USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=17 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 Set 1.1: A 37 ASN :FLIP amide:sc= 0.297 F(o=-0.45,f=2.9) USER MOD Set 1.2: A 42 LYS NZ :NH3+ 168:sc= 1.56 (180deg=0) USER MOD Set 1.3: A 44 THR OG1 : rot -140:sc= 1.05 USER MOD Set 2.1: A 14 CYS SG : rot 180:sc= 0.0288 USER MOD Set 2.2: A 16 ASN : amide:sc=-0.00504 X(o=0.024,f=-0.055) USER MOD Single : A 4 LYS NZ :NH3+ 151:sc= -0.106 (180deg=-1.31!) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.215 USER MOD Single : A 7 TYR OH : rot 180:sc= 0.51 USER MOD Single : A 13 SER OG : rot 56:sc= 0.488 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0828 USER MOD Single : A 17 CYS SG : rot -162:sc= 1.28 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN :FLIP amide:sc= -2.25! C(o=-4.3!,f=-2.2!) USER MOD Single : A 26 LYS NZ :NH3+ -128:sc= 1.09 (180deg=-0.816!) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 4:sc= 0.167 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 53 GLN : amide:sc= -0.274 K(o=-0.27,f=-1.7) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 62 HIS : no HE2:sc= 0.812 K(o=0.81,f=-3!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= -0.0158 (180deg=-0.0158) USER MOD ----------------------------------------------------------------- ATOM 45 N LYS A 4 -10.579 -5.830 -7.130 1.00 0.63 N ATOM 46 CA LYS A 4 -10.014 -4.530 -6.815 1.00 0.50 C ATOM 47 C LYS A 4 -10.394 -4.182 -5.381 1.00 0.53 C ATOM 48 O LYS A 4 -11.522 -4.452 -4.969 1.00 0.70 O ATOM 49 CB LYS A 4 -10.525 -3.470 -7.807 1.00 0.79 C ATOM 50 CG LYS A 4 -12.058 -3.292 -7.769 1.00 1.17 C ATOM 51 CD LYS A 4 -12.628 -2.451 -8.922 1.00 1.62 C ATOM 52 CE LYS A 4 -12.512 -0.929 -8.739 1.00 2.20 C ATOM 53 NZ LYS A 4 -11.118 -0.445 -8.769 1.00 3.50 N ATOM 0 HA LYS A 4 -8.928 -4.554 -6.904 1.00 0.50 H new ATOM 0 HB2 LYS A 4 -10.049 -2.515 -7.585 1.00 0.79 H new ATOM 0 HB3 LYS A 4 -10.223 -3.750 -8.816 1.00 0.79 H new ATOM 0 HG2 LYS A 4 -12.526 -4.276 -7.787 1.00 1.17 H new ATOM 0 HG3 LYS A 4 -12.334 -2.825 -6.824 1.00 1.17 H new ATOM 0 HD2 LYS A 4 -12.116 -2.731 -9.843 1.00 1.62 H new ATOM 0 HD3 LYS A 4 -13.680 -2.707 -9.052 1.00 1.62 H new ATOM 0 HE2 LYS A 4 -13.080 -0.431 -9.525 1.00 2.20 H new ATOM 0 HE3 LYS A 4 -12.967 -0.648 -7.789 1.00 2.20 H new ATOM 0 HZ1 LYS A 4 -11.097 0.531 -9.128 1.00 3.50 H new ATOM 0 HZ2 LYS A 4 -10.722 -0.469 -7.808 1.00 3.50 H new ATOM 0 HZ3 LYS A 4 -10.552 -1.056 -9.392 1.00 3.50 H new ATOM 67 N THR A 5 -9.493 -3.568 -4.614 1.00 0.48 N ATOM 68 CA THR A 5 -9.803 -3.118 -3.268 1.00 0.62 C ATOM 69 C THR A 5 -8.941 -1.923 -2.994 1.00 0.56 C ATOM 70 O THR A 5 -7.782 -1.895 -3.405 1.00 0.57 O ATOM 71 CB THR A 5 -9.552 -4.215 -2.225 1.00 0.76 C ATOM 72 OG1 THR A 5 -10.287 -5.308 -2.670 1.00 0.94 O ATOM 73 CG2 THR A 5 -10.109 -3.840 -0.849 1.00 0.89 C ATOM 0 H THR A 5 -8.537 -3.372 -4.910 1.00 0.48 H new ATOM 0 HA THR A 5 -10.861 -2.865 -3.197 1.00 0.62 H new ATOM 0 HB THR A 5 -8.481 -4.391 -2.122 1.00 0.76 H new ATOM 0 HG1 THR A 5 -10.172 -6.055 -2.047 1.00 0.94 H new ATOM 0 HG21 THR A 5 -9.908 -4.646 -0.143 1.00 0.89 H new ATOM 0 HG22 THR A 5 -9.631 -2.925 -0.500 1.00 0.89 H new ATOM 0 HG23 THR A 5 -11.185 -3.682 -0.923 1.00 0.89 H new ATOM 81 N VAL A 6 -9.518 -0.935 -2.322 1.00 0.53 N ATOM 82 CA VAL A 6 -8.783 0.192 -1.838 1.00 0.45 C ATOM 83 C VAL A 6 -9.043 0.394 -0.354 1.00 0.45 C ATOM 84 O VAL A 6 -10.152 0.162 0.122 1.00 0.55 O ATOM 85 CB VAL A 6 -9.056 1.406 -2.737 1.00 0.50 C ATOM 86 CG1 VAL A 6 -10.511 1.566 -3.178 1.00 0.66 C ATOM 87 CG2 VAL A 6 -8.568 2.730 -2.139 1.00 0.55 C ATOM 0 H VAL A 6 -10.514 -0.907 -2.104 1.00 0.53 H new ATOM 0 HA VAL A 6 -7.708 0.023 -1.903 1.00 0.45 H new ATOM 0 HB VAL A 6 -8.467 1.176 -3.625 1.00 0.50 H new ATOM 0 HG11 VAL A 6 -10.605 2.450 -3.809 1.00 0.66 H new ATOM 0 HG12 VAL A 6 -10.820 0.685 -3.740 1.00 0.66 H new ATOM 0 HG13 VAL A 6 -11.147 1.678 -2.300 1.00 0.66 H new ATOM 0 HG21 VAL A 6 -8.793 3.545 -2.827 1.00 0.55 H new ATOM 0 HG22 VAL A 6 -9.072 2.908 -1.189 1.00 0.55 H new ATOM 0 HG23 VAL A 6 -7.491 2.680 -1.975 1.00 0.55 H new ATOM 97 N TYR A 7 -7.977 0.757 0.363 1.00 0.36 N ATOM 98 CA TYR A 7 -7.954 0.896 1.807 1.00 0.34 C ATOM 99 C TYR A 7 -7.367 2.269 2.122 1.00 0.33 C ATOM 100 O TYR A 7 -6.613 2.812 1.310 1.00 0.37 O ATOM 101 CB TYR A 7 -7.073 -0.201 2.417 1.00 0.37 C ATOM 102 CG TYR A 7 -7.385 -1.631 2.011 1.00 0.47 C ATOM 103 CD1 TYR A 7 -6.974 -2.119 0.753 1.00 1.51 C ATOM 104 CD2 TYR A 7 -7.874 -2.534 2.973 1.00 2.24 C ATOM 105 CE1 TYR A 7 -7.066 -3.491 0.465 1.00 1.48 C ATOM 106 CE2 TYR A 7 -8.031 -3.893 2.657 1.00 2.32 C ATOM 107 CZ TYR A 7 -7.632 -4.371 1.400 1.00 0.71 C ATOM 108 OH TYR A 7 -7.497 -5.710 1.212 1.00 0.91 O ATOM 0 H TYR A 7 -7.077 0.968 -0.069 1.00 0.36 H new ATOM 0 HA TYR A 7 -8.957 0.802 2.223 1.00 0.34 H new ATOM 0 HB2 TYR A 7 -6.036 0.009 2.153 1.00 0.37 H new ATOM 0 HB3 TYR A 7 -7.146 -0.132 3.502 1.00 0.37 H new ATOM 0 HD1 TYR A 7 -6.588 -1.437 0.010 1.00 1.51 H new ATOM 0 HD2 TYR A 7 -8.130 -2.180 3.961 1.00 2.24 H new ATOM 0 HE1 TYR A 7 -6.700 -3.869 -0.478 1.00 1.48 H new ATOM 0 HE2 TYR A 7 -8.459 -4.570 3.381 1.00 2.32 H new ATOM 0 HH TYR A 7 -7.941 -6.189 1.943 1.00 0.91 H new ATOM 118 N ARG A 8 -7.682 2.824 3.292 1.00 0.33 N ATOM 119 CA ARG A 8 -7.191 4.136 3.677 1.00 0.32 C ATOM 120 C ARG A 8 -5.856 3.979 4.386 1.00 0.22 C ATOM 121 O ARG A 8 -5.811 3.279 5.394 1.00 0.27 O ATOM 122 CB ARG A 8 -8.193 4.836 4.600 1.00 0.47 C ATOM 123 CG ARG A 8 -8.270 6.294 4.169 1.00 1.08 C ATOM 124 CD ARG A 8 -9.139 7.119 5.114 1.00 1.43 C ATOM 125 NE ARG A 8 -9.370 8.441 4.527 1.00 2.07 N ATOM 126 CZ ARG A 8 -8.436 9.397 4.387 1.00 3.45 C ATOM 127 NH1 ARG A 8 -7.245 9.292 4.990 1.00 4.56 N ATOM 128 NH2 ARG A 8 -8.712 10.466 3.631 1.00 4.46 N ATOM 0 H ARG A 8 -8.278 2.378 3.989 1.00 0.33 H new ATOM 0 HA ARG A 8 -7.065 4.747 2.783 1.00 0.32 H new ATOM 0 HB2 ARG A 8 -9.173 4.363 4.531 1.00 0.47 H new ATOM 0 HB3 ARG A 8 -7.875 4.760 5.640 1.00 0.47 H new ATOM 0 HG2 ARG A 8 -7.266 6.717 4.136 1.00 1.08 H new ATOM 0 HG3 ARG A 8 -8.674 6.353 3.158 1.00 1.08 H new ATOM 0 HD2 ARG A 8 -10.089 6.614 5.287 1.00 1.43 H new ATOM 0 HD3 ARG A 8 -8.650 7.219 6.083 1.00 1.43 H new ATOM 0 HE ARG A 8 -10.313 8.652 4.199 1.00 2.07 H new ATOM 0 HH11 ARG A 8 -7.035 8.477 5.566 1.00 4.56 H new ATOM 0 HH12 ARG A 8 -6.548 10.027 4.873 1.00 4.56 H new ATOM 0 HH21 ARG A 8 -9.619 10.546 3.172 1.00 4.46 H new ATOM 0 HH22 ARG A 8 -8.015 11.201 3.514 1.00 4.46 H new ATOM 142 N VAL A 9 -4.795 4.614 3.879 1.00 0.38 N ATOM 143 CA VAL A 9 -3.483 4.663 4.510 1.00 0.42 C ATOM 144 C VAL A 9 -3.216 6.104 4.933 1.00 0.61 C ATOM 145 O VAL A 9 -3.544 7.031 4.191 1.00 0.77 O ATOM 146 CB VAL A 9 -2.390 4.123 3.569 1.00 0.50 C ATOM 147 CG1 VAL A 9 -2.376 4.808 2.197 1.00 0.54 C ATOM 148 CG2 VAL A 9 -1.012 4.290 4.207 1.00 0.62 C ATOM 0 H VAL A 9 -4.831 5.120 2.994 1.00 0.38 H new ATOM 0 HA VAL A 9 -3.465 4.020 5.390 1.00 0.42 H new ATOM 0 HB VAL A 9 -2.624 3.070 3.413 1.00 0.50 H new ATOM 0 HG11 VAL A 9 -1.582 4.380 1.585 1.00 0.54 H new ATOM 0 HG12 VAL A 9 -3.336 4.656 1.705 1.00 0.54 H new ATOM 0 HG13 VAL A 9 -2.199 5.876 2.325 1.00 0.54 H new ATOM 0 HG21 VAL A 9 -0.249 3.904 3.531 1.00 0.62 H new ATOM 0 HG22 VAL A 9 -0.826 5.347 4.399 1.00 0.62 H new ATOM 0 HG23 VAL A 9 -0.977 3.739 5.147 1.00 0.62 H new ATOM 158 N ASP A 10 -2.617 6.274 6.114 1.00 0.67 N ATOM 159 CA ASP A 10 -2.420 7.560 6.752 1.00 0.76 C ATOM 160 C ASP A 10 -1.189 7.425 7.652 1.00 0.68 C ATOM 161 O ASP A 10 -0.767 6.302 7.940 1.00 0.66 O ATOM 162 CB ASP A 10 -3.685 7.892 7.565 1.00 0.97 C ATOM 163 CG ASP A 10 -4.825 8.454 6.708 1.00 2.13 C ATOM 164 OD1 ASP A 10 -4.673 9.571 6.162 1.00 2.47 O ATOM 165 OD2 ASP A 10 -5.871 7.770 6.607 1.00 3.47 O ATOM 0 H ASP A 10 -2.249 5.495 6.660 1.00 0.67 H new ATOM 0 HA ASP A 10 -2.258 8.366 6.036 1.00 0.76 H new ATOM 0 HB2 ASP A 10 -4.030 6.991 8.071 1.00 0.97 H new ATOM 0 HB3 ASP A 10 -3.431 8.615 8.340 1.00 0.97 H new ATOM 170 N GLY A 11 -0.624 8.548 8.104 1.00 0.77 N ATOM 171 CA GLY A 11 0.451 8.593 9.094 1.00 0.81 C ATOM 172 C GLY A 11 1.776 9.050 8.484 1.00 0.85 C ATOM 173 O GLY A 11 2.400 9.986 8.976 1.00 1.54 O ATOM 0 H GLY A 11 -0.910 9.473 7.782 1.00 0.77 H new ATOM 0 HA2 GLY A 11 0.172 9.270 9.901 1.00 0.81 H new ATOM 0 HA3 GLY A 11 0.578 7.605 9.536 1.00 0.81 H new ATOM 177 N LEU A 12 2.207 8.362 7.428 1.00 0.63 N ATOM 178 CA LEU A 12 3.440 8.644 6.699 1.00 0.66 C ATOM 179 C LEU A 12 3.460 10.039 6.067 1.00 0.87 C ATOM 180 O LEU A 12 2.431 10.709 6.006 1.00 1.18 O ATOM 181 CB LEU A 12 3.639 7.558 5.634 1.00 0.84 C ATOM 182 CG LEU A 12 2.676 7.578 4.421 1.00 1.21 C ATOM 183 CD1 LEU A 12 1.183 7.819 4.691 1.00 2.14 C ATOM 184 CD2 LEU A 12 3.141 8.563 3.342 1.00 2.67 C ATOM 0 H LEU A 12 1.691 7.569 7.046 1.00 0.63 H new ATOM 0 HA LEU A 12 4.264 8.633 7.412 1.00 0.66 H new ATOM 0 HB2 LEU A 12 4.659 7.635 5.258 1.00 0.84 H new ATOM 0 HB3 LEU A 12 3.551 6.586 6.120 1.00 0.84 H new ATOM 0 HG LEU A 12 2.738 6.543 4.085 1.00 1.21 H new ATOM 0 HD11 LEU A 12 0.636 7.806 3.748 1.00 2.14 H new ATOM 0 HD12 LEU A 12 0.800 7.035 5.344 1.00 2.14 H new ATOM 0 HD13 LEU A 12 1.052 8.788 5.173 1.00 2.14 H new ATOM 0 HD21 LEU A 12 2.439 8.547 2.508 1.00 2.67 H new ATOM 0 HD22 LEU A 12 3.184 9.568 3.761 1.00 2.67 H new ATOM 0 HD23 LEU A 12 4.131 8.275 2.988 1.00 2.67 H new ATOM 196 N SER A 13 4.613 10.443 5.515 1.00 1.01 N ATOM 197 CA SER A 13 4.722 11.658 4.714 1.00 1.34 C ATOM 198 C SER A 13 6.068 11.728 3.978 1.00 1.03 C ATOM 199 O SER A 13 6.874 12.600 4.301 1.00 1.41 O ATOM 200 CB SER A 13 4.520 12.892 5.612 1.00 2.05 C ATOM 201 OG SER A 13 5.508 12.927 6.625 1.00 2.93 O ATOM 0 H SER A 13 5.491 9.934 5.614 1.00 1.01 H new ATOM 0 HA SER A 13 3.941 11.641 3.954 1.00 1.34 H new ATOM 0 HB2 SER A 13 4.572 13.800 5.011 1.00 2.05 H new ATOM 0 HB3 SER A 13 3.528 12.864 6.062 1.00 2.05 H new ATOM 0 HG SER A 13 6.398 12.905 6.215 1.00 2.93 H new ATOM 207 N CYS A 14 6.338 10.853 2.994 1.00 0.75 N ATOM 208 CA CYS A 14 7.551 10.990 2.182 1.00 0.82 C ATOM 209 C CYS A 14 7.473 10.248 0.842 1.00 0.77 C ATOM 210 O CYS A 14 7.110 9.073 0.791 1.00 0.67 O ATOM 211 CB CYS A 14 8.790 10.526 2.958 1.00 1.08 C ATOM 212 SG CYS A 14 10.246 11.072 2.036 1.00 1.91 S ATOM 0 H CYS A 14 5.745 10.061 2.748 1.00 0.75 H new ATOM 0 HA CYS A 14 7.636 12.053 1.957 1.00 0.82 H new ATOM 0 HB2 CYS A 14 8.793 10.947 3.963 1.00 1.08 H new ATOM 0 HB3 CYS A 14 8.790 9.441 3.067 1.00 1.08 H new ATOM 0 HG CYS A 14 11.322 10.699 2.663 1.00 1.91 H new ATOM 218 N THR A 15 7.874 10.914 -0.248 1.00 0.94 N ATOM 219 CA THR A 15 7.899 10.377 -1.602 1.00 0.98 C ATOM 220 C THR A 15 8.731 9.093 -1.697 1.00 0.87 C ATOM 221 O THR A 15 8.271 8.089 -2.231 1.00 0.80 O ATOM 222 CB THR A 15 8.440 11.469 -2.535 1.00 1.20 C ATOM 223 OG1 THR A 15 7.906 12.714 -2.129 1.00 1.58 O ATOM 224 CG2 THR A 15 8.088 11.199 -4.000 1.00 1.34 C ATOM 0 H THR A 15 8.201 11.879 -0.202 1.00 0.94 H new ATOM 0 HA THR A 15 6.889 10.098 -1.901 1.00 0.98 H new ATOM 0 HB THR A 15 9.528 11.478 -2.465 1.00 1.20 H new ATOM 0 HG1 THR A 15 8.245 13.422 -2.716 1.00 1.58 H new ATOM 0 HG21 THR A 15 8.491 11.997 -4.624 1.00 1.34 H new ATOM 0 HG22 THR A 15 8.518 10.246 -4.308 1.00 1.34 H new ATOM 0 HG23 THR A 15 7.005 11.162 -4.113 1.00 1.34 H new ATOM 232 N ASN A 16 9.960 9.106 -1.172 1.00 0.90 N ATOM 233 CA ASN A 16 10.825 7.927 -1.172 1.00 0.85 C ATOM 234 C ASN A 16 10.086 6.720 -0.592 1.00 0.67 C ATOM 235 O ASN A 16 10.117 5.620 -1.140 1.00 0.59 O ATOM 236 CB ASN A 16 12.108 8.189 -0.372 1.00 0.98 C ATOM 237 CG ASN A 16 12.882 9.382 -0.918 1.00 1.49 C ATOM 238 OD1 ASN A 16 13.367 9.354 -2.042 1.00 2.39 O ATOM 239 ND2 ASN A 16 12.971 10.460 -0.143 1.00 2.23 N ATOM 0 H ASN A 16 10.379 9.929 -0.739 1.00 0.90 H new ATOM 0 HA ASN A 16 11.099 7.712 -2.205 1.00 0.85 H new ATOM 0 HB2 ASN A 16 11.855 8.368 0.673 1.00 0.98 H new ATOM 0 HB3 ASN A 16 12.741 7.302 -0.399 1.00 0.98 H new ATOM 0 HD21 ASN A 16 13.453 11.293 -0.481 1.00 2.23 H new ATOM 0 HD22 ASN A 16 12.557 10.454 0.789 1.00 2.23 H new ATOM 246 N CYS A 17 9.395 6.940 0.525 1.00 0.64 N ATOM 247 CA CYS A 17 8.625 5.898 1.178 1.00 0.52 C ATOM 248 C CYS A 17 7.429 5.498 0.320 1.00 0.45 C ATOM 249 O CYS A 17 7.116 4.315 0.236 1.00 0.36 O ATOM 250 CB CYS A 17 8.204 6.342 2.574 1.00 0.64 C ATOM 251 SG CYS A 17 9.675 6.466 3.621 1.00 1.04 S ATOM 0 H CYS A 17 9.357 7.844 0.997 1.00 0.64 H new ATOM 0 HA CYS A 17 9.252 5.014 1.292 1.00 0.52 H new ATOM 0 HB2 CYS A 17 7.694 7.304 2.525 1.00 0.64 H new ATOM 0 HB3 CYS A 17 7.498 5.628 2.999 1.00 0.64 H new ATOM 0 HG CYS A 17 9.319 6.469 4.871 1.00 1.04 H new ATOM 257 N ALA A 18 6.782 6.457 -0.352 1.00 0.56 N ATOM 258 CA ALA A 18 5.764 6.155 -1.358 1.00 0.60 C ATOM 259 C ALA A 18 6.303 5.172 -2.387 1.00 0.54 C ATOM 260 O ALA A 18 5.657 4.166 -2.672 1.00 0.49 O ATOM 261 CB ALA A 18 5.258 7.433 -2.040 1.00 0.79 C ATOM 0 H ALA A 18 6.949 7.454 -0.214 1.00 0.56 H new ATOM 0 HA ALA A 18 4.918 5.693 -0.849 1.00 0.60 H new ATOM 0 HB1 ALA A 18 4.503 7.175 -2.782 1.00 0.79 H new ATOM 0 HB2 ALA A 18 4.821 8.096 -1.293 1.00 0.79 H new ATOM 0 HB3 ALA A 18 6.090 7.938 -2.530 1.00 0.79 H new ATOM 267 N ALA A 19 7.497 5.458 -2.908 1.00 0.59 N ATOM 268 CA ALA A 19 8.140 4.622 -3.915 1.00 0.59 C ATOM 269 C ALA A 19 8.362 3.224 -3.340 1.00 0.48 C ATOM 270 O ALA A 19 7.971 2.215 -3.921 1.00 0.45 O ATOM 271 CB ALA A 19 9.450 5.255 -4.391 1.00 0.74 C ATOM 0 H ALA A 19 8.043 6.277 -2.642 1.00 0.59 H new ATOM 0 HA ALA A 19 7.493 4.539 -4.788 1.00 0.59 H new ATOM 0 HB1 ALA A 19 9.912 4.614 -5.142 1.00 0.74 H new ATOM 0 HB2 ALA A 19 9.245 6.233 -4.826 1.00 0.74 H new ATOM 0 HB3 ALA A 19 10.127 5.369 -3.545 1.00 0.74 H new ATOM 277 N LYS A 20 8.965 3.173 -2.153 1.00 0.47 N ATOM 278 CA LYS A 20 9.201 1.927 -1.443 1.00 0.45 C ATOM 279 C LYS A 20 7.896 1.134 -1.285 1.00 0.40 C ATOM 280 O LYS A 20 7.873 -0.073 -1.512 1.00 0.48 O ATOM 281 CB LYS A 20 9.881 2.262 -0.111 1.00 0.48 C ATOM 282 CG LYS A 20 10.605 1.068 0.523 1.00 0.58 C ATOM 283 CD LYS A 20 11.531 1.600 1.626 1.00 1.47 C ATOM 284 CE LYS A 20 12.422 0.494 2.203 1.00 1.78 C ATOM 285 NZ LYS A 20 13.459 1.047 3.099 1.00 2.67 N ATOM 0 H LYS A 20 9.303 3.999 -1.660 1.00 0.47 H new ATOM 0 HA LYS A 20 9.866 1.273 -2.008 1.00 0.45 H new ATOM 0 HB2 LYS A 20 10.597 3.068 -0.270 1.00 0.48 H new ATOM 0 HB3 LYS A 20 9.131 2.635 0.587 1.00 0.48 H new ATOM 0 HG2 LYS A 20 9.885 0.363 0.938 1.00 0.58 H new ATOM 0 HG3 LYS A 20 11.181 0.529 -0.230 1.00 0.58 H new ATOM 0 HD2 LYS A 20 12.156 2.397 1.223 1.00 1.47 H new ATOM 0 HD3 LYS A 20 10.932 2.038 2.424 1.00 1.47 H new ATOM 0 HE2 LYS A 20 11.808 -0.220 2.752 1.00 1.78 H new ATOM 0 HE3 LYS A 20 12.897 -0.054 1.389 1.00 1.78 H new ATOM 0 HZ1 LYS A 20 14.044 0.273 3.472 1.00 2.67 H new ATOM 0 HZ2 LYS A 20 14.059 1.710 2.568 1.00 2.67 H new ATOM 0 HZ3 LYS A 20 13.004 1.549 3.888 1.00 2.67 H new ATOM 299 N PHE A 21 6.802 1.811 -0.927 1.00 0.33 N ATOM 300 CA PHE A 21 5.504 1.175 -0.764 1.00 0.34 C ATOM 301 C PHE A 21 4.977 0.645 -2.097 1.00 0.37 C ATOM 302 O PHE A 21 4.744 -0.553 -2.220 1.00 0.39 O ATOM 303 CB PHE A 21 4.499 2.124 -0.100 1.00 0.40 C ATOM 304 CG PHE A 21 3.585 1.440 0.896 1.00 0.64 C ATOM 305 CD1 PHE A 21 4.055 1.231 2.204 1.00 1.77 C ATOM 306 CD2 PHE A 21 2.230 1.198 0.600 1.00 2.16 C ATOM 307 CE1 PHE A 21 3.150 0.984 3.243 1.00 1.73 C ATOM 308 CE2 PHE A 21 1.321 0.957 1.645 1.00 2.51 C ATOM 309 CZ PHE A 21 1.781 0.882 2.970 1.00 1.37 C ATOM 0 H PHE A 21 6.797 2.814 -0.743 1.00 0.33 H new ATOM 0 HA PHE A 21 5.634 0.321 -0.100 1.00 0.34 H new ATOM 0 HB2 PHE A 21 5.044 2.920 0.407 1.00 0.40 H new ATOM 0 HB3 PHE A 21 3.892 2.596 -0.873 1.00 0.40 H new ATOM 0 HD1 PHE A 21 5.115 1.261 2.408 1.00 1.77 H new ATOM 0 HD2 PHE A 21 1.890 1.198 -0.425 1.00 2.16 H new ATOM 0 HE1 PHE A 21 3.508 0.872 4.256 1.00 1.73 H new ATOM 0 HE2 PHE A 21 0.270 0.830 1.429 1.00 2.51 H new ATOM 0 HZ PHE A 21 1.078 0.746 3.779 1.00 1.37 H new ATOM 319 N GLU A 22 4.767 1.509 -3.097 1.00 0.41 N ATOM 320 CA GLU A 22 4.183 1.074 -4.361 1.00 0.46 C ATOM 321 C GLU A 22 5.010 -0.048 -4.976 1.00 0.42 C ATOM 322 O GLU A 22 4.457 -1.038 -5.450 1.00 0.45 O ATOM 323 CB GLU A 22 3.949 2.258 -5.316 1.00 0.59 C ATOM 324 CG GLU A 22 5.204 3.009 -5.786 1.00 0.79 C ATOM 325 CD GLU A 22 5.882 2.393 -7.004 1.00 1.32 C ATOM 326 OE1 GLU A 22 5.150 2.136 -7.984 1.00 2.02 O ATOM 327 OE2 GLU A 22 7.111 2.192 -6.954 1.00 2.90 O ATOM 0 H GLU A 22 4.992 2.503 -3.052 1.00 0.41 H new ATOM 0 HA GLU A 22 3.194 0.660 -4.164 1.00 0.46 H new ATOM 0 HB2 GLU A 22 3.421 1.890 -6.195 1.00 0.59 H new ATOM 0 HB3 GLU A 22 3.288 2.971 -4.823 1.00 0.59 H new ATOM 0 HG2 GLU A 22 4.932 4.039 -6.018 1.00 0.79 H new ATOM 0 HG3 GLU A 22 5.920 3.046 -4.965 1.00 0.79 H new ATOM 334 N ARG A 23 6.333 0.080 -4.911 1.00 0.38 N ATOM 335 CA ARG A 23 7.237 -0.962 -5.348 1.00 0.39 C ATOM 336 C ARG A 23 7.001 -2.240 -4.547 1.00 0.40 C ATOM 337 O ARG A 23 6.813 -3.293 -5.144 1.00 0.44 O ATOM 338 CB ARG A 23 8.688 -0.496 -5.203 1.00 0.40 C ATOM 339 CG ARG A 23 9.595 -1.608 -5.725 1.00 0.80 C ATOM 340 CD ARG A 23 11.075 -1.269 -5.606 1.00 1.35 C ATOM 341 NE ARG A 23 11.830 -2.350 -6.245 1.00 1.86 N ATOM 342 CZ ARG A 23 12.078 -2.445 -7.556 1.00 2.33 C ATOM 343 NH1 ARG A 23 11.664 -1.480 -8.387 1.00 2.81 N ATOM 344 NH2 ARG A 23 12.720 -3.518 -8.022 1.00 3.21 N ATOM 0 H ARG A 23 6.801 0.912 -4.553 1.00 0.38 H new ATOM 0 HA ARG A 23 7.045 -1.176 -6.399 1.00 0.39 H new ATOM 0 HB2 ARG A 23 8.851 0.424 -5.765 1.00 0.40 H new ATOM 0 HB3 ARG A 23 8.915 -0.277 -4.160 1.00 0.40 H new ATOM 0 HG2 ARG A 23 9.392 -2.525 -5.173 1.00 0.80 H new ATOM 0 HG3 ARG A 23 9.355 -1.805 -6.770 1.00 0.80 H new ATOM 0 HD2 ARG A 23 11.289 -0.315 -6.088 1.00 1.35 H new ATOM 0 HD3 ARG A 23 11.362 -1.168 -4.559 1.00 1.35 H new ATOM 0 HE ARG A 23 12.195 -3.088 -5.643 1.00 1.86 H new ATOM 0 HH11 ARG A 23 11.160 -0.673 -8.020 1.00 2.81 H new ATOM 0 HH12 ARG A 23 11.853 -1.552 -9.387 1.00 2.81 H new ATOM 0 HH21 ARG A 23 13.016 -4.254 -7.381 1.00 3.21 H new ATOM 0 HH22 ARG A 23 12.915 -3.602 -9.020 1.00 3.21 H new ATOM 358 N ASN A 24 7.031 -2.175 -3.211 1.00 0.37 N ATOM 359 CA ASN A 24 6.784 -3.347 -2.377 1.00 0.37 C ATOM 360 C ASN A 24 5.493 -4.036 -2.813 1.00 0.40 C ATOM 361 O ASN A 24 5.459 -5.252 -2.979 1.00 0.44 O ATOM 362 CB ASN A 24 6.665 -2.969 -0.894 1.00 0.40 C ATOM 363 CG ASN A 24 7.992 -2.819 -0.156 1.00 0.59 C ATOM 364 OD1 ASN A 24 7.907 -2.568 1.148 1.00 1.32 O flip ATOM 365 ND2 ASN A 24 9.074 -2.958 -0.713 1.00 1.07 N flip ATOM 0 H ASN A 24 7.224 -1.321 -2.688 1.00 0.37 H new ATOM 0 HA ASN A 24 7.632 -4.020 -2.500 1.00 0.37 H new ATOM 0 HB2 ASN A 24 6.116 -2.030 -0.817 1.00 0.40 H new ATOM 0 HB3 ASN A 24 6.069 -3.729 -0.388 1.00 0.40 H new ATOM 0 HD21 ASN A 24 9.111 -3.150 -1.714 1.00 1.07 H new ATOM 0 HD22 ASN A 24 9.938 -2.882 -0.176 1.00 1.07 H new ATOM 372 N VAL A 25 4.430 -3.252 -3.010 1.00 0.41 N ATOM 373 CA VAL A 25 3.155 -3.776 -3.471 1.00 0.46 C ATOM 374 C VAL A 25 3.336 -4.450 -4.835 1.00 0.49 C ATOM 375 O VAL A 25 2.915 -5.583 -5.026 1.00 0.54 O ATOM 376 CB VAL A 25 2.086 -2.669 -3.490 1.00 0.49 C ATOM 377 CG1 VAL A 25 0.731 -3.243 -3.915 1.00 0.57 C ATOM 378 CG2 VAL A 25 1.880 -2.049 -2.104 1.00 0.50 C ATOM 0 H VAL A 25 4.435 -2.244 -2.854 1.00 0.41 H new ATOM 0 HA VAL A 25 2.798 -4.536 -2.776 1.00 0.46 H new ATOM 0 HB VAL A 25 2.442 -1.914 -4.191 1.00 0.49 H new ATOM 0 HG11 VAL A 25 -0.014 -2.448 -3.924 1.00 0.57 H new ATOM 0 HG12 VAL A 25 0.815 -3.673 -4.913 1.00 0.57 H new ATOM 0 HG13 VAL A 25 0.427 -4.018 -3.211 1.00 0.57 H new ATOM 0 HG21 VAL A 25 1.117 -1.272 -2.163 1.00 0.50 H new ATOM 0 HG22 VAL A 25 1.559 -2.821 -1.404 1.00 0.50 H new ATOM 0 HG23 VAL A 25 2.817 -1.612 -1.758 1.00 0.50 H new ATOM 388 N LYS A 26 3.987 -3.780 -5.783 1.00 0.47 N ATOM 389 CA LYS A 26 4.315 -4.346 -7.085 1.00 0.48 C ATOM 390 C LYS A 26 5.111 -5.657 -6.977 1.00 0.48 C ATOM 391 O LYS A 26 4.896 -6.559 -7.782 1.00 0.52 O ATOM 392 CB LYS A 26 5.027 -3.263 -7.908 1.00 0.49 C ATOM 393 CG LYS A 26 3.987 -2.363 -8.580 1.00 0.56 C ATOM 394 CD LYS A 26 4.520 -0.954 -8.847 1.00 0.65 C ATOM 395 CE LYS A 26 3.676 -0.266 -9.931 1.00 0.69 C ATOM 396 NZ LYS A 26 3.609 1.193 -9.731 1.00 1.58 N ATOM 0 H LYS A 26 4.304 -2.818 -5.665 1.00 0.47 H new ATOM 0 HA LYS A 26 3.401 -4.638 -7.602 1.00 0.48 H new ATOM 0 HB2 LYS A 26 5.675 -2.669 -7.263 1.00 0.49 H new ATOM 0 HB3 LYS A 26 5.665 -3.725 -8.662 1.00 0.49 H new ATOM 0 HG2 LYS A 26 3.674 -2.814 -9.521 1.00 0.56 H new ATOM 0 HG3 LYS A 26 3.102 -2.300 -7.947 1.00 0.56 H new ATOM 0 HD2 LYS A 26 4.495 -0.367 -7.929 1.00 0.65 H new ATOM 0 HD3 LYS A 26 5.562 -1.005 -9.164 1.00 0.65 H new ATOM 0 HE2 LYS A 26 4.101 -0.479 -10.912 1.00 0.69 H new ATOM 0 HE3 LYS A 26 2.668 -0.680 -9.924 1.00 0.69 H new ATOM 0 HZ1 LYS A 26 2.615 1.499 -9.740 1.00 1.58 H new ATOM 0 HZ2 LYS A 26 4.039 1.438 -8.816 1.00 1.58 H new ATOM 0 HZ3 LYS A 26 4.126 1.672 -10.496 1.00 1.58 H new ATOM 410 N GLU A 27 6.011 -5.782 -5.997 1.00 0.45 N ATOM 411 CA GLU A 27 6.741 -7.014 -5.725 1.00 0.47 C ATOM 412 C GLU A 27 5.868 -8.117 -5.089 1.00 0.54 C ATOM 413 O GLU A 27 6.342 -9.245 -4.956 1.00 0.66 O ATOM 414 CB GLU A 27 8.026 -6.710 -4.925 1.00 0.47 C ATOM 415 CG GLU A 27 9.059 -5.950 -5.790 1.00 0.62 C ATOM 416 CD GLU A 27 10.377 -5.639 -5.076 1.00 1.10 C ATOM 417 OE1 GLU A 27 10.623 -6.256 -4.020 1.00 1.78 O ATOM 418 OE2 GLU A 27 11.139 -4.799 -5.618 1.00 1.89 O ATOM 0 H GLU A 27 6.253 -5.019 -5.365 1.00 0.45 H new ATOM 0 HA GLU A 27 7.043 -7.436 -6.684 1.00 0.47 H new ATOM 0 HB2 GLU A 27 7.778 -6.116 -4.045 1.00 0.47 H new ATOM 0 HB3 GLU A 27 8.463 -7.642 -4.567 1.00 0.47 H new ATOM 0 HG2 GLU A 27 9.273 -6.541 -6.681 1.00 0.62 H new ATOM 0 HG3 GLU A 27 8.613 -5.014 -6.128 1.00 0.62 H new ATOM 425 N ILE A 28 4.608 -7.853 -4.709 1.00 0.53 N ATOM 426 CA ILE A 28 3.702 -8.918 -4.271 1.00 0.55 C ATOM 427 C ILE A 28 3.438 -9.870 -5.441 1.00 0.36 C ATOM 428 O ILE A 28 3.273 -9.444 -6.581 1.00 0.72 O ATOM 429 CB ILE A 28 2.381 -8.354 -3.704 1.00 0.70 C ATOM 430 CG1 ILE A 28 2.645 -7.608 -2.386 1.00 0.80 C ATOM 431 CG2 ILE A 28 1.314 -9.443 -3.505 1.00 0.98 C ATOM 432 CD1 ILE A 28 1.446 -6.763 -1.949 1.00 1.83 C ATOM 0 H ILE A 28 4.199 -6.919 -4.697 1.00 0.53 H new ATOM 0 HA ILE A 28 4.180 -9.467 -3.459 1.00 0.55 H new ATOM 0 HB ILE A 28 1.985 -7.655 -4.440 1.00 0.70 H new ATOM 0 HG12 ILE A 28 2.883 -8.329 -1.604 1.00 0.80 H new ATOM 0 HG13 ILE A 28 3.517 -6.965 -2.503 1.00 0.80 H new ATOM 0 HG21 ILE A 28 0.405 -8.993 -3.105 1.00 0.98 H new ATOM 0 HG22 ILE A 28 1.094 -9.916 -4.462 1.00 0.98 H new ATOM 0 HG23 ILE A 28 1.686 -10.193 -2.807 1.00 0.98 H new ATOM 0 HD11 ILE A 28 1.680 -6.255 -1.013 1.00 1.83 H new ATOM 0 HD12 ILE A 28 1.223 -6.023 -2.718 1.00 1.83 H new ATOM 0 HD13 ILE A 28 0.579 -7.408 -1.804 1.00 1.83 H new ATOM 444 N GLU A 29 3.356 -11.165 -5.138 1.00 0.69 N ATOM 445 CA GLU A 29 2.996 -12.198 -6.088 1.00 0.75 C ATOM 446 C GLU A 29 1.471 -12.332 -6.065 1.00 0.76 C ATOM 447 O GLU A 29 0.882 -12.443 -4.991 1.00 2.48 O ATOM 448 CB GLU A 29 3.707 -13.498 -5.686 1.00 1.08 C ATOM 449 CG GLU A 29 3.780 -14.490 -6.850 1.00 1.82 C ATOM 450 CD GLU A 29 4.481 -15.776 -6.427 1.00 2.56 C ATOM 451 OE1 GLU A 29 3.914 -16.461 -5.551 1.00 3.67 O ATOM 452 OE2 GLU A 29 5.571 -16.038 -6.978 1.00 2.77 O ATOM 0 H GLU A 29 3.544 -11.525 -4.202 1.00 0.69 H new ATOM 0 HA GLU A 29 3.306 -11.957 -7.105 1.00 0.75 H new ATOM 0 HB2 GLU A 29 4.715 -13.269 -5.340 1.00 1.08 H new ATOM 0 HB3 GLU A 29 3.180 -13.957 -4.850 1.00 1.08 H new ATOM 0 HG2 GLU A 29 2.774 -14.719 -7.202 1.00 1.82 H new ATOM 0 HG3 GLU A 29 4.315 -14.038 -7.685 1.00 1.82 H new ATOM 459 N GLY A 30 0.833 -12.277 -7.236 1.00 1.40 N ATOM 460 CA GLY A 30 -0.609 -12.457 -7.397 1.00 1.78 C ATOM 461 C GLY A 30 -1.308 -11.161 -7.805 1.00 1.56 C ATOM 462 O GLY A 30 -2.225 -11.176 -8.625 1.00 2.03 O ATOM 0 H GLY A 30 1.316 -12.102 -8.117 1.00 1.40 H new ATOM 0 HA2 GLY A 30 -0.796 -13.222 -8.150 1.00 1.78 H new ATOM 0 HA3 GLY A 30 -1.035 -12.819 -6.462 1.00 1.78 H new ATOM 466 N VAL A 31 -0.892 -10.024 -7.242 1.00 0.96 N ATOM 467 CA VAL A 31 -1.464 -8.738 -7.601 1.00 0.76 C ATOM 468 C VAL A 31 -1.159 -8.401 -9.069 1.00 0.72 C ATOM 469 O VAL A 31 -0.237 -8.958 -9.659 1.00 0.90 O ATOM 470 CB VAL A 31 -0.985 -7.675 -6.600 1.00 0.75 C ATOM 471 CG1 VAL A 31 0.456 -7.238 -6.849 1.00 0.82 C ATOM 472 CG2 VAL A 31 -1.877 -6.440 -6.622 1.00 0.67 C ATOM 0 H VAL A 31 -0.159 -9.975 -6.535 1.00 0.96 H new ATOM 0 HA VAL A 31 -2.551 -8.769 -7.533 1.00 0.76 H new ATOM 0 HB VAL A 31 -1.040 -8.153 -5.622 1.00 0.75 H new ATOM 0 HG11 VAL A 31 0.741 -6.486 -6.113 1.00 0.82 H new ATOM 0 HG12 VAL A 31 1.118 -8.100 -6.762 1.00 0.82 H new ATOM 0 HG13 VAL A 31 0.540 -6.815 -7.850 1.00 0.82 H new ATOM 0 HG21 VAL A 31 -1.507 -5.711 -5.901 1.00 0.67 H new ATOM 0 HG22 VAL A 31 -1.867 -6.001 -7.620 1.00 0.67 H new ATOM 0 HG23 VAL A 31 -2.897 -6.723 -6.361 1.00 0.67 H new ATOM 482 N THR A 32 -1.945 -7.496 -9.661 1.00 0.64 N ATOM 483 CA THR A 32 -1.780 -7.037 -11.033 1.00 0.71 C ATOM 484 C THR A 32 -1.424 -5.558 -11.000 1.00 0.61 C ATOM 485 O THR A 32 -0.338 -5.187 -11.442 1.00 0.65 O ATOM 486 CB THR A 32 -3.059 -7.314 -11.836 1.00 0.77 C ATOM 487 OG1 THR A 32 -3.269 -8.709 -11.897 1.00 0.92 O ATOM 488 CG2 THR A 32 -2.978 -6.773 -13.268 1.00 1.07 C ATOM 0 H THR A 32 -2.731 -7.055 -9.183 1.00 0.64 H new ATOM 0 HA THR A 32 -0.974 -7.576 -11.532 1.00 0.71 H new ATOM 0 HB THR A 32 -3.881 -6.807 -11.330 1.00 0.77 H new ATOM 0 HG1 THR A 32 -4.085 -8.895 -12.407 1.00 0.92 H new ATOM 0 HG21 THR A 32 -3.907 -6.994 -13.794 1.00 1.07 H new ATOM 0 HG22 THR A 32 -2.825 -5.694 -13.241 1.00 1.07 H new ATOM 0 HG23 THR A 32 -2.145 -7.245 -13.789 1.00 1.07 H new ATOM 496 N GLU A 33 -2.324 -4.723 -10.466 1.00 0.54 N ATOM 497 CA GLU A 33 -2.058 -3.284 -10.370 1.00 0.56 C ATOM 498 C GLU A 33 -2.148 -2.798 -8.927 1.00 0.45 C ATOM 499 O GLU A 33 -2.865 -3.376 -8.115 1.00 0.56 O ATOM 500 CB GLU A 33 -3.015 -2.498 -11.275 1.00 0.66 C ATOM 501 CG GLU A 33 -2.649 -2.622 -12.761 1.00 0.87 C ATOM 502 CD GLU A 33 -2.464 -1.241 -13.381 1.00 1.19 C ATOM 503 OE1 GLU A 33 -3.503 -0.579 -13.592 1.00 2.54 O ATOM 504 OE2 GLU A 33 -1.292 -0.857 -13.575 1.00 1.72 O ATOM 0 H GLU A 33 -3.230 -5.014 -10.099 1.00 0.54 H new ATOM 0 HA GLU A 33 -1.039 -3.107 -10.713 1.00 0.56 H new ATOM 0 HB2 GLU A 33 -4.033 -2.858 -11.123 1.00 0.66 H new ATOM 0 HB3 GLU A 33 -3.002 -1.447 -10.987 1.00 0.66 H new ATOM 0 HG2 GLU A 33 -1.732 -3.202 -12.869 1.00 0.87 H new ATOM 0 HG3 GLU A 33 -3.433 -3.163 -13.291 1.00 0.87 H new ATOM 511 N ALA A 34 -1.449 -1.707 -8.600 1.00 0.44 N ATOM 512 CA ALA A 34 -1.638 -1.022 -7.333 1.00 0.40 C ATOM 513 C ALA A 34 -1.323 0.459 -7.487 1.00 0.37 C ATOM 514 O ALA A 34 -0.350 0.800 -8.161 1.00 0.43 O ATOM 515 CB ALA A 34 -0.751 -1.649 -6.265 1.00 0.48 C ATOM 0 H ALA A 34 -0.745 -1.283 -9.204 1.00 0.44 H new ATOM 0 HA ALA A 34 -2.679 -1.124 -7.025 1.00 0.40 H new ATOM 0 HB1 ALA A 34 -0.899 -1.129 -5.318 1.00 0.48 H new ATOM 0 HB2 ALA A 34 -1.012 -2.701 -6.147 1.00 0.48 H new ATOM 0 HB3 ALA A 34 0.294 -1.566 -6.565 1.00 0.48 H new ATOM 521 N ILE A 35 -2.145 1.335 -6.888 1.00 0.37 N ATOM 522 CA ILE A 35 -1.995 2.775 -7.022 1.00 0.42 C ATOM 523 C ILE A 35 -1.992 3.353 -5.603 1.00 0.39 C ATOM 524 O ILE A 35 -3.045 3.657 -5.029 1.00 0.52 O ATOM 525 CB ILE A 35 -3.098 3.359 -7.930 1.00 0.46 C ATOM 526 CG1 ILE A 35 -3.220 2.629 -9.286 1.00 0.52 C ATOM 527 CG2 ILE A 35 -2.794 4.838 -8.206 1.00 0.49 C ATOM 528 CD1 ILE A 35 -4.642 2.721 -9.842 1.00 1.57 C ATOM 0 H ILE A 35 -2.929 1.055 -6.299 1.00 0.37 H new ATOM 0 HA ILE A 35 -1.061 3.044 -7.514 1.00 0.42 H new ATOM 0 HB ILE A 35 -4.041 3.232 -7.399 1.00 0.46 H new ATOM 0 HG12 ILE A 35 -2.520 3.063 -9.999 1.00 0.52 H new ATOM 0 HG13 ILE A 35 -2.942 1.582 -9.164 1.00 0.52 H new ATOM 0 HG21 ILE A 35 -3.570 5.256 -8.847 1.00 0.49 H new ATOM 0 HG22 ILE A 35 -2.768 5.386 -7.264 1.00 0.49 H new ATOM 0 HG23 ILE A 35 -1.828 4.924 -8.703 1.00 0.49 H new ATOM 0 HD11 ILE A 35 -4.694 2.197 -10.797 1.00 1.57 H new ATOM 0 HD12 ILE A 35 -5.338 2.263 -9.139 1.00 1.57 H new ATOM 0 HD13 ILE A 35 -4.909 3.768 -9.987 1.00 1.57 H new ATOM 540 N VAL A 36 -0.793 3.471 -5.028 1.00 0.45 N ATOM 541 CA VAL A 36 -0.593 3.930 -3.665 1.00 0.49 C ATOM 542 C VAL A 36 -0.583 5.457 -3.658 1.00 0.54 C ATOM 543 O VAL A 36 0.418 6.073 -4.016 1.00 0.94 O ATOM 544 CB VAL A 36 0.722 3.375 -3.090 1.00 0.52 C ATOM 545 CG1 VAL A 36 0.739 3.607 -1.574 1.00 2.56 C ATOM 546 CG2 VAL A 36 0.926 1.889 -3.404 1.00 2.57 C ATOM 0 H VAL A 36 0.077 3.245 -5.511 1.00 0.45 H new ATOM 0 HA VAL A 36 -1.405 3.567 -3.036 1.00 0.49 H new ATOM 0 HB VAL A 36 1.546 3.906 -3.566 1.00 0.52 H new ATOM 0 HG11 VAL A 36 1.667 3.217 -1.157 1.00 2.56 H new ATOM 0 HG12 VAL A 36 0.669 4.675 -1.369 1.00 2.56 H new ATOM 0 HG13 VAL A 36 -0.108 3.094 -1.118 1.00 2.56 H new ATOM 0 HG21 VAL A 36 1.869 1.552 -2.974 1.00 2.57 H new ATOM 0 HG22 VAL A 36 0.106 1.311 -2.978 1.00 2.57 H new ATOM 0 HG23 VAL A 36 0.948 1.745 -4.484 1.00 2.57 H new ATOM 556 N ASN A 37 -1.674 6.093 -3.221 1.00 0.58 N ATOM 557 CA ASN A 37 -1.694 7.545 -3.083 1.00 0.66 C ATOM 558 C ASN A 37 -1.092 7.854 -1.715 1.00 0.80 C ATOM 559 O ASN A 37 -1.777 8.304 -0.797 1.00 1.86 O ATOM 560 CB ASN A 37 -3.111 8.116 -3.256 1.00 0.84 C ATOM 561 CG ASN A 37 -3.635 8.038 -4.691 1.00 1.04 C ATOM 562 OD1 ASN A 37 -3.560 6.881 -5.347 1.00 1.85 O flip ATOM 563 ND2 ASN A 37 -4.132 9.020 -5.225 1.00 1.86 N flip ATOM 0 H ASN A 37 -2.544 5.628 -2.960 1.00 0.58 H new ATOM 0 HA ASN A 37 -1.109 8.025 -3.868 1.00 0.66 H new ATOM 0 HB2 ASN A 37 -3.793 7.576 -2.600 1.00 0.84 H new ATOM 0 HB3 ASN A 37 -3.115 9.157 -2.933 1.00 0.84 H new ATOM 0 HD21 ASN A 37 -4.187 9.903 -4.718 1.00 1.86 H new ATOM 0 HD22 ASN A 37 -4.492 8.955 -6.177 1.00 1.86 H new ATOM 607 N SER A 41 -4.005 9.898 1.826 1.00 0.51 N ATOM 608 CA SER A 41 -5.095 9.536 0.929 1.00 1.06 C ATOM 609 C SER A 41 -5.490 8.069 1.103 1.00 0.64 C ATOM 610 O SER A 41 -6.205 7.736 2.044 1.00 0.59 O ATOM 611 CB SER A 41 -4.750 9.925 -0.517 1.00 2.12 C ATOM 612 OG SER A 41 -4.966 11.304 -0.738 1.00 2.58 O ATOM 0 HA SER A 41 -5.985 10.107 1.193 1.00 1.06 H new ATOM 0 HB2 SER A 41 -3.709 9.679 -0.724 1.00 2.12 H new ATOM 0 HB3 SER A 41 -5.359 9.343 -1.209 1.00 2.12 H new ATOM 0 HG SER A 41 -4.738 11.527 -1.665 1.00 2.58 H new ATOM 618 N LYS A 42 -5.088 7.206 0.168 1.00 0.54 N ATOM 619 CA LYS A 42 -5.524 5.819 0.116 1.00 0.37 C ATOM 620 C LYS A 42 -4.524 4.961 -0.656 1.00 0.35 C ATOM 621 O LYS A 42 -3.627 5.484 -1.321 1.00 0.48 O ATOM 622 CB LYS A 42 -6.955 5.721 -0.443 1.00 0.72 C ATOM 623 CG LYS A 42 -7.204 6.361 -1.821 1.00 1.13 C ATOM 624 CD LYS A 42 -6.440 5.677 -2.967 1.00 2.90 C ATOM 625 CE LYS A 42 -7.025 6.043 -4.337 1.00 3.90 C ATOM 626 NZ LYS A 42 -6.287 5.382 -5.434 1.00 5.99 N ATOM 0 H LYS A 42 -4.443 7.459 -0.581 1.00 0.54 H new ATOM 0 HA LYS A 42 -5.554 5.420 1.130 1.00 0.37 H new ATOM 0 HB2 LYS A 42 -7.225 4.667 -0.504 1.00 0.72 H new ATOM 0 HB3 LYS A 42 -7.633 6.183 0.274 1.00 0.72 H new ATOM 0 HG2 LYS A 42 -8.272 6.330 -2.039 1.00 1.13 H new ATOM 0 HG3 LYS A 42 -6.917 7.412 -1.781 1.00 1.13 H new ATOM 0 HD2 LYS A 42 -5.390 5.969 -2.930 1.00 2.90 H new ATOM 0 HD3 LYS A 42 -6.475 4.596 -2.833 1.00 2.90 H new ATOM 0 HE2 LYS A 42 -8.075 5.751 -4.375 1.00 3.90 H new ATOM 0 HE3 LYS A 42 -6.989 7.124 -4.472 1.00 3.90 H new ATOM 0 HZ1 LYS A 42 -6.821 5.481 -6.321 1.00 5.99 H new ATOM 0 HZ2 LYS A 42 -5.353 5.826 -5.541 1.00 5.99 H new ATOM 0 HZ3 LYS A 42 -6.167 4.373 -5.213 1.00 5.99 H new ATOM 640 N ILE A 43 -4.700 3.644 -0.595 1.00 0.31 N ATOM 641 CA ILE A 43 -3.898 2.671 -1.315 1.00 0.28 C ATOM 642 C ILE A 43 -4.844 1.727 -2.051 1.00 0.24 C ATOM 643 O ILE A 43 -5.659 1.053 -1.421 1.00 0.26 O ATOM 644 CB ILE A 43 -2.916 1.983 -0.346 1.00 0.33 C ATOM 645 CG1 ILE A 43 -2.024 0.909 -0.995 1.00 0.39 C ATOM 646 CG2 ILE A 43 -3.577 1.469 0.937 1.00 0.36 C ATOM 647 CD1 ILE A 43 -2.698 -0.414 -1.361 1.00 0.82 C ATOM 0 H ILE A 43 -5.429 3.216 -0.024 1.00 0.31 H new ATOM 0 HA ILE A 43 -3.267 3.137 -2.072 1.00 0.28 H new ATOM 0 HB ILE A 43 -2.244 2.790 -0.054 1.00 0.33 H new ATOM 0 HG12 ILE A 43 -1.588 1.331 -1.901 1.00 0.39 H new ATOM 0 HG13 ILE A 43 -1.200 0.694 -0.314 1.00 0.39 H new ATOM 0 HG21 ILE A 43 -2.825 0.997 1.570 1.00 0.36 H new ATOM 0 HG22 ILE A 43 -4.030 2.303 1.472 1.00 0.36 H new ATOM 0 HG23 ILE A 43 -4.347 0.740 0.683 1.00 0.36 H new ATOM 0 HD11 ILE A 43 -1.965 -1.084 -1.809 1.00 0.82 H new ATOM 0 HD12 ILE A 43 -3.108 -0.874 -0.462 1.00 0.82 H new ATOM 0 HD13 ILE A 43 -3.502 -0.228 -2.073 1.00 0.82 H new ATOM 659 N THR A 44 -4.769 1.719 -3.389 1.00 0.22 N ATOM 660 CA THR A 44 -5.526 0.802 -4.233 1.00 0.23 C ATOM 661 C THR A 44 -4.653 -0.385 -4.606 1.00 0.23 C ATOM 662 O THR A 44 -3.508 -0.185 -5.000 1.00 0.29 O ATOM 663 CB THR A 44 -6.010 1.536 -5.489 1.00 0.31 C ATOM 664 OG1 THR A 44 -6.615 2.727 -5.052 1.00 0.42 O ATOM 665 CG2 THR A 44 -7.001 0.716 -6.321 1.00 0.44 C ATOM 0 H THR A 44 -4.173 2.358 -3.915 1.00 0.22 H new ATOM 0 HA THR A 44 -6.397 0.436 -3.689 1.00 0.23 H new ATOM 0 HB THR A 44 -5.159 1.722 -6.145 1.00 0.31 H new ATOM 0 HG1 THR A 44 -7.419 2.900 -5.584 1.00 0.42 H new ATOM 0 HG21 THR A 44 -7.305 1.291 -7.196 1.00 0.44 H new ATOM 0 HG22 THR A 44 -6.526 -0.211 -6.643 1.00 0.44 H new ATOM 0 HG23 THR A 44 -7.878 0.483 -5.717 1.00 0.44 H new ATOM 673 N VAL A 45 -5.214 -1.586 -4.503 1.00 0.25 N ATOM 674 CA VAL A 45 -4.675 -2.830 -5.010 1.00 0.29 C ATOM 675 C VAL A 45 -5.713 -3.395 -5.979 1.00 0.30 C ATOM 676 O VAL A 45 -6.920 -3.203 -5.818 1.00 0.31 O ATOM 677 CB VAL A 45 -4.368 -3.763 -3.822 1.00 0.46 C ATOM 678 CG1 VAL A 45 -4.507 -5.253 -4.147 1.00 0.53 C ATOM 679 CG2 VAL A 45 -2.935 -3.503 -3.356 1.00 0.97 C ATOM 0 H VAL A 45 -6.110 -1.718 -4.034 1.00 0.25 H new ATOM 0 HA VAL A 45 -3.735 -2.703 -5.547 1.00 0.29 H new ATOM 0 HB VAL A 45 -5.104 -3.538 -3.050 1.00 0.46 H new ATOM 0 HG11 VAL A 45 -4.274 -5.842 -3.260 1.00 0.53 H new ATOM 0 HG12 VAL A 45 -5.529 -5.462 -4.464 1.00 0.53 H new ATOM 0 HG13 VAL A 45 -3.817 -5.516 -4.949 1.00 0.53 H new ATOM 0 HG21 VAL A 45 -2.702 -4.156 -2.515 1.00 0.97 H new ATOM 0 HG22 VAL A 45 -2.244 -3.705 -4.174 1.00 0.97 H new ATOM 0 HG23 VAL A 45 -2.836 -2.463 -3.046 1.00 0.97 H new ATOM 689 N THR A 46 -5.248 -4.049 -7.037 1.00 0.34 N ATOM 690 CA THR A 46 -6.063 -4.716 -8.028 1.00 0.40 C ATOM 691 C THR A 46 -5.282 -5.913 -8.492 1.00 0.41 C ATOM 692 O THR A 46 -4.075 -5.844 -8.695 1.00 0.62 O ATOM 693 CB THR A 46 -6.412 -3.752 -9.169 1.00 0.51 C ATOM 694 OG1 THR A 46 -7.233 -2.780 -8.585 1.00 0.56 O ATOM 695 CG2 THR A 46 -7.187 -4.396 -10.322 1.00 0.61 C ATOM 0 H THR A 46 -4.250 -4.128 -7.230 1.00 0.34 H new ATOM 0 HA THR A 46 -7.018 -5.043 -7.618 1.00 0.40 H new ATOM 0 HB THR A 46 -5.488 -3.373 -9.605 1.00 0.51 H new ATOM 0 HG1 THR A 46 -7.300 -2.945 -7.621 1.00 0.56 H new ATOM 0 HG21 THR A 46 -7.393 -3.646 -11.086 1.00 0.61 H new ATOM 0 HG22 THR A 46 -6.593 -5.201 -10.755 1.00 0.61 H new ATOM 0 HG23 THR A 46 -8.127 -4.800 -9.947 1.00 0.61 H new ATOM 703 N GLY A 47 -5.962 -7.034 -8.625 1.00 0.51 N ATOM 704 CA GLY A 47 -5.300 -8.234 -9.073 1.00 0.46 C ATOM 705 C GLY A 47 -5.880 -9.435 -8.337 1.00 0.39 C ATOM 706 O GLY A 47 -6.868 -10.007 -8.786 1.00 0.59 O ATOM 0 H GLY A 47 -6.958 -7.136 -8.432 1.00 0.51 H new ATOM 0 HA2 GLY A 47 -5.430 -8.355 -10.148 1.00 0.46 H new ATOM 0 HA3 GLY A 47 -4.228 -8.162 -8.888 1.00 0.46 H new ATOM 710 N GLU A 48 -5.275 -9.770 -7.188 1.00 0.37 N ATOM 711 CA GLU A 48 -5.651 -10.893 -6.331 1.00 0.44 C ATOM 712 C GLU A 48 -4.839 -10.857 -5.020 1.00 0.56 C ATOM 713 O GLU A 48 -4.155 -11.818 -4.676 1.00 0.82 O ATOM 714 CB GLU A 48 -5.462 -12.227 -7.088 1.00 0.60 C ATOM 715 CG GLU A 48 -6.353 -13.344 -6.519 1.00 0.85 C ATOM 716 CD GLU A 48 -6.169 -14.673 -7.248 1.00 1.55 C ATOM 717 OE1 GLU A 48 -5.196 -14.782 -8.025 1.00 2.54 O ATOM 718 OE2 GLU A 48 -7.012 -15.564 -7.008 1.00 2.09 O ATOM 0 H GLU A 48 -4.482 -9.244 -6.821 1.00 0.37 H new ATOM 0 HA GLU A 48 -6.705 -10.810 -6.068 1.00 0.44 H new ATOM 0 HB2 GLU A 48 -5.693 -12.081 -8.143 1.00 0.60 H new ATOM 0 HB3 GLU A 48 -4.417 -12.532 -7.030 1.00 0.60 H new ATOM 0 HG2 GLU A 48 -6.127 -13.480 -5.461 1.00 0.85 H new ATOM 0 HG3 GLU A 48 -7.397 -13.039 -6.585 1.00 0.85 H new ATOM 725 N ALA A 49 -4.884 -9.746 -4.271 1.00 0.43 N ATOM 726 CA ALA A 49 -4.274 -9.669 -2.945 1.00 0.45 C ATOM 727 C ALA A 49 -5.018 -8.663 -2.062 1.00 0.34 C ATOM 728 O ALA A 49 -5.714 -7.795 -2.584 1.00 0.40 O ATOM 729 CB ALA A 49 -2.792 -9.297 -3.069 1.00 0.57 C ATOM 0 H ALA A 49 -5.342 -8.884 -4.568 1.00 0.43 H new ATOM 0 HA ALA A 49 -4.347 -10.647 -2.470 1.00 0.45 H new ATOM 0 HB1 ALA A 49 -2.346 -9.242 -2.076 1.00 0.57 H new ATOM 0 HB2 ALA A 49 -2.275 -10.055 -3.657 1.00 0.57 H new ATOM 0 HB3 ALA A 49 -2.700 -8.329 -3.562 1.00 0.57 H new ATOM 735 N SER A 50 -4.845 -8.783 -0.741 1.00 0.35 N ATOM 736 CA SER A 50 -5.411 -7.902 0.276 1.00 0.36 C ATOM 737 C SER A 50 -4.306 -7.093 0.951 1.00 0.29 C ATOM 738 O SER A 50 -3.124 -7.431 0.843 1.00 0.28 O ATOM 739 CB SER A 50 -6.113 -8.737 1.353 1.00 0.43 C ATOM 740 OG SER A 50 -7.303 -9.313 0.854 1.00 0.60 O ATOM 0 H SER A 50 -4.281 -9.531 -0.338 1.00 0.35 H new ATOM 0 HA SER A 50 -6.120 -7.231 -0.210 1.00 0.36 H new ATOM 0 HB2 SER A 50 -5.443 -9.523 1.702 1.00 0.43 H new ATOM 0 HB3 SER A 50 -6.342 -8.108 2.213 1.00 0.43 H new ATOM 0 HG SER A 50 -7.731 -9.842 1.559 1.00 0.60 H new ATOM 746 N ILE A 51 -4.693 -6.059 1.708 1.00 0.32 N ATOM 747 CA ILE A 51 -3.752 -5.163 2.348 1.00 0.30 C ATOM 748 C ILE A 51 -2.764 -5.880 3.254 1.00 0.28 C ATOM 749 O ILE A 51 -1.654 -5.396 3.378 1.00 0.35 O ATOM 750 CB ILE A 51 -4.458 -4.010 3.081 1.00 0.32 C ATOM 751 CG1 ILE A 51 -3.575 -2.775 3.083 1.00 0.40 C ATOM 752 CG2 ILE A 51 -4.863 -4.359 4.520 1.00 0.36 C ATOM 753 CD1 ILE A 51 -3.506 -2.086 1.711 1.00 1.75 C ATOM 0 H ILE A 51 -5.670 -5.829 1.887 1.00 0.32 H new ATOM 0 HA ILE A 51 -3.164 -4.727 1.540 1.00 0.30 H new ATOM 0 HB ILE A 51 -5.380 -3.816 2.533 1.00 0.32 H new ATOM 0 HG12 ILE A 51 -3.952 -2.067 3.821 1.00 0.40 H new ATOM 0 HG13 ILE A 51 -2.569 -3.055 3.394 1.00 0.40 H new ATOM 0 HG21 ILE A 51 -5.356 -3.501 4.978 1.00 0.36 H new ATOM 0 HG22 ILE A 51 -5.547 -5.207 4.510 1.00 0.36 H new ATOM 0 HG23 ILE A 51 -3.974 -4.617 5.096 1.00 0.36 H new ATOM 0 HD11 ILE A 51 -2.860 -1.210 1.776 1.00 1.75 H new ATOM 0 HD12 ILE A 51 -3.102 -2.781 0.975 1.00 1.75 H new ATOM 0 HD13 ILE A 51 -4.507 -1.777 1.408 1.00 1.75 H new ATOM 765 N GLN A 52 -3.135 -7.006 3.870 1.00 0.30 N ATOM 766 CA GLN A 52 -2.257 -7.823 4.708 1.00 0.32 C ATOM 767 C GLN A 52 -0.799 -7.797 4.221 1.00 0.28 C ATOM 768 O GLN A 52 0.119 -7.458 4.967 1.00 0.30 O ATOM 769 CB GLN A 52 -2.782 -9.267 4.698 1.00 0.41 C ATOM 770 CG GLN A 52 -4.113 -9.444 5.441 1.00 0.58 C ATOM 771 CD GLN A 52 -3.911 -9.605 6.945 1.00 1.52 C ATOM 772 OE1 GLN A 52 -3.798 -10.722 7.437 1.00 2.08 O ATOM 773 NE2 GLN A 52 -3.863 -8.507 7.692 1.00 2.44 N ATOM 0 H GLN A 52 -4.080 -7.383 3.797 1.00 0.30 H new ATOM 0 HA GLN A 52 -2.264 -7.412 5.718 1.00 0.32 H new ATOM 0 HB2 GLN A 52 -2.907 -9.592 3.665 1.00 0.41 H new ATOM 0 HB3 GLN A 52 -2.034 -9.919 5.149 1.00 0.41 H new ATOM 0 HG2 GLN A 52 -4.752 -8.581 5.251 1.00 0.58 H new ATOM 0 HG3 GLN A 52 -4.633 -10.318 5.049 1.00 0.58 H new ATOM 0 HE21 GLN A 52 -3.960 -7.590 7.257 1.00 2.44 H new ATOM 0 HE22 GLN A 52 -3.729 -8.582 8.700 1.00 2.44 H new ATOM 782 N GLN A 53 -0.597 -8.121 2.941 1.00 0.28 N ATOM 783 CA GLN A 53 0.744 -8.128 2.363 1.00 0.33 C ATOM 784 C GLN A 53 1.371 -6.726 2.367 1.00 0.30 C ATOM 785 O GLN A 53 2.524 -6.534 2.759 1.00 0.36 O ATOM 786 CB GLN A 53 0.695 -8.692 0.949 1.00 0.44 C ATOM 787 CG GLN A 53 0.301 -10.173 1.000 1.00 0.68 C ATOM 788 CD GLN A 53 0.956 -10.992 -0.104 1.00 1.13 C ATOM 789 OE1 GLN A 53 2.101 -10.768 -0.480 1.00 2.38 O ATOM 790 NE2 GLN A 53 0.229 -11.973 -0.614 1.00 0.97 N ATOM 0 H GLN A 53 -1.340 -8.380 2.292 1.00 0.28 H new ATOM 0 HA GLN A 53 1.376 -8.766 2.981 1.00 0.33 H new ATOM 0 HB2 GLN A 53 -0.024 -8.134 0.349 1.00 0.44 H new ATOM 0 HB3 GLN A 53 1.667 -8.580 0.468 1.00 0.44 H new ATOM 0 HG2 GLN A 53 0.581 -10.586 1.969 1.00 0.68 H new ATOM 0 HG3 GLN A 53 -0.782 -10.260 0.918 1.00 0.68 H new ATOM 0 HE21 GLN A 53 -0.721 -12.132 -0.278 1.00 0.97 H new ATOM 0 HE22 GLN A 53 0.618 -12.570 -1.343 1.00 0.97 H new ATOM 799 N VAL A 54 0.598 -5.742 1.911 1.00 0.25 N ATOM 800 CA VAL A 54 1.019 -4.353 1.819 1.00 0.24 C ATOM 801 C VAL A 54 1.433 -3.837 3.199 1.00 0.24 C ATOM 802 O VAL A 54 2.463 -3.188 3.335 1.00 0.29 O ATOM 803 CB VAL A 54 -0.113 -3.499 1.220 1.00 0.31 C ATOM 804 CG1 VAL A 54 0.358 -2.051 1.054 1.00 0.38 C ATOM 805 CG2 VAL A 54 -0.639 -4.096 -0.093 1.00 0.38 C ATOM 0 H VAL A 54 -0.358 -5.896 1.589 1.00 0.25 H new ATOM 0 HA VAL A 54 1.883 -4.281 1.159 1.00 0.24 H new ATOM 0 HB VAL A 54 -0.956 -3.501 1.911 1.00 0.31 H new ATOM 0 HG11 VAL A 54 -0.448 -1.453 0.630 1.00 0.38 H new ATOM 0 HG12 VAL A 54 0.638 -1.646 2.026 1.00 0.38 H new ATOM 0 HG13 VAL A 54 1.220 -2.023 0.388 1.00 0.38 H new ATOM 0 HG21 VAL A 54 -1.437 -3.466 -0.485 1.00 0.38 H new ATOM 0 HG22 VAL A 54 0.172 -4.149 -0.819 1.00 0.38 H new ATOM 0 HG23 VAL A 54 -1.026 -5.098 0.092 1.00 0.38 H new ATOM 815 N GLU A 55 0.622 -4.133 4.215 1.00 0.32 N ATOM 816 CA GLU A 55 0.825 -3.799 5.608 1.00 0.36 C ATOM 817 C GLU A 55 2.140 -4.416 6.084 1.00 0.27 C ATOM 818 O GLU A 55 2.999 -3.720 6.625 1.00 0.24 O ATOM 819 CB GLU A 55 -0.365 -4.343 6.411 1.00 0.49 C ATOM 820 CG GLU A 55 -0.450 -3.698 7.796 1.00 0.60 C ATOM 821 CD GLU A 55 -0.923 -4.703 8.836 1.00 1.59 C ATOM 822 OE1 GLU A 55 -1.996 -5.300 8.595 1.00 2.31 O ATOM 823 OE2 GLU A 55 -0.188 -4.879 9.830 1.00 2.66 O ATOM 0 H GLU A 55 -0.248 -4.645 4.068 1.00 0.32 H new ATOM 0 HA GLU A 55 0.885 -2.720 5.748 1.00 0.36 H new ATOM 0 HB2 GLU A 55 -1.289 -4.157 5.865 1.00 0.49 H new ATOM 0 HB3 GLU A 55 -0.270 -5.424 6.517 1.00 0.49 H new ATOM 0 HG2 GLU A 55 0.527 -3.308 8.080 1.00 0.60 H new ATOM 0 HG3 GLU A 55 -1.135 -2.851 7.765 1.00 0.60 H new ATOM 830 N GLN A 56 2.311 -5.723 5.848 1.00 0.29 N ATOM 831 CA GLN A 56 3.525 -6.433 6.216 1.00 0.33 C ATOM 832 C GLN A 56 4.754 -5.728 5.637 1.00 0.32 C ATOM 833 O GLN A 56 5.736 -5.527 6.344 1.00 0.38 O ATOM 834 CB GLN A 56 3.429 -7.901 5.781 1.00 0.42 C ATOM 835 CG GLN A 56 4.595 -8.717 6.350 1.00 0.48 C ATOM 836 CD GLN A 56 4.427 -10.212 6.097 1.00 1.90 C ATOM 837 OE1 GLN A 56 3.783 -10.627 5.139 1.00 3.07 O ATOM 838 NE2 GLN A 56 5.003 -11.045 6.961 1.00 2.66 N ATOM 0 H GLN A 56 1.609 -6.310 5.397 1.00 0.29 H new ATOM 0 HA GLN A 56 3.637 -6.424 7.300 1.00 0.33 H new ATOM 0 HB2 GLN A 56 2.484 -8.324 6.121 1.00 0.42 H new ATOM 0 HB3 GLN A 56 3.433 -7.963 4.693 1.00 0.42 H new ATOM 0 HG2 GLN A 56 5.528 -8.377 5.901 1.00 0.48 H new ATOM 0 HG3 GLN A 56 4.673 -8.538 7.422 1.00 0.48 H new ATOM 0 HE21 GLN A 56 5.533 -10.675 7.750 1.00 2.66 H new ATOM 0 HE22 GLN A 56 4.914 -12.053 6.834 1.00 2.66 H new ATOM 847 N ALA A 57 4.694 -5.313 4.370 1.00 0.32 N ATOM 848 CA ALA A 57 5.710 -4.450 3.788 1.00 0.37 C ATOM 849 C ALA A 57 5.828 -3.142 4.589 1.00 0.34 C ATOM 850 O ALA A 57 6.906 -2.777 5.057 1.00 0.44 O ATOM 851 CB ALA A 57 5.374 -4.201 2.311 1.00 0.42 C ATOM 0 H ALA A 57 3.944 -5.566 3.727 1.00 0.32 H new ATOM 0 HA ALA A 57 6.685 -4.936 3.836 1.00 0.37 H new ATOM 0 HB1 ALA A 57 6.132 -3.555 1.869 1.00 0.42 H new ATOM 0 HB2 ALA A 57 5.352 -5.151 1.778 1.00 0.42 H new ATOM 0 HB3 ALA A 57 4.399 -3.720 2.236 1.00 0.42 H new ATOM 857 N GLY A 58 4.703 -2.442 4.751 1.00 0.24 N ATOM 858 CA GLY A 58 4.562 -1.159 5.412 1.00 0.26 C ATOM 859 C GLY A 58 5.097 -1.132 6.836 1.00 0.35 C ATOM 860 O GLY A 58 5.375 -0.051 7.356 1.00 0.39 O ATOM 0 H GLY A 58 3.811 -2.787 4.397 1.00 0.24 H new ATOM 0 HA2 GLY A 58 5.082 -0.401 4.826 1.00 0.26 H new ATOM 0 HA3 GLY A 58 3.507 -0.884 5.426 1.00 0.26 H new ATOM 864 N ALA A 59 5.301 -2.300 7.450 1.00 0.44 N ATOM 865 CA ALA A 59 6.138 -2.456 8.629 1.00 0.45 C ATOM 866 C ALA A 59 7.397 -1.583 8.557 1.00 0.51 C ATOM 867 O ALA A 59 7.800 -1.047 9.584 1.00 0.70 O ATOM 868 CB ALA A 59 6.520 -3.923 8.823 1.00 0.48 C ATOM 0 H ALA A 59 4.880 -3.173 7.133 1.00 0.44 H new ATOM 0 HA ALA A 59 5.556 -2.123 9.488 1.00 0.45 H new ATOM 0 HB1 ALA A 59 7.146 -4.022 9.710 1.00 0.48 H new ATOM 0 HB2 ALA A 59 5.617 -4.521 8.948 1.00 0.48 H new ATOM 0 HB3 ALA A 59 7.069 -4.274 7.950 1.00 0.48 H new ATOM 874 N PHE A 60 7.998 -1.392 7.374 1.00 0.40 N ATOM 875 CA PHE A 60 9.182 -0.543 7.243 1.00 0.41 C ATOM 876 C PHE A 60 8.987 0.882 7.795 1.00 0.49 C ATOM 877 O PHE A 60 9.959 1.470 8.263 1.00 0.62 O ATOM 878 CB PHE A 60 9.747 -0.557 5.811 1.00 0.39 C ATOM 879 CG PHE A 60 9.023 0.282 4.768 1.00 0.38 C ATOM 880 CD1 PHE A 60 9.214 1.676 4.730 1.00 1.92 C ATOM 881 CD2 PHE A 60 8.295 -0.336 3.735 1.00 1.85 C ATOM 882 CE1 PHE A 60 8.585 2.451 3.741 1.00 1.98 C ATOM 883 CE2 PHE A 60 7.646 0.439 2.759 1.00 1.86 C ATOM 884 CZ PHE A 60 7.766 1.837 2.780 1.00 0.62 C ATOM 0 H PHE A 60 7.683 -1.813 6.500 1.00 0.40 H new ATOM 0 HA PHE A 60 9.940 -0.990 7.886 1.00 0.41 H new ATOM 0 HB2 PHE A 60 10.783 -0.222 5.854 1.00 0.39 H new ATOM 0 HB3 PHE A 60 9.760 -1.590 5.463 1.00 0.39 H new ATOM 0 HD1 PHE A 60 9.847 2.152 5.464 1.00 1.92 H new ATOM 0 HD2 PHE A 60 8.235 -1.413 3.692 1.00 1.85 H new ATOM 0 HE1 PHE A 60 8.732 3.521 3.720 1.00 1.98 H new ATOM 0 HE2 PHE A 60 7.055 -0.041 1.993 1.00 1.86 H new ATOM 0 HZ PHE A 60 7.231 2.438 2.060 1.00 0.62 H new ATOM 894 N GLU A 61 7.766 1.432 7.727 1.00 0.50 N ATOM 895 CA GLU A 61 7.401 2.740 8.283 1.00 0.61 C ATOM 896 C GLU A 61 6.245 2.632 9.297 1.00 0.64 C ATOM 897 O GLU A 61 5.766 3.649 9.791 1.00 0.94 O ATOM 898 CB GLU A 61 7.053 3.699 7.130 1.00 0.66 C ATOM 899 CG GLU A 61 8.272 4.461 6.589 1.00 1.30 C ATOM 900 CD GLU A 61 8.414 5.851 7.195 1.00 1.10 C ATOM 901 OE1 GLU A 61 8.411 5.941 8.439 1.00 2.12 O ATOM 902 OE2 GLU A 61 8.519 6.801 6.385 1.00 2.25 O ATOM 0 H GLU A 61 6.983 0.964 7.270 1.00 0.50 H new ATOM 0 HA GLU A 61 8.254 3.137 8.834 1.00 0.61 H new ATOM 0 HB2 GLU A 61 6.598 3.131 6.318 1.00 0.66 H new ATOM 0 HB3 GLU A 61 6.308 4.416 7.475 1.00 0.66 H new ATOM 0 HG2 GLU A 61 9.175 3.886 6.794 1.00 1.30 H new ATOM 0 HG3 GLU A 61 8.189 4.548 5.506 1.00 1.30 H new ATOM 909 N HIS A 62 5.784 1.416 9.613 1.00 0.44 N ATOM 910 CA HIS A 62 4.698 1.157 10.558 1.00 0.51 C ATOM 911 C HIS A 62 3.412 1.865 10.111 1.00 0.50 C ATOM 912 O HIS A 62 2.804 2.614 10.875 1.00 0.61 O ATOM 913 CB HIS A 62 5.099 1.538 11.997 1.00 0.70 C ATOM 914 CG HIS A 62 6.227 0.737 12.603 1.00 0.59 C ATOM 915 ND1 HIS A 62 6.893 -0.321 12.030 1.00 0.61 N ATOM 916 CD2 HIS A 62 6.719 0.883 13.874 1.00 0.86 C ATOM 917 CE1 HIS A 62 7.760 -0.802 12.935 1.00 0.96 C ATOM 918 NE2 HIS A 62 7.690 -0.102 14.078 1.00 1.18 N ATOM 0 H HIS A 62 6.168 0.564 9.206 1.00 0.44 H new ATOM 0 HA HIS A 62 4.499 0.085 10.563 1.00 0.51 H new ATOM 0 HB2 HIS A 62 5.381 2.591 12.008 1.00 0.70 H new ATOM 0 HB3 HIS A 62 4.222 1.436 12.637 1.00 0.70 H new ATOM 0 HD1 HIS A 62 6.753 -0.677 11.085 1.00 0.61 H new ATOM 0 HD2 HIS A 62 6.411 1.628 14.592 1.00 0.86 H new ATOM 0 HE1 HIS A 62 8.423 -1.638 12.766 1.00 0.96 H new ATOM 926 N LEU A 63 2.980 1.622 8.868 1.00 0.43 N ATOM 927 CA LEU A 63 1.756 2.242 8.363 1.00 0.47 C ATOM 928 C LEU A 63 0.515 1.687 9.064 1.00 0.42 C ATOM 929 O LEU A 63 0.559 0.605 9.645 1.00 0.51 O ATOM 930 CB LEU A 63 1.663 2.080 6.841 1.00 0.53 C ATOM 931 CG LEU A 63 2.401 3.185 6.085 1.00 0.67 C ATOM 932 CD1 LEU A 63 1.763 4.547 6.361 1.00 1.69 C ATOM 933 CD2 LEU A 63 3.900 3.230 6.383 1.00 1.06 C ATOM 0 H LEU A 63 3.454 1.009 8.204 1.00 0.43 H new ATOM 0 HA LEU A 63 1.798 3.308 8.588 1.00 0.47 H new ATOM 0 HB2 LEU A 63 2.076 1.112 6.557 1.00 0.53 H new ATOM 0 HB3 LEU A 63 0.615 2.079 6.543 1.00 0.53 H new ATOM 0 HG LEU A 63 2.303 2.945 5.026 1.00 0.67 H new ATOM 0 HD11 LEU A 63 2.303 5.319 5.814 1.00 1.69 H new ATOM 0 HD12 LEU A 63 0.722 4.534 6.037 1.00 1.69 H new ATOM 0 HD13 LEU A 63 1.808 4.760 7.429 1.00 1.69 H new ATOM 0 HD21 LEU A 63 4.360 4.037 5.813 1.00 1.06 H new ATOM 0 HD22 LEU A 63 4.054 3.404 7.448 1.00 1.06 H new ATOM 0 HD23 LEU A 63 4.356 2.281 6.101 1.00 1.06 H new ATOM 945 N LYS A 64 -0.599 2.435 9.010 1.00 0.42 N ATOM 946 CA LYS A 64 -1.809 2.122 9.763 1.00 0.45 C ATOM 947 C LYS A 64 -3.011 2.110 8.820 1.00 0.41 C ATOM 948 O LYS A 64 -3.896 2.956 8.901 1.00 0.98 O ATOM 949 CB LYS A 64 -1.944 3.034 11.001 1.00 0.72 C ATOM 950 CG LYS A 64 -1.558 4.513 10.834 1.00 0.89 C ATOM 951 CD LYS A 64 -2.750 5.436 10.555 1.00 1.72 C ATOM 952 CE LYS A 64 -3.317 6.084 11.825 1.00 2.51 C ATOM 953 NZ LYS A 64 -3.914 5.083 12.730 1.00 3.65 N ATOM 0 H LYS A 64 -0.679 3.276 8.438 1.00 0.42 H new ATOM 0 HA LYS A 64 -1.752 1.117 10.181 1.00 0.45 H new ATOM 0 HB2 LYS A 64 -2.979 2.992 11.339 1.00 0.72 H new ATOM 0 HB3 LYS A 64 -1.331 2.613 11.798 1.00 0.72 H new ATOM 0 HG2 LYS A 64 -1.052 4.851 11.739 1.00 0.89 H new ATOM 0 HG3 LYS A 64 -0.842 4.602 10.017 1.00 0.89 H new ATOM 0 HD2 LYS A 64 -2.442 6.218 9.861 1.00 1.72 H new ATOM 0 HD3 LYS A 64 -3.537 4.865 10.063 1.00 1.72 H new ATOM 0 HE2 LYS A 64 -2.523 6.618 12.347 1.00 2.51 H new ATOM 0 HE3 LYS A 64 -4.071 6.822 11.551 1.00 2.51 H new ATOM 0 HZ1 LYS A 64 -4.286 5.559 13.577 1.00 3.65 H new ATOM 0 HZ2 LYS A 64 -4.689 4.591 12.241 1.00 3.65 H new ATOM 0 HZ3 LYS A 64 -3.189 4.393 13.011 1.00 3.65 H new ATOM 967 N ILE A 65 -3.032 1.137 7.911 1.00 0.31 N ATOM 968 CA ILE A 65 -4.026 1.088 6.846 1.00 0.26 C ATOM 969 C ILE A 65 -5.329 0.484 7.377 1.00 0.38 C ATOM 970 O ILE A 65 -5.286 -0.458 8.167 1.00 0.68 O ATOM 971 CB ILE A 65 -3.527 0.315 5.607 1.00 0.27 C ATOM 972 CG1 ILE A 65 -1.999 0.361 5.465 1.00 0.34 C ATOM 973 CG2 ILE A 65 -4.285 0.804 4.369 1.00 0.31 C ATOM 974 CD1 ILE A 65 -1.460 -0.087 4.113 1.00 0.55 C ATOM 0 H ILE A 65 -2.364 0.366 7.893 1.00 0.31 H new ATOM 0 HA ILE A 65 -4.209 2.112 6.520 1.00 0.26 H new ATOM 0 HB ILE A 65 -3.748 -0.745 5.729 1.00 0.27 H new ATOM 0 HG12 ILE A 65 -1.663 1.381 5.652 1.00 0.34 H new ATOM 0 HG13 ILE A 65 -1.559 -0.267 6.240 1.00 0.34 H new ATOM 0 HG21 ILE A 65 -3.936 0.261 3.491 1.00 0.31 H new ATOM 0 HG22 ILE A 65 -5.352 0.629 4.503 1.00 0.31 H new ATOM 0 HG23 ILE A 65 -4.107 1.870 4.231 1.00 0.31 H new ATOM 0 HD11 ILE A 65 -0.372 -0.018 4.114 1.00 0.55 H new ATOM 0 HD12 ILE A 65 -1.758 -1.119 3.926 1.00 0.55 H new ATOM 0 HD13 ILE A 65 -1.864 0.555 3.330 1.00 0.55 H new ATOM 986 N ILE A 66 -6.480 1.027 6.964 1.00 0.28 N ATOM 987 CA ILE A 66 -7.798 0.616 7.440 1.00 0.36 C ATOM 988 C ILE A 66 -8.692 0.303 6.227 1.00 0.38 C ATOM 989 O ILE A 66 -8.733 1.106 5.290 1.00 0.35 O ATOM 990 CB ILE A 66 -8.395 1.731 8.327 1.00 0.44 C ATOM 991 CG1 ILE A 66 -7.476 2.002 9.538 1.00 0.55 C ATOM 992 CG2 ILE A 66 -9.802 1.351 8.815 1.00 0.55 C ATOM 993 CD1 ILE A 66 -7.910 3.208 10.376 1.00 1.23 C ATOM 0 H ILE A 66 -6.518 1.779 6.276 1.00 0.28 H new ATOM 0 HA ILE A 66 -7.725 -0.285 8.048 1.00 0.36 H new ATOM 0 HB ILE A 66 -8.470 2.637 7.725 1.00 0.44 H new ATOM 0 HG12 ILE A 66 -7.455 1.117 10.173 1.00 0.55 H new ATOM 0 HG13 ILE A 66 -6.458 2.164 9.183 1.00 0.55 H new ATOM 0 HG21 ILE A 66 -10.200 2.152 9.437 1.00 0.55 H new ATOM 0 HG22 ILE A 66 -10.456 1.199 7.956 1.00 0.55 H new ATOM 0 HG23 ILE A 66 -9.749 0.431 9.398 1.00 0.55 H new ATOM 0 HD11 ILE A 66 -7.220 3.339 11.209 1.00 1.23 H new ATOM 0 HD12 ILE A 66 -7.904 4.104 9.755 1.00 1.23 H new ATOM 0 HD13 ILE A 66 -8.916 3.040 10.761 1.00 1.23 H new ATOM 1005 N PRO A 67 -9.407 -0.837 6.213 1.00 0.49 N ATOM 1006 CA PRO A 67 -10.373 -1.158 5.171 1.00 0.58 C ATOM 1007 C PRO A 67 -11.616 -0.279 5.320 1.00 0.62 C ATOM 1008 O PRO A 67 -12.438 -0.504 6.206 1.00 0.88 O ATOM 1009 CB PRO A 67 -10.694 -2.645 5.354 1.00 0.73 C ATOM 1010 CG PRO A 67 -10.471 -2.883 6.847 1.00 0.72 C ATOM 1011 CD PRO A 67 -9.340 -1.914 7.194 1.00 0.59 C ATOM 0 HA PRO A 67 -9.987 -0.969 4.169 1.00 0.58 H new ATOM 0 HB2 PRO A 67 -11.719 -2.872 5.061 1.00 0.73 H new ATOM 0 HB3 PRO A 67 -10.042 -3.273 4.747 1.00 0.73 H new ATOM 0 HG2 PRO A 67 -11.371 -2.675 7.426 1.00 0.72 H new ATOM 0 HG3 PRO A 67 -10.192 -3.917 7.052 1.00 0.72 H new ATOM 0 HD2 PRO A 67 -9.457 -1.526 8.206 1.00 0.59 H new ATOM 0 HD3 PRO A 67 -8.373 -2.415 7.155 1.00 0.59 H new ATOM 1019 N GLU A 68 -11.757 0.722 4.447 1.00 0.58 N ATOM 1020 CA GLU A 68 -12.906 1.620 4.425 1.00 0.67 C ATOM 1021 C GLU A 68 -14.210 0.839 4.224 1.00 1.08 C ATOM 1022 O GLU A 68 -15.214 1.110 4.883 1.00 2.56 O ATOM 1023 CB GLU A 68 -12.706 2.676 3.327 1.00 0.92 C ATOM 1024 CG GLU A 68 -11.416 3.470 3.571 1.00 2.16 C ATOM 1025 CD GLU A 68 -11.248 4.634 2.602 1.00 2.67 C ATOM 1026 OE1 GLU A 68 -10.858 4.356 1.448 1.00 3.36 O ATOM 1027 OE2 GLU A 68 -11.484 5.781 3.041 1.00 3.06 O ATOM 0 H GLU A 68 -11.065 0.931 3.728 1.00 0.58 H new ATOM 0 HA GLU A 68 -12.984 2.127 5.387 1.00 0.67 H new ATOM 0 HB2 GLU A 68 -12.662 2.191 2.352 1.00 0.92 H new ATOM 0 HB3 GLU A 68 -13.559 3.354 3.307 1.00 0.92 H new ATOM 0 HG2 GLU A 68 -11.416 3.850 4.592 1.00 2.16 H new ATOM 0 HG3 GLU A 68 -10.560 2.801 3.480 1.00 2.16 H new