USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 470 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 8 TYR OH : rot -92:sc= 1.15 USER MOD Set 1.2: A 76 TYR OH : rot 165:sc= -0.594 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.0126 K(o=-0.013,f=-2.3!) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -165:sc= -0.0102 (180deg=-0.234) USER MOD Single : A 25 HIS : no HE2:sc= -3.07 K(o=-3.1,f=-7.5!) USER MOD Single : A 31 THR OG1 : rot 154:sc=-0.00592 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 49 LYS NZ :NH3+ 158:sc=-0.00742 (180deg=-0.274) USER MOD Single : A 57 ASN :FLIP amide:sc= 0 F(o=-1.9,f=0) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -0.435 K(o=-0.44,f=-5.7!) USER MOD Single : A 62 THR OG1 : rot -140:sc= -0.0065 USER MOD Single : A 63 THR OG1 : rot 180:sc= -0.0136 USER MOD Single : A 72 THR OG1 : rot 180:sc= 0 USER MOD Single : A 73 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 81 N TYR A 6 5.446 -5.313 -14.097 1.00 0.00 N ATOM 82 CA TYR A 6 4.154 -4.940 -14.767 1.00 0.00 C ATOM 83 C TYR A 6 3.751 -3.537 -14.305 1.00 0.00 C ATOM 84 O TYR A 6 4.143 -3.110 -13.233 1.00 0.00 O ATOM 85 CB TYR A 6 3.027 -5.949 -14.385 1.00 0.00 C ATOM 86 CG TYR A 6 3.511 -7.190 -13.609 1.00 0.00 C ATOM 87 CD1 TYR A 6 4.214 -8.198 -14.248 1.00 0.00 C ATOM 88 CD2 TYR A 6 3.242 -7.322 -12.258 1.00 0.00 C ATOM 89 CE1 TYR A 6 4.637 -9.308 -13.548 1.00 0.00 C ATOM 90 CE2 TYR A 6 3.664 -8.431 -11.561 1.00 0.00 C ATOM 91 CZ TYR A 6 4.364 -9.430 -12.200 1.00 0.00 C ATOM 92 OH TYR A 6 4.779 -10.540 -11.492 1.00 0.00 O ATOM 0 HA TYR A 6 4.291 -4.963 -15.848 1.00 0.00 H new ATOM 0 HB2 TYR A 6 2.281 -5.429 -13.784 1.00 0.00 H new ATOM 0 HB3 TYR A 6 2.529 -6.279 -15.297 1.00 0.00 H new ATOM 0 HD1 TYR A 6 4.432 -8.114 -15.302 1.00 0.00 H new ATOM 0 HD2 TYR A 6 2.694 -6.546 -11.745 1.00 0.00 H new ATOM 0 HE1 TYR A 6 5.185 -10.087 -14.057 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.445 -8.518 -10.507 1.00 0.00 H new ATOM 0 HH TYR A 6 4.500 -10.454 -10.556 1.00 0.00 H new ATOM 102 N GLN A 7 2.980 -2.863 -15.124 1.00 0.00 N ATOM 103 CA GLN A 7 2.721 -1.410 -14.893 1.00 0.00 C ATOM 104 C GLN A 7 1.240 -1.075 -15.108 1.00 0.00 C ATOM 105 O GLN A 7 0.495 -1.819 -15.721 1.00 0.00 O ATOM 106 CB GLN A 7 3.605 -0.586 -15.866 1.00 0.00 C ATOM 107 CG GLN A 7 5.062 -0.581 -15.351 1.00 0.00 C ATOM 108 CD GLN A 7 5.995 0.030 -16.402 1.00 0.00 C ATOM 109 OE1 GLN A 7 6.176 1.228 -16.475 1.00 0.00 O ATOM 110 NE2 GLN A 7 6.612 -0.765 -17.234 1.00 0.00 N ATOM 0 H GLN A 7 2.519 -3.259 -15.943 1.00 0.00 H new ATOM 0 HA GLN A 7 2.970 -1.160 -13.862 1.00 0.00 H new ATOM 0 HB2 GLN A 7 3.562 -1.015 -16.867 1.00 0.00 H new ATOM 0 HB3 GLN A 7 3.230 0.435 -15.941 1.00 0.00 H new ATOM 0 HG2 GLN A 7 5.125 -0.012 -14.424 1.00 0.00 H new ATOM 0 HG3 GLN A 7 5.378 -1.599 -15.122 1.00 0.00 H new ATOM 0 HE21 GLN A 7 6.466 -1.773 -17.180 1.00 0.00 H new ATOM 0 HE22 GLN A 7 7.240 -0.378 -17.938 1.00 0.00 H new ATOM 119 N TYR A 8 0.878 0.062 -14.574 1.00 0.00 N ATOM 120 CA TYR A 8 -0.520 0.579 -14.667 1.00 0.00 C ATOM 121 C TYR A 8 -0.440 2.020 -15.163 1.00 0.00 C ATOM 122 O TYR A 8 0.631 2.588 -15.239 1.00 0.00 O ATOM 123 CB TYR A 8 -1.197 0.567 -13.282 1.00 0.00 C ATOM 124 CG TYR A 8 -1.272 -0.853 -12.710 1.00 0.00 C ATOM 125 CD1 TYR A 8 -0.131 -1.474 -12.246 1.00 0.00 C ATOM 126 CD2 TYR A 8 -2.477 -1.529 -12.645 1.00 0.00 C ATOM 127 CE1 TYR A 8 -0.192 -2.745 -11.728 1.00 0.00 C ATOM 128 CE2 TYR A 8 -2.534 -2.805 -12.123 1.00 0.00 C ATOM 129 CZ TYR A 8 -1.389 -3.420 -11.660 1.00 0.00 C ATOM 130 OH TYR A 8 -1.436 -4.695 -11.132 1.00 0.00 O ATOM 0 H TYR A 8 1.514 0.672 -14.061 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.103 -0.048 -15.342 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -0.641 1.208 -12.598 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -2.202 0.982 -13.362 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.817 -0.958 -12.290 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -3.378 -1.055 -13.005 1.00 0.00 H new ATOM 0 HE1 TYR A 8 0.710 -3.220 -11.370 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -3.480 -3.325 -12.077 1.00 0.00 H new ATOM 0 HH TYR A 8 -1.335 -5.351 -11.853 1.00 0.00 H new ATOM 140 N ARG A 9 -1.589 2.556 -15.479 1.00 0.00 N ATOM 141 CA ARG A 9 -1.695 3.969 -15.950 1.00 0.00 C ATOM 142 C ARG A 9 -2.850 4.623 -15.195 1.00 0.00 C ATOM 143 O ARG A 9 -3.988 4.215 -15.337 1.00 0.00 O ATOM 144 CB ARG A 9 -1.946 3.928 -17.465 1.00 0.00 C ATOM 145 CG ARG A 9 -2.293 5.316 -18.049 1.00 0.00 C ATOM 146 CD ARG A 9 -2.052 5.259 -19.570 1.00 0.00 C ATOM 147 NE ARG A 9 -2.703 6.437 -20.215 1.00 0.00 N ATOM 148 CZ ARG A 9 -3.491 6.262 -21.242 1.00 0.00 C ATOM 149 NH1 ARG A 9 -2.982 6.270 -22.444 1.00 0.00 N ATOM 150 NH2 ARG A 9 -4.766 6.081 -21.035 1.00 0.00 N ATOM 0 H ARG A 9 -2.480 2.062 -15.429 1.00 0.00 H new ATOM 0 HA ARG A 9 -0.791 4.549 -15.762 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -1.059 3.539 -17.966 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -2.761 3.235 -17.676 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -3.331 5.572 -17.836 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -1.674 6.088 -17.593 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.983 5.259 -19.781 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -2.458 4.334 -19.980 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.533 7.376 -19.855 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.980 6.412 -22.573 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -3.586 6.134 -23.255 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -5.133 6.078 -20.083 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -5.396 5.943 -21.825 1.00 0.00 H new ATOM 164 N ALA A 10 -2.516 5.621 -14.417 1.00 0.00 N ATOM 165 CA ALA A 10 -3.565 6.425 -13.717 1.00 0.00 C ATOM 166 C ALA A 10 -4.572 6.977 -14.737 1.00 0.00 C ATOM 167 O ALA A 10 -4.239 7.823 -15.547 1.00 0.00 O ATOM 168 CB ALA A 10 -2.891 7.586 -12.961 1.00 0.00 C ATOM 0 H ALA A 10 -1.557 5.916 -14.235 1.00 0.00 H new ATOM 0 HA ALA A 10 -4.098 5.790 -13.009 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.651 8.176 -12.448 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.189 7.185 -12.230 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.356 8.219 -13.669 1.00 0.00 H new ATOM 174 N LEU A 11 -5.776 6.468 -14.658 1.00 0.00 N ATOM 175 CA LEU A 11 -6.849 6.868 -15.619 1.00 0.00 C ATOM 176 C LEU A 11 -7.272 8.315 -15.341 1.00 0.00 C ATOM 177 O LEU A 11 -7.535 9.070 -16.255 1.00 0.00 O ATOM 178 CB LEU A 11 -8.057 5.914 -15.449 1.00 0.00 C ATOM 179 CG LEU A 11 -8.855 5.811 -16.783 1.00 0.00 C ATOM 180 CD1 LEU A 11 -8.039 4.991 -17.838 1.00 0.00 C ATOM 181 CD2 LEU A 11 -10.234 5.135 -16.514 1.00 0.00 C ATOM 0 H LEU A 11 -6.064 5.783 -13.959 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.479 6.802 -16.642 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -7.709 4.926 -15.148 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.708 6.279 -14.655 1.00 0.00 H new ATOM 0 HG LEU A 11 -9.022 6.812 -17.182 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.607 4.926 -18.766 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.088 5.488 -18.029 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.854 3.988 -17.455 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.792 5.063 -17.447 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -10.076 4.136 -16.108 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.799 5.733 -15.799 1.00 0.00 H new ATOM 193 N TYR A 12 -7.320 8.638 -14.073 1.00 0.00 N ATOM 194 CA TYR A 12 -7.688 10.017 -13.630 1.00 0.00 C ATOM 195 C TYR A 12 -6.769 10.463 -12.493 1.00 0.00 C ATOM 196 O TYR A 12 -6.002 9.684 -11.959 1.00 0.00 O ATOM 197 CB TYR A 12 -9.166 10.012 -13.158 1.00 0.00 C ATOM 198 CG TYR A 12 -10.004 10.939 -14.050 1.00 0.00 C ATOM 199 CD1 TYR A 12 -10.309 10.571 -15.347 1.00 0.00 C ATOM 200 CD2 TYR A 12 -10.467 12.150 -13.571 1.00 0.00 C ATOM 201 CE1 TYR A 12 -11.061 11.400 -16.150 1.00 0.00 C ATOM 202 CE2 TYR A 12 -11.221 12.979 -14.375 1.00 0.00 C ATOM 203 CZ TYR A 12 -11.523 12.609 -15.671 1.00 0.00 C ATOM 204 OH TYR A 12 -12.278 13.437 -16.475 1.00 0.00 O ATOM 0 H TYR A 12 -7.115 7.991 -13.312 1.00 0.00 H new ATOM 0 HA TYR A 12 -7.572 10.716 -14.458 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -9.565 8.998 -13.196 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -9.226 10.340 -12.120 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -9.955 9.627 -15.734 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -10.237 12.449 -12.559 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -11.291 11.102 -17.162 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -11.577 13.923 -13.989 1.00 0.00 H new ATOM 0 HH TYR A 12 -12.519 14.246 -15.977 1.00 0.00 H new ATOM 214 N ASP A 13 -6.893 11.721 -12.171 1.00 0.00 N ATOM 215 CA ASP A 13 -6.174 12.328 -11.032 1.00 0.00 C ATOM 216 C ASP A 13 -6.903 12.029 -9.714 1.00 0.00 C ATOM 217 O ASP A 13 -8.067 12.350 -9.570 1.00 0.00 O ATOM 218 CB ASP A 13 -6.090 13.836 -11.305 1.00 0.00 C ATOM 219 CG ASP A 13 -7.437 14.433 -11.778 1.00 0.00 C ATOM 220 OD1 ASP A 13 -7.680 14.384 -12.974 1.00 0.00 O ATOM 221 OD2 ASP A 13 -8.150 14.909 -10.910 1.00 0.00 O ATOM 0 H ASP A 13 -7.491 12.374 -12.678 1.00 0.00 H new ATOM 0 HA ASP A 13 -5.172 11.911 -10.932 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -5.769 14.348 -10.398 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -5.329 14.022 -12.063 1.00 0.00 H new ATOM 226 N TYR A 14 -6.192 11.423 -8.797 1.00 0.00 N ATOM 227 CA TYR A 14 -6.719 11.213 -7.408 1.00 0.00 C ATOM 228 C TYR A 14 -5.799 11.943 -6.421 1.00 0.00 C ATOM 229 O TYR A 14 -4.593 11.841 -6.509 1.00 0.00 O ATOM 230 CB TYR A 14 -6.759 9.679 -7.146 1.00 0.00 C ATOM 231 CG TYR A 14 -6.782 9.315 -5.644 1.00 0.00 C ATOM 232 CD1 TYR A 14 -7.977 9.183 -4.962 1.00 0.00 C ATOM 233 CD2 TYR A 14 -5.599 9.104 -4.961 1.00 0.00 C ATOM 234 CE1 TYR A 14 -7.985 8.844 -3.623 1.00 0.00 C ATOM 235 CE2 TYR A 14 -5.610 8.766 -3.626 1.00 0.00 C ATOM 236 CZ TYR A 14 -6.802 8.632 -2.944 1.00 0.00 C ATOM 237 OH TYR A 14 -6.808 8.291 -1.606 1.00 0.00 O ATOM 0 H TYR A 14 -5.252 11.058 -8.952 1.00 0.00 H new ATOM 0 HA TYR A 14 -7.725 11.615 -7.284 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -7.641 9.258 -7.628 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -5.889 9.215 -7.612 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -8.911 9.346 -5.480 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.657 9.205 -5.479 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -8.926 8.744 -3.102 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.676 8.604 -3.108 1.00 0.00 H new ATOM 0 HH TYR A 14 -5.886 8.180 -1.293 1.00 0.00 H new ATOM 247 N LYS A 15 -6.407 12.655 -5.506 1.00 0.00 N ATOM 248 CA LYS A 15 -5.640 13.341 -4.421 1.00 0.00 C ATOM 249 C LYS A 15 -5.503 12.389 -3.226 1.00 0.00 C ATOM 250 O LYS A 15 -6.278 11.463 -3.092 1.00 0.00 O ATOM 251 CB LYS A 15 -6.408 14.616 -4.004 1.00 0.00 C ATOM 252 CG LYS A 15 -5.409 15.724 -3.622 1.00 0.00 C ATOM 253 CD LYS A 15 -6.165 16.914 -2.982 1.00 0.00 C ATOM 254 CE LYS A 15 -5.143 17.952 -2.464 1.00 0.00 C ATOM 255 NZ LYS A 15 -5.770 19.302 -2.362 1.00 0.00 N ATOM 0 H LYS A 15 -7.417 12.792 -5.464 1.00 0.00 H new ATOM 0 HA LYS A 15 -4.645 13.616 -4.770 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.044 14.953 -4.823 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.063 14.398 -3.161 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -4.669 15.334 -2.924 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -4.867 16.059 -4.507 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.828 17.374 -3.715 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.791 16.563 -2.162 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.768 17.645 -1.488 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.286 17.993 -3.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.068 19.985 -2.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.106 19.600 -3.300 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.573 19.263 -1.702 1.00 0.00 H new ATOM 269 N LYS A 16 -4.531 12.654 -2.391 1.00 0.00 N ATOM 270 CA LYS A 16 -4.258 11.749 -1.227 1.00 0.00 C ATOM 271 C LYS A 16 -5.120 12.206 -0.034 1.00 0.00 C ATOM 272 O LYS A 16 -5.299 13.390 0.189 1.00 0.00 O ATOM 273 CB LYS A 16 -2.739 11.835 -0.879 1.00 0.00 C ATOM 274 CG LYS A 16 -2.431 13.191 -0.181 1.00 0.00 C ATOM 275 CD LYS A 16 -0.955 13.590 -0.342 1.00 0.00 C ATOM 276 CE LYS A 16 -0.604 14.730 0.646 1.00 0.00 C ATOM 277 NZ LYS A 16 -1.624 15.822 0.602 1.00 0.00 N ATOM 0 H LYS A 16 -3.911 13.461 -2.463 1.00 0.00 H new ATOM 0 HA LYS A 16 -4.509 10.716 -1.466 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -2.459 11.008 -0.226 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.143 11.740 -1.787 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.067 13.970 -0.602 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -2.675 13.119 0.879 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.314 12.728 -0.158 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.767 13.914 -1.366 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -0.540 14.330 1.658 1.00 0.00 H new ATOM 0 HE3 LYS A 16 0.377 15.136 0.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -1.245 16.670 1.069 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.852 16.045 -0.388 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.486 15.512 1.094 1.00 0.00 H new ATOM 291 N GLU A 17 -5.629 11.243 0.690 1.00 0.00 N ATOM 292 CA GLU A 17 -6.459 11.522 1.909 1.00 0.00 C ATOM 293 C GLU A 17 -5.810 10.864 3.138 1.00 0.00 C ATOM 294 O GLU A 17 -6.227 11.085 4.259 1.00 0.00 O ATOM 295 CB GLU A 17 -7.879 10.957 1.679 1.00 0.00 C ATOM 296 CG GLU A 17 -8.910 11.757 2.502 1.00 0.00 C ATOM 297 CD GLU A 17 -10.312 11.161 2.274 1.00 0.00 C ATOM 298 OE1 GLU A 17 -10.955 11.616 1.342 1.00 0.00 O ATOM 299 OE2 GLU A 17 -10.664 10.282 3.044 1.00 0.00 O ATOM 0 H GLU A 17 -5.503 10.252 0.486 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.521 12.596 2.086 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.131 11.007 0.620 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.911 9.906 1.965 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -8.654 11.721 3.561 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -8.895 12.806 2.206 1.00 0.00 H new ATOM 306 N ARG A 18 -4.806 10.069 2.869 1.00 0.00 N ATOM 307 CA ARG A 18 -4.035 9.367 3.940 1.00 0.00 C ATOM 308 C ARG A 18 -2.547 9.475 3.594 1.00 0.00 C ATOM 309 O ARG A 18 -2.176 9.478 2.434 1.00 0.00 O ATOM 310 CB ARG A 18 -4.483 7.890 3.979 1.00 0.00 C ATOM 311 CG ARG A 18 -4.052 7.205 5.303 1.00 0.00 C ATOM 312 CD ARG A 18 -5.073 7.494 6.422 1.00 0.00 C ATOM 313 NE ARG A 18 -4.553 6.897 7.690 1.00 0.00 N ATOM 314 CZ ARG A 18 -5.311 6.116 8.416 1.00 0.00 C ATOM 315 NH1 ARG A 18 -6.366 6.615 9.001 1.00 0.00 N ATOM 316 NH2 ARG A 18 -4.988 4.858 8.537 1.00 0.00 N ATOM 0 H ARG A 18 -4.479 9.872 1.923 1.00 0.00 H new ATOM 0 HA ARG A 18 -4.212 9.812 4.919 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -5.566 7.833 3.874 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.052 7.355 3.133 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -3.966 6.129 5.151 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -3.067 7.564 5.601 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.217 8.568 6.538 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -6.044 7.068 6.171 1.00 0.00 H new ATOM 0 HE ARG A 18 -3.600 7.100 7.991 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -6.591 7.604 8.889 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -6.965 6.016 9.570 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.156 4.498 8.070 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -5.567 4.234 9.099 1.00 0.00 H new ATOM 330 N GLU A 19 -1.745 9.560 4.622 1.00 0.00 N ATOM 331 CA GLU A 19 -0.263 9.551 4.465 1.00 0.00 C ATOM 332 C GLU A 19 0.216 8.252 3.807 1.00 0.00 C ATOM 333 O GLU A 19 1.205 8.224 3.099 1.00 0.00 O ATOM 334 CB GLU A 19 0.327 9.736 5.873 1.00 0.00 C ATOM 335 CG GLU A 19 1.856 9.621 5.874 1.00 0.00 C ATOM 336 CD GLU A 19 2.493 10.691 4.965 1.00 0.00 C ATOM 337 OE1 GLU A 19 2.321 11.858 5.280 1.00 0.00 O ATOM 338 OE2 GLU A 19 3.121 10.281 4.001 1.00 0.00 O ATOM 0 H GLU A 19 -2.065 9.637 5.587 1.00 0.00 H new ATOM 0 HA GLU A 19 0.069 10.354 3.806 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.036 10.712 6.263 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -0.093 8.987 6.544 1.00 0.00 H new ATOM 0 HG2 GLU A 19 2.232 9.733 6.891 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.149 8.628 5.533 1.00 0.00 H new ATOM 345 N GLU A 20 -0.529 7.218 4.081 1.00 0.00 N ATOM 346 CA GLU A 20 -0.237 5.871 3.500 1.00 0.00 C ATOM 347 C GLU A 20 -0.355 5.914 1.969 1.00 0.00 C ATOM 348 O GLU A 20 0.354 5.216 1.273 1.00 0.00 O ATOM 349 CB GLU A 20 -1.238 4.853 4.083 1.00 0.00 C ATOM 350 CG GLU A 20 -0.480 3.594 4.567 1.00 0.00 C ATOM 351 CD GLU A 20 -1.461 2.473 4.986 1.00 0.00 C ATOM 352 OE1 GLU A 20 -2.534 2.794 5.479 1.00 0.00 O ATOM 353 OE2 GLU A 20 -1.072 1.332 4.786 1.00 0.00 O ATOM 0 H GLU A 20 -1.344 7.247 4.694 1.00 0.00 H new ATOM 0 HA GLU A 20 0.781 5.574 3.754 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -1.785 5.301 4.912 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -1.974 4.578 3.327 1.00 0.00 H new ATOM 0 HG2 GLU A 20 0.172 3.231 3.772 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.160 3.854 5.410 1.00 0.00 H new ATOM 360 N ASP A 21 -1.256 6.745 1.506 1.00 0.00 N ATOM 361 CA ASP A 21 -1.449 6.925 0.034 1.00 0.00 C ATOM 362 C ASP A 21 -0.603 8.103 -0.469 1.00 0.00 C ATOM 363 O ASP A 21 -0.183 8.940 0.308 1.00 0.00 O ATOM 364 CB ASP A 21 -2.948 7.184 -0.249 1.00 0.00 C ATOM 365 CG ASP A 21 -3.307 6.533 -1.601 1.00 0.00 C ATOM 366 OD1 ASP A 21 -2.865 7.074 -2.602 1.00 0.00 O ATOM 367 OD2 ASP A 21 -4.001 5.529 -1.566 1.00 0.00 O ATOM 0 H ASP A 21 -1.871 7.311 2.090 1.00 0.00 H new ATOM 0 HA ASP A 21 -1.130 6.024 -0.490 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -3.562 6.766 0.548 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -3.149 8.255 -0.278 1.00 0.00 H new ATOM 372 N ILE A 22 -0.385 8.118 -1.760 1.00 0.00 N ATOM 373 CA ILE A 22 0.353 9.241 -2.428 1.00 0.00 C ATOM 374 C ILE A 22 -0.542 9.987 -3.431 1.00 0.00 C ATOM 375 O ILE A 22 -1.667 9.601 -3.686 1.00 0.00 O ATOM 376 CB ILE A 22 1.602 8.656 -3.158 1.00 0.00 C ATOM 377 CG1 ILE A 22 1.208 7.398 -4.007 1.00 0.00 C ATOM 378 CG2 ILE A 22 2.680 8.264 -2.111 1.00 0.00 C ATOM 379 CD1 ILE A 22 2.084 7.292 -5.271 1.00 0.00 C ATOM 0 H ILE A 22 -0.694 7.383 -2.396 1.00 0.00 H new ATOM 0 HA ILE A 22 0.661 9.959 -1.668 1.00 0.00 H new ATOM 0 HB ILE A 22 2.002 9.416 -3.829 1.00 0.00 H new ATOM 0 HG12 ILE A 22 1.322 6.497 -3.404 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.158 7.461 -4.292 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.552 7.856 -2.622 1.00 0.00 H new ATOM 0 HG22 ILE A 22 2.973 9.147 -1.543 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.273 7.514 -1.433 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.792 6.412 -5.843 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.949 8.184 -5.883 1.00 0.00 H new ATOM 0 HD13 ILE A 22 3.131 7.205 -4.982 1.00 0.00 H new ATOM 391 N ASP A 23 0.016 11.045 -3.968 1.00 0.00 N ATOM 392 CA ASP A 23 -0.697 11.892 -4.979 1.00 0.00 C ATOM 393 C ASP A 23 -0.752 11.140 -6.316 1.00 0.00 C ATOM 394 O ASP A 23 0.200 10.475 -6.681 1.00 0.00 O ATOM 395 CB ASP A 23 0.066 13.212 -5.171 1.00 0.00 C ATOM 396 CG ASP A 23 0.183 13.954 -3.832 1.00 0.00 C ATOM 397 OD1 ASP A 23 1.070 13.582 -3.079 1.00 0.00 O ATOM 398 OD2 ASP A 23 -0.625 14.849 -3.636 1.00 0.00 O ATOM 0 H ASP A 23 0.958 11.365 -3.743 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.708 12.104 -4.632 1.00 0.00 H new ATOM 0 HB2 ASP A 23 1.059 13.012 -5.572 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -0.452 13.838 -5.898 1.00 0.00 H new ATOM 403 N LEU A 24 -1.858 11.271 -7.002 1.00 0.00 N ATOM 404 CA LEU A 24 -2.028 10.620 -8.343 1.00 0.00 C ATOM 405 C LEU A 24 -2.565 11.613 -9.389 1.00 0.00 C ATOM 406 O LEU A 24 -3.482 12.365 -9.120 1.00 0.00 O ATOM 407 CB LEU A 24 -3.002 9.431 -8.171 1.00 0.00 C ATOM 408 CG LEU A 24 -2.258 8.240 -7.484 1.00 0.00 C ATOM 409 CD1 LEU A 24 -3.270 7.299 -6.762 1.00 0.00 C ATOM 410 CD2 LEU A 24 -1.420 7.449 -8.538 1.00 0.00 C ATOM 0 H LEU A 24 -2.665 11.809 -6.687 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.061 10.273 -8.707 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.859 9.734 -7.569 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.388 9.121 -9.142 1.00 0.00 H new ATOM 0 HG LEU A 24 -1.579 8.642 -6.732 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -2.730 6.477 -6.291 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -3.811 7.862 -6.001 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.977 6.899 -7.489 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -0.906 6.622 -8.048 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.082 7.058 -9.310 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -0.686 8.114 -8.992 1.00 0.00 H new ATOM 422 N HIS A 25 -1.962 11.577 -10.553 1.00 0.00 N ATOM 423 CA HIS A 25 -2.314 12.516 -11.671 1.00 0.00 C ATOM 424 C HIS A 25 -2.334 11.720 -12.988 1.00 0.00 C ATOM 425 O HIS A 25 -2.027 10.545 -12.990 1.00 0.00 O ATOM 426 CB HIS A 25 -1.265 13.678 -11.777 1.00 0.00 C ATOM 427 CG HIS A 25 -0.153 13.619 -10.726 1.00 0.00 C ATOM 428 ND1 HIS A 25 -0.293 13.481 -9.447 1.00 0.00 N ATOM 429 CD2 HIS A 25 1.209 13.705 -10.909 1.00 0.00 C ATOM 430 CE1 HIS A 25 0.870 13.479 -8.881 1.00 0.00 C ATOM 431 NE2 HIS A 25 1.836 13.617 -9.753 1.00 0.00 N ATOM 0 H HIS A 25 -1.219 10.917 -10.783 1.00 0.00 H new ATOM 0 HA HIS A 25 -3.291 12.957 -11.475 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -0.813 13.655 -12.769 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -1.785 14.631 -11.686 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -1.184 13.388 -8.960 1.00 0.00 H new ATOM 0 HD2 HIS A 25 1.695 13.827 -11.866 1.00 0.00 H new ATOM 0 HE1 HIS A 25 1.025 13.376 -7.817 1.00 0.00 H new ATOM 439 N LEU A 26 -2.692 12.358 -14.076 1.00 0.00 N ATOM 440 CA LEU A 26 -2.784 11.627 -15.384 1.00 0.00 C ATOM 441 C LEU A 26 -1.386 11.290 -15.924 1.00 0.00 C ATOM 442 O LEU A 26 -0.418 11.954 -15.609 1.00 0.00 O ATOM 443 CB LEU A 26 -3.542 12.508 -16.401 1.00 0.00 C ATOM 444 CG LEU A 26 -5.015 12.744 -15.902 1.00 0.00 C ATOM 445 CD1 LEU A 26 -5.226 14.232 -15.484 1.00 0.00 C ATOM 446 CD2 LEU A 26 -6.054 12.319 -16.986 1.00 0.00 C ATOM 0 H LEU A 26 -2.924 13.350 -14.117 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.321 10.691 -15.229 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.031 13.463 -16.522 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.552 12.026 -17.379 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.175 12.117 -15.025 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -6.252 14.372 -15.142 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -4.537 14.485 -14.678 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -5.037 14.881 -16.339 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -7.063 12.494 -16.612 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -5.896 12.905 -17.891 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -5.930 11.260 -17.213 1.00 0.00 H new ATOM 458 N GLY A 27 -1.329 10.255 -16.726 1.00 0.00 N ATOM 459 CA GLY A 27 -0.024 9.764 -17.279 1.00 0.00 C ATOM 460 C GLY A 27 0.922 9.183 -16.218 1.00 0.00 C ATOM 461 O GLY A 27 1.967 8.660 -16.553 1.00 0.00 O ATOM 0 H GLY A 27 -2.144 9.720 -17.027 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -0.223 9.001 -18.031 1.00 0.00 H new ATOM 0 HA3 GLY A 27 0.477 10.588 -17.787 1.00 0.00 H new ATOM 465 N ASP A 28 0.534 9.288 -14.972 1.00 0.00 N ATOM 466 CA ASP A 28 1.312 8.646 -13.869 1.00 0.00 C ATOM 467 C ASP A 28 1.275 7.126 -14.031 1.00 0.00 C ATOM 468 O ASP A 28 0.299 6.489 -13.686 1.00 0.00 O ATOM 469 CB ASP A 28 0.696 9.046 -12.521 1.00 0.00 C ATOM 470 CG ASP A 28 1.054 10.506 -12.196 1.00 0.00 C ATOM 471 OD1 ASP A 28 0.720 11.352 -13.007 1.00 0.00 O ATOM 472 OD2 ASP A 28 1.643 10.691 -11.147 1.00 0.00 O ATOM 0 H ASP A 28 -0.297 9.796 -14.669 1.00 0.00 H new ATOM 0 HA ASP A 28 2.349 8.979 -13.907 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -0.387 8.927 -12.556 1.00 0.00 H new ATOM 0 HB3 ASP A 28 1.064 8.388 -11.734 1.00 0.00 H new ATOM 477 N ILE A 29 2.351 6.599 -14.553 1.00 0.00 N ATOM 478 CA ILE A 29 2.502 5.118 -14.622 1.00 0.00 C ATOM 479 C ILE A 29 3.178 4.603 -13.363 1.00 0.00 C ATOM 480 O ILE A 29 4.146 5.164 -12.885 1.00 0.00 O ATOM 481 CB ILE A 29 3.323 4.783 -15.912 1.00 0.00 C ATOM 482 CG1 ILE A 29 2.255 4.620 -17.011 1.00 0.00 C ATOM 483 CG2 ILE A 29 4.167 3.456 -15.819 1.00 0.00 C ATOM 484 CD1 ILE A 29 2.819 4.902 -18.408 1.00 0.00 C ATOM 0 H ILE A 29 3.132 7.132 -14.935 1.00 0.00 H new ATOM 0 HA ILE A 29 1.531 4.625 -14.679 1.00 0.00 H new ATOM 0 HB ILE A 29 4.054 5.570 -16.094 1.00 0.00 H new ATOM 0 HG12 ILE A 29 1.855 3.607 -16.980 1.00 0.00 H new ATOM 0 HG13 ILE A 29 1.424 5.297 -16.812 1.00 0.00 H new ATOM 0 HG21 ILE A 29 4.704 3.300 -16.755 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.881 3.536 -14.999 1.00 0.00 H new ATOM 0 HG23 ILE A 29 3.500 2.613 -15.639 1.00 0.00 H new ATOM 0 HD11 ILE A 29 2.031 4.775 -19.151 1.00 0.00 H new ATOM 0 HD12 ILE A 29 3.195 5.924 -18.449 1.00 0.00 H new ATOM 0 HD13 ILE A 29 3.632 4.207 -18.619 1.00 0.00 H new ATOM 496 N LEU A 30 2.606 3.529 -12.886 1.00 0.00 N ATOM 497 CA LEU A 30 3.107 2.885 -11.645 1.00 0.00 C ATOM 498 C LEU A 30 3.735 1.531 -12.004 1.00 0.00 C ATOM 499 O LEU A 30 3.405 0.970 -13.031 1.00 0.00 O ATOM 500 CB LEU A 30 1.917 2.698 -10.677 1.00 0.00 C ATOM 501 CG LEU A 30 1.667 3.966 -9.808 1.00 0.00 C ATOM 502 CD1 LEU A 30 1.331 5.200 -10.690 1.00 0.00 C ATOM 503 CD2 LEU A 30 0.473 3.690 -8.861 1.00 0.00 C ATOM 0 H LEU A 30 1.802 3.068 -13.312 1.00 0.00 H new ATOM 0 HA LEU A 30 3.865 3.503 -11.164 1.00 0.00 H new ATOM 0 HB2 LEU A 30 1.018 2.467 -11.248 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.109 1.845 -10.026 1.00 0.00 H new ATOM 0 HG LEU A 30 2.574 4.183 -9.244 1.00 0.00 H new ATOM 0 HD11 LEU A 30 1.162 6.068 -10.052 1.00 0.00 H new ATOM 0 HD12 LEU A 30 2.163 5.402 -11.365 1.00 0.00 H new ATOM 0 HD13 LEU A 30 0.432 4.997 -11.272 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.286 4.570 -8.245 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -0.415 3.465 -9.451 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.707 2.841 -8.219 1.00 0.00 H new ATOM 515 N THR A 31 4.614 1.048 -11.160 1.00 0.00 N ATOM 516 CA THR A 31 5.345 -0.232 -11.452 1.00 0.00 C ATOM 517 C THR A 31 5.333 -1.147 -10.222 1.00 0.00 C ATOM 518 O THR A 31 5.286 -0.667 -9.106 1.00 0.00 O ATOM 519 CB THR A 31 6.802 0.101 -11.844 1.00 0.00 C ATOM 520 OG1 THR A 31 6.717 1.114 -12.841 1.00 0.00 O ATOM 521 CG2 THR A 31 7.481 -1.093 -12.549 1.00 0.00 C ATOM 0 H THR A 31 4.861 1.487 -10.273 1.00 0.00 H new ATOM 0 HA THR A 31 4.850 -0.751 -12.272 1.00 0.00 H new ATOM 0 HB THR A 31 7.360 0.376 -10.949 1.00 0.00 H new ATOM 0 HG1 THR A 31 7.541 1.645 -12.839 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.505 -0.826 -12.812 1.00 0.00 H new ATOM 0 HG22 THR A 31 7.491 -1.953 -11.880 1.00 0.00 H new ATOM 0 HG23 THR A 31 6.928 -1.344 -13.454 1.00 0.00 H new ATOM 529 N VAL A 32 5.375 -2.438 -10.462 1.00 0.00 N ATOM 530 CA VAL A 32 5.346 -3.435 -9.338 1.00 0.00 C ATOM 531 C VAL A 32 6.522 -4.419 -9.504 1.00 0.00 C ATOM 532 O VAL A 32 7.546 -4.075 -10.062 1.00 0.00 O ATOM 533 CB VAL A 32 3.964 -4.222 -9.351 1.00 0.00 C ATOM 534 CG1 VAL A 32 3.599 -4.686 -7.899 1.00 0.00 C ATOM 535 CG2 VAL A 32 2.803 -3.374 -9.944 1.00 0.00 C ATOM 0 H VAL A 32 5.429 -2.848 -11.395 1.00 0.00 H new ATOM 0 HA VAL A 32 5.442 -2.917 -8.384 1.00 0.00 H new ATOM 0 HB VAL A 32 4.093 -5.091 -9.997 1.00 0.00 H new ATOM 0 HG11 VAL A 32 2.651 -5.224 -7.916 1.00 0.00 H new ATOM 0 HG12 VAL A 32 4.382 -5.342 -7.519 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.510 -3.815 -7.250 1.00 0.00 H new ATOM 0 HG21 VAL A 32 1.882 -3.957 -9.930 1.00 0.00 H new ATOM 0 HG22 VAL A 32 2.670 -2.472 -9.347 1.00 0.00 H new ATOM 0 HG23 VAL A 32 3.042 -3.098 -10.971 1.00 0.00 H new ATOM 545 N ASN A 33 6.328 -5.613 -9.004 1.00 0.00 N ATOM 546 CA ASN A 33 7.344 -6.702 -9.113 1.00 0.00 C ATOM 547 C ASN A 33 7.173 -7.480 -10.425 1.00 0.00 C ATOM 548 O ASN A 33 6.380 -7.115 -11.273 1.00 0.00 O ATOM 549 CB ASN A 33 7.169 -7.634 -7.879 1.00 0.00 C ATOM 550 CG ASN A 33 8.373 -7.472 -6.943 1.00 0.00 C ATOM 551 OD1 ASN A 33 9.490 -7.812 -7.282 1.00 0.00 O ATOM 552 ND2 ASN A 33 8.187 -6.958 -5.757 1.00 0.00 N ATOM 0 H ASN A 33 5.479 -5.885 -8.509 1.00 0.00 H new ATOM 0 HA ASN A 33 8.350 -6.283 -9.125 1.00 0.00 H new ATOM 0 HB2 ASN A 33 6.248 -7.387 -7.351 1.00 0.00 H new ATOM 0 HB3 ASN A 33 7.083 -8.671 -8.202 1.00 0.00 H new ATOM 0 HD21 ASN A 33 8.976 -6.844 -5.121 1.00 0.00 H new ATOM 0 HD22 ASN A 33 7.252 -6.671 -5.467 1.00 0.00 H new ATOM 737 N GLU A 47 -3.188 -10.852 -13.745 1.00 0.00 N ATOM 738 CA GLU A 47 -2.450 -9.554 -13.616 1.00 0.00 C ATOM 739 C GLU A 47 -2.826 -8.652 -14.813 1.00 0.00 C ATOM 740 O GLU A 47 -1.972 -8.213 -15.562 1.00 0.00 O ATOM 741 CB GLU A 47 -0.938 -9.859 -13.612 1.00 0.00 C ATOM 742 CG GLU A 47 -0.601 -10.994 -12.618 1.00 0.00 C ATOM 743 CD GLU A 47 0.894 -10.903 -12.259 1.00 0.00 C ATOM 744 OE1 GLU A 47 1.194 -10.052 -11.440 1.00 0.00 O ATOM 745 OE2 GLU A 47 1.654 -11.679 -12.817 1.00 0.00 O ATOM 0 HA GLU A 47 -2.713 -9.038 -12.693 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -0.619 -10.143 -14.615 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -0.383 -8.960 -13.344 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -1.212 -10.904 -11.720 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -0.826 -11.964 -13.061 1.00 0.00 H new ATOM 752 N ALA A 48 -4.105 -8.405 -14.959 1.00 0.00 N ATOM 753 CA ALA A 48 -4.601 -7.516 -16.064 1.00 0.00 C ATOM 754 C ALA A 48 -6.033 -7.024 -15.795 1.00 0.00 C ATOM 755 O ALA A 48 -6.574 -6.280 -16.589 1.00 0.00 O ATOM 756 CB ALA A 48 -4.562 -8.297 -17.411 1.00 0.00 C ATOM 0 H ALA A 48 -4.835 -8.783 -14.356 1.00 0.00 H new ATOM 0 HA ALA A 48 -3.951 -6.643 -16.115 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -4.921 -7.654 -18.215 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -3.538 -8.605 -17.623 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -5.199 -9.179 -17.339 1.00 0.00 H new ATOM 762 N LYS A 49 -6.597 -7.451 -14.690 1.00 0.00 N ATOM 763 CA LYS A 49 -8.013 -7.105 -14.341 1.00 0.00 C ATOM 764 C LYS A 49 -8.050 -6.401 -12.960 1.00 0.00 C ATOM 765 O LYS A 49 -8.400 -7.025 -11.977 1.00 0.00 O ATOM 766 CB LYS A 49 -8.850 -8.421 -14.311 1.00 0.00 C ATOM 767 CG LYS A 49 -9.405 -8.779 -15.710 1.00 0.00 C ATOM 768 CD LYS A 49 -8.267 -9.232 -16.666 1.00 0.00 C ATOM 769 CE LYS A 49 -8.697 -10.455 -17.501 1.00 0.00 C ATOM 770 NZ LYS A 49 -9.995 -10.206 -18.197 1.00 0.00 N ATOM 0 H LYS A 49 -6.126 -8.037 -14.001 1.00 0.00 H new ATOM 0 HA LYS A 49 -8.434 -6.426 -15.082 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -8.229 -9.239 -13.946 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -9.677 -8.311 -13.609 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -10.145 -9.574 -15.618 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -9.917 -7.915 -16.133 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -7.998 -8.411 -17.330 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -7.377 -9.478 -16.086 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -7.926 -10.686 -18.236 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -8.790 -11.326 -16.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -10.080 -10.846 -19.012 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -10.781 -10.378 -17.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -10.029 -9.220 -18.526 1.00 0.00 H new ATOM 784 N PRO A 50 -7.699 -5.130 -12.902 1.00 0.00 N ATOM 785 CA PRO A 50 -7.786 -4.320 -11.648 1.00 0.00 C ATOM 786 C PRO A 50 -9.192 -4.346 -11.020 1.00 0.00 C ATOM 787 O PRO A 50 -9.351 -4.040 -9.853 1.00 0.00 O ATOM 788 CB PRO A 50 -7.359 -2.899 -12.037 1.00 0.00 C ATOM 789 CG PRO A 50 -6.884 -2.946 -13.513 1.00 0.00 C ATOM 790 CD PRO A 50 -7.183 -4.355 -14.062 1.00 0.00 C ATOM 0 HA PRO A 50 -7.137 -4.734 -10.877 1.00 0.00 H new ATOM 0 HB2 PRO A 50 -8.191 -2.204 -11.923 1.00 0.00 H new ATOM 0 HB3 PRO A 50 -6.558 -2.547 -11.387 1.00 0.00 H new ATOM 0 HG2 PRO A 50 -7.399 -2.189 -14.104 1.00 0.00 H new ATOM 0 HG3 PRO A 50 -5.818 -2.730 -13.578 1.00 0.00 H new ATOM 0 HD2 PRO A 50 -7.918 -4.315 -14.866 1.00 0.00 H new ATOM 0 HD3 PRO A 50 -6.285 -4.815 -14.473 1.00 0.00 H new ATOM 798 N GLU A 51 -10.162 -4.714 -11.822 1.00 0.00 N ATOM 799 CA GLU A 51 -11.584 -4.793 -11.362 1.00 0.00 C ATOM 800 C GLU A 51 -11.731 -5.672 -10.112 1.00 0.00 C ATOM 801 O GLU A 51 -12.446 -5.324 -9.193 1.00 0.00 O ATOM 802 CB GLU A 51 -12.443 -5.371 -12.497 1.00 0.00 C ATOM 803 CG GLU A 51 -12.406 -4.435 -13.717 1.00 0.00 C ATOM 804 CD GLU A 51 -13.150 -5.115 -14.879 1.00 0.00 C ATOM 805 OE1 GLU A 51 -14.350 -4.900 -14.960 1.00 0.00 O ATOM 806 OE2 GLU A 51 -12.480 -5.815 -15.621 1.00 0.00 O ATOM 0 H GLU A 51 -10.023 -4.969 -12.800 1.00 0.00 H new ATOM 0 HA GLU A 51 -11.915 -3.788 -11.102 1.00 0.00 H new ATOM 0 HB2 GLU A 51 -12.075 -6.359 -12.775 1.00 0.00 H new ATOM 0 HB3 GLU A 51 -13.471 -5.498 -12.157 1.00 0.00 H new ATOM 0 HG2 GLU A 51 -12.873 -3.480 -13.476 1.00 0.00 H new ATOM 0 HG3 GLU A 51 -11.375 -4.223 -14.000 1.00 0.00 H new ATOM 813 N GLU A 52 -11.042 -6.785 -10.125 1.00 0.00 N ATOM 814 CA GLU A 52 -11.093 -7.734 -8.965 1.00 0.00 C ATOM 815 C GLU A 52 -10.007 -7.399 -7.935 1.00 0.00 C ATOM 816 O GLU A 52 -10.189 -7.642 -6.757 1.00 0.00 O ATOM 817 CB GLU A 52 -10.898 -9.181 -9.481 1.00 0.00 C ATOM 818 CG GLU A 52 -9.735 -9.243 -10.499 1.00 0.00 C ATOM 819 CD GLU A 52 -9.308 -10.696 -10.784 1.00 0.00 C ATOM 820 OE1 GLU A 52 -10.172 -11.452 -11.200 1.00 0.00 O ATOM 821 OE2 GLU A 52 -8.136 -10.969 -10.574 1.00 0.00 O ATOM 0 H GLU A 52 -10.441 -7.081 -10.894 1.00 0.00 H new ATOM 0 HA GLU A 52 -12.064 -7.641 -8.478 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -10.691 -9.847 -8.643 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -11.817 -9.533 -9.949 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -10.039 -8.763 -11.429 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -8.884 -8.682 -10.114 1.00 0.00 H new ATOM 828 N ILE A 53 -8.916 -6.850 -8.406 1.00 0.00 N ATOM 829 CA ILE A 53 -7.782 -6.519 -7.485 1.00 0.00 C ATOM 830 C ILE A 53 -8.168 -5.294 -6.650 1.00 0.00 C ATOM 831 O ILE A 53 -8.711 -4.338 -7.170 1.00 0.00 O ATOM 832 CB ILE A 53 -6.490 -6.198 -8.298 1.00 0.00 C ATOM 833 CG1 ILE A 53 -6.302 -7.203 -9.468 1.00 0.00 C ATOM 834 CG2 ILE A 53 -5.257 -6.290 -7.356 1.00 0.00 C ATOM 835 CD1 ILE A 53 -5.113 -6.788 -10.361 1.00 0.00 C ATOM 0 H ILE A 53 -8.760 -6.616 -9.387 1.00 0.00 H new ATOM 0 HA ILE A 53 -7.585 -7.375 -6.840 1.00 0.00 H new ATOM 0 HB ILE A 53 -6.585 -5.193 -8.710 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -6.132 -8.204 -9.070 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -7.213 -7.248 -10.065 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -4.351 -6.066 -7.920 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -5.365 -5.572 -6.543 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -5.189 -7.297 -6.944 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -5.000 -7.506 -11.173 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -5.298 -5.797 -10.776 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -4.200 -6.768 -9.765 1.00 0.00 H new ATOM 847 N GLY A 54 -7.867 -5.361 -5.378 1.00 0.00 N ATOM 848 CA GLY A 54 -8.338 -4.303 -4.436 1.00 0.00 C ATOM 849 C GLY A 54 -7.294 -3.197 -4.372 1.00 0.00 C ATOM 850 O GLY A 54 -7.358 -2.222 -5.095 1.00 0.00 O ATOM 0 H GLY A 54 -7.314 -6.104 -4.951 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -9.294 -3.900 -4.770 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -8.500 -4.726 -3.445 1.00 0.00 H new ATOM 854 N TRP A 55 -6.366 -3.416 -3.488 1.00 0.00 N ATOM 855 CA TRP A 55 -5.263 -2.440 -3.255 1.00 0.00 C ATOM 856 C TRP A 55 -3.998 -2.950 -3.929 1.00 0.00 C ATOM 857 O TRP A 55 -3.623 -4.095 -3.772 1.00 0.00 O ATOM 858 CB TRP A 55 -5.042 -2.294 -1.747 1.00 0.00 C ATOM 859 CG TRP A 55 -6.046 -1.264 -1.243 1.00 0.00 C ATOM 860 CD1 TRP A 55 -7.227 -1.562 -0.637 1.00 0.00 C ATOM 861 CD2 TRP A 55 -5.918 0.079 -1.330 1.00 0.00 C ATOM 862 NE1 TRP A 55 -7.738 -0.373 -0.394 1.00 0.00 N ATOM 863 CE2 TRP A 55 -7.028 0.679 -0.774 1.00 0.00 C ATOM 864 CE3 TRP A 55 -4.907 0.865 -1.857 1.00 0.00 C ATOM 865 CZ2 TRP A 55 -7.130 2.055 -0.743 1.00 0.00 C ATOM 866 CZ3 TRP A 55 -5.013 2.238 -1.822 1.00 0.00 C ATOM 867 CH2 TRP A 55 -6.122 2.836 -1.268 1.00 0.00 C ATOM 0 H TRP A 55 -6.322 -4.250 -2.902 1.00 0.00 H new ATOM 0 HA TRP A 55 -5.520 -1.467 -3.674 1.00 0.00 H new ATOM 0 HB2 TRP A 55 -5.185 -3.250 -1.243 1.00 0.00 H new ATOM 0 HB3 TRP A 55 -4.022 -1.972 -1.537 1.00 0.00 H new ATOM 0 HD1 TRP A 55 -7.642 -2.533 -0.411 1.00 0.00 H new ATOM 0 HE1 TRP A 55 -8.642 -0.266 0.067 1.00 0.00 H new ATOM 0 HE3 TRP A 55 -4.036 0.402 -2.295 1.00 0.00 H new ATOM 0 HZ2 TRP A 55 -8.001 2.521 -0.307 1.00 0.00 H new ATOM 0 HZ3 TRP A 55 -4.222 2.848 -2.231 1.00 0.00 H new ATOM 0 HH2 TRP A 55 -6.202 3.913 -1.245 1.00 0.00 H new ATOM 878 N LEU A 56 -3.387 -2.066 -4.667 1.00 0.00 N ATOM 879 CA LEU A 56 -2.066 -2.359 -5.289 1.00 0.00 C ATOM 880 C LEU A 56 -1.028 -1.432 -4.664 1.00 0.00 C ATOM 881 O LEU A 56 -1.289 -0.264 -4.450 1.00 0.00 O ATOM 882 CB LEU A 56 -2.172 -2.115 -6.795 1.00 0.00 C ATOM 883 CG LEU A 56 -3.319 -2.983 -7.404 1.00 0.00 C ATOM 884 CD1 LEU A 56 -4.634 -2.161 -7.518 1.00 0.00 C ATOM 885 CD2 LEU A 56 -2.914 -3.508 -8.800 1.00 0.00 C ATOM 0 H LEU A 56 -3.754 -1.136 -4.869 1.00 0.00 H new ATOM 0 HA LEU A 56 -1.770 -3.394 -5.120 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -2.364 -1.059 -6.987 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -1.226 -2.360 -7.278 1.00 0.00 H new ATOM 0 HG LEU A 56 -3.490 -3.829 -6.738 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -5.418 -2.786 -7.945 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -4.938 -1.822 -6.528 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -4.468 -1.297 -8.162 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -3.724 -4.111 -9.211 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -2.717 -2.665 -9.463 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -2.015 -4.119 -8.712 1.00 0.00 H new ATOM 897 N ASN A 57 0.118 -1.992 -4.388 1.00 0.00 N ATOM 898 CA ASN A 57 1.281 -1.188 -3.914 1.00 0.00 C ATOM 899 C ASN A 57 2.304 -1.129 -5.045 1.00 0.00 C ATOM 900 O ASN A 57 2.734 -2.156 -5.539 1.00 0.00 O ATOM 901 CB ASN A 57 1.881 -1.867 -2.669 1.00 0.00 C ATOM 902 CG ASN A 57 1.065 -1.524 -1.411 1.00 0.00 C ATOM 903 OD1 ASN A 57 -0.154 -1.065 -1.521 1.00 0.00 O flip ATOM 904 ND2 ASN A 57 1.538 -1.673 -0.302 1.00 0.00 N flip ATOM 0 H ASN A 57 0.301 -2.992 -4.473 1.00 0.00 H new ATOM 0 HA ASN A 57 0.980 -0.176 -3.645 1.00 0.00 H new ATOM 0 HB2 ASN A 57 1.899 -2.947 -2.812 1.00 0.00 H new ATOM 0 HB3 ASN A 57 2.914 -1.545 -2.536 1.00 0.00 H new ATOM 0 HD21 ASN A 57 2.488 -2.030 -0.196 1.00 0.00 H new ATOM 0 HD22 ASN A 57 0.986 -1.441 0.523 1.00 0.00 H new ATOM 911 N GLY A 58 2.661 0.072 -5.420 1.00 0.00 N ATOM 912 CA GLY A 58 3.694 0.248 -6.487 1.00 0.00 C ATOM 913 C GLY A 58 4.476 1.551 -6.318 1.00 0.00 C ATOM 914 O GLY A 58 4.203 2.340 -5.434 1.00 0.00 O ATOM 0 H GLY A 58 2.283 0.938 -5.035 1.00 0.00 H new ATOM 0 HA2 GLY A 58 4.385 -0.595 -6.465 1.00 0.00 H new ATOM 0 HA3 GLY A 58 3.211 0.239 -7.464 1.00 0.00 H new ATOM 918 N TYR A 59 5.436 1.717 -7.193 1.00 0.00 N ATOM 919 CA TYR A 59 6.311 2.930 -7.184 1.00 0.00 C ATOM 920 C TYR A 59 5.993 3.796 -8.419 1.00 0.00 C ATOM 921 O TYR A 59 5.934 3.301 -9.529 1.00 0.00 O ATOM 922 CB TYR A 59 7.791 2.439 -7.176 1.00 0.00 C ATOM 923 CG TYR A 59 8.741 3.411 -7.902 1.00 0.00 C ATOM 924 CD1 TYR A 59 8.891 4.715 -7.468 1.00 0.00 C ATOM 925 CD2 TYR A 59 9.457 2.987 -9.003 1.00 0.00 C ATOM 926 CE1 TYR A 59 9.741 5.579 -8.126 1.00 0.00 C ATOM 927 CE2 TYR A 59 10.306 3.849 -9.659 1.00 0.00 C ATOM 928 CZ TYR A 59 10.453 5.152 -9.227 1.00 0.00 C ATOM 929 OH TYR A 59 11.305 6.014 -9.887 1.00 0.00 O ATOM 0 H TYR A 59 5.655 1.047 -7.930 1.00 0.00 H new ATOM 0 HA TYR A 59 6.138 3.549 -6.304 1.00 0.00 H new ATOM 0 HB2 TYR A 59 8.123 2.314 -6.145 1.00 0.00 H new ATOM 0 HB3 TYR A 59 7.848 1.459 -7.650 1.00 0.00 H new ATOM 0 HD1 TYR A 59 8.338 5.060 -6.607 1.00 0.00 H new ATOM 0 HD2 TYR A 59 9.350 1.971 -9.353 1.00 0.00 H new ATOM 0 HE1 TYR A 59 9.850 6.595 -7.777 1.00 0.00 H new ATOM 0 HE2 TYR A 59 10.861 3.503 -10.518 1.00 0.00 H new ATOM 0 HH TYR A 59 11.726 5.547 -10.639 1.00 0.00 H new ATOM 939 N ASN A 60 5.804 5.065 -8.163 1.00 0.00 N ATOM 940 CA ASN A 60 5.441 6.046 -9.231 1.00 0.00 C ATOM 941 C ASN A 60 6.650 6.913 -9.644 1.00 0.00 C ATOM 942 O ASN A 60 7.036 7.844 -8.959 1.00 0.00 O ATOM 943 CB ASN A 60 4.294 6.921 -8.690 1.00 0.00 C ATOM 944 CG ASN A 60 3.683 7.775 -9.809 1.00 0.00 C ATOM 945 OD1 ASN A 60 4.171 7.847 -10.920 1.00 0.00 O ATOM 946 ND2 ASN A 60 2.594 8.438 -9.546 1.00 0.00 N ATOM 0 H ASN A 60 5.889 5.473 -7.232 1.00 0.00 H new ATOM 0 HA ASN A 60 5.125 5.514 -10.128 1.00 0.00 H new ATOM 0 HB2 ASN A 60 3.524 6.287 -8.249 1.00 0.00 H new ATOM 0 HB3 ASN A 60 4.668 7.568 -7.896 1.00 0.00 H new ATOM 0 HD21 ASN A 60 2.159 9.011 -10.269 1.00 0.00 H new ATOM 0 HD22 ASN A 60 2.176 8.385 -8.617 1.00 0.00 H new ATOM 953 N GLU A 61 7.200 6.557 -10.780 1.00 0.00 N ATOM 954 CA GLU A 61 8.357 7.300 -11.385 1.00 0.00 C ATOM 955 C GLU A 61 8.030 8.785 -11.638 1.00 0.00 C ATOM 956 O GLU A 61 8.886 9.633 -11.480 1.00 0.00 O ATOM 957 CB GLU A 61 8.735 6.636 -12.724 1.00 0.00 C ATOM 958 CG GLU A 61 9.060 5.141 -12.508 1.00 0.00 C ATOM 959 CD GLU A 61 9.152 4.394 -13.856 1.00 0.00 C ATOM 960 OE1 GLU A 61 9.977 4.806 -14.658 1.00 0.00 O ATOM 961 OE2 GLU A 61 8.393 3.448 -14.011 1.00 0.00 O ATOM 0 H GLU A 61 6.887 5.758 -11.331 1.00 0.00 H new ATOM 0 HA GLU A 61 9.185 7.257 -10.677 1.00 0.00 H new ATOM 0 HB2 GLU A 61 7.913 6.738 -13.433 1.00 0.00 H new ATOM 0 HB3 GLU A 61 9.596 7.143 -13.159 1.00 0.00 H new ATOM 0 HG2 GLU A 61 10.003 5.044 -11.970 1.00 0.00 H new ATOM 0 HG3 GLU A 61 8.290 4.684 -11.887 1.00 0.00 H new ATOM 968 N THR A 62 6.801 9.033 -12.021 1.00 0.00 N ATOM 969 CA THR A 62 6.343 10.422 -12.360 1.00 0.00 C ATOM 970 C THR A 62 6.565 11.401 -11.197 1.00 0.00 C ATOM 971 O THR A 62 6.754 12.584 -11.404 1.00 0.00 O ATOM 972 CB THR A 62 4.829 10.385 -12.731 1.00 0.00 C ATOM 973 OG1 THR A 62 4.787 9.696 -13.972 1.00 0.00 O ATOM 974 CG2 THR A 62 4.257 11.782 -13.045 1.00 0.00 C ATOM 0 H THR A 62 6.080 8.318 -12.115 1.00 0.00 H new ATOM 0 HA THR A 62 6.934 10.775 -13.205 1.00 0.00 H new ATOM 0 HB THR A 62 4.268 9.948 -11.905 1.00 0.00 H new ATOM 0 HG1 THR A 62 4.130 10.123 -14.561 1.00 0.00 H new ATOM 0 HG21 THR A 62 3.200 11.694 -13.296 1.00 0.00 H new ATOM 0 HG22 THR A 62 4.370 12.426 -12.173 1.00 0.00 H new ATOM 0 HG23 THR A 62 4.796 12.215 -13.888 1.00 0.00 H new ATOM 982 N THR A 63 6.534 10.863 -10.007 1.00 0.00 N ATOM 983 CA THR A 63 6.658 11.692 -8.767 1.00 0.00 C ATOM 984 C THR A 63 7.927 11.295 -8.007 1.00 0.00 C ATOM 985 O THR A 63 8.250 11.888 -6.995 1.00 0.00 O ATOM 986 CB THR A 63 5.406 11.461 -7.899 1.00 0.00 C ATOM 987 OG1 THR A 63 5.200 10.053 -7.884 1.00 0.00 O ATOM 988 CG2 THR A 63 4.142 12.048 -8.574 1.00 0.00 C ATOM 0 H THR A 63 6.426 9.863 -9.837 1.00 0.00 H new ATOM 0 HA THR A 63 6.731 12.750 -9.021 1.00 0.00 H new ATOM 0 HB THR A 63 5.553 11.917 -6.920 1.00 0.00 H new ATOM 0 HG1 THR A 63 4.411 9.844 -7.341 1.00 0.00 H new ATOM 0 HG21 THR A 63 3.274 11.870 -7.939 1.00 0.00 H new ATOM 0 HG22 THR A 63 4.272 13.120 -8.719 1.00 0.00 H new ATOM 0 HG23 THR A 63 3.989 11.567 -9.540 1.00 0.00 H new ATOM 996 N GLY A 64 8.604 10.301 -8.532 1.00 0.00 N ATOM 997 CA GLY A 64 9.774 9.695 -7.821 1.00 0.00 C ATOM 998 C GLY A 64 9.378 9.181 -6.429 1.00 0.00 C ATOM 999 O GLY A 64 10.221 8.990 -5.573 1.00 0.00 O ATOM 0 H GLY A 64 8.392 9.879 -9.436 1.00 0.00 H new ATOM 0 HA2 GLY A 64 10.176 8.873 -8.413 1.00 0.00 H new ATOM 0 HA3 GLY A 64 10.567 10.436 -7.725 1.00 0.00 H new ATOM 1003 N GLU A 65 8.097 8.977 -6.261 1.00 0.00 N ATOM 1004 CA GLU A 65 7.510 8.645 -4.926 1.00 0.00 C ATOM 1005 C GLU A 65 6.875 7.259 -5.033 1.00 0.00 C ATOM 1006 O GLU A 65 6.684 6.765 -6.126 1.00 0.00 O ATOM 1007 CB GLU A 65 6.443 9.693 -4.569 1.00 0.00 C ATOM 1008 CG GLU A 65 7.122 11.023 -4.167 1.00 0.00 C ATOM 1009 CD GLU A 65 7.069 11.175 -2.637 1.00 0.00 C ATOM 1010 OE1 GLU A 65 7.925 10.579 -2.004 1.00 0.00 O ATOM 1011 OE2 GLU A 65 6.179 11.878 -2.185 1.00 0.00 O ATOM 0 H GLU A 65 7.413 9.028 -7.016 1.00 0.00 H new ATOM 0 HA GLU A 65 8.274 8.649 -4.148 1.00 0.00 H new ATOM 0 HB2 GLU A 65 5.782 9.855 -5.420 1.00 0.00 H new ATOM 0 HB3 GLU A 65 5.824 9.329 -3.749 1.00 0.00 H new ATOM 0 HG2 GLU A 65 8.156 11.035 -4.510 1.00 0.00 H new ATOM 0 HG3 GLU A 65 6.617 11.862 -4.646 1.00 0.00 H new ATOM 1018 N ARG A 66 6.566 6.677 -3.903 1.00 0.00 N ATOM 1019 CA ARG A 66 5.961 5.309 -3.884 1.00 0.00 C ATOM 1020 C ARG A 66 4.906 5.227 -2.777 1.00 0.00 C ATOM 1021 O ARG A 66 5.010 5.894 -1.765 1.00 0.00 O ATOM 1022 CB ARG A 66 7.073 4.260 -3.635 1.00 0.00 C ATOM 1023 CG ARG A 66 7.750 4.511 -2.266 1.00 0.00 C ATOM 1024 CD ARG A 66 8.993 3.604 -2.109 1.00 0.00 C ATOM 1025 NE ARG A 66 8.745 2.633 -1.001 1.00 0.00 N ATOM 1026 CZ ARG A 66 9.086 2.929 0.226 1.00 0.00 C ATOM 1027 NH1 ARG A 66 10.343 2.860 0.570 1.00 0.00 N ATOM 1028 NH2 ARG A 66 8.157 3.284 1.070 1.00 0.00 N ATOM 0 H ARG A 66 6.708 7.094 -2.983 1.00 0.00 H new ATOM 0 HA ARG A 66 5.484 5.107 -4.843 1.00 0.00 H new ATOM 0 HB2 ARG A 66 6.648 3.257 -3.660 1.00 0.00 H new ATOM 0 HB3 ARG A 66 7.816 4.311 -4.431 1.00 0.00 H new ATOM 0 HG2 ARG A 66 8.042 5.558 -2.183 1.00 0.00 H new ATOM 0 HG3 ARG A 66 7.043 4.313 -1.461 1.00 0.00 H new ATOM 0 HD2 ARG A 66 9.192 3.072 -3.039 1.00 0.00 H new ATOM 0 HD3 ARG A 66 9.875 4.207 -1.892 1.00 0.00 H new ATOM 0 HE ARG A 66 8.307 1.734 -1.203 1.00 0.00 H new ATOM 0 HH11 ARG A 66 11.044 2.578 -0.115 1.00 0.00 H new ATOM 0 HH12 ARG A 66 10.624 3.088 1.524 1.00 0.00 H new ATOM 0 HH21 ARG A 66 7.184 3.327 0.769 1.00 0.00 H new ATOM 0 HH22 ARG A 66 8.404 3.519 2.031 1.00 0.00 H new ATOM 1042 N GLY A 67 3.921 4.402 -3.015 1.00 0.00 N ATOM 1043 CA GLY A 67 2.904 4.121 -1.959 1.00 0.00 C ATOM 1044 C GLY A 67 1.832 3.159 -2.459 1.00 0.00 C ATOM 1045 O GLY A 67 2.103 2.261 -3.235 1.00 0.00 O ATOM 0 H GLY A 67 3.776 3.910 -3.897 1.00 0.00 H new ATOM 0 HA2 GLY A 67 3.395 3.697 -1.083 1.00 0.00 H new ATOM 0 HA3 GLY A 67 2.438 5.054 -1.643 1.00 0.00 H new ATOM 1049 N ASP A 68 0.637 3.394 -1.981 1.00 0.00 N ATOM 1050 CA ASP A 68 -0.507 2.471 -2.254 1.00 0.00 C ATOM 1051 C ASP A 68 -1.545 3.226 -3.083 1.00 0.00 C ATOM 1052 O ASP A 68 -1.631 4.436 -3.020 1.00 0.00 O ATOM 1053 CB ASP A 68 -1.151 2.008 -0.919 1.00 0.00 C ATOM 1054 CG ASP A 68 -0.111 1.918 0.219 1.00 0.00 C ATOM 1055 OD1 ASP A 68 0.893 1.258 0.000 1.00 0.00 O ATOM 1056 OD2 ASP A 68 -0.380 2.515 1.249 1.00 0.00 O ATOM 0 H ASP A 68 0.401 4.201 -1.403 1.00 0.00 H new ATOM 0 HA ASP A 68 -0.152 1.593 -2.794 1.00 0.00 H new ATOM 0 HB2 ASP A 68 -1.940 2.704 -0.636 1.00 0.00 H new ATOM 0 HB3 ASP A 68 -1.620 1.034 -1.060 1.00 0.00 H new ATOM 1061 N PHE A 69 -2.301 2.473 -3.837 1.00 0.00 N ATOM 1062 CA PHE A 69 -3.374 3.076 -4.682 1.00 0.00 C ATOM 1063 C PHE A 69 -4.446 2.015 -4.998 1.00 0.00 C ATOM 1064 O PHE A 69 -4.105 0.861 -5.189 1.00 0.00 O ATOM 1065 CB PHE A 69 -2.736 3.614 -5.985 1.00 0.00 C ATOM 1066 CG PHE A 69 -2.118 2.469 -6.813 1.00 0.00 C ATOM 1067 CD1 PHE A 69 -0.895 1.922 -6.468 1.00 0.00 C ATOM 1068 CD2 PHE A 69 -2.786 1.976 -7.918 1.00 0.00 C ATOM 1069 CE1 PHE A 69 -0.351 0.899 -7.218 1.00 0.00 C ATOM 1070 CE2 PHE A 69 -2.245 0.955 -8.668 1.00 0.00 C ATOM 1071 CZ PHE A 69 -1.027 0.414 -8.320 1.00 0.00 C ATOM 0 H PHE A 69 -2.221 1.458 -3.904 1.00 0.00 H new ATOM 0 HA PHE A 69 -3.854 3.898 -4.151 1.00 0.00 H new ATOM 0 HB2 PHE A 69 -3.492 4.129 -6.578 1.00 0.00 H new ATOM 0 HB3 PHE A 69 -1.967 4.347 -5.742 1.00 0.00 H new ATOM 0 HD1 PHE A 69 -0.363 2.298 -5.607 1.00 0.00 H new ATOM 0 HD2 PHE A 69 -3.742 2.395 -8.196 1.00 0.00 H new ATOM 0 HE1 PHE A 69 0.604 0.477 -6.943 1.00 0.00 H new ATOM 0 HE2 PHE A 69 -2.776 0.578 -9.530 1.00 0.00 H new ATOM 0 HZ PHE A 69 -0.602 -0.387 -8.907 1.00 0.00 H new ATOM 1081 N PRO A 70 -5.702 2.407 -5.048 1.00 0.00 N ATOM 1082 CA PRO A 70 -6.802 1.485 -5.428 1.00 0.00 C ATOM 1083 C PRO A 70 -6.653 0.972 -6.871 1.00 0.00 C ATOM 1084 O PRO A 70 -5.994 1.589 -7.686 1.00 0.00 O ATOM 1085 CB PRO A 70 -8.102 2.275 -5.238 1.00 0.00 C ATOM 1086 CG PRO A 70 -7.706 3.711 -4.793 1.00 0.00 C ATOM 1087 CD PRO A 70 -6.171 3.787 -4.739 1.00 0.00 C ATOM 0 HA PRO A 70 -6.791 0.590 -4.806 1.00 0.00 H new ATOM 0 HB2 PRO A 70 -8.674 2.304 -6.165 1.00 0.00 H new ATOM 0 HB3 PRO A 70 -8.735 1.800 -4.488 1.00 0.00 H new ATOM 0 HG2 PRO A 70 -8.099 4.449 -5.493 1.00 0.00 H new ATOM 0 HG3 PRO A 70 -8.133 3.938 -3.816 1.00 0.00 H new ATOM 0 HD2 PRO A 70 -5.786 4.505 -5.463 1.00 0.00 H new ATOM 0 HD3 PRO A 70 -5.827 4.109 -3.756 1.00 0.00 H new ATOM 1095 N GLY A 71 -7.281 -0.146 -7.126 1.00 0.00 N ATOM 1096 CA GLY A 71 -7.272 -0.750 -8.493 1.00 0.00 C ATOM 1097 C GLY A 71 -8.554 -0.382 -9.250 1.00 0.00 C ATOM 1098 O GLY A 71 -9.143 -1.230 -9.893 1.00 0.00 O ATOM 0 H GLY A 71 -7.809 -0.676 -6.433 1.00 0.00 H new ATOM 0 HA2 GLY A 71 -6.402 -0.398 -9.047 1.00 0.00 H new ATOM 0 HA3 GLY A 71 -7.185 -1.834 -8.418 1.00 0.00 H new ATOM 1102 N THR A 72 -8.949 0.867 -9.154 1.00 0.00 N ATOM 1103 CA THR A 72 -10.167 1.345 -9.890 1.00 0.00 C ATOM 1104 C THR A 72 -9.933 2.677 -10.607 1.00 0.00 C ATOM 1105 O THR A 72 -10.578 2.976 -11.592 1.00 0.00 O ATOM 1106 CB THR A 72 -11.333 1.469 -8.868 1.00 0.00 C ATOM 1107 OG1 THR A 72 -12.507 1.634 -9.657 1.00 0.00 O ATOM 1108 CG2 THR A 72 -11.264 2.739 -7.966 1.00 0.00 C ATOM 0 H THR A 72 -8.479 1.579 -8.595 1.00 0.00 H new ATOM 0 HA THR A 72 -10.413 0.622 -10.668 1.00 0.00 H new ATOM 0 HB THR A 72 -11.302 0.595 -8.218 1.00 0.00 H new ATOM 0 HG1 THR A 72 -13.287 1.717 -9.069 1.00 0.00 H new ATOM 0 HG21 THR A 72 -12.114 2.747 -7.283 1.00 0.00 H new ATOM 0 HG22 THR A 72 -10.337 2.728 -7.392 1.00 0.00 H new ATOM 0 HG23 THR A 72 -11.293 3.631 -8.591 1.00 0.00 H new ATOM 1116 N TYR A 73 -9.009 3.428 -10.076 1.00 0.00 N ATOM 1117 CA TYR A 73 -8.693 4.781 -10.633 1.00 0.00 C ATOM 1118 C TYR A 73 -7.547 4.689 -11.646 1.00 0.00 C ATOM 1119 O TYR A 73 -7.113 5.690 -12.183 1.00 0.00 O ATOM 1120 CB TYR A 73 -8.309 5.719 -9.461 1.00 0.00 C ATOM 1121 CG TYR A 73 -9.561 6.503 -9.042 1.00 0.00 C ATOM 1122 CD1 TYR A 73 -10.053 7.508 -9.853 1.00 0.00 C ATOM 1123 CD2 TYR A 73 -10.214 6.214 -7.861 1.00 0.00 C ATOM 1124 CE1 TYR A 73 -11.180 8.211 -9.491 1.00 0.00 C ATOM 1125 CE2 TYR A 73 -11.343 6.916 -7.498 1.00 0.00 C ATOM 1126 CZ TYR A 73 -11.833 7.919 -8.311 1.00 0.00 C ATOM 1127 OH TYR A 73 -12.964 8.623 -7.948 1.00 0.00 O ATOM 0 H TYR A 73 -8.449 3.160 -9.267 1.00 0.00 H new ATOM 0 HA TYR A 73 -9.565 5.179 -11.152 1.00 0.00 H new ATOM 0 HB2 TYR A 73 -7.925 5.140 -8.621 1.00 0.00 H new ATOM 0 HB3 TYR A 73 -7.517 6.403 -9.766 1.00 0.00 H new ATOM 0 HD1 TYR A 73 -9.549 7.744 -10.779 1.00 0.00 H new ATOM 0 HD2 TYR A 73 -9.838 5.433 -7.217 1.00 0.00 H new ATOM 0 HE1 TYR A 73 -11.555 8.994 -10.133 1.00 0.00 H new ATOM 0 HE2 TYR A 73 -11.847 6.680 -6.573 1.00 0.00 H new ATOM 0 HH TYR A 73 -13.297 8.287 -7.089 1.00 0.00 H new ATOM 1137 N VAL A 74 -7.101 3.478 -11.871 1.00 0.00 N ATOM 1138 CA VAL A 74 -5.951 3.220 -12.788 1.00 0.00 C ATOM 1139 C VAL A 74 -6.397 2.259 -13.901 1.00 0.00 C ATOM 1140 O VAL A 74 -7.554 1.886 -13.974 1.00 0.00 O ATOM 1141 CB VAL A 74 -4.786 2.617 -11.947 1.00 0.00 C ATOM 1142 CG1 VAL A 74 -4.395 3.606 -10.804 1.00 0.00 C ATOM 1143 CG2 VAL A 74 -5.192 1.229 -11.349 1.00 0.00 C ATOM 0 H VAL A 74 -7.496 2.639 -11.447 1.00 0.00 H new ATOM 0 HA VAL A 74 -5.608 4.141 -13.259 1.00 0.00 H new ATOM 0 HB VAL A 74 -3.926 2.465 -12.600 1.00 0.00 H new ATOM 0 HG11 VAL A 74 -3.580 3.181 -10.218 1.00 0.00 H new ATOM 0 HG12 VAL A 74 -4.075 4.554 -11.237 1.00 0.00 H new ATOM 0 HG13 VAL A 74 -5.257 3.775 -10.158 1.00 0.00 H new ATOM 0 HG21 VAL A 74 -4.363 0.827 -10.766 1.00 0.00 H new ATOM 0 HG22 VAL A 74 -6.063 1.351 -10.705 1.00 0.00 H new ATOM 0 HG23 VAL A 74 -5.433 0.540 -12.159 1.00 0.00 H new ATOM 1153 N GLU A 75 -5.462 1.890 -14.737 1.00 0.00 N ATOM 1154 CA GLU A 75 -5.741 0.901 -15.824 1.00 0.00 C ATOM 1155 C GLU A 75 -4.451 0.138 -16.115 1.00 0.00 C ATOM 1156 O GLU A 75 -3.485 0.718 -16.573 1.00 0.00 O ATOM 1157 CB GLU A 75 -6.225 1.674 -17.063 1.00 0.00 C ATOM 1158 CG GLU A 75 -6.438 0.726 -18.264 1.00 0.00 C ATOM 1159 CD GLU A 75 -7.419 1.392 -19.245 1.00 0.00 C ATOM 1160 OE1 GLU A 75 -6.953 2.247 -19.982 1.00 0.00 O ATOM 1161 OE2 GLU A 75 -8.579 1.014 -19.205 1.00 0.00 O ATOM 0 H GLU A 75 -4.503 2.236 -14.713 1.00 0.00 H new ATOM 0 HA GLU A 75 -6.512 0.187 -15.534 1.00 0.00 H new ATOM 0 HB2 GLU A 75 -7.158 2.189 -16.832 1.00 0.00 H new ATOM 0 HB3 GLU A 75 -5.495 2.440 -17.326 1.00 0.00 H new ATOM 0 HG2 GLU A 75 -5.488 0.522 -18.758 1.00 0.00 H new ATOM 0 HG3 GLU A 75 -6.833 -0.232 -17.925 1.00 0.00 H new ATOM 1168 N TYR A 76 -4.478 -1.141 -15.842 1.00 0.00 N ATOM 1169 CA TYR A 76 -3.361 -2.047 -16.256 1.00 0.00 C ATOM 1170 C TYR A 76 -3.024 -1.797 -17.737 1.00 0.00 C ATOM 1171 O TYR A 76 -3.891 -1.925 -18.580 1.00 0.00 O ATOM 1172 CB TYR A 76 -3.812 -3.516 -16.044 1.00 0.00 C ATOM 1173 CG TYR A 76 -2.713 -4.345 -15.365 1.00 0.00 C ATOM 1174 CD1 TYR A 76 -1.417 -4.327 -15.844 1.00 0.00 C ATOM 1175 CD2 TYR A 76 -3.012 -5.127 -14.266 1.00 0.00 C ATOM 1176 CE1 TYR A 76 -0.438 -5.079 -15.234 1.00 0.00 C ATOM 1177 CE2 TYR A 76 -2.032 -5.878 -13.657 1.00 0.00 C ATOM 1178 CZ TYR A 76 -0.738 -5.861 -14.136 1.00 0.00 C ATOM 1179 OH TYR A 76 0.233 -6.623 -13.524 1.00 0.00 O ATOM 0 H TYR A 76 -5.237 -1.604 -15.342 1.00 0.00 H new ATOM 0 HA TYR A 76 -2.470 -1.852 -15.659 1.00 0.00 H new ATOM 0 HB2 TYR A 76 -4.715 -3.537 -15.434 1.00 0.00 H new ATOM 0 HB3 TYR A 76 -4.066 -3.963 -17.005 1.00 0.00 H new ATOM 0 HD1 TYR A 76 -1.170 -3.719 -16.702 1.00 0.00 H new ATOM 0 HD2 TYR A 76 -4.021 -5.149 -13.882 1.00 0.00 H new ATOM 0 HE1 TYR A 76 0.572 -5.057 -15.617 1.00 0.00 H new ATOM 0 HE2 TYR A 76 -2.278 -6.485 -12.798 1.00 0.00 H new ATOM 0 HH TYR A 76 -0.088 -6.918 -12.646 1.00 0.00 H new ATOM 1189 N ILE A 77 -1.791 -1.448 -18.011 1.00 0.00 N ATOM 1190 CA ILE A 77 -1.368 -1.241 -19.438 1.00 0.00 C ATOM 1191 C ILE A 77 -0.737 -2.516 -19.986 1.00 0.00 C ATOM 1192 O ILE A 77 -1.126 -2.979 -21.043 1.00 0.00 O ATOM 1193 CB ILE A 77 -0.326 -0.077 -19.559 1.00 0.00 C ATOM 1194 CG1 ILE A 77 0.576 0.045 -18.295 1.00 0.00 C ATOM 1195 CG2 ILE A 77 -1.065 1.257 -19.803 1.00 0.00 C ATOM 1196 CD1 ILE A 77 1.900 0.747 -18.653 1.00 0.00 C ATOM 0 H ILE A 77 -1.060 -1.297 -17.315 1.00 0.00 H new ATOM 0 HA ILE A 77 -2.259 -0.983 -20.011 1.00 0.00 H new ATOM 0 HB ILE A 77 0.325 -0.307 -20.402 1.00 0.00 H new ATOM 0 HG12 ILE A 77 0.055 0.608 -17.520 1.00 0.00 H new ATOM 0 HG13 ILE A 77 0.779 -0.945 -17.887 1.00 0.00 H new ATOM 0 HG21 ILE A 77 -0.339 2.065 -19.887 1.00 0.00 H new ATOM 0 HG22 ILE A 77 -1.642 1.190 -20.726 1.00 0.00 H new ATOM 0 HG23 ILE A 77 -1.737 1.458 -18.969 1.00 0.00 H new ATOM 0 HD11 ILE A 77 2.522 0.827 -17.762 1.00 0.00 H new ATOM 0 HD12 ILE A 77 2.426 0.167 -19.412 1.00 0.00 H new ATOM 0 HD13 ILE A 77 1.690 1.744 -19.039 1.00 0.00 H new ATOM 1208 N GLY A 78 0.214 -3.046 -19.257 1.00 0.00 N ATOM 1209 CA GLY A 78 0.889 -4.275 -19.745 1.00 0.00 C ATOM 1210 C GLY A 78 1.700 -4.918 -18.635 1.00 0.00 C ATOM 1211 O GLY A 78 2.054 -4.305 -17.647 1.00 0.00 O ATOM 0 H GLY A 78 0.544 -2.685 -18.362 1.00 0.00 H new ATOM 0 HA2 GLY A 78 0.146 -4.981 -20.115 1.00 0.00 H new ATOM 0 HA3 GLY A 78 1.541 -4.029 -20.583 1.00 0.00 H new ATOM 1215 N ARG A 79 1.950 -6.172 -18.881 1.00 0.00 N ATOM 1216 CA ARG A 79 2.834 -6.994 -18.020 1.00 0.00 C ATOM 1217 C ARG A 79 3.834 -7.663 -18.962 1.00 0.00 C ATOM 1218 O ARG A 79 3.443 -8.330 -19.902 1.00 0.00 O ATOM 1219 CB ARG A 79 1.931 -8.023 -17.251 1.00 0.00 C ATOM 1220 CG ARG A 79 1.279 -9.131 -18.144 1.00 0.00 C ATOM 1221 CD ARG A 79 0.409 -8.532 -19.275 1.00 0.00 C ATOM 1222 NE ARG A 79 -0.608 -9.542 -19.698 1.00 0.00 N ATOM 1223 CZ ARG A 79 -1.304 -9.348 -20.789 1.00 0.00 C ATOM 1224 NH1 ARG A 79 -1.824 -8.173 -21.023 1.00 0.00 N ATOM 1225 NH2 ARG A 79 -1.460 -10.343 -21.618 1.00 0.00 N ATOM 0 H ARG A 79 1.560 -6.678 -19.677 1.00 0.00 H new ATOM 0 HA ARG A 79 3.382 -6.423 -17.270 1.00 0.00 H new ATOM 0 HB2 ARG A 79 2.532 -8.506 -16.481 1.00 0.00 H new ATOM 0 HB3 ARG A 79 1.138 -7.477 -16.740 1.00 0.00 H new ATOM 0 HG2 ARG A 79 2.062 -9.752 -18.580 1.00 0.00 H new ATOM 0 HG3 ARG A 79 0.665 -9.782 -17.522 1.00 0.00 H new ATOM 0 HD2 ARG A 79 -0.085 -7.624 -18.929 1.00 0.00 H new ATOM 0 HD3 ARG A 79 1.035 -8.251 -20.122 1.00 0.00 H new ATOM 0 HE ARG A 79 -0.759 -10.381 -19.138 1.00 0.00 H new ATOM 0 HH11 ARG A 79 -1.687 -7.413 -20.357 1.00 0.00 H new ATOM 0 HH12 ARG A 79 -2.367 -8.016 -21.872 1.00 0.00 H new ATOM 0 HH21 ARG A 79 -1.043 -11.250 -21.410 1.00 0.00 H new ATOM 0 HH22 ARG A 79 -1.999 -10.214 -22.474 1.00 0.00 H new