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 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 69 N LYS A 5 2.155 -0.376 0.123 1.00 71.14 N ATOM 70 CA LYS A 5 1.981 -1.583 -0.676 1.00 54.31 C ATOM 71 C LYS A 5 1.820 -1.239 -2.154 1.00 30.31 C ATOM 72 O LYS A 5 0.836 -0.617 -2.554 1.00 10.33 O ATOM 73 CB LYS A 5 0.762 -2.370 -0.189 1.00 70.34 C ATOM 74 CG LYS A 5 0.766 -3.826 -0.621 1.00 63.42 C ATOM 75 CD LYS A 5 -0.421 -4.582 -0.047 1.00 71.12 C ATOM 76 CE LYS A 5 -0.122 -5.115 1.346 1.00 54.51 C ATOM 77 NZ LYS A 5 -0.952 -6.307 1.674 1.00 71.23 N ATOM 0 HA LYS A 5 2.873 -2.198 -0.559 1.00 54.31 H new ATOM 0 HB2 LYS A 5 0.720 -2.323 0.899 1.00 70.34 H new ATOM 0 HB3 LYS A 5 -0.143 -1.891 -0.564 1.00 70.34 H new ATOM 0 HG2 LYS A 5 0.743 -3.884 -1.709 1.00 63.42 H new ATOM 0 HG3 LYS A 5 1.692 -4.300 -0.296 1.00 63.42 H new ATOM 0 HD2 LYS A 5 -1.288 -3.923 -0.007 1.00 71.12 H new ATOM 0 HD3 LYS A 5 -0.680 -5.410 -0.707 1.00 71.12 H new ATOM 0 HE2 LYS A 5 0.934 -5.377 1.416 1.00 54.51 H new ATOM 0 HE3 LYS A 5 -0.305 -4.332 2.082 1.00 54.51 H new ATOM 0 HZ1 LYS A 5 -0.718 -6.640 2.631 1.00 71.23 H new ATOM 0 HZ2 LYS A 5 -1.959 -6.051 1.633 1.00 71.23 H new ATOM 0 HZ3 LYS A 5 -0.759 -7.064 0.987 1.00 71.23 H new ATOM 91 N VAL A 6 2.793 -1.650 -2.961 1.00 61.14 N ATOM 92 CA VAL A 6 2.758 -1.388 -4.395 1.00 53.52 C ATOM 93 C VAL A 6 1.793 -2.331 -5.103 1.00 72.34 C ATOM 94 O VAL A 6 1.908 -3.552 -4.992 1.00 72.45 O ATOM 95 CB VAL A 6 4.156 -1.533 -5.026 1.00 73.15 C ATOM 96 CG1 VAL A 6 4.125 -1.128 -6.491 1.00 53.44 C ATOM 97 CG2 VAL A 6 5.176 -0.707 -4.257 1.00 33.32 C ATOM 0 H VAL A 6 3.615 -2.166 -2.646 1.00 61.14 H new ATOM 0 HA VAL A 6 2.415 -0.361 -4.521 1.00 53.52 H new ATOM 0 HB VAL A 6 4.454 -2.580 -4.970 1.00 73.15 H new ATOM 0 HG11 VAL A 6 5.121 -1.237 -6.920 1.00 53.44 H new ATOM 0 HG12 VAL A 6 3.426 -1.767 -7.030 1.00 53.44 H new ATOM 0 HG13 VAL A 6 3.806 -0.089 -6.575 1.00 53.44 H new ATOM 0 HG21 VAL A 6 6.158 -0.821 -4.717 1.00 33.32 H new ATOM 0 HG22 VAL A 6 4.885 0.343 -4.279 1.00 33.32 H new ATOM 0 HG23 VAL A 6 5.217 -1.050 -3.223 1.00 33.32 H new ATOM 107 N TYR A 7 0.841 -1.757 -5.831 1.00 62.35 N ATOM 108 CA TYR A 7 -0.148 -2.547 -6.556 1.00 44.33 C ATOM 109 C TYR A 7 0.245 -2.697 -8.023 1.00 24.32 C ATOM 110 O TYR A 7 1.050 -1.934 -8.558 1.00 23.31 O ATOM 111 CB TYR A 7 -1.528 -1.897 -6.451 1.00 11.32 C ATOM 112 CG TYR A 7 -2.331 -2.371 -5.260 1.00 72.52 C ATOM 113 CD1 TYR A 7 -1.776 -2.391 -3.987 1.00 31.31 C ATOM 114 CD2 TYR A 7 -3.644 -2.799 -5.410 1.00 31.34 C ATOM 115 CE1 TYR A 7 -2.506 -2.825 -2.897 1.00 1.32 C ATOM 116 CE2 TYR A 7 -4.382 -3.232 -4.325 1.00 64.53 C ATOM 117 CZ TYR A 7 -3.808 -3.244 -3.071 1.00 34.21 C ATOM 118 OH TYR A 7 -4.540 -3.676 -1.988 1.00 64.23 O ATOM 0 H TYR A 7 0.733 -0.748 -5.935 1.00 62.35 H new ATOM 0 HA TYR A 7 -0.186 -3.538 -6.104 1.00 44.33 H new ATOM 0 HB2 TYR A 7 -1.407 -0.815 -6.390 1.00 11.32 H new ATOM 0 HB3 TYR A 7 -2.089 -2.104 -7.363 1.00 11.32 H new ATOM 0 HD1 TYR A 7 -0.757 -2.062 -3.847 1.00 31.31 H new ATOM 0 HD2 TYR A 7 -4.096 -2.793 -6.391 1.00 31.34 H new ATOM 0 HE1 TYR A 7 -2.059 -2.836 -1.914 1.00 1.32 H new ATOM 0 HE2 TYR A 7 -5.403 -3.559 -4.458 1.00 64.53 H new ATOM 0 HH TYR A 7 -5.438 -3.935 -2.282 1.00 64.23 H new ATOM 128 N PRO A 8 -0.337 -3.705 -8.690 1.00 43.21 N ATOM 129 CA PRO A 8 -0.065 -3.981 -10.104 1.00 12.31 C ATOM 130 C PRO A 8 -0.641 -2.909 -11.023 1.00 44.23 C ATOM 131 O PRO A 8 -0.229 -2.781 -12.175 1.00 54.55 O ATOM 132 CB PRO A 8 -0.761 -5.322 -10.344 1.00 31.10 C ATOM 133 CG PRO A 8 -1.840 -5.378 -9.319 1.00 3.03 C ATOM 134 CD PRO A 8 -1.306 -4.654 -8.115 1.00 40.40 C ATOM 0 HA PRO A 8 1.003 -3.996 -10.319 1.00 12.31 H new ATOM 0 HB2 PRO A 8 -1.170 -5.381 -11.353 1.00 31.10 H new ATOM 0 HB3 PRO A 8 -0.066 -6.154 -10.233 1.00 31.10 H new ATOM 0 HG2 PRO A 8 -2.751 -4.906 -9.686 1.00 3.03 H new ATOM 0 HG3 PRO A 8 -2.092 -6.410 -9.074 1.00 3.03 H new ATOM 0 HD2 PRO A 8 -2.098 -4.139 -7.571 1.00 40.40 H new ATOM 0 HD3 PRO A 8 -0.830 -5.338 -7.413 1.00 40.40 H new ATOM 142 N ASN A 9 -1.595 -2.142 -10.506 1.00 72.13 N ATOM 143 CA ASN A 9 -2.227 -1.081 -11.283 1.00 35.23 C ATOM 144 C ASN A 9 -1.252 0.066 -11.532 1.00 70.42 C ATOM 145 O ASN A 9 -1.445 0.873 -12.440 1.00 34.43 O ATOM 146 CB ASN A 9 -3.469 -0.561 -10.556 1.00 40.21 C ATOM 147 CG ASN A 9 -4.358 0.274 -11.458 1.00 11.00 C ATOM 148 OD1 ASN A 9 -5.113 -0.260 -12.271 1.00 22.21 O ATOM 149 ND2 ASN A 9 -4.274 1.591 -11.316 1.00 2.31 N ATOM 0 H ASN A 9 -1.947 -2.235 -9.553 1.00 72.13 H new ATOM 0 HA ASN A 9 -2.524 -1.496 -12.246 1.00 35.23 H new ATOM 0 HB2 ASN A 9 -4.040 -1.405 -10.168 1.00 40.21 H new ATOM 0 HB3 ASN A 9 -3.161 0.037 -9.698 1.00 40.21 H new ATOM 0 HD21 ASN A 9 -4.849 2.204 -11.894 1.00 2.31 H new ATOM 0 HD22 ASN A 9 -3.634 1.990 -10.629 1.00 2.31 H new ATOM 156 N GLY A 10 -0.203 0.131 -10.718 1.00 30.34 N ATOM 157 CA GLY A 10 0.787 1.182 -10.866 1.00 63.33 C ATOM 158 C GLY A 10 0.680 2.237 -9.783 1.00 71.40 C ATOM 159 O GLY A 10 1.371 3.254 -9.827 1.00 25.52 O ATOM 0 H GLY A 10 -0.021 -0.525 -9.959 1.00 30.34 H new ATOM 0 HA2 GLY A 10 1.784 0.743 -10.844 1.00 63.33 H new ATOM 0 HA3 GLY A 10 0.668 1.654 -11.841 1.00 63.33 H new ATOM 163 N SER A 11 -0.190 1.995 -8.807 1.00 64.34 N ATOM 164 CA SER A 11 -0.389 2.935 -7.711 1.00 33.03 C ATOM 165 C SER A 11 0.001 2.304 -6.378 1.00 0.12 C ATOM 166 O SER A 11 0.272 1.105 -6.301 1.00 13.11 O ATOM 167 CB SER A 11 -1.848 3.393 -7.663 1.00 14.51 C ATOM 168 OG SER A 11 -1.954 4.703 -7.131 1.00 50.34 O ATOM 0 H SER A 11 -0.768 1.156 -8.753 1.00 64.34 H new ATOM 0 HA SER A 11 0.251 3.800 -7.886 1.00 33.03 H new ATOM 0 HB2 SER A 11 -2.273 3.369 -8.666 1.00 14.51 H new ATOM 0 HB3 SER A 11 -2.430 2.701 -7.054 1.00 14.51 H new ATOM 0 HG SER A 11 -2.896 4.973 -7.112 1.00 50.34 H new ATOM 174 N ILE A 12 0.027 3.121 -5.329 1.00 63.33 N ATOM 175 CA ILE A 12 0.383 2.644 -3.999 1.00 34.41 C ATOM 176 C ILE A 12 -0.825 2.660 -3.068 1.00 71.44 C ATOM 177 O ILE A 12 -1.640 3.581 -3.108 1.00 34.22 O ATOM 178 CB ILE A 12 1.507 3.494 -3.378 1.00 31.25 C ATOM 179 CG1 ILE A 12 1.147 4.980 -3.442 1.00 34.22 C ATOM 180 CG2 ILE A 12 2.825 3.232 -4.091 1.00 72.20 C ATOM 181 CD1 ILE A 12 2.169 5.878 -2.782 1.00 71.13 C ATOM 0 H ILE A 12 -0.194 4.116 -5.375 1.00 63.33 H new ATOM 0 HA ILE A 12 0.736 1.619 -4.115 1.00 34.41 H new ATOM 0 HB ILE A 12 1.620 3.211 -2.331 1.00 31.25 H new ATOM 0 HG12 ILE A 12 1.037 5.274 -4.486 1.00 34.22 H new ATOM 0 HG13 ILE A 12 0.179 5.132 -2.964 1.00 34.22 H new ATOM 0 HG21 ILE A 12 3.609 3.840 -3.641 1.00 72.20 H new ATOM 0 HG22 ILE A 12 3.085 2.178 -3.999 1.00 72.20 H new ATOM 0 HG23 ILE A 12 2.726 3.490 -5.145 1.00 72.20 H new ATOM 0 HD11 ILE A 12 1.849 6.917 -2.865 1.00 71.13 H new ATOM 0 HD12 ILE A 12 2.263 5.611 -1.729 1.00 71.13 H new ATOM 0 HD13 ILE A 12 3.134 5.755 -3.275 1.00 71.13 H new