USER MOD reduce.3.24.130724 H: found=0, std=0, add=425, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 422 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 GLN : amide:sc= 0.00366 X(o=-0.28,f=-0.51) USER MOD Set 1.2: A 50 HIS : no HE2:sc= -0.283 K(o=-0.28,f=-0.99) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 HIS :FLIP no HE2:sc= -0.194 F(o=-0.75,f=-0.19) USER MOD Single : A 12 SER OG : rot 180:sc=-0.00273 USER MOD Single : A 13 HIS : no HD1:sc= -0.0807 X(o=-0.081,f=-0.33) USER MOD Single : A 16 HIS : no HD1:sc= -0.153 X(o=-0.15,f=-0.34) USER MOD Single : A 17 SER OG : rot -98:sc= 1.27 USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.279 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -0.0928 X(o=-0.093,f=-0.51) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 180:sc= 0.0673 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 33 N ALA A 3 -3.718 -5.177 -3.620 1.00 64.25 N ATOM 34 CA ALA A 3 -2.546 -4.483 -4.143 1.00 31.33 C ATOM 35 C ALA A 3 -2.814 -3.932 -5.539 1.00 23.32 C ATOM 36 O ALA A 3 -1.905 -3.835 -6.364 1.00 25.12 O ATOM 37 CB ALA A 3 -1.345 -5.416 -4.162 1.00 61.53 C ATOM 0 HA ALA A 3 -2.327 -3.642 -3.485 1.00 31.33 H new ATOM 0 HB1 ALA A 3 -0.478 -4.885 -4.555 1.00 61.53 H new ATOM 0 HB2 ALA A 3 -1.133 -5.757 -3.149 1.00 61.53 H new ATOM 0 HB3 ALA A 3 -1.562 -6.275 -4.796 1.00 61.53 H new ATOM 43 N CYS A 4 -4.066 -3.570 -5.798 1.00 53.13 N ATOM 44 CA CYS A 4 -4.453 -3.029 -7.095 1.00 52.33 C ATOM 45 C CYS A 4 -5.197 -1.707 -6.932 1.00 70.01 C ATOM 46 O CYS A 4 -5.705 -1.395 -5.855 1.00 73.21 O ATOM 47 CB CYS A 4 -5.331 -4.031 -7.848 1.00 32.33 C ATOM 48 SG CYS A 4 -4.431 -5.030 -9.077 1.00 22.35 S ATOM 0 H CYS A 4 -4.830 -3.642 -5.126 1.00 53.13 H new ATOM 0 HA CYS A 4 -3.545 -2.847 -7.670 1.00 52.33 H new ATOM 0 HB2 CYS A 4 -5.802 -4.699 -7.127 1.00 32.33 H new ATOM 0 HB3 CYS A 4 -6.132 -3.490 -8.352 1.00 32.33 H new ATOM 53 N THR A 5 -5.259 -0.932 -8.011 1.00 60.13 N ATOM 54 CA THR A 5 -5.939 0.357 -7.988 1.00 64.22 C ATOM 55 C THR A 5 -7.181 0.339 -8.871 1.00 53.22 C ATOM 56 O THR A 5 -7.180 0.836 -9.997 1.00 44.11 O ATOM 57 CB THR A 5 -5.008 1.493 -8.456 1.00 11.31 C ATOM 58 OG1 THR A 5 -3.866 1.574 -7.597 1.00 22.42 O ATOM 59 CG2 THR A 5 -5.741 2.825 -8.461 1.00 64.43 C ATOM 0 H THR A 5 -4.846 -1.175 -8.912 1.00 60.13 H new ATOM 0 HA THR A 5 -6.233 0.540 -6.954 1.00 64.22 H new ATOM 0 HB THR A 5 -4.683 1.272 -9.473 1.00 11.31 H new ATOM 0 HG1 THR A 5 -3.278 2.297 -7.901 1.00 22.42 H new ATOM 0 HG21 THR A 5 -5.064 3.612 -8.795 1.00 64.43 H new ATOM 0 HG22 THR A 5 -6.593 2.769 -9.138 1.00 64.43 H new ATOM 0 HG23 THR A 5 -6.092 3.051 -7.454 1.00 64.43 H new ATOM 67 N PRO A 6 -8.270 -0.248 -8.351 1.00 54.44 N ATOM 68 CA PRO A 6 -9.540 -0.345 -9.075 1.00 32.01 C ATOM 69 C PRO A 6 -10.224 1.010 -9.230 1.00 63.21 C ATOM 70 O PRO A 6 -9.628 2.052 -8.954 1.00 63.10 O ATOM 71 CB PRO A 6 -10.381 -1.272 -8.194 1.00 55.40 C ATOM 72 CG PRO A 6 -9.814 -1.111 -6.826 1.00 74.41 C ATOM 73 CD PRO A 6 -8.344 -0.863 -7.014 1.00 62.15 C ATOM 0 HA PRO A 6 -9.402 -0.711 -10.092 1.00 32.01 H new ATOM 0 HB2 PRO A 6 -11.435 -0.995 -8.221 1.00 55.40 H new ATOM 0 HB3 PRO A 6 -10.314 -2.306 -8.531 1.00 55.40 H new ATOM 0 HG2 PRO A 6 -10.286 -0.279 -6.303 1.00 74.41 H new ATOM 0 HG3 PRO A 6 -9.985 -2.004 -6.225 1.00 74.41 H new ATOM 0 HD2 PRO A 6 -7.947 -0.201 -6.245 1.00 62.15 H new ATOM 0 HD3 PRO A 6 -7.771 -1.789 -6.965 1.00 62.15 H new ATOM 81 N LEU A 7 -11.477 0.988 -9.670 1.00 22.22 N ATOM 82 CA LEU A 7 -12.242 2.214 -9.860 1.00 75.40 C ATOM 83 C LEU A 7 -12.339 3.004 -8.558 1.00 30.53 C ATOM 84 O LEU A 7 -12.326 2.429 -7.469 1.00 55.12 O ATOM 85 CB LEU A 7 -13.645 1.889 -10.378 1.00 3.31 C ATOM 86 CG LEU A 7 -14.678 3.011 -10.269 1.00 43.32 C ATOM 87 CD1 LEU A 7 -14.313 4.164 -11.191 1.00 12.44 C ATOM 88 CD2 LEU A 7 -16.070 2.488 -10.590 1.00 1.31 C ATOM 0 H LEU A 7 -11.985 0.134 -9.902 1.00 22.22 H new ATOM 0 HA LEU A 7 -11.722 2.826 -10.597 1.00 75.40 H new ATOM 0 HB2 LEU A 7 -13.565 1.597 -11.425 1.00 3.31 H new ATOM 0 HB3 LEU A 7 -14.020 1.023 -9.833 1.00 3.31 H new ATOM 0 HG LEU A 7 -14.679 3.380 -9.243 1.00 43.32 H new ATOM 0 HD11 LEU A 7 -15.059 4.953 -11.100 1.00 12.44 H new ATOM 0 HD12 LEU A 7 -13.335 4.556 -10.913 1.00 12.44 H new ATOM 0 HD13 LEU A 7 -14.283 3.810 -12.222 1.00 12.44 H new ATOM 0 HD21 LEU A 7 -16.792 3.300 -10.507 1.00 1.31 H new ATOM 0 HD22 LEU A 7 -16.085 2.092 -11.605 1.00 1.31 H new ATOM 0 HD23 LEU A 7 -16.332 1.697 -9.888 1.00 1.31 H new ATOM 100 N LEU A 8 -12.439 4.322 -8.678 1.00 51.05 N ATOM 101 CA LEU A 8 -12.541 5.191 -7.510 1.00 40.14 C ATOM 102 C LEU A 8 -11.320 5.037 -6.609 1.00 4.43 C ATOM 103 O LEU A 8 -11.439 4.648 -5.447 1.00 30.13 O ATOM 104 CB LEU A 8 -13.814 4.873 -6.722 1.00 72.31 C ATOM 105 CG LEU A 8 -15.113 5.449 -7.286 1.00 12.42 C ATOM 106 CD1 LEU A 8 -16.297 5.033 -6.427 1.00 45.40 C ATOM 107 CD2 LEU A 8 -15.028 6.964 -7.383 1.00 63.03 C ATOM 0 H LEU A 8 -12.452 4.813 -9.572 1.00 51.05 H new ATOM 0 HA LEU A 8 -12.585 6.223 -7.858 1.00 40.14 H new ATOM 0 HB2 LEU A 8 -13.917 3.790 -6.659 1.00 72.31 H new ATOM 0 HB3 LEU A 8 -13.689 5.241 -5.704 1.00 72.31 H new ATOM 0 HG LEU A 8 -15.260 5.050 -8.290 1.00 12.42 H new ATOM 0 HD11 LEU A 8 -17.213 5.452 -6.843 1.00 45.40 H new ATOM 0 HD12 LEU A 8 -16.370 3.946 -6.410 1.00 45.40 H new ATOM 0 HD13 LEU A 8 -16.157 5.403 -5.411 1.00 45.40 H new ATOM 0 HD21 LEU A 8 -15.962 7.356 -7.787 1.00 63.03 H new ATOM 0 HD22 LEU A 8 -14.857 7.383 -6.391 1.00 63.03 H new ATOM 0 HD23 LEU A 8 -14.204 7.241 -8.041 1.00 63.03 H new ATOM 119 N HIS A 9 -10.148 5.349 -7.152 1.00 61.34 N ATOM 120 CA HIS A 9 -8.904 5.249 -6.396 1.00 23.40 C ATOM 121 C HIS A 9 -7.935 6.358 -6.794 1.00 11.43 C ATOM 122 O HIS A 9 -8.145 7.050 -7.790 1.00 10.21 O ATOM 123 CB HIS A 9 -8.254 3.883 -6.622 1.00 2.14 C ATOM 124 CG HIS A 9 -8.624 2.865 -5.587 1.00 10.32 C ATOM 125 ND1 HIS A 9 -9.814 2.284 -5.302 1.00 41.23 N flip ATOM 126 CD2 HIS A 9 -7.716 2.331 -4.698 1.00 41.42 C flip ATOM 127 CE1 HIS A 9 -9.603 1.419 -4.257 1.00 33.32 C flip ATOM 128 NE2 HIS A 9 -8.330 1.465 -3.911 1.00 43.32 N flip ATOM 0 H HIS A 9 -10.033 5.673 -8.112 1.00 61.34 H new ATOM 0 HA HIS A 9 -9.141 5.360 -5.338 1.00 23.40 H new ATOM 0 HB2 HIS A 9 -8.542 3.511 -7.605 1.00 2.14 H new ATOM 0 HB3 HIS A 9 -7.171 4.002 -6.631 1.00 2.14 H new ATOM 0 HD1 HIS A 9 -10.701 2.457 -5.775 1.00 41.23 H new ATOM 0 HD2 HIS A 9 -6.666 2.581 -4.652 1.00 41.42 H new ATOM 0 HE1 HIS A 9 -10.357 0.801 -3.793 1.00 33.32 H new ATOM 136 N ASP A 10 -6.876 6.520 -6.009 1.00 21.22 N ATOM 137 CA ASP A 10 -5.875 7.545 -6.280 1.00 11.11 C ATOM 138 C ASP A 10 -4.943 7.112 -7.407 1.00 23.51 C ATOM 139 O ASP A 10 -4.251 6.098 -7.299 1.00 40.04 O ATOM 140 CB ASP A 10 -5.064 7.843 -5.017 1.00 43.23 C ATOM 141 CG ASP A 10 -3.965 8.857 -5.260 1.00 63.15 C ATOM 142 OD1 ASP A 10 -4.286 9.996 -5.661 1.00 64.55 O1- ATOM 143 OD2 ASP A 10 -2.782 8.514 -5.050 1.00 1.34 O ATOM 0 H ASP A 10 -6.688 5.955 -5.181 1.00 21.22 H new ATOM 0 HA ASP A 10 -6.395 8.451 -6.591 1.00 11.11 H new ATOM 0 HB2 ASP A 10 -5.732 8.215 -4.240 1.00 43.23 H new ATOM 0 HB3 ASP A 10 -4.625 6.918 -4.644 1.00 43.23 H new ATOM 148 N CYS A 11 -4.929 7.884 -8.488 1.00 14.53 N ATOM 149 CA CYS A 11 -4.084 7.579 -9.635 1.00 71.42 C ATOM 150 C CYS A 11 -3.282 8.805 -10.061 1.00 22.31 C ATOM 151 O CYS A 11 -2.551 8.768 -11.051 1.00 13.31 O ATOM 152 CB CYS A 11 -4.937 7.083 -10.805 1.00 21.42 C ATOM 153 SG CYS A 11 -5.978 8.371 -11.566 1.00 44.44 S ATOM 0 H CYS A 11 -5.494 8.726 -8.593 1.00 14.53 H new ATOM 0 HA CYS A 11 -3.387 6.794 -9.343 1.00 71.42 H new ATOM 0 HB2 CYS A 11 -4.280 6.664 -11.568 1.00 21.42 H new ATOM 0 HB3 CYS A 11 -5.577 6.273 -10.456 1.00 21.42 H new ATOM 158 N SER A 12 -3.424 9.890 -9.306 1.00 11.31 N ATOM 159 CA SER A 12 -2.714 11.128 -9.605 1.00 72.32 C ATOM 160 C SER A 12 -1.209 10.889 -9.677 1.00 5.00 C ATOM 161 O SER A 12 -0.519 11.451 -10.528 1.00 64.15 O ATOM 162 CB SER A 12 -3.024 12.187 -8.545 1.00 3.54 C ATOM 163 OG SER A 12 -1.908 12.403 -7.698 1.00 62.32 O ATOM 0 H SER A 12 -4.024 9.937 -8.483 1.00 11.31 H new ATOM 0 HA SER A 12 -3.053 11.486 -10.577 1.00 72.32 H new ATOM 0 HB2 SER A 12 -3.302 13.122 -9.031 1.00 3.54 H new ATOM 0 HB3 SER A 12 -3.880 11.870 -7.950 1.00 3.54 H new ATOM 0 HG SER A 12 -2.131 13.085 -7.031 1.00 62.32 H new ATOM 169 N HIS A 13 -0.706 10.050 -8.777 1.00 4.34 N ATOM 170 CA HIS A 13 0.717 9.734 -8.737 1.00 2.24 C ATOM 171 C HIS A 13 1.070 8.680 -9.782 1.00 12.33 C ATOM 172 O HIS A 13 2.240 8.473 -10.099 1.00 1.15 O ATOM 173 CB HIS A 13 1.113 9.242 -7.345 1.00 32.34 C ATOM 174 CG HIS A 13 1.205 10.337 -6.327 1.00 52.22 C ATOM 175 ND1 HIS A 13 1.672 11.601 -6.619 1.00 71.50 N ATOM 176 CD2 HIS A 13 0.884 10.352 -5.012 1.00 15.22 C ATOM 177 CE1 HIS A 13 1.637 12.345 -5.529 1.00 13.24 C ATOM 178 NE2 HIS A 13 1.162 11.610 -4.539 1.00 13.43 N ATOM 0 H HIS A 13 -1.263 9.577 -8.066 1.00 4.34 H new ATOM 0 HA HIS A 13 1.272 10.644 -8.964 1.00 2.24 H new ATOM 0 HB2 HIS A 13 0.385 8.504 -7.008 1.00 32.34 H new ATOM 0 HB3 HIS A 13 2.075 8.734 -7.408 1.00 32.34 H new ATOM 0 HD2 HIS A 13 0.484 9.527 -4.441 1.00 15.22 H new ATOM 0 HE1 HIS A 13 1.944 13.378 -5.459 1.00 13.24 H new ATOM 0 HE2 HIS A 13 1.024 11.926 -3.579 1.00 13.43 H new ATOM 186 N ASP A 14 0.048 8.016 -10.312 1.00 31.12 N ATOM 187 CA ASP A 14 0.250 6.983 -11.321 1.00 53.21 C ATOM 188 C ASP A 14 -1.020 6.766 -12.139 1.00 3.22 C ATOM 189 O ASP A 14 -2.030 6.291 -11.619 1.00 63.53 O ATOM 190 CB ASP A 14 0.676 5.671 -10.661 1.00 55.50 C ATOM 191 CG ASP A 14 2.134 5.680 -10.244 1.00 14.23 C ATOM 192 OD1 ASP A 14 2.994 5.347 -11.086 1.00 73.35 O ATOM 193 OD2 ASP A 14 2.415 6.021 -9.076 1.00 75.23 O1- ATOM 0 H ASP A 14 -0.927 8.175 -10.060 1.00 31.12 H new ATOM 0 HA ASP A 14 1.041 7.316 -11.993 1.00 53.21 H new ATOM 0 HB2 ASP A 14 0.052 5.488 -9.786 1.00 55.50 H new ATOM 0 HB3 ASP A 14 0.504 4.847 -11.353 1.00 55.50 H new ATOM 198 N ARG A 15 -0.962 7.118 -13.419 1.00 64.03 N ATOM 199 CA ARG A 15 -2.108 6.964 -14.307 1.00 4.32 C ATOM 200 C ARG A 15 -2.172 5.548 -14.871 1.00 4.41 C ATOM 201 O ARG A 15 -3.218 5.105 -15.349 1.00 43.02 O ATOM 202 CB ARG A 15 -2.034 7.977 -15.451 1.00 74.20 C ATOM 203 CG ARG A 15 -1.815 9.407 -14.984 1.00 72.23 C ATOM 204 CD ARG A 15 -1.454 10.322 -16.143 1.00 3.00 C ATOM 205 NE ARG A 15 -2.510 11.289 -16.428 1.00 2.51 N ATOM 206 CZ ARG A 15 -2.318 12.402 -17.127 1.00 10.11 C ATOM 207 NH1 ARG A 15 -1.118 12.686 -17.613 1.00 41.30 N1+ ATOM 208 NH2 ARG A 15 -3.330 13.233 -17.345 1.00 12.33 N ATOM 0 H ARG A 15 -0.133 7.512 -13.865 1.00 64.03 H new ATOM 0 HA ARG A 15 -3.012 7.147 -13.727 1.00 4.32 H new ATOM 0 HB2 ARG A 15 -1.224 7.695 -16.123 1.00 74.20 H new ATOM 0 HB3 ARG A 15 -2.958 7.929 -16.028 1.00 74.20 H new ATOM 0 HG2 ARG A 15 -2.718 9.774 -14.497 1.00 72.23 H new ATOM 0 HG3 ARG A 15 -1.019 9.430 -14.239 1.00 72.23 H new ATOM 0 HD2 ARG A 15 -0.530 10.852 -15.912 1.00 3.00 H new ATOM 0 HD3 ARG A 15 -1.263 9.722 -17.032 1.00 3.00 H new ATOM 0 HE ARG A 15 -3.446 11.100 -16.071 1.00 2.51 H new ATOM 0 HH11 ARG A 15 -0.338 12.049 -17.451 1.00 41.30 H new ATOM 0 HH12 ARG A 15 -0.974 13.542 -18.149 1.00 41.30 H new ATOM 0 HH21 ARG A 15 -4.256 13.017 -16.976 1.00 12.33 H new ATOM 0 HH22 ARG A 15 -3.182 14.087 -17.882 1.00 12.33 H new ATOM 222 N HIS A 16 -1.047 4.841 -14.812 1.00 60.52 N ATOM 223 CA HIS A 16 -0.976 3.475 -15.318 1.00 71.22 C ATOM 224 C HIS A 16 -0.897 2.474 -14.168 1.00 51.21 C ATOM 225 O HIS A 16 -0.392 1.364 -14.333 1.00 53.24 O ATOM 226 CB HIS A 16 0.236 3.311 -16.236 1.00 2.14 C ATOM 227 CG HIS A 16 -0.048 3.643 -17.668 1.00 60.33 C ATOM 228 ND1 HIS A 16 -1.181 3.217 -18.328 1.00 63.05 N ATOM 229 CD2 HIS A 16 0.660 4.366 -18.567 1.00 10.22 C ATOM 230 CE1 HIS A 16 -1.156 3.662 -19.572 1.00 13.22 C ATOM 231 NE2 HIS A 16 -0.050 4.363 -19.741 1.00 11.21 N ATOM 0 H HIS A 16 -0.173 5.191 -14.419 1.00 60.52 H new ATOM 0 HA HIS A 16 -1.884 3.277 -15.888 1.00 71.22 H new ATOM 0 HB2 HIS A 16 1.043 3.950 -15.877 1.00 2.14 H new ATOM 0 HB3 HIS A 16 0.592 2.283 -16.174 1.00 2.14 H new ATOM 0 HD2 HIS A 16 1.607 4.854 -18.393 1.00 10.22 H new ATOM 0 HE1 HIS A 16 -1.912 3.483 -20.323 1.00 13.22 H new ATOM 0 HE2 HIS A 16 0.231 4.827 -20.605 1.00 11.21 H new ATOM 239 N SER A 17 -1.400 2.875 -13.005 1.00 52.33 N ATOM 240 CA SER A 17 -1.382 2.016 -11.828 1.00 12.24 C ATOM 241 C SER A 17 -2.613 1.114 -11.795 1.00 10.50 C ATOM 242 O SER A 17 -2.536 -0.047 -11.390 1.00 72.04 O ATOM 243 CB SER A 17 -1.322 2.861 -10.553 1.00 1.43 C ATOM 244 OG SER A 17 -2.264 3.918 -10.598 1.00 40.44 O ATOM 0 H SER A 17 -1.825 3.790 -12.853 1.00 52.33 H new ATOM 0 HA SER A 17 -0.493 1.388 -11.881 1.00 12.24 H new ATOM 0 HB2 SER A 17 -1.519 2.231 -9.686 1.00 1.43 H new ATOM 0 HB3 SER A 17 -0.319 3.269 -10.430 1.00 1.43 H new ATOM 0 HG SER A 17 -1.816 4.744 -10.876 1.00 40.44 H new ATOM 250 N CYS A 18 -3.748 1.656 -12.224 1.00 11.54 N ATOM 251 CA CYS A 18 -4.996 0.903 -12.244 1.00 21.42 C ATOM 252 C CYS A 18 -4.818 -0.425 -12.974 1.00 75.02 C ATOM 253 O CYS A 18 -4.267 -0.472 -14.074 1.00 62.43 O ATOM 254 CB CYS A 18 -6.099 1.723 -12.916 1.00 4.54 C ATOM 255 SG CYS A 18 -6.641 3.171 -11.952 1.00 3.52 S ATOM 0 H CYS A 18 -3.829 2.615 -12.563 1.00 11.54 H new ATOM 0 HA CYS A 18 -5.283 0.695 -11.213 1.00 21.42 H new ATOM 0 HB2 CYS A 18 -5.744 2.060 -13.890 1.00 4.54 H new ATOM 0 HB3 CYS A 18 -6.959 1.077 -13.096 1.00 4.54 H new ATOM 260 N CYS A 19 -5.287 -1.502 -12.354 1.00 14.01 N ATOM 261 CA CYS A 19 -5.180 -2.832 -12.943 1.00 14.12 C ATOM 262 C CYS A 19 -6.270 -3.052 -13.989 1.00 4.11 C ATOM 263 O CYS A 19 -7.303 -2.382 -13.974 1.00 63.21 O ATOM 264 CB CYS A 19 -5.278 -3.904 -11.855 1.00 64.14 C ATOM 265 SG CYS A 19 -4.036 -3.735 -10.533 1.00 44.12 S ATOM 0 H CYS A 19 -5.745 -1.480 -11.443 1.00 14.01 H new ATOM 0 HA CYS A 19 -4.209 -2.909 -13.433 1.00 14.12 H new ATOM 0 HB2 CYS A 19 -6.273 -3.867 -11.411 1.00 64.14 H new ATOM 0 HB3 CYS A 19 -5.171 -4.886 -12.316 1.00 64.14 H new ATOM 270 N ARG A 20 -6.031 -3.995 -14.893 1.00 63.15 N ATOM 271 CA ARG A 20 -6.990 -4.304 -15.947 1.00 50.20 C ATOM 272 C ARG A 20 -8.326 -4.740 -15.354 1.00 71.41 C ATOM 273 O ARG A 20 -8.444 -4.949 -14.148 1.00 52.45 O ATOM 274 CB ARG A 20 -6.441 -5.402 -16.860 1.00 51.04 C ATOM 275 CG ARG A 20 -6.552 -6.798 -16.268 1.00 31.45 C ATOM 276 CD ARG A 20 -5.719 -7.801 -17.050 1.00 23.13 C ATOM 277 NE ARG A 20 -6.535 -8.593 -17.968 1.00 3.25 N ATOM 278 CZ ARG A 20 -6.047 -9.559 -18.737 1.00 61.34 C ATOM 279 NH1 ARG A 20 -4.755 -9.853 -18.700 1.00 2.35 N1+ ATOM 280 NH2 ARG A 20 -6.853 -10.234 -19.547 1.00 71.55 N ATOM 0 H ARG A 20 -5.181 -4.559 -14.917 1.00 63.15 H new ATOM 0 HA ARG A 20 -7.151 -3.400 -16.535 1.00 50.20 H new ATOM 0 HB2 ARG A 20 -6.977 -5.375 -17.809 1.00 51.04 H new ATOM 0 HB3 ARG A 20 -5.394 -5.191 -17.079 1.00 51.04 H new ATOM 0 HG2 ARG A 20 -6.223 -6.781 -15.229 1.00 31.45 H new ATOM 0 HG3 ARG A 20 -7.596 -7.112 -16.267 1.00 31.45 H new ATOM 0 HD2 ARG A 20 -4.949 -7.273 -17.613 1.00 23.13 H new ATOM 0 HD3 ARG A 20 -5.206 -8.466 -16.355 1.00 23.13 H new ATOM 0 HE ARG A 20 -7.534 -8.393 -18.021 1.00 3.25 H new ATOM 0 HH11 ARG A 20 -4.132 -9.336 -18.079 1.00 2.35 H new ATOM 0 HH12 ARG A 20 -4.384 -10.596 -19.292 1.00 2.35 H new ATOM 0 HH21 ARG A 20 -7.848 -10.011 -19.579 1.00 71.55 H new ATOM 0 HH22 ARG A 20 -6.478 -10.976 -20.138 1.00 71.55 H new ATOM 294 N GLY A 21 -9.332 -4.877 -16.214 1.00 41.01 N ATOM 295 CA GLY A 21 -10.647 -5.287 -15.756 1.00 33.54 C ATOM 296 C GLY A 21 -11.037 -6.660 -16.269 1.00 54.45 C ATOM 297 O GLY A 21 -10.174 -7.483 -16.576 1.00 2.41 O ATOM 0 H GLY A 21 -9.260 -4.712 -17.218 1.00 41.01 H new ATOM 0 HA2 GLY A 21 -10.664 -5.291 -14.666 1.00 33.54 H new ATOM 0 HA3 GLY A 21 -11.387 -4.556 -16.083 1.00 33.54 H new ATOM 301 N ASP A 22 -12.338 -6.909 -16.359 1.00 31.42 N ATOM 302 CA ASP A 22 -12.840 -8.191 -16.836 1.00 23.42 C ATOM 303 C ASP A 22 -12.787 -8.264 -18.359 1.00 70.11 C ATOM 304 O ASP A 22 -12.545 -9.325 -18.931 1.00 13.32 O ATOM 305 CB ASP A 22 -14.275 -8.414 -16.353 1.00 13.43 C ATOM 306 CG ASP A 22 -14.536 -9.854 -15.958 1.00 20.31 C ATOM 307 OD1 ASP A 22 -13.812 -10.744 -16.451 1.00 73.41 O1- ATOM 308 OD2 ASP A 22 -15.464 -10.091 -15.157 1.00 24.30 O ATOM 0 H ASP A 22 -13.065 -6.239 -16.108 1.00 31.42 H new ATOM 0 HA ASP A 22 -12.202 -8.976 -16.430 1.00 23.42 H new ATOM 0 HB2 ASP A 22 -14.473 -7.765 -15.500 1.00 13.43 H new ATOM 0 HB3 ASP A 22 -14.970 -8.125 -17.142 1.00 13.43 H new ATOM 313 N MET A 23 -13.015 -7.126 -19.008 1.00 4.40 N ATOM 314 CA MET A 23 -12.993 -7.061 -20.465 1.00 32.14 C ATOM 315 C MET A 23 -11.930 -6.080 -20.949 1.00 54.14 C ATOM 316 O MET A 23 -11.141 -6.395 -21.840 1.00 73.11 O ATOM 317 CB MET A 23 -14.365 -6.647 -21.000 1.00 54.31 C ATOM 318 CG MET A 23 -15.465 -7.650 -20.690 1.00 64.25 C ATOM 319 SD MET A 23 -16.222 -8.332 -22.179 1.00 32.43 S ATOM 320 CE MET A 23 -17.393 -9.484 -21.465 1.00 53.13 C ATOM 0 H MET A 23 -13.217 -6.238 -18.549 1.00 4.40 H new ATOM 0 HA MET A 23 -12.748 -8.053 -20.844 1.00 32.14 H new ATOM 0 HB2 MET A 23 -14.635 -5.680 -20.575 1.00 54.31 H new ATOM 0 HB3 MET A 23 -14.300 -6.513 -22.080 1.00 54.31 H new ATOM 0 HG2 MET A 23 -15.053 -8.462 -20.092 1.00 64.25 H new ATOM 0 HG3 MET A 23 -16.232 -7.167 -20.085 1.00 64.25 H new ATOM 0 HE1 MET A 23 -17.941 -9.987 -22.262 1.00 53.13 H new ATOM 0 HE2 MET A 23 -16.858 -10.224 -20.869 1.00 53.13 H new ATOM 0 HE3 MET A 23 -18.093 -8.943 -20.828 1.00 53.13 H new ATOM 330 N PHE A 24 -11.913 -4.891 -20.355 1.00 73.42 N ATOM 331 CA PHE A 24 -10.948 -3.864 -20.728 1.00 60.33 C ATOM 332 C PHE A 24 -10.285 -3.267 -19.489 1.00 14.43 C ATOM 333 O PHE A 24 -10.780 -3.417 -18.372 1.00 5.13 O ATOM 334 CB PHE A 24 -11.631 -2.760 -21.537 1.00 63.35 C ATOM 335 CG PHE A 24 -12.406 -3.273 -22.715 1.00 55.20 C ATOM 336 CD1 PHE A 24 -13.704 -3.733 -22.561 1.00 62.11 C ATOM 337 CD2 PHE A 24 -11.837 -3.296 -23.979 1.00 75.10 C ATOM 338 CE1 PHE A 24 -14.420 -4.206 -23.645 1.00 2.04 C ATOM 339 CE2 PHE A 24 -12.548 -3.768 -25.066 1.00 74.42 C ATOM 340 CZ PHE A 24 -13.842 -4.223 -24.899 1.00 20.41 C ATOM 0 H PHE A 24 -12.557 -4.615 -19.613 1.00 73.42 H new ATOM 0 HA PHE A 24 -10.178 -4.330 -21.343 1.00 60.33 H new ATOM 0 HB2 PHE A 24 -12.304 -2.205 -20.883 1.00 63.35 H new ATOM 0 HB3 PHE A 24 -10.875 -2.057 -21.888 1.00 63.35 H new ATOM 0 HD1 PHE A 24 -14.162 -3.722 -21.583 1.00 62.11 H new ATOM 0 HD2 PHE A 24 -10.826 -2.941 -24.116 1.00 75.10 H new ATOM 0 HE1 PHE A 24 -15.431 -4.562 -23.511 1.00 2.04 H new ATOM 0 HE2 PHE A 24 -12.093 -3.781 -26.045 1.00 74.42 H new ATOM 0 HZ PHE A 24 -14.400 -4.591 -25.747 1.00 20.41 H new ATOM 350 N LYS A 25 -9.160 -2.589 -19.696 1.00 74.21 N ATOM 351 CA LYS A 25 -8.428 -1.968 -18.599 1.00 65.24 C ATOM 352 C LYS A 25 -9.010 -0.599 -18.262 1.00 1.04 C ATOM 353 O LYS A 25 -9.471 0.124 -19.145 1.00 73.41 O ATOM 354 CB LYS A 25 -6.947 -1.830 -18.960 1.00 31.12 C ATOM 355 CG LYS A 25 -6.168 -0.947 -18.001 1.00 52.44 C ATOM 356 CD LYS A 25 -4.737 -1.430 -17.835 1.00 73.13 C ATOM 357 CE LYS A 25 -3.843 -0.920 -18.955 1.00 24.02 C ATOM 358 NZ LYS A 25 -2.809 -1.920 -19.338 1.00 44.14 N1+ ATOM 0 H LYS A 25 -8.736 -2.456 -20.614 1.00 74.21 H new ATOM 0 HA LYS A 25 -8.524 -2.609 -17.723 1.00 65.24 H new ATOM 0 HB2 LYS A 25 -6.492 -2.821 -18.980 1.00 31.12 H new ATOM 0 HB3 LYS A 25 -6.863 -1.421 -19.967 1.00 31.12 H new ATOM 0 HG2 LYS A 25 -6.166 0.079 -18.370 1.00 52.44 H new ATOM 0 HG3 LYS A 25 -6.664 -0.936 -17.031 1.00 52.44 H new ATOM 0 HD2 LYS A 25 -4.347 -1.093 -16.875 1.00 73.13 H new ATOM 0 HD3 LYS A 25 -4.719 -2.520 -17.821 1.00 73.13 H new ATOM 0 HE2 LYS A 25 -4.453 -0.677 -19.825 1.00 24.02 H new ATOM 0 HE3 LYS A 25 -3.356 0.003 -18.640 1.00 24.02 H new ATOM 0 HZ1 LYS A 25 -2.220 -1.535 -20.104 1.00 44.14 H new ATOM 0 HZ2 LYS A 25 -2.210 -2.133 -18.515 1.00 44.14 H new ATOM 0 HZ3 LYS A 25 -3.273 -2.792 -19.663 1.00 44.14 H new ATOM 372 N TYR A 26 -8.986 -0.249 -16.981 1.00 61.11 N ATOM 373 CA TYR A 26 -9.512 1.033 -16.528 1.00 1.42 C ATOM 374 C TYR A 26 -8.593 2.177 -16.945 1.00 20.54 C ATOM 375 O TYR A 26 -7.448 1.956 -17.340 1.00 22.54 O ATOM 376 CB TYR A 26 -9.683 1.029 -15.008 1.00 34.15 C ATOM 377 CG TYR A 26 -10.537 -0.109 -14.497 1.00 3.15 C ATOM 378 CD1 TYR A 26 -11.755 -0.411 -15.093 1.00 32.24 C ATOM 379 CD2 TYR A 26 -10.126 -0.882 -13.418 1.00 74.21 C ATOM 380 CE1 TYR A 26 -12.539 -1.450 -14.629 1.00 53.20 C ATOM 381 CE2 TYR A 26 -10.902 -1.924 -12.948 1.00 54.22 C ATOM 382 CZ TYR A 26 -12.108 -2.204 -13.557 1.00 53.14 C ATOM 383 OH TYR A 26 -12.885 -3.240 -13.091 1.00 70.51 O ATOM 0 H TYR A 26 -8.608 -0.836 -16.237 1.00 61.11 H new ATOM 0 HA TYR A 26 -10.485 1.184 -16.996 1.00 1.42 H new ATOM 0 HB2 TYR A 26 -8.700 0.973 -14.541 1.00 34.15 H new ATOM 0 HB3 TYR A 26 -10.129 1.974 -14.699 1.00 34.15 H new ATOM 0 HD1 TYR A 26 -12.095 0.176 -15.933 1.00 32.24 H new ATOM 0 HD2 TYR A 26 -9.183 -0.664 -12.938 1.00 74.21 H new ATOM 0 HE1 TYR A 26 -13.484 -1.671 -15.103 1.00 53.20 H new ATOM 0 HE2 TYR A 26 -10.567 -2.516 -12.109 1.00 54.22 H new ATOM 0 HH TYR A 26 -12.437 -3.670 -12.333 1.00 70.51 H new ATOM 393 N VAL A 27 -9.103 3.400 -16.853 1.00 52.44 N ATOM 394 CA VAL A 27 -8.329 4.581 -17.220 1.00 21.04 C ATOM 395 C VAL A 27 -8.298 5.593 -16.079 1.00 24.33 C ATOM 396 O VAL A 27 -9.243 5.693 -15.297 1.00 74.24 O ATOM 397 CB VAL A 27 -8.903 5.261 -18.478 1.00 75.02 C ATOM 398 CG1 VAL A 27 -10.418 5.354 -18.390 1.00 50.45 C ATOM 399 CG2 VAL A 27 -8.285 6.637 -18.667 1.00 42.13 C ATOM 0 H VAL A 27 -10.049 3.600 -16.528 1.00 52.44 H new ATOM 0 HA VAL A 27 -7.315 4.242 -17.430 1.00 21.04 H new ATOM 0 HB VAL A 27 -8.651 4.653 -19.347 1.00 75.02 H new ATOM 0 HG11 VAL A 27 -10.806 5.837 -19.287 1.00 50.45 H new ATOM 0 HG12 VAL A 27 -10.840 4.352 -18.306 1.00 50.45 H new ATOM 0 HG13 VAL A 27 -10.696 5.939 -17.514 1.00 50.45 H new ATOM 0 HG21 VAL A 27 -8.701 7.103 -19.560 1.00 42.13 H new ATOM 0 HG22 VAL A 27 -8.505 7.257 -17.798 1.00 42.13 H new ATOM 0 HG23 VAL A 27 -7.205 6.539 -18.779 1.00 42.13 H new ATOM 409 N CYS A 28 -7.203 6.341 -15.990 1.00 13.32 N ATOM 410 CA CYS A 28 -7.046 7.346 -14.946 1.00 0.02 C ATOM 411 C CYS A 28 -7.509 8.715 -15.434 1.00 40.22 C ATOM 412 O CYS A 28 -6.956 9.265 -16.387 1.00 61.11 O ATOM 413 CB CYS A 28 -5.586 7.418 -14.495 1.00 0.43 C ATOM 414 SG CYS A 28 -5.224 8.803 -13.368 1.00 72.13 S ATOM 0 H CYS A 28 -6.411 6.270 -16.629 1.00 13.32 H new ATOM 0 HA CYS A 28 -7.667 7.054 -14.099 1.00 0.02 H new ATOM 0 HB2 CYS A 28 -5.323 6.483 -14.001 1.00 0.43 H new ATOM 0 HB3 CYS A 28 -4.949 7.503 -15.375 1.00 0.43 H new ATOM 419 N ASP A 29 -8.526 9.259 -14.775 1.00 0.02 N ATOM 420 CA ASP A 29 -9.062 10.565 -15.141 1.00 72.44 C ATOM 421 C ASP A 29 -8.453 11.664 -14.276 1.00 32.45 C ATOM 422 O ASP A 29 -7.996 11.411 -13.161 1.00 75.21 O ATOM 423 CB ASP A 29 -10.584 10.572 -14.999 1.00 12.13 C ATOM 424 CG ASP A 29 -11.287 10.129 -16.267 1.00 23.12 C ATOM 425 OD1 ASP A 29 -10.847 10.535 -17.362 1.00 61.51 O1- ATOM 426 OD2 ASP A 29 -12.278 9.375 -16.164 1.00 13.24 O ATOM 0 H ASP A 29 -8.996 8.816 -13.985 1.00 0.02 H new ATOM 0 HA ASP A 29 -8.801 10.760 -16.181 1.00 72.44 H new ATOM 0 HB2 ASP A 29 -10.872 9.914 -14.179 1.00 12.13 H new ATOM 0 HB3 ASP A 29 -10.916 11.576 -14.735 1.00 12.13 H new ATOM 431 N CYS A 30 -8.448 12.887 -14.798 1.00 30.34 N ATOM 432 CA CYS A 30 -7.892 14.025 -14.076 1.00 24.44 C ATOM 433 C CYS A 30 -8.781 15.256 -14.236 1.00 71.32 C ATOM 434 O CYS A 30 -9.284 15.534 -15.326 1.00 53.31 O ATOM 435 CB CYS A 30 -6.480 14.334 -14.577 1.00 44.11 C ATOM 436 SG CYS A 30 -5.235 13.091 -14.102 1.00 33.41 S ATOM 0 H CYS A 30 -8.823 13.115 -15.719 1.00 30.34 H new ATOM 0 HA CYS A 30 -7.846 13.765 -13.018 1.00 24.44 H new ATOM 0 HB2 CYS A 30 -6.501 14.415 -15.664 1.00 44.11 H new ATOM 0 HB3 CYS A 30 -6.173 15.306 -14.191 1.00 44.11 H new ATOM 441 N PHE A 31 -8.969 15.989 -13.144 1.00 35.24 N ATOM 442 CA PHE A 31 -9.797 17.189 -13.163 1.00 12.44 C ATOM 443 C PHE A 31 -9.239 18.249 -12.216 1.00 74.22 C ATOM 444 O PHE A 31 -8.297 17.992 -11.465 1.00 31.22 O ATOM 445 CB PHE A 31 -11.236 16.847 -12.771 1.00 53.31 C ATOM 446 CG PHE A 31 -11.994 16.123 -13.846 1.00 61.00 C ATOM 447 CD1 PHE A 31 -12.690 16.827 -14.816 1.00 1.34 C ATOM 448 CD2 PHE A 31 -12.011 14.738 -13.887 1.00 61.44 C ATOM 449 CE1 PHE A 31 -13.388 16.163 -15.808 1.00 32.13 C ATOM 450 CE2 PHE A 31 -12.707 14.069 -14.876 1.00 23.24 C ATOM 451 CZ PHE A 31 -13.397 14.782 -15.837 1.00 35.33 C ATOM 0 H PHE A 31 -8.559 15.773 -12.235 1.00 35.24 H new ATOM 0 HA PHE A 31 -9.789 17.590 -14.176 1.00 12.44 H new ATOM 0 HB2 PHE A 31 -11.223 16.233 -11.871 1.00 53.31 H new ATOM 0 HB3 PHE A 31 -11.765 17.767 -12.522 1.00 53.31 H new ATOM 0 HD1 PHE A 31 -12.687 17.907 -14.797 1.00 1.34 H new ATOM 0 HD2 PHE A 31 -11.474 14.175 -13.138 1.00 61.44 H new ATOM 0 HE1 PHE A 31 -13.925 16.723 -16.559 1.00 32.13 H new ATOM 0 HE2 PHE A 31 -12.711 12.989 -14.897 1.00 23.24 H new ATOM 0 HZ PHE A 31 -13.943 14.261 -16.610 1.00 35.33 H new ATOM 461 N TYR A 32 -9.826 19.439 -12.260 1.00 54.30 N ATOM 462 CA TYR A 32 -9.386 20.540 -11.410 1.00 4.32 C ATOM 463 C TYR A 32 -10.579 21.334 -10.886 1.00 33.41 C ATOM 464 O TYR A 32 -11.648 21.373 -11.497 1.00 61.03 O ATOM 465 CB TYR A 32 -8.444 21.463 -12.183 1.00 64.20 C ATOM 466 CG TYR A 32 -7.541 20.734 -13.151 1.00 33.33 C ATOM 467 CD1 TYR A 32 -7.962 20.446 -14.444 1.00 11.11 C ATOM 468 CD2 TYR A 32 -6.264 20.334 -12.774 1.00 34.33 C ATOM 469 CE1 TYR A 32 -7.140 19.780 -15.331 1.00 64.03 C ATOM 470 CE2 TYR A 32 -5.435 19.669 -13.655 1.00 71.32 C ATOM 471 CZ TYR A 32 -5.877 19.393 -14.933 1.00 3.23 C ATOM 472 OH TYR A 32 -5.054 18.729 -15.814 1.00 41.40 O ATOM 0 H TYR A 32 -10.607 19.667 -12.875 1.00 54.30 H new ATOM 0 HA TYR A 32 -8.852 20.118 -10.559 1.00 4.32 H new ATOM 0 HB2 TYR A 32 -9.036 22.195 -12.733 1.00 64.20 H new ATOM 0 HB3 TYR A 32 -7.830 22.018 -11.474 1.00 64.20 H new ATOM 0 HD1 TYR A 32 -8.949 20.748 -14.760 1.00 11.11 H new ATOM 0 HD2 TYR A 32 -5.915 20.547 -11.775 1.00 34.33 H new ATOM 0 HE1 TYR A 32 -7.484 19.563 -16.332 1.00 64.03 H new ATOM 0 HE2 TYR A 32 -4.446 19.366 -13.346 1.00 71.32 H new ATOM 0 HH TYR A 32 -4.200 18.529 -15.377 1.00 41.40 H new ATOM 482 N PRO A 33 -10.394 21.983 -9.728 1.00 12.43 N ATOM 483 CA PRO A 33 -11.442 22.789 -9.096 1.00 62.13 C ATOM 484 C PRO A 33 -11.741 24.065 -9.876 1.00 41.52 C ATOM 485 O PRO A 33 -11.361 25.160 -9.461 1.00 21.12 O ATOM 486 CB PRO A 33 -10.851 23.127 -7.725 1.00 52.53 C ATOM 487 CG PRO A 33 -9.376 23.054 -7.919 1.00 2.51 C ATOM 488 CD PRO A 33 -9.146 21.980 -8.946 1.00 60.44 C ATOM 0 HA PRO A 33 -12.392 22.257 -9.047 1.00 62.13 H new ATOM 0 HB2 PRO A 33 -11.158 24.120 -7.395 1.00 52.53 H new ATOM 0 HB3 PRO A 33 -11.186 22.421 -6.965 1.00 52.53 H new ATOM 0 HG2 PRO A 33 -8.979 24.011 -8.259 1.00 2.51 H new ATOM 0 HG3 PRO A 33 -8.871 22.814 -6.983 1.00 2.51 H new ATOM 0 HD2 PRO A 33 -8.280 22.200 -9.570 1.00 60.44 H new ATOM 0 HD3 PRO A 33 -8.966 21.011 -8.481 1.00 60.44 H new ATOM 496 N GLU A 34 -12.424 23.916 -11.006 1.00 62.33 N ATOM 497 CA GLU A 34 -12.774 25.057 -11.843 1.00 54.52 C ATOM 498 C GLU A 34 -11.526 25.838 -12.247 1.00 40.43 C ATOM 499 O GLU A 34 -11.596 27.028 -12.552 1.00 3.14 O ATOM 500 CB GLU A 34 -13.748 25.980 -11.106 1.00 1.04 C ATOM 501 CG GLU A 34 -14.847 26.539 -11.994 1.00 10.22 C ATOM 502 CD GLU A 34 -16.170 25.822 -11.807 1.00 3.51 C ATOM 503 OE1 GLU A 34 -16.850 26.087 -10.795 1.00 34.24 O ATOM 504 OE2 GLU A 34 -16.524 24.995 -12.674 1.00 41.44 O1- ATOM 0 H GLU A 34 -12.746 23.016 -11.363 1.00 62.33 H new ATOM 0 HA GLU A 34 -13.255 24.679 -12.745 1.00 54.52 H new ATOM 0 HB2 GLU A 34 -14.203 25.431 -10.282 1.00 1.04 H new ATOM 0 HB3 GLU A 34 -13.190 26.808 -10.668 1.00 1.04 H new ATOM 0 HG2 GLU A 34 -14.979 27.599 -11.778 1.00 10.22 H new ATOM 0 HG3 GLU A 34 -14.540 26.462 -13.037 1.00 10.22 H new ATOM 511 N GLY A 35 -10.384 25.157 -12.248 1.00 63.15 N ATOM 512 CA GLY A 35 -9.137 25.801 -12.617 1.00 63.23 C ATOM 513 C GLY A 35 -7.938 24.892 -12.431 1.00 34.44 C ATOM 514 O GLY A 35 -7.714 24.365 -11.341 1.00 12.21 O ATOM 0 H GLY A 35 -10.300 24.171 -12.000 1.00 63.15 H new ATOM 0 HA2 GLY A 35 -9.190 26.119 -13.658 1.00 63.23 H new ATOM 0 HA3 GLY A 35 -9.004 26.700 -12.016 1.00 63.23 H new ATOM 518 N GLU A 36 -7.166 24.706 -13.498 1.00 31.22 N ATOM 519 CA GLU A 36 -5.987 23.852 -13.447 1.00 34.52 C ATOM 520 C GLU A 36 -4.834 24.558 -12.739 1.00 11.51 C ATOM 521 O GLU A 36 -3.793 23.957 -12.473 1.00 41.32 O ATOM 522 CB GLU A 36 -5.561 23.449 -14.861 1.00 24.12 C ATOM 523 CG GLU A 36 -5.338 24.629 -15.790 1.00 41.44 C ATOM 524 CD GLU A 36 -6.487 24.836 -16.758 1.00 12.33 C ATOM 525 OE1 GLU A 36 -7.650 24.852 -16.304 1.00 12.22 O ATOM 526 OE2 GLU A 36 -6.222 24.980 -17.969 1.00 64.20 O1- ATOM 0 H GLU A 36 -7.337 25.136 -14.407 1.00 31.22 H new ATOM 0 HA GLU A 36 -6.243 22.956 -12.882 1.00 34.52 H new ATOM 0 HB2 GLU A 36 -4.642 22.866 -14.802 1.00 24.12 H new ATOM 0 HB3 GLU A 36 -6.324 22.799 -15.290 1.00 24.12 H new ATOM 0 HG2 GLU A 36 -5.201 25.533 -15.196 1.00 41.44 H new ATOM 0 HG3 GLU A 36 -4.417 24.474 -16.353 1.00 41.44 H new ATOM 533 N ASP A 37 -5.027 25.837 -12.438 1.00 14.25 N ATOM 534 CA ASP A 37 -4.006 26.626 -11.761 1.00 33.44 C ATOM 535 C ASP A 37 -4.181 26.559 -10.247 1.00 61.22 C ATOM 536 O ASP A 37 -3.569 27.327 -9.504 1.00 44.45 O ATOM 537 CB ASP A 37 -4.061 28.082 -12.228 1.00 73.21 C ATOM 538 CG ASP A 37 -2.707 28.761 -12.166 1.00 34.43 C ATOM 539 OD1 ASP A 37 -1.889 28.537 -13.082 1.00 22.00 O ATOM 540 OD2 ASP A 37 -2.465 29.518 -11.202 1.00 32.31 O1- ATOM 0 H ASP A 37 -5.882 26.350 -12.653 1.00 14.25 H new ATOM 0 HA ASP A 37 -3.032 26.207 -12.016 1.00 33.44 H new ATOM 0 HB2 ASP A 37 -4.436 28.119 -13.251 1.00 73.21 H new ATOM 0 HB3 ASP A 37 -4.769 28.633 -11.609 1.00 73.21 H new ATOM 545 N LYS A 38 -5.022 25.634 -9.795 1.00 22.12 N ATOM 546 CA LYS A 38 -5.280 25.465 -8.370 1.00 51.15 C ATOM 547 C LYS A 38 -4.726 24.134 -7.872 1.00 70.31 C ATOM 548 O LYS A 38 -3.710 24.094 -7.176 1.00 2.13 O ATOM 549 CB LYS A 38 -6.782 25.541 -8.089 1.00 64.50 C ATOM 550 CG LYS A 38 -7.355 26.941 -8.218 1.00 2.00 C ATOM 551 CD LYS A 38 -7.320 27.682 -6.892 1.00 1.03 C ATOM 552 CE LYS A 38 -7.822 29.111 -7.038 1.00 54.42 C ATOM 553 NZ LYS A 38 -9.172 29.289 -6.436 1.00 21.14 N1+ ATOM 0 H LYS A 38 -5.536 24.990 -10.396 1.00 22.12 H new ATOM 0 HA LYS A 38 -4.776 26.271 -7.837 1.00 51.15 H new ATOM 0 HB2 LYS A 38 -7.306 24.878 -8.778 1.00 64.50 H new ATOM 0 HB3 LYS A 38 -6.974 25.170 -7.082 1.00 64.50 H new ATOM 0 HG2 LYS A 38 -6.789 27.500 -8.963 1.00 2.00 H new ATOM 0 HG3 LYS A 38 -8.383 26.883 -8.576 1.00 2.00 H new ATOM 0 HD2 LYS A 38 -7.933 27.153 -6.162 1.00 1.03 H new ATOM 0 HD3 LYS A 38 -6.301 27.691 -6.506 1.00 1.03 H new ATOM 0 HE2 LYS A 38 -7.119 29.793 -6.561 1.00 54.42 H new ATOM 0 HE3 LYS A 38 -7.857 29.377 -8.094 1.00 54.42 H new ATOM 0 HZ1 LYS A 38 -9.478 30.276 -6.556 1.00 21.14 H new ATOM 0 HZ2 LYS A 38 -9.849 28.656 -6.908 1.00 21.14 H new ATOM 0 HZ3 LYS A 38 -9.133 29.060 -5.422 1.00 21.14 H new ATOM 567 N THR A 39 -5.398 23.045 -8.232 1.00 72.44 N ATOM 568 CA THR A 39 -4.973 21.714 -7.822 1.00 64.31 C ATOM 569 C THR A 39 -5.450 20.655 -8.810 1.00 44.10 C ATOM 570 O THR A 39 -6.559 20.740 -9.335 1.00 21.43 O ATOM 571 CB THR A 39 -5.500 21.363 -6.417 1.00 12.11 C ATOM 572 OG1 THR A 39 -5.396 22.502 -5.557 1.00 0.23 O ATOM 573 CG2 THR A 39 -4.722 20.199 -5.823 1.00 25.41 C ATOM 0 H THR A 39 -6.240 23.060 -8.808 1.00 72.44 H new ATOM 0 HA THR A 39 -3.883 21.723 -7.801 1.00 64.31 H new ATOM 0 HB THR A 39 -6.546 21.071 -6.507 1.00 12.11 H new ATOM 0 HG1 THR A 39 -5.734 22.272 -4.667 1.00 0.23 H new ATOM 0 HG21 THR A 39 -5.112 19.969 -4.831 1.00 25.41 H new ATOM 0 HG22 THR A 39 -4.828 19.325 -6.466 1.00 25.41 H new ATOM 0 HG23 THR A 39 -3.668 20.467 -5.746 1.00 25.41 H new ATOM 581 N GLU A 40 -4.606 19.659 -9.057 1.00 34.33 N ATOM 582 CA GLU A 40 -4.944 18.585 -9.983 1.00 53.02 C ATOM 583 C GLU A 40 -5.408 17.342 -9.229 1.00 1.15 C ATOM 584 O GLU A 40 -4.647 16.741 -8.469 1.00 21.40 O ATOM 585 CB GLU A 40 -3.738 18.240 -10.860 1.00 75.52 C ATOM 586 CG GLU A 40 -2.449 18.054 -10.079 1.00 31.14 C ATOM 587 CD GLU A 40 -1.286 17.640 -10.960 1.00 11.43 C ATOM 588 OE1 GLU A 40 -1.447 17.655 -12.199 1.00 75.02 O ATOM 589 OE2 GLU A 40 -0.217 17.302 -10.413 1.00 4.51 O1- ATOM 0 H GLU A 40 -3.684 19.573 -8.629 1.00 34.33 H new ATOM 0 HA GLU A 40 -5.760 18.931 -10.617 1.00 53.02 H new ATOM 0 HB2 GLU A 40 -3.952 17.326 -11.414 1.00 75.52 H new ATOM 0 HB3 GLU A 40 -3.596 19.032 -11.595 1.00 75.52 H new ATOM 0 HG2 GLU A 40 -2.200 18.985 -9.569 1.00 31.14 H new ATOM 0 HG3 GLU A 40 -2.602 17.299 -9.308 1.00 31.14 H new ATOM 596 N VAL A 41 -6.663 16.962 -9.442 1.00 25.11 N ATOM 597 CA VAL A 41 -7.231 15.792 -8.784 1.00 63.31 C ATOM 598 C VAL A 41 -7.555 14.696 -9.794 1.00 10.40 C ATOM 599 O VAL A 41 -8.392 14.879 -10.678 1.00 73.10 O ATOM 600 CB VAL A 41 -8.510 16.151 -8.005 1.00 34.23 C ATOM 601 CG1 VAL A 41 -8.953 14.984 -7.137 1.00 10.52 C ATOM 602 CG2 VAL A 41 -8.289 17.398 -7.163 1.00 51.50 C ATOM 0 H VAL A 41 -7.307 17.448 -10.066 1.00 25.11 H new ATOM 0 HA VAL A 41 -6.479 15.427 -8.084 1.00 63.31 H new ATOM 0 HB VAL A 41 -9.304 16.361 -8.722 1.00 34.23 H new ATOM 0 HG11 VAL A 41 -9.858 15.257 -6.594 1.00 10.52 H new ATOM 0 HG12 VAL A 41 -9.155 14.118 -7.767 1.00 10.52 H new ATOM 0 HG13 VAL A 41 -8.164 14.739 -6.426 1.00 10.52 H new ATOM 0 HG21 VAL A 41 -9.203 17.637 -6.620 1.00 51.50 H new ATOM 0 HG22 VAL A 41 -7.481 17.219 -6.453 1.00 51.50 H new ATOM 0 HG23 VAL A 41 -8.024 18.233 -7.812 1.00 51.50 H new ATOM 612 N CYS A 42 -6.886 13.556 -9.655 1.00 63.11 N ATOM 613 CA CYS A 42 -7.102 12.429 -10.555 1.00 33.11 C ATOM 614 C CYS A 42 -7.675 11.232 -9.800 1.00 24.30 C ATOM 615 O CYS A 42 -7.400 11.043 -8.616 1.00 41.24 O ATOM 616 CB CYS A 42 -5.790 12.035 -11.236 1.00 13.43 C ATOM 617 SG CYS A 42 -4.988 13.394 -12.147 1.00 71.02 S ATOM 0 H CYS A 42 -6.190 13.388 -8.928 1.00 63.11 H new ATOM 0 HA CYS A 42 -7.821 12.735 -11.315 1.00 33.11 H new ATOM 0 HB2 CYS A 42 -5.099 11.661 -10.481 1.00 13.43 H new ATOM 0 HB3 CYS A 42 -5.983 11.214 -11.926 1.00 13.43 H new ATOM 622 N SER A 43 -8.472 10.429 -10.495 1.00 33.21 N ATOM 623 CA SER A 43 -9.088 9.252 -9.891 1.00 3.32 C ATOM 624 C SER A 43 -9.311 8.160 -10.933 1.00 44.25 C ATOM 625 O SER A 43 -9.482 8.443 -12.118 1.00 64.35 O ATOM 626 CB SER A 43 -10.418 9.627 -9.235 1.00 31.44 C ATOM 627 OG SER A 43 -11.263 10.306 -10.147 1.00 73.10 O ATOM 0 H SER A 43 -8.707 10.571 -11.477 1.00 33.21 H new ATOM 0 HA SER A 43 -8.410 8.868 -9.128 1.00 3.32 H new ATOM 0 HB2 SER A 43 -10.916 8.727 -8.874 1.00 31.44 H new ATOM 0 HB3 SER A 43 -10.233 10.259 -8.366 1.00 31.44 H new ATOM 0 HG SER A 43 -12.107 10.533 -9.704 1.00 73.10 H new ATOM 633 N CYS A 44 -9.307 6.910 -10.480 1.00 21.04 N ATOM 634 CA CYS A 44 -9.508 5.774 -11.370 1.00 14.05 C ATOM 635 C CYS A 44 -10.932 5.759 -11.920 1.00 31.12 C ATOM 636 O CYS A 44 -11.900 5.832 -11.164 1.00 32.05 O ATOM 637 CB CYS A 44 -9.220 4.465 -10.633 1.00 42.14 C ATOM 638 SG CYS A 44 -8.595 3.131 -11.704 1.00 5.14 S ATOM 0 H CYS A 44 -9.167 6.659 -9.501 1.00 21.04 H new ATOM 0 HA CYS A 44 -8.816 5.872 -12.206 1.00 14.05 H new ATOM 0 HB2 CYS A 44 -8.491 4.656 -9.846 1.00 42.14 H new ATOM 0 HB3 CYS A 44 -10.134 4.127 -10.145 1.00 42.14 H new ATOM 643 N GLN A 45 -11.050 5.663 -13.240 1.00 54.21 N ATOM 644 CA GLN A 45 -12.355 5.637 -13.890 1.00 24.24 C ATOM 645 C GLN A 45 -12.365 4.651 -15.054 1.00 14.13 C ATOM 646 O GLN A 45 -11.318 4.150 -15.463 1.00 43.35 O ATOM 647 CB GLN A 45 -12.726 7.036 -14.389 1.00 53.33 C ATOM 648 CG GLN A 45 -12.954 8.039 -13.269 1.00 50.23 C ATOM 649 CD GLN A 45 -14.423 8.243 -12.958 1.00 72.23 C ATOM 650 OE1 GLN A 45 -15.248 8.382 -13.860 1.00 70.31 O ATOM 651 NE2 GLN A 45 -14.759 8.260 -11.673 1.00 44.21 N ATOM 0 H GLN A 45 -10.258 5.602 -13.880 1.00 54.21 H new ATOM 0 HA GLN A 45 -13.092 5.311 -13.156 1.00 24.24 H new ATOM 0 HB2 GLN A 45 -11.932 7.404 -15.039 1.00 53.33 H new ATOM 0 HB3 GLN A 45 -13.629 6.969 -14.995 1.00 53.33 H new ATOM 0 HG2 GLN A 45 -12.440 7.697 -12.370 1.00 50.23 H new ATOM 0 HG3 GLN A 45 -12.509 8.995 -13.546 1.00 50.23 H new ATOM 0 HE21 GLN A 45 -14.042 8.141 -10.957 1.00 44.21 H new ATOM 0 HE22 GLN A 45 -15.734 8.392 -11.402 1.00 44.21 H new ATOM 660 N GLN A 46 -13.554 4.378 -15.581 1.00 12.14 N ATOM 661 CA GLN A 46 -13.699 3.450 -16.696 1.00 41.42 C ATOM 662 C GLN A 46 -13.722 4.197 -18.025 1.00 5.14 C ATOM 663 O GLN A 46 -14.215 5.321 -18.126 1.00 24.54 O ATOM 664 CB GLN A 46 -14.979 2.627 -16.539 1.00 11.10 C ATOM 665 CG GLN A 46 -15.073 1.896 -15.208 1.00 25.01 C ATOM 666 CD GLN A 46 -16.147 0.827 -15.204 1.00 42.04 C ATOM 667 OE1 GLN A 46 -15.891 -0.325 -14.851 1.00 14.30 O ATOM 668 NE2 GLN A 46 -17.358 1.202 -15.597 1.00 63.22 N ATOM 0 H GLN A 46 -14.430 4.786 -15.254 1.00 12.14 H new ATOM 0 HA GLN A 46 -12.840 2.778 -16.691 1.00 41.42 H new ATOM 0 HB2 GLN A 46 -15.840 3.287 -16.643 1.00 11.10 H new ATOM 0 HB3 GLN A 46 -15.035 1.899 -17.349 1.00 11.10 H new ATOM 0 HG2 GLN A 46 -14.110 1.439 -14.980 1.00 25.01 H new ATOM 0 HG3 GLN A 46 -15.280 2.616 -14.416 1.00 25.01 H new ATOM 0 HE21 GLN A 46 -17.526 2.167 -15.881 1.00 63.22 H new ATOM 0 HE22 GLN A 46 -18.121 0.525 -15.615 1.00 63.22 H new ATOM 677 N PRO A 47 -13.176 3.559 -19.072 1.00 3.11 N ATOM 678 CA PRO A 47 -13.122 4.145 -20.415 1.00 71.54 C ATOM 679 C PRO A 47 -14.499 4.238 -21.064 1.00 24.42 C ATOM 680 O PRO A 47 -15.487 3.746 -20.519 1.00 63.14 O ATOM 681 CB PRO A 47 -12.229 3.173 -21.190 1.00 51.52 C ATOM 682 CG PRO A 47 -12.375 1.874 -20.476 1.00 4.44 C ATOM 683 CD PRO A 47 -12.571 2.218 -19.026 1.00 73.10 C ATOM 0 HA PRO A 47 -12.747 5.169 -20.398 1.00 71.54 H new ATOM 0 HB2 PRO A 47 -12.543 3.090 -22.230 1.00 51.52 H new ATOM 0 HB3 PRO A 47 -11.192 3.507 -21.196 1.00 51.52 H new ATOM 0 HG2 PRO A 47 -13.224 1.310 -20.862 1.00 4.44 H new ATOM 0 HG3 PRO A 47 -11.491 1.252 -20.613 1.00 4.44 H new ATOM 0 HD2 PRO A 47 -13.222 1.500 -18.527 1.00 73.10 H new ATOM 0 HD3 PRO A 47 -11.626 2.222 -18.483 1.00 73.10 H new ATOM 691 N LYS A 48 -14.556 4.870 -22.231 1.00 12.23 N ATOM 692 CA LYS A 48 -15.812 5.024 -22.956 1.00 53.34 C ATOM 693 C LYS A 48 -16.425 3.666 -23.280 1.00 4.31 C ATOM 694 O LYS A 48 -17.644 3.535 -23.391 1.00 21.32 O ATOM 695 CB LYS A 48 -15.585 5.814 -24.247 1.00 22.12 C ATOM 696 CG LYS A 48 -16.687 6.814 -24.550 1.00 65.34 C ATOM 697 CD LYS A 48 -16.235 8.240 -24.283 1.00 73.41 C ATOM 698 CE LYS A 48 -16.830 9.211 -25.290 1.00 25.03 C ATOM 699 NZ LYS A 48 -17.722 10.210 -24.638 1.00 31.44 N1+ ATOM 0 H LYS A 48 -13.747 5.284 -22.695 1.00 12.23 H new ATOM 0 HA LYS A 48 -16.505 5.572 -22.318 1.00 53.34 H new ATOM 0 HB2 LYS A 48 -14.635 6.343 -24.177 1.00 22.12 H new ATOM 0 HB3 LYS A 48 -15.500 5.116 -25.080 1.00 22.12 H new ATOM 0 HG2 LYS A 48 -16.991 6.717 -25.592 1.00 65.34 H new ATOM 0 HG3 LYS A 48 -17.562 6.588 -23.940 1.00 65.34 H new ATOM 0 HD2 LYS A 48 -16.529 8.533 -23.275 1.00 73.41 H new ATOM 0 HD3 LYS A 48 -15.147 8.292 -24.325 1.00 73.41 H new ATOM 0 HE2 LYS A 48 -16.026 9.729 -25.813 1.00 25.03 H new ATOM 0 HE3 LYS A 48 -17.393 8.656 -26.040 1.00 25.03 H new ATOM 0 HZ1 LYS A 48 -18.108 10.854 -25.358 1.00 31.44 H new ATOM 0 HZ2 LYS A 48 -18.503 9.718 -24.160 1.00 31.44 H new ATOM 0 HZ3 LYS A 48 -17.179 10.757 -23.940 1.00 31.44 H new ATOM 713 N SER A 49 -15.573 2.657 -23.428 1.00 23.35 N ATOM 714 CA SER A 49 -16.030 1.309 -23.741 1.00 62.00 C ATOM 715 C SER A 49 -16.792 0.707 -22.564 1.00 55.31 C ATOM 716 O SER A 49 -17.959 0.335 -22.689 1.00 25.21 O ATOM 717 CB SER A 49 -14.843 0.416 -24.106 1.00 71.41 C ATOM 718 OG SER A 49 -13.762 1.183 -24.604 1.00 11.51 O ATOM 0 H SER A 49 -14.561 2.748 -23.336 1.00 23.35 H new ATOM 0 HA SER A 49 -16.704 1.370 -24.595 1.00 62.00 H new ATOM 0 HB2 SER A 49 -14.522 -0.144 -23.228 1.00 71.41 H new ATOM 0 HB3 SER A 49 -15.150 -0.314 -24.855 1.00 71.41 H new ATOM 0 HG SER A 49 -13.015 0.589 -24.828 1.00 11.51 H new ATOM 724 N HIS A 50 -16.122 0.612 -21.419 1.00 54.05 N ATOM 725 CA HIS A 50 -16.733 0.055 -20.219 1.00 65.15 C ATOM 726 C HIS A 50 -17.980 0.844 -19.828 1.00 50.32 C ATOM 727 O HIS A 50 -18.978 0.273 -19.389 1.00 30.13 O ATOM 728 CB HIS A 50 -15.732 0.056 -19.063 1.00 4.13 C ATOM 729 CG HIS A 50 -15.177 -1.300 -18.751 1.00 24.14 C ATOM 730 ND1 HIS A 50 -14.659 -1.636 -17.518 1.00 34.43 N ATOM 731 CD2 HIS A 50 -15.061 -2.407 -19.520 1.00 71.31 C ATOM 732 CE1 HIS A 50 -14.247 -2.891 -17.543 1.00 43.52 C ATOM 733 NE2 HIS A 50 -14.480 -3.382 -18.747 1.00 15.13 N ATOM 0 H HIS A 50 -15.155 0.914 -21.298 1.00 54.05 H new ATOM 0 HA HIS A 50 -17.026 -0.972 -20.434 1.00 65.15 H new ATOM 0 HB2 HIS A 50 -14.910 0.729 -19.306 1.00 4.13 H new ATOM 0 HB3 HIS A 50 -16.218 0.454 -18.172 1.00 4.13 H new ATOM 0 HD1 HIS A 50 -14.603 -1.013 -16.712 1.00 34.43 H new ATOM 0 HD2 HIS A 50 -15.368 -2.506 -20.551 1.00 71.31 H new ATOM 0 HE1 HIS A 50 -13.796 -3.425 -16.719 1.00 43.52 H new ATOM 741 N LYS A 51 -17.914 2.162 -19.991 1.00 44.12 N ATOM 742 CA LYS A 51 -19.037 3.031 -19.656 1.00 2.21 C ATOM 743 C LYS A 51 -20.243 2.724 -20.538 1.00 62.25 C ATOM 744 O LYS A 51 -21.294 2.310 -20.045 1.00 4.31 O ATOM 745 CB LYS A 51 -18.635 4.499 -19.815 1.00 12.33 C ATOM 746 CG LYS A 51 -18.256 5.171 -18.507 1.00 45.42 C ATOM 747 CD LYS A 51 -17.097 6.135 -18.690 1.00 53.44 C ATOM 748 CE LYS A 51 -17.577 7.499 -19.164 1.00 5.03 C ATOM 749 NZ LYS A 51 -17.487 8.523 -18.087 1.00 60.40 N1+ ATOM 0 H LYS A 51 -17.095 2.651 -20.353 1.00 44.12 H new ATOM 0 HA LYS A 51 -19.312 2.846 -18.618 1.00 2.21 H new ATOM 0 HB2 LYS A 51 -17.793 4.564 -20.504 1.00 12.33 H new ATOM 0 HB3 LYS A 51 -19.461 5.046 -20.269 1.00 12.33 H new ATOM 0 HG2 LYS A 51 -19.118 5.708 -18.110 1.00 45.42 H new ATOM 0 HG3 LYS A 51 -17.987 4.412 -17.772 1.00 45.42 H new ATOM 0 HD2 LYS A 51 -16.561 6.244 -17.747 1.00 53.44 H new ATOM 0 HD3 LYS A 51 -16.392 5.725 -19.413 1.00 53.44 H new ATOM 0 HE2 LYS A 51 -16.980 7.817 -20.019 1.00 5.03 H new ATOM 0 HE3 LYS A 51 -18.609 7.422 -19.507 1.00 5.03 H new ATOM 0 HZ1 LYS A 51 -17.823 9.438 -18.449 1.00 60.40 H new ATOM 0 HZ2 LYS A 51 -18.077 8.232 -17.281 1.00 60.40 H new ATOM 0 HZ3 LYS A 51 -16.498 8.615 -17.777 1.00 60.40 H new ATOM 763 N ILE A 52 -20.086 2.930 -21.841 1.00 51.42 N ATOM 764 CA ILE A 52 -21.163 2.673 -22.789 1.00 21.10 C ATOM 765 C ILE A 52 -21.687 1.247 -22.652 1.00 22.31 C ATOM 766 O ILE A 52 -22.895 1.023 -22.579 1.00 23.35 O ATOM 767 CB ILE A 52 -20.700 2.900 -24.241 1.00 1.14 C ATOM 768 CG1 ILE A 52 -20.226 4.343 -24.427 1.00 34.40 C ATOM 769 CG2 ILE A 52 -21.826 2.577 -25.212 1.00 63.31 C ATOM 770 CD1 ILE A 52 -19.320 4.531 -25.624 1.00 44.33 C ATOM 0 H ILE A 52 -19.224 3.274 -22.264 1.00 51.42 H new ATOM 0 HA ILE A 52 -21.963 3.376 -22.557 1.00 21.10 H new ATOM 0 HB ILE A 52 -19.864 2.233 -24.450 1.00 1.14 H new ATOM 0 HG12 ILE A 52 -21.095 4.992 -24.534 1.00 34.40 H new ATOM 0 HG13 ILE A 52 -19.698 4.662 -23.528 1.00 34.40 H new ATOM 0 HG21 ILE A 52 -21.484 2.742 -26.234 1.00 63.31 H new ATOM 0 HG22 ILE A 52 -22.122 1.535 -25.092 1.00 63.31 H new ATOM 0 HG23 ILE A 52 -22.680 3.222 -25.007 1.00 63.31 H new ATOM 0 HD11 ILE A 52 -19.023 5.577 -25.695 1.00 44.33 H new ATOM 0 HD12 ILE A 52 -18.433 3.908 -25.510 1.00 44.33 H new ATOM 0 HD13 ILE A 52 -19.851 4.243 -26.531 1.00 44.33 H new ATOM 782 N ALA A 53 -20.770 0.286 -22.617 1.00 71.32 N ATOM 783 CA ALA A 53 -21.140 -1.118 -22.485 1.00 32.22 C ATOM 784 C ALA A 53 -22.050 -1.335 -21.282 1.00 14.34 C ATOM 785 O ALA A 53 -23.147 -1.877 -21.412 1.00 21.31 O ATOM 786 CB ALA A 53 -19.893 -1.984 -22.370 1.00 63.40 C ATOM 0 H ALA A 53 -19.766 0.454 -22.678 1.00 71.32 H new ATOM 0 HA ALA A 53 -21.690 -1.409 -23.380 1.00 32.22 H new ATOM 0 HB1 ALA A 53 -20.184 -3.030 -22.272 1.00 63.40 H new ATOM 0 HB2 ALA A 53 -19.280 -1.860 -23.263 1.00 63.40 H new ATOM 0 HB3 ALA A 53 -19.321 -1.683 -21.493 1.00 63.40 H new ATOM 792 N GLU A 54 -21.586 -0.910 -20.110 1.00 2.43 N ATOM 793 CA GLU A 54 -22.360 -1.060 -18.883 1.00 2.15 C ATOM 794 C GLU A 54 -23.740 -0.424 -19.028 1.00 14.44 C ATOM 795 O GLU A 54 -24.748 -0.998 -18.616 1.00 22.50 O ATOM 796 CB GLU A 54 -21.616 -0.428 -17.705 1.00 25.22 C ATOM 797 CG GLU A 54 -20.918 -1.440 -16.811 1.00 55.23 C ATOM 798 CD GLU A 54 -21.876 -2.149 -15.874 1.00 71.55 C ATOM 799 OE1 GLU A 54 -22.253 -1.551 -14.845 1.00 2.15 O1- ATOM 800 OE2 GLU A 54 -22.250 -3.303 -16.170 1.00 60.22 O ATOM 0 H GLU A 54 -20.679 -0.460 -19.985 1.00 2.43 H new ATOM 0 HA GLU A 54 -22.489 -2.126 -18.693 1.00 2.15 H new ATOM 0 HB2 GLU A 54 -20.877 0.276 -18.088 1.00 25.22 H new ATOM 0 HB3 GLU A 54 -22.323 0.147 -17.106 1.00 25.22 H new ATOM 0 HG2 GLU A 54 -20.410 -2.178 -17.432 1.00 55.23 H new ATOM 0 HG3 GLU A 54 -20.151 -0.934 -16.225 1.00 55.23 H new ATOM 807 N LYS A 55 -23.776 0.766 -19.618 1.00 42.04 N ATOM 808 CA LYS A 55 -25.031 1.482 -19.819 1.00 62.21 C ATOM 809 C LYS A 55 -26.028 0.625 -20.593 1.00 74.32 C ATOM 810 O LYS A 55 -27.165 0.437 -20.161 1.00 61.41 O ATOM 811 CB LYS A 55 -24.780 2.792 -20.569 1.00 42.01 C ATOM 812 CG LYS A 55 -24.257 3.909 -19.682 1.00 50.53 C ATOM 813 CD LYS A 55 -25.265 4.289 -18.611 1.00 25.35 C ATOM 814 CE LYS A 55 -25.345 5.798 -18.431 1.00 62.01 C ATOM 815 NZ LYS A 55 -26.651 6.344 -18.893 1.00 10.45 N1+ ATOM 0 H LYS A 55 -22.951 1.255 -19.965 1.00 42.04 H new ATOM 0 HA LYS A 55 -25.454 1.706 -18.839 1.00 62.21 H new ATOM 0 HB2 LYS A 55 -24.064 2.611 -21.371 1.00 42.01 H new ATOM 0 HB3 LYS A 55 -25.709 3.116 -21.038 1.00 42.01 H new ATOM 0 HG2 LYS A 55 -23.325 3.595 -19.211 1.00 50.53 H new ATOM 0 HG3 LYS A 55 -24.027 4.782 -20.293 1.00 50.53 H new ATOM 0 HD2 LYS A 55 -26.247 3.901 -18.880 1.00 25.35 H new ATOM 0 HD3 LYS A 55 -24.986 3.823 -17.666 1.00 25.35 H new ATOM 0 HE2 LYS A 55 -25.199 6.046 -17.380 1.00 62.01 H new ATOM 0 HE3 LYS A 55 -24.536 6.273 -18.986 1.00 62.01 H new ATOM 0 HZ1 LYS A 55 -26.665 7.374 -18.753 1.00 10.45 H new ATOM 0 HZ2 LYS A 55 -26.779 6.129 -19.903 1.00 10.45 H new ATOM 0 HZ3 LYS A 55 -27.422 5.910 -18.346 1.00 10.45 H new ATOM 829 N ILE A 56 -25.594 0.106 -21.737 1.00 15.20 N ATOM 830 CA ILE A 56 -26.448 -0.733 -22.568 1.00 22.45 C ATOM 831 C ILE A 56 -26.929 -1.959 -21.799 1.00 41.25 C ATOM 832 O ILE A 56 -28.132 -2.188 -21.666 1.00 40.43 O ATOM 833 CB ILE A 56 -25.716 -1.193 -23.842 1.00 74.24 C ATOM 834 CG1 ILE A 56 -25.259 0.017 -24.659 1.00 22.41 C ATOM 835 CG2 ILE A 56 -26.618 -2.092 -24.675 1.00 1.53 C ATOM 836 CD1 ILE A 56 -26.401 0.869 -25.167 1.00 64.35 C ATOM 0 H ILE A 56 -24.656 0.252 -22.109 1.00 15.20 H new ATOM 0 HA ILE A 56 -27.307 -0.126 -22.853 1.00 22.45 H new ATOM 0 HB ILE A 56 -24.835 -1.765 -23.551 1.00 74.24 H new ATOM 0 HG12 ILE A 56 -24.602 0.633 -24.045 1.00 22.41 H new ATOM 0 HG13 ILE A 56 -24.669 -0.330 -25.508 1.00 22.41 H new ATOM 0 HG21 ILE A 56 -26.087 -2.409 -25.572 1.00 1.53 H new ATOM 0 HG22 ILE A 56 -26.898 -2.968 -24.090 1.00 1.53 H new ATOM 0 HG23 ILE A 56 -27.516 -1.543 -24.960 1.00 1.53 H new ATOM 0 HD11 ILE A 56 -26.003 1.708 -25.737 1.00 64.35 H new ATOM 0 HD12 ILE A 56 -27.046 0.268 -25.808 1.00 64.35 H new ATOM 0 HD13 ILE A 56 -26.978 1.245 -24.322 1.00 64.35 H new ATOM 848 N ILE A 57 -25.982 -2.743 -21.295 1.00 70.44 N ATOM 849 CA ILE A 57 -26.310 -3.944 -20.538 1.00 11.21 C ATOM 850 C ILE A 57 -27.293 -3.635 -19.414 1.00 70.25 C ATOM 851 O ILE A 57 -28.148 -4.455 -19.080 1.00 24.44 O ATOM 852 CB ILE A 57 -25.048 -4.592 -19.936 1.00 11.44 C ATOM 853 CG1 ILE A 57 -24.055 -4.949 -21.043 1.00 45.21 C ATOM 854 CG2 ILE A 57 -25.420 -5.828 -19.131 1.00 20.02 C ATOM 855 CD1 ILE A 57 -24.571 -5.999 -22.003 1.00 25.35 C ATOM 0 H ILE A 57 -24.982 -2.568 -21.397 1.00 70.44 H new ATOM 0 HA ILE A 57 -26.770 -4.642 -21.238 1.00 11.21 H new ATOM 0 HB ILE A 57 -24.574 -3.875 -19.265 1.00 11.44 H new ATOM 0 HG12 ILE A 57 -23.808 -4.047 -21.603 1.00 45.21 H new ATOM 0 HG13 ILE A 57 -23.131 -5.306 -20.589 1.00 45.21 H new ATOM 0 HG21 ILE A 57 -24.518 -6.275 -18.712 1.00 20.02 H new ATOM 0 HG22 ILE A 57 -26.094 -5.546 -18.322 1.00 20.02 H new ATOM 0 HG23 ILE A 57 -25.914 -6.550 -19.781 1.00 20.02 H new ATOM 0 HD11 ILE A 57 -23.814 -6.202 -22.761 1.00 25.35 H new ATOM 0 HD12 ILE A 57 -24.792 -6.915 -21.456 1.00 25.35 H new ATOM 0 HD13 ILE A 57 -25.479 -5.637 -22.485 1.00 25.35 H new ATOM 867 N ASP A 58 -27.167 -2.446 -18.836 1.00 20.21 N ATOM 868 CA ASP A 58 -28.047 -2.025 -17.752 1.00 22.34 C ATOM 869 C ASP A 58 -29.471 -1.813 -18.258 1.00 0.54 C ATOM 870 O ASP A 58 -30.409 -2.464 -17.798 1.00 42.41 O ATOM 871 CB ASP A 58 -27.524 -0.739 -17.110 1.00 72.11 C ATOM 872 CG ASP A 58 -26.561 -1.011 -15.971 1.00 63.01 C ATOM 873 OD1 ASP A 58 -26.236 -2.194 -15.738 1.00 12.01 O1- ATOM 874 OD2 ASP A 58 -26.132 -0.041 -15.312 1.00 54.51 O ATOM 0 H ASP A 58 -26.464 -1.756 -19.100 1.00 20.21 H new ATOM 0 HA ASP A 58 -28.061 -2.816 -17.002 1.00 22.34 H new ATOM 0 HB2 ASP A 58 -27.025 -0.135 -17.868 1.00 72.11 H new ATOM 0 HB3 ASP A 58 -28.365 -0.153 -16.739 1.00 72.11 H new ATOM 879 N LYS A 59 -29.624 -0.897 -19.208 1.00 63.32 N ATOM 880 CA LYS A 59 -30.933 -0.598 -19.778 1.00 22.14 C ATOM 881 C LYS A 59 -31.555 -1.845 -20.397 1.00 34.42 C ATOM 882 O LYS A 59 -32.775 -1.952 -20.507 1.00 33.21 O ATOM 883 CB LYS A 59 -30.812 0.503 -20.835 1.00 24.53 C ATOM 884 CG LYS A 59 -31.229 1.875 -20.334 1.00 31.52 C ATOM 885 CD LYS A 59 -31.997 2.645 -21.395 1.00 24.14 C ATOM 886 CE LYS A 59 -31.060 3.402 -22.322 1.00 0.53 C ATOM 887 NZ LYS A 59 -31.736 4.561 -22.969 1.00 13.54 N1+ ATOM 0 H LYS A 59 -28.858 -0.349 -19.600 1.00 63.32 H new ATOM 0 HA LYS A 59 -31.581 -0.252 -18.973 1.00 22.14 H new ATOM 0 HB2 LYS A 59 -29.780 0.550 -21.182 1.00 24.53 H new ATOM 0 HB3 LYS A 59 -31.426 0.238 -21.696 1.00 24.53 H new ATOM 0 HG2 LYS A 59 -31.847 1.766 -19.443 1.00 31.52 H new ATOM 0 HG3 LYS A 59 -30.345 2.441 -20.041 1.00 31.52 H new ATOM 0 HD2 LYS A 59 -32.607 1.954 -21.977 1.00 24.14 H new ATOM 0 HD3 LYS A 59 -32.680 3.346 -20.915 1.00 24.14 H new ATOM 0 HE2 LYS A 59 -30.197 3.754 -21.757 1.00 0.53 H new ATOM 0 HE3 LYS A 59 -30.684 2.726 -23.090 1.00 0.53 H new ATOM 0 HZ1 LYS A 59 -31.064 5.051 -23.593 1.00 13.54 H new ATOM 0 HZ2 LYS A 59 -32.545 4.223 -23.529 1.00 13.54 H new ATOM 0 HZ3 LYS A 59 -32.072 5.219 -22.238 1.00 13.54 H new ATOM 901 N ALA A 60 -30.707 -2.788 -20.798 1.00 10.13 N ATOM 902 CA ALA A 60 -31.174 -4.029 -21.403 1.00 51.11 C ATOM 903 C ALA A 60 -31.736 -4.975 -20.348 1.00 0.25 C ATOM 904 O ALA A 60 -32.896 -5.383 -20.419 1.00 3.21 O ATOM 905 CB ALA A 60 -30.044 -4.700 -22.169 1.00 31.23 C ATOM 0 H ALA A 60 -29.693 -2.715 -20.714 1.00 10.13 H new ATOM 0 HA ALA A 60 -31.976 -3.786 -22.100 1.00 51.11 H new ATOM 0 HB1 ALA A 60 -30.407 -5.626 -22.616 1.00 31.23 H new ATOM 0 HB2 ALA A 60 -29.690 -4.032 -22.955 1.00 31.23 H new ATOM 0 HB3 ALA A 60 -29.224 -4.923 -21.486 1.00 31.23 H new