.954 -4.867 1.00 1.84 H new ATOM 0 HE3 LYS A 57 -3.346 -16.190 -5.202 1.00 1.84 H new ATOM 0 HZ1 LYS A 57 -4.218 -14.224 -6.080 1.00 2.59 H new ATOM 0 HZ2 LYS A 57 -5.061 -14.426 -4.620 1.00 2.59 H new ATOM 0 HZ3 LYS A 57 -3.795 -13.299 -4.721 1.00 2.59 H new ATOM 847 N MET A 58 1.203 -13.082 -1.693 1.00 0.27 N ATOM 848 CA MET A 58 2.164 -12.154 -1.129 1.00 0.25 C ATOM 849 C MET A 58 1.982 -10.816 -1.826 1.00 0.23 C ATOM 850 O MET A 58 2.275 -10.687 -3.012 1.00 0.29 O ATOM 851 CB MET A 58 3.585 -12.668 -1.364 1.00 0.29 C ATOM 852 CG MET A 58 3.642 -14.096 -1.900 1.00 0.42 C ATOM 853 SD MET A 58 3.450 -15.343 -0.611 1.00 1.78 S ATOM 854 CE MET A 58 3.491 -16.843 -1.587 1.00 1.53 C ATOM 0 H MET A 58 1.127 -13.034 -2.709 1.00 0.27 H new ATOM 0 HA MET A 58 2.007 -12.052 -0.055 1.00 0.25 H new ATOM 0 HB2 MET A 58 4.090 -12.005 -2.067 1.00 0.29 H new ATOM 0 HB3 MET A 58 4.139 -12.619 -0.426 1.00 0.29 H new ATOM 0 HG2 MET A 58 2.859 -14.229 -2.646 1.00 0.42 H new ATOM 0 HG3 MET A 58 4.595 -14.250 -2.407 1.00 0.42 H new ATOM 0 HE1 MET A 58 3.384 -17.707 -0.931 1.00 1.53 H new ATOM 0 HE2 MET A 58 2.673 -16.831 -2.308 1.00 1.53 H new ATOM 0 HE3 MET A 58 4.441 -16.906 -2.117 1.00 1.53 H new ATOM 864 N MET A 59 1.487 -9.828 -1.113 1.00 0.20 N ATOM 865 CA MET A 59 1.126 -8.570 -1.748 1.00 0.21 C ATOM 866 C MET A 59 1.142 -7.418 -0.760 1.00 0.18 C ATOM 867 O MET A 59 0.881 -7.601 0.425 1.00 0.26 O ATOM 868 CB MET A 59 -0.259 -8.691 -2.389 1.00 0.27 C ATOM 869 CG MET A 59 -0.294 -8.294 -3.855 1.00 0.64 C ATOM 870 SD MET A 59 -1.918 -8.518 -4.609 1.00 1.30 S ATOM 871 CE MET A 59 -2.172 -10.276 -4.375 1.00 0.62 C ATOM 0 H MET A 59 1.325 -9.865 -0.107 1.00 0.20 H new ATOM 0 HA MET A 59 1.869 -8.358 -2.517 1.00 0.21 H new ATOM 0 HB2 MET A 59 -0.605 -9.720 -2.293 1.00 0.27 H new ATOM 0 HB3 MET A 59 -0.961 -8.066 -1.836 1.00 0.27 H new ATOM 0 HG2 MET A 59 0.003 -7.250 -3.950 1.00 0.64 H new ATOM 0 HG3 MET A 59 0.439 -8.885 -4.403 1.00 0.64 H new ATOM 0 HE1 MET A 59 -2.942 -10.627 -5.062 1.00 0.62 H new ATOM 0 HE2 MET A 59 -1.241 -10.808 -4.572 1.00 0.62 H new ATOM 0 HE3 MET A 59 -2.488 -10.465 -3.349 1.00 0.62 H new ATOM 881 N LEU A 60 1.453 -6.241 -1.269 1.00 0.12 N ATOM 882 CA LEU A 60 1.400 -5.007 -0.492 1.00 0.10 C ATOM 883 C LEU A 60 0.416 -4.019 -1.125 1.00 0.10 C ATOM 884 O LEU A 60 0.223 -4.031 -2.336 1.00 0.13 O ATOM 885 CB LEU A 60 2.775 -4.348 -0.440 1.00 0.13 C ATOM 886 CG LEU A 60 3.508 -4.467 0.891 1.00 0.11 C ATOM 887 CD1 LEU A 60 4.343 -5.725 0.959 1.00 0.12 C ATOM 888 CD2 LEU A 60 4.380 -3.261 1.114 1.00 0.14 C ATOM 0 H LEU A 60 1.751 -6.108 -2.235 1.00 0.12 H new ATOM 0 HA LEU A 60 1.074 -5.263 0.516 1.00 0.10 H new ATOM 0 HB2 LEU A 60 3.399 -4.786 -1.219 1.00 0.13 H new ATOM 0 HB3 LEU A 60 2.662 -3.291 -0.680 1.00 0.13 H new ATOM 0 HG LEU A 60 2.755 -4.522 1.677 1.00 0.11 H new ATOM 0 HD11 LEU A 60 4.850 -5.774 1.923 1.00 0.12 H new ATOM 0 HD12 LEU A 60 3.698 -6.596 0.844 1.00 0.12 H new ATOM 0 HD13 LEU A 60 5.084 -5.714 0.160 1.00 0.12 H new ATOM 0 HD21 LEU A 60 4.898 -3.358 2.068 1.00 0.14 H new ATOM 0 HD22 LEU A 60 5.112 -3.187 0.309 1.00 0.14 H new ATOM 0 HD23 LEU A 60 3.763 -2.363 1.126 1.00 0.14 H new ATOM 900 N ARG A 61 -0.187 -3.159 -0.312 1.00 0.10 N ATOM 901 CA ARG A 61 -0.998 -2.055 -0.819 1.00 0.11 C ATOM 902 C ARG A 61 -0.927 -0.856 0.127 1.00 0.11 C ATOM 903 O ARG A 61 -1.378 -0.918 1.261 1.00 0.11 O ATOM 904 CB ARG A 61 -2.466 -2.447 -1.076 1.00 0.16 C ATOM 905 CG ARG A 61 -3.291 -1.286 -1.604 1.00 0.32 C ATOM 906 CD ARG A 61 -4.366 -1.734 -2.576 1.00 0.56 C ATOM 907 NE ARG A 61 -5.562 -2.270 -1.932 1.00 1.35 N ATOM 908 CZ ARG A 61 -6.673 -2.601 -2.597 1.00 1.67 C ATOM 909 NH1 ARG A 61 -6.744 -2.424 -3.912 1.00 1.46 N ATOM 910 NH2 ARG A 61 -7.713 -3.088 -1.941 1.00 2.72 N ATOM 0 H ARG A 61 -0.130 -3.204 0.705 1.00 0.10 H new ATOM 0 HA ARG A 61 -0.574 -1.782 -1.785 1.00 0.11 H new ATOM 0 HB2 ARG A 61 -2.500 -3.268 -1.792 1.00 0.16 H new ATOM 0 HB3 ARG A 61 -2.909 -2.813 -0.150 1.00 0.16 H new ATOM 0 HG2 ARG A 61 -3.756 -0.765 -0.767 1.00 0.32 H new ATOM 0 HG3 ARG A 61 -2.633 -0.572 -2.099 1.00 0.32 H new ATOM 0 HD2 ARG A 61 -4.651 -0.888 -3.202 1.00 0.56 H new ATOM 0 HD3 ARG A 61 -3.950 -2.494 -3.237 1.00 0.56 H new ATOM 0 HE ARG A 61 -5.549 -2.399 -0.920 1.00 1.35 H new ATOM 0 HH11 ARG A 61 -5.949 -2.034 -4.418 1.00 1.46 H new ATOM 0 HH12 ARG A 61 -7.594 -2.678 -4.416 1.00 1.46 H new ATOM 0 HH21 ARG A 61 -7.666 -3.210 -0.929 1.00 2.72 H new ATOM 0 HH22 ARG A 61 -8.562 -3.341 -2.447 1.00 2.72 H new ATOM 924 N LEU A 62 -0.345 0.230 -0.354 1.00 0.11 N ATOM 925 CA LEU A 62 -0.173 1.442 0.437 1.00 0.11 C ATOM 926 C LEU A 62 -1.316 2.413 0.169 1.00 0.15 C ATOM 927 O LEU A 62 -1.439 2.951 -0.927 1.00 0.19 O ATOM 928 CB LEU A 62 1.181 2.089 0.112 1.00 0.12 C ATOM 929 CG LEU A 62 2.380 1.403 0.764 1.00 0.20 C ATOM 930 CD1 LEU A 62 2.630 0.068 0.101 1.00 0.90 C ATOM 931 CD2 LEU A 62 3.623 2.270 0.700 1.00 0.86 C ATOM 0 H LEU A 62 0.022 0.299 -1.303 1.00 0.11 H new ATOM 0 HA LEU A 62 -0.188 1.183 1.496 1.00 0.11 H new ATOM 0 HB2 LEU A 62 1.321 2.088 -0.969 1.00 0.12 H new ATOM 0 HB3 LEU A 62 1.157 3.132 0.429 1.00 0.12 H new ATOM 0 HG LEU A 62 2.148 1.244 1.817 1.00 0.20 H new ATOM 0 HD11 LEU A 62 3.486 -0.417 0.570 1.00 0.90 H new ATOM 0 HD12 LEU A 62 1.749 -0.564 0.213 1.00 0.90 H new ATOM 0 HD13 LEU A 62 2.835 0.221 -0.959 1.00 0.90 H new ATOM 0 HD21 LEU A 62 4.455 1.749 1.174 1.00 0.86 H new ATOM 0 HD22 LEU A 62 3.870 2.476 -0.342 1.00 0.86 H new ATOM 0 HD23 LEU A 62 3.439 3.209 1.222 1.00 0.86 H new ATOM 943 N ILE A 63 -2.138 2.641 1.176 1.00 0.17 N ATOM 944 CA ILE A 63 -3.342 3.438 1.035 1.00 0.23 C ATOM 945 C ILE A 63 -3.021 4.904 1.267 1.00 0.21 C ATOM 946 O ILE A 63 -2.768 5.319 2.400 1.00 0.25 O ATOM 947 CB ILE A 63 -4.426 3.014 2.057 1.00 0.30 C ATOM 948 CG1 ILE A 63 -4.364 1.508 2.348 1.00 0.30 C ATOM 949 CG2 ILE A 63 -5.813 3.407 1.559 1.00 0.40 C ATOM 950 CD1 ILE A 63 -4.612 0.631 1.146 1.00 0.33 C ATOM 0 H ILE A 63 -1.989 2.278 2.117 1.00 0.17 H new ATOM 0 HA ILE A 63 -3.721 3.280 0.025 1.00 0.23 H new ATOM 0 HB ILE A 63 -4.228 3.541 2.990 1.00 0.30 H new ATOM 0 HG12 ILE A 63 -3.383 1.270 2.760 1.00 0.30 H new ATOM 0 HG13 ILE A 63 -5.099 1.268 3.116 1.00 0.30 H new ATOM 0 HG21 ILE A 63 -6.562 3.101 2.290 1.00 0.40 H new ATOM 0 HG22 ILE A 63 -5.858 4.488 1.423 1.00 0.40 H new ATOM 0 HG23 ILE A 63 -6.011 2.913 0.608 1.00 0.40 H new ATOM 0 HD11 ILE A 63 -4.550 -0.417 1.441 1.00 0.33 H new ATOM 0 HD12 ILE A 63 -5.604 0.836 0.744 1.00 0.33 H new ATOM 0 HD13 ILE A 63 -3.862 0.838 0.383 1.00 0.33 H new ATOM 962 N GLY A 64 -3.026 5.682 0.197 1.00 0.27 N ATOM 963 CA GLY A 64 -2.717 7.086 0.316 1.00 0.30 C ATOM 964 C GLY A 64 -3.898 7.867 0.834 1.00 0.35 C ATOM 965 O GLY A 64 -5.034 7.596 0.459 1.00 0.48 O ATOM 0 H GLY A 64 -3.238 5.365 -0.749 1.00 0.27 H new ATOM 0 HA2 GLY A 64 -1.869 7.218 0.988 1.00 0.30 H new ATOM 0 HA3 GLY A 64 -2.418 7.478 -0.656 1.00 0.30 H new ATOM 969 N LYS A 65 -3.621 8.827 1.691 1.00 0.30 N ATOM 970 CA LYS A 65 -4.647 9.596 2.373 1.00 0.33 C ATOM 971 C LYS A 65 -5.557 10.318 1.404 1.00 0.38 C ATOM 972 O LYS A 65 -5.107 10.926 0.429 1.00 0.41 O ATOM 973 CB LYS A 65 -3.987 10.578 3.330 1.00 0.34 C ATOM 974 CG LYS A 65 -3.381 9.870 4.519 1.00 0.36 C ATOM 975 CD LYS A 65 -2.126 10.537 5.018 1.00 0.40 C ATOM 976 CE LYS A 65 -1.750 10.085 6.421 1.00 0.43 C ATOM 977 NZ LYS A 65 -2.890 10.177 7.372 1.00 1.15 N ATOM 0 H LYS A 65 -2.670 9.100 1.938 1.00 0.30 H new ATOM 0 HA LYS A 65 -5.275 8.904 2.934 1.00 0.33 H new ATOM 0 HB2 LYS A 65 -3.212 11.136 2.804 1.00 0.34 H new ATOM 0 HB3 LYS A 65 -4.724 11.304 3.674 1.00 0.34 H new ATOM 0 HG2 LYS A 65 -4.113 9.833 5.326 1.00 0.36 H new ATOM 0 HG3 LYS A 65 -3.155 8.839 4.246 1.00 0.36 H new ATOM 0 HD2 LYS A 65 -1.305 10.317 4.336 1.00 0.40 H new ATOM 0 HD3 LYS A 65 -2.265 11.618 5.012 1.00 0.40 H new ATOM 0 HE2 LYS A 65 -1.393 9.056 6.385 1.00 0.43 H new ATOM 0 HE3 LYS A 65 -0.925 10.696 6.787 1.00 0.43 H new ATOM 0 HZ1 LYS A 65 -2.526 10.261 8.343 1.00 1.15 H new ATOM 0 HZ2 LYS A 65 -3.465 11.013 7.144 1.00 1.15 H new ATOM 0 HZ3 LYS A 65 -3.476 9.322 7.295 1.00 1.15 H new ATOM 991 N VAL A 66 -6.842 10.233 1.685 1.00 0.42 N ATOM 992 CA VAL A 66 -7.849 10.855 0.846 1.00 0.51 C ATOM 993 C VAL A 66 -8.005 12.321 1.211 1.00 0.57 C ATOM 994 O VAL A 66 -7.673 12.739 2.323 1.00 0.61 O ATOM 995 CB VAL A 66 -9.211 10.130 0.957 1.00 0.57 C ATOM 996 CG1 VAL A 66 -9.771 10.217 2.371 1.00 0.58 C ATOM 997 CG2 VAL A 66 -10.219 10.662 -0.054 1.00 0.69 C ATOM 0 H VAL A 66 -7.216 9.736 2.493 1.00 0.42 H new ATOM 0 HA VAL A 66 -7.513 10.776 -0.188 1.00 0.51 H new ATOM 0 HB VAL A 66 -9.032 9.080 0.726 1.00 0.57 H new ATOM 0 HG11 VAL A 66 -10.728 9.698 2.416 1.00 0.58 H new ATOM 0 HG12 VAL A 66 -9.073 9.752 3.068 1.00 0.58 H new ATOM 0 HG13 VAL A 66 -9.912 11.263 2.643 1.00 0.58 H new ATOM 0 HG21 VAL A 66 -11.162 10.127 0.057 1.00 0.69 H new ATOM 0 HG22 VAL A 66 -10.382 11.725 0.120 1.00 0.69 H new ATOM 0 HG23 VAL A 66 -9.834 10.515 -1.063 1.00 0.69 H new ATOM 1294 N GLN A 85 -6.788 7.055 -2.496 1.00 0.51 N ATOM 1295 CA GLN A 85 -6.063 6.456 -3.602 1.00 0.52 C ATOM 1296 C GLN A 85 -4.881 5.656 -3.065 1.00 0.43 C ATOM 1297 O GLN A 85 -3.930 6.168 -2.475 1.00 0.54 O ATOM 1298 CB GLN A 85 -5.649 7.508 -4.656 1.00 0.62 C ATOM 1299 CG GLN A 85 -4.423 8.304 -4.288 1.00 0.85 C ATOM 1300 CD GLN A 85 -4.588 9.029 -2.978 1.00 0.87 C ATOM 1301 OE1 GLN A 85 -5.659 9.549 -2.661 1.00 1.78 O ATOM 1302 NE2 GLN A 85 -3.553 9.000 -2.178 1.00 0.97 N ATOM 0 HA GLN A 85 -6.723 5.765 -4.127 1.00 0.52 H new ATOM 0 HB2 GLN A 85 -5.469 7.003 -5.605 1.00 0.62 H new ATOM 0 HB3 GLN A 85 -6.481 8.195 -4.813 1.00 0.62 H new ATOM 0 HG2 GLN A 85 -3.563 7.637 -4.226 1.00 0.85 H new ATOM 0 HG3 GLN A 85 -4.210 9.026 -5.077 1.00 0.85 H new ATOM 0 HE21 GLN A 85 -2.685 8.558 -2.482 1.00 0.97 H new ATOM 0 HE22 GLN A 85 -3.614 9.419 -1.250 1.00 0.97 H new ATOM 1311 N ARG A 86 -4.988 4.376 -3.255 1.00 0.31 N ATOM 1312 CA ARG A 86 -4.056 3.429 -2.688 1.00 0.27 C ATOM 1313 C ARG A 86 -3.201 2.790 -3.770 1.00 0.26 C ATOM 1314 O ARG A 86 -3.562 2.780 -4.947 1.00 0.40 O ATOM 1315 CB ARG A 86 -4.818 2.382 -1.871 1.00 0.36 C ATOM 1316 CG ARG A 86 -6.007 1.789 -2.607 1.00 0.72 C ATOM 1317 CD ARG A 86 -6.874 0.943 -1.704 1.00 0.54 C ATOM 1318 NE ARG A 86 -8.068 0.451 -2.393 1.00 1.21 N ATOM 1319 CZ ARG A 86 -9.095 -0.146 -1.781 1.00 1.48 C ATOM 1320 NH1 ARG A 86 -9.074 -0.332 -0.466 1.00 1.48 N ATOM 1321 NH2 ARG A 86 -10.139 -0.561 -2.490 1.00 2.29 N ATOM 0 H ARG A 86 -5.728 3.948 -3.811 1.00 0.31 H new ATOM 0 HA ARG A 86 -3.375 3.955 -2.019 1.00 0.27 H new ATOM 0 HB2 ARG A 86 -4.134 1.579 -1.595 1.00 0.36 H new ATOM 0 HB3 ARG A 86 -5.165 2.838 -0.944 1.00 0.36 H new ATOM 0 HG2 ARG A 86 -6.606 2.594 -3.033 1.00 0.72 H new ATOM 0 HG3 ARG A 86 -5.651 1.182 -3.439 1.00 0.72 H new ATOM 0 HD2 ARG A 86 -6.295 0.097 -1.334 1.00 0.54 H new ATOM 0 HD3 ARG A 86 -7.173 1.529 -0.835 1.00 0.54 H new ATOM 0 HE ARG A 86 -8.119 0.571 -3.405 1.00 1.21 H new ATOM 0 HH11 ARG A 86 -8.272 -0.019 0.081 1.00 1.48 H new ATOM 0 HH12 ARG A 86 -9.860 -0.788 -0.003 1.00 1.48 H new ATOM 0 HH21 ARG A 86 -10.156 -0.424 -3.501 1.00 2.29 H new ATOM 0 HH22 ARG A 86 -10.923 -1.017 -2.024 1.00 2.29 H new ATOM 1335 N HIS A 87 -2.063 2.273 -3.352 1.00 0.19 N ATOM 1336 CA HIS A 87 -1.015 1.852 -4.263 1.00 0.18 C ATOM 1337 C HIS A 87 -0.610 0.417 -3.968 1.00 0.15 C ATOM 1338 O HIS A 87 -0.023 0.138 -2.929 1.00 0.14 O ATOM 1339 CB HIS A 87 0.180 2.790 -4.074 1.00 0.21 C ATOM 1340 CG HIS A 87 -0.189 4.240 -4.198 1.00 0.28 C ATOM 1341 ND1 HIS A 87 -0.178 5.230 -3.280 1.00 0.41 N flip ATOM 1342 CD2 HIS A 87 -0.688 4.801 -5.355 1.00 0.36 C flip ATOM 1343 CE1 HIS A 87 -0.668 6.357 -3.888 1.00 0.50 C flip ATOM 1344 NE2 HIS A 87 -0.969 6.073 -5.138 1.00 0.47 N flip ATOM 0 H HIS A 87 -1.837 2.132 -2.367 1.00 0.19 H new ATOM 0 HA HIS A 87 -1.369 1.897 -5.293 1.00 0.18 H new ATOM 0 HB2 HIS A 87 0.621 2.615 -3.092 1.00 0.21 H new ATOM 0 HB3 HIS A 87 0.944 2.550 -4.814 1.00 0.21 H new ATOM 0 HD2 HIS A 87 -0.827 4.281 -6.292 1.00 0.36 H new ATOM 0 HE1 HIS A 87 -0.788 7.322 -3.418 1.00 0.50 H new ATOM 0 HE2 HIS A 87 -1.354 6.724 -5.822 1.00 0.47 H new ATOM 1353 N MET A 88 -0.903 -0.486 -4.883 1.00 0.16 N ATOM 1354 CA MET A 88 -0.684 -1.904 -4.633 1.00 0.15 C ATOM 1355 C MET A 88 0.514 -2.434 -5.398 1.00 0.20 C ATOM 1356 O MET A 88 0.642 -2.209 -6.599 1.00 0.30 O ATOM 1357 CB MET A 88 -1.909 -2.725 -5.020 1.00 0.20 C ATOM 1358 CG MET A 88 -1.782 -4.183 -4.617 1.00 0.23 C ATOM 1359 SD MET A 88 -3.048 -5.246 -5.343 1.00 0.32 S ATOM 1360 CE MET A 88 -4.467 -4.853 -4.320 1.00 0.42 C ATOM 0 H MET A 88 -1.291 -0.269 -5.801 1.00 0.16 H new ATOM 0 HA MET A 88 -0.495 -2.003 -3.564 1.00 0.15 H new ATOM 0 HB2 MET A 88 -2.793 -2.297 -4.548 1.00 0.20 H new ATOM 0 HB3 MET A 88 -2.060 -2.661 -6.098 1.00 0.20 H new ATOM 0 HG2 MET A 88 -0.799 -4.549 -4.913 1.00 0.23 H new ATOM 0 HG3 MET A 88 -1.836 -4.257 -3.531 1.00 0.23 H new ATOM 0 HE1 MET A 88 -5.129 -5.717 -4.269 1.00 0.42 H new ATOM 0 HE2 MET A 88 -4.131 -4.593 -3.316 1.00 0.42 H new ATOM 0 HE3 MET A 88 -5.005 -4.009 -4.752 1.00 0.42 H new ATOM 1370 N PHE A 89 1.382 -3.148 -4.700 1.00 0.18 N ATOM 1371 CA PHE A 89 2.478 -3.838 -5.340 1.00 0.28 C ATOM 1372 C PHE A 89 2.345 -5.325 -5.082 1.00 0.31 C ATOM 1373 O PHE A 89 2.273 -5.765 -3.932 1.00 0.43 O ATOM 1374 CB PHE A 89 3.817 -3.354 -4.803 1.00 0.34 C ATOM 1375 CG PHE A 89 3.805 -1.931 -4.339 1.00 0.57 C ATOM 1376 CD1 PHE A 89 3.551 -0.916 -5.235 1.00 0.81 C ATOM 1377 CD2 PHE A 89 4.033 -1.608 -3.013 1.00 0.93 C ATOM 1378 CE1 PHE A 89 3.524 0.391 -4.821 1.00 1.17 C ATOM 1379 CE2 PHE A 89 4.009 -0.293 -2.597 1.00 1.26 C ATOM 1380 CZ PHE A 89 3.815 0.693 -3.460 1.00 1.33 C ATOM 0 H PHE A 89 1.344 -3.262 -3.687 1.00 0.18 H new ATOM 0 HA PHE A 89 2.441 -3.632 -6.410 1.00 0.28 H new ATOM 0 HB2 PHE A 89 4.118 -3.994 -3.973 1.00 0.34 H new ATOM 0 HB3 PHE A 89 4.572 -3.466 -5.582 1.00 0.34 H new ATOM 0 HD1 PHE A 89 3.371 -1.152 -6.274 1.00 0.81 H new ATOM 0 HD2 PHE A 89 4.231 -2.392 -2.297 1.00 0.93 H new ATOM 0 HE1 PHE A 89 3.285 1.181 -5.518 1.00 1.17 H new ATOM 0 HE2 PHE A 89 4.151 -0.064 -1.551 1.00 1.26 H new ATOM 0 HZ PHE A 89 3.877 1.721 -3.133 1.00 1.33 H new ATOM 1390 N SER A 90 2.301 -6.091 -6.141 1.00 0.26 N ATOM 1391 CA SER A 90 2.211 -7.523 -6.033 1.00 0.26 C ATOM 1392 C SER A 90 3.602 -8.125 -5.925 1.00 0.23 C ATOM 1393 O SER A 90 4.476 -7.841 -6.743 1.00 0.24 O ATOM 1394 CB SER A 90 1.466 -8.087 -7.243 1.00 0.28 C ATOM 1395 OG SER A 90 0.193 -7.473 -7.389 1.00 0.94 O ATOM 0 H SER A 90 2.326 -5.741 -7.099 1.00 0.26 H new ATOM 0 HA SER A 90 1.655 -7.784 -5.132 1.00 0.26 H new ATOM 0 HB2 SER A 90 2.056 -7.927 -8.145 1.00 0.28 H new ATOM 0 HB3 SER A 90 1.343 -9.164 -7.129 1.00 0.28 H new ATOM 0 HG SER A 90 -0.383 -7.733 -6.640 1.00 0.94 H new ATOM 1401 N PHE A 91 3.811 -8.930 -4.901 1.00 0.21 N ATOM 1402 CA PHE A 91 5.080 -9.625 -4.739 1.00 0.21 C ATOM 1403 C PHE A 91 4.931 -11.107 -5.031 1.00 0.23 C ATOM 1404 O PHE A 91 3.825 -11.640 -5.111 1.00 0.28 O ATOM 1405 CB PHE A 91 5.646 -9.445 -3.328 1.00 0.30 C ATOM 1406 CG PHE A 91 6.356 -8.139 -3.135 1.00 0.63 C ATOM 1407 CD1 PHE A 91 7.554 -7.891 -3.780 1.00 0.91 C ATOM 1408 CD2 PHE A 91 5.829 -7.163 -2.313 1.00 0.99 C ATOM 1409 CE1 PHE A 91 8.214 -6.691 -3.609 1.00 1.20 C ATOM 1410 CE2 PHE A 91 6.484 -5.959 -2.139 1.00 1.29 C ATOM 1411 CZ PHE A 91 7.676 -5.723 -2.788 1.00 1.33 C ATOM 0 H PHE A 91 3.125 -9.120 -4.171 1.00 0.21 H new ATOM 0 HA PHE A 91 5.774 -9.184 -5.454 1.00 0.21 H new ATOM 0 HB2 PHE A 91 4.833 -9.518 -2.606 1.00 0.30 H new ATOM 0 HB3 PHE A 91 6.337 -10.261 -3.114 1.00 0.30 H new ATOM 0 HD1 PHE A 91 7.978 -8.646 -4.426 1.00 0.91 H new ATOM 0 HD2 PHE A 91 4.895 -7.342 -1.801 1.00 0.99 H new ATOM 0 HE1 PHE A 91 9.150 -6.511 -4.117 1.00 1.20 H new ATOM 0 HE2 PHE A 91 6.061 -5.203 -1.494 1.00 1.29 H new ATOM 0 HZ PHE A 91 8.188 -4.782 -2.654 1.00 1.33 H new ATOM 1421 N ASN A 92 6.065 -11.755 -5.209 1.00 0.31 N ATOM 1422 CA ASN A 92 6.117 -13.164 -5.521 1.00 0.39 C ATOM 1423 C ASN A 92 6.664 -13.933 -4.326 1.00 0.35 C ATOM 1424 O ASN A 92 6.569 -15.158 -4.252 1.00 0.42 O ATOM 1425 CB ASN A 92 7.019 -13.364 -6.740 1.00 0.51 C ATOM 1426 CG ASN A 92 6.990 -14.774 -7.274 1.00 0.80 C ATOM 1427 OD1 ASN A 92 7.783 -15.626 -6.872 1.00 1.53 O ATOM 1428 ND2 ASN A 92 6.086 -15.023 -8.201 1.00 1.27 N ATOM 0 H ASN A 92 6.981 -11.313 -5.140 1.00 0.31 H new ATOM 0 HA ASN A 92 5.117 -13.536 -5.744 1.00 0.39 H new ATOM 0 HB2 ASN A 92 6.711 -12.677 -7.528 1.00 0.51 H new ATOM 0 HB3 ASN A 92 8.043 -13.104 -6.473 1.00 0.51 H new ATOM 0 HD21 ASN A 92 6.023 -15.953 -8.616 1.00 1.27 H new ATOM 0 HD22 ASN A 92 5.449 -14.286 -8.503 1.00 1.27 H new ATOM 1435 N ASN A 93 7.220 -13.193 -3.373 1.00 0.30 N ATOM 1436 CA ASN A 93 7.887 -13.793 -2.235 1.00 0.32 C ATOM 1437 C ASN A 93 7.320 -13.252 -0.931 1.00 0.28 C ATOM 1438 O ASN A 93 7.271 -12.038 -0.708 1.00 0.23 O ATOM 1439 CB ASN A 93 9.386 -13.514 -2.321 1.00 0.37 C ATOM 1440 CG ASN A 93 10.166 -14.129 -1.175 1.00 0.44 C ATOM 1441 OD1 ASN A 93 10.400 -13.485 -0.161 1.00 0.71 O ATOM 1442 ND2 ASN A 93 10.566 -15.378 -1.321 1.00 0.83 N ATOM 0 H ASN A 93 7.219 -12.173 -3.371 1.00 0.30 H new ATOM 0 HA ASN A 93 7.719 -14.870 -2.253 1.00 0.32 H new ATOM 0 HB2 ASN A 93 9.769 -13.902 -3.265 1.00 0.37 H new ATOM 0 HB3 ASN A 93 9.550 -12.436 -2.329 1.00 0.37 H new ATOM 0 HD21 ASN A 93 11.088 -15.837 -0.575 1.00 0.83 H new ATOM 0 HD22 ASN A 93 10.353 -15.885 -2.180 1.00 0.83 H new ATOM 1449 N ARG A 94 6.883 -14.177 -0.083 1.00 0.34 N ATOM 1450 CA ARG A 94 6.310 -13.849 1.217 1.00 0.37 C ATOM 1451 C ARG A 94 7.292 -13.062 2.080 1.00 0.30 C ATOM 1452 O ARG A 94 6.893 -12.167 2.822 1.00 0.27 O ATOM 1453 CB ARG A 94 5.888 -15.138 1.932 1.00 0.57 C ATOM 1454 CG ARG A 94 5.707 -14.988 3.427 1.00 0.90 C ATOM 1455 CD ARG A 94 4.533 -14.101 3.755 1.00 0.71 C ATOM 1456 NE ARG A 94 4.436 -13.843 5.190 1.00 0.99 N ATOM 1457 CZ ARG A 94 3.512 -13.071 5.748 1.00 1.35 C ATOM 1458 NH1 ARG A 94 2.565 -12.527 5.000 1.00 2.16 N ATOM 1459 NH2 ARG A 94 3.527 -12.857 7.059 1.00 1.70 N ATOM 0 H ARG A 94 6.916 -15.178 -0.279 1.00 0.34 H new ATOM 0 HA ARG A 94 5.436 -13.218 1.056 1.00 0.37 H new ATOM 0 HB2 ARG A 94 4.953 -15.491 1.498 1.00 0.57 H new ATOM 0 HB3 ARG A 94 6.637 -15.907 1.743 1.00 0.57 H new ATOM 0 HG2 ARG A 94 5.560 -15.970 3.877 1.00 0.90 H new ATOM 0 HG3 ARG A 94 6.614 -14.570 3.864 1.00 0.90 H new ATOM 0 HD2 ARG A 94 4.630 -13.156 3.221 1.00 0.71 H new ATOM 0 HD3 ARG A 94 3.613 -14.571 3.407 1.00 0.71 H new ATOM 0 HE ARG A 94 5.122 -14.284 5.802 1.00 0.99 H new ATOM 0 HH11 ARG A 94 2.546 -12.701 3.995 1.00 2.16 H new ATOM 0 HH12 ARG A 94 1.855 -11.934 5.428 1.00 2.16 H new ATOM 0 HH21 ARG A 94 4.249 -13.286 7.638 1.00 1.70 H new ATOM 0 HH22 ARG A 94 2.816 -12.263 7.487 1.00 1.70 H new ATOM 1473 N THR A 95 8.567 -13.380 1.966 1.00 0.30 N ATOM 1474 CA THR A 95 9.577 -12.743 2.791 1.00 0.27 C ATOM 1475 C THR A 95 9.773 -11.287 2.372 1.00 0.21 C ATOM 1476 O THR A 95 9.646 -10.378 3.189 1.00 0.18 O ATOM 1477 CB THR A 95 10.912 -13.499 2.709 1.00 0.32 C ATOM 1478 OG1 THR A 95 10.741 -14.847 3.169 1.00 0.40 O ATOM 1479 CG2 THR A 95 11.969 -12.802 3.535 1.00 0.32 C ATOM 0 H THR A 95 8.928 -14.074 1.312 1.00 0.30 H new ATOM 0 HA THR A 95 9.230 -12.768 3.824 1.00 0.27 H new ATOM 0 HB THR A 95 11.238 -13.514 1.669 1.00 0.32 H new ATOM 0 HG1 THR A 95 11.596 -15.323 3.112 1.00 0.40 H new ATOM 0 HG21 THR A 95 12.907 -13.352 3.464 1.00 0.32 H new ATOM 0 HG22 THR A 95 12.114 -11.789 3.161 1.00 0.32 H new ATOM 0 HG23 THR A 95 11.649 -12.762 4.576 1.00 0.32 H new ATOM 1487 N VAL A 96 10.070 -11.086 1.092 1.00 0.23 N ATOM 1488 CA VAL A 96 10.200 -9.754 0.507 1.00 0.21 C ATOM 1489 C VAL A 96 9.062 -8.849 0.928 1.00 0.19 C ATOM 1490 O VAL A 96 9.287 -7.790 1.508 1.00 0.19 O ATOM 1491 CB VAL A 96 10.195 -9.816 -1.032 1.00 0.25 C ATOM 1492 CG1 VAL A 96 10.299 -8.416 -1.620 1.00 0.28 C ATOM 1493 CG2 VAL A 96 11.329 -10.688 -1.539 1.00 0.29 C ATOM 0 H VAL A 96 10.228 -11.844 0.428 1.00 0.23 H new ATOM 0 HA VAL A 96 11.149 -9.356 0.867 1.00 0.21 H new ATOM 0 HB VAL A 96 9.253 -10.260 -1.353 1.00 0.25 H new ATOM 0 HG11 VAL A 96 10.294 -8.477 -2.708 1.00 0.28 H new ATOM 0 HG12 VAL A 96 9.451 -7.817 -1.286 1.00 0.28 H new ATOM 0 HG13 VAL A 96 11.226 -7.949 -1.287 1.00 0.28 H new ATOM 0 HG21 VAL A 96 11.306 -10.717 -2.628 1.00 0.29 H new ATOM 0 HG22 VAL A 96 12.282 -10.275 -1.207 1.00 0.29 H new ATOM 0 HG23 VAL A 96 11.215 -11.698 -1.146 1.00 0.29 H new ATOM 1503 N MET A 97 7.838 -9.263 0.636 1.00 0.19 N ATOM 1504 CA MET A 97 6.686 -8.447 0.961 1.00 0.19 C ATOM 1505 C MET A 97 6.568 -8.230 2.466 1.00 0.17 C ATOM 1506 O MET A 97 6.093 -7.191 2.905 1.00 0.19 O ATOM 1507 CB MET A 97 5.418 -9.065 0.378 1.00 0.21 C ATOM 1508 CG MET A 97 4.969 -10.359 1.033 1.00 0.22 C ATOM 1509 SD MET A 97 3.354 -10.245 1.825 1.00 0.29 S ATOM 1510 CE MET A 97 3.747 -9.415 3.350 1.00 0.17 C ATOM 0 H MET A 97 7.622 -10.149 0.180 1.00 0.19 H new ATOM 0 HA MET A 97 6.820 -7.465 0.508 1.00 0.19 H new ATOM 0 HB2 MET A 97 4.610 -8.338 0.456 1.00 0.21 H new ATOM 0 HB3 MET A 97 5.579 -9.251 -0.684 1.00 0.21 H new ATOM 0 HG2 MET A 97 4.940 -11.147 0.280 1.00 0.22 H new ATOM 0 HG3 MET A 97 5.709 -10.656 1.776 1.00 0.22 H new ATOM 0 HE1 MET A 97 2.880 -9.438 4.011 1.00 0.17 H new ATOM 0 HE2 MET A 97 4.585 -9.918 3.833 1.00 0.17 H new ATOM 0 HE3 MET A 97 4.017 -8.380 3.142 1.00 0.17 H new ATOM 1520 N ASP A 98 7.032 -9.187 3.265 1.00 0.16 N ATOM 1521 CA ASP A 98 6.993 -9.024 4.714 1.00 0.16 C ATOM 1522 C ASP A 98 7.994 -7.961 5.128 1.00 0.15 C ATOM 1523 O ASP A 98 7.767 -7.197 6.064 1.00 0.22 O ATOM 1524 CB ASP A 98 7.301 -10.341 5.429 1.00 0.21 C ATOM 1525 CG ASP A 98 7.357 -10.183 6.939 1.00 0.30 C ATOM 1526 OD1 ASP A 98 6.287 -10.023 7.566 1.00 0.38 O ATOM 1527 OD2 ASP A 98 8.468 -10.226 7.508 1.00 0.39 O ATOM 0 H ASP A 98 7.432 -10.068 2.941 1.00 0.16 H new ATOM 0 HA ASP A 98 5.988 -8.716 5.001 1.00 0.16 H new ATOM 0 HB2 ASP A 98 6.539 -11.077 5.172 1.00 0.21 H new ATOM 0 HB3 ASP A 98 8.254 -10.730 5.072 1.00 0.21 H new ATOM 1532 N ASN A 99 9.074 -7.891 4.370 1.00 0.12 N ATOM 1533 CA ASN A 99 10.169 -6.970 4.638 1.00 0.13 C ATOM 1534 C ASN A 99 9.801 -5.575 4.177 1.00 0.15 C ATOM 1535 O ASN A 99 9.966 -4.597 4.903 1.00 0.24 O ATOM 1536 CB ASN A 99 11.425 -7.430 3.893 1.00 0.22 C ATOM 1537 CG ASN A 99 11.980 -8.734 4.415 1.00 0.71 C ATOM 1538 OD1 ASN A 99 12.456 -9.574 3.511 1.00 1.55 O flip ATOM 1539 ND2 ASN A 99 11.949 -9.003 5.616 1.00 0.50 N flip ATOM 0 H ASN A 99 9.219 -8.474 3.546 1.00 0.12 H new ATOM 0 HA ASN A 99 10.361 -6.957 5.711 1.00 0.13 H new ATOM 0 HB2 ASN A 99 11.192 -7.539 2.834 1.00 0.22 H new ATOM 0 HB3 ASN A 99 12.191 -6.658 3.973 1.00 0.22 H new ATOM 0 HD21 ASN A 99 11.573 -8.326 6.281 1.00 0.50 H new ATOM 0 HD22 ASN A 99 12.299 -9.902 5.946 1.00 0.50 H new ATOM 1546 N ILE A 100 9.311 -5.496 2.957 1.00 0.12 N ATOM 1547 CA ILE A 100 8.841 -4.247 2.391 1.00 0.12 C ATOM 1548 C ILE A 100 7.752 -3.645 3.266 1.00 0.11 C ATOM 1549 O ILE A 100 7.825 -2.479 3.657 1.00 0.13 O ATOM 1550 CB ILE A 100 8.295 -4.475 0.970 1.00 0.11 C ATOM 1551 CG1 ILE A 100 9.419 -4.920 0.043 1.00 0.13 C ATOM 1552 CG2 ILE A 100 7.646 -3.215 0.429 1.00 0.12 C ATOM 1553 CD1 ILE A 100 10.492 -3.875 -0.125 1.00 0.11 C ATOM 0 H ILE A 100 9.227 -6.296 2.329 1.00 0.12 H new ATOM 0 HA ILE A 100 9.682 -3.555 2.343 1.00 0.12 H new ATOM 0 HB ILE A 100 7.538 -5.257 1.018 1.00 0.11 H new ATOM 0 HG12 ILE A 100 9.867 -5.833 0.436 1.00 0.13 H new ATOM 0 HG13 ILE A 100 9.002 -5.165 -0.934 1.00 0.13 H new ATOM 0 HG21 ILE A 100 7.269 -3.403 -0.576 1.00 0.12 H new ATOM 0 HG22 ILE A 100 6.820 -2.924 1.078 1.00 0.12 H new ATOM 0 HG23 ILE A 100 8.382 -2.412 0.396 1.00 0.12 H new ATOM 0 HD11 ILE A 100 11.264 -4.251 -0.796 1.00 0.11 H new ATOM 0 HD12 ILE A 100 10.055 -2.969 -0.546 1.00 0.11 H new ATOM 0 HD13 ILE A 100 10.934 -3.648 0.845 1.00 0.11 H new ATOM 1565 N LYS A 101 6.756 -4.462 3.587 1.00 0.11 N ATOM 1566 CA LYS A 101 5.662 -4.042 4.444 1.00 0.12 C ATOM 1567 C LYS A 101 6.182 -3.531 5.792 1.00 0.11 C ATOM 1568 O LYS A 101 5.827 -2.439 6.232 1.00 0.14 O ATOM 1569 CB LYS A 101 4.701 -5.214 4.665 1.00 0.18 C ATOM 1570 CG LYS A 101 3.783 -5.046 5.860 1.00 0.89 C ATOM 1571 CD LYS A 101 3.454 -6.383 6.509 1.00 0.75 C ATOM 1572 CE LYS A 101 4.615 -6.927 7.339 1.00 0.42 C ATOM 1573 NZ LYS A 101 4.337 -8.305 7.825 1.00 1.11 N ATOM 0 H LYS A 101 6.687 -5.426 3.262 1.00 0.11 H new ATOM 0 HA LYS A 101 5.134 -3.225 3.952 1.00 0.12 H new ATOM 0 HB2 LYS A 101 4.094 -5.345 3.770 1.00 0.18 H new ATOM 0 HB3 LYS A 101 5.282 -6.127 4.793 1.00 0.18 H new ATOM 0 HG2 LYS A 101 4.256 -4.392 6.593 1.00 0.89 H new ATOM 0 HG3 LYS A 101 2.861 -4.558 5.545 1.00 0.89 H new ATOM 0 HD2 LYS A 101 2.577 -6.269 7.146 1.00 0.75 H new ATOM 0 HD3 LYS A 101 3.194 -7.105 5.735 1.00 0.75 H new ATOM 0 HE2 LYS A 101 5.524 -6.928 6.738 1.00 0.42 H new ATOM 0 HE3 LYS A 101 4.796 -6.269 8.189 1.00 0.42 H new ATOM 0 HZ1 LYS A 101 5.230 -8.832 7.903 1.00 1.11 H new ATOM 0 HZ2 LYS A 101 3.880 -8.258 8.758 1.00 1.11 H new ATOM 0 HZ3 LYS A 101 3.707 -8.789 7.154 1.00 1.11 H new ATOM 1587 N MET A 102 7.039 -4.320 6.438 1.00 0.09 N ATOM 1588 CA MET A 102 7.537 -3.975 7.770 1.00 0.09 C ATOM 1589 C MET A 102 8.410 -2.727 7.716 1.00 0.09 C ATOM 1590 O MET A 102 8.544 -2.009 8.702 1.00 0.12 O ATOM 1591 CB MET A 102 8.301 -5.157 8.387 1.00 0.10 C ATOM 1592 CG MET A 102 9.645 -5.457 7.747 1.00 0.16 C ATOM 1593 SD MET A 102 11.001 -4.442 8.371 1.00 0.88 S ATOM 1594 CE MET A 102 11.022 -4.928 10.092 1.00 1.17 C ATOM 0 H MET A 102 7.402 -5.197 6.064 1.00 0.09 H new ATOM 0 HA MET A 102 6.681 -3.757 8.408 1.00 0.09 H new ATOM 0 HB2 MET A 102 8.457 -4.956 9.447 1.00 0.10 H new ATOM 0 HB3 MET A 102 7.677 -6.048 8.320 1.00 0.10 H new ATOM 0 HG2 MET A 102 9.887 -6.507 7.910 1.00 0.16 H new ATOM 0 HG3 MET A 102 9.563 -5.312 6.670 1.00 0.16 H new ATOM 0 HE1 MET A 102 12.030 -4.813 10.490 1.00 1.17 H new ATOM 0 HE2 MET A 102 10.335 -4.298 10.656 1.00 1.17 H new ATOM 0 HE3 MET A 102 10.714 -5.970 10.180 1.00 1.17 H new ATOM 1604 N THR A 103 8.990 -2.470 6.553 1.00 0.08 N ATOM 1605 CA THR A 103 9.795 -1.286 6.344 1.00 0.08 C ATOM 1606 C THR A 103 8.919 -0.045 6.347 1.00 0.08 C ATOM 1607 O THR A 103 9.189 0.932 7.049 1.00 0.09 O ATOM 1608 CB THR A 103 10.540 -1.369 5.001 1.00 0.10 C ATOM 1609 OG1 THR A 103 11.503 -2.430 5.037 1.00 0.15 O ATOM 1610 CG2 THR A 103 11.226 -0.063 4.675 1.00 0.11 C ATOM 0 H THR A 103 8.914 -3.075 5.735 1.00 0.08 H new ATOM 0 HA THR A 103 10.520 -1.224 7.156 1.00 0.08 H new ATOM 0 HB THR A 103 9.807 -1.573 4.221 1.00 0.10 H new ATOM 0 HG1 THR A 103 11.105 -3.246 4.667 1.00 0.15 H new ATOM 0 HG21 THR A 103 11.744 -0.153 3.720 1.00 0.11 H new ATOM 0 HG22 THR A 103 10.483 0.732 4.612 1.00 0.11 H new ATOM 0 HG23 THR A 103 11.946 0.175 5.458 1.00 0.11 H new ATOM 1618 N LEU A 104 7.856 -0.109 5.566 1.00 0.08 N ATOM 1619 CA LEU A 104 6.977 1.023 5.380 1.00 0.09 C ATOM 1620 C LEU A 104 6.224 1.352 6.654 1.00 0.11 C ATOM 1621 O LEU A 104 6.279 2.475 7.126 1.00 0.13 O ATOM 1622 CB LEU A 104 5.971 0.727 4.274 1.00 0.09 C ATOM 1623 CG LEU A 104 6.551 0.381 2.903 1.00 0.09 C ATOM 1624 CD1 LEU A 104 5.559 -0.415 2.093 1.00 0.11 C ATOM 1625 CD2 LEU A 104 6.918 1.627 2.144 1.00 0.11 C ATOM 0 H LEU A 104 7.582 -0.943 5.047 1.00 0.08 H new ATOM 0 HA LEU A 104 7.594 1.879 5.106 1.00 0.09 H new ATOM 0 HB2 LEU A 104 5.341 -0.102 4.598 1.00 0.09 H new ATOM 0 HB3 LEU A 104 5.322 1.595 4.161 1.00 0.09 H new ATOM 0 HG LEU A 104 7.449 -0.215 3.067 1.00 0.09 H new ATOM 0 HD11 LEU A 104 5.990 -0.652 1.120 1.00 0.11 H new ATOM 0 HD12 LEU A 104 5.319 -1.339 2.618 1.00 0.11 H new ATOM 0 HD13 LEU A 104 4.650 0.170 1.954 1.00 0.11 H new ATOM 0 HD21 LEU A 104 7.328 1.353 1.172 1.00 0.11 H new ATOM 0 HD22 LEU A 104 6.029 2.242 2.003 1.00 0.11 H new ATOM 0 HD23 LEU A 104 7.663 2.190 2.707 1.00 0.11 H new ATOM 1637 N GLN A 105 5.496 0.376 7.186 1.00 0.12 N ATOM 1638 CA GLN A 105 4.720 0.572 8.422 1.00 0.18 C ATOM 1639 C GLN A 105 5.558 1.192 9.539 1.00 0.18 C ATOM 1640 O GLN A 105 5.027 1.914 10.378 1.00 0.22 O ATOM 1641 CB GLN A 105 4.139 -0.737 8.945 1.00 0.28 C ATOM 1642 CG GLN A 105 3.349 -1.526 7.927 1.00 0.39 C ATOM 1643 CD GLN A 105 2.672 -2.724 8.537 1.00 0.64 C ATOM 1644 OE1 GLN A 105 3.425 -3.792 8.703 1.00 1.45 O flip ATOM 1645 NE2 GLN A 105 1.497 -2.683 8.890 1.00 0.99 N flip ATOM 0 H GLN A 105 5.422 -0.560 6.787 1.00 0.12 H new ATOM 0 HA GLN A 105 3.913 1.253 8.149 1.00 0.18 H new ATOM 0 HB2 GLN A 105 4.954 -1.359 9.314 1.00 0.28 H new ATOM 0 HB3 GLN A 105 3.494 -0.519 9.796 1.00 0.28 H new ATOM 0 HG2 GLN A 105 2.599 -0.880 7.472 1.00 0.39 H new ATOM 0 HG3 GLN A 105 4.014 -1.854 7.128 1.00 0.39 H new ATOM 0 HE21 GLN A 105 0.949 -1.835 8.742 1.00 0.99 H new ATOM 0 HE22 GLN A 105 1.068 -3.497 9.331 1.00 0.99 H new ATOM 1654 N GLN A 106 6.862 0.922 9.542 1.00 0.17 N ATOM 1655 CA GLN A 106 7.750 1.482 10.548 1.00 0.20 C ATOM 1656 C GLN A 106 7.726 2.999 10.455 1.00 0.20 C ATOM 1657 O GLN A 106 7.866 3.715 11.446 1.00 0.36 O ATOM 1658 CB GLN A 106 9.161 0.964 10.326 1.00 0.25 C ATOM 1659 CG GLN A 106 9.499 -0.291 11.112 1.00 0.30 C ATOM 1660 CD GLN A 106 10.932 -0.740 10.895 1.00 0.38 C ATOM 1661 OE1 GLN A 106 11.842 -0.301 11.598 1.00 0.65 O ATOM 1662 NE2 GLN A 106 11.143 -1.623 9.933 1.00 0.47 N ATOM 0 H GLN A 106 7.322 0.320 8.859 1.00 0.17 H new ATOM 0 HA GLN A 106 7.416 1.182 11.541 1.00 0.20 H new ATOM 0 HB2 GLN A 106 9.298 0.761 9.264 1.00 0.25 H new ATOM 0 HB3 GLN A 106 9.869 1.748 10.594 1.00 0.25 H new ATOM 0 HG2 GLN A 106 9.336 -0.107 12.174 1.00 0.30 H new ATOM 0 HG3 GLN A 106 8.821 -1.093 10.820 1.00 0.30 H new ATOM 0 HE21 GLN A 106 10.362 -1.963 9.372 1.00 0.47 H new ATOM 0 HE22 GLN A 106 12.087 -1.964 9.752 1.00 0.47 H new ATOM 1671 N ILE A 107 7.519 3.449 9.235 1.00 0.13 N ATOM 1672 CA ILE A 107 7.410 4.850 8.881 1.00 0.13 C ATOM 1673 C ILE A 107 5.989 5.342 9.089 1.00 0.14 C ATOM 1674 O ILE A 107 5.758 6.401 9.652 1.00 0.17 O ATOM 1675 CB ILE A 107 7.741 5.008 7.389 1.00 0.13 C ATOM 1676 CG1 ILE A 107 9.076 4.330 7.062 1.00 0.13 C ATOM 1677 CG2 ILE A 107 7.727 6.470 6.997 1.00 0.16 C ATOM 1678 CD1 ILE A 107 9.247 3.977 5.602 1.00 0.14 C ATOM 0 H ILE A 107 7.418 2.827 8.433 1.00 0.13 H new ATOM 0 HA ILE A 107 8.095 5.423 9.507 1.00 0.13 H new ATOM 0 HB ILE A 107 6.974 4.509 6.797 1.00 0.13 H new ATOM 0 HG12 ILE A 107 9.890 4.990 7.363 1.00 0.13 H new ATOM 0 HG13 ILE A 107 9.165 3.421 7.657 1.00 0.13 H new ATOM 0 HG21 ILE A 107 7.963 6.565 5.937 1.00 0.16 H new ATOM 0 HG22 ILE A 107 6.739 6.888 7.187 1.00 0.16 H new ATOM 0 HG23 ILE A 107 8.469 7.011 7.584 1.00 0.16 H new ATOM 0 HD11 ILE A 107 10.217 3.501 5.454 1.00 0.14 H new ATOM 0 HD12 ILE A 107 8.456 3.291 5.298 1.00 0.14 H new ATOM 0 HD13 ILE A 107 9.192 4.884 5.000 1.00 0.14 H new ATOM 1690 N ILE A 108 5.041 4.564 8.613 1.00 0.13 N ATOM 1691 CA ILE A 108 3.648 4.968 8.636 1.00 0.17 C ATOM 1692 C ILE A 108 3.148 5.103 10.069 1.00 0.23 C ATOM 1693 O ILE A 108 2.603 6.136 10.438 1.00 0.29 O ATOM 1694 CB ILE A 108 2.777 3.978 7.843 1.00 0.19 C ATOM 1695 CG1 ILE A 108 3.552 3.544 6.594 1.00 0.18 C ATOM 1696 CG2 ILE A 108 1.444 4.611 7.478 1.00 0.26 C ATOM 1697 CD1 ILE A 108 2.700 3.202 5.397 1.00 0.15 C ATOM 0 H ILE A 108 5.208 3.645 8.204 1.00 0.13 H new ATOM 0 HA ILE A 108 3.571 5.944 8.157 1.00 0.17 H new ATOM 0 HB ILE A 108 2.557 3.101 8.452 1.00 0.19 H new ATOM 0 HG12 ILE A 108 4.238 4.344 6.315 1.00 0.18 H new ATOM 0 HG13 ILE A 108 4.161 2.676 6.847 1.00 0.18 H new ATOM 0 HG21 ILE A 108 0.843 3.895 6.918 1.00 0.26 H new ATOM 0 HG22 ILE A 108 0.915 4.896 8.388 1.00 0.26 H new ATOM 0 HG23 ILE A 108 1.617 5.497 6.867 1.00 0.26 H new ATOM 0 HD11 ILE A 108 3.341 2.908 4.566 1.00 0.15 H new ATOM 0 HD12 ILE A 108 2.032 2.379 5.649 1.00 0.15 H new ATOM 0 HD13 ILE A 108 2.110 4.073 5.109 1.00 0.15 H new ATOM 1709 N SER A 109 3.364 4.072 10.881 1.00 0.28 N ATOM 1710 CA SER A 109 3.047 4.132 12.307 1.00 0.37 C ATOM 1711 C SER A 109 3.787 5.290 12.976 1.00 0.37 C ATOM 1712 O SER A 109 3.329 5.841 13.974 1.00 0.43 O ATOM 1713 CB SER A 109 3.419 2.812 12.979 1.00 0.45 C ATOM 1714 OG SER A 109 2.776 1.722 12.342 1.00 1.22 O ATOM 0 H SER A 109 3.758 3.182 10.576 1.00 0.28 H new ATOM 0 HA SER A 109 1.976 4.300 12.418 1.00 0.37 H new ATOM 0 HB2 SER A 109 4.500 2.673 12.944 1.00 0.45 H new ATOM 0 HB3 SER A 109 3.136 2.842 14.031 1.00 0.45 H new ATOM 0 HG SER A 109 3.284 1.463 11.545 1.00 1.22 H new ATOM 1720 N ARG A 110 4.920 5.667 12.392 1.00 0.33 N ATOM 1721 CA ARG A 110 5.713 6.789 12.871 1.00 0.35 C ATOM 1722 C ARG A 110 4.976 8.092 12.617 1.00 0.38 C ATOM 1723 O ARG A 110 4.989 9.008 13.439 1.00 0.48 O ATOM 1724 CB ARG A 110 7.063 6.800 12.153 1.00 0.34 C ATOM 1725 CG ARG A 110 8.224 6.447 13.025 1.00 1.27 C ATOM 1726 CD ARG A 110 9.503 6.464 12.217 1.00 1.25 C ATOM 1727 NE ARG A 110 10.687 6.143 13.016 1.00 2.39 N ATOM 1728 CZ ARG A 110 11.815 5.653 12.500 1.00 2.70 C ATOM 1729 NH1 ARG A 110 11.917 5.453 11.190 1.00 1.97 N ATOM 1730 NH2 ARG A 110 12.844 5.374 13.290 1.00 3.79 N ATOM 0 H ARG A 110 5.313 5.202 11.573 1.00 0.33 H new ATOM 0 HA ARG A 110 5.877 6.684 13.944 1.00 0.35 H new ATOM 0 HB2 ARG A 110 7.024 6.100 11.319 1.00 0.34 H new ATOM 0 HB3 ARG A 110 7.229 7.791 11.730 1.00 0.34 H new ATOM 0 HG2 ARG A 110 8.297 7.154 13.851 1.00 1.27 H new ATOM 0 HG3 ARG A 110 8.074 5.460 13.462 1.00 1.27 H new ATOM 0 HD2 ARG A 110 9.419 5.749 11.398 1.00 1.25 H new ATOM 0 HD3 ARG A 110 9.630 7.449 11.768 1.00 1.25 H new ATOM 0 HE ARG A 110 10.647 6.303 14.023 1.00 2.39 H new ATOM 0 HH11 ARG A 110 11.132 5.674 10.578 1.00 1.97 H new ATOM 0 HH12 ARG A 110 12.780 5.078 10.797 1.00 1.97 H new ATOM 0 HH21 ARG A 110 12.774 5.534 14.295 1.00 3.79 H new ATOM 0 HH22 ARG A 110 13.705 4.999 12.892 1.00 3.79 H new ATOM 1744 N TYR A 111 4.304 8.140 11.483 1.00 0.34 N ATOM 1745 CA TYR A 111 3.595 9.335 11.062 1.00 0.41 C ATOM 1746 C TYR A 111 2.165 9.360 11.593 1.00 0.49 C ATOM 1747 O TYR A 111 1.570 10.425 11.744 1.00 0.60 O ATOM 1748 CB TYR A 111 3.634 9.457 9.540 1.00 0.37 C ATOM 1749 CG TYR A 111 4.945 10.027 9.047 1.00 0.38 C ATOM 1750 CD1 TYR A 111 5.141 11.399 8.952 1.00 0.48 C ATOM 1751 CD2 TYR A 111 5.996 9.193 8.711 1.00 0.34 C ATOM 1752 CE1 TYR A 111 6.350 11.918 8.527 1.00 0.53 C ATOM 1753 CE2 TYR A 111 7.209 9.701 8.292 1.00 0.40 C ATOM 1754 CZ TYR A 111 7.380 11.063 8.201 1.00 0.48 C ATOM 1755 OH TYR A 111 8.590 11.571 7.790 1.00 0.55 O ATOM 0 H TYR A 111 4.234 7.359 10.831 1.00 0.34 H new ATOM 0 HA TYR A 111 4.100 10.201 11.489 1.00 0.41 H new ATOM 0 HB2 TYR A 111 3.476 8.475 9.094 1.00 0.37 H new ATOM 0 HB3 TYR A 111 2.815 10.094 9.207 1.00 0.37 H new ATOM 0 HD1 TYR A 111 4.337 12.070 9.214 1.00 0.48 H new ATOM 0 HD2 TYR A 111 5.865 8.123 8.778 1.00 0.34 H new ATOM 0 HE1 TYR A 111 6.486 12.987 8.451 1.00 0.53 H new ATOM 0 HE2 TYR A 111 8.019 9.033 8.037 1.00 0.40 H new ATOM 0 HH TYR A 111 9.207 10.834 7.600 1.00 0.55 H new ATOM 2059 N PHE B 261 -5.661 -8.077 2.640 1.00 0.48 N ATOM 2060 CA PHE B 261 -4.402 -7.974 3.339 1.00 0.48 C ATOM 2061 C PHE B 261 -4.654 -7.676 4.813 1.00 0.66 C ATOM 2062 O PHE B 261 -5.803 -7.588 5.242 1.00 0.95 O ATOM 2063 CB PHE B 261 -3.573 -6.853 2.722 1.00 0.50 C ATOM 2064 CG PHE B 261 -3.483 -6.909 1.221 1.00 0.46 C ATOM 2065 CD1 PHE B 261 -3.316 -8.115 0.562 1.00 0.44 C ATOM 2066 CD2 PHE B 261 -3.579 -5.751 0.473 1.00 0.67 C ATOM 2067 CE1 PHE B 261 -3.244 -8.163 -0.815 1.00 0.51 C ATOM 2068 CE2 PHE B 261 -3.509 -5.791 -0.904 1.00 0.75 C ATOM 2069 CZ PHE B 261 -3.340 -6.999 -1.549 1.00 0.62 C ATOM 0 HA PHE B 261 -3.861 -8.916 3.254 1.00 0.48 H new ATOM 0 HB2 PHE B 261 -4.003 -5.895 3.014 1.00 0.50 H new ATOM 0 HB3 PHE B 261 -2.566 -6.890 3.137 1.00 0.50 H new ATOM 0 HD1 PHE B 261 -3.241 -9.029 1.132 1.00 0.44 H new ATOM 0 HD2 PHE B 261 -3.710 -4.803 0.973 1.00 0.67 H new ATOM 0 HE1 PHE B 261 -3.113 -9.110 -1.317 1.00 0.51 H new ATOM 0 HE2 PHE B 261 -3.586 -4.878 -1.476 1.00 0.75 H new ATOM 0 HZ PHE B 261 -3.283 -7.033 -2.627 1.00 0.62 H new ATOM 2079 N VAL B 262 -3.590 -7.539 5.586 1.00 0.55 N ATOM 2080 CA VAL B 262 -3.717 -7.153 6.982 1.00 0.67 C ATOM 2081 C VAL B 262 -2.680 -6.087 7.333 1.00 0.54 C ATOM 2082 O VAL B 262 -1.546 -6.130 6.849 1.00 0.50 O ATOM 2083 CB VAL B 262 -3.563 -8.371 7.926 1.00 0.84 C ATOM 2084 CG1 VAL B 262 -2.145 -8.924 7.893 1.00 1.37 C ATOM 2085 CG2 VAL B 262 -3.965 -8.006 9.347 1.00 1.14 C ATOM 0 H VAL B 262 -2.631 -7.689 5.272 1.00 0.55 H new ATOM 0 HA VAL B 262 -4.717 -6.743 7.122 1.00 0.67 H new ATOM 0 HB VAL B 262 -4.233 -9.153 7.569 1.00 0.84 H new ATOM 0 HG11 VAL B 262 -2.072 -9.778 8.567 1.00 1.37 H new ATOM 0 HG12 VAL B 262 -1.901 -9.240 6.879 1.00 1.37 H new ATOM 0 HG13 VAL B 262 -1.445 -8.151 8.210 1.00 1.37 H new ATOM 0 HG21 VAL B 262 -3.849 -8.876 9.993 1.00 1.14 H new ATOM 0 HG22 VAL B 262 -3.329 -7.198 9.709 1.00 1.14 H new ATOM 0 HG23 VAL B 262 -5.006 -7.682 9.359 1.00 1.14 H new ATOM 2095 N GLU B 263 -3.090 -5.111 8.128 1.00 0.57 N ATOM 2096 CA GLU B 263 -2.169 -4.109 8.637 1.00 0.55 C ATOM 2097 C GLU B 263 -1.534 -4.637 9.918 1.00 0.56 C ATOM 2098 O GLU B 263 -2.236 -4.975 10.873 1.00 0.62 O ATOM 2099 CB GLU B 263 -2.904 -2.793 8.918 1.00 0.73 C ATOM 2100 CG GLU B 263 -1.977 -1.597 9.094 1.00 1.21 C ATOM 2101 CD GLU B 263 -2.665 -0.412 9.736 1.00 1.73 C ATOM 2102 OE1 GLU B 263 -3.309 0.374 9.010 1.00 2.20 O ATOM 2103 OE2 GLU B 263 -2.566 -0.252 10.970 1.00 2.24 O ATOM 0 H GLU B 263 -4.056 -4.992 8.434 1.00 0.57 H new ATOM 0 HA GLU B 263 -1.398 -3.912 7.892 1.00 0.55 H new ATOM 0 HB2 GLU B 263 -3.592 -2.590 8.098 1.00 0.73 H new ATOM 0 HB3 GLU B 263 -3.507 -2.909 9.819 1.00 0.73 H new ATOM 0 HG2 GLU B 263 -1.124 -1.891 9.705 1.00 1.21 H new ATOM 0 HG3 GLU B 263 -1.585 -1.301 8.121 1.00 1.21 H new