USER MOD reduce.3.24.130724 H: found=0, std=0, add=478, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 479 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 7 TYR OH : rot -15:sc= 0.273 USER MOD Set 1.2: A 50 SER OG : rot -66:sc= 0.377 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.119 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 CYS SG : rot 180:sc= -0.0773 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.119 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0228) USER MOD Single : A 24 ASN : amide:sc= -0.966 X(o=-0.97,f=-0.95) USER MOD Single : A 26 LYS NZ :NH3+ -145:sc= 1.18 (180deg=1.06) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= -0.0254 X(o=-0.025,f=0) USER MOD Single : A 41 SER OG : rot 27:sc= 0.132 USER MOD Single : A 42 LYS NZ :NH3+ -160:sc= -0.953 (180deg=-1.1) USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.11 USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.0188 USER MOD Single : A 52 GLN : amide:sc= 1.18 K(o=1.2,f=-0.14) USER MOD Single : A 53 GLN : amide:sc= -0.0268 K(o=-0.027,f=-1.2) USER MOD Single : A 56 GLN : amide:sc= -0.0946 K(o=-0.095,f=-1) USER MOD Single : A 62 HIS : no HE2:sc= 0.863 K(o=0.86,f=-3.4!) USER MOD Single : A 64 LYS NZ :NH3+ 157:sc= 0.686 (180deg=0.127) USER MOD ----------------------------------------------------------------- ATOM 45 N LYS A 4 -10.340 -5.398 -7.504 1.00 0.79 N ATOM 46 CA LYS A 4 -9.686 -4.148 -7.167 1.00 0.68 C ATOM 47 C LYS A 4 -10.263 -3.656 -5.847 1.00 0.60 C ATOM 48 O LYS A 4 -11.450 -3.845 -5.582 1.00 0.66 O ATOM 49 CB LYS A 4 -9.830 -3.135 -8.313 1.00 0.87 C ATOM 50 CG LYS A 4 -11.263 -2.620 -8.537 1.00 1.13 C ATOM 51 CD LYS A 4 -11.499 -1.256 -7.867 1.00 2.13 C ATOM 52 CE LYS A 4 -10.837 -0.119 -8.668 1.00 3.18 C ATOM 53 NZ LYS A 4 -10.827 1.158 -7.926 1.00 4.53 N ATOM 0 HA LYS A 4 -8.613 -4.288 -7.038 1.00 0.68 H new ATOM 0 HB2 LYS A 4 -9.179 -2.284 -8.112 1.00 0.87 H new ATOM 0 HB3 LYS A 4 -9.476 -3.596 -9.235 1.00 0.87 H new ATOM 0 HG2 LYS A 4 -11.454 -2.536 -9.607 1.00 1.13 H new ATOM 0 HG3 LYS A 4 -11.974 -3.345 -8.142 1.00 1.13 H new ATOM 0 HD2 LYS A 4 -12.570 -1.070 -7.783 1.00 2.13 H new ATOM 0 HD3 LYS A 4 -11.098 -1.272 -6.854 1.00 2.13 H new ATOM 0 HE2 LYS A 4 -9.814 -0.400 -8.916 1.00 3.18 H new ATOM 0 HE3 LYS A 4 -11.368 0.015 -9.610 1.00 3.18 H new ATOM 0 HZ1 LYS A 4 -10.372 1.892 -8.505 1.00 4.53 H new ATOM 0 HZ2 LYS A 4 -11.804 1.442 -7.711 1.00 4.53 H new ATOM 0 HZ3 LYS A 4 -10.298 1.040 -7.038 1.00 4.53 H new ATOM 67 N THR A 5 -9.450 -3.034 -4.994 1.00 0.51 N ATOM 68 CA THR A 5 -9.901 -2.544 -3.699 1.00 0.43 C ATOM 69 C THR A 5 -9.003 -1.401 -3.343 1.00 0.34 C ATOM 70 O THR A 5 -7.899 -1.303 -3.877 1.00 0.45 O ATOM 71 CB THR A 5 -9.814 -3.636 -2.621 1.00 0.50 C ATOM 72 OG1 THR A 5 -10.633 -4.671 -3.064 1.00 0.65 O ATOM 73 CG2 THR A 5 -10.354 -3.212 -1.250 1.00 0.52 C ATOM 0 H THR A 5 -8.463 -2.858 -5.184 1.00 0.51 H new ATOM 0 HA THR A 5 -10.946 -2.238 -3.753 1.00 0.43 H new ATOM 0 HB THR A 5 -8.763 -3.893 -2.489 1.00 0.50 H new ATOM 0 HG1 THR A 5 -10.616 -5.403 -2.413 1.00 0.65 H new ATOM 0 HG21 THR A 5 -10.255 -4.040 -0.548 1.00 0.52 H new ATOM 0 HG22 THR A 5 -9.786 -2.357 -0.884 1.00 0.52 H new ATOM 0 HG23 THR A 5 -11.405 -2.938 -1.342 1.00 0.52 H new ATOM 81 N VAL A 6 -9.474 -0.545 -2.446 1.00 0.31 N ATOM 82 CA VAL A 6 -8.670 0.511 -1.924 1.00 0.27 C ATOM 83 C VAL A 6 -8.854 0.636 -0.418 1.00 0.29 C ATOM 84 O VAL A 6 -9.901 0.272 0.112 1.00 0.49 O ATOM 85 CB VAL A 6 -8.944 1.764 -2.765 1.00 0.31 C ATOM 86 CG1 VAL A 6 -10.428 2.019 -3.035 1.00 0.40 C ATOM 87 CG2 VAL A 6 -8.304 3.036 -2.210 1.00 0.31 C ATOM 0 H VAL A 6 -10.422 -0.577 -2.072 1.00 0.31 H new ATOM 0 HA VAL A 6 -7.602 0.315 -2.017 1.00 0.27 H new ATOM 0 HB VAL A 6 -8.463 1.529 -3.714 1.00 0.31 H new ATOM 0 HG11 VAL A 6 -10.539 2.922 -3.635 1.00 0.40 H new ATOM 0 HG12 VAL A 6 -10.851 1.171 -3.574 1.00 0.40 H new ATOM 0 HG13 VAL A 6 -10.954 2.146 -2.088 1.00 0.40 H new ATOM 0 HG21 VAL A 6 -8.544 3.877 -2.860 1.00 0.31 H new ATOM 0 HG22 VAL A 6 -8.689 3.230 -1.209 1.00 0.31 H new ATOM 0 HG23 VAL A 6 -7.222 2.909 -2.165 1.00 0.31 H new ATOM 97 N TYR A 7 -7.784 1.056 0.261 1.00 0.21 N ATOM 98 CA TYR A 7 -7.667 1.085 1.711 1.00 0.24 C ATOM 99 C TYR A 7 -7.097 2.462 2.081 1.00 0.23 C ATOM 100 O TYR A 7 -6.258 2.978 1.343 1.00 0.32 O ATOM 101 CB TYR A 7 -6.758 -0.074 2.171 1.00 0.26 C ATOM 102 CG TYR A 7 -7.061 -1.458 1.600 1.00 0.31 C ATOM 103 CD1 TYR A 7 -6.691 -1.788 0.279 1.00 1.95 C ATOM 104 CD2 TYR A 7 -7.558 -2.475 2.438 1.00 1.78 C ATOM 105 CE1 TYR A 7 -6.981 -3.061 -0.244 1.00 2.01 C ATOM 106 CE2 TYR A 7 -7.816 -3.759 1.924 1.00 1.76 C ATOM 107 CZ TYR A 7 -7.584 -4.035 0.569 1.00 0.52 C ATOM 108 OH TYR A 7 -7.842 -5.285 0.082 1.00 0.75 O ATOM 0 H TYR A 7 -6.945 1.398 -0.208 1.00 0.21 H new ATOM 0 HA TYR A 7 -8.626 0.948 2.210 1.00 0.24 H new ATOM 0 HB2 TYR A 7 -5.729 0.180 1.916 1.00 0.26 H new ATOM 0 HB3 TYR A 7 -6.811 -0.136 3.258 1.00 0.26 H new ATOM 0 HD1 TYR A 7 -6.182 -1.059 -0.334 1.00 1.95 H new ATOM 0 HD2 TYR A 7 -7.742 -2.268 3.482 1.00 1.78 H new ATOM 0 HE1 TYR A 7 -6.740 -3.290 -1.272 1.00 2.01 H new ATOM 0 HE2 TYR A 7 -8.194 -4.534 2.575 1.00 1.76 H new ATOM 0 HH TYR A 7 -7.775 -5.275 -0.896 1.00 0.75 H new ATOM 118 N ARG A 8 -7.546 3.087 3.173 1.00 0.18 N ATOM 119 CA ARG A 8 -7.049 4.401 3.590 1.00 0.21 C ATOM 120 C ARG A 8 -5.760 4.201 4.373 1.00 0.19 C ATOM 121 O ARG A 8 -5.719 3.301 5.206 1.00 0.32 O ATOM 122 CB ARG A 8 -8.060 5.119 4.502 1.00 0.35 C ATOM 123 CG ARG A 8 -8.899 6.157 3.754 1.00 0.73 C ATOM 124 CD ARG A 8 -9.762 6.949 4.755 1.00 1.16 C ATOM 125 NE ARG A 8 -10.689 7.876 4.078 1.00 1.79 N ATOM 126 CZ ARG A 8 -11.737 7.482 3.337 1.00 2.85 C ATOM 127 NH1 ARG A 8 -12.072 6.196 3.329 1.00 3.92 N ATOM 128 NH2 ARG A 8 -12.432 8.351 2.596 1.00 3.90 N ATOM 0 H ARG A 8 -8.260 2.699 3.790 1.00 0.18 H new ATOM 0 HA ARG A 8 -6.888 5.009 2.700 1.00 0.21 H new ATOM 0 HB2 ARG A 8 -8.722 4.381 4.955 1.00 0.35 H new ATOM 0 HB3 ARG A 8 -7.525 5.609 5.316 1.00 0.35 H new ATOM 0 HG2 ARG A 8 -8.248 6.836 3.204 1.00 0.73 H new ATOM 0 HG3 ARG A 8 -9.537 5.663 3.021 1.00 0.73 H new ATOM 0 HD2 ARG A 8 -10.332 6.253 5.371 1.00 1.16 H new ATOM 0 HD3 ARG A 8 -9.113 7.512 5.426 1.00 1.16 H new ATOM 0 HE ARG A 8 -10.524 8.877 4.179 1.00 1.79 H new ATOM 0 HH11 ARG A 8 -11.536 5.526 3.880 1.00 3.92 H new ATOM 0 HH12 ARG A 8 -12.865 5.879 2.772 1.00 3.92 H new ATOM 0 HH21 ARG A 8 -12.170 9.337 2.586 1.00 3.90 H new ATOM 0 HH22 ARG A 8 -13.225 8.028 2.041 1.00 3.90 H new ATOM 142 N VAL A 9 -4.738 5.032 4.130 1.00 0.32 N ATOM 143 CA VAL A 9 -3.458 4.980 4.828 1.00 0.33 C ATOM 144 C VAL A 9 -3.178 6.314 5.509 1.00 0.37 C ATOM 145 O VAL A 9 -3.422 7.362 4.915 1.00 0.48 O ATOM 146 CB VAL A 9 -2.320 4.589 3.868 1.00 0.42 C ATOM 147 CG1 VAL A 9 -2.278 5.414 2.577 1.00 0.52 C ATOM 148 CG2 VAL A 9 -0.961 4.679 4.569 1.00 0.47 C ATOM 0 H VAL A 9 -4.784 5.771 3.429 1.00 0.32 H new ATOM 0 HA VAL A 9 -3.512 4.209 5.597 1.00 0.33 H new ATOM 0 HB VAL A 9 -2.532 3.560 3.579 1.00 0.42 H new ATOM 0 HG11 VAL A 9 -1.448 5.076 1.956 1.00 0.52 H new ATOM 0 HG12 VAL A 9 -3.214 5.286 2.033 1.00 0.52 H new ATOM 0 HG13 VAL A 9 -2.142 6.467 2.823 1.00 0.52 H new ATOM 0 HG21 VAL A 9 -0.172 4.398 3.871 1.00 0.47 H new ATOM 0 HG22 VAL A 9 -0.795 5.700 4.912 1.00 0.47 H new ATOM 0 HG23 VAL A 9 -0.947 4.003 5.424 1.00 0.47 H new ATOM 158 N ASP A 10 -2.617 6.252 6.722 1.00 0.35 N ATOM 159 CA ASP A 10 -2.209 7.404 7.497 1.00 0.40 C ATOM 160 C ASP A 10 -0.887 7.046 8.165 1.00 0.38 C ATOM 161 O ASP A 10 -0.609 5.863 8.380 1.00 0.43 O ATOM 162 CB ASP A 10 -3.276 7.710 8.553 1.00 0.54 C ATOM 163 CG ASP A 10 -4.501 8.386 7.949 1.00 1.31 C ATOM 164 OD1 ASP A 10 -4.424 9.620 7.770 1.00 1.56 O ATOM 165 OD2 ASP A 10 -5.487 7.659 7.692 1.00 2.86 O ATOM 0 H ASP A 10 -2.434 5.367 7.196 1.00 0.35 H new ATOM 0 HA ASP A 10 -2.091 8.287 6.868 1.00 0.40 H new ATOM 0 HB2 ASP A 10 -3.578 6.784 9.042 1.00 0.54 H new ATOM 0 HB3 ASP A 10 -2.850 8.353 9.323 1.00 0.54 H new ATOM 170 N GLY A 11 -0.083 8.060 8.491 1.00 0.54 N ATOM 171 CA GLY A 11 1.183 7.923 9.194 1.00 0.64 C ATOM 172 C GLY A 11 2.298 8.640 8.437 1.00 0.68 C ATOM 173 O GLY A 11 2.662 9.761 8.784 1.00 1.42 O ATOM 0 H GLY A 11 -0.307 9.029 8.263 1.00 0.54 H new ATOM 0 HA2 GLY A 11 1.094 8.336 10.199 1.00 0.64 H new ATOM 0 HA3 GLY A 11 1.431 6.867 9.305 1.00 0.64 H new ATOM 177 N LEU A 12 2.854 7.985 7.415 1.00 0.72 N ATOM 178 CA LEU A 12 3.994 8.511 6.673 1.00 0.73 C ATOM 179 C LEU A 12 3.550 9.628 5.730 1.00 0.83 C ATOM 180 O LEU A 12 2.377 9.704 5.363 1.00 1.24 O ATOM 181 CB LEU A 12 4.732 7.376 5.938 1.00 1.13 C ATOM 182 CG LEU A 12 4.124 6.919 4.596 1.00 1.52 C ATOM 183 CD1 LEU A 12 4.417 7.871 3.422 1.00 2.67 C ATOM 184 CD2 LEU A 12 4.724 5.554 4.256 1.00 2.54 C ATOM 0 H LEU A 12 2.525 7.079 7.082 1.00 0.72 H new ATOM 0 HA LEU A 12 4.704 8.950 7.374 1.00 0.73 H new ATOM 0 HB2 LEU A 12 5.758 7.697 5.757 1.00 1.13 H new ATOM 0 HB3 LEU A 12 4.780 6.513 6.603 1.00 1.13 H new ATOM 0 HG LEU A 12 3.042 6.895 4.723 1.00 1.52 H new ATOM 0 HD11 LEU A 12 3.957 7.481 2.514 1.00 2.67 H new ATOM 0 HD12 LEU A 12 4.008 8.857 3.642 1.00 2.67 H new ATOM 0 HD13 LEU A 12 5.495 7.950 3.277 1.00 2.67 H new ATOM 0 HD21 LEU A 12 4.313 5.202 3.310 1.00 2.54 H new ATOM 0 HD22 LEU A 12 5.807 5.644 4.171 1.00 2.54 H new ATOM 0 HD23 LEU A 12 4.480 4.843 5.045 1.00 2.54 H new ATOM 196 N SER A 13 4.496 10.456 5.279 1.00 1.02 N ATOM 197 CA SER A 13 4.254 11.427 4.221 1.00 1.43 C ATOM 198 C SER A 13 5.569 11.726 3.498 1.00 1.03 C ATOM 199 O SER A 13 6.319 12.608 3.910 1.00 1.25 O ATOM 200 CB SER A 13 3.590 12.683 4.798 1.00 2.27 C ATOM 201 OG SER A 13 3.138 13.515 3.746 1.00 3.70 O ATOM 0 H SER A 13 5.450 10.468 5.640 1.00 1.02 H new ATOM 0 HA SER A 13 3.561 11.020 3.484 1.00 1.43 H new ATOM 0 HB2 SER A 13 2.752 12.402 5.436 1.00 2.27 H new ATOM 0 HB3 SER A 13 4.299 13.225 5.423 1.00 2.27 H new ATOM 0 HG SER A 13 2.713 14.315 4.121 1.00 3.70 H new ATOM 207 N CYS A 14 5.870 10.970 2.435 1.00 0.86 N ATOM 208 CA CYS A 14 7.061 11.173 1.616 1.00 0.78 C ATOM 209 C CYS A 14 6.930 10.405 0.299 1.00 0.74 C ATOM 210 O CYS A 14 6.656 9.204 0.304 1.00 0.72 O ATOM 211 CB CYS A 14 8.315 10.713 2.368 1.00 0.95 C ATOM 212 SG CYS A 14 9.743 10.934 1.282 1.00 1.91 S ATOM 0 H CYS A 14 5.286 10.195 2.120 1.00 0.86 H new ATOM 0 HA CYS A 14 7.155 12.237 1.400 1.00 0.78 H new ATOM 0 HB2 CYS A 14 8.442 11.291 3.284 1.00 0.95 H new ATOM 0 HB3 CYS A 14 8.219 9.668 2.661 1.00 0.95 H new ATOM 0 HG CYS A 14 10.821 10.552 1.900 1.00 1.91 H new ATOM 218 N THR A 15 7.131 11.082 -0.835 1.00 0.83 N ATOM 219 CA THR A 15 7.074 10.491 -2.162 1.00 0.83 C ATOM 220 C THR A 15 7.932 9.226 -2.257 1.00 0.77 C ATOM 221 O THR A 15 7.482 8.209 -2.775 1.00 0.75 O ATOM 222 CB THR A 15 7.519 11.558 -3.172 1.00 0.93 C ATOM 223 OG1 THR A 15 6.975 12.805 -2.779 1.00 1.29 O ATOM 224 CG2 THR A 15 7.075 11.220 -4.597 1.00 1.43 C ATOM 0 H THR A 15 7.342 12.080 -0.849 1.00 0.83 H new ATOM 0 HA THR A 15 6.054 10.175 -2.383 1.00 0.83 H new ATOM 0 HB THR A 15 8.608 11.598 -3.177 1.00 0.93 H new ATOM 0 HG1 THR A 15 7.252 13.498 -3.414 1.00 1.29 H new ATOM 0 HG21 THR A 15 7.411 12.002 -5.278 1.00 1.43 H new ATOM 0 HG22 THR A 15 7.509 10.266 -4.897 1.00 1.43 H new ATOM 0 HG23 THR A 15 5.988 11.151 -4.633 1.00 1.43 H new ATOM 232 N ASN A 16 9.163 9.268 -1.735 1.00 0.78 N ATOM 233 CA ASN A 16 10.047 8.114 -1.734 1.00 0.78 C ATOM 234 C ASN A 16 9.423 6.940 -0.982 1.00 0.62 C ATOM 235 O ASN A 16 9.542 5.794 -1.412 1.00 0.55 O ATOM 236 CB ASN A 16 11.432 8.452 -1.162 1.00 0.92 C ATOM 237 CG ASN A 16 12.377 8.964 -2.243 1.00 1.79 C ATOM 238 OD1 ASN A 16 13.002 8.176 -2.945 1.00 2.64 O ATOM 239 ND2 ASN A 16 12.496 10.279 -2.397 1.00 2.68 N ATOM 0 H ASN A 16 9.566 10.101 -1.306 1.00 0.78 H new ATOM 0 HA ASN A 16 10.185 7.819 -2.774 1.00 0.78 H new ATOM 0 HB2 ASN A 16 11.330 9.206 -0.381 1.00 0.92 H new ATOM 0 HB3 ASN A 16 11.860 7.565 -0.695 1.00 0.92 H new ATOM 0 HD21 ASN A 16 13.119 10.654 -3.112 1.00 2.68 H new ATOM 0 HD22 ASN A 16 11.965 10.913 -1.800 1.00 2.68 H new ATOM 246 N CYS A 17 8.750 7.213 0.139 1.00 0.61 N ATOM 247 CA CYS A 17 8.082 6.162 0.894 1.00 0.51 C ATOM 248 C CYS A 17 6.939 5.586 0.070 1.00 0.46 C ATOM 249 O CYS A 17 6.809 4.369 -0.015 1.00 0.40 O ATOM 250 CB CYS A 17 7.547 6.673 2.229 1.00 0.58 C ATOM 251 SG CYS A 17 8.837 6.657 3.491 1.00 0.84 S ATOM 0 H CYS A 17 8.656 8.147 0.538 1.00 0.61 H new ATOM 0 HA CYS A 17 8.818 5.386 1.106 1.00 0.51 H new ATOM 0 HB2 CYS A 17 7.164 7.686 2.108 1.00 0.58 H new ATOM 0 HB3 CYS A 17 6.710 6.053 2.551 1.00 0.58 H new ATOM 0 HG CYS A 17 8.352 7.099 4.613 1.00 0.84 H new ATOM 257 N ALA A 18 6.117 6.446 -0.541 1.00 0.53 N ATOM 258 CA ALA A 18 5.045 5.999 -1.425 1.00 0.55 C ATOM 259 C ALA A 18 5.605 5.093 -2.530 1.00 0.53 C ATOM 260 O ALA A 18 5.101 3.994 -2.754 1.00 0.48 O ATOM 261 CB ALA A 18 4.307 7.207 -2.012 1.00 0.66 C ATOM 0 H ALA A 18 6.178 7.459 -0.436 1.00 0.53 H new ATOM 0 HA ALA A 18 4.329 5.414 -0.848 1.00 0.55 H new ATOM 0 HB1 ALA A 18 3.509 6.862 -2.670 1.00 0.66 H new ATOM 0 HB2 ALA A 18 3.879 7.800 -1.204 1.00 0.66 H new ATOM 0 HB3 ALA A 18 5.007 7.820 -2.581 1.00 0.66 H new ATOM 267 N ALA A 19 6.674 5.546 -3.189 1.00 0.62 N ATOM 268 CA ALA A 19 7.341 4.803 -4.249 1.00 0.64 C ATOM 269 C ALA A 19 7.797 3.432 -3.740 1.00 0.55 C ATOM 270 O ALA A 19 7.503 2.394 -4.336 1.00 0.54 O ATOM 271 CB ALA A 19 8.521 5.615 -4.790 1.00 0.74 C ATOM 0 H ALA A 19 7.103 6.451 -2.995 1.00 0.62 H new ATOM 0 HA ALA A 19 6.637 4.635 -5.064 1.00 0.64 H new ATOM 0 HB1 ALA A 19 9.016 5.054 -5.583 1.00 0.74 H new ATOM 0 HB2 ALA A 19 8.158 6.563 -5.188 1.00 0.74 H new ATOM 0 HB3 ALA A 19 9.230 5.807 -3.985 1.00 0.74 H new ATOM 277 N LYS A 20 8.520 3.432 -2.616 1.00 0.53 N ATOM 278 CA LYS A 20 9.010 2.211 -2.001 1.00 0.49 C ATOM 279 C LYS A 20 7.847 1.268 -1.691 1.00 0.33 C ATOM 280 O LYS A 20 7.919 0.084 -2.019 1.00 0.36 O ATOM 281 CB LYS A 20 9.855 2.554 -0.765 1.00 0.62 C ATOM 282 CG LYS A 20 10.522 1.305 -0.174 1.00 0.66 C ATOM 283 CD LYS A 20 11.713 1.719 0.701 1.00 1.12 C ATOM 284 CE LYS A 20 12.378 0.530 1.410 1.00 1.48 C ATOM 285 NZ LYS A 20 12.855 -0.506 0.468 1.00 2.80 N ATOM 0 H LYS A 20 8.778 4.281 -2.113 1.00 0.53 H new ATOM 0 HA LYS A 20 9.661 1.679 -2.695 1.00 0.49 H new ATOM 0 HB2 LYS A 20 10.620 3.282 -1.037 1.00 0.62 H new ATOM 0 HB3 LYS A 20 9.223 3.022 -0.010 1.00 0.62 H new ATOM 0 HG2 LYS A 20 9.801 0.742 0.419 1.00 0.66 H new ATOM 0 HG3 LYS A 20 10.858 0.647 -0.975 1.00 0.66 H new ATOM 0 HD2 LYS A 20 12.453 2.226 0.082 1.00 1.12 H new ATOM 0 HD3 LYS A 20 11.376 2.438 1.448 1.00 1.12 H new ATOM 0 HE2 LYS A 20 13.219 0.890 2.003 1.00 1.48 H new ATOM 0 HE3 LYS A 20 11.667 0.083 2.105 1.00 1.48 H new ATOM 0 HZ1 LYS A 20 13.339 -1.259 0.997 1.00 2.80 H new ATOM 0 HZ2 LYS A 20 12.045 -0.909 -0.044 1.00 2.80 H new ATOM 0 HZ3 LYS A 20 13.517 -0.079 -0.211 1.00 2.80 H new ATOM 299 N PHE A 21 6.775 1.790 -1.088 1.00 0.27 N ATOM 300 CA PHE A 21 5.532 1.060 -0.901 1.00 0.29 C ATOM 301 C PHE A 21 5.071 0.416 -2.206 1.00 0.32 C ATOM 302 O PHE A 21 4.981 -0.808 -2.259 1.00 0.37 O ATOM 303 CB PHE A 21 4.435 1.965 -0.322 1.00 0.30 C ATOM 304 CG PHE A 21 4.140 1.680 1.130 1.00 0.77 C ATOM 305 CD1 PHE A 21 3.391 0.539 1.478 1.00 1.70 C ATOM 306 CD2 PHE A 21 4.662 2.511 2.134 1.00 2.35 C ATOM 307 CE1 PHE A 21 3.082 0.290 2.825 1.00 1.86 C ATOM 308 CE2 PHE A 21 4.422 2.210 3.483 1.00 2.69 C ATOM 309 CZ PHE A 21 3.551 1.163 3.820 1.00 1.66 C ATOM 0 H PHE A 21 6.752 2.739 -0.715 1.00 0.27 H new ATOM 0 HA PHE A 21 5.724 0.265 -0.181 1.00 0.29 H new ATOM 0 HB2 PHE A 21 4.738 3.007 -0.428 1.00 0.30 H new ATOM 0 HB3 PHE A 21 3.522 1.838 -0.904 1.00 0.30 H new ATOM 0 HD1 PHE A 21 3.055 -0.143 0.711 1.00 1.70 H new ATOM 0 HD2 PHE A 21 5.247 3.379 1.869 1.00 2.35 H new ATOM 0 HE1 PHE A 21 2.486 -0.569 3.095 1.00 1.86 H new ATOM 0 HE2 PHE A 21 4.906 2.783 4.260 1.00 2.69 H new ATOM 0 HZ PHE A 21 3.241 1.028 4.846 1.00 1.66 H new ATOM 319 N GLU A 22 4.753 1.202 -3.244 1.00 0.34 N ATOM 320 CA GLU A 22 4.146 0.625 -4.440 1.00 0.42 C ATOM 321 C GLU A 22 5.032 -0.451 -5.045 1.00 0.36 C ATOM 322 O GLU A 22 4.531 -1.477 -5.492 1.00 0.37 O ATOM 323 CB GLU A 22 3.745 1.656 -5.497 1.00 0.55 C ATOM 324 CG GLU A 22 4.867 2.296 -6.319 1.00 0.62 C ATOM 325 CD GLU A 22 4.296 2.956 -7.564 1.00 1.31 C ATOM 326 OE1 GLU A 22 3.787 2.181 -8.408 1.00 2.61 O ATOM 327 OE2 GLU A 22 4.364 4.198 -7.645 1.00 2.28 O ATOM 0 H GLU A 22 4.902 2.210 -3.277 1.00 0.34 H new ATOM 0 HA GLU A 22 3.216 0.170 -4.099 1.00 0.42 H new ATOM 0 HB2 GLU A 22 3.052 1.177 -6.189 1.00 0.55 H new ATOM 0 HB3 GLU A 22 3.196 2.454 -4.998 1.00 0.55 H new ATOM 0 HG2 GLU A 22 5.393 3.036 -5.715 1.00 0.62 H new ATOM 0 HG3 GLU A 22 5.597 1.538 -6.603 1.00 0.62 H new ATOM 334 N ARG A 23 6.343 -0.221 -5.053 1.00 0.32 N ATOM 335 CA ARG A 23 7.288 -1.237 -5.481 1.00 0.33 C ATOM 336 C ARG A 23 7.127 -2.489 -4.615 1.00 0.32 C ATOM 337 O ARG A 23 6.972 -3.582 -5.150 1.00 0.35 O ATOM 338 CB ARG A 23 8.712 -0.679 -5.421 1.00 0.38 C ATOM 339 CG ARG A 23 9.685 -1.713 -5.991 1.00 0.72 C ATOM 340 CD ARG A 23 11.121 -1.205 -5.926 1.00 1.17 C ATOM 341 NE ARG A 23 12.039 -2.265 -6.364 1.00 1.79 N ATOM 342 CZ ARG A 23 13.255 -2.046 -6.880 1.00 2.34 C ATOM 343 NH1 ARG A 23 13.796 -0.824 -6.792 1.00 2.76 N ATOM 344 NH2 ARG A 23 13.919 -3.035 -7.485 1.00 3.06 N ATOM 0 H ARG A 23 6.770 0.660 -4.767 1.00 0.32 H new ATOM 0 HA ARG A 23 7.088 -1.520 -6.514 1.00 0.33 H new ATOM 0 HB2 ARG A 23 8.775 0.249 -5.989 1.00 0.38 H new ATOM 0 HB3 ARG A 23 8.978 -0.441 -4.391 1.00 0.38 H new ATOM 0 HG2 ARG A 23 9.599 -2.645 -5.432 1.00 0.72 H new ATOM 0 HG3 ARG A 23 9.421 -1.936 -7.025 1.00 0.72 H new ATOM 0 HD2 ARG A 23 11.235 -0.326 -6.560 1.00 1.17 H new ATOM 0 HD3 ARG A 23 11.363 -0.898 -4.909 1.00 1.17 H new ATOM 0 HE ARG A 23 11.729 -3.232 -6.269 1.00 1.79 H new ATOM 0 HH11 ARG A 23 13.282 -0.071 -6.335 1.00 2.76 H new ATOM 0 HH12 ARG A 23 14.722 -0.647 -7.182 1.00 2.76 H new ATOM 0 HH21 ARG A 23 13.500 -3.962 -7.556 1.00 3.06 H new ATOM 0 HH22 ARG A 23 14.845 -2.863 -7.876 1.00 3.06 H new ATOM 358 N ASN A 24 7.141 -2.342 -3.287 1.00 0.29 N ATOM 359 CA ASN A 24 6.969 -3.476 -2.382 1.00 0.29 C ATOM 360 C ASN A 24 5.689 -4.244 -2.732 1.00 0.34 C ATOM 361 O ASN A 24 5.701 -5.468 -2.797 1.00 0.39 O ATOM 362 CB ASN A 24 6.979 -3.022 -0.910 1.00 0.35 C ATOM 363 CG ASN A 24 7.692 -4.015 0.003 1.00 1.14 C ATOM 364 OD1 ASN A 24 7.667 -5.220 -0.212 1.00 2.69 O ATOM 365 ND2 ASN A 24 8.337 -3.515 1.057 1.00 0.98 N ATOM 0 H ASN A 24 7.270 -1.446 -2.817 1.00 0.29 H new ATOM 0 HA ASN A 24 7.813 -4.153 -2.510 1.00 0.29 H new ATOM 0 HB2 ASN A 24 7.467 -2.050 -0.836 1.00 0.35 H new ATOM 0 HB3 ASN A 24 5.953 -2.890 -0.567 1.00 0.35 H new ATOM 0 HD21 ASN A 24 8.821 -4.139 1.702 1.00 0.98 H new ATOM 0 HD22 ASN A 24 8.346 -2.508 1.219 1.00 0.98 H new ATOM 372 N VAL A 25 4.594 -3.525 -3.008 1.00 0.32 N ATOM 373 CA VAL A 25 3.348 -4.128 -3.474 1.00 0.32 C ATOM 374 C VAL A 25 3.549 -4.863 -4.800 1.00 0.34 C ATOM 375 O VAL A 25 3.179 -6.026 -4.928 1.00 0.36 O ATOM 376 CB VAL A 25 2.220 -3.080 -3.558 1.00 0.33 C ATOM 377 CG1 VAL A 25 0.899 -3.737 -3.972 1.00 0.33 C ATOM 378 CG2 VAL A 25 2.009 -2.400 -2.204 1.00 0.34 C ATOM 0 H VAL A 25 4.551 -2.510 -2.913 1.00 0.32 H new ATOM 0 HA VAL A 25 3.040 -4.873 -2.740 1.00 0.32 H new ATOM 0 HB VAL A 25 2.519 -2.342 -4.302 1.00 0.33 H new ATOM 0 HG11 VAL A 25 0.117 -2.980 -4.025 1.00 0.33 H new ATOM 0 HG12 VAL A 25 1.016 -4.206 -4.949 1.00 0.33 H new ATOM 0 HG13 VAL A 25 0.623 -4.493 -3.237 1.00 0.33 H new ATOM 0 HG21 VAL A 25 1.209 -1.665 -2.287 1.00 0.34 H new ATOM 0 HG22 VAL A 25 1.738 -3.148 -1.459 1.00 0.34 H new ATOM 0 HG23 VAL A 25 2.929 -1.902 -1.900 1.00 0.34 H new ATOM 388 N LYS A 26 4.124 -4.197 -5.798 1.00 0.36 N ATOM 389 CA LYS A 26 4.414 -4.765 -7.103 1.00 0.38 C ATOM 390 C LYS A 26 5.239 -6.056 -6.985 1.00 0.37 C ATOM 391 O LYS A 26 5.018 -6.991 -7.749 1.00 0.43 O ATOM 392 CB LYS A 26 5.087 -3.665 -7.934 1.00 0.41 C ATOM 393 CG LYS A 26 4.034 -2.678 -8.462 1.00 0.53 C ATOM 394 CD LYS A 26 4.722 -1.417 -9.000 1.00 0.56 C ATOM 395 CE LYS A 26 3.894 -0.691 -10.077 1.00 0.64 C ATOM 396 NZ LYS A 26 2.729 0.043 -9.533 1.00 1.86 N ATOM 0 H LYS A 26 4.407 -3.221 -5.715 1.00 0.36 H new ATOM 0 HA LYS A 26 3.503 -5.080 -7.612 1.00 0.38 H new ATOM 0 HB2 LYS A 26 5.819 -3.135 -7.324 1.00 0.41 H new ATOM 0 HB3 LYS A 26 5.629 -4.110 -8.768 1.00 0.41 H new ATOM 0 HG2 LYS A 26 3.447 -3.147 -9.252 1.00 0.53 H new ATOM 0 HG3 LYS A 26 3.340 -2.412 -7.664 1.00 0.53 H new ATOM 0 HD2 LYS A 26 4.912 -0.733 -8.173 1.00 0.56 H new ATOM 0 HD3 LYS A 26 5.692 -1.689 -9.417 1.00 0.56 H new ATOM 0 HE2 LYS A 26 4.538 0.009 -10.608 1.00 0.64 H new ATOM 0 HE3 LYS A 26 3.545 -1.420 -10.808 1.00 0.64 H new ATOM 0 HZ1 LYS A 26 1.942 -0.004 -10.211 1.00 1.86 H new ATOM 0 HZ2 LYS A 26 2.437 -0.388 -8.632 1.00 1.86 H new ATOM 0 HZ3 LYS A 26 2.989 1.037 -9.373 1.00 1.86 H new ATOM 410 N GLU A 27 6.149 -6.133 -6.010 1.00 0.34 N ATOM 411 CA GLU A 27 6.912 -7.338 -5.693 1.00 0.36 C ATOM 412 C GLU A 27 6.082 -8.450 -5.000 1.00 0.45 C ATOM 413 O GLU A 27 6.668 -9.423 -4.533 1.00 0.91 O ATOM 414 CB GLU A 27 8.167 -6.929 -4.900 1.00 0.38 C ATOM 415 CG GLU A 27 9.125 -6.075 -5.771 1.00 0.59 C ATOM 416 CD GLU A 27 10.397 -5.577 -5.079 1.00 1.13 C ATOM 417 OE1 GLU A 27 10.700 -6.078 -3.976 1.00 2.11 O ATOM 418 OE2 GLU A 27 11.064 -4.695 -5.679 1.00 2.75 O ATOM 0 H GLU A 27 6.379 -5.342 -5.408 1.00 0.34 H new ATOM 0 HA GLU A 27 7.216 -7.807 -6.629 1.00 0.36 H new ATOM 0 HB2 GLU A 27 7.874 -6.364 -4.015 1.00 0.38 H new ATOM 0 HB3 GLU A 27 8.687 -7.821 -4.550 1.00 0.38 H new ATOM 0 HG2 GLU A 27 9.415 -6.664 -6.641 1.00 0.59 H new ATOM 0 HG3 GLU A 27 8.574 -5.210 -6.141 1.00 0.59 H new ATOM 425 N ILE A 28 4.746 -8.339 -4.931 1.00 0.39 N ATOM 426 CA ILE A 28 3.829 -9.390 -4.462 1.00 0.40 C ATOM 427 C ILE A 28 3.085 -10.031 -5.646 1.00 0.45 C ATOM 428 O ILE A 28 2.175 -9.444 -6.230 1.00 0.79 O ATOM 429 CB ILE A 28 2.773 -8.834 -3.493 1.00 0.38 C ATOM 430 CG1 ILE A 28 3.363 -8.026 -2.328 1.00 0.39 C ATOM 431 CG2 ILE A 28 1.846 -9.945 -2.965 1.00 0.47 C ATOM 432 CD1 ILE A 28 2.298 -7.184 -1.616 1.00 1.23 C ATOM 0 H ILE A 28 4.258 -7.487 -5.209 1.00 0.39 H new ATOM 0 HA ILE A 28 4.443 -10.130 -3.948 1.00 0.40 H new ATOM 0 HB ILE A 28 2.183 -8.134 -4.085 1.00 0.38 H new ATOM 0 HG12 ILE A 28 3.826 -8.706 -1.613 1.00 0.39 H new ATOM 0 HG13 ILE A 28 4.151 -7.373 -2.702 1.00 0.39 H new ATOM 0 HG21 ILE A 28 1.113 -9.514 -2.283 1.00 0.47 H new ATOM 0 HG22 ILE A 28 1.330 -10.417 -3.801 1.00 0.47 H new ATOM 0 HG23 ILE A 28 2.438 -10.692 -2.436 1.00 0.47 H new ATOM 0 HD11 ILE A 28 2.759 -6.629 -0.799 1.00 1.23 H new ATOM 0 HD12 ILE A 28 1.854 -6.485 -2.324 1.00 1.23 H new ATOM 0 HD13 ILE A 28 1.523 -7.839 -1.218 1.00 1.23 H new ATOM 444 N GLU A 29 3.379 -11.297 -5.905 1.00 0.45 N ATOM 445 CA GLU A 29 2.819 -12.149 -6.939 1.00 0.51 C ATOM 446 C GLU A 29 1.293 -12.198 -6.936 1.00 0.72 C ATOM 447 O GLU A 29 0.653 -12.315 -7.977 1.00 1.95 O ATOM 448 CB GLU A 29 3.390 -13.556 -6.730 1.00 0.67 C ATOM 449 CG GLU A 29 4.802 -13.742 -7.305 1.00 0.76 C ATOM 450 CD GLU A 29 5.867 -12.932 -6.578 1.00 2.19 C ATOM 451 OE1 GLU A 29 5.625 -12.621 -5.390 1.00 3.62 O ATOM 452 OE2 GLU A 29 6.895 -12.648 -7.228 1.00 2.95 O ATOM 0 H GLU A 29 4.074 -11.794 -5.349 1.00 0.45 H new ATOM 0 HA GLU A 29 3.094 -11.735 -7.909 1.00 0.51 H new ATOM 0 HB2 GLU A 29 3.410 -13.775 -5.662 1.00 0.67 H new ATOM 0 HB3 GLU A 29 2.721 -14.282 -7.192 1.00 0.67 H new ATOM 0 HG2 GLU A 29 5.067 -14.798 -7.261 1.00 0.76 H new ATOM 0 HG3 GLU A 29 4.797 -13.459 -8.357 1.00 0.76 H new ATOM 459 N GLY A 30 0.723 -12.160 -5.738 1.00 0.74 N ATOM 460 CA GLY A 30 -0.717 -12.175 -5.523 1.00 0.79 C ATOM 461 C GLY A 30 -1.402 -10.954 -6.142 1.00 0.69 C ATOM 462 O GLY A 30 -2.572 -11.014 -6.517 1.00 0.85 O ATOM 0 H GLY A 30 1.260 -12.117 -4.872 1.00 0.74 H new ATOM 0 HA2 GLY A 30 -1.138 -13.084 -5.953 1.00 0.79 H new ATOM 0 HA3 GLY A 30 -0.924 -12.203 -4.453 1.00 0.79 H new ATOM 466 N VAL A 31 -0.701 -9.820 -6.214 1.00 0.53 N ATOM 467 CA VAL A 31 -1.251 -8.597 -6.768 1.00 0.49 C ATOM 468 C VAL A 31 -1.007 -8.573 -8.280 1.00 0.48 C ATOM 469 O VAL A 31 -0.313 -9.427 -8.827 1.00 0.71 O ATOM 470 CB VAL A 31 -0.652 -7.404 -5.995 1.00 0.58 C ATOM 471 CG1 VAL A 31 0.456 -6.660 -6.741 1.00 0.70 C ATOM 472 CG2 VAL A 31 -1.732 -6.401 -5.597 1.00 0.89 C ATOM 0 H VAL A 31 0.262 -9.732 -5.888 1.00 0.53 H new ATOM 0 HA VAL A 31 -2.332 -8.534 -6.646 1.00 0.49 H new ATOM 0 HB VAL A 31 -0.201 -7.854 -5.110 1.00 0.58 H new ATOM 0 HG11 VAL A 31 0.820 -5.837 -6.126 1.00 0.70 H new ATOM 0 HG12 VAL A 31 1.277 -7.346 -6.952 1.00 0.70 H new ATOM 0 HG13 VAL A 31 0.063 -6.266 -7.678 1.00 0.70 H new ATOM 0 HG21 VAL A 31 -1.277 -5.573 -5.054 1.00 0.89 H new ATOM 0 HG22 VAL A 31 -2.224 -6.021 -6.493 1.00 0.89 H new ATOM 0 HG23 VAL A 31 -2.468 -6.892 -4.960 1.00 0.89 H new ATOM 482 N THR A 32 -1.586 -7.595 -8.972 1.00 0.49 N ATOM 483 CA THR A 32 -1.299 -7.325 -10.371 1.00 0.52 C ATOM 484 C THR A 32 -0.914 -5.859 -10.483 1.00 0.53 C ATOM 485 O THR A 32 0.210 -5.559 -10.877 1.00 0.61 O ATOM 486 CB THR A 32 -2.494 -7.719 -11.247 1.00 0.55 C ATOM 487 OG1 THR A 32 -2.845 -9.057 -10.958 1.00 0.61 O ATOM 488 CG2 THR A 32 -2.167 -7.608 -12.738 1.00 0.66 C ATOM 0 H THR A 32 -2.276 -6.962 -8.568 1.00 0.49 H new ATOM 0 HA THR A 32 -0.466 -7.926 -10.736 1.00 0.52 H new ATOM 0 HB THR A 32 -3.316 -7.038 -11.028 1.00 0.55 H new ATOM 0 HG1 THR A 32 -3.610 -9.321 -11.511 1.00 0.61 H new ATOM 0 HG21 THR A 32 -3.040 -7.896 -13.324 1.00 0.66 H new ATOM 0 HG22 THR A 32 -1.894 -6.580 -12.975 1.00 0.66 H new ATOM 0 HG23 THR A 32 -1.334 -8.269 -12.978 1.00 0.66 H new ATOM 496 N GLU A 33 -1.822 -4.957 -10.093 1.00 0.48 N ATOM 497 CA GLU A 33 -1.510 -3.534 -10.025 1.00 0.52 C ATOM 498 C GLU A 33 -1.738 -2.956 -8.636 1.00 0.50 C ATOM 499 O GLU A 33 -2.412 -3.550 -7.800 1.00 0.77 O ATOM 500 CB GLU A 33 -2.343 -2.800 -11.074 1.00 0.57 C ATOM 501 CG GLU A 33 -1.617 -2.878 -12.415 1.00 0.81 C ATOM 502 CD GLU A 33 -0.754 -1.637 -12.635 1.00 1.91 C ATOM 503 OE1 GLU A 33 -0.037 -1.258 -11.676 1.00 3.50 O ATOM 504 OE2 GLU A 33 -0.855 -1.071 -13.744 1.00 2.00 O ATOM 0 H GLU A 33 -2.777 -5.192 -9.821 1.00 0.48 H new ATOM 0 HA GLU A 33 -0.449 -3.399 -10.234 1.00 0.52 H new ATOM 0 HB2 GLU A 33 -3.333 -3.249 -11.153 1.00 0.57 H new ATOM 0 HB3 GLU A 33 -2.488 -1.760 -10.782 1.00 0.57 H new ATOM 0 HG2 GLU A 33 -0.993 -3.771 -12.445 1.00 0.81 H new ATOM 0 HG3 GLU A 33 -2.343 -2.970 -13.223 1.00 0.81 H new ATOM 511 N ALA A 34 -1.183 -1.771 -8.392 1.00 0.34 N ATOM 512 CA ALA A 34 -1.506 -0.986 -7.215 1.00 0.36 C ATOM 513 C ALA A 34 -1.201 0.477 -7.497 1.00 0.37 C ATOM 514 O ALA A 34 -0.150 0.766 -8.071 1.00 0.38 O ATOM 515 CB ALA A 34 -0.727 -1.499 -6.003 1.00 0.48 C ATOM 0 H ALA A 34 -0.498 -1.333 -9.008 1.00 0.34 H new ATOM 0 HA ALA A 34 -2.567 -1.083 -6.983 1.00 0.36 H new ATOM 0 HB1 ALA A 34 -0.980 -0.900 -5.128 1.00 0.48 H new ATOM 0 HB2 ALA A 34 -0.988 -2.541 -5.817 1.00 0.48 H new ATOM 0 HB3 ALA A 34 0.343 -1.422 -6.199 1.00 0.48 H new ATOM 521 N ILE A 35 -2.114 1.376 -7.107 1.00 0.44 N ATOM 522 CA ILE A 35 -1.970 2.813 -7.276 1.00 0.47 C ATOM 523 C ILE A 35 -1.992 3.391 -5.864 1.00 0.42 C ATOM 524 O ILE A 35 -3.048 3.451 -5.229 1.00 0.45 O ATOM 525 CB ILE A 35 -3.095 3.387 -8.160 1.00 0.49 C ATOM 526 CG1 ILE A 35 -3.276 2.636 -9.493 1.00 0.55 C ATOM 527 CG2 ILE A 35 -2.864 4.885 -8.403 1.00 0.54 C ATOM 528 CD1 ILE A 35 -2.055 2.669 -10.420 1.00 2.11 C ATOM 0 H ILE A 35 -2.990 1.110 -6.656 1.00 0.44 H new ATOM 0 HA ILE A 35 -1.045 3.073 -7.790 1.00 0.47 H new ATOM 0 HB ILE A 35 -4.026 3.245 -7.611 1.00 0.49 H new ATOM 0 HG12 ILE A 35 -3.523 1.596 -9.278 1.00 0.55 H new ATOM 0 HG13 ILE A 35 -4.128 3.063 -10.022 1.00 0.55 H new ATOM 0 HG21 ILE A 35 -3.665 5.280 -9.029 1.00 0.54 H new ATOM 0 HG22 ILE A 35 -2.856 5.411 -7.449 1.00 0.54 H new ATOM 0 HG23 ILE A 35 -1.907 5.029 -8.905 1.00 0.54 H new ATOM 0 HD11 ILE A 35 -2.276 2.115 -11.332 1.00 2.11 H new ATOM 0 HD12 ILE A 35 -1.817 3.703 -10.672 1.00 2.11 H new ATOM 0 HD13 ILE A 35 -1.203 2.213 -9.916 1.00 2.11 H new ATOM 540 N VAL A 36 -0.814 3.745 -5.343 1.00 0.43 N ATOM 541 CA VAL A 36 -0.655 4.160 -3.963 1.00 0.40 C ATOM 542 C VAL A 36 -0.506 5.679 -3.924 1.00 0.42 C ATOM 543 O VAL A 36 0.403 6.223 -4.542 1.00 0.64 O ATOM 544 CB VAL A 36 0.466 3.355 -3.276 1.00 0.53 C ATOM 545 CG1 VAL A 36 0.558 1.921 -3.822 1.00 2.01 C ATOM 546 CG2 VAL A 36 1.845 4.021 -3.310 1.00 1.56 C ATOM 0 H VAL A 36 0.055 3.749 -5.877 1.00 0.43 H new ATOM 0 HA VAL A 36 -1.539 3.929 -3.369 1.00 0.40 H new ATOM 0 HB VAL A 36 0.169 3.324 -2.228 1.00 0.53 H new ATOM 0 HG11 VAL A 36 1.360 1.388 -3.311 1.00 2.01 H new ATOM 0 HG12 VAL A 36 -0.387 1.405 -3.651 1.00 2.01 H new ATOM 0 HG13 VAL A 36 0.766 1.952 -4.892 1.00 2.01 H new ATOM 0 HG21 VAL A 36 2.570 3.383 -2.804 1.00 1.56 H new ATOM 0 HG22 VAL A 36 2.152 4.168 -4.345 1.00 1.56 H new ATOM 0 HG23 VAL A 36 1.796 4.986 -2.805 1.00 1.56 H new ATOM 556 N ASN A 37 -1.427 6.376 -3.248 1.00 0.44 N ATOM 557 CA ASN A 37 -1.413 7.835 -3.219 1.00 0.54 C ATOM 558 C ASN A 37 -0.636 8.296 -1.991 1.00 0.84 C ATOM 559 O ASN A 37 0.274 9.113 -2.105 1.00 2.30 O ATOM 560 CB ASN A 37 -2.834 8.410 -3.242 1.00 0.64 C ATOM 561 CG ASN A 37 -3.541 8.175 -4.575 1.00 0.96 C ATOM 562 OD1 ASN A 37 -3.737 9.104 -5.349 1.00 1.66 O ATOM 563 ND2 ASN A 37 -3.956 6.941 -4.849 1.00 1.83 N ATOM 0 H ASN A 37 -2.187 5.951 -2.717 1.00 0.44 H new ATOM 0 HA ASN A 37 -0.917 8.210 -4.114 1.00 0.54 H new ATOM 0 HB2 ASN A 37 -3.418 7.958 -2.440 1.00 0.64 H new ATOM 0 HB3 ASN A 37 -2.792 9.480 -3.041 1.00 0.64 H new ATOM 0 HD21 ASN A 37 -4.450 6.751 -5.721 1.00 1.83 H new ATOM 0 HD22 ASN A 37 -3.780 6.185 -4.187 1.00 1.83 H new ATOM 607 N SER A 41 -4.136 10.122 1.992 1.00 0.54 N ATOM 608 CA SER A 41 -4.974 9.613 0.918 1.00 1.06 C ATOM 609 C SER A 41 -5.284 8.125 1.122 1.00 0.58 C ATOM 610 O SER A 41 -5.825 7.733 2.155 1.00 0.48 O ATOM 611 CB SER A 41 -4.274 9.913 -0.417 1.00 2.11 C ATOM 612 OG SER A 41 -4.006 11.295 -0.544 1.00 2.61 O ATOM 0 HA SER A 41 -5.944 10.110 0.915 1.00 1.06 H new ATOM 0 HB2 SER A 41 -3.343 9.350 -0.479 1.00 2.11 H new ATOM 0 HB3 SER A 41 -4.902 9.582 -1.244 1.00 2.11 H new ATOM 0 HG SER A 41 -3.910 11.693 0.346 1.00 2.61 H new ATOM 618 N LYS A 42 -4.991 7.285 0.126 1.00 0.51 N ATOM 619 CA LYS A 42 -5.357 5.883 0.119 1.00 0.27 C ATOM 620 C LYS A 42 -4.414 5.104 -0.798 1.00 0.27 C ATOM 621 O LYS A 42 -3.643 5.689 -1.566 1.00 0.49 O ATOM 622 CB LYS A 42 -6.845 5.707 -0.249 1.00 0.72 C ATOM 623 CG LYS A 42 -7.325 6.569 -1.436 1.00 1.13 C ATOM 624 CD LYS A 42 -8.360 7.635 -1.021 1.00 1.86 C ATOM 625 CE LYS A 42 -9.790 7.312 -1.493 1.00 2.70 C ATOM 626 NZ LYS A 42 -10.280 6.008 -0.998 1.00 3.92 N ATOM 0 H LYS A 42 -4.483 7.575 -0.710 1.00 0.51 H new ATOM 0 HA LYS A 42 -5.243 5.470 1.121 1.00 0.27 H new ATOM 0 HB2 LYS A 42 -7.025 4.658 -0.484 1.00 0.72 H new ATOM 0 HB3 LYS A 42 -7.451 5.947 0.624 1.00 0.72 H new ATOM 0 HG2 LYS A 42 -6.466 7.061 -1.892 1.00 1.13 H new ATOM 0 HG3 LYS A 42 -7.762 5.921 -2.196 1.00 1.13 H new ATOM 0 HD2 LYS A 42 -8.356 7.732 0.065 1.00 1.86 H new ATOM 0 HD3 LYS A 42 -8.060 8.601 -1.428 1.00 1.86 H new ATOM 0 HE2 LYS A 42 -10.465 8.099 -1.156 1.00 2.70 H new ATOM 0 HE3 LYS A 42 -9.816 7.314 -2.583 1.00 2.70 H new ATOM 0 HZ1 LYS A 42 -11.071 5.686 -1.592 1.00 3.92 H new ATOM 0 HZ2 LYS A 42 -9.510 5.310 -1.038 1.00 3.92 H new ATOM 0 HZ3 LYS A 42 -10.604 6.109 -0.015 1.00 3.92 H new ATOM 640 N ILE A 43 -4.483 3.781 -0.681 1.00 0.20 N ATOM 641 CA ILE A 43 -3.716 2.809 -1.439 1.00 0.19 C ATOM 642 C ILE A 43 -4.709 1.891 -2.148 1.00 0.20 C ATOM 643 O ILE A 43 -5.482 1.198 -1.485 1.00 0.21 O ATOM 644 CB ILE A 43 -2.703 2.108 -0.505 1.00 0.21 C ATOM 645 CG1 ILE A 43 -1.964 0.891 -1.096 1.00 0.36 C ATOM 646 CG2 ILE A 43 -3.279 1.759 0.868 1.00 0.31 C ATOM 647 CD1 ILE A 43 -2.698 -0.454 -1.027 1.00 0.89 C ATOM 0 H ILE A 43 -5.114 3.337 -0.014 1.00 0.20 H new ATOM 0 HA ILE A 43 -3.101 3.262 -2.217 1.00 0.19 H new ATOM 0 HB ILE A 43 -1.945 2.882 -0.382 1.00 0.21 H new ATOM 0 HG12 ILE A 43 -1.738 1.103 -2.141 1.00 0.36 H new ATOM 0 HG13 ILE A 43 -1.010 0.786 -0.579 1.00 0.36 H new ATOM 0 HG21 ILE A 43 -2.513 1.270 1.470 1.00 0.31 H new ATOM 0 HG22 ILE A 43 -3.606 2.671 1.368 1.00 0.31 H new ATOM 0 HG23 ILE A 43 -4.129 1.087 0.746 1.00 0.31 H new ATOM 0 HD11 ILE A 43 -2.077 -1.231 -1.474 1.00 0.89 H new ATOM 0 HD12 ILE A 43 -2.900 -0.705 0.014 1.00 0.89 H new ATOM 0 HD13 ILE A 43 -3.639 -0.383 -1.572 1.00 0.89 H new ATOM 659 N THR A 44 -4.740 1.937 -3.487 1.00 0.26 N ATOM 660 CA THR A 44 -5.508 1.005 -4.304 1.00 0.28 C ATOM 661 C THR A 44 -4.613 -0.168 -4.661 1.00 0.31 C ATOM 662 O THR A 44 -3.462 0.033 -5.040 1.00 0.40 O ATOM 663 CB THR A 44 -6.055 1.682 -5.569 1.00 0.36 C ATOM 664 OG1 THR A 44 -6.879 2.739 -5.163 1.00 0.44 O ATOM 665 CG2 THR A 44 -6.867 0.752 -6.476 1.00 0.39 C ATOM 0 H THR A 44 -4.227 2.630 -4.032 1.00 0.26 H new ATOM 0 HA THR A 44 -6.371 0.656 -3.738 1.00 0.28 H new ATOM 0 HB THR A 44 -5.198 2.012 -6.156 1.00 0.36 H new ATOM 0 HG1 THR A 44 -7.242 3.192 -5.952 1.00 0.44 H new ATOM 0 HG21 THR A 44 -7.217 1.307 -7.346 1.00 0.39 H new ATOM 0 HG22 THR A 44 -6.239 -0.077 -6.803 1.00 0.39 H new ATOM 0 HG23 THR A 44 -7.724 0.363 -5.925 1.00 0.39 H new ATOM 673 N VAL A 45 -5.172 -1.368 -4.555 1.00 0.30 N ATOM 674 CA VAL A 45 -4.593 -2.628 -4.966 1.00 0.36 C ATOM 675 C VAL A 45 -5.530 -3.223 -6.013 1.00 0.39 C ATOM 676 O VAL A 45 -6.744 -2.993 -5.984 1.00 0.47 O ATOM 677 CB VAL A 45 -4.420 -3.512 -3.717 1.00 0.41 C ATOM 678 CG1 VAL A 45 -4.688 -5.001 -3.950 1.00 0.47 C ATOM 679 CG2 VAL A 45 -2.995 -3.333 -3.189 1.00 0.82 C ATOM 0 H VAL A 45 -6.102 -1.487 -4.153 1.00 0.30 H new ATOM 0 HA VAL A 45 -3.605 -2.526 -5.414 1.00 0.36 H new ATOM 0 HB VAL A 45 -5.170 -3.184 -2.997 1.00 0.41 H new ATOM 0 HG11 VAL A 45 -4.543 -5.547 -3.018 1.00 0.47 H new ATOM 0 HG12 VAL A 45 -5.713 -5.137 -4.294 1.00 0.47 H new ATOM 0 HG13 VAL A 45 -3.999 -5.381 -4.704 1.00 0.47 H new ATOM 0 HG21 VAL A 45 -2.855 -3.953 -2.303 1.00 0.82 H new ATOM 0 HG22 VAL A 45 -2.282 -3.632 -3.957 1.00 0.82 H new ATOM 0 HG23 VAL A 45 -2.832 -2.287 -2.930 1.00 0.82 H new ATOM 689 N THR A 46 -4.972 -3.958 -6.970 1.00 0.39 N ATOM 690 CA THR A 46 -5.714 -4.677 -7.978 1.00 0.44 C ATOM 691 C THR A 46 -4.949 -5.935 -8.290 1.00 0.47 C ATOM 692 O THR A 46 -3.730 -5.916 -8.407 1.00 0.81 O ATOM 693 CB THR A 46 -5.894 -3.803 -9.223 1.00 0.53 C ATOM 694 OG1 THR A 46 -6.676 -2.722 -8.800 1.00 0.59 O ATOM 695 CG2 THR A 46 -6.618 -4.514 -10.368 1.00 0.64 C ATOM 0 H THR A 46 -3.962 -4.067 -7.061 1.00 0.39 H new ATOM 0 HA THR A 46 -6.712 -4.934 -7.623 1.00 0.44 H new ATOM 0 HB THR A 46 -4.917 -3.522 -9.615 1.00 0.53 H new ATOM 0 HG1 THR A 46 -6.830 -2.115 -9.554 1.00 0.59 H new ATOM 0 HG21 THR A 46 -6.710 -3.836 -11.217 1.00 0.64 H new ATOM 0 HG22 THR A 46 -6.049 -5.394 -10.667 1.00 0.64 H new ATOM 0 HG23 THR A 46 -7.611 -4.819 -10.037 1.00 0.64 H new ATOM 703 N GLY A 47 -5.667 -7.031 -8.436 1.00 0.40 N ATOM 704 CA GLY A 47 -5.065 -8.255 -8.903 1.00 0.39 C ATOM 705 C GLY A 47 -5.799 -9.418 -8.255 1.00 0.38 C ATOM 706 O GLY A 47 -6.831 -9.849 -8.759 1.00 0.54 O ATOM 0 H GLY A 47 -6.665 -7.095 -8.237 1.00 0.40 H new ATOM 0 HA2 GLY A 47 -5.130 -8.321 -9.989 1.00 0.39 H new ATOM 0 HA3 GLY A 47 -4.006 -8.281 -8.645 1.00 0.39 H new ATOM 710 N GLU A 48 -5.285 -9.860 -7.103 1.00 0.32 N ATOM 711 CA GLU A 48 -5.878 -10.870 -6.232 1.00 0.34 C ATOM 712 C GLU A 48 -5.152 -10.856 -4.872 1.00 0.41 C ATOM 713 O GLU A 48 -4.714 -11.889 -4.370 1.00 0.53 O ATOM 714 CB GLU A 48 -5.833 -12.253 -6.914 1.00 0.39 C ATOM 715 CG GLU A 48 -6.843 -13.242 -6.311 1.00 0.58 C ATOM 716 CD GLU A 48 -6.745 -14.615 -6.968 1.00 1.25 C ATOM 717 OE1 GLU A 48 -6.891 -14.664 -8.209 1.00 2.31 O ATOM 718 OE2 GLU A 48 -6.526 -15.592 -6.220 1.00 2.19 O ATOM 0 H GLU A 48 -4.402 -9.504 -6.738 1.00 0.32 H new ATOM 0 HA GLU A 48 -6.929 -10.643 -6.050 1.00 0.34 H new ATOM 0 HB2 GLU A 48 -6.036 -12.136 -7.979 1.00 0.39 H new ATOM 0 HB3 GLU A 48 -4.828 -12.666 -6.825 1.00 0.39 H new ATOM 0 HG2 GLU A 48 -6.665 -13.337 -5.240 1.00 0.58 H new ATOM 0 HG3 GLU A 48 -7.853 -12.851 -6.433 1.00 0.58 H new ATOM 725 N ALA A 49 -5.004 -9.673 -4.257 1.00 0.41 N ATOM 726 CA ALA A 49 -4.444 -9.549 -2.913 1.00 0.44 C ATOM 727 C ALA A 49 -5.067 -8.363 -2.171 1.00 0.47 C ATOM 728 O ALA A 49 -5.889 -7.641 -2.735 1.00 0.43 O ATOM 729 CB ALA A 49 -2.917 -9.443 -2.989 1.00 0.49 C ATOM 0 H ALA A 49 -5.269 -8.783 -4.679 1.00 0.41 H new ATOM 0 HA ALA A 49 -4.687 -10.444 -2.341 1.00 0.44 H new ATOM 0 HB1 ALA A 49 -2.508 -9.351 -1.983 1.00 0.49 H new ATOM 0 HB2 ALA A 49 -2.513 -10.337 -3.464 1.00 0.49 H new ATOM 0 HB3 ALA A 49 -2.642 -8.565 -3.574 1.00 0.49 H new ATOM 735 N SER A 50 -4.664 -8.168 -0.910 1.00 0.64 N ATOM 736 CA SER A 50 -5.211 -7.173 0.002 1.00 0.73 C ATOM 737 C SER A 50 -4.103 -6.494 0.795 1.00 0.58 C ATOM 738 O SER A 50 -2.958 -6.949 0.773 1.00 0.51 O ATOM 739 CB SER A 50 -6.165 -7.862 0.984 1.00 0.85 C ATOM 740 OG SER A 50 -7.378 -8.179 0.338 1.00 1.17 O ATOM 0 H SER A 50 -3.920 -8.723 -0.487 1.00 0.64 H new ATOM 0 HA SER A 50 -5.738 -6.421 -0.585 1.00 0.73 H new ATOM 0 HB2 SER A 50 -5.704 -8.769 1.375 1.00 0.85 H new ATOM 0 HB3 SER A 50 -6.357 -7.209 1.836 1.00 0.85 H new ATOM 0 HG SER A 50 -7.842 -7.352 0.090 1.00 1.17 H new ATOM 746 N ILE A 51 -4.476 -5.437 1.533 1.00 0.57 N ATOM 747 CA ILE A 51 -3.550 -4.659 2.341 1.00 0.47 C ATOM 748 C ILE A 51 -2.646 -5.569 3.156 1.00 0.31 C ATOM 749 O ILE A 51 -1.458 -5.362 3.081 1.00 0.33 O ATOM 750 CB ILE A 51 -4.250 -3.576 3.186 1.00 0.47 C ATOM 751 CG1 ILE A 51 -3.351 -2.392 3.569 1.00 0.64 C ATOM 752 CG2 ILE A 51 -4.976 -4.134 4.416 1.00 0.35 C ATOM 753 CD1 ILE A 51 -2.230 -2.682 4.570 1.00 2.74 C ATOM 0 H ILE A 51 -5.439 -5.103 1.580 1.00 0.57 H new ATOM 0 HA ILE A 51 -2.909 -4.102 1.658 1.00 0.47 H new ATOM 0 HB ILE A 51 -5.009 -3.180 2.511 1.00 0.47 H new ATOM 0 HG12 ILE A 51 -2.901 -1.996 2.658 1.00 0.64 H new ATOM 0 HG13 ILE A 51 -3.981 -1.604 3.981 1.00 0.64 H new ATOM 0 HG21 ILE A 51 -5.445 -3.317 4.963 1.00 0.35 H new ATOM 0 HG22 ILE A 51 -5.740 -4.843 4.097 1.00 0.35 H new ATOM 0 HG23 ILE A 51 -4.259 -4.640 5.063 1.00 0.35 H new ATOM 0 HD11 ILE A 51 -1.666 -1.769 4.760 1.00 2.74 H new ATOM 0 HD12 ILE A 51 -2.661 -3.043 5.504 1.00 2.74 H new ATOM 0 HD13 ILE A 51 -1.564 -3.441 4.160 1.00 2.74 H new ATOM 765 N GLN A 52 -3.146 -6.593 3.855 1.00 0.33 N ATOM 766 CA GLN A 52 -2.360 -7.476 4.725 1.00 0.32 C ATOM 767 C GLN A 52 -0.921 -7.719 4.240 1.00 0.27 C ATOM 768 O GLN A 52 0.037 -7.573 4.999 1.00 0.33 O ATOM 769 CB GLN A 52 -3.119 -8.793 4.911 1.00 0.49 C ATOM 770 CG GLN A 52 -4.276 -8.638 5.913 1.00 0.73 C ATOM 771 CD GLN A 52 -3.819 -8.880 7.350 1.00 1.79 C ATOM 772 OE1 GLN A 52 -3.887 -10.007 7.832 1.00 2.21 O ATOM 773 NE2 GLN A 52 -3.354 -7.856 8.056 1.00 2.96 N ATOM 0 H GLN A 52 -4.136 -6.838 3.831 1.00 0.33 H new ATOM 0 HA GLN A 52 -2.244 -6.969 5.683 1.00 0.32 H new ATOM 0 HB2 GLN A 52 -3.510 -9.128 3.950 1.00 0.49 H new ATOM 0 HB3 GLN A 52 -2.433 -9.564 5.262 1.00 0.49 H new ATOM 0 HG2 GLN A 52 -4.697 -7.636 5.830 1.00 0.73 H new ATOM 0 HG3 GLN A 52 -5.071 -9.340 5.661 1.00 0.73 H new ATOM 0 HE21 GLN A 52 -3.306 -6.927 7.637 1.00 2.96 H new ATOM 0 HE22 GLN A 52 -3.045 -7.998 9.018 1.00 2.96 H new ATOM 782 N GLN A 53 -0.745 -8.043 2.957 1.00 0.25 N ATOM 783 CA GLN A 53 0.609 -8.231 2.434 1.00 0.34 C ATOM 784 C GLN A 53 1.391 -6.902 2.341 1.00 0.31 C ATOM 785 O GLN A 53 2.546 -6.803 2.761 1.00 0.37 O ATOM 786 CB GLN A 53 0.567 -9.002 1.119 1.00 0.54 C ATOM 787 CG GLN A 53 -0.053 -10.380 1.383 1.00 0.76 C ATOM 788 CD GLN A 53 0.286 -11.395 0.303 1.00 0.97 C ATOM 789 OE1 GLN A 53 1.385 -11.419 -0.238 1.00 2.05 O ATOM 790 NE2 GLN A 53 -0.663 -12.267 0.004 1.00 1.33 N ATOM 0 H GLN A 53 -1.496 -8.177 2.280 1.00 0.25 H new ATOM 0 HA GLN A 53 1.170 -8.838 3.144 1.00 0.34 H new ATOM 0 HB2 GLN A 53 -0.020 -8.458 0.379 1.00 0.54 H new ATOM 0 HB3 GLN A 53 1.572 -9.111 0.711 1.00 0.54 H new ATOM 0 HG2 GLN A 53 0.295 -10.752 2.347 1.00 0.76 H new ATOM 0 HG3 GLN A 53 -1.136 -10.279 1.453 1.00 0.76 H new ATOM 0 HE21 GLN A 53 -1.567 -12.218 0.474 1.00 1.33 H new ATOM 0 HE22 GLN A 53 -0.491 -12.988 -0.696 1.00 1.33 H new ATOM 799 N VAL A 54 0.738 -5.855 1.838 1.00 0.29 N ATOM 800 CA VAL A 54 1.212 -4.473 1.871 1.00 0.30 C ATOM 801 C VAL A 54 1.456 -3.993 3.314 1.00 0.31 C ATOM 802 O VAL A 54 2.279 -3.115 3.549 1.00 0.33 O ATOM 803 CB VAL A 54 0.212 -3.548 1.139 1.00 0.30 C ATOM 804 CG1 VAL A 54 0.817 -2.155 0.926 1.00 0.37 C ATOM 805 CG2 VAL A 54 -0.266 -4.175 -0.182 1.00 0.32 C ATOM 0 H VAL A 54 -0.168 -5.950 1.380 1.00 0.29 H new ATOM 0 HA VAL A 54 2.169 -4.431 1.351 1.00 0.30 H new ATOM 0 HB VAL A 54 -0.668 -3.431 1.771 1.00 0.30 H new ATOM 0 HG11 VAL A 54 0.097 -1.521 0.409 1.00 0.37 H new ATOM 0 HG12 VAL A 54 1.062 -1.713 1.892 1.00 0.37 H new ATOM 0 HG13 VAL A 54 1.722 -2.240 0.325 1.00 0.37 H new ATOM 0 HG21 VAL A 54 -0.968 -3.500 -0.672 1.00 0.32 H new ATOM 0 HG22 VAL A 54 0.590 -4.345 -0.835 1.00 0.32 H new ATOM 0 HG23 VAL A 54 -0.760 -5.125 0.024 1.00 0.32 H new ATOM 815 N GLU A 55 0.736 -4.553 4.287 1.00 0.47 N ATOM 816 CA GLU A 55 0.835 -4.247 5.702 1.00 0.50 C ATOM 817 C GLU A 55 2.186 -4.780 6.174 1.00 0.42 C ATOM 818 O GLU A 55 3.005 -4.048 6.728 1.00 0.40 O ATOM 819 CB GLU A 55 -0.342 -4.905 6.442 1.00 0.67 C ATOM 820 CG GLU A 55 -0.854 -4.099 7.639 1.00 0.71 C ATOM 821 CD GLU A 55 -2.083 -4.764 8.251 1.00 1.95 C ATOM 822 OE1 GLU A 55 -2.913 -5.278 7.464 1.00 2.99 O ATOM 823 OE2 GLU A 55 -2.164 -4.781 9.496 1.00 2.64 O ATOM 0 H GLU A 55 0.035 -5.267 4.092 1.00 0.47 H new ATOM 0 HA GLU A 55 0.779 -3.177 5.902 1.00 0.50 H new ATOM 0 HB2 GLU A 55 -1.162 -5.053 5.740 1.00 0.67 H new ATOM 0 HB3 GLU A 55 -0.035 -5.892 6.787 1.00 0.67 H new ATOM 0 HG2 GLU A 55 -0.068 -4.015 8.390 1.00 0.71 H new ATOM 0 HG3 GLU A 55 -1.102 -3.086 7.322 1.00 0.71 H new ATOM 830 N GLN A 56 2.433 -6.061 5.876 1.00 0.43 N ATOM 831 CA GLN A 56 3.694 -6.721 6.141 1.00 0.42 C ATOM 832 C GLN A 56 4.851 -5.933 5.517 1.00 0.38 C ATOM 833 O GLN A 56 5.851 -5.693 6.188 1.00 0.47 O ATOM 834 CB GLN A 56 3.613 -8.165 5.626 1.00 0.46 C ATOM 835 CG GLN A 56 4.691 -9.056 6.245 1.00 0.54 C ATOM 836 CD GLN A 56 4.464 -9.351 7.728 1.00 2.28 C ATOM 837 OE1 GLN A 56 3.407 -9.069 8.284 1.00 3.90 O ATOM 838 NE2 GLN A 56 5.457 -9.934 8.392 1.00 2.81 N ATOM 0 H GLN A 56 1.742 -6.669 5.436 1.00 0.43 H new ATOM 0 HA GLN A 56 3.890 -6.755 7.213 1.00 0.42 H new ATOM 0 HB2 GLN A 56 2.629 -8.576 5.852 1.00 0.46 H new ATOM 0 HB3 GLN A 56 3.718 -8.169 4.541 1.00 0.46 H new ATOM 0 HG2 GLN A 56 4.730 -9.998 5.698 1.00 0.54 H new ATOM 0 HG3 GLN A 56 5.662 -8.576 6.123 1.00 0.54 H new ATOM 0 HE21 GLN A 56 6.328 -10.160 7.912 1.00 2.81 H new ATOM 0 HE22 GLN A 56 5.348 -10.155 9.382 1.00 2.81 H new ATOM 847 N ALA A 57 4.716 -5.491 4.261 1.00 0.32 N ATOM 848 CA ALA A 57 5.663 -4.547 3.670 1.00 0.33 C ATOM 849 C ALA A 57 5.811 -3.302 4.556 1.00 0.35 C ATOM 850 O ALA A 57 6.906 -2.968 5.010 1.00 0.45 O ATOM 851 CB ALA A 57 5.216 -4.170 2.255 1.00 0.39 C ATOM 0 H ALA A 57 3.960 -5.773 3.637 1.00 0.32 H new ATOM 0 HA ALA A 57 6.641 -5.024 3.604 1.00 0.33 H new ATOM 0 HB1 ALA A 57 5.928 -3.466 1.824 1.00 0.39 H new ATOM 0 HB2 ALA A 57 5.172 -5.066 1.636 1.00 0.39 H new ATOM 0 HB3 ALA A 57 4.229 -3.708 2.296 1.00 0.39 H new ATOM 857 N GLY A 58 4.694 -2.619 4.816 1.00 0.29 N ATOM 858 CA GLY A 58 4.626 -1.364 5.537 1.00 0.29 C ATOM 859 C GLY A 58 5.204 -1.434 6.944 1.00 0.31 C ATOM 860 O GLY A 58 5.511 -0.393 7.528 1.00 0.31 O ATOM 0 H GLY A 58 3.777 -2.947 4.513 1.00 0.29 H new ATOM 0 HA2 GLY A 58 5.161 -0.601 4.972 1.00 0.29 H new ATOM 0 HA3 GLY A 58 3.585 -1.045 5.597 1.00 0.29 H new ATOM 864 N ALA A 59 5.394 -2.642 7.486 1.00 0.37 N ATOM 865 CA ALA A 59 6.185 -2.873 8.682 1.00 0.40 C ATOM 866 C ALA A 59 7.489 -2.067 8.689 1.00 0.43 C ATOM 867 O ALA A 59 7.935 -1.696 9.770 1.00 0.49 O ATOM 868 CB ALA A 59 6.481 -4.363 8.854 1.00 0.44 C ATOM 0 H ALA A 59 4.993 -3.494 7.094 1.00 0.37 H new ATOM 0 HA ALA A 59 5.588 -2.527 9.526 1.00 0.40 H new ATOM 0 HB1 ALA A 59 7.074 -4.514 9.756 1.00 0.44 H new ATOM 0 HB2 ALA A 59 5.544 -4.913 8.940 1.00 0.44 H new ATOM 0 HB3 ALA A 59 7.036 -4.726 7.989 1.00 0.44 H new ATOM 874 N PHE A 60 8.086 -1.753 7.529 1.00 0.42 N ATOM 875 CA PHE A 60 9.272 -0.894 7.499 1.00 0.48 C ATOM 876 C PHE A 60 9.079 0.441 8.240 1.00 0.48 C ATOM 877 O PHE A 60 10.028 0.927 8.849 1.00 0.57 O ATOM 878 CB PHE A 60 9.832 -0.713 6.076 1.00 0.51 C ATOM 879 CG PHE A 60 8.983 0.032 5.055 1.00 0.49 C ATOM 880 CD1 PHE A 60 8.904 1.438 5.095 1.00 1.63 C ATOM 881 CD2 PHE A 60 8.474 -0.651 3.932 1.00 1.85 C ATOM 882 CE1 PHE A 60 8.283 2.146 4.048 1.00 1.62 C ATOM 883 CE2 PHE A 60 7.813 0.052 2.910 1.00 1.90 C ATOM 884 CZ PHE A 60 7.748 1.453 2.949 1.00 0.64 C ATOM 0 H PHE A 60 7.771 -2.077 6.615 1.00 0.42 H new ATOM 0 HA PHE A 60 10.037 -1.427 8.064 1.00 0.48 H new ATOM 0 HB2 PHE A 60 10.786 -0.192 6.158 1.00 0.51 H new ATOM 0 HB3 PHE A 60 10.043 -1.704 5.673 1.00 0.51 H new ATOM 0 HD1 PHE A 60 9.322 1.976 5.933 1.00 1.63 H new ATOM 0 HD2 PHE A 60 8.593 -1.722 3.856 1.00 1.85 H new ATOM 0 HE1 PHE A 60 8.218 3.223 4.090 1.00 1.62 H new ATOM 0 HE2 PHE A 60 7.355 -0.487 2.094 1.00 1.90 H new ATOM 0 HZ PHE A 60 7.288 1.997 2.137 1.00 0.64 H new ATOM 894 N GLU A 61 7.874 1.022 8.190 1.00 0.41 N ATOM 895 CA GLU A 61 7.521 2.272 8.872 1.00 0.44 C ATOM 896 C GLU A 61 6.339 2.093 9.844 1.00 0.44 C ATOM 897 O GLU A 61 5.944 3.047 10.509 1.00 0.56 O ATOM 898 CB GLU A 61 7.230 3.350 7.815 1.00 0.47 C ATOM 899 CG GLU A 61 8.473 4.148 7.386 1.00 1.08 C ATOM 900 CD GLU A 61 8.427 5.581 7.906 1.00 1.15 C ATOM 901 OE1 GLU A 61 7.510 6.306 7.461 1.00 2.10 O ATOM 902 OE2 GLU A 61 9.304 5.920 8.729 1.00 2.48 O ATOM 0 H GLU A 61 7.098 0.625 7.660 1.00 0.41 H new ATOM 0 HA GLU A 61 8.364 2.587 9.486 1.00 0.44 H new ATOM 0 HB2 GLU A 61 6.793 2.876 6.936 1.00 0.47 H new ATOM 0 HB3 GLU A 61 6.484 4.040 8.209 1.00 0.47 H new ATOM 0 HG2 GLU A 61 9.370 3.654 7.759 1.00 1.08 H new ATOM 0 HG3 GLU A 61 8.543 4.157 6.298 1.00 1.08 H new ATOM 909 N HIS A 62 5.764 0.889 9.938 1.00 0.41 N ATOM 910 CA HIS A 62 4.671 0.557 10.850 1.00 0.41 C ATOM 911 C HIS A 62 3.405 1.346 10.483 1.00 0.37 C ATOM 912 O HIS A 62 2.844 2.056 11.323 1.00 0.41 O ATOM 913 CB HIS A 62 5.058 0.795 12.326 1.00 0.46 C ATOM 914 CG HIS A 62 6.402 0.284 12.787 1.00 0.51 C ATOM 915 ND1 HIS A 62 7.219 -0.625 12.154 1.00 0.51 N ATOM 916 CD2 HIS A 62 7.044 0.671 13.934 1.00 0.76 C ATOM 917 CE1 HIS A 62 8.323 -0.778 12.904 1.00 0.72 C ATOM 918 NE2 HIS A 62 8.260 -0.013 14.005 1.00 0.88 N ATOM 0 H HIS A 62 6.057 0.098 9.364 1.00 0.41 H new ATOM 0 HA HIS A 62 4.464 -0.507 10.739 1.00 0.41 H new ATOM 0 HB2 HIS A 62 5.024 1.868 12.513 1.00 0.46 H new ATOM 0 HB3 HIS A 62 4.292 0.338 12.952 1.00 0.46 H new ATOM 0 HD1 HIS A 62 7.021 -1.098 11.272 1.00 0.51 H new ATOM 0 HD2 HIS A 62 6.674 1.382 14.658 1.00 0.76 H new ATOM 0 HE1 HIS A 62 9.149 -1.428 12.655 1.00 0.72 H new ATOM 926 N LEU A 63 2.931 1.243 9.236 1.00 0.34 N ATOM 927 CA LEU A 63 1.763 2.023 8.817 1.00 0.32 C ATOM 928 C LEU A 63 0.480 1.478 9.459 1.00 0.32 C ATOM 929 O LEU A 63 0.512 0.461 10.148 1.00 0.53 O ATOM 930 CB LEU A 63 1.683 2.129 7.285 1.00 0.36 C ATOM 931 CG LEU A 63 2.641 3.182 6.704 1.00 0.37 C ATOM 932 CD1 LEU A 63 2.234 4.603 7.102 1.00 1.16 C ATOM 933 CD2 LEU A 63 4.103 2.926 7.070 1.00 1.16 C ATOM 0 H LEU A 63 3.328 0.641 8.514 1.00 0.34 H new ATOM 0 HA LEU A 63 1.877 3.044 9.181 1.00 0.32 H new ATOM 0 HB2 LEU A 63 1.911 1.157 6.847 1.00 0.36 H new ATOM 0 HB3 LEU A 63 0.662 2.377 6.996 1.00 0.36 H new ATOM 0 HG LEU A 63 2.558 3.088 5.621 1.00 0.37 H new ATOM 0 HD11 LEU A 63 2.936 5.317 6.671 1.00 1.16 H new ATOM 0 HD12 LEU A 63 1.231 4.812 6.730 1.00 1.16 H new ATOM 0 HD13 LEU A 63 2.245 4.694 8.188 1.00 1.16 H new ATOM 0 HD21 LEU A 63 4.729 3.703 6.631 1.00 1.16 H new ATOM 0 HD22 LEU A 63 4.214 2.940 8.154 1.00 1.16 H new ATOM 0 HD23 LEU A 63 4.409 1.953 6.686 1.00 1.16 H new ATOM 945 N LYS A 64 -0.644 2.193 9.305 1.00 0.29 N ATOM 946 CA LYS A 64 -1.908 1.837 9.937 1.00 0.34 C ATOM 947 C LYS A 64 -3.012 2.035 8.909 1.00 0.43 C ATOM 948 O LYS A 64 -3.886 2.886 9.042 1.00 1.05 O ATOM 949 CB LYS A 64 -2.137 2.602 11.251 1.00 0.40 C ATOM 950 CG LYS A 64 -1.913 4.118 11.169 1.00 0.44 C ATOM 951 CD LYS A 64 -0.455 4.605 11.184 1.00 2.12 C ATOM 952 CE LYS A 64 0.270 4.472 12.534 1.00 3.26 C ATOM 953 NZ LYS A 64 0.897 3.146 12.732 1.00 4.79 N ATOM 0 H LYS A 64 -0.695 3.037 8.735 1.00 0.29 H new ATOM 0 HA LYS A 64 -1.899 0.791 10.243 1.00 0.34 H new ATOM 0 HB2 LYS A 64 -3.158 2.419 11.587 1.00 0.40 H new ATOM 0 HB3 LYS A 64 -1.473 2.193 12.012 1.00 0.40 H new ATOM 0 HG2 LYS A 64 -2.383 4.482 10.256 1.00 0.44 H new ATOM 0 HG3 LYS A 64 -2.436 4.584 12.004 1.00 0.44 H new ATOM 0 HD2 LYS A 64 0.105 4.047 10.434 1.00 2.12 H new ATOM 0 HD3 LYS A 64 -0.436 5.652 10.882 1.00 2.12 H new ATOM 0 HE2 LYS A 64 1.037 5.243 12.605 1.00 3.26 H new ATOM 0 HE3 LYS A 64 -0.441 4.654 13.340 1.00 3.26 H new ATOM 0 HZ1 LYS A 64 1.666 3.226 13.428 1.00 4.79 H new ATOM 0 HZ2 LYS A 64 0.184 2.473 13.080 1.00 4.79 H new ATOM 0 HZ3 LYS A 64 1.282 2.806 11.828 1.00 4.79 H new ATOM 967 N ILE A 65 -2.922 1.229 7.859 1.00 0.42 N ATOM 968 CA ILE A 65 -3.837 1.270 6.733 1.00 0.40 C ATOM 969 C ILE A 65 -5.111 0.509 7.116 1.00 0.42 C ATOM 970 O ILE A 65 -5.029 -0.528 7.771 1.00 0.62 O ATOM 971 CB ILE A 65 -3.185 0.655 5.479 1.00 0.49 C ATOM 972 CG1 ILE A 65 -1.691 1.002 5.357 1.00 0.61 C ATOM 973 CG2 ILE A 65 -3.984 1.007 4.220 1.00 0.40 C ATOM 974 CD1 ILE A 65 -1.049 0.861 3.972 1.00 0.83 C ATOM 0 H ILE A 65 -2.197 0.517 7.767 1.00 0.42 H new ATOM 0 HA ILE A 65 -4.086 2.304 6.496 1.00 0.40 H new ATOM 0 HB ILE A 65 -3.219 -0.429 5.590 1.00 0.49 H new ATOM 0 HG12 ILE A 65 -1.555 2.031 5.689 1.00 0.61 H new ATOM 0 HG13 ILE A 65 -1.139 0.368 6.051 1.00 0.61 H new ATOM 0 HG21 ILE A 65 -3.504 0.562 3.348 1.00 0.40 H new ATOM 0 HG22 ILE A 65 -4.999 0.620 4.313 1.00 0.40 H new ATOM 0 HG23 ILE A 65 -4.018 2.090 4.102 1.00 0.40 H new ATOM 0 HD11 ILE A 65 0.004 1.137 4.029 1.00 0.83 H new ATOM 0 HD12 ILE A 65 -1.136 -0.172 3.634 1.00 0.83 H new ATOM 0 HD13 ILE A 65 -1.558 1.518 3.266 1.00 0.83 H new ATOM 986 N ILE A 66 -6.285 1.024 6.735 1.00 0.35 N ATOM 987 CA ILE A 66 -7.584 0.489 7.122 1.00 0.43 C ATOM 988 C ILE A 66 -8.414 0.280 5.846 1.00 0.39 C ATOM 989 O ILE A 66 -8.455 1.186 5.008 1.00 0.35 O ATOM 990 CB ILE A 66 -8.272 1.468 8.100 1.00 0.50 C ATOM 991 CG1 ILE A 66 -7.417 1.648 9.372 1.00 0.65 C ATOM 992 CG2 ILE A 66 -9.679 0.982 8.481 1.00 0.61 C ATOM 993 CD1 ILE A 66 -7.953 2.727 10.318 1.00 1.14 C ATOM 0 H ILE A 66 -6.354 1.845 6.134 1.00 0.35 H new ATOM 0 HA ILE A 66 -7.480 -0.467 7.634 1.00 0.43 H new ATOM 0 HB ILE A 66 -8.368 2.428 7.594 1.00 0.50 H new ATOM 0 HG12 ILE A 66 -7.369 0.699 9.906 1.00 0.65 H new ATOM 0 HG13 ILE A 66 -6.398 1.903 9.082 1.00 0.65 H new ATOM 0 HG21 ILE A 66 -10.135 1.693 9.170 1.00 0.61 H new ATOM 0 HG22 ILE A 66 -10.292 0.902 7.583 1.00 0.61 H new ATOM 0 HG23 ILE A 66 -9.609 0.006 8.961 1.00 0.61 H new ATOM 0 HD11 ILE A 66 -7.304 2.800 11.191 1.00 1.14 H new ATOM 0 HD12 ILE A 66 -7.975 3.686 9.801 1.00 1.14 H new ATOM 0 HD13 ILE A 66 -8.961 2.463 10.637 1.00 1.14 H new ATOM 1005 N PRO A 67 -9.077 -0.876 5.667 1.00 0.46 N ATOM 1006 CA PRO A 67 -9.998 -1.081 4.560 1.00 0.51 C ATOM 1007 C PRO A 67 -11.187 -0.131 4.699 1.00 0.59 C ATOM 1008 O PRO A 67 -12.024 -0.313 5.582 1.00 0.78 O ATOM 1009 CB PRO A 67 -10.434 -2.550 4.642 1.00 0.57 C ATOM 1010 CG PRO A 67 -10.243 -2.906 6.117 1.00 0.57 C ATOM 1011 CD PRO A 67 -9.058 -2.041 6.542 1.00 0.54 C ATOM 0 HA PRO A 67 -9.540 -0.873 3.593 1.00 0.51 H new ATOM 0 HB2 PRO A 67 -11.471 -2.677 4.331 1.00 0.57 H new ATOM 0 HB3 PRO A 67 -9.827 -3.184 3.996 1.00 0.57 H new ATOM 0 HG2 PRO A 67 -11.134 -2.681 6.703 1.00 0.57 H new ATOM 0 HG3 PRO A 67 -10.033 -3.967 6.250 1.00 0.57 H new ATOM 0 HD2 PRO A 67 -9.146 -1.745 7.587 1.00 0.54 H new ATOM 0 HD3 PRO A 67 -8.120 -2.588 6.443 1.00 0.54 H new ATOM 1019 N GLU A 68 -11.269 0.881 3.831 1.00 0.68 N ATOM 1020 CA GLU A 68 -12.437 1.740 3.786 1.00 0.75 C ATOM 1021 C GLU A 68 -13.677 0.910 3.425 1.00 1.05 C ATOM 1022 O GLU A 68 -13.614 0.006 2.592 1.00 2.29 O ATOM 1023 CB GLU A 68 -12.198 2.961 2.881 1.00 0.99 C ATOM 1024 CG GLU A 68 -11.651 2.678 1.472 1.00 2.85 C ATOM 1025 CD GLU A 68 -11.538 3.940 0.624 1.00 3.26 C ATOM 1026 OE1 GLU A 68 -11.274 5.029 1.189 1.00 3.22 O ATOM 1027 OE2 GLU A 68 -11.636 3.864 -0.616 1.00 4.54 O ATOM 0 H GLU A 68 -10.541 1.118 3.157 1.00 0.68 H new ATOM 0 HA GLU A 68 -12.627 2.162 4.773 1.00 0.75 H new ATOM 0 HB2 GLU A 68 -13.141 3.499 2.779 1.00 0.99 H new ATOM 0 HB3 GLU A 68 -11.503 3.630 3.388 1.00 0.99 H new ATOM 0 HG2 GLU A 68 -10.670 2.210 1.554 1.00 2.85 H new ATOM 0 HG3 GLU A 68 -12.303 1.964 0.969 1.00 2.85 H new