USER MOD reduce.3.24.130724 H: found=0, std=0, add=333, rem=0, adj=9 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 180:sc= 0 USER MOD Single : A 11 SER OG : rot 1:sc= 0.299 USER MOD Single : A 13 ASN : amide:sc= -1.52 K(o=-1.5,f=-9.2!) USER MOD Single : A 19 HIS : no HD1:sc= -0.0638 X(o=-0.064,f=-0.064) 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 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 CYS SG : rot -18:sc= 0.463 USER MOD Single : A 42 SER OG : rot 3:sc= 0.545 USER MOD Single : A 43 ASN : amide:sc= 0.00569 X(o=0.0057,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= -1.77 K(o=-1.8,f=-5.4!) USER MOD Single : A 54 THR OG1 : rot 180:sc= -0.166 USER MOD ----------------------------------------------------------------- ATOM 47 N ALA A 4 -5.773 -6.262 -5.987 1.00 0.00 N ATOM 48 CA ALA A 4 -6.722 -5.174 -6.069 1.00 0.00 C ATOM 49 C ALA A 4 -7.971 -5.555 -5.305 1.00 0.00 C ATOM 50 O ALA A 4 -8.942 -6.048 -5.873 1.00 0.00 O ATOM 51 CB ALA A 4 -7.052 -4.849 -7.520 1.00 0.00 C ATOM 0 HA ALA A 4 -6.285 -4.279 -5.626 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -7.768 -4.028 -7.555 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.141 -4.560 -8.044 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.484 -5.727 -8.000 1.00 0.00 H new ATOM 57 N TYR A 5 -7.916 -5.376 -4.005 1.00 0.00 N ATOM 58 CA TYR A 5 -9.002 -5.755 -3.133 1.00 0.00 C ATOM 59 C TYR A 5 -9.786 -4.548 -2.646 1.00 0.00 C ATOM 60 O TYR A 5 -9.219 -3.504 -2.312 1.00 0.00 O ATOM 61 CB TYR A 5 -8.472 -6.578 -1.942 1.00 0.00 C ATOM 62 CG TYR A 5 -9.504 -6.885 -0.876 1.00 0.00 C ATOM 63 CD1 TYR A 5 -10.587 -7.704 -1.147 1.00 0.00 C ATOM 64 CD2 TYR A 5 -9.381 -6.367 0.406 1.00 0.00 C ATOM 65 CE1 TYR A 5 -11.521 -7.996 -0.175 1.00 0.00 C ATOM 66 CE2 TYR A 5 -10.312 -6.655 1.384 1.00 0.00 C ATOM 67 CZ TYR A 5 -11.380 -7.469 1.089 1.00 0.00 C ATOM 68 OH TYR A 5 -12.312 -7.767 2.065 1.00 0.00 O ATOM 0 H TYR A 5 -7.117 -4.964 -3.523 1.00 0.00 H new ATOM 0 HA TYR A 5 -9.688 -6.374 -3.711 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -8.068 -7.518 -2.318 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -7.645 -6.036 -1.483 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -10.702 -8.121 -2.136 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -8.543 -5.728 0.642 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -12.360 -8.636 -0.405 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -10.202 -6.243 2.376 1.00 0.00 H new ATOM 0 HH TYR A 5 -12.066 -7.317 2.900 1.00 0.00 H new ATOM 78 N TYR A 6 -11.092 -4.688 -2.652 1.00 0.00 N ATOM 79 CA TYR A 6 -11.968 -3.682 -2.120 1.00 0.00 C ATOM 80 C TYR A 6 -12.681 -4.225 -0.907 1.00 0.00 C ATOM 81 O TYR A 6 -13.419 -5.207 -0.993 1.00 0.00 O ATOM 82 CB TYR A 6 -12.973 -3.207 -3.173 1.00 0.00 C ATOM 83 CG TYR A 6 -12.378 -2.268 -4.198 1.00 0.00 C ATOM 84 CD1 TYR A 6 -11.559 -2.737 -5.212 1.00 0.00 C ATOM 85 CD2 TYR A 6 -12.641 -0.906 -4.148 1.00 0.00 C ATOM 86 CE1 TYR A 6 -11.015 -1.880 -6.149 1.00 0.00 C ATOM 87 CE2 TYR A 6 -12.103 -0.039 -5.081 1.00 0.00 C ATOM 88 CZ TYR A 6 -11.289 -0.532 -6.079 1.00 0.00 C ATOM 89 OH TYR A 6 -10.751 0.326 -7.015 1.00 0.00 O ATOM 0 H TYR A 6 -11.573 -5.506 -3.028 1.00 0.00 H new ATOM 0 HA TYR A 6 -11.371 -2.818 -1.828 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -13.387 -4.075 -3.685 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -13.802 -2.707 -2.672 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -11.342 -3.793 -5.271 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -13.277 -0.517 -3.367 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -10.378 -2.265 -6.932 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -12.319 1.018 -5.029 1.00 0.00 H new ATOM 0 HH TYR A 6 -11.042 1.242 -6.825 1.00 0.00 H new ATOM 99 N ASP A 7 -12.442 -3.604 0.215 1.00 0.00 N ATOM 100 CA ASP A 7 -13.044 -4.011 1.467 1.00 0.00 C ATOM 101 C ASP A 7 -14.342 -3.255 1.656 1.00 0.00 C ATOM 102 O ASP A 7 -14.341 -2.060 1.908 1.00 0.00 O ATOM 103 CB ASP A 7 -12.058 -3.747 2.614 1.00 0.00 C ATOM 104 CG ASP A 7 -12.544 -4.170 3.992 1.00 0.00 C ATOM 105 OD1 ASP A 7 -13.463 -5.019 4.082 1.00 0.00 O ATOM 106 OD2 ASP A 7 -11.966 -3.678 5.004 1.00 0.00 O ATOM 0 H ASP A 7 -11.823 -2.797 0.293 1.00 0.00 H new ATOM 0 HA ASP A 7 -13.269 -5.078 1.459 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -11.126 -4.269 2.398 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -11.829 -2.682 2.638 1.00 0.00 H new ATOM 111 N ILE A 8 -15.445 -3.950 1.518 1.00 0.00 N ATOM 112 CA ILE A 8 -16.742 -3.315 1.574 1.00 0.00 C ATOM 113 C ILE A 8 -17.417 -3.505 2.914 1.00 0.00 C ATOM 114 O ILE A 8 -17.177 -4.489 3.622 1.00 0.00 O ATOM 115 CB ILE A 8 -17.677 -3.811 0.445 1.00 0.00 C ATOM 116 CG1 ILE A 8 -17.874 -5.330 0.531 1.00 0.00 C ATOM 117 CG2 ILE A 8 -17.126 -3.409 -0.917 1.00 0.00 C ATOM 118 CD1 ILE A 8 -18.888 -5.873 -0.454 1.00 0.00 C ATOM 0 H ILE A 8 -15.472 -4.958 1.366 1.00 0.00 H new ATOM 0 HA ILE A 8 -16.558 -2.250 1.432 1.00 0.00 H new ATOM 0 HB ILE A 8 -18.651 -3.339 0.571 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -16.916 -5.821 0.360 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -18.189 -5.589 1.542 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -17.795 -3.765 -1.700 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -17.049 -2.323 -0.972 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -16.139 -3.850 -1.055 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -18.972 -6.953 -0.332 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -19.858 -5.411 -0.270 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -18.565 -5.647 -1.470 1.00 0.00 H new ATOM 130 N VAL A 9 -18.246 -2.549 3.262 1.00 0.00 N ATOM 131 CA VAL A 9 -19.000 -2.588 4.498 1.00 0.00 C ATOM 132 C VAL A 9 -20.483 -2.636 4.181 1.00 0.00 C ATOM 133 O VAL A 9 -20.955 -1.928 3.288 1.00 0.00 O ATOM 134 CB VAL A 9 -18.682 -1.381 5.424 1.00 0.00 C ATOM 135 CG1 VAL A 9 -17.217 -1.395 5.829 1.00 0.00 C ATOM 136 CG2 VAL A 9 -19.033 -0.059 4.750 1.00 0.00 C ATOM 0 H VAL A 9 -18.419 -1.718 2.696 1.00 0.00 H new ATOM 0 HA VAL A 9 -18.706 -3.486 5.041 1.00 0.00 H new ATOM 0 HB VAL A 9 -19.296 -1.475 6.320 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -17.011 -0.543 6.477 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -16.996 -2.319 6.363 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -16.593 -1.332 4.938 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -18.799 0.766 5.423 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -18.455 0.046 3.832 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -20.097 -0.043 4.512 1.00 0.00 H new ATOM 146 N GLY A 10 -21.216 -3.462 4.903 1.00 0.00 N ATOM 147 CA GLY A 10 -22.607 -3.649 4.578 1.00 0.00 C ATOM 148 C GLY A 10 -23.546 -3.079 5.605 1.00 0.00 C ATOM 149 O GLY A 10 -23.592 -3.525 6.752 1.00 0.00 O ATOM 0 H GLY A 10 -20.877 -4.001 5.700 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -22.812 -3.185 3.613 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -22.806 -4.715 4.468 1.00 0.00 H new ATOM 153 N SER A 11 -24.277 -2.075 5.188 1.00 0.00 N ATOM 154 CA SER A 11 -25.283 -1.438 5.999 1.00 0.00 C ATOM 155 C SER A 11 -26.358 -0.870 5.084 1.00 0.00 C ATOM 156 O SER A 11 -26.080 0.013 4.279 1.00 0.00 O ATOM 157 CB SER A 11 -24.661 -0.331 6.854 1.00 0.00 C ATOM 158 OG SER A 11 -23.722 -0.864 7.780 1.00 0.00 O ATOM 0 H SER A 11 -24.187 -1.670 4.256 1.00 0.00 H new ATOM 0 HA SER A 11 -25.727 -2.168 6.675 1.00 0.00 H new ATOM 0 HB2 SER A 11 -24.168 0.396 6.209 1.00 0.00 H new ATOM 0 HB3 SER A 11 -25.445 0.201 7.393 1.00 0.00 H new ATOM 0 HG SER A 11 -23.662 -1.835 7.663 1.00 0.00 H new ATOM 164 N ASP A 12 -27.575 -1.383 5.199 1.00 0.00 N ATOM 165 CA ASP A 12 -28.681 -0.968 4.328 1.00 0.00 C ATOM 166 C ASP A 12 -29.210 0.439 4.651 1.00 0.00 C ATOM 167 O ASP A 12 -30.374 0.742 4.416 1.00 0.00 O ATOM 168 CB ASP A 12 -29.818 -2.006 4.346 1.00 0.00 C ATOM 169 CG ASP A 12 -30.595 -2.037 5.644 1.00 0.00 C ATOM 170 OD1 ASP A 12 -30.011 -2.412 6.679 1.00 0.00 O ATOM 171 OD2 ASP A 12 -31.807 -1.715 5.620 1.00 0.00 O ATOM 0 H ASP A 12 -27.828 -2.091 5.888 1.00 0.00 H new ATOM 0 HA ASP A 12 -28.274 -0.916 3.318 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -30.505 -1.793 3.527 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -29.398 -2.995 4.161 1.00 0.00 H new ATOM 176 N ASN A 13 -28.353 1.289 5.166 1.00 0.00 N ATOM 177 CA ASN A 13 -28.706 2.683 5.396 1.00 0.00 C ATOM 178 C ASN A 13 -27.578 3.583 4.925 1.00 0.00 C ATOM 179 O ASN A 13 -27.807 4.668 4.387 1.00 0.00 O ATOM 180 CB ASN A 13 -28.976 2.934 6.879 1.00 0.00 C ATOM 181 CG ASN A 13 -27.766 2.651 7.777 1.00 0.00 C ATOM 182 OD1 ASN A 13 -26.942 1.781 7.485 1.00 0.00 O ATOM 183 ND2 ASN A 13 -27.648 3.385 8.865 1.00 0.00 N ATOM 0 H ASN A 13 -27.400 1.045 5.437 1.00 0.00 H new ATOM 0 HA ASN A 13 -29.612 2.907 4.833 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -29.284 3.971 7.014 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -29.810 2.310 7.199 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -26.858 3.241 9.494 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -28.347 4.097 9.078 1.00 0.00 H new ATOM 190 N ARG A 14 -26.370 3.105 5.099 1.00 0.00 N ATOM 191 CA ARG A 14 -25.199 3.768 4.613 1.00 0.00 C ATOM 192 C ARG A 14 -24.253 2.724 4.125 1.00 0.00 C ATOM 193 O ARG A 14 -23.752 1.922 4.910 1.00 0.00 O ATOM 194 CB ARG A 14 -24.540 4.612 5.686 1.00 0.00 C ATOM 195 CG ARG A 14 -23.515 5.564 5.120 1.00 0.00 C ATOM 196 CD ARG A 14 -22.902 6.425 6.181 1.00 0.00 C ATOM 197 NE ARG A 14 -22.139 7.516 5.590 1.00 0.00 N ATOM 198 CZ ARG A 14 -21.306 8.313 6.243 1.00 0.00 C ATOM 199 NH1 ARG A 14 -21.044 8.110 7.532 1.00 0.00 N ATOM 200 NH2 ARG A 14 -20.730 9.314 5.598 1.00 0.00 N ATOM 0 H ARG A 14 -26.177 2.232 5.590 1.00 0.00 H new ATOM 0 HA ARG A 14 -25.479 4.447 3.808 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -25.304 5.179 6.218 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -24.061 3.959 6.416 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -22.732 4.996 4.617 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -23.985 6.196 4.367 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -23.684 6.829 6.823 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -22.251 5.821 6.813 1.00 0.00 H new ATOM 0 HE ARG A 14 -22.256 7.680 4.590 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -21.486 7.335 8.026 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -20.401 8.729 8.025 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -20.929 9.465 4.609 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -20.087 9.935 6.090 1.00 0.00 H new ATOM 214 N TRP A 15 -24.007 2.720 2.869 1.00 0.00 N ATOM 215 CA TRP A 15 -23.210 1.698 2.295 1.00 0.00 C ATOM 216 C TRP A 15 -21.896 2.282 1.805 1.00 0.00 C ATOM 217 O TRP A 15 -21.878 3.292 1.092 1.00 0.00 O ATOM 218 CB TRP A 15 -24.002 1.053 1.185 1.00 0.00 C ATOM 219 CG TRP A 15 -23.728 -0.410 1.040 1.00 0.00 C ATOM 220 CD1 TRP A 15 -22.539 -1.001 0.729 1.00 0.00 C ATOM 221 CD2 TRP A 15 -24.674 -1.473 1.201 1.00 0.00 C ATOM 222 NE1 TRP A 15 -22.687 -2.364 0.707 1.00 0.00 N ATOM 223 CE2 TRP A 15 -23.989 -2.678 0.987 1.00 0.00 C ATOM 224 CE3 TRP A 15 -26.037 -1.518 1.510 1.00 0.00 C ATOM 225 CZ2 TRP A 15 -24.615 -3.918 1.072 1.00 0.00 C ATOM 226 CZ3 TRP A 15 -26.659 -2.747 1.592 1.00 0.00 C ATOM 227 CH2 TRP A 15 -25.948 -3.932 1.376 1.00 0.00 C ATOM 0 H TRP A 15 -24.349 3.420 2.211 1.00 0.00 H new ATOM 0 HA TRP A 15 -22.959 0.934 3.031 1.00 0.00 H new ATOM 0 HB2 TRP A 15 -25.066 1.200 1.373 1.00 0.00 H new ATOM 0 HB3 TRP A 15 -23.772 1.554 0.245 1.00 0.00 H new ATOM 0 HD1 TRP A 15 -21.618 -0.474 0.530 1.00 0.00 H new ATOM 0 HE1 TRP A 15 -21.945 -3.036 0.513 1.00 0.00 H new ATOM 0 HE3 TRP A 15 -26.593 -0.608 1.681 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 -24.069 -4.834 0.904 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 -27.712 -2.795 1.827 1.00 0.00 H new ATOM 0 HH2 TRP A 15 -26.463 -4.878 1.451 1.00 0.00 H new ATOM 238 N GLY A 16 -20.795 1.653 2.187 1.00 0.00 N ATOM 239 CA GLY A 16 -19.504 2.210 1.873 1.00 0.00 C ATOM 240 C GLY A 16 -18.615 1.308 1.047 1.00 0.00 C ATOM 241 O GLY A 16 -18.504 0.103 1.310 1.00 0.00 O ATOM 0 H GLY A 16 -20.775 0.774 2.704 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -19.648 3.148 1.336 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -18.991 2.451 2.804 1.00 0.00 H new ATOM 245 N ILE A 17 -17.983 1.895 0.042 1.00 0.00 N ATOM 246 CA ILE A 17 -17.016 1.197 -0.775 1.00 0.00 C ATOM 247 C ILE A 17 -15.629 1.668 -0.368 1.00 0.00 C ATOM 248 O ILE A 17 -15.260 2.812 -0.607 1.00 0.00 O ATOM 249 CB ILE A 17 -17.221 1.479 -2.286 1.00 0.00 C ATOM 250 CG1 ILE A 17 -18.662 1.141 -2.719 1.00 0.00 C ATOM 251 CG2 ILE A 17 -16.209 0.696 -3.124 1.00 0.00 C ATOM 252 CD1 ILE A 17 -19.054 -0.314 -2.509 1.00 0.00 C ATOM 0 H ILE A 17 -18.130 2.868 -0.226 1.00 0.00 H new ATOM 0 HA ILE A 17 -17.138 0.125 -0.619 1.00 0.00 H new ATOM 0 HB ILE A 17 -17.057 2.543 -2.456 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -19.354 1.775 -2.164 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -18.779 1.388 -3.774 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -16.370 0.908 -4.181 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -15.198 0.993 -2.844 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -16.337 -0.372 -2.945 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -20.082 -0.465 -2.839 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -18.389 -0.957 -3.086 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -18.973 -0.564 -1.451 1.00 0.00 H new ATOM 264 N ARG A 18 -14.884 0.793 0.252 1.00 0.00 N ATOM 265 CA ARG A 18 -13.564 1.116 0.755 1.00 0.00 C ATOM 266 C ARG A 18 -12.482 0.380 -0.025 1.00 0.00 C ATOM 267 O ARG A 18 -12.451 -0.850 -0.062 1.00 0.00 O ATOM 268 CB ARG A 18 -13.513 0.732 2.233 1.00 0.00 C ATOM 269 CG ARG A 18 -12.125 0.569 2.834 1.00 0.00 C ATOM 270 CD ARG A 18 -12.224 -0.390 4.010 1.00 0.00 C ATOM 271 NE ARG A 18 -10.939 -0.772 4.630 1.00 0.00 N ATOM 272 CZ ARG A 18 -10.010 -1.569 4.060 1.00 0.00 C ATOM 273 NH1 ARG A 18 -9.908 -1.688 2.751 1.00 0.00 N ATOM 274 NH2 ARG A 18 -9.160 -2.224 4.817 1.00 0.00 N ATOM 0 H ARG A 18 -15.171 -0.170 0.426 1.00 0.00 H new ATOM 0 HA ARG A 18 -13.377 2.183 0.634 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -14.047 1.492 2.804 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -14.056 -0.204 2.363 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -11.431 0.184 2.087 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -11.738 1.534 3.162 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -12.855 0.064 4.774 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -12.730 -1.296 3.676 1.00 0.00 H new ATOM 0 HE ARG A 18 -10.738 -0.406 5.560 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -10.541 -1.170 2.141 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -9.196 -2.298 2.348 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -9.203 -2.130 5.832 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -8.457 -2.827 4.390 1.00 0.00 H new ATOM 288 N HIS A 19 -11.604 1.124 -0.656 1.00 0.00 N ATOM 289 CA HIS A 19 -10.483 0.524 -1.359 1.00 0.00 C ATOM 290 C HIS A 19 -9.424 0.139 -0.346 1.00 0.00 C ATOM 291 O HIS A 19 -9.151 0.897 0.577 1.00 0.00 O ATOM 292 CB HIS A 19 -9.908 1.492 -2.405 1.00 0.00 C ATOM 293 CG HIS A 19 -8.637 1.018 -3.061 1.00 0.00 C ATOM 294 ND1 HIS A 19 -7.431 1.683 -2.946 1.00 0.00 N ATOM 295 CD2 HIS A 19 -8.393 -0.056 -3.850 1.00 0.00 C ATOM 296 CE1 HIS A 19 -6.507 1.041 -3.633 1.00 0.00 C ATOM 297 NE2 HIS A 19 -7.066 -0.018 -4.192 1.00 0.00 N ATOM 0 H HIS A 19 -11.639 2.142 -0.700 1.00 0.00 H new ATOM 0 HA HIS A 19 -10.823 -0.365 -1.891 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -10.659 1.662 -3.177 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -9.719 2.453 -1.927 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -9.111 -0.804 -4.153 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -5.471 1.331 -3.723 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -6.587 -0.698 -4.783 1.00 0.00 H new ATOM 305 N ASP A 20 -8.848 -1.036 -0.501 1.00 0.00 N ATOM 306 CA ASP A 20 -7.852 -1.502 0.443 1.00 0.00 C ATOM 307 C ASP A 20 -6.505 -0.851 0.161 1.00 0.00 C ATOM 308 O ASP A 20 -5.710 -1.353 -0.627 1.00 0.00 O ATOM 309 CB ASP A 20 -7.750 -3.033 0.399 1.00 0.00 C ATOM 310 CG ASP A 20 -7.113 -3.623 1.638 1.00 0.00 C ATOM 311 OD1 ASP A 20 -6.140 -4.402 1.507 1.00 0.00 O ATOM 312 OD2 ASP A 20 -7.613 -3.335 2.749 1.00 0.00 O ATOM 0 H ASP A 20 -9.050 -1.681 -1.265 1.00 0.00 H new ATOM 0 HA ASP A 20 -8.159 -1.214 1.448 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -8.748 -3.454 0.276 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -7.170 -3.327 -0.475 1.00 0.00 H new ATOM 388 N TYR A 27 -7.763 -12.517 0.543 1.00 0.00 N ATOM 389 CA TYR A 27 -9.147 -12.598 0.153 1.00 0.00 C ATOM 390 C TYR A 27 -9.324 -13.829 -0.720 1.00 0.00 C ATOM 391 O TYR A 27 -8.349 -14.314 -1.303 1.00 0.00 O ATOM 392 CB TYR A 27 -9.604 -11.334 -0.570 1.00 0.00 C ATOM 393 CG TYR A 27 -11.107 -11.237 -0.704 1.00 0.00 C ATOM 394 CD1 TYR A 27 -11.928 -11.299 0.419 1.00 0.00 C ATOM 395 CD2 TYR A 27 -11.705 -11.075 -1.937 1.00 0.00 C ATOM 396 CE1 TYR A 27 -13.299 -11.202 0.307 1.00 0.00 C ATOM 397 CE2 TYR A 27 -13.075 -10.979 -2.060 1.00 0.00 C ATOM 398 CZ TYR A 27 -13.869 -11.042 -0.935 1.00 0.00 C ATOM 399 OH TYR A 27 -15.241 -10.943 -1.054 1.00 0.00 O ATOM 0 HA TYR A 27 -9.771 -12.683 1.043 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.236 -10.461 -0.030 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -9.154 -11.308 -1.563 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -11.483 -11.425 1.395 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -11.088 -11.022 -2.822 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -13.921 -11.251 1.188 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -13.524 -10.855 -3.034 1.00 0.00 H new ATOM 0 HH TYR A 27 -15.480 -10.833 -1.998 1.00 0.00 H new ATOM 409 N SER A 28 -10.542 -14.338 -0.817 1.00 0.00 N ATOM 410 CA SER A 28 -10.785 -15.574 -1.542 1.00 0.00 C ATOM 411 C SER A 28 -10.432 -15.447 -3.036 1.00 0.00 C ATOM 412 O SER A 28 -9.809 -16.349 -3.611 1.00 0.00 O ATOM 413 CB SER A 28 -12.250 -15.967 -1.390 1.00 0.00 C ATOM 414 OG SER A 28 -12.629 -15.973 -0.022 1.00 0.00 O ATOM 0 H SER A 28 -11.374 -13.916 -0.405 1.00 0.00 H new ATOM 0 HA SER A 28 -10.141 -16.344 -1.118 1.00 0.00 H new ATOM 0 HB2 SER A 28 -12.878 -15.269 -1.943 1.00 0.00 H new ATOM 0 HB3 SER A 28 -12.413 -16.954 -1.822 1.00 0.00 H new ATOM 0 HG SER A 28 -13.573 -16.226 0.055 1.00 0.00 H new ATOM 420 N SER A 29 -10.808 -14.323 -3.649 1.00 0.00 N ATOM 421 CA SER A 29 -10.512 -14.076 -5.056 1.00 0.00 C ATOM 422 C SER A 29 -10.765 -12.614 -5.418 1.00 0.00 C ATOM 423 O SER A 29 -11.540 -11.928 -4.745 1.00 0.00 O ATOM 424 CB SER A 29 -11.348 -15.002 -5.948 1.00 0.00 C ATOM 425 OG SER A 29 -12.732 -14.887 -5.654 1.00 0.00 O ATOM 0 H SER A 29 -11.319 -13.569 -3.189 1.00 0.00 H new ATOM 0 HA SER A 29 -9.456 -14.289 -5.224 1.00 0.00 H new ATOM 0 HB2 SER A 29 -11.175 -14.756 -6.996 1.00 0.00 H new ATOM 0 HB3 SER A 29 -11.028 -16.034 -5.806 1.00 0.00 H new ATOM 0 HG SER A 29 -13.241 -15.487 -6.238 1.00 0.00 H new ATOM 431 N LYS A 30 -10.122 -12.145 -6.477 1.00 0.00 N ATOM 432 CA LYS A 30 -10.280 -10.770 -6.931 1.00 0.00 C ATOM 433 C LYS A 30 -11.705 -10.500 -7.421 1.00 0.00 C ATOM 434 O LYS A 30 -12.280 -9.447 -7.131 1.00 0.00 O ATOM 435 CB LYS A 30 -9.280 -10.454 -8.033 1.00 0.00 C ATOM 436 CG LYS A 30 -9.315 -9.004 -8.462 1.00 0.00 C ATOM 437 CD LYS A 30 -8.265 -8.690 -9.504 1.00 0.00 C ATOM 438 CE LYS A 30 -8.546 -9.410 -10.808 1.00 0.00 C ATOM 439 NZ LYS A 30 -7.609 -9.001 -11.870 1.00 0.00 N ATOM 0 H LYS A 30 -9.481 -12.701 -7.042 1.00 0.00 H new ATOM 0 HA LYS A 30 -10.088 -10.119 -6.078 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -8.276 -10.701 -7.688 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -9.485 -11.088 -8.896 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -10.302 -8.769 -8.861 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -9.163 -8.366 -7.592 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.235 -7.615 -9.680 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -7.283 -8.980 -9.131 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -8.472 -10.486 -10.653 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -9.568 -9.203 -11.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -7.832 -9.514 -12.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -7.697 -7.978 -12.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -6.636 -9.222 -11.578 1.00 0.00 H new ATOM 453 N GLU A 31 -12.283 -11.459 -8.144 1.00 0.00 N ATOM 454 CA GLU A 31 -13.619 -11.288 -8.694 1.00 0.00 C ATOM 455 C GLU A 31 -14.639 -11.182 -7.589 1.00 0.00 C ATOM 456 O GLU A 31 -15.565 -10.428 -7.696 1.00 0.00 O ATOM 457 CB GLU A 31 -13.997 -12.431 -9.642 1.00 0.00 C ATOM 458 CG GLU A 31 -14.218 -13.764 -8.948 1.00 0.00 C ATOM 459 CD GLU A 31 -14.548 -14.878 -9.912 1.00 0.00 C ATOM 460 OE1 GLU A 31 -13.620 -15.405 -10.557 1.00 0.00 O ATOM 461 OE2 GLU A 31 -15.737 -15.240 -10.029 1.00 0.00 O ATOM 0 H GLU A 31 -11.847 -12.356 -8.359 1.00 0.00 H new ATOM 0 HA GLU A 31 -13.613 -10.362 -9.269 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -14.905 -12.158 -10.179 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -13.209 -12.547 -10.386 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -13.322 -14.029 -8.387 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -15.028 -13.663 -8.226 1.00 0.00 H new ATOM 468 N ALA A 32 -14.437 -11.928 -6.511 1.00 0.00 N ATOM 469 CA ALA A 32 -15.365 -11.906 -5.392 1.00 0.00 C ATOM 470 C ALA A 32 -15.454 -10.522 -4.794 1.00 0.00 C ATOM 471 O ALA A 32 -16.505 -10.122 -4.291 1.00 0.00 O ATOM 472 CB ALA A 32 -14.946 -12.895 -4.334 1.00 0.00 C ATOM 0 H ALA A 32 -13.641 -12.554 -6.389 1.00 0.00 H new ATOM 0 HA ALA A 32 -16.349 -12.187 -5.768 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -15.653 -12.863 -3.505 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -14.931 -13.898 -4.760 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -13.950 -12.640 -3.971 1.00 0.00 H new ATOM 478 N ALA A 33 -14.355 -9.790 -4.850 1.00 0.00 N ATOM 479 CA ALA A 33 -14.325 -8.448 -4.327 1.00 0.00 C ATOM 480 C ALA A 33 -15.134 -7.520 -5.212 1.00 0.00 C ATOM 481 O ALA A 33 -16.064 -6.883 -4.750 1.00 0.00 O ATOM 482 CB ALA A 33 -12.892 -7.952 -4.205 1.00 0.00 C ATOM 0 H ALA A 33 -13.474 -10.109 -5.254 1.00 0.00 H new ATOM 0 HA ALA A 33 -14.770 -8.456 -3.332 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -12.891 -6.937 -3.808 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -12.337 -8.605 -3.532 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -12.420 -7.958 -5.187 1.00 0.00 H new ATOM 488 N PHE A 34 -14.799 -7.485 -6.501 1.00 0.00 N ATOM 489 CA PHE A 34 -15.498 -6.617 -7.449 1.00 0.00 C ATOM 490 C PHE A 34 -16.949 -7.015 -7.618 1.00 0.00 C ATOM 491 O PHE A 34 -17.835 -6.162 -7.652 1.00 0.00 O ATOM 492 CB PHE A 34 -14.796 -6.604 -8.800 1.00 0.00 C ATOM 493 CG PHE A 34 -13.458 -5.968 -8.742 1.00 0.00 C ATOM 494 CD1 PHE A 34 -12.314 -6.734 -8.848 1.00 0.00 C ATOM 495 CD2 PHE A 34 -13.338 -4.603 -8.558 1.00 0.00 C ATOM 496 CE1 PHE A 34 -11.070 -6.155 -8.774 1.00 0.00 C ATOM 497 CE2 PHE A 34 -12.088 -4.016 -8.486 1.00 0.00 C ATOM 498 CZ PHE A 34 -10.952 -4.802 -8.595 1.00 0.00 C ATOM 0 H PHE A 34 -14.052 -8.045 -6.912 1.00 0.00 H new ATOM 0 HA PHE A 34 -15.475 -5.610 -7.032 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -14.692 -7.627 -9.161 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -15.416 -6.072 -9.522 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -12.398 -7.801 -8.991 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -14.224 -3.992 -8.470 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -10.184 -6.767 -8.857 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -11.997 -2.949 -8.345 1.00 0.00 H new ATOM 0 HZ PHE A 34 -9.974 -4.348 -8.539 1.00 0.00 H new ATOM 508 N GLU A 35 -17.186 -8.307 -7.721 1.00 0.00 N ATOM 509 CA GLU A 35 -18.516 -8.841 -7.900 1.00 0.00 C ATOM 510 C GLU A 35 -19.428 -8.413 -6.767 1.00 0.00 C ATOM 511 O GLU A 35 -20.484 -7.832 -6.992 1.00 0.00 O ATOM 512 CB GLU A 35 -18.468 -10.362 -7.974 1.00 0.00 C ATOM 513 CG GLU A 35 -19.823 -11.001 -8.162 1.00 0.00 C ATOM 514 CD GLU A 35 -19.741 -12.503 -8.268 1.00 0.00 C ATOM 515 OE1 GLU A 35 -19.078 -13.002 -9.203 1.00 0.00 O ATOM 516 OE2 GLU A 35 -20.337 -13.199 -7.422 1.00 0.00 O ATOM 0 H GLU A 35 -16.456 -9.018 -7.682 1.00 0.00 H new ATOM 0 HA GLU A 35 -18.915 -8.447 -8.835 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -17.819 -10.657 -8.798 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -18.017 -10.748 -7.060 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -20.467 -10.733 -7.324 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -20.288 -10.601 -9.063 1.00 0.00 H new ATOM 523 N ALA A 36 -19.009 -8.689 -5.548 1.00 0.00 N ATOM 524 CA ALA A 36 -19.803 -8.331 -4.392 1.00 0.00 C ATOM 525 C ALA A 36 -19.875 -6.825 -4.210 1.00 0.00 C ATOM 526 O ALA A 36 -20.923 -6.290 -3.886 1.00 0.00 O ATOM 527 CB ALA A 36 -19.268 -8.986 -3.142 1.00 0.00 C ATOM 0 H ALA A 36 -18.128 -9.157 -5.334 1.00 0.00 H new ATOM 0 HA ALA A 36 -20.814 -8.698 -4.569 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -19.883 -8.700 -2.289 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -19.293 -10.069 -3.260 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -18.241 -8.663 -2.973 1.00 0.00 H new ATOM 533 N ALA A 37 -18.755 -6.144 -4.424 1.00 0.00 N ATOM 534 CA ALA A 37 -18.695 -4.700 -4.257 1.00 0.00 C ATOM 535 C ALA A 37 -19.654 -3.975 -5.195 1.00 0.00 C ATOM 536 O ALA A 37 -20.412 -3.103 -4.759 1.00 0.00 O ATOM 537 CB ALA A 37 -17.273 -4.192 -4.427 1.00 0.00 C ATOM 0 H ALA A 37 -17.875 -6.571 -4.714 1.00 0.00 H new ATOM 0 HA ALA A 37 -19.016 -4.479 -3.239 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -17.255 -3.110 -4.297 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -16.629 -4.657 -3.681 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -16.913 -4.444 -5.425 1.00 0.00 H new ATOM 543 N CYS A 38 -19.643 -4.338 -6.479 1.00 0.00 N ATOM 544 CA CYS A 38 -20.553 -3.712 -7.428 1.00 0.00 C ATOM 545 C CYS A 38 -22.005 -4.084 -7.102 1.00 0.00 C ATOM 546 O CYS A 38 -22.913 -3.258 -7.217 1.00 0.00 O ATOM 547 CB CYS A 38 -20.216 -4.078 -8.880 1.00 0.00 C ATOM 548 SG CYS A 38 -20.303 -5.840 -9.262 1.00 0.00 S ATOM 0 H CYS A 38 -19.027 -5.047 -6.876 1.00 0.00 H new ATOM 0 HA CYS A 38 -20.432 -2.633 -7.331 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -20.898 -3.544 -9.541 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -19.211 -3.722 -9.105 1.00 0.00 H new ATOM 0 HG CYS A 38 -20.267 -6.526 -8.158 1.00 0.00 H new ATOM 554 N ALA A 39 -22.212 -5.341 -6.681 1.00 0.00 N ATOM 555 CA ALA A 39 -23.539 -5.820 -6.308 1.00 0.00 C ATOM 556 C ALA A 39 -24.067 -5.033 -5.121 1.00 0.00 C ATOM 557 O ALA A 39 -25.233 -4.645 -5.080 1.00 0.00 O ATOM 558 CB ALA A 39 -23.497 -7.307 -5.981 1.00 0.00 C ATOM 0 H ALA A 39 -21.474 -6.039 -6.593 1.00 0.00 H new ATOM 0 HA ALA A 39 -24.211 -5.672 -7.153 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -24.495 -7.647 -5.705 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -23.153 -7.862 -6.854 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -22.813 -7.478 -5.150 1.00 0.00 H new ATOM 564 N ALA A 40 -23.198 -4.804 -4.161 1.00 0.00 N ATOM 565 CA ALA A 40 -23.534 -4.024 -2.984 1.00 0.00 C ATOM 566 C ALA A 40 -23.852 -2.576 -3.349 1.00 0.00 C ATOM 567 O ALA A 40 -24.824 -2.005 -2.863 1.00 0.00 O ATOM 568 CB ALA A 40 -22.397 -4.081 -1.983 1.00 0.00 C ATOM 0 H ALA A 40 -22.239 -5.152 -4.172 1.00 0.00 H new ATOM 0 HA ALA A 40 -24.428 -4.456 -2.534 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -22.657 -3.493 -1.103 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -22.222 -5.116 -1.689 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -21.493 -3.675 -2.436 1.00 0.00 H new ATOM 574 N ALA A 41 -23.034 -1.993 -4.223 1.00 0.00 N ATOM 575 CA ALA A 41 -23.223 -0.609 -4.647 1.00 0.00 C ATOM 576 C ALA A 41 -24.513 -0.436 -5.415 1.00 0.00 C ATOM 577 O ALA A 41 -25.233 0.543 -5.208 1.00 0.00 O ATOM 578 CB ALA A 41 -22.038 -0.132 -5.472 1.00 0.00 C ATOM 0 H ALA A 41 -22.234 -2.459 -4.651 1.00 0.00 H new ATOM 0 HA ALA A 41 -23.288 0.005 -3.749 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -22.200 0.902 -5.777 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -21.129 -0.196 -4.874 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -21.934 -0.760 -6.357 1.00 0.00 H new ATOM 584 N SER A 42 -24.810 -1.377 -6.298 1.00 0.00 N ATOM 585 CA SER A 42 -26.040 -1.313 -7.045 1.00 0.00 C ATOM 586 C SER A 42 -27.246 -1.439 -6.111 1.00 0.00 C ATOM 587 O SER A 42 -28.222 -0.712 -6.245 1.00 0.00 O ATOM 588 CB SER A 42 -26.076 -2.370 -8.150 1.00 0.00 C ATOM 589 OG SER A 42 -25.745 -3.653 -7.648 1.00 0.00 O ATOM 0 H SER A 42 -24.219 -2.182 -6.508 1.00 0.00 H new ATOM 0 HA SER A 42 -26.091 -0.338 -7.530 1.00 0.00 H new ATOM 0 HB2 SER A 42 -27.070 -2.398 -8.597 1.00 0.00 H new ATOM 0 HB3 SER A 42 -25.378 -2.096 -8.941 1.00 0.00 H new ATOM 0 HG SER A 42 -25.608 -3.600 -6.679 1.00 0.00 H new ATOM 595 N ASN A 43 -27.149 -2.345 -5.138 1.00 0.00 N ATOM 596 CA ASN A 43 -28.215 -2.533 -4.150 1.00 0.00 C ATOM 597 C ASN A 43 -28.428 -1.249 -3.355 1.00 0.00 C ATOM 598 O ASN A 43 -29.570 -0.815 -3.138 1.00 0.00 O ATOM 599 CB ASN A 43 -27.853 -3.690 -3.193 1.00 0.00 C ATOM 600 CG ASN A 43 -28.874 -3.899 -2.077 1.00 0.00 C ATOM 601 OD1 ASN A 43 -30.071 -3.650 -2.250 1.00 0.00 O ATOM 602 ND2 ASN A 43 -28.405 -4.360 -0.926 1.00 0.00 N ATOM 0 H ASN A 43 -26.345 -2.960 -5.012 1.00 0.00 H new ATOM 0 HA ASN A 43 -29.138 -2.781 -4.674 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -27.761 -4.611 -3.768 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -26.877 -3.492 -2.750 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -29.040 -4.521 -0.144 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -27.409 -4.554 -0.822 1.00 0.00 H new ATOM 609 N ALA A 44 -27.326 -0.640 -2.945 1.00 0.00 N ATOM 610 CA ALA A 44 -27.355 0.579 -2.160 1.00 0.00 C ATOM 611 C ALA A 44 -27.981 1.745 -2.924 1.00 0.00 C ATOM 612 O ALA A 44 -28.889 2.413 -2.421 1.00 0.00 O ATOM 613 CB ALA A 44 -25.952 0.940 -1.709 1.00 0.00 C ATOM 0 H ALA A 44 -26.386 -0.980 -3.149 1.00 0.00 H new ATOM 0 HA ALA A 44 -27.982 0.391 -1.288 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -25.984 1.857 -1.120 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -25.546 0.132 -1.101 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -25.317 1.091 -2.582 1.00 0.00 H new ATOM 619 N ILE A 45 -27.514 1.973 -4.153 1.00 0.00 N ATOM 620 CA ILE A 45 -27.987 3.105 -4.950 1.00 0.00 C ATOM 621 C ILE A 45 -29.455 2.947 -5.331 1.00 0.00 C ATOM 622 O ILE A 45 -30.199 3.928 -5.385 1.00 0.00 O ATOM 623 CB ILE A 45 -27.120 3.348 -6.224 1.00 0.00 C ATOM 624 CG1 ILE A 45 -27.488 4.692 -6.869 1.00 0.00 C ATOM 625 CG2 ILE A 45 -27.287 2.210 -7.224 1.00 0.00 C ATOM 626 CD1 ILE A 45 -26.559 5.108 -7.990 1.00 0.00 C ATOM 0 H ILE A 45 -26.814 1.393 -4.615 1.00 0.00 H new ATOM 0 HA ILE A 45 -27.885 3.984 -4.314 1.00 0.00 H new ATOM 0 HB ILE A 45 -26.073 3.379 -5.924 1.00 0.00 H new ATOM 0 HG12 ILE A 45 -28.505 4.632 -7.256 1.00 0.00 H new ATOM 0 HG13 ILE A 45 -27.485 5.466 -6.101 1.00 0.00 H new ATOM 0 HG21 ILE A 45 -26.672 2.405 -8.103 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -26.976 1.272 -6.763 1.00 0.00 H new ATOM 0 HG23 ILE A 45 -28.333 2.138 -7.522 1.00 0.00 H new ATOM 0 HD11 ILE A 45 -26.884 6.066 -8.395 1.00 0.00 H new ATOM 0 HD12 ILE A 45 -25.544 5.202 -7.605 1.00 0.00 H new ATOM 0 HD13 ILE A 45 -26.580 4.355 -8.778 1.00 0.00 H new ATOM 638 N LYS A 46 -29.873 1.711 -5.573 1.00 0.00 N ATOM 639 CA LYS A 46 -31.261 1.442 -5.948 1.00 0.00 C ATOM 640 C LYS A 46 -32.231 1.870 -4.851 1.00 0.00 C ATOM 641 O LYS A 46 -33.302 2.402 -5.136 1.00 0.00 O ATOM 642 CB LYS A 46 -31.480 -0.036 -6.276 1.00 0.00 C ATOM 643 CG LYS A 46 -30.833 -0.492 -7.572 1.00 0.00 C ATOM 644 CD LYS A 46 -31.009 -1.985 -7.793 1.00 0.00 C ATOM 645 CE LYS A 46 -32.464 -2.351 -8.039 1.00 0.00 C ATOM 646 NZ LYS A 46 -32.632 -3.798 -8.323 1.00 0.00 N ATOM 0 H LYS A 46 -29.279 0.884 -5.518 1.00 0.00 H new ATOM 0 HA LYS A 46 -31.461 2.032 -6.843 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -31.089 -0.639 -5.457 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -32.551 -0.229 -6.331 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -31.270 0.054 -8.408 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -29.770 -0.250 -7.553 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -30.406 -2.300 -8.644 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -30.640 -2.527 -6.923 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -33.058 -2.081 -7.166 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -32.847 -1.770 -8.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -33.638 -4.005 -8.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -32.086 -4.051 -9.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -32.290 -4.353 -7.513 1.00 0.00 H new ATOM 660 N PHE A 47 -31.859 1.634 -3.604 1.00 0.00 N ATOM 661 CA PHE A 47 -32.729 1.957 -2.487 1.00 0.00 C ATOM 662 C PHE A 47 -32.495 3.387 -1.982 1.00 0.00 C ATOM 663 O PHE A 47 -33.141 3.833 -1.037 1.00 0.00 O ATOM 664 CB PHE A 47 -32.532 0.953 -1.359 1.00 0.00 C ATOM 665 CG PHE A 47 -33.797 0.671 -0.580 1.00 0.00 C ATOM 666 CD1 PHE A 47 -34.691 -0.289 -1.025 1.00 0.00 C ATOM 667 CD2 PHE A 47 -34.094 1.364 0.586 1.00 0.00 C ATOM 668 CE1 PHE A 47 -35.852 -0.554 -0.329 1.00 0.00 C ATOM 669 CE2 PHE A 47 -35.258 1.100 1.287 1.00 0.00 C ATOM 670 CZ PHE A 47 -36.135 0.138 0.827 1.00 0.00 C ATOM 0 H PHE A 47 -30.964 1.222 -3.341 1.00 0.00 H new ATOM 0 HA PHE A 47 -33.759 1.898 -2.839 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -32.154 0.019 -1.775 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -31.770 1.329 -0.677 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -34.476 -0.838 -1.930 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -33.410 2.117 0.950 1.00 0.00 H new ATOM 0 HE1 PHE A 47 -36.539 -1.304 -0.691 1.00 0.00 H new ATOM 0 HE2 PHE A 47 -35.480 1.646 2.192 1.00 0.00 H new ATOM 0 HZ PHE A 47 -37.043 -0.072 1.374 1.00 0.00 H new ATOM 680 N GLY A 48 -31.566 4.093 -2.604 1.00 0.00 N ATOM 681 CA GLY A 48 -31.276 5.460 -2.188 1.00 0.00 C ATOM 682 C GLY A 48 -30.444 5.513 -0.944 1.00 0.00 C ATOM 683 O GLY A 48 -30.401 6.539 -0.258 1.00 0.00 O ATOM 0 H GLY A 48 -31.007 3.752 -3.386 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -30.755 5.979 -2.993 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -32.212 5.992 -2.019 1.00 0.00 H new ATOM 687 N HIS A 49 -29.777 4.417 -0.648 1.00 0.00 N ATOM 688 CA HIS A 49 -28.909 4.348 0.504 1.00 0.00 C ATOM 689 C HIS A 49 -27.752 5.286 0.303 1.00 0.00 C ATOM 690 O HIS A 49 -27.314 5.495 -0.825 1.00 0.00 O ATOM 691 CB HIS A 49 -28.389 2.927 0.711 1.00 0.00 C ATOM 692 CG HIS A 49 -29.448 1.937 1.065 1.00 0.00 C ATOM 693 ND1 HIS A 49 -29.352 0.595 0.770 1.00 0.00 N ATOM 694 CD2 HIS A 49 -30.624 2.090 1.712 1.00 0.00 C ATOM 695 CE1 HIS A 49 -30.422 -0.029 1.216 1.00 0.00 C ATOM 696 NE2 HIS A 49 -31.212 0.855 1.792 1.00 0.00 N ATOM 0 H HIS A 49 -29.822 3.557 -1.195 1.00 0.00 H new ATOM 0 HA HIS A 49 -29.476 4.636 1.390 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -27.889 2.598 -0.200 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -27.638 2.938 1.501 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -31.027 3.016 2.096 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -30.619 -1.087 1.125 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -32.113 0.653 2.226 1.00 0.00 H new ATOM 704 N GLU A 50 -27.296 5.886 1.371 1.00 0.00 N ATOM 705 CA GLU A 50 -26.149 6.765 1.309 1.00 0.00 C ATOM 706 C GLU A 50 -24.948 5.955 0.821 1.00 0.00 C ATOM 707 O GLU A 50 -24.436 5.095 1.539 1.00 0.00 O ATOM 708 CB GLU A 50 -25.910 7.352 2.699 1.00 0.00 C ATOM 709 CG GLU A 50 -25.091 8.654 2.754 1.00 0.00 C ATOM 710 CD GLU A 50 -23.656 8.516 2.300 1.00 0.00 C ATOM 711 OE1 GLU A 50 -22.814 8.036 3.089 1.00 0.00 O ATOM 712 OE2 GLU A 50 -23.364 8.926 1.171 1.00 0.00 O ATOM 0 H GLU A 50 -27.701 5.784 2.301 1.00 0.00 H new ATOM 0 HA GLU A 50 -26.312 7.590 0.615 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -26.878 7.536 3.164 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -25.402 6.602 3.305 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -25.583 9.404 2.135 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -25.100 9.030 3.777 1.00 0.00 H new ATOM 719 N VAL A 51 -24.538 6.204 -0.413 1.00 0.00 N ATOM 720 CA VAL A 51 -23.455 5.453 -1.021 1.00 0.00 C ATOM 721 C VAL A 51 -22.175 6.240 -0.963 1.00 0.00 C ATOM 722 O VAL A 51 -22.000 7.237 -1.684 1.00 0.00 O ATOM 723 CB VAL A 51 -23.754 5.100 -2.501 1.00 0.00 C ATOM 724 CG1 VAL A 51 -22.616 4.282 -3.106 1.00 0.00 C ATOM 725 CG2 VAL A 51 -25.068 4.356 -2.626 1.00 0.00 C ATOM 0 H VAL A 51 -24.942 6.923 -1.013 1.00 0.00 H new ATOM 0 HA VAL A 51 -23.355 4.527 -0.455 1.00 0.00 H new ATOM 0 HB VAL A 51 -23.837 6.034 -3.057 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -22.849 4.047 -4.144 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -21.691 4.858 -3.063 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -22.494 3.357 -2.543 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -25.254 4.120 -3.674 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -25.019 3.432 -2.049 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -25.877 4.980 -2.245 1.00 0.00 H new ATOM 735 N ARG A 52 -21.278 5.808 -0.130 1.00 0.00 N ATOM 736 CA ARG A 52 -20.034 6.482 -0.008 1.00 0.00 C ATOM 737 C ARG A 52 -18.913 5.641 -0.563 1.00 0.00 C ATOM 738 O ARG A 52 -18.655 4.535 -0.098 1.00 0.00 O ATOM 739 CB ARG A 52 -19.762 6.871 1.439 1.00 0.00 C ATOM 740 CG ARG A 52 -18.556 7.774 1.601 1.00 0.00 C ATOM 741 CD ARG A 52 -18.627 8.963 0.648 1.00 0.00 C ATOM 742 NE ARG A 52 -19.901 9.672 0.726 1.00 0.00 N ATOM 743 CZ ARG A 52 -20.655 10.007 -0.349 1.00 0.00 C ATOM 744 NH1 ARG A 52 -20.338 9.563 -1.563 1.00 0.00 N ATOM 745 NH2 ARG A 52 -21.749 10.730 -0.195 1.00 0.00 N ATOM 0 H ARG A 52 -21.389 4.992 0.472 1.00 0.00 H new ATOM 0 HA ARG A 52 -20.089 7.400 -0.594 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -20.640 7.374 1.844 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -19.612 5.967 2.029 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -18.501 8.131 2.629 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -17.645 7.206 1.412 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -17.816 9.655 0.876 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -18.471 8.615 -0.373 1.00 0.00 H new ATOM 0 HE ARG A 52 -20.246 9.932 1.650 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -19.521 8.965 -1.690 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -20.912 9.821 -2.366 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -22.029 11.039 0.736 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -22.314 10.980 -1.007 1.00 0.00 H new ATOM 759 N ILE A 53 -18.252 6.168 -1.563 1.00 0.00 N ATOM 760 CA ILE A 53 -17.158 5.492 -2.173 1.00 0.00 C ATOM 761 C ILE A 53 -15.901 6.176 -1.737 1.00 0.00 C ATOM 762 O ILE A 53 -15.642 7.325 -2.108 1.00 0.00 O ATOM 763 CB ILE A 53 -17.267 5.528 -3.711 1.00 0.00 C ATOM 764 CG1 ILE A 53 -18.589 4.899 -4.154 1.00 0.00 C ATOM 765 CG2 ILE A 53 -16.086 4.796 -4.351 1.00 0.00 C ATOM 766 CD1 ILE A 53 -18.896 5.087 -5.619 1.00 0.00 C ATOM 0 H ILE A 53 -18.465 7.079 -1.970 1.00 0.00 H new ATOM 0 HA ILE A 53 -17.159 4.445 -1.869 1.00 0.00 H new ATOM 0 HB ILE A 53 -17.242 6.567 -4.040 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -18.565 3.832 -3.932 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -19.400 5.328 -3.565 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -16.180 4.832 -5.436 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -15.155 5.277 -4.052 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -16.080 3.757 -4.022 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -19.849 4.613 -5.855 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -18.955 6.152 -5.845 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -18.107 4.632 -6.217 1.00 0.00 H new ATOM 778 N THR A 54 -15.141 5.500 -0.943 1.00 0.00 N ATOM 779 CA THR A 54 -13.954 6.060 -0.410 1.00 0.00 C ATOM 780 C THR A 54 -12.757 5.250 -0.897 1.00 0.00 C ATOM 781 O THR A 54 -12.456 4.165 -0.377 1.00 0.00 O ATOM 782 CB THR A 54 -14.016 6.068 1.129 1.00 0.00 C ATOM 783 OG1 THR A 54 -15.366 6.345 1.553 1.00 0.00 O ATOM 784 CG2 THR A 54 -13.113 7.143 1.695 1.00 0.00 C ATOM 0 H THR A 54 -15.329 4.542 -0.647 1.00 0.00 H new ATOM 0 HA THR A 54 -13.850 7.090 -0.750 1.00 0.00 H new ATOM 0 HB THR A 54 -13.690 5.092 1.489 1.00 0.00 H new ATOM 0 HG1 THR A 54 -15.407 6.349 2.532 1.00 0.00 H new ATOM 0 HG21 THR A 54 -13.172 7.132 2.783 1.00 0.00 H new ATOM 0 HG22 THR A 54 -12.085 6.955 1.385 1.00 0.00 H new ATOM 0 HG23 THR A 54 -13.431 8.118 1.325 1.00 0.00 H new ATOM 792 N VAL A 55 -12.109 5.759 -1.925 1.00 0.00 N ATOM 793 CA VAL A 55 -10.974 5.083 -2.526 1.00 0.00 C ATOM 794 C VAL A 55 -9.639 5.830 -2.282 1.00 0.00 C ATOM 795 O VAL A 55 -9.235 6.695 -3.063 1.00 0.00 O ATOM 796 CB VAL A 55 -11.213 4.830 -4.053 1.00 0.00 C ATOM 797 CG1 VAL A 55 -11.647 6.106 -4.769 1.00 0.00 C ATOM 798 CG2 VAL A 55 -9.978 4.229 -4.721 1.00 0.00 C ATOM 0 H VAL A 55 -12.351 6.646 -2.366 1.00 0.00 H new ATOM 0 HA VAL A 55 -10.884 4.116 -2.030 1.00 0.00 H new ATOM 0 HB VAL A 55 -12.024 4.106 -4.135 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -11.804 5.894 -5.827 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -12.575 6.472 -4.330 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -10.872 6.865 -4.662 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -10.180 4.067 -5.780 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -9.136 4.913 -4.613 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -9.735 3.277 -4.248 1.00 0.00 H new