USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 466 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 46 LYS NZ :NH3+ 166:sc= 1.04 (180deg=0.181) USER MOD Set 1.2: A 49 GLN : amide:sc= -2.37 K(o=-1.3,f=-16!) USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 165:sc= -0.0584 USER MOD Single : A 7 ASN : amide:sc= -0.719 K(o=-0.72,f=-5.6!) USER MOD Single : A 12 GLN : amide:sc= -0.382 X(o=-0.38,f=-0.28) USER MOD Single : A 20 LYS NZ :NH3+ -142:sc= -0.556 (180deg=-1.27) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 GLN : amide:sc= -0.297 X(o=-0.3,f=-0.34) USER MOD Single : A 38 SER OG : rot 77:sc= 0.614 USER MOD Single : A 40 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.0088) USER MOD Single : A 43 TYR OH : rot -124:sc= -1.22 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot -47:sc= 0.724 USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.000723) USER MOD Single : A 55 ASN : amide:sc= -2.2 K(o=-2.2,f=-7.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 15.989 0.120 -7.996 1.00 2.80 N ATOM 2 CA ASP A 1 16.608 0.964 -6.930 1.00 2.11 C ATOM 3 C ASP A 1 15.747 0.934 -5.664 1.00 1.49 C ATOM 4 O ASP A 1 14.581 0.590 -5.700 1.00 1.53 O ATOM 5 CB ASP A 1 16.660 2.383 -7.515 1.00 2.62 C ATOM 6 CG ASP A 1 18.089 2.926 -7.430 1.00 3.43 C ATOM 7 OD1 ASP A 1 18.994 2.225 -7.851 1.00 3.98 O ATOM 8 OD2 ASP A 1 18.252 4.034 -6.946 1.00 3.88 O ATOM 0 H1 ASP A 1 16.582 0.149 -8.850 1.00 2.80 H new ATOM 0 H2 ASP A 1 15.912 -0.861 -7.661 1.00 2.80 H new ATOM 0 H3 ASP A 1 15.041 0.485 -8.221 1.00 2.80 H new ATOM 0 HA ASP A 1 17.599 0.607 -6.649 1.00 2.11 H new ATOM 0 HB2 ASP A 1 16.327 2.371 -8.553 1.00 2.62 H new ATOM 0 HB3 ASP A 1 15.980 3.037 -6.969 1.00 2.62 H new ATOM 14 N SER A 2 16.323 1.287 -4.545 1.00 1.24 N ATOM 15 CA SER A 2 15.557 1.282 -3.261 1.00 1.03 C ATOM 16 C SER A 2 14.375 2.259 -3.335 1.00 0.84 C ATOM 17 O SER A 2 13.297 1.976 -2.848 1.00 0.76 O ATOM 18 CB SER A 2 16.562 1.738 -2.203 1.00 1.50 C ATOM 19 OG SER A 2 17.657 0.831 -2.175 1.00 1.95 O ATOM 0 H SER A 2 17.297 1.580 -4.464 1.00 1.24 H new ATOM 0 HA SER A 2 15.139 0.301 -3.036 1.00 1.03 H new ATOM 0 HB2 SER A 2 16.914 2.745 -2.429 1.00 1.50 H new ATOM 0 HB3 SER A 2 16.084 1.780 -1.224 1.00 1.50 H new ATOM 0 HG SER A 2 18.305 1.121 -1.499 1.00 1.95 H new ATOM 25 N LEU A 3 14.575 3.408 -3.935 1.00 0.82 N ATOM 26 CA LEU A 3 13.464 4.410 -4.034 1.00 0.75 C ATOM 27 C LEU A 3 12.306 3.824 -4.843 1.00 0.60 C ATOM 28 O LEU A 3 11.149 4.007 -4.517 1.00 0.55 O ATOM 29 CB LEU A 3 14.064 5.606 -4.777 1.00 0.85 C ATOM 30 CG LEU A 3 13.019 6.724 -4.879 1.00 1.06 C ATOM 31 CD1 LEU A 3 12.700 7.257 -3.481 1.00 1.23 C ATOM 32 CD2 LEU A 3 13.561 7.864 -5.747 1.00 1.69 C ATOM 0 H LEU A 3 15.457 3.696 -4.360 1.00 0.82 H new ATOM 0 HA LEU A 3 13.076 4.689 -3.054 1.00 0.75 H new ATOM 0 HB2 LEU A 3 14.948 5.967 -4.252 1.00 0.85 H new ATOM 0 HB3 LEU A 3 14.387 5.304 -5.773 1.00 0.85 H new ATOM 0 HG LEU A 3 12.112 6.325 -5.333 1.00 1.06 H new ATOM 0 HD11 LEU A 3 11.957 8.051 -3.555 1.00 1.23 H new ATOM 0 HD12 LEU A 3 12.307 6.449 -2.864 1.00 1.23 H new ATOM 0 HD13 LEU A 3 13.609 7.651 -3.026 1.00 1.23 H new ATOM 0 HD21 LEU A 3 12.815 8.655 -5.816 1.00 1.69 H new ATOM 0 HD22 LEU A 3 14.471 8.262 -5.298 1.00 1.69 H new ATOM 0 HD23 LEU A 3 13.783 7.487 -6.745 1.00 1.69 H new ATOM 44 N VAL A 4 12.622 3.131 -5.902 1.00 0.64 N ATOM 45 CA VAL A 4 11.552 2.529 -6.763 1.00 0.67 C ATOM 46 C VAL A 4 10.692 1.551 -5.945 1.00 0.58 C ATOM 47 O VAL A 4 9.484 1.516 -6.090 1.00 0.52 O ATOM 48 CB VAL A 4 12.308 1.799 -7.890 1.00 0.91 C ATOM 49 CG1 VAL A 4 11.345 0.927 -8.711 1.00 1.52 C ATOM 50 CG2 VAL A 4 12.957 2.833 -8.814 1.00 1.37 C ATOM 0 H VAL A 4 13.577 2.952 -6.213 1.00 0.64 H new ATOM 0 HA VAL A 4 10.869 3.280 -7.160 1.00 0.67 H new ATOM 0 HB VAL A 4 13.070 1.160 -7.444 1.00 0.91 H new ATOM 0 HG11 VAL A 4 11.898 0.420 -9.502 1.00 1.52 H new ATOM 0 HG12 VAL A 4 10.881 0.186 -8.060 1.00 1.52 H new ATOM 0 HG13 VAL A 4 10.573 1.556 -9.154 1.00 1.52 H new ATOM 0 HG21 VAL A 4 13.493 2.321 -9.613 1.00 1.37 H new ATOM 0 HG22 VAL A 4 12.185 3.471 -9.245 1.00 1.37 H new ATOM 0 HG23 VAL A 4 13.655 3.444 -8.242 1.00 1.37 H new ATOM 60 N LEU A 5 11.298 0.758 -5.096 1.00 0.62 N ATOM 61 CA LEU A 5 10.501 -0.216 -4.282 1.00 0.61 C ATOM 62 C LEU A 5 9.487 0.537 -3.417 1.00 0.46 C ATOM 63 O LEU A 5 8.335 0.160 -3.325 1.00 0.41 O ATOM 64 CB LEU A 5 11.524 -0.931 -3.402 1.00 0.77 C ATOM 65 CG LEU A 5 12.424 -1.804 -4.276 1.00 1.13 C ATOM 66 CD1 LEU A 5 13.675 -2.196 -3.489 1.00 1.92 C ATOM 67 CD2 LEU A 5 11.666 -3.069 -4.682 1.00 1.49 C ATOM 0 H LEU A 5 12.304 0.741 -4.931 1.00 0.62 H new ATOM 0 HA LEU A 5 9.941 -0.915 -4.903 1.00 0.61 H new ATOM 0 HB2 LEU A 5 12.124 -0.202 -2.857 1.00 0.77 H new ATOM 0 HB3 LEU A 5 11.015 -1.544 -2.658 1.00 0.77 H new ATOM 0 HG LEU A 5 12.713 -1.248 -5.168 1.00 1.13 H new ATOM 0 HD11 LEU A 5 14.317 -2.819 -4.112 1.00 1.92 H new ATOM 0 HD12 LEU A 5 14.217 -1.297 -3.195 1.00 1.92 H new ATOM 0 HD13 LEU A 5 13.385 -2.752 -2.598 1.00 1.92 H new ATOM 0 HD21 LEU A 5 12.307 -3.693 -5.305 1.00 1.49 H new ATOM 0 HD22 LEU A 5 11.378 -3.623 -3.789 1.00 1.49 H new ATOM 0 HD23 LEU A 5 10.772 -2.794 -5.242 1.00 1.49 H new ATOM 79 N TYR A 6 9.907 1.615 -2.805 1.00 0.44 N ATOM 80 CA TYR A 6 8.967 2.420 -1.964 1.00 0.41 C ATOM 81 C TYR A 6 7.805 2.923 -2.824 1.00 0.32 C ATOM 82 O TYR A 6 6.670 2.966 -2.393 1.00 0.35 O ATOM 83 CB TYR A 6 9.793 3.595 -1.435 1.00 0.54 C ATOM 84 CG TYR A 6 10.254 3.306 -0.026 1.00 1.20 C ATOM 85 CD1 TYR A 6 11.169 2.276 0.222 1.00 1.81 C ATOM 86 CD2 TYR A 6 9.761 4.075 1.033 1.00 2.14 C ATOM 87 CE1 TYR A 6 11.591 2.015 1.533 1.00 2.57 C ATOM 88 CE2 TYR A 6 10.182 3.815 2.343 1.00 2.94 C ATOM 89 CZ TYR A 6 11.097 2.785 2.593 1.00 2.97 C ATOM 90 OH TYR A 6 11.510 2.527 3.885 1.00 3.87 O ATOM 0 H TYR A 6 10.861 1.974 -2.851 1.00 0.44 H new ATOM 0 HA TYR A 6 8.539 1.836 -1.149 1.00 0.41 H new ATOM 0 HB2 TYR A 6 10.654 3.765 -2.081 1.00 0.54 H new ATOM 0 HB3 TYR A 6 9.196 4.507 -1.452 1.00 0.54 H new ATOM 0 HD1 TYR A 6 11.550 1.683 -0.596 1.00 1.81 H new ATOM 0 HD2 TYR A 6 9.055 4.870 0.840 1.00 2.14 H new ATOM 0 HE1 TYR A 6 12.297 1.220 1.725 1.00 2.57 H new ATOM 0 HE2 TYR A 6 9.801 4.409 3.161 1.00 2.94 H new ATOM 0 HH TYR A 6 11.270 3.282 4.462 1.00 3.87 H new ATOM 100 N ASN A 7 8.089 3.317 -4.037 1.00 0.33 N ATOM 101 CA ASN A 7 7.006 3.823 -4.930 1.00 0.39 C ATOM 102 C ASN A 7 5.948 2.733 -5.174 1.00 0.35 C ATOM 103 O ASN A 7 4.767 3.013 -5.205 1.00 0.39 O ATOM 104 CB ASN A 7 7.706 4.189 -6.241 1.00 0.53 C ATOM 105 CG ASN A 7 8.630 5.388 -6.016 1.00 0.61 C ATOM 106 OD1 ASN A 7 9.810 5.322 -6.302 1.00 1.12 O ATOM 107 ND2 ASN A 7 8.143 6.490 -5.514 1.00 1.35 N ATOM 0 H ASN A 7 9.023 3.310 -4.448 1.00 0.33 H new ATOM 0 HA ASN A 7 6.485 4.674 -4.492 1.00 0.39 H new ATOM 0 HB2 ASN A 7 8.281 3.338 -6.607 1.00 0.53 H new ATOM 0 HB3 ASN A 7 6.966 4.426 -7.005 1.00 0.53 H new ATOM 0 HD21 ASN A 7 8.752 7.294 -5.362 1.00 1.35 H new ATOM 0 HD22 ASN A 7 7.153 6.547 -5.274 1.00 1.35 H new ATOM 114 N ARG A 8 6.364 1.497 -5.366 1.00 0.35 N ATOM 115 CA ARG A 8 5.372 0.398 -5.629 1.00 0.40 C ATOM 116 C ARG A 8 4.403 0.241 -4.452 1.00 0.33 C ATOM 117 O ARG A 8 3.197 0.217 -4.634 1.00 0.37 O ATOM 118 CB ARG A 8 6.206 -0.877 -5.810 1.00 0.48 C ATOM 119 CG ARG A 8 5.284 -2.061 -6.132 1.00 1.09 C ATOM 120 CD ARG A 8 4.654 -1.853 -7.514 1.00 1.30 C ATOM 121 NE ARG A 8 3.837 -3.076 -7.768 1.00 1.95 N ATOM 122 CZ ARG A 8 3.383 -3.321 -8.968 1.00 2.36 C ATOM 123 NH1 ARG A 8 4.186 -3.274 -9.996 1.00 2.85 N ATOM 124 NH2 ARG A 8 2.124 -3.614 -9.140 1.00 2.93 N ATOM 0 H ARG A 8 7.341 1.204 -5.352 1.00 0.35 H new ATOM 0 HA ARG A 8 4.764 0.614 -6.507 1.00 0.40 H new ATOM 0 HB2 ARG A 8 6.929 -0.738 -6.614 1.00 0.48 H new ATOM 0 HB3 ARG A 8 6.774 -1.083 -4.903 1.00 0.48 H new ATOM 0 HG2 ARG A 8 5.850 -2.992 -6.114 1.00 1.09 H new ATOM 0 HG3 ARG A 8 4.505 -2.147 -5.374 1.00 1.09 H new ATOM 0 HD2 ARG A 8 4.034 -0.956 -7.532 1.00 1.30 H new ATOM 0 HD3 ARG A 8 5.420 -1.727 -8.279 1.00 1.30 H new ATOM 0 HE ARG A 8 3.633 -3.721 -7.004 1.00 1.95 H new ATOM 0 HH11 ARG A 8 5.171 -3.045 -9.864 1.00 2.85 H new ATOM 0 HH12 ARG A 8 3.828 -3.466 -10.932 1.00 2.85 H new ATOM 0 HH21 ARG A 8 1.495 -3.652 -8.338 1.00 2.93 H new ATOM 0 HH22 ARG A 8 1.768 -3.805 -10.077 1.00 2.93 H new ATOM 138 N VAL A 9 4.909 0.137 -3.246 1.00 0.29 N ATOM 139 CA VAL A 9 3.993 -0.004 -2.079 1.00 0.32 C ATOM 140 C VAL A 9 3.265 1.331 -1.868 1.00 0.29 C ATOM 141 O VAL A 9 2.088 1.381 -1.572 1.00 0.32 O ATOM 142 CB VAL A 9 4.883 -0.369 -0.868 1.00 0.41 C ATOM 143 CG1 VAL A 9 5.718 -1.621 -1.186 1.00 0.79 C ATOM 144 CG2 VAL A 9 5.818 0.792 -0.505 1.00 1.07 C ATOM 0 H VAL A 9 5.905 0.144 -3.025 1.00 0.29 H new ATOM 0 HA VAL A 9 3.236 -0.774 -2.224 1.00 0.32 H new ATOM 0 HB VAL A 9 4.232 -0.571 -0.018 1.00 0.41 H new ATOM 0 HG11 VAL A 9 6.341 -1.870 -0.327 1.00 0.79 H new ATOM 0 HG12 VAL A 9 5.053 -2.456 -1.406 1.00 0.79 H new ATOM 0 HG13 VAL A 9 6.352 -1.425 -2.050 1.00 0.79 H new ATOM 0 HG21 VAL A 9 6.433 0.510 0.350 1.00 1.07 H new ATOM 0 HG22 VAL A 9 6.461 1.021 -1.355 1.00 1.07 H new ATOM 0 HG23 VAL A 9 5.225 1.671 -0.251 1.00 1.07 H new ATOM 154 N ALA A 10 3.988 2.411 -2.018 1.00 0.28 N ATOM 155 CA ALA A 10 3.399 3.775 -1.830 1.00 0.34 C ATOM 156 C ALA A 10 2.249 4.071 -2.810 1.00 0.33 C ATOM 157 O ALA A 10 1.197 4.533 -2.409 1.00 0.36 O ATOM 158 CB ALA A 10 4.559 4.743 -2.081 1.00 0.42 C ATOM 0 H ALA A 10 4.977 2.407 -2.267 1.00 0.28 H new ATOM 0 HA ALA A 10 2.965 3.868 -0.835 1.00 0.34 H new ATOM 0 HB1 ALA A 10 4.209 5.769 -1.962 1.00 0.42 H new ATOM 0 HB2 ALA A 10 5.358 4.547 -1.366 1.00 0.42 H new ATOM 0 HB3 ALA A 10 4.937 4.603 -3.094 1.00 0.42 H new ATOM 164 N VAL A 11 2.454 3.856 -4.093 1.00 0.35 N ATOM 165 CA VAL A 11 1.380 4.183 -5.090 1.00 0.42 C ATOM 166 C VAL A 11 0.097 3.389 -4.826 1.00 0.41 C ATOM 167 O VAL A 11 -0.986 3.945 -4.861 1.00 0.41 O ATOM 168 CB VAL A 11 1.960 3.854 -6.475 1.00 0.52 C ATOM 169 CG1 VAL A 11 3.220 4.694 -6.727 1.00 0.93 C ATOM 170 CG2 VAL A 11 2.304 2.369 -6.567 1.00 0.95 C ATOM 0 H VAL A 11 3.312 3.471 -4.489 1.00 0.35 H new ATOM 0 HA VAL A 11 1.098 5.233 -5.019 1.00 0.42 H new ATOM 0 HB VAL A 11 1.212 4.090 -7.232 1.00 0.52 H new ATOM 0 HG11 VAL A 11 3.626 4.456 -7.710 1.00 0.93 H new ATOM 0 HG12 VAL A 11 2.965 5.753 -6.687 1.00 0.93 H new ATOM 0 HG13 VAL A 11 3.965 4.471 -5.963 1.00 0.93 H new ATOM 0 HG21 VAL A 11 2.714 2.151 -7.553 1.00 0.95 H new ATOM 0 HG22 VAL A 11 3.041 2.118 -5.804 1.00 0.95 H new ATOM 0 HG23 VAL A 11 1.403 1.776 -6.409 1.00 0.95 H new ATOM 180 N GLN A 12 0.191 2.106 -4.568 1.00 0.41 N ATOM 181 CA GLN A 12 -1.057 1.312 -4.309 1.00 0.43 C ATOM 182 C GLN A 12 -1.802 1.871 -3.092 1.00 0.39 C ATOM 183 O GLN A 12 -2.994 2.100 -3.141 1.00 0.41 O ATOM 184 CB GLN A 12 -0.581 -0.119 -4.052 1.00 0.49 C ATOM 185 CG GLN A 12 -0.059 -0.718 -5.361 1.00 0.95 C ATOM 186 CD GLN A 12 -1.211 -0.845 -6.365 1.00 1.11 C ATOM 187 OE1 GLN A 12 -1.173 -0.255 -7.427 1.00 1.61 O ATOM 188 NE2 GLN A 12 -2.238 -1.597 -6.074 1.00 1.84 N ATOM 0 H GLN A 12 1.063 1.579 -4.525 1.00 0.41 H new ATOM 0 HA GLN A 12 -1.753 1.356 -5.147 1.00 0.43 H new ATOM 0 HB2 GLN A 12 0.205 -0.124 -3.297 1.00 0.49 H new ATOM 0 HB3 GLN A 12 -1.400 -0.723 -3.663 1.00 0.49 H new ATOM 0 HG2 GLN A 12 0.728 -0.086 -5.773 1.00 0.95 H new ATOM 0 HG3 GLN A 12 0.383 -1.697 -5.174 1.00 0.95 H new ATOM 0 HE21 GLN A 12 -2.271 -2.093 -5.183 1.00 1.84 H new ATOM 0 HE22 GLN A 12 -3.007 -1.689 -6.738 1.00 1.84 H new ATOM 197 N GLY A 13 -1.107 2.060 -1.990 1.00 0.36 N ATOM 198 CA GLY A 13 -1.748 2.576 -0.728 1.00 0.36 C ATOM 199 C GLY A 13 -2.655 3.770 -1.070 1.00 0.34 C ATOM 200 O GLY A 13 -3.756 3.909 -0.570 1.00 0.34 O ATOM 0 H GLY A 13 -0.107 1.876 -1.909 1.00 0.36 H new ATOM 0 HA2 GLY A 13 -2.330 1.786 -0.253 1.00 0.36 H new ATOM 0 HA3 GLY A 13 -0.981 2.879 -0.015 1.00 0.36 H new ATOM 204 N ASP A 14 -2.175 4.619 -1.937 1.00 0.35 N ATOM 205 CA ASP A 14 -2.958 5.817 -2.366 1.00 0.36 C ATOM 206 C ASP A 14 -4.207 5.402 -3.148 1.00 0.33 C ATOM 207 O ASP A 14 -5.249 6.020 -3.038 1.00 0.34 O ATOM 208 CB ASP A 14 -2.009 6.613 -3.265 1.00 0.42 C ATOM 209 CG ASP A 14 -0.903 7.240 -2.416 1.00 0.48 C ATOM 210 OD1 ASP A 14 -1.202 7.676 -1.316 1.00 1.00 O ATOM 211 OD2 ASP A 14 0.226 7.272 -2.878 1.00 1.12 O ATOM 0 H ASP A 14 -1.258 4.533 -2.375 1.00 0.35 H new ATOM 0 HA ASP A 14 -3.304 6.399 -1.512 1.00 0.36 H new ATOM 0 HB2 ASP A 14 -1.574 5.959 -4.021 1.00 0.42 H new ATOM 0 HB3 ASP A 14 -2.560 7.390 -3.794 1.00 0.42 H new ATOM 216 N VAL A 15 -4.101 4.375 -3.956 1.00 0.34 N ATOM 217 CA VAL A 15 -5.277 3.937 -4.773 1.00 0.35 C ATOM 218 C VAL A 15 -6.443 3.551 -3.851 1.00 0.33 C ATOM 219 O VAL A 15 -7.581 3.889 -4.117 1.00 0.32 O ATOM 220 CB VAL A 15 -4.770 2.731 -5.582 1.00 0.40 C ATOM 221 CG1 VAL A 15 -5.920 2.096 -6.372 1.00 0.45 C ATOM 222 CG2 VAL A 15 -3.692 3.203 -6.560 1.00 0.46 C ATOM 0 H VAL A 15 -3.254 3.822 -4.085 1.00 0.34 H new ATOM 0 HA VAL A 15 -5.653 4.722 -5.429 1.00 0.35 H new ATOM 0 HB VAL A 15 -4.360 1.990 -4.895 1.00 0.40 H new ATOM 0 HG11 VAL A 15 -5.545 1.244 -6.939 1.00 0.45 H new ATOM 0 HG12 VAL A 15 -6.694 1.760 -5.682 1.00 0.45 H new ATOM 0 HG13 VAL A 15 -6.340 2.832 -7.058 1.00 0.45 H new ATOM 0 HG21 VAL A 15 -3.327 2.353 -7.137 1.00 0.46 H new ATOM 0 HG22 VAL A 15 -4.114 3.947 -7.236 1.00 0.46 H new ATOM 0 HG23 VAL A 15 -2.865 3.646 -6.004 1.00 0.46 H new ATOM 232 N VAL A 16 -6.171 2.875 -2.762 1.00 0.34 N ATOM 233 CA VAL A 16 -7.274 2.506 -1.816 1.00 0.35 C ATOM 234 C VAL A 16 -7.940 3.795 -1.292 1.00 0.33 C ATOM 235 O VAL A 16 -9.151 3.910 -1.259 1.00 0.33 O ATOM 236 CB VAL A 16 -6.591 1.718 -0.688 1.00 0.41 C ATOM 237 CG1 VAL A 16 -7.575 1.468 0.462 1.00 0.70 C ATOM 238 CG2 VAL A 16 -6.112 0.373 -1.240 1.00 0.60 C ATOM 0 H VAL A 16 -5.240 2.564 -2.487 1.00 0.34 H new ATOM 0 HA VAL A 16 -8.059 1.909 -2.281 1.00 0.35 H new ATOM 0 HB VAL A 16 -5.747 2.295 -0.311 1.00 0.41 H new ATOM 0 HG11 VAL A 16 -7.076 0.909 1.253 1.00 0.70 H new ATOM 0 HG12 VAL A 16 -7.923 2.422 0.857 1.00 0.70 H new ATOM 0 HG13 VAL A 16 -8.426 0.895 0.094 1.00 0.70 H new ATOM 0 HG21 VAL A 16 -5.626 -0.194 -0.446 1.00 0.60 H new ATOM 0 HG22 VAL A 16 -6.966 -0.190 -1.617 1.00 0.60 H new ATOM 0 HG23 VAL A 16 -5.403 0.544 -2.050 1.00 0.60 H new ATOM 248 N ARG A 17 -7.147 4.759 -0.887 1.00 0.34 N ATOM 249 CA ARG A 17 -7.713 6.047 -0.366 1.00 0.36 C ATOM 250 C ARG A 17 -8.569 6.735 -1.438 1.00 0.32 C ATOM 251 O ARG A 17 -9.607 7.300 -1.147 1.00 0.33 O ATOM 252 CB ARG A 17 -6.496 6.917 -0.028 1.00 0.41 C ATOM 253 CG ARG A 17 -6.960 8.252 0.565 1.00 1.01 C ATOM 254 CD ARG A 17 -5.741 9.117 0.901 1.00 1.36 C ATOM 255 NE ARG A 17 -6.303 10.407 1.390 1.00 1.99 N ATOM 256 CZ ARG A 17 -5.730 11.037 2.379 1.00 2.51 C ATOM 257 NH1 ARG A 17 -4.722 11.836 2.153 1.00 3.15 N ATOM 258 NH2 ARG A 17 -6.163 10.864 3.597 1.00 2.93 N ATOM 0 H ARG A 17 -6.128 4.710 -0.895 1.00 0.34 H new ATOM 0 HA ARG A 17 -8.355 5.882 0.499 1.00 0.36 H new ATOM 0 HB2 ARG A 17 -5.852 6.398 0.682 1.00 0.41 H new ATOM 0 HB3 ARG A 17 -5.903 7.094 -0.926 1.00 0.41 H new ATOM 0 HG2 ARG A 17 -7.603 8.772 -0.144 1.00 1.01 H new ATOM 0 HG3 ARG A 17 -7.552 8.076 1.463 1.00 1.01 H new ATOM 0 HD2 ARG A 17 -5.120 8.644 1.662 1.00 1.36 H new ATOM 0 HD3 ARG A 17 -5.111 9.268 0.024 1.00 1.36 H new ATOM 0 HE ARG A 17 -7.137 10.798 0.951 1.00 1.99 H new ATOM 0 HH11 ARG A 17 -4.380 11.969 1.201 1.00 3.15 H new ATOM 0 HH12 ARG A 17 -4.277 12.327 2.928 1.00 3.15 H new ATOM 0 HH21 ARG A 17 -6.948 10.237 3.775 1.00 2.93 H new ATOM 0 HH22 ARG A 17 -5.717 11.355 4.372 1.00 2.93 H new ATOM 272 N GLU A 18 -8.128 6.704 -2.671 1.00 0.32 N ATOM 273 CA GLU A 18 -8.899 7.372 -3.770 1.00 0.33 C ATOM 274 C GLU A 18 -10.294 6.760 -3.878 1.00 0.30 C ATOM 275 O GLU A 18 -11.279 7.455 -4.034 1.00 0.35 O ATOM 276 CB GLU A 18 -8.096 7.086 -5.041 1.00 0.39 C ATOM 277 CG GLU A 18 -8.642 7.924 -6.204 1.00 1.06 C ATOM 278 CD GLU A 18 -7.698 7.837 -7.415 1.00 1.56 C ATOM 279 OE1 GLU A 18 -6.686 7.158 -7.322 1.00 2.12 O ATOM 280 OE2 GLU A 18 -8.007 8.457 -8.420 1.00 2.23 O ATOM 0 H GLU A 18 -7.266 6.245 -2.966 1.00 0.32 H new ATOM 0 HA GLU A 18 -9.029 8.440 -3.596 1.00 0.33 H new ATOM 0 HB2 GLU A 18 -7.044 7.318 -4.877 1.00 0.39 H new ATOM 0 HB3 GLU A 18 -8.154 6.026 -5.287 1.00 0.39 H new ATOM 0 HG2 GLU A 18 -9.634 7.569 -6.482 1.00 1.06 H new ATOM 0 HG3 GLU A 18 -8.750 8.963 -5.893 1.00 1.06 H new ATOM 287 N LEU A 19 -10.377 5.461 -3.792 1.00 0.28 N ATOM 288 CA LEU A 19 -11.707 4.782 -3.885 1.00 0.32 C ATOM 289 C LEU A 19 -12.637 5.264 -2.767 1.00 0.36 C ATOM 290 O LEU A 19 -13.816 5.472 -2.979 1.00 0.42 O ATOM 291 CB LEU A 19 -11.412 3.296 -3.735 1.00 0.34 C ATOM 292 CG LEU A 19 -10.684 2.795 -4.982 1.00 0.43 C ATOM 293 CD1 LEU A 19 -10.237 1.348 -4.770 1.00 1.02 C ATOM 294 CD2 LEU A 19 -11.628 2.864 -6.183 1.00 0.69 C ATOM 0 H LEU A 19 -9.581 4.836 -3.661 1.00 0.28 H new ATOM 0 HA LEU A 19 -12.210 5.002 -4.827 1.00 0.32 H new ATOM 0 HB2 LEU A 19 -10.801 3.123 -2.849 1.00 0.34 H new ATOM 0 HB3 LEU A 19 -12.340 2.742 -3.595 1.00 0.34 H new ATOM 0 HG LEU A 19 -9.810 3.420 -5.166 1.00 0.43 H new ATOM 0 HD11 LEU A 19 -9.718 0.993 -5.661 1.00 1.02 H new ATOM 0 HD12 LEU A 19 -9.565 1.297 -3.914 1.00 1.02 H new ATOM 0 HD13 LEU A 19 -11.109 0.721 -4.584 1.00 1.02 H new ATOM 0 HD21 LEU A 19 -11.111 2.507 -7.073 1.00 0.69 H new ATOM 0 HD22 LEU A 19 -12.501 2.239 -5.996 1.00 0.69 H new ATOM 0 HD23 LEU A 19 -11.946 3.895 -6.337 1.00 0.69 H new ATOM 306 N LYS A 20 -12.116 5.444 -1.577 1.00 0.39 N ATOM 307 CA LYS A 20 -12.969 5.916 -0.445 1.00 0.51 C ATOM 308 C LYS A 20 -13.548 7.281 -0.793 1.00 0.57 C ATOM 309 O LYS A 20 -14.728 7.530 -0.625 1.00 0.67 O ATOM 310 CB LYS A 20 -12.036 6.017 0.765 1.00 0.59 C ATOM 311 CG LYS A 20 -11.580 4.620 1.203 1.00 0.84 C ATOM 312 CD LYS A 20 -12.791 3.764 1.587 1.00 1.09 C ATOM 313 CE LYS A 20 -12.375 2.757 2.662 1.00 1.44 C ATOM 314 NZ LYS A 20 -13.601 1.960 2.950 1.00 2.08 N ATOM 0 H LYS A 20 -11.136 5.284 -1.342 1.00 0.39 H new ATOM 0 HA LYS A 20 -13.802 5.243 -0.241 1.00 0.51 H new ATOM 0 HB2 LYS A 20 -11.169 6.628 0.514 1.00 0.59 H new ATOM 0 HB3 LYS A 20 -12.549 6.514 1.588 1.00 0.59 H new ATOM 0 HG2 LYS A 20 -11.028 4.140 0.395 1.00 0.84 H new ATOM 0 HG3 LYS A 20 -10.899 4.701 2.050 1.00 0.84 H new ATOM 0 HD2 LYS A 20 -13.597 4.398 1.958 1.00 1.09 H new ATOM 0 HD3 LYS A 20 -13.174 3.241 0.711 1.00 1.09 H new ATOM 0 HE2 LYS A 20 -11.565 2.119 2.310 1.00 1.44 H new ATOM 0 HE3 LYS A 20 -12.016 3.264 3.558 1.00 1.44 H new ATOM 0 HZ1 LYS A 20 -13.650 1.755 3.968 1.00 2.08 H new ATOM 0 HZ2 LYS A 20 -14.442 2.501 2.665 1.00 2.08 H new ATOM 0 HZ3 LYS A 20 -13.567 1.067 2.418 1.00 2.08 H new ATOM 328 N ALA A 21 -12.729 8.147 -1.327 1.00 0.55 N ATOM 329 CA ALA A 21 -13.228 9.487 -1.751 1.00 0.67 C ATOM 330 C ALA A 21 -14.271 9.285 -2.856 1.00 0.69 C ATOM 331 O ALA A 21 -15.161 10.092 -3.044 1.00 0.81 O ATOM 332 CB ALA A 21 -12.003 10.230 -2.289 1.00 0.67 C ATOM 0 H ALA A 21 -11.735 7.984 -1.488 1.00 0.55 H new ATOM 0 HA ALA A 21 -13.695 10.047 -0.941 1.00 0.67 H new ATOM 0 HB1 ALA A 21 -12.298 11.226 -2.620 1.00 0.67 H new ATOM 0 HB2 ALA A 21 -11.255 10.316 -1.501 1.00 0.67 H new ATOM 0 HB3 ALA A 21 -11.583 9.678 -3.130 1.00 0.67 H new ATOM 338 N LYS A 22 -14.165 8.190 -3.578 1.00 0.62 N ATOM 339 CA LYS A 22 -15.145 7.897 -4.660 1.00 0.71 C ATOM 340 C LYS A 22 -16.388 7.186 -4.093 1.00 0.74 C ATOM 341 O LYS A 22 -17.221 6.718 -4.842 1.00 0.81 O ATOM 342 CB LYS A 22 -14.401 6.975 -5.630 1.00 0.73 C ATOM 343 CG LYS A 22 -13.250 7.739 -6.287 1.00 1.07 C ATOM 344 CD LYS A 22 -13.812 8.698 -7.333 1.00 1.07 C ATOM 345 CE LYS A 22 -12.662 9.434 -8.024 1.00 1.91 C ATOM 346 NZ LYS A 22 -13.313 10.281 -9.062 1.00 2.11 N ATOM 0 H LYS A 22 -13.435 7.488 -3.458 1.00 0.62 H new ATOM 0 HA LYS A 22 -15.499 8.807 -5.144 1.00 0.71 H new ATOM 0 HB2 LYS A 22 -14.016 6.105 -5.097 1.00 0.73 H new ATOM 0 HB3 LYS A 22 -15.086 6.604 -6.392 1.00 0.73 H new ATOM 0 HG2 LYS A 22 -12.689 8.292 -5.534 1.00 1.07 H new ATOM 0 HG3 LYS A 22 -12.555 7.041 -6.753 1.00 1.07 H new ATOM 0 HD2 LYS A 22 -14.399 8.147 -8.068 1.00 1.07 H new ATOM 0 HD3 LYS A 22 -14.484 9.414 -6.861 1.00 1.07 H new ATOM 0 HE2 LYS A 22 -12.100 10.042 -7.315 1.00 1.91 H new ATOM 0 HE3 LYS A 22 -11.958 8.733 -8.472 1.00 1.91 H new ATOM 0 HZ1 LYS A 22 -12.587 10.817 -9.579 1.00 2.11 H new ATOM 0 HZ2 LYS A 22 -13.835 9.675 -9.727 1.00 2.11 H new ATOM 0 HZ3 LYS A 22 -13.973 10.943 -8.606 1.00 2.11 H new ATOM 360 N LYS A 23 -16.511 7.083 -2.779 1.00 0.72 N ATOM 361 CA LYS A 23 -17.698 6.390 -2.163 1.00 0.79 C ATOM 362 C LYS A 23 -17.794 4.944 -2.650 1.00 0.77 C ATOM 363 O LYS A 23 -18.845 4.333 -2.604 1.00 0.85 O ATOM 364 CB LYS A 23 -18.930 7.176 -2.608 1.00 0.91 C ATOM 365 CG LYS A 23 -18.825 8.621 -2.118 1.00 0.97 C ATOM 366 CD LYS A 23 -19.058 8.664 -0.603 1.00 1.26 C ATOM 367 CE LYS A 23 -20.524 9.019 -0.311 1.00 1.53 C ATOM 368 NZ LYS A 23 -21.039 7.903 0.535 1.00 2.28 N ATOM 0 H LYS A 23 -15.837 7.451 -2.108 1.00 0.72 H new ATOM 0 HA LYS A 23 -17.611 6.359 -1.077 1.00 0.79 H new ATOM 0 HB2 LYS A 23 -19.013 7.156 -3.695 1.00 0.91 H new ATOM 0 HB3 LYS A 23 -19.833 6.712 -2.210 1.00 0.91 H new ATOM 0 HG2 LYS A 23 -17.842 9.027 -2.357 1.00 0.97 H new ATOM 0 HG3 LYS A 23 -19.560 9.244 -2.628 1.00 0.97 H new ATOM 0 HD2 LYS A 23 -18.813 7.698 -0.161 1.00 1.26 H new ATOM 0 HD3 LYS A 23 -18.398 9.401 -0.145 1.00 1.26 H new ATOM 0 HE2 LYS A 23 -20.601 9.974 0.208 1.00 1.53 H new ATOM 0 HE3 LYS A 23 -21.098 9.110 -1.233 1.00 1.53 H new ATOM 0 HZ1 LYS A 23 -22.036 8.079 0.773 1.00 2.28 H new ATOM 0 HZ2 LYS A 23 -20.961 7.007 0.013 1.00 2.28 H new ATOM 0 HZ3 LYS A 23 -20.480 7.844 1.410 1.00 2.28 H new ATOM 382 N ALA A 24 -16.706 4.398 -3.114 1.00 0.68 N ATOM 383 CA ALA A 24 -16.719 2.987 -3.610 1.00 0.70 C ATOM 384 C ALA A 24 -17.126 2.030 -2.477 1.00 0.71 C ATOM 385 O ALA A 24 -16.846 2.294 -1.324 1.00 0.71 O ATOM 386 CB ALA A 24 -15.285 2.704 -4.061 1.00 0.62 C ATOM 0 H ALA A 24 -15.802 4.867 -3.173 1.00 0.68 H new ATOM 0 HA ALA A 24 -17.433 2.844 -4.421 1.00 0.70 H new ATOM 0 HB1 ALA A 24 -15.217 1.684 -4.439 1.00 0.62 H new ATOM 0 HB2 ALA A 24 -15.007 3.402 -4.850 1.00 0.62 H new ATOM 0 HB3 ALA A 24 -14.607 2.824 -3.216 1.00 0.62 H new ATOM 392 N PRO A 25 -17.781 0.945 -2.834 1.00 0.77 N ATOM 393 CA PRO A 25 -18.221 -0.036 -1.811 1.00 0.82 C ATOM 394 C PRO A 25 -17.024 -0.784 -1.222 1.00 0.71 C ATOM 395 O PRO A 25 -15.919 -0.709 -1.724 1.00 0.60 O ATOM 396 CB PRO A 25 -19.137 -0.982 -2.585 1.00 0.93 C ATOM 397 CG PRO A 25 -18.698 -0.870 -4.008 1.00 0.91 C ATOM 398 CD PRO A 25 -18.169 0.528 -4.193 1.00 0.84 C ATOM 0 HA PRO A 25 -18.722 0.432 -0.963 1.00 0.82 H new ATOM 0 HB2 PRO A 25 -19.043 -2.006 -2.223 1.00 0.93 H new ATOM 0 HB3 PRO A 25 -20.183 -0.698 -2.472 1.00 0.93 H new ATOM 0 HG2 PRO A 25 -17.928 -1.608 -4.234 1.00 0.91 H new ATOM 0 HG3 PRO A 25 -19.530 -1.061 -4.685 1.00 0.91 H new ATOM 0 HD2 PRO A 25 -17.318 0.546 -4.874 1.00 0.84 H new ATOM 0 HD3 PRO A 25 -18.927 1.189 -4.612 1.00 0.84 H new ATOM 406 N LYS A 26 -17.247 -1.499 -0.152 1.00 0.76 N ATOM 407 CA LYS A 26 -16.141 -2.263 0.506 1.00 0.68 C ATOM 408 C LYS A 26 -15.469 -3.215 -0.489 1.00 0.60 C ATOM 409 O LYS A 26 -14.291 -3.499 -0.383 1.00 0.52 O ATOM 410 CB LYS A 26 -16.815 -3.047 1.633 1.00 0.82 C ATOM 411 CG LYS A 26 -17.360 -2.073 2.683 1.00 0.93 C ATOM 412 CD LYS A 26 -16.198 -1.426 3.449 1.00 1.22 C ATOM 413 CE LYS A 26 -16.050 -2.089 4.822 1.00 1.61 C ATOM 414 NZ LYS A 26 -14.845 -1.455 5.427 1.00 2.00 N ATOM 0 H LYS A 26 -18.157 -1.589 0.301 1.00 0.76 H new ATOM 0 HA LYS A 26 -15.357 -1.604 0.878 1.00 0.68 H new ATOM 0 HB2 LYS A 26 -17.625 -3.656 1.232 1.00 0.82 H new ATOM 0 HB3 LYS A 26 -16.100 -3.730 2.092 1.00 0.82 H new ATOM 0 HG2 LYS A 26 -17.962 -1.303 2.200 1.00 0.93 H new ATOM 0 HG3 LYS A 26 -18.015 -2.601 3.376 1.00 0.93 H new ATOM 0 HD2 LYS A 26 -15.273 -1.532 2.882 1.00 1.22 H new ATOM 0 HD3 LYS A 26 -16.379 -0.358 3.568 1.00 1.22 H new ATOM 0 HE2 LYS A 26 -16.934 -1.924 5.438 1.00 1.61 H new ATOM 0 HE3 LYS A 26 -15.924 -3.168 4.728 1.00 1.61 H new ATOM 0 HZ1 LYS A 26 -14.678 -1.858 6.371 1.00 2.00 H new ATOM 0 HZ2 LYS A 26 -14.018 -1.634 4.823 1.00 2.00 H new ATOM 0 HZ3 LYS A 26 -14.997 -0.430 5.510 1.00 2.00 H new ATOM 428 N GLU A 27 -16.208 -3.710 -1.449 1.00 0.66 N ATOM 429 CA GLU A 27 -15.611 -4.649 -2.450 1.00 0.65 C ATOM 430 C GLU A 27 -14.449 -3.978 -3.190 1.00 0.56 C ATOM 431 O GLU A 27 -13.429 -4.593 -3.439 1.00 0.55 O ATOM 432 CB GLU A 27 -16.750 -4.990 -3.413 1.00 0.78 C ATOM 433 CG GLU A 27 -17.759 -5.892 -2.695 1.00 1.25 C ATOM 434 CD GLU A 27 -19.034 -6.055 -3.537 1.00 1.61 C ATOM 435 OE1 GLU A 27 -19.100 -5.485 -4.616 1.00 2.08 O ATOM 436 OE2 GLU A 27 -19.927 -6.751 -3.084 1.00 2.22 O ATOM 0 H GLU A 27 -17.198 -3.506 -1.584 1.00 0.66 H new ATOM 0 HA GLU A 27 -15.202 -5.543 -1.979 1.00 0.65 H new ATOM 0 HB2 GLU A 27 -17.238 -4.078 -3.756 1.00 0.78 H new ATOM 0 HB3 GLU A 27 -16.358 -5.493 -4.297 1.00 0.78 H new ATOM 0 HG2 GLU A 27 -17.313 -6.869 -2.508 1.00 1.25 H new ATOM 0 HG3 GLU A 27 -18.010 -5.465 -1.724 1.00 1.25 H new ATOM 443 N ASP A 28 -14.588 -2.721 -3.528 1.00 0.53 N ATOM 444 CA ASP A 28 -13.480 -2.007 -4.237 1.00 0.49 C ATOM 445 C ASP A 28 -12.312 -1.752 -3.284 1.00 0.39 C ATOM 446 O ASP A 28 -11.162 -1.942 -3.631 1.00 0.36 O ATOM 447 CB ASP A 28 -14.084 -0.676 -4.691 1.00 0.52 C ATOM 448 CG ASP A 28 -14.851 -0.866 -6.007 1.00 0.68 C ATOM 449 OD1 ASP A 28 -14.576 -1.831 -6.705 1.00 1.05 O ATOM 450 OD2 ASP A 28 -15.696 -0.037 -6.299 1.00 1.46 O ATOM 0 H ASP A 28 -15.419 -2.158 -3.345 1.00 0.53 H new ATOM 0 HA ASP A 28 -13.093 -2.591 -5.072 1.00 0.49 H new ATOM 0 HB2 ASP A 28 -14.755 -0.291 -3.923 1.00 0.52 H new ATOM 0 HB3 ASP A 28 -13.295 0.064 -4.825 1.00 0.52 H new ATOM 455 N VAL A 29 -12.605 -1.315 -2.087 1.00 0.37 N ATOM 456 CA VAL A 29 -11.518 -1.036 -1.101 1.00 0.32 C ATOM 457 C VAL A 29 -10.857 -2.344 -0.653 1.00 0.29 C ATOM 458 O VAL A 29 -9.654 -2.411 -0.497 1.00 0.27 O ATOM 459 CB VAL A 29 -12.220 -0.334 0.072 1.00 0.38 C ATOM 460 CG1 VAL A 29 -11.230 -0.079 1.217 1.00 0.57 C ATOM 461 CG2 VAL A 29 -12.783 1.003 -0.413 1.00 0.65 C ATOM 0 H VAL A 29 -13.551 -1.139 -1.749 1.00 0.37 H new ATOM 0 HA VAL A 29 -10.722 -0.419 -1.519 1.00 0.32 H new ATOM 0 HB VAL A 29 -13.024 -0.973 0.438 1.00 0.38 H new ATOM 0 HG11 VAL A 29 -11.745 0.419 2.039 1.00 0.57 H new ATOM 0 HG12 VAL A 29 -10.824 -1.029 1.565 1.00 0.57 H new ATOM 0 HG13 VAL A 29 -10.417 0.554 0.861 1.00 0.57 H new ATOM 0 HG21 VAL A 29 -13.283 1.508 0.413 1.00 0.65 H new ATOM 0 HG22 VAL A 29 -11.970 1.628 -0.782 1.00 0.65 H new ATOM 0 HG23 VAL A 29 -13.498 0.827 -1.217 1.00 0.65 H new ATOM 471 N ASP A 30 -11.631 -3.378 -0.434 1.00 0.34 N ATOM 472 CA ASP A 30 -11.037 -4.672 0.024 1.00 0.37 C ATOM 473 C ASP A 30 -10.016 -5.198 -0.988 1.00 0.34 C ATOM 474 O ASP A 30 -8.923 -5.583 -0.628 1.00 0.34 O ATOM 475 CB ASP A 30 -12.217 -5.643 0.141 1.00 0.45 C ATOM 476 CG ASP A 30 -13.093 -5.261 1.339 1.00 0.51 C ATOM 477 OD1 ASP A 30 -12.575 -4.656 2.265 1.00 1.33 O ATOM 478 OD2 ASP A 30 -14.269 -5.583 1.311 1.00 1.02 O ATOM 0 H ASP A 30 -12.644 -3.383 -0.552 1.00 0.34 H new ATOM 0 HA ASP A 30 -10.507 -4.553 0.969 1.00 0.37 H new ATOM 0 HB2 ASP A 30 -12.809 -5.621 -0.774 1.00 0.45 H new ATOM 0 HB3 ASP A 30 -11.850 -6.662 0.259 1.00 0.45 H new ATOM 483 N ALA A 31 -10.358 -5.221 -2.247 1.00 0.36 N ATOM 484 CA ALA A 31 -9.393 -5.729 -3.269 1.00 0.38 C ATOM 485 C ALA A 31 -8.131 -4.866 -3.295 1.00 0.33 C ATOM 486 O ALA A 31 -7.024 -5.370 -3.260 1.00 0.36 O ATOM 487 CB ALA A 31 -10.131 -5.646 -4.604 1.00 0.46 C ATOM 0 H ALA A 31 -11.259 -4.912 -2.613 1.00 0.36 H new ATOM 0 HA ALA A 31 -9.071 -6.747 -3.049 1.00 0.38 H new ATOM 0 HB1 ALA A 31 -9.481 -6.004 -5.402 1.00 0.46 H new ATOM 0 HB2 ALA A 31 -11.028 -6.263 -4.563 1.00 0.46 H new ATOM 0 HB3 ALA A 31 -10.411 -4.611 -4.801 1.00 0.46 H new ATOM 493 N ALA A 32 -8.294 -3.571 -3.371 1.00 0.32 N ATOM 494 CA ALA A 32 -7.103 -2.665 -3.418 1.00 0.34 C ATOM 495 C ALA A 32 -6.326 -2.717 -2.101 1.00 0.31 C ATOM 496 O ALA A 32 -5.108 -2.723 -2.102 1.00 0.36 O ATOM 497 CB ALA A 32 -7.668 -1.264 -3.659 1.00 0.39 C ATOM 0 H ALA A 32 -9.198 -3.100 -3.403 1.00 0.32 H new ATOM 0 HA ALA A 32 -6.403 -2.960 -4.200 1.00 0.34 H new ATOM 0 HB1 ALA A 32 -6.850 -0.545 -3.705 1.00 0.39 H new ATOM 0 HB2 ALA A 32 -8.217 -1.250 -4.601 1.00 0.39 H new ATOM 0 HB3 ALA A 32 -8.340 -0.997 -2.843 1.00 0.39 H new ATOM 503 N VAL A 33 -7.008 -2.763 -0.980 1.00 0.26 N ATOM 504 CA VAL A 33 -6.277 -2.825 0.321 1.00 0.29 C ATOM 505 C VAL A 33 -5.534 -4.165 0.399 1.00 0.31 C ATOM 506 O VAL A 33 -4.407 -4.230 0.850 1.00 0.35 O ATOM 507 CB VAL A 33 -7.350 -2.619 1.426 1.00 0.31 C ATOM 508 CG1 VAL A 33 -7.984 -3.934 1.912 1.00 0.55 C ATOM 509 CG2 VAL A 33 -6.706 -1.912 2.621 1.00 0.57 C ATOM 0 H VAL A 33 -8.026 -2.760 -0.912 1.00 0.26 H new ATOM 0 HA VAL A 33 -5.513 -2.057 0.441 1.00 0.29 H new ATOM 0 HB VAL A 33 -8.147 -2.020 0.986 1.00 0.31 H new ATOM 0 HG11 VAL A 33 -8.724 -3.718 2.683 1.00 0.55 H new ATOM 0 HG12 VAL A 33 -8.468 -4.436 1.074 1.00 0.55 H new ATOM 0 HG13 VAL A 33 -7.209 -4.581 2.324 1.00 0.55 H new ATOM 0 HG21 VAL A 33 -7.452 -1.763 3.401 1.00 0.57 H new ATOM 0 HG22 VAL A 33 -5.891 -2.523 3.010 1.00 0.57 H new ATOM 0 HG23 VAL A 33 -6.315 -0.945 2.304 1.00 0.57 H new ATOM 519 N LYS A 34 -6.144 -5.226 -0.084 1.00 0.30 N ATOM 520 CA LYS A 34 -5.448 -6.552 -0.085 1.00 0.34 C ATOM 521 C LYS A 34 -4.173 -6.450 -0.923 1.00 0.35 C ATOM 522 O LYS A 34 -3.139 -6.986 -0.571 1.00 0.38 O ATOM 523 CB LYS A 34 -6.440 -7.539 -0.705 1.00 0.35 C ATOM 524 CG LYS A 34 -7.582 -7.800 0.280 1.00 1.04 C ATOM 525 CD LYS A 34 -7.131 -8.814 1.333 1.00 1.51 C ATOM 526 CE LYS A 34 -8.329 -9.219 2.195 1.00 2.23 C ATOM 527 NZ LYS A 34 -7.763 -10.115 3.242 1.00 2.82 N ATOM 0 H LYS A 34 -7.086 -5.229 -0.474 1.00 0.30 H new ATOM 0 HA LYS A 34 -5.155 -6.874 0.914 1.00 0.34 H new ATOM 0 HB2 LYS A 34 -6.835 -7.137 -1.638 1.00 0.35 H new ATOM 0 HB3 LYS A 34 -5.935 -8.474 -0.949 1.00 0.35 H new ATOM 0 HG2 LYS A 34 -7.880 -6.869 0.762 1.00 1.04 H new ATOM 0 HG3 LYS A 34 -8.455 -8.177 -0.252 1.00 1.04 H new ATOM 0 HD2 LYS A 34 -6.704 -9.692 0.849 1.00 1.51 H new ATOM 0 HD3 LYS A 34 -6.349 -8.383 1.958 1.00 1.51 H new ATOM 0 HE2 LYS A 34 -8.809 -8.347 2.639 1.00 2.23 H new ATOM 0 HE3 LYS A 34 -9.086 -9.733 1.603 1.00 2.23 H new ATOM 0 HZ1 LYS A 34 -8.525 -10.435 3.874 1.00 2.82 H new ATOM 0 HZ2 LYS A 34 -7.319 -10.940 2.790 1.00 2.82 H new ATOM 0 HZ3 LYS A 34 -7.050 -9.597 3.794 1.00 2.82 H new ATOM 541 N GLN A 35 -4.245 -5.752 -2.031 1.00 0.36 N ATOM 542 CA GLN A 35 -3.042 -5.596 -2.904 1.00 0.40 C ATOM 543 C GLN A 35 -1.930 -4.885 -2.127 1.00 0.41 C ATOM 544 O GLN A 35 -0.818 -5.367 -2.034 1.00 0.40 O ATOM 545 CB GLN A 35 -3.510 -4.720 -4.076 1.00 0.47 C ATOM 546 CG GLN A 35 -2.502 -4.804 -5.228 1.00 0.56 C ATOM 547 CD GLN A 35 -2.394 -6.249 -5.728 1.00 1.04 C ATOM 548 OE1 GLN A 35 -3.390 -6.872 -6.041 1.00 1.73 O ATOM 549 NE2 GLN A 35 -1.219 -6.810 -5.816 1.00 1.71 N ATOM 0 H GLN A 35 -5.086 -5.284 -2.368 1.00 0.36 H new ATOM 0 HA GLN A 35 -2.647 -6.554 -3.242 1.00 0.40 H new ATOM 0 HB2 GLN A 35 -4.492 -5.048 -4.416 1.00 0.47 H new ATOM 0 HB3 GLN A 35 -3.615 -3.686 -3.748 1.00 0.47 H new ATOM 0 HG2 GLN A 35 -2.814 -4.151 -6.043 1.00 0.56 H new ATOM 0 HG3 GLN A 35 -1.526 -4.452 -4.894 1.00 0.56 H new ATOM 0 HE21 GLN A 35 -0.383 -6.287 -5.553 1.00 1.71 H new ATOM 0 HE22 GLN A 35 -1.136 -7.771 -6.147 1.00 1.71 H new ATOM 558 N LEU A 36 -2.235 -3.746 -1.558 1.00 0.47 N ATOM 559 CA LEU A 36 -1.211 -2.995 -0.765 1.00 0.55 C ATOM 560 C LEU A 36 -0.725 -3.866 0.411 1.00 0.52 C ATOM 561 O LEU A 36 0.451 -3.898 0.722 1.00 0.53 O ATOM 562 CB LEU A 36 -1.921 -1.676 -0.342 1.00 0.72 C ATOM 563 CG LEU A 36 -1.917 -1.450 1.180 1.00 0.59 C ATOM 564 CD1 LEU A 36 -0.493 -1.141 1.652 1.00 1.53 C ATOM 565 CD2 LEU A 36 -2.844 -0.276 1.524 1.00 1.26 C ATOM 0 H LEU A 36 -3.152 -3.302 -1.608 1.00 0.47 H new ATOM 0 HA LEU A 36 -0.304 -2.754 -1.320 1.00 0.55 H new ATOM 0 HB2 LEU A 36 -1.430 -0.834 -0.830 1.00 0.72 H new ATOM 0 HB3 LEU A 36 -2.951 -1.695 -0.698 1.00 0.72 H new ATOM 0 HG LEU A 36 -2.272 -2.350 1.682 1.00 0.59 H new ATOM 0 HD11 LEU A 36 -0.494 -0.981 2.730 1.00 1.53 H new ATOM 0 HD12 LEU A 36 0.161 -1.979 1.410 1.00 1.53 H new ATOM 0 HD13 LEU A 36 -0.131 -0.242 1.153 1.00 1.53 H new ATOM 0 HD21 LEU A 36 -2.842 -0.115 2.602 1.00 1.26 H new ATOM 0 HD22 LEU A 36 -2.492 0.625 1.022 1.00 1.26 H new ATOM 0 HD23 LEU A 36 -3.857 -0.503 1.193 1.00 1.26 H new ATOM 577 N LEU A 37 -1.622 -4.582 1.051 1.00 0.51 N ATOM 578 CA LEU A 37 -1.208 -5.462 2.191 1.00 0.53 C ATOM 579 C LEU A 37 -0.199 -6.498 1.698 1.00 0.47 C ATOM 580 O LEU A 37 0.777 -6.795 2.361 1.00 0.48 O ATOM 581 CB LEU A 37 -2.491 -6.138 2.671 1.00 0.59 C ATOM 582 CG LEU A 37 -3.371 -5.121 3.405 1.00 0.75 C ATOM 583 CD1 LEU A 37 -4.790 -5.675 3.552 1.00 1.36 C ATOM 584 CD2 LEU A 37 -2.790 -4.866 4.795 1.00 1.24 C ATOM 0 H LEU A 37 -2.618 -4.595 0.834 1.00 0.51 H new ATOM 0 HA LEU A 37 -0.731 -4.904 2.996 1.00 0.53 H new ATOM 0 HB2 LEU A 37 -3.032 -6.555 1.822 1.00 0.59 H new ATOM 0 HB3 LEU A 37 -2.249 -6.969 3.334 1.00 0.59 H new ATOM 0 HG LEU A 37 -3.401 -4.192 2.835 1.00 0.75 H new ATOM 0 HD11 LEU A 37 -5.412 -4.948 4.075 1.00 1.36 H new ATOM 0 HD12 LEU A 37 -5.209 -5.868 2.565 1.00 1.36 H new ATOM 0 HD13 LEU A 37 -4.761 -6.604 4.122 1.00 1.36 H new ATOM 0 HD21 LEU A 37 -3.412 -4.143 5.322 1.00 1.24 H new ATOM 0 HD22 LEU A 37 -2.765 -5.800 5.356 1.00 1.24 H new ATOM 0 HD23 LEU A 37 -1.778 -4.473 4.700 1.00 1.24 H new ATOM 596 N SER A 38 -0.418 -7.030 0.524 1.00 0.41 N ATOM 597 CA SER A 38 0.540 -8.026 -0.043 1.00 0.39 C ATOM 598 C SER A 38 1.922 -7.379 -0.185 1.00 0.37 C ATOM 599 O SER A 38 2.940 -7.998 0.059 1.00 0.37 O ATOM 600 CB SER A 38 -0.028 -8.409 -1.411 1.00 0.42 C ATOM 601 OG SER A 38 -1.241 -9.130 -1.231 1.00 1.31 O ATOM 0 H SER A 38 -1.221 -6.817 -0.068 1.00 0.41 H new ATOM 0 HA SER A 38 0.656 -8.904 0.593 1.00 0.39 H new ATOM 0 HB2 SER A 38 -0.208 -7.514 -2.006 1.00 0.42 H new ATOM 0 HB3 SER A 38 0.692 -9.017 -1.959 1.00 0.42 H new ATOM 0 HG SER A 38 -1.961 -8.506 -1.001 1.00 1.31 H new ATOM 607 N LEU A 39 1.956 -6.134 -0.593 1.00 0.39 N ATOM 608 CA LEU A 39 3.267 -5.432 -0.763 1.00 0.43 C ATOM 609 C LEU A 39 4.030 -5.385 0.567 1.00 0.44 C ATOM 610 O LEU A 39 5.156 -5.842 0.648 1.00 0.42 O ATOM 611 CB LEU A 39 2.914 -4.018 -1.243 1.00 0.54 C ATOM 612 CG LEU A 39 2.166 -4.091 -2.584 1.00 0.57 C ATOM 613 CD1 LEU A 39 1.775 -2.682 -3.035 1.00 0.72 C ATOM 614 CD2 LEU A 39 3.067 -4.733 -3.646 1.00 0.61 C ATOM 0 H LEU A 39 1.133 -5.574 -0.816 1.00 0.39 H new ATOM 0 HA LEU A 39 3.914 -5.946 -1.473 1.00 0.43 H new ATOM 0 HB2 LEU A 39 2.296 -3.516 -0.499 1.00 0.54 H new ATOM 0 HB3 LEU A 39 3.822 -3.426 -1.355 1.00 0.54 H new ATOM 0 HG LEU A 39 1.267 -4.695 -2.458 1.00 0.57 H new ATOM 0 HD11 LEU A 39 1.245 -2.738 -3.986 1.00 0.72 H new ATOM 0 HD12 LEU A 39 1.128 -2.226 -2.285 1.00 0.72 H new ATOM 0 HD13 LEU A 39 2.673 -2.076 -3.155 1.00 0.72 H new ATOM 0 HD21 LEU A 39 2.533 -4.783 -4.595 1.00 0.61 H new ATOM 0 HD22 LEU A 39 3.969 -4.133 -3.769 1.00 0.61 H new ATOM 0 HD23 LEU A 39 3.341 -5.740 -3.331 1.00 0.61 H new ATOM 626 N LYS A 40 3.431 -4.861 1.614 1.00 0.55 N ATOM 627 CA LYS A 40 4.142 -4.824 2.930 1.00 0.65 C ATOM 628 C LYS A 40 4.353 -6.251 3.434 1.00 0.60 C ATOM 629 O LYS A 40 5.304 -6.545 4.134 1.00 0.64 O ATOM 630 CB LYS A 40 3.247 -4.002 3.870 1.00 0.85 C ATOM 631 CG LYS A 40 2.003 -4.787 4.314 1.00 1.33 C ATOM 632 CD LYS A 40 1.246 -3.968 5.362 1.00 1.42 C ATOM 633 CE LYS A 40 0.328 -4.887 6.171 1.00 2.23 C ATOM 634 NZ LYS A 40 1.192 -5.431 7.255 1.00 2.38 N ATOM 0 H LYS A 40 2.492 -4.463 1.613 1.00 0.55 H new ATOM 0 HA LYS A 40 5.130 -4.369 2.863 1.00 0.65 H new ATOM 0 HB2 LYS A 40 3.820 -3.705 4.748 1.00 0.85 H new ATOM 0 HB3 LYS A 40 2.937 -3.086 3.366 1.00 0.85 H new ATOM 0 HG2 LYS A 40 1.360 -4.989 3.458 1.00 1.33 H new ATOM 0 HG3 LYS A 40 2.295 -5.752 4.729 1.00 1.33 H new ATOM 0 HD2 LYS A 40 1.951 -3.467 6.025 1.00 1.42 H new ATOM 0 HD3 LYS A 40 0.659 -3.189 4.875 1.00 1.42 H new ATOM 0 HE2 LYS A 40 -0.520 -4.338 6.580 1.00 2.23 H new ATOM 0 HE3 LYS A 40 -0.078 -5.686 5.551 1.00 2.23 H new ATOM 0 HZ1 LYS A 40 0.782 -6.317 7.614 1.00 2.38 H new ATOM 0 HZ2 LYS A 40 2.144 -5.617 6.880 1.00 2.38 H new ATOM 0 HZ3 LYS A 40 1.254 -4.740 8.030 1.00 2.38 H new ATOM 648 N ALA A 41 3.458 -7.135 3.076 1.00 0.59 N ATOM 649 CA ALA A 41 3.580 -8.555 3.524 1.00 0.64 C ATOM 650 C ALA A 41 4.895 -9.144 3.013 1.00 0.59 C ATOM 651 O ALA A 41 5.590 -9.828 3.740 1.00 0.67 O ATOM 652 CB ALA A 41 2.387 -9.289 2.906 1.00 0.69 C ATOM 0 H ALA A 41 2.646 -6.935 2.492 1.00 0.59 H new ATOM 0 HA ALA A 41 3.581 -8.645 4.610 1.00 0.64 H new ATOM 0 HB1 ALA A 41 2.416 -10.339 3.196 1.00 0.69 H new ATOM 0 HB2 ALA A 41 1.460 -8.840 3.262 1.00 0.69 H new ATOM 0 HB3 ALA A 41 2.435 -9.211 1.820 1.00 0.69 H new ATOM 658 N GLU A 42 5.265 -8.859 1.782 1.00 0.52 N ATOM 659 CA GLU A 42 6.565 -9.389 1.263 1.00 0.59 C ATOM 660 C GLU A 42 7.696 -8.776 2.090 1.00 0.61 C ATOM 661 O GLU A 42 8.606 -9.452 2.530 1.00 0.73 O ATOM 662 CB GLU A 42 6.642 -8.922 -0.190 1.00 0.61 C ATOM 663 CG GLU A 42 5.604 -9.681 -1.024 1.00 0.68 C ATOM 664 CD GLU A 42 5.663 -9.227 -2.491 1.00 1.22 C ATOM 665 OE1 GLU A 42 6.592 -8.516 -2.846 1.00 1.90 O ATOM 666 OE2 GLU A 42 4.776 -9.604 -3.237 1.00 1.79 O ATOM 0 H GLU A 42 4.730 -8.291 1.126 1.00 0.52 H new ATOM 0 HA GLU A 42 6.645 -10.474 1.328 1.00 0.59 H new ATOM 0 HB2 GLU A 42 6.458 -7.849 -0.249 1.00 0.61 H new ATOM 0 HB3 GLU A 42 7.642 -9.096 -0.587 1.00 0.61 H new ATOM 0 HG2 GLU A 42 5.790 -10.753 -0.960 1.00 0.68 H new ATOM 0 HG3 GLU A 42 4.606 -9.506 -0.622 1.00 0.68 H new ATOM 673 N TYR A 43 7.611 -7.492 2.328 1.00 0.56 N ATOM 674 CA TYR A 43 8.640 -6.798 3.159 1.00 0.66 C ATOM 675 C TYR A 43 8.671 -7.408 4.565 1.00 0.73 C ATOM 676 O TYR A 43 9.718 -7.613 5.148 1.00 0.86 O ATOM 677 CB TYR A 43 8.181 -5.337 3.221 1.00 0.69 C ATOM 678 CG TYR A 43 8.945 -4.521 2.208 1.00 0.83 C ATOM 679 CD1 TYR A 43 10.331 -4.381 2.331 1.00 1.42 C ATOM 680 CD2 TYR A 43 8.269 -3.909 1.146 1.00 1.68 C ATOM 681 CE1 TYR A 43 11.044 -3.627 1.394 1.00 1.65 C ATOM 682 CE2 TYR A 43 8.982 -3.154 0.207 1.00 1.98 C ATOM 683 CZ TYR A 43 10.370 -3.014 0.332 1.00 1.59 C ATOM 684 OH TYR A 43 11.074 -2.271 -0.590 1.00 2.03 O ATOM 0 H TYR A 43 6.866 -6.890 1.979 1.00 0.56 H new ATOM 0 HA TYR A 43 9.643 -6.892 2.743 1.00 0.66 H new ATOM 0 HB2 TYR A 43 7.111 -5.273 3.022 1.00 0.69 H new ATOM 0 HB3 TYR A 43 8.343 -4.937 4.222 1.00 0.69 H new ATOM 0 HD1 TYR A 43 10.851 -4.856 3.150 1.00 1.42 H new ATOM 0 HD2 TYR A 43 7.199 -4.019 1.051 1.00 1.68 H new ATOM 0 HE1 TYR A 43 12.114 -3.518 1.490 1.00 1.65 H new ATOM 0 HE2 TYR A 43 8.462 -2.680 -0.613 1.00 1.98 H new ATOM 0 HH TYR A 43 10.699 -1.367 -0.636 1.00 2.03 H new ATOM 694 N LYS A 44 7.513 -7.685 5.108 1.00 0.73 N ATOM 695 CA LYS A 44 7.426 -8.271 6.482 1.00 0.89 C ATOM 696 C LYS A 44 8.153 -9.619 6.558 1.00 0.98 C ATOM 697 O LYS A 44 8.793 -9.929 7.545 1.00 1.13 O ATOM 698 CB LYS A 44 5.932 -8.467 6.749 1.00 0.95 C ATOM 699 CG LYS A 44 5.735 -8.912 8.199 1.00 1.37 C ATOM 700 CD LYS A 44 4.246 -9.118 8.479 1.00 1.45 C ATOM 701 CE LYS A 44 4.064 -9.563 9.933 1.00 2.00 C ATOM 702 NZ LYS A 44 2.614 -9.374 10.221 1.00 2.12 N ATOM 0 H LYS A 44 6.613 -7.529 4.653 1.00 0.73 H new ATOM 0 HA LYS A 44 7.897 -7.619 7.218 1.00 0.89 H new ATOM 0 HB2 LYS A 44 5.392 -7.538 6.564 1.00 0.95 H new ATOM 0 HB3 LYS A 44 5.523 -9.214 6.068 1.00 0.95 H new ATOM 0 HG2 LYS A 44 6.280 -9.838 8.382 1.00 1.37 H new ATOM 0 HG3 LYS A 44 6.142 -8.162 8.878 1.00 1.37 H new ATOM 0 HD2 LYS A 44 3.698 -8.193 8.298 1.00 1.45 H new ATOM 0 HD3 LYS A 44 3.837 -9.868 7.803 1.00 1.45 H new ATOM 0 HE2 LYS A 44 4.360 -10.604 10.066 1.00 2.00 H new ATOM 0 HE3 LYS A 44 4.680 -8.968 10.607 1.00 2.00 H new ATOM 0 HZ1 LYS A 44 2.415 -9.659 11.201 1.00 2.12 H new ATOM 0 HZ2 LYS A 44 2.362 -8.373 10.093 1.00 2.12 H new ATOM 0 HZ3 LYS A 44 2.052 -9.958 9.570 1.00 2.12 H new ATOM 716 N GLU A 45 8.035 -10.434 5.538 1.00 0.96 N ATOM 717 CA GLU A 45 8.694 -11.780 5.562 1.00 1.12 C ATOM 718 C GLU A 45 10.201 -11.655 5.821 1.00 1.23 C ATOM 719 O GLU A 45 10.769 -12.447 6.550 1.00 1.40 O ATOM 720 CB GLU A 45 8.439 -12.378 4.175 1.00 1.12 C ATOM 721 CG GLU A 45 6.957 -12.749 4.037 1.00 1.13 C ATOM 722 CD GLU A 45 6.677 -13.342 2.647 1.00 1.70 C ATOM 723 OE1 GLU A 45 7.553 -13.277 1.797 1.00 2.07 O ATOM 724 OE2 GLU A 45 5.587 -13.857 2.459 1.00 2.41 O ATOM 0 H GLU A 45 7.510 -10.226 4.688 1.00 0.96 H new ATOM 0 HA GLU A 45 8.295 -12.405 6.361 1.00 1.12 H new ATOM 0 HB2 GLU A 45 8.718 -11.661 3.402 1.00 1.12 H new ATOM 0 HB3 GLU A 45 9.060 -13.262 4.029 1.00 1.12 H new ATOM 0 HG2 GLU A 45 6.683 -13.469 4.808 1.00 1.13 H new ATOM 0 HG3 GLU A 45 6.339 -11.865 4.193 1.00 1.13 H new ATOM 731 N LYS A 46 10.854 -10.678 5.238 1.00 1.19 N ATOM 732 CA LYS A 46 12.324 -10.531 5.471 1.00 1.38 C ATOM 733 C LYS A 46 12.610 -10.225 6.951 1.00 1.48 C ATOM 734 O LYS A 46 12.888 -11.126 7.721 1.00 1.64 O ATOM 735 CB LYS A 46 12.777 -9.380 4.567 1.00 1.36 C ATOM 736 CG LYS A 46 12.736 -9.830 3.103 1.00 1.34 C ATOM 737 CD LYS A 46 13.362 -8.748 2.219 1.00 1.84 C ATOM 738 CE LYS A 46 12.356 -7.616 2.007 1.00 1.81 C ATOM 739 NZ LYS A 46 13.166 -6.478 1.491 1.00 2.31 N ATOM 0 H LYS A 46 10.438 -9.984 4.618 1.00 1.19 H new ATOM 0 HA LYS A 46 12.864 -11.449 5.238 1.00 1.38 H new ATOM 0 HB2 LYS A 46 12.129 -8.515 4.710 1.00 1.36 H new ATOM 0 HB3 LYS A 46 13.787 -9.070 4.835 1.00 1.36 H new ATOM 0 HG2 LYS A 46 13.277 -10.769 2.985 1.00 1.34 H new ATOM 0 HG3 LYS A 46 11.706 -10.014 2.797 1.00 1.34 H new ATOM 0 HD2 LYS A 46 14.268 -8.361 2.686 1.00 1.84 H new ATOM 0 HD3 LYS A 46 13.655 -9.173 1.259 1.00 1.84 H new ATOM 0 HE2 LYS A 46 11.581 -7.904 1.297 1.00 1.81 H new ATOM 0 HE3 LYS A 46 11.854 -7.354 2.938 1.00 1.81 H new ATOM 0 HZ1 LYS A 46 12.534 -5.751 1.099 1.00 2.31 H new ATOM 0 HZ2 LYS A 46 13.724 -6.069 2.267 1.00 2.31 H new ATOM 0 HZ3 LYS A 46 13.806 -6.818 0.745 1.00 2.31 H new ATOM 753 N THR A 47 12.551 -8.975 7.362 1.00 1.46 N ATOM 754 CA THR A 47 12.829 -8.654 8.800 1.00 1.61 C ATOM 755 C THR A 47 12.249 -7.287 9.200 1.00 1.64 C ATOM 756 O THR A 47 12.944 -6.453 9.750 1.00 1.83 O ATOM 757 CB THR A 47 14.358 -8.656 8.923 1.00 1.71 C ATOM 758 OG1 THR A 47 14.722 -8.351 10.261 1.00 2.51 O ATOM 759 CG2 THR A 47 14.965 -7.615 7.981 1.00 1.98 C ATOM 0 H THR A 47 12.325 -8.175 6.771 1.00 1.46 H new ATOM 0 HA THR A 47 12.362 -9.379 9.466 1.00 1.61 H new ATOM 0 HB THR A 47 14.736 -9.642 8.652 1.00 1.71 H new ATOM 0 HG1 THR A 47 14.211 -7.574 10.570 1.00 2.51 H new ATOM 0 HG21 THR A 47 16.051 -7.626 8.078 1.00 1.98 H new ATOM 0 HG22 THR A 47 14.690 -7.850 6.953 1.00 1.98 H new ATOM 0 HG23 THR A 47 14.588 -6.626 8.240 1.00 1.98 H new ATOM 767 N GLY A 48 10.987 -7.052 8.935 1.00 1.53 N ATOM 768 CA GLY A 48 10.368 -5.739 9.309 1.00 1.65 C ATOM 769 C GLY A 48 10.914 -4.615 8.426 1.00 1.57 C ATOM 770 O GLY A 48 11.194 -3.528 8.897 1.00 1.86 O ATOM 0 H GLY A 48 10.358 -7.711 8.476 1.00 1.53 H new ATOM 0 HA2 GLY A 48 9.285 -5.798 9.203 1.00 1.65 H new ATOM 0 HA3 GLY A 48 10.574 -5.519 10.356 1.00 1.65 H new ATOM 774 N GLN A 49 11.069 -4.867 7.156 1.00 1.30 N ATOM 775 CA GLN A 49 11.600 -3.821 6.232 1.00 1.38 C ATOM 776 C GLN A 49 10.461 -3.074 5.535 1.00 1.33 C ATOM 777 O GLN A 49 10.638 -2.506 4.474 1.00 1.59 O ATOM 778 CB GLN A 49 12.418 -4.599 5.222 1.00 1.34 C ATOM 779 CG GLN A 49 13.672 -5.139 5.911 1.00 1.56 C ATOM 780 CD GLN A 49 14.442 -6.053 4.957 1.00 2.10 C ATOM 781 OE1 GLN A 49 13.890 -6.562 4.004 1.00 2.70 O ATOM 782 NE2 GLN A 49 15.708 -6.281 5.175 1.00 2.50 N ATOM 0 H GLN A 49 10.849 -5.759 6.713 1.00 1.30 H new ATOM 0 HA GLN A 49 12.184 -3.065 6.757 1.00 1.38 H new ATOM 0 HB2 GLN A 49 11.830 -5.420 4.813 1.00 1.34 H new ATOM 0 HB3 GLN A 49 12.694 -3.957 4.386 1.00 1.34 H new ATOM 0 HG2 GLN A 49 14.308 -4.312 6.227 1.00 1.56 H new ATOM 0 HG3 GLN A 49 13.394 -5.689 6.810 1.00 1.56 H new ATOM 0 HE21 GLN A 49 16.173 -5.853 5.976 1.00 2.50 H new ATOM 0 HE22 GLN A 49 16.233 -6.887 4.544 1.00 2.50 H new ATOM 791 N GLU A 50 9.296 -3.077 6.122 1.00 1.22 N ATOM 792 CA GLU A 50 8.130 -2.374 5.496 1.00 1.34 C ATOM 793 C GLU A 50 8.439 -0.878 5.328 1.00 1.37 C ATOM 794 O GLU A 50 9.073 -0.261 6.162 1.00 1.68 O ATOM 795 CB GLU A 50 6.960 -2.581 6.469 1.00 1.52 C ATOM 796 CG GLU A 50 7.304 -1.996 7.843 1.00 1.63 C ATOM 797 CD GLU A 50 6.052 -1.987 8.722 1.00 1.95 C ATOM 798 OE1 GLU A 50 5.300 -2.945 8.657 1.00 2.37 O ATOM 799 OE2 GLU A 50 5.864 -1.019 9.440 1.00 2.32 O ATOM 0 H GLU A 50 9.096 -3.536 7.011 1.00 1.22 H new ATOM 0 HA GLU A 50 7.901 -2.763 4.504 1.00 1.34 H new ATOM 0 HB2 GLU A 50 6.062 -2.103 6.077 1.00 1.52 H new ATOM 0 HB3 GLU A 50 6.740 -3.644 6.563 1.00 1.52 H new ATOM 0 HG2 GLU A 50 8.089 -2.587 8.315 1.00 1.63 H new ATOM 0 HG3 GLU A 50 7.691 -0.983 7.732 1.00 1.63 H new ATOM 806 N TYR A 51 8.012 -0.310 4.230 1.00 1.36 N ATOM 807 CA TYR A 51 8.287 1.137 3.953 1.00 1.46 C ATOM 808 C TYR A 51 7.767 2.034 5.085 1.00 1.37 C ATOM 809 O TYR A 51 6.789 1.728 5.740 1.00 1.51 O ATOM 810 CB TYR A 51 7.561 1.443 2.630 1.00 1.76 C ATOM 811 CG TYR A 51 6.064 1.250 2.785 1.00 1.54 C ATOM 812 CD1 TYR A 51 5.260 2.322 3.188 1.00 1.93 C ATOM 813 CD2 TYR A 51 5.482 0.002 2.526 1.00 2.01 C ATOM 814 CE1 TYR A 51 3.878 2.148 3.335 1.00 2.22 C ATOM 815 CE2 TYR A 51 4.101 -0.172 2.671 1.00 2.28 C ATOM 816 CZ TYR A 51 3.299 0.900 3.076 1.00 2.18 C ATOM 817 OH TYR A 51 1.937 0.727 3.221 1.00 2.77 O ATOM 0 H TYR A 51 7.479 -0.790 3.505 1.00 1.36 H new ATOM 0 HA TYR A 51 9.357 1.333 3.885 1.00 1.46 H new ATOM 0 HB2 TYR A 51 7.771 2.467 2.322 1.00 1.76 H new ATOM 0 HB3 TYR A 51 7.938 0.790 1.843 1.00 1.76 H new ATOM 0 HD1 TYR A 51 5.706 3.285 3.386 1.00 1.93 H new ATOM 0 HD2 TYR A 51 6.100 -0.827 2.214 1.00 2.01 H new ATOM 0 HE1 TYR A 51 3.259 2.976 3.648 1.00 2.22 H new ATOM 0 HE2 TYR A 51 3.654 -1.135 2.470 1.00 2.28 H new ATOM 0 HH TYR A 51 1.699 -0.198 3.001 1.00 2.77 H new ATOM 827 N LYS A 52 8.429 3.144 5.310 1.00 1.79 N ATOM 828 CA LYS A 52 7.999 4.083 6.393 1.00 1.97 C ATOM 829 C LYS A 52 6.654 4.736 6.036 1.00 1.79 C ATOM 830 O LYS A 52 6.275 4.766 4.886 1.00 1.93 O ATOM 831 CB LYS A 52 9.109 5.133 6.479 1.00 2.70 C ATOM 832 CG LYS A 52 10.303 4.546 7.235 1.00 3.42 C ATOM 833 CD LYS A 52 11.115 5.677 7.868 1.00 3.91 C ATOM 834 CE LYS A 52 11.800 5.165 9.137 1.00 4.50 C ATOM 835 NZ LYS A 52 10.781 5.318 10.213 1.00 5.01 N ATOM 0 H LYS A 52 9.253 3.441 4.787 1.00 1.79 H new ATOM 0 HA LYS A 52 7.853 3.572 7.345 1.00 1.97 H new ATOM 0 HB2 LYS A 52 9.413 5.440 5.478 1.00 2.70 H new ATOM 0 HB3 LYS A 52 8.744 6.024 6.989 1.00 2.70 H new ATOM 0 HG2 LYS A 52 9.956 3.858 8.006 1.00 3.42 H new ATOM 0 HG3 LYS A 52 10.931 3.971 6.554 1.00 3.42 H new ATOM 0 HD2 LYS A 52 11.860 6.043 7.162 1.00 3.91 H new ATOM 0 HD3 LYS A 52 10.463 6.517 8.107 1.00 3.91 H new ATOM 0 HE2 LYS A 52 12.106 4.125 9.028 1.00 4.50 H new ATOM 0 HE3 LYS A 52 12.699 5.740 9.360 1.00 4.50 H new ATOM 0 HZ1 LYS A 52 11.086 4.793 11.057 1.00 5.01 H new ATOM 0 HZ2 LYS A 52 10.675 6.325 10.450 1.00 5.01 H new ATOM 0 HZ3 LYS A 52 9.869 4.943 9.883 1.00 5.01 H new ATOM 849 N PRO A 53 5.959 5.227 7.039 1.00 2.16 N ATOM 850 CA PRO A 53 4.632 5.855 6.802 1.00 2.66 C ATOM 851 C PRO A 53 4.745 7.164 6.009 1.00 2.84 C ATOM 852 O PRO A 53 3.768 7.634 5.456 1.00 3.45 O ATOM 853 CB PRO A 53 4.102 6.111 8.209 1.00 3.38 C ATOM 854 CG PRO A 53 5.321 6.197 9.066 1.00 3.44 C ATOM 855 CD PRO A 53 6.326 5.255 8.466 1.00 2.72 C ATOM 0 HA PRO A 53 3.977 5.221 6.204 1.00 2.66 H new ATOM 0 HB2 PRO A 53 3.523 7.033 8.252 1.00 3.38 H new ATOM 0 HB3 PRO A 53 3.444 5.306 8.536 1.00 3.38 H new ATOM 0 HG2 PRO A 53 5.709 7.215 9.090 1.00 3.44 H new ATOM 0 HG3 PRO A 53 5.093 5.919 10.095 1.00 3.44 H new ATOM 0 HD2 PRO A 53 7.346 5.610 8.612 1.00 2.72 H new ATOM 0 HD3 PRO A 53 6.266 4.264 8.916 1.00 2.72 H new ATOM 863 N GLY A 54 5.914 7.757 5.942 1.00 2.67 N ATOM 864 CA GLY A 54 6.053 9.033 5.171 1.00 2.91 C ATOM 865 C GLY A 54 6.294 8.777 3.679 1.00 2.78 C ATOM 866 O GLY A 54 6.664 9.681 2.953 1.00 3.07 O ATOM 0 H GLY A 54 6.769 7.417 6.383 1.00 2.67 H new ATOM 0 HA2 GLY A 54 5.151 9.632 5.295 1.00 2.91 H new ATOM 0 HA3 GLY A 54 6.880 9.614 5.578 1.00 2.91 H new ATOM 870 N ASN A 55 6.090 7.567 3.198 1.00 2.55 N ATOM 871 CA ASN A 55 6.313 7.282 1.735 1.00 2.74 C ATOM 872 C ASN A 55 7.749 7.680 1.336 1.00 2.67 C ATOM 873 O ASN A 55 8.493 8.163 2.167 1.00 2.81 O ATOM 874 CB ASN A 55 5.270 8.139 0.994 1.00 3.37 C ATOM 875 CG ASN A 55 4.137 7.248 0.475 1.00 3.63 C ATOM 876 OD1 ASN A 55 4.313 6.060 0.297 1.00 3.80 O ATOM 877 ND2 ASN A 55 2.969 7.776 0.231 1.00 4.09 N ATOM 0 H ASN A 55 5.780 6.768 3.751 1.00 2.55 H new ATOM 0 HA ASN A 55 6.202 6.225 1.492 1.00 2.74 H new ATOM 0 HB2 ASN A 55 4.869 8.899 1.664 1.00 3.37 H new ATOM 0 HB3 ASN A 55 5.742 8.664 0.163 1.00 3.37 H new ATOM 0 HD21 ASN A 55 2.206 7.191 -0.109 1.00 4.09 H new ATOM 0 HD22 ASN A 55 2.819 8.774 0.380 1.00 4.09 H new ATOM 884 N PRO A 56 8.110 7.466 0.085 1.00 2.84 N ATOM 885 CA PRO A 56 9.483 7.824 -0.359 1.00 3.03 C ATOM 886 C PRO A 56 9.649 9.351 -0.399 1.00 3.34 C ATOM 887 O PRO A 56 8.692 10.064 -0.624 1.00 4.10 O ATOM 888 CB PRO A 56 9.584 7.225 -1.760 1.00 3.64 C ATOM 889 CG PRO A 56 8.172 7.094 -2.232 1.00 3.89 C ATOM 890 CD PRO A 56 7.314 6.886 -1.012 1.00 3.29 C ATOM 0 HA PRO A 56 10.259 7.450 0.309 1.00 3.03 H new ATOM 0 HB2 PRO A 56 10.163 7.868 -2.423 1.00 3.64 H new ATOM 0 HB3 PRO A 56 10.084 6.257 -1.739 1.00 3.64 H new ATOM 0 HG2 PRO A 56 7.862 7.988 -2.773 1.00 3.89 H new ATOM 0 HG3 PRO A 56 8.072 6.255 -2.920 1.00 3.89 H new ATOM 0 HD2 PRO A 56 6.350 7.384 -1.112 1.00 3.29 H new ATOM 0 HD3 PRO A 56 7.111 5.829 -0.842 1.00 3.29 H new ATOM 898 N PRO A 57 10.862 9.813 -0.168 1.00 3.04 N ATOM 899 CA PRO A 57 11.117 11.271 -0.172 1.00 3.64 C ATOM 900 C PRO A 57 11.083 11.821 -1.600 1.00 4.29 C ATOM 901 O PRO A 57 11.161 11.026 -2.521 1.00 4.82 O ATOM 902 CB PRO A 57 12.512 11.399 0.435 1.00 3.43 C ATOM 903 CG PRO A 57 13.174 10.085 0.172 1.00 2.93 C ATOM 904 CD PRO A 57 12.086 9.044 0.113 1.00 2.55 C ATOM 905 OXT PRO A 57 10.978 13.027 -1.746 1.00 4.61 O ATOM 0 HA PRO A 57 10.368 11.836 0.383 1.00 3.64 H new ATOM 0 HB2 PRO A 57 13.067 12.218 -0.022 1.00 3.43 H new ATOM 0 HB3 PRO A 57 12.459 11.607 1.504 1.00 3.43 H new ATOM 0 HG2 PRO A 57 13.730 10.115 -0.765 1.00 2.93 H new ATOM 0 HG3 PRO A 57 13.890 9.850 0.960 1.00 2.93 H new ATOM 0 HD2 PRO A 57 12.281 8.308 -0.667 1.00 2.55 H new ATOM 0 HD3 PRO A 57 12.006 8.498 1.053 1.00 2.55 H new TER 913 PRO A 57