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= 0.659 K(o=0.85,f=-3.7) USER MOD Set 1.2: A 50 HIS : no HE2:sc= 0.189 K(o=0.85,f=-7.5!) USER MOD Single : A 5 THR OG1 : rot -120:sc= 0 USER MOD Single : A 9 HIS :FLIP no HE2:sc= -0.154 F(o=-1.3,f=-0.15) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 HIS : no HD1:sc= -0.161 X(o=-0.16,f=-0.3) USER MOD Single : A 17 SER OG : rot 180:sc= 0 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= -0.659 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc= -0.144 K(o=-0.14,f=-0.73) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot -138:sc= 0.433 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 -3.073 -3.699 -3.563 1.00 64.25 N ATOM 34 CA ALA A 3 -1.933 -2.791 -3.584 1.00 31.33 C ATOM 35 C ALA A 3 -1.846 -2.050 -4.914 1.00 23.32 C ATOM 36 O ALA A 3 -0.760 -1.682 -5.362 1.00 25.12 O ATOM 37 CB ALA A 3 -0.645 -3.555 -3.317 1.00 61.53 C ATOM 0 HA ALA A 3 -2.074 -2.052 -2.795 1.00 31.33 H new ATOM 0 HB1 ALA A 3 0.198 -2.864 -3.336 1.00 61.53 H new ATOM 0 HB2 ALA A 3 -0.701 -4.033 -2.339 1.00 61.53 H new ATOM 0 HB3 ALA A 3 -0.508 -4.316 -4.085 1.00 61.53 H new ATOM 43 N CYS A 4 -2.997 -1.835 -5.542 1.00 53.13 N ATOM 44 CA CYS A 4 -3.051 -1.139 -6.822 1.00 52.33 C ATOM 45 C CYS A 4 -4.079 -0.012 -6.786 1.00 70.01 C ATOM 46 O CYS A 4 -4.655 0.284 -5.739 1.00 73.21 O ATOM 47 CB CYS A 4 -3.394 -2.120 -7.946 1.00 32.33 C ATOM 48 SG CYS A 4 -5.023 -2.919 -7.764 1.00 22.35 S ATOM 0 H CYS A 4 -3.905 -2.133 -5.185 1.00 53.13 H new ATOM 0 HA CYS A 4 -2.069 -0.706 -7.013 1.00 52.33 H new ATOM 0 HB2 CYS A 4 -3.365 -1.590 -8.898 1.00 32.33 H new ATOM 0 HB3 CYS A 4 -2.625 -2.892 -7.988 1.00 32.33 H new ATOM 53 N THR A 5 -4.302 0.615 -7.937 1.00 60.13 N ATOM 54 CA THR A 5 -5.258 1.710 -8.036 1.00 64.22 C ATOM 55 C THR A 5 -6.498 1.289 -8.818 1.00 53.22 C ATOM 56 O THR A 5 -6.614 1.526 -10.020 1.00 44.11 O ATOM 57 CB THR A 5 -4.632 2.943 -8.716 1.00 11.31 C ATOM 58 OG1 THR A 5 -3.398 3.281 -8.074 1.00 22.42 O ATOM 59 CG2 THR A 5 -5.580 4.131 -8.662 1.00 64.43 C ATOM 0 H THR A 5 -3.834 0.383 -8.813 1.00 60.13 H new ATOM 0 HA THR A 5 -5.545 1.971 -7.017 1.00 64.22 H new ATOM 0 HB THR A 5 -4.443 2.698 -9.761 1.00 11.31 H new ATOM 0 HG1 THR A 5 -3.454 4.191 -7.715 1.00 22.42 H new ATOM 0 HG21 THR A 5 -5.116 4.989 -9.148 1.00 64.43 H new ATOM 0 HG22 THR A 5 -6.508 3.880 -9.177 1.00 64.43 H new ATOM 0 HG23 THR A 5 -5.797 4.376 -7.622 1.00 64.43 H new ATOM 67 N PRO A 6 -7.449 0.650 -8.121 1.00 54.44 N ATOM 68 CA PRO A 6 -8.698 0.182 -8.729 1.00 32.01 C ATOM 69 C PRO A 6 -9.619 1.334 -9.117 1.00 63.21 C ATOM 70 O PRO A 6 -9.220 2.499 -9.089 1.00 63.10 O ATOM 71 CB PRO A 6 -9.335 -0.664 -7.625 1.00 55.40 C ATOM 72 CG PRO A 6 -8.774 -0.119 -6.357 1.00 74.41 C ATOM 73 CD PRO A 6 -7.377 0.333 -6.684 1.00 62.15 C ATOM 0 HA PRO A 6 -8.521 -0.366 -9.655 1.00 32.01 H new ATOM 0 HB2 PRO A 6 -10.422 -0.585 -7.643 1.00 55.40 H new ATOM 0 HB3 PRO A 6 -9.090 -1.719 -7.744 1.00 55.40 H new ATOM 0 HG2 PRO A 6 -9.377 0.711 -5.988 1.00 74.41 H new ATOM 0 HG3 PRO A 6 -8.766 -0.879 -5.575 1.00 74.41 H new ATOM 0 HD2 PRO A 6 -7.088 1.203 -6.094 1.00 62.15 H new ATOM 0 HD3 PRO A 6 -6.644 -0.448 -6.481 1.00 62.15 H new ATOM 81 N LEU A 7 -10.853 1.000 -9.480 1.00 22.22 N ATOM 82 CA LEU A 7 -11.833 2.008 -9.873 1.00 75.40 C ATOM 83 C LEU A 7 -12.192 2.907 -8.695 1.00 30.53 C ATOM 84 O LEU A 7 -12.226 2.461 -7.547 1.00 55.12 O ATOM 85 CB LEU A 7 -13.093 1.335 -10.420 1.00 3.31 C ATOM 86 CG LEU A 7 -14.334 2.222 -10.528 1.00 43.32 C ATOM 87 CD1 LEU A 7 -14.115 3.322 -11.556 1.00 12.44 C ATOM 88 CD2 LEU A 7 -15.556 1.389 -10.888 1.00 1.31 C ATOM 0 H LEU A 7 -11.199 0.041 -9.510 1.00 22.22 H new ATOM 0 HA LEU A 7 -11.390 2.626 -10.654 1.00 75.40 H new ATOM 0 HB2 LEU A 7 -12.868 0.937 -11.410 1.00 3.31 H new ATOM 0 HB3 LEU A 7 -13.333 0.485 -9.782 1.00 3.31 H new ATOM 0 HG LEU A 7 -14.510 2.688 -9.558 1.00 43.32 H new ATOM 0 HD11 LEU A 7 -15.008 3.944 -11.620 1.00 12.44 H new ATOM 0 HD12 LEU A 7 -13.266 3.936 -11.256 1.00 12.44 H new ATOM 0 HD13 LEU A 7 -13.914 2.875 -12.530 1.00 12.44 H new ATOM 0 HD21 LEU A 7 -16.430 2.037 -10.960 1.00 1.31 H new ATOM 0 HD22 LEU A 7 -15.390 0.895 -11.845 1.00 1.31 H new ATOM 0 HD23 LEU A 7 -15.724 0.638 -10.116 1.00 1.31 H new ATOM 100 N LEU A 8 -12.463 4.175 -8.986 1.00 51.05 N ATOM 101 CA LEU A 8 -12.823 5.138 -7.951 1.00 40.14 C ATOM 102 C LEU A 8 -11.713 5.262 -6.913 1.00 4.43 C ATOM 103 O LEU A 8 -11.954 5.128 -5.713 1.00 30.13 O ATOM 104 CB LEU A 8 -14.129 4.720 -7.271 1.00 72.31 C ATOM 105 CG LEU A 8 -15.415 5.052 -8.028 1.00 12.42 C ATOM 106 CD1 LEU A 8 -16.630 4.560 -7.257 1.00 45.40 C ATOM 107 CD2 LEU A 8 -15.514 6.548 -8.285 1.00 63.03 C ATOM 0 H LEU A 8 -12.440 4.560 -9.930 1.00 51.05 H new ATOM 0 HA LEU A 8 -12.962 6.110 -8.425 1.00 40.14 H new ATOM 0 HB2 LEU A 8 -14.099 3.644 -7.101 1.00 72.31 H new ATOM 0 HB3 LEU A 8 -14.174 5.196 -6.292 1.00 72.31 H new ATOM 0 HG LEU A 8 -15.389 4.541 -8.990 1.00 12.42 H new ATOM 0 HD11 LEU A 8 -17.536 4.805 -7.811 1.00 45.40 H new ATOM 0 HD12 LEU A 8 -16.565 3.480 -7.127 1.00 45.40 H new ATOM 0 HD13 LEU A 8 -16.661 5.042 -6.280 1.00 45.40 H new ATOM 0 HD21 LEU A 8 -16.436 6.764 -8.825 1.00 63.03 H new ATOM 0 HD22 LEU A 8 -15.517 7.081 -7.334 1.00 63.03 H new ATOM 0 HD23 LEU A 8 -14.660 6.872 -8.880 1.00 63.03 H new ATOM 119 N HIS A 9 -10.497 5.521 -7.383 1.00 61.34 N ATOM 120 CA HIS A 9 -9.349 5.666 -6.495 1.00 23.40 C ATOM 121 C HIS A 9 -8.390 6.733 -7.015 1.00 11.43 C ATOM 122 O HIS A 9 -8.491 7.163 -8.165 1.00 10.21 O ATOM 123 CB HIS A 9 -8.616 4.332 -6.351 1.00 2.14 C ATOM 124 CG HIS A 9 -9.079 3.517 -5.182 1.00 10.32 C ATOM 125 ND1 HIS A 9 -10.269 2.920 -4.935 1.00 41.23 N flip ATOM 126 CD2 HIS A 9 -8.279 3.240 -4.094 1.00 41.42 C flip ATOM 127 CE1 HIS A 9 -10.165 2.299 -3.715 1.00 33.32 C flip ATOM 128 NE2 HIS A 9 -8.956 2.506 -3.229 1.00 43.32 N flip ATOM 0 H HIS A 9 -10.281 5.635 -8.373 1.00 61.34 H new ATOM 0 HA HIS A 9 -9.716 5.978 -5.517 1.00 23.40 H new ATOM 0 HB2 HIS A 9 -8.751 3.752 -7.264 1.00 2.14 H new ATOM 0 HB3 HIS A 9 -7.548 4.523 -6.250 1.00 2.14 H new ATOM 0 HD1 HIS A 9 -11.089 2.930 -5.542 1.00 41.23 H new ATOM 0 HD2 HIS A 9 -7.259 3.571 -3.968 1.00 41.42 H new ATOM 0 HE1 HIS A 9 -10.947 1.732 -3.231 1.00 33.32 H new ATOM 136 N ASP A 10 -7.464 7.156 -6.164 1.00 21.22 N ATOM 137 CA ASP A 10 -6.487 8.172 -6.538 1.00 11.11 C ATOM 138 C ASP A 10 -5.564 7.658 -7.638 1.00 23.51 C ATOM 139 O ASP A 10 -4.690 6.827 -7.393 1.00 40.04 O ATOM 140 CB ASP A 10 -5.663 8.592 -5.319 1.00 43.23 C ATOM 141 CG ASP A 10 -6.521 9.188 -4.219 1.00 63.15 C ATOM 142 OD1 ASP A 10 -7.103 8.411 -3.434 1.00 64.55 O1- ATOM 143 OD2 ASP A 10 -6.607 10.431 -4.143 1.00 1.34 O ATOM 0 H ASP A 10 -7.368 6.811 -5.209 1.00 21.22 H new ATOM 0 HA ASP A 10 -7.028 9.039 -6.917 1.00 11.11 H new ATOM 0 HB2 ASP A 10 -5.128 7.726 -4.930 1.00 43.23 H new ATOM 0 HB3 ASP A 10 -4.912 9.320 -5.625 1.00 43.23 H new ATOM 148 N CYS A 11 -5.765 8.159 -8.853 1.00 14.53 N ATOM 149 CA CYS A 11 -4.953 7.752 -9.992 1.00 71.42 C ATOM 150 C CYS A 11 -3.987 8.862 -10.398 1.00 22.31 C ATOM 151 O CYS A 11 -3.244 8.729 -11.370 1.00 13.31 O ATOM 152 CB CYS A 11 -5.847 7.382 -11.177 1.00 21.42 C ATOM 153 SG CYS A 11 -6.591 8.814 -12.022 1.00 44.44 S ATOM 0 H CYS A 11 -6.484 8.848 -9.073 1.00 14.53 H new ATOM 0 HA CYS A 11 -4.372 6.879 -9.696 1.00 71.42 H new ATOM 0 HB2 CYS A 11 -5.260 6.813 -11.898 1.00 21.42 H new ATOM 0 HB3 CYS A 11 -6.644 6.726 -10.826 1.00 21.42 H new ATOM 158 N SER A 12 -4.003 9.957 -9.644 1.00 11.31 N ATOM 159 CA SER A 12 -3.133 11.091 -9.926 1.00 72.32 C ATOM 160 C SER A 12 -1.682 10.641 -10.069 1.00 5.00 C ATOM 161 O SER A 12 -0.985 11.040 -11.002 1.00 64.15 O ATOM 162 CB SER A 12 -3.247 12.137 -8.814 1.00 3.54 C ATOM 163 OG SER A 12 -2.491 13.295 -9.124 1.00 62.32 O ATOM 0 H SER A 12 -4.609 10.082 -8.833 1.00 11.31 H new ATOM 0 HA SER A 12 -3.452 11.536 -10.869 1.00 72.32 H new ATOM 0 HB2 SER A 12 -4.293 12.409 -8.672 1.00 3.54 H new ATOM 0 HB3 SER A 12 -2.898 11.712 -7.873 1.00 3.54 H new ATOM 0 HG SER A 12 -2.581 13.948 -8.399 1.00 62.32 H new ATOM 169 N HIS A 13 -1.233 9.807 -9.136 1.00 4.34 N ATOM 170 CA HIS A 13 0.135 9.301 -9.157 1.00 2.24 C ATOM 171 C HIS A 13 0.204 7.953 -9.869 1.00 12.33 C ATOM 172 O HIS A 13 1.208 7.246 -9.783 1.00 1.15 O ATOM 173 CB HIS A 13 0.673 9.167 -7.732 1.00 32.34 C ATOM 174 CG HIS A 13 1.083 10.471 -7.122 1.00 52.22 C ATOM 175 ND1 HIS A 13 2.399 10.873 -7.021 1.00 71.50 N ATOM 176 CD2 HIS A 13 0.344 11.467 -6.581 1.00 15.22 C ATOM 177 CE1 HIS A 13 2.449 12.061 -6.441 1.00 13.24 C ATOM 178 NE2 HIS A 13 1.216 12.443 -6.165 1.00 13.43 N ATOM 0 H HIS A 13 -1.796 9.467 -8.356 1.00 4.34 H new ATOM 0 HA HIS A 13 0.752 10.013 -9.705 1.00 2.24 H new ATOM 0 HB2 HIS A 13 -0.091 8.707 -7.106 1.00 32.34 H new ATOM 0 HB3 HIS A 13 1.529 8.493 -7.738 1.00 32.34 H new ATOM 0 HD2 HIS A 13 -0.732 11.490 -6.493 1.00 15.22 H new ATOM 0 HE1 HIS A 13 3.347 12.623 -6.229 1.00 13.24 H new ATOM 0 HE2 HIS A 13 0.954 13.320 -5.716 1.00 13.43 H new ATOM 186 N ASP A 14 -0.869 7.603 -10.569 1.00 31.12 N ATOM 187 CA ASP A 14 -0.931 6.341 -11.295 1.00 53.21 C ATOM 188 C ASP A 14 -1.913 6.430 -12.460 1.00 3.22 C ATOM 189 O ASP A 14 -3.108 6.190 -12.296 1.00 63.53 O ATOM 190 CB ASP A 14 -1.339 5.206 -10.355 1.00 55.50 C ATOM 191 CG ASP A 14 -1.471 5.665 -8.916 1.00 14.23 C ATOM 192 OD1 ASP A 14 -2.415 6.430 -8.623 1.00 75.23 O1- ATOM 193 OD2 ASP A 14 -0.634 5.260 -8.084 1.00 73.35 O ATOM 0 H ASP A 14 -1.709 8.177 -10.649 1.00 31.12 H new ATOM 0 HA ASP A 14 0.061 6.133 -11.695 1.00 53.21 H new ATOM 0 HB2 ASP A 14 -2.288 4.786 -10.688 1.00 55.50 H new ATOM 0 HB3 ASP A 14 -0.599 4.407 -10.412 1.00 55.50 H new ATOM 198 N ARG A 15 -1.398 6.778 -13.635 1.00 64.03 N ATOM 199 CA ARG A 15 -2.229 6.903 -14.826 1.00 4.32 C ATOM 200 C ARG A 15 -2.597 5.528 -15.378 1.00 4.41 C ATOM 201 O ARG A 15 -3.729 5.069 -15.226 1.00 43.02 O ATOM 202 CB ARG A 15 -1.503 7.717 -15.899 1.00 74.20 C ATOM 203 CG ARG A 15 -1.204 9.146 -15.479 1.00 72.23 C ATOM 204 CD ARG A 15 -0.011 9.711 -16.235 1.00 3.00 C ATOM 205 NE ARG A 15 1.249 9.122 -15.787 1.00 2.51 N ATOM 206 CZ ARG A 15 2.426 9.403 -16.334 1.00 10.11 C ATOM 207 NH1 ARG A 15 2.504 10.260 -17.343 1.00 41.30 N1+ ATOM 208 NH2 ARG A 15 3.528 8.827 -15.871 1.00 12.33 N ATOM 0 H ARG A 15 -0.410 6.978 -13.787 1.00 64.03 H new ATOM 0 HA ARG A 15 -3.146 7.421 -14.546 1.00 4.32 H new ATOM 0 HB2 ARG A 15 -0.567 7.218 -16.151 1.00 74.20 H new ATOM 0 HB3 ARG A 15 -2.110 7.733 -16.804 1.00 74.20 H new ATOM 0 HG2 ARG A 15 -2.079 9.770 -15.659 1.00 72.23 H new ATOM 0 HG3 ARG A 15 -1.005 9.178 -14.408 1.00 72.23 H new ATOM 0 HD2 ARG A 15 -0.138 9.528 -17.302 1.00 3.00 H new ATOM 0 HD3 ARG A 15 0.025 10.792 -16.099 1.00 3.00 H new ATOM 0 HE ARG A 15 1.223 8.459 -15.012 1.00 2.51 H new ATOM 0 HH11 ARG A 15 1.659 10.705 -17.701 1.00 41.30 H new ATOM 0 HH12 ARG A 15 3.409 10.474 -17.761 1.00 41.30 H new ATOM 0 HH21 ARG A 15 3.471 8.168 -15.095 1.00 12.33 H new ATOM 0 HH22 ARG A 15 4.432 9.043 -16.292 1.00 12.33 H new ATOM 222 N HIS A 16 -1.632 4.877 -16.020 1.00 60.52 N ATOM 223 CA HIS A 16 -1.855 3.554 -16.595 1.00 71.22 C ATOM 224 C HIS A 16 -1.438 2.460 -15.616 1.00 51.21 C ATOM 225 O HIS A 16 -1.104 1.346 -16.021 1.00 53.24 O ATOM 226 CB HIS A 16 -1.079 3.407 -17.903 1.00 2.14 C ATOM 227 CG HIS A 16 -1.852 3.840 -19.111 1.00 60.33 C ATOM 228 ND1 HIS A 16 -3.170 3.496 -19.323 1.00 63.05 N ATOM 229 CD2 HIS A 16 -1.485 4.595 -20.173 1.00 10.22 C ATOM 230 CE1 HIS A 16 -3.581 4.020 -20.464 1.00 13.22 C ATOM 231 NE2 HIS A 16 -2.578 4.691 -21.000 1.00 11.21 N ATOM 0 H HIS A 16 -0.690 5.243 -16.155 1.00 60.52 H new ATOM 0 HA HIS A 16 -2.920 3.448 -16.800 1.00 71.22 H new ATOM 0 HB2 HIS A 16 -0.162 3.993 -17.840 1.00 2.14 H new ATOM 0 HB3 HIS A 16 -0.784 2.365 -18.025 1.00 2.14 H new ATOM 0 HD2 HIS A 16 -0.515 5.039 -20.339 1.00 10.22 H new ATOM 0 HE1 HIS A 16 -4.570 3.917 -20.887 1.00 13.22 H new ATOM 0 HE2 HIS A 16 -2.610 5.198 -21.884 1.00 11.21 H new ATOM 239 N SER A 17 -1.462 2.785 -14.327 1.00 52.33 N ATOM 240 CA SER A 17 -1.082 1.830 -13.293 1.00 12.24 C ATOM 241 C SER A 17 -2.317 1.214 -12.643 1.00 10.50 C ATOM 242 O SER A 17 -2.215 0.270 -11.858 1.00 72.04 O ATOM 243 CB SER A 17 -0.222 2.515 -12.229 1.00 1.43 C ATOM 244 OG SER A 17 1.156 2.423 -12.551 1.00 40.44 O ATOM 0 H SER A 17 -1.740 3.701 -13.975 1.00 52.33 H new ATOM 0 HA SER A 17 -0.504 1.034 -13.762 1.00 12.24 H new ATOM 0 HB2 SER A 17 -0.510 3.563 -12.143 1.00 1.43 H new ATOM 0 HB3 SER A 17 -0.404 2.054 -11.258 1.00 1.43 H new ATOM 0 HG SER A 17 1.685 2.870 -11.857 1.00 40.44 H new ATOM 250 N CYS A 18 -3.485 1.754 -12.975 1.00 11.54 N ATOM 251 CA CYS A 18 -4.741 1.259 -12.426 1.00 21.42 C ATOM 252 C CYS A 18 -4.847 -0.255 -12.589 1.00 75.02 C ATOM 253 O CYS A 18 -4.195 -0.845 -13.452 1.00 62.43 O ATOM 254 CB CYS A 18 -5.926 1.941 -13.113 1.00 4.54 C ATOM 255 SG CYS A 18 -6.431 3.511 -12.339 1.00 3.52 S ATOM 0 H CYS A 18 -3.587 2.535 -13.622 1.00 11.54 H new ATOM 0 HA CYS A 18 -4.761 1.495 -11.362 1.00 21.42 H new ATOM 0 HB2 CYS A 18 -5.669 2.128 -14.156 1.00 4.54 H new ATOM 0 HB3 CYS A 18 -6.775 1.258 -13.112 1.00 4.54 H new ATOM 260 N CYS A 19 -5.673 -0.877 -11.756 1.00 14.01 N ATOM 261 CA CYS A 19 -5.866 -2.322 -11.806 1.00 14.12 C ATOM 262 C CYS A 19 -6.557 -2.734 -13.103 1.00 4.11 C ATOM 263 O CYS A 19 -7.302 -1.954 -13.696 1.00 63.21 O ATOM 264 CB CYS A 19 -6.692 -2.789 -10.605 1.00 64.14 C ATOM 265 SG CYS A 19 -6.134 -2.109 -9.010 1.00 44.12 S ATOM 0 H CYS A 19 -6.220 -0.403 -11.037 1.00 14.01 H new ATOM 0 HA CYS A 19 -4.885 -2.796 -11.771 1.00 14.12 H new ATOM 0 HB2 CYS A 19 -7.734 -2.509 -10.763 1.00 64.14 H new ATOM 0 HB3 CYS A 19 -6.659 -3.877 -10.556 1.00 64.14 H new ATOM 270 N ARG A 20 -6.303 -3.964 -13.537 1.00 63.15 N ATOM 271 CA ARG A 20 -6.900 -4.479 -14.764 1.00 50.20 C ATOM 272 C ARG A 20 -8.334 -4.937 -14.521 1.00 71.41 C ATOM 273 O ARG A 20 -8.680 -5.375 -13.424 1.00 52.45 O ATOM 274 CB ARG A 20 -6.068 -5.642 -15.310 1.00 51.04 C ATOM 275 CG ARG A 20 -6.730 -6.372 -16.467 1.00 31.45 C ATOM 276 CD ARG A 20 -5.700 -6.920 -17.443 1.00 23.13 C ATOM 277 NE ARG A 20 -5.644 -8.379 -17.419 1.00 3.25 N ATOM 278 CZ ARG A 20 -6.579 -9.159 -17.949 1.00 61.34 C ATOM 279 NH1 ARG A 20 -7.637 -8.622 -18.542 1.00 2.35 N1+ ATOM 280 NH2 ARG A 20 -6.457 -10.478 -17.888 1.00 71.55 N ATOM 0 H ARG A 20 -5.688 -4.622 -13.058 1.00 63.15 H new ATOM 0 HA ARG A 20 -6.914 -3.673 -15.498 1.00 50.20 H new ATOM 0 HB2 ARG A 20 -5.099 -5.263 -15.637 1.00 51.04 H new ATOM 0 HB3 ARG A 20 -5.878 -6.351 -14.505 1.00 51.04 H new ATOM 0 HG2 ARG A 20 -7.339 -7.190 -16.082 1.00 31.45 H new ATOM 0 HG3 ARG A 20 -7.403 -5.692 -16.990 1.00 31.45 H new ATOM 0 HD2 ARG A 20 -5.941 -6.583 -18.451 1.00 23.13 H new ATOM 0 HD3 ARG A 20 -4.718 -6.516 -17.198 1.00 23.13 H new ATOM 0 HE ARG A 20 -4.843 -8.823 -16.971 1.00 3.25 H new ATOM 0 HH11 ARG A 20 -7.734 -7.608 -18.592 1.00 2.35 H new ATOM 0 HH12 ARG A 20 -8.354 -9.223 -18.948 1.00 2.35 H new ATOM 0 HH21 ARG A 20 -5.644 -10.895 -17.434 1.00 71.55 H new ATOM 0 HH22 ARG A 20 -7.176 -11.076 -18.295 1.00 71.55 H new ATOM 294 N GLY A 21 -9.167 -4.830 -15.551 1.00 41.01 N ATOM 295 CA GLY A 21 -10.555 -5.234 -15.429 1.00 33.54 C ATOM 296 C GLY A 21 -10.806 -6.620 -15.990 1.00 54.45 C ATOM 297 O GLY A 21 -9.867 -7.331 -16.349 1.00 2.41 O ATOM 0 H GLY A 21 -8.905 -4.470 -16.469 1.00 41.01 H new ATOM 0 HA2 GLY A 21 -10.846 -5.212 -14.379 1.00 33.54 H new ATOM 0 HA3 GLY A 21 -11.187 -4.515 -15.950 1.00 33.54 H new ATOM 301 N ASP A 22 -12.075 -7.005 -16.064 1.00 31.42 N ATOM 302 CA ASP A 22 -12.448 -8.316 -16.584 1.00 23.42 C ATOM 303 C ASP A 22 -12.329 -8.350 -18.105 1.00 70.11 C ATOM 304 O ASP A 22 -12.071 -9.399 -18.694 1.00 13.32 O ATOM 305 CB ASP A 22 -13.875 -8.669 -16.164 1.00 13.43 C ATOM 306 CG ASP A 22 -14.918 -7.938 -16.985 1.00 20.31 C ATOM 307 OD1 ASP A 22 -14.881 -6.690 -17.015 1.00 73.41 O1- ATOM 308 OD2 ASP A 22 -15.773 -8.614 -17.597 1.00 24.30 O ATOM 0 H ASP A 22 -12.863 -6.428 -15.771 1.00 31.42 H new ATOM 0 HA ASP A 22 -11.763 -9.054 -16.166 1.00 23.42 H new ATOM 0 HB2 ASP A 22 -14.025 -9.744 -16.265 1.00 13.43 H new ATOM 0 HB3 ASP A 22 -14.011 -8.426 -15.110 1.00 13.43 H new ATOM 313 N MET A 23 -12.520 -7.196 -18.735 1.00 4.40 N ATOM 314 CA MET A 23 -12.435 -7.094 -20.188 1.00 32.14 C ATOM 315 C MET A 23 -11.233 -6.253 -20.603 1.00 54.14 C ATOM 316 O MET A 23 -10.414 -6.683 -21.416 1.00 73.11 O ATOM 317 CB MET A 23 -13.719 -6.485 -20.753 1.00 54.31 C ATOM 318 CG MET A 23 -14.981 -7.211 -20.316 1.00 64.25 C ATOM 319 SD MET A 23 -15.761 -8.123 -21.662 1.00 32.43 S ATOM 320 CE MET A 23 -17.478 -7.677 -21.422 1.00 53.13 C ATOM 0 H MET A 23 -12.735 -6.318 -18.263 1.00 4.40 H new ATOM 0 HA MET A 23 -12.310 -8.098 -20.592 1.00 32.14 H new ATOM 0 HB2 MET A 23 -13.784 -5.442 -20.442 1.00 54.31 H new ATOM 0 HB3 MET A 23 -13.665 -6.491 -21.842 1.00 54.31 H new ATOM 0 HG2 MET A 23 -14.737 -7.901 -19.509 1.00 64.25 H new ATOM 0 HG3 MET A 23 -15.690 -6.488 -19.914 1.00 64.25 H new ATOM 0 HE1 MET A 23 -18.090 -8.165 -22.181 1.00 53.13 H new ATOM 0 HE2 MET A 23 -17.802 -7.998 -20.432 1.00 53.13 H new ATOM 0 HE3 MET A 23 -17.588 -6.596 -21.507 1.00 53.13 H new ATOM 330 N PHE A 24 -11.133 -5.053 -20.041 1.00 73.42 N ATOM 331 CA PHE A 24 -10.030 -4.151 -20.356 1.00 60.33 C ATOM 332 C PHE A 24 -9.637 -3.326 -19.133 1.00 14.43 C ATOM 333 O PHE A 24 -10.478 -2.994 -18.297 1.00 5.13 O ATOM 334 CB PHE A 24 -10.417 -3.222 -21.509 1.00 63.35 C ATOM 335 CG PHE A 24 -11.066 -3.935 -22.661 1.00 55.20 C ATOM 336 CD1 PHE A 24 -12.432 -4.164 -22.670 1.00 62.11 C ATOM 337 CD2 PHE A 24 -10.310 -4.377 -23.735 1.00 75.10 C ATOM 338 CE1 PHE A 24 -13.033 -4.820 -23.728 1.00 2.04 C ATOM 339 CE2 PHE A 24 -10.905 -5.031 -24.796 1.00 74.42 C ATOM 340 CZ PHE A 24 -12.267 -5.255 -24.792 1.00 20.41 C ATOM 0 H PHE A 24 -11.801 -4.682 -19.366 1.00 73.42 H new ATOM 0 HA PHE A 24 -9.173 -4.754 -20.656 1.00 60.33 H new ATOM 0 HB2 PHE A 24 -11.098 -2.457 -21.136 1.00 63.35 H new ATOM 0 HB3 PHE A 24 -9.525 -2.708 -21.866 1.00 63.35 H new ATOM 0 HD1 PHE A 24 -13.035 -3.826 -21.840 1.00 62.11 H new ATOM 0 HD2 PHE A 24 -9.243 -4.208 -23.742 1.00 75.10 H new ATOM 0 HE1 PHE A 24 -14.099 -4.992 -23.723 1.00 2.04 H new ATOM 0 HE2 PHE A 24 -10.305 -5.367 -25.629 1.00 74.42 H new ATOM 0 HZ PHE A 24 -12.733 -5.770 -25.619 1.00 20.41 H new ATOM 350 N LYS A 25 -8.354 -2.999 -19.037 1.00 74.21 N ATOM 351 CA LYS A 25 -7.846 -2.212 -17.918 1.00 65.24 C ATOM 352 C LYS A 25 -8.656 -0.932 -17.742 1.00 1.04 C ATOM 353 O LYS A 25 -9.428 -0.548 -18.621 1.00 73.41 O ATOM 354 CB LYS A 25 -6.371 -1.869 -18.137 1.00 31.12 C ATOM 355 CG LYS A 25 -6.150 -0.721 -19.106 1.00 52.44 C ATOM 356 CD LYS A 25 -4.998 -1.005 -20.055 1.00 73.13 C ATOM 357 CE LYS A 25 -4.662 0.212 -20.904 1.00 24.02 C ATOM 358 NZ LYS A 25 -3.430 0.000 -21.713 1.00 44.14 N1+ ATOM 0 H LYS A 25 -7.645 -3.266 -19.720 1.00 74.21 H new ATOM 0 HA LYS A 25 -7.943 -2.810 -17.012 1.00 65.24 H new ATOM 0 HB2 LYS A 25 -5.920 -1.616 -17.178 1.00 31.12 H new ATOM 0 HB3 LYS A 25 -5.853 -2.753 -18.510 1.00 31.12 H new ATOM 0 HG2 LYS A 25 -7.061 -0.548 -19.680 1.00 52.44 H new ATOM 0 HG3 LYS A 25 -5.946 0.193 -18.548 1.00 52.44 H new ATOM 0 HD2 LYS A 25 -4.120 -1.305 -19.483 1.00 73.13 H new ATOM 0 HD3 LYS A 25 -5.257 -1.842 -20.703 1.00 73.13 H new ATOM 0 HE2 LYS A 25 -5.498 0.435 -21.567 1.00 24.02 H new ATOM 0 HE3 LYS A 25 -4.528 1.080 -20.258 1.00 24.02 H new ATOM 0 HZ1 LYS A 25 -3.235 0.851 -22.278 1.00 44.14 H new ATOM 0 HZ2 LYS A 25 -2.627 -0.187 -21.080 1.00 44.14 H new ATOM 0 HZ3 LYS A 25 -3.567 -0.812 -22.348 1.00 44.14 H new ATOM 372 N TYR A 26 -8.474 -0.275 -16.602 1.00 61.11 N ATOM 373 CA TYR A 26 -9.189 0.963 -16.311 1.00 1.42 C ATOM 374 C TYR A 26 -8.407 2.174 -16.809 1.00 20.54 C ATOM 375 O TYR A 26 -7.196 2.103 -17.020 1.00 22.54 O ATOM 376 CB TYR A 26 -9.442 1.088 -14.807 1.00 34.15 C ATOM 377 CG TYR A 26 -10.290 -0.028 -14.241 1.00 3.15 C ATOM 378 CD1 TYR A 26 -11.456 -0.433 -14.877 1.00 32.24 C ATOM 379 CD2 TYR A 26 -9.923 -0.679 -13.069 1.00 74.21 C ATOM 380 CE1 TYR A 26 -12.234 -1.452 -14.363 1.00 53.20 C ATOM 381 CE2 TYR A 26 -10.694 -1.700 -12.548 1.00 54.22 C ATOM 382 CZ TYR A 26 -11.848 -2.083 -13.197 1.00 53.14 C ATOM 383 OH TYR A 26 -12.620 -3.099 -12.682 1.00 70.51 O ATOM 0 H TYR A 26 -7.838 -0.578 -15.864 1.00 61.11 H new ATOM 0 HA TYR A 26 -10.145 0.932 -16.833 1.00 1.42 H new ATOM 0 HB2 TYR A 26 -8.485 1.105 -14.286 1.00 34.15 H new ATOM 0 HB3 TYR A 26 -9.931 2.042 -14.607 1.00 34.15 H new ATOM 0 HD1 TYR A 26 -11.760 0.058 -15.790 1.00 32.24 H new ATOM 0 HD2 TYR A 26 -9.020 -0.382 -12.557 1.00 74.21 H new ATOM 0 HE1 TYR A 26 -13.139 -1.753 -14.870 1.00 53.20 H new ATOM 0 HE2 TYR A 26 -10.394 -2.196 -11.637 1.00 54.22 H new ATOM 0 HH TYR A 26 -12.209 -3.437 -11.859 1.00 70.51 H new ATOM 393 N VAL A 27 -9.109 3.288 -16.996 1.00 52.44 N ATOM 394 CA VAL A 27 -8.482 4.516 -17.468 1.00 21.04 C ATOM 395 C VAL A 27 -8.555 5.612 -16.411 1.00 24.33 C ATOM 396 O VAL A 27 -9.577 5.779 -15.744 1.00 74.24 O ATOM 397 CB VAL A 27 -9.144 5.022 -18.763 1.00 75.02 C ATOM 398 CG1 VAL A 27 -8.515 4.360 -19.979 1.00 50.45 C ATOM 399 CG2 VAL A 27 -10.644 4.774 -18.726 1.00 42.13 C ATOM 0 H VAL A 27 -10.112 3.364 -16.828 1.00 52.44 H new ATOM 0 HA VAL A 27 -7.437 4.280 -17.671 1.00 21.04 H new ATOM 0 HB VAL A 27 -8.978 6.097 -18.839 1.00 75.02 H new ATOM 0 HG11 VAL A 27 -8.996 4.730 -20.884 1.00 50.45 H new ATOM 0 HG12 VAL A 27 -7.451 4.595 -20.011 1.00 50.45 H new ATOM 0 HG13 VAL A 27 -8.647 3.280 -19.914 1.00 50.45 H new ATOM 0 HG21 VAL A 27 -11.096 5.138 -19.649 1.00 42.13 H new ATOM 0 HG22 VAL A 27 -10.834 3.705 -18.626 1.00 42.13 H new ATOM 0 HG23 VAL A 27 -11.079 5.301 -17.877 1.00 42.13 H new ATOM 409 N CYS A 28 -7.465 6.357 -16.262 1.00 13.32 N ATOM 410 CA CYS A 28 -7.405 7.438 -15.286 1.00 0.02 C ATOM 411 C CYS A 28 -7.932 8.739 -15.881 1.00 40.22 C ATOM 412 O CYS A 28 -7.563 9.120 -16.993 1.00 61.11 O ATOM 413 CB CYS A 28 -5.967 7.633 -14.797 1.00 0.43 C ATOM 414 SG CYS A 28 -5.727 9.113 -13.763 1.00 72.13 S ATOM 0 H CYS A 28 -6.611 6.232 -16.805 1.00 13.32 H new ATOM 0 HA CYS A 28 -8.036 7.165 -14.440 1.00 0.02 H new ATOM 0 HB2 CYS A 28 -5.666 6.753 -14.229 1.00 0.43 H new ATOM 0 HB3 CYS A 28 -5.306 7.696 -15.661 1.00 0.43 H new ATOM 419 N ASP A 29 -8.795 9.418 -15.135 1.00 0.02 N ATOM 420 CA ASP A 29 -9.373 10.679 -15.588 1.00 72.44 C ATOM 421 C ASP A 29 -9.021 11.813 -14.632 1.00 32.45 C ATOM 422 O ASP A 29 -9.172 11.685 -13.416 1.00 75.21 O ATOM 423 CB ASP A 29 -10.892 10.553 -15.713 1.00 12.13 C ATOM 424 CG ASP A 29 -11.324 10.093 -17.091 1.00 23.12 C ATOM 425 OD1 ASP A 29 -11.007 10.792 -18.075 1.00 61.51 O1- ATOM 426 OD2 ASP A 29 -11.981 9.035 -17.185 1.00 13.24 O ATOM 0 H ASP A 29 -9.111 9.117 -14.213 1.00 0.02 H new ATOM 0 HA ASP A 29 -8.954 10.911 -16.567 1.00 72.44 H new ATOM 0 HB2 ASP A 29 -11.258 9.848 -14.967 1.00 12.13 H new ATOM 0 HB3 ASP A 29 -11.353 11.516 -15.494 1.00 12.13 H new ATOM 431 N CYS A 30 -8.548 12.924 -15.187 1.00 30.34 N ATOM 432 CA CYS A 30 -8.172 14.082 -14.384 1.00 24.44 C ATOM 433 C CYS A 30 -9.175 15.217 -14.564 1.00 71.32 C ATOM 434 O CYS A 30 -9.840 15.315 -15.596 1.00 53.31 O ATOM 435 CB CYS A 30 -6.770 14.559 -14.766 1.00 44.11 C ATOM 436 SG CYS A 30 -5.424 13.576 -14.034 1.00 33.41 S ATOM 0 H CYS A 30 -8.416 13.047 -16.191 1.00 30.34 H new ATOM 0 HA CYS A 30 -8.174 13.783 -13.336 1.00 24.44 H new ATOM 0 HB2 CYS A 30 -6.673 14.536 -15.851 1.00 44.11 H new ATOM 0 HB3 CYS A 30 -6.655 15.598 -14.458 1.00 44.11 H new ATOM 441 N PHE A 31 -9.279 16.073 -13.553 1.00 35.24 N ATOM 442 CA PHE A 31 -10.201 17.202 -13.598 1.00 12.44 C ATOM 443 C PHE A 31 -9.614 18.413 -12.879 1.00 74.22 C ATOM 444 O PHE A 31 -8.699 18.283 -12.066 1.00 31.22 O ATOM 445 CB PHE A 31 -11.540 16.819 -12.965 1.00 53.31 C ATOM 446 CG PHE A 31 -12.215 15.661 -13.642 1.00 61.00 C ATOM 447 CD1 PHE A 31 -13.010 15.862 -14.759 1.00 1.34 C ATOM 448 CD2 PHE A 31 -12.053 14.371 -13.164 1.00 61.44 C ATOM 449 CE1 PHE A 31 -13.633 14.797 -15.384 1.00 32.13 C ATOM 450 CE2 PHE A 31 -12.672 13.302 -13.785 1.00 23.24 C ATOM 451 CZ PHE A 31 -13.462 13.517 -14.898 1.00 35.33 C ATOM 0 H PHE A 31 -8.736 16.006 -12.692 1.00 35.24 H new ATOM 0 HA PHE A 31 -10.363 17.465 -14.643 1.00 12.44 H new ATOM 0 HB2 PHE A 31 -11.379 16.572 -11.916 1.00 53.31 H new ATOM 0 HB3 PHE A 31 -12.205 17.682 -12.991 1.00 53.31 H new ATOM 0 HD1 PHE A 31 -13.145 16.861 -15.146 1.00 1.34 H new ATOM 0 HD2 PHE A 31 -11.435 14.198 -12.295 1.00 61.44 H new ATOM 0 HE1 PHE A 31 -14.253 14.967 -16.252 1.00 32.13 H new ATOM 0 HE2 PHE A 31 -12.538 12.301 -13.401 1.00 23.24 H new ATOM 0 HZ PHE A 31 -13.945 12.684 -15.387 1.00 35.33 H new ATOM 461 N TYR A 32 -10.146 19.591 -13.187 1.00 54.30 N ATOM 462 CA TYR A 32 -9.674 20.827 -12.573 1.00 4.32 C ATOM 463 C TYR A 32 -10.844 21.676 -12.088 1.00 33.41 C ATOM 464 O TYR A 32 -11.250 22.644 -12.730 1.00 61.03 O ATOM 465 CB TYR A 32 -8.829 21.624 -13.568 1.00 64.20 C ATOM 466 CG TYR A 32 -7.835 20.778 -14.332 1.00 33.33 C ATOM 467 CD1 TYR A 32 -6.670 20.322 -13.724 1.00 34.33 C ATOM 468 CD2 TYR A 32 -8.059 20.435 -15.659 1.00 11.11 C ATOM 469 CE1 TYR A 32 -5.759 19.550 -14.419 1.00 71.32 C ATOM 470 CE2 TYR A 32 -7.154 19.663 -16.360 1.00 64.03 C ATOM 471 CZ TYR A 32 -6.004 19.223 -15.736 1.00 3.23 C ATOM 472 OH TYR A 32 -5.099 18.453 -16.430 1.00 41.40 O ATOM 0 H TYR A 32 -10.904 19.716 -13.858 1.00 54.30 H new ATOM 0 HA TYR A 32 -9.059 20.564 -11.712 1.00 4.32 H new ATOM 0 HB2 TYR A 32 -9.491 22.122 -14.277 1.00 64.20 H new ATOM 0 HB3 TYR A 32 -8.291 22.406 -13.031 1.00 64.20 H new ATOM 0 HD1 TYR A 32 -6.475 20.575 -12.693 1.00 34.33 H new ATOM 0 HD2 TYR A 32 -8.957 20.778 -16.151 1.00 11.11 H new ATOM 0 HE1 TYR A 32 -4.859 19.204 -13.933 1.00 71.32 H new ATOM 0 HE2 TYR A 32 -7.345 19.405 -17.391 1.00 64.03 H new ATOM 0 HH TYR A 32 -5.422 18.313 -17.345 1.00 41.40 H new ATOM 482 N PRO A 33 -11.401 21.306 -10.924 1.00 12.43 N ATOM 483 CA PRO A 33 -12.531 22.020 -10.325 1.00 62.13 C ATOM 484 C PRO A 33 -12.138 23.400 -9.811 1.00 41.52 C ATOM 485 O PRO A 33 -11.958 23.596 -8.608 1.00 21.12 O ATOM 486 CB PRO A 33 -12.947 21.114 -9.163 1.00 52.53 C ATOM 487 CG PRO A 33 -11.714 20.355 -8.814 1.00 2.51 C ATOM 488 CD PRO A 33 -10.968 20.162 -10.105 1.00 60.44 C ATOM 0 HA PRO A 33 -13.327 22.203 -11.047 1.00 62.13 H new ATOM 0 HB2 PRO A 33 -13.306 21.697 -8.315 1.00 52.53 H new ATOM 0 HB3 PRO A 33 -13.756 20.443 -9.454 1.00 52.53 H new ATOM 0 HG2 PRO A 33 -11.109 20.904 -8.092 1.00 2.51 H new ATOM 0 HG3 PRO A 33 -11.962 19.396 -8.359 1.00 2.51 H new ATOM 0 HD2 PRO A 33 -9.889 20.165 -9.950 1.00 60.44 H new ATOM 0 HD3 PRO A 33 -11.220 19.212 -10.576 1.00 60.44 H new ATOM 496 N GLU A 34 -12.006 24.354 -10.727 1.00 62.33 N ATOM 497 CA GLU A 34 -11.633 25.716 -10.364 1.00 54.52 C ATOM 498 C GLU A 34 -10.240 25.751 -9.742 1.00 40.43 C ATOM 499 O GLU A 34 -9.949 26.592 -8.892 1.00 3.14 O ATOM 500 CB GLU A 34 -12.654 26.305 -9.388 1.00 1.04 C ATOM 501 CG GLU A 34 -14.085 26.242 -9.893 1.00 10.22 C ATOM 502 CD GLU A 34 -14.998 25.463 -8.966 1.00 3.51 C ATOM 503 OE1 GLU A 34 -15.530 26.068 -8.011 1.00 34.24 O ATOM 504 OE2 GLU A 34 -15.181 24.248 -9.194 1.00 41.44 O1- ATOM 0 H GLU A 34 -12.152 24.209 -11.726 1.00 62.33 H new ATOM 0 HA GLU A 34 -11.621 26.317 -11.273 1.00 54.52 H new ATOM 0 HB2 GLU A 34 -12.588 25.771 -8.440 1.00 1.04 H new ATOM 0 HB3 GLU A 34 -12.394 27.344 -9.187 1.00 1.04 H new ATOM 0 HG2 GLU A 34 -14.470 27.255 -10.009 1.00 10.22 H new ATOM 0 HG3 GLU A 34 -14.098 25.781 -10.881 1.00 10.22 H new ATOM 511 N GLY A 35 -9.382 24.830 -10.172 1.00 63.15 N ATOM 512 CA GLY A 35 -8.031 24.772 -9.648 1.00 63.23 C ATOM 513 C GLY A 35 -7.111 23.928 -10.506 1.00 34.44 C ATOM 514 O GLY A 35 -6.633 22.882 -10.070 1.00 12.21 O ATOM 0 H GLY A 35 -9.600 24.123 -10.874 1.00 63.15 H new ATOM 0 HA2 GLY A 35 -7.629 25.783 -9.576 1.00 63.23 H new ATOM 0 HA3 GLY A 35 -8.054 24.365 -8.637 1.00 63.23 H new ATOM 518 N GLU A 36 -6.865 24.382 -11.732 1.00 31.22 N ATOM 519 CA GLU A 36 -5.999 23.657 -12.654 1.00 34.52 C ATOM 520 C GLU A 36 -4.531 23.844 -12.282 1.00 11.51 C ATOM 521 O GLU A 36 -3.745 22.897 -12.315 1.00 41.32 O ATOM 522 CB GLU A 36 -6.236 24.130 -14.089 1.00 24.12 C ATOM 523 CG GLU A 36 -6.021 25.621 -14.283 1.00 41.44 C ATOM 524 CD GLU A 36 -4.639 25.947 -14.818 1.00 12.33 C ATOM 525 OE1 GLU A 36 -3.775 25.046 -14.817 1.00 12.22 O ATOM 526 OE2 GLU A 36 -4.424 27.103 -15.239 1.00 64.20 O1- ATOM 0 H GLU A 36 -7.253 25.247 -12.108 1.00 31.22 H new ATOM 0 HA GLU A 36 -6.242 22.597 -12.583 1.00 34.52 H new ATOM 0 HB2 GLU A 36 -5.568 23.586 -14.757 1.00 24.12 H new ATOM 0 HB3 GLU A 36 -7.255 23.878 -14.382 1.00 24.12 H new ATOM 0 HG2 GLU A 36 -6.773 26.006 -14.972 1.00 41.44 H new ATOM 0 HG3 GLU A 36 -6.168 26.132 -13.332 1.00 41.44 H new ATOM 533 N ASP A 37 -4.168 25.073 -11.929 1.00 14.25 N ATOM 534 CA ASP A 37 -2.795 25.385 -11.550 1.00 33.44 C ATOM 535 C ASP A 37 -2.624 25.335 -10.035 1.00 61.22 C ATOM 536 O ASP A 37 -1.627 25.815 -9.495 1.00 44.45 O ATOM 537 CB ASP A 37 -2.400 26.767 -12.075 1.00 73.21 C ATOM 538 CG ASP A 37 -0.936 26.845 -12.456 1.00 34.43 C ATOM 539 OD1 ASP A 37 -0.533 26.150 -13.414 1.00 22.00 O ATOM 540 OD2 ASP A 37 -0.190 27.601 -11.798 1.00 32.31 O1- ATOM 0 H ASP A 37 -4.805 25.869 -11.898 1.00 14.25 H new ATOM 0 HA ASP A 37 -2.142 24.635 -11.996 1.00 33.44 H new ATOM 0 HB2 ASP A 37 -3.012 27.011 -12.944 1.00 73.21 H new ATOM 0 HB3 ASP A 37 -2.615 27.517 -11.313 1.00 73.21 H new ATOM 545 N LYS A 38 -3.605 24.753 -9.354 1.00 22.12 N ATOM 546 CA LYS A 38 -3.565 24.640 -7.900 1.00 51.15 C ATOM 547 C LYS A 38 -3.454 23.180 -7.471 1.00 70.31 C ATOM 548 O LYS A 38 -2.461 22.773 -6.869 1.00 2.13 O ATOM 549 CB LYS A 38 -4.817 25.270 -7.284 1.00 64.50 C ATOM 550 CG LYS A 38 -4.692 26.765 -7.051 1.00 2.00 C ATOM 551 CD LYS A 38 -5.077 27.558 -8.288 1.00 1.03 C ATOM 552 CE LYS A 38 -3.872 28.248 -8.907 1.00 54.42 C ATOM 553 NZ LYS A 38 -3.483 29.470 -8.149 1.00 21.14 N1+ ATOM 0 H LYS A 38 -4.438 24.352 -9.785 1.00 22.12 H new ATOM 0 HA LYS A 38 -2.684 25.174 -7.543 1.00 51.15 H new ATOM 0 HB2 LYS A 38 -5.668 25.083 -7.939 1.00 64.50 H new ATOM 0 HB3 LYS A 38 -5.031 24.779 -6.335 1.00 64.50 H new ATOM 0 HG2 LYS A 38 -5.330 27.058 -6.217 1.00 2.00 H new ATOM 0 HG3 LYS A 38 -3.667 27.005 -6.768 1.00 2.00 H new ATOM 0 HD2 LYS A 38 -5.532 26.892 -9.021 1.00 1.03 H new ATOM 0 HD3 LYS A 38 -5.828 28.303 -8.025 1.00 1.03 H new ATOM 0 HE2 LYS A 38 -3.031 27.555 -8.935 1.00 54.42 H new ATOM 0 HE3 LYS A 38 -4.098 28.517 -9.939 1.00 54.42 H new ATOM 0 HZ1 LYS A 38 -2.658 29.912 -8.602 1.00 21.14 H new ATOM 0 HZ2 LYS A 38 -4.276 30.142 -8.144 1.00 21.14 H new ATOM 0 HZ3 LYS A 38 -3.243 29.210 -7.171 1.00 21.14 H new ATOM 567 N THR A 39 -4.480 22.396 -7.786 1.00 72.44 N ATOM 568 CA THR A 39 -4.498 20.982 -7.434 1.00 64.31 C ATOM 569 C THR A 39 -5.500 20.215 -8.288 1.00 44.10 C ATOM 570 O THR A 39 -6.705 20.275 -8.051 1.00 21.43 O ATOM 571 CB THR A 39 -4.845 20.778 -5.947 1.00 12.11 C ATOM 572 OG1 THR A 39 -4.396 21.900 -5.181 1.00 0.23 O ATOM 573 CG2 THR A 39 -4.207 19.504 -5.412 1.00 25.41 C ATOM 0 H THR A 39 -5.310 22.717 -8.285 1.00 72.44 H new ATOM 0 HA THR A 39 -3.496 20.597 -7.622 1.00 64.31 H new ATOM 0 HB THR A 39 -5.928 20.688 -5.858 1.00 12.11 H new ATOM 0 HG1 THR A 39 -4.622 21.763 -4.237 1.00 0.23 H new ATOM 0 HG21 THR A 39 -4.466 19.381 -4.360 1.00 25.41 H new ATOM 0 HG22 THR A 39 -4.574 18.648 -5.978 1.00 25.41 H new ATOM 0 HG23 THR A 39 -3.124 19.569 -5.514 1.00 25.41 H new ATOM 581 N GLU A 40 -4.993 19.492 -9.282 1.00 34.33 N ATOM 582 CA GLU A 40 -5.845 18.713 -10.173 1.00 53.02 C ATOM 583 C GLU A 40 -6.337 17.444 -9.481 1.00 1.15 C ATOM 584 O GLU A 40 -5.572 16.757 -8.804 1.00 21.40 O ATOM 585 CB GLU A 40 -5.089 18.350 -11.452 1.00 75.52 C ATOM 586 CG GLU A 40 -4.160 17.158 -11.292 1.00 31.14 C ATOM 587 CD GLU A 40 -3.113 17.374 -10.217 1.00 11.43 C ATOM 588 OE1 GLU A 40 -2.463 18.440 -10.230 1.00 75.02 O ATOM 589 OE2 GLU A 40 -2.943 16.478 -9.364 1.00 4.51 O1- ATOM 0 H GLU A 40 -3.996 19.430 -9.490 1.00 34.33 H new ATOM 0 HA GLU A 40 -6.709 19.324 -10.434 1.00 53.02 H new ATOM 0 HB2 GLU A 40 -5.809 18.135 -12.241 1.00 75.52 H new ATOM 0 HB3 GLU A 40 -4.507 19.212 -11.777 1.00 75.52 H new ATOM 0 HG2 GLU A 40 -4.749 16.274 -11.048 1.00 31.14 H new ATOM 0 HG3 GLU A 40 -3.664 16.959 -12.242 1.00 31.14 H new ATOM 596 N VAL A 41 -7.618 17.140 -9.658 1.00 25.11 N ATOM 597 CA VAL A 41 -8.214 15.953 -9.053 1.00 63.31 C ATOM 598 C VAL A 41 -8.405 14.848 -10.084 1.00 10.40 C ATOM 599 O VAL A 41 -9.174 14.997 -11.036 1.00 73.10 O ATOM 600 CB VAL A 41 -9.572 16.277 -8.403 1.00 34.23 C ATOM 601 CG1 VAL A 41 -10.059 15.100 -7.571 1.00 10.52 C ATOM 602 CG2 VAL A 41 -9.471 17.535 -7.555 1.00 51.50 C ATOM 0 H VAL A 41 -8.264 17.699 -10.215 1.00 25.11 H new ATOM 0 HA VAL A 41 -7.524 15.609 -8.282 1.00 63.31 H new ATOM 0 HB VAL A 41 -10.300 16.458 -9.194 1.00 34.23 H new ATOM 0 HG11 VAL A 41 -11.020 15.347 -7.119 1.00 10.52 H new ATOM 0 HG12 VAL A 41 -10.173 14.225 -8.211 1.00 10.52 H new ATOM 0 HG13 VAL A 41 -9.334 14.884 -6.786 1.00 10.52 H new ATOM 0 HG21 VAL A 41 -10.440 17.748 -7.104 1.00 51.50 H new ATOM 0 HG22 VAL A 41 -8.730 17.386 -6.770 1.00 51.50 H new ATOM 0 HG23 VAL A 41 -9.171 18.374 -8.183 1.00 51.50 H new ATOM 612 N CYS A 42 -7.702 13.737 -9.891 1.00 63.11 N ATOM 613 CA CYS A 42 -7.795 12.604 -10.804 1.00 33.11 C ATOM 614 C CYS A 42 -8.345 11.373 -10.089 1.00 24.30 C ATOM 615 O CYS A 42 -8.126 11.188 -8.892 1.00 41.24 O ATOM 616 CB CYS A 42 -6.421 12.290 -11.400 1.00 13.43 C ATOM 617 SG CYS A 42 -5.534 13.749 -12.032 1.00 71.02 S ATOM 0 H CYS A 42 -7.061 13.597 -9.110 1.00 63.11 H new ATOM 0 HA CYS A 42 -8.481 12.872 -11.608 1.00 33.11 H new ATOM 0 HB2 CYS A 42 -5.808 11.807 -10.639 1.00 13.43 H new ATOM 0 HB3 CYS A 42 -6.544 11.573 -12.212 1.00 13.43 H new ATOM 622 N SER A 43 -9.060 10.535 -10.832 1.00 33.21 N ATOM 623 CA SER A 43 -9.645 9.324 -10.270 1.00 3.32 C ATOM 624 C SER A 43 -9.746 8.228 -11.328 1.00 44.25 C ATOM 625 O SER A 43 -9.944 8.506 -12.510 1.00 64.35 O ATOM 626 CB SER A 43 -11.030 9.620 -9.693 1.00 31.44 C ATOM 627 OG SER A 43 -11.819 10.353 -10.614 1.00 73.10 O ATOM 0 H SER A 43 -9.248 10.673 -11.825 1.00 33.21 H new ATOM 0 HA SER A 43 -8.994 8.974 -9.469 1.00 3.32 H new ATOM 0 HB2 SER A 43 -11.531 8.685 -9.443 1.00 31.44 H new ATOM 0 HB3 SER A 43 -10.928 10.184 -8.766 1.00 31.44 H new ATOM 0 HG SER A 43 -12.700 10.528 -10.223 1.00 73.10 H new ATOM 633 N CYS A 44 -9.608 6.980 -10.892 1.00 21.04 N ATOM 634 CA CYS A 44 -9.684 5.841 -11.799 1.00 14.05 C ATOM 635 C CYS A 44 -11.111 5.633 -12.295 1.00 31.12 C ATOM 636 O CYS A 44 -12.059 5.644 -11.509 1.00 32.05 O ATOM 637 CB CYS A 44 -9.186 4.573 -11.101 1.00 42.14 C ATOM 638 SG CYS A 44 -8.410 3.363 -12.220 1.00 5.14 S ATOM 0 H CYS A 44 -9.443 6.732 -9.916 1.00 21.04 H new ATOM 0 HA CYS A 44 -9.047 6.051 -12.658 1.00 14.05 H new ATOM 0 HB2 CYS A 44 -8.467 4.854 -10.332 1.00 42.14 H new ATOM 0 HB3 CYS A 44 -10.025 4.097 -10.594 1.00 42.14 H new ATOM 643 N GLN A 45 -11.256 5.445 -13.603 1.00 54.21 N ATOM 644 CA GLN A 45 -12.568 5.237 -14.204 1.00 24.24 C ATOM 645 C GLN A 45 -12.504 4.174 -15.295 1.00 14.13 C ATOM 646 O GLN A 45 -11.425 3.697 -15.647 1.00 43.35 O ATOM 647 CB GLN A 45 -13.102 6.547 -14.782 1.00 53.33 C ATOM 648 CG GLN A 45 -13.474 7.573 -13.724 1.00 50.23 C ATOM 649 CD GLN A 45 -14.955 7.894 -13.716 1.00 72.23 C ATOM 650 OE1 GLN A 45 -15.598 7.941 -14.766 1.00 70.31 O ATOM 651 NE2 GLN A 45 -15.507 8.116 -12.529 1.00 44.21 N ATOM 0 H GLN A 45 -10.481 5.432 -14.266 1.00 54.21 H new ATOM 0 HA GLN A 45 -13.246 4.891 -13.424 1.00 24.24 H new ATOM 0 HB2 GLN A 45 -12.349 6.976 -15.443 1.00 53.33 H new ATOM 0 HB3 GLN A 45 -13.979 6.334 -15.393 1.00 53.33 H new ATOM 0 HG2 GLN A 45 -13.182 7.199 -12.743 1.00 50.23 H new ATOM 0 HG3 GLN A 45 -12.909 8.489 -13.897 1.00 50.23 H new ATOM 0 HE21 GLN A 45 -14.937 8.067 -11.684 1.00 44.21 H new ATOM 0 HE22 GLN A 45 -16.501 8.336 -12.462 1.00 44.21 H new ATOM 660 N GLN A 46 -13.666 3.806 -15.826 1.00 12.14 N ATOM 661 CA GLN A 46 -13.740 2.798 -16.877 1.00 41.42 C ATOM 662 C GLN A 46 -13.763 3.450 -18.255 1.00 5.14 C ATOM 663 O GLN A 46 -14.332 4.524 -18.453 1.00 24.54 O ATOM 664 CB GLN A 46 -14.984 1.928 -16.691 1.00 11.10 C ATOM 665 CG GLN A 46 -15.055 1.252 -15.331 1.00 25.01 C ATOM 666 CD GLN A 46 -16.223 0.291 -15.218 1.00 42.04 C ATOM 667 OE1 GLN A 46 -16.059 -0.921 -15.354 1.00 14.30 O ATOM 668 NE2 GLN A 46 -17.411 0.829 -14.968 1.00 63.22 N ATOM 0 H GLN A 46 -14.568 4.191 -15.546 1.00 12.14 H new ATOM 0 HA GLN A 46 -12.852 2.170 -16.807 1.00 41.42 H new ATOM 0 HB2 GLN A 46 -15.872 2.545 -16.828 1.00 11.10 H new ATOM 0 HB3 GLN A 46 -15.003 1.164 -17.469 1.00 11.10 H new ATOM 0 HG2 GLN A 46 -14.126 0.712 -15.149 1.00 25.01 H new ATOM 0 HG3 GLN A 46 -15.139 2.013 -14.555 1.00 25.01 H new ATOM 0 HE21 GLN A 46 -17.501 1.840 -14.862 1.00 63.22 H new ATOM 0 HE22 GLN A 46 -18.233 0.232 -14.881 1.00 63.22 H new ATOM 677 N PRO A 47 -13.128 2.788 -19.235 1.00 3.11 N ATOM 678 CA PRO A 47 -13.063 3.285 -20.613 1.00 71.54 C ATOM 679 C PRO A 47 -14.414 3.227 -21.316 1.00 24.42 C ATOM 680 O PRO A 47 -15.371 2.652 -20.796 1.00 63.14 O ATOM 681 CB PRO A 47 -12.069 2.334 -21.284 1.00 51.52 C ATOM 682 CG PRO A 47 -12.148 1.078 -20.487 1.00 4.44 C ATOM 683 CD PRO A 47 -12.428 1.503 -19.072 1.00 73.10 C ATOM 0 HA PRO A 47 -12.768 4.333 -20.655 1.00 71.54 H new ATOM 0 HB2 PRO A 47 -12.332 2.158 -22.327 1.00 51.52 H new ATOM 0 HB3 PRO A 47 -11.060 2.746 -21.275 1.00 51.52 H new ATOM 0 HG2 PRO A 47 -12.937 0.427 -20.862 1.00 4.44 H new ATOM 0 HG3 PRO A 47 -11.215 0.517 -20.549 1.00 4.44 H new ATOM 0 HD2 PRO A 47 -13.045 0.773 -18.548 1.00 73.10 H new ATOM 0 HD3 PRO A 47 -11.509 1.616 -18.497 1.00 73.10 H new ATOM 691 N LYS A 48 -14.486 3.825 -22.499 1.00 12.23 N ATOM 692 CA LYS A 48 -15.720 3.841 -23.276 1.00 53.34 C ATOM 693 C LYS A 48 -16.199 2.422 -23.566 1.00 4.31 C ATOM 694 O LYS A 48 -17.397 2.174 -23.692 1.00 21.32 O ATOM 695 CB LYS A 48 -15.511 4.599 -24.589 1.00 22.12 C ATOM 696 CG LYS A 48 -16.661 5.526 -24.945 1.00 65.34 C ATOM 697 CD LYS A 48 -16.591 6.826 -24.161 1.00 73.41 C ATOM 698 CE LYS A 48 -16.003 7.951 -24.998 1.00 25.03 C ATOM 699 NZ LYS A 48 -16.372 9.291 -24.464 1.00 31.44 N1+ ATOM 0 H LYS A 48 -13.703 4.306 -22.942 1.00 12.23 H new ATOM 0 HA LYS A 48 -16.483 4.350 -22.688 1.00 53.34 H new ATOM 0 HB2 LYS A 48 -14.593 5.182 -24.520 1.00 22.12 H new ATOM 0 HB3 LYS A 48 -15.372 3.880 -25.396 1.00 22.12 H new ATOM 0 HG2 LYS A 48 -16.638 5.742 -26.013 1.00 65.34 H new ATOM 0 HG3 LYS A 48 -17.608 5.027 -24.741 1.00 65.34 H new ATOM 0 HD2 LYS A 48 -17.590 7.104 -23.826 1.00 73.41 H new ATOM 0 HD3 LYS A 48 -15.984 6.681 -23.267 1.00 73.41 H new ATOM 0 HE2 LYS A 48 -14.917 7.856 -25.022 1.00 25.03 H new ATOM 0 HE3 LYS A 48 -16.354 7.860 -26.026 1.00 25.03 H new ATOM 0 HZ1 LYS A 48 -15.952 10.031 -25.062 1.00 31.44 H new ATOM 0 HZ2 LYS A 48 -17.407 9.392 -24.464 1.00 31.44 H new ATOM 0 HZ3 LYS A 48 -16.015 9.388 -23.492 1.00 31.44 H new ATOM 713 N SER A 49 -15.253 1.493 -23.669 1.00 23.35 N ATOM 714 CA SER A 49 -15.578 0.098 -23.947 1.00 62.00 C ATOM 715 C SER A 49 -16.321 -0.530 -22.771 1.00 55.31 C ATOM 716 O SER A 49 -17.422 -1.058 -22.929 1.00 25.21 O ATOM 717 CB SER A 49 -14.304 -0.695 -24.243 1.00 71.41 C ATOM 718 OG SER A 49 -14.608 -2.030 -24.606 1.00 11.51 O ATOM 0 H SER A 49 -14.256 1.681 -23.564 1.00 23.35 H new ATOM 0 HA SER A 49 -16.227 0.068 -24.822 1.00 62.00 H new ATOM 0 HB2 SER A 49 -13.750 -0.213 -25.049 1.00 71.41 H new ATOM 0 HB3 SER A 49 -13.657 -0.692 -23.365 1.00 71.41 H new ATOM 0 HG SER A 49 -13.970 -2.639 -24.178 1.00 11.51 H new ATOM 724 N HIS A 50 -15.709 -0.470 -21.593 1.00 54.05 N ATOM 725 CA HIS A 50 -16.311 -1.033 -20.390 1.00 65.15 C ATOM 726 C HIS A 50 -17.660 -0.382 -20.102 1.00 50.32 C ATOM 727 O HIS A 50 -18.616 -1.054 -19.714 1.00 30.13 O ATOM 728 CB HIS A 50 -15.377 -0.849 -19.193 1.00 4.13 C ATOM 729 CG HIS A 50 -14.860 -2.139 -18.634 1.00 24.14 C ATOM 730 ND1 HIS A 50 -15.257 -2.644 -17.414 1.00 34.43 N ATOM 731 CD2 HIS A 50 -13.972 -3.029 -19.136 1.00 71.31 C ATOM 732 CE1 HIS A 50 -14.635 -3.787 -17.189 1.00 43.52 C ATOM 733 NE2 HIS A 50 -13.850 -4.044 -18.220 1.00 15.13 N ATOM 0 H HIS A 50 -14.797 -0.037 -21.446 1.00 54.05 H new ATOM 0 HA HIS A 50 -16.470 -2.098 -20.557 1.00 65.15 H new ATOM 0 HB2 HIS A 50 -14.533 -0.228 -19.493 1.00 4.13 H new ATOM 0 HB3 HIS A 50 -15.907 -0.309 -18.408 1.00 4.13 H new ATOM 0 HD1 HIS A 50 -15.927 -2.203 -16.783 1.00 34.43 H new ATOM 0 HD2 HIS A 50 -13.456 -2.954 -20.082 1.00 71.31 H new ATOM 0 HE1 HIS A 50 -14.749 -4.406 -16.312 1.00 43.52 H new ATOM 741 N LYS A 51 -17.731 0.931 -20.293 1.00 44.12 N ATOM 742 CA LYS A 51 -18.963 1.675 -20.055 1.00 2.21 C ATOM 743 C LYS A 51 -20.076 1.193 -20.979 1.00 62.25 C ATOM 744 O LYS A 51 -21.122 0.734 -20.519 1.00 4.31 O ATOM 745 CB LYS A 51 -18.726 3.172 -20.260 1.00 12.33 C ATOM 746 CG LYS A 51 -17.890 3.813 -19.166 1.00 45.42 C ATOM 747 CD LYS A 51 -17.299 5.138 -19.618 1.00 53.44 C ATOM 748 CE LYS A 51 -18.383 6.176 -19.864 1.00 5.03 C ATOM 749 NZ LYS A 51 -17.959 7.535 -19.424 1.00 60.40 N1+ ATOM 0 H LYS A 51 -16.949 1.503 -20.612 1.00 44.12 H new ATOM 0 HA LYS A 51 -19.271 1.501 -19.024 1.00 2.21 H new ATOM 0 HB2 LYS A 51 -18.232 3.325 -21.219 1.00 12.33 H new ATOM 0 HB3 LYS A 51 -19.689 3.679 -20.313 1.00 12.33 H new ATOM 0 HG2 LYS A 51 -18.507 3.972 -18.282 1.00 45.42 H new ATOM 0 HG3 LYS A 51 -17.087 3.135 -18.877 1.00 45.42 H new ATOM 0 HD2 LYS A 51 -16.606 5.506 -18.861 1.00 53.44 H new ATOM 0 HD3 LYS A 51 -16.723 4.988 -20.531 1.00 53.44 H new ATOM 0 HE2 LYS A 51 -18.630 6.198 -20.925 1.00 5.03 H new ATOM 0 HE3 LYS A 51 -19.289 5.888 -19.331 1.00 5.03 H new ATOM 0 HZ1 LYS A 51 -18.725 8.214 -19.608 1.00 60.40 H new ATOM 0 HZ2 LYS A 51 -17.747 7.520 -18.406 1.00 60.40 H new ATOM 0 HZ3 LYS A 51 -17.109 7.821 -19.950 1.00 60.40 H new ATOM 763 N ILE A 52 -19.844 1.300 -22.283 1.00 51.42 N ATOM 764 CA ILE A 52 -20.827 0.872 -23.271 1.00 21.10 C ATOM 765 C ILE A 52 -21.194 -0.596 -23.082 1.00 22.31 C ATOM 766 O ILE A 52 -22.371 -0.948 -23.009 1.00 23.35 O ATOM 767 CB ILE A 52 -20.309 1.080 -24.707 1.00 1.14 C ATOM 768 CG1 ILE A 52 -19.983 2.555 -24.946 1.00 34.40 C ATOM 769 CG2 ILE A 52 -21.336 0.588 -25.715 1.00 63.31 C ATOM 770 CD1 ILE A 52 -19.020 2.782 -26.090 1.00 44.33 C ATOM 0 H ILE A 52 -18.984 1.679 -22.680 1.00 51.42 H new ATOM 0 HA ILE A 52 -21.714 1.487 -23.121 1.00 21.10 H new ATOM 0 HB ILE A 52 -19.395 0.501 -24.836 1.00 1.14 H new ATOM 0 HG12 ILE A 52 -20.908 3.095 -25.147 1.00 34.40 H new ATOM 0 HG13 ILE A 52 -19.559 2.977 -24.035 1.00 34.40 H new ATOM 0 HG21 ILE A 52 -20.957 0.741 -26.725 1.00 63.31 H new ATOM 0 HG22 ILE A 52 -21.523 -0.474 -25.555 1.00 63.31 H new ATOM 0 HG23 ILE A 52 -22.265 1.143 -25.588 1.00 63.31 H new ATOM 0 HD11 ILE A 52 -18.834 3.850 -26.202 1.00 44.33 H new ATOM 0 HD12 ILE A 52 -18.081 2.270 -25.882 1.00 44.33 H new ATOM 0 HD13 ILE A 52 -19.451 2.390 -27.011 1.00 44.33 H new ATOM 782 N ALA A 53 -20.178 -1.448 -23.001 1.00 71.32 N ATOM 783 CA ALA A 53 -20.392 -2.878 -22.817 1.00 32.22 C ATOM 784 C ALA A 53 -21.278 -3.149 -21.605 1.00 14.34 C ATOM 785 O ALA A 53 -22.270 -3.872 -21.699 1.00 21.31 O ATOM 786 CB ALA A 53 -19.061 -3.598 -22.670 1.00 63.40 C ATOM 0 H ALA A 53 -19.198 -1.173 -23.060 1.00 71.32 H new ATOM 0 HA ALA A 53 -20.902 -3.259 -23.701 1.00 32.22 H new ATOM 0 HB1 ALA A 53 -19.238 -4.665 -22.533 1.00 63.40 H new ATOM 0 HB2 ALA A 53 -18.462 -3.441 -23.567 1.00 63.40 H new ATOM 0 HB3 ALA A 53 -18.528 -3.205 -21.804 1.00 63.40 H new ATOM 792 N GLU A 54 -20.914 -2.562 -20.469 1.00 2.43 N ATOM 793 CA GLU A 54 -21.676 -2.743 -19.238 1.00 2.15 C ATOM 794 C GLU A 54 -23.127 -2.312 -19.430 1.00 14.44 C ATOM 795 O GLU A 54 -24.052 -2.989 -18.980 1.00 22.50 O ATOM 796 CB GLU A 54 -21.041 -1.943 -18.098 1.00 25.22 C ATOM 797 CG GLU A 54 -19.993 -2.721 -17.320 1.00 55.23 C ATOM 798 CD GLU A 54 -20.531 -3.281 -16.018 1.00 71.55 C ATOM 799 OE1 GLU A 54 -20.772 -2.488 -15.084 1.00 2.15 O1- ATOM 800 OE2 GLU A 54 -20.708 -4.514 -15.932 1.00 60.22 O ATOM 0 H GLU A 54 -20.098 -1.958 -20.375 1.00 2.43 H new ATOM 0 HA GLU A 54 -21.660 -3.802 -18.982 1.00 2.15 H new ATOM 0 HB2 GLU A 54 -20.583 -1.043 -18.508 1.00 25.22 H new ATOM 0 HB3 GLU A 54 -21.824 -1.619 -17.413 1.00 25.22 H new ATOM 0 HG2 GLU A 54 -19.621 -3.539 -17.937 1.00 55.23 H new ATOM 0 HG3 GLU A 54 -19.145 -2.070 -17.108 1.00 55.23 H new ATOM 807 N LYS A 55 -23.319 -1.181 -20.100 1.00 42.04 N ATOM 808 CA LYS A 55 -24.657 -0.659 -20.352 1.00 62.21 C ATOM 809 C LYS A 55 -25.503 -1.675 -21.113 1.00 74.32 C ATOM 810 O LYS A 55 -26.609 -2.015 -20.690 1.00 61.41 O ATOM 811 CB LYS A 55 -24.575 0.647 -21.146 1.00 42.01 C ATOM 812 CG LYS A 55 -25.097 1.855 -20.386 1.00 50.53 C ATOM 813 CD LYS A 55 -24.050 2.411 -19.435 1.00 25.35 C ATOM 814 CE LYS A 55 -24.649 3.437 -18.486 1.00 62.01 C ATOM 815 NZ LYS A 55 -23.776 4.634 -18.341 1.00 10.45 N1+ ATOM 0 H LYS A 55 -22.565 -0.608 -20.478 1.00 42.04 H new ATOM 0 HA LYS A 55 -25.131 -0.465 -19.390 1.00 62.21 H new ATOM 0 HB2 LYS A 55 -23.538 0.826 -21.428 1.00 42.01 H new ATOM 0 HB3 LYS A 55 -25.142 0.537 -22.070 1.00 42.01 H new ATOM 0 HG2 LYS A 55 -25.396 2.629 -21.093 1.00 50.53 H new ATOM 0 HG3 LYS A 55 -25.988 1.575 -19.824 1.00 50.53 H new ATOM 0 HD2 LYS A 55 -23.609 1.596 -18.861 1.00 25.35 H new ATOM 0 HD3 LYS A 55 -23.244 2.870 -20.007 1.00 25.35 H new ATOM 0 HE2 LYS A 55 -25.628 3.744 -18.854 1.00 62.01 H new ATOM 0 HE3 LYS A 55 -24.805 2.980 -17.509 1.00 62.01 H new ATOM 0 HZ1 LYS A 55 -24.219 5.310 -17.686 1.00 10.45 H new ATOM 0 HZ2 LYS A 55 -22.850 4.345 -17.966 1.00 10.45 H new ATOM 0 HZ3 LYS A 55 -23.648 5.085 -19.269 1.00 10.45 H new ATOM 829 N ILE A 56 -24.976 -2.158 -22.232 1.00 15.20 N ATOM 830 CA ILE A 56 -25.683 -3.136 -23.049 1.00 22.45 C ATOM 831 C ILE A 56 -26.030 -4.380 -22.237 1.00 41.25 C ATOM 832 O ILE A 56 -27.168 -4.851 -22.262 1.00 40.43 O ATOM 833 CB ILE A 56 -24.850 -3.554 -24.275 1.00 74.24 C ATOM 834 CG1 ILE A 56 -24.521 -2.332 -25.135 1.00 22.41 C ATOM 835 CG2 ILE A 56 -25.596 -4.599 -25.092 1.00 1.53 C ATOM 836 CD1 ILE A 56 -25.746 -1.601 -25.640 1.00 64.35 C ATOM 0 H ILE A 56 -24.061 -1.888 -22.594 1.00 15.20 H new ATOM 0 HA ILE A 56 -26.601 -2.658 -23.390 1.00 22.45 H new ATOM 0 HB ILE A 56 -23.915 -3.993 -23.928 1.00 74.24 H new ATOM 0 HG12 ILE A 56 -23.910 -1.642 -24.553 1.00 22.41 H new ATOM 0 HG13 ILE A 56 -23.920 -2.649 -25.987 1.00 22.41 H new ATOM 0 HG21 ILE A 56 -24.994 -4.884 -25.955 1.00 1.53 H new ATOM 0 HG22 ILE A 56 -25.784 -5.477 -24.475 1.00 1.53 H new ATOM 0 HG23 ILE A 56 -26.545 -4.185 -25.432 1.00 1.53 H new ATOM 0 HD11 ILE A 56 -25.437 -0.746 -26.242 1.00 64.35 H new ATOM 0 HD12 ILE A 56 -26.347 -2.276 -26.249 1.00 64.35 H new ATOM 0 HD13 ILE A 56 -26.337 -1.253 -24.793 1.00 64.35 H new ATOM 848 N ILE A 57 -25.044 -4.905 -21.518 1.00 70.44 N ATOM 849 CA ILE A 57 -25.247 -6.092 -20.697 1.00 11.21 C ATOM 850 C ILE A 57 -26.362 -5.874 -19.680 1.00 70.25 C ATOM 851 O ILE A 57 -27.242 -6.719 -19.516 1.00 24.44 O ATOM 852 CB ILE A 57 -23.959 -6.488 -19.952 1.00 11.44 C ATOM 853 CG1 ILE A 57 -22.833 -6.769 -20.949 1.00 45.21 C ATOM 854 CG2 ILE A 57 -24.208 -7.703 -19.070 1.00 20.02 C ATOM 855 CD1 ILE A 57 -21.450 -6.618 -20.357 1.00 25.35 C ATOM 0 H ILE A 57 -24.097 -4.527 -21.487 1.00 70.44 H new ATOM 0 HA ILE A 57 -25.529 -6.899 -21.374 1.00 11.21 H new ATOM 0 HB ILE A 57 -23.656 -5.657 -19.315 1.00 11.44 H new ATOM 0 HG12 ILE A 57 -22.945 -7.782 -21.335 1.00 45.21 H new ATOM 0 HG13 ILE A 57 -22.932 -6.092 -21.797 1.00 45.21 H new ATOM 0 HG21 ILE A 57 -23.288 -7.970 -18.550 1.00 20.02 H new ATOM 0 HG22 ILE A 57 -24.983 -7.470 -18.340 1.00 20.02 H new ATOM 0 HG23 ILE A 57 -24.532 -8.541 -19.688 1.00 20.02 H new ATOM 0 HD11 ILE A 57 -20.702 -6.832 -21.120 1.00 25.35 H new ATOM 0 HD12 ILE A 57 -21.318 -5.598 -19.996 1.00 25.35 H new ATOM 0 HD13 ILE A 57 -21.331 -7.315 -19.527 1.00 25.35 H new ATOM 867 N ASP A 58 -26.320 -4.732 -19.000 1.00 20.21 N ATOM 868 CA ASP A 58 -27.329 -4.400 -18.001 1.00 22.34 C ATOM 869 C ASP A 58 -28.716 -4.330 -18.632 1.00 0.54 C ATOM 870 O ASP A 58 -29.668 -4.929 -18.132 1.00 42.41 O ATOM 871 CB ASP A 58 -26.992 -3.067 -17.330 1.00 72.11 C ATOM 872 CG ASP A 58 -25.779 -3.165 -16.426 1.00 63.01 C ATOM 873 OD1 ASP A 58 -25.610 -4.215 -15.770 1.00 12.01 O1- ATOM 874 OD2 ASP A 58 -25.000 -2.192 -16.373 1.00 54.51 O ATOM 0 H ASP A 58 -25.598 -4.022 -19.123 1.00 20.21 H new ATOM 0 HA ASP A 58 -27.332 -5.187 -17.247 1.00 22.34 H new ATOM 0 HB2 ASP A 58 -26.811 -2.313 -18.096 1.00 72.11 H new ATOM 0 HB3 ASP A 58 -27.849 -2.730 -16.748 1.00 72.11 H new ATOM 879 N LYS A 59 -28.824 -3.593 -19.732 1.00 63.32 N ATOM 880 CA LYS A 59 -30.094 -3.444 -20.433 1.00 22.14 C ATOM 881 C LYS A 59 -30.572 -4.783 -20.984 1.00 34.42 C ATOM 882 O LYS A 59 -31.773 -5.022 -21.104 1.00 33.21 O ATOM 883 CB LYS A 59 -29.956 -2.430 -21.571 1.00 24.53 C ATOM 884 CG LYS A 59 -30.477 -1.047 -21.221 1.00 31.52 C ATOM 885 CD LYS A 59 -31.955 -0.910 -21.545 1.00 24.14 C ATOM 886 CE LYS A 59 -32.169 -0.363 -22.949 1.00 0.53 C ATOM 887 NZ LYS A 59 -33.104 -1.213 -23.738 1.00 13.54 N1+ ATOM 0 H LYS A 59 -28.046 -3.089 -20.158 1.00 63.32 H new ATOM 0 HA LYS A 59 -30.834 -3.081 -19.720 1.00 22.14 H new ATOM 0 HB2 LYS A 59 -28.906 -2.353 -21.852 1.00 24.53 H new ATOM 0 HB3 LYS A 59 -30.493 -2.801 -22.444 1.00 24.53 H new ATOM 0 HG2 LYS A 59 -30.317 -0.854 -20.160 1.00 31.52 H new ATOM 0 HG3 LYS A 59 -29.912 -0.294 -21.771 1.00 31.52 H new ATOM 0 HD2 LYS A 59 -32.440 -1.882 -21.454 1.00 24.14 H new ATOM 0 HD3 LYS A 59 -32.428 -0.248 -20.819 1.00 24.14 H new ATOM 0 HE2 LYS A 59 -32.564 0.651 -22.888 1.00 0.53 H new ATOM 0 HE3 LYS A 59 -31.211 -0.301 -23.465 1.00 0.53 H new ATOM 0 HZ1 LYS A 59 -33.224 -0.808 -24.688 1.00 13.54 H new ATOM 0 HZ2 LYS A 59 -32.715 -2.174 -23.818 1.00 13.54 H new ATOM 0 HZ3 LYS A 59 -34.026 -1.251 -23.259 1.00 13.54 H new ATOM 901 N ALA A 60 -29.624 -5.653 -21.315 1.00 10.13 N ATOM 902 CA ALA A 60 -29.949 -6.970 -21.850 1.00 51.11 C ATOM 903 C ALA A 60 -30.581 -7.856 -20.783 1.00 0.25 C ATOM 904 O ALA A 60 -31.692 -8.357 -20.955 1.00 3.21 O ATOM 905 CB ALA A 60 -28.701 -7.631 -22.418 1.00 31.23 C ATOM 0 H ALA A 60 -28.625 -5.470 -21.222 1.00 10.13 H new ATOM 0 HA ALA A 60 -30.675 -6.840 -22.652 1.00 51.11 H new ATOM 0 HB1 ALA A 60 -28.958 -8.613 -22.814 1.00 31.23 H new ATOM 0 HB2 ALA A 60 -28.294 -7.013 -23.218 1.00 31.23 H new ATOM 0 HB3 ALA A 60 -27.957 -7.741 -21.629 1.00 31.23 H new