USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 309 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 Single : A 1 GLY N :NH3+ 133:sc= 0.00991 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= -0.224 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 ASN :FLIP amide:sc= 0 F(o=-0.87,f=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= 0 X(o=0,f=-0.008) USER MOD Single : A 29 GLN : amide:sc=-0.00036 X(o=-0.00036,f=0) USER MOD Single : A 31 SER OG : rot -87:sc= 1.27 USER MOD Single : A 34 ASN :FLIP amide:sc= -0.0138 F(o=-0.64,f=-0.014) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 HIS : no HD1:sc=-0.00176 X(o=-0.0018,f=-0.00015) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -19.508 0.194 13.182 1.00 73.01 N ATOM 2 CA GLY A 1 -19.872 0.351 11.785 1.00 74.23 C ATOM 3 C GLY A 1 -19.213 1.558 11.149 1.00 3.13 C ATOM 4 O GLY A 1 -19.092 2.612 11.772 1.00 41.42 O ATOM 0 H1 GLY A 1 -20.364 0.016 13.746 1.00 73.01 H new ATOM 0 H2 GLY A 1 -18.854 -0.609 13.282 1.00 73.01 H new ATOM 0 H3 GLY A 1 -19.045 1.062 13.520 1.00 73.01 H new ATOM 0 HA2 GLY A 1 -19.588 -0.546 11.235 1.00 74.23 H new ATOM 0 HA3 GLY A 1 -20.955 0.446 11.703 1.00 74.23 H new ATOM 8 N THR A 2 -18.783 1.403 9.899 1.00 72.32 N ATOM 9 CA THR A 2 -18.129 2.487 9.178 1.00 23.04 C ATOM 10 C THR A 2 -17.814 2.081 7.743 1.00 43.31 C ATOM 11 O THR A 2 -16.845 2.558 7.151 1.00 64.34 O ATOM 12 CB THR A 2 -16.826 2.921 9.874 1.00 42.11 C ATOM 13 OG1 THR A 2 -16.382 1.893 10.765 1.00 62.20 O ATOM 14 CG2 THR A 2 -17.031 4.217 10.648 1.00 3.51 C ATOM 0 H THR A 2 -18.876 0.538 9.367 1.00 72.32 H new ATOM 0 HA THR A 2 -18.825 3.326 9.172 1.00 23.04 H new ATOM 0 HB THR A 2 -16.069 3.090 9.108 1.00 42.11 H new ATOM 0 HG1 THR A 2 -15.552 2.176 11.203 1.00 62.20 H new ATOM 0 HG21 THR A 2 -16.097 4.504 11.131 1.00 3.51 H new ATOM 0 HG22 THR A 2 -17.342 5.005 9.962 1.00 3.51 H new ATOM 0 HG23 THR A 2 -17.801 4.071 11.405 1.00 3.51 H new ATOM 22 N TRP A 3 -18.639 1.199 7.188 1.00 21.21 N ATOM 23 CA TRP A 3 -18.446 0.730 5.821 1.00 21.32 C ATOM 24 C TRP A 3 -18.779 1.827 4.816 1.00 52.11 C ATOM 25 O TRP A 3 -18.269 1.832 3.696 1.00 42.42 O ATOM 26 CB TRP A 3 -19.316 -0.500 5.556 1.00 74.20 C ATOM 27 CG TRP A 3 -18.906 -1.700 6.356 1.00 71.43 C ATOM 28 CD1 TRP A 3 -19.545 -2.215 7.448 1.00 44.13 C ATOM 29 CD2 TRP A 3 -17.764 -2.533 6.127 1.00 32.05 C ATOM 30 NE1 TRP A 3 -18.869 -3.318 7.912 1.00 64.45 N ATOM 31 CE2 TRP A 3 -17.774 -3.534 7.119 1.00 1.44 C ATOM 32 CE3 TRP A 3 -16.736 -2.532 5.181 1.00 13.54 C ATOM 33 CZ2 TRP A 3 -16.795 -4.521 7.188 1.00 10.52 C ATOM 34 CZ3 TRP A 3 -15.766 -3.513 5.252 1.00 63.35 C ATOM 35 CH2 TRP A 3 -15.800 -4.497 6.249 1.00 32.23 C ATOM 0 H TRP A 3 -19.446 0.795 7.663 1.00 21.21 H new ATOM 0 HA TRP A 3 -17.397 0.459 5.701 1.00 21.32 H new ATOM 0 HB2 TRP A 3 -20.354 -0.258 5.783 1.00 74.20 H new ATOM 0 HB3 TRP A 3 -19.271 -0.747 4.495 1.00 74.20 H new ATOM 0 HD1 TRP A 3 -20.449 -1.814 7.883 1.00 44.13 H new ATOM 0 HE1 TRP A 3 -19.139 -3.884 8.717 1.00 64.45 H new ATOM 0 HE3 TRP A 3 -16.700 -1.778 4.408 1.00 13.54 H new ATOM 0 HZ2 TRP A 3 -16.820 -5.280 7.956 1.00 10.52 H new ATOM 0 HZ3 TRP A 3 -14.967 -3.522 4.526 1.00 63.35 H new ATOM 0 HH2 TRP A 3 -15.027 -5.250 6.277 1.00 32.23 H new ATOM 46 N ASP A 4 -19.637 2.757 5.224 1.00 31.24 N ATOM 47 CA ASP A 4 -20.036 3.860 4.359 1.00 50.51 C ATOM 48 C ASP A 4 -18.924 4.897 4.252 1.00 71.42 C ATOM 49 O ASP A 4 -18.628 5.397 3.166 1.00 14.03 O ATOM 50 CB ASP A 4 -21.311 4.516 4.890 1.00 21.44 C ATOM 51 CG ASP A 4 -21.844 5.588 3.958 1.00 23.44 C ATOM 52 OD1 ASP A 4 -21.241 6.681 3.906 1.00 22.51 O ATOM 53 OD2 ASP A 4 -22.861 5.332 3.280 1.00 21.11 O ATOM 0 H ASP A 4 -20.069 2.768 6.148 1.00 31.24 H new ATOM 0 HA ASP A 4 -20.230 3.457 3.365 1.00 50.51 H new ATOM 0 HB2 ASP A 4 -22.075 3.753 5.035 1.00 21.44 H new ATOM 0 HB3 ASP A 4 -21.110 4.956 5.867 1.00 21.44 H new ATOM 59 N ASP A 5 -18.309 5.217 5.385 1.00 61.33 N ATOM 60 CA ASP A 5 -17.226 6.194 5.419 1.00 61.12 C ATOM 61 C ASP A 5 -15.915 5.569 4.953 1.00 2.04 C ATOM 62 O ASP A 5 -15.172 6.172 4.177 1.00 64.33 O ATOM 63 CB ASP A 5 -17.063 6.757 6.832 1.00 15.20 C ATOM 64 CG ASP A 5 -17.922 7.984 7.070 1.00 64.04 C ATOM 65 OD1 ASP A 5 -19.137 7.920 6.795 1.00 74.43 O ATOM 66 OD2 ASP A 5 -17.375 9.009 7.530 1.00 3.11 O ATOM 0 H ASP A 5 -18.542 4.814 6.293 1.00 61.33 H new ATOM 0 HA ASP A 5 -17.482 7.007 4.739 1.00 61.12 H new ATOM 0 HB2 ASP A 5 -17.324 5.988 7.559 1.00 15.20 H new ATOM 0 HB3 ASP A 5 -16.017 7.012 7.000 1.00 15.20 H new ATOM 72 N ILE A 6 -15.637 4.361 5.429 1.00 74.12 N ATOM 73 CA ILE A 6 -14.418 3.657 5.059 1.00 51.32 C ATOM 74 C ILE A 6 -14.512 3.099 3.644 1.00 1.13 C ATOM 75 O ILE A 6 -13.507 2.980 2.944 1.00 60.44 O ATOM 76 CB ILE A 6 -14.117 2.503 6.035 1.00 64.42 C ATOM 77 CG1 ILE A 6 -13.936 3.042 7.456 1.00 63.32 C ATOM 78 CG2 ILE A 6 -12.875 1.743 5.591 1.00 3.35 C ATOM 79 CD1 ILE A 6 -13.815 1.957 8.503 1.00 31.13 C ATOM 0 H ILE A 6 -16.241 3.849 6.073 1.00 74.12 H new ATOM 0 HA ILE A 6 -13.607 4.384 5.106 1.00 51.32 H new ATOM 0 HB ILE A 6 -14.962 1.815 6.031 1.00 64.42 H new ATOM 0 HG12 ILE A 6 -13.044 3.667 7.488 1.00 63.32 H new ATOM 0 HG13 ILE A 6 -14.783 3.682 7.704 1.00 63.32 H new ATOM 0 HG21 ILE A 6 -12.676 0.931 6.291 1.00 3.35 H new ATOM 0 HG22 ILE A 6 -13.037 1.332 4.595 1.00 3.35 H new ATOM 0 HG23 ILE A 6 -12.022 2.421 5.569 1.00 3.35 H new ATOM 0 HD11 ILE A 6 -13.689 2.412 9.486 1.00 31.13 H new ATOM 0 HD12 ILE A 6 -14.717 1.345 8.499 1.00 31.13 H new ATOM 0 HD13 ILE A 6 -12.951 1.331 8.280 1.00 31.13 H new ATOM 91 N GLY A 7 -15.727 2.757 3.228 1.00 43.02 N ATOM 92 CA GLY A 7 -15.931 2.217 1.897 1.00 35.02 C ATOM 93 C GLY A 7 -15.962 3.296 0.831 1.00 43.52 C ATOM 94 O GLY A 7 -15.341 3.152 -0.223 1.00 53.12 O ATOM 0 H GLY A 7 -16.574 2.844 3.789 1.00 43.02 H new ATOM 0 HA2 GLY A 7 -15.134 1.509 1.670 1.00 35.02 H new ATOM 0 HA3 GLY A 7 -16.868 1.661 1.874 1.00 35.02 H new ATOM 98 N GLN A 8 -16.685 4.375 1.105 1.00 42.44 N ATOM 99 CA GLN A 8 -16.795 5.481 0.161 1.00 64.02 C ATOM 100 C GLN A 8 -15.529 6.331 0.168 1.00 33.01 C ATOM 101 O GLN A 8 -15.557 7.501 0.548 1.00 33.01 O ATOM 102 CB GLN A 8 -18.008 6.349 0.498 1.00 13.53 C ATOM 103 CG GLN A 8 -18.334 7.379 -0.571 1.00 71.55 C ATOM 104 CD GLN A 8 -19.540 6.993 -1.405 1.00 23.22 C ATOM 105 OE1 GLN A 8 -20.670 7.374 -1.097 1.00 31.12 O ATOM 106 NE2 GLN A 8 -19.306 6.233 -2.469 1.00 41.55 N ATOM 0 H GLN A 8 -17.204 4.508 1.973 1.00 42.44 H new ATOM 0 HA GLN A 8 -16.924 5.062 -0.837 1.00 64.02 H new ATOM 0 HB2 GLN A 8 -18.875 5.705 0.647 1.00 13.53 H new ATOM 0 HB3 GLN A 8 -17.826 6.862 1.442 1.00 13.53 H new ATOM 0 HG2 GLN A 8 -18.518 8.343 -0.097 1.00 71.55 H new ATOM 0 HG3 GLN A 8 -17.471 7.505 -1.224 1.00 71.55 H new ATOM 0 HE21 GLN A 8 -18.354 5.940 -2.687 1.00 41.55 H new ATOM 0 HE22 GLN A 8 -20.079 5.942 -3.068 1.00 41.55 H new ATOM 115 N GLY A 9 -14.418 5.734 -0.255 1.00 74.12 N ATOM 116 CA GLY A 9 -13.158 6.451 -0.288 1.00 54.42 C ATOM 117 C GLY A 9 -11.970 5.529 -0.477 1.00 12.24 C ATOM 118 O GLY A 9 -10.940 5.934 -1.016 1.00 40.12 O ATOM 0 H GLY A 9 -14.369 4.767 -0.575 1.00 74.12 H new ATOM 0 HA2 GLY A 9 -13.180 7.181 -1.098 1.00 54.42 H new ATOM 0 HA3 GLY A 9 -13.037 7.009 0.641 1.00 54.42 H new ATOM 122 N ILE A 10 -12.114 4.283 -0.034 1.00 62.20 N ATOM 123 CA ILE A 10 -11.044 3.303 -0.157 1.00 42.43 C ATOM 124 C ILE A 10 -10.636 3.112 -1.614 1.00 34.04 C ATOM 125 O ILE A 10 -9.549 2.618 -1.907 1.00 31.30 O ATOM 126 CB ILE A 10 -11.460 1.940 0.430 1.00 65.03 C ATOM 127 CG1 ILE A 10 -10.251 1.005 0.512 1.00 1.22 C ATOM 128 CG2 ILE A 10 -12.563 1.316 -0.411 1.00 10.14 C ATOM 129 CD1 ILE A 10 -10.573 -0.349 1.105 1.00 72.25 C ATOM 0 H ILE A 10 -12.961 3.930 0.412 1.00 62.20 H new ATOM 0 HA ILE A 10 -10.196 3.690 0.407 1.00 42.43 H new ATOM 0 HB ILE A 10 -11.843 2.097 1.438 1.00 65.03 H new ATOM 0 HG12 ILE A 10 -9.841 0.866 -0.488 1.00 1.22 H new ATOM 0 HG13 ILE A 10 -9.475 1.480 1.112 1.00 1.22 H new ATOM 0 HG21 ILE A 10 -12.846 0.354 0.016 1.00 10.14 H new ATOM 0 HG22 ILE A 10 -13.430 1.977 -0.423 1.00 10.14 H new ATOM 0 HG23 ILE A 10 -12.205 1.169 -1.430 1.00 10.14 H new ATOM 0 HD11 ILE A 10 -9.670 -0.958 1.132 1.00 72.25 H new ATOM 0 HD12 ILE A 10 -10.955 -0.221 2.118 1.00 72.25 H new ATOM 0 HD13 ILE A 10 -11.327 -0.844 0.493 1.00 72.25 H new ATOM 141 N GLY A 11 -11.519 3.510 -2.526 1.00 25.21 N ATOM 142 CA GLY A 11 -11.232 3.378 -3.942 1.00 1.24 C ATOM 143 C GLY A 11 -9.895 3.982 -4.323 1.00 12.23 C ATOM 144 O GLY A 11 -9.294 3.590 -5.323 1.00 63.12 O ATOM 0 H GLY A 11 -12.427 3.921 -2.309 1.00 25.21 H new ATOM 0 HA2 GLY A 11 -11.241 2.323 -4.214 1.00 1.24 H new ATOM 0 HA3 GLY A 11 -12.022 3.862 -4.516 1.00 1.24 H new ATOM 148 N ARG A 12 -9.431 4.937 -3.525 1.00 71.51 N ATOM 149 CA ARG A 12 -8.158 5.599 -3.785 1.00 74.03 C ATOM 150 C ARG A 12 -7.616 6.253 -2.518 1.00 45.10 C ATOM 151 O ARG A 12 -6.416 6.210 -2.249 1.00 53.33 O ATOM 152 CB ARG A 12 -8.321 6.648 -4.887 1.00 50.45 C ATOM 153 CG ARG A 12 -9.272 7.775 -4.519 1.00 14.43 C ATOM 154 CD ARG A 12 -9.464 8.742 -5.676 1.00 73.11 C ATOM 155 NE ARG A 12 -10.579 8.351 -6.536 1.00 40.11 N ATOM 156 CZ ARG A 12 -10.739 8.795 -7.777 1.00 2.33 C ATOM 157 NH1 ARG A 12 -9.861 9.639 -8.302 1.00 30.11 N ATOM 158 NH2 ARG A 12 -11.779 8.396 -8.497 1.00 14.13 N ATOM 0 H ARG A 12 -9.917 5.270 -2.693 1.00 71.51 H new ATOM 0 HA ARG A 12 -7.444 4.844 -4.115 1.00 74.03 H new ATOM 0 HB2 ARG A 12 -7.344 7.070 -5.122 1.00 50.45 H new ATOM 0 HB3 ARG A 12 -8.683 6.159 -5.792 1.00 50.45 H new ATOM 0 HG2 ARG A 12 -10.236 7.358 -4.228 1.00 14.43 H new ATOM 0 HG3 ARG A 12 -8.883 8.313 -3.654 1.00 14.43 H new ATOM 0 HD2 ARG A 12 -9.641 9.744 -5.286 1.00 73.11 H new ATOM 0 HD3 ARG A 12 -8.549 8.787 -6.267 1.00 73.11 H new ATOM 0 HE ARG A 12 -11.272 7.702 -6.163 1.00 40.11 H new ATOM 0 HH11 ARG A 12 -9.060 9.949 -7.752 1.00 30.11 H new ATOM 0 HH12 ARG A 12 -9.987 9.978 -9.256 1.00 30.11 H new ATOM 0 HH21 ARG A 12 -12.457 7.747 -8.097 1.00 14.13 H new ATOM 0 HH22 ARG A 12 -11.901 8.738 -9.450 1.00 14.13 H new ATOM 172 N VAL A 13 -8.510 6.860 -1.744 1.00 73.15 N ATOM 173 CA VAL A 13 -8.122 7.524 -0.505 1.00 31.42 C ATOM 174 C VAL A 13 -7.271 6.608 0.367 1.00 43.11 C ATOM 175 O VAL A 13 -6.342 7.058 1.036 1.00 11.12 O ATOM 176 CB VAL A 13 -9.355 7.978 0.298 1.00 34.33 C ATOM 177 CG1 VAL A 13 -8.934 8.787 1.516 1.00 45.53 C ATOM 178 CG2 VAL A 13 -10.300 8.778 -0.584 1.00 22.40 C ATOM 0 H VAL A 13 -9.507 6.906 -1.953 1.00 73.15 H new ATOM 0 HA VAL A 13 -7.537 8.400 -0.786 1.00 31.42 H new ATOM 0 HB VAL A 13 -9.884 7.092 0.648 1.00 34.33 H new ATOM 0 HG11 VAL A 13 -9.820 9.098 2.070 1.00 45.53 H new ATOM 0 HG12 VAL A 13 -8.301 8.175 2.158 1.00 45.53 H new ATOM 0 HG13 VAL A 13 -8.379 9.668 1.194 1.00 45.53 H new ATOM 0 HG21 VAL A 13 -11.166 9.091 -0.000 1.00 22.40 H new ATOM 0 HG22 VAL A 13 -9.783 9.658 -0.966 1.00 22.40 H new ATOM 0 HG23 VAL A 13 -10.630 8.160 -1.419 1.00 22.40 H new ATOM 188 N ALA A 14 -7.594 5.319 0.352 1.00 73.35 N ATOM 189 CA ALA A 14 -6.858 4.338 1.140 1.00 31.01 C ATOM 190 C ALA A 14 -5.361 4.426 0.865 1.00 71.01 C ATOM 191 O ALA A 14 -4.540 4.155 1.743 1.00 15.04 O ATOM 192 CB ALA A 14 -7.369 2.934 0.848 1.00 63.52 C ATOM 0 H ALA A 14 -8.360 4.930 -0.197 1.00 73.35 H new ATOM 0 HA ALA A 14 -7.021 4.559 2.195 1.00 31.01 H new ATOM 0 HB1 ALA A 14 -6.810 2.212 1.444 1.00 63.52 H new ATOM 0 HB2 ALA A 14 -8.427 2.872 1.102 1.00 63.52 H new ATOM 0 HB3 ALA A 14 -7.236 2.711 -0.211 1.00 63.52 H new ATOM 198 N TYR A 15 -5.010 4.806 -0.359 1.00 73.45 N ATOM 199 CA TYR A 15 -3.611 4.925 -0.751 1.00 45.15 C ATOM 200 C TYR A 15 -2.964 6.139 -0.091 1.00 64.41 C ATOM 201 O TYR A 15 -1.814 6.085 0.346 1.00 53.42 O ATOM 202 CB TYR A 15 -3.493 5.033 -2.272 1.00 73.21 C ATOM 203 CG TYR A 15 -2.107 5.408 -2.746 1.00 30.14 C ATOM 204 CD1 TYR A 15 -0.979 4.795 -2.214 1.00 54.42 C ATOM 205 CD2 TYR A 15 -1.924 6.375 -3.726 1.00 3.41 C ATOM 206 CE1 TYR A 15 0.289 5.132 -2.643 1.00 4.12 C ATOM 207 CE2 TYR A 15 -0.659 6.720 -4.163 1.00 13.34 C ATOM 208 CZ TYR A 15 0.444 6.095 -3.620 1.00 74.42 C ATOM 209 OH TYR A 15 1.704 6.437 -4.050 1.00 4.40 O ATOM 0 H TYR A 15 -5.676 5.037 -1.097 1.00 73.45 H new ATOM 0 HA TYR A 15 -3.088 4.029 -0.416 1.00 45.15 H new ATOM 0 HB2 TYR A 15 -3.775 4.080 -2.719 1.00 73.21 H new ATOM 0 HB3 TYR A 15 -4.204 5.776 -2.631 1.00 73.21 H new ATOM 0 HD1 TYR A 15 -1.097 4.040 -1.450 1.00 54.42 H new ATOM 0 HD2 TYR A 15 -2.785 6.866 -4.154 1.00 3.41 H new ATOM 0 HE1 TYR A 15 1.154 4.646 -2.217 1.00 4.12 H new ATOM 0 HE2 TYR A 15 -0.535 7.475 -4.925 1.00 13.34 H new ATOM 0 HH TYR A 15 1.637 7.129 -4.741 1.00 4.40 H new ATOM 219 N TRP A 16 -3.710 7.237 -0.024 1.00 64.42 N ATOM 220 CA TRP A 16 -3.210 8.465 0.582 1.00 21.44 C ATOM 221 C TRP A 16 -3.006 8.288 2.081 1.00 51.45 C ATOM 222 O TRP A 16 -1.981 8.694 2.631 1.00 62.11 O ATOM 223 CB TRP A 16 -4.180 9.618 0.320 1.00 23.53 C ATOM 224 CG TRP A 16 -4.163 10.097 -1.101 1.00 62.34 C ATOM 225 CD1 TRP A 16 -4.884 9.590 -2.145 1.00 40.34 C ATOM 226 CD2 TRP A 16 -3.388 11.177 -1.632 1.00 4.41 C ATOM 227 NE1 TRP A 16 -4.601 10.290 -3.293 1.00 15.23 N ATOM 228 CE2 TRP A 16 -3.687 11.267 -3.006 1.00 62.31 C ATOM 229 CE3 TRP A 16 -2.469 12.076 -1.082 1.00 0.13 C ATOM 230 CZ2 TRP A 16 -3.101 12.222 -3.833 1.00 25.14 C ATOM 231 CZ3 TRP A 16 -1.888 13.021 -1.904 1.00 34.44 C ATOM 232 CH2 TRP A 16 -2.207 13.088 -3.268 1.00 64.15 C ATOM 0 H TRP A 16 -4.663 7.301 -0.382 1.00 64.42 H new ATOM 0 HA TRP A 16 -2.247 8.699 0.128 1.00 21.44 H new ATOM 0 HB2 TRP A 16 -5.190 9.299 0.576 1.00 23.53 H new ATOM 0 HB3 TRP A 16 -3.931 10.450 0.979 1.00 23.53 H new ATOM 0 HD1 TRP A 16 -5.574 8.762 -2.078 1.00 40.34 H new ATOM 0 HE1 TRP A 16 -5.007 10.110 -4.211 1.00 15.23 H new ATOM 0 HE3 TRP A 16 -2.218 12.032 -0.032 1.00 0.13 H new ATOM 0 HZ2 TRP A 16 -3.344 12.276 -4.884 1.00 25.14 H new ATOM 0 HZ3 TRP A 16 -1.176 13.720 -1.490 1.00 34.44 H new ATOM 0 HH2 TRP A 16 -1.737 13.839 -3.885 1.00 64.15 H new ATOM 243 N VAL A 17 -3.986 7.679 2.741 1.00 63.52 N ATOM 244 CA VAL A 17 -3.912 7.448 4.178 1.00 62.14 C ATOM 245 C VAL A 17 -2.820 6.439 4.518 1.00 10.32 C ATOM 246 O VAL A 17 -2.168 6.540 5.556 1.00 61.33 O ATOM 247 CB VAL A 17 -5.256 6.940 4.735 1.00 4.42 C ATOM 248 CG1 VAL A 17 -5.631 5.611 4.095 1.00 51.51 C ATOM 249 CG2 VAL A 17 -5.191 6.811 6.249 1.00 72.14 C ATOM 0 H VAL A 17 -4.841 7.337 2.303 1.00 63.52 H new ATOM 0 HA VAL A 17 -3.674 8.406 4.640 1.00 62.14 H new ATOM 0 HB VAL A 17 -6.030 7.667 4.488 1.00 4.42 H new ATOM 0 HG11 VAL A 17 -6.583 5.268 4.500 1.00 51.51 H new ATOM 0 HG12 VAL A 17 -5.721 5.739 3.016 1.00 51.51 H new ATOM 0 HG13 VAL A 17 -4.858 4.873 4.309 1.00 51.51 H new ATOM 0 HG21 VAL A 17 -6.149 6.451 6.625 1.00 72.14 H new ATOM 0 HG22 VAL A 17 -4.406 6.105 6.521 1.00 72.14 H new ATOM 0 HG23 VAL A 17 -4.971 7.784 6.688 1.00 72.14 H new ATOM 259 N GLY A 18 -2.625 5.467 3.632 1.00 12.13 N ATOM 260 CA GLY A 18 -1.611 4.453 3.855 1.00 13.24 C ATOM 261 C GLY A 18 -0.205 5.012 3.775 1.00 63.50 C ATOM 262 O GLY A 18 0.655 4.673 4.588 1.00 60.32 O ATOM 0 H GLY A 18 -3.151 5.364 2.764 1.00 12.13 H new ATOM 0 HA2 GLY A 18 -1.764 4.000 4.835 1.00 13.24 H new ATOM 0 HA3 GLY A 18 -1.726 3.660 3.116 1.00 13.24 H new ATOM 266 N LYS A 19 0.032 5.872 2.790 1.00 73.20 N ATOM 267 CA LYS A 19 1.344 6.484 2.604 1.00 14.42 C ATOM 268 C LYS A 19 1.615 7.530 3.681 1.00 11.01 C ATOM 269 O LYS A 19 2.756 7.721 4.100 1.00 14.23 O ATOM 270 CB LYS A 19 1.439 7.124 1.218 1.00 72.24 C ATOM 271 CG LYS A 19 0.461 8.266 1.008 1.00 12.42 C ATOM 272 CD LYS A 19 0.689 8.957 -0.327 1.00 34.24 C ATOM 273 CE LYS A 19 1.658 10.121 -0.193 1.00 30.42 C ATOM 274 NZ LYS A 19 2.326 10.437 -1.486 1.00 3.14 N ATOM 0 H LYS A 19 -0.668 6.162 2.107 1.00 73.20 H new ATOM 0 HA LYS A 19 2.098 5.701 2.687 1.00 14.42 H new ATOM 0 HB2 LYS A 19 2.453 7.493 1.066 1.00 72.24 H new ATOM 0 HB3 LYS A 19 1.261 6.360 0.461 1.00 72.24 H new ATOM 0 HG2 LYS A 19 -0.559 7.885 1.052 1.00 12.42 H new ATOM 0 HG3 LYS A 19 0.566 8.990 1.816 1.00 12.42 H new ATOM 0 HD2 LYS A 19 1.079 8.239 -1.048 1.00 34.24 H new ATOM 0 HD3 LYS A 19 -0.262 9.317 -0.719 1.00 34.24 H new ATOM 0 HE2 LYS A 19 1.122 11.001 0.164 1.00 30.42 H new ATOM 0 HE3 LYS A 19 2.412 9.882 0.557 1.00 30.42 H new ATOM 0 HZ1 LYS A 19 2.979 11.236 -1.353 1.00 3.14 H new ATOM 0 HZ2 LYS A 19 2.858 9.606 -1.814 1.00 3.14 H new ATOM 0 HZ3 LYS A 19 1.608 10.690 -2.195 1.00 3.14 H new ATOM 288 N ALA A 20 0.559 8.204 4.124 1.00 1.25 N ATOM 289 CA ALA A 20 0.682 9.228 5.153 1.00 25.24 C ATOM 290 C ALA A 20 0.986 8.607 6.512 1.00 43.43 C ATOM 291 O ALA A 20 1.628 9.228 7.361 1.00 61.45 O ATOM 292 CB ALA A 20 -0.588 10.062 5.224 1.00 50.42 C ATOM 0 H ALA A 20 -0.392 8.059 3.786 1.00 1.25 H new ATOM 0 HA ALA A 20 1.515 9.878 4.885 1.00 25.24 H new ATOM 0 HB1 ALA A 20 -0.481 10.823 5.997 1.00 50.42 H new ATOM 0 HB2 ALA A 20 -0.761 10.544 4.262 1.00 50.42 H new ATOM 0 HB3 ALA A 20 -1.434 9.417 5.464 1.00 50.42 H new ATOM 298 N LEU A 21 0.524 7.378 6.712 1.00 54.34 N ATOM 299 CA LEU A 21 0.747 6.672 7.969 1.00 34.43 C ATOM 300 C LEU A 21 2.175 6.144 8.052 1.00 71.21 C ATOM 301 O LEU A 21 2.718 5.964 9.140 1.00 45.25 O ATOM 302 CB LEU A 21 -0.247 5.516 8.111 1.00 43.41 C ATOM 303 CG LEU A 21 -1.478 5.790 8.974 1.00 61.22 C ATOM 304 CD1 LEU A 21 -2.613 4.851 8.600 1.00 22.12 C ATOM 305 CD2 LEU A 21 -1.135 5.655 10.451 1.00 72.12 C ATOM 0 H LEU A 21 -0.007 6.849 6.020 1.00 54.34 H new ATOM 0 HA LEU A 21 0.593 7.377 8.786 1.00 34.43 H new ATOM 0 HB2 LEU A 21 -0.583 5.229 7.115 1.00 43.41 H new ATOM 0 HB3 LEU A 21 0.281 4.659 8.529 1.00 43.41 H new ATOM 0 HG LEU A 21 -1.806 6.813 8.790 1.00 61.22 H new ATOM 0 HD11 LEU A 21 -3.481 5.062 9.225 1.00 22.12 H new ATOM 0 HD12 LEU A 21 -2.877 4.998 7.553 1.00 22.12 H new ATOM 0 HD13 LEU A 21 -2.297 3.819 8.753 1.00 22.12 H new ATOM 0 HD21 LEU A 21 -2.023 5.854 11.050 1.00 72.12 H new ATOM 0 HD22 LEU A 21 -0.781 4.644 10.651 1.00 72.12 H new ATOM 0 HD23 LEU A 21 -0.355 6.371 10.710 1.00 72.12 H new ATOM 317 N GLY A 22 2.777 5.898 6.892 1.00 71.12 N ATOM 318 CA GLY A 22 4.139 5.396 6.856 1.00 35.14 C ATOM 319 C GLY A 22 4.198 3.905 6.587 1.00 72.22 C ATOM 320 O GLY A 22 4.858 3.164 7.313 1.00 41.44 O ATOM 0 H GLY A 22 2.347 6.037 5.978 1.00 71.12 H new ATOM 0 HA2 GLY A 22 4.698 5.924 6.084 1.00 35.14 H new ATOM 0 HA3 GLY A 22 4.628 5.611 7.806 1.00 35.14 H new ATOM 324 N ASN A 23 3.506 3.467 5.542 1.00 53.53 N ATOM 325 CA ASN A 23 3.481 2.053 5.181 1.00 43.34 C ATOM 326 C ASN A 23 4.456 1.765 4.041 1.00 35.55 C ATOM 327 O ASN A 23 4.207 0.900 3.201 1.00 21.34 O ATOM 328 CB ASN A 23 2.067 1.633 4.776 1.00 75.31 C ATOM 329 CG ASN A 23 1.173 1.378 5.974 1.00 11.33 C ATOM 330 OD1 ASN A 23 1.112 2.346 6.882 1.00 30.34 O flip ATOM 331 ND2 ASN A 23 0.547 0.325 6.083 1.00 33.12 N flip ATOM 0 H ASN A 23 2.955 4.069 4.930 1.00 53.53 H new ATOM 0 HA ASN A 23 3.788 1.476 6.053 1.00 43.34 H new ATOM 0 HB2 ASN A 23 1.624 2.411 4.155 1.00 75.31 H new ATOM 0 HB3 ASN A 23 2.120 0.731 4.167 1.00 75.31 H new ATOM 0 HD21 ASN A 23 0.624 -0.391 5.361 1.00 33.12 H new ATOM 0 HD22 ASN A 23 -0.049 0.168 6.896 1.00 33.12 H new ATOM 338 N LEU A 24 5.564 2.494 4.022 1.00 64.32 N ATOM 339 CA LEU A 24 6.578 2.319 2.986 1.00 35.15 C ATOM 340 C LEU A 24 7.822 3.144 3.296 1.00 71.34 C ATOM 341 O LEU A 24 8.446 3.707 2.397 1.00 65.54 O ATOM 342 CB LEU A 24 6.014 2.718 1.621 1.00 42.55 C ATOM 343 CG LEU A 24 5.662 4.196 1.447 1.00 43.54 C ATOM 344 CD1 LEU A 24 5.953 4.649 0.024 1.00 71.42 C ATOM 345 CD2 LEU A 24 4.203 4.443 1.798 1.00 71.23 C ATOM 0 H LEU A 24 5.785 3.213 4.711 1.00 64.32 H new ATOM 0 HA LEU A 24 6.860 1.266 2.962 1.00 35.15 H new ATOM 0 HB2 LEU A 24 6.741 2.446 0.856 1.00 42.55 H new ATOM 0 HB3 LEU A 24 5.118 2.127 1.434 1.00 42.55 H new ATOM 0 HG LEU A 24 6.282 4.779 2.128 1.00 43.54 H new ATOM 0 HD11 LEU A 24 5.697 5.703 -0.082 1.00 71.42 H new ATOM 0 HD12 LEU A 24 7.012 4.510 -0.193 1.00 71.42 H new ATOM 0 HD13 LEU A 24 5.359 4.059 -0.674 1.00 71.42 H new ATOM 0 HD21 LEU A 24 3.971 5.500 1.668 1.00 71.23 H new ATOM 0 HD22 LEU A 24 3.566 3.849 1.143 1.00 71.23 H new ATOM 0 HD23 LEU A 24 4.025 4.157 2.835 1.00 71.23 H new ATOM 357 N SER A 25 8.180 3.207 4.575 1.00 34.21 N ATOM 358 CA SER A 25 9.350 3.964 5.004 1.00 72.13 C ATOM 359 C SER A 25 10.636 3.220 4.656 1.00 30.31 C ATOM 360 O SER A 25 11.558 3.793 4.073 1.00 1.13 O ATOM 361 CB SER A 25 9.291 4.224 6.511 1.00 71.30 C ATOM 362 OG SER A 25 10.125 5.309 6.875 1.00 11.52 O ATOM 0 H SER A 25 7.677 2.743 5.331 1.00 34.21 H new ATOM 0 HA SER A 25 9.348 4.918 4.477 1.00 72.13 H new ATOM 0 HB2 SER A 25 8.263 4.436 6.806 1.00 71.30 H new ATOM 0 HB3 SER A 25 9.599 3.328 7.050 1.00 71.30 H new ATOM 0 HG SER A 25 10.068 5.455 7.842 1.00 11.52 H new ATOM 368 N ASP A 26 10.690 1.942 5.015 1.00 60.02 N ATOM 369 CA ASP A 26 11.860 1.120 4.739 1.00 61.14 C ATOM 370 C ASP A 26 11.977 0.822 3.248 1.00 65.04 C ATOM 371 O ASP A 26 13.080 0.703 2.713 1.00 23.42 O ATOM 372 CB ASP A 26 11.787 -0.188 5.529 1.00 64.03 C ATOM 373 CG ASP A 26 13.040 -0.444 6.344 1.00 54.45 C ATOM 374 OD1 ASP A 26 13.314 0.346 7.273 1.00 53.43 O ATOM 375 OD2 ASP A 26 13.746 -1.431 6.056 1.00 2.43 O ATOM 0 H ASP A 26 9.936 1.454 5.498 1.00 60.02 H new ATOM 0 HA ASP A 26 12.745 1.675 5.050 1.00 61.14 H new ATOM 0 HB2 ASP A 26 10.924 -0.159 6.194 1.00 64.03 H new ATOM 0 HB3 ASP A 26 11.630 -1.017 4.839 1.00 64.03 H new ATOM 381 N VAL A 27 10.833 0.704 2.582 1.00 1.21 N ATOM 382 CA VAL A 27 10.807 0.421 1.152 1.00 53.00 C ATOM 383 C VAL A 27 11.435 1.559 0.354 1.00 41.13 C ATOM 384 O VAL A 27 11.887 1.363 -0.773 1.00 51.30 O ATOM 385 CB VAL A 27 9.367 0.191 0.652 1.00 45.32 C ATOM 386 CG1 VAL A 27 9.373 -0.251 -0.804 1.00 52.11 C ATOM 387 CG2 VAL A 27 8.658 -0.832 1.526 1.00 70.32 C ATOM 0 H VAL A 27 9.912 0.800 3.010 1.00 1.21 H new ATOM 0 HA VAL A 27 11.387 -0.489 0.999 1.00 53.00 H new ATOM 0 HB VAL A 27 8.821 1.132 0.719 1.00 45.32 H new ATOM 0 HG11 VAL A 27 8.348 -0.409 -1.141 1.00 52.11 H new ATOM 0 HG12 VAL A 27 9.841 0.520 -1.416 1.00 52.11 H new ATOM 0 HG13 VAL A 27 9.934 -1.181 -0.900 1.00 52.11 H new ATOM 0 HG21 VAL A 27 7.643 -0.983 1.159 1.00 70.32 H new ATOM 0 HG22 VAL A 27 9.200 -1.777 1.492 1.00 70.32 H new ATOM 0 HG23 VAL A 27 8.623 -0.470 2.554 1.00 70.32 H new ATOM 397 N ASN A 28 11.459 2.747 0.949 1.00 72.25 N ATOM 398 CA ASN A 28 12.031 3.918 0.294 1.00 24.12 C ATOM 399 C ASN A 28 13.556 3.846 0.290 1.00 34.02 C ATOM 400 O ASN A 28 14.200 4.200 -0.698 1.00 33.12 O ATOM 401 CB ASN A 28 11.571 5.196 0.995 1.00 50.43 C ATOM 402 CG ASN A 28 11.764 6.431 0.135 1.00 11.33 C ATOM 403 OD1 ASN A 28 11.146 6.566 -0.923 1.00 43.23 O ATOM 404 ND2 ASN A 28 12.624 7.338 0.583 1.00 53.52 N ATOM 0 H ASN A 28 11.089 2.924 1.883 1.00 72.25 H new ATOM 0 HA ASN A 28 11.682 3.934 -0.739 1.00 24.12 H new ATOM 0 HB2 ASN A 28 10.518 5.102 1.260 1.00 50.43 H new ATOM 0 HB3 ASN A 28 12.125 5.315 1.926 1.00 50.43 H new ATOM 0 HD21 ASN A 28 12.795 8.188 0.046 1.00 53.52 H new ATOM 0 HD22 ASN A 28 13.114 7.185 1.465 1.00 53.52 H new ATOM 411 N GLN A 29 14.125 3.388 1.400 1.00 13.22 N ATOM 412 CA GLN A 29 15.573 3.273 1.524 1.00 51.22 C ATOM 413 C GLN A 29 16.083 2.029 0.802 1.00 32.41 C ATOM 414 O GLN A 29 17.236 1.977 0.375 1.00 34.34 O ATOM 415 CB GLN A 29 15.977 3.221 2.999 1.00 51.52 C ATOM 416 CG GLN A 29 15.474 1.984 3.725 1.00 71.40 C ATOM 417 CD GLN A 29 16.206 1.737 5.030 1.00 34.41 C ATOM 418 OE1 GLN A 29 15.632 1.878 6.112 1.00 25.51 O ATOM 419 NE2 GLN A 29 17.476 1.367 4.937 1.00 23.01 N ATOM 0 H GLN A 29 13.606 3.091 2.226 1.00 13.22 H new ATOM 0 HA GLN A 29 16.023 4.151 1.061 1.00 51.22 H new ATOM 0 HB2 GLN A 29 17.064 3.257 3.071 1.00 51.52 H new ATOM 0 HB3 GLN A 29 15.595 4.109 3.503 1.00 51.52 H new ATOM 0 HG2 GLN A 29 14.408 2.093 3.925 1.00 71.40 H new ATOM 0 HG3 GLN A 29 15.590 1.115 3.077 1.00 71.40 H new ATOM 0 HE21 GLN A 29 17.911 1.263 4.020 1.00 23.01 H new ATOM 0 HE22 GLN A 29 18.018 1.187 5.782 1.00 23.01 H new ATOM 428 N ALA A 30 15.216 1.031 0.669 1.00 33.22 N ATOM 429 CA ALA A 30 15.578 -0.213 -0.003 1.00 61.43 C ATOM 430 C ALA A 30 15.921 0.036 -1.467 1.00 30.15 C ATOM 431 O ALA A 30 16.724 -0.685 -2.059 1.00 54.40 O ATOM 432 CB ALA A 30 14.447 -1.224 0.113 1.00 22.22 C ATOM 0 H ALA A 30 14.258 1.059 1.017 1.00 33.22 H new ATOM 0 HA ALA A 30 16.463 -0.619 0.487 1.00 61.43 H new ATOM 0 HB1 ALA A 30 14.731 -2.147 -0.393 1.00 22.22 H new ATOM 0 HB2 ALA A 30 14.251 -1.432 1.165 1.00 22.22 H new ATOM 0 HB3 ALA A 30 13.547 -0.818 -0.350 1.00 22.22 H new ATOM 438 N SER A 31 15.305 1.062 -2.049 1.00 63.55 N ATOM 439 CA SER A 31 15.542 1.401 -3.447 1.00 61.44 C ATOM 440 C SER A 31 17.027 1.641 -3.704 1.00 60.21 C ATOM 441 O SER A 31 17.500 1.518 -4.833 1.00 25.24 O ATOM 442 CB SER A 31 14.738 2.645 -3.834 1.00 25.33 C ATOM 443 OG SER A 31 15.239 3.799 -3.182 1.00 5.44 O ATOM 0 H SER A 31 14.639 1.671 -1.574 1.00 63.55 H new ATOM 0 HA SER A 31 15.217 0.560 -4.060 1.00 61.44 H new ATOM 0 HB2 SER A 31 14.779 2.787 -4.914 1.00 25.33 H new ATOM 0 HB3 SER A 31 13.690 2.501 -3.571 1.00 25.33 H new ATOM 0 HG SER A 31 14.812 3.891 -2.305 1.00 5.44 H new ATOM 449 N ARG A 32 17.757 1.984 -2.648 1.00 74.34 N ATOM 450 CA ARG A 32 19.187 2.243 -2.757 1.00 11.23 C ATOM 451 C ARG A 32 19.951 0.956 -3.050 1.00 44.20 C ATOM 452 O ARG A 32 21.114 0.990 -3.454 1.00 62.41 O ATOM 453 CB ARG A 32 19.712 2.878 -1.468 1.00 31.33 C ATOM 454 CG ARG A 32 20.993 3.674 -1.660 1.00 41.21 C ATOM 455 CD ARG A 32 20.703 5.104 -2.091 1.00 12.42 C ATOM 456 NE ARG A 32 19.944 5.837 -1.080 1.00 42.42 N ATOM 457 CZ ARG A 32 20.497 6.389 -0.006 1.00 15.35 C ATOM 458 NH1 ARG A 32 21.804 6.292 0.198 1.00 71.10 N ATOM 459 NH2 ARG A 32 19.740 7.041 0.868 1.00 75.04 N ATOM 0 H ARG A 32 17.381 2.089 -1.706 1.00 74.34 H new ATOM 0 HA ARG A 32 19.343 2.935 -3.584 1.00 11.23 H new ATOM 0 HB2 ARG A 32 18.945 3.534 -1.057 1.00 31.33 H new ATOM 0 HB3 ARG A 32 19.888 2.094 -0.732 1.00 31.33 H new ATOM 0 HG2 ARG A 32 21.561 3.682 -0.729 1.00 41.21 H new ATOM 0 HG3 ARG A 32 21.616 3.187 -2.410 1.00 41.21 H new ATOM 0 HD2 ARG A 32 21.642 5.622 -2.285 1.00 12.42 H new ATOM 0 HD3 ARG A 32 20.145 5.094 -3.027 1.00 12.42 H new ATOM 0 HE ARG A 32 18.936 5.930 -1.206 1.00 42.42 H new ATOM 0 HH11 ARG A 32 22.389 5.792 -0.471 1.00 71.10 H new ATOM 0 HH12 ARG A 32 22.224 6.718 1.024 1.00 71.10 H new ATOM 0 HH21 ARG A 32 18.735 7.118 0.714 1.00 75.04 H new ATOM 0 HH22 ARG A 32 20.164 7.465 1.693 1.00 75.04 H new ATOM 473 N ILE A 33 19.291 -0.178 -2.844 1.00 50.45 N ATOM 474 CA ILE A 33 19.908 -1.476 -3.087 1.00 24.02 C ATOM 475 C ILE A 33 18.960 -2.403 -3.839 1.00 12.24 C ATOM 476 O ILE A 33 19.253 -3.581 -4.038 1.00 12.10 O ATOM 477 CB ILE A 33 20.332 -2.152 -1.770 1.00 11.11 C ATOM 478 CG1 ILE A 33 20.923 -1.121 -0.808 1.00 41.42 C ATOM 479 CG2 ILE A 33 21.333 -3.263 -2.045 1.00 54.35 C ATOM 480 CD1 ILE A 33 19.896 -0.487 0.104 1.00 33.52 C ATOM 0 H ILE A 33 18.329 -0.224 -2.509 1.00 50.45 H new ATOM 0 HA ILE A 33 20.794 -1.296 -3.696 1.00 24.02 H new ATOM 0 HB ILE A 33 19.450 -2.591 -1.304 1.00 11.11 H new ATOM 0 HG12 ILE A 33 21.690 -1.601 -0.200 1.00 41.42 H new ATOM 0 HG13 ILE A 33 21.417 -0.339 -1.385 1.00 41.42 H new ATOM 0 HG21 ILE A 33 21.624 -3.732 -1.105 1.00 54.35 H new ATOM 0 HG22 ILE A 33 20.879 -4.009 -2.697 1.00 54.35 H new ATOM 0 HG23 ILE A 33 22.215 -2.846 -2.530 1.00 54.35 H new ATOM 0 HD11 ILE A 33 20.386 0.234 0.759 1.00 33.52 H new ATOM 0 HD12 ILE A 33 19.142 0.022 -0.496 1.00 33.52 H new ATOM 0 HD13 ILE A 33 19.419 -1.259 0.707 1.00 33.52 H new ATOM 492 N ASN A 34 17.819 -1.862 -4.259 1.00 60.45 N ATOM 493 CA ASN A 34 16.827 -2.640 -4.991 1.00 53.40 C ATOM 494 C ASN A 34 16.616 -2.073 -6.391 1.00 2.43 C ATOM 495 O ASN A 34 16.819 -2.767 -7.389 1.00 13.01 O ATOM 496 CB ASN A 34 15.498 -2.658 -4.232 1.00 44.04 C ATOM 497 CG ASN A 34 15.325 -3.912 -3.398 1.00 11.30 C ATOM 498 OD1 ASN A 34 15.589 -3.804 -2.101 1.00 31.52 O flip ATOM 499 ND2 ASN A 34 14.958 -4.969 -3.915 1.00 31.15 N flip ATOM 0 H ASN A 34 17.560 -0.888 -4.104 1.00 60.45 H new ATOM 0 HA ASN A 34 17.199 -3.660 -5.082 1.00 53.40 H new ATOM 0 HB2 ASN A 34 15.441 -1.783 -3.584 1.00 44.04 H new ATOM 0 HB3 ASN A 34 14.676 -2.582 -4.943 1.00 44.04 H new ATOM 0 HD21 ASN A 34 14.766 -5.007 -4.916 1.00 31.15 H new ATOM 0 HD22 ASN A 34 14.846 -5.805 -3.342 1.00 31.15 H new ATOM 506 N ARG A 35 16.212 -0.809 -6.458 1.00 10.34 N ATOM 507 CA ARG A 35 15.974 -0.151 -7.737 1.00 23.12 C ATOM 508 C ARG A 35 14.837 -0.829 -8.495 1.00 13.42 C ATOM 509 O ARG A 35 14.658 -0.612 -9.693 1.00 24.45 O ATOM 510 CB ARG A 35 17.247 -0.164 -8.586 1.00 2.24 C ATOM 511 CG ARG A 35 17.287 0.931 -9.640 1.00 73.01 C ATOM 512 CD ARG A 35 18.519 1.809 -9.485 1.00 4.12 C ATOM 513 NE ARG A 35 18.353 2.803 -8.429 1.00 62.43 N ATOM 514 CZ ARG A 35 19.108 3.890 -8.317 1.00 43.05 C ATOM 515 NH1 ARG A 35 20.079 4.120 -9.191 1.00 55.31 N ATOM 516 NH2 ARG A 35 18.895 4.750 -7.328 1.00 4.51 N ATOM 0 H ARG A 35 16.043 -0.220 -5.642 1.00 10.34 H new ATOM 0 HA ARG A 35 15.689 0.882 -7.538 1.00 23.12 H new ATOM 0 HB2 ARG A 35 18.112 -0.058 -7.931 1.00 2.24 H new ATOM 0 HB3 ARG A 35 17.336 -1.133 -9.077 1.00 2.24 H new ATOM 0 HG2 ARG A 35 17.282 0.482 -10.633 1.00 73.01 H new ATOM 0 HG3 ARG A 35 16.389 1.545 -9.563 1.00 73.01 H new ATOM 0 HD2 ARG A 35 19.384 1.184 -9.262 1.00 4.12 H new ATOM 0 HD3 ARG A 35 18.725 2.314 -10.429 1.00 4.12 H new ATOM 0 HE ARG A 35 17.617 2.655 -7.739 1.00 62.43 H new ATOM 0 HH11 ARG A 35 20.247 3.461 -9.951 1.00 55.31 H new ATOM 0 HH12 ARG A 35 20.657 4.956 -9.103 1.00 55.31 H new ATOM 0 HH21 ARG A 35 18.151 4.576 -6.653 1.00 4.51 H new ATOM 0 HH22 ARG A 35 19.476 5.584 -7.244 1.00 4.51 H new ATOM 530 N LYS A 36 14.070 -1.652 -7.789 1.00 52.42 N ATOM 531 CA LYS A 36 12.949 -2.363 -8.394 1.00 21.32 C ATOM 532 C LYS A 36 13.412 -3.193 -9.586 1.00 12.44 C ATOM 533 O LYS A 36 13.311 -2.763 -10.734 1.00 21.34 O ATOM 534 CB LYS A 36 11.871 -1.372 -8.837 1.00 52.21 C ATOM 535 CG LYS A 36 11.238 -0.609 -7.687 1.00 63.11 C ATOM 536 CD LYS A 36 10.221 -1.457 -6.946 1.00 35.01 C ATOM 537 CE LYS A 36 10.055 -1.000 -5.505 1.00 43.12 C ATOM 538 NZ LYS A 36 9.330 -2.006 -4.682 1.00 42.15 N ATOM 0 H LYS A 36 14.204 -1.844 -6.796 1.00 52.42 H new ATOM 0 HA LYS A 36 12.530 -3.036 -7.646 1.00 21.32 H new ATOM 0 HB2 LYS A 36 12.309 -0.660 -9.537 1.00 52.21 H new ATOM 0 HB3 LYS A 36 11.093 -1.912 -9.376 1.00 52.21 H new ATOM 0 HG2 LYS A 36 12.014 -0.283 -6.995 1.00 63.11 H new ATOM 0 HG3 LYS A 36 10.754 0.290 -8.069 1.00 63.11 H new ATOM 0 HD2 LYS A 36 9.260 -1.404 -7.458 1.00 35.01 H new ATOM 0 HD3 LYS A 36 10.535 -2.501 -6.964 1.00 35.01 H new ATOM 0 HE2 LYS A 36 11.036 -0.813 -5.068 1.00 43.12 H new ATOM 0 HE3 LYS A 36 9.512 -0.055 -5.484 1.00 43.12 H new ATOM 0 HZ1 LYS A 36 9.238 -1.656 -3.707 1.00 42.15 H new ATOM 0 HZ2 LYS A 36 8.384 -2.166 -5.083 1.00 42.15 H new ATOM 0 HZ3 LYS A 36 9.861 -2.900 -4.680 1.00 42.15 H new ATOM 552 N LYS A 37 13.919 -4.389 -9.306 1.00 13.22 N ATOM 553 CA LYS A 37 14.395 -5.286 -10.354 1.00 4.40 C ATOM 554 C LYS A 37 13.353 -6.353 -10.673 1.00 74.35 C ATOM 555 O LYS A 37 13.265 -6.832 -11.804 1.00 42.40 O ATOM 556 CB LYS A 37 15.708 -5.947 -9.932 1.00 72.10 C ATOM 557 CG LYS A 37 16.731 -4.971 -9.378 1.00 63.41 C ATOM 558 CD LYS A 37 18.146 -5.372 -9.758 1.00 5.11 C ATOM 559 CE LYS A 37 18.653 -4.568 -10.946 1.00 64.42 C ATOM 560 NZ LYS A 37 19.208 -3.250 -10.528 1.00 21.23 N ATOM 0 H LYS A 37 14.011 -4.760 -8.361 1.00 13.22 H new ATOM 0 HA LYS A 37 14.568 -4.694 -11.253 1.00 4.40 H new ATOM 0 HB2 LYS A 37 15.497 -6.706 -9.178 1.00 72.10 H new ATOM 0 HB3 LYS A 37 16.138 -6.462 -10.791 1.00 72.10 H new ATOM 0 HG2 LYS A 37 16.522 -3.970 -9.755 1.00 63.41 H new ATOM 0 HG3 LYS A 37 16.643 -4.927 -8.292 1.00 63.41 H new ATOM 0 HD2 LYS A 37 18.809 -5.222 -8.906 1.00 5.11 H new ATOM 0 HD3 LYS A 37 18.172 -6.435 -9.999 1.00 5.11 H new ATOM 0 HE2 LYS A 37 19.422 -5.137 -11.468 1.00 64.42 H new ATOM 0 HE3 LYS A 37 17.838 -4.411 -11.653 1.00 64.42 H new ATOM 0 HZ1 LYS A 37 19.543 -2.733 -11.366 1.00 21.23 H new ATOM 0 HZ2 LYS A 37 18.467 -2.696 -10.053 1.00 21.23 H new ATOM 0 HZ3 LYS A 37 20.002 -3.400 -9.873 1.00 21.23 H new ATOM 574 N LYS A 38 12.565 -6.721 -9.669 1.00 1.31 N ATOM 575 CA LYS A 38 11.527 -7.732 -9.841 1.00 61.10 C ATOM 576 C LYS A 38 10.460 -7.253 -10.819 1.00 21.33 C ATOM 577 O LYS A 38 9.789 -8.059 -11.466 1.00 74.24 O ATOM 578 CB LYS A 38 10.885 -8.068 -8.493 1.00 62.23 C ATOM 579 CG LYS A 38 11.149 -9.490 -8.032 1.00 32.04 C ATOM 580 CD LYS A 38 10.471 -9.781 -6.703 1.00 70.11 C ATOM 581 CE LYS A 38 9.647 -11.056 -6.765 1.00 32.42 C ATOM 582 NZ LYS A 38 9.052 -11.396 -5.442 1.00 22.35 N ATOM 0 H LYS A 38 12.625 -6.335 -8.727 1.00 1.31 H new ATOM 0 HA LYS A 38 11.992 -8.630 -10.248 1.00 61.10 H new ATOM 0 HB2 LYS A 38 11.259 -7.375 -7.739 1.00 62.23 H new ATOM 0 HB3 LYS A 38 9.809 -7.912 -8.564 1.00 62.23 H new ATOM 0 HG2 LYS A 38 10.789 -10.190 -8.786 1.00 32.04 H new ATOM 0 HG3 LYS A 38 12.223 -9.649 -7.936 1.00 32.04 H new ATOM 0 HD2 LYS A 38 11.225 -9.872 -5.921 1.00 70.11 H new ATOM 0 HD3 LYS A 38 9.828 -8.944 -6.431 1.00 70.11 H new ATOM 0 HE2 LYS A 38 8.852 -10.939 -7.502 1.00 32.42 H new ATOM 0 HE3 LYS A 38 10.276 -11.879 -7.103 1.00 32.42 H new ATOM 0 HZ1 LYS A 38 8.497 -12.272 -5.526 1.00 22.35 H new ATOM 0 HZ2 LYS A 38 9.811 -11.532 -4.745 1.00 22.35 H new ATOM 0 HZ3 LYS A 38 8.431 -10.622 -5.131 1.00 22.35 H new ATOM 596 N HIS A 39 10.308 -5.937 -10.923 1.00 11.13 N ATOM 597 CA HIS A 39 9.321 -5.351 -11.826 1.00 61.21 C ATOM 598 C HIS A 39 9.949 -5.021 -13.176 1.00 11.22 C ATOM 599 O HIS A 39 11.140 -4.715 -13.261 1.00 53.21 O ATOM 600 CB HIS A 39 8.721 -4.086 -11.208 1.00 63.32 C ATOM 601 CG HIS A 39 7.359 -3.752 -11.732 1.00 52.04 C ATOM 602 ND1 HIS A 39 6.242 -3.673 -10.928 1.00 52.21 N ATOM 603 CD2 HIS A 39 6.937 -3.474 -12.988 1.00 73.11 C ATOM 604 CE1 HIS A 39 5.191 -3.363 -11.666 1.00 64.02 C ATOM 605 NE2 HIS A 39 5.586 -3.236 -12.920 1.00 52.23 N ATOM 0 H HIS A 39 10.854 -5.256 -10.395 1.00 11.13 H new ATOM 0 HA HIS A 39 8.528 -6.083 -11.982 1.00 61.21 H new ATOM 0 HB2 HIS A 39 8.665 -4.211 -10.127 1.00 63.32 H new ATOM 0 HB3 HIS A 39 9.390 -3.247 -11.397 1.00 63.32 H new ATOM 0 HD2 HIS A 39 7.549 -3.445 -13.878 1.00 73.11 H new ATOM 0 HE1 HIS A 39 4.181 -3.235 -11.305 1.00 64.02 H new ATOM 0 HE2 HIS A 39 4.985 -3.000 -13.710 1.00 52.23 H new TER 614 HIS A 39