USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=8 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 6 TYR OH : rot -5:sc= 0.831! USER MOD Set 1.2: A 51 TYR OH : rot 117:sc= 1.36 USER MOD Set 2.1: A 47 THR OG1 : rot 180:sc= 0.0715 USER MOD Set 2.2: A 49 GLN : amide:sc= -0.222 X(o=-0.15,f=-0.017) USER MOD Set 2.3: A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.1: A 12 GLN : amide:sc= -1.26 K(o=-1.3,f=-0.59) USER MOD Set 3.2: A 35 GLN : amide:sc= 0 K(o=-1.3,f=-2.4) USER MOD Single : A 1 ASP N :NH3+ -175:sc= 0 (180deg=-0.02) USER MOD Single : A 2 SER OG : rot 180:sc= -0.166 USER MOD Single : A 7 ASN : amide:sc=-0.00257 K(o=-0.0026,f=-1.6!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 38 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 TYR OH : rot 138:sc= -0.101 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 LYS NZ :NH3+ -109:sc= 0 (180deg=-0.034) USER MOD Single : A 55 ASN : amide:sc= -1.07 K(o=-1.1,f=-3.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 17.172 0.735 -4.350 1.00 2.80 N ATOM 2 CA ASP A 1 16.196 -0.382 -4.184 1.00 2.11 C ATOM 3 C ASP A 1 15.153 -0.024 -3.121 1.00 1.49 C ATOM 4 O ASP A 1 13.977 -0.288 -3.279 1.00 1.53 O ATOM 5 CB ASP A 1 17.034 -1.577 -3.730 1.00 2.62 C ATOM 6 CG ASP A 1 16.231 -2.865 -3.915 1.00 3.43 C ATOM 7 OD1 ASP A 1 15.156 -2.957 -3.345 1.00 3.98 O ATOM 8 OD2 ASP A 1 16.704 -3.739 -4.623 1.00 3.88 O ATOM 0 H1 ASP A 1 17.822 0.515 -5.132 1.00 2.80 H new ATOM 0 H2 ASP A 1 16.660 1.615 -4.563 1.00 2.80 H new ATOM 0 H3 ASP A 1 17.715 0.855 -3.471 1.00 2.80 H new ATOM 0 HA ASP A 1 15.651 -0.592 -5.104 1.00 2.11 H new ATOM 0 HB2 ASP A 1 17.958 -1.626 -4.306 1.00 2.62 H new ATOM 0 HB3 ASP A 1 17.317 -1.460 -2.684 1.00 2.62 H new ATOM 14 N SER A 2 15.576 0.569 -2.036 1.00 1.24 N ATOM 15 CA SER A 2 14.613 0.944 -0.957 1.00 1.03 C ATOM 16 C SER A 2 13.637 2.022 -1.449 1.00 0.84 C ATOM 17 O SER A 2 12.466 2.003 -1.122 1.00 0.76 O ATOM 18 CB SER A 2 15.477 1.489 0.182 1.00 1.50 C ATOM 19 OG SER A 2 16.049 2.728 -0.217 1.00 1.95 O ATOM 0 H SER A 2 16.549 0.811 -1.849 1.00 1.24 H new ATOM 0 HA SER A 2 14.009 0.093 -0.643 1.00 1.03 H new ATOM 0 HB2 SER A 2 14.873 1.626 1.079 1.00 1.50 H new ATOM 0 HB3 SER A 2 16.262 0.776 0.432 1.00 1.50 H new ATOM 0 HG SER A 2 16.602 3.082 0.510 1.00 1.95 H new ATOM 25 N LEU A 3 14.121 2.973 -2.208 1.00 0.82 N ATOM 26 CA LEU A 3 13.232 4.076 -2.703 1.00 0.75 C ATOM 27 C LEU A 3 12.148 3.545 -3.648 1.00 0.60 C ATOM 28 O LEU A 3 10.971 3.777 -3.447 1.00 0.55 O ATOM 29 CB LEU A 3 14.163 5.023 -3.463 1.00 0.85 C ATOM 30 CG LEU A 3 13.374 6.234 -3.965 1.00 1.06 C ATOM 31 CD1 LEU A 3 12.974 7.106 -2.773 1.00 1.23 C ATOM 32 CD2 LEU A 3 14.244 7.048 -4.925 1.00 1.69 C ATOM 0 H LEU A 3 15.094 3.036 -2.508 1.00 0.82 H new ATOM 0 HA LEU A 3 12.712 4.563 -1.878 1.00 0.75 H new ATOM 0 HB2 LEU A 3 14.974 5.350 -2.812 1.00 0.85 H new ATOM 0 HB3 LEU A 3 14.620 4.501 -4.304 1.00 0.85 H new ATOM 0 HG LEU A 3 12.479 5.896 -4.487 1.00 1.06 H new ATOM 0 HD11 LEU A 3 12.412 7.970 -3.127 1.00 1.23 H new ATOM 0 HD12 LEU A 3 12.355 6.525 -2.089 1.00 1.23 H new ATOM 0 HD13 LEU A 3 13.870 7.445 -2.253 1.00 1.23 H new ATOM 0 HD21 LEU A 3 13.682 7.911 -5.283 1.00 1.69 H new ATOM 0 HD22 LEU A 3 15.139 7.388 -4.405 1.00 1.69 H new ATOM 0 HD23 LEU A 3 14.531 6.425 -5.772 1.00 1.69 H new ATOM 44 N VAL A 4 12.542 2.856 -4.688 1.00 0.64 N ATOM 45 CA VAL A 4 11.538 2.331 -5.669 1.00 0.67 C ATOM 46 C VAL A 4 10.534 1.402 -4.978 1.00 0.58 C ATOM 47 O VAL A 4 9.346 1.463 -5.232 1.00 0.52 O ATOM 48 CB VAL A 4 12.359 1.587 -6.733 1.00 0.91 C ATOM 49 CG1 VAL A 4 13.011 0.334 -6.147 1.00 1.52 C ATOM 50 CG2 VAL A 4 11.442 1.180 -7.888 1.00 1.37 C ATOM 0 H VAL A 4 13.514 2.633 -4.902 1.00 0.64 H new ATOM 0 HA VAL A 4 10.945 3.130 -6.115 1.00 0.67 H new ATOM 0 HB VAL A 4 13.144 2.254 -7.089 1.00 0.91 H new ATOM 0 HG11 VAL A 4 13.586 -0.173 -6.922 1.00 1.52 H new ATOM 0 HG12 VAL A 4 13.674 0.617 -5.330 1.00 1.52 H new ATOM 0 HG13 VAL A 4 12.238 -0.336 -5.771 1.00 1.52 H new ATOM 0 HG21 VAL A 4 12.022 0.652 -8.645 1.00 1.37 H new ATOM 0 HG22 VAL A 4 10.654 0.527 -7.514 1.00 1.37 H new ATOM 0 HG23 VAL A 4 10.996 2.071 -8.330 1.00 1.37 H new ATOM 60 N LEU A 5 11.004 0.555 -4.101 1.00 0.62 N ATOM 61 CA LEU A 5 10.074 -0.373 -3.381 1.00 0.61 C ATOM 62 C LEU A 5 9.040 0.435 -2.587 1.00 0.46 C ATOM 63 O LEU A 5 7.870 0.105 -2.562 1.00 0.41 O ATOM 64 CB LEU A 5 10.963 -1.200 -2.444 1.00 0.77 C ATOM 65 CG LEU A 5 11.235 -2.588 -3.051 1.00 1.13 C ATOM 66 CD1 LEU A 5 9.918 -3.348 -3.224 1.00 1.92 C ATOM 67 CD2 LEU A 5 11.916 -2.446 -4.417 1.00 1.49 C ATOM 0 H LEU A 5 11.988 0.463 -3.850 1.00 0.62 H new ATOM 0 HA LEU A 5 9.518 -1.014 -4.065 1.00 0.61 H new ATOM 0 HB2 LEU A 5 11.905 -0.680 -2.273 1.00 0.77 H new ATOM 0 HB3 LEU A 5 10.478 -1.309 -1.474 1.00 0.77 H new ATOM 0 HG LEU A 5 11.891 -3.139 -2.377 1.00 1.13 H new ATOM 0 HD11 LEU A 5 10.118 -4.329 -3.654 1.00 1.92 H new ATOM 0 HD12 LEU A 5 9.437 -3.468 -2.253 1.00 1.92 H new ATOM 0 HD13 LEU A 5 9.259 -2.788 -3.888 1.00 1.92 H new ATOM 0 HD21 LEU A 5 12.103 -3.435 -4.835 1.00 1.49 H new ATOM 0 HD22 LEU A 5 11.268 -1.884 -5.090 1.00 1.49 H new ATOM 0 HD23 LEU A 5 12.862 -1.918 -4.299 1.00 1.49 H new ATOM 79 N TYR A 6 9.463 1.507 -1.960 1.00 0.44 N ATOM 80 CA TYR A 6 8.505 2.359 -1.186 1.00 0.41 C ATOM 81 C TYR A 6 7.415 2.897 -2.119 1.00 0.32 C ATOM 82 O TYR A 6 6.256 2.971 -1.758 1.00 0.35 O ATOM 83 CB TYR A 6 9.339 3.508 -0.611 1.00 0.54 C ATOM 84 CG TYR A 6 8.437 4.440 0.167 1.00 1.20 C ATOM 85 CD1 TYR A 6 7.804 3.993 1.332 1.00 1.81 C ATOM 86 CD2 TYR A 6 8.219 5.744 -0.292 1.00 2.14 C ATOM 87 CE1 TYR A 6 6.956 4.852 2.041 1.00 2.57 C ATOM 88 CE2 TYR A 6 7.369 6.602 0.416 1.00 2.94 C ATOM 89 CZ TYR A 6 6.739 6.157 1.583 1.00 2.97 C ATOM 90 OH TYR A 6 5.902 7.003 2.281 1.00 3.87 O ATOM 0 H TYR A 6 10.431 1.829 -1.951 1.00 0.44 H new ATOM 0 HA TYR A 6 8.007 1.798 -0.395 1.00 0.41 H new ATOM 0 HB2 TYR A 6 10.122 3.115 0.038 1.00 0.54 H new ATOM 0 HB3 TYR A 6 9.835 4.051 -1.416 1.00 0.54 H new ATOM 0 HD1 TYR A 6 7.970 2.986 1.684 1.00 1.81 H new ATOM 0 HD2 TYR A 6 8.706 6.088 -1.192 1.00 2.14 H new ATOM 0 HE1 TYR A 6 6.469 4.508 2.941 1.00 2.57 H new ATOM 0 HE2 TYR A 6 7.200 7.608 0.061 1.00 2.94 H new ATOM 0 HH TYR A 6 5.483 6.513 3.019 1.00 3.87 H new ATOM 100 N ASN A 7 7.784 3.283 -3.311 1.00 0.33 N ATOM 101 CA ASN A 7 6.774 3.822 -4.269 1.00 0.39 C ATOM 102 C ASN A 7 5.703 2.762 -4.545 1.00 0.35 C ATOM 103 O ASN A 7 4.531 3.066 -4.647 1.00 0.39 O ATOM 104 CB ASN A 7 7.551 4.145 -5.550 1.00 0.53 C ATOM 105 CG ASN A 7 8.454 5.364 -5.326 1.00 0.61 C ATOM 106 OD1 ASN A 7 8.429 5.976 -4.275 1.00 1.12 O ATOM 107 ND2 ASN A 7 9.251 5.752 -6.285 1.00 1.35 N ATOM 0 H ASN A 7 8.741 3.249 -3.663 1.00 0.33 H new ATOM 0 HA ASN A 7 6.267 4.704 -3.877 1.00 0.39 H new ATOM 0 HB2 ASN A 7 8.153 3.286 -5.845 1.00 0.53 H new ATOM 0 HB3 ASN A 7 6.856 4.343 -6.366 1.00 0.53 H new ATOM 0 HD21 ASN A 7 9.851 6.566 -6.152 1.00 1.35 H new ATOM 0 HD22 ASN A 7 9.274 5.241 -7.167 1.00 1.35 H new ATOM 114 N ARG A 8 6.104 1.522 -4.676 1.00 0.35 N ATOM 115 CA ARG A 8 5.113 0.439 -4.962 1.00 0.40 C ATOM 116 C ARG A 8 4.063 0.339 -3.851 1.00 0.33 C ATOM 117 O ARG A 8 2.875 0.332 -4.122 1.00 0.37 O ATOM 118 CB ARG A 8 5.937 -0.848 -5.023 1.00 0.48 C ATOM 119 CG ARG A 8 6.814 -0.825 -6.272 1.00 1.09 C ATOM 120 CD ARG A 8 5.928 -0.948 -7.512 1.00 1.30 C ATOM 121 NE ARG A 8 6.876 -1.110 -8.646 1.00 1.95 N ATOM 122 CZ ARG A 8 7.109 -2.296 -9.133 1.00 2.36 C ATOM 123 NH1 ARG A 8 6.240 -2.855 -9.928 1.00 2.93 N ATOM 124 NH2 ARG A 8 8.213 -2.921 -8.825 1.00 2.85 N ATOM 0 H ARG A 8 7.073 1.213 -4.597 1.00 0.35 H new ATOM 0 HA ARG A 8 4.569 0.632 -5.887 1.00 0.40 H new ATOM 0 HB2 ARG A 8 6.557 -0.940 -4.131 1.00 0.48 H new ATOM 0 HB3 ARG A 8 5.277 -1.715 -5.043 1.00 0.48 H new ATOM 0 HG2 ARG A 8 7.388 0.101 -6.311 1.00 1.09 H new ATOM 0 HG3 ARG A 8 7.533 -1.644 -6.241 1.00 1.09 H new ATOM 0 HD2 ARG A 8 5.256 -1.803 -7.434 1.00 1.30 H new ATOM 0 HD3 ARG A 8 5.305 -0.063 -7.641 1.00 1.30 H new ATOM 0 HE ARG A 8 7.343 -0.294 -9.042 1.00 1.95 H new ATOM 0 HH11 ARG A 8 5.379 -2.364 -10.168 1.00 2.93 H new ATOM 0 HH12 ARG A 8 6.421 -3.783 -10.310 1.00 2.93 H new ATOM 0 HH21 ARG A 8 8.892 -2.481 -8.204 1.00 2.85 H new ATOM 0 HH22 ARG A 8 8.397 -3.849 -9.205 1.00 2.85 H new ATOM 138 N VAL A 9 4.478 0.267 -2.607 1.00 0.29 N ATOM 139 CA VAL A 9 3.477 0.172 -1.502 1.00 0.32 C ATOM 140 C VAL A 9 2.736 1.507 -1.364 1.00 0.29 C ATOM 141 O VAL A 9 1.536 1.546 -1.169 1.00 0.32 O ATOM 142 CB VAL A 9 4.272 -0.165 -0.225 1.00 0.41 C ATOM 143 CG1 VAL A 9 5.008 -1.492 -0.415 1.00 0.79 C ATOM 144 CG2 VAL A 9 5.291 0.936 0.100 1.00 1.07 C ATOM 0 H VAL A 9 5.455 0.270 -2.314 1.00 0.29 H new ATOM 0 HA VAL A 9 2.725 -0.594 -1.693 1.00 0.32 H new ATOM 0 HB VAL A 9 3.568 -0.241 0.604 1.00 0.41 H new ATOM 0 HG11 VAL A 9 5.570 -1.729 0.489 1.00 0.79 H new ATOM 0 HG12 VAL A 9 4.285 -2.284 -0.611 1.00 0.79 H new ATOM 0 HG13 VAL A 9 5.694 -1.410 -1.258 1.00 0.79 H new ATOM 0 HG21 VAL A 9 5.837 0.671 1.006 1.00 1.07 H new ATOM 0 HG22 VAL A 9 5.992 1.040 -0.729 1.00 1.07 H new ATOM 0 HG23 VAL A 9 4.769 1.881 0.254 1.00 1.07 H new ATOM 154 N ALA A 10 3.448 2.598 -1.476 1.00 0.28 N ATOM 155 CA ALA A 10 2.804 3.946 -1.367 1.00 0.34 C ATOM 156 C ALA A 10 1.750 4.149 -2.465 1.00 0.33 C ATOM 157 O ALA A 10 0.669 4.648 -2.212 1.00 0.36 O ATOM 158 CB ALA A 10 3.943 4.954 -1.528 1.00 0.42 C ATOM 0 H ALA A 10 4.455 2.616 -1.639 1.00 0.28 H new ATOM 0 HA ALA A 10 2.284 4.062 -0.416 1.00 0.34 H new ATOM 0 HB1 ALA A 10 3.545 5.967 -1.459 1.00 0.42 H new ATOM 0 HB2 ALA A 10 4.680 4.799 -0.740 1.00 0.42 H new ATOM 0 HB3 ALA A 10 4.417 4.816 -2.500 1.00 0.42 H new ATOM 164 N VAL A 11 2.067 3.787 -3.687 1.00 0.35 N ATOM 165 CA VAL A 11 1.094 3.988 -4.809 1.00 0.42 C ATOM 166 C VAL A 11 -0.203 3.212 -4.537 1.00 0.41 C ATOM 167 O VAL A 11 -1.286 3.750 -4.682 1.00 0.41 O ATOM 168 CB VAL A 11 1.816 3.474 -6.069 1.00 0.52 C ATOM 169 CG1 VAL A 11 0.847 3.409 -7.258 1.00 0.93 C ATOM 170 CG2 VAL A 11 2.961 4.430 -6.413 1.00 0.95 C ATOM 0 H VAL A 11 2.955 3.362 -3.955 1.00 0.35 H new ATOM 0 HA VAL A 11 0.801 5.031 -4.925 1.00 0.42 H new ATOM 0 HB VAL A 11 2.200 2.473 -5.871 1.00 0.52 H new ATOM 0 HG11 VAL A 11 1.376 3.044 -8.139 1.00 0.93 H new ATOM 0 HG12 VAL A 11 0.026 2.733 -7.021 1.00 0.93 H new ATOM 0 HG13 VAL A 11 0.451 4.404 -7.459 1.00 0.93 H new ATOM 0 HG21 VAL A 11 3.478 4.073 -7.304 1.00 0.95 H new ATOM 0 HG22 VAL A 11 2.560 5.426 -6.600 1.00 0.95 H new ATOM 0 HG23 VAL A 11 3.662 4.472 -5.580 1.00 0.95 H new ATOM 180 N GLN A 12 -0.113 1.963 -4.137 1.00 0.41 N ATOM 181 CA GLN A 12 -1.363 1.188 -3.856 1.00 0.43 C ATOM 182 C GLN A 12 -2.154 1.886 -2.745 1.00 0.39 C ATOM 183 O GLN A 12 -3.343 2.083 -2.862 1.00 0.41 O ATOM 184 CB GLN A 12 -0.904 -0.206 -3.414 1.00 0.49 C ATOM 185 CG GLN A 12 -2.116 -1.144 -3.335 1.00 0.95 C ATOM 186 CD GLN A 12 -2.781 -1.256 -4.712 1.00 1.11 C ATOM 187 OE1 GLN A 12 -2.171 -1.709 -5.660 1.00 1.61 O ATOM 188 NE2 GLN A 12 -4.012 -0.848 -4.862 1.00 1.84 N ATOM 0 H GLN A 12 0.760 1.454 -3.995 1.00 0.41 H new ATOM 0 HA GLN A 12 -2.015 1.121 -4.727 1.00 0.43 H new ATOM 0 HB2 GLN A 12 -0.172 -0.600 -4.119 1.00 0.49 H new ATOM 0 HB3 GLN A 12 -0.412 -0.148 -2.443 1.00 0.49 H new ATOM 0 HG2 GLN A 12 -1.802 -2.130 -2.992 1.00 0.95 H new ATOM 0 HG3 GLN A 12 -2.832 -0.766 -2.605 1.00 0.95 H new ATOM 0 HE21 GLN A 12 -4.524 -0.468 -4.066 1.00 1.84 H new ATOM 0 HE22 GLN A 12 -4.462 -0.910 -5.775 1.00 1.84 H new ATOM 197 N GLY A 13 -1.496 2.228 -1.655 1.00 0.36 N ATOM 198 CA GLY A 13 -2.173 2.902 -0.485 1.00 0.36 C ATOM 199 C GLY A 13 -3.204 3.935 -0.989 1.00 0.34 C ATOM 200 O GLY A 13 -4.342 3.966 -0.560 1.00 0.34 O ATOM 0 H GLY A 13 -0.498 2.066 -1.523 1.00 0.36 H new ATOM 0 HA2 GLY A 13 -2.668 2.156 0.137 1.00 0.36 H new ATOM 0 HA3 GLY A 13 -1.429 3.395 0.140 1.00 0.36 H new ATOM 204 N ASP A 14 -2.788 4.771 -1.906 1.00 0.35 N ATOM 205 CA ASP A 14 -3.698 5.817 -2.477 1.00 0.36 C ATOM 206 C ASP A 14 -4.845 5.173 -3.262 1.00 0.33 C ATOM 207 O ASP A 14 -5.947 5.688 -3.286 1.00 0.34 O ATOM 208 CB ASP A 14 -2.820 6.644 -3.422 1.00 0.42 C ATOM 209 CG ASP A 14 -1.815 7.477 -2.617 1.00 0.48 C ATOM 210 OD1 ASP A 14 -2.067 7.721 -1.448 1.00 1.00 O ATOM 211 OD2 ASP A 14 -0.806 7.857 -3.188 1.00 1.12 O ATOM 0 H ASP A 14 -1.843 4.775 -2.290 1.00 0.35 H new ATOM 0 HA ASP A 14 -4.150 6.423 -1.692 1.00 0.36 H new ATOM 0 HB2 ASP A 14 -2.289 5.984 -4.108 1.00 0.42 H new ATOM 0 HB3 ASP A 14 -3.444 7.300 -4.029 1.00 0.42 H new ATOM 216 N VAL A 15 -4.596 4.064 -3.920 1.00 0.34 N ATOM 217 CA VAL A 15 -5.683 3.409 -4.719 1.00 0.35 C ATOM 218 C VAL A 15 -6.846 3.047 -3.789 1.00 0.33 C ATOM 219 O VAL A 15 -7.994 3.300 -4.102 1.00 0.32 O ATOM 220 CB VAL A 15 -5.041 2.156 -5.334 1.00 0.40 C ATOM 221 CG1 VAL A 15 -6.091 1.349 -6.104 1.00 0.45 C ATOM 222 CG2 VAL A 15 -3.926 2.581 -6.293 1.00 0.46 C ATOM 0 H VAL A 15 -3.695 3.587 -3.939 1.00 0.34 H new ATOM 0 HA VAL A 15 -6.087 4.056 -5.497 1.00 0.35 H new ATOM 0 HB VAL A 15 -4.631 1.536 -4.537 1.00 0.40 H new ATOM 0 HG11 VAL A 15 -5.625 0.463 -6.536 1.00 0.45 H new ATOM 0 HG12 VAL A 15 -6.887 1.045 -5.424 1.00 0.45 H new ATOM 0 HG13 VAL A 15 -6.510 1.963 -6.901 1.00 0.45 H new ATOM 0 HG21 VAL A 15 -3.467 1.695 -6.732 1.00 0.46 H new ATOM 0 HG22 VAL A 15 -4.344 3.203 -7.084 1.00 0.46 H new ATOM 0 HG23 VAL A 15 -3.172 3.147 -5.746 1.00 0.46 H new ATOM 232 N VAL A 16 -6.560 2.504 -2.627 1.00 0.34 N ATOM 233 CA VAL A 16 -7.659 2.185 -1.660 1.00 0.35 C ATOM 234 C VAL A 16 -8.377 3.500 -1.309 1.00 0.33 C ATOM 235 O VAL A 16 -9.589 3.588 -1.305 1.00 0.33 O ATOM 236 CB VAL A 16 -6.955 1.583 -0.432 1.00 0.41 C ATOM 237 CG1 VAL A 16 -7.945 1.423 0.729 1.00 0.70 C ATOM 238 CG2 VAL A 16 -6.391 0.210 -0.799 1.00 0.60 C ATOM 0 H VAL A 16 -5.620 2.270 -2.309 1.00 0.34 H new ATOM 0 HA VAL A 16 -8.403 1.491 -2.051 1.00 0.35 H new ATOM 0 HB VAL A 16 -6.151 2.252 -0.124 1.00 0.41 H new ATOM 0 HG11 VAL A 16 -7.430 0.996 1.590 1.00 0.70 H new ATOM 0 HG12 VAL A 16 -8.352 2.398 0.997 1.00 0.70 H new ATOM 0 HG13 VAL A 16 -8.757 0.761 0.426 1.00 0.70 H new ATOM 0 HG21 VAL A 16 -5.891 -0.221 0.068 1.00 0.60 H new ATOM 0 HG22 VAL A 16 -7.204 -0.445 -1.112 1.00 0.60 H new ATOM 0 HG23 VAL A 16 -5.676 0.317 -1.615 1.00 0.60 H new ATOM 248 N ARG A 17 -7.605 4.521 -1.036 1.00 0.34 N ATOM 249 CA ARG A 17 -8.181 5.862 -0.703 1.00 0.36 C ATOM 250 C ARG A 17 -9.026 6.397 -1.864 1.00 0.32 C ATOM 251 O ARG A 17 -10.071 6.986 -1.661 1.00 0.33 O ATOM 252 CB ARG A 17 -6.962 6.762 -0.472 1.00 0.41 C ATOM 253 CG ARG A 17 -6.262 6.358 0.826 1.00 1.01 C ATOM 254 CD ARG A 17 -5.037 7.251 1.041 1.00 1.36 C ATOM 255 NE ARG A 17 -5.581 8.630 1.184 1.00 1.99 N ATOM 256 CZ ARG A 17 -5.847 9.108 2.369 1.00 2.51 C ATOM 257 NH1 ARG A 17 -4.909 9.692 3.062 1.00 2.93 N ATOM 258 NH2 ARG A 17 -7.051 9.002 2.861 1.00 3.15 N ATOM 0 H ARG A 17 -6.586 4.483 -1.029 1.00 0.34 H new ATOM 0 HA ARG A 17 -8.839 5.820 0.165 1.00 0.36 H new ATOM 0 HB2 ARG A 17 -6.271 6.677 -1.311 1.00 0.41 H new ATOM 0 HB3 ARG A 17 -7.273 7.805 -0.419 1.00 0.41 H new ATOM 0 HG2 ARG A 17 -6.948 6.454 1.667 1.00 1.01 H new ATOM 0 HG3 ARG A 17 -5.960 5.312 0.779 1.00 1.01 H new ATOM 0 HD2 ARG A 17 -4.483 6.952 1.931 1.00 1.36 H new ATOM 0 HD3 ARG A 17 -4.348 7.184 0.199 1.00 1.36 H new ATOM 0 HE ARG A 17 -5.746 9.201 0.355 1.00 1.99 H new ATOM 0 HH11 ARG A 17 -3.968 9.775 2.678 1.00 2.93 H new ATOM 0 HH12 ARG A 17 -5.117 10.066 3.988 1.00 2.93 H new ATOM 0 HH21 ARG A 17 -7.785 8.545 2.319 1.00 3.15 H new ATOM 0 HH22 ARG A 17 -7.258 9.376 3.787 1.00 3.15 H new ATOM 272 N GLU A 18 -8.574 6.204 -3.079 1.00 0.32 N ATOM 273 CA GLU A 18 -9.343 6.708 -4.263 1.00 0.33 C ATOM 274 C GLU A 18 -10.729 6.070 -4.293 1.00 0.30 C ATOM 275 O GLU A 18 -11.722 6.722 -4.554 1.00 0.35 O ATOM 276 CB GLU A 18 -8.529 6.264 -5.480 1.00 0.39 C ATOM 277 CG GLU A 18 -9.097 6.906 -6.752 1.00 1.06 C ATOM 278 CD GLU A 18 -8.203 6.578 -7.958 1.00 1.56 C ATOM 279 OE1 GLU A 18 -7.117 6.054 -7.756 1.00 2.12 O ATOM 280 OE2 GLU A 18 -8.621 6.862 -9.069 1.00 2.23 O ATOM 0 H GLU A 18 -7.705 5.719 -3.304 1.00 0.32 H new ATOM 0 HA GLU A 18 -9.485 7.788 -4.237 1.00 0.33 H new ATOM 0 HB2 GLU A 18 -7.485 6.550 -5.353 1.00 0.39 H new ATOM 0 HB3 GLU A 18 -8.554 5.178 -5.568 1.00 0.39 H new ATOM 0 HG2 GLU A 18 -10.109 6.542 -6.931 1.00 1.06 H new ATOM 0 HG3 GLU A 18 -9.165 7.986 -6.624 1.00 1.06 H new ATOM 287 N LEU A 19 -10.791 4.796 -4.024 1.00 0.28 N ATOM 288 CA LEU A 19 -12.105 4.082 -4.024 1.00 0.32 C ATOM 289 C LEU A 19 -13.051 4.692 -2.982 1.00 0.36 C ATOM 290 O LEU A 19 -14.232 4.854 -3.215 1.00 0.42 O ATOM 291 CB LEU A 19 -11.771 2.643 -3.654 1.00 0.34 C ATOM 292 CG LEU A 19 -11.014 1.982 -4.805 1.00 0.43 C ATOM 293 CD1 LEU A 19 -10.532 0.598 -4.369 1.00 1.02 C ATOM 294 CD2 LEU A 19 -11.942 1.845 -6.015 1.00 0.69 C ATOM 0 H LEU A 19 -9.984 4.212 -3.802 1.00 0.28 H new ATOM 0 HA LEU A 19 -12.608 4.155 -4.988 1.00 0.32 H new ATOM 0 HB2 LEU A 19 -11.167 2.621 -2.747 1.00 0.34 H new ATOM 0 HB3 LEU A 19 -12.686 2.090 -3.441 1.00 0.34 H new ATOM 0 HG LEU A 19 -10.155 2.596 -5.076 1.00 0.43 H new ATOM 0 HD11 LEU A 19 -9.992 0.126 -5.190 1.00 1.02 H new ATOM 0 HD12 LEU A 19 -9.870 0.698 -3.509 1.00 1.02 H new ATOM 0 HD13 LEU A 19 -11.390 -0.017 -4.098 1.00 1.02 H new ATOM 0 HD21 LEU A 19 -11.402 1.374 -6.836 1.00 0.69 H new ATOM 0 HD22 LEU A 19 -12.802 1.231 -5.746 1.00 0.69 H new ATOM 0 HD23 LEU A 19 -12.284 2.833 -6.325 1.00 0.69 H new ATOM 306 N LYS A 20 -12.531 5.036 -1.836 1.00 0.39 N ATOM 307 CA LYS A 20 -13.378 5.644 -0.773 1.00 0.51 C ATOM 308 C LYS A 20 -13.813 7.032 -1.218 1.00 0.57 C ATOM 309 O LYS A 20 -14.943 7.437 -1.024 1.00 0.67 O ATOM 310 CB LYS A 20 -12.493 5.717 0.472 1.00 0.59 C ATOM 311 CG LYS A 20 -12.213 4.303 0.994 1.00 0.84 C ATOM 312 CD LYS A 20 -13.523 3.635 1.421 1.00 1.09 C ATOM 313 CE LYS A 20 -13.228 2.571 2.482 1.00 1.44 C ATOM 314 NZ LYS A 20 -14.371 2.649 3.434 1.00 2.08 N ATOM 0 H LYS A 20 -11.548 4.921 -1.589 1.00 0.39 H new ATOM 0 HA LYS A 20 -14.280 5.066 -0.572 1.00 0.51 H new ATOM 0 HB2 LYS A 20 -11.555 6.219 0.234 1.00 0.59 H new ATOM 0 HB3 LYS A 20 -12.984 6.309 1.244 1.00 0.59 H new ATOM 0 HG2 LYS A 20 -11.728 3.709 0.219 1.00 0.84 H new ATOM 0 HG3 LYS A 20 -11.525 4.347 1.839 1.00 0.84 H new ATOM 0 HD2 LYS A 20 -14.211 4.380 1.819 1.00 1.09 H new ATOM 0 HD3 LYS A 20 -14.010 3.180 0.559 1.00 1.09 H new ATOM 0 HE2 LYS A 20 -13.153 1.579 2.036 1.00 1.44 H new ATOM 0 HE3 LYS A 20 -12.281 2.767 2.985 1.00 1.44 H new ATOM 0 HZ1 LYS A 20 -14.240 1.948 4.191 1.00 2.08 H new ATOM 0 HZ2 LYS A 20 -14.414 3.602 3.848 1.00 2.08 H new ATOM 0 HZ3 LYS A 20 -15.258 2.451 2.928 1.00 2.08 H new ATOM 328 N ALA A 21 -12.916 7.754 -1.836 1.00 0.55 N ATOM 329 CA ALA A 21 -13.256 9.120 -2.331 1.00 0.67 C ATOM 330 C ALA A 21 -14.405 9.016 -3.336 1.00 0.69 C ATOM 331 O ALA A 21 -15.220 9.911 -3.455 1.00 0.81 O ATOM 332 CB ALA A 21 -11.986 9.634 -3.013 1.00 0.67 C ATOM 0 H ALA A 21 -11.958 7.455 -2.020 1.00 0.55 H new ATOM 0 HA ALA A 21 -13.574 9.791 -1.533 1.00 0.67 H new ATOM 0 HB1 ALA A 21 -12.162 10.637 -3.402 1.00 0.67 H new ATOM 0 HB2 ALA A 21 -11.171 9.664 -2.290 1.00 0.67 H new ATOM 0 HB3 ALA A 21 -11.719 8.968 -3.833 1.00 0.67 H new ATOM 338 N LYS A 22 -14.477 7.916 -4.051 1.00 0.62 N ATOM 339 CA LYS A 22 -15.588 7.744 -5.042 1.00 0.71 C ATOM 340 C LYS A 22 -16.766 6.977 -4.414 1.00 0.74 C ATOM 341 O LYS A 22 -17.594 6.432 -5.115 1.00 0.81 O ATOM 342 CB LYS A 22 -14.996 6.980 -6.236 1.00 0.73 C ATOM 343 CG LYS A 22 -14.496 5.606 -5.798 1.00 1.07 C ATOM 344 CD LYS A 22 -14.141 4.772 -7.032 1.00 1.07 C ATOM 345 CE LYS A 22 -12.816 5.265 -7.619 1.00 1.91 C ATOM 346 NZ LYS A 22 -12.694 4.566 -8.929 1.00 2.11 N ATOM 0 H LYS A 22 -13.821 7.137 -3.992 1.00 0.62 H new ATOM 0 HA LYS A 22 -15.984 8.708 -5.361 1.00 0.71 H new ATOM 0 HB2 LYS A 22 -15.751 6.867 -7.014 1.00 0.73 H new ATOM 0 HB3 LYS A 22 -14.175 7.551 -6.669 1.00 0.73 H new ATOM 0 HG2 LYS A 22 -13.622 5.714 -5.155 1.00 1.07 H new ATOM 0 HG3 LYS A 22 -15.262 5.099 -5.212 1.00 1.07 H new ATOM 0 HD2 LYS A 22 -14.062 3.719 -6.762 1.00 1.07 H new ATOM 0 HD3 LYS A 22 -14.933 4.851 -7.777 1.00 1.07 H new ATOM 0 HE2 LYS A 22 -12.819 6.347 -7.747 1.00 1.91 H new ATOM 0 HE3 LYS A 22 -11.979 5.024 -6.963 1.00 1.91 H new ATOM 0 HZ1 LYS A 22 -11.809 4.852 -9.394 1.00 2.11 H new ATOM 0 HZ2 LYS A 22 -12.687 3.538 -8.774 1.00 2.11 H new ATOM 0 HZ3 LYS A 22 -13.501 4.820 -9.534 1.00 2.11 H new ATOM 360 N LYS A 23 -16.841 6.930 -3.097 1.00 0.72 N ATOM 361 CA LYS A 23 -17.965 6.204 -2.403 1.00 0.79 C ATOM 362 C LYS A 23 -18.027 4.741 -2.840 1.00 0.77 C ATOM 363 O LYS A 23 -19.063 4.107 -2.768 1.00 0.85 O ATOM 364 CB LYS A 23 -19.248 6.923 -2.813 1.00 0.91 C ATOM 365 CG LYS A 23 -19.289 8.315 -2.178 1.00 0.97 C ATOM 366 CD LYS A 23 -20.568 9.040 -2.610 1.00 1.26 C ATOM 367 CE LYS A 23 -21.796 8.321 -2.031 1.00 1.53 C ATOM 368 NZ LYS A 23 -22.599 7.887 -3.213 1.00 2.28 N ATOM 0 H LYS A 23 -16.166 7.367 -2.469 1.00 0.72 H new ATOM 0 HA LYS A 23 -17.821 6.209 -1.323 1.00 0.79 H new ATOM 0 HB2 LYS A 23 -19.297 7.007 -3.899 1.00 0.91 H new ATOM 0 HB3 LYS A 23 -20.116 6.344 -2.498 1.00 0.91 H new ATOM 0 HG2 LYS A 23 -19.256 8.231 -1.092 1.00 0.97 H new ATOM 0 HG3 LYS A 23 -18.413 8.890 -2.480 1.00 0.97 H new ATOM 0 HD2 LYS A 23 -20.545 10.074 -2.265 1.00 1.26 H new ATOM 0 HD3 LYS A 23 -20.631 9.068 -3.698 1.00 1.26 H new ATOM 0 HE2 LYS A 23 -21.500 7.466 -1.423 1.00 1.53 H new ATOM 0 HE3 LYS A 23 -22.373 8.986 -1.388 1.00 1.53 H new ATOM 0 HZ1 LYS A 23 -23.453 7.389 -2.889 1.00 2.28 H new ATOM 0 HZ2 LYS A 23 -22.875 8.721 -3.770 1.00 2.28 H new ATOM 0 HZ3 LYS A 23 -22.029 7.249 -3.804 1.00 2.28 H new ATOM 382 N ALA A 24 -16.930 4.207 -3.289 1.00 0.68 N ATOM 383 CA ALA A 24 -16.909 2.778 -3.736 1.00 0.70 C ATOM 384 C ALA A 24 -17.324 1.850 -2.582 1.00 0.71 C ATOM 385 O ALA A 24 -17.105 2.168 -1.430 1.00 0.71 O ATOM 386 CB ALA A 24 -15.460 2.501 -4.140 1.00 0.62 C ATOM 0 H ALA A 24 -16.039 4.696 -3.369 1.00 0.68 H new ATOM 0 HA ALA A 24 -17.603 2.600 -4.557 1.00 0.70 H new ATOM 0 HB1 ALA A 24 -15.368 1.469 -4.480 1.00 0.62 H new ATOM 0 HB2 ALA A 24 -15.172 3.176 -4.946 1.00 0.62 H new ATOM 0 HB3 ALA A 24 -14.806 2.660 -3.282 1.00 0.62 H new ATOM 392 N PRO A 25 -17.912 0.723 -2.925 1.00 0.77 N ATOM 393 CA PRO A 25 -18.353 -0.247 -1.889 1.00 0.82 C ATOM 394 C PRO A 25 -17.150 -0.848 -1.166 1.00 0.71 C ATOM 395 O PRO A 25 -16.044 -0.845 -1.672 1.00 0.60 O ATOM 396 CB PRO A 25 -19.095 -1.318 -2.691 1.00 0.93 C ATOM 397 CG PRO A 25 -18.531 -1.216 -4.070 1.00 0.91 C ATOM 398 CD PRO A 25 -18.215 0.238 -4.282 1.00 0.84 C ATOM 0 HA PRO A 25 -18.973 0.209 -1.116 1.00 0.82 H new ATOM 0 HB2 PRO A 25 -18.935 -2.310 -2.270 1.00 0.93 H new ATOM 0 HB3 PRO A 25 -20.170 -1.141 -2.689 1.00 0.93 H new ATOM 0 HG2 PRO A 25 -17.635 -1.829 -4.171 1.00 0.91 H new ATOM 0 HG3 PRO A 25 -19.246 -1.572 -4.811 1.00 0.91 H new ATOM 0 HD2 PRO A 25 -17.368 0.371 -4.955 1.00 0.84 H new ATOM 0 HD3 PRO A 25 -19.058 0.772 -4.721 1.00 0.84 H new ATOM 406 N LYS A 26 -17.366 -1.379 0.011 1.00 0.76 N ATOM 407 CA LYS A 26 -16.244 -2.006 0.780 1.00 0.68 C ATOM 408 C LYS A 26 -15.567 -3.081 -0.081 1.00 0.60 C ATOM 409 O LYS A 26 -14.397 -3.367 0.070 1.00 0.52 O ATOM 410 CB LYS A 26 -16.901 -2.633 2.013 1.00 0.82 C ATOM 411 CG LYS A 26 -17.517 -1.532 2.881 1.00 0.93 C ATOM 412 CD LYS A 26 -18.175 -2.153 4.116 1.00 1.22 C ATOM 413 CE LYS A 26 -18.790 -1.043 4.972 1.00 1.61 C ATOM 414 NZ LYS A 26 -19.471 -1.749 6.091 1.00 2.00 N ATOM 0 H LYS A 26 -18.274 -1.406 0.475 1.00 0.76 H new ATOM 0 HA LYS A 26 -15.476 -1.285 1.061 1.00 0.68 H new ATOM 0 HB2 LYS A 26 -17.670 -3.342 1.707 1.00 0.82 H new ATOM 0 HB3 LYS A 26 -16.162 -3.192 2.587 1.00 0.82 H new ATOM 0 HG2 LYS A 26 -16.747 -0.823 3.185 1.00 0.93 H new ATOM 0 HG3 LYS A 26 -18.256 -0.973 2.306 1.00 0.93 H new ATOM 0 HD2 LYS A 26 -18.944 -2.864 3.814 1.00 1.22 H new ATOM 0 HD3 LYS A 26 -17.437 -2.708 4.695 1.00 1.22 H new ATOM 0 HE2 LYS A 26 -18.025 -0.362 5.343 1.00 1.61 H new ATOM 0 HE3 LYS A 26 -19.496 -0.445 4.395 1.00 1.61 H new ATOM 0 HZ1 LYS A 26 -19.917 -1.052 6.721 1.00 2.00 H new ATOM 0 HZ2 LYS A 26 -20.199 -2.385 5.708 1.00 2.00 H new ATOM 0 HZ3 LYS A 26 -18.774 -2.304 6.627 1.00 2.00 H new ATOM 428 N GLU A 27 -16.309 -3.665 -0.991 1.00 0.66 N ATOM 429 CA GLU A 27 -15.732 -4.719 -1.883 1.00 0.65 C ATOM 430 C GLU A 27 -14.558 -4.145 -2.683 1.00 0.56 C ATOM 431 O GLU A 27 -13.546 -4.796 -2.864 1.00 0.55 O ATOM 432 CB GLU A 27 -16.873 -5.105 -2.825 1.00 0.78 C ATOM 433 CG GLU A 27 -16.415 -6.248 -3.729 1.00 1.25 C ATOM 434 CD GLU A 27 -16.279 -7.545 -2.919 1.00 1.61 C ATOM 435 OE1 GLU A 27 -16.836 -7.615 -1.833 1.00 2.22 O ATOM 436 OE2 GLU A 27 -15.621 -8.451 -3.402 1.00 2.08 O ATOM 0 H GLU A 27 -17.294 -3.456 -1.155 1.00 0.66 H new ATOM 0 HA GLU A 27 -15.354 -5.574 -1.322 1.00 0.65 H new ATOM 0 HB2 GLU A 27 -17.748 -5.409 -2.250 1.00 0.78 H new ATOM 0 HB3 GLU A 27 -17.170 -4.246 -3.427 1.00 0.78 H new ATOM 0 HG2 GLU A 27 -17.131 -6.390 -4.538 1.00 1.25 H new ATOM 0 HG3 GLU A 27 -15.459 -5.996 -4.189 1.00 1.25 H new ATOM 443 N ASP A 28 -14.682 -2.926 -3.150 1.00 0.53 N ATOM 444 CA ASP A 28 -13.565 -2.304 -3.924 1.00 0.49 C ATOM 445 C ASP A 28 -12.397 -1.988 -2.993 1.00 0.39 C ATOM 446 O ASP A 28 -11.252 -2.259 -3.302 1.00 0.36 O ATOM 447 CB ASP A 28 -14.142 -1.006 -4.501 1.00 0.52 C ATOM 448 CG ASP A 28 -14.962 -1.301 -5.766 1.00 0.68 C ATOM 449 OD1 ASP A 28 -14.840 -2.395 -6.297 1.00 1.05 O ATOM 450 OD2 ASP A 28 -15.694 -0.422 -6.188 1.00 1.46 O ATOM 0 H ASP A 28 -15.506 -2.337 -3.029 1.00 0.53 H new ATOM 0 HA ASP A 28 -13.192 -2.967 -4.705 1.00 0.49 H new ATOM 0 HB2 ASP A 28 -14.772 -0.518 -3.757 1.00 0.52 H new ATOM 0 HB3 ASP A 28 -13.333 -0.314 -4.737 1.00 0.52 H new ATOM 455 N VAL A 29 -12.684 -1.412 -1.856 1.00 0.37 N ATOM 456 CA VAL A 29 -11.597 -1.068 -0.893 1.00 0.32 C ATOM 457 C VAL A 29 -10.971 -2.351 -0.337 1.00 0.29 C ATOM 458 O VAL A 29 -9.769 -2.444 -0.172 1.00 0.27 O ATOM 459 CB VAL A 29 -12.284 -0.264 0.219 1.00 0.38 C ATOM 460 CG1 VAL A 29 -11.258 0.141 1.283 1.00 0.57 C ATOM 461 CG2 VAL A 29 -12.922 0.996 -0.380 1.00 0.65 C ATOM 0 H VAL A 29 -13.626 -1.164 -1.552 1.00 0.37 H new ATOM 0 HA VAL A 29 -10.792 -0.498 -1.357 1.00 0.32 H new ATOM 0 HB VAL A 29 -13.054 -0.881 0.681 1.00 0.38 H new ATOM 0 HG11 VAL A 29 -11.754 0.711 2.068 1.00 0.57 H new ATOM 0 HG12 VAL A 29 -10.808 -0.754 1.713 1.00 0.57 H new ATOM 0 HG13 VAL A 29 -10.482 0.754 0.825 1.00 0.57 H new ATOM 0 HG21 VAL A 29 -13.410 1.567 0.410 1.00 0.65 H new ATOM 0 HG22 VAL A 29 -12.150 1.608 -0.847 1.00 0.65 H new ATOM 0 HG23 VAL A 29 -13.660 0.709 -1.129 1.00 0.65 H new ATOM 471 N ASP A 30 -11.782 -3.337 -0.045 1.00 0.34 N ATOM 472 CA ASP A 30 -11.242 -4.618 0.508 1.00 0.37 C ATOM 473 C ASP A 30 -10.257 -5.265 -0.471 1.00 0.34 C ATOM 474 O ASP A 30 -9.169 -5.652 -0.097 1.00 0.34 O ATOM 475 CB ASP A 30 -12.465 -5.520 0.706 1.00 0.45 C ATOM 476 CG ASP A 30 -13.273 -5.043 1.917 1.00 0.51 C ATOM 477 OD1 ASP A 30 -12.678 -4.476 2.820 1.00 1.02 O ATOM 478 OD2 ASP A 30 -14.474 -5.260 1.924 1.00 1.33 O ATOM 0 H ASP A 30 -12.795 -3.311 -0.165 1.00 0.34 H new ATOM 0 HA ASP A 30 -10.697 -4.455 1.437 1.00 0.37 H new ATOM 0 HB2 ASP A 30 -13.089 -5.503 -0.188 1.00 0.45 H new ATOM 0 HB3 ASP A 30 -12.147 -6.552 0.854 1.00 0.45 H new ATOM 483 N ALA A 31 -10.627 -5.388 -1.718 1.00 0.36 N ATOM 484 CA ALA A 31 -9.702 -6.017 -2.712 1.00 0.38 C ATOM 485 C ALA A 31 -8.403 -5.217 -2.818 1.00 0.33 C ATOM 486 O ALA A 31 -7.321 -5.772 -2.818 1.00 0.36 O ATOM 487 CB ALA A 31 -10.458 -5.999 -4.043 1.00 0.46 C ATOM 0 H ALA A 31 -11.525 -5.082 -2.092 1.00 0.36 H new ATOM 0 HA ALA A 31 -9.424 -7.030 -2.421 1.00 0.38 H new ATOM 0 HB1 ALA A 31 -9.838 -6.446 -4.820 1.00 0.46 H new ATOM 0 HB2 ALA A 31 -11.382 -6.568 -3.944 1.00 0.46 H new ATOM 0 HB3 ALA A 31 -10.693 -4.970 -4.314 1.00 0.46 H new ATOM 493 N ALA A 32 -8.508 -3.919 -2.919 1.00 0.32 N ATOM 494 CA ALA A 32 -7.281 -3.072 -3.040 1.00 0.34 C ATOM 495 C ALA A 32 -6.453 -3.125 -1.752 1.00 0.31 C ATOM 496 O ALA A 32 -5.239 -3.212 -1.801 1.00 0.36 O ATOM 497 CB ALA A 32 -7.793 -1.655 -3.302 1.00 0.39 C ATOM 0 H ALA A 32 -9.390 -3.406 -2.923 1.00 0.32 H new ATOM 0 HA ALA A 32 -6.626 -3.419 -3.839 1.00 0.34 H new ATOM 0 HB1 ALA A 32 -6.947 -0.975 -3.402 1.00 0.39 H new ATOM 0 HB2 ALA A 32 -8.378 -1.644 -4.221 1.00 0.39 H new ATOM 0 HB3 ALA A 32 -8.419 -1.335 -2.469 1.00 0.39 H new ATOM 503 N VAL A 33 -7.087 -3.086 -0.603 1.00 0.26 N ATOM 504 CA VAL A 33 -6.308 -3.149 0.669 1.00 0.29 C ATOM 505 C VAL A 33 -5.650 -4.530 0.773 1.00 0.31 C ATOM 506 O VAL A 33 -4.504 -4.643 1.163 1.00 0.35 O ATOM 507 CB VAL A 33 -7.318 -2.828 1.805 1.00 0.31 C ATOM 508 CG1 VAL A 33 -7.955 -4.081 2.433 1.00 0.55 C ATOM 509 CG2 VAL A 33 -6.587 -2.051 2.900 1.00 0.57 C ATOM 0 H VAL A 33 -8.099 -3.014 -0.494 1.00 0.26 H new ATOM 0 HA VAL A 33 -5.490 -2.431 0.727 1.00 0.29 H new ATOM 0 HB VAL A 33 -8.127 -2.248 1.360 1.00 0.31 H new ATOM 0 HG11 VAL A 33 -8.649 -3.782 3.218 1.00 0.55 H new ATOM 0 HG12 VAL A 33 -8.493 -4.639 1.666 1.00 0.55 H new ATOM 0 HG13 VAL A 33 -7.174 -4.711 2.859 1.00 0.55 H new ATOM 0 HG21 VAL A 33 -7.282 -1.817 3.706 1.00 0.57 H new ATOM 0 HG22 VAL A 33 -5.768 -2.656 3.291 1.00 0.57 H new ATOM 0 HG23 VAL A 33 -6.188 -1.125 2.485 1.00 0.57 H new ATOM 519 N LYS A 34 -6.345 -5.581 0.381 1.00 0.30 N ATOM 520 CA LYS A 34 -5.717 -6.939 0.421 1.00 0.34 C ATOM 521 C LYS A 34 -4.483 -6.922 -0.488 1.00 0.35 C ATOM 522 O LYS A 34 -3.435 -7.439 -0.150 1.00 0.38 O ATOM 523 CB LYS A 34 -6.780 -7.908 -0.105 1.00 0.35 C ATOM 524 CG LYS A 34 -7.914 -8.034 0.920 1.00 1.04 C ATOM 525 CD LYS A 34 -7.460 -8.910 2.090 1.00 1.51 C ATOM 526 CE LYS A 34 -8.633 -9.129 3.052 1.00 2.23 C ATOM 527 NZ LYS A 34 -8.434 -8.129 4.138 1.00 2.82 N ATOM 0 H LYS A 34 -7.306 -5.553 0.041 1.00 0.30 H new ATOM 0 HA LYS A 34 -5.397 -7.235 1.420 1.00 0.34 H new ATOM 0 HB2 LYS A 34 -7.174 -7.550 -1.056 1.00 0.35 H new ATOM 0 HB3 LYS A 34 -6.335 -8.885 -0.292 1.00 0.35 H new ATOM 0 HG2 LYS A 34 -8.200 -7.047 1.283 1.00 1.04 H new ATOM 0 HG3 LYS A 34 -8.796 -8.469 0.449 1.00 1.04 H new ATOM 0 HD2 LYS A 34 -7.096 -9.868 1.720 1.00 1.51 H new ATOM 0 HD3 LYS A 34 -6.631 -8.434 2.614 1.00 1.51 H new ATOM 0 HE2 LYS A 34 -9.589 -8.980 2.549 1.00 2.23 H new ATOM 0 HE3 LYS A 34 -8.635 -10.145 3.447 1.00 2.23 H new ATOM 0 HZ1 LYS A 34 -9.200 -8.218 4.836 1.00 2.82 H new ATOM 0 HZ2 LYS A 34 -7.520 -8.299 4.603 1.00 2.82 H new ATOM 0 HZ3 LYS A 34 -8.444 -7.171 3.734 1.00 2.82 H new ATOM 541 N GLN A 35 -4.604 -6.283 -1.628 1.00 0.36 N ATOM 542 CA GLN A 35 -3.441 -6.168 -2.559 1.00 0.40 C ATOM 543 C GLN A 35 -2.373 -5.317 -1.881 1.00 0.41 C ATOM 544 O GLN A 35 -1.203 -5.633 -1.876 1.00 0.40 O ATOM 545 CB GLN A 35 -3.981 -5.434 -3.792 1.00 0.47 C ATOM 546 CG GLN A 35 -3.056 -5.688 -4.984 1.00 0.56 C ATOM 547 CD GLN A 35 -3.695 -5.122 -6.252 1.00 1.04 C ATOM 548 OE1 GLN A 35 -3.816 -3.923 -6.403 1.00 1.73 O ATOM 549 NE2 GLN A 35 -4.121 -5.944 -7.171 1.00 1.71 N ATOM 0 H GLN A 35 -5.461 -5.836 -1.953 1.00 0.36 H new ATOM 0 HA GLN A 35 -3.009 -7.133 -2.824 1.00 0.40 H new ATOM 0 HB2 GLN A 35 -4.989 -5.779 -4.021 1.00 0.47 H new ATOM 0 HB3 GLN A 35 -4.048 -4.365 -3.591 1.00 0.47 H new ATOM 0 HG2 GLN A 35 -2.087 -5.220 -4.812 1.00 0.56 H new ATOM 0 HG3 GLN A 35 -2.878 -6.757 -5.099 1.00 0.56 H new ATOM 0 HE21 GLN A 35 -4.018 -6.951 -7.042 1.00 1.71 H new ATOM 0 HE22 GLN A 35 -4.557 -5.580 -8.018 1.00 1.71 H new ATOM 558 N LEU A 36 -2.805 -4.237 -1.292 1.00 0.47 N ATOM 559 CA LEU A 36 -1.874 -3.313 -0.574 1.00 0.55 C ATOM 560 C LEU A 36 -1.147 -4.062 0.548 1.00 0.52 C ATOM 561 O LEU A 36 0.061 -3.994 0.660 1.00 0.53 O ATOM 562 CB LEU A 36 -2.805 -2.215 -0.034 1.00 0.72 C ATOM 563 CG LEU A 36 -2.113 -1.314 0.996 1.00 0.59 C ATOM 564 CD1 LEU A 36 -0.788 -0.767 0.449 1.00 1.53 C ATOM 565 CD2 LEU A 36 -3.039 -0.143 1.328 1.00 1.26 C ATOM 0 H LEU A 36 -3.783 -3.948 -1.276 1.00 0.47 H new ATOM 0 HA LEU A 36 -1.086 -2.902 -1.205 1.00 0.55 H new ATOM 0 HB2 LEU A 36 -3.162 -1.605 -0.864 1.00 0.72 H new ATOM 0 HB3 LEU A 36 -3.681 -2.677 0.422 1.00 0.72 H new ATOM 0 HG LEU A 36 -1.900 -1.902 1.889 1.00 0.59 H new ATOM 0 HD11 LEU A 36 -0.319 -0.131 1.200 1.00 1.53 H new ATOM 0 HD12 LEU A 36 -0.123 -1.597 0.209 1.00 1.53 H new ATOM 0 HD13 LEU A 36 -0.979 -0.184 -0.452 1.00 1.53 H new ATOM 0 HD21 LEU A 36 -2.558 0.505 2.060 1.00 1.26 H new ATOM 0 HD22 LEU A 36 -3.247 0.425 0.421 1.00 1.26 H new ATOM 0 HD23 LEU A 36 -3.974 -0.524 1.740 1.00 1.26 H new ATOM 577 N LEU A 37 -1.867 -4.788 1.367 1.00 0.51 N ATOM 578 CA LEU A 37 -1.201 -5.555 2.467 1.00 0.53 C ATOM 579 C LEU A 37 -0.177 -6.524 1.872 1.00 0.47 C ATOM 580 O LEU A 37 0.894 -6.718 2.415 1.00 0.48 O ATOM 581 CB LEU A 37 -2.320 -6.302 3.188 1.00 0.59 C ATOM 582 CG LEU A 37 -2.858 -5.466 4.363 1.00 0.75 C ATOM 583 CD1 LEU A 37 -1.755 -5.267 5.401 1.00 1.36 C ATOM 584 CD2 LEU A 37 -3.348 -4.094 3.880 1.00 1.24 C ATOM 0 H LEU A 37 -2.882 -4.883 1.323 1.00 0.51 H new ATOM 0 HA LEU A 37 -0.661 -4.907 3.158 1.00 0.53 H new ATOM 0 HB2 LEU A 37 -3.128 -6.520 2.490 1.00 0.59 H new ATOM 0 HB3 LEU A 37 -1.949 -7.259 3.555 1.00 0.59 H new ATOM 0 HG LEU A 37 -3.697 -6.002 4.807 1.00 0.75 H new ATOM 0 HD11 LEU A 37 -2.139 -4.675 6.231 1.00 1.36 H new ATOM 0 HD12 LEU A 37 -1.424 -6.237 5.770 1.00 1.36 H new ATOM 0 HD13 LEU A 37 -0.914 -4.747 4.943 1.00 1.36 H new ATOM 0 HD21 LEU A 37 -3.723 -3.522 4.729 1.00 1.24 H new ATOM 0 HD22 LEU A 37 -2.522 -3.555 3.416 1.00 1.24 H new ATOM 0 HD23 LEU A 37 -4.147 -4.229 3.151 1.00 1.24 H new ATOM 596 N SER A 38 -0.490 -7.112 0.741 1.00 0.41 N ATOM 597 CA SER A 38 0.479 -8.046 0.087 1.00 0.39 C ATOM 598 C SER A 38 1.775 -7.291 -0.233 1.00 0.37 C ATOM 599 O SER A 38 2.860 -7.831 -0.121 1.00 0.37 O ATOM 600 CB SER A 38 -0.202 -8.526 -1.196 1.00 0.42 C ATOM 601 OG SER A 38 0.615 -9.508 -1.820 1.00 1.31 O ATOM 0 H SER A 38 -1.372 -6.985 0.245 1.00 0.41 H new ATOM 0 HA SER A 38 0.739 -8.889 0.728 1.00 0.39 H new ATOM 0 HB2 SER A 38 -1.182 -8.944 -0.967 1.00 0.42 H new ATOM 0 HB3 SER A 38 -0.363 -7.687 -1.872 1.00 0.42 H new ATOM 0 HG SER A 38 0.182 -9.820 -2.642 1.00 1.31 H new ATOM 607 N LEU A 39 1.667 -6.037 -0.622 1.00 0.39 N ATOM 608 CA LEU A 39 2.897 -5.239 -0.937 1.00 0.43 C ATOM 609 C LEU A 39 3.785 -5.168 0.306 1.00 0.44 C ATOM 610 O LEU A 39 4.992 -5.301 0.226 1.00 0.42 O ATOM 611 CB LEU A 39 2.408 -3.832 -1.309 1.00 0.54 C ATOM 612 CG LEU A 39 1.485 -3.890 -2.531 1.00 0.57 C ATOM 613 CD1 LEU A 39 0.965 -2.486 -2.841 1.00 0.72 C ATOM 614 CD2 LEU A 39 2.263 -4.414 -3.740 1.00 0.61 C ATOM 0 H LEU A 39 0.785 -5.537 -0.734 1.00 0.39 H new ATOM 0 HA LEU A 39 3.475 -5.685 -1.746 1.00 0.43 H new ATOM 0 HB2 LEU A 39 1.877 -3.390 -0.466 1.00 0.54 H new ATOM 0 HB3 LEU A 39 3.262 -3.188 -1.521 1.00 0.54 H new ATOM 0 HG LEU A 39 0.649 -4.556 -2.319 1.00 0.57 H new ATOM 0 HD11 LEU A 39 0.308 -2.525 -3.710 1.00 0.72 H new ATOM 0 HD12 LEU A 39 0.410 -2.106 -1.983 1.00 0.72 H new ATOM 0 HD13 LEU A 39 1.806 -1.825 -3.051 1.00 0.72 H new ATOM 0 HD21 LEU A 39 1.604 -4.454 -4.607 1.00 0.61 H new ATOM 0 HD22 LEU A 39 3.100 -3.748 -3.951 1.00 0.61 H new ATOM 0 HD23 LEU A 39 2.640 -5.414 -3.524 1.00 0.61 H new ATOM 626 N LYS A 40 3.188 -4.973 1.456 1.00 0.55 N ATOM 627 CA LYS A 40 3.987 -4.912 2.714 1.00 0.65 C ATOM 628 C LYS A 40 4.681 -6.253 2.943 1.00 0.60 C ATOM 629 O LYS A 40 5.820 -6.311 3.353 1.00 0.64 O ATOM 630 CB LYS A 40 2.979 -4.651 3.835 1.00 0.85 C ATOM 631 CG LYS A 40 2.329 -3.280 3.638 1.00 1.33 C ATOM 632 CD LYS A 40 1.336 -3.017 4.772 1.00 1.42 C ATOM 633 CE LYS A 40 0.738 -1.615 4.617 1.00 2.23 C ATOM 634 NZ LYS A 40 -0.089 -1.413 5.839 1.00 2.38 N ATOM 0 H LYS A 40 2.182 -4.854 1.576 1.00 0.55 H new ATOM 0 HA LYS A 40 4.753 -4.138 2.673 1.00 0.65 H new ATOM 0 HB2 LYS A 40 2.215 -5.429 3.838 1.00 0.85 H new ATOM 0 HB3 LYS A 40 3.479 -4.691 4.803 1.00 0.85 H new ATOM 0 HG2 LYS A 40 3.093 -2.503 3.622 1.00 1.33 H new ATOM 0 HG3 LYS A 40 1.817 -3.243 2.676 1.00 1.33 H new ATOM 0 HD2 LYS A 40 0.543 -3.765 4.756 1.00 1.42 H new ATOM 0 HD3 LYS A 40 1.838 -3.105 5.736 1.00 1.42 H new ATOM 0 HE2 LYS A 40 1.519 -0.859 4.539 1.00 2.23 H new ATOM 0 HE3 LYS A 40 0.132 -1.542 3.714 1.00 2.23 H new ATOM 0 HZ1 LYS A 40 -0.533 -0.473 5.807 1.00 2.38 H new ATOM 0 HZ2 LYS A 40 -0.828 -2.143 5.883 1.00 2.38 H new ATOM 0 HZ3 LYS A 40 0.515 -1.482 6.683 1.00 2.38 H new ATOM 648 N ALA A 41 3.989 -7.330 2.677 1.00 0.59 N ATOM 649 CA ALA A 41 4.586 -8.685 2.883 1.00 0.64 C ATOM 650 C ALA A 41 5.836 -8.856 2.020 1.00 0.59 C ATOM 651 O ALA A 41 6.828 -9.410 2.456 1.00 0.67 O ATOM 652 CB ALA A 41 3.498 -9.675 2.456 1.00 0.69 C ATOM 0 H ALA A 41 3.032 -7.330 2.324 1.00 0.59 H new ATOM 0 HA ALA A 41 4.894 -8.841 3.917 1.00 0.64 H new ATOM 0 HB1 ALA A 41 3.865 -10.694 2.580 1.00 0.69 H new ATOM 0 HB2 ALA A 41 2.612 -9.531 3.074 1.00 0.69 H new ATOM 0 HB3 ALA A 41 3.242 -9.506 1.410 1.00 0.69 H new ATOM 658 N GLU A 42 5.798 -8.380 0.801 1.00 0.52 N ATOM 659 CA GLU A 42 6.991 -8.506 -0.094 1.00 0.59 C ATOM 660 C GLU A 42 8.187 -7.787 0.538 1.00 0.61 C ATOM 661 O GLU A 42 9.269 -8.330 0.640 1.00 0.73 O ATOM 662 CB GLU A 42 6.573 -7.828 -1.400 1.00 0.61 C ATOM 663 CG GLU A 42 5.450 -8.642 -2.054 1.00 0.68 C ATOM 664 CD GLU A 42 5.007 -7.986 -3.371 1.00 1.22 C ATOM 665 OE1 GLU A 42 5.684 -7.077 -3.827 1.00 1.90 O ATOM 666 OE2 GLU A 42 3.997 -8.414 -3.906 1.00 1.79 O ATOM 0 H GLU A 42 4.994 -7.910 0.386 1.00 0.52 H new ATOM 0 HA GLU A 42 7.292 -9.541 -0.257 1.00 0.59 H new ATOM 0 HB2 GLU A 42 6.234 -6.811 -1.203 1.00 0.61 H new ATOM 0 HB3 GLU A 42 7.426 -7.755 -2.075 1.00 0.61 H new ATOM 0 HG2 GLU A 42 5.793 -9.659 -2.245 1.00 0.68 H new ATOM 0 HG3 GLU A 42 4.602 -8.715 -1.374 1.00 0.68 H new ATOM 673 N TYR A 43 7.986 -6.571 0.976 1.00 0.56 N ATOM 674 CA TYR A 43 9.095 -5.805 1.624 1.00 0.66 C ATOM 675 C TYR A 43 9.593 -6.553 2.871 1.00 0.73 C ATOM 676 O TYR A 43 10.776 -6.611 3.146 1.00 0.86 O ATOM 677 CB TYR A 43 8.470 -4.460 2.024 1.00 0.69 C ATOM 678 CG TYR A 43 9.436 -3.315 1.773 1.00 0.83 C ATOM 679 CD1 TYR A 43 10.813 -3.467 2.006 1.00 1.42 C ATOM 680 CD2 TYR A 43 8.942 -2.090 1.307 1.00 1.68 C ATOM 681 CE1 TYR A 43 11.686 -2.398 1.773 1.00 1.65 C ATOM 682 CE2 TYR A 43 9.816 -1.022 1.077 1.00 1.98 C ATOM 683 CZ TYR A 43 11.187 -1.175 1.309 1.00 1.59 C ATOM 684 OH TYR A 43 12.046 -0.119 1.083 1.00 2.03 O ATOM 0 H TYR A 43 7.098 -6.073 0.913 1.00 0.56 H new ATOM 0 HA TYR A 43 9.951 -5.677 0.961 1.00 0.66 H new ATOM 0 HB2 TYR A 43 7.553 -4.298 1.457 1.00 0.69 H new ATOM 0 HB3 TYR A 43 8.193 -4.483 3.078 1.00 0.69 H new ATOM 0 HD1 TYR A 43 11.198 -4.410 2.365 1.00 1.42 H new ATOM 0 HD2 TYR A 43 7.884 -1.970 1.125 1.00 1.68 H new ATOM 0 HE1 TYR A 43 12.745 -2.517 1.951 1.00 1.65 H new ATOM 0 HE2 TYR A 43 9.432 -0.078 0.720 1.00 1.98 H new ATOM 0 HH TYR A 43 11.804 0.326 0.244 1.00 2.03 H new ATOM 694 N LYS A 44 8.682 -7.111 3.628 1.00 0.73 N ATOM 695 CA LYS A 44 9.064 -7.851 4.875 1.00 0.89 C ATOM 696 C LYS A 44 9.940 -9.072 4.572 1.00 0.98 C ATOM 697 O LYS A 44 10.671 -9.537 5.427 1.00 1.13 O ATOM 698 CB LYS A 44 7.740 -8.286 5.515 1.00 0.95 C ATOM 699 CG LYS A 44 7.000 -7.063 6.064 1.00 1.37 C ATOM 700 CD LYS A 44 5.681 -7.510 6.700 1.00 1.45 C ATOM 701 CE LYS A 44 4.904 -6.285 7.196 1.00 2.00 C ATOM 702 NZ LYS A 44 3.660 -6.836 7.809 1.00 2.12 N ATOM 0 H LYS A 44 7.681 -7.087 3.436 1.00 0.73 H new ATOM 0 HA LYS A 44 9.655 -7.217 5.536 1.00 0.89 H new ATOM 0 HB2 LYS A 44 7.120 -8.796 4.778 1.00 0.95 H new ATOM 0 HB3 LYS A 44 7.931 -8.997 6.318 1.00 0.95 H new ATOM 0 HG2 LYS A 44 7.618 -6.552 6.802 1.00 1.37 H new ATOM 0 HG3 LYS A 44 6.807 -6.351 5.262 1.00 1.37 H new ATOM 0 HD2 LYS A 44 5.084 -8.061 5.973 1.00 1.45 H new ATOM 0 HD3 LYS A 44 5.878 -8.188 7.530 1.00 1.45 H new ATOM 0 HE2 LYS A 44 5.484 -5.718 7.924 1.00 2.00 H new ATOM 0 HE3 LYS A 44 4.672 -5.606 6.375 1.00 2.00 H new ATOM 0 HZ1 LYS A 44 3.076 -6.055 8.172 1.00 2.12 H new ATOM 0 HZ2 LYS A 44 3.124 -7.365 7.091 1.00 2.12 H new ATOM 0 HZ3 LYS A 44 3.911 -7.473 8.592 1.00 2.12 H new ATOM 716 N GLU A 45 9.864 -9.606 3.379 1.00 0.96 N ATOM 717 CA GLU A 45 10.688 -10.813 3.043 1.00 1.12 C ATOM 718 C GLU A 45 12.179 -10.531 3.238 1.00 1.23 C ATOM 719 O GLU A 45 12.918 -11.374 3.711 1.00 1.40 O ATOM 720 CB GLU A 45 10.415 -11.093 1.565 1.00 1.12 C ATOM 721 CG GLU A 45 9.031 -11.725 1.395 1.00 1.13 C ATOM 722 CD GLU A 45 8.707 -11.879 -0.099 1.00 1.70 C ATOM 723 OE1 GLU A 45 9.329 -11.199 -0.902 1.00 2.07 O ATOM 724 OE2 GLU A 45 7.844 -12.680 -0.414 1.00 2.41 O ATOM 0 H GLU A 45 9.270 -9.262 2.624 1.00 0.96 H new ATOM 0 HA GLU A 45 10.431 -11.655 3.686 1.00 1.12 H new ATOM 0 HB2 GLU A 45 10.472 -10.166 0.995 1.00 1.12 H new ATOM 0 HB3 GLU A 45 11.179 -11.760 1.166 1.00 1.12 H new ATOM 0 HG2 GLU A 45 9.004 -12.699 1.884 1.00 1.13 H new ATOM 0 HG3 GLU A 45 8.276 -11.104 1.878 1.00 1.13 H new ATOM 731 N LYS A 46 12.627 -9.360 2.865 1.00 1.19 N ATOM 732 CA LYS A 46 14.078 -9.035 3.015 1.00 1.38 C ATOM 733 C LYS A 46 14.478 -9.019 4.493 1.00 1.48 C ATOM 734 O LYS A 46 15.382 -9.722 4.903 1.00 1.64 O ATOM 735 CB LYS A 46 14.246 -7.642 2.403 1.00 1.36 C ATOM 736 CG LYS A 46 13.852 -7.671 0.923 1.00 1.34 C ATOM 737 CD LYS A 46 14.855 -8.520 0.141 1.00 1.84 C ATOM 738 CE LYS A 46 14.474 -8.519 -1.342 1.00 1.81 C ATOM 739 NZ LYS A 46 13.412 -9.560 -1.482 1.00 2.31 N ATOM 0 H LYS A 46 12.054 -8.617 2.465 1.00 1.19 H new ATOM 0 HA LYS A 46 14.710 -9.776 2.525 1.00 1.38 H new ATOM 0 HB2 LYS A 46 13.627 -6.923 2.939 1.00 1.36 H new ATOM 0 HB3 LYS A 46 15.280 -7.312 2.507 1.00 1.36 H new ATOM 0 HG2 LYS A 46 12.848 -8.081 0.812 1.00 1.34 H new ATOM 0 HG3 LYS A 46 13.828 -6.657 0.523 1.00 1.34 H new ATOM 0 HD2 LYS A 46 15.862 -8.123 0.269 1.00 1.84 H new ATOM 0 HD3 LYS A 46 14.863 -9.540 0.525 1.00 1.84 H new ATOM 0 HE2 LYS A 46 14.108 -7.540 -1.652 1.00 1.81 H new ATOM 0 HE3 LYS A 46 15.335 -8.750 -1.969 1.00 1.81 H new ATOM 0 HZ1 LYS A 46 13.795 -10.380 -1.994 1.00 2.31 H new ATOM 0 HZ2 LYS A 46 13.093 -9.859 -0.539 1.00 2.31 H new ATOM 0 HZ3 LYS A 46 12.608 -9.166 -2.011 1.00 2.31 H new ATOM 753 N THR A 47 13.815 -8.223 5.293 1.00 1.46 N ATOM 754 CA THR A 47 14.163 -8.164 6.748 1.00 1.61 C ATOM 755 C THR A 47 13.031 -7.513 7.553 1.00 1.64 C ATOM 756 O THR A 47 13.266 -6.926 8.592 1.00 1.83 O ATOM 757 CB THR A 47 15.446 -7.319 6.842 1.00 1.71 C ATOM 758 OG1 THR A 47 15.578 -6.488 5.692 1.00 2.51 O ATOM 759 CG2 THR A 47 16.661 -8.244 6.945 1.00 1.98 C ATOM 0 H THR A 47 13.050 -7.613 5.004 1.00 1.46 H new ATOM 0 HA THR A 47 14.309 -9.162 7.161 1.00 1.61 H new ATOM 0 HB THR A 47 15.387 -6.688 7.729 1.00 1.71 H new ATOM 0 HG1 THR A 47 16.397 -5.955 5.766 1.00 2.51 H new ATOM 0 HG21 THR A 47 17.569 -7.645 7.012 1.00 1.98 H new ATOM 0 HG22 THR A 47 16.570 -8.866 7.835 1.00 1.98 H new ATOM 0 HG23 THR A 47 16.710 -8.880 6.061 1.00 1.98 H new ATOM 767 N GLY A 48 11.810 -7.605 7.085 1.00 1.53 N ATOM 768 CA GLY A 48 10.673 -6.979 7.831 1.00 1.65 C ATOM 769 C GLY A 48 10.736 -5.452 7.717 1.00 1.57 C ATOM 770 O GLY A 48 10.504 -4.745 8.680 1.00 1.86 O ATOM 0 H GLY A 48 11.552 -8.084 6.222 1.00 1.53 H new ATOM 0 HA2 GLY A 48 9.725 -7.341 7.433 1.00 1.65 H new ATOM 0 HA3 GLY A 48 10.712 -7.274 8.880 1.00 1.65 H new ATOM 774 N GLN A 49 11.053 -4.937 6.555 1.00 1.30 N ATOM 775 CA GLN A 49 11.137 -3.452 6.386 1.00 1.38 C ATOM 776 C GLN A 49 9.750 -2.852 6.122 1.00 1.33 C ATOM 777 O GLN A 49 9.525 -1.685 6.374 1.00 1.59 O ATOM 778 CB GLN A 49 12.042 -3.251 5.173 1.00 1.34 C ATOM 779 CG GLN A 49 13.442 -3.773 5.494 1.00 1.56 C ATOM 780 CD GLN A 49 14.351 -3.573 4.282 1.00 2.10 C ATOM 781 OE1 GLN A 49 14.634 -2.456 3.897 1.00 2.70 O ATOM 782 NE2 GLN A 49 14.818 -4.618 3.657 1.00 2.50 N ATOM 0 H GLN A 49 11.257 -5.480 5.716 1.00 1.30 H new ATOM 0 HA GLN A 49 11.522 -2.961 7.280 1.00 1.38 H new ATOM 0 HB2 GLN A 49 11.634 -3.777 4.310 1.00 1.34 H new ATOM 0 HB3 GLN A 49 12.087 -2.194 4.910 1.00 1.34 H new ATOM 0 HG2 GLN A 49 13.849 -3.247 6.358 1.00 1.56 H new ATOM 0 HG3 GLN A 49 13.396 -4.830 5.757 1.00 1.56 H new ATOM 0 HE21 GLN A 49 14.579 -5.555 3.982 1.00 2.50 H new ATOM 0 HE22 GLN A 49 15.422 -4.498 2.844 1.00 2.50 H new ATOM 791 N GLU A 50 8.824 -3.653 5.626 1.00 1.22 N ATOM 792 CA GLU A 50 7.421 -3.183 5.325 1.00 1.34 C ATOM 793 C GLU A 50 7.383 -1.739 4.781 1.00 1.37 C ATOM 794 O GLU A 50 8.356 -1.245 4.243 1.00 1.68 O ATOM 795 CB GLU A 50 6.663 -3.303 6.656 1.00 1.52 C ATOM 796 CG GLU A 50 7.224 -2.324 7.698 1.00 1.63 C ATOM 797 CD GLU A 50 6.293 -2.266 8.917 1.00 1.95 C ATOM 798 OE1 GLU A 50 5.137 -2.641 8.784 1.00 2.32 O ATOM 799 OE2 GLU A 50 6.754 -1.847 9.966 1.00 2.37 O ATOM 0 H GLU A 50 8.987 -4.637 5.412 1.00 1.22 H new ATOM 0 HA GLU A 50 6.967 -3.786 4.538 1.00 1.34 H new ATOM 0 HB2 GLU A 50 5.604 -3.101 6.495 1.00 1.52 H new ATOM 0 HB3 GLU A 50 6.740 -4.323 7.032 1.00 1.52 H new ATOM 0 HG2 GLU A 50 8.221 -2.639 8.006 1.00 1.63 H new ATOM 0 HG3 GLU A 50 7.325 -1.331 7.259 1.00 1.63 H new ATOM 806 N TYR A 51 6.262 -1.073 4.907 1.00 1.36 N ATOM 807 CA TYR A 51 6.153 0.330 4.389 1.00 1.46 C ATOM 808 C TYR A 51 7.097 1.261 5.160 1.00 1.37 C ATOM 809 O TYR A 51 7.024 1.366 6.370 1.00 1.51 O ATOM 810 CB TYR A 51 4.687 0.719 4.620 1.00 1.76 C ATOM 811 CG TYR A 51 4.431 2.126 4.127 1.00 1.54 C ATOM 812 CD1 TYR A 51 4.600 3.214 4.992 1.00 1.93 C ATOM 813 CD2 TYR A 51 4.011 2.338 2.808 1.00 2.01 C ATOM 814 CE1 TYR A 51 4.347 4.515 4.538 1.00 2.22 C ATOM 815 CE2 TYR A 51 3.761 3.638 2.354 1.00 2.28 C ATOM 816 CZ TYR A 51 3.928 4.729 3.219 1.00 2.18 C ATOM 817 OH TYR A 51 3.674 6.016 2.777 1.00 2.77 O ATOM 0 H TYR A 51 5.417 -1.438 5.346 1.00 1.36 H new ATOM 0 HA TYR A 51 6.434 0.409 3.339 1.00 1.46 H new ATOM 0 HB2 TYR A 51 4.032 0.020 4.100 1.00 1.76 H new ATOM 0 HB3 TYR A 51 4.449 0.650 5.681 1.00 1.76 H new ATOM 0 HD1 TYR A 51 4.925 3.050 6.009 1.00 1.93 H new ATOM 0 HD2 TYR A 51 3.880 1.499 2.141 1.00 2.01 H new ATOM 0 HE1 TYR A 51 4.475 5.354 5.206 1.00 2.22 H new ATOM 0 HE2 TYR A 51 3.439 3.801 1.336 1.00 2.28 H new ATOM 0 HH TYR A 51 4.294 6.241 2.053 1.00 2.77 H new ATOM 827 N LYS A 52 7.974 1.944 4.464 1.00 1.79 N ATOM 828 CA LYS A 52 8.917 2.879 5.152 1.00 1.97 C ATOM 829 C LYS A 52 8.131 4.075 5.716 1.00 1.79 C ATOM 830 O LYS A 52 7.258 4.594 5.049 1.00 1.93 O ATOM 831 CB LYS A 52 9.897 3.340 4.072 1.00 2.70 C ATOM 832 CG LYS A 52 10.745 2.154 3.614 1.00 3.42 C ATOM 833 CD LYS A 52 12.012 2.084 4.466 1.00 3.91 C ATOM 834 CE LYS A 52 12.914 0.959 3.957 1.00 4.50 C ATOM 835 NZ LYS A 52 14.143 1.051 4.792 1.00 5.01 N ATOM 0 H LYS A 52 8.077 1.894 3.450 1.00 1.79 H new ATOM 0 HA LYS A 52 9.438 2.407 5.984 1.00 1.97 H new ATOM 0 HB2 LYS A 52 9.352 3.759 3.226 1.00 2.70 H new ATOM 0 HB3 LYS A 52 10.538 4.131 4.461 1.00 2.70 H new ATOM 0 HG2 LYS A 52 10.178 1.228 3.708 1.00 3.42 H new ATOM 0 HG3 LYS A 52 11.006 2.263 2.561 1.00 3.42 H new ATOM 0 HD2 LYS A 52 12.543 3.035 4.425 1.00 3.91 H new ATOM 0 HD3 LYS A 52 11.751 1.910 5.510 1.00 3.91 H new ATOM 0 HE2 LYS A 52 12.434 -0.013 4.066 1.00 4.50 H new ATOM 0 HE3 LYS A 52 13.144 1.084 2.899 1.00 4.50 H new ATOM 0 HZ1 LYS A 52 14.814 0.311 4.504 1.00 5.01 H new ATOM 0 HZ2 LYS A 52 14.581 1.985 4.663 1.00 5.01 H new ATOM 0 HZ3 LYS A 52 13.893 0.922 5.793 1.00 5.01 H new ATOM 849 N PRO A 53 8.443 4.475 6.932 1.00 2.16 N ATOM 850 CA PRO A 53 7.722 5.604 7.556 1.00 2.66 C ATOM 851 C PRO A 53 8.390 6.945 7.226 1.00 2.84 C ATOM 852 O PRO A 53 9.422 6.999 6.585 1.00 3.45 O ATOM 853 CB PRO A 53 7.837 5.301 9.044 1.00 3.38 C ATOM 854 CG PRO A 53 9.070 4.455 9.199 1.00 3.44 C ATOM 855 CD PRO A 53 9.465 3.935 7.836 1.00 2.72 C ATOM 0 HA PRO A 53 6.694 5.695 7.206 1.00 2.66 H new ATOM 0 HB2 PRO A 53 7.919 6.220 9.624 1.00 3.38 H new ATOM 0 HB3 PRO A 53 6.954 4.774 9.404 1.00 3.38 H new ATOM 0 HG2 PRO A 53 9.881 5.042 9.631 1.00 3.44 H new ATOM 0 HG3 PRO A 53 8.878 3.626 9.880 1.00 3.44 H new ATOM 0 HD2 PRO A 53 10.463 4.272 7.555 1.00 2.72 H new ATOM 0 HD3 PRO A 53 9.479 2.845 7.815 1.00 2.72 H new ATOM 863 N GLY A 54 7.799 8.027 7.670 1.00 2.67 N ATOM 864 CA GLY A 54 8.375 9.379 7.404 1.00 2.91 C ATOM 865 C GLY A 54 8.239 9.754 5.928 1.00 2.78 C ATOM 866 O GLY A 54 9.040 10.505 5.404 1.00 3.07 O ATOM 0 H GLY A 54 6.934 8.030 8.210 1.00 2.67 H new ATOM 0 HA2 GLY A 54 7.867 10.122 8.019 1.00 2.91 H new ATOM 0 HA3 GLY A 54 9.427 9.393 7.691 1.00 2.91 H new ATOM 870 N ASN A 55 7.232 9.252 5.245 1.00 2.55 N ATOM 871 CA ASN A 55 7.050 9.595 3.790 1.00 2.74 C ATOM 872 C ASN A 55 8.335 9.272 3.005 1.00 2.67 C ATOM 873 O ASN A 55 9.309 8.838 3.590 1.00 2.81 O ATOM 874 CB ASN A 55 6.763 11.107 3.763 1.00 3.37 C ATOM 875 CG ASN A 55 5.294 11.353 3.411 1.00 3.63 C ATOM 876 OD1 ASN A 55 4.978 11.737 2.303 1.00 3.80 O ATOM 877 ND2 ASN A 55 4.378 11.147 4.317 1.00 4.09 N ATOM 0 H ASN A 55 6.529 8.621 5.630 1.00 2.55 H new ATOM 0 HA ASN A 55 6.244 9.024 3.330 1.00 2.74 H new ATOM 0 HB2 ASN A 55 6.992 11.547 4.734 1.00 3.37 H new ATOM 0 HB3 ASN A 55 7.408 11.595 3.032 1.00 3.37 H new ATOM 0 HD21 ASN A 55 3.396 11.308 4.095 1.00 4.09 H new ATOM 0 HD22 ASN A 55 4.644 10.824 5.247 1.00 4.09 H new ATOM 884 N PRO A 56 8.316 9.492 1.706 1.00 2.84 N ATOM 885 CA PRO A 56 9.527 9.210 0.896 1.00 3.03 C ATOM 886 C PRO A 56 10.627 10.232 1.226 1.00 3.34 C ATOM 887 O PRO A 56 10.330 11.353 1.587 1.00 4.10 O ATOM 888 CB PRO A 56 9.046 9.354 -0.547 1.00 3.64 C ATOM 889 CG PRO A 56 7.834 10.226 -0.473 1.00 3.89 C ATOM 890 CD PRO A 56 7.208 10.006 0.881 1.00 3.29 C ATOM 0 HA PRO A 56 9.957 8.227 1.087 1.00 3.03 H new ATOM 0 HB2 PRO A 56 9.816 9.802 -1.175 1.00 3.64 H new ATOM 0 HB3 PRO A 56 8.806 8.383 -0.981 1.00 3.64 H new ATOM 0 HG2 PRO A 56 8.105 11.273 -0.606 1.00 3.89 H new ATOM 0 HG3 PRO A 56 7.131 9.975 -1.267 1.00 3.89 H new ATOM 0 HD2 PRO A 56 6.803 10.932 1.289 1.00 3.29 H new ATOM 0 HD3 PRO A 56 6.385 9.293 0.829 1.00 3.29 H new ATOM 898 N PRO A 57 11.871 9.816 1.106 1.00 3.04 N ATOM 899 CA PRO A 57 12.999 10.730 1.416 1.00 3.64 C ATOM 900 C PRO A 57 13.095 11.845 0.371 1.00 4.29 C ATOM 901 O PRO A 57 12.572 11.660 -0.715 1.00 4.82 O ATOM 902 CB PRO A 57 14.226 9.823 1.362 1.00 3.43 C ATOM 903 CG PRO A 57 13.824 8.695 0.471 1.00 2.93 C ATOM 904 CD PRO A 57 12.348 8.490 0.680 1.00 2.55 C ATOM 905 OXT PRO A 57 13.690 12.866 0.676 1.00 4.61 O ATOM 0 HA PRO A 57 12.888 11.230 2.378 1.00 3.64 H new ATOM 0 HB2 PRO A 57 15.092 10.352 0.965 1.00 3.43 H new ATOM 0 HB3 PRO A 57 14.498 9.466 2.355 1.00 3.43 H new ATOM 0 HG2 PRO A 57 14.039 8.929 -0.572 1.00 2.93 H new ATOM 0 HG3 PRO A 57 14.380 7.790 0.716 1.00 2.93 H new ATOM 0 HD2 PRO A 57 11.855 8.162 -0.235 1.00 2.55 H new ATOM 0 HD3 PRO A 57 12.152 7.731 1.437 1.00 2.55 H new TER 913 PRO A 57