USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 196 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 4 CYS SG : rot 172:sc= -2.11 USER MOD Set 1.2: A 9 CYS SG : rot -148:sc= 0.318 USER MOD Set 1.3: A 22 HIS : no HE2:sc= -11.7! C(o=-20!,f=-17!) USER MOD Set 1.4: A 26 HIS : no HE2:sc= -6.96! C(o=-20!,f=-23!) USER MOD Single : A 3 GLN : amide:sc= -0.0143 K(o=-0.014,f=-1.8!) USER MOD Single : A 5 THR OG1 : rot -57:sc= -0.0806! USER MOD Single : A 8 CYS SG : rot -14:sc= 0.716 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 103:sc= 0.0785 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot -6:sc= -1.68 USER MOD ----------------------------------------------------------------- ATOM 21 N GLN A 3 26.748 -0.765 -3.118 1.00 0.00 N ATOM 22 CA GLN A 3 26.717 -2.130 -2.518 1.00 0.00 C ATOM 23 C GLN A 3 26.328 -2.034 -1.039 1.00 0.00 C ATOM 24 O GLN A 3 26.613 -1.054 -0.381 1.00 0.00 O ATOM 25 CB GLN A 3 28.142 -2.663 -2.666 1.00 0.00 C ATOM 26 CG GLN A 3 28.247 -4.034 -1.995 1.00 0.00 C ATOM 27 CD GLN A 3 29.591 -4.674 -2.346 1.00 0.00 C ATOM 28 OE1 GLN A 3 30.255 -4.252 -3.272 1.00 0.00 O ATOM 29 NE2 GLN A 3 30.024 -5.682 -1.639 1.00 0.00 N ATOM 0 HA GLN A 3 25.991 -2.783 -3.002 1.00 0.00 H new ATOM 0 HB2 GLN A 3 28.404 -2.742 -3.721 1.00 0.00 H new ATOM 0 HB3 GLN A 3 28.850 -1.969 -2.212 1.00 0.00 H new ATOM 0 HG2 GLN A 3 28.154 -3.929 -0.914 1.00 0.00 H new ATOM 0 HG3 GLN A 3 27.430 -4.675 -2.325 1.00 0.00 H new ATOM 0 HE21 GLN A 3 29.467 -6.036 -0.862 1.00 0.00 H new ATOM 0 HE22 GLN A 3 30.920 -6.115 -1.864 1.00 0.00 H new ATOM 38 N CYS A 4 25.693 -3.040 -0.504 1.00 0.00 N ATOM 39 CA CYS A 4 25.313 -2.984 0.937 1.00 0.00 C ATOM 40 C CYS A 4 26.370 -3.688 1.790 1.00 0.00 C ATOM 41 O CYS A 4 27.184 -4.442 1.295 1.00 0.00 O ATOM 42 CB CYS A 4 23.984 -3.727 1.040 1.00 0.00 C ATOM 43 SG CYS A 4 23.424 -3.704 2.761 1.00 0.00 S ATOM 0 H CYS A 4 25.422 -3.891 -0.996 1.00 0.00 H new ATOM 0 HA CYS A 4 25.235 -1.957 1.293 1.00 0.00 H new ATOM 0 HB2 CYS A 4 23.240 -3.258 0.396 1.00 0.00 H new ATOM 0 HB3 CYS A 4 24.100 -4.755 0.696 1.00 0.00 H new ATOM 0 HG CYS A 4 22.214 -4.174 2.830 1.00 0.00 H new ATOM 48 N THR A 5 26.354 -3.455 3.072 1.00 0.00 N ATOM 49 CA THR A 5 27.344 -4.115 3.970 1.00 0.00 C ATOM 50 C THR A 5 26.871 -4.001 5.416 1.00 0.00 C ATOM 51 O THR A 5 27.648 -3.787 6.326 1.00 0.00 O ATOM 52 CB THR A 5 28.652 -3.349 3.764 1.00 0.00 C ATOM 53 OG1 THR A 5 28.733 -2.901 2.419 1.00 0.00 O ATOM 54 CG2 THR A 5 29.837 -4.266 4.070 1.00 0.00 C ATOM 0 H THR A 5 25.695 -2.833 3.540 1.00 0.00 H new ATOM 0 HA THR A 5 27.468 -5.175 3.751 1.00 0.00 H new ATOM 0 HB THR A 5 28.677 -2.490 4.434 1.00 0.00 H new ATOM 0 HG1 THR A 5 28.656 -3.668 1.814 1.00 0.00 H new ATOM 0 HG21 THR A 5 30.768 -3.719 3.923 1.00 0.00 H new ATOM 0 HG22 THR A 5 29.776 -4.607 5.104 1.00 0.00 H new ATOM 0 HG23 THR A 5 29.813 -5.127 3.402 1.00 0.00 H new ATOM 62 N PHE A 6 25.592 -4.127 5.627 1.00 0.00 N ATOM 63 CA PHE A 6 25.044 -4.012 7.004 1.00 0.00 C ATOM 64 C PHE A 6 24.182 -5.224 7.360 1.00 0.00 C ATOM 65 O PHE A 6 23.455 -5.748 6.539 1.00 0.00 O ATOM 66 CB PHE A 6 24.178 -2.760 6.962 1.00 0.00 C ATOM 67 CG PHE A 6 23.386 -2.653 8.243 1.00 0.00 C ATOM 68 CD1 PHE A 6 23.923 -1.976 9.345 1.00 0.00 C ATOM 69 CD2 PHE A 6 22.113 -3.232 8.330 1.00 0.00 C ATOM 70 CE1 PHE A 6 23.188 -1.877 10.532 1.00 0.00 C ATOM 71 CE2 PHE A 6 21.379 -3.132 9.518 1.00 0.00 C ATOM 72 CZ PHE A 6 21.916 -2.455 10.619 1.00 0.00 C ATOM 0 H PHE A 6 24.899 -4.306 4.900 1.00 0.00 H new ATOM 0 HA PHE A 6 25.836 -3.962 7.752 1.00 0.00 H new ATOM 0 HB2 PHE A 6 24.803 -1.876 6.834 1.00 0.00 H new ATOM 0 HB3 PHE A 6 23.503 -2.800 6.107 1.00 0.00 H new ATOM 0 HD1 PHE A 6 24.904 -1.530 9.279 1.00 0.00 H new ATOM 0 HD2 PHE A 6 21.698 -3.755 7.481 1.00 0.00 H new ATOM 0 HE1 PHE A 6 23.602 -1.354 11.381 1.00 0.00 H new ATOM 0 HE2 PHE A 6 20.398 -3.578 9.585 1.00 0.00 H new ATOM 0 HZ PHE A 6 21.349 -2.379 11.535 1.00 0.00 H new ATOM 96 N CYS A 8 22.466 -8.755 7.976 1.00 0.00 N ATOM 97 CA CYS A 8 22.506 -9.920 7.037 1.00 0.00 C ATOM 98 C CYS A 8 21.863 -9.516 5.708 1.00 0.00 C ATOM 99 O CYS A 8 21.754 -10.305 4.791 1.00 0.00 O ATOM 100 CB CYS A 8 21.693 -11.019 7.720 1.00 0.00 C ATOM 101 SG CYS A 8 20.504 -10.227 8.810 1.00 0.00 S ATOM 0 HA CYS A 8 23.521 -10.255 6.823 1.00 0.00 H new ATOM 0 HB2 CYS A 8 21.182 -11.633 6.978 1.00 0.00 H new ATOM 0 HB3 CYS A 8 22.347 -11.682 8.286 1.00 0.00 H new ATOM 0 HG CYS A 8 20.827 -8.978 8.970 1.00 0.00 H new ATOM 105 N CYS A 9 21.445 -8.280 5.598 1.00 0.00 N ATOM 106 CA CYS A 9 20.820 -7.808 4.335 1.00 0.00 C ATOM 107 C CYS A 9 21.879 -7.774 3.238 1.00 0.00 C ATOM 108 O CYS A 9 21.768 -8.443 2.230 1.00 0.00 O ATOM 109 CB CYS A 9 20.321 -6.393 4.651 1.00 0.00 C ATOM 110 SG CYS A 9 20.044 -5.474 3.112 1.00 0.00 S ATOM 0 H CYS A 9 21.512 -7.578 6.335 1.00 0.00 H new ATOM 0 HA CYS A 9 20.011 -8.451 3.990 1.00 0.00 H new ATOM 0 HB2 CYS A 9 19.396 -6.445 5.225 1.00 0.00 H new ATOM 0 HB3 CYS A 9 21.051 -5.871 5.270 1.00 0.00 H new ATOM 0 HG CYS A 9 20.284 -4.212 3.311 1.00 0.00 H new ATOM 115 N GLY A 10 22.908 -6.999 3.441 1.00 0.00 N ATOM 116 CA GLY A 10 23.993 -6.910 2.420 1.00 0.00 C ATOM 117 C GLY A 10 23.389 -6.918 1.011 1.00 0.00 C ATOM 118 O GLY A 10 23.802 -7.673 0.154 1.00 0.00 O ATOM 0 H GLY A 10 23.046 -6.422 4.271 1.00 0.00 H new ATOM 0 HA2 GLY A 10 24.572 -5.999 2.571 1.00 0.00 H new ATOM 0 HA3 GLY A 10 24.681 -7.748 2.534 1.00 0.00 H new ATOM 122 N LYS A 11 22.419 -6.078 0.762 1.00 0.00 N ATOM 123 CA LYS A 11 21.796 -6.035 -0.594 1.00 0.00 C ATOM 124 C LYS A 11 22.746 -5.372 -1.595 1.00 0.00 C ATOM 125 O LYS A 11 23.890 -5.096 -1.298 1.00 0.00 O ATOM 126 CB LYS A 11 20.531 -5.195 -0.421 1.00 0.00 C ATOM 127 CG LYS A 11 19.311 -6.116 -0.354 1.00 0.00 C ATOM 128 CD LYS A 11 18.958 -6.599 -1.762 1.00 0.00 C ATOM 129 CE LYS A 11 18.096 -5.545 -2.462 1.00 0.00 C ATOM 130 NZ LYS A 11 17.354 -6.293 -3.515 1.00 0.00 N ATOM 0 H LYS A 11 22.031 -5.420 1.438 1.00 0.00 H new ATOM 0 HA LYS A 11 21.577 -7.031 -0.978 1.00 0.00 H new ATOM 0 HB2 LYS A 11 20.600 -4.598 0.489 1.00 0.00 H new ATOM 0 HB3 LYS A 11 20.428 -4.498 -1.253 1.00 0.00 H new ATOM 0 HG2 LYS A 11 19.521 -6.968 0.292 1.00 0.00 H new ATOM 0 HG3 LYS A 11 18.465 -5.585 0.083 1.00 0.00 H new ATOM 0 HD2 LYS A 11 19.868 -6.779 -2.335 1.00 0.00 H new ATOM 0 HD3 LYS A 11 18.422 -7.546 -1.709 1.00 0.00 H new ATOM 0 HE2 LYS A 11 17.412 -5.066 -1.762 1.00 0.00 H new ATOM 0 HE3 LYS A 11 18.711 -4.757 -2.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 16.740 -5.637 -4.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 18.031 -6.733 -4.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 16.772 -7.032 -3.071 1.00 0.00 H new ATOM 144 N ARG A 12 22.279 -5.118 -2.783 1.00 0.00 N ATOM 145 CA ARG A 12 23.154 -4.474 -3.806 1.00 0.00 C ATOM 146 C ARG A 12 22.635 -3.072 -4.141 1.00 0.00 C ATOM 147 O ARG A 12 21.451 -2.866 -4.321 1.00 0.00 O ATOM 148 CB ARG A 12 23.068 -5.385 -5.030 1.00 0.00 C ATOM 149 CG ARG A 12 24.465 -5.897 -5.385 1.00 0.00 C ATOM 150 CD ARG A 12 24.709 -7.239 -4.689 1.00 0.00 C ATOM 151 NE ARG A 12 26.162 -7.244 -4.364 1.00 0.00 N ATOM 152 CZ ARG A 12 26.626 -8.066 -3.463 1.00 0.00 C ATOM 153 NH1 ARG A 12 26.526 -9.355 -3.642 1.00 0.00 N ATOM 154 NH2 ARG A 12 27.189 -7.599 -2.382 1.00 0.00 N ATOM 0 H ARG A 12 21.330 -5.327 -3.093 1.00 0.00 H new ATOM 0 HA ARG A 12 24.180 -4.356 -3.457 1.00 0.00 H new ATOM 0 HB2 ARG A 12 22.403 -6.224 -4.826 1.00 0.00 H new ATOM 0 HB3 ARG A 12 22.644 -4.840 -5.873 1.00 0.00 H new ATOM 0 HG2 ARG A 12 24.558 -6.013 -6.465 1.00 0.00 H new ATOM 0 HG3 ARG A 12 25.219 -5.173 -5.076 1.00 0.00 H new ATOM 0 HD2 ARG A 12 24.102 -7.333 -3.788 1.00 0.00 H new ATOM 0 HD3 ARG A 12 24.447 -8.074 -5.338 1.00 0.00 H new ATOM 0 HE ARG A 12 26.795 -6.605 -4.846 1.00 0.00 H new ATOM 0 HH11 ARG A 12 26.085 -9.720 -4.486 1.00 0.00 H new ATOM 0 HH12 ARG A 12 26.889 -9.997 -2.938 1.00 0.00 H new ATOM 0 HH21 ARG A 12 27.266 -6.592 -2.242 1.00 0.00 H new ATOM 0 HH22 ARG A 12 27.552 -8.241 -1.678 1.00 0.00 H new ATOM 168 N PHE A 13 23.510 -2.107 -4.230 1.00 0.00 N ATOM 169 CA PHE A 13 23.061 -0.725 -4.557 1.00 0.00 C ATOM 170 C PHE A 13 23.382 -0.396 -6.015 1.00 0.00 C ATOM 171 O PHE A 13 24.419 -0.761 -6.532 1.00 0.00 O ATOM 172 CB PHE A 13 23.842 0.191 -3.614 1.00 0.00 C ATOM 173 CG PHE A 13 23.585 -0.209 -2.178 1.00 0.00 C ATOM 174 CD1 PHE A 13 22.476 -1.001 -1.857 1.00 0.00 C ATOM 175 CD2 PHE A 13 24.455 0.218 -1.168 1.00 0.00 C ATOM 176 CE1 PHE A 13 22.237 -1.365 -0.528 1.00 0.00 C ATOM 177 CE2 PHE A 13 24.216 -0.146 0.162 1.00 0.00 C ATOM 178 CZ PHE A 13 23.107 -0.937 0.482 1.00 0.00 C ATOM 0 H PHE A 13 24.514 -2.216 -4.091 1.00 0.00 H new ATOM 0 HA PHE A 13 21.985 -0.605 -4.433 1.00 0.00 H new ATOM 0 HB2 PHE A 13 24.908 0.129 -3.833 1.00 0.00 H new ATOM 0 HB3 PHE A 13 23.544 1.228 -3.771 1.00 0.00 H new ATOM 0 HD1 PHE A 13 21.805 -1.331 -2.636 1.00 0.00 H new ATOM 0 HD2 PHE A 13 25.311 0.829 -1.415 1.00 0.00 H new ATOM 0 HE1 PHE A 13 21.382 -1.976 -0.281 1.00 0.00 H new ATOM 0 HE2 PHE A 13 24.887 0.184 0.941 1.00 0.00 H new ATOM 0 HZ PHE A 13 22.922 -1.217 1.508 1.00 0.00 H new ATOM 188 N SER A 14 22.498 0.289 -6.683 1.00 0.00 N ATOM 189 CA SER A 14 22.750 0.644 -8.109 1.00 0.00 C ATOM 190 C SER A 14 23.363 2.044 -8.202 1.00 0.00 C ATOM 191 O SER A 14 24.394 2.242 -8.813 1.00 0.00 O ATOM 192 CB SER A 14 21.374 0.616 -8.773 1.00 0.00 C ATOM 193 OG SER A 14 21.529 0.386 -10.167 1.00 0.00 O ATOM 0 H SER A 14 21.611 0.619 -6.304 1.00 0.00 H new ATOM 0 HA SER A 14 23.448 -0.042 -8.590 1.00 0.00 H new ATOM 0 HB2 SER A 14 20.760 -0.168 -8.330 1.00 0.00 H new ATOM 0 HB3 SER A 14 20.857 1.560 -8.604 1.00 0.00 H new ATOM 0 HG SER A 14 20.648 0.366 -10.595 1.00 0.00 H new ATOM 199 N LEU A 15 22.735 3.015 -7.598 1.00 0.00 N ATOM 200 CA LEU A 15 23.281 4.402 -7.647 1.00 0.00 C ATOM 201 C LEU A 15 22.998 5.124 -6.328 1.00 0.00 C ATOM 202 O LEU A 15 22.412 4.570 -5.419 1.00 0.00 O ATOM 203 CB LEU A 15 22.541 5.079 -8.801 1.00 0.00 C ATOM 204 CG LEU A 15 23.486 6.044 -9.519 1.00 0.00 C ATOM 205 CD1 LEU A 15 24.701 5.277 -10.041 1.00 0.00 C ATOM 206 CD2 LEU A 15 22.752 6.695 -10.694 1.00 0.00 C ATOM 0 H LEU A 15 21.867 2.909 -7.072 1.00 0.00 H new ATOM 0 HA LEU A 15 24.361 4.418 -7.793 1.00 0.00 H new ATOM 0 HB2 LEU A 15 22.171 4.328 -9.500 1.00 0.00 H new ATOM 0 HB3 LEU A 15 21.672 5.618 -8.423 1.00 0.00 H new ATOM 0 HG LEU A 15 23.816 6.815 -8.822 1.00 0.00 H new ATOM 0 HD11 LEU A 15 25.374 5.965 -10.552 1.00 0.00 H new ATOM 0 HD12 LEU A 15 25.224 4.812 -9.205 1.00 0.00 H new ATOM 0 HD13 LEU A 15 24.373 4.506 -10.738 1.00 0.00 H new ATOM 0 HD21 LEU A 15 23.424 7.383 -11.207 1.00 0.00 H new ATOM 0 HD22 LEU A 15 22.423 5.923 -11.390 1.00 0.00 H new ATOM 0 HD23 LEU A 15 21.886 7.243 -10.323 1.00 0.00 H new ATOM 218 N ASP A 16 23.412 6.355 -6.214 1.00 0.00 N ATOM 219 CA ASP A 16 23.172 7.110 -4.951 1.00 0.00 C ATOM 220 C ASP A 16 21.689 7.057 -4.575 1.00 0.00 C ATOM 221 O ASP A 16 21.333 6.676 -3.478 1.00 0.00 O ATOM 222 CB ASP A 16 23.612 8.541 -5.261 1.00 0.00 C ATOM 223 CG ASP A 16 22.997 9.505 -4.244 1.00 0.00 C ATOM 224 OD1 ASP A 16 21.788 9.668 -4.267 1.00 0.00 O ATOM 225 OD2 ASP A 16 23.746 10.064 -3.459 1.00 0.00 O ATOM 0 H ASP A 16 23.907 6.872 -6.941 1.00 0.00 H new ATOM 0 HA ASP A 16 23.719 6.694 -4.105 1.00 0.00 H new ATOM 0 HB2 ASP A 16 24.699 8.611 -5.231 1.00 0.00 H new ATOM 0 HB3 ASP A 16 23.303 8.816 -6.269 1.00 0.00 H new ATOM 230 N PHE A 17 20.817 7.426 -5.470 1.00 0.00 N ATOM 231 CA PHE A 17 19.366 7.378 -5.137 1.00 0.00 C ATOM 232 C PHE A 17 19.041 6.040 -4.471 1.00 0.00 C ATOM 233 O PHE A 17 18.541 5.992 -3.365 1.00 0.00 O ATOM 234 CB PHE A 17 18.641 7.509 -6.472 1.00 0.00 C ATOM 235 CG PHE A 17 17.312 8.194 -6.259 1.00 0.00 C ATOM 236 CD1 PHE A 17 16.222 7.467 -5.766 1.00 0.00 C ATOM 237 CD2 PHE A 17 17.170 9.555 -6.554 1.00 0.00 C ATOM 238 CE1 PHE A 17 14.989 8.102 -5.568 1.00 0.00 C ATOM 239 CE2 PHE A 17 15.938 10.190 -6.356 1.00 0.00 C ATOM 240 CZ PHE A 17 14.848 9.463 -5.863 1.00 0.00 C ATOM 0 H PHE A 17 21.042 7.756 -6.409 1.00 0.00 H new ATOM 0 HA PHE A 17 19.068 8.166 -4.446 1.00 0.00 H new ATOM 0 HB2 PHE A 17 19.249 8.081 -7.173 1.00 0.00 H new ATOM 0 HB3 PHE A 17 18.488 6.524 -6.913 1.00 0.00 H new ATOM 0 HD1 PHE A 17 16.332 6.417 -5.538 1.00 0.00 H new ATOM 0 HD2 PHE A 17 18.011 10.115 -6.934 1.00 0.00 H new ATOM 0 HE1 PHE A 17 14.148 7.542 -5.188 1.00 0.00 H new ATOM 0 HE2 PHE A 17 15.829 11.240 -6.583 1.00 0.00 H new ATOM 0 HZ PHE A 17 13.898 9.953 -5.710 1.00 0.00 H new ATOM 250 N ASN A 18 19.336 4.953 -5.130 1.00 0.00 N ATOM 251 CA ASN A 18 19.059 3.621 -4.524 1.00 0.00 C ATOM 252 C ASN A 18 20.042 3.370 -3.379 1.00 0.00 C ATOM 253 O ASN A 18 19.848 2.498 -2.556 1.00 0.00 O ATOM 254 CB ASN A 18 19.278 2.615 -5.654 1.00 0.00 C ATOM 255 CG ASN A 18 17.941 1.981 -6.040 1.00 0.00 C ATOM 256 OD1 ASN A 18 17.776 0.781 -5.951 1.00 0.00 O ATOM 257 ND2 ASN A 18 16.971 2.742 -6.470 1.00 0.00 N ATOM 0 H ASN A 18 19.756 4.930 -6.059 1.00 0.00 H new ATOM 0 HA ASN A 18 18.053 3.546 -4.112 1.00 0.00 H new ATOM 0 HB2 ASN A 18 19.719 3.113 -6.518 1.00 0.00 H new ATOM 0 HB3 ASN A 18 19.980 1.844 -5.337 1.00 0.00 H new ATOM 0 HD21 ASN A 18 16.076 2.329 -6.731 1.00 0.00 H new ATOM 0 HD22 ASN A 18 17.109 3.750 -6.545 1.00 0.00 H new ATOM 264 N LEU A 19 21.097 4.138 -3.323 1.00 0.00 N ATOM 265 CA LEU A 19 22.099 3.958 -2.234 1.00 0.00 C ATOM 266 C LEU A 19 21.510 4.410 -0.898 1.00 0.00 C ATOM 267 O LEU A 19 21.523 3.683 0.075 1.00 0.00 O ATOM 268 CB LEU A 19 23.272 4.859 -2.622 1.00 0.00 C ATOM 269 CG LEU A 19 24.468 4.559 -1.718 1.00 0.00 C ATOM 270 CD1 LEU A 19 24.190 5.103 -0.315 1.00 0.00 C ATOM 271 CD2 LEU A 19 24.682 3.047 -1.638 1.00 0.00 C ATOM 0 H LEU A 19 21.308 4.884 -3.986 1.00 0.00 H new ATOM 0 HA LEU A 19 22.400 2.917 -2.120 1.00 0.00 H new ATOM 0 HB2 LEU A 19 23.541 4.694 -3.665 1.00 0.00 H new ATOM 0 HB3 LEU A 19 22.986 5.907 -2.528 1.00 0.00 H new ATOM 0 HG LEU A 19 25.360 5.032 -2.127 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.041 4.891 0.333 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.033 6.180 -0.367 1.00 0.00 H new ATOM 0 HD13 LEU A 19 23.298 4.626 0.090 1.00 0.00 H new ATOM 0 HD21 LEU A 19 25.535 2.834 -0.993 1.00 0.00 H new ATOM 0 HD22 LEU A 19 23.790 2.574 -1.227 1.00 0.00 H new ATOM 0 HD23 LEU A 19 24.874 2.653 -2.636 1.00 0.00 H new ATOM 283 N LYS A 20 20.992 5.608 -0.843 1.00 0.00 N ATOM 284 CA LYS A 20 20.403 6.101 0.434 1.00 0.00 C ATOM 285 C LYS A 20 18.991 5.545 0.602 1.00 0.00 C ATOM 286 O LYS A 20 18.571 5.208 1.691 1.00 0.00 O ATOM 287 CB LYS A 20 20.374 7.623 0.299 1.00 0.00 C ATOM 288 CG LYS A 20 21.017 8.258 1.533 1.00 0.00 C ATOM 289 CD LYS A 20 22.534 8.064 1.476 1.00 0.00 C ATOM 290 CE LYS A 20 23.223 9.430 1.449 1.00 0.00 C ATOM 291 NZ LYS A 20 24.581 9.164 0.898 1.00 0.00 N ATOM 0 H LYS A 20 20.952 6.263 -1.624 1.00 0.00 H new ATOM 0 HA LYS A 20 20.976 5.787 1.306 1.00 0.00 H new ATOM 0 HB2 LYS A 20 20.908 7.929 -0.600 1.00 0.00 H new ATOM 0 HB3 LYS A 20 19.346 7.970 0.193 1.00 0.00 H new ATOM 0 HG2 LYS A 20 20.777 9.320 1.575 1.00 0.00 H new ATOM 0 HG3 LYS A 20 20.616 7.804 2.439 1.00 0.00 H new ATOM 0 HD2 LYS A 20 22.871 7.492 2.341 1.00 0.00 H new ATOM 0 HD3 LYS A 20 22.805 7.491 0.589 1.00 0.00 H new ATOM 0 HE2 LYS A 20 22.675 10.136 0.825 1.00 0.00 H new ATOM 0 HE3 LYS A 20 23.280 9.864 2.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 25.116 10.054 0.848 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 25.081 8.494 1.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 24.495 8.758 -0.056 1.00 0.00 H new ATOM 305 N THR A 21 18.257 5.435 -0.470 1.00 0.00 N ATOM 306 CA THR A 21 16.882 4.889 -0.372 1.00 0.00 C ATOM 307 C THR A 21 16.940 3.493 0.255 1.00 0.00 C ATOM 308 O THR A 21 15.954 2.977 0.742 1.00 0.00 O ATOM 309 CB THR A 21 16.393 4.833 -1.823 1.00 0.00 C ATOM 310 OG1 THR A 21 15.829 6.088 -2.176 1.00 0.00 O ATOM 311 CG2 THR A 21 15.340 3.740 -1.981 1.00 0.00 C ATOM 0 H THR A 21 18.553 5.701 -1.409 1.00 0.00 H new ATOM 0 HA THR A 21 16.216 5.487 0.250 1.00 0.00 H new ATOM 0 HB THR A 21 17.236 4.609 -2.476 1.00 0.00 H new ATOM 0 HG1 THR A 21 16.466 6.589 -2.727 1.00 0.00 H new ATOM 0 HG21 THR A 21 15.000 3.709 -3.016 1.00 0.00 H new ATOM 0 HG22 THR A 21 15.773 2.776 -1.713 1.00 0.00 H new ATOM 0 HG23 THR A 21 14.494 3.952 -1.327 1.00 0.00 H new ATOM 319 N HIS A 22 18.094 2.882 0.246 1.00 0.00 N ATOM 320 CA HIS A 22 18.218 1.523 0.841 1.00 0.00 C ATOM 321 C HIS A 22 18.853 1.597 2.230 1.00 0.00 C ATOM 322 O HIS A 22 18.205 1.366 3.229 1.00 0.00 O ATOM 323 CB HIS A 22 19.129 0.740 -0.100 1.00 0.00 C ATOM 324 CG HIS A 22 19.442 -0.582 0.534 1.00 0.00 C ATOM 325 ND1 HIS A 22 18.746 -1.732 0.212 1.00 0.00 N ATOM 326 CD2 HIS A 22 20.341 -0.945 1.506 1.00 0.00 C ATOM 327 CE1 HIS A 22 19.225 -2.725 0.983 1.00 0.00 C ATOM 328 NE2 HIS A 22 20.198 -2.299 1.785 1.00 0.00 N ATOM 0 H HIS A 22 18.954 3.265 -0.147 1.00 0.00 H new ATOM 0 HA HIS A 22 17.242 1.052 0.954 1.00 0.00 H new ATOM 0 HB2 HIS A 22 18.642 0.592 -1.064 1.00 0.00 H new ATOM 0 HB3 HIS A 22 20.047 1.297 -0.289 1.00 0.00 H new ATOM 0 HD1 HIS A 22 18.004 -1.813 -0.484 1.00 0.00 H new ATOM 0 HD2 HIS A 22 21.049 -0.282 1.980 1.00 0.00 H new ATOM 0 HE1 HIS A 22 18.864 -3.743 0.955 1.00 0.00 H new ATOM 336 N VAL A 23 20.118 1.912 2.306 1.00 0.00 N ATOM 337 CA VAL A 23 20.779 1.984 3.644 1.00 0.00 C ATOM 338 C VAL A 23 19.873 2.701 4.653 1.00 0.00 C ATOM 339 O VAL A 23 19.987 2.507 5.847 1.00 0.00 O ATOM 340 CB VAL A 23 22.066 2.773 3.415 1.00 0.00 C ATOM 341 CG1 VAL A 23 22.918 2.063 2.361 1.00 0.00 C ATOM 342 CG2 VAL A 23 21.722 4.182 2.930 1.00 0.00 C ATOM 0 H VAL A 23 20.719 2.121 1.509 1.00 0.00 H new ATOM 0 HA VAL A 23 20.980 0.994 4.054 1.00 0.00 H new ATOM 0 HB VAL A 23 22.624 2.838 4.349 1.00 0.00 H new ATOM 0 HG11 VAL A 23 23.837 2.626 2.197 1.00 0.00 H new ATOM 0 HG12 VAL A 23 23.164 1.059 2.708 1.00 0.00 H new ATOM 0 HG13 VAL A 23 22.361 1.998 1.426 1.00 0.00 H new ATOM 0 HG21 VAL A 23 22.641 4.745 2.767 1.00 0.00 H new ATOM 0 HG22 VAL A 23 21.164 4.119 1.996 1.00 0.00 H new ATOM 0 HG23 VAL A 23 21.116 4.688 3.681 1.00 0.00 H new ATOM 352 N LYS A 24 18.976 3.527 4.185 1.00 0.00 N ATOM 353 CA LYS A 24 18.066 4.253 5.118 1.00 0.00 C ATOM 354 C LYS A 24 17.583 3.326 6.237 1.00 0.00 C ATOM 355 O LYS A 24 17.463 3.733 7.372 1.00 0.00 O ATOM 356 CB LYS A 24 16.891 4.707 4.252 1.00 0.00 C ATOM 357 CG LYS A 24 16.053 5.729 5.023 1.00 0.00 C ATOM 358 CD LYS A 24 15.330 6.647 4.035 1.00 0.00 C ATOM 359 CE LYS A 24 13.840 6.695 4.378 1.00 0.00 C ATOM 360 NZ LYS A 24 13.362 7.996 3.834 1.00 0.00 N ATOM 0 H LYS A 24 18.834 3.731 3.196 1.00 0.00 H new ATOM 0 HA LYS A 24 18.566 5.091 5.604 1.00 0.00 H new ATOM 0 HB2 LYS A 24 17.258 5.147 3.325 1.00 0.00 H new ATOM 0 HB3 LYS A 24 16.276 3.850 3.977 1.00 0.00 H new ATOM 0 HG2 LYS A 24 15.329 5.217 5.657 1.00 0.00 H new ATOM 0 HG3 LYS A 24 16.693 6.317 5.681 1.00 0.00 H new ATOM 0 HD2 LYS A 24 15.756 7.650 4.076 1.00 0.00 H new ATOM 0 HD3 LYS A 24 15.468 6.283 3.017 1.00 0.00 H new ATOM 0 HE2 LYS A 24 13.304 5.859 3.929 1.00 0.00 H new ATOM 0 HE3 LYS A 24 13.681 6.635 5.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 12.346 8.102 4.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 13.885 8.774 4.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 13.520 8.022 2.806 1.00 0.00 H new ATOM 374 N ILE A 25 17.304 2.084 5.937 1.00 0.00 N ATOM 375 CA ILE A 25 16.836 1.155 7.011 1.00 0.00 C ATOM 376 C ILE A 25 17.957 0.939 8.022 1.00 0.00 C ATOM 377 O ILE A 25 17.829 1.257 9.187 1.00 0.00 O ATOM 378 CB ILE A 25 16.511 -0.162 6.317 1.00 0.00 C ATOM 379 CG1 ILE A 25 15.760 0.103 5.012 1.00 0.00 C ATOM 380 CG2 ILE A 25 15.642 -1.022 7.236 1.00 0.00 C ATOM 381 CD1 ILE A 25 16.565 -0.474 3.851 1.00 0.00 C ATOM 0 H ILE A 25 17.378 1.675 5.006 1.00 0.00 H new ATOM 0 HA ILE A 25 15.971 1.554 7.540 1.00 0.00 H new ATOM 0 HB ILE A 25 17.441 -0.685 6.094 1.00 0.00 H new ATOM 0 HG12 ILE A 25 14.771 -0.353 5.048 1.00 0.00 H new ATOM 0 HG13 ILE A 25 15.613 1.174 4.873 1.00 0.00 H new ATOM 0 HG21 ILE A 25 15.409 -1.964 6.740 1.00 0.00 H new ATOM 0 HG22 ILE A 25 16.180 -1.223 8.162 1.00 0.00 H new ATOM 0 HG23 ILE A 25 14.716 -0.493 7.462 1.00 0.00 H new ATOM 0 HD11 ILE A 25 16.037 -0.290 2.915 1.00 0.00 H new ATOM 0 HD12 ILE A 25 17.545 0.003 3.815 1.00 0.00 H new ATOM 0 HD13 ILE A 25 16.689 -1.548 3.992 1.00 0.00 H new ATOM 393 N HIS A 26 19.066 0.414 7.580 1.00 0.00 N ATOM 394 CA HIS A 26 20.202 0.196 8.517 1.00 0.00 C ATOM 395 C HIS A 26 20.417 1.469 9.328 1.00 0.00 C ATOM 396 O HIS A 26 20.917 1.442 10.435 1.00 0.00 O ATOM 397 CB HIS A 26 21.414 -0.097 7.629 1.00 0.00 C ATOM 398 CG HIS A 26 21.041 -1.125 6.597 1.00 0.00 C ATOM 399 ND1 HIS A 26 19.917 -1.929 6.727 1.00 0.00 N ATOM 400 CD2 HIS A 26 21.622 -1.484 5.406 1.00 0.00 C ATOM 401 CE1 HIS A 26 19.859 -2.723 5.642 1.00 0.00 C ATOM 402 NE2 HIS A 26 20.873 -2.495 4.811 1.00 0.00 N ATOM 0 H HIS A 26 19.234 0.128 6.615 1.00 0.00 H new ATOM 0 HA HIS A 26 20.027 -0.621 9.217 1.00 0.00 H new ATOM 0 HB2 HIS A 26 21.751 0.818 7.142 1.00 0.00 H new ATOM 0 HB3 HIS A 26 22.244 -0.459 8.236 1.00 0.00 H new ATOM 0 HD1 HIS A 26 19.256 -1.920 7.503 1.00 0.00 H new ATOM 0 HD2 HIS A 26 22.521 -1.049 4.995 1.00 0.00 H new ATOM 0 HE1 HIS A 26 19.085 -3.455 5.467 1.00 0.00 H new ATOM 410 N THR A 27 20.022 2.585 8.783 1.00 0.00 N ATOM 411 CA THR A 27 20.177 3.866 9.516 1.00 0.00 C ATOM 412 C THR A 27 18.855 4.228 10.196 1.00 0.00 C ATOM 413 O THR A 27 18.814 5.020 11.117 1.00 0.00 O ATOM 414 CB THR A 27 20.537 4.899 8.446 1.00 0.00 C ATOM 415 OG1 THR A 27 19.406 5.133 7.618 1.00 0.00 O ATOM 416 CG2 THR A 27 21.695 4.375 7.597 1.00 0.00 C ATOM 0 H THR A 27 19.598 2.663 7.859 1.00 0.00 H new ATOM 0 HA THR A 27 20.939 3.816 10.294 1.00 0.00 H new ATOM 0 HB THR A 27 20.836 5.831 8.925 1.00 0.00 H new ATOM 0 HG1 THR A 27 18.691 4.506 7.856 1.00 0.00 H new ATOM 0 HG21 THR A 27 21.950 5.112 6.835 1.00 0.00 H new ATOM 0 HG22 THR A 27 22.561 4.196 8.234 1.00 0.00 H new ATOM 0 HG23 THR A 27 21.400 3.443 7.115 1.00 0.00 H new ATOM 424 N GLY A 28 17.770 3.652 9.747 1.00 0.00 N ATOM 425 CA GLY A 28 16.451 3.963 10.368 1.00 0.00 C ATOM 426 C GLY A 28 16.137 2.926 11.448 1.00 0.00 C ATOM 427 O GLY A 28 16.413 1.760 11.220 1.00 0.00 O ATOM 428 OXT GLY A 28 15.624 3.316 12.484 1.00 0.00 O ATOM 0 H GLY A 28 17.742 2.981 8.979 1.00 0.00 H new ATOM 0 HA2 GLY A 28 16.469 4.962 10.803 1.00 0.00 H new ATOM 0 HA3 GLY A 28 15.670 3.960 9.608 1.00 0.00 H new