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 Set 1.1: A 5 LYS NZ :NH3+ -121:sc= -0.067 (180deg=-1.12) USER MOD Set 1.2: A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.0764 X(o=-0.076,f=-0.076) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 69 N LYS A 5 2.004 -0.372 -0.009 1.00 31.02 N ATOM 70 CA LYS A 5 2.112 -1.484 -0.945 1.00 20.33 C ATOM 71 C LYS A 5 1.852 -1.019 -2.374 1.00 40.04 C ATOM 72 O LYS A 5 0.811 -0.430 -2.667 1.00 33.55 O ATOM 73 CB LYS A 5 1.124 -2.592 -0.570 1.00 2.24 C ATOM 74 CG LYS A 5 1.191 -2.996 0.893 1.00 63.11 C ATOM 75 CD LYS A 5 0.507 -4.332 1.133 1.00 11.42 C ATOM 76 CE LYS A 5 -1.004 -4.215 1.003 1.00 34.23 C ATOM 77 NZ LYS A 5 -1.458 -4.416 -0.401 1.00 24.15 N ATOM 0 HA LYS A 5 3.127 -1.877 -0.888 1.00 20.33 H new ATOM 0 HB2 LYS A 5 0.112 -2.258 -0.800 1.00 2.24 H new ATOM 0 HB3 LYS A 5 1.320 -3.467 -1.189 1.00 2.24 H new ATOM 0 HG2 LYS A 5 2.233 -3.058 1.207 1.00 63.11 H new ATOM 0 HG3 LYS A 5 0.718 -2.228 1.506 1.00 63.11 H new ATOM 0 HD2 LYS A 5 0.879 -5.066 0.418 1.00 11.42 H new ATOM 0 HD3 LYS A 5 0.761 -4.698 2.128 1.00 11.42 H new ATOM 0 HE2 LYS A 5 -1.482 -4.952 1.648 1.00 34.23 H new ATOM 0 HE3 LYS A 5 -1.323 -3.232 1.351 1.00 34.23 H new ATOM 0 HZ1 LYS A 5 -1.966 -3.569 -0.726 1.00 24.15 H new ATOM 0 HZ2 LYS A 5 -0.633 -4.581 -1.012 1.00 24.15 H new ATOM 0 HZ3 LYS A 5 -2.092 -5.239 -0.446 1.00 24.15 H new ATOM 91 N VAL A 6 2.804 -1.289 -3.262 1.00 2.33 N ATOM 92 CA VAL A 6 2.676 -0.901 -4.662 1.00 4.53 C ATOM 93 C VAL A 6 1.951 -1.974 -5.466 1.00 11.42 C ATOM 94 O VAL A 6 2.269 -3.159 -5.368 1.00 30.21 O ATOM 95 CB VAL A 6 4.054 -0.639 -5.299 1.00 64.53 C ATOM 96 CG1 VAL A 6 4.903 -1.902 -5.271 1.00 44.44 C ATOM 97 CG2 VAL A 6 3.894 -0.127 -6.723 1.00 34.13 C ATOM 0 H VAL A 6 3.672 -1.775 -3.037 1.00 2.33 H new ATOM 0 HA VAL A 6 2.093 0.020 -4.684 1.00 4.53 H new ATOM 0 HB VAL A 6 4.565 0.128 -4.717 1.00 64.53 H new ATOM 0 HG11 VAL A 6 5.873 -1.699 -5.725 1.00 44.44 H new ATOM 0 HG12 VAL A 6 5.045 -2.222 -4.239 1.00 44.44 H new ATOM 0 HG13 VAL A 6 4.400 -2.691 -5.829 1.00 44.44 H new ATOM 0 HG21 VAL A 6 4.877 0.053 -7.158 1.00 34.13 H new ATOM 0 HG22 VAL A 6 3.364 -0.870 -7.319 1.00 34.13 H new ATOM 0 HG23 VAL A 6 3.326 0.803 -6.714 1.00 34.13 H new ATOM 107 N TYR A 7 0.975 -1.549 -6.261 1.00 65.43 N ATOM 108 CA TYR A 7 0.202 -2.475 -7.082 1.00 5.14 C ATOM 109 C TYR A 7 0.718 -2.490 -8.518 1.00 3.35 C ATOM 110 O TYR A 7 1.403 -1.572 -8.968 1.00 52.43 O ATOM 111 CB TYR A 7 -1.278 -2.091 -7.063 1.00 33.10 C ATOM 112 CG TYR A 7 -2.050 -2.709 -5.920 1.00 11.40 C ATOM 113 CD1 TYR A 7 -2.021 -4.081 -5.698 1.00 1.44 C ATOM 114 CD2 TYR A 7 -2.809 -1.923 -5.062 1.00 42.51 C ATOM 115 CE1 TYR A 7 -2.725 -4.650 -4.654 1.00 24.25 C ATOM 116 CE2 TYR A 7 -3.514 -2.483 -4.015 1.00 51.50 C ATOM 117 CZ TYR A 7 -3.470 -3.847 -3.815 1.00 43.11 C ATOM 118 OH TYR A 7 -4.172 -4.409 -2.774 1.00 73.33 O ATOM 0 H TYR A 7 0.700 -0.571 -6.355 1.00 65.43 H new ATOM 0 HA TYR A 7 0.316 -3.475 -6.664 1.00 5.14 H new ATOM 0 HB2 TYR A 7 -1.362 -1.006 -7.002 1.00 33.10 H new ATOM 0 HB3 TYR A 7 -1.735 -2.394 -8.005 1.00 33.10 H new ATOM 0 HD1 TYR A 7 -1.439 -4.713 -6.352 1.00 1.44 H new ATOM 0 HD2 TYR A 7 -2.848 -0.855 -5.217 1.00 42.51 H new ATOM 0 HE1 TYR A 7 -2.692 -5.718 -4.496 1.00 24.25 H new ATOM 0 HE2 TYR A 7 -4.097 -1.856 -3.356 1.00 51.50 H new ATOM 0 HH TYR A 7 -4.642 -3.706 -2.279 1.00 73.33 H new ATOM 128 N PRO A 8 0.381 -3.559 -9.254 1.00 51.45 N ATOM 129 CA PRO A 8 0.797 -3.721 -10.651 1.00 14.00 C ATOM 130 C PRO A 8 0.098 -2.736 -11.582 1.00 0.21 C ATOM 131 O PRO A 8 0.563 -2.480 -12.691 1.00 51.53 O ATOM 132 CB PRO A 8 0.380 -5.156 -10.981 1.00 1.10 C ATOM 133 CG PRO A 8 -0.739 -5.450 -10.043 1.00 74.32 C ATOM 134 CD PRO A 8 -0.433 -4.691 -8.782 1.00 14.21 C ATOM 0 HA PRO A 8 1.862 -3.531 -10.784 1.00 14.00 H new ATOM 0 HB2 PRO A 8 0.061 -5.247 -12.019 1.00 1.10 H new ATOM 0 HB3 PRO A 8 1.208 -5.851 -10.840 1.00 1.10 H new ATOM 0 HG2 PRO A 8 -1.694 -5.137 -10.465 1.00 74.32 H new ATOM 0 HG3 PRO A 8 -0.813 -6.520 -9.846 1.00 74.32 H new ATOM 0 HD2 PRO A 8 -1.343 -4.353 -8.286 1.00 14.21 H new ATOM 0 HD3 PRO A 8 0.111 -5.306 -8.065 1.00 14.21 H new ATOM 142 N ASN A 9 -1.022 -2.185 -11.122 1.00 63.45 N ATOM 143 CA ASN A 9 -1.785 -1.228 -11.915 1.00 45.22 C ATOM 144 C ASN A 9 -1.020 0.084 -12.066 1.00 2.02 C ATOM 145 O ASN A 9 -1.299 0.876 -12.965 1.00 4.14 O ATOM 146 CB ASN A 9 -3.145 -0.967 -11.266 1.00 31.41 C ATOM 147 CG ASN A 9 -3.937 0.102 -11.995 1.00 32.24 C ATOM 148 OD1 ASN A 9 -4.345 -0.085 -13.141 1.00 72.41 O ATOM 149 ND2 ASN A 9 -4.158 1.230 -11.330 1.00 12.11 N ATOM 0 H ASN A 9 -1.420 -2.385 -10.205 1.00 63.45 H new ATOM 0 HA ASN A 9 -1.939 -1.655 -12.906 1.00 45.22 H new ATOM 0 HB2 ASN A 9 -3.720 -1.893 -11.248 1.00 31.41 H new ATOM 0 HB3 ASN A 9 -2.998 -0.663 -10.230 1.00 31.41 H new ATOM 0 HD21 ASN A 9 -4.685 1.985 -11.768 1.00 12.11 H new ATOM 0 HD22 ASN A 9 -3.801 1.341 -10.381 1.00 12.11 H new ATOM 156 N GLY A 10 -0.054 0.305 -11.180 1.00 11.13 N ATOM 157 CA GLY A 10 0.736 1.522 -11.232 1.00 41.13 C ATOM 158 C GLY A 10 0.370 2.499 -10.133 1.00 32.13 C ATOM 159 O GLY A 10 0.866 3.625 -10.102 1.00 13.01 O ATOM 0 H GLY A 10 0.196 -0.336 -10.427 1.00 11.13 H new ATOM 0 HA2 GLY A 10 1.793 1.269 -11.151 1.00 41.13 H new ATOM 0 HA3 GLY A 10 0.596 2.001 -12.201 1.00 41.13 H new ATOM 163 N SER A 11 -0.503 2.068 -9.226 1.00 73.13 N ATOM 164 CA SER A 11 -0.940 2.915 -8.122 1.00 71.25 C ATOM 165 C SER A 11 -0.500 2.331 -6.783 1.00 41.31 C ATOM 166 O SER A 11 -0.048 1.188 -6.710 1.00 53.45 O ATOM 167 CB SER A 11 -2.461 3.076 -8.146 1.00 65.23 C ATOM 168 OG SER A 11 -2.854 4.295 -7.542 1.00 32.23 O ATOM 0 H SER A 11 -0.921 1.138 -9.235 1.00 73.13 H new ATOM 0 HA SER A 11 -0.476 3.894 -8.242 1.00 71.25 H new ATOM 0 HB2 SER A 11 -2.817 3.045 -9.176 1.00 65.23 H new ATOM 0 HB3 SER A 11 -2.927 2.241 -7.623 1.00 65.23 H new ATOM 0 HG SER A 11 -3.830 4.375 -7.572 1.00 32.23 H new ATOM 174 N ILE A 12 -0.634 3.126 -5.726 1.00 62.12 N ATOM 175 CA ILE A 12 -0.251 2.688 -4.390 1.00 1.33 C ATOM 176 C ILE A 12 -1.475 2.511 -3.498 1.00 51.50 C ATOM 177 O ILE A 12 -2.455 3.248 -3.617 1.00 64.12 O ATOM 178 CB ILE A 12 0.714 3.688 -3.725 1.00 64.13 C ATOM 179 CG1 ILE A 12 1.898 3.979 -4.650 1.00 74.04 C ATOM 180 CG2 ILE A 12 1.200 3.147 -2.389 1.00 72.04 C ATOM 181 CD1 ILE A 12 2.685 2.745 -5.031 1.00 24.12 C ATOM 0 H ILE A 12 -1.004 4.075 -5.769 1.00 62.12 H new ATOM 0 HA ILE A 12 0.254 1.729 -4.505 1.00 1.33 H new ATOM 0 HB ILE A 12 0.180 4.621 -3.544 1.00 64.13 H new ATOM 0 HG12 ILE A 12 1.531 4.460 -5.557 1.00 74.04 H new ATOM 0 HG13 ILE A 12 2.565 4.689 -4.161 1.00 74.04 H new ATOM 0 HG21 ILE A 12 1.881 3.865 -1.932 1.00 72.04 H new ATOM 0 HG22 ILE A 12 0.347 2.985 -1.730 1.00 72.04 H new ATOM 0 HG23 ILE A 12 1.721 2.203 -2.547 1.00 72.04 H new ATOM 0 HD11 ILE A 12 3.508 3.027 -5.687 1.00 24.12 H new ATOM 0 HD12 ILE A 12 3.083 2.275 -4.132 1.00 24.12 H new ATOM 0 HD13 ILE A 12 2.032 2.043 -5.549 1.00 24.12 H new