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+ -174:sc= 0 (180deg=-0.0247) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.367 K(o=-0.37,f=-1.7) USER MOD Single : A 11 SER OG : rot 180:sc= -0.0307 USER MOD ----------------------------------------------------------------- ATOM 69 N LYS A 5 1.941 -0.045 0.580 1.00 12.14 N ATOM 70 CA LYS A 5 1.903 -1.211 -0.294 1.00 21.35 C ATOM 71 C LYS A 5 1.733 -0.793 -1.751 1.00 63.52 C ATOM 72 O LYS A 5 0.883 0.036 -2.075 1.00 21.01 O ATOM 73 CB LYS A 5 0.761 -2.144 0.117 1.00 70.34 C ATOM 74 CG LYS A 5 0.965 -3.585 -0.322 1.00 62.12 C ATOM 75 CD LYS A 5 0.152 -4.546 0.528 1.00 61.33 C ATOM 76 CE LYS A 5 0.866 -4.883 1.828 1.00 53.10 C ATOM 77 NZ LYS A 5 1.974 -5.856 1.617 1.00 1.23 N ATOM 0 HA LYS A 5 2.851 -1.740 -0.195 1.00 21.35 H new ATOM 0 HB2 LYS A 5 0.652 -2.115 1.201 1.00 70.34 H new ATOM 0 HB3 LYS A 5 -0.172 -1.772 -0.307 1.00 70.34 H new ATOM 0 HG2 LYS A 5 0.679 -3.692 -1.368 1.00 62.12 H new ATOM 0 HG3 LYS A 5 2.022 -3.841 -0.253 1.00 62.12 H new ATOM 0 HD2 LYS A 5 -0.820 -4.104 0.749 1.00 61.33 H new ATOM 0 HD3 LYS A 5 -0.034 -5.461 -0.034 1.00 61.33 H new ATOM 0 HE2 LYS A 5 1.264 -3.970 2.271 1.00 53.10 H new ATOM 0 HE3 LYS A 5 0.150 -5.296 2.539 1.00 53.10 H new ATOM 0 HZ1 LYS A 5 2.369 -6.137 2.537 1.00 1.23 H new ATOM 0 HZ2 LYS A 5 1.609 -6.697 1.125 1.00 1.23 H new ATOM 0 HZ3 LYS A 5 2.719 -5.414 1.041 1.00 1.23 H new ATOM 91 N VAL A 6 2.546 -1.375 -2.627 1.00 54.00 N ATOM 92 CA VAL A 6 2.484 -1.065 -4.050 1.00 63.44 C ATOM 93 C VAL A 6 1.761 -2.164 -4.822 1.00 21.20 C ATOM 94 O VAL A 6 2.055 -3.348 -4.659 1.00 24.33 O ATOM 95 CB VAL A 6 3.891 -0.877 -4.646 1.00 25.02 C ATOM 96 CG1 VAL A 6 4.705 -2.154 -4.508 1.00 22.52 C ATOM 97 CG2 VAL A 6 3.801 -0.448 -6.102 1.00 52.25 C ATOM 0 H VAL A 6 3.255 -2.064 -2.376 1.00 54.00 H new ATOM 0 HA VAL A 6 1.929 -0.132 -4.145 1.00 63.44 H new ATOM 0 HB VAL A 6 4.399 -0.089 -4.090 1.00 25.02 H new ATOM 0 HG11 VAL A 6 5.696 -2.002 -4.935 1.00 22.52 H new ATOM 0 HG12 VAL A 6 4.800 -2.413 -3.453 1.00 22.52 H new ATOM 0 HG13 VAL A 6 4.203 -2.964 -5.037 1.00 22.52 H new ATOM 0 HG21 VAL A 6 4.805 -0.320 -6.506 1.00 52.25 H new ATOM 0 HG22 VAL A 6 3.274 -1.211 -6.674 1.00 52.25 H new ATOM 0 HG23 VAL A 6 3.259 0.495 -6.171 1.00 52.25 H new ATOM 107 N TYR A 7 0.813 -1.764 -5.662 1.00 14.23 N ATOM 108 CA TYR A 7 0.046 -2.714 -6.457 1.00 70.10 C ATOM 109 C TYR A 7 0.607 -2.820 -7.872 1.00 44.40 C ATOM 110 O TYR A 7 1.329 -1.943 -8.348 1.00 41.42 O ATOM 111 CB TYR A 7 -1.425 -2.296 -6.510 1.00 60.33 C ATOM 112 CG TYR A 7 -2.249 -2.834 -5.362 1.00 72.03 C ATOM 113 CD1 TYR A 7 -2.260 -4.191 -5.065 1.00 73.25 C ATOM 114 CD2 TYR A 7 -3.016 -1.985 -4.575 1.00 74.42 C ATOM 115 CE1 TYR A 7 -3.012 -4.687 -4.018 1.00 24.01 C ATOM 116 CE2 TYR A 7 -3.770 -2.471 -3.524 1.00 70.24 C ATOM 117 CZ TYR A 7 -3.765 -3.824 -3.250 1.00 1.43 C ATOM 118 OH TYR A 7 -4.515 -4.313 -2.205 1.00 13.44 O ATOM 0 H TYR A 7 0.558 -0.788 -5.810 1.00 14.23 H new ATOM 0 HA TYR A 7 0.123 -3.692 -5.981 1.00 70.10 H new ATOM 0 HB2 TYR A 7 -1.485 -1.208 -6.511 1.00 60.33 H new ATOM 0 HB3 TYR A 7 -1.858 -2.640 -7.449 1.00 60.33 H new ATOM 0 HD1 TYR A 7 -1.670 -4.870 -5.663 1.00 73.25 H new ATOM 0 HD2 TYR A 7 -3.023 -0.926 -4.788 1.00 74.42 H new ATOM 0 HE1 TYR A 7 -3.010 -5.745 -3.802 1.00 24.01 H new ATOM 0 HE2 TYR A 7 -4.360 -1.797 -2.921 1.00 70.24 H new ATOM 0 HH TYR A 7 -4.985 -3.574 -1.766 1.00 13.44 H new ATOM 128 N PRO A 8 0.269 -3.919 -8.561 1.00 71.11 N ATOM 129 CA PRO A 8 0.726 -4.166 -9.931 1.00 64.52 C ATOM 130 C PRO A 8 0.083 -3.219 -10.938 1.00 2.11 C ATOM 131 O PRO A 8 0.598 -3.023 -12.038 1.00 62.32 O ATOM 132 CB PRO A 8 0.286 -5.608 -10.198 1.00 53.24 C ATOM 133 CG PRO A 8 -0.870 -5.826 -9.285 1.00 2.24 C ATOM 134 CD PRO A 8 -0.588 -5.005 -8.057 1.00 32.45 C ATOM 0 HA PRO A 8 1.799 -4.006 -10.036 1.00 64.52 H new ATOM 0 HB2 PRO A 8 -0.001 -5.748 -11.240 1.00 53.24 H new ATOM 0 HB3 PRO A 8 1.092 -6.312 -9.992 1.00 53.24 H new ATOM 0 HG2 PRO A 8 -1.803 -5.516 -9.756 1.00 2.24 H new ATOM 0 HG3 PRO A 8 -0.975 -6.881 -9.033 1.00 2.24 H new ATOM 0 HD2 PRO A 8 -1.505 -4.619 -7.612 1.00 32.45 H new ATOM 0 HD3 PRO A 8 -0.084 -5.591 -7.289 1.00 32.45 H new ATOM 142 N ASN A 9 -1.045 -2.631 -10.553 1.00 35.34 N ATOM 143 CA ASN A 9 -1.758 -1.703 -11.423 1.00 14.14 C ATOM 144 C ASN A 9 -0.964 -0.414 -11.611 1.00 62.35 C ATOM 145 O ASN A 9 -1.193 0.335 -12.559 1.00 74.13 O ATOM 146 CB ASN A 9 -3.137 -1.384 -10.840 1.00 73.23 C ATOM 147 CG ASN A 9 -3.915 -0.404 -11.698 1.00 61.03 C ATOM 148 OD1 ASN A 9 -3.702 -0.316 -12.908 1.00 21.52 O ATOM 149 ND2 ASN A 9 -4.822 0.338 -11.074 1.00 3.40 N ATOM 0 H ASN A 9 -1.485 -2.781 -9.645 1.00 35.34 H new ATOM 0 HA ASN A 9 -1.882 -2.178 -12.396 1.00 14.14 H new ATOM 0 HB2 ASN A 9 -3.708 -2.307 -10.739 1.00 73.23 H new ATOM 0 HB3 ASN A 9 -3.018 -0.971 -9.838 1.00 73.23 H new ATOM 0 HD21 ASN A 9 -5.376 1.015 -11.599 1.00 3.40 H new ATOM 0 HD22 ASN A 9 -4.965 0.231 -10.070 1.00 3.40 H new ATOM 156 N GLY A 10 -0.027 -0.164 -10.702 1.00 73.32 N ATOM 157 CA GLY A 10 0.788 1.033 -10.787 1.00 1.13 C ATOM 158 C GLY A 10 0.401 2.073 -9.753 1.00 60.13 C ATOM 159 O GLY A 10 0.918 3.190 -9.762 1.00 22.02 O ATOM 0 H GLY A 10 0.182 -0.769 -9.908 1.00 73.32 H new ATOM 0 HA2 GLY A 10 1.836 0.765 -10.654 1.00 1.13 H new ATOM 0 HA3 GLY A 10 0.693 1.463 -11.784 1.00 1.13 H new ATOM 163 N SER A 11 -0.512 1.705 -8.860 1.00 60.33 N ATOM 164 CA SER A 11 -0.973 2.616 -7.819 1.00 3.14 C ATOM 165 C SER A 11 -0.568 2.110 -6.437 1.00 34.15 C ATOM 166 O SER A 11 -0.147 0.963 -6.283 1.00 2.33 O ATOM 167 CB SER A 11 -2.493 2.779 -7.889 1.00 45.00 C ATOM 168 OG SER A 11 -2.930 3.841 -7.058 1.00 71.32 O ATOM 0 H SER A 11 -0.947 0.783 -8.836 1.00 60.33 H new ATOM 0 HA SER A 11 -0.503 3.585 -7.985 1.00 3.14 H new ATOM 0 HB2 SER A 11 -2.794 2.971 -8.919 1.00 45.00 H new ATOM 0 HB3 SER A 11 -2.976 1.851 -7.583 1.00 45.00 H new ATOM 0 HG SER A 11 -3.904 3.926 -7.121 1.00 71.32 H new ATOM 174 N ILE A 12 -0.699 2.974 -5.436 1.00 74.43 N ATOM 175 CA ILE A 12 -0.349 2.615 -4.068 1.00 0.25 C ATOM 176 C ILE A 12 -1.590 2.540 -3.183 1.00 44.21 C ATOM 177 O ILE A 12 -2.592 3.205 -3.446 1.00 22.23 O ATOM 178 CB ILE A 12 0.642 3.624 -3.457 1.00 23.44 C ATOM 179 CG1 ILE A 12 0.146 5.055 -3.674 1.00 72.23 C ATOM 180 CG2 ILE A 12 2.026 3.439 -4.063 1.00 53.13 C ATOM 181 CD1 ILE A 12 1.048 6.106 -3.068 1.00 24.25 C ATOM 0 H ILE A 12 -1.045 3.927 -5.547 1.00 74.43 H new ATOM 0 HA ILE A 12 0.123 1.634 -4.111 1.00 0.25 H new ATOM 0 HB ILE A 12 0.709 3.442 -2.384 1.00 23.44 H new ATOM 0 HG12 ILE A 12 0.054 5.240 -4.744 1.00 72.23 H new ATOM 0 HG13 ILE A 12 -0.852 5.154 -3.246 1.00 72.23 H new ATOM 0 HG21 ILE A 12 2.716 4.159 -3.622 1.00 53.13 H new ATOM 0 HG22 ILE A 12 2.379 2.428 -3.862 1.00 53.13 H new ATOM 0 HG23 ILE A 12 1.976 3.598 -5.140 1.00 53.13 H new ATOM 0 HD11 ILE A 12 0.634 7.096 -3.261 1.00 24.25 H new ATOM 0 HD12 ILE A 12 1.121 5.947 -1.992 1.00 24.25 H new ATOM 0 HD13 ILE A 12 2.040 6.035 -3.513 1.00 24.25 H new