USER MOD reduce.3.24.130724 H: found=0, std=0, add=84, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 86 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 ILE N :NH3+ 159:sc= -0.087 (180deg=-0.736) USER MOD Single : A 4 ASN : amide:sc= -2.05 K(o=-2,f=-7.8!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot -94:sc= 0.0667 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.531 6.067 -3.069 1.00 0.00 N ATOM 2 CA ILE A 1 1.175 5.333 -1.871 1.00 0.00 C ATOM 3 C ILE A 1 0.122 4.285 -2.203 1.00 0.00 C ATOM 4 O ILE A 1 -0.344 4.209 -3.337 1.00 0.00 O ATOM 5 CB ILE A 1 0.659 6.305 -0.814 1.00 0.00 C ATOM 6 CG1 ILE A 1 -0.203 7.372 -1.482 1.00 0.00 C ATOM 7 CG2 ILE A 1 1.841 6.970 -0.114 1.00 0.00 C ATOM 8 CD1 ILE A 1 -1.086 8.043 -0.433 1.00 0.00 C ATOM 0 H1 ILE A 1 1.955 6.979 -2.804 1.00 0.00 H new ATOM 0 H2 ILE A 1 2.216 5.515 -3.624 1.00 0.00 H new ATOM 0 H3 ILE A 1 0.678 6.234 -3.640 1.00 0.00 H new ATOM 0 HA ILE A 1 2.054 4.823 -1.477 1.00 0.00 H new ATOM 0 HB ILE A 1 0.062 5.762 -0.081 1.00 0.00 H new ATOM 0 HG12 ILE A 1 0.430 8.114 -1.968 1.00 0.00 H new ATOM 0 HG13 ILE A 1 -0.821 6.922 -2.259 1.00 0.00 H new ATOM 0 HG21 ILE A 1 1.473 7.664 0.641 1.00 0.00 H new ATOM 0 HG22 ILE A 1 2.457 6.208 0.363 1.00 0.00 H new ATOM 0 HG23 ILE A 1 2.439 7.513 -0.846 1.00 0.00 H new ATOM 0 HD11 ILE A 1 -1.702 8.805 -0.910 1.00 0.00 H new ATOM 0 HD12 ILE A 1 -1.729 7.296 0.033 1.00 0.00 H new ATOM 0 HD13 ILE A 1 -0.458 8.507 0.328 1.00 0.00 H new ATOM 22 N CYS A 2 -0.226 3.500 -1.193 1.00 0.00 N ATOM 23 CA CYS A 2 -1.222 2.456 -1.367 1.00 0.00 C ATOM 24 C CYS A 2 -1.759 2.071 0.013 1.00 0.00 C ATOM 25 O CYS A 2 -1.040 1.487 0.823 1.00 0.00 O ATOM 26 CB CYS A 2 -0.651 1.249 -2.114 1.00 0.00 C ATOM 27 SG CYS A 2 -1.905 0.095 -2.780 1.00 0.00 S ATOM 0 H CYS A 2 0.164 3.566 -0.253 1.00 0.00 H new ATOM 0 HA CYS A 2 -2.040 2.828 -1.984 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -0.034 1.608 -2.938 1.00 0.00 H new ATOM 0 HB3 CYS A 2 0.006 0.700 -1.440 1.00 0.00 H new ATOM 32 N CYS A 3 -3.020 2.413 0.238 1.00 0.00 N ATOM 33 CA CYS A 3 -3.662 2.111 1.505 1.00 0.00 C ATOM 34 C CYS A 3 -4.424 0.793 1.355 1.00 0.00 C ATOM 35 O CYS A 3 -5.652 0.770 1.414 1.00 0.00 O ATOM 36 CB CYS A 3 -4.576 3.248 1.963 1.00 0.00 C ATOM 37 SG CYS A 3 -5.045 3.195 3.731 1.00 0.00 S ATOM 0 H CYS A 3 -3.613 2.896 -0.436 1.00 0.00 H new ATOM 0 HA CYS A 3 -2.905 2.007 2.282 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -4.079 4.197 1.762 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -5.484 3.230 1.361 1.00 0.00 H new ATOM 42 N ASN A 4 -3.663 -0.276 1.165 1.00 0.00 N ATOM 43 CA ASN A 4 -4.251 -1.595 1.006 1.00 0.00 C ATOM 44 C ASN A 4 -3.236 -2.656 1.436 1.00 0.00 C ATOM 45 O ASN A 4 -2.029 -2.449 1.320 1.00 0.00 O ATOM 46 CB ASN A 4 -4.622 -1.860 -0.455 1.00 0.00 C ATOM 47 CG ASN A 4 -6.109 -2.192 -0.591 1.00 0.00 C ATOM 48 OD1 ASN A 4 -6.806 -2.447 0.378 1.00 0.00 O ATOM 49 ND2 ASN A 4 -6.556 -2.175 -1.844 1.00 0.00 N ATOM 0 H ASN A 4 -2.644 -0.255 1.118 1.00 0.00 H new ATOM 0 HA ASN A 4 -5.150 -1.640 1.620 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.384 -0.984 -1.059 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -4.024 -2.686 -0.842 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -7.535 -2.383 -2.039 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -5.919 -1.954 -2.610 1.00 0.00 H new ATOM 56 N PRO A 5 -3.777 -3.800 1.934 1.00 0.00 N ATOM 57 CA PRO A 5 -2.932 -4.894 2.382 1.00 0.00 C ATOM 58 C PRO A 5 -2.340 -5.652 1.191 1.00 0.00 C ATOM 59 O PRO A 5 -1.233 -6.181 1.277 1.00 0.00 O ATOM 60 CB PRO A 5 -3.834 -5.759 3.248 1.00 0.00 C ATOM 61 CG PRO A 5 -5.258 -5.376 2.878 1.00 0.00 C ATOM 62 CD PRO A 5 -5.202 -4.081 2.085 1.00 0.00 C ATOM 0 HA PRO A 5 -2.066 -4.552 2.950 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.654 -6.818 3.064 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.645 -5.583 4.307 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.724 -6.165 2.288 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.864 -5.248 3.775 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.689 -4.189 1.116 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.712 -3.273 2.610 1.00 0.00 H new ATOM 70 N ALA A 6 -3.104 -5.680 0.110 1.00 0.00 N ATOM 71 CA ALA A 6 -2.670 -6.364 -1.096 1.00 0.00 C ATOM 72 C ALA A 6 -1.483 -5.614 -1.703 1.00 0.00 C ATOM 73 O ALA A 6 -0.837 -6.108 -2.626 1.00 0.00 O ATOM 74 CB ALA A 6 -3.844 -6.480 -2.069 1.00 0.00 C ATOM 0 H ALA A 6 -4.022 -5.240 0.044 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.338 -7.376 -0.864 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.518 -6.993 -2.974 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.650 -7.046 -1.601 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.203 -5.484 -2.327 1.00 0.00 H new ATOM 80 N CYS A 7 -1.230 -4.431 -1.160 1.00 0.00 N ATOM 81 CA CYS A 7 -0.132 -3.608 -1.637 1.00 0.00 C ATOM 82 C CYS A 7 1.178 -4.213 -1.128 1.00 0.00 C ATOM 83 O CYS A 7 2.218 -4.083 -1.772 1.00 0.00 O ATOM 84 CB CYS A 7 -0.291 -2.149 -1.207 1.00 0.00 C ATOM 85 SG CYS A 7 -1.903 -1.395 -1.634 1.00 0.00 S ATOM 0 H CYS A 7 -1.767 -4.024 -0.394 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.128 -3.599 -2.727 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.150 -2.085 -0.128 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.503 -1.561 -1.667 1.00 0.00 H new ATOM 90 N GLY A 8 1.086 -4.861 0.024 1.00 0.00 N ATOM 91 CA GLY A 8 2.250 -5.487 0.627 1.00 0.00 C ATOM 92 C GLY A 8 3.425 -4.509 0.693 1.00 0.00 C ATOM 93 O GLY A 8 3.431 -3.595 1.516 1.00 0.00 O ATOM 0 H GLY A 8 0.222 -4.966 0.556 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.003 -5.832 1.631 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.535 -6.366 0.049 1.00 0.00 H new ATOM 97 N PRO A 9 4.416 -4.740 -0.209 1.00 0.00 N ATOM 98 CA PRO A 9 5.594 -3.891 -0.261 1.00 0.00 C ATOM 99 C PRO A 9 5.270 -2.545 -0.911 1.00 0.00 C ATOM 100 O PRO A 9 6.162 -1.726 -1.130 1.00 0.00 O ATOM 101 CB PRO A 9 6.625 -4.694 -1.038 1.00 0.00 C ATOM 102 CG PRO A 9 5.843 -5.760 -1.789 1.00 0.00 C ATOM 103 CD PRO A 9 4.443 -5.813 -1.199 1.00 0.00 C ATOM 0 HA PRO A 9 5.973 -3.636 0.729 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.178 -4.056 -1.728 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.355 -5.146 -0.367 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.801 -5.524 -2.852 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.333 -6.729 -1.697 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.684 -5.662 -1.967 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.244 -6.781 -0.739 1.00 0.00 H new ATOM 111 N LYS A 10 3.991 -2.356 -1.203 1.00 0.00 N ATOM 112 CA LYS A 10 3.539 -1.123 -1.823 1.00 0.00 C ATOM 113 C LYS A 10 2.621 -0.376 -0.854 1.00 0.00 C ATOM 114 O LYS A 10 2.172 0.731 -1.147 1.00 0.00 O ATOM 115 CB LYS A 10 2.895 -1.412 -3.181 1.00 0.00 C ATOM 116 CG LYS A 10 2.706 -0.123 -3.984 1.00 0.00 C ATOM 117 CD LYS A 10 1.441 -0.192 -4.841 1.00 0.00 C ATOM 118 CE LYS A 10 1.726 0.253 -6.276 1.00 0.00 C ATOM 119 NZ LYS A 10 1.709 -0.910 -7.193 1.00 0.00 N ATOM 0 H LYS A 10 3.254 -3.037 -1.021 1.00 0.00 H new ATOM 0 HA LYS A 10 4.385 -0.468 -2.029 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.519 -2.107 -3.743 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.930 -1.898 -3.034 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.643 0.727 -3.305 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.574 0.042 -4.623 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.054 -1.211 -4.843 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.668 0.442 -4.407 1.00 0.00 H new ATOM 0 HE2 LYS A 10 0.981 0.983 -6.591 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.696 0.747 -6.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 1.904 -0.590 -8.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 2.437 -1.593 -6.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.774 -1.364 -7.160 1.00 0.00 H new ATOM 133 N TYR A 11 2.369 -1.012 0.281 1.00 0.00 N ATOM 134 CA TYR A 11 1.512 -0.422 1.295 1.00 0.00 C ATOM 135 C TYR A 11 2.147 0.841 1.881 1.00 0.00 C ATOM 136 O TYR A 11 3.204 0.776 2.506 1.00 0.00 O ATOM 137 CB TYR A 11 1.381 -1.472 2.400 1.00 0.00 C ATOM 138 CG TYR A 11 0.519 -1.026 3.583 1.00 0.00 C ATOM 139 CD1 TYR A 11 -0.790 -0.640 3.377 1.00 0.00 C ATOM 140 CD2 TYR A 11 1.052 -1.009 4.856 1.00 0.00 C ATOM 141 CE1 TYR A 11 -1.601 -0.221 4.491 1.00 0.00 C ATOM 142 CE2 TYR A 11 0.241 -0.589 5.970 1.00 0.00 C ATOM 143 CZ TYR A 11 -1.045 -0.215 5.732 1.00 0.00 C ATOM 144 OH TYR A 11 -1.811 0.181 6.785 1.00 0.00 O ATOM 0 H TYR A 11 2.743 -1.930 0.521 1.00 0.00 H new ATOM 0 HA TYR A 11 0.549 -0.142 0.868 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.954 -2.381 1.975 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.376 -1.727 2.764 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.206 -0.652 2.380 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.077 -1.310 5.017 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.627 0.082 4.344 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.645 -0.571 6.971 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.674 1.138 6.948 1.00 0.00 H new ATOM 154 N SER A 12 1.474 1.962 1.659 1.00 0.00 N ATOM 155 CA SER A 12 1.959 3.236 2.158 1.00 0.00 C ATOM 156 C SER A 12 0.782 4.103 2.610 1.00 0.00 C ATOM 157 O SER A 12 0.404 5.051 1.923 1.00 0.00 O ATOM 158 CB SER A 12 2.779 3.968 1.094 1.00 0.00 C ATOM 159 OG SER A 12 4.100 4.260 1.544 1.00 0.00 O ATOM 0 H SER A 12 0.597 2.013 1.140 1.00 0.00 H new ATOM 0 HA SER A 12 2.610 3.044 3.011 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.830 3.358 0.192 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.275 4.896 0.823 1.00 0.00 H new ATOM 0 HG SER A 12 4.591 4.726 0.836 1.00 0.00 H new ATOM 165 N CYS A 13 0.236 3.748 3.763 1.00 0.00 N ATOM 166 CA CYS A 13 -0.891 4.482 4.316 1.00 0.00 C ATOM 167 C CYS A 13 -0.808 4.411 5.842 1.00 0.00 C ATOM 168 O CYS A 13 -0.952 5.425 6.523 1.00 0.00 O ATOM 169 CB CYS A 13 -2.224 3.949 3.790 1.00 0.00 C ATOM 170 SG CYS A 13 -3.706 4.669 4.588 1.00 0.00 S ATOM 0 H CYS A 13 0.552 2.962 4.330 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.842 5.524 4.000 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.278 4.138 2.718 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.245 2.867 3.924 1.00 0.00 H new HETATM 175 N NH2 A 14 -0.578 3.202 6.335 1.00 0.00 N TER 178 NH2 A 14