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= -0.0791 X(o=-0.079,f=-0.079) USER MOD Single : A 11 SER OG : rot 180:sc= -0.103 USER MOD ----------------------------------------------------------------- ATOM 69 N LYS A 5 3.470 -0.391 -0.321 1.00 14.30 N ATOM 70 CA LYS A 5 3.624 -1.404 -1.357 1.00 61.54 C ATOM 71 C LYS A 5 2.983 -0.948 -2.664 1.00 32.20 C ATOM 72 O LYS A 5 1.883 -0.396 -2.667 1.00 53.34 O ATOM 73 CB LYS A 5 3.000 -2.726 -0.904 1.00 71.32 C ATOM 74 CG LYS A 5 3.945 -3.602 -0.101 1.00 1.33 C ATOM 75 CD LYS A 5 3.408 -5.015 0.045 1.00 21.31 C ATOM 76 CE LYS A 5 4.158 -5.790 1.118 1.00 43.13 C ATOM 77 NZ LYS A 5 3.386 -6.971 1.592 1.00 33.11 N ATOM 0 HA LYS A 5 4.690 -1.553 -1.529 1.00 61.54 H new ATOM 0 HB2 LYS A 5 2.116 -2.513 -0.303 1.00 71.32 H new ATOM 0 HB3 LYS A 5 2.663 -3.278 -1.781 1.00 71.32 H new ATOM 0 HG2 LYS A 5 4.919 -3.631 -0.589 1.00 1.33 H new ATOM 0 HG3 LYS A 5 4.096 -3.166 0.886 1.00 1.33 H new ATOM 0 HD2 LYS A 5 2.348 -4.978 0.296 1.00 21.31 H new ATOM 0 HD3 LYS A 5 3.492 -5.537 -0.908 1.00 21.31 H new ATOM 0 HE2 LYS A 5 5.119 -6.119 0.723 1.00 43.13 H new ATOM 0 HE3 LYS A 5 4.368 -5.132 1.961 1.00 43.13 H new ATOM 0 HZ1 LYS A 5 3.931 -7.472 2.322 1.00 33.11 H new ATOM 0 HZ2 LYS A 5 2.480 -6.655 1.992 1.00 33.11 H new ATOM 0 HZ3 LYS A 5 3.207 -7.612 0.793 1.00 33.11 H new ATOM 91 N VAL A 6 3.677 -1.185 -3.773 1.00 20.42 N ATOM 92 CA VAL A 6 3.174 -0.801 -5.087 1.00 72.21 C ATOM 93 C VAL A 6 2.445 -1.960 -5.757 1.00 22.40 C ATOM 94 O VAL A 6 2.954 -3.081 -5.808 1.00 52.54 O ATOM 95 CB VAL A 6 4.313 -0.324 -6.007 1.00 33.35 C ATOM 96 CG1 VAL A 6 5.370 -1.408 -6.154 1.00 35.33 C ATOM 97 CG2 VAL A 6 3.764 0.085 -7.366 1.00 23.13 C ATOM 0 H VAL A 6 4.589 -1.641 -3.788 1.00 20.42 H new ATOM 0 HA VAL A 6 2.476 0.021 -4.930 1.00 72.21 H new ATOM 0 HB VAL A 6 4.783 0.549 -5.553 1.00 33.35 H new ATOM 0 HG11 VAL A 6 6.167 -1.053 -6.808 1.00 35.33 H new ATOM 0 HG12 VAL A 6 5.784 -1.648 -5.175 1.00 35.33 H new ATOM 0 HG13 VAL A 6 4.918 -2.301 -6.585 1.00 35.33 H new ATOM 0 HG21 VAL A 6 4.583 0.419 -8.003 1.00 23.13 H new ATOM 0 HG22 VAL A 6 3.268 -0.768 -7.830 1.00 23.13 H new ATOM 0 HG23 VAL A 6 3.048 0.897 -7.240 1.00 23.13 H new ATOM 107 N TYR A 7 1.251 -1.685 -6.269 1.00 12.43 N ATOM 108 CA TYR A 7 0.451 -2.705 -6.935 1.00 71.10 C ATOM 109 C TYR A 7 0.581 -2.596 -8.450 1.00 53.14 C ATOM 110 O TYR A 7 0.976 -1.564 -8.993 1.00 64.10 O ATOM 111 CB TYR A 7 -1.018 -2.578 -6.527 1.00 54.31 C ATOM 112 CG TYR A 7 -1.376 -3.379 -5.296 1.00 12.54 C ATOM 113 CD1 TYR A 7 -0.843 -3.057 -4.054 1.00 15.25 C ATOM 114 CD2 TYR A 7 -2.248 -4.458 -5.374 1.00 1.33 C ATOM 115 CE1 TYR A 7 -1.167 -3.786 -2.926 1.00 13.54 C ATOM 116 CE2 TYR A 7 -2.579 -5.192 -4.251 1.00 1.22 C ATOM 117 CZ TYR A 7 -2.035 -4.853 -3.030 1.00 54.01 C ATOM 118 OH TYR A 7 -2.361 -5.580 -1.908 1.00 71.33 O ATOM 0 H TYR A 7 0.816 -0.763 -6.235 1.00 12.43 H new ATOM 0 HA TYR A 7 0.824 -3.682 -6.626 1.00 71.10 H new ATOM 0 HB2 TYR A 7 -1.247 -1.528 -6.346 1.00 54.31 H new ATOM 0 HB3 TYR A 7 -1.646 -2.902 -7.357 1.00 54.31 H new ATOM 0 HD1 TYR A 7 -0.163 -2.222 -3.969 1.00 15.25 H new ATOM 0 HD2 TYR A 7 -2.674 -4.728 -6.329 1.00 1.33 H new ATOM 0 HE1 TYR A 7 -0.743 -3.522 -1.968 1.00 13.54 H new ATOM 0 HE2 TYR A 7 -3.260 -6.027 -4.329 1.00 1.22 H new ATOM 0 HH TYR A 7 -2.984 -6.296 -2.152 1.00 71.33 H new ATOM 128 N PRO A 8 0.237 -3.687 -9.153 1.00 5.24 N ATOM 129 CA PRO A 8 0.305 -3.739 -10.616 1.00 65.34 C ATOM 130 C PRO A 8 -0.751 -2.862 -11.277 1.00 74.24 C ATOM 131 O PRO A 8 -0.630 -2.505 -12.449 1.00 12.23 O ATOM 132 CB PRO A 8 0.048 -5.216 -10.930 1.00 53.42 C ATOM 133 CG PRO A 8 -0.736 -5.719 -9.768 1.00 15.15 C ATOM 134 CD PRO A 8 -0.242 -4.952 -8.572 1.00 51.52 C ATOM 0 HA PRO A 8 1.258 -3.368 -10.994 1.00 65.34 H new ATOM 0 HB2 PRO A 8 -0.506 -5.332 -11.862 1.00 53.42 H new ATOM 0 HB3 PRO A 8 0.983 -5.765 -11.044 1.00 53.42 H new ATOM 0 HG2 PRO A 8 -1.804 -5.560 -9.920 1.00 15.15 H new ATOM 0 HG3 PRO A 8 -0.589 -6.790 -9.632 1.00 15.15 H new ATOM 0 HD2 PRO A 8 -1.037 -4.785 -7.845 1.00 51.52 H new ATOM 0 HD3 PRO A 8 0.556 -5.484 -8.055 1.00 51.52 H new ATOM 142 N ASN A 9 -1.786 -2.518 -10.519 1.00 14.41 N ATOM 143 CA ASN A 9 -2.865 -1.681 -11.033 1.00 52.25 C ATOM 144 C ASN A 9 -2.377 -0.259 -11.289 1.00 4.54 C ATOM 145 O ASN A 9 -2.995 0.497 -12.036 1.00 14.42 O ATOM 146 CB ASN A 9 -4.036 -1.660 -10.048 1.00 4.22 C ATOM 147 CG ASN A 9 -5.180 -0.788 -10.528 1.00 63.21 C ATOM 148 OD1 ASN A 9 -5.406 0.302 -10.003 1.00 53.42 O ATOM 149 ND2 ASN A 9 -5.908 -1.266 -11.530 1.00 3.21 N ATOM 0 H ASN A 9 -1.901 -2.805 -9.547 1.00 14.41 H new ATOM 0 HA ASN A 9 -3.201 -2.106 -11.979 1.00 52.25 H new ATOM 0 HB2 ASN A 9 -4.397 -2.677 -9.896 1.00 4.22 H new ATOM 0 HB3 ASN A 9 -3.687 -1.297 -9.081 1.00 4.22 H new ATOM 0 HD21 ASN A 9 -6.691 -0.724 -11.895 1.00 3.21 H new ATOM 0 HD22 ASN A 9 -5.684 -2.175 -11.935 1.00 3.21 H new ATOM 156 N GLY A 10 -1.259 0.099 -10.663 1.00 14.25 N ATOM 157 CA GLY A 10 -0.705 1.429 -10.835 1.00 11.31 C ATOM 158 C GLY A 10 -0.918 2.309 -9.618 1.00 61.43 C ATOM 159 O GLY A 10 -0.609 3.500 -9.644 1.00 65.11 O ATOM 0 H GLY A 10 -0.728 -0.509 -10.040 1.00 14.25 H new ATOM 0 HA2 GLY A 10 0.363 1.351 -11.040 1.00 11.31 H new ATOM 0 HA3 GLY A 10 -1.163 1.900 -11.705 1.00 11.31 H new ATOM 163 N SER A 11 -1.449 1.720 -8.551 1.00 44.40 N ATOM 164 CA SER A 11 -1.709 2.461 -7.321 1.00 63.45 C ATOM 165 C SER A 11 -0.825 1.953 -6.186 1.00 24.42 C ATOM 166 O SER A 11 -0.237 0.874 -6.276 1.00 74.22 O ATOM 167 CB SER A 11 -3.182 2.338 -6.929 1.00 51.33 C ATOM 168 OG SER A 11 -3.471 3.120 -5.783 1.00 62.42 O ATOM 0 H SER A 11 -1.707 0.734 -8.513 1.00 44.40 H new ATOM 0 HA SER A 11 -1.475 3.510 -7.500 1.00 63.45 H new ATOM 0 HB2 SER A 11 -3.811 2.658 -7.760 1.00 51.33 H new ATOM 0 HB3 SER A 11 -3.423 1.294 -6.731 1.00 51.33 H new ATOM 0 HG SER A 11 -4.419 3.026 -5.553 1.00 62.42 H new ATOM 174 N ILE A 12 -0.735 2.738 -5.118 1.00 40.13 N ATOM 175 CA ILE A 12 0.076 2.369 -3.964 1.00 74.31 C ATOM 176 C ILE A 12 -0.780 2.247 -2.708 1.00 0.42 C ATOM 177 O ILE A 12 -1.722 3.014 -2.509 1.00 70.24 O ATOM 178 CB ILE A 12 1.196 3.396 -3.711 1.00 74.54 C ATOM 179 CG1 ILE A 12 2.058 3.560 -4.964 1.00 62.44 C ATOM 180 CG2 ILE A 12 2.049 2.968 -2.527 1.00 74.21 C ATOM 181 CD1 ILE A 12 1.537 4.607 -5.924 1.00 45.14 C ATOM 0 H ILE A 12 -1.214 3.634 -5.028 1.00 40.13 H new ATOM 0 HA ILE A 12 0.526 1.402 -4.190 1.00 74.31 H new ATOM 0 HB ILE A 12 0.741 4.358 -3.477 1.00 74.54 H new ATOM 0 HG12 ILE A 12 3.072 3.825 -4.665 1.00 62.44 H new ATOM 0 HG13 ILE A 12 2.118 2.602 -5.481 1.00 62.44 H new ATOM 0 HG21 ILE A 12 2.836 3.704 -2.361 1.00 74.21 H new ATOM 0 HG22 ILE A 12 1.425 2.896 -1.636 1.00 74.21 H new ATOM 0 HG23 ILE A 12 2.498 1.997 -2.734 1.00 74.21 H new ATOM 0 HD11 ILE A 12 2.198 4.669 -6.789 1.00 45.14 H new ATOM 0 HD12 ILE A 12 0.534 4.333 -6.252 1.00 45.14 H new ATOM 0 HD13 ILE A 12 1.503 5.575 -5.424 1.00 45.14 H new