USER MOD reduce.3.24.130724 H: found=0, std=0, add=62, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.0287 X(o=-0.029,f=-0.034) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 69 N LYS A 5 1.642 -0.137 0.479 1.00 44.45 N ATOM 70 CA LYS A 5 1.364 -1.316 -0.332 1.00 53.11 C ATOM 71 C LYS A 5 1.308 -0.957 -1.813 1.00 64.21 C ATOM 72 O LYS A 5 0.391 -0.270 -2.262 1.00 20.13 O ATOM 73 CB LYS A 5 0.042 -1.956 0.099 1.00 51.10 C ATOM 74 CG LYS A 5 -0.073 -3.423 -0.274 1.00 74.02 C ATOM 75 CD LYS A 5 -0.952 -4.181 0.707 1.00 3.11 C ATOM 76 CE LYS A 5 -2.428 -3.969 0.412 1.00 75.22 C ATOM 77 NZ LYS A 5 -3.283 -4.975 1.101 1.00 22.23 N ATOM 0 HA LYS A 5 2.173 -2.030 -0.180 1.00 53.11 H new ATOM 0 HB2 LYS A 5 -0.066 -1.855 1.179 1.00 51.10 H new ATOM 0 HB3 LYS A 5 -0.783 -1.408 -0.357 1.00 51.10 H new ATOM 0 HG2 LYS A 5 -0.486 -3.513 -1.279 1.00 74.02 H new ATOM 0 HG3 LYS A 5 0.920 -3.872 -0.297 1.00 74.02 H new ATOM 0 HD2 LYS A 5 -0.719 -5.245 0.659 1.00 3.11 H new ATOM 0 HD3 LYS A 5 -0.732 -3.853 1.723 1.00 3.11 H new ATOM 0 HE2 LYS A 5 -2.721 -2.967 0.727 1.00 75.22 H new ATOM 0 HE3 LYS A 5 -2.595 -4.027 -0.664 1.00 75.22 H new ATOM 0 HZ1 LYS A 5 -4.282 -4.795 0.874 1.00 22.23 H new ATOM 0 HZ2 LYS A 5 -3.022 -5.930 0.782 1.00 22.23 H new ATOM 0 HZ3 LYS A 5 -3.143 -4.903 2.129 1.00 22.23 H new ATOM 91 N VAL A 6 2.296 -1.427 -2.569 1.00 74.41 N ATOM 92 CA VAL A 6 2.357 -1.158 -4.001 1.00 44.03 C ATOM 93 C VAL A 6 1.579 -2.205 -4.791 1.00 52.21 C ATOM 94 O VAL A 6 1.746 -3.406 -4.582 1.00 34.41 O ATOM 95 CB VAL A 6 3.813 -1.130 -4.504 1.00 53.30 C ATOM 96 CG1 VAL A 6 4.479 -2.481 -4.292 1.00 13.53 C ATOM 97 CG2 VAL A 6 3.861 -0.726 -5.970 1.00 61.45 C ATOM 0 H VAL A 6 3.065 -1.996 -2.214 1.00 74.41 H new ATOM 0 HA VAL A 6 1.906 -0.178 -4.159 1.00 44.03 H new ATOM 0 HB VAL A 6 4.364 -0.387 -3.927 1.00 53.30 H new ATOM 0 HG11 VAL A 6 5.506 -2.441 -4.654 1.00 13.53 H new ATOM 0 HG12 VAL A 6 4.477 -2.725 -3.230 1.00 13.53 H new ATOM 0 HG13 VAL A 6 3.931 -3.247 -4.841 1.00 13.53 H new ATOM 0 HG21 VAL A 6 4.897 -0.711 -6.310 1.00 61.45 H new ATOM 0 HG22 VAL A 6 3.295 -1.443 -6.564 1.00 61.45 H new ATOM 0 HG23 VAL A 6 3.426 0.266 -6.088 1.00 61.45 H new ATOM 107 N TYR A 7 0.728 -1.739 -5.699 1.00 31.42 N ATOM 108 CA TYR A 7 -0.079 -2.635 -6.520 1.00 23.24 C ATOM 109 C TYR A 7 0.539 -2.810 -7.904 1.00 0.24 C ATOM 110 O TYR A 7 1.355 -2.005 -8.354 1.00 60.00 O ATOM 111 CB TYR A 7 -1.504 -2.096 -6.650 1.00 33.32 C ATOM 112 CG TYR A 7 -2.424 -2.544 -5.537 1.00 31.41 C ATOM 113 CD1 TYR A 7 -2.566 -3.890 -5.225 1.00 4.04 C ATOM 114 CD2 TYR A 7 -3.153 -1.620 -4.797 1.00 63.31 C ATOM 115 CE1 TYR A 7 -3.406 -4.304 -4.210 1.00 32.44 C ATOM 116 CE2 TYR A 7 -3.994 -2.025 -3.779 1.00 33.21 C ATOM 117 CZ TYR A 7 -4.118 -3.368 -3.490 1.00 14.12 C ATOM 118 OH TYR A 7 -4.955 -3.776 -2.477 1.00 2.03 O ATOM 0 H TYR A 7 0.579 -0.747 -5.885 1.00 31.42 H new ATOM 0 HA TYR A 7 -0.109 -3.608 -6.030 1.00 23.24 H new ATOM 0 HB2 TYR A 7 -1.471 -1.007 -6.667 1.00 33.32 H new ATOM 0 HB3 TYR A 7 -1.919 -2.417 -7.605 1.00 33.32 H new ATOM 0 HD1 TYR A 7 -2.010 -4.626 -5.786 1.00 4.04 H new ATOM 0 HD2 TYR A 7 -3.060 -0.568 -5.022 1.00 63.31 H new ATOM 0 HE1 TYR A 7 -3.505 -5.355 -3.981 1.00 32.44 H new ATOM 0 HE2 TYR A 7 -4.552 -1.294 -3.212 1.00 33.21 H new ATOM 0 HH TYR A 7 -5.381 -2.993 -2.069 1.00 2.03 H new ATOM 128 N PRO A 8 0.141 -3.888 -8.596 1.00 44.23 N ATOM 129 CA PRO A 8 0.643 -4.195 -9.939 1.00 55.14 C ATOM 130 C PRO A 8 0.131 -3.212 -10.987 1.00 11.22 C ATOM 131 O PRO A 8 0.705 -3.088 -12.068 1.00 54.34 O ATOM 132 CB PRO A 8 0.094 -5.597 -10.210 1.00 70.43 C ATOM 133 CG PRO A 8 -1.118 -5.703 -9.352 1.00 15.31 C ATOM 134 CD PRO A 8 -0.827 -4.890 -8.120 1.00 52.24 C ATOM 0 HA PRO A 8 1.730 -4.129 -9.993 1.00 55.14 H new ATOM 0 HB2 PRO A 8 -0.154 -5.728 -11.263 1.00 70.43 H new ATOM 0 HB3 PRO A 8 0.826 -6.364 -9.957 1.00 70.43 H new ATOM 0 HG2 PRO A 8 -1.998 -5.323 -9.871 1.00 15.31 H new ATOM 0 HG3 PRO A 8 -1.324 -6.742 -9.094 1.00 15.31 H new ATOM 0 HD2 PRO A 8 -1.729 -4.422 -7.725 1.00 52.24 H new ATOM 0 HD3 PRO A 8 -0.410 -5.504 -7.322 1.00 52.24 H new ATOM 142 N ASN A 9 -0.953 -2.514 -10.659 1.00 23.41 N ATOM 143 CA ASN A 9 -1.542 -1.542 -11.573 1.00 5.33 C ATOM 144 C ASN A 9 -0.625 -0.334 -11.746 1.00 12.34 C ATOM 145 O ASN A 9 -0.744 0.415 -12.714 1.00 53.13 O ATOM 146 CB ASN A 9 -2.909 -1.089 -11.056 1.00 65.31 C ATOM 147 CG ASN A 9 -3.821 -2.257 -10.735 1.00 12.13 C ATOM 148 OD1 ASN A 9 -4.066 -2.567 -9.569 1.00 42.53 O ATOM 149 ND2 ASN A 9 -4.330 -2.913 -11.772 1.00 43.14 N ATOM 0 H ASN A 9 -1.440 -2.604 -9.768 1.00 23.41 H new ATOM 0 HA ASN A 9 -1.669 -2.022 -12.543 1.00 5.33 H new ATOM 0 HB2 ASN A 9 -2.773 -0.481 -10.162 1.00 65.31 H new ATOM 0 HB3 ASN A 9 -3.385 -0.454 -11.803 1.00 65.31 H new ATOM 0 HD21 ASN A 9 -4.951 -3.708 -11.618 1.00 43.14 H new ATOM 0 HD22 ASN A 9 -4.100 -2.622 -12.722 1.00 43.14 H new ATOM 156 N GLY A 10 0.290 -0.152 -10.798 1.00 50.31 N ATOM 157 CA GLY A 10 1.213 0.966 -10.865 1.00 25.04 C ATOM 158 C GLY A 10 0.878 2.056 -9.866 1.00 32.45 C ATOM 159 O GLY A 10 1.494 3.121 -9.868 1.00 44.25 O ATOM 0 H GLY A 10 0.408 -0.758 -9.986 1.00 50.31 H new ATOM 0 HA2 GLY A 10 2.226 0.608 -10.681 1.00 25.04 H new ATOM 0 HA3 GLY A 10 1.200 1.384 -11.872 1.00 25.04 H new ATOM 163 N SER A 11 -0.103 1.789 -9.009 1.00 71.23 N ATOM 164 CA SER A 11 -0.523 2.756 -8.002 1.00 52.42 C ATOM 165 C SER A 11 -0.268 2.224 -6.596 1.00 52.33 C ATOM 166 O SER A 11 0.055 1.050 -6.414 1.00 62.33 O ATOM 167 CB SER A 11 -2.007 3.090 -8.173 1.00 64.53 C ATOM 168 OG SER A 11 -2.297 4.389 -7.687 1.00 21.55 O ATOM 0 H SER A 11 -0.622 0.911 -8.992 1.00 71.23 H new ATOM 0 HA SER A 11 0.065 3.664 -8.139 1.00 52.42 H new ATOM 0 HB2 SER A 11 -2.279 3.023 -9.226 1.00 64.53 H new ATOM 0 HB3 SER A 11 -2.612 2.356 -7.641 1.00 64.53 H new ATOM 0 HG SER A 11 -3.251 4.579 -7.809 1.00 21.55 H new ATOM 174 N ILE A 12 -0.417 3.095 -5.604 1.00 41.21 N ATOM 175 CA ILE A 12 -0.204 2.714 -4.214 1.00 23.34 C ATOM 176 C ILE A 12 -1.509 2.750 -3.427 1.00 53.33 C ATOM 177 O ILE A 12 -2.405 3.540 -3.728 1.00 52.44 O ATOM 178 CB ILE A 12 0.823 3.634 -3.528 1.00 20.53 C ATOM 179 CG1 ILE A 12 0.455 5.102 -3.754 1.00 40.02 C ATOM 180 CG2 ILE A 12 2.223 3.347 -4.048 1.00 64.40 C ATOM 181 CD1 ILE A 12 1.410 6.073 -3.094 1.00 71.44 C ATOM 0 H ILE A 12 -0.685 4.070 -5.738 1.00 41.21 H new ATOM 0 HA ILE A 12 0.183 1.695 -4.223 1.00 23.34 H new ATOM 0 HB ILE A 12 0.808 3.435 -2.456 1.00 20.53 H new ATOM 0 HG12 ILE A 12 0.430 5.301 -4.825 1.00 40.02 H new ATOM 0 HG13 ILE A 12 -0.551 5.279 -3.373 1.00 40.02 H new ATOM 0 HG21 ILE A 12 2.937 4.005 -3.553 1.00 64.40 H new ATOM 0 HG22 ILE A 12 2.483 2.309 -3.840 1.00 64.40 H new ATOM 0 HG23 ILE A 12 2.254 3.521 -5.124 1.00 64.40 H new ATOM 0 HD11 ILE A 12 1.088 7.094 -3.296 1.00 71.44 H new ATOM 0 HD12 ILE A 12 1.418 5.901 -2.018 1.00 71.44 H new ATOM 0 HD13 ILE A 12 2.414 5.924 -3.492 1.00 71.44 H new