USER MOD reduce.3.24.130724 H: found=0, std=0, add=224, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 226 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 30 SER OG : rot -140:sc= -0.0287 USER MOD Set 1.2: A 40 THR OG1 : rot 180:sc= -0.65 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -2.75 X(o=-2.8,f=-2.5!) USER MOD Single : A 20 ASN :FLIP amide:sc= -0.281 F(o=-1.3,f=-0.28) USER MOD Single : A 24 SER OG : rot 180:sc= 0.0774 USER MOD Single : A 31 THR OG1 : rot -140:sc= -0.363 USER MOD Single : A 32 ASN : amide:sc= -0.0522 X(o=-0.052,f=0) USER MOD Single : A 39 SER OG : rot 38:sc= 0.272 USER MOD ----------------------------------------------------------------- ATOM 36 N PHE A 4 9.757 -2.711 7.646 1.00 0.00 N ATOM 37 CA PHE A 4 8.686 -3.579 8.239 1.00 0.00 C ATOM 38 C PHE A 4 7.451 -3.637 7.322 1.00 0.00 C ATOM 39 O PHE A 4 6.327 -3.604 7.780 1.00 0.00 O ATOM 40 CB PHE A 4 8.343 -2.915 9.583 1.00 0.00 C ATOM 41 CG PHE A 4 7.766 -3.939 10.541 1.00 0.00 C ATOM 42 CD1 PHE A 4 8.389 -5.186 10.706 1.00 0.00 C ATOM 43 CD2 PHE A 4 6.605 -3.638 11.264 1.00 0.00 C ATOM 44 CE1 PHE A 4 7.849 -6.129 11.594 1.00 0.00 C ATOM 45 CE2 PHE A 4 6.068 -4.580 12.152 1.00 0.00 C ATOM 46 CZ PHE A 4 6.689 -5.824 12.317 1.00 0.00 C ATOM 0 HA PHE A 4 9.017 -4.610 8.363 1.00 0.00 H new ATOM 0 HB2 PHE A 4 9.238 -2.467 10.014 1.00 0.00 H new ATOM 0 HB3 PHE A 4 7.626 -2.109 9.426 1.00 0.00 H new ATOM 0 HD1 PHE A 4 9.284 -5.420 10.149 1.00 0.00 H new ATOM 0 HD2 PHE A 4 6.123 -2.680 11.137 1.00 0.00 H new ATOM 0 HE1 PHE A 4 8.328 -7.089 11.720 1.00 0.00 H new ATOM 0 HE2 PHE A 4 5.173 -4.346 12.710 1.00 0.00 H new ATOM 0 HZ PHE A 4 6.273 -6.548 13.002 1.00 0.00 H new ATOM 56 N CYS A 5 7.645 -3.739 6.026 1.00 0.00 N ATOM 57 CA CYS A 5 6.476 -3.813 5.089 1.00 0.00 C ATOM 58 C CYS A 5 6.964 -3.959 3.644 1.00 0.00 C ATOM 59 O CYS A 5 8.119 -3.718 3.343 1.00 0.00 O ATOM 60 CB CYS A 5 5.702 -2.494 5.268 1.00 0.00 C ATOM 61 SG CYS A 5 6.746 -1.082 4.806 1.00 0.00 S ATOM 0 H CYS A 5 8.561 -3.774 5.578 1.00 0.00 H new ATOM 0 HA CYS A 5 5.844 -4.674 5.304 1.00 0.00 H new ATOM 0 HB2 CYS A 5 4.802 -2.506 4.653 1.00 0.00 H new ATOM 0 HB3 CYS A 5 5.379 -2.392 6.304 1.00 0.00 H new ATOM 66 N LYS A 6 6.096 -4.343 2.749 1.00 0.00 N ATOM 67 CA LYS A 6 6.504 -4.484 1.327 1.00 0.00 C ATOM 68 C LYS A 6 6.230 -3.166 0.602 1.00 0.00 C ATOM 69 O LYS A 6 5.183 -2.569 0.766 1.00 0.00 O ATOM 70 CB LYS A 6 5.639 -5.617 0.765 1.00 0.00 C ATOM 71 CG LYS A 6 6.511 -6.853 0.509 1.00 0.00 C ATOM 72 CD LYS A 6 7.055 -7.392 1.839 1.00 0.00 C ATOM 73 CE LYS A 6 8.587 -7.261 1.865 1.00 0.00 C ATOM 74 NZ LYS A 6 9.065 -8.306 2.816 1.00 0.00 N ATOM 0 H LYS A 6 5.120 -4.565 2.944 1.00 0.00 H new ATOM 0 HA LYS A 6 7.563 -4.710 1.206 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.841 -5.861 1.467 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.162 -5.298 -0.162 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.927 -7.623 0.006 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.337 -6.595 -0.154 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.619 -6.840 2.672 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.768 -8.436 1.964 1.00 0.00 H new ATOM 0 HE2 LYS A 6 9.010 -7.412 0.872 1.00 0.00 H new ATOM 0 HE3 LYS A 6 8.889 -6.266 2.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 10.102 -8.270 2.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 8.655 -8.134 3.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.772 -9.244 2.477 1.00 0.00 H new ATOM 88 N ALA A 7 7.169 -2.700 -0.171 1.00 0.00 N ATOM 89 CA ALA A 7 6.989 -1.408 -0.891 1.00 0.00 C ATOM 90 C ALA A 7 5.862 -1.503 -1.924 1.00 0.00 C ATOM 91 O ALA A 7 5.196 -2.515 -2.054 1.00 0.00 O ATOM 92 CB ALA A 7 8.328 -1.155 -1.590 1.00 0.00 C ATOM 0 H ALA A 7 8.063 -3.163 -0.337 1.00 0.00 H new ATOM 0 HA ALA A 7 6.716 -0.603 -0.209 1.00 0.00 H new ATOM 0 HB1 ALA A 7 8.278 -0.218 -2.145 1.00 0.00 H new ATOM 0 HB2 ALA A 7 9.121 -1.093 -0.845 1.00 0.00 H new ATOM 0 HB3 ALA A 7 8.539 -1.973 -2.278 1.00 0.00 H new ATOM 98 N ASP A 8 5.654 -0.444 -2.651 1.00 0.00 N ATOM 99 CA ASP A 8 4.574 -0.429 -3.687 1.00 0.00 C ATOM 100 C ASP A 8 4.879 -1.421 -4.810 1.00 0.00 C ATOM 101 O ASP A 8 5.968 -1.958 -4.899 1.00 0.00 O ATOM 102 CB ASP A 8 4.536 1.004 -4.222 1.00 0.00 C ATOM 103 CG ASP A 8 3.989 1.935 -3.139 1.00 0.00 C ATOM 104 OD1 ASP A 8 4.752 2.296 -2.261 1.00 0.00 O ATOM 105 OD2 ASP A 8 2.819 2.267 -3.202 1.00 0.00 O ATOM 0 H ASP A 8 6.188 0.422 -2.575 1.00 0.00 H new ATOM 0 HA ASP A 8 3.613 -0.727 -3.267 1.00 0.00 H new ATOM 0 HB2 ASP A 8 5.536 1.320 -4.518 1.00 0.00 H new ATOM 0 HB3 ASP A 8 3.909 1.055 -5.112 1.00 0.00 H new ATOM 110 N GLU A 9 3.896 -1.696 -5.640 1.00 0.00 N ATOM 111 CA GLU A 9 4.049 -2.680 -6.761 1.00 0.00 C ATOM 112 C GLU A 9 4.072 -4.115 -6.208 1.00 0.00 C ATOM 113 O GLU A 9 3.464 -5.005 -6.754 1.00 0.00 O ATOM 114 CB GLU A 9 5.368 -2.335 -7.452 1.00 0.00 C ATOM 115 CG GLU A 9 5.172 -2.298 -8.969 1.00 0.00 C ATOM 116 CD GLU A 9 5.633 -0.945 -9.517 1.00 0.00 C ATOM 117 OE1 GLU A 9 6.743 -0.545 -9.216 1.00 0.00 O ATOM 118 OE2 GLU A 9 4.864 -0.327 -10.228 1.00 0.00 O ATOM 0 H GLU A 9 2.972 -1.268 -5.584 1.00 0.00 H new ATOM 0 HA GLU A 9 3.217 -2.625 -7.463 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.730 -1.369 -7.100 1.00 0.00 H new ATOM 0 HB3 GLU A 9 6.127 -3.073 -7.193 1.00 0.00 H new ATOM 0 HG2 GLU A 9 5.738 -3.103 -9.438 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.123 -2.462 -9.214 1.00 0.00 H new ATOM 125 N LYS A 10 4.746 -4.334 -5.112 1.00 0.00 N ATOM 126 CA LYS A 10 4.810 -5.699 -4.506 1.00 0.00 C ATOM 127 C LYS A 10 3.403 -6.268 -4.287 1.00 0.00 C ATOM 128 O LYS A 10 2.684 -5.822 -3.421 1.00 0.00 O ATOM 129 CB LYS A 10 5.518 -5.493 -3.164 1.00 0.00 C ATOM 130 CG LYS A 10 6.944 -4.972 -3.392 1.00 0.00 C ATOM 131 CD LYS A 10 7.872 -6.143 -3.727 1.00 0.00 C ATOM 132 CE LYS A 10 8.396 -5.989 -5.159 1.00 0.00 C ATOM 133 NZ LYS A 10 8.449 -7.372 -5.712 1.00 0.00 N ATOM 0 H LYS A 10 5.262 -3.617 -4.603 1.00 0.00 H new ATOM 0 HA LYS A 10 5.332 -6.408 -5.149 1.00 0.00 H new ATOM 0 HB2 LYS A 10 4.957 -4.785 -2.554 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.550 -6.433 -2.613 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.951 -4.246 -4.205 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.300 -4.456 -2.500 1.00 0.00 H new ATOM 0 HD2 LYS A 10 8.705 -6.172 -3.025 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.336 -7.086 -3.625 1.00 0.00 H new ATOM 0 HE2 LYS A 10 7.738 -5.354 -5.752 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.382 -5.524 -5.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 8.799 -7.341 -6.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.089 -7.953 -5.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 7.496 -7.788 -5.698 1.00 0.00 H new ATOM 162 N CYS A 12 0.619 -8.677 -2.962 1.00 0.00 N ATOM 163 CA CYS A 12 0.504 -9.495 -1.718 1.00 0.00 C ATOM 164 C CYS A 12 -0.970 -9.770 -1.406 1.00 0.00 C ATOM 165 O CYS A 12 -1.840 -9.450 -2.195 1.00 0.00 O ATOM 166 CB CYS A 12 1.169 -8.638 -0.638 1.00 0.00 C ATOM 167 SG CYS A 12 -0.062 -7.604 0.193 1.00 0.00 S ATOM 0 HA CYS A 12 0.979 -10.473 -1.798 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.665 -9.280 0.090 1.00 0.00 H new ATOM 0 HB3 CYS A 12 1.939 -8.009 -1.086 1.00 0.00 H new ATOM 172 N GLU A 13 -1.260 -10.378 -0.283 1.00 0.00 N ATOM 173 CA GLU A 13 -2.680 -10.694 0.054 1.00 0.00 C ATOM 174 C GLU A 13 -3.373 -9.535 0.788 1.00 0.00 C ATOM 175 O GLU A 13 -4.429 -9.086 0.383 1.00 0.00 O ATOM 176 CB GLU A 13 -2.605 -11.930 0.958 1.00 0.00 C ATOM 177 CG GLU A 13 -2.218 -13.162 0.129 1.00 0.00 C ATOM 178 CD GLU A 13 -3.169 -14.310 0.458 1.00 0.00 C ATOM 179 OE1 GLU A 13 -4.219 -14.375 -0.149 1.00 0.00 O ATOM 180 OE2 GLU A 13 -2.835 -15.103 1.321 1.00 0.00 O ATOM 0 H GLU A 13 -0.574 -10.669 0.414 1.00 0.00 H new ATOM 0 HA GLU A 13 -3.268 -10.865 -0.848 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -1.873 -11.769 1.749 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -3.567 -12.095 1.443 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -2.266 -12.929 -0.935 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -1.190 -13.452 0.346 1.00 0.00 H new ATOM 187 N TYR A 14 -2.819 -9.074 1.882 1.00 0.00 N ATOM 188 CA TYR A 14 -3.492 -7.979 2.649 1.00 0.00 C ATOM 189 C TYR A 14 -2.652 -6.703 2.672 1.00 0.00 C ATOM 190 O TYR A 14 -1.459 -6.718 2.450 1.00 0.00 O ATOM 191 CB TYR A 14 -3.647 -8.533 4.071 1.00 0.00 C ATOM 192 CG TYR A 14 -4.663 -9.653 4.064 1.00 0.00 C ATOM 193 CD1 TYR A 14 -4.336 -10.891 3.503 1.00 0.00 C ATOM 194 CD2 TYR A 14 -5.933 -9.448 4.605 1.00 0.00 C ATOM 195 CE1 TYR A 14 -5.271 -11.927 3.484 1.00 0.00 C ATOM 196 CE2 TYR A 14 -6.877 -10.483 4.589 1.00 0.00 C ATOM 197 CZ TYR A 14 -6.548 -11.726 4.024 1.00 0.00 C ATOM 198 OH TYR A 14 -7.479 -12.756 4.012 1.00 0.00 O ATOM 0 H TYR A 14 -1.938 -9.405 2.275 1.00 0.00 H new ATOM 0 HA TYR A 14 -4.444 -7.706 2.194 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.688 -8.899 4.437 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.966 -7.741 4.749 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.354 -11.047 3.082 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -6.188 -8.491 5.036 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -5.010 -12.883 3.053 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -7.858 -10.325 5.011 1.00 0.00 H new ATOM 0 HH TYR A 14 -8.312 -12.449 4.426 1.00 0.00 H new ATOM 208 N HIS A 15 -3.271 -5.596 2.974 1.00 0.00 N ATOM 209 CA HIS A 15 -2.503 -4.306 3.041 1.00 0.00 C ATOM 210 C HIS A 15 -1.653 -4.300 4.311 1.00 0.00 C ATOM 211 O HIS A 15 -0.586 -3.731 4.342 1.00 0.00 O ATOM 212 CB HIS A 15 -3.506 -3.123 3.083 1.00 0.00 C ATOM 213 CG HIS A 15 -4.905 -3.549 2.722 1.00 0.00 C ATOM 214 ND1 HIS A 15 -5.781 -4.047 3.674 1.00 0.00 N ATOM 215 CD2 HIS A 15 -5.585 -3.579 1.529 1.00 0.00 C ATOM 216 CE1 HIS A 15 -6.923 -4.362 3.049 1.00 0.00 C ATOM 217 NE2 HIS A 15 -6.860 -4.094 1.740 1.00 0.00 N ATOM 0 H HIS A 15 -4.268 -5.521 3.177 1.00 0.00 H new ATOM 0 HA HIS A 15 -1.858 -4.207 2.168 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.508 -2.686 4.081 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.176 -2.345 2.395 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -5.192 -3.254 0.577 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -7.788 -4.781 3.541 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -7.592 -4.237 1.044 1.00 0.00 H new ATOM 225 N ALA A 16 -2.131 -4.929 5.359 1.00 0.00 N ATOM 226 CA ALA A 16 -1.361 -4.966 6.654 1.00 0.00 C ATOM 227 C ALA A 16 0.130 -5.292 6.427 1.00 0.00 C ATOM 228 O ALA A 16 0.987 -4.769 7.109 1.00 0.00 O ATOM 229 CB ALA A 16 -2.030 -6.072 7.479 1.00 0.00 C ATOM 0 H ALA A 16 -3.024 -5.421 5.378 1.00 0.00 H new ATOM 0 HA ALA A 16 -1.381 -3.997 7.154 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.526 -6.163 8.441 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -3.078 -5.822 7.641 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.961 -7.018 6.942 1.00 0.00 H new ATOM 235 N ASP A 17 0.440 -6.151 5.486 1.00 0.00 N ATOM 236 CA ASP A 17 1.879 -6.512 5.226 1.00 0.00 C ATOM 237 C ASP A 17 2.502 -5.595 4.153 1.00 0.00 C ATOM 238 O ASP A 17 3.658 -5.743 3.786 1.00 0.00 O ATOM 239 CB ASP A 17 1.831 -7.966 4.738 1.00 0.00 C ATOM 240 CG ASP A 17 3.249 -8.516 4.553 1.00 0.00 C ATOM 241 OD1 ASP A 17 4.042 -8.395 5.468 1.00 0.00 O ATOM 242 OD2 ASP A 17 3.511 -9.063 3.495 1.00 0.00 O ATOM 0 H ASP A 17 -0.237 -6.620 4.885 1.00 0.00 H new ATOM 0 HA ASP A 17 2.496 -6.392 6.116 1.00 0.00 H new ATOM 0 HB2 ASP A 17 1.287 -8.579 5.457 1.00 0.00 H new ATOM 0 HB3 ASP A 17 1.287 -8.022 3.795 1.00 0.00 H new ATOM 247 N CYS A 18 1.761 -4.647 3.647 1.00 0.00 N ATOM 248 CA CYS A 18 2.312 -3.726 2.609 1.00 0.00 C ATOM 249 C CYS A 18 2.664 -2.372 3.233 1.00 0.00 C ATOM 250 O CYS A 18 2.063 -1.955 4.201 1.00 0.00 O ATOM 251 CB CYS A 18 1.182 -3.575 1.590 1.00 0.00 C ATOM 252 SG CYS A 18 1.769 -2.629 0.163 1.00 0.00 S ATOM 0 H CYS A 18 0.791 -4.469 3.909 1.00 0.00 H new ATOM 0 HA CYS A 18 3.227 -4.107 2.155 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.835 -4.557 1.269 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.331 -3.070 2.048 1.00 0.00 H new ATOM 257 N CYS A 19 3.624 -1.672 2.682 1.00 0.00 N ATOM 258 CA CYS A 19 3.995 -0.337 3.249 1.00 0.00 C ATOM 259 C CYS A 19 2.831 0.649 3.085 1.00 0.00 C ATOM 260 O CYS A 19 2.723 1.611 3.812 1.00 0.00 O ATOM 261 CB CYS A 19 5.226 0.125 2.461 1.00 0.00 C ATOM 262 SG CYS A 19 6.616 -0.998 2.789 1.00 0.00 S ATOM 0 H CYS A 19 4.165 -1.964 1.868 1.00 0.00 H new ATOM 0 HA CYS A 19 4.212 -0.393 4.316 1.00 0.00 H new ATOM 0 HB2 CYS A 19 5.002 0.141 1.394 1.00 0.00 H new ATOM 0 HB3 CYS A 19 5.492 1.143 2.747 1.00 0.00 H new ATOM 267 N ASN A 20 1.958 0.412 2.138 1.00 0.00 N ATOM 268 CA ASN A 20 0.804 1.338 1.929 1.00 0.00 C ATOM 269 C ASN A 20 -0.503 0.535 1.832 1.00 0.00 C ATOM 270 O ASN A 20 -1.118 0.234 2.831 1.00 0.00 O ATOM 271 CB ASN A 20 1.112 2.076 0.617 1.00 0.00 C ATOM 272 CG ASN A 20 2.518 2.666 0.667 1.00 0.00 C ATOM 273 OD1 ASN A 20 3.535 1.914 0.363 1.00 0.00 O flip ATOM 274 ND2 ASN A 20 2.695 3.820 0.996 1.00 0.00 N flip ATOM 0 H ASN A 20 1.995 -0.383 1.500 1.00 0.00 H new ATOM 0 HA ASN A 20 0.674 2.040 2.753 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.027 1.389 -0.225 1.00 0.00 H new ATOM 0 HB3 ASN A 20 0.382 2.869 0.456 1.00 0.00 H new ATOM 0 HD21 ASN A 20 1.898 4.410 1.234 1.00 0.00 H new ATOM 0 HD22 ASN A 20 3.641 4.200 1.034 1.00 0.00 H new ATOM 281 N CYS A 21 -0.942 0.175 0.651 1.00 0.00 N ATOM 282 CA CYS A 21 -2.210 -0.601 0.548 1.00 0.00 C ATOM 283 C CYS A 21 -2.105 -1.674 -0.546 1.00 0.00 C ATOM 284 O CYS A 21 -1.924 -1.371 -1.707 1.00 0.00 O ATOM 285 CB CYS A 21 -3.272 0.440 0.184 1.00 0.00 C ATOM 286 SG CYS A 21 -4.136 0.963 1.686 1.00 0.00 S ATOM 0 H CYS A 21 -0.481 0.383 -0.235 1.00 0.00 H new ATOM 0 HA CYS A 21 -2.447 -1.128 1.472 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -2.806 1.299 -0.299 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -3.981 0.019 -0.529 1.00 0.00 H new ATOM 291 N CYS A 22 -2.240 -2.929 -0.194 1.00 0.00 N ATOM 292 CA CYS A 22 -2.169 -4.009 -1.232 1.00 0.00 C ATOM 293 C CYS A 22 -3.515 -4.084 -1.944 1.00 0.00 C ATOM 294 O CYS A 22 -4.550 -3.940 -1.322 1.00 0.00 O ATOM 295 CB CYS A 22 -1.898 -5.309 -0.472 1.00 0.00 C ATOM 296 SG CYS A 22 -0.367 -6.059 -1.071 1.00 0.00 S ATOM 0 H CYS A 22 -2.395 -3.253 0.761 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.393 -3.825 -1.975 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.821 -5.107 0.596 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.730 -6.000 -0.607 1.00 0.00 H new ATOM 301 N LEU A 23 -3.525 -4.289 -3.230 1.00 0.00 N ATOM 302 CA LEU A 23 -4.827 -4.349 -3.955 1.00 0.00 C ATOM 303 C LEU A 23 -4.847 -5.539 -4.926 1.00 0.00 C ATOM 304 O LEU A 23 -4.005 -6.410 -4.843 1.00 0.00 O ATOM 305 CB LEU A 23 -4.914 -3.011 -4.697 1.00 0.00 C ATOM 306 CG LEU A 23 -6.328 -2.447 -4.559 1.00 0.00 C ATOM 307 CD1 LEU A 23 -6.408 -1.555 -3.315 1.00 0.00 C ATOM 308 CD2 LEU A 23 -6.672 -1.630 -5.804 1.00 0.00 C ATOM 0 H LEU A 23 -2.695 -4.417 -3.809 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.677 -4.496 -3.288 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -4.188 -2.308 -4.288 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -4.666 -3.149 -5.749 1.00 0.00 H new ATOM 0 HG LEU A 23 -7.039 -3.267 -4.457 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -7.417 -1.154 -3.219 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -6.165 -2.143 -2.430 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.699 -0.733 -3.411 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.680 -1.227 -5.708 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -5.962 -0.810 -5.909 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -6.620 -2.270 -6.685 1.00 0.00 H new ATOM 320 N SER A 24 -5.819 -5.560 -5.825 1.00 0.00 N ATOM 321 CA SER A 24 -5.990 -6.672 -6.845 1.00 0.00 C ATOM 322 C SER A 24 -4.763 -7.584 -6.949 1.00 0.00 C ATOM 323 O SER A 24 -4.850 -8.777 -6.732 1.00 0.00 O ATOM 324 CB SER A 24 -6.236 -5.956 -8.184 1.00 0.00 C ATOM 325 OG SER A 24 -6.835 -4.682 -7.946 1.00 0.00 O ATOM 0 H SER A 24 -6.526 -4.828 -5.897 1.00 0.00 H new ATOM 0 HA SER A 24 -6.810 -7.328 -6.555 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.295 -5.832 -8.719 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.885 -6.561 -8.817 1.00 0.00 H new ATOM 0 HG SER A 24 -6.989 -4.228 -8.801 1.00 0.00 H new ATOM 331 N GLY A 25 -3.630 -7.036 -7.276 1.00 0.00 N ATOM 332 CA GLY A 25 -2.406 -7.875 -7.382 1.00 0.00 C ATOM 333 C GLY A 25 -1.171 -6.980 -7.364 1.00 0.00 C ATOM 334 O GLY A 25 -0.307 -7.107 -8.209 1.00 0.00 O ATOM 0 H GLY A 25 -3.497 -6.044 -7.475 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.366 -8.584 -6.555 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -2.431 -8.459 -8.302 1.00 0.00 H new ATOM 338 N ILE A 26 -1.078 -6.076 -6.412 1.00 0.00 N ATOM 339 CA ILE A 26 0.111 -5.168 -6.344 1.00 0.00 C ATOM 340 C ILE A 26 0.019 -4.247 -5.120 1.00 0.00 C ATOM 341 O ILE A 26 -1.054 -3.856 -4.694 1.00 0.00 O ATOM 342 CB ILE A 26 0.076 -4.369 -7.669 1.00 0.00 C ATOM 343 CG1 ILE A 26 1.284 -4.746 -8.531 1.00 0.00 C ATOM 344 CG2 ILE A 26 0.107 -2.859 -7.409 1.00 0.00 C ATOM 345 CD1 ILE A 26 0.930 -4.572 -10.007 1.00 0.00 C ATOM 0 H ILE A 26 -1.775 -5.930 -5.681 1.00 0.00 H new ATOM 0 HA ILE A 26 1.048 -5.713 -6.233 1.00 0.00 H new ATOM 0 HB ILE A 26 -0.851 -4.617 -8.185 1.00 0.00 H new ATOM 0 HG12 ILE A 26 2.138 -4.119 -8.274 1.00 0.00 H new ATOM 0 HG13 ILE A 26 1.576 -5.778 -8.335 1.00 0.00 H new ATOM 0 HG21 ILE A 26 0.081 -2.326 -8.359 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -0.758 -2.575 -6.810 1.00 0.00 H new ATOM 0 HG23 ILE A 26 1.020 -2.601 -6.873 1.00 0.00 H new ATOM 0 HD11 ILE A 26 1.789 -4.840 -10.621 1.00 0.00 H new ATOM 0 HD12 ILE A 26 0.089 -5.218 -10.258 1.00 0.00 H new ATOM 0 HD13 ILE A 26 0.659 -3.533 -10.196 1.00 0.00 H new ATOM 357 N CYS A 27 1.152 -3.891 -4.567 1.00 0.00 N ATOM 358 CA CYS A 27 1.163 -2.976 -3.386 1.00 0.00 C ATOM 359 C CYS A 27 0.979 -1.540 -3.872 1.00 0.00 C ATOM 360 O CYS A 27 1.842 -0.979 -4.510 1.00 0.00 O ATOM 361 CB CYS A 27 2.536 -3.146 -2.721 1.00 0.00 C ATOM 362 SG CYS A 27 2.342 -4.046 -1.159 1.00 0.00 S ATOM 0 H CYS A 27 2.072 -4.196 -4.884 1.00 0.00 H new ATOM 0 HA CYS A 27 0.363 -3.203 -2.681 1.00 0.00 H new ATOM 0 HB2 CYS A 27 3.209 -3.689 -3.385 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.987 -2.171 -2.538 1.00 0.00 H new ATOM 367 N ALA A 28 -0.146 -0.952 -3.596 1.00 0.00 N ATOM 368 CA ALA A 28 -0.387 0.449 -4.057 1.00 0.00 C ATOM 369 C ALA A 28 -0.248 1.423 -2.880 1.00 0.00 C ATOM 370 O ALA A 28 -0.247 1.008 -1.736 1.00 0.00 O ATOM 371 CB ALA A 28 -1.814 0.460 -4.599 1.00 0.00 C ATOM 0 H ALA A 28 -0.912 -1.375 -3.072 1.00 0.00 H new ATOM 0 HA ALA A 28 0.332 0.760 -4.815 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -2.060 1.460 -4.956 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -1.896 -0.250 -5.422 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -2.507 0.177 -3.806 1.00 0.00 H new ATOM 392 N SER A 30 -2.084 4.880 -1.670 1.00 0.00 N ATOM 393 CA SER A 30 -3.351 5.091 -0.911 1.00 0.00 C ATOM 394 C SER A 30 -4.224 6.145 -1.597 1.00 0.00 C ATOM 395 O SER A 30 -3.808 7.270 -1.805 1.00 0.00 O ATOM 396 CB SER A 30 -2.905 5.579 0.470 1.00 0.00 C ATOM 397 OG SER A 30 -3.988 6.239 1.117 1.00 0.00 O ATOM 0 HA SER A 30 -3.950 4.182 -0.853 1.00 0.00 H new ATOM 0 HB2 SER A 30 -2.567 4.736 1.073 1.00 0.00 H new ATOM 0 HB3 SER A 30 -2.059 6.259 0.371 1.00 0.00 H new ATOM 0 HG SER A 30 -3.653 7.028 1.592 1.00 0.00 H new ATOM 403 N THR A 31 -5.431 5.789 -1.937 1.00 0.00 N ATOM 404 CA THR A 31 -6.368 6.745 -2.591 1.00 0.00 C ATOM 405 C THR A 31 -7.748 6.084 -2.684 1.00 0.00 C ATOM 406 O THR A 31 -7.949 4.994 -2.196 1.00 0.00 O ATOM 407 CB THR A 31 -5.812 7.030 -3.999 1.00 0.00 C ATOM 408 OG1 THR A 31 -4.861 6.038 -4.375 1.00 0.00 O ATOM 409 CG2 THR A 31 -5.162 8.420 -4.036 1.00 0.00 C ATOM 0 H THR A 31 -5.815 4.856 -1.786 1.00 0.00 H new ATOM 0 HA THR A 31 -6.462 7.675 -2.030 1.00 0.00 H new ATOM 0 HB THR A 31 -6.639 7.002 -4.708 1.00 0.00 H new ATOM 0 HG1 THR A 31 -4.114 6.463 -4.846 1.00 0.00 H new ATOM 0 HG21 THR A 31 -4.772 8.613 -5.035 1.00 0.00 H new ATOM 0 HG22 THR A 31 -5.906 9.176 -3.785 1.00 0.00 H new ATOM 0 HG23 THR A 31 -4.346 8.460 -3.314 1.00 0.00 H new ATOM 417 N ASN A 32 -8.689 6.730 -3.301 1.00 0.00 N ATOM 418 CA ASN A 32 -10.054 6.126 -3.408 1.00 0.00 C ATOM 419 C ASN A 32 -10.398 5.781 -4.860 1.00 0.00 C ATOM 420 O ASN A 32 -10.927 4.726 -5.134 1.00 0.00 O ATOM 421 CB ASN A 32 -11.011 7.192 -2.858 1.00 0.00 C ATOM 422 CG ASN A 32 -12.463 6.720 -2.987 1.00 0.00 C ATOM 423 OD1 ASN A 32 -13.306 7.459 -3.443 1.00 0.00 O ATOM 424 ND2 ASN A 32 -12.797 5.525 -2.592 1.00 0.00 N ATOM 0 H ASN A 32 -8.581 7.646 -3.737 1.00 0.00 H new ATOM 0 HA ASN A 32 -10.122 5.190 -2.853 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -10.779 7.394 -1.812 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -10.876 8.127 -3.401 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -13.766 5.215 -2.668 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -12.090 4.899 -2.207 1.00 0.00 H new ATOM 431 N TRP A 33 -10.123 6.670 -5.777 1.00 0.00 N ATOM 432 CA TRP A 33 -10.455 6.421 -7.222 1.00 0.00 C ATOM 433 C TRP A 33 -10.074 5.000 -7.678 1.00 0.00 C ATOM 434 O TRP A 33 -10.771 4.405 -8.477 1.00 0.00 O ATOM 435 CB TRP A 33 -9.695 7.503 -8.021 1.00 0.00 C ATOM 436 CG TRP A 33 -8.197 7.321 -7.938 1.00 0.00 C ATOM 437 CD1 TRP A 33 -7.478 7.160 -6.798 1.00 0.00 C ATOM 438 CD2 TRP A 33 -7.225 7.312 -9.027 1.00 0.00 C ATOM 439 NE1 TRP A 33 -6.139 7.025 -7.123 1.00 0.00 N ATOM 440 CE2 TRP A 33 -5.930 7.120 -8.481 1.00 0.00 C ATOM 441 CE3 TRP A 33 -7.339 7.444 -10.417 1.00 0.00 C ATOM 442 CZ2 TRP A 33 -4.796 7.056 -9.291 1.00 0.00 C ATOM 443 CZ3 TRP A 33 -6.200 7.383 -11.234 1.00 0.00 C ATOM 444 CH2 TRP A 33 -4.932 7.195 -10.673 1.00 0.00 C ATOM 0 H TRP A 33 -9.678 7.569 -5.591 1.00 0.00 H new ATOM 0 HA TRP A 33 -11.530 6.484 -7.388 1.00 0.00 H new ATOM 0 HB2 TRP A 33 -10.007 7.469 -9.065 1.00 0.00 H new ATOM 0 HB3 TRP A 33 -9.962 8.489 -7.641 1.00 0.00 H new ATOM 0 HD1 TRP A 33 -7.885 7.140 -5.798 1.00 0.00 H new ATOM 0 HE1 TRP A 33 -5.397 6.874 -6.440 1.00 0.00 H new ATOM 0 HE3 TRP A 33 -8.311 7.594 -10.863 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 -3.821 6.900 -8.852 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 -6.303 7.482 -12.305 1.00 0.00 H new ATOM 0 HH2 TRP A 33 -4.060 7.158 -11.309 1.00 0.00 H new ATOM 455 N ILE A 34 -8.994 4.452 -7.185 1.00 0.00 N ATOM 456 CA ILE A 34 -8.598 3.070 -7.605 1.00 0.00 C ATOM 457 C ILE A 34 -8.409 2.137 -6.394 1.00 0.00 C ATOM 458 O ILE A 34 -8.289 0.938 -6.556 1.00 0.00 O ATOM 459 CB ILE A 34 -7.267 3.223 -8.353 1.00 0.00 C ATOM 460 CG1 ILE A 34 -6.194 3.759 -7.398 1.00 0.00 C ATOM 461 CG2 ILE A 34 -7.428 4.185 -9.539 1.00 0.00 C ATOM 462 CD1 ILE A 34 -4.836 3.764 -8.099 1.00 0.00 C ATOM 0 H ILE A 34 -8.370 4.897 -6.512 1.00 0.00 H new ATOM 0 HA ILE A 34 -9.375 2.624 -8.225 1.00 0.00 H new ATOM 0 HB ILE A 34 -6.963 2.246 -8.730 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -6.451 4.768 -7.076 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -6.149 3.140 -6.502 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -6.475 4.283 -10.060 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -8.178 3.793 -10.226 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -7.745 5.162 -9.174 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.076 4.146 -7.417 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -4.578 2.748 -8.399 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -4.885 4.402 -8.982 1.00 0.00 H new ATOM 474 N LEU A 35 -8.364 2.666 -5.198 1.00 0.00 N ATOM 475 CA LEU A 35 -8.167 1.791 -4.005 1.00 0.00 C ATOM 476 C LEU A 35 -9.435 1.786 -3.130 1.00 0.00 C ATOM 477 O LEU A 35 -9.511 2.501 -2.150 1.00 0.00 O ATOM 478 CB LEU A 35 -6.989 2.419 -3.247 1.00 0.00 C ATOM 479 CG LEU A 35 -5.663 1.844 -3.761 1.00 0.00 C ATOM 480 CD1 LEU A 35 -4.819 2.965 -4.376 1.00 0.00 C ATOM 481 CD2 LEU A 35 -4.898 1.206 -2.594 1.00 0.00 C ATOM 0 H LEU A 35 -8.455 3.662 -4.997 1.00 0.00 H new ATOM 0 HA LEU A 35 -7.971 0.754 -4.279 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -6.999 3.501 -3.376 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -7.089 2.225 -2.179 1.00 0.00 H new ATOM 0 HG LEU A 35 -5.865 1.089 -4.520 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -3.878 2.554 -4.740 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -5.363 3.417 -5.206 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -4.615 3.723 -3.620 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -3.955 0.797 -2.957 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -4.697 1.961 -1.834 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -5.498 0.406 -2.160 1.00 0.00 H new ATOM 493 N PRO A 36 -10.393 0.969 -3.506 1.00 0.00 N ATOM 494 CA PRO A 36 -11.657 0.873 -2.728 1.00 0.00 C ATOM 495 C PRO A 36 -11.468 -0.020 -1.485 1.00 0.00 C ATOM 496 O PRO A 36 -12.213 -0.955 -1.266 1.00 0.00 O ATOM 497 CB PRO A 36 -12.630 0.233 -3.724 1.00 0.00 C ATOM 498 CG PRO A 36 -11.770 -0.534 -4.686 1.00 0.00 C ATOM 499 CD PRO A 36 -10.394 0.083 -4.676 1.00 0.00 C ATOM 0 HA PRO A 36 -12.005 1.834 -2.350 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -13.335 -0.425 -3.216 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -13.218 0.991 -4.241 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -11.719 -1.584 -4.398 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -12.196 -0.499 -5.689 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -9.619 -0.679 -4.597 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -10.202 0.639 -5.594 1.00 0.00 H new ATOM 507 N GLY A 37 -10.485 0.260 -0.663 1.00 0.00 N ATOM 508 CA GLY A 37 -10.269 -0.583 0.555 1.00 0.00 C ATOM 509 C GLY A 37 -9.651 0.262 1.663 1.00 0.00 C ATOM 510 O GLY A 37 -10.344 0.956 2.382 1.00 0.00 O ATOM 0 H GLY A 37 -9.827 1.030 -0.782 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -11.217 -1.003 0.891 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -9.615 -1.422 0.317 1.00 0.00 H new ATOM 514 N CYS A 38 -8.354 0.205 1.810 1.00 0.00 N ATOM 515 CA CYS A 38 -7.682 1.003 2.881 1.00 0.00 C ATOM 516 C CYS A 38 -7.161 2.328 2.314 1.00 0.00 C ATOM 517 O CYS A 38 -6.988 2.481 1.119 1.00 0.00 O ATOM 518 CB CYS A 38 -6.517 0.132 3.374 1.00 0.00 C ATOM 519 SG CYS A 38 -5.540 -0.462 1.965 1.00 0.00 S ATOM 0 H CYS A 38 -7.729 -0.360 1.235 1.00 0.00 H new ATOM 0 HA CYS A 38 -8.368 1.253 3.690 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -5.883 0.707 4.049 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -6.901 -0.715 3.942 1.00 0.00 H new ATOM 524 N SER A 39 -6.912 3.291 3.162 1.00 0.00 N ATOM 525 CA SER A 39 -6.400 4.605 2.679 1.00 0.00 C ATOM 526 C SER A 39 -5.633 5.319 3.800 1.00 0.00 C ATOM 527 O SER A 39 -6.181 5.602 4.853 1.00 0.00 O ATOM 528 CB SER A 39 -7.650 5.404 2.288 1.00 0.00 C ATOM 529 OG SER A 39 -7.842 5.325 0.879 1.00 0.00 O ATOM 0 H SER A 39 -7.042 3.223 4.171 1.00 0.00 H new ATOM 0 HA SER A 39 -5.711 4.496 1.842 1.00 0.00 H new ATOM 0 HB2 SER A 39 -8.524 5.010 2.808 1.00 0.00 H new ATOM 0 HB3 SER A 39 -7.540 6.445 2.593 1.00 0.00 H new ATOM 0 HG SER A 39 -7.612 4.425 0.567 1.00 0.00 H new ATOM 535 N THR A 40 -4.386 5.621 3.577 1.00 0.00 N ATOM 536 CA THR A 40 -3.572 6.332 4.611 1.00 0.00 C ATOM 537 C THR A 40 -3.595 7.845 4.326 1.00 0.00 C ATOM 538 O THR A 40 -2.576 8.466 4.080 1.00 0.00 O ATOM 539 CB THR A 40 -2.146 5.759 4.481 1.00 0.00 C ATOM 540 OG1 THR A 40 -2.034 4.986 3.286 1.00 0.00 O ATOM 541 CG2 THR A 40 -1.838 4.873 5.687 1.00 0.00 C ATOM 0 H THR A 40 -3.887 5.405 2.714 1.00 0.00 H new ATOM 0 HA THR A 40 -3.956 6.189 5.621 1.00 0.00 H new ATOM 0 HB THR A 40 -1.436 6.585 4.441 1.00 0.00 H new ATOM 0 HG1 THR A 40 -1.125 4.628 3.212 1.00 0.00 H new ATOM 0 HG21 THR A 40 -0.830 4.469 5.594 1.00 0.00 H new ATOM 0 HG22 THR A 40 -1.909 5.464 6.600 1.00 0.00 H new ATOM 0 HG23 THR A 40 -2.555 4.053 5.729 1.00 0.00 H new