USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 212 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 13 CYS SG : rot -20:sc= -0.821 USER MOD Set 1.2: A 16 CYS SG : rot -48:sc= -0.0712 USER MOD Set 1.3: A 29 HIS : no HD1:sc= -0.588 K(o=-11,f=-19!) USER MOD Set 1.4: A 33 HIS :FLIP no HD1:sc= -9.53! C(o=-12!,f=-11!) USER MOD Single : A 9 LYS NZ :NH3+ 169:sc= -0.0054 (180deg=-0.152) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0127) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 GLN : amide:sc= -1.08 K(o=-1.1,f=-2.9!) USER MOD Single : A 34 THR OG1 : rot -51:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 83 N LYS A 9 -12.831 1.968 7.573 1.00 0.00 N ATOM 84 CA LYS A 9 -11.561 2.518 7.112 1.00 0.00 C ATOM 85 C LYS A 9 -11.788 3.718 6.199 1.00 0.00 C ATOM 86 O LYS A 9 -11.934 3.584 4.984 1.00 0.00 O ATOM 87 CB LYS A 9 -10.755 1.446 6.375 1.00 0.00 C ATOM 88 CG LYS A 9 -10.372 0.264 7.248 1.00 0.00 C ATOM 89 CD LYS A 9 -9.464 -0.704 6.509 1.00 0.00 C ATOM 90 CE LYS A 9 -9.142 -1.925 7.357 1.00 0.00 C ATOM 91 NZ LYS A 9 -10.345 -2.770 7.592 1.00 0.00 N ATOM 0 HA LYS A 9 -10.998 2.850 7.985 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.336 1.086 5.526 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -9.849 1.898 5.972 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.869 0.622 8.146 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -11.273 -0.257 7.573 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -9.944 -1.020 5.583 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.539 -0.198 6.232 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.373 -2.518 6.862 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.731 -1.604 8.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.056 -3.678 8.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.991 -2.280 8.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.830 -2.943 6.688 1.00 0.00 H new ATOM 105 N PRO A 10 -11.816 4.919 6.795 1.00 0.00 N ATOM 106 CA PRO A 10 -12.022 6.166 6.052 1.00 0.00 C ATOM 107 C PRO A 10 -10.828 6.522 5.173 1.00 0.00 C ATOM 108 O PRO A 10 -10.992 6.961 4.035 1.00 0.00 O ATOM 109 CB PRO A 10 -12.203 7.211 7.156 1.00 0.00 C ATOM 110 CG PRO A 10 -11.488 6.645 8.334 1.00 0.00 C ATOM 111 CD PRO A 10 -11.649 5.153 8.239 1.00 0.00 C ATOM 0 HA PRO A 10 -12.868 6.097 5.368 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -11.783 8.173 6.863 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -13.258 7.377 7.375 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -10.435 6.925 8.323 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -11.909 7.024 9.265 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -10.778 4.629 8.633 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -12.513 4.805 8.805 1.00 0.00 H new ATOM 119 N TYR A 11 -9.628 6.328 5.708 1.00 0.00 N ATOM 120 CA TYR A 11 -8.406 6.631 4.972 1.00 0.00 C ATOM 121 C TYR A 11 -8.179 5.618 3.854 1.00 0.00 C ATOM 122 O TYR A 11 -7.676 4.519 4.088 1.00 0.00 O ATOM 123 CB TYR A 11 -7.204 6.639 5.919 1.00 0.00 C ATOM 124 CG TYR A 11 -7.427 7.455 7.173 1.00 0.00 C ATOM 125 CD1 TYR A 11 -8.079 6.911 8.272 1.00 0.00 C ATOM 126 CD2 TYR A 11 -6.986 8.770 7.257 1.00 0.00 C ATOM 127 CE1 TYR A 11 -8.285 7.653 9.419 1.00 0.00 C ATOM 128 CE2 TYR A 11 -7.186 9.519 8.400 1.00 0.00 C ATOM 129 CZ TYR A 11 -7.837 8.956 9.479 1.00 0.00 C ATOM 130 OH TYR A 11 -8.040 9.699 10.619 1.00 0.00 O ATOM 0 H TYR A 11 -9.475 5.963 6.648 1.00 0.00 H new ATOM 0 HA TYR A 11 -8.516 7.620 4.526 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -6.967 5.613 6.200 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -6.337 7.033 5.389 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -8.431 5.891 8.229 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.478 9.214 6.414 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.794 7.215 10.265 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.835 10.539 8.449 1.00 0.00 H new ATOM 0 HH TYR A 11 -7.663 10.595 10.497 1.00 0.00 H new ATOM 140 N VAL A 12 -8.552 5.998 2.636 1.00 0.00 N ATOM 141 CA VAL A 12 -8.389 5.126 1.479 1.00 0.00 C ATOM 142 C VAL A 12 -7.292 5.641 0.554 1.00 0.00 C ATOM 143 O VAL A 12 -7.208 6.838 0.278 1.00 0.00 O ATOM 144 CB VAL A 12 -9.700 4.999 0.682 1.00 0.00 C ATOM 145 CG1 VAL A 12 -9.497 4.125 -0.546 1.00 0.00 C ATOM 146 CG2 VAL A 12 -10.808 4.444 1.564 1.00 0.00 C ATOM 0 H VAL A 12 -8.969 6.904 2.425 1.00 0.00 H new ATOM 0 HA VAL A 12 -8.108 4.144 1.860 1.00 0.00 H new ATOM 0 HB VAL A 12 -9.997 5.992 0.346 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -10.435 4.047 -1.096 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -8.736 4.570 -1.187 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -9.175 3.131 -0.236 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -11.727 4.361 0.984 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -10.521 3.459 1.932 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -10.971 5.114 2.408 1.00 0.00 H new ATOM 156 N CYS A 13 -6.452 4.728 0.076 1.00 0.00 N ATOM 157 CA CYS A 13 -5.359 5.088 -0.819 1.00 0.00 C ATOM 158 C CYS A 13 -5.883 5.400 -2.218 1.00 0.00 C ATOM 159 O CYS A 13 -6.649 4.627 -2.792 1.00 0.00 O ATOM 160 CB CYS A 13 -4.333 3.955 -0.887 1.00 0.00 C ATOM 161 SG CYS A 13 -2.653 4.500 -1.330 1.00 0.00 S ATOM 0 H CYS A 13 -6.508 3.733 0.294 1.00 0.00 H new ATOM 0 HA CYS A 13 -4.877 5.982 -0.423 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -4.297 3.453 0.080 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -4.669 3.218 -1.617 1.00 0.00 H new ATOM 0 HG CYS A 13 -2.713 5.661 -1.912 1.00 0.00 H new ATOM 166 N ASN A 14 -5.462 6.538 -2.762 1.00 0.00 N ATOM 167 CA ASN A 14 -5.888 6.952 -4.094 1.00 0.00 C ATOM 168 C ASN A 14 -4.953 6.394 -5.162 1.00 0.00 C ATOM 169 O ASN A 14 -5.153 6.621 -6.355 1.00 0.00 O ATOM 170 CB ASN A 14 -5.932 8.479 -4.186 1.00 0.00 C ATOM 171 CG ASN A 14 -6.539 9.115 -2.950 1.00 0.00 C ATOM 172 OD1 ASN A 14 -5.826 9.647 -2.099 1.00 0.00 O ATOM 173 ND2 ASN A 14 -7.861 9.063 -2.846 1.00 0.00 N ATOM 0 H ASN A 14 -4.827 7.189 -2.301 1.00 0.00 H new ATOM 0 HA ASN A 14 -6.888 6.555 -4.269 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.921 8.861 -4.329 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -6.510 8.771 -5.063 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -8.325 9.474 -2.036 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -8.413 8.612 -3.576 1.00 0.00 H new ATOM 180 N GLU A 15 -3.932 5.663 -4.725 1.00 0.00 N ATOM 181 CA GLU A 15 -2.967 5.073 -5.644 1.00 0.00 C ATOM 182 C GLU A 15 -3.375 3.653 -6.024 1.00 0.00 C ATOM 183 O GLU A 15 -3.333 3.275 -7.196 1.00 0.00 O ATOM 184 CB GLU A 15 -1.571 5.063 -5.016 1.00 0.00 C ATOM 185 CG GLU A 15 -0.853 6.399 -5.110 1.00 0.00 C ATOM 186 CD GLU A 15 -0.910 6.996 -6.502 1.00 0.00 C ATOM 187 OE1 GLU A 15 -0.316 6.402 -7.426 1.00 0.00 O ATOM 188 OE2 GLU A 15 -1.548 8.056 -6.668 1.00 0.00 O ATOM 0 H GLU A 15 -3.752 5.466 -3.741 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.947 5.681 -6.548 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.655 4.778 -3.967 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.967 4.300 -5.506 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.298 7.097 -4.401 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.189 6.269 -4.817 1.00 0.00 H new ATOM 195 N CYS A 16 -3.770 2.870 -5.026 1.00 0.00 N ATOM 196 CA CYS A 16 -4.185 1.491 -5.253 1.00 0.00 C ATOM 197 C CYS A 16 -5.629 1.276 -4.806 1.00 0.00 C ATOM 198 O CYS A 16 -6.394 0.569 -5.459 1.00 0.00 O ATOM 199 CB CYS A 16 -3.260 0.528 -4.507 1.00 0.00 C ATOM 200 SG CYS A 16 -3.185 0.812 -2.709 1.00 0.00 S ATOM 0 H CYS A 16 -3.811 3.167 -4.051 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.121 1.291 -6.322 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.594 -0.494 -4.689 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.255 0.613 -4.920 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.005 2.078 -2.477 1.00 0.00 H new ATOM 205 N GLY A 17 -5.993 1.894 -3.686 1.00 0.00 N ATOM 206 CA GLY A 17 -7.343 1.759 -3.170 1.00 0.00 C ATOM 207 C GLY A 17 -7.388 1.002 -1.857 1.00 0.00 C ATOM 208 O GLY A 17 -8.401 0.388 -1.520 1.00 0.00 O ATOM 0 H GLY A 17 -5.378 2.485 -3.127 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.776 2.749 -3.030 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -7.960 1.242 -3.905 1.00 0.00 H new ATOM 212 N LYS A 18 -6.288 1.044 -1.114 1.00 0.00 N ATOM 213 CA LYS A 18 -6.205 0.357 0.170 1.00 0.00 C ATOM 214 C LYS A 18 -6.717 1.247 1.298 1.00 0.00 C ATOM 215 O LYS A 18 -6.295 2.395 1.436 1.00 0.00 O ATOM 216 CB LYS A 18 -4.761 -0.064 0.454 1.00 0.00 C ATOM 217 CG LYS A 18 -4.649 -1.298 1.332 1.00 0.00 C ATOM 218 CD LYS A 18 -3.337 -2.029 1.101 1.00 0.00 C ATOM 219 CE LYS A 18 -3.375 -3.437 1.676 1.00 0.00 C ATOM 220 NZ LYS A 18 -4.146 -4.370 0.808 1.00 0.00 N ATOM 0 H LYS A 18 -5.441 1.547 -1.379 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.833 -0.532 0.119 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -4.254 -0.254 -0.492 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.238 0.763 0.935 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -4.726 -1.008 2.380 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.482 -1.970 1.125 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.129 -2.077 0.032 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.522 -1.469 1.560 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.357 -3.809 1.794 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.823 -3.412 2.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.078 -5.335 1.189 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.144 -4.077 0.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.756 -4.350 -0.156 1.00 0.00 H new ATOM 234 N ALA A 19 -7.628 0.710 2.102 1.00 0.00 N ATOM 235 CA ALA A 19 -8.195 1.455 3.220 1.00 0.00 C ATOM 236 C ALA A 19 -7.436 1.169 4.511 1.00 0.00 C ATOM 237 O ALA A 19 -6.963 0.054 4.731 1.00 0.00 O ATOM 238 CB ALA A 19 -9.669 1.116 3.386 1.00 0.00 C ATOM 0 H ALA A 19 -7.990 -0.238 2.000 1.00 0.00 H new ATOM 0 HA ALA A 19 -8.100 2.519 3.002 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.080 1.679 4.224 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -10.207 1.377 2.475 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.777 0.049 3.578 1.00 0.00 H new ATOM 244 N PHE A 20 -7.322 2.184 5.362 1.00 0.00 N ATOM 245 CA PHE A 20 -6.618 2.042 6.631 1.00 0.00 C ATOM 246 C PHE A 20 -7.396 2.709 7.762 1.00 0.00 C ATOM 247 O PHE A 20 -7.521 3.932 7.806 1.00 0.00 O ATOM 248 CB PHE A 20 -5.217 2.649 6.532 1.00 0.00 C ATOM 249 CG PHE A 20 -4.418 2.128 5.372 1.00 0.00 C ATOM 250 CD1 PHE A 20 -4.682 2.559 4.082 1.00 0.00 C ATOM 251 CD2 PHE A 20 -3.403 1.206 5.572 1.00 0.00 C ATOM 252 CE1 PHE A 20 -3.948 2.081 3.013 1.00 0.00 C ATOM 253 CE2 PHE A 20 -2.666 0.725 4.507 1.00 0.00 C ATOM 254 CZ PHE A 20 -2.939 1.163 3.225 1.00 0.00 C ATOM 0 H PHE A 20 -7.708 3.113 5.196 1.00 0.00 H new ATOM 0 HA PHE A 20 -6.530 0.978 6.853 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -5.304 3.732 6.445 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -4.676 2.446 7.456 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -5.470 3.277 3.910 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.186 0.860 6.572 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -4.164 2.425 2.012 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.877 0.007 4.676 1.00 0.00 H new ATOM 0 HZ PHE A 20 -2.364 0.788 2.391 1.00 0.00 H new ATOM 264 N GLY A 21 -7.916 1.895 8.675 1.00 0.00 N ATOM 265 CA GLY A 21 -8.676 2.424 9.793 1.00 0.00 C ATOM 266 C GLY A 21 -7.992 3.606 10.451 1.00 0.00 C ATOM 267 O GLY A 21 -8.634 4.399 11.141 1.00 0.00 O ATOM 0 H GLY A 21 -7.825 0.879 8.661 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.664 2.727 9.446 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.825 1.637 10.532 1.00 0.00 H new ATOM 271 N LEU A 22 -6.686 3.723 10.241 1.00 0.00 N ATOM 272 CA LEU A 22 -5.913 4.817 10.821 1.00 0.00 C ATOM 273 C LEU A 22 -5.325 5.706 9.730 1.00 0.00 C ATOM 274 O LEU A 22 -5.132 5.270 8.595 1.00 0.00 O ATOM 275 CB LEU A 22 -4.792 4.264 11.703 1.00 0.00 C ATOM 276 CG LEU A 22 -5.130 4.083 13.183 1.00 0.00 C ATOM 277 CD1 LEU A 22 -3.943 3.501 13.934 1.00 0.00 C ATOM 278 CD2 LEU A 22 -5.557 5.407 13.798 1.00 0.00 C ATOM 0 H LEU A 22 -6.140 3.075 9.674 1.00 0.00 H new ATOM 0 HA LEU A 22 -6.585 5.419 11.433 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -4.483 3.299 11.301 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.934 4.931 11.626 1.00 0.00 H new ATOM 0 HG LEU A 22 -5.962 3.384 13.264 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -4.202 3.379 14.986 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.684 2.531 13.509 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.091 4.175 13.846 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -5.794 5.259 14.852 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.746 6.129 13.706 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.438 5.783 13.277 1.00 0.00 H new ATOM 290 N LYS A 23 -5.041 6.956 10.082 1.00 0.00 N ATOM 291 CA LYS A 23 -4.472 7.907 9.135 1.00 0.00 C ATOM 292 C LYS A 23 -3.023 7.554 8.814 1.00 0.00 C ATOM 293 O LYS A 23 -2.700 7.185 7.685 1.00 0.00 O ATOM 294 CB LYS A 23 -4.549 9.328 9.700 1.00 0.00 C ATOM 295 CG LYS A 23 -4.245 10.407 8.675 1.00 0.00 C ATOM 296 CD LYS A 23 -4.533 11.794 9.223 1.00 0.00 C ATOM 297 CE LYS A 23 -3.840 12.872 8.404 1.00 0.00 C ATOM 298 NZ LYS A 23 -3.932 14.208 9.056 1.00 0.00 N ATOM 0 H LYS A 23 -5.196 7.334 11.017 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.052 7.857 8.214 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -5.547 9.495 10.106 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -3.848 9.419 10.530 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.198 10.343 8.377 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.842 10.238 7.779 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.609 11.970 9.223 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.201 11.853 10.259 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -2.792 12.606 8.266 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -4.289 12.920 7.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.448 14.916 8.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -4.932 14.473 9.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.481 14.169 9.992 1.00 0.00 H new ATOM 312 N SER A 24 -2.155 7.669 9.814 1.00 0.00 N ATOM 313 CA SER A 24 -0.740 7.363 9.636 1.00 0.00 C ATOM 314 C SER A 24 -0.558 6.055 8.874 1.00 0.00 C ATOM 315 O SER A 24 0.307 5.946 8.005 1.00 0.00 O ATOM 316 CB SER A 24 -0.041 7.277 10.995 1.00 0.00 C ATOM 317 OG SER A 24 0.341 8.562 11.454 1.00 0.00 O ATOM 0 H SER A 24 -2.406 7.972 10.755 1.00 0.00 H new ATOM 0 HA SER A 24 -0.290 8.167 9.054 1.00 0.00 H new ATOM 0 HB2 SER A 24 -0.707 6.811 11.721 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.839 6.639 10.915 1.00 0.00 H new ATOM 0 HG SER A 24 0.784 8.480 12.324 1.00 0.00 H new ATOM 323 N GLN A 25 -1.379 5.064 9.206 1.00 0.00 N ATOM 324 CA GLN A 25 -1.309 3.762 8.554 1.00 0.00 C ATOM 325 C GLN A 25 -1.281 3.915 7.036 1.00 0.00 C ATOM 326 O GLN A 25 -0.553 3.203 6.343 1.00 0.00 O ATOM 327 CB GLN A 25 -2.498 2.895 8.969 1.00 0.00 C ATOM 328 CG GLN A 25 -2.448 2.449 10.422 1.00 0.00 C ATOM 329 CD GLN A 25 -1.165 1.717 10.764 1.00 0.00 C ATOM 330 OE1 GLN A 25 -0.424 1.292 9.877 1.00 0.00 O ATOM 331 NE2 GLN A 25 -0.897 1.565 12.055 1.00 0.00 N ATOM 0 H GLN A 25 -2.101 5.138 9.923 1.00 0.00 H new ATOM 0 HA GLN A 25 -0.386 3.275 8.870 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -3.420 3.452 8.800 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.536 2.014 8.328 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.548 3.320 11.069 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.299 1.799 10.628 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -1.540 1.934 12.756 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -0.048 1.080 12.346 1.00 0.00 H new ATOM 340 N LEU A 26 -2.078 4.847 6.526 1.00 0.00 N ATOM 341 CA LEU A 26 -2.146 5.093 5.089 1.00 0.00 C ATOM 342 C LEU A 26 -0.955 5.924 4.623 1.00 0.00 C ATOM 343 O LEU A 26 -0.427 5.711 3.532 1.00 0.00 O ATOM 344 CB LEU A 26 -3.451 5.807 4.735 1.00 0.00 C ATOM 345 CG LEU A 26 -3.557 6.343 3.307 1.00 0.00 C ATOM 346 CD1 LEU A 26 -3.786 5.204 2.325 1.00 0.00 C ATOM 347 CD2 LEU A 26 -4.675 7.371 3.204 1.00 0.00 C ATOM 0 H LEU A 26 -2.686 5.445 7.085 1.00 0.00 H new ATOM 0 HA LEU A 26 -2.116 4.131 4.578 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -4.277 5.116 4.905 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.585 6.640 5.425 1.00 0.00 H new ATOM 0 HG LEU A 26 -2.617 6.832 3.052 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.859 5.604 1.314 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.952 4.504 2.379 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -4.711 4.686 2.578 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -4.736 7.741 2.181 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -5.622 6.907 3.479 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -4.469 8.202 3.879 1.00 0.00 H new ATOM 359 N ILE A 27 -0.537 6.870 5.458 1.00 0.00 N ATOM 360 CA ILE A 27 0.593 7.731 5.132 1.00 0.00 C ATOM 361 C ILE A 27 1.856 6.911 4.889 1.00 0.00 C ATOM 362 O ILE A 27 2.640 7.213 3.989 1.00 0.00 O ATOM 363 CB ILE A 27 0.864 8.752 6.252 1.00 0.00 C ATOM 364 CG1 ILE A 27 -0.440 9.420 6.691 1.00 0.00 C ATOM 365 CG2 ILE A 27 1.869 9.795 5.787 1.00 0.00 C ATOM 366 CD1 ILE A 27 -0.240 10.542 7.685 1.00 0.00 C ATOM 0 H ILE A 27 -0.964 7.059 6.365 1.00 0.00 H new ATOM 0 HA ILE A 27 0.330 8.267 4.220 1.00 0.00 H new ATOM 0 HB ILE A 27 1.286 8.225 7.108 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -0.952 9.811 5.812 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -1.094 8.667 7.132 1.00 0.00 H new ATOM 0 HG21 ILE A 27 2.050 10.509 6.590 1.00 0.00 H new ATOM 0 HG22 ILE A 27 2.805 9.305 5.520 1.00 0.00 H new ATOM 0 HG23 ILE A 27 1.473 10.319 4.917 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -1.207 10.969 7.951 1.00 0.00 H new ATOM 0 HD12 ILE A 27 0.244 10.153 8.581 1.00 0.00 H new ATOM 0 HD13 ILE A 27 0.388 11.314 7.240 1.00 0.00 H new ATOM 378 N ILE A 28 2.045 5.873 5.696 1.00 0.00 N ATOM 379 CA ILE A 28 3.211 5.008 5.567 1.00 0.00 C ATOM 380 C ILE A 28 3.087 4.096 4.351 1.00 0.00 C ATOM 381 O ILE A 28 4.088 3.706 3.749 1.00 0.00 O ATOM 382 CB ILE A 28 3.413 4.143 6.825 1.00 0.00 C ATOM 383 CG1 ILE A 28 3.494 5.028 8.071 1.00 0.00 C ATOM 384 CG2 ILE A 28 4.668 3.294 6.689 1.00 0.00 C ATOM 385 CD1 ILE A 28 3.015 4.342 9.331 1.00 0.00 C ATOM 0 H ILE A 28 1.406 5.610 6.446 1.00 0.00 H new ATOM 0 HA ILE A 28 4.075 5.660 5.443 1.00 0.00 H new ATOM 0 HB ILE A 28 2.557 3.476 6.931 1.00 0.00 H new ATOM 0 HG12 ILE A 28 4.526 5.350 8.212 1.00 0.00 H new ATOM 0 HG13 ILE A 28 2.899 5.927 7.908 1.00 0.00 H new ATOM 0 HG21 ILE A 28 4.797 2.689 7.586 1.00 0.00 H new ATOM 0 HG22 ILE A 28 4.573 2.641 5.821 1.00 0.00 H new ATOM 0 HG23 ILE A 28 5.534 3.943 6.562 1.00 0.00 H new ATOM 0 HD11 ILE A 28 3.101 5.028 10.174 1.00 0.00 H new ATOM 0 HD12 ILE A 28 1.973 4.044 9.210 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.625 3.459 9.519 1.00 0.00 H new ATOM 397 N HIS A 29 1.851 3.761 3.993 1.00 0.00 N ATOM 398 CA HIS A 29 1.595 2.896 2.847 1.00 0.00 C ATOM 399 C HIS A 29 1.813 3.650 1.538 1.00 0.00 C ATOM 400 O HIS A 29 2.518 3.175 0.649 1.00 0.00 O ATOM 401 CB HIS A 29 0.169 2.349 2.902 1.00 0.00 C ATOM 402 CG HIS A 29 -0.256 1.655 1.645 1.00 0.00 C ATOM 403 ND1 HIS A 29 0.089 0.352 1.351 1.00 0.00 N ATOM 404 CD2 HIS A 29 -1.003 2.089 0.603 1.00 0.00 C ATOM 405 CE1 HIS A 29 -0.426 0.016 0.182 1.00 0.00 C ATOM 406 NE2 HIS A 29 -1.094 1.052 -0.293 1.00 0.00 N ATOM 0 H HIS A 29 1.012 4.075 4.480 1.00 0.00 H new ATOM 0 HA HIS A 29 2.297 2.063 2.888 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.088 1.653 3.737 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.519 3.170 3.104 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.445 3.068 0.496 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -0.319 -0.943 -0.303 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -1.596 1.078 -1.181 1.00 0.00 H new ATOM 414 N GLU A 30 1.203 4.825 1.429 1.00 0.00 N ATOM 415 CA GLU A 30 1.330 5.643 0.229 1.00 0.00 C ATOM 416 C GLU A 30 2.797 5.846 -0.139 1.00 0.00 C ATOM 417 O GLU A 30 3.118 6.237 -1.261 1.00 0.00 O ATOM 418 CB GLU A 30 0.651 6.999 0.434 1.00 0.00 C ATOM 419 CG GLU A 30 -0.831 6.897 0.753 1.00 0.00 C ATOM 420 CD GLU A 30 -1.381 8.162 1.382 1.00 0.00 C ATOM 421 OE1 GLU A 30 -0.624 8.843 2.105 1.00 0.00 O ATOM 422 OE2 GLU A 30 -2.569 8.470 1.151 1.00 0.00 O ATOM 0 H GLU A 30 0.616 5.232 2.157 1.00 0.00 H new ATOM 0 HA GLU A 30 0.837 5.119 -0.590 1.00 0.00 H new ATOM 0 HB2 GLU A 30 1.153 7.528 1.244 1.00 0.00 H new ATOM 0 HB3 GLU A 30 0.779 7.600 -0.466 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -1.382 6.682 -0.163 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -0.996 6.058 1.429 1.00 0.00 H new ATOM 429 N ARG A 31 3.682 5.578 0.815 1.00 0.00 N ATOM 430 CA ARG A 31 5.115 5.733 0.594 1.00 0.00 C ATOM 431 C ARG A 31 5.599 4.795 -0.508 1.00 0.00 C ATOM 432 O ARG A 31 6.596 5.070 -1.176 1.00 0.00 O ATOM 433 CB ARG A 31 5.885 5.459 1.886 1.00 0.00 C ATOM 434 CG ARG A 31 5.599 6.463 2.991 1.00 0.00 C ATOM 435 CD ARG A 31 6.402 6.155 4.245 1.00 0.00 C ATOM 436 NE ARG A 31 7.816 6.486 4.085 1.00 0.00 N ATOM 437 CZ ARG A 31 8.295 7.722 4.161 1.00 0.00 C ATOM 438 NH1 ARG A 31 7.478 8.740 4.395 1.00 0.00 N ATOM 439 NH2 ARG A 31 9.594 7.943 4.004 1.00 0.00 N ATOM 0 H ARG A 31 3.432 5.252 1.749 1.00 0.00 H new ATOM 0 HA ARG A 31 5.300 6.761 0.281 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.636 4.459 2.242 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.953 5.464 1.670 1.00 0.00 H new ATOM 0 HG2 ARG A 31 5.838 7.468 2.642 1.00 0.00 H new ATOM 0 HG3 ARG A 31 4.535 6.452 3.227 1.00 0.00 H new ATOM 0 HD2 ARG A 31 5.991 6.715 5.085 1.00 0.00 H new ATOM 0 HD3 ARG A 31 6.303 5.097 4.488 1.00 0.00 H new ATOM 0 HE ARG A 31 8.471 5.726 3.905 1.00 0.00 H new ATOM 0 HH11 ARG A 31 6.479 8.574 4.517 1.00 0.00 H new ATOM 0 HH12 ARG A 31 7.849 9.689 4.453 1.00 0.00 H new ATOM 0 HH21 ARG A 31 10.226 7.163 3.825 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.960 8.893 4.063 1.00 0.00 H new ATOM 453 N ILE A 32 4.886 3.689 -0.692 1.00 0.00 N ATOM 454 CA ILE A 32 5.243 2.712 -1.713 1.00 0.00 C ATOM 455 C ILE A 32 5.128 3.310 -3.111 1.00 0.00 C ATOM 456 O ILE A 32 5.831 2.899 -4.034 1.00 0.00 O ATOM 457 CB ILE A 32 4.351 1.459 -1.628 1.00 0.00 C ATOM 458 CG1 ILE A 32 2.941 1.775 -2.129 1.00 0.00 C ATOM 459 CG2 ILE A 32 4.308 0.935 -0.201 1.00 0.00 C ATOM 460 CD1 ILE A 32 2.087 0.545 -2.348 1.00 0.00 C ATOM 0 H ILE A 32 4.058 3.447 -0.148 1.00 0.00 H new ATOM 0 HA ILE A 32 6.278 2.425 -1.528 1.00 0.00 H new ATOM 0 HB ILE A 32 4.777 0.684 -2.265 1.00 0.00 H new ATOM 0 HG12 ILE A 32 2.446 2.427 -1.409 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.012 2.329 -3.065 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.674 0.050 -0.157 1.00 0.00 H new ATOM 0 HG22 ILE A 32 5.316 0.675 0.122 1.00 0.00 H new ATOM 0 HG23 ILE A 32 3.903 1.704 0.457 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.101 0.845 -2.703 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.559 -0.099 -3.090 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.984 0.001 -1.409 1.00 0.00 H new ATOM 472 N HIS A 33 4.237 4.286 -3.260 1.00 0.00 N ATOM 473 CA HIS A 33 4.031 4.944 -4.545 1.00 0.00 C ATOM 474 C HIS A 33 4.986 6.122 -4.711 1.00 0.00 C ATOM 475 O HIS A 33 5.616 6.283 -5.757 1.00 0.00 O ATOM 476 CB HIS A 33 2.585 5.422 -4.671 1.00 0.00 C ATOM 477 CG HIS A 33 1.574 4.361 -4.362 1.00 0.00 C ATOM 478 ND1 HIS A 33 0.619 4.300 -3.405 1.00 0.00 N flip ATOM 479 CD2 HIS A 33 1.470 3.188 -5.080 1.00 0.00 C flip ATOM 480 CE1 HIS A 33 -0.038 3.105 -3.560 1.00 0.00 C flip ATOM 481 NE2 HIS A 33 0.494 2.453 -4.578 1.00 0.00 N flip ATOM 0 H HIS A 33 3.647 4.638 -2.507 1.00 0.00 H new ATOM 0 HA HIS A 33 4.236 4.220 -5.333 1.00 0.00 H new ATOM 0 HB2 HIS A 33 2.430 6.266 -3.999 1.00 0.00 H new ATOM 0 HB3 HIS A 33 2.419 5.787 -5.685 1.00 0.00 H new ATOM 0 HD2 HIS A 33 2.090 2.913 -5.921 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -0.857 2.755 -2.949 1.00 0.00 H new ATOM 0 HE2 HIS A 33 0.201 1.537 -4.919 1.00 0.00 H new ATOM 489 N THR A 34 5.087 6.946 -3.673 1.00 0.00 N ATOM 490 CA THR A 34 5.963 8.111 -3.704 1.00 0.00 C ATOM 491 C THR A 34 7.275 7.793 -4.411 1.00 0.00 C ATOM 492 O THR A 34 7.844 8.643 -5.095 1.00 0.00 O ATOM 493 CB THR A 34 6.269 8.622 -2.283 1.00 0.00 C ATOM 494 OG1 THR A 34 7.045 7.653 -1.571 1.00 0.00 O ATOM 495 CG2 THR A 34 4.983 8.908 -1.523 1.00 0.00 C ATOM 0 H THR A 34 4.573 6.828 -2.800 1.00 0.00 H new ATOM 0 HA THR A 34 5.435 8.889 -4.256 1.00 0.00 H new ATOM 0 HB THR A 34 6.836 9.549 -2.368 1.00 0.00 H new ATOM 0 HG1 THR A 34 6.607 6.778 -1.626 1.00 0.00 H new ATOM 0 HG21 THR A 34 5.224 9.268 -0.523 1.00 0.00 H new ATOM 0 HG22 THR A 34 4.408 9.668 -2.053 1.00 0.00 H new ATOM 0 HG23 THR A 34 4.394 7.994 -1.448 1.00 0.00 H new