USER MOD reduce.3.24.130724 H: found=0, std=0, add=425, rem=0, adj=11 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= -1.06 K(o=-1.1,f=-3!) USER MOD Set 1.2: A 50 HIS : no HE2:sc= -0.0616 K(o=-1.1,f=-5.6!) USER MOD Single : A 5 THR OG1 : rot -160:sc= 0.82 USER MOD Single : A 9 HIS :FLIP no HE2:sc= -0.215 F(o=-1.4,f=-0.22) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc=-0.00563 X(o=-0.0056,f=-0.12) USER MOD Single : A 16 HIS : no HD1:sc= -0.196 X(o=-0.2,f=-0.055) USER MOD Single : A 17 SER OG : rot -150:sc= -0.259 USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -156:sc= 0.0179 (180deg=0) USER MOD Single : A 26 TYR OH : rot 180:sc= -0.0284 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= -0.238 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 45 GLN : amide:sc=-0.000342 X(o=-0.00034,f=-0.026) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 180:sc= 0 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 -0.718 -3.308 -3.368 1.00 64.25 N ATOM 34 CA ALA A 3 -1.865 -2.415 -3.480 1.00 31.33 C ATOM 35 C ALA A 3 -1.840 -1.652 -4.800 1.00 23.32 C ATOM 36 O ALA A 3 -0.956 -0.828 -5.035 1.00 25.12 O ATOM 37 CB ALA A 3 -1.897 -1.446 -2.308 1.00 61.53 C ATOM 0 HA ALA A 3 -2.770 -3.022 -3.459 1.00 31.33 H new ATOM 0 HB1 ALA A 3 -2.759 -0.786 -2.405 1.00 61.53 H new ATOM 0 HB2 ALA A 3 -1.972 -2.005 -1.375 1.00 61.53 H new ATOM 0 HB3 ALA A 3 -0.983 -0.852 -2.302 1.00 61.53 H new ATOM 43 N CYS A 4 -2.814 -1.932 -5.660 1.00 53.13 N ATOM 44 CA CYS A 4 -2.902 -1.272 -6.957 1.00 52.33 C ATOM 45 C CYS A 4 -3.949 -0.163 -6.932 1.00 70.01 C ATOM 46 O CYS A 4 -4.519 0.147 -5.885 1.00 73.21 O ATOM 47 CB CYS A 4 -3.248 -2.289 -8.046 1.00 32.33 C ATOM 48 SG CYS A 4 -5.007 -2.758 -8.096 1.00 22.35 S ATOM 0 H CYS A 4 -3.553 -2.612 -5.482 1.00 53.13 H new ATOM 0 HA CYS A 4 -1.932 -0.827 -7.178 1.00 52.33 H new ATOM 0 HB2 CYS A 4 -2.965 -1.878 -9.015 1.00 32.33 H new ATOM 0 HB3 CYS A 4 -2.648 -3.186 -7.894 1.00 32.33 H new ATOM 53 N THR A 5 -4.198 0.435 -8.093 1.00 60.13 N ATOM 54 CA THR A 5 -5.174 1.511 -8.206 1.00 64.22 C ATOM 55 C THR A 5 -6.400 1.061 -8.991 1.00 53.22 C ATOM 56 O THR A 5 -6.541 1.338 -10.182 1.00 44.11 O ATOM 57 CB THR A 5 -4.567 2.752 -8.890 1.00 11.31 C ATOM 58 OG1 THR A 5 -3.395 3.175 -8.185 1.00 22.42 O ATOM 59 CG2 THR A 5 -5.575 3.890 -8.938 1.00 64.43 C ATOM 0 H THR A 5 -3.736 0.192 -8.969 1.00 60.13 H new ATOM 0 HA THR A 5 -5.472 1.774 -7.191 1.00 64.22 H new ATOM 0 HB THR A 5 -4.298 2.483 -9.911 1.00 11.31 H new ATOM 0 HG1 THR A 5 -3.198 4.109 -8.408 1.00 22.42 H new ATOM 0 HG21 THR A 5 -5.124 4.755 -9.425 1.00 64.43 H new ATOM 0 HG22 THR A 5 -6.454 3.574 -9.500 1.00 64.43 H new ATOM 0 HG23 THR A 5 -5.870 4.158 -7.923 1.00 64.43 H new ATOM 67 N PRO A 6 -7.313 0.351 -8.310 1.00 54.44 N ATOM 68 CA PRO A 6 -8.545 -0.151 -8.925 1.00 32.01 C ATOM 69 C PRO A 6 -9.523 0.969 -9.260 1.00 63.21 C ATOM 70 O PRO A 6 -9.175 2.149 -9.207 1.00 63.10 O ATOM 71 CB PRO A 6 -9.130 -1.067 -7.848 1.00 55.40 C ATOM 72 CG PRO A 6 -8.581 -0.544 -6.566 1.00 74.41 C ATOM 73 CD PRO A 6 -7.211 -0.014 -6.887 1.00 62.15 C ATOM 0 HA PRO A 6 -8.353 -0.653 -9.873 1.00 32.01 H new ATOM 0 HB2 PRO A 6 -10.220 -1.038 -7.853 1.00 55.40 H new ATOM 0 HB3 PRO A 6 -8.838 -2.105 -8.010 1.00 55.40 H new ATOM 0 HG2 PRO A 6 -9.218 0.242 -6.161 1.00 74.41 H new ATOM 0 HG3 PRO A 6 -8.528 -1.331 -5.814 1.00 74.41 H new ATOM 0 HD2 PRO A 6 -6.958 0.847 -6.268 1.00 62.15 H new ATOM 0 HD3 PRO A 6 -6.440 -0.765 -6.719 1.00 62.15 H new ATOM 81 N LEU A 7 -10.750 0.593 -9.605 1.00 22.22 N ATOM 82 CA LEU A 7 -11.780 1.566 -9.950 1.00 75.40 C ATOM 83 C LEU A 7 -12.139 2.429 -8.744 1.00 30.53 C ATOM 84 O LEU A 7 -12.293 1.927 -7.631 1.00 55.12 O ATOM 85 CB LEU A 7 -13.030 0.854 -10.470 1.00 3.31 C ATOM 86 CG LEU A 7 -13.949 1.681 -11.370 1.00 43.32 C ATOM 87 CD1 LEU A 7 -13.326 1.862 -12.746 1.00 12.44 C ATOM 88 CD2 LEU A 7 -15.316 1.023 -11.483 1.00 1.31 C ATOM 0 H LEU A 7 -11.055 -0.379 -9.653 1.00 22.22 H new ATOM 0 HA LEU A 7 -11.385 2.213 -10.734 1.00 75.40 H new ATOM 0 HB2 LEU A 7 -12.716 -0.032 -11.022 1.00 3.31 H new ATOM 0 HB3 LEU A 7 -13.609 0.508 -9.614 1.00 3.31 H new ATOM 0 HG LEU A 7 -14.078 2.665 -10.920 1.00 43.32 H new ATOM 0 HD11 LEU A 7 -13.994 2.453 -13.373 1.00 12.44 H new ATOM 0 HD12 LEU A 7 -12.370 2.377 -12.648 1.00 12.44 H new ATOM 0 HD13 LEU A 7 -13.167 0.886 -13.205 1.00 12.44 H new ATOM 0 HD21 LEU A 7 -15.957 1.625 -12.127 1.00 1.31 H new ATOM 0 HD22 LEU A 7 -15.206 0.026 -11.910 1.00 1.31 H new ATOM 0 HD23 LEU A 7 -15.766 0.946 -10.493 1.00 1.31 H new ATOM 100 N LEU A 8 -12.271 3.732 -8.973 1.00 51.05 N ATOM 101 CA LEU A 8 -12.613 4.666 -7.907 1.00 40.14 C ATOM 102 C LEU A 8 -11.491 4.753 -6.878 1.00 4.43 C ATOM 103 O LEU A 8 -11.718 4.581 -5.679 1.00 30.13 O ATOM 104 CB LEU A 8 -13.914 4.237 -7.225 1.00 72.31 C ATOM 105 CG LEU A 8 -15.012 3.705 -8.147 1.00 12.42 C ATOM 106 CD1 LEU A 8 -16.263 3.371 -7.350 1.00 45.40 C ATOM 107 CD2 LEU A 8 -15.329 4.719 -9.238 1.00 63.03 C ATOM 0 H LEU A 8 -12.146 4.165 -9.888 1.00 51.05 H new ATOM 0 HA LEU A 8 -12.750 5.652 -8.351 1.00 40.14 H new ATOM 0 HB2 LEU A 8 -13.679 3.466 -6.491 1.00 72.31 H new ATOM 0 HB3 LEU A 8 -14.311 5.090 -6.675 1.00 72.31 H new ATOM 0 HG LEU A 8 -14.652 2.791 -8.620 1.00 12.42 H new ATOM 0 HD11 LEU A 8 -17.033 2.994 -8.023 1.00 45.40 H new ATOM 0 HD12 LEU A 8 -16.028 2.611 -6.605 1.00 45.40 H new ATOM 0 HD13 LEU A 8 -16.626 4.269 -6.850 1.00 45.40 H new ATOM 0 HD21 LEU A 8 -16.112 4.324 -9.885 1.00 63.03 H new ATOM 0 HD22 LEU A 8 -15.669 5.649 -8.783 1.00 63.03 H new ATOM 0 HD23 LEU A 8 -14.433 4.910 -9.828 1.00 63.03 H new ATOM 119 N HIS A 9 -10.279 5.022 -7.353 1.00 61.34 N ATOM 120 CA HIS A 9 -9.121 5.135 -6.474 1.00 23.40 C ATOM 121 C HIS A 9 -8.172 6.225 -6.963 1.00 11.43 C ATOM 122 O HIS A 9 -8.301 6.717 -8.083 1.00 10.21 O ATOM 123 CB HIS A 9 -8.383 3.798 -6.394 1.00 2.14 C ATOM 124 CG HIS A 9 -8.808 2.947 -5.237 1.00 10.32 C ATOM 125 ND1 HIS A 9 -10.001 2.375 -4.950 1.00 41.23 N flip ATOM 126 CD2 HIS A 9 -7.960 2.598 -4.208 1.00 41.42 C flip ATOM 127 CE1 HIS A 9 -9.853 1.698 -3.765 1.00 33.32 C flip ATOM 128 NE2 HIS A 9 -8.612 1.847 -3.338 1.00 43.32 N flip ATOM 0 H HIS A 9 -10.074 5.166 -8.342 1.00 61.34 H new ATOM 0 HA HIS A 9 -9.475 5.406 -5.480 1.00 23.40 H new ATOM 0 HB2 HIS A 9 -8.547 3.246 -7.320 1.00 2.14 H new ATOM 0 HB3 HIS A 9 -7.312 3.987 -6.321 1.00 2.14 H new ATOM 0 HD1 HIS A 9 -10.851 2.436 -5.510 1.00 41.23 H new ATOM 0 HD2 HIS A 9 -6.924 2.892 -4.126 1.00 41.42 H new ATOM 0 HE1 HIS A 9 -10.626 1.135 -3.263 1.00 33.32 H new ATOM 136 N ASP A 10 -7.220 6.597 -6.114 1.00 21.22 N ATOM 137 CA ASP A 10 -6.249 7.629 -6.459 1.00 11.11 C ATOM 138 C ASP A 10 -5.345 7.165 -7.597 1.00 23.51 C ATOM 139 O ASP A 10 -4.607 6.188 -7.459 1.00 40.04 O ATOM 140 CB ASP A 10 -5.406 7.995 -5.237 1.00 43.23 C ATOM 141 CG ASP A 10 -6.114 8.968 -4.316 1.00 63.15 C ATOM 142 OD1 ASP A 10 -6.643 9.981 -4.818 1.00 1.34 O ATOM 143 OD2 ASP A 10 -6.137 8.718 -3.092 1.00 64.55 O1- ATOM 0 H ASP A 10 -7.100 6.199 -5.182 1.00 21.22 H new ATOM 0 HA ASP A 10 -6.796 8.512 -6.790 1.00 11.11 H new ATOM 0 HB2 ASP A 10 -5.161 7.088 -4.684 1.00 43.23 H new ATOM 0 HB3 ASP A 10 -4.463 8.432 -5.567 1.00 43.23 H new ATOM 148 N CYS A 11 -5.406 7.872 -8.721 1.00 14.53 N ATOM 149 CA CYS A 11 -4.595 7.533 -9.883 1.00 71.42 C ATOM 150 C CYS A 11 -3.673 8.689 -10.260 1.00 22.31 C ATOM 151 O CYS A 11 -2.976 8.636 -11.272 1.00 13.31 O ATOM 152 CB CYS A 11 -5.492 7.173 -11.070 1.00 21.42 C ATOM 153 SG CYS A 11 -6.289 8.608 -11.861 1.00 44.44 S ATOM 0 H CYS A 11 -6.010 8.684 -8.851 1.00 14.53 H new ATOM 0 HA CYS A 11 -3.980 6.671 -9.626 1.00 71.42 H new ATOM 0 HB2 CYS A 11 -4.896 6.645 -11.815 1.00 21.42 H new ATOM 0 HB3 CYS A 11 -6.265 6.482 -10.732 1.00 21.42 H new ATOM 158 N SER A 12 -3.677 9.733 -9.437 1.00 11.31 N ATOM 159 CA SER A 12 -2.845 10.905 -9.685 1.00 72.32 C ATOM 160 C SER A 12 -1.383 10.505 -9.861 1.00 5.00 C ATOM 161 O SER A 12 -0.708 10.968 -10.781 1.00 64.15 O ATOM 162 CB SER A 12 -2.978 11.903 -8.533 1.00 3.54 C ATOM 163 OG SER A 12 -2.436 13.164 -8.887 1.00 62.32 O ATOM 0 H SER A 12 -4.247 9.791 -8.593 1.00 11.31 H new ATOM 0 HA SER A 12 -3.188 11.376 -10.606 1.00 72.32 H new ATOM 0 HB2 SER A 12 -4.029 12.017 -8.266 1.00 3.54 H new ATOM 0 HB3 SER A 12 -2.465 11.517 -7.652 1.00 3.54 H new ATOM 0 HG SER A 12 -2.534 13.785 -8.135 1.00 62.32 H new ATOM 169 N HIS A 13 -0.901 9.641 -8.974 1.00 4.34 N ATOM 170 CA HIS A 13 0.480 9.177 -9.030 1.00 2.24 C ATOM 171 C HIS A 13 0.576 7.842 -9.763 1.00 12.33 C ATOM 172 O HIS A 13 1.585 7.144 -9.671 1.00 1.15 O ATOM 173 CB HIS A 13 1.053 9.040 -7.619 1.00 32.34 C ATOM 174 CG HIS A 13 1.473 10.343 -7.014 1.00 52.22 C ATOM 175 ND1 HIS A 13 2.345 11.214 -7.632 1.00 71.50 N ATOM 176 CD2 HIS A 13 1.133 10.923 -5.838 1.00 15.22 C ATOM 177 CE1 HIS A 13 2.525 12.274 -6.862 1.00 13.24 C ATOM 178 NE2 HIS A 13 1.801 12.121 -5.768 1.00 13.43 N ATOM 0 H HIS A 13 -1.447 9.248 -8.207 1.00 4.34 H new ATOM 0 HA HIS A 13 1.063 9.916 -9.580 1.00 2.24 H new ATOM 0 HB2 HIS A 13 0.306 8.574 -6.976 1.00 32.34 H new ATOM 0 HB3 HIS A 13 1.911 8.369 -7.648 1.00 32.34 H new ATOM 0 HD2 HIS A 13 0.462 10.519 -5.094 1.00 15.22 H new ATOM 0 HE1 HIS A 13 3.156 13.120 -7.089 1.00 13.24 H new ATOM 0 HE2 HIS A 13 1.747 12.785 -4.996 1.00 13.43 H new ATOM 186 N ASP A 14 -0.482 7.495 -10.489 1.00 31.12 N ATOM 187 CA ASP A 14 -0.517 6.244 -11.238 1.00 53.21 C ATOM 188 C ASP A 14 -1.472 6.346 -12.422 1.00 3.22 C ATOM 189 O ASP A 14 -2.690 6.251 -12.260 1.00 63.53 O ATOM 190 CB ASP A 14 -0.937 5.091 -10.326 1.00 55.50 C ATOM 191 CG ASP A 14 -1.098 5.524 -8.882 1.00 14.23 C ATOM 192 OD1 ASP A 14 -0.072 5.633 -8.178 1.00 73.35 O ATOM 193 OD2 ASP A 14 -2.250 5.751 -8.455 1.00 75.23 O1- ATOM 0 H ASP A 14 -1.326 8.062 -10.574 1.00 31.12 H new ATOM 0 HA ASP A 14 0.485 6.049 -11.619 1.00 53.21 H new ATOM 0 HB2 ASP A 14 -1.878 4.673 -10.684 1.00 55.50 H new ATOM 0 HB3 ASP A 14 -0.193 4.297 -10.383 1.00 55.50 H new ATOM 198 N ARG A 15 -0.914 6.542 -13.612 1.00 64.03 N ATOM 199 CA ARG A 15 -1.717 6.661 -14.822 1.00 4.32 C ATOM 200 C ARG A 15 -2.033 5.284 -15.402 1.00 4.41 C ATOM 201 O ARG A 15 -3.184 4.846 -15.396 1.00 43.02 O ATOM 202 CB ARG A 15 -0.986 7.508 -15.865 1.00 74.20 C ATOM 203 CG ARG A 15 -0.646 8.909 -15.381 1.00 72.23 C ATOM 204 CD ARG A 15 0.575 9.464 -16.097 1.00 3.00 C ATOM 205 NE ARG A 15 1.814 8.858 -15.617 1.00 2.51 N ATOM 206 CZ ARG A 15 3.012 9.139 -16.118 1.00 10.11 C ATOM 207 NH1 ARG A 15 3.131 10.013 -17.108 1.00 41.30 N1+ ATOM 208 NH2 ARG A 15 4.092 8.546 -15.629 1.00 12.33 N ATOM 0 H ARG A 15 0.092 6.622 -13.764 1.00 64.03 H new ATOM 0 HA ARG A 15 -2.654 7.151 -14.558 1.00 4.32 H new ATOM 0 HB2 ARG A 15 -0.066 6.999 -16.154 1.00 74.20 H new ATOM 0 HB3 ARG A 15 -1.605 7.582 -16.759 1.00 74.20 H new ATOM 0 HG2 ARG A 15 -1.498 9.569 -15.546 1.00 72.23 H new ATOM 0 HG3 ARG A 15 -0.462 8.889 -14.307 1.00 72.23 H new ATOM 0 HD2 ARG A 15 0.477 9.289 -17.168 1.00 3.00 H new ATOM 0 HD3 ARG A 15 0.620 10.544 -15.953 1.00 3.00 H new ATOM 0 HE ARG A 15 1.756 8.182 -14.855 1.00 2.51 H new ATOM 0 HH11 ARG A 15 2.302 10.471 -17.486 1.00 41.30 H new ATOM 0 HH12 ARG A 15 4.052 10.227 -17.491 1.00 41.30 H new ATOM 0 HH21 ARG A 15 4.004 7.873 -14.867 1.00 12.33 H new ATOM 0 HH22 ARG A 15 5.011 8.762 -16.014 1.00 12.33 H new ATOM 222 N HIS A 16 -1.003 4.608 -15.901 1.00 60.52 N ATOM 223 CA HIS A 16 -1.171 3.281 -16.484 1.00 71.22 C ATOM 224 C HIS A 16 -0.892 2.194 -15.452 1.00 51.21 C ATOM 225 O HIS A 16 -0.497 1.081 -15.798 1.00 53.24 O ATOM 226 CB HIS A 16 -0.242 3.109 -17.687 1.00 2.14 C ATOM 227 CG HIS A 16 -0.839 3.581 -18.977 1.00 60.33 C ATOM 228 ND1 HIS A 16 -0.151 3.571 -20.173 1.00 63.05 N ATOM 229 CD2 HIS A 16 -2.066 4.080 -19.255 1.00 10.22 C ATOM 230 CE1 HIS A 16 -0.929 4.044 -21.129 1.00 13.22 C ATOM 231 NE2 HIS A 16 -2.098 4.359 -20.599 1.00 11.21 N ATOM 0 H HIS A 16 -0.044 4.956 -15.914 1.00 60.52 H new ATOM 0 HA HIS A 16 -2.205 3.185 -16.815 1.00 71.22 H new ATOM 0 HB2 HIS A 16 0.683 3.656 -17.503 1.00 2.14 H new ATOM 0 HB3 HIS A 16 0.024 2.056 -17.783 1.00 2.14 H new ATOM 0 HD2 HIS A 16 -2.871 4.231 -18.550 1.00 10.22 H new ATOM 0 HE1 HIS A 16 -0.656 4.155 -22.168 1.00 13.22 H new ATOM 0 HE2 HIS A 16 -2.894 4.746 -21.106 1.00 11.21 H new ATOM 239 N SER A 17 -1.099 2.526 -14.181 1.00 52.33 N ATOM 240 CA SER A 17 -0.865 1.579 -13.096 1.00 12.24 C ATOM 241 C SER A 17 -2.176 0.959 -12.624 1.00 10.50 C ATOM 242 O SER A 17 -2.183 -0.062 -11.937 1.00 72.04 O ATOM 243 CB SER A 17 -0.166 2.274 -11.927 1.00 1.43 C ATOM 244 OG SER A 17 0.651 3.338 -12.380 1.00 40.44 O ATOM 0 H SER A 17 -1.428 3.443 -13.878 1.00 52.33 H new ATOM 0 HA SER A 17 -0.222 0.783 -13.473 1.00 12.24 H new ATOM 0 HB2 SER A 17 -0.911 2.656 -11.229 1.00 1.43 H new ATOM 0 HB3 SER A 17 0.442 1.552 -11.382 1.00 1.43 H new ATOM 0 HG SER A 17 1.409 3.451 -11.769 1.00 40.44 H new ATOM 250 N CYS A 18 -3.288 1.585 -12.998 1.00 11.54 N ATOM 251 CA CYS A 18 -4.607 1.097 -12.613 1.00 21.42 C ATOM 252 C CYS A 18 -4.753 -0.387 -12.935 1.00 75.02 C ATOM 253 O CYS A 18 -4.259 -0.864 -13.958 1.00 62.43 O ATOM 254 CB CYS A 18 -5.698 1.896 -13.330 1.00 4.54 C ATOM 255 SG CYS A 18 -6.233 3.390 -12.436 1.00 3.52 S ATOM 0 H CYS A 18 -3.301 2.431 -13.567 1.00 11.54 H new ATOM 0 HA CYS A 18 -4.717 1.229 -11.537 1.00 21.42 H new ATOM 0 HB2 CYS A 18 -5.333 2.186 -14.315 1.00 4.54 H new ATOM 0 HB3 CYS A 18 -6.562 1.251 -13.488 1.00 4.54 H new ATOM 260 N CYS A 19 -5.435 -1.113 -12.056 1.00 14.01 N ATOM 261 CA CYS A 19 -5.646 -2.543 -12.245 1.00 14.12 C ATOM 262 C CYS A 19 -6.533 -2.806 -13.459 1.00 4.11 C ATOM 263 O CYS A 19 -7.055 -1.874 -14.073 1.00 63.21 O ATOM 264 CB CYS A 19 -6.281 -3.156 -10.995 1.00 64.14 C ATOM 265 SG CYS A 19 -5.077 -3.789 -9.783 1.00 44.12 S ATOM 0 H CYS A 19 -5.851 -0.734 -11.205 1.00 14.01 H new ATOM 0 HA CYS A 19 -4.675 -3.008 -12.417 1.00 14.12 H new ATOM 0 HB2 CYS A 19 -6.906 -2.404 -10.512 1.00 64.14 H new ATOM 0 HB3 CYS A 19 -6.939 -3.971 -11.297 1.00 64.14 H new ATOM 270 N ARG A 20 -6.700 -4.080 -13.799 1.00 63.15 N ATOM 271 CA ARG A 20 -7.521 -4.466 -14.940 1.00 50.20 C ATOM 272 C ARG A 20 -9.003 -4.431 -14.579 1.00 71.41 C ATOM 273 O ARG A 20 -9.365 -4.323 -13.407 1.00 52.45 O ATOM 274 CB ARG A 20 -7.136 -5.864 -15.423 1.00 51.04 C ATOM 275 CG ARG A 20 -7.675 -6.982 -14.545 1.00 31.45 C ATOM 276 CD ARG A 20 -6.797 -8.222 -14.620 1.00 23.13 C ATOM 277 NE ARG A 20 -6.341 -8.651 -13.301 1.00 3.25 N ATOM 278 CZ ARG A 20 -5.639 -9.758 -13.090 1.00 61.34 C ATOM 279 NH1 ARG A 20 -5.312 -10.544 -14.107 1.00 2.35 N1+ ATOM 280 NH2 ARG A 20 -5.260 -10.081 -11.860 1.00 71.55 N ATOM 0 H ARG A 20 -6.277 -4.863 -13.300 1.00 63.15 H new ATOM 0 HA ARG A 20 -7.343 -3.750 -15.743 1.00 50.20 H new ATOM 0 HB2 ARG A 20 -7.504 -6.002 -16.440 1.00 51.04 H new ATOM 0 HB3 ARG A 20 -6.049 -5.938 -15.465 1.00 51.04 H new ATOM 0 HG2 ARG A 20 -7.734 -6.639 -13.512 1.00 31.45 H new ATOM 0 HG3 ARG A 20 -8.689 -7.233 -14.856 1.00 31.45 H new ATOM 0 HD2 ARG A 20 -7.353 -9.032 -15.092 1.00 23.13 H new ATOM 0 HD3 ARG A 20 -5.934 -8.017 -15.253 1.00 23.13 H new ATOM 0 HE ARG A 20 -6.575 -8.068 -12.497 1.00 3.25 H new ATOM 0 HH11 ARG A 20 -5.600 -10.299 -15.054 1.00 2.35 H new ATOM 0 HH12 ARG A 20 -4.773 -11.394 -13.942 1.00 2.35 H new ATOM 0 HH21 ARG A 20 -5.508 -9.479 -11.075 1.00 71.55 H new ATOM 0 HH22 ARG A 20 -4.721 -10.932 -11.699 1.00 71.55 H new ATOM 294 N GLY A 21 -9.857 -4.522 -15.594 1.00 41.01 N ATOM 295 CA GLY A 21 -11.290 -4.498 -15.362 1.00 33.54 C ATOM 296 C GLY A 21 -11.954 -5.819 -15.697 1.00 54.45 C ATOM 297 O GLY A 21 -11.333 -6.877 -15.592 1.00 2.41 O ATOM 0 H GLY A 21 -9.583 -4.612 -16.572 1.00 41.01 H new ATOM 0 HA2 GLY A 21 -11.482 -4.253 -14.317 1.00 33.54 H new ATOM 0 HA3 GLY A 21 -11.739 -3.707 -15.962 1.00 33.54 H new ATOM 301 N ASP A 22 -13.217 -5.758 -16.101 1.00 31.42 N ATOM 302 CA ASP A 22 -13.966 -6.960 -16.453 1.00 23.42 C ATOM 303 C ASP A 22 -13.609 -7.431 -17.858 1.00 70.11 C ATOM 304 O ASP A 22 -13.576 -8.630 -18.132 1.00 13.32 O ATOM 305 CB ASP A 22 -15.470 -6.696 -16.357 1.00 13.43 C ATOM 306 CG ASP A 22 -16.196 -7.768 -15.569 1.00 20.31 C ATOM 307 OD1 ASP A 22 -16.608 -8.777 -16.180 1.00 73.41 O1- ATOM 308 OD2 ASP A 22 -16.354 -7.599 -14.343 1.00 24.30 O ATOM 0 H ASP A 22 -13.745 -4.890 -16.193 1.00 31.42 H new ATOM 0 HA ASP A 22 -13.697 -7.745 -15.747 1.00 23.42 H new ATOM 0 HB2 ASP A 22 -15.637 -5.727 -15.886 1.00 13.43 H new ATOM 0 HB3 ASP A 22 -15.891 -6.639 -17.361 1.00 13.43 H new ATOM 313 N MET A 23 -13.343 -6.479 -18.747 1.00 4.40 N ATOM 314 CA MET A 23 -12.988 -6.797 -20.124 1.00 32.14 C ATOM 315 C MET A 23 -11.686 -6.109 -20.523 1.00 54.14 C ATOM 316 O MET A 23 -10.842 -6.699 -21.198 1.00 73.11 O ATOM 317 CB MET A 23 -14.111 -6.377 -21.074 1.00 54.31 C ATOM 318 CG MET A 23 -15.470 -6.944 -20.696 1.00 64.25 C ATOM 319 SD MET A 23 -15.659 -8.672 -21.178 1.00 32.43 S ATOM 320 CE MET A 23 -17.376 -8.695 -21.686 1.00 53.13 C ATOM 0 H MET A 23 -13.367 -5.481 -18.537 1.00 4.40 H new ATOM 0 HA MET A 23 -12.846 -7.875 -20.195 1.00 32.14 H new ATOM 0 HB2 MET A 23 -14.173 -5.289 -21.092 1.00 54.31 H new ATOM 0 HB3 MET A 23 -13.860 -6.699 -22.085 1.00 54.31 H new ATOM 0 HG2 MET A 23 -15.610 -6.854 -19.619 1.00 64.25 H new ATOM 0 HG3 MET A 23 -16.252 -6.351 -21.170 1.00 64.25 H new ATOM 0 HE1 MET A 23 -17.645 -9.699 -22.013 1.00 53.13 H new ATOM 0 HE2 MET A 23 -18.008 -8.405 -20.846 1.00 53.13 H new ATOM 0 HE3 MET A 23 -17.522 -7.995 -22.508 1.00 53.13 H new ATOM 330 N PHE A 24 -11.529 -4.858 -20.102 1.00 73.42 N ATOM 331 CA PHE A 24 -10.330 -4.090 -20.417 1.00 60.33 C ATOM 332 C PHE A 24 -9.781 -3.404 -19.170 1.00 14.43 C ATOM 333 O PHE A 24 -10.370 -3.486 -18.092 1.00 5.13 O ATOM 334 CB PHE A 24 -10.636 -3.046 -21.494 1.00 63.35 C ATOM 335 CG PHE A 24 -11.421 -3.593 -22.652 1.00 55.20 C ATOM 336 CD1 PHE A 24 -12.806 -3.574 -22.637 1.00 62.11 C ATOM 337 CD2 PHE A 24 -10.774 -4.124 -23.756 1.00 75.10 C ATOM 338 CE1 PHE A 24 -13.531 -4.077 -23.701 1.00 2.04 C ATOM 339 CE2 PHE A 24 -11.493 -4.628 -24.823 1.00 74.42 C ATOM 340 CZ PHE A 24 -12.874 -4.603 -24.796 1.00 20.41 C ATOM 0 H PHE A 24 -12.217 -4.355 -19.542 1.00 73.42 H new ATOM 0 HA PHE A 24 -9.575 -4.780 -20.793 1.00 60.33 H new ATOM 0 HB2 PHE A 24 -11.192 -2.224 -21.044 1.00 63.35 H new ATOM 0 HB3 PHE A 24 -9.698 -2.632 -21.864 1.00 63.35 H new ATOM 0 HD1 PHE A 24 -13.325 -3.162 -21.784 1.00 62.11 H new ATOM 0 HD2 PHE A 24 -9.695 -4.144 -23.783 1.00 75.10 H new ATOM 0 HE1 PHE A 24 -14.611 -4.059 -23.676 1.00 2.04 H new ATOM 0 HE2 PHE A 24 -10.976 -5.041 -25.677 1.00 74.42 H new ATOM 0 HZ PHE A 24 -13.439 -4.994 -25.629 1.00 20.41 H new ATOM 350 N LYS A 25 -8.648 -2.728 -19.324 1.00 74.21 N ATOM 351 CA LYS A 25 -8.018 -2.026 -18.212 1.00 65.24 C ATOM 352 C LYS A 25 -8.663 -0.662 -17.994 1.00 1.04 C ATOM 353 O LYS A 25 -9.081 -0.003 -18.947 1.00 73.41 O ATOM 354 CB LYS A 25 -6.519 -1.859 -18.472 1.00 31.12 C ATOM 355 CG LYS A 25 -5.841 -0.893 -17.516 1.00 52.44 C ATOM 356 CD LYS A 25 -4.404 -1.302 -17.238 1.00 73.13 C ATOM 357 CE LYS A 25 -3.522 -0.092 -16.966 1.00 24.02 C ATOM 358 NZ LYS A 25 -2.563 0.157 -18.079 1.00 44.14 N1+ ATOM 0 H LYS A 25 -8.147 -2.651 -20.209 1.00 74.21 H new ATOM 0 HA LYS A 25 -8.160 -2.622 -17.311 1.00 65.24 H new ATOM 0 HB2 LYS A 25 -6.035 -2.833 -18.396 1.00 31.12 H new ATOM 0 HB3 LYS A 25 -6.373 -1.509 -19.494 1.00 31.12 H new ATOM 0 HG2 LYS A 25 -5.859 0.112 -17.938 1.00 52.44 H new ATOM 0 HG3 LYS A 25 -6.397 -0.855 -16.580 1.00 52.44 H new ATOM 0 HD2 LYS A 25 -4.375 -1.974 -16.381 1.00 73.13 H new ATOM 0 HD3 LYS A 25 -4.011 -1.856 -18.091 1.00 73.13 H new ATOM 0 HE2 LYS A 25 -4.148 0.789 -16.822 1.00 24.02 H new ATOM 0 HE3 LYS A 25 -2.970 -0.246 -16.039 1.00 24.02 H new ATOM 0 HZ1 LYS A 25 -1.744 0.687 -17.719 1.00 44.14 H new ATOM 0 HZ2 LYS A 25 -2.243 -0.751 -18.471 1.00 44.14 H new ATOM 0 HZ3 LYS A 25 -3.032 0.710 -18.824 1.00 44.14 H new ATOM 372 N TYR A 26 -8.738 -0.241 -16.737 1.00 61.11 N ATOM 373 CA TYR A 26 -9.333 1.045 -16.394 1.00 1.42 C ATOM 374 C TYR A 26 -8.418 2.195 -16.804 1.00 20.54 C ATOM 375 O TYR A 26 -7.211 2.015 -16.970 1.00 22.54 O ATOM 376 CB TYR A 26 -9.616 1.116 -14.893 1.00 34.15 C ATOM 377 CG TYR A 26 -10.558 0.038 -14.403 1.00 3.15 C ATOM 378 CD1 TYR A 26 -11.737 -0.244 -15.083 1.00 32.24 C ATOM 379 CD2 TYR A 26 -10.268 -0.698 -13.261 1.00 74.21 C ATOM 380 CE1 TYR A 26 -12.600 -1.226 -14.639 1.00 53.20 C ATOM 381 CE2 TYR A 26 -11.126 -1.684 -12.811 1.00 54.22 C ATOM 382 CZ TYR A 26 -12.291 -1.944 -13.503 1.00 53.14 C ATOM 383 OH TYR A 26 -13.147 -2.924 -13.058 1.00 70.51 O ATOM 0 H TYR A 26 -8.394 -0.772 -15.937 1.00 61.11 H new ATOM 0 HA TYR A 26 -10.272 1.139 -16.939 1.00 1.42 H new ATOM 0 HB2 TYR A 26 -8.674 1.038 -14.350 1.00 34.15 H new ATOM 0 HB3 TYR A 26 -10.040 2.092 -14.657 1.00 34.15 H new ATOM 0 HD1 TYR A 26 -11.982 0.315 -15.974 1.00 32.24 H new ATOM 0 HD2 TYR A 26 -9.358 -0.497 -12.716 1.00 74.21 H new ATOM 0 HE1 TYR A 26 -13.513 -1.431 -15.179 1.00 53.20 H new ATOM 0 HE2 TYR A 26 -10.886 -2.248 -11.922 1.00 54.22 H new ATOM 0 HH TYR A 26 -12.781 -3.334 -12.247 1.00 70.51 H new ATOM 393 N VAL A 27 -9.001 3.378 -16.966 1.00 52.44 N ATOM 394 CA VAL A 27 -8.239 4.559 -17.354 1.00 21.04 C ATOM 395 C VAL A 27 -8.263 5.615 -16.255 1.00 24.33 C ATOM 396 O VAL A 27 -9.241 5.738 -15.518 1.00 74.24 O ATOM 397 CB VAL A 27 -8.787 5.176 -18.655 1.00 75.02 C ATOM 398 CG1 VAL A 27 -10.306 5.240 -18.618 1.00 50.45 C ATOM 399 CG2 VAL A 27 -8.192 6.559 -18.879 1.00 42.13 C ATOM 0 H VAL A 27 -9.999 3.544 -16.835 1.00 52.44 H new ATOM 0 HA VAL A 27 -7.212 4.234 -17.518 1.00 21.04 H new ATOM 0 HB VAL A 27 -8.495 4.539 -19.490 1.00 75.02 H new ATOM 0 HG11 VAL A 27 -10.674 5.679 -19.545 1.00 50.45 H new ATOM 0 HG12 VAL A 27 -10.710 4.234 -18.507 1.00 50.45 H new ATOM 0 HG13 VAL A 27 -10.624 5.854 -17.775 1.00 50.45 H new ATOM 0 HG21 VAL A 27 -8.589 6.981 -19.802 1.00 42.13 H new ATOM 0 HG22 VAL A 27 -8.453 7.207 -18.042 1.00 42.13 H new ATOM 0 HG23 VAL A 27 -7.107 6.481 -18.953 1.00 42.13 H new ATOM 409 N CYS A 28 -7.178 6.375 -16.150 1.00 13.32 N ATOM 410 CA CYS A 28 -7.072 7.421 -15.140 1.00 0.02 C ATOM 411 C CYS A 28 -7.607 8.748 -15.672 1.00 40.22 C ATOM 412 O CYS A 28 -7.208 9.205 -16.744 1.00 61.11 O ATOM 413 CB CYS A 28 -5.617 7.587 -14.698 1.00 0.43 C ATOM 414 SG CYS A 28 -5.335 8.997 -13.578 1.00 72.13 S ATOM 0 H CYS A 28 -6.360 6.286 -16.752 1.00 13.32 H new ATOM 0 HA CYS A 28 -7.674 7.124 -14.282 1.00 0.02 H new ATOM 0 HB2 CYS A 28 -5.293 6.672 -14.202 1.00 0.43 H new ATOM 0 HB3 CYS A 28 -4.992 7.709 -15.582 1.00 0.43 H new ATOM 419 N ASP A 29 -8.513 9.360 -14.918 1.00 0.02 N ATOM 420 CA ASP A 29 -9.102 10.634 -15.311 1.00 72.44 C ATOM 421 C ASP A 29 -8.737 11.732 -14.318 1.00 32.45 C ATOM 422 O ASP A 29 -8.923 11.579 -13.111 1.00 75.21 O ATOM 423 CB ASP A 29 -10.623 10.507 -15.415 1.00 12.13 C ATOM 424 CG ASP A 29 -11.076 10.078 -16.796 1.00 23.12 C ATOM 425 OD1 ASP A 29 -10.436 10.492 -17.785 1.00 61.51 O1- ATOM 426 OD2 ASP A 29 -12.071 9.329 -16.888 1.00 13.24 O ATOM 0 H ASP A 29 -8.856 8.994 -14.030 1.00 0.02 H new ATOM 0 HA ASP A 29 -8.700 10.905 -16.287 1.00 72.44 H new ATOM 0 HB2 ASP A 29 -10.975 9.784 -14.680 1.00 12.13 H new ATOM 0 HB3 ASP A 29 -11.082 11.464 -15.166 1.00 12.13 H new ATOM 431 N CYS A 30 -8.215 12.840 -14.834 1.00 30.34 N ATOM 432 CA CYS A 30 -7.821 13.964 -13.993 1.00 24.44 C ATOM 433 C CYS A 30 -8.768 15.145 -14.186 1.00 71.32 C ATOM 434 O CYS A 30 -9.245 15.398 -15.292 1.00 53.31 O ATOM 435 CB CYS A 30 -6.386 14.390 -14.313 1.00 44.11 C ATOM 436 SG CYS A 30 -5.116 13.241 -13.693 1.00 33.41 S ATOM 0 H CYS A 30 -8.055 12.983 -15.831 1.00 30.34 H new ATOM 0 HA CYS A 30 -7.874 13.643 -12.953 1.00 24.44 H new ATOM 0 HB2 CYS A 30 -6.279 14.485 -15.394 1.00 44.11 H new ATOM 0 HB3 CYS A 30 -6.207 15.377 -13.887 1.00 44.11 H new ATOM 441 N PHE A 31 -9.036 15.865 -13.102 1.00 35.24 N ATOM 442 CA PHE A 31 -9.926 17.019 -13.150 1.00 12.44 C ATOM 443 C PHE A 31 -9.460 18.107 -12.187 1.00 74.22 C ATOM 444 O PHE A 31 -8.817 17.821 -11.175 1.00 31.22 O ATOM 445 CB PHE A 31 -11.357 16.600 -12.811 1.00 53.31 C ATOM 446 CG PHE A 31 -12.084 15.961 -13.959 1.00 61.00 C ATOM 447 CD1 PHE A 31 -12.664 16.738 -14.949 1.00 1.34 C ATOM 448 CD2 PHE A 31 -12.186 14.582 -14.049 1.00 61.44 C ATOM 449 CE1 PHE A 31 -13.332 16.153 -16.007 1.00 32.13 C ATOM 450 CE2 PHE A 31 -12.854 13.991 -15.106 1.00 23.24 C ATOM 451 CZ PHE A 31 -13.428 14.776 -16.086 1.00 35.33 C ATOM 0 H PHE A 31 -8.649 15.669 -12.179 1.00 35.24 H new ATOM 0 HA PHE A 31 -9.903 17.422 -14.163 1.00 12.44 H new ATOM 0 HB2 PHE A 31 -11.334 15.903 -11.973 1.00 53.31 H new ATOM 0 HB3 PHE A 31 -11.915 17.476 -12.481 1.00 53.31 H new ATOM 0 HD1 PHE A 31 -12.593 17.814 -14.893 1.00 1.34 H new ATOM 0 HD2 PHE A 31 -11.739 13.962 -13.286 1.00 61.44 H new ATOM 0 HE1 PHE A 31 -13.779 16.771 -16.772 1.00 32.13 H new ATOM 0 HE2 PHE A 31 -12.927 12.915 -15.165 1.00 23.24 H new ATOM 0 HZ PHE A 31 -13.950 14.316 -16.912 1.00 35.33 H new ATOM 461 N TYR A 32 -9.788 19.353 -12.507 1.00 54.30 N ATOM 462 CA TYR A 32 -9.402 20.484 -11.672 1.00 4.32 C ATOM 463 C TYR A 32 -10.597 21.393 -11.398 1.00 33.41 C ATOM 464 O TYR A 32 -11.559 21.444 -12.165 1.00 61.03 O ATOM 465 CB TYR A 32 -8.284 21.283 -12.345 1.00 64.20 C ATOM 466 CG TYR A 32 -7.339 20.431 -13.163 1.00 33.33 C ATOM 467 CD1 TYR A 32 -7.615 20.133 -14.492 1.00 11.11 C ATOM 468 CD2 TYR A 32 -6.170 19.926 -12.608 1.00 34.33 C ATOM 469 CE1 TYR A 32 -6.756 19.355 -15.243 1.00 64.03 C ATOM 470 CE2 TYR A 32 -5.304 19.149 -13.352 1.00 71.32 C ATOM 471 CZ TYR A 32 -5.602 18.865 -14.669 1.00 3.23 C ATOM 472 OH TYR A 32 -4.742 18.092 -15.414 1.00 41.40 O ATOM 0 H TYR A 32 -10.321 19.606 -13.339 1.00 54.30 H new ATOM 0 HA TYR A 32 -9.040 20.094 -10.721 1.00 4.32 H new ATOM 0 HB2 TYR A 32 -8.728 22.041 -12.991 1.00 64.20 H new ATOM 0 HB3 TYR A 32 -7.714 21.810 -11.580 1.00 64.20 H new ATOM 0 HD1 TYR A 32 -8.517 20.517 -14.945 1.00 11.11 H new ATOM 0 HD2 TYR A 32 -5.934 20.145 -11.577 1.00 34.33 H new ATOM 0 HE1 TYR A 32 -6.987 19.132 -16.274 1.00 64.03 H new ATOM 0 HE2 TYR A 32 -4.398 18.766 -12.905 1.00 71.32 H new ATOM 0 HH TYR A 32 -3.977 17.828 -14.861 1.00 41.40 H new ATOM 482 N PRO A 33 -10.534 22.127 -10.278 1.00 12.43 N ATOM 483 CA PRO A 33 -11.601 23.048 -9.875 1.00 62.13 C ATOM 484 C PRO A 33 -11.689 24.267 -10.786 1.00 41.52 C ATOM 485 O PRO A 33 -11.285 25.366 -10.408 1.00 21.12 O ATOM 486 CB PRO A 33 -11.194 23.466 -8.460 1.00 52.53 C ATOM 487 CG PRO A 33 -9.716 23.288 -8.423 1.00 2.51 C ATOM 488 CD PRO A 33 -9.418 22.116 -9.318 1.00 60.44 C ATOM 0 HA PRO A 33 -12.584 22.581 -9.930 1.00 62.13 H new ATOM 0 HB2 PRO A 33 -11.473 24.500 -8.257 1.00 52.53 H new ATOM 0 HB3 PRO A 33 -11.686 22.849 -7.708 1.00 52.53 H new ATOM 0 HG2 PRO A 33 -9.206 24.186 -8.772 1.00 2.51 H new ATOM 0 HG3 PRO A 33 -9.371 23.100 -7.406 1.00 2.51 H new ATOM 0 HD2 PRO A 33 -8.456 22.227 -9.819 1.00 60.44 H new ATOM 0 HD3 PRO A 33 -9.379 21.182 -8.757 1.00 60.44 H new ATOM 496 N GLU A 34 -12.220 24.066 -11.988 1.00 62.33 N ATOM 497 CA GLU A 34 -12.360 25.149 -12.953 1.00 54.52 C ATOM 498 C GLU A 34 -11.009 25.797 -13.244 1.00 40.43 C ATOM 499 O GLU A 34 -10.939 26.953 -13.657 1.00 3.14 O ATOM 500 CB GLU A 34 -13.341 26.201 -12.433 1.00 1.04 C ATOM 501 CG GLU A 34 -14.148 26.877 -13.529 1.00 10.22 C ATOM 502 CD GLU A 34 -14.055 28.389 -13.475 1.00 3.51 C ATOM 503 OE1 GLU A 34 -13.102 28.946 -14.061 1.00 34.24 O ATOM 504 OE2 GLU A 34 -14.933 29.016 -12.847 1.00 41.44 O1- ATOM 0 H GLU A 34 -12.560 23.162 -12.316 1.00 62.33 H new ATOM 0 HA GLU A 34 -12.748 24.727 -13.880 1.00 54.52 H new ATOM 0 HB2 GLU A 34 -14.026 25.730 -11.728 1.00 1.04 H new ATOM 0 HB3 GLU A 34 -12.787 26.960 -11.881 1.00 1.04 H new ATOM 0 HG2 GLU A 34 -13.796 26.530 -14.500 1.00 10.22 H new ATOM 0 HG3 GLU A 34 -15.193 26.578 -13.443 1.00 10.22 H new ATOM 511 N GLY A 35 -9.938 25.041 -13.023 1.00 63.15 N ATOM 512 CA GLY A 35 -8.603 25.558 -13.265 1.00 63.23 C ATOM 513 C GLY A 35 -7.526 24.704 -12.625 1.00 34.44 C ATOM 514 O GLY A 35 -7.752 24.086 -11.586 1.00 12.21 O ATOM 0 H GLY A 35 -9.970 24.081 -12.681 1.00 63.15 H new ATOM 0 HA2 GLY A 35 -8.428 25.614 -14.339 1.00 63.23 H new ATOM 0 HA3 GLY A 35 -8.535 26.574 -12.878 1.00 63.23 H new ATOM 518 N GLU A 36 -6.353 24.670 -13.248 1.00 31.22 N ATOM 519 CA GLU A 36 -5.238 23.884 -12.733 1.00 34.52 C ATOM 520 C GLU A 36 -4.303 24.749 -11.893 1.00 11.51 C ATOM 521 O GLU A 36 -3.104 24.482 -11.805 1.00 41.32 O ATOM 522 CB GLU A 36 -4.460 23.244 -13.886 1.00 24.12 C ATOM 523 CG GLU A 36 -3.796 24.254 -14.807 1.00 41.44 C ATOM 524 CD GLU A 36 -4.571 24.468 -16.093 1.00 12.33 C ATOM 525 OE1 GLU A 36 -5.787 24.741 -16.016 1.00 12.22 O ATOM 526 OE2 GLU A 36 -3.960 24.361 -17.177 1.00 64.20 O1- ATOM 0 H GLU A 36 -6.150 25.177 -14.109 1.00 31.22 H new ATOM 0 HA GLU A 36 -5.645 23.097 -12.098 1.00 34.52 H new ATOM 0 HB2 GLU A 36 -3.697 22.583 -13.475 1.00 24.12 H new ATOM 0 HB3 GLU A 36 -5.139 22.623 -14.471 1.00 24.12 H new ATOM 0 HG2 GLU A 36 -3.696 25.206 -14.285 1.00 41.44 H new ATOM 0 HG3 GLU A 36 -2.788 23.914 -15.047 1.00 41.44 H new ATOM 533 N ASP A 37 -4.860 25.787 -11.280 1.00 14.25 N ATOM 534 CA ASP A 37 -4.077 26.693 -10.446 1.00 33.44 C ATOM 535 C ASP A 37 -4.441 26.528 -8.974 1.00 61.22 C ATOM 536 O ASP A 37 -4.123 27.381 -8.145 1.00 44.45 O ATOM 537 CB ASP A 37 -4.302 28.142 -10.881 1.00 73.21 C ATOM 538 CG ASP A 37 -5.602 28.712 -10.349 1.00 34.43 C ATOM 539 OD1 ASP A 37 -5.601 29.237 -9.216 1.00 22.00 O ATOM 540 OD2 ASP A 37 -6.621 28.632 -11.066 1.00 32.31 O1- ATOM 0 H ASP A 37 -5.850 26.023 -11.344 1.00 14.25 H new ATOM 0 HA ASP A 37 -3.023 26.444 -10.571 1.00 33.44 H new ATOM 0 HB2 ASP A 37 -3.471 28.756 -10.534 1.00 73.21 H new ATOM 0 HB3 ASP A 37 -4.304 28.195 -11.970 1.00 73.21 H new ATOM 545 N LYS A 38 -5.111 25.426 -8.655 1.00 22.12 N ATOM 546 CA LYS A 38 -5.520 25.147 -7.284 1.00 51.15 C ATOM 547 C LYS A 38 -5.076 23.752 -6.856 1.00 70.31 C ATOM 548 O LYS A 38 -4.122 23.599 -6.094 1.00 2.13 O ATOM 549 CB LYS A 38 -7.039 25.276 -7.145 1.00 64.50 C ATOM 550 CG LYS A 38 -7.541 26.706 -7.257 1.00 2.00 C ATOM 551 CD LYS A 38 -7.927 27.268 -5.900 1.00 1.03 C ATOM 552 CE LYS A 38 -9.417 27.107 -5.635 1.00 54.42 C ATOM 553 NZ LYS A 38 -9.710 26.977 -4.180 1.00 21.14 N1+ ATOM 0 H LYS A 38 -5.383 24.710 -9.329 1.00 22.12 H new ATOM 0 HA LYS A 38 -5.039 25.877 -6.633 1.00 51.15 H new ATOM 0 HB2 LYS A 38 -7.519 24.670 -7.914 1.00 64.50 H new ATOM 0 HB3 LYS A 38 -7.343 24.867 -6.181 1.00 64.50 H new ATOM 0 HG2 LYS A 38 -6.767 27.330 -7.704 1.00 2.00 H new ATOM 0 HG3 LYS A 38 -8.402 26.739 -7.924 1.00 2.00 H new ATOM 0 HD2 LYS A 38 -7.360 26.760 -5.120 1.00 1.03 H new ATOM 0 HD3 LYS A 38 -7.660 28.324 -5.852 1.00 1.03 H new ATOM 0 HE2 LYS A 38 -9.953 27.966 -6.038 1.00 54.42 H new ATOM 0 HE3 LYS A 38 -9.786 26.226 -6.160 1.00 54.42 H new ATOM 0 HZ1 LYS A 38 -10.735 26.869 -4.041 1.00 21.14 H new ATOM 0 HZ2 LYS A 38 -9.219 26.142 -3.800 1.00 21.14 H new ATOM 0 HZ3 LYS A 38 -9.381 27.829 -3.682 1.00 21.14 H new ATOM 567 N THR A 39 -5.775 22.736 -7.353 1.00 72.44 N ATOM 568 CA THR A 39 -5.453 21.353 -7.023 1.00 64.31 C ATOM 569 C THR A 39 -5.932 20.402 -8.113 1.00 44.10 C ATOM 570 O THR A 39 -7.031 20.555 -8.644 1.00 21.43 O ATOM 571 CB THR A 39 -6.082 20.935 -5.681 1.00 12.11 C ATOM 572 OG1 THR A 39 -5.841 21.942 -4.691 1.00 0.23 O ATOM 573 CG2 THR A 39 -5.514 19.606 -5.207 1.00 25.41 C ATOM 0 H THR A 39 -6.568 22.845 -7.986 1.00 72.44 H new ATOM 0 HA THR A 39 -4.368 21.292 -6.942 1.00 64.31 H new ATOM 0 HB THR A 39 -7.156 20.821 -5.829 1.00 12.11 H new ATOM 0 HG1 THR A 39 -6.246 21.669 -3.841 1.00 0.23 H new ATOM 0 HG21 THR A 39 -5.974 19.332 -4.257 1.00 25.41 H new ATOM 0 HG22 THR A 39 -5.725 18.835 -5.948 1.00 25.41 H new ATOM 0 HG23 THR A 39 -4.436 19.697 -5.075 1.00 25.41 H new ATOM 581 N GLU A 40 -5.099 19.419 -8.442 1.00 34.33 N ATOM 582 CA GLU A 40 -5.439 18.443 -9.470 1.00 53.02 C ATOM 583 C GLU A 40 -5.938 17.144 -8.844 1.00 1.15 C ATOM 584 O GLU A 40 -5.186 16.439 -8.170 1.00 21.40 O ATOM 585 CB GLU A 40 -4.225 18.161 -10.359 1.00 75.52 C ATOM 586 CG GLU A 40 -2.965 17.828 -9.578 1.00 31.14 C ATOM 587 CD GLU A 40 -2.228 16.628 -10.142 1.00 11.43 C ATOM 588 OE1 GLU A 40 -2.408 16.332 -11.342 1.00 75.02 O ATOM 589 OE2 GLU A 40 -1.473 15.986 -9.383 1.00 4.51 O1- ATOM 0 H GLU A 40 -4.185 19.278 -8.012 1.00 34.33 H new ATOM 0 HA GLU A 40 -6.238 18.861 -10.081 1.00 53.02 H new ATOM 0 HB2 GLU A 40 -4.459 17.332 -11.027 1.00 75.52 H new ATOM 0 HB3 GLU A 40 -4.034 19.032 -10.987 1.00 75.52 H new ATOM 0 HG2 GLU A 40 -2.301 18.692 -9.582 1.00 31.14 H new ATOM 0 HG3 GLU A 40 -3.228 17.633 -8.538 1.00 31.14 H new ATOM 596 N VAL A 41 -7.209 16.834 -9.072 1.00 25.11 N ATOM 597 CA VAL A 41 -7.810 15.621 -8.531 1.00 63.31 C ATOM 598 C VAL A 41 -8.009 14.573 -9.621 1.00 10.40 C ATOM 599 O VAL A 41 -8.734 14.799 -10.589 1.00 73.10 O ATOM 600 CB VAL A 41 -9.166 15.914 -7.862 1.00 34.23 C ATOM 601 CG1 VAL A 41 -9.674 14.687 -7.123 1.00 10.52 C ATOM 602 CG2 VAL A 41 -9.048 17.103 -6.920 1.00 51.50 C ATOM 0 H VAL A 41 -7.844 17.407 -9.628 1.00 25.11 H new ATOM 0 HA VAL A 41 -7.120 15.235 -7.780 1.00 63.31 H new ATOM 0 HB VAL A 41 -9.888 16.164 -8.639 1.00 34.23 H new ATOM 0 HG11 VAL A 41 -10.633 14.914 -6.657 1.00 10.52 H new ATOM 0 HG12 VAL A 41 -9.798 13.864 -7.827 1.00 10.52 H new ATOM 0 HG13 VAL A 41 -8.956 14.402 -6.354 1.00 10.52 H new ATOM 0 HG21 VAL A 41 -10.015 17.297 -6.456 1.00 51.50 H new ATOM 0 HG22 VAL A 41 -8.312 16.883 -6.147 1.00 51.50 H new ATOM 0 HG23 VAL A 41 -8.733 17.982 -7.482 1.00 51.50 H new ATOM 612 N CYS A 42 -7.362 13.425 -9.456 1.00 63.11 N ATOM 613 CA CYS A 42 -7.467 12.341 -10.425 1.00 33.11 C ATOM 614 C CYS A 42 -8.010 11.075 -9.768 1.00 24.30 C ATOM 615 O CYS A 42 -7.773 10.826 -8.586 1.00 41.24 O ATOM 616 CB CYS A 42 -6.101 12.056 -11.054 1.00 13.43 C ATOM 617 SG CYS A 42 -5.225 13.545 -11.633 1.00 71.02 S ATOM 0 H CYS A 42 -6.759 13.221 -8.659 1.00 63.11 H new ATOM 0 HA CYS A 42 -8.161 12.651 -11.206 1.00 33.11 H new ATOM 0 HB2 CYS A 42 -5.477 11.541 -10.324 1.00 13.43 H new ATOM 0 HB3 CYS A 42 -6.235 11.376 -11.895 1.00 13.43 H new ATOM 622 N SER A 43 -8.739 10.279 -10.544 1.00 33.21 N ATOM 623 CA SER A 43 -9.318 9.040 -10.038 1.00 3.32 C ATOM 624 C SER A 43 -9.438 8.002 -11.149 1.00 44.25 C ATOM 625 O SER A 43 -9.584 8.346 -12.322 1.00 64.35 O ATOM 626 CB SER A 43 -10.694 9.310 -9.424 1.00 31.44 C ATOM 627 OG SER A 43 -11.377 10.330 -10.134 1.00 73.10 O ATOM 0 H SER A 43 -8.943 10.470 -11.525 1.00 33.21 H new ATOM 0 HA SER A 43 -8.655 8.645 -9.268 1.00 3.32 H new ATOM 0 HB2 SER A 43 -11.287 8.395 -9.435 1.00 31.44 H new ATOM 0 HB3 SER A 43 -10.579 9.603 -8.380 1.00 31.44 H new ATOM 0 HG SER A 43 -12.254 10.483 -9.724 1.00 73.10 H new ATOM 633 N CYS A 44 -9.375 6.729 -10.771 1.00 21.04 N ATOM 634 CA CYS A 44 -9.476 5.639 -11.733 1.00 14.05 C ATOM 635 C CYS A 44 -10.916 5.465 -12.208 1.00 31.12 C ATOM 636 O CYS A 44 -11.835 5.348 -11.400 1.00 32.05 O ATOM 637 CB CYS A 44 -8.970 4.335 -11.113 1.00 42.14 C ATOM 638 SG CYS A 44 -8.227 3.181 -12.312 1.00 5.14 S ATOM 0 H CYS A 44 -9.254 6.428 -9.804 1.00 21.04 H new ATOM 0 HA CYS A 44 -8.856 5.888 -12.594 1.00 14.05 H new ATOM 0 HB2 CYS A 44 -8.231 4.572 -10.347 1.00 42.14 H new ATOM 0 HB3 CYS A 44 -9.800 3.837 -10.612 1.00 42.14 H new ATOM 643 N GLN A 45 -11.100 5.446 -13.525 1.00 54.21 N ATOM 644 CA GLN A 45 -12.427 5.286 -14.107 1.00 24.24 C ATOM 645 C GLN A 45 -12.392 4.314 -15.282 1.00 14.13 C ATOM 646 O GLN A 45 -11.351 3.735 -15.588 1.00 43.35 O ATOM 647 CB GLN A 45 -12.973 6.639 -14.565 1.00 53.33 C ATOM 648 CG GLN A 45 -13.121 7.649 -13.439 1.00 50.23 C ATOM 649 CD GLN A 45 -14.557 8.092 -13.237 1.00 72.23 C ATOM 650 OE1 GLN A 45 -15.196 8.603 -14.158 1.00 70.31 O ATOM 651 NE2 GLN A 45 -15.072 7.898 -12.029 1.00 44.21 N ATOM 0 H GLN A 45 -10.348 5.539 -14.208 1.00 54.21 H new ATOM 0 HA GLN A 45 -13.086 4.878 -13.340 1.00 24.24 H new ATOM 0 HB2 GLN A 45 -12.309 7.050 -15.326 1.00 53.33 H new ATOM 0 HB3 GLN A 45 -13.944 6.489 -15.037 1.00 53.33 H new ATOM 0 HG2 GLN A 45 -12.746 7.213 -12.513 1.00 50.23 H new ATOM 0 HG3 GLN A 45 -12.503 8.521 -13.654 1.00 50.23 H new ATOM 0 HE21 GLN A 45 -14.506 7.471 -11.296 1.00 44.21 H new ATOM 0 HE22 GLN A 45 -16.034 8.176 -11.834 1.00 44.21 H new ATOM 660 N GLN A 46 -13.537 4.140 -15.934 1.00 12.14 N ATOM 661 CA GLN A 46 -13.637 3.238 -17.075 1.00 41.42 C ATOM 662 C GLN A 46 -13.463 3.996 -18.386 1.00 5.14 C ATOM 663 O GLN A 46 -13.879 5.147 -18.526 1.00 24.54 O ATOM 664 CB GLN A 46 -14.985 2.515 -17.064 1.00 11.10 C ATOM 665 CG GLN A 46 -15.125 1.506 -15.936 1.00 25.01 C ATOM 666 CD GLN A 46 -16.135 0.420 -16.249 1.00 42.04 C ATOM 667 OE1 GLN A 46 -15.879 -0.765 -16.028 1.00 14.30 O ATOM 668 NE2 GLN A 46 -17.293 0.817 -16.765 1.00 63.22 N ATOM 0 H GLN A 46 -14.408 4.612 -15.692 1.00 12.14 H new ATOM 0 HA GLN A 46 -12.837 2.502 -16.995 1.00 41.42 H new ATOM 0 HB2 GLN A 46 -15.783 3.253 -16.981 1.00 11.10 H new ATOM 0 HB3 GLN A 46 -15.121 2.004 -18.017 1.00 11.10 H new ATOM 0 HG2 GLN A 46 -14.155 1.049 -15.739 1.00 25.01 H new ATOM 0 HG3 GLN A 46 -15.424 2.024 -15.025 1.00 25.01 H new ATOM 0 HE21 GLN A 46 -17.464 1.809 -16.932 1.00 63.22 H new ATOM 0 HE22 GLN A 46 -18.011 0.130 -16.994 1.00 63.22 H new ATOM 677 N PRO A 47 -12.833 3.339 -19.372 1.00 3.11 N ATOM 678 CA PRO A 47 -12.591 3.932 -20.690 1.00 71.54 C ATOM 679 C PRO A 47 -13.875 4.105 -21.493 1.00 24.42 C ATOM 680 O PRO A 47 -14.935 3.615 -21.103 1.00 63.14 O ATOM 681 CB PRO A 47 -11.668 2.918 -21.371 1.00 51.52 C ATOM 682 CG PRO A 47 -11.967 1.623 -20.699 1.00 4.44 C ATOM 683 CD PRO A 47 -12.312 1.965 -19.276 1.00 73.10 C ATOM 0 HA PRO A 47 -12.166 4.933 -20.614 1.00 71.54 H new ATOM 0 HB2 PRO A 47 -11.863 2.862 -22.442 1.00 51.52 H new ATOM 0 HB3 PRO A 47 -10.620 3.194 -21.251 1.00 51.52 H new ATOM 0 HG2 PRO A 47 -12.795 1.111 -21.189 1.00 4.44 H new ATOM 0 HG3 PRO A 47 -11.108 0.953 -20.742 1.00 4.44 H new ATOM 0 HD2 PRO A 47 -13.056 1.281 -18.867 1.00 73.10 H new ATOM 0 HD3 PRO A 47 -11.438 1.911 -18.627 1.00 73.10 H new ATOM 691 N LYS A 48 -13.774 4.808 -22.617 1.00 12.23 N ATOM 692 CA LYS A 48 -14.927 5.045 -23.477 1.00 53.34 C ATOM 693 C LYS A 48 -15.571 3.729 -23.902 1.00 4.31 C ATOM 694 O LYS A 48 -16.778 3.662 -24.131 1.00 21.32 O ATOM 695 CB LYS A 48 -14.511 5.844 -24.714 1.00 22.12 C ATOM 696 CG LYS A 48 -15.455 6.986 -25.047 1.00 65.34 C ATOM 697 CD LYS A 48 -14.871 8.329 -24.641 1.00 73.41 C ATOM 698 CE LYS A 48 -13.939 8.879 -25.710 1.00 25.03 C ATOM 699 NZ LYS A 48 -12.585 9.173 -25.167 1.00 31.44 N1+ ATOM 0 H LYS A 48 -12.905 5.223 -22.953 1.00 12.23 H new ATOM 0 HA LYS A 48 -15.659 5.620 -22.909 1.00 53.34 H new ATOM 0 HB2 LYS A 48 -13.510 6.246 -24.557 1.00 22.12 H new ATOM 0 HB3 LYS A 48 -14.454 5.170 -25.569 1.00 22.12 H new ATOM 0 HG2 LYS A 48 -15.663 6.987 -26.117 1.00 65.34 H new ATOM 0 HG3 LYS A 48 -16.406 6.833 -24.538 1.00 65.34 H new ATOM 0 HD2 LYS A 48 -15.679 9.039 -24.461 1.00 73.41 H new ATOM 0 HD3 LYS A 48 -14.327 8.221 -23.703 1.00 73.41 H new ATOM 0 HE2 LYS A 48 -13.855 8.159 -26.524 1.00 25.03 H new ATOM 0 HE3 LYS A 48 -14.367 9.789 -26.132 1.00 25.03 H new ATOM 0 HZ1 LYS A 48 -11.980 9.546 -25.926 1.00 31.44 H new ATOM 0 HZ2 LYS A 48 -12.661 9.879 -24.407 1.00 31.44 H new ATOM 0 HZ3 LYS A 48 -12.166 8.300 -24.788 1.00 31.44 H new ATOM 713 N SER A 49 -14.756 2.683 -24.003 1.00 23.35 N ATOM 714 CA SER A 49 -15.246 1.370 -24.402 1.00 62.00 C ATOM 715 C SER A 49 -16.172 0.789 -23.337 1.00 55.31 C ATOM 716 O SER A 49 -17.324 0.453 -23.616 1.00 25.21 O ATOM 717 CB SER A 49 -14.073 0.418 -24.647 1.00 71.41 C ATOM 718 OG SER A 49 -14.334 -0.439 -25.746 1.00 11.51 O ATOM 0 H SER A 49 -13.754 2.720 -23.814 1.00 23.35 H new ATOM 0 HA SER A 49 -15.811 1.486 -25.327 1.00 62.00 H new ATOM 0 HB2 SER A 49 -13.167 0.993 -24.837 1.00 71.41 H new ATOM 0 HB3 SER A 49 -13.891 -0.177 -23.752 1.00 71.41 H new ATOM 0 HG SER A 49 -13.569 -1.036 -25.884 1.00 11.51 H new ATOM 724 N HIS A 50 -15.660 0.672 -22.116 1.00 54.05 N ATOM 725 CA HIS A 50 -16.442 0.133 -21.009 1.00 65.15 C ATOM 726 C HIS A 50 -17.712 0.949 -20.790 1.00 50.32 C ATOM 727 O HIS A 50 -18.789 0.394 -20.574 1.00 30.13 O ATOM 728 CB HIS A 50 -15.606 0.117 -19.728 1.00 4.13 C ATOM 729 CG HIS A 50 -15.204 -1.258 -19.292 1.00 24.14 C ATOM 730 ND1 HIS A 50 -16.019 -2.076 -18.538 1.00 34.43 N ATOM 731 CD2 HIS A 50 -14.066 -1.959 -19.509 1.00 71.31 C ATOM 732 CE1 HIS A 50 -15.399 -3.221 -18.308 1.00 43.52 C ATOM 733 NE2 HIS A 50 -14.212 -3.175 -18.888 1.00 15.13 N ATOM 0 H HIS A 50 -14.708 0.943 -21.868 1.00 54.05 H new ATOM 0 HA HIS A 50 -16.728 -0.888 -21.263 1.00 65.15 H new ATOM 0 HB2 HIS A 50 -14.709 0.717 -19.882 1.00 4.13 H new ATOM 0 HB3 HIS A 50 -16.174 0.592 -18.928 1.00 4.13 H new ATOM 0 HD1 HIS A 50 -16.954 -1.835 -18.209 1.00 34.43 H new ATOM 0 HD2 HIS A 50 -13.204 -1.624 -20.067 1.00 71.31 H new ATOM 0 HE1 HIS A 50 -15.795 -4.052 -17.743 1.00 43.52 H new ATOM 741 N LYS A 51 -17.578 2.270 -20.850 1.00 44.12 N ATOM 742 CA LYS A 51 -18.715 3.163 -20.660 1.00 2.21 C ATOM 743 C LYS A 51 -19.793 2.903 -21.707 1.00 62.25 C ATOM 744 O LYS A 51 -20.921 2.539 -21.372 1.00 4.31 O ATOM 745 CB LYS A 51 -18.260 4.623 -20.732 1.00 12.33 C ATOM 746 CG LYS A 51 -17.717 5.156 -19.418 1.00 45.42 C ATOM 747 CD LYS A 51 -16.755 6.312 -19.640 1.00 53.44 C ATOM 748 CE LYS A 51 -16.710 7.239 -18.436 1.00 5.03 C ATOM 749 NZ LYS A 51 -16.028 8.525 -18.752 1.00 60.40 N1+ ATOM 0 H LYS A 51 -16.693 2.746 -21.029 1.00 44.12 H new ATOM 0 HA LYS A 51 -19.137 2.968 -19.674 1.00 2.21 H new ATOM 0 HB2 LYS A 51 -17.491 4.718 -21.498 1.00 12.33 H new ATOM 0 HB3 LYS A 51 -19.101 5.242 -21.046 1.00 12.33 H new ATOM 0 HG2 LYS A 51 -18.544 5.485 -18.788 1.00 45.42 H new ATOM 0 HG3 LYS A 51 -17.207 4.355 -18.882 1.00 45.42 H new ATOM 0 HD2 LYS A 51 -15.756 5.923 -19.838 1.00 53.44 H new ATOM 0 HD3 LYS A 51 -17.059 6.875 -20.523 1.00 53.44 H new ATOM 0 HE2 LYS A 51 -17.725 7.441 -18.095 1.00 5.03 H new ATOM 0 HE3 LYS A 51 -16.190 6.744 -17.616 1.00 5.03 H new ATOM 0 HZ1 LYS A 51 -16.018 9.130 -17.906 1.00 60.40 H new ATOM 0 HZ2 LYS A 51 -15.051 8.335 -19.054 1.00 60.40 H new ATOM 0 HZ3 LYS A 51 -16.539 9.010 -19.518 1.00 60.40 H new ATOM 763 N ILE A 52 -19.438 3.090 -22.974 1.00 51.42 N ATOM 764 CA ILE A 52 -20.374 2.872 -24.069 1.00 21.10 C ATOM 765 C ILE A 52 -20.946 1.458 -24.031 1.00 22.31 C ATOM 766 O ILE A 52 -22.152 1.262 -24.178 1.00 23.35 O ATOM 767 CB ILE A 52 -19.707 3.109 -25.437 1.00 1.14 C ATOM 768 CG1 ILE A 52 -19.174 4.540 -25.529 1.00 34.40 C ATOM 769 CG2 ILE A 52 -20.692 2.829 -26.562 1.00 63.31 C ATOM 770 CD1 ILE A 52 -18.081 4.713 -26.558 1.00 44.33 C ATOM 0 H ILE A 52 -18.509 3.392 -23.267 1.00 51.42 H new ATOM 0 HA ILE A 52 -21.183 3.591 -23.940 1.00 21.10 H new ATOM 0 HB ILE A 52 -18.866 2.423 -25.539 1.00 1.14 H new ATOM 0 HG12 ILE A 52 -19.998 5.211 -25.770 1.00 34.40 H new ATOM 0 HG13 ILE A 52 -18.793 4.841 -24.553 1.00 34.40 H new ATOM 0 HG21 ILE A 52 -20.206 3.001 -27.522 1.00 63.31 H new ATOM 0 HG22 ILE A 52 -21.025 1.793 -26.504 1.00 63.31 H new ATOM 0 HG23 ILE A 52 -21.552 3.492 -26.467 1.00 63.31 H new ATOM 0 HD11 ILE A 52 -17.752 5.752 -26.568 1.00 44.33 H new ATOM 0 HD12 ILE A 52 -17.239 4.068 -26.307 1.00 44.33 H new ATOM 0 HD13 ILE A 52 -18.463 4.444 -27.543 1.00 44.33 H new ATOM 782 N ALA A 53 -20.071 0.479 -23.833 1.00 71.32 N ATOM 783 CA ALA A 53 -20.488 -0.917 -23.772 1.00 32.22 C ATOM 784 C ALA A 53 -21.562 -1.123 -22.710 1.00 14.34 C ATOM 785 O ALA A 53 -22.642 -1.637 -22.999 1.00 21.31 O ATOM 786 CB ALA A 53 -19.291 -1.814 -23.495 1.00 63.40 C ATOM 0 H ALA A 53 -19.069 0.626 -23.712 1.00 71.32 H new ATOM 0 HA ALA A 53 -20.913 -1.186 -24.739 1.00 32.22 H new ATOM 0 HB1 ALA A 53 -19.617 -2.853 -23.452 1.00 63.40 H new ATOM 0 HB2 ALA A 53 -18.556 -1.697 -24.292 1.00 63.40 H new ATOM 0 HB3 ALA A 53 -18.840 -1.536 -22.542 1.00 63.40 H new ATOM 792 N GLU A 54 -21.258 -0.719 -21.481 1.00 2.43 N ATOM 793 CA GLU A 54 -22.199 -0.861 -20.376 1.00 2.15 C ATOM 794 C GLU A 54 -23.526 -0.182 -20.700 1.00 14.44 C ATOM 795 O GLU A 54 -24.598 -0.735 -20.450 1.00 22.50 O ATOM 796 CB GLU A 54 -21.609 -0.267 -19.095 1.00 25.22 C ATOM 797 CG GLU A 54 -20.819 -1.267 -18.267 1.00 55.23 C ATOM 798 CD GLU A 54 -20.916 -0.998 -16.778 1.00 71.55 C ATOM 799 OE1 GLU A 54 -21.123 0.174 -16.398 1.00 2.15 O1- ATOM 800 OE2 GLU A 54 -20.785 -1.960 -15.993 1.00 60.22 O ATOM 0 H GLU A 54 -20.368 -0.291 -21.225 1.00 2.43 H new ATOM 0 HA GLU A 54 -22.383 -1.925 -20.224 1.00 2.15 H new ATOM 0 HB2 GLU A 54 -20.959 0.568 -19.358 1.00 25.22 H new ATOM 0 HB3 GLU A 54 -22.418 0.137 -18.486 1.00 25.22 H new ATOM 0 HG2 GLU A 54 -21.183 -2.273 -18.475 1.00 55.23 H new ATOM 0 HG3 GLU A 54 -19.772 -1.238 -18.570 1.00 55.23 H new ATOM 807 N LYS A 55 -23.447 1.020 -21.260 1.00 42.04 N ATOM 808 CA LYS A 55 -24.642 1.777 -21.620 1.00 62.21 C ATOM 809 C LYS A 55 -25.522 0.979 -22.576 1.00 74.32 C ATOM 810 O LYS A 55 -26.736 0.893 -22.391 1.00 61.41 O ATOM 811 CB LYS A 55 -24.251 3.110 -22.261 1.00 42.01 C ATOM 812 CG LYS A 55 -23.500 4.039 -21.322 1.00 50.53 C ATOM 813 CD LYS A 55 -24.451 4.936 -20.547 1.00 25.35 C ATOM 814 CE LYS A 55 -23.868 6.326 -20.348 1.00 62.01 C ATOM 815 NZ LYS A 55 -24.920 7.380 -20.386 1.00 10.45 N1+ ATOM 0 H LYS A 55 -22.569 1.492 -21.475 1.00 42.04 H new ATOM 0 HA LYS A 55 -25.208 1.971 -20.709 1.00 62.21 H new ATOM 0 HB2 LYS A 55 -23.633 2.915 -23.137 1.00 42.01 H new ATOM 0 HB3 LYS A 55 -25.152 3.613 -22.612 1.00 42.01 H new ATOM 0 HG2 LYS A 55 -22.905 3.450 -20.625 1.00 50.53 H new ATOM 0 HG3 LYS A 55 -22.805 4.653 -21.895 1.00 50.53 H new ATOM 0 HD2 LYS A 55 -25.399 5.011 -21.081 1.00 25.35 H new ATOM 0 HD3 LYS A 55 -24.666 4.488 -19.577 1.00 25.35 H new ATOM 0 HE2 LYS A 55 -23.347 6.368 -19.392 1.00 62.01 H new ATOM 0 HE3 LYS A 55 -23.128 6.524 -21.123 1.00 62.01 H new ATOM 0 HZ1 LYS A 55 -24.482 8.313 -20.247 1.00 10.45 H new ATOM 0 HZ2 LYS A 55 -25.401 7.358 -21.308 1.00 10.45 H new ATOM 0 HZ3 LYS A 55 -25.613 7.206 -19.630 1.00 10.45 H new ATOM 829 N ILE A 56 -24.903 0.397 -23.597 1.00 15.20 N ATOM 830 CA ILE A 56 -25.631 -0.395 -24.582 1.00 22.45 C ATOM 831 C ILE A 56 -26.288 -1.609 -23.932 1.00 41.25 C ATOM 832 O ILE A 56 -27.498 -1.806 -24.043 1.00 40.43 O ATOM 833 CB ILE A 56 -24.705 -0.871 -25.716 1.00 74.24 C ATOM 834 CG1 ILE A 56 -24.075 0.328 -26.428 1.00 22.41 C ATOM 835 CG2 ILE A 56 -25.480 -1.733 -26.703 1.00 1.53 C ATOM 836 CD1 ILE A 56 -22.778 -0.002 -27.133 1.00 64.35 C ATOM 0 H ILE A 56 -23.899 0.459 -23.764 1.00 15.20 H new ATOM 0 HA ILE A 56 -26.402 0.251 -25.002 1.00 22.45 H new ATOM 0 HB ILE A 56 -23.906 -1.473 -25.285 1.00 74.24 H new ATOM 0 HG12 ILE A 56 -24.785 0.722 -27.155 1.00 22.41 H new ATOM 0 HG13 ILE A 56 -23.893 1.118 -25.700 1.00 22.41 H new ATOM 0 HG21 ILE A 56 -24.813 -2.063 -27.500 1.00 1.53 H new ATOM 0 HG22 ILE A 56 -25.886 -2.603 -26.186 1.00 1.53 H new ATOM 0 HG23 ILE A 56 -26.297 -1.152 -27.131 1.00 1.53 H new ATOM 0 HD11 ILE A 56 -22.388 0.894 -27.616 1.00 64.35 H new ATOM 0 HD12 ILE A 56 -22.052 -0.368 -26.407 1.00 64.35 H new ATOM 0 HD13 ILE A 56 -22.958 -0.770 -27.885 1.00 64.35 H new ATOM 848 N ILE A 57 -25.482 -2.418 -23.253 1.00 70.44 N ATOM 849 CA ILE A 57 -25.985 -3.610 -22.584 1.00 11.21 C ATOM 850 C ILE A 57 -27.149 -3.272 -21.659 1.00 70.25 C ATOM 851 O ILE A 57 -28.143 -3.997 -21.604 1.00 24.44 O ATOM 852 CB ILE A 57 -24.881 -4.306 -21.767 1.00 11.44 C ATOM 853 CG1 ILE A 57 -23.712 -4.695 -22.674 1.00 45.21 C ATOM 854 CG2 ILE A 57 -25.438 -5.531 -21.057 1.00 20.02 C ATOM 855 CD1 ILE A 57 -24.079 -5.722 -23.723 1.00 25.35 C ATOM 0 H ILE A 57 -24.478 -2.269 -23.152 1.00 70.44 H new ATOM 0 HA ILE A 57 -26.329 -4.288 -23.365 1.00 11.21 H new ATOM 0 HB ILE A 57 -24.515 -3.609 -21.013 1.00 11.44 H new ATOM 0 HG12 ILE A 57 -23.333 -3.801 -23.169 1.00 45.21 H new ATOM 0 HG13 ILE A 57 -22.901 -5.088 -22.060 1.00 45.21 H new ATOM 0 HG21 ILE A 57 -24.645 -6.011 -20.484 1.00 20.02 H new ATOM 0 HG22 ILE A 57 -26.240 -5.228 -20.384 1.00 20.02 H new ATOM 0 HG23 ILE A 57 -25.829 -6.232 -21.794 1.00 20.02 H new ATOM 0 HD11 ILE A 57 -23.203 -5.951 -24.330 1.00 25.35 H new ATOM 0 HD12 ILE A 57 -24.430 -6.631 -23.235 1.00 25.35 H new ATOM 0 HD13 ILE A 57 -24.869 -5.325 -24.361 1.00 25.35 H new ATOM 867 N ASP A 58 -27.021 -2.166 -20.935 1.00 20.21 N ATOM 868 CA ASP A 58 -28.062 -1.728 -20.014 1.00 22.34 C ATOM 869 C ASP A 58 -29.356 -1.422 -20.764 1.00 0.54 C ATOM 870 O ASP A 58 -30.408 -1.989 -20.467 1.00 42.41 O ATOM 871 CB ASP A 58 -27.603 -0.493 -19.239 1.00 72.11 C ATOM 872 CG ASP A 58 -26.893 -0.850 -17.948 1.00 63.01 C ATOM 873 OD1 ASP A 58 -27.514 -1.519 -17.095 1.00 12.01 O1- ATOM 874 OD2 ASP A 58 -25.717 -0.461 -17.791 1.00 54.51 O ATOM 0 H ASP A 58 -26.205 -1.555 -20.969 1.00 20.21 H new ATOM 0 HA ASP A 58 -28.253 -2.537 -19.309 1.00 22.34 H new ATOM 0 HB2 ASP A 58 -26.935 0.098 -19.866 1.00 72.11 H new ATOM 0 HB3 ASP A 58 -28.467 0.133 -19.014 1.00 72.11 H new ATOM 879 N LYS A 59 -29.271 -0.519 -21.735 1.00 63.32 N ATOM 880 CA LYS A 59 -30.433 -0.137 -22.528 1.00 22.14 C ATOM 881 C LYS A 59 -31.004 -1.339 -23.274 1.00 34.42 C ATOM 882 O LYS A 59 -32.189 -1.372 -23.602 1.00 33.21 O ATOM 883 CB LYS A 59 -30.057 0.962 -23.524 1.00 24.53 C ATOM 884 CG LYS A 59 -30.731 2.294 -23.243 1.00 31.52 C ATOM 885 CD LYS A 59 -31.614 2.729 -24.401 1.00 24.14 C ATOM 886 CE LYS A 59 -30.860 3.629 -25.369 1.00 0.53 C ATOM 887 NZ LYS A 59 -30.553 2.933 -26.648 1.00 13.54 N1+ ATOM 0 H LYS A 59 -28.409 -0.038 -21.992 1.00 63.32 H new ATOM 0 HA LYS A 59 -31.196 0.242 -21.848 1.00 22.14 H new ATOM 0 HB2 LYS A 59 -28.976 1.101 -23.508 1.00 24.53 H new ATOM 0 HB3 LYS A 59 -30.322 0.635 -24.530 1.00 24.53 H new ATOM 0 HG2 LYS A 59 -31.331 2.215 -22.337 1.00 31.52 H new ATOM 0 HG3 LYS A 59 -29.972 3.054 -23.057 1.00 31.52 H new ATOM 0 HD2 LYS A 59 -31.981 1.850 -24.931 1.00 24.14 H new ATOM 0 HD3 LYS A 59 -32.487 3.257 -24.016 1.00 24.14 H new ATOM 0 HE2 LYS A 59 -31.453 4.520 -25.574 1.00 0.53 H new ATOM 0 HE3 LYS A 59 -29.932 3.964 -24.906 1.00 0.53 H new ATOM 0 HZ1 LYS A 59 -30.039 3.579 -27.280 1.00 13.54 H new ATOM 0 HZ2 LYS A 59 -29.965 2.097 -26.456 1.00 13.54 H new ATOM 0 HZ3 LYS A 59 -31.440 2.636 -27.103 1.00 13.54 H new ATOM 901 N ALA A 60 -30.152 -2.325 -23.535 1.00 10.13 N ATOM 902 CA ALA A 60 -30.573 -3.531 -24.239 1.00 51.11 C ATOM 903 C ALA A 60 -31.448 -4.408 -23.349 1.00 0.25 C ATOM 904 O ALA A 60 -32.539 -4.819 -23.746 1.00 3.21 O ATOM 905 CB ALA A 60 -29.360 -4.311 -24.722 1.00 31.23 C ATOM 0 H ALA A 60 -29.167 -2.313 -23.270 1.00 10.13 H new ATOM 0 HA ALA A 60 -31.165 -3.230 -25.103 1.00 51.11 H new ATOM 0 HB1 ALA A 60 -29.689 -5.208 -25.246 1.00 31.23 H new ATOM 0 HB2 ALA A 60 -28.774 -3.690 -25.400 1.00 31.23 H new ATOM 0 HB3 ALA A 60 -28.746 -4.594 -23.867 1.00 31.23 H new