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 Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.0968 USER MOD Single : A 7 TYR OH : rot 180:sc= 0.0634 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 CYS SG : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 103:sc= 0.0825 USER MOD Single : A 16 ASN : amide:sc= -0.0749 K(o=-0.075,f=-1.4!) USER MOD Single : A 17 CYS SG : rot -173:sc= 0.598 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN :FLIP amide:sc= -0.584 F(o=-4!,f=-0.58) USER MOD Single : A 26 LYS NZ :NH3+ -158:sc= 1.22 (180deg=0.864) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=-0.063) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 165:sc= 1.13 (180deg=0.82) USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.0363 USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.0583 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 GLN : amide:sc= -0.108 X(o=-0.11,f=-0.11) USER MOD Single : A 53 GLN :FLIP amide:sc= -0.0493 F(o=-0.67,f=-0.049) USER MOD Single : A 56 GLN : amide:sc= -0.974 X(o=-0.97,f=-1) USER MOD Single : A 62 HIS : no HE2:sc= 0.399 K(o=0.4,f=-3.1!) USER MOD Single : A 64 LYS NZ :NH3+ 162:sc= 1.3 (180deg=1.28) USER MOD ----------------------------------------------------------------- ATOM 45 N LYS A 4 -10.968 -4.895 -7.723 1.00 1.20 N ATOM 46 CA LYS A 4 -10.050 -3.942 -7.118 1.00 0.75 C ATOM 47 C LYS A 4 -10.477 -3.675 -5.677 1.00 0.50 C ATOM 48 O LYS A 4 -11.626 -3.915 -5.309 1.00 0.51 O ATOM 49 CB LYS A 4 -9.977 -2.664 -7.965 1.00 1.05 C ATOM 50 CG LYS A 4 -11.269 -1.829 -7.955 1.00 1.66 C ATOM 51 CD LYS A 4 -11.064 -0.535 -7.153 1.00 3.06 C ATOM 52 CE LYS A 4 -12.355 0.296 -7.133 1.00 3.52 C ATOM 53 NZ LYS A 4 -12.151 1.617 -6.505 1.00 5.13 N ATOM 0 HA LYS A 4 -9.041 -4.354 -7.090 1.00 0.75 H new ATOM 0 HB2 LYS A 4 -9.155 -2.047 -7.602 1.00 1.05 H new ATOM 0 HB3 LYS A 4 -9.741 -2.936 -8.994 1.00 1.05 H new ATOM 0 HG2 LYS A 4 -11.562 -1.588 -8.977 1.00 1.66 H new ATOM 0 HG3 LYS A 4 -12.082 -2.410 -7.519 1.00 1.66 H new ATOM 0 HD2 LYS A 4 -10.764 -0.776 -6.133 1.00 3.06 H new ATOM 0 HD3 LYS A 4 -10.256 0.049 -7.594 1.00 3.06 H new ATOM 0 HE2 LYS A 4 -12.716 0.431 -8.153 1.00 3.52 H new ATOM 0 HE3 LYS A 4 -13.128 -0.248 -6.591 1.00 3.52 H new ATOM 0 HZ1 LYS A 4 -13.046 2.146 -6.511 1.00 5.13 H new ATOM 0 HZ2 LYS A 4 -11.831 1.489 -5.524 1.00 5.13 H new ATOM 0 HZ3 LYS A 4 -11.432 2.147 -7.037 1.00 5.13 H new ATOM 67 N THR A 5 -9.580 -3.158 -4.841 1.00 0.38 N ATOM 68 CA THR A 5 -9.904 -2.825 -3.463 1.00 0.37 C ATOM 69 C THR A 5 -9.038 -1.663 -3.100 1.00 0.34 C ATOM 70 O THR A 5 -7.920 -1.566 -3.600 1.00 0.32 O ATOM 71 CB THR A 5 -9.641 -4.010 -2.524 1.00 0.61 C ATOM 72 OG1 THR A 5 -10.445 -5.035 -3.011 1.00 0.78 O ATOM 73 CG2 THR A 5 -10.091 -3.744 -1.084 1.00 0.81 C ATOM 0 H THR A 5 -8.614 -2.960 -5.101 1.00 0.38 H new ATOM 0 HA THR A 5 -10.962 -2.582 -3.362 1.00 0.37 H new ATOM 0 HB THR A 5 -8.572 -4.224 -2.501 1.00 0.61 H new ATOM 0 HG1 THR A 5 -10.328 -5.834 -2.456 1.00 0.78 H new ATOM 0 HG21 THR A 5 -9.878 -4.618 -0.469 1.00 0.81 H new ATOM 0 HG22 THR A 5 -9.553 -2.883 -0.688 1.00 0.81 H new ATOM 0 HG23 THR A 5 -11.162 -3.541 -1.069 1.00 0.81 H new ATOM 81 N VAL A 6 -9.560 -0.777 -2.262 1.00 0.44 N ATOM 82 CA VAL A 6 -8.806 0.350 -1.807 1.00 0.36 C ATOM 83 C VAL A 6 -9.012 0.573 -0.318 1.00 0.34 C ATOM 84 O VAL A 6 -10.108 0.366 0.198 1.00 0.44 O ATOM 85 CB VAL A 6 -9.101 1.547 -2.720 1.00 0.43 C ATOM 86 CG1 VAL A 6 -10.588 1.796 -2.980 1.00 0.55 C ATOM 87 CG2 VAL A 6 -8.465 2.855 -2.244 1.00 0.40 C ATOM 0 H VAL A 6 -10.508 -0.831 -1.890 1.00 0.44 H new ATOM 0 HA VAL A 6 -7.733 0.176 -1.891 1.00 0.36 H new ATOM 0 HB VAL A 6 -8.637 1.245 -3.659 1.00 0.43 H new ATOM 0 HG11 VAL A 6 -10.703 2.660 -3.634 1.00 0.55 H new ATOM 0 HG12 VAL A 6 -11.026 0.919 -3.457 1.00 0.55 H new ATOM 0 HG13 VAL A 6 -11.096 1.987 -2.035 1.00 0.55 H new ATOM 0 HG21 VAL A 6 -8.717 3.656 -2.939 1.00 0.40 H new ATOM 0 HG22 VAL A 6 -8.842 3.103 -1.252 1.00 0.40 H new ATOM 0 HG23 VAL A 6 -7.382 2.739 -2.202 1.00 0.40 H new ATOM 97 N TYR A 7 -7.918 0.923 0.361 1.00 0.25 N ATOM 98 CA TYR A 7 -7.843 1.042 1.806 1.00 0.23 C ATOM 99 C TYR A 7 -7.249 2.407 2.134 1.00 0.22 C ATOM 100 O TYR A 7 -6.433 2.917 1.364 1.00 0.28 O ATOM 101 CB TYR A 7 -6.931 -0.047 2.372 1.00 0.25 C ATOM 102 CG TYR A 7 -7.259 -1.487 2.028 1.00 0.41 C ATOM 103 CD1 TYR A 7 -6.966 -1.997 0.747 1.00 1.55 C ATOM 104 CD2 TYR A 7 -7.608 -2.376 3.061 1.00 1.96 C ATOM 105 CE1 TYR A 7 -7.131 -3.368 0.484 1.00 1.53 C ATOM 106 CE2 TYR A 7 -7.828 -3.732 2.783 1.00 2.07 C ATOM 107 CZ TYR A 7 -7.622 -4.219 1.487 1.00 0.73 C ATOM 108 OH TYR A 7 -7.623 -5.562 1.282 1.00 0.91 O ATOM 0 H TYR A 7 -7.034 1.137 -0.101 1.00 0.25 H new ATOM 0 HA TYR A 7 -8.836 0.934 2.242 1.00 0.23 H new ATOM 0 HB2 TYR A 7 -5.915 0.156 2.033 1.00 0.25 H new ATOM 0 HB3 TYR A 7 -6.930 0.047 3.458 1.00 0.25 H new ATOM 0 HD1 TYR A 7 -6.615 -1.335 -0.031 1.00 1.55 H new ATOM 0 HD2 TYR A 7 -7.707 -2.012 4.073 1.00 1.96 H new ATOM 0 HE1 TYR A 7 -6.880 -3.766 -0.488 1.00 1.53 H new ATOM 0 HE2 TYR A 7 -8.156 -4.399 3.567 1.00 2.07 H new ATOM 0 HH TYR A 7 -7.993 -6.013 2.070 1.00 0.91 H new ATOM 118 N ARG A 8 -7.638 3.001 3.262 1.00 0.21 N ATOM 119 CA ARG A 8 -7.147 4.298 3.672 1.00 0.23 C ATOM 120 C ARG A 8 -5.868 4.107 4.478 1.00 0.18 C ATOM 121 O ARG A 8 -5.885 3.395 5.477 1.00 0.29 O ATOM 122 CB ARG A 8 -8.225 4.998 4.503 1.00 0.36 C ATOM 123 CG ARG A 8 -8.054 6.508 4.364 1.00 1.36 C ATOM 124 CD ARG A 8 -9.005 7.270 5.288 1.00 1.61 C ATOM 125 NE ARG A 8 -10.404 6.940 4.978 1.00 2.01 N ATOM 126 CZ ARG A 8 -11.466 7.099 5.775 1.00 3.06 C ATOM 127 NH1 ARG A 8 -11.332 7.673 6.976 1.00 3.54 N ATOM 128 NH2 ARG A 8 -12.649 6.673 5.333 1.00 4.32 N ATOM 0 H ARG A 8 -8.305 2.587 3.913 1.00 0.21 H new ATOM 0 HA ARG A 8 -6.922 4.919 2.805 1.00 0.23 H new ATOM 0 HB2 ARG A 8 -9.216 4.698 4.164 1.00 0.36 H new ATOM 0 HB3 ARG A 8 -8.144 4.704 5.550 1.00 0.36 H new ATOM 0 HG2 ARG A 8 -7.024 6.781 4.596 1.00 1.36 H new ATOM 0 HG3 ARG A 8 -8.237 6.802 3.330 1.00 1.36 H new ATOM 0 HD2 ARG A 8 -8.789 7.021 6.327 1.00 1.61 H new ATOM 0 HD3 ARG A 8 -8.846 8.343 5.178 1.00 1.61 H new ATOM 0 HE ARG A 8 -10.584 6.547 4.054 1.00 2.01 H new ATOM 0 HH11 ARG A 8 -10.415 7.993 7.289 1.00 3.54 H new ATOM 0 HH12 ARG A 8 -12.146 7.791 7.579 1.00 3.54 H new ATOM 0 HH21 ARG A 8 -12.724 6.241 4.412 1.00 4.32 H new ATOM 0 HH22 ARG A 8 -13.479 6.779 5.916 1.00 4.32 H new ATOM 142 N VAL A 9 -4.771 4.725 4.042 1.00 0.26 N ATOM 143 CA VAL A 9 -3.479 4.675 4.710 1.00 0.29 C ATOM 144 C VAL A 9 -3.195 6.047 5.307 1.00 0.34 C ATOM 145 O VAL A 9 -3.450 7.058 4.654 1.00 0.44 O ATOM 146 CB VAL A 9 -2.373 4.230 3.735 1.00 0.36 C ATOM 147 CG1 VAL A 9 -2.473 4.910 2.362 1.00 0.43 C ATOM 148 CG2 VAL A 9 -0.992 4.494 4.348 1.00 0.50 C ATOM 0 H VAL A 9 -4.760 5.288 3.192 1.00 0.26 H new ATOM 0 HA VAL A 9 -3.498 3.936 5.511 1.00 0.29 H new ATOM 0 HB VAL A 9 -2.511 3.161 3.571 1.00 0.36 H new ATOM 0 HG11 VAL A 9 -1.666 4.555 1.721 1.00 0.43 H new ATOM 0 HG12 VAL A 9 -3.433 4.668 1.905 1.00 0.43 H new ATOM 0 HG13 VAL A 9 -2.391 5.990 2.484 1.00 0.43 H new ATOM 0 HG21 VAL A 9 -0.217 4.176 3.650 1.00 0.50 H new ATOM 0 HG22 VAL A 9 -0.882 5.559 4.551 1.00 0.50 H new ATOM 0 HG23 VAL A 9 -0.894 3.935 5.279 1.00 0.50 H new ATOM 158 N ASP A 10 -2.628 6.059 6.518 1.00 0.37 N ATOM 159 CA ASP A 10 -2.223 7.272 7.204 1.00 0.41 C ATOM 160 C ASP A 10 -0.877 7.008 7.865 1.00 0.46 C ATOM 161 O ASP A 10 -0.527 5.853 8.116 1.00 0.48 O ATOM 162 CB ASP A 10 -3.281 7.667 8.243 1.00 0.50 C ATOM 163 CG ASP A 10 -4.355 8.557 7.632 1.00 1.32 C ATOM 164 OD1 ASP A 10 -3.990 9.697 7.270 1.00 1.69 O ATOM 165 OD2 ASP A 10 -5.513 8.092 7.548 1.00 2.74 O ATOM 0 H ASP A 10 -2.438 5.209 7.050 1.00 0.37 H new ATOM 0 HA ASP A 10 -2.130 8.100 6.501 1.00 0.41 H new ATOM 0 HB2 ASP A 10 -3.742 6.769 8.655 1.00 0.50 H new ATOM 0 HB3 ASP A 10 -2.802 8.189 9.072 1.00 0.50 H new ATOM 170 N GLY A 11 -0.130 8.079 8.140 1.00 0.62 N ATOM 171 CA GLY A 11 1.173 8.042 8.785 1.00 0.78 C ATOM 172 C GLY A 11 2.236 8.666 7.885 1.00 0.93 C ATOM 173 O GLY A 11 2.661 9.793 8.124 1.00 1.66 O ATOM 0 H GLY A 11 -0.431 9.026 7.910 1.00 0.62 H new ATOM 0 HA2 GLY A 11 1.131 8.578 9.733 1.00 0.78 H new ATOM 0 HA3 GLY A 11 1.442 7.011 9.014 1.00 0.78 H new ATOM 177 N LEU A 12 2.688 7.926 6.867 1.00 0.87 N ATOM 178 CA LEU A 12 3.777 8.376 6.008 1.00 0.93 C ATOM 179 C LEU A 12 3.303 9.438 5.011 1.00 1.29 C ATOM 180 O LEU A 12 2.117 9.756 4.924 1.00 1.50 O ATOM 181 CB LEU A 12 4.475 7.182 5.329 1.00 1.05 C ATOM 182 CG LEU A 12 3.671 6.482 4.219 1.00 1.47 C ATOM 183 CD1 LEU A 12 3.641 7.240 2.890 1.00 2.46 C ATOM 184 CD2 LEU A 12 4.305 5.129 3.911 1.00 2.63 C ATOM 0 H LEU A 12 2.312 7.010 6.621 1.00 0.87 H new ATOM 0 HA LEU A 12 4.527 8.861 6.633 1.00 0.93 H new ATOM 0 HB2 LEU A 12 5.418 7.529 4.906 1.00 1.05 H new ATOM 0 HB3 LEU A 12 4.721 6.445 6.094 1.00 1.05 H new ATOM 0 HG LEU A 12 2.654 6.412 4.606 1.00 1.47 H new ATOM 0 HD11 LEU A 12 3.054 6.678 2.164 1.00 2.46 H new ATOM 0 HD12 LEU A 12 3.189 8.221 3.041 1.00 2.46 H new ATOM 0 HD13 LEU A 12 4.658 7.362 2.518 1.00 2.46 H new ATOM 0 HD21 LEU A 12 3.737 4.631 3.125 1.00 2.63 H new ATOM 0 HD22 LEU A 12 5.333 5.276 3.579 1.00 2.63 H new ATOM 0 HD23 LEU A 12 4.299 4.511 4.809 1.00 2.63 H new ATOM 196 N SER A 13 4.244 9.948 4.212 1.00 1.64 N ATOM 197 CA SER A 13 3.973 10.885 3.128 1.00 2.20 C ATOM 198 C SER A 13 5.149 10.918 2.143 1.00 2.18 C ATOM 199 O SER A 13 4.954 10.910 0.931 1.00 4.03 O ATOM 200 CB SER A 13 3.675 12.275 3.712 1.00 2.75 C ATOM 201 OG SER A 13 3.284 13.167 2.690 1.00 4.29 O ATOM 0 H SER A 13 5.233 9.714 4.305 1.00 1.64 H new ATOM 0 HA SER A 13 3.095 10.557 2.571 1.00 2.20 H new ATOM 0 HB2 SER A 13 2.885 12.200 4.459 1.00 2.75 H new ATOM 0 HB3 SER A 13 4.559 12.660 4.220 1.00 2.75 H new ATOM 0 HG SER A 13 3.096 14.047 3.078 1.00 4.29 H new ATOM 207 N CYS A 14 6.378 10.957 2.676 1.00 0.80 N ATOM 208 CA CYS A 14 7.594 11.229 1.920 1.00 0.84 C ATOM 209 C CYS A 14 7.739 10.354 0.669 1.00 0.95 C ATOM 210 O CYS A 14 7.718 9.126 0.760 1.00 1.13 O ATOM 211 CB CYS A 14 8.806 11.072 2.842 1.00 1.06 C ATOM 212 SG CYS A 14 10.312 11.357 1.881 1.00 1.90 S ATOM 0 H CYS A 14 6.551 10.796 3.668 1.00 0.80 H new ATOM 0 HA CYS A 14 7.532 12.255 1.556 1.00 0.84 H new ATOM 0 HB2 CYS A 14 8.746 11.781 3.668 1.00 1.06 H new ATOM 0 HB3 CYS A 14 8.821 10.074 3.279 1.00 1.06 H new ATOM 0 HG CYS A 14 11.350 11.229 2.653 1.00 1.90 H new ATOM 218 N THR A 15 7.938 10.990 -0.489 1.00 0.97 N ATOM 219 CA THR A 15 8.032 10.374 -1.803 1.00 1.07 C ATOM 220 C THR A 15 8.926 9.130 -1.816 1.00 1.00 C ATOM 221 O THR A 15 8.561 8.111 -2.388 1.00 1.00 O ATOM 222 CB THR A 15 8.527 11.445 -2.784 1.00 1.25 C ATOM 223 OG1 THR A 15 7.857 12.657 -2.493 1.00 1.46 O ATOM 224 CG2 THR A 15 8.279 11.050 -4.242 1.00 1.50 C ATOM 0 H THR A 15 8.043 12.004 -0.530 1.00 0.97 H new ATOM 0 HA THR A 15 7.048 10.012 -2.102 1.00 1.07 H new ATOM 0 HB THR A 15 9.604 11.557 -2.663 1.00 1.25 H new ATOM 0 HG1 THR A 15 8.460 13.255 -2.003 1.00 1.46 H new ATOM 0 HG21 THR A 15 8.645 11.838 -4.900 1.00 1.50 H new ATOM 0 HG22 THR A 15 8.804 10.121 -4.462 1.00 1.50 H new ATOM 0 HG23 THR A 15 7.210 10.910 -4.404 1.00 1.50 H new ATOM 232 N ASN A 16 10.096 9.197 -1.175 1.00 0.98 N ATOM 233 CA ASN A 16 10.998 8.058 -1.057 1.00 0.97 C ATOM 234 C ASN A 16 10.275 6.842 -0.453 1.00 0.81 C ATOM 235 O ASN A 16 10.323 5.732 -0.985 1.00 0.73 O ATOM 236 CB ASN A 16 12.222 8.474 -0.229 1.00 1.03 C ATOM 237 CG ASN A 16 13.402 7.518 -0.389 1.00 2.37 C ATOM 238 OD1 ASN A 16 13.235 6.315 -0.549 1.00 3.68 O ATOM 239 ND2 ASN A 16 14.620 8.052 -0.353 1.00 2.85 N ATOM 0 H ASN A 16 10.441 10.045 -0.725 1.00 0.98 H new ATOM 0 HA ASN A 16 11.337 7.753 -2.047 1.00 0.97 H new ATOM 0 HB2 ASN A 16 12.531 9.477 -0.525 1.00 1.03 H new ATOM 0 HB3 ASN A 16 11.942 8.524 0.823 1.00 1.03 H new ATOM 0 HD21 ASN A 16 15.441 7.457 -0.460 1.00 2.85 H new ATOM 0 HD22 ASN A 16 14.733 9.057 -0.219 1.00 2.85 H new ATOM 246 N CYS A 17 9.554 7.071 0.650 1.00 0.76 N ATOM 247 CA CYS A 17 8.793 6.038 1.342 1.00 0.67 C ATOM 248 C CYS A 17 7.654 5.561 0.444 1.00 0.65 C ATOM 249 O CYS A 17 7.405 4.361 0.334 1.00 0.58 O ATOM 250 CB CYS A 17 8.246 6.570 2.678 1.00 0.70 C ATOM 251 SG CYS A 17 8.985 5.657 4.060 1.00 1.16 S ATOM 0 H CYS A 17 9.485 7.990 1.088 1.00 0.76 H new ATOM 0 HA CYS A 17 9.450 5.197 1.563 1.00 0.67 H new ATOM 0 HB2 CYS A 17 8.468 7.633 2.774 1.00 0.70 H new ATOM 0 HB3 CYS A 17 7.161 6.468 2.703 1.00 0.70 H new ATOM 0 HG CYS A 17 8.415 6.016 5.172 1.00 1.16 H new ATOM 257 N ALA A 18 6.967 6.502 -0.213 1.00 0.73 N ATOM 258 CA ALA A 18 5.910 6.176 -1.161 1.00 0.74 C ATOM 259 C ALA A 18 6.418 5.216 -2.238 1.00 0.66 C ATOM 260 O ALA A 18 5.788 4.193 -2.504 1.00 0.62 O ATOM 261 CB ALA A 18 5.339 7.450 -1.792 1.00 0.87 C ATOM 0 H ALA A 18 7.131 7.502 -0.100 1.00 0.73 H new ATOM 0 HA ALA A 18 5.109 5.676 -0.617 1.00 0.74 H new ATOM 0 HB1 ALA A 18 4.551 7.185 -2.497 1.00 0.87 H new ATOM 0 HB2 ALA A 18 4.928 8.090 -1.011 1.00 0.87 H new ATOM 0 HB3 ALA A 18 6.132 7.983 -2.317 1.00 0.87 H new ATOM 267 N ALA A 19 7.565 5.553 -2.835 1.00 0.66 N ATOM 268 CA ALA A 19 8.208 4.776 -3.886 1.00 0.63 C ATOM 269 C ALA A 19 8.525 3.375 -3.368 1.00 0.55 C ATOM 270 O ALA A 19 8.125 2.374 -3.962 1.00 0.49 O ATOM 271 CB ALA A 19 9.468 5.495 -4.378 1.00 0.71 C ATOM 0 H ALA A 19 8.082 6.398 -2.590 1.00 0.66 H new ATOM 0 HA ALA A 19 7.532 4.678 -4.735 1.00 0.63 H new ATOM 0 HB1 ALA A 19 9.940 4.905 -5.163 1.00 0.71 H new ATOM 0 HB2 ALA A 19 9.197 6.474 -4.773 1.00 0.71 H new ATOM 0 HB3 ALA A 19 10.164 5.618 -3.548 1.00 0.71 H new ATOM 277 N LYS A 20 9.220 3.302 -2.226 1.00 0.58 N ATOM 278 CA LYS A 20 9.492 2.031 -1.567 1.00 0.53 C ATOM 279 C LYS A 20 8.202 1.220 -1.449 1.00 0.46 C ATOM 280 O LYS A 20 8.182 0.045 -1.803 1.00 0.42 O ATOM 281 CB LYS A 20 10.117 2.284 -0.183 1.00 0.56 C ATOM 282 CG LYS A 20 10.471 0.996 0.584 1.00 0.61 C ATOM 283 CD LYS A 20 11.843 0.430 0.201 1.00 1.43 C ATOM 284 CE LYS A 20 12.949 1.173 0.968 1.00 1.72 C ATOM 285 NZ LYS A 20 14.297 0.683 0.622 1.00 2.70 N ATOM 0 H LYS A 20 9.603 4.115 -1.743 1.00 0.58 H new ATOM 0 HA LYS A 20 10.202 1.456 -2.162 1.00 0.53 H new ATOM 0 HB2 LYS A 20 11.020 2.882 -0.306 1.00 0.56 H new ATOM 0 HB3 LYS A 20 9.423 2.874 0.416 1.00 0.56 H new ATOM 0 HG2 LYS A 20 10.454 1.201 1.654 1.00 0.61 H new ATOM 0 HG3 LYS A 20 9.707 0.243 0.391 1.00 0.61 H new ATOM 0 HD2 LYS A 20 11.883 -0.635 0.429 1.00 1.43 H new ATOM 0 HD3 LYS A 20 12.001 0.532 -0.873 1.00 1.43 H new ATOM 0 HE2 LYS A 20 12.886 2.239 0.750 1.00 1.72 H new ATOM 0 HE3 LYS A 20 12.786 1.056 2.039 1.00 1.72 H new ATOM 0 HZ1 LYS A 20 15.009 1.214 1.164 1.00 2.70 H new ATOM 0 HZ2 LYS A 20 14.369 -0.328 0.853 1.00 2.70 H new ATOM 0 HZ3 LYS A 20 14.465 0.818 -0.395 1.00 2.70 H new ATOM 299 N PHE A 21 7.131 1.840 -0.950 1.00 0.49 N ATOM 300 CA PHE A 21 5.843 1.183 -0.834 1.00 0.47 C ATOM 301 C PHE A 21 5.333 0.646 -2.170 1.00 0.46 C ATOM 302 O PHE A 21 5.136 -0.561 -2.291 1.00 0.44 O ATOM 303 CB PHE A 21 4.809 2.118 -0.209 1.00 0.51 C ATOM 304 CG PHE A 21 4.314 1.638 1.133 1.00 0.86 C ATOM 305 CD1 PHE A 21 3.406 0.567 1.208 1.00 1.67 C ATOM 306 CD2 PHE A 21 4.775 2.252 2.307 1.00 2.33 C ATOM 307 CE1 PHE A 21 2.855 0.210 2.450 1.00 1.84 C ATOM 308 CE2 PHE A 21 4.263 1.852 3.550 1.00 2.47 C ATOM 309 CZ PHE A 21 3.229 0.905 3.608 1.00 1.39 C ATOM 0 H PHE A 21 7.139 2.805 -0.619 1.00 0.49 H new ATOM 0 HA PHE A 21 5.991 0.325 -0.178 1.00 0.47 H new ATOM 0 HB2 PHE A 21 5.246 3.110 -0.095 1.00 0.51 H new ATOM 0 HB3 PHE A 21 3.962 2.219 -0.887 1.00 0.51 H new ATOM 0 HD1 PHE A 21 3.134 0.022 0.316 1.00 1.67 H new ATOM 0 HD2 PHE A 21 5.522 3.030 2.254 1.00 2.33 H new ATOM 0 HE1 PHE A 21 2.143 -0.600 2.512 1.00 1.84 H new ATOM 0 HE2 PHE A 21 4.664 2.272 4.461 1.00 2.47 H new ATOM 0 HZ PHE A 21 2.723 0.712 4.542 1.00 1.39 H new ATOM 319 N GLU A 22 5.052 1.515 -3.151 1.00 0.46 N ATOM 320 CA GLU A 22 4.414 1.057 -4.382 1.00 0.48 C ATOM 321 C GLU A 22 5.250 -0.055 -5.007 1.00 0.42 C ATOM 322 O GLU A 22 4.717 -1.103 -5.364 1.00 0.44 O ATOM 323 CB GLU A 22 4.118 2.200 -5.366 1.00 0.55 C ATOM 324 CG GLU A 22 5.304 3.061 -5.818 1.00 0.81 C ATOM 325 CD GLU A 22 6.127 2.455 -6.949 1.00 1.48 C ATOM 326 OE1 GLU A 22 5.511 1.770 -7.793 1.00 2.21 O ATOM 327 OE2 GLU A 22 7.352 2.695 -6.954 1.00 3.03 O ATOM 0 H GLU A 22 5.252 2.514 -3.115 1.00 0.46 H new ATOM 0 HA GLU A 22 3.435 0.652 -4.126 1.00 0.48 H new ATOM 0 HB2 GLU A 22 3.655 1.770 -6.254 1.00 0.55 H new ATOM 0 HB3 GLU A 22 3.379 2.857 -4.908 1.00 0.55 H new ATOM 0 HG2 GLU A 22 4.930 4.034 -6.138 1.00 0.81 H new ATOM 0 HG3 GLU A 22 5.957 3.236 -4.963 1.00 0.81 H new ATOM 334 N ARG A 23 6.569 0.140 -5.052 1.00 0.40 N ATOM 335 CA ARG A 23 7.488 -0.864 -5.545 1.00 0.40 C ATOM 336 C ARG A 23 7.322 -2.157 -4.747 1.00 0.38 C ATOM 337 O ARG A 23 7.143 -3.214 -5.343 1.00 0.41 O ATOM 338 CB ARG A 23 8.918 -0.328 -5.414 1.00 0.42 C ATOM 339 CG ARG A 23 9.903 -1.395 -5.888 1.00 0.66 C ATOM 340 CD ARG A 23 11.355 -0.955 -5.733 1.00 1.31 C ATOM 341 NE ARG A 23 12.164 -2.172 -5.660 1.00 2.18 N ATOM 342 CZ ARG A 23 13.473 -2.284 -5.449 1.00 3.31 C ATOM 343 NH1 ARG A 23 14.253 -1.196 -5.463 1.00 3.74 N ATOM 344 NH2 ARG A 23 13.948 -3.509 -5.222 1.00 4.47 N ATOM 0 H ARG A 23 7.021 1.001 -4.746 1.00 0.40 H new ATOM 0 HA ARG A 23 7.279 -1.082 -6.592 1.00 0.40 H new ATOM 0 HB2 ARG A 23 9.034 0.579 -6.007 1.00 0.42 H new ATOM 0 HB3 ARG A 23 9.125 -0.061 -4.378 1.00 0.42 H new ATOM 0 HG2 ARG A 23 9.742 -2.312 -5.321 1.00 0.66 H new ATOM 0 HG3 ARG A 23 9.706 -1.628 -6.935 1.00 0.66 H new ATOM 0 HD2 ARG A 23 11.663 -0.337 -6.576 1.00 1.31 H new ATOM 0 HD3 ARG A 23 11.482 -0.353 -4.833 1.00 1.31 H new ATOM 0 HE ARG A 23 11.659 -3.049 -5.787 1.00 2.18 H new ATOM 0 HH11 ARG A 23 13.844 -0.278 -5.636 1.00 3.74 H new ATOM 0 HH12 ARG A 23 15.256 -1.285 -5.301 1.00 3.74 H new ATOM 0 HH21 ARG A 23 13.315 -4.309 -5.216 1.00 4.47 H new ATOM 0 HH22 ARG A 23 14.945 -3.647 -5.055 1.00 4.47 H new ATOM 358 N ASN A 24 7.398 -2.090 -3.413 1.00 0.38 N ATOM 359 CA ASN A 24 7.199 -3.254 -2.556 1.00 0.40 C ATOM 360 C ASN A 24 5.932 -3.987 -2.987 1.00 0.41 C ATOM 361 O ASN A 24 5.971 -5.197 -3.179 1.00 0.47 O ATOM 362 CB ASN A 24 7.098 -2.874 -1.068 1.00 0.42 C ATOM 363 CG ASN A 24 8.417 -2.919 -0.298 1.00 0.65 C ATOM 364 OD1 ASN A 24 8.326 -3.126 1.015 1.00 1.52 O flip ATOM 365 ND2 ASN A 24 9.503 -2.782 -0.853 1.00 0.87 N flip ATOM 0 H ASN A 24 7.598 -1.229 -2.903 1.00 0.38 H new ATOM 0 HA ASN A 24 8.069 -3.901 -2.667 1.00 0.40 H new ATOM 0 HB2 ASN A 24 6.685 -1.868 -0.993 1.00 0.42 H new ATOM 0 HB3 ASN A 24 6.389 -3.546 -0.584 1.00 0.42 H new ATOM 0 HD21 ASN A 24 9.545 -2.625 -1.860 1.00 0.87 H new ATOM 0 HD22 ASN A 24 10.364 -2.826 -0.307 1.00 0.87 H new ATOM 372 N VAL A 25 4.820 -3.264 -3.166 1.00 0.38 N ATOM 373 CA VAL A 25 3.579 -3.888 -3.612 1.00 0.38 C ATOM 374 C VAL A 25 3.759 -4.532 -4.988 1.00 0.40 C ATOM 375 O VAL A 25 3.357 -5.674 -5.188 1.00 0.42 O ATOM 376 CB VAL A 25 2.390 -2.913 -3.594 1.00 0.35 C ATOM 377 CG1 VAL A 25 1.110 -3.687 -3.935 1.00 0.37 C ATOM 378 CG2 VAL A 25 2.226 -2.276 -2.212 1.00 0.38 C ATOM 0 H VAL A 25 4.758 -2.258 -3.010 1.00 0.38 H new ATOM 0 HA VAL A 25 3.339 -4.675 -2.897 1.00 0.38 H new ATOM 0 HB VAL A 25 2.574 -2.125 -4.324 1.00 0.35 H new ATOM 0 HG11 VAL A 25 0.259 -3.006 -3.925 1.00 0.37 H new ATOM 0 HG12 VAL A 25 1.207 -4.132 -4.925 1.00 0.37 H new ATOM 0 HG13 VAL A 25 0.953 -4.474 -3.197 1.00 0.37 H new ATOM 0 HG21 VAL A 25 1.379 -1.591 -2.226 1.00 0.38 H new ATOM 0 HG22 VAL A 25 2.051 -3.055 -1.471 1.00 0.38 H new ATOM 0 HG23 VAL A 25 3.132 -1.728 -1.954 1.00 0.38 H new ATOM 388 N LYS A 26 4.363 -3.818 -5.937 1.00 0.43 N ATOM 389 CA LYS A 26 4.682 -4.355 -7.251 1.00 0.45 C ATOM 390 C LYS A 26 5.511 -5.651 -7.153 1.00 0.45 C ATOM 391 O LYS A 26 5.300 -6.560 -7.951 1.00 0.47 O ATOM 392 CB LYS A 26 5.365 -3.272 -8.110 1.00 0.46 C ATOM 393 CG LYS A 26 4.410 -2.434 -8.983 1.00 0.59 C ATOM 394 CD LYS A 26 4.169 -1.017 -8.450 1.00 0.94 C ATOM 395 CE LYS A 26 3.425 -0.090 -9.435 1.00 1.03 C ATOM 396 NZ LYS A 26 1.977 -0.382 -9.568 1.00 2.50 N ATOM 0 H LYS A 26 4.645 -2.846 -5.811 1.00 0.43 H new ATOM 0 HA LYS A 26 3.755 -4.636 -7.750 1.00 0.45 H new ATOM 0 HB2 LYS A 26 5.914 -2.600 -7.451 1.00 0.46 H new ATOM 0 HB3 LYS A 26 6.098 -3.752 -8.758 1.00 0.46 H new ATOM 0 HG2 LYS A 26 4.818 -2.368 -9.992 1.00 0.59 H new ATOM 0 HG3 LYS A 26 3.454 -2.951 -9.059 1.00 0.59 H new ATOM 0 HD2 LYS A 26 3.596 -1.081 -7.525 1.00 0.94 H new ATOM 0 HD3 LYS A 26 5.129 -0.567 -8.199 1.00 0.94 H new ATOM 0 HE2 LYS A 26 3.548 0.943 -9.108 1.00 1.03 H new ATOM 0 HE3 LYS A 26 3.892 -0.171 -10.416 1.00 1.03 H new ATOM 0 HZ1 LYS A 26 1.629 -0.005 -10.473 1.00 2.50 H new ATOM 0 HZ2 LYS A 26 1.826 -1.411 -9.540 1.00 2.50 H new ATOM 0 HZ3 LYS A 26 1.459 0.065 -8.784 1.00 2.50 H new ATOM 410 N GLU A 27 6.428 -5.766 -6.184 1.00 0.45 N ATOM 411 CA GLU A 27 7.186 -6.996 -5.957 1.00 0.47 C ATOM 412 C GLU A 27 6.325 -8.143 -5.368 1.00 0.47 C ATOM 413 O GLU A 27 6.803 -9.275 -5.314 1.00 0.56 O ATOM 414 CB GLU A 27 8.470 -6.723 -5.136 1.00 0.62 C ATOM 415 CG GLU A 27 9.481 -5.781 -5.837 1.00 0.73 C ATOM 416 CD GLU A 27 10.858 -5.721 -5.161 1.00 1.20 C ATOM 417 OE1 GLU A 27 11.194 -6.673 -4.428 1.00 1.88 O ATOM 418 OE2 GLU A 27 11.591 -4.729 -5.397 1.00 1.98 O ATOM 0 H GLU A 27 6.662 -5.011 -5.540 1.00 0.45 H new ATOM 0 HA GLU A 27 7.503 -7.356 -6.936 1.00 0.47 H new ATOM 0 HB2 GLU A 27 8.189 -6.288 -4.177 1.00 0.62 H new ATOM 0 HB3 GLU A 27 8.961 -7.673 -4.924 1.00 0.62 H new ATOM 0 HG2 GLU A 27 9.609 -6.107 -6.869 1.00 0.73 H new ATOM 0 HG3 GLU A 27 9.061 -4.776 -5.870 1.00 0.73 H new ATOM 425 N ILE A 28 5.078 -7.905 -4.932 1.00 0.46 N ATOM 426 CA ILE A 28 4.181 -8.964 -4.451 1.00 0.46 C ATOM 427 C ILE A 28 3.475 -9.628 -5.641 1.00 0.44 C ATOM 428 O ILE A 28 2.824 -8.963 -6.443 1.00 0.60 O ATOM 429 CB ILE A 28 3.114 -8.401 -3.495 1.00 0.53 C ATOM 430 CG1 ILE A 28 3.654 -7.611 -2.292 1.00 0.56 C ATOM 431 CG2 ILE A 28 2.123 -9.459 -3.001 1.00 0.60 C ATOM 432 CD1 ILE A 28 4.390 -8.460 -1.254 1.00 2.43 C ATOM 0 H ILE A 28 4.665 -6.973 -4.904 1.00 0.46 H new ATOM 0 HA ILE A 28 4.786 -9.694 -3.913 1.00 0.46 H new ATOM 0 HB ILE A 28 2.591 -7.687 -4.132 1.00 0.53 H new ATOM 0 HG12 ILE A 28 4.330 -6.837 -2.656 1.00 0.56 H new ATOM 0 HG13 ILE A 28 2.822 -7.103 -1.804 1.00 0.56 H new ATOM 0 HG21 ILE A 28 1.399 -8.995 -2.332 1.00 0.60 H new ATOM 0 HG22 ILE A 28 1.602 -9.895 -3.853 1.00 0.60 H new ATOM 0 HG23 ILE A 28 2.662 -10.241 -2.466 1.00 0.60 H new ATOM 0 HD11 ILE A 28 4.736 -7.822 -0.441 1.00 2.43 H new ATOM 0 HD12 ILE A 28 3.714 -9.217 -0.858 1.00 2.43 H new ATOM 0 HD13 ILE A 28 5.245 -8.947 -1.723 1.00 2.43 H new ATOM 444 N GLU A 29 3.529 -10.958 -5.701 1.00 0.44 N ATOM 445 CA GLU A 29 2.952 -11.778 -6.754 1.00 0.52 C ATOM 446 C GLU A 29 1.428 -11.889 -6.672 1.00 0.69 C ATOM 447 O GLU A 29 0.748 -12.092 -7.673 1.00 1.83 O ATOM 448 CB GLU A 29 3.609 -13.159 -6.672 1.00 0.63 C ATOM 449 CG GLU A 29 4.963 -13.190 -7.388 1.00 0.75 C ATOM 450 CD GLU A 29 5.584 -14.579 -7.322 1.00 1.36 C ATOM 451 OE1 GLU A 29 5.839 -15.026 -6.184 1.00 2.44 O ATOM 452 OE2 GLU A 29 5.772 -15.175 -8.404 1.00 2.10 O ATOM 0 H GLU A 29 3.997 -11.513 -4.984 1.00 0.44 H new ATOM 0 HA GLU A 29 3.149 -11.304 -7.715 1.00 0.52 H new ATOM 0 HB2 GLU A 29 3.745 -13.435 -5.626 1.00 0.63 H new ATOM 0 HB3 GLU A 29 2.947 -13.903 -7.115 1.00 0.63 H new ATOM 0 HG2 GLU A 29 4.835 -12.894 -8.429 1.00 0.75 H new ATOM 0 HG3 GLU A 29 5.636 -12.465 -6.931 1.00 0.75 H new ATOM 459 N GLY A 30 0.894 -11.788 -5.459 1.00 0.89 N ATOM 460 CA GLY A 30 -0.523 -11.984 -5.173 1.00 0.99 C ATOM 461 C GLY A 30 -1.430 -10.914 -5.792 1.00 0.90 C ATOM 462 O GLY A 30 -2.647 -11.089 -5.842 1.00 1.30 O ATOM 0 H GLY A 30 1.445 -11.563 -4.631 1.00 0.89 H new ATOM 0 HA2 GLY A 30 -0.827 -12.963 -5.542 1.00 0.99 H new ATOM 0 HA3 GLY A 30 -0.669 -11.991 -4.093 1.00 0.99 H new ATOM 466 N VAL A 31 -0.865 -9.781 -6.220 1.00 0.52 N ATOM 467 CA VAL A 31 -1.579 -8.672 -6.810 1.00 0.49 C ATOM 468 C VAL A 31 -1.073 -8.449 -8.240 1.00 0.45 C ATOM 469 O VAL A 31 0.064 -8.791 -8.548 1.00 0.73 O ATOM 470 CB VAL A 31 -1.399 -7.464 -5.883 1.00 0.64 C ATOM 471 CG1 VAL A 31 0.066 -7.121 -5.610 1.00 1.00 C ATOM 472 CG2 VAL A 31 -2.072 -6.229 -6.457 1.00 0.54 C ATOM 0 H VAL A 31 0.140 -9.617 -6.158 1.00 0.52 H new ATOM 0 HA VAL A 31 -2.649 -8.860 -6.901 1.00 0.49 H new ATOM 0 HB VAL A 31 -1.865 -7.756 -4.942 1.00 0.64 H new ATOM 0 HG11 VAL A 31 0.120 -6.257 -4.948 1.00 1.00 H new ATOM 0 HG12 VAL A 31 0.557 -7.972 -5.138 1.00 1.00 H new ATOM 0 HG13 VAL A 31 0.567 -6.889 -6.550 1.00 1.00 H new ATOM 0 HG21 VAL A 31 -1.928 -5.388 -5.779 1.00 0.54 H new ATOM 0 HG22 VAL A 31 -1.633 -5.993 -7.426 1.00 0.54 H new ATOM 0 HG23 VAL A 31 -3.138 -6.419 -6.578 1.00 0.54 H new ATOM 482 N THR A 32 -1.917 -7.884 -9.112 1.00 0.56 N ATOM 483 CA THR A 32 -1.548 -7.533 -10.476 1.00 0.55 C ATOM 484 C THR A 32 -1.104 -6.075 -10.503 1.00 0.57 C ATOM 485 O THR A 32 -0.019 -5.784 -10.999 1.00 0.62 O ATOM 486 CB THR A 32 -2.714 -7.826 -11.434 1.00 0.50 C ATOM 487 OG1 THR A 32 -3.026 -9.202 -11.366 1.00 0.57 O ATOM 488 CG2 THR A 32 -2.375 -7.475 -12.885 1.00 0.54 C ATOM 0 H THR A 32 -2.884 -7.658 -8.881 1.00 0.56 H new ATOM 0 HA THR A 32 -0.712 -8.142 -10.819 1.00 0.55 H new ATOM 0 HB THR A 32 -3.559 -7.209 -11.126 1.00 0.50 H new ATOM 0 HG1 THR A 32 -3.770 -9.399 -11.972 1.00 0.57 H new ATOM 0 HG21 THR A 32 -3.230 -7.700 -13.523 1.00 0.54 H new ATOM 0 HG22 THR A 32 -2.138 -6.414 -12.957 1.00 0.54 H new ATOM 0 HG23 THR A 32 -1.516 -8.062 -13.210 1.00 0.54 H new ATOM 496 N GLU A 33 -1.917 -5.167 -9.950 1.00 0.59 N ATOM 497 CA GLU A 33 -1.561 -3.753 -9.899 1.00 0.63 C ATOM 498 C GLU A 33 -1.865 -3.177 -8.528 1.00 0.56 C ATOM 499 O GLU A 33 -2.672 -3.718 -7.779 1.00 0.73 O ATOM 500 CB GLU A 33 -2.308 -2.965 -10.982 1.00 0.67 C ATOM 501 CG GLU A 33 -1.624 -3.069 -12.351 1.00 0.85 C ATOM 502 CD GLU A 33 -1.340 -1.680 -12.905 1.00 1.41 C ATOM 503 OE1 GLU A 33 -0.494 -0.998 -12.278 1.00 2.64 O ATOM 504 OE2 GLU A 33 -2.002 -1.317 -13.900 1.00 1.91 O ATOM 0 H GLU A 33 -2.821 -5.390 -9.534 1.00 0.59 H new ATOM 0 HA GLU A 33 -0.491 -3.666 -10.085 1.00 0.63 H new ATOM 0 HB2 GLU A 33 -3.330 -3.336 -11.059 1.00 0.67 H new ATOM 0 HB3 GLU A 33 -2.371 -1.917 -10.688 1.00 0.67 H new ATOM 0 HG2 GLU A 33 -0.693 -3.629 -12.259 1.00 0.85 H new ATOM 0 HG3 GLU A 33 -2.261 -3.621 -13.043 1.00 0.85 H new ATOM 511 N ALA A 34 -1.230 -2.049 -8.219 1.00 0.40 N ATOM 512 CA ALA A 34 -1.536 -1.258 -7.048 1.00 0.34 C ATOM 513 C ALA A 34 -1.135 0.179 -7.332 1.00 0.35 C ATOM 514 O ALA A 34 -0.104 0.398 -7.984 1.00 0.42 O ATOM 515 CB ALA A 34 -0.799 -1.805 -5.827 1.00 0.49 C ATOM 0 H ALA A 34 -0.479 -1.660 -8.789 1.00 0.40 H new ATOM 0 HA ALA A 34 -2.603 -1.304 -6.828 1.00 0.34 H new ATOM 0 HB1 ALA A 34 -1.040 -1.198 -4.954 1.00 0.49 H new ATOM 0 HB2 ALA A 34 -1.106 -2.836 -5.648 1.00 0.49 H new ATOM 0 HB3 ALA A 34 0.276 -1.772 -6.006 1.00 0.49 H new ATOM 521 N ILE A 35 -1.964 1.126 -6.877 1.00 0.38 N ATOM 522 CA ILE A 35 -1.778 2.555 -7.081 1.00 0.42 C ATOM 523 C ILE A 35 -1.866 3.185 -5.696 1.00 0.37 C ATOM 524 O ILE A 35 -2.891 3.044 -5.027 1.00 0.53 O ATOM 525 CB ILE A 35 -2.862 3.115 -8.024 1.00 0.46 C ATOM 526 CG1 ILE A 35 -2.790 2.456 -9.414 1.00 0.59 C ATOM 527 CG2 ILE A 35 -2.708 4.640 -8.155 1.00 0.49 C ATOM 528 CD1 ILE A 35 -4.072 2.670 -10.226 1.00 1.28 C ATOM 0 H ILE A 35 -2.804 0.906 -6.342 1.00 0.38 H new ATOM 0 HA ILE A 35 -0.820 2.776 -7.552 1.00 0.42 H new ATOM 0 HB ILE A 35 -3.836 2.885 -7.593 1.00 0.46 H new ATOM 0 HG12 ILE A 35 -1.942 2.864 -9.964 1.00 0.59 H new ATOM 0 HG13 ILE A 35 -2.610 1.387 -9.298 1.00 0.59 H new ATOM 0 HG21 ILE A 35 -3.478 5.027 -8.823 1.00 0.49 H new ATOM 0 HG22 ILE A 35 -2.813 5.102 -7.173 1.00 0.49 H new ATOM 0 HG23 ILE A 35 -1.724 4.873 -8.562 1.00 0.49 H new ATOM 0 HD11 ILE A 35 -3.972 2.187 -11.198 1.00 1.28 H new ATOM 0 HD12 ILE A 35 -4.918 2.238 -9.691 1.00 1.28 H new ATOM 0 HD13 ILE A 35 -4.239 3.738 -10.367 1.00 1.28 H new ATOM 540 N VAL A 36 -0.793 3.840 -5.253 1.00 0.45 N ATOM 541 CA VAL A 36 -0.728 4.456 -3.940 1.00 0.51 C ATOM 542 C VAL A 36 -0.849 5.970 -4.101 1.00 0.61 C ATOM 543 O VAL A 36 -0.184 6.541 -4.963 1.00 0.81 O ATOM 544 CB VAL A 36 0.573 4.038 -3.234 1.00 0.68 C ATOM 545 CG1 VAL A 36 0.783 2.513 -3.280 1.00 1.65 C ATOM 546 CG2 VAL A 36 1.814 4.741 -3.805 1.00 1.98 C ATOM 0 H VAL A 36 0.058 3.955 -5.803 1.00 0.45 H new ATOM 0 HA VAL A 36 -1.552 4.119 -3.311 1.00 0.51 H new ATOM 0 HB VAL A 36 0.455 4.352 -2.197 1.00 0.68 H new ATOM 0 HG11 VAL A 36 1.712 2.258 -2.771 1.00 1.65 H new ATOM 0 HG12 VAL A 36 -0.051 2.016 -2.784 1.00 1.65 H new ATOM 0 HG13 VAL A 36 0.836 2.184 -4.318 1.00 1.65 H new ATOM 0 HG21 VAL A 36 2.701 4.406 -3.268 1.00 1.98 H new ATOM 0 HG22 VAL A 36 1.916 4.497 -4.862 1.00 1.98 H new ATOM 0 HG23 VAL A 36 1.706 5.820 -3.691 1.00 1.98 H new ATOM 556 N ASN A 37 -1.684 6.629 -3.291 1.00 0.62 N ATOM 557 CA ASN A 37 -1.655 8.085 -3.200 1.00 0.69 C ATOM 558 C ASN A 37 -0.693 8.475 -2.086 1.00 0.93 C ATOM 559 O ASN A 37 0.264 9.212 -2.309 1.00 2.41 O ATOM 560 CB ASN A 37 -3.034 8.658 -2.867 1.00 0.85 C ATOM 561 CG ASN A 37 -4.062 8.448 -3.975 1.00 1.45 C ATOM 562 OD1 ASN A 37 -4.496 7.330 -4.230 1.00 2.62 O ATOM 563 ND2 ASN A 37 -4.504 9.527 -4.614 1.00 2.45 N ATOM 0 H ASN A 37 -2.380 6.179 -2.696 1.00 0.62 H new ATOM 0 HA ASN A 37 -1.340 8.484 -4.164 1.00 0.69 H new ATOM 0 HB2 ASN A 37 -3.400 8.195 -1.950 1.00 0.85 H new ATOM 0 HB3 ASN A 37 -2.937 9.725 -2.669 1.00 0.85 H new ATOM 0 HD21 ASN A 37 -5.220 9.435 -5.335 1.00 2.45 H new ATOM 0 HD22 ASN A 37 -4.127 10.446 -4.384 1.00 2.45 H new ATOM 607 N SER A 41 -4.548 10.132 1.929 1.00 0.73 N ATOM 608 CA SER A 41 -5.434 9.651 0.884 1.00 1.24 C ATOM 609 C SER A 41 -5.646 8.144 1.083 1.00 0.75 C ATOM 610 O SER A 41 -6.155 7.739 2.123 1.00 0.56 O ATOM 611 CB SER A 41 -4.871 10.047 -0.487 1.00 2.14 C ATOM 612 OG SER A 41 -5.144 11.402 -0.775 1.00 2.64 O ATOM 0 HA SER A 41 -6.420 10.112 0.936 1.00 1.24 H new ATOM 0 HB2 SER A 41 -3.794 9.878 -0.504 1.00 2.14 H new ATOM 0 HB3 SER A 41 -5.306 9.413 -1.259 1.00 2.14 H new ATOM 0 HG SER A 41 -4.774 11.631 -1.653 1.00 2.64 H new ATOM 618 N LYS A 42 -5.293 7.307 0.103 1.00 0.70 N ATOM 619 CA LYS A 42 -5.546 5.880 0.143 1.00 0.38 C ATOM 620 C LYS A 42 -4.579 5.113 -0.761 1.00 0.36 C ATOM 621 O LYS A 42 -3.752 5.713 -1.455 1.00 0.53 O ATOM 622 CB LYS A 42 -7.034 5.594 -0.124 1.00 0.88 C ATOM 623 CG LYS A 42 -7.727 6.400 -1.241 1.00 1.45 C ATOM 624 CD LYS A 42 -8.763 7.395 -0.678 1.00 2.19 C ATOM 625 CE LYS A 42 -9.861 6.713 0.166 1.00 3.56 C ATOM 626 NZ LYS A 42 -11.174 6.614 -0.499 1.00 4.22 N ATOM 0 H LYS A 42 -4.819 7.614 -0.746 1.00 0.70 H new ATOM 0 HA LYS A 42 -5.343 5.504 1.146 1.00 0.38 H new ATOM 0 HB2 LYS A 42 -7.135 4.535 -0.362 1.00 0.88 H new ATOM 0 HB3 LYS A 42 -7.581 5.766 0.803 1.00 0.88 H new ATOM 0 HG2 LYS A 42 -6.977 6.944 -1.815 1.00 1.45 H new ATOM 0 HG3 LYS A 42 -8.220 5.714 -1.930 1.00 1.45 H new ATOM 0 HD2 LYS A 42 -8.250 8.136 -0.065 1.00 2.19 H new ATOM 0 HD3 LYS A 42 -9.229 7.932 -1.504 1.00 2.19 H new ATOM 0 HE2 LYS A 42 -9.526 5.710 0.432 1.00 3.56 H new ATOM 0 HE3 LYS A 42 -9.981 7.266 1.098 1.00 3.56 H new ATOM 0 HZ1 LYS A 42 -11.772 5.934 0.013 1.00 4.22 H new ATOM 0 HZ2 LYS A 42 -11.634 7.547 -0.501 1.00 4.22 H new ATOM 0 HZ3 LYS A 42 -11.043 6.291 -1.479 1.00 4.22 H new ATOM 640 N ILE A 43 -4.675 3.783 -0.698 1.00 0.26 N ATOM 641 CA ILE A 43 -3.871 2.826 -1.448 1.00 0.24 C ATOM 642 C ILE A 43 -4.827 1.821 -2.099 1.00 0.21 C ATOM 643 O ILE A 43 -5.594 1.156 -1.399 1.00 0.22 O ATOM 644 CB ILE A 43 -2.807 2.206 -0.509 1.00 0.26 C ATOM 645 CG1 ILE A 43 -1.855 1.165 -1.135 1.00 0.31 C ATOM 646 CG2 ILE A 43 -3.388 1.668 0.802 1.00 0.26 C ATOM 647 CD1 ILE A 43 -2.474 -0.165 -1.566 1.00 0.76 C ATOM 0 H ILE A 43 -5.353 3.324 -0.089 1.00 0.26 H new ATOM 0 HA ILE A 43 -3.304 3.290 -2.255 1.00 0.24 H new ATOM 0 HB ILE A 43 -2.183 3.073 -0.293 1.00 0.26 H new ATOM 0 HG12 ILE A 43 -1.382 1.618 -2.007 1.00 0.31 H new ATOM 0 HG13 ILE A 43 -1.063 0.954 -0.417 1.00 0.31 H new ATOM 0 HG21 ILE A 43 -2.587 1.249 1.410 1.00 0.26 H new ATOM 0 HG22 ILE A 43 -3.870 2.480 1.347 1.00 0.26 H new ATOM 0 HG23 ILE A 43 -4.122 0.892 0.583 1.00 0.26 H new ATOM 0 HD11 ILE A 43 -1.701 -0.806 -1.989 1.00 0.76 H new ATOM 0 HD12 ILE A 43 -2.919 -0.656 -0.701 1.00 0.76 H new ATOM 0 HD13 ILE A 43 -3.244 0.018 -2.316 1.00 0.76 H new ATOM 659 N THR A 44 -4.822 1.752 -3.438 1.00 0.23 N ATOM 660 CA THR A 44 -5.589 0.787 -4.222 1.00 0.26 C ATOM 661 C THR A 44 -4.701 -0.389 -4.592 1.00 0.24 C ATOM 662 O THR A 44 -3.552 -0.202 -4.981 1.00 0.30 O ATOM 663 CB THR A 44 -6.176 1.432 -5.486 1.00 0.39 C ATOM 664 OG1 THR A 44 -6.985 2.492 -5.069 1.00 0.52 O ATOM 665 CG2 THR A 44 -7.012 0.478 -6.346 1.00 0.44 C ATOM 0 H THR A 44 -4.268 2.384 -4.016 1.00 0.23 H new ATOM 0 HA THR A 44 -6.423 0.436 -3.614 1.00 0.26 H new ATOM 0 HB THR A 44 -5.344 1.750 -6.114 1.00 0.39 H new ATOM 0 HG1 THR A 44 -7.378 2.931 -5.852 1.00 0.52 H new ATOM 0 HG21 THR A 44 -7.390 1.011 -7.219 1.00 0.44 H new ATOM 0 HG22 THR A 44 -6.391 -0.357 -6.671 1.00 0.44 H new ATOM 0 HG23 THR A 44 -7.850 0.100 -5.761 1.00 0.44 H new ATOM 673 N VAL A 45 -5.274 -1.582 -4.486 1.00 0.25 N ATOM 674 CA VAL A 45 -4.753 -2.861 -4.924 1.00 0.27 C ATOM 675 C VAL A 45 -5.741 -3.377 -5.973 1.00 0.30 C ATOM 676 O VAL A 45 -6.942 -3.105 -5.901 1.00 0.36 O ATOM 677 CB VAL A 45 -4.627 -3.774 -3.688 1.00 0.33 C ATOM 678 CG1 VAL A 45 -4.861 -5.264 -3.966 1.00 0.54 C ATOM 679 CG2 VAL A 45 -3.244 -3.589 -3.055 1.00 0.73 C ATOM 0 H VAL A 45 -6.193 -1.682 -4.054 1.00 0.25 H new ATOM 0 HA VAL A 45 -3.761 -2.811 -5.374 1.00 0.27 H new ATOM 0 HB VAL A 45 -5.423 -3.466 -3.010 1.00 0.33 H new ATOM 0 HG11 VAL A 45 -4.752 -5.828 -3.040 1.00 0.54 H new ATOM 0 HG12 VAL A 45 -5.867 -5.407 -4.362 1.00 0.54 H new ATOM 0 HG13 VAL A 45 -4.131 -5.617 -4.694 1.00 0.54 H new ATOM 0 HG21 VAL A 45 -3.155 -4.234 -2.181 1.00 0.73 H new ATOM 0 HG22 VAL A 45 -2.474 -3.852 -3.780 1.00 0.73 H new ATOM 0 HG23 VAL A 45 -3.118 -2.549 -2.753 1.00 0.73 H new ATOM 689 N THR A 46 -5.247 -4.045 -7.012 1.00 0.33 N ATOM 690 CA THR A 46 -6.025 -4.526 -8.145 1.00 0.46 C ATOM 691 C THR A 46 -5.408 -5.814 -8.603 1.00 0.50 C ATOM 692 O THR A 46 -4.512 -5.842 -9.435 1.00 1.01 O ATOM 693 CB THR A 46 -6.082 -3.478 -9.260 1.00 0.54 C ATOM 694 OG1 THR A 46 -6.688 -2.383 -8.645 1.00 0.65 O ATOM 695 CG2 THR A 46 -6.951 -3.922 -10.440 1.00 0.71 C ATOM 0 H THR A 46 -4.256 -4.274 -7.089 1.00 0.33 H new ATOM 0 HA THR A 46 -7.060 -4.704 -7.854 1.00 0.46 H new ATOM 0 HB THR A 46 -5.091 -3.284 -9.669 1.00 0.54 H new ATOM 0 HG1 THR A 46 -6.768 -1.649 -9.289 1.00 0.65 H new ATOM 0 HG21 THR A 46 -6.957 -3.142 -11.201 1.00 0.71 H new ATOM 0 HG22 THR A 46 -6.546 -4.841 -10.864 1.00 0.71 H new ATOM 0 HG23 THR A 46 -7.970 -4.100 -10.095 1.00 0.71 H new ATOM 703 N GLY A 47 -5.868 -6.888 -7.999 1.00 0.54 N ATOM 704 CA GLY A 47 -5.336 -8.190 -8.302 1.00 0.66 C ATOM 705 C GLY A 47 -6.268 -9.242 -7.724 1.00 0.71 C ATOM 706 O GLY A 47 -7.414 -9.337 -8.148 1.00 0.89 O ATOM 0 H GLY A 47 -6.608 -6.881 -7.297 1.00 0.54 H new ATOM 0 HA2 GLY A 47 -5.243 -8.319 -9.380 1.00 0.66 H new ATOM 0 HA3 GLY A 47 -4.337 -8.298 -7.881 1.00 0.66 H new ATOM 710 N GLU A 48 -5.787 -9.980 -6.722 1.00 0.67 N ATOM 711 CA GLU A 48 -6.562 -11.006 -6.038 1.00 0.75 C ATOM 712 C GLU A 48 -5.980 -11.216 -4.633 1.00 0.94 C ATOM 713 O GLU A 48 -5.720 -12.339 -4.209 1.00 1.20 O ATOM 714 CB GLU A 48 -6.579 -12.281 -6.904 1.00 0.77 C ATOM 715 CG GLU A 48 -7.814 -13.156 -6.648 1.00 0.96 C ATOM 716 CD GLU A 48 -7.850 -14.350 -7.597 1.00 1.62 C ATOM 717 OE1 GLU A 48 -7.880 -14.100 -8.823 1.00 2.99 O ATOM 718 OE2 GLU A 48 -7.831 -15.489 -7.084 1.00 2.05 O ATOM 0 H GLU A 48 -4.838 -9.878 -6.362 1.00 0.67 H new ATOM 0 HA GLU A 48 -7.601 -10.706 -5.904 1.00 0.75 H new ATOM 0 HB2 GLU A 48 -6.550 -12.000 -7.957 1.00 0.77 H new ATOM 0 HB3 GLU A 48 -5.679 -12.863 -6.704 1.00 0.77 H new ATOM 0 HG2 GLU A 48 -7.806 -13.508 -5.616 1.00 0.96 H new ATOM 0 HG3 GLU A 48 -8.718 -12.560 -6.775 1.00 0.96 H new ATOM 725 N ALA A 49 -5.751 -10.116 -3.904 1.00 0.85 N ATOM 726 CA ALA A 49 -5.216 -10.156 -2.551 1.00 0.98 C ATOM 727 C ALA A 49 -5.619 -8.894 -1.785 1.00 0.65 C ATOM 728 O ALA A 49 -6.273 -8.017 -2.346 1.00 0.51 O ATOM 729 CB ALA A 49 -3.697 -10.317 -2.599 1.00 1.28 C ATOM 0 H ALA A 49 -5.935 -9.172 -4.244 1.00 0.85 H new ATOM 0 HA ALA A 49 -5.633 -11.013 -2.022 1.00 0.98 H new ATOM 0 HB1 ALA A 49 -3.302 -10.346 -1.584 1.00 1.28 H new ATOM 0 HB2 ALA A 49 -3.446 -11.245 -3.113 1.00 1.28 H new ATOM 0 HB3 ALA A 49 -3.259 -9.475 -3.135 1.00 1.28 H new ATOM 735 N SER A 50 -5.233 -8.820 -0.506 1.00 0.60 N ATOM 736 CA SER A 50 -5.630 -7.779 0.433 1.00 0.45 C ATOM 737 C SER A 50 -4.434 -6.930 0.857 1.00 0.28 C ATOM 738 O SER A 50 -3.286 -7.314 0.628 1.00 0.36 O ATOM 739 CB SER A 50 -6.229 -8.445 1.675 1.00 0.58 C ATOM 740 OG SER A 50 -7.486 -9.006 1.367 1.00 0.90 O ATOM 0 H SER A 50 -4.612 -9.512 -0.087 1.00 0.60 H new ATOM 0 HA SER A 50 -6.358 -7.129 -0.053 1.00 0.45 H new ATOM 0 HB2 SER A 50 -5.556 -9.220 2.041 1.00 0.58 H new ATOM 0 HB3 SER A 50 -6.336 -7.712 2.474 1.00 0.58 H new ATOM 0 HG SER A 50 -7.860 -9.431 2.167 1.00 0.90 H new ATOM 746 N ILE A 51 -4.707 -5.814 1.551 1.00 0.26 N ATOM 747 CA ILE A 51 -3.677 -4.933 2.058 1.00 0.33 C ATOM 748 C ILE A 51 -2.664 -5.681 2.901 1.00 0.35 C ATOM 749 O ILE A 51 -1.516 -5.286 2.886 1.00 0.41 O ATOM 750 CB ILE A 51 -4.249 -3.743 2.853 1.00 0.40 C ATOM 751 CG1 ILE A 51 -3.242 -2.604 2.895 1.00 0.55 C ATOM 752 CG2 ILE A 51 -4.645 -4.108 4.292 1.00 0.49 C ATOM 753 CD1 ILE A 51 -3.131 -1.847 1.569 1.00 1.81 C ATOM 0 H ILE A 51 -5.655 -5.508 1.770 1.00 0.26 H new ATOM 0 HA ILE A 51 -3.173 -4.531 1.179 1.00 0.33 H new ATOM 0 HB ILE A 51 -5.155 -3.438 2.329 1.00 0.40 H new ATOM 0 HG12 ILE A 51 -3.526 -1.905 3.682 1.00 0.55 H new ATOM 0 HG13 ILE A 51 -2.263 -3.003 3.161 1.00 0.55 H new ATOM 0 HG21 ILE A 51 -5.040 -3.226 4.796 1.00 0.49 H new ATOM 0 HG22 ILE A 51 -5.407 -4.887 4.273 1.00 0.49 H new ATOM 0 HG23 ILE A 51 -3.769 -4.471 4.830 1.00 0.49 H new ATOM 0 HD11 ILE A 51 -2.396 -1.048 1.667 1.00 1.81 H new ATOM 0 HD12 ILE A 51 -2.817 -2.534 0.783 1.00 1.81 H new ATOM 0 HD13 ILE A 51 -4.100 -1.419 1.312 1.00 1.81 H new ATOM 765 N GLN A 52 -3.060 -6.726 3.634 1.00 0.33 N ATOM 766 CA GLN A 52 -2.189 -7.476 4.533 1.00 0.37 C ATOM 767 C GLN A 52 -0.754 -7.595 3.997 1.00 0.34 C ATOM 768 O GLN A 52 0.200 -7.288 4.704 1.00 0.41 O ATOM 769 CB GLN A 52 -2.794 -8.865 4.779 1.00 0.39 C ATOM 770 CG GLN A 52 -4.105 -8.825 5.577 1.00 0.52 C ATOM 771 CD GLN A 52 -3.887 -8.304 6.995 1.00 1.89 C ATOM 772 OE1 GLN A 52 -3.204 -8.940 7.789 1.00 2.64 O ATOM 773 NE2 GLN A 52 -4.448 -7.145 7.325 1.00 2.68 N ATOM 0 H GLN A 52 -4.017 -7.079 3.616 1.00 0.33 H new ATOM 0 HA GLN A 52 -2.122 -6.929 5.473 1.00 0.37 H new ATOM 0 HB2 GLN A 52 -2.976 -9.349 3.820 1.00 0.39 H new ATOM 0 HB3 GLN A 52 -2.070 -9.479 5.314 1.00 0.39 H new ATOM 0 HG2 GLN A 52 -4.825 -8.189 5.062 1.00 0.52 H new ATOM 0 HG3 GLN A 52 -4.536 -9.825 5.619 1.00 0.52 H new ATOM 0 HE21 GLN A 52 -5.011 -6.638 6.642 1.00 2.68 H new ATOM 0 HE22 GLN A 52 -4.315 -6.762 8.261 1.00 2.68 H new ATOM 782 N GLN A 53 -0.605 -7.986 2.728 1.00 0.30 N ATOM 783 CA GLN A 53 0.703 -8.060 2.077 1.00 0.36 C ATOM 784 C GLN A 53 1.405 -6.689 2.018 1.00 0.35 C ATOM 785 O GLN A 53 2.568 -6.550 2.393 1.00 0.36 O ATOM 786 CB GLN A 53 0.522 -8.649 0.675 1.00 0.41 C ATOM 787 CG GLN A 53 0.111 -10.127 0.755 1.00 0.57 C ATOM 788 CD GLN A 53 0.006 -10.753 -0.628 1.00 0.99 C ATOM 789 OE1 GLN A 53 -0.785 -10.147 -1.507 1.00 2.12 O flip ATOM 790 NE2 GLN A 53 0.632 -11.765 -0.917 1.00 2.22 N flip ATOM 0 H GLN A 53 -1.383 -8.258 2.128 1.00 0.30 H new ATOM 0 HA GLN A 53 1.351 -8.706 2.669 1.00 0.36 H new ATOM 0 HB2 GLN A 53 -0.237 -8.084 0.133 1.00 0.41 H new ATOM 0 HB3 GLN A 53 1.451 -8.555 0.113 1.00 0.41 H new ATOM 0 HG2 GLN A 53 0.840 -10.677 1.350 1.00 0.57 H new ATOM 0 HG3 GLN A 53 -0.847 -10.212 1.268 1.00 0.57 H new ATOM 0 HE21 GLN A 53 1.232 -12.209 -0.222 1.00 2.22 H new ATOM 0 HE22 GLN A 53 0.553 -12.164 -1.853 1.00 2.22 H new ATOM 799 N VAL A 54 0.689 -5.672 1.539 1.00 0.38 N ATOM 800 CA VAL A 54 1.147 -4.291 1.453 1.00 0.41 C ATOM 801 C VAL A 54 1.536 -3.766 2.840 1.00 0.45 C ATOM 802 O VAL A 54 2.570 -3.123 3.002 1.00 0.50 O ATOM 803 CB VAL A 54 0.047 -3.425 0.802 1.00 0.36 C ATOM 804 CG1 VAL A 54 0.478 -1.961 0.677 1.00 0.36 C ATOM 805 CG2 VAL A 54 -0.388 -4.007 -0.549 1.00 0.40 C ATOM 0 H VAL A 54 -0.261 -5.795 1.188 1.00 0.38 H new ATOM 0 HA VAL A 54 2.038 -4.240 0.828 1.00 0.41 H new ATOM 0 HB VAL A 54 -0.820 -3.444 1.462 1.00 0.36 H new ATOM 0 HG11 VAL A 54 -0.323 -1.384 0.214 1.00 0.36 H new ATOM 0 HG12 VAL A 54 0.690 -1.558 1.667 1.00 0.36 H new ATOM 0 HG13 VAL A 54 1.374 -1.897 0.060 1.00 0.36 H new ATOM 0 HG21 VAL A 54 -1.163 -3.376 -0.984 1.00 0.40 H new ATOM 0 HG22 VAL A 54 0.469 -4.045 -1.222 1.00 0.40 H new ATOM 0 HG23 VAL A 54 -0.779 -5.014 -0.402 1.00 0.40 H new ATOM 815 N GLU A 55 0.708 -4.029 3.851 1.00 0.50 N ATOM 816 CA GLU A 55 0.922 -3.587 5.209 1.00 0.61 C ATOM 817 C GLU A 55 2.140 -4.293 5.806 1.00 0.40 C ATOM 818 O GLU A 55 2.971 -3.655 6.446 1.00 0.28 O ATOM 819 CB GLU A 55 -0.356 -3.803 6.028 1.00 0.89 C ATOM 820 CG GLU A 55 -0.382 -2.808 7.193 1.00 1.24 C ATOM 821 CD GLU A 55 -1.763 -2.670 7.813 1.00 2.41 C ATOM 822 OE1 GLU A 55 -2.481 -3.693 7.847 1.00 2.87 O ATOM 823 OE2 GLU A 55 -2.074 -1.527 8.217 1.00 3.53 O ATOM 0 H GLU A 55 -0.149 -4.570 3.734 1.00 0.50 H new ATOM 0 HA GLU A 55 1.140 -2.519 5.228 1.00 0.61 H new ATOM 0 HB2 GLU A 55 -1.234 -3.666 5.397 1.00 0.89 H new ATOM 0 HB3 GLU A 55 -0.392 -4.825 6.406 1.00 0.89 H new ATOM 0 HG2 GLU A 55 0.325 -3.131 7.957 1.00 1.24 H new ATOM 0 HG3 GLU A 55 -0.047 -1.833 6.840 1.00 1.24 H new ATOM 830 N GLN A 56 2.277 -5.599 5.547 1.00 0.40 N ATOM 831 CA GLN A 56 3.473 -6.354 5.895 1.00 0.36 C ATOM 832 C GLN A 56 4.696 -5.660 5.290 1.00 0.32 C ATOM 833 O GLN A 56 5.636 -5.343 6.012 1.00 0.35 O ATOM 834 CB GLN A 56 3.331 -7.822 5.458 1.00 0.43 C ATOM 835 CG GLN A 56 4.307 -8.769 6.171 1.00 0.55 C ATOM 836 CD GLN A 56 5.768 -8.512 5.814 1.00 1.83 C ATOM 837 OE1 GLN A 56 6.122 -8.439 4.642 1.00 3.00 O ATOM 838 NE2 GLN A 56 6.631 -8.366 6.815 1.00 2.72 N ATOM 0 H GLN A 56 1.557 -6.157 5.089 1.00 0.40 H new ATOM 0 HA GLN A 56 3.608 -6.374 6.976 1.00 0.36 H new ATOM 0 HB2 GLN A 56 2.310 -8.153 5.650 1.00 0.43 H new ATOM 0 HB3 GLN A 56 3.491 -7.890 4.382 1.00 0.43 H new ATOM 0 HG2 GLN A 56 4.180 -8.666 7.249 1.00 0.55 H new ATOM 0 HG3 GLN A 56 4.054 -9.798 5.917 1.00 0.55 H new ATOM 0 HE21 GLN A 56 6.308 -8.432 7.780 1.00 2.72 H new ATOM 0 HE22 GLN A 56 7.616 -8.188 6.618 1.00 2.72 H new ATOM 847 N ALA A 57 4.671 -5.361 3.987 1.00 0.32 N ATOM 848 CA ALA A 57 5.680 -4.522 3.358 1.00 0.37 C ATOM 849 C ALA A 57 5.896 -3.234 4.163 1.00 0.36 C ATOM 850 O ALA A 57 7.029 -2.893 4.487 1.00 0.44 O ATOM 851 CB ALA A 57 5.291 -4.250 1.898 1.00 0.43 C ATOM 0 H ALA A 57 3.951 -5.695 3.346 1.00 0.32 H new ATOM 0 HA ALA A 57 6.637 -5.044 3.351 1.00 0.37 H new ATOM 0 HB1 ALA A 57 6.049 -3.621 1.431 1.00 0.43 H new ATOM 0 HB2 ALA A 57 5.220 -5.194 1.358 1.00 0.43 H new ATOM 0 HB3 ALA A 57 4.328 -3.741 1.867 1.00 0.43 H new ATOM 857 N GLY A 58 4.814 -2.547 4.534 1.00 0.29 N ATOM 858 CA GLY A 58 4.828 -1.343 5.346 1.00 0.32 C ATOM 859 C GLY A 58 5.421 -1.519 6.742 1.00 0.35 C ATOM 860 O GLY A 58 5.650 -0.522 7.430 1.00 0.36 O ATOM 0 H GLY A 58 3.872 -2.830 4.264 1.00 0.29 H new ATOM 0 HA2 GLY A 58 5.394 -0.574 4.820 1.00 0.32 H new ATOM 0 HA3 GLY A 58 3.806 -0.976 5.444 1.00 0.32 H new ATOM 864 N ALA A 59 5.689 -2.751 7.187 1.00 0.42 N ATOM 865 CA ALA A 59 6.283 -3.007 8.491 1.00 0.42 C ATOM 866 C ALA A 59 7.592 -2.241 8.688 1.00 0.51 C ATOM 867 O ALA A 59 7.964 -2.003 9.832 1.00 0.68 O ATOM 868 CB ALA A 59 6.487 -4.506 8.712 1.00 0.50 C ATOM 0 H ALA A 59 5.498 -3.596 6.648 1.00 0.42 H new ATOM 0 HA ALA A 59 5.582 -2.641 9.241 1.00 0.42 H new ATOM 0 HB1 ALA A 59 6.932 -4.672 9.693 1.00 0.50 H new ATOM 0 HB2 ALA A 59 5.525 -5.016 8.659 1.00 0.50 H new ATOM 0 HB3 ALA A 59 7.150 -4.900 7.942 1.00 0.50 H new ATOM 874 N PHE A 60 8.274 -1.816 7.615 1.00 0.51 N ATOM 875 CA PHE A 60 9.441 -0.951 7.749 1.00 0.69 C ATOM 876 C PHE A 60 9.136 0.350 8.511 1.00 0.71 C ATOM 877 O PHE A 60 10.012 0.848 9.212 1.00 0.87 O ATOM 878 CB PHE A 60 10.125 -0.709 6.391 1.00 0.81 C ATOM 879 CG PHE A 60 9.295 -0.068 5.287 1.00 0.76 C ATOM 880 CD1 PHE A 60 8.996 1.306 5.337 1.00 1.72 C ATOM 881 CD2 PHE A 60 8.982 -0.793 4.122 1.00 1.95 C ATOM 882 CE1 PHE A 60 8.306 1.923 4.279 1.00 1.65 C ATOM 883 CE2 PHE A 60 8.283 -0.180 3.068 1.00 2.08 C ATOM 884 CZ PHE A 60 7.958 1.184 3.139 1.00 0.92 C ATOM 0 H PHE A 60 8.035 -2.058 6.653 1.00 0.51 H new ATOM 0 HA PHE A 60 10.161 -1.484 8.371 1.00 0.69 H new ATOM 0 HB2 PHE A 60 10.999 -0.080 6.562 1.00 0.81 H new ATOM 0 HB3 PHE A 60 10.490 -1.668 6.023 1.00 0.81 H new ATOM 0 HD1 PHE A 60 9.298 1.890 6.194 1.00 1.72 H new ATOM 0 HD2 PHE A 60 9.281 -1.827 4.037 1.00 1.95 H new ATOM 0 HE1 PHE A 60 8.043 2.969 4.344 1.00 1.65 H new ATOM 0 HE2 PHE A 60 7.996 -0.759 2.203 1.00 2.08 H new ATOM 0 HZ PHE A 60 7.442 1.662 2.319 1.00 0.92 H new ATOM 894 N GLU A 61 7.918 0.896 8.375 1.00 0.59 N ATOM 895 CA GLU A 61 7.484 2.147 9.008 1.00 0.59 C ATOM 896 C GLU A 61 6.276 1.952 9.941 1.00 0.58 C ATOM 897 O GLU A 61 5.943 2.855 10.704 1.00 0.72 O ATOM 898 CB GLU A 61 7.177 3.183 7.915 1.00 0.61 C ATOM 899 CG GLU A 61 8.413 3.980 7.468 1.00 1.12 C ATOM 900 CD GLU A 61 8.347 5.440 7.888 1.00 1.14 C ATOM 901 OE1 GLU A 61 8.787 5.728 9.020 1.00 2.51 O ATOM 902 OE2 GLU A 61 7.860 6.234 7.049 1.00 1.87 O ATOM 0 H GLU A 61 7.189 0.466 7.806 1.00 0.59 H new ATOM 0 HA GLU A 61 8.296 2.507 9.640 1.00 0.59 H new ATOM 0 HB2 GLU A 61 6.750 2.674 7.051 1.00 0.61 H new ATOM 0 HB3 GLU A 61 6.420 3.876 8.283 1.00 0.61 H new ATOM 0 HG2 GLU A 61 9.308 3.524 7.891 1.00 1.12 H new ATOM 0 HG3 GLU A 61 8.507 3.921 6.384 1.00 1.12 H new ATOM 909 N HIS A 62 5.608 0.793 9.893 1.00 0.49 N ATOM 910 CA HIS A 62 4.502 0.435 10.781 1.00 0.52 C ATOM 911 C HIS A 62 3.244 1.242 10.421 1.00 0.47 C ATOM 912 O HIS A 62 2.741 2.041 11.222 1.00 0.43 O ATOM 913 CB HIS A 62 4.877 0.587 12.272 1.00 0.64 C ATOM 914 CG HIS A 62 6.267 0.147 12.679 1.00 0.58 C ATOM 915 ND1 HIS A 62 7.073 -0.778 12.056 1.00 0.55 N ATOM 916 CD2 HIS A 62 6.978 0.652 13.736 1.00 0.71 C ATOM 917 CE1 HIS A 62 8.236 -0.827 12.726 1.00 0.67 C ATOM 918 NE2 HIS A 62 8.225 0.021 13.765 1.00 0.80 N ATOM 0 H HIS A 62 5.830 0.062 9.217 1.00 0.49 H new ATOM 0 HA HIS A 62 4.282 -0.622 10.630 1.00 0.52 H new ATOM 0 HB2 HIS A 62 4.760 1.636 12.546 1.00 0.64 H new ATOM 0 HB3 HIS A 62 4.156 0.021 12.862 1.00 0.64 H new ATOM 0 HD1 HIS A 62 6.830 -1.328 11.232 1.00 0.55 H new ATOM 0 HD2 HIS A 62 6.634 1.407 14.427 1.00 0.71 H new ATOM 0 HE1 HIS A 62 9.068 -1.464 12.463 1.00 0.67 H new ATOM 926 N LEU A 63 2.728 1.058 9.200 1.00 0.51 N ATOM 927 CA LEU A 63 1.555 1.805 8.752 1.00 0.49 C ATOM 928 C LEU A 63 0.274 1.204 9.352 1.00 0.50 C ATOM 929 O LEU A 63 0.343 0.226 10.093 1.00 0.58 O ATOM 930 CB LEU A 63 1.538 1.942 7.220 1.00 0.48 C ATOM 931 CG LEU A 63 2.567 2.961 6.682 1.00 0.45 C ATOM 932 CD1 LEU A 63 2.262 4.403 7.099 1.00 1.13 C ATOM 933 CD2 LEU A 63 4.008 2.619 7.065 1.00 1.12 C ATOM 0 H LEU A 63 3.103 0.404 8.513 1.00 0.51 H new ATOM 0 HA LEU A 63 1.607 2.827 9.128 1.00 0.49 H new ATOM 0 HB2 LEU A 63 1.736 0.967 6.774 1.00 0.48 H new ATOM 0 HB3 LEU A 63 0.540 2.242 6.901 1.00 0.48 H new ATOM 0 HG LEU A 63 2.471 2.889 5.599 1.00 0.45 H new ATOM 0 HD11 LEU A 63 3.022 5.069 6.689 1.00 1.13 H new ATOM 0 HD12 LEU A 63 1.282 4.692 6.719 1.00 1.13 H new ATOM 0 HD13 LEU A 63 2.265 4.476 8.187 1.00 1.13 H new ATOM 0 HD21 LEU A 63 4.682 3.373 6.657 1.00 1.12 H new ATOM 0 HD22 LEU A 63 4.101 2.599 8.151 1.00 1.12 H new ATOM 0 HD23 LEU A 63 4.270 1.641 6.660 1.00 1.12 H new ATOM 945 N LYS A 64 -0.873 1.858 9.125 1.00 0.56 N ATOM 946 CA LYS A 64 -2.129 1.541 9.792 1.00 0.46 C ATOM 947 C LYS A 64 -3.237 1.734 8.766 1.00 0.55 C ATOM 948 O LYS A 64 -4.015 2.685 8.809 1.00 1.06 O ATOM 949 CB LYS A 64 -2.312 2.363 11.083 1.00 0.37 C ATOM 950 CG LYS A 64 -2.099 3.880 10.950 1.00 0.47 C ATOM 951 CD LYS A 64 -0.629 4.320 10.966 1.00 2.00 C ATOM 952 CE LYS A 64 0.017 4.285 12.363 1.00 3.10 C ATOM 953 NZ LYS A 64 1.492 4.168 12.299 1.00 4.82 N ATOM 0 H LYS A 64 -0.949 2.631 8.463 1.00 0.56 H new ATOM 0 HA LYS A 64 -2.147 0.508 10.138 1.00 0.46 H new ATOM 0 HB2 LYS A 64 -3.319 2.189 11.462 1.00 0.37 H new ATOM 0 HB3 LYS A 64 -1.619 1.983 11.834 1.00 0.37 H new ATOM 0 HG2 LYS A 64 -2.556 4.218 10.020 1.00 0.47 H new ATOM 0 HG3 LYS A 64 -2.624 4.381 11.764 1.00 0.47 H new ATOM 0 HD2 LYS A 64 -0.060 3.675 10.297 1.00 2.00 H new ATOM 0 HD3 LYS A 64 -0.559 5.333 10.569 1.00 2.00 H new ATOM 0 HE2 LYS A 64 -0.250 5.191 12.907 1.00 3.10 H new ATOM 0 HE3 LYS A 64 -0.388 3.444 12.927 1.00 3.10 H new ATOM 0 HZ1 LYS A 64 1.903 4.450 13.212 1.00 4.82 H new ATOM 0 HZ2 LYS A 64 1.753 3.183 12.091 1.00 4.82 H new ATOM 0 HZ3 LYS A 64 1.857 4.789 11.549 1.00 4.82 H new ATOM 967 N ILE A 65 -3.220 0.847 7.785 1.00 0.31 N ATOM 968 CA ILE A 65 -4.031 0.908 6.584 1.00 0.32 C ATOM 969 C ILE A 65 -5.411 0.293 6.847 1.00 0.42 C ATOM 970 O ILE A 65 -5.550 -0.923 6.963 1.00 0.96 O ATOM 971 CB ILE A 65 -3.304 0.243 5.400 1.00 0.34 C ATOM 972 CG1 ILE A 65 -1.814 0.611 5.348 1.00 0.32 C ATOM 973 CG2 ILE A 65 -4.042 0.668 4.131 1.00 0.38 C ATOM 974 CD1 ILE A 65 -1.044 0.138 4.113 1.00 0.50 C ATOM 0 H ILE A 65 -2.612 0.028 7.807 1.00 0.31 H new ATOM 0 HA ILE A 65 -4.187 1.951 6.309 1.00 0.32 H new ATOM 0 HB ILE A 65 -3.322 -0.841 5.509 1.00 0.34 H new ATOM 0 HG12 ILE A 65 -1.727 1.696 5.412 1.00 0.32 H new ATOM 0 HG13 ILE A 65 -1.328 0.200 6.233 1.00 0.32 H new ATOM 0 HG21 ILE A 65 -3.560 0.219 3.262 1.00 0.38 H new ATOM 0 HG22 ILE A 65 -5.078 0.335 4.184 1.00 0.38 H new ATOM 0 HG23 ILE A 65 -4.014 1.754 4.040 1.00 0.38 H new ATOM 0 HD11 ILE A 65 -0.004 0.456 4.189 1.00 0.50 H new ATOM 0 HD12 ILE A 65 -1.087 -0.949 4.052 1.00 0.50 H new ATOM 0 HD13 ILE A 65 -1.491 0.570 3.218 1.00 0.50 H new ATOM 986 N ILE A 66 -6.449 1.126 6.938 1.00 0.27 N ATOM 987 CA ILE A 66 -7.779 0.705 7.348 1.00 0.31 C ATOM 988 C ILE A 66 -8.598 0.352 6.099 1.00 0.29 C ATOM 989 O ILE A 66 -8.672 1.164 5.170 1.00 0.25 O ATOM 990 CB ILE A 66 -8.449 1.816 8.183 1.00 0.37 C ATOM 991 CG1 ILE A 66 -7.596 2.127 9.429 1.00 0.50 C ATOM 992 CG2 ILE A 66 -9.865 1.391 8.610 1.00 0.45 C ATOM 993 CD1 ILE A 66 -8.100 3.336 10.222 1.00 1.31 C ATOM 0 H ILE A 66 -6.384 2.122 6.726 1.00 0.27 H new ATOM 0 HA ILE A 66 -7.718 -0.182 7.979 1.00 0.31 H new ATOM 0 HB ILE A 66 -8.525 2.713 7.568 1.00 0.37 H new ATOM 0 HG12 ILE A 66 -7.585 1.253 10.080 1.00 0.50 H new ATOM 0 HG13 ILE A 66 -6.566 2.308 9.120 1.00 0.50 H new ATOM 0 HG21 ILE A 66 -10.322 2.187 9.198 1.00 0.45 H new ATOM 0 HG22 ILE A 66 -10.471 1.201 7.724 1.00 0.45 H new ATOM 0 HG23 ILE A 66 -9.807 0.484 9.211 1.00 0.45 H new ATOM 0 HD11 ILE A 66 -7.455 3.499 11.085 1.00 1.31 H new ATOM 0 HD12 ILE A 66 -8.085 4.221 9.585 1.00 1.31 H new ATOM 0 HD13 ILE A 66 -9.119 3.150 10.561 1.00 1.31 H new ATOM 1005 N PRO A 67 -9.238 -0.829 6.053 1.00 0.39 N ATOM 1006 CA PRO A 67 -10.162 -1.172 4.987 1.00 0.47 C ATOM 1007 C PRO A 67 -11.409 -0.300 5.084 1.00 0.49 C ATOM 1008 O PRO A 67 -12.296 -0.587 5.884 1.00 0.70 O ATOM 1009 CB PRO A 67 -10.493 -2.657 5.188 1.00 0.62 C ATOM 1010 CG PRO A 67 -10.289 -2.877 6.685 1.00 0.61 C ATOM 1011 CD PRO A 67 -9.168 -1.901 7.039 1.00 0.50 C ATOM 0 HA PRO A 67 -9.739 -1.002 3.997 1.00 0.47 H new ATOM 0 HB2 PRO A 67 -11.516 -2.883 4.886 1.00 0.62 H new ATOM 0 HB3 PRO A 67 -9.837 -3.296 4.597 1.00 0.62 H new ATOM 0 HG2 PRO A 67 -11.198 -2.667 7.249 1.00 0.61 H new ATOM 0 HG3 PRO A 67 -10.009 -3.907 6.905 1.00 0.61 H new ATOM 0 HD2 PRO A 67 -9.296 -1.511 8.049 1.00 0.50 H new ATOM 0 HD3 PRO A 67 -8.197 -2.395 7.009 1.00 0.50 H new ATOM 1019 N GLU A 68 -11.492 0.743 4.250 1.00 0.49 N ATOM 1020 CA GLU A 68 -12.716 1.517 4.079 1.00 0.65 C ATOM 1021 C GLU A 68 -13.932 0.602 3.894 1.00 1.04 C ATOM 1022 O GLU A 68 -14.924 0.761 4.597 1.00 2.26 O ATOM 1023 CB GLU A 68 -12.586 2.483 2.898 1.00 1.04 C ATOM 1024 CG GLU A 68 -11.454 3.492 3.116 1.00 2.11 C ATOM 1025 CD GLU A 68 -11.715 4.772 2.344 1.00 2.48 C ATOM 1026 OE1 GLU A 68 -11.840 4.701 1.103 1.00 3.23 O ATOM 1027 OE2 GLU A 68 -11.770 5.835 3.003 1.00 3.31 O ATOM 0 H GLU A 68 -10.713 1.069 3.679 1.00 0.49 H new ATOM 0 HA GLU A 68 -12.870 2.100 4.987 1.00 0.65 H new ATOM 0 HB2 GLU A 68 -12.400 1.918 1.984 1.00 1.04 H new ATOM 0 HB3 GLU A 68 -13.527 3.015 2.758 1.00 1.04 H new ATOM 0 HG2 GLU A 68 -11.360 3.716 4.179 1.00 2.11 H new ATOM 0 HG3 GLU A 68 -10.507 3.057 2.797 1.00 2.11 H new