USER MOD reduce.3.24.130724 H: found=0, std=0, add=59, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 60 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 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.0245 X(o=-0.024,f=0.096) USER MOD Single : A 11 SER OG : rot 142:sc= -0.514 USER MOD ----------------------------------------------------------------- ATOM 36 N VAL A 3 -5.169 2.158 -0.967 1.00 0.45 N ATOM 37 CA VAL A 3 -4.155 3.033 -0.399 1.00 0.55 C ATOM 38 C VAL A 3 -3.967 2.834 1.131 1.00 0.37 C ATOM 39 O VAL A 3 -3.887 3.800 1.890 1.00 0.62 O ATOM 40 CB VAL A 3 -4.521 4.500 -0.722 1.00 0.90 C ATOM 41 CG1 VAL A 3 -5.747 4.961 0.057 1.00 1.63 C ATOM 42 CG2 VAL A 3 -3.337 5.434 -0.508 1.00 1.79 C ATOM 0 HA VAL A 3 -3.198 2.775 -0.852 1.00 0.55 H new ATOM 0 HB VAL A 3 -4.779 4.541 -1.780 1.00 0.90 H new ATOM 0 HG11 VAL A 3 -5.972 5.997 -0.198 1.00 1.63 H new ATOM 0 HG12 VAL A 3 -6.599 4.331 -0.199 1.00 1.63 H new ATOM 0 HG13 VAL A 3 -5.548 4.885 1.126 1.00 1.63 H new ATOM 0 HG21 VAL A 3 -3.632 6.456 -0.745 1.00 1.79 H new ATOM 0 HG22 VAL A 3 -3.015 5.381 0.532 1.00 1.79 H new ATOM 0 HG23 VAL A 3 -2.515 5.134 -1.158 1.00 1.79 H new ATOM 52 N PRO A 4 -3.847 1.583 1.622 1.00 0.21 N ATOM 53 CA PRO A 4 -3.651 1.333 3.048 1.00 0.40 C ATOM 54 C PRO A 4 -2.186 1.469 3.460 1.00 0.36 C ATOM 55 O PRO A 4 -1.852 1.407 4.644 1.00 0.45 O ATOM 56 CB PRO A 4 -4.127 -0.112 3.243 1.00 0.61 C ATOM 57 CG PRO A 4 -4.430 -0.654 1.879 1.00 0.57 C ATOM 58 CD PRO A 4 -3.889 0.326 0.872 1.00 0.37 C ATOM 0 HA PRO A 4 -4.194 2.053 3.660 1.00 0.40 H new ATOM 0 HB2 PRO A 4 -3.359 -0.709 3.735 1.00 0.61 H new ATOM 0 HB3 PRO A 4 -5.012 -0.145 3.878 1.00 0.61 H new ATOM 0 HG2 PRO A 4 -3.971 -1.634 1.745 1.00 0.57 H new ATOM 0 HG3 PRO A 4 -5.504 -0.784 1.748 1.00 0.57 H new ATOM 0 HD2 PRO A 4 -2.900 0.035 0.517 1.00 0.37 H new ATOM 0 HD3 PRO A 4 -4.533 0.401 -0.004 1.00 0.37 H new ATOM 66 N SER A 5 -1.322 1.646 2.456 1.00 0.31 N ATOM 67 CA SER A 5 0.123 1.778 2.653 1.00 0.35 C ATOM 68 C SER A 5 0.715 0.559 3.365 1.00 0.30 C ATOM 69 O SER A 5 1.793 0.634 3.952 1.00 0.54 O ATOM 70 CB SER A 5 0.437 3.061 3.428 1.00 0.49 C ATOM 71 OG SER A 5 -0.010 4.202 2.714 1.00 1.41 O ATOM 0 H SER A 5 -1.608 1.702 1.479 1.00 0.31 H new ATOM 0 HA SER A 5 0.588 1.835 1.669 1.00 0.35 H new ATOM 0 HB2 SER A 5 -0.043 3.027 4.406 1.00 0.49 H new ATOM 0 HB3 SER A 5 1.511 3.133 3.602 1.00 0.49 H new ATOM 0 HG SER A 5 0.198 5.011 3.226 1.00 1.41 H new ATOM 77 N GLY A 6 0.013 -0.565 3.285 1.00 0.20 N ATOM 78 CA GLY A 6 0.457 -1.768 3.958 1.00 0.29 C ATOM 79 C GLY A 6 1.301 -2.662 3.072 1.00 0.34 C ATOM 80 O GLY A 6 2.524 -2.521 3.040 1.00 0.45 O ATOM 0 H GLY A 6 -0.858 -0.663 2.764 1.00 0.20 H new ATOM 0 HA2 GLY A 6 1.033 -1.493 4.841 1.00 0.29 H new ATOM 0 HA3 GLY A 6 -0.413 -2.326 4.305 1.00 0.29 H new ATOM 84 N PRO A 7 0.666 -3.587 2.326 1.00 0.39 N ATOM 85 CA PRO A 7 1.374 -4.572 1.496 1.00 0.54 C ATOM 86 C PRO A 7 2.282 -3.929 0.445 1.00 0.68 C ATOM 87 O PRO A 7 3.496 -3.843 0.636 1.00 1.75 O ATOM 88 CB PRO A 7 0.248 -5.373 0.826 1.00 0.62 C ATOM 89 CG PRO A 7 -0.980 -4.540 0.982 1.00 0.66 C ATOM 90 CD PRO A 7 -0.793 -3.756 2.247 1.00 0.46 C ATOM 0 HA PRO A 7 2.044 -5.185 2.098 1.00 0.54 H new ATOM 0 HB2 PRO A 7 0.468 -5.555 -0.226 1.00 0.62 H new ATOM 0 HB3 PRO A 7 0.124 -6.347 1.299 1.00 0.62 H new ATOM 0 HG2 PRO A 7 -1.111 -3.876 0.128 1.00 0.66 H new ATOM 0 HG3 PRO A 7 -1.871 -5.166 1.039 1.00 0.66 H new ATOM 0 HD2 PRO A 7 -1.308 -2.796 2.205 1.00 0.46 H new ATOM 0 HD3 PRO A 7 -1.184 -4.290 3.113 1.00 0.46 H new ATOM 98 N ASN A 8 1.695 -3.477 -0.657 1.00 0.49 N ATOM 99 CA ASN A 8 2.460 -2.811 -1.704 1.00 0.47 C ATOM 100 C ASN A 8 1.652 -1.735 -2.443 1.00 0.35 C ATOM 101 O ASN A 8 1.671 -1.688 -3.669 1.00 0.75 O ATOM 102 CB ASN A 8 2.981 -3.844 -2.708 1.00 0.83 C ATOM 103 CG ASN A 8 1.905 -4.804 -3.193 1.00 1.39 C ATOM 104 OD1 ASN A 8 1.206 -4.537 -4.170 1.00 1.97 O ATOM 105 ND2 ASN A 8 1.775 -5.936 -2.519 1.00 2.07 N ATOM 0 H ASN A 8 0.696 -3.559 -0.848 1.00 0.49 H new ATOM 0 HA ASN A 8 3.293 -2.307 -1.214 1.00 0.47 H new ATOM 0 HB2 ASN A 8 3.408 -3.324 -3.565 1.00 0.83 H new ATOM 0 HB3 ASN A 8 3.787 -4.415 -2.247 1.00 0.83 H new ATOM 0 HD21 ASN A 8 1.077 -6.622 -2.805 1.00 2.07 H new ATOM 0 HD22 ASN A 8 2.373 -6.122 -1.714 1.00 2.07 H new ATOM 112 N PRO A 9 0.933 -0.844 -1.730 1.00 0.33 N ATOM 113 CA PRO A 9 0.214 0.255 -2.368 1.00 0.33 C ATOM 114 C PRO A 9 1.171 1.381 -2.745 1.00 0.31 C ATOM 115 O PRO A 9 1.443 1.622 -3.921 1.00 0.44 O ATOM 116 CB PRO A 9 -0.782 0.718 -1.291 1.00 0.40 C ATOM 117 CG PRO A 9 -0.639 -0.259 -0.167 1.00 0.53 C ATOM 118 CD PRO A 9 0.745 -0.816 -0.281 1.00 0.75 C ATOM 0 HA PRO A 9 -0.278 -0.043 -3.294 1.00 0.33 H new ATOM 0 HB2 PRO A 9 -0.559 1.732 -0.960 1.00 0.40 H new ATOM 0 HB3 PRO A 9 -1.801 0.726 -1.677 1.00 0.40 H new ATOM 0 HG2 PRO A 9 -0.785 0.230 0.796 1.00 0.53 H new ATOM 0 HG3 PRO A 9 -1.386 -1.050 -0.240 1.00 0.53 H new ATOM 0 HD2 PRO A 9 1.482 -0.185 0.216 1.00 0.75 H new ATOM 0 HD3 PRO A 9 0.825 -1.809 0.162 1.00 0.75 H new ATOM 126 N ILE A 10 1.686 2.058 -1.730 1.00 0.34 N ATOM 127 CA ILE A 10 2.736 3.045 -1.918 1.00 0.50 C ATOM 128 C ILE A 10 4.033 2.491 -1.332 1.00 0.58 C ATOM 129 O ILE A 10 5.123 3.019 -1.550 1.00 1.16 O ATOM 130 CB ILE A 10 2.373 4.386 -1.235 1.00 0.69 C ATOM 131 CG1 ILE A 10 0.962 4.825 -1.641 1.00 1.46 C ATOM 132 CG2 ILE A 10 3.385 5.469 -1.599 1.00 1.47 C ATOM 133 CD1 ILE A 10 0.498 6.097 -0.962 1.00 1.75 C ATOM 0 H ILE A 10 1.390 1.940 -0.761 1.00 0.34 H new ATOM 0 HA ILE A 10 2.856 3.241 -2.983 1.00 0.50 H new ATOM 0 HB ILE A 10 2.400 4.238 -0.155 1.00 0.69 H new ATOM 0 HG12 ILE A 10 0.933 4.970 -2.721 1.00 1.46 H new ATOM 0 HG13 ILE A 10 0.261 4.023 -1.408 1.00 1.46 H new ATOM 0 HG21 ILE A 10 3.111 6.403 -1.108 1.00 1.47 H new ATOM 0 HG22 ILE A 10 4.378 5.164 -1.270 1.00 1.47 H new ATOM 0 HG23 ILE A 10 3.390 5.614 -2.679 1.00 1.47 H new ATOM 0 HD11 ILE A 10 -0.509 6.343 -1.300 1.00 1.75 H new ATOM 0 HD12 ILE A 10 0.493 5.952 0.118 1.00 1.75 H new ATOM 0 HD13 ILE A 10 1.175 6.913 -1.215 1.00 1.75 H new ATOM 145 N SER A 11 3.892 1.391 -0.603 1.00 0.54 N ATOM 146 CA SER A 11 5.010 0.757 0.069 1.00 0.74 C ATOM 147 C SER A 11 5.521 -0.444 -0.725 1.00 0.91 C ATOM 148 O SER A 11 5.305 -1.599 -0.349 1.00 1.56 O ATOM 149 CB SER A 11 4.580 0.336 1.475 1.00 1.26 C ATOM 150 OG SER A 11 3.290 -0.255 1.454 1.00 2.26 O ATOM 0 H SER A 11 3.000 0.917 -0.464 1.00 0.54 H new ATOM 0 HA SER A 11 5.830 1.471 0.142 1.00 0.74 H new ATOM 0 HB2 SER A 11 5.302 -0.371 1.884 1.00 1.26 H new ATOM 0 HB3 SER A 11 4.576 1.204 2.134 1.00 1.26 H new ATOM 0 HG SER A 11 3.262 -1.003 2.087 1.00 2.26 H new