USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 99 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 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N MET A 4 9.312 -2.150 1.528 1.00 0.00 N ATOM 54 CA MET A 4 8.283 -1.079 1.504 1.00 0.00 C ATOM 55 C MET A 4 8.424 -0.129 0.248 1.00 0.00 C ATOM 56 O MET A 4 8.035 1.036 0.294 1.00 0.00 O ATOM 57 CB MET A 4 8.172 -0.346 2.863 1.00 0.00 C ATOM 58 CG MET A 4 9.494 0.254 3.318 1.00 0.00 C ATOM 59 SD MET A 4 9.290 1.389 4.718 1.00 0.00 S ATOM 60 CE MET A 4 9.200 0.245 6.112 1.00 0.00 C ATOM 0 HA MET A 4 7.315 -1.561 1.368 1.00 0.00 H new ATOM 0 HB2 MET A 4 7.427 0.446 2.784 1.00 0.00 H new ATOM 0 HB3 MET A 4 7.816 -1.045 3.620 1.00 0.00 H new ATOM 0 HG2 MET A 4 10.176 -0.548 3.600 1.00 0.00 H new ATOM 0 HG3 MET A 4 9.954 0.786 2.486 1.00 0.00 H new ATOM 0 HE1 MET A 4 9.075 0.808 7.037 1.00 0.00 H new ATOM 0 HE2 MET A 4 8.352 -0.426 5.978 1.00 0.00 H new ATOM 0 HE3 MET A 4 10.119 -0.338 6.164 1.00 0.00 H new ATOM 70 N LEU A 5 8.942 -0.638 -0.892 1.00 0.00 N ATOM 71 CA LEU A 5 9.105 0.090 -2.169 1.00 0.00 C ATOM 72 C LEU A 5 7.734 0.048 -2.910 1.00 0.00 C ATOM 73 O LEU A 5 7.110 1.088 -3.137 1.00 0.00 O ATOM 74 CB LEU A 5 10.414 -0.324 -2.880 1.00 0.00 C ATOM 75 CG LEU A 5 10.462 -1.722 -3.525 1.00 0.00 C ATOM 76 CD1 LEU A 5 10.050 -1.725 -5.007 1.00 0.00 C ATOM 77 CD2 LEU A 5 11.869 -2.287 -3.377 1.00 0.00 C ATOM 0 H LEU A 5 9.270 -1.602 -0.950 1.00 0.00 H new ATOM 0 HA LEU A 5 9.299 1.158 -2.072 1.00 0.00 H new ATOM 0 HB2 LEU A 5 10.622 0.412 -3.657 1.00 0.00 H new ATOM 0 HB3 LEU A 5 11.225 -0.260 -2.155 1.00 0.00 H new ATOM 0 HG LEU A 5 9.735 -2.345 -3.004 1.00 0.00 H new ATOM 0 HD11 LEU A 5 10.106 -2.741 -5.398 1.00 0.00 H new ATOM 0 HD12 LEU A 5 9.029 -1.356 -5.101 1.00 0.00 H new ATOM 0 HD13 LEU A 5 10.723 -1.080 -5.573 1.00 0.00 H new ATOM 0 HD21 LEU A 5 11.913 -3.277 -3.831 1.00 0.00 H new ATOM 0 HD22 LEU A 5 12.580 -1.628 -3.875 1.00 0.00 H new ATOM 0 HD23 LEU A 5 12.122 -2.361 -2.319 1.00 0.00 H new ATOM 89 N LYS A 6 7.279 -1.180 -3.229 1.00 0.00 N ATOM 90 CA LYS A 6 5.985 -1.473 -3.870 1.00 0.00 C ATOM 91 C LYS A 6 4.870 -1.556 -2.781 1.00 0.00 C ATOM 92 O LYS A 6 3.754 -1.112 -3.053 1.00 0.00 O ATOM 93 CB LYS A 6 6.124 -2.761 -4.724 1.00 0.00 C ATOM 94 CG LYS A 6 4.935 -3.030 -5.673 1.00 0.00 C ATOM 95 CD LYS A 6 5.124 -4.303 -6.527 1.00 0.00 C ATOM 96 CE LYS A 6 3.947 -4.634 -7.467 1.00 0.00 C ATOM 97 NZ LYS A 6 3.820 -3.697 -8.600 1.00 0.00 N ATOM 0 H LYS A 6 7.822 -2.023 -3.040 1.00 0.00 H new ATOM 0 HA LYS A 6 5.689 -0.674 -4.550 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.037 -2.693 -5.316 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.240 -3.614 -4.056 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.022 -3.125 -5.085 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.802 -2.172 -6.333 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.028 -4.191 -7.126 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.287 -5.150 -5.860 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.074 -5.645 -7.854 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.020 -4.626 -6.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 3.011 -3.975 -9.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.669 -2.734 -8.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.690 -3.721 -9.169 1.00 0.00 H new ATOM 110 N GLU A 7 5.149 -2.119 -1.575 1.00 0.00 N ATOM 111 CA GLU A 7 4.173 -2.191 -0.453 1.00 0.00 C ATOM 112 C GLU A 7 3.768 -0.778 0.040 1.00 0.00 C ATOM 113 O GLU A 7 2.590 -0.625 0.368 1.00 0.00 O ATOM 114 CB GLU A 7 4.651 -3.107 0.704 1.00 0.00 C ATOM 115 CG GLU A 7 4.861 -4.592 0.335 1.00 0.00 C ATOM 116 CD GLU A 7 5.405 -5.415 1.505 1.00 0.00 C ATOM 117 OE1 GLU A 7 6.605 -5.606 1.700 1.00 0.00 O ATOM 118 OE2 GLU A 7 4.403 -5.908 2.303 1.00 0.00 O ATOM 0 H GLU A 7 6.054 -2.535 -1.353 1.00 0.00 H new ATOM 0 HA GLU A 7 3.274 -2.663 -0.850 1.00 0.00 H new ATOM 0 HB2 GLU A 7 5.589 -2.711 1.093 1.00 0.00 H new ATOM 0 HB3 GLU A 7 3.922 -3.051 1.513 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.914 -5.018 0.004 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.552 -4.660 -0.505 1.00 0.00 H new ATOM 126 N ASN A 8 4.677 0.232 0.124 1.00 0.00 N ATOM 127 CA ASN A 8 4.266 1.615 0.526 1.00 0.00 C ATOM 128 C ASN A 8 3.290 2.218 -0.541 1.00 0.00 C ATOM 129 O ASN A 8 2.243 2.761 -0.186 1.00 0.00 O ATOM 130 CB ASN A 8 5.484 2.554 0.705 1.00 0.00 C ATOM 131 CG ASN A 8 5.178 3.931 1.332 1.00 0.00 C ATOM 132 OD1 ASN A 8 4.774 4.032 2.490 1.00 0.00 O ATOM 133 ND2 ASN A 8 5.363 5.010 0.587 1.00 0.00 N ATOM 0 H ASN A 8 5.672 0.125 -0.074 1.00 0.00 H new ATOM 0 HA ASN A 8 3.760 1.537 1.488 1.00 0.00 H new ATOM 0 HB2 ASN A 8 6.222 2.048 1.327 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.944 2.713 -0.270 1.00 0.00 H new ATOM 0 HD21 ASN A 8 5.170 5.935 0.972 1.00 0.00 H new ATOM 0 HD22 ASN A 8 5.698 4.916 -0.372 1.00 0.00 H new ATOM 140 N VAL A 9 3.650 2.088 -1.836 1.00 0.00 N ATOM 141 CA VAL A 9 2.847 2.534 -2.996 1.00 0.00 C ATOM 142 C VAL A 9 1.461 1.776 -3.172 1.00 0.00 C ATOM 143 O VAL A 9 0.642 2.196 -3.989 1.00 0.00 O ATOM 144 CB VAL A 9 3.883 2.559 -4.187 1.00 0.00 C ATOM 145 CG1 VAL A 9 3.641 1.550 -5.333 1.00 0.00 C ATOM 146 CG2 VAL A 9 4.005 3.976 -4.765 1.00 0.00 C ATOM 0 H VAL A 9 4.533 1.658 -2.112 1.00 0.00 H new ATOM 0 HA VAL A 9 2.419 3.531 -2.890 1.00 0.00 H new ATOM 0 HB VAL A 9 4.816 2.235 -3.725 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.418 1.665 -6.089 1.00 0.00 H new ATOM 0 HG12 VAL A 9 3.668 0.535 -4.936 1.00 0.00 H new ATOM 0 HG13 VAL A 9 2.666 1.737 -5.783 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.723 3.974 -5.585 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.033 4.303 -5.135 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.345 4.659 -3.986 1.00 0.00 H new ATOM 156 N ASP A 10 1.248 0.660 -2.434 1.00 0.00 N ATOM 157 CA ASP A 10 0.037 -0.164 -2.376 1.00 0.00 C ATOM 158 C ASP A 10 -0.768 0.278 -1.097 1.00 0.00 C ATOM 159 O ASP A 10 -1.991 0.289 -1.155 1.00 0.00 O ATOM 160 CB ASP A 10 0.415 -1.659 -2.345 1.00 0.00 C ATOM 161 CG ASP A 10 -0.685 -2.590 -2.873 1.00 0.00 C ATOM 162 OD1 ASP A 10 -0.767 -2.940 -4.049 1.00 0.00 O ATOM 163 OD2 ASP A 10 -1.557 -2.977 -1.887 1.00 0.00 O ATOM 0 H ASP A 10 1.977 0.293 -1.822 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.587 -0.023 -3.259 1.00 0.00 H new ATOM 0 HB2 ASP A 10 1.318 -1.808 -2.937 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.656 -1.942 -1.320 1.00 0.00 H new ATOM 169 N TYR A 11 -0.088 0.612 0.033 1.00 0.00 N ATOM 170 CA TYR A 11 -0.674 1.094 1.307 1.00 0.00 C ATOM 171 C TYR A 11 -1.401 2.474 1.237 1.00 0.00 C ATOM 172 O TYR A 11 -2.438 2.635 1.885 1.00 0.00 O ATOM 173 CB TYR A 11 0.435 1.107 2.389 1.00 0.00 C ATOM 174 CG TYR A 11 -0.112 1.063 3.825 1.00 0.00 C ATOM 175 CD1 TYR A 11 -0.487 -0.158 4.393 1.00 0.00 C ATOM 176 CD2 TYR A 11 -0.312 2.247 4.543 1.00 0.00 C ATOM 177 CE1 TYR A 11 -1.017 -0.200 5.681 1.00 0.00 C ATOM 178 CE2 TYR A 11 -0.841 2.204 5.832 1.00 0.00 C ATOM 179 CZ TYR A 11 -1.188 0.980 6.403 1.00 0.00 C ATOM 180 OH TYR A 11 -1.719 0.939 7.667 1.00 0.00 O ATOM 0 H TYR A 11 0.929 0.549 0.079 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.470 0.394 1.561 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.094 0.253 2.233 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.041 2.005 2.266 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.365 -1.072 3.831 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.056 3.197 4.097 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -1.295 -1.147 6.120 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -0.982 3.119 6.389 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.769 1.848 8.030 1.00 0.00 H new ATOM 190 N ILE A 12 -0.838 3.467 0.509 1.00 0.00 N ATOM 191 CA ILE A 12 -1.446 4.816 0.311 1.00 0.00 C ATOM 192 C ILE A 12 -2.766 4.638 -0.490 1.00 0.00 C ATOM 193 O ILE A 12 -3.805 5.144 -0.056 1.00 0.00 O ATOM 194 CB ILE A 12 -0.406 5.872 -0.195 1.00 0.00 C ATOM 195 CG1 ILE A 12 0.520 6.451 0.925 1.00 0.00 C ATOM 196 CG2 ILE A 12 -1.026 7.084 -0.939 1.00 0.00 C ATOM 197 CD1 ILE A 12 1.535 5.495 1.568 1.00 0.00 C ATOM 0 H ILE A 12 0.059 3.359 0.036 1.00 0.00 H new ATOM 0 HA ILE A 12 -1.743 5.275 1.254 1.00 0.00 H new ATOM 0 HB ILE A 12 0.183 5.277 -0.893 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.070 7.293 0.505 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.116 6.848 1.716 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -0.233 7.763 -1.253 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -1.571 6.733 -1.815 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -1.710 7.609 -0.272 1.00 0.00 H new ATOM 0 HD11 ILE A 12 2.108 6.029 2.326 1.00 0.00 H new ATOM 0 HD12 ILE A 12 1.007 4.662 2.032 1.00 0.00 H new ATOM 0 HD13 ILE A 12 2.211 5.114 0.803 1.00 0.00 H new ATOM 209 N GLN A 13 -2.717 3.939 -1.644 1.00 0.00 N ATOM 210 CA GLN A 13 -3.913 3.638 -2.449 1.00 0.00 C ATOM 211 C GLN A 13 -4.900 2.712 -1.651 1.00 0.00 C ATOM 212 O GLN A 13 -6.109 2.874 -1.827 1.00 0.00 O ATOM 213 CB GLN A 13 -3.535 3.113 -3.856 1.00 0.00 C ATOM 214 CG GLN A 13 -2.767 1.775 -3.931 1.00 0.00 C ATOM 215 CD GLN A 13 -2.441 1.322 -5.362 1.00 0.00 C ATOM 216 OE1 GLN A 13 -1.565 1.877 -6.026 1.00 0.00 O ATOM 217 NE2 GLN A 13 -3.125 0.306 -5.866 1.00 0.00 N ATOM 0 H GLN A 13 -1.852 3.571 -2.039 1.00 0.00 H new ATOM 0 HA GLN A 13 -4.459 4.563 -2.635 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -4.453 3.008 -4.434 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -2.933 3.876 -4.350 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -1.837 1.869 -3.370 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -3.358 1.001 -3.441 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -3.849 -0.148 -5.309 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -2.928 -0.023 -6.811 1.00 0.00 H new ATOM 226 N LYS A 14 -4.411 1.787 -0.772 1.00 0.00 N ATOM 227 CA LYS A 14 -5.291 0.918 0.058 1.00 0.00 C ATOM 228 C LYS A 14 -6.140 1.694 1.122 1.00 0.00 C ATOM 229 O LYS A 14 -7.322 1.352 1.271 1.00 0.00 O ATOM 230 CB LYS A 14 -4.469 -0.242 0.681 1.00 0.00 C ATOM 231 CG LYS A 14 -5.290 -1.336 1.402 1.00 0.00 C ATOM 232 CD LYS A 14 -4.461 -2.523 1.937 1.00 0.00 C ATOM 233 CE LYS A 14 -3.542 -2.177 3.126 1.00 0.00 C ATOM 234 NZ LYS A 14 -2.822 -3.365 3.618 1.00 0.00 N ATOM 0 H LYS A 14 -3.415 1.627 -0.623 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.035 0.492 -0.615 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.885 -0.714 -0.109 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.760 0.181 1.392 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.824 -0.879 2.235 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.043 -1.719 0.713 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.142 -3.318 2.240 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.850 -2.918 1.125 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.824 -1.415 2.822 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.136 -1.750 3.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.214 -3.096 4.417 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.508 -4.082 3.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.236 -3.757 2.854 1.00 0.00 H new