USER MOD reduce.3.24.130724 H: found=0, std=0, add=68, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 69 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= -0.169 USER MOD Single : A 8 ASN : amide:sc= -1.31 K(o=-1.3,f=-3.6!) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc= -0.0551 X(o=-0.055,f=0) USER MOD ----------------------------------------------------------------- ATOM 46 N VAL A 3 4.444 -2.017 1.638 1.00 1.81 N ATOM 47 CA VAL A 3 5.147 -0.894 1.048 1.00 1.16 C ATOM 48 C VAL A 3 4.276 0.361 1.098 1.00 0.79 C ATOM 49 O VAL A 3 3.284 0.479 0.378 1.00 1.09 O ATOM 50 CB VAL A 3 5.609 -1.194 -0.402 1.00 1.42 C ATOM 51 CG1 VAL A 3 4.445 -1.569 -1.307 1.00 2.24 C ATOM 52 CG2 VAL A 3 6.372 -0.010 -0.974 1.00 2.32 C ATOM 0 HA VAL A 3 6.047 -0.720 1.637 1.00 1.16 H new ATOM 0 HB VAL A 3 6.275 -2.056 -0.359 1.00 1.42 H new ATOM 0 HG11 VAL A 3 4.816 -1.770 -2.312 1.00 2.24 H new ATOM 0 HG12 VAL A 3 3.953 -2.460 -0.917 1.00 2.24 H new ATOM 0 HG13 VAL A 3 3.731 -0.746 -1.342 1.00 2.24 H new ATOM 0 HG21 VAL A 3 6.688 -0.238 -1.992 1.00 2.32 H new ATOM 0 HG22 VAL A 3 5.727 0.869 -0.983 1.00 2.32 H new ATOM 0 HG23 VAL A 3 7.249 0.190 -0.358 1.00 2.32 H new ATOM 62 N PRO A 4 4.604 1.296 2.001 1.00 1.19 N ATOM 63 CA PRO A 4 3.863 2.546 2.153 1.00 1.55 C ATOM 64 C PRO A 4 4.160 3.535 1.027 1.00 1.20 C ATOM 65 O PRO A 4 4.986 4.439 1.177 1.00 1.69 O ATOM 66 CB PRO A 4 4.350 3.106 3.500 1.00 2.47 C ATOM 67 CG PRO A 4 5.204 2.039 4.103 1.00 2.67 C ATOM 68 CD PRO A 4 5.708 1.210 2.961 1.00 1.97 C ATOM 0 HA PRO A 4 2.786 2.381 2.116 1.00 1.55 H new ATOM 0 HB2 PRO A 4 4.917 4.026 3.358 1.00 2.47 H new ATOM 0 HB3 PRO A 4 3.509 3.347 4.150 1.00 2.47 H new ATOM 0 HG2 PRO A 4 6.032 2.474 4.663 1.00 2.67 H new ATOM 0 HG3 PRO A 4 4.630 1.430 4.802 1.00 2.67 H new ATOM 0 HD2 PRO A 4 6.636 1.606 2.550 1.00 1.97 H new ATOM 0 HD3 PRO A 4 5.906 0.181 3.262 1.00 1.97 H new ATOM 76 N SER A 5 3.490 3.353 -0.102 1.00 0.70 N ATOM 77 CA SER A 5 3.668 4.230 -1.248 1.00 1.12 C ATOM 78 C SER A 5 2.590 5.312 -1.274 1.00 0.92 C ATOM 79 O SER A 5 1.886 5.478 -2.272 1.00 1.52 O ATOM 80 CB SER A 5 3.618 3.399 -2.531 1.00 1.85 C ATOM 81 OG SER A 5 2.471 2.561 -2.545 1.00 2.58 O ATOM 0 H SER A 5 2.815 2.602 -0.248 1.00 0.70 H new ATOM 0 HA SER A 5 4.637 4.723 -1.172 1.00 1.12 H new ATOM 0 HB2 SER A 5 3.601 4.060 -3.397 1.00 1.85 H new ATOM 0 HB3 SER A 5 4.519 2.791 -2.611 1.00 1.85 H new ATOM 0 HG SER A 5 2.457 2.039 -3.375 1.00 2.58 H new ATOM 87 N GLY A 6 2.470 6.052 -0.180 1.00 0.53 N ATOM 88 CA GLY A 6 1.400 7.023 -0.069 1.00 0.54 C ATOM 89 C GLY A 6 0.071 6.337 0.141 1.00 0.40 C ATOM 90 O GLY A 6 -0.043 5.458 0.995 1.00 0.40 O ATOM 0 H GLY A 6 3.090 5.998 0.628 1.00 0.53 H new ATOM 0 HA2 GLY A 6 1.601 7.698 0.763 1.00 0.54 H new ATOM 0 HA3 GLY A 6 1.361 7.632 -0.972 1.00 0.54 H new ATOM 94 N PRO A 7 -0.954 6.707 -0.628 1.00 0.49 N ATOM 95 CA PRO A 7 -2.238 6.024 -0.594 1.00 0.53 C ATOM 96 C PRO A 7 -2.208 4.779 -1.455 1.00 0.57 C ATOM 97 O PRO A 7 -1.392 4.672 -2.376 1.00 0.78 O ATOM 98 CB PRO A 7 -3.179 7.059 -1.190 1.00 0.79 C ATOM 99 CG PRO A 7 -2.332 7.723 -2.213 1.00 0.90 C ATOM 100 CD PRO A 7 -0.956 7.818 -1.597 1.00 0.71 C ATOM 0 HA PRO A 7 -2.525 5.692 0.404 1.00 0.53 H new ATOM 0 HB2 PRO A 7 -4.061 6.596 -1.633 1.00 0.79 H new ATOM 0 HB3 PRO A 7 -3.533 7.764 -0.438 1.00 0.79 H new ATOM 0 HG2 PRO A 7 -2.309 7.147 -3.138 1.00 0.90 H new ATOM 0 HG3 PRO A 7 -2.719 8.711 -2.462 1.00 0.90 H new ATOM 0 HD2 PRO A 7 -0.170 7.705 -2.344 1.00 0.71 H new ATOM 0 HD3 PRO A 7 -0.797 8.780 -1.110 1.00 0.71 H new ATOM 108 N ASN A 8 -3.106 3.860 -1.158 1.00 0.65 N ATOM 109 CA ASN A 8 -3.131 2.563 -1.813 1.00 0.83 C ATOM 110 C ASN A 8 -1.737 1.916 -1.801 1.00 0.79 C ATOM 111 O ASN A 8 -1.152 1.644 -2.849 1.00 1.02 O ATOM 112 CB ASN A 8 -3.667 2.715 -3.243 1.00 1.11 C ATOM 113 CG ASN A 8 -3.652 1.414 -4.028 1.00 1.84 C ATOM 114 OD1 ASN A 8 -3.874 0.337 -3.473 1.00 2.65 O ATOM 115 ND2 ASN A 8 -3.375 1.502 -5.317 1.00 2.25 N ATOM 0 H ASN A 8 -3.837 3.989 -0.459 1.00 0.65 H new ATOM 0 HA ASN A 8 -3.799 1.900 -1.263 1.00 0.83 H new ATOM 0 HB2 ASN A 8 -4.687 3.096 -3.203 1.00 1.11 H new ATOM 0 HB3 ASN A 8 -3.069 3.458 -3.771 1.00 1.11 H new ATOM 0 HD21 ASN A 8 -3.339 0.659 -5.890 1.00 2.25 H new ATOM 0 HD22 ASN A 8 -3.197 2.413 -5.739 1.00 2.25 H new ATOM 122 N PRO A 9 -1.159 1.700 -0.602 1.00 0.71 N ATOM 123 CA PRO A 9 0.112 0.987 -0.470 1.00 0.86 C ATOM 124 C PRO A 9 0.001 -0.448 -0.983 1.00 0.96 C ATOM 125 O PRO A 9 0.551 -0.790 -2.029 1.00 1.99 O ATOM 126 CB PRO A 9 0.379 1.000 1.041 1.00 0.94 C ATOM 127 CG PRO A 9 -0.445 2.123 1.566 1.00 0.91 C ATOM 128 CD PRO A 9 -1.666 2.163 0.702 1.00 0.73 C ATOM 0 HA PRO A 9 0.910 1.448 -1.051 1.00 0.86 H new ATOM 0 HB2 PRO A 9 0.095 0.053 1.500 1.00 0.94 H new ATOM 0 HB3 PRO A 9 1.437 1.153 1.254 1.00 0.94 H new ATOM 0 HG2 PRO A 9 -0.709 1.960 2.611 1.00 0.91 H new ATOM 0 HG3 PRO A 9 0.100 3.065 1.518 1.00 0.91 H new ATOM 0 HD2 PRO A 9 -2.453 1.513 1.084 1.00 0.73 H new ATOM 0 HD3 PRO A 9 -2.085 3.167 0.640 1.00 0.73 H new ATOM 136 N LEU A 10 -0.739 -1.271 -0.244 1.00 0.60 N ATOM 137 CA LEU A 10 -0.974 -2.661 -0.622 1.00 0.59 C ATOM 138 C LEU A 10 -2.222 -3.197 0.064 1.00 0.53 C ATOM 139 O LEU A 10 -2.351 -4.398 0.292 1.00 0.85 O ATOM 140 CB LEU A 10 0.225 -3.529 -0.235 1.00 0.85 C ATOM 141 CG LEU A 10 1.329 -3.647 -1.285 1.00 1.22 C ATOM 142 CD1 LEU A 10 2.490 -4.460 -0.739 1.00 1.94 C ATOM 143 CD2 LEU A 10 0.793 -4.284 -2.558 1.00 1.97 C ATOM 0 H LEU A 10 -1.190 -0.995 0.628 1.00 0.60 H new ATOM 0 HA LEU A 10 -1.114 -2.698 -1.702 1.00 0.59 H new ATOM 0 HB2 LEU A 10 0.661 -3.126 0.679 1.00 0.85 H new ATOM 0 HB3 LEU A 10 -0.136 -4.530 -0.001 1.00 0.85 H new ATOM 0 HG LEU A 10 1.684 -2.645 -1.525 1.00 1.22 H new ATOM 0 HD11 LEU A 10 3.269 -4.536 -1.497 1.00 1.94 H new ATOM 0 HD12 LEU A 10 2.893 -3.970 0.147 1.00 1.94 H new ATOM 0 HD13 LEU A 10 2.142 -5.459 -0.475 1.00 1.94 H new ATOM 0 HD21 LEU A 10 1.595 -4.359 -3.293 1.00 1.97 H new ATOM 0 HD22 LEU A 10 0.412 -5.280 -2.334 1.00 1.97 H new ATOM 0 HD23 LEU A 10 -0.012 -3.670 -2.961 1.00 1.97 H new ATOM 155 N HIS A 11 -3.132 -2.301 0.407 1.00 0.78 N ATOM 156 CA HIS A 11 -4.318 -2.684 1.171 1.00 1.07 C ATOM 157 C HIS A 11 -5.597 -2.088 0.573 1.00 1.13 C ATOM 158 O HIS A 11 -6.671 -2.679 0.694 1.00 1.78 O ATOM 159 CB HIS A 11 -4.149 -2.240 2.628 1.00 1.65 C ATOM 160 CG HIS A 11 -5.190 -2.768 3.567 1.00 2.27 C ATOM 161 ND1 HIS A 11 -5.042 -3.945 4.268 1.00 2.69 N ATOM 162 CD2 HIS A 11 -6.386 -2.258 3.943 1.00 3.00 C ATOM 163 CE1 HIS A 11 -6.099 -4.134 5.033 1.00 3.39 C ATOM 164 NE2 HIS A 11 -6.928 -3.125 4.857 1.00 3.63 N ATOM 0 H HIS A 11 -3.078 -1.310 0.173 1.00 0.78 H new ATOM 0 HA HIS A 11 -4.418 -3.768 1.127 1.00 1.07 H new ATOM 0 HB2 HIS A 11 -3.167 -2.558 2.979 1.00 1.65 H new ATOM 0 HB3 HIS A 11 -4.164 -1.151 2.666 1.00 1.65 H new ATOM 0 HD2 HIS A 11 -6.831 -1.340 3.589 1.00 3.00 H new ATOM 0 HE1 HIS A 11 -6.258 -4.974 5.693 1.00 3.39 H new ATOM 0 HE2 HIS A 11 -7.827 -3.008 5.325 1.00 3.63 H new ATOM 173 N ASN A 12 -5.480 -0.922 -0.053 1.00 1.22 N ATOM 174 CA ASN A 12 -6.635 -0.238 -0.636 1.00 1.61 C ATOM 175 C ASN A 12 -7.300 -1.099 -1.702 1.00 2.36 C ATOM 176 O ASN A 12 -6.646 -1.395 -2.724 1.00 2.92 O ATOM 177 CB ASN A 12 -6.223 1.120 -1.224 1.00 1.56 C ATOM 178 CG ASN A 12 -7.372 1.849 -1.900 1.00 2.33 C ATOM 179 OD1 ASN A 12 -8.110 2.599 -1.259 1.00 2.99 O ATOM 180 ND2 ASN A 12 -7.521 1.651 -3.201 1.00 2.95 N ATOM 181 OXT ASN A 12 -8.479 -1.473 -1.519 1.00 2.95 O ATOM 0 H ASN A 12 -4.596 -0.427 -0.171 1.00 1.22 H new ATOM 0 HA ASN A 12 -7.358 -0.065 0.161 1.00 1.61 H new ATOM 0 HB2 ASN A 12 -5.821 1.747 -0.428 1.00 1.56 H new ATOM 0 HB3 ASN A 12 -5.421 0.968 -1.947 1.00 1.56 H new ATOM 0 HD21 ASN A 12 -8.267 2.128 -3.707 1.00 2.95 H new ATOM 0 HD22 ASN A 12 -6.889 1.022 -3.697 1.00 2.95 H new