USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 479 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0877 USER MOD Single : A 7 TYR OH : rot 180:sc= -0.142 USER MOD Single : A 13 SER OG : rot 51:sc= 0.6 USER MOD Single : A 14 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0622 USER MOD Single : A 16 ASN : amide:sc= 0 K(o=0,f=-0.94) USER MOD Single : A 17 CYS SG : rot -121:sc= 0.557 USER MOD Single : A 20 LYS NZ :NH3+ -134:sc= -0.0564 (180deg=-0.882) USER MOD Single : A 24 ASN : amide:sc= -1.39 X(o=-1.4,f=-1.2) USER MOD Single : A 26 LYS NZ :NH3+ 168:sc= 1.27 (180deg=1.07) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.343 K(o=-0.34,f=-3.5!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 157:sc= -0.25 (180deg=-1.02) USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.051 USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.0675 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 53 GLN : amide:sc= -0.446 K(o=-0.45,f=-2.1) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 HIS : no HE2:sc= 0.607 K(o=0.61,f=-3.3!) USER MOD Single : A 64 LYS NZ :NH3+ -153:sc= 1.18 (180deg=1.15) USER MOD ----------------------------------------------------------------- ATOM 45 N LYS A 4 -10.851 -5.070 -7.616 1.00 1.00 N ATOM 46 CA LYS A 4 -9.987 -3.973 -7.216 1.00 0.75 C ATOM 47 C LYS A 4 -10.462 -3.466 -5.861 1.00 0.68 C ATOM 48 O LYS A 4 -11.652 -3.530 -5.555 1.00 0.78 O ATOM 49 CB LYS A 4 -10.020 -2.877 -8.293 1.00 0.93 C ATOM 50 CG LYS A 4 -11.434 -2.333 -8.562 1.00 1.26 C ATOM 51 CD LYS A 4 -11.477 -1.557 -9.883 1.00 1.83 C ATOM 52 CE LYS A 4 -12.933 -1.194 -10.213 1.00 2.40 C ATOM 53 NZ LYS A 4 -13.067 -0.579 -11.547 1.00 3.81 N ATOM 0 HA LYS A 4 -8.951 -4.298 -7.120 1.00 0.75 H new ATOM 0 HB2 LYS A 4 -9.374 -2.055 -7.985 1.00 0.93 H new ATOM 0 HB3 LYS A 4 -9.609 -3.276 -9.220 1.00 0.93 H new ATOM 0 HG2 LYS A 4 -12.145 -3.158 -8.597 1.00 1.26 H new ATOM 0 HG3 LYS A 4 -11.740 -1.682 -7.743 1.00 1.26 H new ATOM 0 HD2 LYS A 4 -10.873 -0.653 -9.806 1.00 1.83 H new ATOM 0 HD3 LYS A 4 -11.050 -2.159 -10.685 1.00 1.83 H new ATOM 0 HE2 LYS A 4 -13.549 -2.092 -10.166 1.00 2.40 H new ATOM 0 HE3 LYS A 4 -13.314 -0.506 -9.458 1.00 2.40 H new ATOM 0 HZ1 LYS A 4 -14.066 -0.351 -11.726 1.00 3.81 H new ATOM 0 HZ2 LYS A 4 -12.501 0.293 -11.586 1.00 3.81 H new ATOM 0 HZ3 LYS A 4 -12.729 -1.244 -12.271 1.00 3.81 H new ATOM 67 N THR A 5 -9.553 -2.965 -5.027 1.00 0.54 N ATOM 68 CA THR A 5 -9.915 -2.405 -3.733 1.00 0.50 C ATOM 69 C THR A 5 -8.960 -1.290 -3.420 1.00 0.43 C ATOM 70 O THR A 5 -7.811 -1.321 -3.861 1.00 0.44 O ATOM 71 CB THR A 5 -9.877 -3.480 -2.639 1.00 0.54 C ATOM 72 OG1 THR A 5 -10.808 -4.437 -3.039 1.00 0.67 O ATOM 73 CG2 THR A 5 -10.319 -2.976 -1.261 1.00 0.54 C ATOM 0 H THR A 5 -8.554 -2.937 -5.230 1.00 0.54 H new ATOM 0 HA THR A 5 -10.934 -2.021 -3.770 1.00 0.50 H new ATOM 0 HB THR A 5 -8.853 -3.838 -2.534 1.00 0.54 H new ATOM 0 HG1 THR A 5 -10.836 -5.162 -2.380 1.00 0.67 H new ATOM 0 HG21 THR A 5 -10.265 -3.792 -0.541 1.00 0.54 H new ATOM 0 HG22 THR A 5 -9.662 -2.167 -0.942 1.00 0.54 H new ATOM 0 HG23 THR A 5 -11.344 -2.610 -1.319 1.00 0.54 H new ATOM 81 N VAL A 6 -9.446 -0.312 -2.659 1.00 0.43 N ATOM 82 CA VAL A 6 -8.626 0.759 -2.184 1.00 0.42 C ATOM 83 C VAL A 6 -8.893 1.043 -0.712 1.00 0.47 C ATOM 84 O VAL A 6 -10.043 1.096 -0.282 1.00 0.71 O ATOM 85 CB VAL A 6 -8.775 1.954 -3.132 1.00 0.47 C ATOM 86 CG1 VAL A 6 -10.221 2.326 -3.467 1.00 0.55 C ATOM 87 CG2 VAL A 6 -8.056 3.209 -2.634 1.00 0.51 C ATOM 0 H VAL A 6 -10.421 -0.255 -2.364 1.00 0.43 H new ATOM 0 HA VAL A 6 -7.570 0.488 -2.204 1.00 0.42 H new ATOM 0 HB VAL A 6 -8.299 1.597 -4.045 1.00 0.47 H new ATOM 0 HG11 VAL A 6 -10.229 3.181 -4.143 1.00 0.55 H new ATOM 0 HG12 VAL A 6 -10.713 1.480 -3.947 1.00 0.55 H new ATOM 0 HG13 VAL A 6 -10.752 2.582 -2.550 1.00 0.55 H new ATOM 0 HG21 VAL A 6 -8.200 4.019 -3.349 1.00 0.51 H new ATOM 0 HG22 VAL A 6 -8.464 3.503 -1.667 1.00 0.51 H new ATOM 0 HG23 VAL A 6 -6.991 3.001 -2.530 1.00 0.51 H new ATOM 97 N TYR A 7 -7.808 1.169 0.052 1.00 0.30 N ATOM 98 CA TYR A 7 -7.793 1.221 1.502 1.00 0.27 C ATOM 99 C TYR A 7 -7.283 2.599 1.920 1.00 0.26 C ATOM 100 O TYR A 7 -6.540 3.231 1.167 1.00 0.39 O ATOM 101 CB TYR A 7 -6.860 0.126 2.039 1.00 0.31 C ATOM 102 CG TYR A 7 -7.094 -1.286 1.525 1.00 0.36 C ATOM 103 CD1 TYR A 7 -6.725 -1.650 0.214 1.00 1.96 C ATOM 104 CD2 TYR A 7 -7.546 -2.282 2.409 1.00 1.49 C ATOM 105 CE1 TYR A 7 -6.956 -2.956 -0.250 1.00 2.02 C ATOM 106 CE2 TYR A 7 -7.787 -3.585 1.945 1.00 1.45 C ATOM 107 CZ TYR A 7 -7.520 -3.914 0.609 1.00 0.53 C ATOM 108 OH TYR A 7 -7.710 -5.195 0.193 1.00 0.67 O ATOM 0 H TYR A 7 -6.873 1.241 -0.350 1.00 0.30 H new ATOM 0 HA TYR A 7 -8.792 1.057 1.905 1.00 0.27 H new ATOM 0 HB2 TYR A 7 -5.834 0.408 1.803 1.00 0.31 H new ATOM 0 HB3 TYR A 7 -6.944 0.110 3.126 1.00 0.31 H new ATOM 0 HD1 TYR A 7 -6.263 -0.922 -0.436 1.00 1.96 H new ATOM 0 HD2 TYR A 7 -7.708 -2.043 3.450 1.00 1.49 H new ATOM 0 HE1 TYR A 7 -6.701 -3.223 -1.265 1.00 2.02 H new ATOM 0 HE2 TYR A 7 -8.178 -4.334 2.618 1.00 1.45 H new ATOM 0 HH TYR A 7 -8.109 -5.719 0.919 1.00 0.67 H new ATOM 118 N ARG A 8 -7.667 3.077 3.106 1.00 0.19 N ATOM 119 CA ARG A 8 -7.194 4.361 3.614 1.00 0.23 C ATOM 120 C ARG A 8 -5.954 4.115 4.474 1.00 0.22 C ATOM 121 O ARG A 8 -6.077 3.515 5.537 1.00 0.42 O ATOM 122 CB ARG A 8 -8.291 5.015 4.471 1.00 0.38 C ATOM 123 CG ARG A 8 -9.373 5.738 3.658 1.00 0.94 C ATOM 124 CD ARG A 8 -10.557 6.049 4.587 1.00 1.72 C ATOM 125 NE ARG A 8 -11.471 7.071 4.044 1.00 2.24 N ATOM 126 CZ ARG A 8 -12.693 7.340 4.545 1.00 3.27 C ATOM 127 NH1 ARG A 8 -13.191 6.590 5.530 1.00 4.10 N ATOM 128 NH2 ARG A 8 -13.414 8.362 4.072 1.00 4.09 N ATOM 0 H ARG A 8 -8.307 2.589 3.733 1.00 0.19 H new ATOM 0 HA ARG A 8 -6.950 5.023 2.783 1.00 0.23 H new ATOM 0 HB2 ARG A 8 -8.764 4.248 5.084 1.00 0.38 H new ATOM 0 HB3 ARG A 8 -7.828 5.727 5.154 1.00 0.38 H new ATOM 0 HG2 ARG A 8 -8.974 6.659 3.232 1.00 0.94 H new ATOM 0 HG3 ARG A 8 -9.699 5.116 2.824 1.00 0.94 H new ATOM 0 HD2 ARG A 8 -11.117 5.132 4.771 1.00 1.72 H new ATOM 0 HD3 ARG A 8 -10.175 6.388 5.550 1.00 1.72 H new ATOM 0 HE ARG A 8 -11.158 7.610 3.236 1.00 2.24 H new ATOM 0 HH11 ARG A 8 -12.647 5.813 5.904 1.00 4.10 H new ATOM 0 HH12 ARG A 8 -14.116 6.794 5.909 1.00 4.10 H new ATOM 0 HH21 ARG A 8 -13.040 8.947 3.325 1.00 4.09 H new ATOM 0 HH22 ARG A 8 -14.338 8.557 4.459 1.00 4.09 H new ATOM 142 N VAL A 9 -4.784 4.577 4.027 1.00 0.35 N ATOM 143 CA VAL A 9 -3.527 4.511 4.771 1.00 0.36 C ATOM 144 C VAL A 9 -3.306 5.835 5.493 1.00 0.42 C ATOM 145 O VAL A 9 -3.655 6.885 4.949 1.00 0.51 O ATOM 146 CB VAL A 9 -2.357 4.153 3.833 1.00 0.34 C ATOM 147 CG1 VAL A 9 -2.373 4.942 2.517 1.00 0.33 C ATOM 148 CG2 VAL A 9 -0.995 4.377 4.502 1.00 0.44 C ATOM 0 H VAL A 9 -4.684 5.019 3.113 1.00 0.35 H new ATOM 0 HA VAL A 9 -3.578 3.719 5.518 1.00 0.36 H new ATOM 0 HB VAL A 9 -2.498 3.095 3.611 1.00 0.34 H new ATOM 0 HG11 VAL A 9 -1.524 4.643 1.903 1.00 0.33 H new ATOM 0 HG12 VAL A 9 -3.299 4.736 1.980 1.00 0.33 H new ATOM 0 HG13 VAL A 9 -2.308 6.009 2.731 1.00 0.33 H new ATOM 0 HG21 VAL A 9 -0.200 4.112 3.805 1.00 0.44 H new ATOM 0 HG22 VAL A 9 -0.896 5.425 4.784 1.00 0.44 H new ATOM 0 HG23 VAL A 9 -0.920 3.753 5.393 1.00 0.44 H new ATOM 158 N ASP A 10 -2.732 5.788 6.702 1.00 0.47 N ATOM 159 CA ASP A 10 -2.444 6.983 7.482 1.00 0.54 C ATOM 160 C ASP A 10 -1.104 6.812 8.206 1.00 0.49 C ATOM 161 O ASP A 10 -0.592 5.696 8.312 1.00 0.50 O ATOM 162 CB ASP A 10 -3.624 7.235 8.430 1.00 0.70 C ATOM 163 CG ASP A 10 -3.408 8.434 9.338 1.00 1.68 C ATOM 164 OD1 ASP A 10 -2.735 9.385 8.895 1.00 2.25 O ATOM 165 OD2 ASP A 10 -3.892 8.340 10.489 1.00 2.96 O ATOM 0 H ASP A 10 -2.457 4.919 7.160 1.00 0.47 H new ATOM 0 HA ASP A 10 -2.338 7.863 6.847 1.00 0.54 H new ATOM 0 HB2 ASP A 10 -4.529 7.389 7.842 1.00 0.70 H new ATOM 0 HB3 ASP A 10 -3.788 6.348 9.041 1.00 0.70 H new ATOM 170 N GLY A 11 -0.540 7.924 8.676 1.00 0.60 N ATOM 171 CA GLY A 11 0.728 8.007 9.378 1.00 0.55 C ATOM 172 C GLY A 11 1.757 8.788 8.561 1.00 0.73 C ATOM 173 O GLY A 11 2.146 9.890 8.942 1.00 1.55 O ATOM 0 H GLY A 11 -0.984 8.836 8.569 1.00 0.60 H new ATOM 0 HA2 GLY A 11 0.582 8.491 10.344 1.00 0.55 H new ATOM 0 HA3 GLY A 11 1.103 7.003 9.578 1.00 0.55 H new ATOM 177 N LEU A 12 2.226 8.200 7.456 1.00 0.60 N ATOM 178 CA LEU A 12 3.356 8.726 6.692 1.00 0.71 C ATOM 179 C LEU A 12 2.946 9.748 5.624 1.00 1.03 C ATOM 180 O LEU A 12 1.763 9.949 5.344 1.00 1.38 O ATOM 181 CB LEU A 12 4.185 7.577 6.106 1.00 0.90 C ATOM 182 CG LEU A 12 3.407 6.514 5.317 1.00 1.47 C ATOM 183 CD1 LEU A 12 2.507 7.064 4.208 1.00 1.80 C ATOM 184 CD2 LEU A 12 4.447 5.563 4.719 1.00 2.54 C ATOM 0 H LEU A 12 1.830 7.344 7.067 1.00 0.60 H new ATOM 0 HA LEU A 12 3.983 9.282 7.389 1.00 0.71 H new ATOM 0 HB2 LEU A 12 4.945 8.002 5.450 1.00 0.90 H new ATOM 0 HB3 LEU A 12 4.710 7.082 6.923 1.00 0.90 H new ATOM 0 HG LEU A 12 2.722 6.021 6.006 1.00 1.47 H new ATOM 0 HD11 LEU A 12 2.000 6.239 3.708 1.00 1.80 H new ATOM 0 HD12 LEU A 12 1.766 7.737 4.641 1.00 1.80 H new ATOM 0 HD13 LEU A 12 3.113 7.609 3.484 1.00 1.80 H new ATOM 0 HD21 LEU A 12 3.942 4.785 4.146 1.00 2.54 H new ATOM 0 HD22 LEU A 12 5.116 6.121 4.063 1.00 2.54 H new ATOM 0 HD23 LEU A 12 5.025 5.105 5.522 1.00 2.54 H new ATOM 196 N SER A 13 3.944 10.369 4.986 1.00 1.27 N ATOM 197 CA SER A 13 3.745 11.339 3.921 1.00 1.76 C ATOM 198 C SER A 13 5.075 11.603 3.207 1.00 1.33 C ATOM 199 O SER A 13 5.753 12.582 3.525 1.00 1.47 O ATOM 200 CB SER A 13 3.165 12.635 4.513 1.00 2.57 C ATOM 201 OG SER A 13 4.011 13.125 5.535 1.00 2.73 O ATOM 0 H SER A 13 4.927 10.204 5.204 1.00 1.27 H new ATOM 0 HA SER A 13 3.039 10.948 3.188 1.00 1.76 H new ATOM 0 HB2 SER A 13 3.057 13.385 3.729 1.00 2.57 H new ATOM 0 HB3 SER A 13 2.169 12.447 4.914 1.00 2.57 H new ATOM 0 HG SER A 13 4.930 13.180 5.200 1.00 2.73 H new ATOM 207 N CYS A 14 5.475 10.751 2.253 1.00 1.14 N ATOM 208 CA CYS A 14 6.694 11.006 1.487 1.00 0.97 C ATOM 209 C CYS A 14 6.760 10.179 0.205 1.00 0.86 C ATOM 210 O CYS A 14 6.543 8.969 0.230 1.00 0.81 O ATOM 211 CB CYS A 14 7.941 10.754 2.350 1.00 1.03 C ATOM 212 SG CYS A 14 8.873 12.295 2.476 1.00 2.03 S ATOM 0 H CYS A 14 4.980 9.896 1.999 1.00 1.14 H new ATOM 0 HA CYS A 14 6.669 12.056 1.194 1.00 0.97 H new ATOM 0 HB2 CYS A 14 7.651 10.405 3.341 1.00 1.03 H new ATOM 0 HB3 CYS A 14 8.558 9.974 1.905 1.00 1.03 H new ATOM 0 HG CYS A 14 9.932 12.103 3.205 1.00 2.03 H new ATOM 218 N THR A 15 7.099 10.821 -0.915 1.00 0.90 N ATOM 219 CA THR A 15 7.198 10.198 -2.226 1.00 0.88 C ATOM 220 C THR A 15 8.137 8.989 -2.209 1.00 0.75 C ATOM 221 O THR A 15 7.791 7.931 -2.720 1.00 0.71 O ATOM 222 CB THR A 15 7.657 11.266 -3.226 1.00 0.98 C ATOM 223 OG1 THR A 15 6.983 12.475 -2.935 1.00 1.26 O ATOM 224 CG2 THR A 15 7.382 10.850 -4.674 1.00 1.50 C ATOM 0 H THR A 15 7.317 11.817 -0.930 1.00 0.90 H new ATOM 0 HA THR A 15 6.224 9.812 -2.526 1.00 0.88 H new ATOM 0 HB THR A 15 8.735 11.394 -3.127 1.00 0.98 H new ATOM 0 HG1 THR A 15 7.268 13.169 -3.566 1.00 1.26 H new ATOM 0 HG21 THR A 15 7.723 11.635 -5.349 1.00 1.50 H new ATOM 0 HG22 THR A 15 7.915 9.925 -4.894 1.00 1.50 H new ATOM 0 HG23 THR A 15 6.312 10.693 -4.811 1.00 1.50 H new ATOM 232 N ASN A 16 9.323 9.120 -1.608 1.00 0.71 N ATOM 233 CA ASN A 16 10.280 8.023 -1.528 1.00 0.66 C ATOM 234 C ASN A 16 9.679 6.816 -0.792 1.00 0.50 C ATOM 235 O ASN A 16 9.912 5.657 -1.140 1.00 0.48 O ATOM 236 CB ASN A 16 11.565 8.514 -0.847 1.00 0.75 C ATOM 237 CG ASN A 16 12.704 7.496 -0.918 1.00 2.06 C ATOM 238 OD1 ASN A 16 12.670 6.542 -1.686 1.00 3.21 O ATOM 239 ND2 ASN A 16 13.747 7.700 -0.119 1.00 2.77 N ATOM 0 H ASN A 16 9.641 9.983 -1.168 1.00 0.71 H new ATOM 0 HA ASN A 16 10.525 7.690 -2.537 1.00 0.66 H new ATOM 0 HB2 ASN A 16 11.886 9.444 -1.316 1.00 0.75 H new ATOM 0 HB3 ASN A 16 11.352 8.741 0.198 1.00 0.75 H new ATOM 0 HD21 ASN A 16 14.538 7.056 -0.138 1.00 2.77 H new ATOM 0 HD22 ASN A 16 13.756 8.500 0.513 1.00 2.77 H new ATOM 246 N CYS A 17 8.869 7.090 0.232 1.00 0.52 N ATOM 247 CA CYS A 17 8.198 6.036 0.982 1.00 0.42 C ATOM 248 C CYS A 17 7.133 5.402 0.094 1.00 0.40 C ATOM 249 O CYS A 17 7.036 4.179 0.012 1.00 0.36 O ATOM 250 CB CYS A 17 7.588 6.575 2.275 1.00 0.53 C ATOM 251 SG CYS A 17 8.883 7.204 3.372 1.00 1.17 S ATOM 0 H CYS A 17 8.664 8.034 0.558 1.00 0.52 H new ATOM 0 HA CYS A 17 8.928 5.280 1.269 1.00 0.42 H new ATOM 0 HB2 CYS A 17 6.879 7.371 2.046 1.00 0.53 H new ATOM 0 HB3 CYS A 17 7.029 5.785 2.777 1.00 0.53 H new ATOM 0 HG CYS A 17 8.843 6.563 4.503 1.00 1.17 H new ATOM 257 N ALA A 18 6.349 6.237 -0.599 1.00 0.49 N ATOM 258 CA ALA A 18 5.372 5.773 -1.577 1.00 0.54 C ATOM 259 C ALA A 18 6.038 4.863 -2.604 1.00 0.50 C ATOM 260 O ALA A 18 5.503 3.802 -2.910 1.00 0.51 O ATOM 261 CB ALA A 18 4.671 6.955 -2.255 1.00 0.66 C ATOM 0 H ALA A 18 6.378 7.251 -0.494 1.00 0.49 H new ATOM 0 HA ALA A 18 4.610 5.194 -1.055 1.00 0.54 H new ATOM 0 HB1 ALA A 18 3.947 6.582 -2.980 1.00 0.66 H new ATOM 0 HB2 ALA A 18 4.156 7.553 -1.503 1.00 0.66 H new ATOM 0 HB3 ALA A 18 5.410 7.572 -2.765 1.00 0.66 H new ATOM 267 N ALA A 19 7.219 5.255 -3.088 1.00 0.50 N ATOM 268 CA ALA A 19 7.985 4.485 -4.057 1.00 0.53 C ATOM 269 C ALA A 19 8.270 3.094 -3.493 1.00 0.46 C ATOM 270 O ALA A 19 7.924 2.082 -4.102 1.00 0.44 O ATOM 271 CB ALA A 19 9.276 5.218 -4.435 1.00 0.64 C ATOM 0 H ALA A 19 7.671 6.127 -2.812 1.00 0.50 H new ATOM 0 HA ALA A 19 7.402 4.372 -4.971 1.00 0.53 H new ATOM 0 HB1 ALA A 19 9.833 4.624 -5.160 1.00 0.64 H new ATOM 0 HB2 ALA A 19 9.030 6.186 -4.871 1.00 0.64 H new ATOM 0 HB3 ALA A 19 9.885 5.366 -3.543 1.00 0.64 H new ATOM 277 N LYS A 20 8.881 3.045 -2.304 1.00 0.46 N ATOM 278 CA LYS A 20 9.154 1.783 -1.630 1.00 0.45 C ATOM 279 C LYS A 20 7.873 0.960 -1.464 1.00 0.39 C ATOM 280 O LYS A 20 7.892 -0.258 -1.644 1.00 0.47 O ATOM 281 CB LYS A 20 9.864 2.046 -0.295 1.00 0.52 C ATOM 282 CG LYS A 20 10.198 0.731 0.425 1.00 0.73 C ATOM 283 CD LYS A 20 11.299 0.863 1.488 1.00 1.43 C ATOM 284 CE LYS A 20 12.687 1.129 0.875 1.00 1.64 C ATOM 285 NZ LYS A 20 13.054 2.561 0.870 1.00 2.88 N ATOM 0 H LYS A 20 9.194 3.870 -1.792 1.00 0.46 H new ATOM 0 HA LYS A 20 9.825 1.185 -2.246 1.00 0.45 H new ATOM 0 HB2 LYS A 20 10.780 2.609 -0.472 1.00 0.52 H new ATOM 0 HB3 LYS A 20 9.229 2.662 0.342 1.00 0.52 H new ATOM 0 HG2 LYS A 20 9.294 0.348 0.899 1.00 0.73 H new ATOM 0 HG3 LYS A 20 10.508 -0.008 -0.314 1.00 0.73 H new ATOM 0 HD2 LYS A 20 11.045 1.675 2.169 1.00 1.43 H new ATOM 0 HD3 LYS A 20 11.337 -0.051 2.081 1.00 1.43 H new ATOM 0 HE2 LYS A 20 13.438 0.570 1.434 1.00 1.64 H new ATOM 0 HE3 LYS A 20 12.704 0.752 -0.148 1.00 1.64 H new ATOM 0 HZ1 LYS A 20 13.440 2.817 -0.061 1.00 2.88 H new ATOM 0 HZ2 LYS A 20 12.210 3.136 1.065 1.00 2.88 H new ATOM 0 HZ3 LYS A 20 13.771 2.738 1.603 1.00 2.88 H new ATOM 299 N PHE A 21 6.765 1.611 -1.115 1.00 0.33 N ATOM 300 CA PHE A 21 5.502 0.922 -0.932 1.00 0.34 C ATOM 301 C PHE A 21 5.010 0.316 -2.247 1.00 0.36 C ATOM 302 O PHE A 21 4.855 -0.899 -2.330 1.00 0.37 O ATOM 303 CB PHE A 21 4.461 1.847 -0.290 1.00 0.35 C ATOM 304 CG PHE A 21 3.477 1.132 0.615 1.00 0.83 C ATOM 305 CD1 PHE A 21 3.972 0.390 1.701 1.00 1.85 C ATOM 306 CD2 PHE A 21 2.093 1.376 0.522 1.00 2.18 C ATOM 307 CE1 PHE A 21 3.112 -0.032 2.716 1.00 2.03 C ATOM 308 CE2 PHE A 21 1.248 1.031 1.595 1.00 2.44 C ATOM 309 CZ PHE A 21 1.771 0.352 2.705 1.00 1.61 C ATOM 0 H PHE A 21 6.723 2.617 -0.954 1.00 0.33 H new ATOM 0 HA PHE A 21 5.660 0.093 -0.242 1.00 0.34 H new ATOM 0 HB2 PHE A 21 4.978 2.614 0.286 1.00 0.35 H new ATOM 0 HB3 PHE A 21 3.909 2.358 -1.078 1.00 0.35 H new ATOM 0 HD1 PHE A 21 5.023 0.145 1.750 1.00 1.85 H new ATOM 0 HD2 PHE A 21 1.681 1.826 -0.369 1.00 2.18 H new ATOM 0 HE1 PHE A 21 3.486 -0.658 3.513 1.00 2.03 H new ATOM 0 HE2 PHE A 21 0.200 1.289 1.563 1.00 2.44 H new ATOM 0 HZ PHE A 21 1.137 0.127 3.550 1.00 1.61 H new ATOM 319 N GLU A 22 4.777 1.137 -3.280 1.00 0.37 N ATOM 320 CA GLU A 22 4.233 0.654 -4.542 1.00 0.38 C ATOM 321 C GLU A 22 5.124 -0.449 -5.099 1.00 0.34 C ATOM 322 O GLU A 22 4.628 -1.449 -5.606 1.00 0.35 O ATOM 323 CB GLU A 22 4.023 1.785 -5.565 1.00 0.43 C ATOM 324 CG GLU A 22 5.296 2.365 -6.189 1.00 0.52 C ATOM 325 CD GLU A 22 4.977 3.268 -7.368 1.00 1.05 C ATOM 326 OE1 GLU A 22 4.814 2.691 -8.469 1.00 2.03 O ATOM 327 OE2 GLU A 22 4.905 4.493 -7.161 1.00 2.52 O ATOM 0 H GLU A 22 4.960 2.140 -3.259 1.00 0.37 H new ATOM 0 HA GLU A 22 3.243 0.242 -4.345 1.00 0.38 H new ATOM 0 HB2 GLU A 22 3.386 1.411 -6.367 1.00 0.43 H new ATOM 0 HB3 GLU A 22 3.479 2.594 -5.077 1.00 0.43 H new ATOM 0 HG2 GLU A 22 5.847 2.929 -5.436 1.00 0.52 H new ATOM 0 HG3 GLU A 22 5.945 1.553 -6.517 1.00 0.52 H new ATOM 334 N ARG A 23 6.441 -0.263 -4.991 1.00 0.33 N ATOM 335 CA ARG A 23 7.435 -1.243 -5.386 1.00 0.34 C ATOM 336 C ARG A 23 7.201 -2.539 -4.616 1.00 0.32 C ATOM 337 O ARG A 23 7.055 -3.586 -5.235 1.00 0.33 O ATOM 338 CB ARG A 23 8.825 -0.666 -5.083 1.00 0.46 C ATOM 339 CG ARG A 23 9.974 -1.607 -5.450 1.00 0.99 C ATOM 340 CD ARG A 23 10.411 -1.405 -6.898 1.00 1.28 C ATOM 341 NE ARG A 23 11.547 -2.286 -7.197 1.00 1.63 N ATOM 342 CZ ARG A 23 12.548 -1.967 -8.031 1.00 2.07 C ATOM 343 NH1 ARG A 23 12.451 -0.873 -8.802 1.00 2.58 N ATOM 344 NH2 ARG A 23 13.648 -2.721 -8.093 1.00 2.76 N ATOM 0 H ARG A 23 6.847 0.595 -4.617 1.00 0.33 H new ATOM 0 HA ARG A 23 7.362 -1.464 -6.451 1.00 0.34 H new ATOM 0 HB2 ARG A 23 8.946 0.271 -5.627 1.00 0.46 H new ATOM 0 HB3 ARG A 23 8.887 -0.428 -4.021 1.00 0.46 H new ATOM 0 HG2 ARG A 23 10.819 -1.431 -4.784 1.00 0.99 H new ATOM 0 HG3 ARG A 23 9.662 -2.641 -5.302 1.00 0.99 H new ATOM 0 HD2 ARG A 23 9.582 -1.622 -7.572 1.00 1.28 H new ATOM 0 HD3 ARG A 23 10.692 -0.365 -7.062 1.00 1.28 H new ATOM 0 HE ARG A 23 11.577 -3.198 -6.742 1.00 1.63 H new ATOM 0 HH11 ARG A 23 11.618 -0.287 -8.753 1.00 2.58 H new ATOM 0 HH12 ARG A 23 13.210 -0.628 -9.437 1.00 2.58 H new ATOM 0 HH21 ARG A 23 13.733 -3.549 -7.503 1.00 2.76 H new ATOM 0 HH22 ARG A 23 14.403 -2.470 -8.731 1.00 2.76 H new ATOM 358 N ASN A 24 7.152 -2.486 -3.280 1.00 0.35 N ATOM 359 CA ASN A 24 6.850 -3.671 -2.486 1.00 0.41 C ATOM 360 C ASN A 24 5.600 -4.354 -3.030 1.00 0.40 C ATOM 361 O ASN A 24 5.634 -5.548 -3.302 1.00 0.49 O ATOM 362 CB ASN A 24 6.637 -3.333 -1.005 1.00 0.53 C ATOM 363 CG ASN A 24 7.863 -3.587 -0.137 1.00 0.73 C ATOM 364 OD1 ASN A 24 8.471 -4.649 -0.182 1.00 1.95 O ATOM 365 ND2 ASN A 24 8.190 -2.638 0.732 1.00 0.97 N ATOM 0 H ASN A 24 7.317 -1.640 -2.734 1.00 0.35 H new ATOM 0 HA ASN A 24 7.708 -4.339 -2.559 1.00 0.41 H new ATOM 0 HB2 ASN A 24 6.352 -2.285 -0.918 1.00 0.53 H new ATOM 0 HB3 ASN A 24 5.804 -3.923 -0.623 1.00 0.53 H new ATOM 0 HD21 ASN A 24 8.963 -2.785 1.381 1.00 0.97 H new ATOM 0 HD22 ASN A 24 7.669 -1.762 0.750 1.00 0.97 H new ATOM 372 N VAL A 25 4.509 -3.599 -3.203 1.00 0.37 N ATOM 373 CA VAL A 25 3.260 -4.157 -3.707 1.00 0.37 C ATOM 374 C VAL A 25 3.495 -4.856 -5.051 1.00 0.37 C ATOM 375 O VAL A 25 3.169 -6.027 -5.206 1.00 0.38 O ATOM 376 CB VAL A 25 2.146 -3.091 -3.759 1.00 0.39 C ATOM 377 CG1 VAL A 25 0.816 -3.739 -4.149 1.00 0.39 C ATOM 378 CG2 VAL A 25 1.967 -2.410 -2.397 1.00 0.40 C ATOM 0 H VAL A 25 4.471 -2.600 -3.000 1.00 0.37 H new ATOM 0 HA VAL A 25 2.905 -4.918 -3.012 1.00 0.37 H new ATOM 0 HB VAL A 25 2.439 -2.347 -4.500 1.00 0.39 H new ATOM 0 HG11 VAL A 25 0.036 -2.978 -4.183 1.00 0.39 H new ATOM 0 HG12 VAL A 25 0.912 -4.204 -5.130 1.00 0.39 H new ATOM 0 HG13 VAL A 25 0.551 -4.497 -3.412 1.00 0.39 H new ATOM 0 HG21 VAL A 25 1.175 -1.664 -2.465 1.00 0.40 H new ATOM 0 HG22 VAL A 25 1.699 -3.157 -1.649 1.00 0.40 H new ATOM 0 HG23 VAL A 25 2.899 -1.925 -2.107 1.00 0.40 H new ATOM 388 N LYS A 26 4.107 -4.153 -6.003 1.00 0.36 N ATOM 389 CA LYS A 26 4.515 -4.673 -7.296 1.00 0.35 C ATOM 390 C LYS A 26 5.336 -5.967 -7.174 1.00 0.34 C ATOM 391 O LYS A 26 5.165 -6.873 -7.985 1.00 0.38 O ATOM 392 CB LYS A 26 5.270 -3.546 -8.017 1.00 0.34 C ATOM 393 CG LYS A 26 4.278 -2.551 -8.625 1.00 0.44 C ATOM 394 CD LYS A 26 4.969 -1.231 -8.983 1.00 0.59 C ATOM 395 CE LYS A 26 4.150 -0.485 -10.046 1.00 0.64 C ATOM 396 NZ LYS A 26 4.683 0.863 -10.325 1.00 1.63 N ATOM 0 H LYS A 26 4.339 -3.167 -5.884 1.00 0.36 H new ATOM 0 HA LYS A 26 3.644 -4.966 -7.882 1.00 0.35 H new ATOM 0 HB2 LYS A 26 5.928 -3.033 -7.316 1.00 0.34 H new ATOM 0 HB3 LYS A 26 5.903 -3.965 -8.800 1.00 0.34 H new ATOM 0 HG2 LYS A 26 3.827 -2.983 -9.518 1.00 0.44 H new ATOM 0 HG3 LYS A 26 3.469 -2.362 -7.919 1.00 0.44 H new ATOM 0 HD2 LYS A 26 5.074 -0.612 -8.092 1.00 0.59 H new ATOM 0 HD3 LYS A 26 5.974 -1.426 -9.356 1.00 0.59 H new ATOM 0 HE2 LYS A 26 4.141 -1.067 -10.968 1.00 0.64 H new ATOM 0 HE3 LYS A 26 3.116 -0.402 -9.711 1.00 0.64 H new ATOM 0 HZ1 LYS A 26 4.231 1.245 -11.180 1.00 1.63 H new ATOM 0 HZ2 LYS A 26 4.483 1.489 -9.519 1.00 1.63 H new ATOM 0 HZ3 LYS A 26 5.711 0.806 -10.473 1.00 1.63 H new ATOM 410 N GLU A 27 6.224 -6.064 -6.181 1.00 0.32 N ATOM 411 CA GLU A 27 7.017 -7.261 -5.928 1.00 0.34 C ATOM 412 C GLU A 27 6.184 -8.428 -5.346 1.00 0.34 C ATOM 413 O GLU A 27 6.658 -9.563 -5.367 1.00 0.44 O ATOM 414 CB GLU A 27 8.290 -6.898 -5.125 1.00 0.49 C ATOM 415 CG GLU A 27 9.230 -6.013 -5.985 1.00 0.72 C ATOM 416 CD GLU A 27 10.524 -5.544 -5.320 1.00 1.20 C ATOM 417 OE1 GLU A 27 10.898 -6.132 -4.287 1.00 1.77 O ATOM 418 OE2 GLU A 27 11.145 -4.604 -5.880 1.00 2.07 O ATOM 0 H GLU A 27 6.411 -5.305 -5.526 1.00 0.32 H new ATOM 0 HA GLU A 27 7.361 -7.660 -6.882 1.00 0.34 H new ATOM 0 HB2 GLU A 27 8.015 -6.369 -4.212 1.00 0.49 H new ATOM 0 HB3 GLU A 27 8.810 -7.807 -4.823 1.00 0.49 H new ATOM 0 HG2 GLU A 27 9.491 -6.568 -6.886 1.00 0.72 H new ATOM 0 HG3 GLU A 27 8.672 -5.133 -6.304 1.00 0.72 H new ATOM 425 N ILE A 28 4.951 -8.210 -4.859 1.00 0.32 N ATOM 426 CA ILE A 28 4.067 -9.310 -4.461 1.00 0.34 C ATOM 427 C ILE A 28 3.461 -9.939 -5.725 1.00 0.32 C ATOM 428 O ILE A 28 2.883 -9.243 -6.554 1.00 0.49 O ATOM 429 CB ILE A 28 2.911 -8.841 -3.551 1.00 0.38 C ATOM 430 CG1 ILE A 28 3.293 -7.904 -2.399 1.00 0.35 C ATOM 431 CG2 ILE A 28 2.126 -10.032 -2.966 1.00 0.53 C ATOM 432 CD1 ILE A 28 2.035 -7.246 -1.820 1.00 1.33 C ATOM 0 H ILE A 28 4.547 -7.282 -4.733 1.00 0.32 H new ATOM 0 HA ILE A 28 4.667 -10.026 -3.900 1.00 0.34 H new ATOM 0 HB ILE A 28 2.295 -8.255 -4.233 1.00 0.38 H new ATOM 0 HG12 ILE A 28 3.812 -8.464 -1.621 1.00 0.35 H new ATOM 0 HG13 ILE A 28 3.983 -7.139 -2.755 1.00 0.35 H new ATOM 0 HG21 ILE A 28 1.321 -9.661 -2.331 1.00 0.53 H new ATOM 0 HG22 ILE A 28 1.704 -10.624 -3.778 1.00 0.53 H new ATOM 0 HG23 ILE A 28 2.797 -10.655 -2.374 1.00 0.53 H new ATOM 0 HD11 ILE A 28 2.315 -6.582 -1.002 1.00 1.33 H new ATOM 0 HD12 ILE A 28 1.534 -6.671 -2.599 1.00 1.33 H new ATOM 0 HD13 ILE A 28 1.360 -8.016 -1.447 1.00 1.33 H new ATOM 444 N GLU A 29 3.503 -11.266 -5.840 1.00 0.38 N ATOM 445 CA GLU A 29 2.948 -12.011 -6.954 1.00 0.48 C ATOM 446 C GLU A 29 1.418 -12.158 -6.900 1.00 0.67 C ATOM 447 O GLU A 29 0.805 -12.630 -7.853 1.00 1.82 O ATOM 448 CB GLU A 29 3.642 -13.374 -6.954 1.00 0.66 C ATOM 449 CG GLU A 29 5.127 -13.261 -7.322 1.00 0.73 C ATOM 450 CD GLU A 29 5.787 -14.633 -7.354 1.00 1.39 C ATOM 451 OE1 GLU A 29 5.942 -15.205 -6.255 1.00 2.44 O ATOM 452 OE2 GLU A 29 6.105 -15.089 -8.474 1.00 2.10 O ATOM 0 H GLU A 29 3.938 -11.863 -5.137 1.00 0.38 H new ATOM 0 HA GLU A 29 3.131 -11.466 -7.880 1.00 0.48 H new ATOM 0 HB2 GLU A 29 3.546 -13.830 -5.969 1.00 0.66 H new ATOM 0 HB3 GLU A 29 3.142 -14.036 -7.661 1.00 0.66 H new ATOM 0 HG2 GLU A 29 5.229 -12.782 -8.296 1.00 0.73 H new ATOM 0 HG3 GLU A 29 5.637 -12.625 -6.599 1.00 0.73 H new ATOM 459 N GLY A 30 0.797 -11.778 -5.781 1.00 0.70 N ATOM 460 CA GLY A 30 -0.643 -11.896 -5.572 1.00 0.76 C ATOM 461 C GLY A 30 -1.419 -10.779 -6.271 1.00 0.64 C ATOM 462 O GLY A 30 -2.571 -10.949 -6.669 1.00 0.81 O ATOM 0 H GLY A 30 1.290 -11.374 -4.985 1.00 0.70 H new ATOM 0 HA2 GLY A 30 -0.985 -12.862 -5.944 1.00 0.76 H new ATOM 0 HA3 GLY A 30 -0.857 -11.872 -4.503 1.00 0.76 H new ATOM 466 N VAL A 31 -0.809 -9.600 -6.394 1.00 0.46 N ATOM 467 CA VAL A 31 -1.419 -8.441 -7.005 1.00 0.39 C ATOM 468 C VAL A 31 -0.963 -8.335 -8.465 1.00 0.38 C ATOM 469 O VAL A 31 0.059 -8.907 -8.835 1.00 0.58 O ATOM 470 CB VAL A 31 -1.081 -7.220 -6.145 1.00 0.46 C ATOM 471 CG1 VAL A 31 0.407 -6.886 -6.148 1.00 0.55 C ATOM 472 CG2 VAL A 31 -1.863 -5.998 -6.598 1.00 0.61 C ATOM 0 H VAL A 31 0.141 -9.431 -6.062 1.00 0.46 H new ATOM 0 HA VAL A 31 -2.506 -8.516 -7.042 1.00 0.39 H new ATOM 0 HB VAL A 31 -1.365 -7.487 -5.127 1.00 0.46 H new ATOM 0 HG11 VAL A 31 0.585 -6.012 -5.521 1.00 0.55 H new ATOM 0 HG12 VAL A 31 0.971 -7.733 -5.758 1.00 0.55 H new ATOM 0 HG13 VAL A 31 0.730 -6.674 -7.167 1.00 0.55 H new ATOM 0 HG21 VAL A 31 -1.603 -5.146 -5.970 1.00 0.61 H new ATOM 0 HG22 VAL A 31 -1.616 -5.772 -7.635 1.00 0.61 H new ATOM 0 HG23 VAL A 31 -2.931 -6.198 -6.514 1.00 0.61 H new ATOM 482 N THR A 32 -1.727 -7.621 -9.297 1.00 0.41 N ATOM 483 CA THR A 32 -1.359 -7.312 -10.670 1.00 0.45 C ATOM 484 C THR A 32 -0.962 -5.841 -10.723 1.00 0.46 C ATOM 485 O THR A 32 0.148 -5.528 -11.145 1.00 0.51 O ATOM 486 CB THR A 32 -2.510 -7.662 -11.625 1.00 0.51 C ATOM 487 OG1 THR A 32 -2.831 -9.032 -11.484 1.00 0.57 O ATOM 488 CG2 THR A 32 -2.142 -7.402 -13.088 1.00 0.60 C ATOM 0 H THR A 32 -2.632 -7.238 -9.025 1.00 0.41 H new ATOM 0 HA THR A 32 -0.510 -7.912 -10.999 1.00 0.45 H new ATOM 0 HB THR A 32 -3.357 -7.028 -11.365 1.00 0.51 H new ATOM 0 HG1 THR A 32 -3.566 -9.260 -12.090 1.00 0.57 H new ATOM 0 HG21 THR A 32 -2.985 -7.663 -13.727 1.00 0.60 H new ATOM 0 HG22 THR A 32 -1.900 -6.348 -13.220 1.00 0.60 H new ATOM 0 HG23 THR A 32 -1.279 -8.010 -13.360 1.00 0.60 H new ATOM 496 N GLU A 33 -1.851 -4.951 -10.269 1.00 0.43 N ATOM 497 CA GLU A 33 -1.593 -3.514 -10.277 1.00 0.46 C ATOM 498 C GLU A 33 -1.875 -2.933 -8.899 1.00 0.42 C ATOM 499 O GLU A 33 -2.676 -3.486 -8.148 1.00 0.60 O ATOM 500 CB GLU A 33 -2.483 -2.857 -11.337 1.00 0.53 C ATOM 501 CG GLU A 33 -1.904 -3.052 -12.742 1.00 0.65 C ATOM 502 CD GLU A 33 -1.174 -1.800 -13.215 1.00 1.44 C ATOM 503 OE1 GLU A 33 -0.297 -1.335 -12.454 1.00 2.92 O ATOM 504 OE2 GLU A 33 -1.530 -1.316 -14.311 1.00 1.76 O ATOM 0 H GLU A 33 -2.762 -5.208 -9.889 1.00 0.43 H new ATOM 0 HA GLU A 33 -0.548 -3.322 -10.520 1.00 0.46 H new ATOM 0 HB2 GLU A 33 -3.485 -3.284 -11.291 1.00 0.53 H new ATOM 0 HB3 GLU A 33 -2.581 -1.792 -11.125 1.00 0.53 H new ATOM 0 HG2 GLU A 33 -1.217 -3.898 -12.741 1.00 0.65 H new ATOM 0 HG3 GLU A 33 -2.707 -3.294 -13.439 1.00 0.65 H new ATOM 511 N ALA A 34 -1.235 -1.812 -8.562 1.00 0.36 N ATOM 512 CA ALA A 34 -1.520 -1.078 -7.341 1.00 0.37 C ATOM 513 C ALA A 34 -1.178 0.390 -7.557 1.00 0.37 C ATOM 514 O ALA A 34 -0.219 0.684 -8.267 1.00 0.42 O ATOM 515 CB ALA A 34 -0.706 -1.667 -6.192 1.00 0.44 C ATOM 0 H ALA A 34 -0.503 -1.391 -9.134 1.00 0.36 H new ATOM 0 HA ALA A 34 -2.577 -1.159 -7.087 1.00 0.37 H new ATOM 0 HB1 ALA A 34 -0.919 -1.117 -5.276 1.00 0.44 H new ATOM 0 HB2 ALA A 34 -0.973 -2.715 -6.057 1.00 0.44 H new ATOM 0 HB3 ALA A 34 0.357 -1.590 -6.422 1.00 0.44 H new ATOM 521 N ILE A 35 -1.965 1.300 -6.969 1.00 0.38 N ATOM 522 CA ILE A 35 -1.741 2.738 -7.098 1.00 0.44 C ATOM 523 C ILE A 35 -1.702 3.321 -5.685 1.00 0.43 C ATOM 524 O ILE A 35 -2.736 3.414 -5.025 1.00 0.48 O ATOM 525 CB ILE A 35 -2.812 3.396 -7.996 1.00 0.50 C ATOM 526 CG1 ILE A 35 -2.884 2.709 -9.376 1.00 0.58 C ATOM 527 CG2 ILE A 35 -2.502 4.893 -8.162 1.00 0.58 C ATOM 528 CD1 ILE A 35 -4.065 3.187 -10.226 1.00 1.48 C ATOM 0 H ILE A 35 -2.771 1.057 -6.393 1.00 0.38 H new ATOM 0 HA ILE A 35 -0.793 2.942 -7.596 1.00 0.44 H new ATOM 0 HB ILE A 35 -3.783 3.279 -7.514 1.00 0.50 H new ATOM 0 HG12 ILE A 35 -1.956 2.896 -9.917 1.00 0.58 H new ATOM 0 HG13 ILE A 35 -2.959 1.631 -9.235 1.00 0.58 H new ATOM 0 HG21 ILE A 35 -3.260 5.353 -8.796 1.00 0.58 H new ATOM 0 HG22 ILE A 35 -2.505 5.376 -7.185 1.00 0.58 H new ATOM 0 HG23 ILE A 35 -1.522 5.013 -8.623 1.00 0.58 H new ATOM 0 HD11 ILE A 35 -4.059 2.666 -11.183 1.00 1.48 H new ATOM 0 HD12 ILE A 35 -4.998 2.976 -9.704 1.00 1.48 H new ATOM 0 HD13 ILE A 35 -3.980 4.260 -10.397 1.00 1.48 H new ATOM 540 N VAL A 36 -0.510 3.676 -5.203 1.00 0.46 N ATOM 541 CA VAL A 36 -0.317 4.245 -3.879 1.00 0.50 C ATOM 542 C VAL A 36 -0.339 5.771 -3.998 1.00 0.50 C ATOM 543 O VAL A 36 0.442 6.314 -4.776 1.00 0.65 O ATOM 544 CB VAL A 36 1.031 3.770 -3.307 1.00 0.68 C ATOM 545 CG1 VAL A 36 1.151 4.191 -1.841 1.00 2.56 C ATOM 546 CG2 VAL A 36 1.265 2.260 -3.457 1.00 2.25 C ATOM 0 H VAL A 36 0.356 3.573 -5.732 1.00 0.46 H new ATOM 0 HA VAL A 36 -1.111 3.921 -3.206 1.00 0.50 H new ATOM 0 HB VAL A 36 1.810 4.253 -3.897 1.00 0.68 H new ATOM 0 HG11 VAL A 36 2.107 3.852 -1.442 1.00 2.56 H new ATOM 0 HG12 VAL A 36 1.092 5.277 -1.768 1.00 2.56 H new ATOM 0 HG13 VAL A 36 0.339 3.744 -1.267 1.00 2.56 H new ATOM 0 HG21 VAL A 36 2.234 1.998 -3.032 1.00 2.25 H new ATOM 0 HG22 VAL A 36 0.480 1.716 -2.932 1.00 2.25 H new ATOM 0 HG23 VAL A 36 1.248 1.992 -4.513 1.00 2.25 H new ATOM 556 N ASN A 37 -1.185 6.479 -3.235 1.00 0.49 N ATOM 557 CA ASN A 37 -1.066 7.937 -3.157 1.00 0.58 C ATOM 558 C ASN A 37 -0.065 8.319 -2.076 1.00 1.15 C ATOM 559 O ASN A 37 0.890 9.044 -2.343 1.00 2.79 O ATOM 560 CB ASN A 37 -2.409 8.616 -2.861 1.00 0.77 C ATOM 561 CG ASN A 37 -3.361 8.577 -4.053 1.00 1.08 C ATOM 562 OD1 ASN A 37 -4.422 7.968 -3.985 1.00 2.46 O ATOM 563 ND2 ASN A 37 -3.008 9.238 -5.152 1.00 2.13 N ATOM 0 H ASN A 37 -1.939 6.077 -2.678 1.00 0.49 H new ATOM 0 HA ASN A 37 -0.723 8.283 -4.132 1.00 0.58 H new ATOM 0 HB2 ASN A 37 -2.880 8.126 -2.009 1.00 0.77 H new ATOM 0 HB3 ASN A 37 -2.233 9.653 -2.575 1.00 0.77 H new ATOM 0 HD21 ASN A 37 -3.626 9.246 -5.963 1.00 2.13 H new ATOM 0 HD22 ASN A 37 -2.119 9.737 -5.183 1.00 2.13 H new ATOM 607 N SER A 41 -4.049 10.093 2.062 1.00 0.55 N ATOM 608 CA SER A 41 -4.964 9.735 0.997 1.00 1.07 C ATOM 609 C SER A 41 -5.340 8.259 1.109 1.00 0.64 C ATOM 610 O SER A 41 -6.116 7.886 1.987 1.00 0.61 O ATOM 611 CB SER A 41 -4.370 10.144 -0.360 1.00 2.10 C ATOM 612 OG SER A 41 -4.542 11.531 -0.572 1.00 2.55 O ATOM 0 HA SER A 41 -5.901 10.285 1.088 1.00 1.07 H new ATOM 0 HB2 SER A 41 -3.310 9.893 -0.391 1.00 2.10 H new ATOM 0 HB3 SER A 41 -4.854 9.584 -1.160 1.00 2.10 H new ATOM 0 HG SER A 41 -4.158 11.780 -1.439 1.00 2.55 H new ATOM 618 N LYS A 42 -4.858 7.422 0.189 1.00 0.50 N ATOM 619 CA LYS A 42 -5.305 6.048 0.061 1.00 0.29 C ATOM 620 C LYS A 42 -4.261 5.208 -0.676 1.00 0.32 C ATOM 621 O LYS A 42 -3.317 5.750 -1.262 1.00 0.52 O ATOM 622 CB LYS A 42 -6.695 6.035 -0.600 1.00 0.62 C ATOM 623 CG LYS A 42 -6.676 6.568 -2.041 1.00 1.06 C ATOM 624 CD LYS A 42 -7.838 7.506 -2.409 1.00 1.60 C ATOM 625 CE LYS A 42 -9.235 6.864 -2.413 1.00 2.50 C ATOM 626 NZ LYS A 42 -9.756 6.608 -1.056 1.00 3.56 N ATOM 0 H LYS A 42 -4.143 7.687 -0.488 1.00 0.50 H new ATOM 0 HA LYS A 42 -5.410 5.584 1.042 1.00 0.29 H new ATOM 0 HB2 LYS A 42 -7.083 5.016 -0.600 1.00 0.62 H new ATOM 0 HB3 LYS A 42 -7.381 6.637 -0.004 1.00 0.62 H new ATOM 0 HG2 LYS A 42 -5.737 7.098 -2.203 1.00 1.06 H new ATOM 0 HG3 LYS A 42 -6.685 5.719 -2.725 1.00 1.06 H new ATOM 0 HD2 LYS A 42 -7.843 8.341 -1.708 1.00 1.60 H new ATOM 0 HD3 LYS A 42 -7.646 7.922 -3.398 1.00 1.60 H new ATOM 0 HE2 LYS A 42 -9.927 7.517 -2.945 1.00 2.50 H new ATOM 0 HE3 LYS A 42 -9.195 5.925 -2.964 1.00 2.50 H new ATOM 0 HZ1 LYS A 42 -10.794 6.553 -1.087 1.00 3.56 H new ATOM 0 HZ2 LYS A 42 -9.372 5.709 -0.701 1.00 3.56 H new ATOM 0 HZ3 LYS A 42 -9.469 7.381 -0.422 1.00 3.56 H new ATOM 640 N ILE A 43 -4.449 3.888 -0.629 1.00 0.25 N ATOM 641 CA ILE A 43 -3.643 2.909 -1.352 1.00 0.26 C ATOM 642 C ILE A 43 -4.577 1.948 -2.093 1.00 0.26 C ATOM 643 O ILE A 43 -5.406 1.293 -1.461 1.00 0.27 O ATOM 644 CB ILE A 43 -2.660 2.218 -0.381 1.00 0.25 C ATOM 645 CG1 ILE A 43 -1.690 1.221 -1.048 1.00 0.34 C ATOM 646 CG2 ILE A 43 -3.343 1.580 0.830 1.00 0.23 C ATOM 647 CD1 ILE A 43 -2.246 -0.155 -1.418 1.00 0.72 C ATOM 0 H ILE A 43 -5.188 3.461 -0.070 1.00 0.25 H new ATOM 0 HA ILE A 43 -3.021 3.387 -2.109 1.00 0.26 H new ATOM 0 HB ILE A 43 -2.050 3.046 -0.019 1.00 0.25 H new ATOM 0 HG12 ILE A 43 -1.302 1.683 -1.955 1.00 0.34 H new ATOM 0 HG13 ILE A 43 -0.843 1.074 -0.378 1.00 0.34 H new ATOM 0 HG21 ILE A 43 -2.592 1.114 1.468 1.00 0.23 H new ATOM 0 HG22 ILE A 43 -3.873 2.347 1.395 1.00 0.23 H new ATOM 0 HG23 ILE A 43 -4.052 0.824 0.492 1.00 0.23 H new ATOM 0 HD11 ILE A 43 -1.460 -0.754 -1.878 1.00 0.72 H new ATOM 0 HD12 ILE A 43 -2.605 -0.656 -0.519 1.00 0.72 H new ATOM 0 HD13 ILE A 43 -3.070 -0.037 -2.121 1.00 0.72 H new ATOM 659 N THR A 44 -4.465 1.878 -3.424 1.00 0.32 N ATOM 660 CA THR A 44 -5.233 0.971 -4.269 1.00 0.35 C ATOM 661 C THR A 44 -4.429 -0.272 -4.613 1.00 0.31 C ATOM 662 O THR A 44 -3.224 -0.190 -4.847 1.00 0.34 O ATOM 663 CB THR A 44 -5.652 1.665 -5.562 1.00 0.44 C ATOM 664 OG1 THR A 44 -6.456 2.766 -5.255 1.00 0.45 O ATOM 665 CG2 THR A 44 -6.427 0.761 -6.533 1.00 0.54 C ATOM 0 H THR A 44 -3.821 2.467 -3.952 1.00 0.32 H new ATOM 0 HA THR A 44 -6.120 0.677 -3.708 1.00 0.35 H new ATOM 0 HB THR A 44 -4.728 1.958 -6.061 1.00 0.44 H new ATOM 0 HG1 THR A 44 -6.726 3.215 -6.083 1.00 0.45 H new ATOM 0 HG21 THR A 44 -6.689 1.327 -7.427 1.00 0.54 H new ATOM 0 HG22 THR A 44 -5.806 -0.090 -6.812 1.00 0.54 H new ATOM 0 HG23 THR A 44 -7.337 0.404 -6.050 1.00 0.54 H new ATOM 673 N VAL A 45 -5.144 -1.391 -4.709 1.00 0.35 N ATOM 674 CA VAL A 45 -4.672 -2.716 -5.081 1.00 0.35 C ATOM 675 C VAL A 45 -5.643 -3.276 -6.125 1.00 0.38 C ATOM 676 O VAL A 45 -6.852 -3.049 -6.043 1.00 0.44 O ATOM 677 CB VAL A 45 -4.622 -3.591 -3.813 1.00 0.37 C ATOM 678 CG1 VAL A 45 -4.679 -5.100 -4.082 1.00 0.50 C ATOM 679 CG2 VAL A 45 -3.353 -3.283 -3.015 1.00 0.61 C ATOM 0 H VAL A 45 -6.145 -1.391 -4.513 1.00 0.35 H new ATOM 0 HA VAL A 45 -3.670 -2.692 -5.510 1.00 0.35 H new ATOM 0 HB VAL A 45 -5.520 -3.337 -3.250 1.00 0.37 H new ATOM 0 HG11 VAL A 45 -4.639 -5.640 -3.136 1.00 0.50 H new ATOM 0 HG12 VAL A 45 -5.607 -5.343 -4.599 1.00 0.50 H new ATOM 0 HG13 VAL A 45 -3.831 -5.391 -4.702 1.00 0.50 H new ATOM 0 HG21 VAL A 45 -3.326 -3.906 -2.121 1.00 0.61 H new ATOM 0 HG22 VAL A 45 -2.477 -3.492 -3.629 1.00 0.61 H new ATOM 0 HG23 VAL A 45 -3.351 -2.232 -2.726 1.00 0.61 H new ATOM 689 N THR A 46 -5.133 -3.968 -7.146 1.00 0.39 N ATOM 690 CA THR A 46 -5.907 -4.517 -8.253 1.00 0.50 C ATOM 691 C THR A 46 -5.238 -5.778 -8.723 1.00 0.52 C ATOM 692 O THR A 46 -4.382 -5.765 -9.593 1.00 1.08 O ATOM 693 CB THR A 46 -6.027 -3.489 -9.383 1.00 0.58 C ATOM 694 OG1 THR A 46 -6.747 -2.451 -8.795 1.00 0.62 O ATOM 695 CG2 THR A 46 -6.807 -4.003 -10.595 1.00 0.72 C ATOM 0 H THR A 46 -4.136 -4.166 -7.224 1.00 0.39 H new ATOM 0 HA THR A 46 -6.920 -4.752 -7.925 1.00 0.50 H new ATOM 0 HB THR A 46 -5.043 -3.217 -9.764 1.00 0.58 H new ATOM 0 HG1 THR A 46 -6.877 -1.732 -9.448 1.00 0.62 H new ATOM 0 HG21 THR A 46 -6.853 -3.224 -11.356 1.00 0.72 H new ATOM 0 HG22 THR A 46 -6.307 -4.881 -11.004 1.00 0.72 H new ATOM 0 HG23 THR A 46 -7.818 -4.271 -10.290 1.00 0.72 H new ATOM 703 N GLY A 47 -5.626 -6.889 -8.132 1.00 0.48 N ATOM 704 CA GLY A 47 -5.111 -8.158 -8.583 1.00 0.45 C ATOM 705 C GLY A 47 -5.889 -9.271 -7.888 1.00 0.49 C ATOM 706 O GLY A 47 -7.070 -9.462 -8.166 1.00 0.72 O ATOM 0 H GLY A 47 -6.283 -6.937 -7.354 1.00 0.48 H new ATOM 0 HA2 GLY A 47 -5.211 -8.244 -9.665 1.00 0.45 H new ATOM 0 HA3 GLY A 47 -4.048 -8.239 -8.354 1.00 0.45 H new ATOM 710 N GLU A 48 -5.245 -9.941 -6.930 1.00 0.37 N ATOM 711 CA GLU A 48 -5.869 -10.894 -6.021 1.00 0.42 C ATOM 712 C GLU A 48 -5.067 -10.901 -4.713 1.00 0.46 C ATOM 713 O GLU A 48 -4.451 -11.893 -4.334 1.00 0.61 O ATOM 714 CB GLU A 48 -5.985 -12.270 -6.706 1.00 0.48 C ATOM 715 CG GLU A 48 -7.107 -13.151 -6.124 1.00 0.67 C ATOM 716 CD GLU A 48 -6.596 -14.301 -5.265 1.00 2.11 C ATOM 717 OE1 GLU A 48 -5.830 -15.120 -5.815 1.00 2.40 O ATOM 718 OE2 GLU A 48 -7.031 -14.368 -4.095 1.00 3.61 O ATOM 0 H GLU A 48 -4.245 -9.829 -6.764 1.00 0.37 H new ATOM 0 HA GLU A 48 -6.891 -10.610 -5.769 1.00 0.42 H new ATOM 0 HB2 GLU A 48 -6.164 -12.123 -7.771 1.00 0.48 H new ATOM 0 HB3 GLU A 48 -5.035 -12.796 -6.612 1.00 0.48 H new ATOM 0 HG2 GLU A 48 -7.772 -12.529 -5.525 1.00 0.67 H new ATOM 0 HG3 GLU A 48 -7.701 -13.556 -6.943 1.00 0.67 H new ATOM 725 N ALA A 49 -5.042 -9.748 -4.033 1.00 0.42 N ATOM 726 CA ALA A 49 -4.362 -9.566 -2.761 1.00 0.48 C ATOM 727 C ALA A 49 -5.147 -8.594 -1.881 1.00 0.37 C ATOM 728 O ALA A 49 -5.979 -7.836 -2.381 1.00 0.37 O ATOM 729 CB ALA A 49 -2.950 -9.034 -3.015 1.00 0.67 C ATOM 0 H ALA A 49 -5.506 -8.903 -4.365 1.00 0.42 H new ATOM 0 HA ALA A 49 -4.297 -10.523 -2.243 1.00 0.48 H new ATOM 0 HB1 ALA A 49 -2.437 -8.896 -2.063 1.00 0.67 H new ATOM 0 HB2 ALA A 49 -2.397 -9.747 -3.626 1.00 0.67 H new ATOM 0 HB3 ALA A 49 -3.009 -8.079 -3.537 1.00 0.67 H new ATOM 735 N SER A 50 -4.847 -8.610 -0.579 1.00 0.39 N ATOM 736 CA SER A 50 -5.432 -7.753 0.442 1.00 0.40 C ATOM 737 C SER A 50 -4.328 -6.923 1.087 1.00 0.32 C ATOM 738 O SER A 50 -3.155 -7.297 0.996 1.00 0.32 O ATOM 739 CB SER A 50 -6.106 -8.628 1.503 1.00 0.46 C ATOM 740 OG SER A 50 -7.239 -9.259 0.944 1.00 0.62 O ATOM 0 H SER A 50 -4.155 -9.254 -0.196 1.00 0.39 H new ATOM 0 HA SER A 50 -6.172 -7.089 -0.005 1.00 0.40 H new ATOM 0 HB2 SER A 50 -5.405 -9.377 1.871 1.00 0.46 H new ATOM 0 HB3 SER A 50 -6.400 -8.019 2.358 1.00 0.46 H new ATOM 0 HG SER A 50 -7.669 -9.820 1.623 1.00 0.62 H new ATOM 746 N ILE A 51 -4.687 -5.828 1.778 1.00 0.30 N ATOM 747 CA ILE A 51 -3.700 -4.945 2.366 1.00 0.27 C ATOM 748 C ILE A 51 -2.710 -5.698 3.238 1.00 0.26 C ATOM 749 O ILE A 51 -1.562 -5.307 3.239 1.00 0.29 O ATOM 750 CB ILE A 51 -4.329 -3.764 3.125 1.00 0.33 C ATOM 751 CG1 ILE A 51 -3.329 -2.618 3.237 1.00 0.43 C ATOM 752 CG2 ILE A 51 -4.829 -4.150 4.524 1.00 0.39 C ATOM 753 CD1 ILE A 51 -3.177 -1.836 1.928 1.00 1.64 C ATOM 0 H ILE A 51 -5.654 -5.545 1.936 1.00 0.30 H new ATOM 0 HA ILE A 51 -3.146 -4.519 1.530 1.00 0.27 H new ATOM 0 HB ILE A 51 -5.198 -3.449 2.547 1.00 0.33 H new ATOM 0 HG12 ILE A 51 -3.649 -1.938 4.027 1.00 0.43 H new ATOM 0 HG13 ILE A 51 -2.358 -3.016 3.533 1.00 0.43 H new ATOM 0 HG21 ILE A 51 -5.262 -3.276 5.010 1.00 0.39 H new ATOM 0 HG22 ILE A 51 -5.586 -4.929 4.438 1.00 0.39 H new ATOM 0 HG23 ILE A 51 -3.994 -4.520 5.120 1.00 0.39 H new ATOM 0 HD11 ILE A 51 -2.453 -1.033 2.066 1.00 1.64 H new ATOM 0 HD12 ILE A 51 -2.830 -2.506 1.142 1.00 1.64 H new ATOM 0 HD13 ILE A 51 -4.140 -1.412 1.644 1.00 1.64 H new ATOM 765 N GLN A 52 -3.119 -6.769 3.926 1.00 0.27 N ATOM 766 CA GLN A 52 -2.269 -7.629 4.752 1.00 0.28 C ATOM 767 C GLN A 52 -0.812 -7.672 4.264 1.00 0.29 C ATOM 768 O GLN A 52 0.124 -7.400 5.013 1.00 0.33 O ATOM 769 CB GLN A 52 -2.859 -9.050 4.721 1.00 0.32 C ATOM 770 CG GLN A 52 -4.165 -9.189 5.521 1.00 0.44 C ATOM 771 CD GLN A 52 -3.941 -9.197 7.032 1.00 1.54 C ATOM 772 OE1 GLN A 52 -2.813 -9.266 7.507 1.00 2.53 O ATOM 773 NE2 GLN A 52 -5.020 -9.148 7.807 1.00 2.31 N ATOM 0 H GLN A 52 -4.093 -7.072 3.921 1.00 0.27 H new ATOM 0 HA GLN A 52 -2.251 -7.221 5.763 1.00 0.28 H new ATOM 0 HB2 GLN A 52 -3.044 -9.335 3.686 1.00 0.32 H new ATOM 0 HB3 GLN A 52 -2.123 -9.749 5.118 1.00 0.32 H new ATOM 0 HG2 GLN A 52 -4.832 -8.367 5.262 1.00 0.44 H new ATOM 0 HG3 GLN A 52 -4.667 -10.111 5.229 1.00 0.44 H new ATOM 0 HE21 GLN A 52 -5.948 -9.091 7.387 1.00 2.31 H new ATOM 0 HE22 GLN A 52 -4.920 -9.168 8.822 1.00 2.31 H new ATOM 782 N GLN A 53 -0.622 -7.991 2.983 1.00 0.28 N ATOM 783 CA GLN A 53 0.713 -8.107 2.404 1.00 0.34 C ATOM 784 C GLN A 53 1.411 -6.738 2.303 1.00 0.28 C ATOM 785 O GLN A 53 2.600 -6.597 2.594 1.00 0.31 O ATOM 786 CB GLN A 53 0.599 -8.792 1.041 1.00 0.43 C ATOM 787 CG GLN A 53 -0.001 -10.200 1.165 1.00 0.59 C ATOM 788 CD GLN A 53 -0.112 -10.887 -0.191 1.00 0.81 C ATOM 789 OE1 GLN A 53 -0.622 -10.310 -1.143 1.00 2.39 O ATOM 790 NE2 GLN A 53 0.353 -12.128 -0.298 1.00 1.12 N ATOM 0 H GLN A 53 -1.381 -8.174 2.326 1.00 0.28 H new ATOM 0 HA GLN A 53 1.339 -8.715 3.058 1.00 0.34 H new ATOM 0 HB2 GLN A 53 -0.023 -8.188 0.380 1.00 0.43 H new ATOM 0 HB3 GLN A 53 1.585 -8.855 0.581 1.00 0.43 H new ATOM 0 HG2 GLN A 53 0.619 -10.803 1.829 1.00 0.59 H new ATOM 0 HG3 GLN A 53 -0.988 -10.136 1.622 1.00 0.59 H new ATOM 0 HE21 GLN A 53 0.773 -12.587 0.510 1.00 1.12 H new ATOM 0 HE22 GLN A 53 0.289 -12.621 -1.188 1.00 1.12 H new ATOM 799 N VAL A 54 0.664 -5.714 1.893 1.00 0.25 N ATOM 800 CA VAL A 54 1.144 -4.346 1.773 1.00 0.23 C ATOM 801 C VAL A 54 1.467 -3.769 3.166 1.00 0.27 C ATOM 802 O VAL A 54 2.450 -3.057 3.345 1.00 0.29 O ATOM 803 CB VAL A 54 0.111 -3.503 0.990 1.00 0.25 C ATOM 804 CG1 VAL A 54 0.658 -2.104 0.727 1.00 0.31 C ATOM 805 CG2 VAL A 54 -0.296 -4.183 -0.325 1.00 0.31 C ATOM 0 H VAL A 54 -0.316 -5.820 1.629 1.00 0.25 H new ATOM 0 HA VAL A 54 2.075 -4.321 1.207 1.00 0.23 H new ATOM 0 HB VAL A 54 -0.785 -3.420 1.605 1.00 0.25 H new ATOM 0 HG11 VAL A 54 -0.080 -1.522 0.175 1.00 0.31 H new ATOM 0 HG12 VAL A 54 0.871 -1.612 1.676 1.00 0.31 H new ATOM 0 HG13 VAL A 54 1.575 -2.176 0.142 1.00 0.31 H new ATOM 0 HG21 VAL A 54 -1.023 -3.560 -0.847 1.00 0.31 H new ATOM 0 HG22 VAL A 54 0.585 -4.317 -0.953 1.00 0.31 H new ATOM 0 HG23 VAL A 54 -0.739 -5.155 -0.110 1.00 0.31 H new ATOM 815 N GLU A 55 0.657 -4.098 4.173 1.00 0.33 N ATOM 816 CA GLU A 55 0.849 -3.767 5.567 1.00 0.38 C ATOM 817 C GLU A 55 2.155 -4.400 6.040 1.00 0.27 C ATOM 818 O GLU A 55 3.008 -3.719 6.605 1.00 0.24 O ATOM 819 CB GLU A 55 -0.361 -4.285 6.355 1.00 0.51 C ATOM 820 CG GLU A 55 -0.387 -3.715 7.770 1.00 0.62 C ATOM 821 CD GLU A 55 -1.550 -4.300 8.557 1.00 1.58 C ATOM 822 OE1 GLU A 55 -2.696 -3.937 8.217 1.00 2.85 O ATOM 823 OE2 GLU A 55 -1.272 -5.122 9.456 1.00 2.34 O ATOM 0 H GLU A 55 -0.197 -4.634 4.018 1.00 0.33 H new ATOM 0 HA GLU A 55 0.921 -2.690 5.721 1.00 0.38 H new ATOM 0 HB2 GLU A 55 -1.280 -4.014 5.835 1.00 0.51 H new ATOM 0 HB3 GLU A 55 -0.329 -5.374 6.400 1.00 0.51 H new ATOM 0 HG2 GLU A 55 0.552 -3.939 8.276 1.00 0.62 H new ATOM 0 HG3 GLU A 55 -0.476 -2.629 7.730 1.00 0.62 H new ATOM 830 N GLN A 56 2.329 -5.699 5.762 1.00 0.29 N ATOM 831 CA GLN A 56 3.561 -6.411 6.061 1.00 0.29 C ATOM 832 C GLN A 56 4.760 -5.661 5.472 1.00 0.26 C ATOM 833 O GLN A 56 5.694 -5.345 6.203 1.00 0.30 O ATOM 834 CB GLN A 56 3.457 -7.867 5.587 1.00 0.36 C ATOM 835 CG GLN A 56 4.608 -8.720 6.131 1.00 0.44 C ATOM 836 CD GLN A 56 4.416 -10.196 5.794 1.00 1.92 C ATOM 837 OE1 GLN A 56 5.175 -10.773 5.024 1.00 2.93 O ATOM 838 NE2 GLN A 56 3.395 -10.825 6.371 1.00 3.31 N ATOM 0 H GLN A 56 1.614 -6.279 5.323 1.00 0.29 H new ATOM 0 HA GLN A 56 3.720 -6.448 7.139 1.00 0.29 H new ATOM 0 HB2 GLN A 56 2.506 -8.289 5.911 1.00 0.36 H new ATOM 0 HB3 GLN A 56 3.464 -7.897 4.497 1.00 0.36 H new ATOM 0 HG2 GLN A 56 5.552 -8.370 5.713 1.00 0.44 H new ATOM 0 HG3 GLN A 56 4.674 -8.598 7.212 1.00 0.44 H new ATOM 0 HE21 GLN A 56 2.779 -10.320 7.008 1.00 3.31 H new ATOM 0 HE22 GLN A 56 3.228 -11.812 6.176 1.00 3.31 H new ATOM 847 N ALA A 57 4.727 -5.313 4.180 1.00 0.26 N ATOM 848 CA ALA A 57 5.732 -4.436 3.598 1.00 0.30 C ATOM 849 C ALA A 57 5.892 -3.153 4.422 1.00 0.28 C ATOM 850 O ALA A 57 7.010 -2.786 4.777 1.00 0.33 O ATOM 851 CB ALA A 57 5.366 -4.131 2.147 1.00 0.37 C ATOM 0 H ALA A 57 4.013 -5.629 3.524 1.00 0.26 H new ATOM 0 HA ALA A 57 6.697 -4.943 3.613 1.00 0.30 H new ATOM 0 HB1 ALA A 57 6.119 -3.474 1.712 1.00 0.37 H new ATOM 0 HB2 ALA A 57 5.324 -5.061 1.579 1.00 0.37 H new ATOM 0 HB3 ALA A 57 4.393 -3.640 2.113 1.00 0.37 H new ATOM 857 N GLY A 58 4.784 -2.489 4.766 1.00 0.25 N ATOM 858 CA GLY A 58 4.777 -1.263 5.546 1.00 0.31 C ATOM 859 C GLY A 58 5.434 -1.395 6.918 1.00 0.33 C ATOM 860 O GLY A 58 5.675 -0.375 7.563 1.00 0.35 O ATOM 0 H GLY A 58 3.850 -2.802 4.500 1.00 0.25 H new ATOM 0 HA2 GLY A 58 5.290 -0.483 4.983 1.00 0.31 H new ATOM 0 HA3 GLY A 58 3.746 -0.935 5.678 1.00 0.31 H new ATOM 864 N ALA A 59 5.770 -2.612 7.367 1.00 0.39 N ATOM 865 CA ALA A 59 6.578 -2.825 8.557 1.00 0.42 C ATOM 866 C ALA A 59 7.822 -1.934 8.593 1.00 0.40 C ATOM 867 O ALA A 59 8.288 -1.628 9.686 1.00 0.46 O ATOM 868 CB ALA A 59 6.970 -4.298 8.683 1.00 0.53 C ATOM 0 H ALA A 59 5.483 -3.476 6.906 1.00 0.39 H new ATOM 0 HA ALA A 59 5.962 -2.544 9.411 1.00 0.42 H new ATOM 0 HB1 ALA A 59 7.574 -4.438 9.579 1.00 0.53 H new ATOM 0 HB2 ALA A 59 6.070 -4.909 8.753 1.00 0.53 H new ATOM 0 HB3 ALA A 59 7.545 -4.598 7.807 1.00 0.53 H new ATOM 874 N PHE A 60 8.351 -1.480 7.446 1.00 0.40 N ATOM 875 CA PHE A 60 9.451 -0.516 7.450 1.00 0.47 C ATOM 876 C PHE A 60 9.151 0.744 8.281 1.00 0.48 C ATOM 877 O PHE A 60 10.064 1.264 8.918 1.00 0.58 O ATOM 878 CB PHE A 60 9.938 -0.185 6.031 1.00 0.58 C ATOM 879 CG PHE A 60 8.914 0.371 5.055 1.00 0.43 C ATOM 880 CD1 PHE A 60 8.501 1.714 5.135 1.00 1.99 C ATOM 881 CD2 PHE A 60 8.478 -0.415 3.973 1.00 1.80 C ATOM 882 CE1 PHE A 60 7.597 2.237 4.195 1.00 1.89 C ATOM 883 CE2 PHE A 60 7.541 0.095 3.058 1.00 2.00 C ATOM 884 CZ PHE A 60 7.118 1.431 3.154 1.00 0.73 C ATOM 0 H PHE A 60 8.037 -1.763 6.518 1.00 0.40 H new ATOM 0 HA PHE A 60 10.280 -1.009 7.958 1.00 0.47 H new ATOM 0 HB2 PHE A 60 10.752 0.536 6.113 1.00 0.58 H new ATOM 0 HB3 PHE A 60 10.358 -1.093 5.598 1.00 0.58 H new ATOM 0 HD1 PHE A 60 8.881 2.346 5.924 1.00 1.99 H new ATOM 0 HD2 PHE A 60 8.865 -1.415 3.845 1.00 1.80 H new ATOM 0 HE1 PHE A 60 7.270 3.263 4.275 1.00 1.89 H new ATOM 0 HE2 PHE A 60 7.146 -0.541 2.280 1.00 2.00 H new ATOM 0 HZ PHE A 60 6.427 1.835 2.429 1.00 0.73 H new ATOM 894 N GLU A 61 7.902 1.231 8.279 1.00 0.43 N ATOM 895 CA GLU A 61 7.470 2.398 9.057 1.00 0.54 C ATOM 896 C GLU A 61 6.334 2.074 10.040 1.00 0.56 C ATOM 897 O GLU A 61 5.958 2.933 10.833 1.00 0.75 O ATOM 898 CB GLU A 61 7.075 3.542 8.111 1.00 0.69 C ATOM 899 CG GLU A 61 8.243 4.488 7.813 1.00 0.92 C ATOM 900 CD GLU A 61 7.836 5.505 6.757 1.00 1.30 C ATOM 901 OE1 GLU A 61 7.942 5.144 5.566 1.00 2.61 O ATOM 902 OE2 GLU A 61 7.392 6.603 7.154 1.00 2.05 O ATOM 0 H GLU A 61 7.151 0.817 7.726 1.00 0.43 H new ATOM 0 HA GLU A 61 8.316 2.713 9.667 1.00 0.54 H new ATOM 0 HB2 GLU A 61 6.703 3.124 7.176 1.00 0.69 H new ATOM 0 HB3 GLU A 61 6.256 4.109 8.554 1.00 0.69 H new ATOM 0 HG2 GLU A 61 8.547 5.001 8.725 1.00 0.92 H new ATOM 0 HG3 GLU A 61 9.104 3.917 7.466 1.00 0.92 H new ATOM 909 N HIS A 62 5.788 0.854 10.007 1.00 0.46 N ATOM 910 CA HIS A 62 4.733 0.390 10.903 1.00 0.53 C ATOM 911 C HIS A 62 3.423 1.146 10.626 1.00 0.56 C ATOM 912 O HIS A 62 2.808 1.685 11.545 1.00 0.75 O ATOM 913 CB HIS A 62 5.145 0.512 12.389 1.00 0.64 C ATOM 914 CG HIS A 62 6.567 0.150 12.753 1.00 0.54 C ATOM 915 ND1 HIS A 62 7.440 -0.650 12.053 1.00 0.51 N ATOM 916 CD2 HIS A 62 7.242 0.614 13.852 1.00 0.70 C ATOM 917 CE1 HIS A 62 8.607 -0.667 12.716 1.00 0.69 C ATOM 918 NE2 HIS A 62 8.535 0.085 13.826 1.00 0.79 N ATOM 0 H HIS A 62 6.079 0.144 9.335 1.00 0.46 H new ATOM 0 HA HIS A 62 4.570 -0.669 10.704 1.00 0.53 H new ATOM 0 HB2 HIS A 62 4.969 1.541 12.703 1.00 0.64 H new ATOM 0 HB3 HIS A 62 4.477 -0.119 12.976 1.00 0.64 H new ATOM 0 HD1 HIS A 62 7.236 -1.143 11.184 1.00 0.51 H new ATOM 0 HD2 HIS A 62 6.843 1.275 14.608 1.00 0.70 H new ATOM 0 HE1 HIS A 62 9.484 -1.211 12.400 1.00 0.69 H new ATOM 926 N LEU A 63 2.990 1.211 9.361 1.00 0.41 N ATOM 927 CA LEU A 63 1.815 2.015 9.022 1.00 0.44 C ATOM 928 C LEU A 63 0.520 1.378 9.516 1.00 0.38 C ATOM 929 O LEU A 63 0.496 0.214 9.909 1.00 0.49 O ATOM 930 CB LEU A 63 1.739 2.291 7.515 1.00 0.46 C ATOM 931 CG LEU A 63 2.872 3.160 6.955 1.00 0.56 C ATOM 932 CD1 LEU A 63 3.340 4.245 7.939 1.00 1.36 C ATOM 933 CD2 LEU A 63 4.076 2.338 6.496 1.00 1.01 C ATOM 0 H LEU A 63 3.424 0.729 8.574 1.00 0.41 H new ATOM 0 HA LEU A 63 1.931 2.968 9.539 1.00 0.44 H new ATOM 0 HB2 LEU A 63 1.738 1.338 6.986 1.00 0.46 H new ATOM 0 HB3 LEU A 63 0.788 2.777 7.298 1.00 0.46 H new ATOM 0 HG LEU A 63 2.436 3.652 6.086 1.00 0.56 H new ATOM 0 HD11 LEU A 63 4.143 4.826 7.485 1.00 1.36 H new ATOM 0 HD12 LEU A 63 2.505 4.904 8.178 1.00 1.36 H new ATOM 0 HD13 LEU A 63 3.704 3.775 8.852 1.00 1.36 H new ATOM 0 HD21 LEU A 63 4.846 3.005 6.109 1.00 1.01 H new ATOM 0 HD22 LEU A 63 4.474 1.774 7.339 1.00 1.01 H new ATOM 0 HD23 LEU A 63 3.767 1.647 5.711 1.00 1.01 H new ATOM 945 N LYS A 64 -0.567 2.158 9.471 1.00 0.37 N ATOM 946 CA LYS A 64 -1.899 1.720 9.831 1.00 0.30 C ATOM 947 C LYS A 64 -2.790 2.043 8.637 1.00 0.39 C ATOM 948 O LYS A 64 -2.783 3.176 8.146 1.00 1.09 O ATOM 949 CB LYS A 64 -2.349 2.324 11.179 1.00 0.40 C ATOM 950 CG LYS A 64 -1.904 3.765 11.490 1.00 0.61 C ATOM 951 CD LYS A 64 -2.927 4.812 11.038 1.00 1.61 C ATOM 952 CE LYS A 64 -3.844 5.236 12.197 1.00 2.66 C ATOM 953 NZ LYS A 64 -4.805 6.282 11.793 1.00 4.36 N ATOM 0 H LYS A 64 -0.532 3.133 9.174 1.00 0.37 H new ATOM 0 HA LYS A 64 -1.951 0.648 10.019 1.00 0.30 H new ATOM 0 HB2 LYS A 64 -3.438 2.292 11.217 1.00 0.40 H new ATOM 0 HB3 LYS A 64 -1.983 1.678 11.977 1.00 0.40 H new ATOM 0 HG2 LYS A 64 -1.737 3.866 12.562 1.00 0.61 H new ATOM 0 HG3 LYS A 64 -0.950 3.960 11.000 1.00 0.61 H new ATOM 0 HD2 LYS A 64 -2.407 5.686 10.645 1.00 1.61 H new ATOM 0 HD3 LYS A 64 -3.529 4.407 10.225 1.00 1.61 H new ATOM 0 HE2 LYS A 64 -4.389 4.366 12.564 1.00 2.66 H new ATOM 0 HE3 LYS A 64 -3.236 5.603 13.024 1.00 2.66 H new ATOM 0 HZ1 LYS A 64 -5.069 6.850 12.623 1.00 4.36 H new ATOM 0 HZ2 LYS A 64 -4.368 6.897 11.077 1.00 4.36 H new ATOM 0 HZ3 LYS A 64 -5.656 5.836 11.394 1.00 4.36 H new ATOM 967 N ILE A 65 -3.478 1.020 8.126 1.00 0.45 N ATOM 968 CA ILE A 65 -4.309 1.094 6.938 1.00 0.38 C ATOM 969 C ILE A 65 -5.660 0.470 7.271 1.00 0.40 C ATOM 970 O ILE A 65 -5.715 -0.578 7.910 1.00 0.57 O ATOM 971 CB ILE A 65 -3.638 0.411 5.729 1.00 0.38 C ATOM 972 CG1 ILE A 65 -2.139 0.744 5.655 1.00 0.45 C ATOM 973 CG2 ILE A 65 -4.395 0.809 4.457 1.00 0.39 C ATOM 974 CD1 ILE A 65 -1.431 0.428 4.348 1.00 0.55 C ATOM 0 H ILE A 65 -3.467 0.091 8.546 1.00 0.45 H new ATOM 0 HA ILE A 65 -4.449 2.135 6.647 1.00 0.38 H new ATOM 0 HB ILE A 65 -3.692 -0.672 5.840 1.00 0.38 H new ATOM 0 HG12 ILE A 65 -2.017 1.808 5.859 1.00 0.45 H new ATOM 0 HG13 ILE A 65 -1.631 0.205 6.455 1.00 0.45 H new ATOM 0 HG21 ILE A 65 -3.931 0.333 3.593 1.00 0.39 H new ATOM 0 HG22 ILE A 65 -5.433 0.486 4.535 1.00 0.39 H new ATOM 0 HG23 ILE A 65 -4.360 1.892 4.337 1.00 0.39 H new ATOM 0 HD11 ILE A 65 -0.381 0.710 4.426 1.00 0.55 H new ATOM 0 HD12 ILE A 65 -1.506 -0.640 4.142 1.00 0.55 H new ATOM 0 HD13 ILE A 65 -1.897 0.987 3.537 1.00 0.55 H new ATOM 986 N ILE A 66 -6.744 1.138 6.875 1.00 0.33 N ATOM 987 CA ILE A 66 -8.108 0.785 7.226 1.00 0.39 C ATOM 988 C ILE A 66 -8.840 0.357 5.939 1.00 0.29 C ATOM 989 O ILE A 66 -8.885 1.138 4.978 1.00 0.31 O ATOM 990 CB ILE A 66 -8.743 1.986 7.957 1.00 0.52 C ATOM 991 CG1 ILE A 66 -8.079 2.135 9.343 1.00 0.66 C ATOM 992 CG2 ILE A 66 -10.258 1.807 8.110 1.00 0.85 C ATOM 993 CD1 ILE A 66 -8.346 3.490 10.004 1.00 1.47 C ATOM 0 H ILE A 66 -6.688 1.966 6.282 1.00 0.33 H new ATOM 0 HA ILE A 66 -8.168 -0.061 7.911 1.00 0.39 H new ATOM 0 HB ILE A 66 -8.578 2.887 7.366 1.00 0.52 H new ATOM 0 HG12 ILE A 66 -8.441 1.342 9.998 1.00 0.66 H new ATOM 0 HG13 ILE A 66 -7.003 1.996 9.239 1.00 0.66 H new ATOM 0 HG21 ILE A 66 -10.676 2.670 8.629 1.00 0.85 H new ATOM 0 HG22 ILE A 66 -10.715 1.720 7.124 1.00 0.85 H new ATOM 0 HG23 ILE A 66 -10.461 0.904 8.686 1.00 0.85 H new ATOM 0 HD11 ILE A 66 -7.850 3.526 10.974 1.00 1.47 H new ATOM 0 HD12 ILE A 66 -7.959 4.287 9.369 1.00 1.47 H new ATOM 0 HD13 ILE A 66 -9.419 3.623 10.140 1.00 1.47 H new ATOM 1005 N PRO A 67 -9.379 -0.878 5.886 1.00 0.33 N ATOM 1006 CA PRO A 67 -10.077 -1.419 4.726 1.00 0.58 C ATOM 1007 C PRO A 67 -11.484 -0.831 4.658 1.00 0.84 C ATOM 1008 O PRO A 67 -12.465 -1.525 4.912 1.00 1.41 O ATOM 1009 CB PRO A 67 -10.083 -2.938 4.939 1.00 0.85 C ATOM 1010 CG PRO A 67 -10.173 -3.062 6.458 1.00 0.61 C ATOM 1011 CD PRO A 67 -9.331 -1.882 6.943 1.00 0.44 C ATOM 0 HA PRO A 67 -9.601 -1.170 3.778 1.00 0.58 H new ATOM 0 HB2 PRO A 67 -10.929 -3.413 4.443 1.00 0.85 H new ATOM 0 HB3 PRO A 67 -9.180 -3.406 4.547 1.00 0.85 H new ATOM 0 HG2 PRO A 67 -11.203 -2.996 6.809 1.00 0.61 H new ATOM 0 HG3 PRO A 67 -9.777 -4.014 6.811 1.00 0.61 H new ATOM 0 HD2 PRO A 67 -9.726 -1.482 7.877 1.00 0.44 H new ATOM 0 HD3 PRO A 67 -8.304 -2.192 7.138 1.00 0.44 H new ATOM 1019 N GLU A 68 -11.546 0.461 4.326 1.00 0.67 N ATOM 1020 CA GLU A 68 -12.707 1.308 4.428 1.00 0.80 C ATOM 1021 C GLU A 68 -13.426 1.177 5.779 1.00 2.24 C ATOM 1022 O GLU A 68 -12.871 0.631 6.732 1.00 3.91 O ATOM 1023 CB GLU A 68 -13.569 1.162 3.174 1.00 2.27 C ATOM 1024 CG GLU A 68 -14.469 -0.079 3.126 1.00 4.69 C ATOM 1025 CD GLU A 68 -15.636 0.148 2.181 1.00 6.00 C ATOM 1026 OE1 GLU A 68 -15.458 -0.124 0.975 1.00 6.96 O ATOM 1027 OE2 GLU A 68 -16.670 0.637 2.687 1.00 6.59 O ATOM 0 H GLU A 68 -10.735 0.959 3.960 1.00 0.67 H new ATOM 0 HA GLU A 68 -12.399 2.354 4.444 1.00 0.80 H new ATOM 0 HB2 GLU A 68 -14.198 2.048 3.083 1.00 2.27 H new ATOM 0 HB3 GLU A 68 -12.912 1.146 2.304 1.00 2.27 H new ATOM 0 HG2 GLU A 68 -13.891 -0.943 2.798 1.00 4.69 H new ATOM 0 HG3 GLU A 68 -14.841 -0.305 4.125 1.00 4.69 H new