USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 333 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 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot 174:sc= 0.698 USER MOD Single : A 11 SER OG : rot 180:sc=-0.00281 USER MOD Single : A 13 ASN : amide:sc= -0.971 K(o=-0.97,f=-0.0018) USER MOD Single : A 19 HIS : no HD1:sc= -0.125 X(o=-0.12,f=-0.1) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 160:sc= -0.507 USER MOD Single : A 30 LYS NZ :NH3+ 161:sc= 0.00358 (180deg=-0.0119) USER MOD Single : A 38 CYS SG : rot -80:sc= 0.785 USER MOD Single : A 42 SER OG : rot 62:sc= 0.768 USER MOD Single : A 43 ASN : amide:sc= 0 X(o=0,f=-0.33) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 HIS : no HD1:sc= -11.5! C(o=-12!,f=-10!) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 47 N ALA A 4 -5.790 -5.428 -6.619 1.00 0.00 N ATOM 48 CA ALA A 4 -6.802 -4.398 -6.527 1.00 0.00 C ATOM 49 C ALA A 4 -7.937 -4.869 -5.639 1.00 0.00 C ATOM 50 O ALA A 4 -8.950 -5.381 -6.114 1.00 0.00 O ATOM 51 CB ALA A 4 -7.323 -4.027 -7.912 1.00 0.00 C ATOM 0 HA ALA A 4 -6.355 -3.507 -6.086 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -8.083 -3.251 -7.819 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.500 -3.657 -8.523 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.759 -4.907 -8.384 1.00 0.00 H new ATOM 57 N TYR A 5 -7.741 -4.728 -4.346 1.00 0.00 N ATOM 58 CA TYR A 5 -8.721 -5.155 -3.382 1.00 0.00 C ATOM 59 C TYR A 5 -9.317 -3.964 -2.673 1.00 0.00 C ATOM 60 O TYR A 5 -8.618 -2.998 -2.355 1.00 0.00 O ATOM 61 CB TYR A 5 -8.095 -6.112 -2.359 1.00 0.00 C ATOM 62 CG TYR A 5 -9.102 -6.718 -1.394 1.00 0.00 C ATOM 63 CD1 TYR A 5 -9.921 -7.766 -1.790 1.00 0.00 C ATOM 64 CD2 TYR A 5 -9.234 -6.240 -0.094 1.00 0.00 C ATOM 65 CE1 TYR A 5 -10.844 -8.320 -0.925 1.00 0.00 C ATOM 66 CE2 TYR A 5 -10.158 -6.793 0.780 1.00 0.00 C ATOM 67 CZ TYR A 5 -10.958 -7.831 0.359 1.00 0.00 C ATOM 68 OH TYR A 5 -11.879 -8.384 1.221 1.00 0.00 O ATOM 0 H TYR A 5 -6.901 -4.316 -3.939 1.00 0.00 H new ATOM 0 HA TYR A 5 -9.512 -5.682 -3.915 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -7.585 -6.916 -2.891 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -7.336 -5.575 -1.789 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -9.835 -8.156 -2.794 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -8.607 -5.426 0.240 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -11.474 -9.133 -1.253 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -10.249 -6.411 1.786 1.00 0.00 H new ATOM 0 HH TYR A 5 -11.832 -7.927 2.087 1.00 0.00 H new ATOM 78 N TYR A 6 -10.600 -4.014 -2.456 1.00 0.00 N ATOM 79 CA TYR A 6 -11.275 -2.989 -1.722 1.00 0.00 C ATOM 80 C TYR A 6 -12.274 -3.607 -0.760 1.00 0.00 C ATOM 81 O TYR A 6 -13.145 -4.388 -1.151 1.00 0.00 O ATOM 82 CB TYR A 6 -11.917 -1.944 -2.662 1.00 0.00 C ATOM 83 CG TYR A 6 -12.870 -2.501 -3.692 1.00 0.00 C ATOM 84 CD1 TYR A 6 -14.240 -2.428 -3.510 1.00 0.00 C ATOM 85 CD2 TYR A 6 -12.393 -3.093 -4.854 1.00 0.00 C ATOM 86 CE1 TYR A 6 -15.110 -2.926 -4.455 1.00 0.00 C ATOM 87 CE2 TYR A 6 -13.255 -3.595 -5.800 1.00 0.00 C ATOM 88 CZ TYR A 6 -14.612 -3.507 -5.599 1.00 0.00 C ATOM 89 OH TYR A 6 -15.475 -4.008 -6.545 1.00 0.00 O ATOM 0 H TYR A 6 -11.205 -4.767 -2.784 1.00 0.00 H new ATOM 0 HA TYR A 6 -10.542 -2.444 -1.127 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -12.451 -1.213 -2.055 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -11.121 -1.408 -3.180 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -14.633 -1.973 -2.613 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -11.328 -3.160 -5.017 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -16.177 -2.861 -4.299 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -12.868 -4.056 -6.697 1.00 0.00 H new ATOM 0 HH TYR A 6 -14.967 -4.294 -7.333 1.00 0.00 H new ATOM 99 N ASP A 7 -12.116 -3.272 0.496 1.00 0.00 N ATOM 100 CA ASP A 7 -12.948 -3.790 1.557 1.00 0.00 C ATOM 101 C ASP A 7 -14.168 -2.892 1.734 1.00 0.00 C ATOM 102 O ASP A 7 -14.057 -1.736 2.110 1.00 0.00 O ATOM 103 CB ASP A 7 -12.098 -3.904 2.845 1.00 0.00 C ATOM 104 CG ASP A 7 -12.871 -4.195 4.120 1.00 0.00 C ATOM 105 OD1 ASP A 7 -13.877 -4.939 4.069 1.00 0.00 O ATOM 106 OD2 ASP A 7 -12.447 -3.691 5.201 1.00 0.00 O ATOM 0 H ASP A 7 -11.397 -2.623 0.816 1.00 0.00 H new ATOM 0 HA ASP A 7 -13.319 -4.786 1.313 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -11.359 -4.692 2.702 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -11.549 -2.972 2.980 1.00 0.00 H new ATOM 111 N ILE A 8 -15.324 -3.425 1.418 1.00 0.00 N ATOM 112 CA ILE A 8 -16.553 -2.651 1.438 1.00 0.00 C ATOM 113 C ILE A 8 -17.301 -2.781 2.749 1.00 0.00 C ATOM 114 O ILE A 8 -17.168 -3.769 3.471 1.00 0.00 O ATOM 115 CB ILE A 8 -17.516 -3.004 0.262 1.00 0.00 C ATOM 116 CG1 ILE A 8 -18.090 -4.444 0.379 1.00 0.00 C ATOM 117 CG2 ILE A 8 -16.824 -2.801 -1.076 1.00 0.00 C ATOM 118 CD1 ILE A 8 -17.094 -5.562 0.131 1.00 0.00 C ATOM 0 H ILE A 8 -15.445 -4.399 1.141 1.00 0.00 H new ATOM 0 HA ILE A 8 -16.229 -1.617 1.318 1.00 0.00 H new ATOM 0 HB ILE A 8 -18.363 -2.321 0.324 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -18.511 -4.570 1.377 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -18.912 -4.548 -0.329 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -17.512 -3.052 -1.883 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -16.517 -1.760 -1.172 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -15.947 -3.445 -1.133 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -17.594 -6.525 0.237 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -16.689 -5.472 -0.877 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -16.282 -5.493 0.855 1.00 0.00 H new ATOM 130 N VAL A 9 -18.092 -1.775 3.038 1.00 0.00 N ATOM 131 CA VAL A 9 -18.901 -1.745 4.238 1.00 0.00 C ATOM 132 C VAL A 9 -20.346 -1.972 3.846 1.00 0.00 C ATOM 133 O VAL A 9 -20.860 -1.297 2.955 1.00 0.00 O ATOM 134 CB VAL A 9 -18.776 -0.386 4.977 1.00 0.00 C ATOM 135 CG1 VAL A 9 -19.674 -0.348 6.207 1.00 0.00 C ATOM 136 CG2 VAL A 9 -17.326 -0.113 5.361 1.00 0.00 C ATOM 0 H VAL A 9 -18.194 -0.950 2.447 1.00 0.00 H new ATOM 0 HA VAL A 9 -18.553 -2.525 4.915 1.00 0.00 H new ATOM 0 HB VAL A 9 -19.104 0.399 4.296 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -19.567 0.615 6.706 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -20.712 -0.486 5.904 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -19.387 -1.146 6.892 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -17.261 0.844 5.878 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -16.968 -0.905 6.018 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -16.711 -0.083 4.462 1.00 0.00 H new ATOM 146 N GLY A 10 -21.005 -2.896 4.515 1.00 0.00 N ATOM 147 CA GLY A 10 -22.350 -3.221 4.143 1.00 0.00 C ATOM 148 C GLY A 10 -23.362 -2.804 5.175 1.00 0.00 C ATOM 149 O GLY A 10 -23.378 -3.312 6.299 1.00 0.00 O ATOM 0 H GLY A 10 -20.632 -3.423 5.305 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -22.586 -2.738 3.195 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -22.427 -4.296 3.981 1.00 0.00 H new ATOM 153 N SER A 11 -24.188 -1.862 4.796 1.00 0.00 N ATOM 154 CA SER A 11 -25.272 -1.383 5.615 1.00 0.00 C ATOM 155 C SER A 11 -26.378 -0.891 4.700 1.00 0.00 C ATOM 156 O SER A 11 -26.109 -0.220 3.704 1.00 0.00 O ATOM 157 CB SER A 11 -24.804 -0.261 6.550 1.00 0.00 C ATOM 158 OG SER A 11 -23.761 -0.710 7.405 1.00 0.00 O ATOM 0 H SER A 11 -24.124 -1.397 3.890 1.00 0.00 H new ATOM 0 HA SER A 11 -25.640 -2.193 6.244 1.00 0.00 H new ATOM 0 HB2 SER A 11 -24.455 0.587 5.960 1.00 0.00 H new ATOM 0 HB3 SER A 11 -25.644 0.091 7.149 1.00 0.00 H new ATOM 0 HG SER A 11 -23.479 0.024 7.990 1.00 0.00 H new ATOM 164 N ASP A 12 -27.605 -1.226 5.024 1.00 0.00 N ATOM 165 CA ASP A 12 -28.739 -0.872 4.184 1.00 0.00 C ATOM 166 C ASP A 12 -29.038 0.615 4.203 1.00 0.00 C ATOM 167 O ASP A 12 -29.832 1.105 3.407 1.00 0.00 O ATOM 168 CB ASP A 12 -29.982 -1.642 4.584 1.00 0.00 C ATOM 169 CG ASP A 12 -29.879 -3.130 4.316 1.00 0.00 C ATOM 170 OD1 ASP A 12 -30.462 -3.604 3.314 1.00 0.00 O ATOM 171 OD2 ASP A 12 -29.216 -3.837 5.103 1.00 0.00 O ATOM 0 H ASP A 12 -27.850 -1.746 5.867 1.00 0.00 H new ATOM 0 HA ASP A 12 -28.456 -1.145 3.167 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -30.173 -1.484 5.645 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -30.839 -1.241 4.043 1.00 0.00 H new ATOM 176 N ASN A 13 -28.437 1.338 5.116 1.00 0.00 N ATOM 177 CA ASN A 13 -28.671 2.769 5.161 1.00 0.00 C ATOM 178 C ASN A 13 -27.493 3.524 4.591 1.00 0.00 C ATOM 179 O ASN A 13 -27.653 4.577 3.973 1.00 0.00 O ATOM 180 CB ASN A 13 -28.901 3.214 6.593 1.00 0.00 C ATOM 181 CG ASN A 13 -30.158 2.627 7.214 1.00 0.00 C ATOM 182 OD1 ASN A 13 -30.209 2.388 8.424 1.00 0.00 O ATOM 183 ND2 ASN A 13 -31.176 2.395 6.403 1.00 0.00 N ATOM 0 H ASN A 13 -27.797 0.976 5.823 1.00 0.00 H new ATOM 0 HA ASN A 13 -29.555 2.986 4.561 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -28.039 2.929 7.197 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -28.965 4.302 6.622 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -32.043 2.005 6.772 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -31.094 2.606 5.408 1.00 0.00 H new ATOM 190 N ARG A 14 -26.316 2.974 4.765 1.00 0.00 N ATOM 191 CA ARG A 14 -25.118 3.608 4.279 1.00 0.00 C ATOM 192 C ARG A 14 -24.177 2.555 3.749 1.00 0.00 C ATOM 193 O ARG A 14 -23.793 1.648 4.476 1.00 0.00 O ATOM 194 CB ARG A 14 -24.446 4.384 5.397 1.00 0.00 C ATOM 195 CG ARG A 14 -23.417 5.374 4.912 1.00 0.00 C ATOM 196 CD ARG A 14 -22.740 6.057 6.065 1.00 0.00 C ATOM 197 NE ARG A 14 -21.976 7.214 5.636 1.00 0.00 N ATOM 198 CZ ARG A 14 -20.803 7.575 6.126 1.00 0.00 C ATOM 199 NH1 ARG A 14 -20.165 6.793 6.994 1.00 0.00 N ATOM 200 NH2 ARG A 14 -20.255 8.716 5.736 1.00 0.00 N ATOM 0 H ARG A 14 -26.163 2.085 5.242 1.00 0.00 H new ATOM 0 HA ARG A 14 -25.378 4.302 3.479 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -25.208 4.915 5.968 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -23.968 3.681 6.079 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -22.674 4.861 4.301 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -23.895 6.118 4.274 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -23.489 6.366 6.794 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -22.079 5.351 6.567 1.00 0.00 H new ATOM 0 HE ARG A 14 -22.376 7.794 4.898 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -20.581 5.908 7.285 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -19.260 7.078 7.368 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -20.738 9.310 5.062 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -19.350 9.001 6.110 1.00 0.00 H new ATOM 214 N TRP A 15 -23.809 2.665 2.516 1.00 0.00 N ATOM 215 CA TRP A 15 -22.940 1.700 1.925 1.00 0.00 C ATOM 216 C TRP A 15 -21.617 2.371 1.561 1.00 0.00 C ATOM 217 O TRP A 15 -21.592 3.405 0.886 1.00 0.00 O ATOM 218 CB TRP A 15 -23.661 1.052 0.742 1.00 0.00 C ATOM 219 CG TRP A 15 -23.029 -0.231 0.269 1.00 0.00 C ATOM 220 CD1 TRP A 15 -23.224 -1.467 0.803 1.00 0.00 C ATOM 221 CD2 TRP A 15 -22.124 -0.414 -0.826 1.00 0.00 C ATOM 222 NE1 TRP A 15 -22.489 -2.402 0.130 1.00 0.00 N ATOM 223 CE2 TRP A 15 -21.803 -1.786 -0.874 1.00 0.00 C ATOM 224 CE3 TRP A 15 -21.551 0.441 -1.761 1.00 0.00 C ATOM 225 CZ2 TRP A 15 -20.936 -2.317 -1.823 1.00 0.00 C ATOM 226 CZ3 TRP A 15 -20.690 -0.090 -2.699 1.00 0.00 C ATOM 227 CH2 TRP A 15 -20.391 -1.456 -2.724 1.00 0.00 C ATOM 0 H TRP A 15 -24.099 3.419 1.893 1.00 0.00 H new ATOM 0 HA TRP A 15 -22.691 0.897 2.619 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -24.695 0.854 1.024 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -23.687 1.760 -0.087 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -23.870 -1.680 1.642 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -22.459 -3.399 0.344 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -21.775 1.497 -1.753 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -20.705 -3.372 -1.844 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -20.237 0.563 -3.430 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -19.713 -1.835 -3.474 1.00 0.00 H new ATOM 238 N GLY A 16 -20.521 1.784 2.021 1.00 0.00 N ATOM 239 CA GLY A 16 -19.229 2.422 1.881 1.00 0.00 C ATOM 240 C GLY A 16 -18.237 1.630 1.076 1.00 0.00 C ATOM 241 O GLY A 16 -18.110 0.413 1.238 1.00 0.00 O ATOM 0 H GLY A 16 -20.504 0.878 2.488 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -19.366 3.396 1.412 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -18.815 2.601 2.873 1.00 0.00 H new ATOM 245 N ILE A 17 -17.524 2.328 0.220 1.00 0.00 N ATOM 246 CA ILE A 17 -16.519 1.725 -0.625 1.00 0.00 C ATOM 247 C ILE A 17 -15.144 2.157 -0.143 1.00 0.00 C ATOM 248 O ILE A 17 -14.753 3.313 -0.305 1.00 0.00 O ATOM 249 CB ILE A 17 -16.731 2.183 -2.081 1.00 0.00 C ATOM 250 CG1 ILE A 17 -18.192 1.931 -2.446 1.00 0.00 C ATOM 251 CG2 ILE A 17 -15.809 1.406 -3.024 1.00 0.00 C ATOM 252 CD1 ILE A 17 -18.680 2.652 -3.671 1.00 0.00 C ATOM 0 H ILE A 17 -17.626 3.335 0.090 1.00 0.00 H new ATOM 0 HA ILE A 17 -16.597 0.639 -0.578 1.00 0.00 H new ATOM 0 HB ILE A 17 -16.494 3.242 -2.179 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -18.333 0.860 -2.594 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -18.816 2.221 -1.601 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -15.971 1.741 -4.049 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -14.770 1.582 -2.744 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -16.029 0.341 -2.952 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -19.728 2.407 -3.844 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -18.578 3.727 -3.525 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -18.088 2.346 -4.534 1.00 0.00 H new ATOM 264 N ARG A 18 -14.426 1.237 0.453 1.00 0.00 N ATOM 265 CA ARG A 18 -13.118 1.516 1.019 1.00 0.00 C ATOM 266 C ARG A 18 -12.023 0.746 0.289 1.00 0.00 C ATOM 267 O ARG A 18 -11.963 -0.481 0.338 1.00 0.00 O ATOM 268 CB ARG A 18 -13.161 1.181 2.524 1.00 0.00 C ATOM 269 CG ARG A 18 -11.848 0.740 3.176 1.00 0.00 C ATOM 270 CD ARG A 18 -12.127 -0.526 3.972 1.00 0.00 C ATOM 271 NE ARG A 18 -11.012 -1.043 4.778 1.00 0.00 N ATOM 272 CZ ARG A 18 -9.993 -1.786 4.308 1.00 0.00 C ATOM 273 NH1 ARG A 18 -9.653 -1.764 3.025 1.00 0.00 N ATOM 274 NH2 ARG A 18 -9.312 -2.547 5.138 1.00 0.00 N ATOM 0 H ARG A 18 -14.728 0.269 0.562 1.00 0.00 H new ATOM 0 HA ARG A 18 -12.875 2.571 0.895 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -13.525 2.060 3.056 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -13.896 0.390 2.674 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -11.088 0.554 2.417 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -11.463 1.524 3.828 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -12.970 -0.335 4.636 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -12.439 -1.306 3.277 1.00 0.00 H new ATOM 0 HE ARG A 18 -11.010 -0.821 5.774 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -10.168 -1.175 2.371 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.877 -2.336 2.693 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -9.558 -2.570 6.128 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.538 -3.114 4.792 1.00 0.00 H new ATOM 288 N HIS A 19 -11.168 1.475 -0.404 1.00 0.00 N ATOM 289 CA HIS A 19 -10.053 0.869 -1.115 1.00 0.00 C ATOM 290 C HIS A 19 -8.984 0.483 -0.118 1.00 0.00 C ATOM 291 O HIS A 19 -8.639 1.268 0.757 1.00 0.00 O ATOM 292 CB HIS A 19 -9.500 1.837 -2.172 1.00 0.00 C ATOM 293 CG HIS A 19 -8.350 1.307 -2.999 1.00 0.00 C ATOM 294 ND1 HIS A 19 -8.505 0.808 -4.280 1.00 0.00 N ATOM 295 CD2 HIS A 19 -7.024 1.216 -2.725 1.00 0.00 C ATOM 296 CE1 HIS A 19 -7.332 0.450 -4.759 1.00 0.00 C ATOM 297 NE2 HIS A 19 -6.417 0.684 -3.837 1.00 0.00 N ATOM 0 H HIS A 19 -11.223 2.490 -0.491 1.00 0.00 H new ATOM 0 HA HIS A 19 -10.393 -0.026 -1.636 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -10.311 2.115 -2.845 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -9.175 2.749 -1.671 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -6.537 1.507 -1.806 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -7.150 0.035 -5.739 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -5.419 0.499 -3.934 1.00 0.00 H new ATOM 305 N ASP A 20 -8.480 -0.725 -0.240 1.00 0.00 N ATOM 306 CA ASP A 20 -7.516 -1.225 0.710 1.00 0.00 C ATOM 307 C ASP A 20 -6.111 -0.747 0.348 1.00 0.00 C ATOM 308 O ASP A 20 -5.441 -1.330 -0.507 1.00 0.00 O ATOM 309 CB ASP A 20 -7.585 -2.751 0.765 1.00 0.00 C ATOM 310 CG ASP A 20 -7.123 -3.304 2.092 1.00 0.00 C ATOM 311 OD1 ASP A 20 -7.025 -2.524 3.051 1.00 0.00 O ATOM 312 OD2 ASP A 20 -6.935 -4.517 2.192 1.00 0.00 O ATOM 0 H ASP A 20 -8.722 -1.377 -0.986 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.754 -0.835 1.700 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -8.610 -3.072 0.578 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -6.970 -3.168 -0.033 1.00 0.00 H new ATOM 388 N TYR A 27 -8.303 -12.274 0.800 1.00 0.00 N ATOM 389 CA TYR A 27 -9.328 -12.059 -0.198 1.00 0.00 C ATOM 390 C TYR A 27 -9.734 -13.405 -0.787 1.00 0.00 C ATOM 391 O TYR A 27 -8.873 -14.213 -1.159 1.00 0.00 O ATOM 392 CB TYR A 27 -8.852 -11.085 -1.306 1.00 0.00 C ATOM 393 CG TYR A 27 -7.898 -11.673 -2.333 1.00 0.00 C ATOM 394 CD1 TYR A 27 -8.371 -12.098 -3.569 1.00 0.00 C ATOM 395 CD2 TYR A 27 -6.538 -11.797 -2.074 1.00 0.00 C ATOM 396 CE1 TYR A 27 -7.523 -12.626 -4.518 1.00 0.00 C ATOM 397 CE2 TYR A 27 -5.680 -12.326 -3.026 1.00 0.00 C ATOM 398 CZ TYR A 27 -6.182 -12.743 -4.244 1.00 0.00 C ATOM 399 OH TYR A 27 -5.339 -13.268 -5.196 1.00 0.00 O ATOM 0 HA TYR A 27 -10.192 -11.594 0.276 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.728 -10.702 -1.829 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -8.366 -10.233 -0.831 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -9.425 -12.013 -3.790 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -6.145 -11.478 -1.120 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -7.911 -12.947 -5.474 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -4.624 -12.412 -2.817 1.00 0.00 H new ATOM 0 HH TYR A 27 -4.423 -13.283 -4.849 1.00 0.00 H new ATOM 409 N SER A 28 -11.027 -13.670 -0.823 1.00 0.00 N ATOM 410 CA SER A 28 -11.522 -14.930 -1.349 1.00 0.00 C ATOM 411 C SER A 28 -11.237 -15.064 -2.851 1.00 0.00 C ATOM 412 O SER A 28 -10.818 -16.123 -3.319 1.00 0.00 O ATOM 413 CB SER A 28 -13.021 -15.048 -1.070 1.00 0.00 C ATOM 414 OG SER A 28 -13.285 -14.810 0.302 1.00 0.00 O ATOM 0 H SER A 28 -11.752 -13.032 -0.495 1.00 0.00 H new ATOM 0 HA SER A 28 -10.997 -15.743 -0.847 1.00 0.00 H new ATOM 0 HB2 SER A 28 -13.569 -14.332 -1.683 1.00 0.00 H new ATOM 0 HB3 SER A 28 -13.373 -16.041 -1.348 1.00 0.00 H new ATOM 0 HG SER A 28 -14.248 -14.887 0.468 1.00 0.00 H new ATOM 420 N SER A 29 -11.437 -13.975 -3.592 1.00 0.00 N ATOM 421 CA SER A 29 -11.200 -13.966 -5.025 1.00 0.00 C ATOM 422 C SER A 29 -11.363 -12.554 -5.576 1.00 0.00 C ATOM 423 O SER A 29 -12.071 -11.733 -4.985 1.00 0.00 O ATOM 424 CB SER A 29 -12.175 -14.928 -5.727 1.00 0.00 C ATOM 425 OG SER A 29 -11.968 -14.946 -7.124 1.00 0.00 O ATOM 0 H SER A 29 -11.765 -13.085 -3.216 1.00 0.00 H new ATOM 0 HA SER A 29 -10.180 -14.299 -5.216 1.00 0.00 H new ATOM 0 HB2 SER A 29 -12.047 -15.934 -5.326 1.00 0.00 H new ATOM 0 HB3 SER A 29 -13.201 -14.628 -5.514 1.00 0.00 H new ATOM 0 HG SER A 29 -12.352 -15.765 -7.501 1.00 0.00 H new ATOM 431 N LYS A 30 -10.700 -12.271 -6.694 1.00 0.00 N ATOM 432 CA LYS A 30 -10.827 -10.981 -7.363 1.00 0.00 C ATOM 433 C LYS A 30 -12.255 -10.791 -7.840 1.00 0.00 C ATOM 434 O LYS A 30 -12.882 -9.766 -7.568 1.00 0.00 O ATOM 435 CB LYS A 30 -9.891 -10.930 -8.565 1.00 0.00 C ATOM 436 CG LYS A 30 -9.974 -9.647 -9.371 1.00 0.00 C ATOM 437 CD LYS A 30 -9.106 -9.743 -10.603 1.00 0.00 C ATOM 438 CE LYS A 30 -9.220 -8.513 -11.484 1.00 0.00 C ATOM 439 NZ LYS A 30 -8.675 -7.289 -10.837 1.00 0.00 N ATOM 0 H LYS A 30 -10.066 -12.922 -7.157 1.00 0.00 H new ATOM 0 HA LYS A 30 -10.565 -10.190 -6.660 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -8.866 -11.061 -8.218 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -10.115 -11.772 -9.220 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -11.008 -9.458 -9.660 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.655 -8.804 -8.758 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.067 -9.877 -10.303 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -9.389 -10.626 -11.176 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -8.690 -8.691 -12.419 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -10.267 -8.349 -11.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -8.478 -6.571 -11.563 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -9.370 -6.915 -10.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -7.795 -7.524 -10.335 1.00 0.00 H new ATOM 453 N GLU A 31 -12.781 -11.809 -8.517 1.00 0.00 N ATOM 454 CA GLU A 31 -14.116 -11.745 -9.054 1.00 0.00 C ATOM 455 C GLU A 31 -15.128 -11.708 -7.939 1.00 0.00 C ATOM 456 O GLU A 31 -16.118 -11.055 -8.056 1.00 0.00 O ATOM 457 CB GLU A 31 -14.410 -12.920 -9.988 1.00 0.00 C ATOM 458 CG GLU A 31 -14.504 -14.250 -9.280 1.00 0.00 C ATOM 459 CD GLU A 31 -14.762 -15.406 -10.215 1.00 0.00 C ATOM 460 OE1 GLU A 31 -13.790 -16.066 -10.641 1.00 0.00 O ATOM 461 OE2 GLU A 31 -15.943 -15.677 -10.519 1.00 0.00 O ATOM 0 H GLU A 31 -12.293 -12.685 -8.701 1.00 0.00 H new ATOM 0 HA GLU A 31 -14.189 -10.828 -9.639 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -15.347 -12.730 -10.512 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -13.627 -12.976 -10.745 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -13.577 -14.431 -8.737 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -15.303 -14.204 -8.540 1.00 0.00 H new ATOM 468 N ALA A 32 -14.854 -12.417 -6.851 1.00 0.00 N ATOM 469 CA ALA A 32 -15.777 -12.445 -5.728 1.00 0.00 C ATOM 470 C ALA A 32 -15.925 -11.074 -5.120 1.00 0.00 C ATOM 471 O ALA A 32 -17.031 -10.655 -4.776 1.00 0.00 O ATOM 472 CB ALA A 32 -15.319 -13.423 -4.676 1.00 0.00 C ATOM 0 H ALA A 32 -14.009 -12.974 -6.724 1.00 0.00 H new ATOM 0 HA ALA A 32 -16.746 -12.768 -6.107 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -16.027 -13.424 -3.847 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -15.264 -14.422 -5.108 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -14.334 -13.131 -4.311 1.00 0.00 H new ATOM 478 N ALA A 33 -14.814 -10.362 -5.010 1.00 0.00 N ATOM 479 CA ALA A 33 -14.840 -9.044 -4.434 1.00 0.00 C ATOM 480 C ALA A 33 -15.574 -8.089 -5.346 1.00 0.00 C ATOM 481 O ALA A 33 -16.475 -7.381 -4.910 1.00 0.00 O ATOM 482 CB ALA A 33 -13.432 -8.550 -4.154 1.00 0.00 C ATOM 0 H ALA A 33 -13.893 -10.680 -5.312 1.00 0.00 H new ATOM 0 HA ALA A 33 -15.373 -9.092 -3.484 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -13.477 -7.552 -3.719 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -12.940 -9.228 -3.457 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -12.867 -8.515 -5.085 1.00 0.00 H new ATOM 488 N PHE A 34 -15.210 -8.082 -6.625 1.00 0.00 N ATOM 489 CA PHE A 34 -15.889 -7.220 -7.578 1.00 0.00 C ATOM 490 C PHE A 34 -17.351 -7.597 -7.759 1.00 0.00 C ATOM 491 O PHE A 34 -18.220 -6.729 -7.714 1.00 0.00 O ATOM 492 CB PHE A 34 -15.170 -7.196 -8.922 1.00 0.00 C ATOM 493 CG PHE A 34 -13.903 -6.412 -8.889 1.00 0.00 C ATOM 494 CD1 PHE A 34 -12.693 -7.031 -8.661 1.00 0.00 C ATOM 495 CD2 PHE A 34 -13.929 -5.041 -9.077 1.00 0.00 C ATOM 496 CE1 PHE A 34 -11.523 -6.304 -8.615 1.00 0.00 C ATOM 497 CE2 PHE A 34 -12.757 -4.304 -9.035 1.00 0.00 C ATOM 498 CZ PHE A 34 -11.549 -4.944 -8.803 1.00 0.00 C ATOM 0 H PHE A 34 -14.462 -8.654 -7.017 1.00 0.00 H new ATOM 0 HA PHE A 34 -15.861 -6.215 -7.158 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -14.950 -8.219 -9.229 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -15.834 -6.772 -9.676 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -12.661 -8.101 -8.516 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -14.870 -4.542 -9.258 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -10.584 -6.805 -8.431 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -12.784 -3.234 -9.182 1.00 0.00 H new ATOM 0 HZ PHE A 34 -10.632 -4.375 -8.770 1.00 0.00 H new ATOM 508 N GLU A 35 -17.623 -8.882 -7.931 1.00 0.00 N ATOM 509 CA GLU A 35 -18.975 -9.360 -8.169 1.00 0.00 C ATOM 510 C GLU A 35 -19.903 -8.974 -7.037 1.00 0.00 C ATOM 511 O GLU A 35 -20.930 -8.335 -7.258 1.00 0.00 O ATOM 512 CB GLU A 35 -19.009 -10.880 -8.335 1.00 0.00 C ATOM 513 CG GLU A 35 -20.404 -11.402 -8.646 1.00 0.00 C ATOM 514 CD GLU A 35 -20.471 -12.906 -8.730 1.00 0.00 C ATOM 515 OE1 GLU A 35 -20.665 -13.560 -7.681 1.00 0.00 O ATOM 516 OE2 GLU A 35 -20.345 -13.448 -9.845 1.00 0.00 O ATOM 0 H GLU A 35 -16.917 -9.618 -7.910 1.00 0.00 H new ATOM 0 HA GLU A 35 -19.314 -8.889 -9.092 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -18.329 -11.170 -9.136 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -18.644 -11.350 -7.422 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -21.094 -11.057 -7.876 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -20.742 -10.976 -9.591 1.00 0.00 H new ATOM 523 N ALA A 36 -19.528 -9.347 -5.826 1.00 0.00 N ATOM 524 CA ALA A 36 -20.356 -9.081 -4.665 1.00 0.00 C ATOM 525 C ALA A 36 -20.474 -7.596 -4.370 1.00 0.00 C ATOM 526 O ALA A 36 -21.563 -7.103 -4.074 1.00 0.00 O ATOM 527 CB ALA A 36 -19.841 -9.818 -3.456 1.00 0.00 C ATOM 0 H ALA A 36 -18.656 -9.835 -5.622 1.00 0.00 H new ATOM 0 HA ALA A 36 -21.356 -9.447 -4.900 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -20.479 -9.602 -2.599 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -19.849 -10.890 -3.653 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -18.822 -9.496 -3.240 1.00 0.00 H new ATOM 533 N ALA A 37 -19.359 -6.882 -4.454 1.00 0.00 N ATOM 534 CA ALA A 37 -19.359 -5.458 -4.168 1.00 0.00 C ATOM 535 C ALA A 37 -20.264 -4.692 -5.120 1.00 0.00 C ATOM 536 O ALA A 37 -21.085 -3.893 -4.687 1.00 0.00 O ATOM 537 CB ALA A 37 -17.949 -4.901 -4.181 1.00 0.00 C ATOM 0 H ALA A 37 -18.450 -7.264 -4.716 1.00 0.00 H new ATOM 0 HA ALA A 37 -19.763 -5.326 -3.164 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -17.978 -3.833 -3.964 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -17.350 -5.409 -3.425 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -17.504 -5.060 -5.163 1.00 0.00 H new ATOM 543 N CYS A 38 -20.131 -4.947 -6.422 1.00 0.00 N ATOM 544 CA CYS A 38 -20.971 -4.270 -7.388 1.00 0.00 C ATOM 545 C CYS A 38 -22.438 -4.690 -7.221 1.00 0.00 C ATOM 546 O CYS A 38 -23.357 -3.878 -7.409 1.00 0.00 O ATOM 547 CB CYS A 38 -20.489 -4.483 -8.826 1.00 0.00 C ATOM 548 SG CYS A 38 -20.487 -6.196 -9.392 1.00 0.00 S ATOM 0 H CYS A 38 -19.461 -5.606 -6.819 1.00 0.00 H new ATOM 0 HA CYS A 38 -20.897 -3.201 -7.190 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -21.121 -3.898 -9.494 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -19.477 -4.087 -8.915 1.00 0.00 H new ATOM 0 HG CYS A 38 -19.434 -6.804 -8.933 1.00 0.00 H new ATOM 554 N ALA A 39 -22.656 -5.970 -6.870 1.00 0.00 N ATOM 555 CA ALA A 39 -24.002 -6.485 -6.634 1.00 0.00 C ATOM 556 C ALA A 39 -24.655 -5.746 -5.475 1.00 0.00 C ATOM 557 O ALA A 39 -25.787 -5.266 -5.587 1.00 0.00 O ATOM 558 CB ALA A 39 -23.966 -7.980 -6.348 1.00 0.00 C ATOM 0 H ALA A 39 -21.915 -6.659 -6.746 1.00 0.00 H new ATOM 0 HA ALA A 39 -24.593 -6.321 -7.535 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -24.980 -8.342 -6.175 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -23.534 -8.503 -7.201 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -23.358 -8.167 -5.463 1.00 0.00 H new ATOM 564 N ALA A 40 -23.925 -5.639 -4.372 1.00 0.00 N ATOM 565 CA ALA A 40 -24.403 -4.921 -3.192 1.00 0.00 C ATOM 566 C ALA A 40 -24.598 -3.453 -3.504 1.00 0.00 C ATOM 567 O ALA A 40 -25.541 -2.831 -3.033 1.00 0.00 O ATOM 568 CB ALA A 40 -23.436 -5.099 -2.035 1.00 0.00 C ATOM 0 H ALA A 40 -22.994 -6.042 -4.268 1.00 0.00 H new ATOM 0 HA ALA A 40 -25.367 -5.338 -2.902 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -23.807 -4.558 -1.164 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -23.348 -6.158 -1.794 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -22.458 -4.709 -2.315 1.00 0.00 H new ATOM 574 N ALA A 41 -23.710 -2.903 -4.320 1.00 0.00 N ATOM 575 CA ALA A 41 -23.797 -1.512 -4.725 1.00 0.00 C ATOM 576 C ALA A 41 -25.062 -1.256 -5.524 1.00 0.00 C ATOM 577 O ALA A 41 -25.646 -0.178 -5.438 1.00 0.00 O ATOM 578 CB ALA A 41 -22.570 -1.104 -5.511 1.00 0.00 C ATOM 0 H ALA A 41 -22.916 -3.406 -4.716 1.00 0.00 H new ATOM 0 HA ALA A 41 -23.841 -0.901 -3.824 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -22.657 -0.058 -5.804 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -21.682 -1.235 -4.893 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -22.486 -1.725 -6.403 1.00 0.00 H new ATOM 584 N SER A 42 -25.475 -2.242 -6.318 1.00 0.00 N ATOM 585 CA SER A 42 -26.705 -2.119 -7.074 1.00 0.00 C ATOM 586 C SER A 42 -27.879 -1.950 -6.113 1.00 0.00 C ATOM 587 O SER A 42 -28.727 -1.085 -6.300 1.00 0.00 O ATOM 588 CB SER A 42 -26.927 -3.345 -7.951 1.00 0.00 C ATOM 589 OG SER A 42 -25.841 -3.537 -8.852 1.00 0.00 O ATOM 0 H SER A 42 -24.978 -3.123 -6.449 1.00 0.00 H new ATOM 0 HA SER A 42 -26.631 -1.244 -7.720 1.00 0.00 H new ATOM 0 HB2 SER A 42 -27.043 -4.228 -7.323 1.00 0.00 H new ATOM 0 HB3 SER A 42 -27.854 -3.230 -8.513 1.00 0.00 H new ATOM 0 HG SER A 42 -25.018 -3.696 -8.344 1.00 0.00 H new ATOM 595 N ASN A 43 -27.900 -2.779 -5.071 1.00 0.00 N ATOM 596 CA ASN A 43 -28.914 -2.678 -4.027 1.00 0.00 C ATOM 597 C ASN A 43 -28.783 -1.337 -3.325 1.00 0.00 C ATOM 598 O ASN A 43 -29.778 -0.672 -3.017 1.00 0.00 O ATOM 599 CB ASN A 43 -28.754 -3.822 -3.006 1.00 0.00 C ATOM 600 CG ASN A 43 -29.752 -3.735 -1.856 1.00 0.00 C ATOM 601 OD1 ASN A 43 -30.883 -3.283 -2.026 1.00 0.00 O ATOM 602 ND2 ASN A 43 -29.335 -4.167 -0.678 1.00 0.00 N ATOM 0 H ASN A 43 -27.224 -3.529 -4.928 1.00 0.00 H new ATOM 0 HA ASN A 43 -29.901 -2.758 -4.483 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -28.877 -4.777 -3.516 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -27.741 -3.804 -2.604 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -29.959 -4.132 0.128 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -28.389 -4.536 -0.575 1.00 0.00 H new ATOM 609 N ALA A 44 -27.540 -0.938 -3.094 1.00 0.00 N ATOM 610 CA ALA A 44 -27.241 0.294 -2.413 1.00 0.00 C ATOM 611 C ALA A 44 -27.833 1.505 -3.137 1.00 0.00 C ATOM 612 O ALA A 44 -28.562 2.288 -2.545 1.00 0.00 O ATOM 613 CB ALA A 44 -25.740 0.456 -2.258 1.00 0.00 C ATOM 0 H ALA A 44 -26.716 -1.467 -3.378 1.00 0.00 H new ATOM 0 HA ALA A 44 -27.702 0.245 -1.426 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -25.526 1.392 -1.741 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -25.342 -0.377 -1.679 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -25.272 0.470 -3.242 1.00 0.00 H new ATOM 619 N ILE A 45 -27.560 1.631 -4.425 1.00 0.00 N ATOM 620 CA ILE A 45 -28.080 2.760 -5.186 1.00 0.00 C ATOM 621 C ILE A 45 -29.594 2.650 -5.365 1.00 0.00 C ATOM 622 O ILE A 45 -30.313 3.656 -5.299 1.00 0.00 O ATOM 623 CB ILE A 45 -27.377 2.940 -6.569 1.00 0.00 C ATOM 624 CG1 ILE A 45 -27.877 4.221 -7.257 1.00 0.00 C ATOM 625 CG2 ILE A 45 -27.588 1.724 -7.465 1.00 0.00 C ATOM 626 CD1 ILE A 45 -27.131 4.567 -8.528 1.00 0.00 C ATOM 0 H ILE A 45 -26.990 0.977 -4.961 1.00 0.00 H new ATOM 0 HA ILE A 45 -27.856 3.652 -4.600 1.00 0.00 H new ATOM 0 HB ILE A 45 -26.305 3.033 -6.394 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -28.936 4.107 -7.489 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -27.791 5.054 -6.559 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -27.085 1.883 -8.419 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -27.175 0.839 -6.981 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -28.655 1.579 -7.637 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -27.542 5.482 -8.953 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -26.075 4.714 -8.301 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -27.238 3.754 -9.246 1.00 0.00 H new ATOM 638 N LYS A 46 -30.073 1.425 -5.565 1.00 0.00 N ATOM 639 CA LYS A 46 -31.491 1.176 -5.770 1.00 0.00 C ATOM 640 C LYS A 46 -32.321 1.611 -4.556 1.00 0.00 C ATOM 641 O LYS A 46 -33.352 2.265 -4.701 1.00 0.00 O ATOM 642 CB LYS A 46 -31.740 -0.306 -6.053 1.00 0.00 C ATOM 643 CG LYS A 46 -33.188 -0.633 -6.393 1.00 0.00 C ATOM 644 CD LYS A 46 -33.367 -2.113 -6.708 1.00 0.00 C ATOM 645 CE LYS A 46 -33.115 -2.972 -5.482 1.00 0.00 C ATOM 646 NZ LYS A 46 -33.321 -4.410 -5.760 1.00 0.00 N ATOM 0 H LYS A 46 -29.493 0.586 -5.589 1.00 0.00 H new ATOM 0 HA LYS A 46 -31.803 1.768 -6.630 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -31.103 -0.620 -6.880 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -31.441 -0.888 -5.181 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -33.830 -0.358 -5.557 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -33.506 -0.037 -7.248 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -34.378 -2.289 -7.077 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -32.682 -2.403 -7.505 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -32.095 -2.813 -5.132 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -33.781 -2.659 -4.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -33.139 -4.960 -4.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -34.301 -4.567 -6.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -32.668 -4.716 -6.510 1.00 0.00 H new ATOM 660 N PHE A 47 -31.850 1.257 -3.362 1.00 0.00 N ATOM 661 CA PHE A 47 -32.579 1.566 -2.137 1.00 0.00 C ATOM 662 C PHE A 47 -32.237 2.964 -1.607 1.00 0.00 C ATOM 663 O PHE A 47 -32.803 3.415 -0.610 1.00 0.00 O ATOM 664 CB PHE A 47 -32.337 0.476 -1.076 1.00 0.00 C ATOM 665 CG PHE A 47 -33.251 0.555 0.128 1.00 0.00 C ATOM 666 CD1 PHE A 47 -34.599 0.244 0.009 1.00 0.00 C ATOM 667 CD2 PHE A 47 -32.768 0.939 1.372 1.00 0.00 C ATOM 668 CE1 PHE A 47 -35.440 0.307 1.105 1.00 0.00 C ATOM 669 CE2 PHE A 47 -33.604 1.002 2.472 1.00 0.00 C ATOM 670 CZ PHE A 47 -34.941 0.692 2.336 1.00 0.00 C ATOM 0 H PHE A 47 -30.972 0.759 -3.218 1.00 0.00 H new ATOM 0 HA PHE A 47 -33.643 1.576 -2.372 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -32.458 -0.501 -1.544 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -31.303 0.541 -0.736 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -34.996 -0.051 -0.951 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -31.724 1.192 1.482 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -36.485 0.056 1.000 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -33.211 1.293 3.435 1.00 0.00 H new ATOM 0 HZ PHE A 47 -35.598 0.750 3.191 1.00 0.00 H new ATOM 680 N GLY A 48 -31.333 3.652 -2.281 1.00 0.00 N ATOM 681 CA GLY A 48 -30.979 4.998 -1.865 1.00 0.00 C ATOM 682 C GLY A 48 -30.026 5.016 -0.697 1.00 0.00 C ATOM 683 O GLY A 48 -30.054 5.928 0.119 1.00 0.00 O ATOM 0 H GLY A 48 -30.838 3.309 -3.104 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -30.527 5.526 -2.705 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -31.885 5.541 -1.597 1.00 0.00 H new ATOM 687 N HIS A 49 -29.199 3.995 -0.607 1.00 0.00 N ATOM 688 CA HIS A 49 -28.190 3.908 0.439 1.00 0.00 C ATOM 689 C HIS A 49 -27.179 5.016 0.225 1.00 0.00 C ATOM 690 O HIS A 49 -26.751 5.236 -0.909 1.00 0.00 O ATOM 691 CB HIS A 49 -27.429 2.573 0.339 1.00 0.00 C ATOM 692 CG HIS A 49 -28.222 1.333 0.559 1.00 0.00 C ATOM 693 ND1 HIS A 49 -27.630 0.111 0.798 1.00 0.00 N ATOM 694 CD2 HIS A 49 -29.536 1.099 0.496 1.00 0.00 C ATOM 695 CE1 HIS A 49 -28.555 -0.820 0.867 1.00 0.00 C ATOM 696 NE2 HIS A 49 -29.719 -0.250 0.689 1.00 0.00 N ATOM 0 H HIS A 49 -29.203 3.204 -1.251 1.00 0.00 H new ATOM 0 HA HIS A 49 -28.681 3.988 1.409 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -26.973 2.514 -0.649 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -26.616 2.590 1.064 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -30.310 1.833 0.325 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -28.384 -1.872 1.040 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -30.619 -0.730 0.693 1.00 0.00 H new ATOM 704 N GLU A 50 -26.812 5.735 1.273 1.00 0.00 N ATOM 705 CA GLU A 50 -25.769 6.725 1.125 1.00 0.00 C ATOM 706 C GLU A 50 -24.480 6.019 0.755 1.00 0.00 C ATOM 707 O GLU A 50 -23.980 5.197 1.519 1.00 0.00 O ATOM 708 CB GLU A 50 -25.566 7.545 2.398 1.00 0.00 C ATOM 709 CG GLU A 50 -24.512 8.639 2.229 1.00 0.00 C ATOM 710 CD GLU A 50 -24.240 9.416 3.494 1.00 0.00 C ATOM 711 OE1 GLU A 50 -23.373 8.993 4.277 1.00 0.00 O ATOM 712 OE2 GLU A 50 -24.886 10.466 3.702 1.00 0.00 O ATOM 0 H GLU A 50 -27.210 5.653 2.209 1.00 0.00 H new ATOM 0 HA GLU A 50 -26.066 7.421 0.341 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -26.513 8.000 2.688 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -25.269 6.881 3.210 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -23.583 8.186 1.884 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -24.838 9.330 1.451 1.00 0.00 H new ATOM 719 N VAL A 51 -23.959 6.321 -0.409 1.00 0.00 N ATOM 720 CA VAL A 51 -22.750 5.686 -0.874 1.00 0.00 C ATOM 721 C VAL A 51 -21.565 6.581 -0.591 1.00 0.00 C ATOM 722 O VAL A 51 -21.517 7.722 -1.043 1.00 0.00 O ATOM 723 CB VAL A 51 -22.818 5.382 -2.391 1.00 0.00 C ATOM 724 CG1 VAL A 51 -21.545 4.701 -2.865 1.00 0.00 C ATOM 725 CG2 VAL A 51 -24.035 4.526 -2.717 1.00 0.00 C ATOM 0 H VAL A 51 -24.355 7.005 -1.054 1.00 0.00 H new ATOM 0 HA VAL A 51 -22.639 4.741 -0.343 1.00 0.00 H new ATOM 0 HB VAL A 51 -22.914 6.330 -2.920 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -21.617 4.498 -3.933 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -20.692 5.353 -2.676 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -21.412 3.763 -2.326 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -24.062 4.325 -3.788 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -23.973 3.584 -2.172 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -24.941 5.056 -2.424 1.00 0.00 H new ATOM 735 N ARG A 52 -20.623 6.078 0.176 1.00 0.00 N ATOM 736 CA ARG A 52 -19.450 6.846 0.507 1.00 0.00 C ATOM 737 C ARG A 52 -18.239 6.230 -0.155 1.00 0.00 C ATOM 738 O ARG A 52 -18.005 5.027 -0.042 1.00 0.00 O ATOM 739 CB ARG A 52 -19.252 6.911 2.018 1.00 0.00 C ATOM 740 CG ARG A 52 -18.276 7.987 2.480 1.00 0.00 C ATOM 741 CD ARG A 52 -18.807 9.385 2.170 1.00 0.00 C ATOM 742 NE ARG A 52 -18.325 9.907 0.883 1.00 0.00 N ATOM 743 CZ ARG A 52 -19.106 10.317 -0.129 1.00 0.00 C ATOM 744 NH1 ARG A 52 -20.425 10.163 -0.080 1.00 0.00 N ATOM 745 NH2 ARG A 52 -18.552 10.867 -1.200 1.00 0.00 N ATOM 0 H ARG A 52 -20.649 5.142 0.580 1.00 0.00 H new ATOM 0 HA ARG A 52 -19.582 7.864 0.141 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -20.218 7.087 2.491 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -18.897 5.942 2.368 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -18.104 7.890 3.552 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -17.314 7.844 1.989 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -19.897 9.361 2.161 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -18.510 10.066 2.967 1.00 0.00 H new ATOM 0 HE ARG A 52 -17.315 9.962 0.748 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -20.858 9.728 0.735 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -21.005 10.480 -0.857 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -17.539 10.976 -1.251 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -19.138 11.181 -1.973 1.00 0.00 H new ATOM 759 N ILE A 53 -17.476 7.044 -0.838 1.00 0.00 N ATOM 760 CA ILE A 53 -16.316 6.573 -1.532 1.00 0.00 C ATOM 761 C ILE A 53 -15.059 6.961 -0.795 1.00 0.00 C ATOM 762 O ILE A 53 -14.756 8.140 -0.620 1.00 0.00 O ATOM 763 CB ILE A 53 -16.266 7.102 -2.988 1.00 0.00 C ATOM 764 CG1 ILE A 53 -16.438 8.633 -3.022 1.00 0.00 C ATOM 765 CG2 ILE A 53 -17.324 6.413 -3.842 1.00 0.00 C ATOM 766 CD1 ILE A 53 -16.303 9.245 -4.400 1.00 0.00 C ATOM 0 H ILE A 53 -17.644 8.046 -0.926 1.00 0.00 H new ATOM 0 HA ILE A 53 -16.381 5.486 -1.572 1.00 0.00 H new ATOM 0 HB ILE A 53 -15.287 6.868 -3.405 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -17.419 8.886 -2.620 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -15.697 9.085 -2.362 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -17.275 6.796 -4.861 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -17.142 5.338 -3.849 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -18.312 6.611 -3.427 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -16.438 10.325 -4.333 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -15.313 9.027 -4.800 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -17.061 8.825 -5.061 1.00 0.00 H new ATOM 778 N THR A 54 -14.352 5.981 -0.328 1.00 0.00 N ATOM 779 CA THR A 54 -13.115 6.221 0.324 1.00 0.00 C ATOM 780 C THR A 54 -12.018 5.447 -0.389 1.00 0.00 C ATOM 781 O THR A 54 -11.794 4.257 -0.137 1.00 0.00 O ATOM 782 CB THR A 54 -13.189 5.803 1.804 1.00 0.00 C ATOM 783 OG1 THR A 54 -14.315 6.447 2.420 1.00 0.00 O ATOM 784 CG2 THR A 54 -11.918 6.198 2.549 1.00 0.00 C ATOM 0 H THR A 54 -14.619 4.998 -0.390 1.00 0.00 H new ATOM 0 HA THR A 54 -12.892 7.287 0.287 1.00 0.00 H new ATOM 0 HB THR A 54 -13.297 4.719 1.853 1.00 0.00 H new ATOM 0 HG1 THR A 54 -14.368 6.183 3.362 1.00 0.00 H new ATOM 0 HG21 THR A 54 -11.997 5.891 3.592 1.00 0.00 H new ATOM 0 HG22 THR A 54 -11.060 5.707 2.090 1.00 0.00 H new ATOM 0 HG23 THR A 54 -11.787 7.279 2.498 1.00 0.00 H new ATOM 792 N VAL A 55 -11.355 6.120 -1.297 1.00 0.00 N ATOM 793 CA VAL A 55 -10.276 5.514 -2.056 1.00 0.00 C ATOM 794 C VAL A 55 -8.978 6.309 -1.914 1.00 0.00 C ATOM 795 O VAL A 55 -8.734 7.266 -2.659 1.00 0.00 O ATOM 796 CB VAL A 55 -10.635 5.382 -3.564 1.00 0.00 C ATOM 797 CG1 VAL A 55 -9.525 4.670 -4.324 1.00 0.00 C ATOM 798 CG2 VAL A 55 -11.961 4.650 -3.747 1.00 0.00 C ATOM 0 H VAL A 55 -11.541 7.095 -1.533 1.00 0.00 H new ATOM 0 HA VAL A 55 -10.130 4.516 -1.642 1.00 0.00 H new ATOM 0 HB VAL A 55 -10.741 6.387 -3.972 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -9.798 4.589 -5.376 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -8.599 5.238 -4.232 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -9.382 3.672 -3.909 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -12.189 4.571 -4.810 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -11.888 3.651 -3.316 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -12.755 5.204 -3.246 1.00 0.00 H new