USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 63 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 LYS NZ :NH3+ 158:sc= -0.0277 (180deg=-0.297) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.0826 K(o=-0.083,f=-1.8!) USER MOD Single : A 11 SER OG : rot 180:sc=-0.00837 USER MOD ----------------------------------------------------------------- ATOM 69 N LYS A 5 2.895 -0.860 0.104 1.00 54.22 N ATOM 70 CA LYS A 5 2.853 -1.939 -0.877 1.00 30.30 C ATOM 71 C LYS A 5 2.425 -1.416 -2.245 1.00 3.04 C ATOM 72 O LYS A 5 1.458 -0.663 -2.358 1.00 75.51 O ATOM 73 CB LYS A 5 1.891 -3.037 -0.416 1.00 73.44 C ATOM 74 CG LYS A 5 2.249 -4.418 -0.938 1.00 42.53 C ATOM 75 CD LYS A 5 1.725 -4.633 -2.348 1.00 33.34 C ATOM 76 CE LYS A 5 1.549 -6.113 -2.657 1.00 33.04 C ATOM 77 NZ LYS A 5 0.422 -6.709 -1.886 1.00 61.34 N ATOM 0 HA LYS A 5 3.857 -2.355 -0.965 1.00 30.30 H new ATOM 0 HB2 LYS A 5 1.877 -3.062 0.674 1.00 73.44 H new ATOM 0 HB3 LYS A 5 0.882 -2.785 -0.742 1.00 73.44 H new ATOM 0 HG2 LYS A 5 3.332 -4.542 -0.928 1.00 42.53 H new ATOM 0 HG3 LYS A 5 1.835 -5.178 -0.275 1.00 42.53 H new ATOM 0 HD2 LYS A 5 0.771 -4.120 -2.465 1.00 33.34 H new ATOM 0 HD3 LYS A 5 2.415 -4.190 -3.066 1.00 33.34 H new ATOM 0 HE2 LYS A 5 1.368 -6.243 -3.724 1.00 33.04 H new ATOM 0 HE3 LYS A 5 2.471 -6.645 -2.423 1.00 33.04 H new ATOM 0 HZ1 LYS A 5 0.090 -7.570 -2.366 1.00 61.34 H new ATOM 0 HZ2 LYS A 5 0.746 -6.950 -0.928 1.00 61.34 H new ATOM 0 HZ3 LYS A 5 -0.358 -6.024 -1.826 1.00 61.34 H new ATOM 91 N VAL A 6 3.153 -1.820 -3.281 1.00 40.32 N ATOM 92 CA VAL A 6 2.848 -1.393 -4.642 1.00 3.24 C ATOM 93 C VAL A 6 1.887 -2.363 -5.319 1.00 34.04 C ATOM 94 O VAL A 6 2.082 -3.578 -5.278 1.00 21.11 O ATOM 95 CB VAL A 6 4.126 -1.277 -5.493 1.00 1.31 C ATOM 96 CG1 VAL A 6 3.813 -0.654 -6.845 1.00 34.23 C ATOM 97 CG2 VAL A 6 5.183 -0.468 -4.757 1.00 44.00 C ATOM 0 H VAL A 6 3.958 -2.442 -3.204 1.00 40.32 H new ATOM 0 HA VAL A 6 2.379 -0.412 -4.569 1.00 3.24 H new ATOM 0 HB VAL A 6 4.520 -2.279 -5.664 1.00 1.31 H new ATOM 0 HG11 VAL A 6 4.728 -0.580 -7.432 1.00 34.23 H new ATOM 0 HG12 VAL A 6 3.092 -1.277 -7.374 1.00 34.23 H new ATOM 0 HG13 VAL A 6 3.395 0.342 -6.699 1.00 34.23 H new ATOM 0 HG21 VAL A 6 6.080 -0.396 -5.372 1.00 44.00 H new ATOM 0 HG22 VAL A 6 4.800 0.532 -4.555 1.00 44.00 H new ATOM 0 HG23 VAL A 6 5.428 -0.960 -3.816 1.00 44.00 H new ATOM 107 N TYR A 7 0.846 -1.819 -5.941 1.00 0.41 N ATOM 108 CA TYR A 7 -0.148 -2.636 -6.626 1.00 20.00 C ATOM 109 C TYR A 7 0.134 -2.696 -8.123 1.00 44.54 C ATOM 110 O TYR A 7 0.845 -1.859 -8.682 1.00 4.01 O ATOM 111 CB TYR A 7 -1.551 -2.080 -6.381 1.00 13.22 C ATOM 112 CG TYR A 7 -2.205 -2.616 -5.128 1.00 20.05 C ATOM 113 CD1 TYR A 7 -2.305 -3.984 -4.903 1.00 11.11 C ATOM 114 CD2 TYR A 7 -2.725 -1.756 -4.168 1.00 43.34 C ATOM 115 CE1 TYR A 7 -2.902 -4.479 -3.759 1.00 52.35 C ATOM 116 CE2 TYR A 7 -3.322 -2.242 -3.021 1.00 44.32 C ATOM 117 CZ TYR A 7 -3.408 -3.603 -2.822 1.00 61.30 C ATOM 118 OH TYR A 7 -4.004 -4.091 -1.681 1.00 52.04 O ATOM 0 H TYR A 7 0.669 -0.815 -5.985 1.00 0.41 H new ATOM 0 HA TYR A 7 -0.090 -3.647 -6.224 1.00 20.00 H new ATOM 0 HB2 TYR A 7 -1.496 -0.993 -6.315 1.00 13.22 H new ATOM 0 HB3 TYR A 7 -2.181 -2.316 -7.239 1.00 13.22 H new ATOM 0 HD1 TYR A 7 -1.909 -4.672 -5.635 1.00 11.11 H new ATOM 0 HD2 TYR A 7 -2.661 -0.689 -4.321 1.00 43.34 H new ATOM 0 HE1 TYR A 7 -2.972 -5.545 -3.600 1.00 52.35 H new ATOM 0 HE2 TYR A 7 -3.719 -1.559 -2.284 1.00 44.32 H new ATOM 0 HH TYR A 7 -4.306 -3.343 -1.124 1.00 52.04 H new ATOM 128 N PRO A 8 -0.437 -3.708 -8.793 1.00 15.22 N ATOM 129 CA PRO A 8 -0.264 -3.901 -10.235 1.00 71.12 C ATOM 130 C PRO A 8 -0.976 -2.830 -11.053 1.00 74.13 C ATOM 131 O PRO A 8 -0.644 -2.600 -12.215 1.00 71.34 O ATOM 132 CB PRO A 8 -0.894 -5.273 -10.487 1.00 70.31 C ATOM 133 CG PRO A 8 -1.882 -5.444 -9.386 1.00 62.21 C ATOM 134 CD PRO A 8 -1.298 -4.742 -8.192 1.00 41.34 C ATOM 0 HA PRO A 8 0.783 -3.836 -10.532 1.00 71.12 H new ATOM 0 HB2 PRO A 8 -1.378 -5.313 -11.463 1.00 70.31 H new ATOM 0 HB3 PRO A 8 -0.143 -6.063 -10.471 1.00 70.31 H new ATOM 0 HG2 PRO A 8 -2.847 -5.015 -9.657 1.00 62.21 H new ATOM 0 HG3 PRO A 8 -2.051 -6.500 -9.174 1.00 62.21 H new ATOM 0 HD2 PRO A 8 -2.074 -4.304 -7.564 1.00 41.34 H new ATOM 0 HD3 PRO A 8 -0.727 -5.425 -7.563 1.00 41.34 H new ATOM 142 N ASN A 9 -1.957 -2.177 -10.439 1.00 12.31 N ATOM 143 CA ASN A 9 -2.716 -1.128 -11.112 1.00 25.13 C ATOM 144 C ASN A 9 -1.841 0.094 -11.373 1.00 71.11 C ATOM 145 O ASN A 9 -2.159 0.927 -12.222 1.00 4.23 O ATOM 146 CB ASN A 9 -3.931 -0.730 -10.271 1.00 24.02 C ATOM 147 CG ASN A 9 -5.090 -1.692 -10.438 1.00 22.24 C ATOM 148 OD1 ASN A 9 -5.196 -2.386 -11.449 1.00 43.52 O ATOM 149 ND2 ASN A 9 -5.968 -1.739 -9.442 1.00 21.03 N ATOM 0 H ASN A 9 -2.245 -2.355 -9.477 1.00 12.31 H new ATOM 0 HA ASN A 9 -3.058 -1.519 -12.070 1.00 25.13 H new ATOM 0 HB2 ASN A 9 -3.644 -0.690 -9.220 1.00 24.02 H new ATOM 0 HB3 ASN A 9 -4.252 0.273 -10.553 1.00 24.02 H new ATOM 0 HD21 ASN A 9 -6.769 -2.368 -9.497 1.00 21.03 H new ATOM 0 HD22 ASN A 9 -5.841 -1.146 -8.622 1.00 21.03 H new ATOM 156 N GLY A 10 -0.738 0.194 -10.638 1.00 0.41 N ATOM 157 CA GLY A 10 0.166 1.318 -10.806 1.00 33.53 C ATOM 158 C GLY A 10 0.074 2.310 -9.664 1.00 43.12 C ATOM 159 O GLY A 10 0.692 3.374 -9.707 1.00 14.11 O ATOM 0 H GLY A 10 -0.454 -0.482 -9.929 1.00 0.41 H new ATOM 0 HA2 GLY A 10 1.189 0.950 -10.882 1.00 33.53 H new ATOM 0 HA3 GLY A 10 -0.060 1.826 -11.744 1.00 33.53 H new ATOM 163 N SER A 11 -0.699 1.963 -8.640 1.00 71.02 N ATOM 164 CA SER A 11 -0.873 2.834 -7.484 1.00 51.41 C ATOM 165 C SER A 11 -0.275 2.201 -6.232 1.00 1.43 C ATOM 166 O SER A 11 0.067 1.019 -6.223 1.00 64.33 O ATOM 167 CB SER A 11 -2.357 3.130 -7.261 1.00 1.23 C ATOM 168 OG SER A 11 -2.533 4.210 -6.360 1.00 24.22 O ATOM 0 H SER A 11 -1.215 1.085 -8.588 1.00 71.02 H new ATOM 0 HA SER A 11 -0.349 3.769 -7.682 1.00 51.41 H new ATOM 0 HB2 SER A 11 -2.831 3.366 -8.214 1.00 1.23 H new ATOM 0 HB3 SER A 11 -2.853 2.242 -6.870 1.00 1.23 H new ATOM 0 HG SER A 11 -3.490 4.380 -6.236 1.00 24.22 H new ATOM 174 N ILE A 12 -0.153 2.998 -5.174 1.00 63.44 N ATOM 175 CA ILE A 12 0.402 2.515 -3.916 1.00 13.14 C ATOM 176 C ILE A 12 -0.685 2.372 -2.855 1.00 44.20 C ATOM 177 O ILE A 12 -1.640 3.148 -2.821 1.00 64.50 O ATOM 178 CB ILE A 12 1.499 3.458 -3.386 1.00 42.34 C ATOM 179 CG1 ILE A 12 2.501 3.782 -4.496 1.00 41.44 C ATOM 180 CG2 ILE A 12 2.205 2.831 -2.194 1.00 13.21 C ATOM 181 CD1 ILE A 12 3.272 2.576 -4.986 1.00 5.34 C ATOM 0 H ILE A 12 -0.431 3.979 -5.164 1.00 63.44 H new ATOM 0 HA ILE A 12 0.840 1.538 -4.119 1.00 13.14 H new ATOM 0 HB ILE A 12 1.033 4.388 -3.059 1.00 42.34 H new ATOM 0 HG12 ILE A 12 1.969 4.228 -5.336 1.00 41.44 H new ATOM 0 HG13 ILE A 12 3.205 4.530 -4.131 1.00 41.44 H new ATOM 0 HG21 ILE A 12 2.977 3.509 -1.831 1.00 13.21 H new ATOM 0 HG22 ILE A 12 1.482 2.645 -1.400 1.00 13.21 H new ATOM 0 HG23 ILE A 12 2.662 1.889 -2.496 1.00 13.21 H new ATOM 0 HD11 ILE A 12 3.963 2.881 -5.772 1.00 5.34 H new ATOM 0 HD12 ILE A 12 3.833 2.142 -4.158 1.00 5.34 H new ATOM 0 HD13 ILE A 12 2.577 1.836 -5.381 1.00 5.34 H new