USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 82 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 Single : A 1 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 1 HIS N :NH3+ -119:sc= 0.153 (180deg=0) USER MOD Single : A 5 SER OG : rot -44:sc= 0.6 USER MOD Single : A 8 ASN : amide:sc= -0.0448 X(o=-0.045,f=0.043) USER MOD Single : A 11 SER OG : rot 180:sc= -0.556 USER MOD Single : A 12 ASN : amide:sc= -0.717 X(o=-0.72,f=-1) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -6.615 -3.666 2.703 1.00 3.20 N ATOM 2 CA HIS A 1 -7.388 -2.652 1.948 1.00 2.79 C ATOM 3 C HIS A 1 -6.571 -2.150 0.763 1.00 2.15 C ATOM 4 O HIS A 1 -5.389 -2.481 0.653 1.00 2.66 O ATOM 5 CB HIS A 1 -7.806 -1.486 2.855 1.00 3.59 C ATOM 6 CG HIS A 1 -8.840 -1.852 3.878 1.00 4.44 C ATOM 7 ND1 HIS A 1 -10.194 -1.688 3.676 1.00 5.02 N ATOM 8 CD2 HIS A 1 -8.710 -2.377 5.118 1.00 5.19 C ATOM 9 CE1 HIS A 1 -10.847 -2.095 4.748 1.00 5.90 C ATOM 10 NE2 HIS A 1 -9.970 -2.518 5.636 1.00 6.01 N ATOM 0 H1 HIS A 1 -7.127 -4.571 2.694 1.00 3.20 H new ATOM 0 H2 HIS A 1 -5.682 -3.792 2.261 1.00 3.20 H new ATOM 0 H3 HIS A 1 -6.492 -3.348 3.686 1.00 3.20 H new ATOM 0 HA HIS A 1 -8.298 -3.121 1.574 1.00 2.79 H new ATOM 0 HB2 HIS A 1 -6.923 -1.102 3.366 1.00 3.59 H new ATOM 0 HB3 HIS A 1 -8.193 -0.677 2.235 1.00 3.59 H new ATOM 0 HD2 HIS A 1 -7.784 -2.637 5.609 1.00 5.19 H new ATOM 0 HE1 HIS A 1 -11.919 -2.083 4.876 1.00 5.90 H new ATOM 0 HE2 HIS A 1 -10.193 -2.890 6.559 1.00 6.01 H new ATOM 21 N GLU A 2 -7.176 -1.362 -0.117 1.00 1.36 N ATOM 22 CA GLU A 2 -6.538 -1.022 -1.388 1.00 0.94 C ATOM 23 C GLU A 2 -5.300 -0.129 -1.227 1.00 0.89 C ATOM 24 O GLU A 2 -4.241 -0.436 -1.781 1.00 1.36 O ATOM 25 CB GLU A 2 -7.541 -0.377 -2.351 1.00 0.96 C ATOM 26 CG GLU A 2 -8.237 0.856 -1.802 1.00 0.86 C ATOM 27 CD GLU A 2 -9.030 1.586 -2.864 1.00 1.36 C ATOM 28 OE1 GLU A 2 -10.213 1.243 -3.066 1.00 1.39 O ATOM 29 OE2 GLU A 2 -8.487 2.519 -3.490 1.00 1.95 O ATOM 0 H GLU A 2 -8.098 -0.949 0.021 1.00 1.36 H new ATOM 0 HA GLU A 2 -6.190 -1.964 -1.811 1.00 0.94 H new ATOM 0 HB2 GLU A 2 -7.021 -0.106 -3.270 1.00 0.96 H new ATOM 0 HB3 GLU A 2 -8.296 -1.116 -2.618 1.00 0.96 H new ATOM 0 HG2 GLU A 2 -8.903 0.564 -0.990 1.00 0.86 H new ATOM 0 HG3 GLU A 2 -7.494 1.531 -1.377 1.00 0.86 H new ATOM 36 N VAL A 3 -5.408 0.944 -0.451 1.00 0.45 N ATOM 37 CA VAL A 3 -4.345 1.943 -0.403 1.00 0.55 C ATOM 38 C VAL A 3 -4.082 2.452 1.031 1.00 0.37 C ATOM 39 O VAL A 3 -4.172 3.644 1.326 1.00 0.62 O ATOM 40 CB VAL A 3 -4.680 3.111 -1.367 1.00 0.90 C ATOM 41 CG1 VAL A 3 -5.923 3.878 -0.928 1.00 1.63 C ATOM 42 CG2 VAL A 3 -3.491 4.043 -1.540 1.00 1.79 C ATOM 0 H VAL A 3 -6.210 1.144 0.147 1.00 0.45 H new ATOM 0 HA VAL A 3 -3.421 1.467 -0.731 1.00 0.55 H new ATOM 0 HB VAL A 3 -4.903 2.668 -2.338 1.00 0.90 H new ATOM 0 HG11 VAL A 3 -6.119 4.686 -1.632 1.00 1.63 H new ATOM 0 HG12 VAL A 3 -6.778 3.202 -0.904 1.00 1.63 H new ATOM 0 HG13 VAL A 3 -5.761 4.294 0.066 1.00 1.63 H new ATOM 0 HG21 VAL A 3 -3.758 4.851 -2.221 1.00 1.79 H new ATOM 0 HG22 VAL A 3 -3.213 4.461 -0.573 1.00 1.79 H new ATOM 0 HG23 VAL A 3 -2.649 3.486 -1.950 1.00 1.79 H new ATOM 52 N PRO A 4 -3.739 1.542 1.955 1.00 0.21 N ATOM 53 CA PRO A 4 -3.468 1.872 3.343 1.00 0.40 C ATOM 54 C PRO A 4 -1.971 1.915 3.648 1.00 0.36 C ATOM 55 O PRO A 4 -1.566 1.913 4.811 1.00 0.45 O ATOM 56 CB PRO A 4 -4.122 0.690 4.069 1.00 0.61 C ATOM 57 CG PRO A 4 -4.209 -0.419 3.051 1.00 0.57 C ATOM 58 CD PRO A 4 -3.623 0.104 1.767 1.00 0.37 C ATOM 0 HA PRO A 4 -3.840 2.856 3.630 1.00 0.40 H new ATOM 0 HB2 PRO A 4 -3.529 0.384 4.931 1.00 0.61 H new ATOM 0 HB3 PRO A 4 -5.111 0.958 4.441 1.00 0.61 H new ATOM 0 HG2 PRO A 4 -3.662 -1.298 3.393 1.00 0.57 H new ATOM 0 HG3 PRO A 4 -5.245 -0.725 2.904 1.00 0.57 H new ATOM 0 HD2 PRO A 4 -2.588 -0.209 1.632 1.00 0.37 H new ATOM 0 HD3 PRO A 4 -4.177 -0.241 0.894 1.00 0.37 H new ATOM 66 N SER A 5 -1.162 1.960 2.586 1.00 0.31 N ATOM 67 CA SER A 5 0.291 1.849 2.696 1.00 0.35 C ATOM 68 C SER A 5 0.666 0.518 3.354 1.00 0.30 C ATOM 69 O SER A 5 1.684 0.404 4.040 1.00 0.54 O ATOM 70 CB SER A 5 0.865 3.038 3.482 1.00 0.49 C ATOM 71 OG SER A 5 2.283 3.021 3.493 1.00 1.41 O ATOM 0 H SER A 5 -1.497 2.074 1.629 1.00 0.31 H new ATOM 0 HA SER A 5 0.725 1.871 1.696 1.00 0.35 H new ATOM 0 HB2 SER A 5 0.515 3.971 3.039 1.00 0.49 H new ATOM 0 HB3 SER A 5 0.492 3.012 4.506 1.00 0.49 H new ATOM 0 HG SER A 5 2.598 2.110 3.671 1.00 1.41 H new ATOM 77 N GLY A 6 -0.161 -0.491 3.111 1.00 0.20 N ATOM 78 CA GLY A 6 0.022 -1.780 3.744 1.00 0.29 C ATOM 79 C GLY A 6 0.816 -2.754 2.895 1.00 0.34 C ATOM 80 O GLY A 6 2.044 -2.735 2.936 1.00 0.45 O ATOM 0 H GLY A 6 -0.961 -0.437 2.481 1.00 0.20 H new ATOM 0 HA2 GLY A 6 0.531 -1.640 4.698 1.00 0.29 H new ATOM 0 HA3 GLY A 6 -0.954 -2.212 3.964 1.00 0.29 H new ATOM 84 N PRO A 7 0.139 -3.611 2.101 1.00 0.39 N ATOM 85 CA PRO A 7 0.806 -4.659 1.315 1.00 0.54 C ATOM 86 C PRO A 7 1.853 -4.093 0.358 1.00 0.68 C ATOM 87 O PRO A 7 3.050 -4.222 0.600 1.00 1.75 O ATOM 88 CB PRO A 7 -0.336 -5.328 0.541 1.00 0.62 C ATOM 89 CG PRO A 7 -1.573 -4.975 1.292 1.00 0.66 C ATOM 90 CD PRO A 7 -1.321 -3.626 1.905 1.00 0.46 C ATOM 0 HA PRO A 7 1.355 -5.351 1.953 1.00 0.54 H new ATOM 0 HB2 PRO A 7 -0.381 -4.966 -0.486 1.00 0.62 H new ATOM 0 HB3 PRO A 7 -0.199 -6.408 0.492 1.00 0.62 H new ATOM 0 HG2 PRO A 7 -2.437 -4.945 0.628 1.00 0.66 H new ATOM 0 HG3 PRO A 7 -1.787 -5.718 2.060 1.00 0.66 H new ATOM 0 HD2 PRO A 7 -1.647 -2.819 1.249 1.00 0.46 H new ATOM 0 HD3 PRO A 7 -1.855 -3.506 2.848 1.00 0.46 H new ATOM 98 N ASN A 8 1.403 -3.466 -0.723 1.00 0.49 N ATOM 99 CA ASN A 8 2.311 -2.796 -1.648 1.00 0.47 C ATOM 100 C ASN A 8 1.618 -1.670 -2.425 1.00 0.35 C ATOM 101 O ASN A 8 1.675 -1.627 -3.654 1.00 0.75 O ATOM 102 CB ASN A 8 2.934 -3.810 -2.616 1.00 0.83 C ATOM 103 CG ASN A 8 1.908 -4.643 -3.372 1.00 1.39 C ATOM 104 OD1 ASN A 8 1.432 -4.255 -4.440 1.00 1.97 O ATOM 105 ND2 ASN A 8 1.575 -5.805 -2.834 1.00 2.07 N ATOM 0 H ASN A 8 0.418 -3.407 -0.980 1.00 0.49 H new ATOM 0 HA ASN A 8 3.101 -2.339 -1.052 1.00 0.47 H new ATOM 0 HB2 ASN A 8 3.558 -3.278 -3.334 1.00 0.83 H new ATOM 0 HB3 ASN A 8 3.590 -4.477 -2.057 1.00 0.83 H new ATOM 0 HD21 ASN A 8 0.904 -6.412 -3.305 1.00 2.07 H new ATOM 0 HD22 ASN A 8 1.989 -6.094 -1.948 1.00 2.07 H new ATOM 112 N PRO A 9 0.960 -0.723 -1.730 1.00 0.33 N ATOM 113 CA PRO A 9 0.330 0.422 -2.381 1.00 0.33 C ATOM 114 C PRO A 9 1.367 1.443 -2.826 1.00 0.31 C ATOM 115 O PRO A 9 1.514 1.717 -4.018 1.00 0.44 O ATOM 116 CB PRO A 9 -0.583 1.013 -1.294 1.00 0.40 C ATOM 117 CG PRO A 9 -0.568 0.019 -0.180 1.00 0.53 C ATOM 118 CD PRO A 9 0.752 -0.682 -0.281 1.00 0.75 C ATOM 0 HA PRO A 9 -0.214 0.138 -3.282 1.00 0.33 H new ATOM 0 HB2 PRO A 9 -0.218 1.984 -0.959 1.00 0.40 H new ATOM 0 HB3 PRO A 9 -1.594 1.166 -1.671 1.00 0.40 H new ATOM 0 HG2 PRO A 9 -0.677 0.512 0.786 1.00 0.53 H new ATOM 0 HG3 PRO A 9 -1.394 -0.686 -0.273 1.00 0.53 H new ATOM 0 HD2 PRO A 9 1.545 -0.136 0.230 1.00 0.75 H new ATOM 0 HD3 PRO A 9 0.719 -1.680 0.156 1.00 0.75 H new ATOM 126 N ILE A 10 2.095 1.997 -1.864 1.00 0.34 N ATOM 127 CA ILE A 10 3.131 2.966 -2.172 1.00 0.50 C ATOM 128 C ILE A 10 4.484 2.561 -1.577 1.00 0.58 C ATOM 129 O ILE A 10 5.529 2.831 -2.165 1.00 1.16 O ATOM 130 CB ILE A 10 2.726 4.370 -1.668 1.00 0.69 C ATOM 131 CG1 ILE A 10 3.718 5.435 -2.143 1.00 1.46 C ATOM 132 CG2 ILE A 10 2.602 4.396 -0.151 1.00 1.47 C ATOM 133 CD1 ILE A 10 3.738 5.620 -3.645 1.00 1.75 C ATOM 0 H ILE A 10 1.986 1.791 -0.871 1.00 0.34 H new ATOM 0 HA ILE A 10 3.240 2.993 -3.256 1.00 0.50 H new ATOM 0 HB ILE A 10 1.749 4.601 -2.093 1.00 0.69 H new ATOM 0 HG12 ILE A 10 3.470 6.386 -1.672 1.00 1.46 H new ATOM 0 HG13 ILE A 10 4.718 5.164 -1.806 1.00 1.46 H new ATOM 0 HG21 ILE A 10 2.316 5.396 0.174 1.00 1.47 H new ATOM 0 HG22 ILE A 10 1.842 3.681 0.164 1.00 1.47 H new ATOM 0 HG23 ILE A 10 3.559 4.129 0.297 1.00 1.47 H new ATOM 0 HD11 ILE A 10 4.464 6.390 -3.907 1.00 1.75 H new ATOM 0 HD12 ILE A 10 4.016 4.681 -4.124 1.00 1.75 H new ATOM 0 HD13 ILE A 10 2.748 5.923 -3.988 1.00 1.75 H new ATOM 145 N SER A 11 4.465 1.891 -0.430 1.00 0.54 N ATOM 146 CA SER A 11 5.699 1.584 0.281 1.00 0.74 C ATOM 147 C SER A 11 5.938 0.078 0.391 1.00 0.91 C ATOM 148 O SER A 11 5.644 -0.532 1.421 1.00 1.56 O ATOM 149 CB SER A 11 5.661 2.216 1.674 1.00 1.26 C ATOM 150 OG SER A 11 5.416 3.611 1.590 1.00 2.26 O ATOM 0 H SER A 11 3.616 1.553 0.024 1.00 0.54 H new ATOM 0 HA SER A 11 6.527 2.002 -0.291 1.00 0.74 H new ATOM 0 HB2 SER A 11 4.883 1.741 2.272 1.00 1.26 H new ATOM 0 HB3 SER A 11 6.608 2.039 2.184 1.00 1.26 H new ATOM 0 HG SER A 11 5.394 3.994 2.492 1.00 2.26 H new ATOM 156 N ASN A 12 6.449 -0.508 -0.688 1.00 1.13 N ATOM 157 CA ASN A 12 6.896 -1.902 -0.700 1.00 1.54 C ATOM 158 C ASN A 12 7.402 -2.264 -2.085 1.00 2.23 C ATOM 159 O ASN A 12 6.587 -2.699 -2.927 1.00 2.89 O ATOM 160 CB ASN A 12 5.786 -2.878 -0.293 1.00 1.64 C ATOM 161 CG ASN A 12 6.311 -4.295 -0.133 1.00 2.54 C ATOM 162 OD1 ASN A 12 7.482 -4.504 0.185 1.00 3.25 O ATOM 163 ND2 ASN A 12 5.449 -5.277 -0.336 1.00 3.14 N ATOM 164 OXT ASN A 12 8.606 -2.071 -2.343 1.00 2.65 O ATOM 0 H ASN A 12 6.566 -0.031 -1.582 1.00 1.13 H new ATOM 0 HA ASN A 12 7.697 -1.991 0.034 1.00 1.54 H new ATOM 0 HB2 ASN A 12 5.338 -2.548 0.644 1.00 1.64 H new ATOM 0 HB3 ASN A 12 4.997 -2.865 -1.045 1.00 1.64 H new ATOM 0 HD21 ASN A 12 5.747 -6.247 -0.230 1.00 3.14 H new ATOM 0 HD22 ASN A 12 4.487 -5.065 -0.598 1.00 3.14 H new TER 171 ASN A 12