USER MOD reduce.3.24.130724 H: found=0, std=0, add=98, rem=0, adj=5 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 Set 1.1: A 14 ASN : amide:sc= 1.55 K(o=3.2,f=-6.2) USER MOD Set 1.2: A 16 GLN : amide:sc= 1.68 K(o=3.2,f=-6.2!) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 HIS : no HE2:sc= -0.574 K(o=-0.57,f=-3.5!) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0.103 USER MOD Single : A 11 ASN :FLIP amide:sc= -2.1 F(o=-2.8!,f=-2.1) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 82:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 54 N CYS A 4 -3.679 1.732 0.683 1.00 0.00 N ATOM 55 CA CYS A 4 -2.756 1.489 -0.404 1.00 0.00 C ATOM 56 C CYS A 4 -2.257 0.041 -0.417 1.00 0.00 C ATOM 57 O CYS A 4 -2.024 -0.483 -1.502 1.00 0.00 O ATOM 58 CB CYS A 4 -1.591 2.499 -0.402 1.00 0.00 C ATOM 59 SG CYS A 4 -1.908 4.166 -1.003 1.00 0.00 S ATOM 0 HA CYS A 4 -3.308 1.641 -1.331 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.221 2.579 0.620 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.784 2.077 -1.001 1.00 0.00 H new ATOM 64 N CYS A 5 -2.101 -0.661 0.716 1.00 0.00 N ATOM 65 CA CYS A 5 -1.529 -2.016 0.628 1.00 0.00 C ATOM 66 C CYS A 5 -2.435 -2.975 -0.145 1.00 0.00 C ATOM 67 O CYS A 5 -1.955 -3.942 -0.732 1.00 0.00 O ATOM 68 CB CYS A 5 -1.079 -2.585 1.947 1.00 0.00 C ATOM 69 SG CYS A 5 -0.298 -4.220 1.979 1.00 0.00 S ATOM 0 H CYS A 5 -2.346 -0.340 1.653 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.612 -1.901 0.049 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.378 -1.877 2.389 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.949 -2.623 2.603 1.00 0.00 H new ATOM 74 N TYR A 6 -3.723 -2.651 -0.232 1.00 0.00 N ATOM 75 CA TYR A 6 -4.691 -3.454 -0.960 1.00 0.00 C ATOM 76 C TYR A 6 -4.782 -3.024 -2.429 1.00 0.00 C ATOM 77 O TYR A 6 -5.666 -3.482 -3.155 1.00 0.00 O ATOM 78 CB TYR A 6 -6.033 -3.298 -0.241 1.00 0.00 C ATOM 79 CG TYR A 6 -5.931 -3.570 1.250 1.00 0.00 C ATOM 80 CD1 TYR A 6 -5.499 -4.833 1.698 1.00 0.00 C ATOM 81 CD2 TYR A 6 -5.997 -2.500 2.163 1.00 0.00 C ATOM 82 CE1 TYR A 6 -5.258 -5.051 3.065 1.00 0.00 C ATOM 83 CE2 TYR A 6 -5.754 -2.721 3.529 1.00 0.00 C ATOM 84 CZ TYR A 6 -5.525 -4.026 3.985 1.00 0.00 C ATOM 85 OH TYR A 6 -5.534 -4.293 5.324 1.00 0.00 O ATOM 0 H TYR A 6 -4.122 -1.820 0.204 1.00 0.00 H new ATOM 0 HA TYR A 6 -4.388 -4.501 -0.974 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -6.410 -2.287 -0.397 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.759 -3.981 -0.682 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -5.353 -5.635 0.990 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -6.235 -1.507 1.812 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -4.870 -6.000 3.405 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -5.744 -1.892 4.222 1.00 0.00 H new ATOM 0 HH TYR A 6 -5.735 -3.472 5.820 1.00 0.00 H new ATOM 95 N HIS A 7 -3.924 -2.099 -2.870 1.00 0.00 N ATOM 96 CA HIS A 7 -3.934 -1.519 -4.205 1.00 0.00 C ATOM 97 C HIS A 7 -2.478 -1.399 -4.683 1.00 0.00 C ATOM 98 O HIS A 7 -1.899 -0.326 -4.546 1.00 0.00 O ATOM 99 CB HIS A 7 -4.610 -0.140 -4.135 1.00 0.00 C ATOM 100 CG HIS A 7 -5.990 -0.117 -3.514 1.00 0.00 C ATOM 101 ND1 HIS A 7 -6.884 -1.175 -3.591 1.00 0.00 N ATOM 102 CD2 HIS A 7 -6.569 0.853 -2.735 1.00 0.00 C ATOM 103 CE1 HIS A 7 -7.973 -0.811 -2.896 1.00 0.00 C ATOM 104 NE2 HIS A 7 -7.825 0.414 -2.364 1.00 0.00 N ATOM 0 H HIS A 7 -3.179 -1.724 -2.282 1.00 0.00 H new ATOM 0 HA HIS A 7 -4.489 -2.141 -4.908 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -3.965 0.532 -3.568 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -4.680 0.262 -5.146 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -6.741 -2.058 -4.081 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -6.120 1.796 -2.460 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -8.855 -1.424 -2.779 1.00 0.00 H new ATOM 113 N PRO A 8 -1.883 -2.472 -5.232 1.00 0.00 N ATOM 114 CA PRO A 8 -0.453 -2.635 -5.471 1.00 0.00 C ATOM 115 C PRO A 8 0.352 -1.345 -5.618 1.00 0.00 C ATOM 116 O PRO A 8 1.071 -0.963 -4.698 1.00 0.00 O ATOM 117 CB PRO A 8 -0.355 -3.598 -6.649 1.00 0.00 C ATOM 118 CG PRO A 8 -1.512 -4.550 -6.343 1.00 0.00 C ATOM 119 CD PRO A 8 -2.583 -3.646 -5.726 1.00 0.00 C ATOM 0 HA PRO A 8 0.035 -3.042 -4.586 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -0.479 -3.092 -7.607 1.00 0.00 H new ATOM 0 HB3 PRO A 8 0.605 -4.113 -6.682 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.875 -5.040 -7.246 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -1.209 -5.338 -5.653 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -3.334 -3.369 -6.466 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -3.106 -4.157 -4.918 1.00 0.00 H new ATOM 127 N THR A 9 0.211 -0.649 -6.744 1.00 0.00 N ATOM 128 CA THR A 9 0.890 0.597 -7.073 1.00 0.00 C ATOM 129 C THR A 9 1.013 1.558 -5.886 1.00 0.00 C ATOM 130 O THR A 9 2.074 2.127 -5.638 1.00 0.00 O ATOM 131 CB THR A 9 0.108 1.242 -8.223 1.00 0.00 C ATOM 132 OG1 THR A 9 -0.221 0.232 -9.159 1.00 0.00 O ATOM 133 CG2 THR A 9 0.926 2.346 -8.893 1.00 0.00 C ATOM 0 H THR A 9 -0.414 -0.958 -7.489 1.00 0.00 H new ATOM 0 HA THR A 9 1.918 0.376 -7.360 1.00 0.00 H new ATOM 0 HB THR A 9 -0.800 1.702 -7.833 1.00 0.00 H new ATOM 0 HG1 THR A 9 -0.724 0.626 -9.902 1.00 0.00 H new ATOM 0 HG21 THR A 9 0.347 2.786 -9.705 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.167 3.116 -8.160 1.00 0.00 H new ATOM 0 HG23 THR A 9 1.848 1.924 -9.292 1.00 0.00 H new ATOM 141 N CYS A 10 -0.086 1.714 -5.151 1.00 0.00 N ATOM 142 CA CYS A 10 -0.237 2.547 -3.966 1.00 0.00 C ATOM 143 C CYS A 10 0.850 2.203 -2.950 1.00 0.00 C ATOM 144 O CYS A 10 1.456 3.100 -2.365 1.00 0.00 O ATOM 145 CB CYS A 10 -1.693 2.378 -3.514 1.00 0.00 C ATOM 146 SG CYS A 10 -2.632 3.801 -2.868 1.00 0.00 S ATOM 0 H CYS A 10 -0.951 1.228 -5.386 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.080 3.612 -4.138 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.250 1.984 -4.364 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.703 1.609 -2.742 1.00 0.00 H new ATOM 151 N ASN A 11 1.092 0.911 -2.729 1.00 0.00 N ATOM 152 CA ASN A 11 2.086 0.396 -1.823 1.00 0.00 C ATOM 153 C ASN A 11 3.454 0.116 -2.412 1.00 0.00 C ATOM 154 O ASN A 11 4.455 0.211 -1.711 1.00 0.00 O ATOM 155 CB ASN A 11 1.514 -0.769 -1.061 1.00 0.00 C ATOM 156 CG ASN A 11 1.250 -2.017 -1.882 1.00 0.00 C ATOM 157 OD1 ASN A 11 -0.034 -2.311 -1.991 1.00 0.00 O flip ATOM 158 ND2 ASN A 11 2.155 -2.739 -2.282 1.00 0.00 N flip ATOM 0 H ASN A 11 0.571 0.173 -3.203 1.00 0.00 H new ATOM 0 HA ASN A 11 2.312 1.208 -1.132 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.199 -1.025 -0.253 1.00 0.00 H new ATOM 0 HB3 ASN A 11 0.579 -0.455 -0.598 1.00 0.00 H new ATOM 0 HD21 ASN A 11 3.127 -2.451 -2.166 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.937 -3.628 -2.731 1.00 0.00 H new ATOM 165 N MET A 12 3.537 -0.123 -3.709 1.00 0.00 N ATOM 166 CA MET A 12 4.823 -0.024 -4.393 1.00 0.00 C ATOM 167 C MET A 12 5.386 1.384 -4.197 1.00 0.00 C ATOM 168 O MET A 12 6.571 1.565 -3.935 1.00 0.00 O ATOM 169 CB MET A 12 4.696 -0.409 -5.868 1.00 0.00 C ATOM 170 CG MET A 12 4.129 -1.826 -5.959 1.00 0.00 C ATOM 171 SD MET A 12 4.457 -2.709 -7.509 1.00 0.00 S ATOM 172 CE MET A 12 3.487 -1.719 -8.674 1.00 0.00 C ATOM 0 H MET A 12 2.750 -0.382 -4.303 1.00 0.00 H new ATOM 0 HA MET A 12 5.527 -0.734 -3.959 1.00 0.00 H new ATOM 0 HB2 MET A 12 4.043 0.293 -6.387 1.00 0.00 H new ATOM 0 HB3 MET A 12 5.669 -0.360 -6.356 1.00 0.00 H new ATOM 0 HG2 MET A 12 4.535 -2.413 -5.135 1.00 0.00 H new ATOM 0 HG3 MET A 12 3.050 -1.775 -5.813 1.00 0.00 H new ATOM 0 HE1 MET A 12 3.586 -2.136 -9.676 1.00 0.00 H new ATOM 0 HE2 MET A 12 2.438 -1.732 -8.377 1.00 0.00 H new ATOM 0 HE3 MET A 12 3.852 -0.692 -8.671 1.00 0.00 H new ATOM 182 N SER A 13 4.494 2.371 -4.237 1.00 0.00 N ATOM 183 CA SER A 13 4.779 3.758 -3.914 1.00 0.00 C ATOM 184 C SER A 13 4.873 4.021 -2.402 1.00 0.00 C ATOM 185 O SER A 13 5.165 5.149 -2.017 1.00 0.00 O ATOM 186 CB SER A 13 3.670 4.621 -4.525 1.00 0.00 C ATOM 187 OG SER A 13 3.577 4.391 -5.918 1.00 0.00 O ATOM 0 H SER A 13 3.522 2.217 -4.505 1.00 0.00 H new ATOM 0 HA SER A 13 5.756 4.009 -4.326 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.717 4.392 -4.048 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.875 5.675 -4.337 1.00 0.00 H new ATOM 0 HG SER A 13 3.052 3.580 -6.081 1.00 0.00 H new ATOM 193 N ASN A 14 4.589 3.033 -1.541 1.00 0.00 N ATOM 194 CA ASN A 14 4.688 3.146 -0.096 1.00 0.00 C ATOM 195 C ASN A 14 4.979 1.786 0.531 1.00 0.00 C ATOM 196 O ASN A 14 4.113 1.191 1.169 1.00 0.00 O ATOM 197 CB ASN A 14 3.404 3.692 0.536 1.00 0.00 C ATOM 198 CG ASN A 14 3.114 5.136 0.166 1.00 0.00 C ATOM 199 OD1 ASN A 14 3.629 6.051 0.804 1.00 0.00 O ATOM 200 ND2 ASN A 14 2.281 5.348 -0.850 1.00 0.00 N ATOM 0 H ASN A 14 4.276 2.112 -1.849 1.00 0.00 H new ATOM 0 HA ASN A 14 5.503 3.844 0.099 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.564 3.070 0.227 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.479 3.611 1.620 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.047 6.301 -1.127 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.877 4.557 -1.352 1.00 0.00 H new ATOM 207 N PRO A 15 6.191 1.270 0.369 1.00 0.00 N ATOM 208 CA PRO A 15 6.606 0.020 0.965 1.00 0.00 C ATOM 209 C PRO A 15 6.286 -0.052 2.459 1.00 0.00 C ATOM 210 O PRO A 15 5.797 -1.074 2.942 1.00 0.00 O ATOM 211 CB PRO A 15 8.106 -0.067 0.669 1.00 0.00 C ATOM 212 CG PRO A 15 8.271 0.755 -0.615 1.00 0.00 C ATOM 213 CD PRO A 15 7.215 1.845 -0.464 1.00 0.00 C ATOM 0 HA PRO A 15 6.066 -0.831 0.550 1.00 0.00 H new ATOM 0 HB2 PRO A 15 8.700 0.343 1.486 1.00 0.00 H new ATOM 0 HB3 PRO A 15 8.427 -1.099 0.528 1.00 0.00 H new ATOM 0 HG2 PRO A 15 9.274 1.174 -0.700 1.00 0.00 H new ATOM 0 HG3 PRO A 15 8.102 0.150 -1.506 1.00 0.00 H new ATOM 0 HD2 PRO A 15 7.637 2.740 -0.007 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.813 2.140 -1.433 1.00 0.00 H new ATOM 221 N GLN A 16 6.526 1.053 3.173 1.00 0.00 N ATOM 222 CA GLN A 16 6.490 1.145 4.623 1.00 0.00 C ATOM 223 C GLN A 16 5.207 0.609 5.260 1.00 0.00 C ATOM 224 O GLN A 16 5.237 0.145 6.397 1.00 0.00 O ATOM 225 CB GLN A 16 6.810 2.578 5.077 1.00 0.00 C ATOM 226 CG GLN A 16 5.720 3.630 4.810 1.00 0.00 C ATOM 227 CD GLN A 16 5.695 4.190 3.389 1.00 0.00 C ATOM 228 OE1 GLN A 16 6.368 3.690 2.492 1.00 0.00 O ATOM 229 NE2 GLN A 16 4.892 5.229 3.177 1.00 0.00 N ATOM 0 H GLN A 16 6.760 1.942 2.730 1.00 0.00 H new ATOM 0 HA GLN A 16 7.270 0.478 4.991 1.00 0.00 H new ATOM 0 HB2 GLN A 16 7.016 2.561 6.147 1.00 0.00 H new ATOM 0 HB3 GLN A 16 7.726 2.899 4.581 1.00 0.00 H new ATOM 0 HG2 GLN A 16 4.748 3.187 5.026 1.00 0.00 H new ATOM 0 HG3 GLN A 16 5.856 4.457 5.507 1.00 0.00 H new ATOM 0 HE21 GLN A 16 4.348 5.618 3.947 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.821 5.636 2.245 1.00 0.00 H new ATOM 238 N ILE A 17 4.087 0.637 4.535 1.00 0.00 N ATOM 239 CA ILE A 17 2.806 0.196 5.084 1.00 0.00 C ATOM 240 C ILE A 17 2.559 -1.293 4.905 1.00 0.00 C ATOM 241 O ILE A 17 1.755 -1.907 5.615 1.00 0.00 O ATOM 242 CB ILE A 17 1.644 0.981 4.464 1.00 0.00 C ATOM 243 CG1 ILE A 17 1.870 1.158 2.965 1.00 0.00 C ATOM 244 CG2 ILE A 17 1.494 2.340 5.149 1.00 0.00 C ATOM 245 CD1 ILE A 17 0.603 1.456 2.185 1.00 0.00 C ATOM 0 H ILE A 17 4.042 0.960 3.568 1.00 0.00 H new ATOM 0 HA ILE A 17 2.859 0.394 6.155 1.00 0.00 H new ATOM 0 HB ILE A 17 0.722 0.419 4.612 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.581 1.969 2.808 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.326 0.252 2.566 1.00 0.00 H new ATOM 0 HG21 ILE A 17 0.665 2.885 4.698 1.00 0.00 H new ATOM 0 HG22 ILE A 17 1.296 2.192 6.211 1.00 0.00 H new ATOM 0 HG23 ILE A 17 2.414 2.912 5.027 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.844 1.569 1.128 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -0.103 0.635 2.310 1.00 0.00 H new ATOM 0 HD13 ILE A 17 0.156 2.379 2.555 1.00 0.00 H new ATOM 257 N CYS A 18 3.230 -1.857 3.918 1.00 0.00 N ATOM 258 CA CYS A 18 2.792 -3.058 3.230 1.00 0.00 C ATOM 259 C CYS A 18 3.888 -4.121 3.244 1.00 0.00 C ATOM 260 O CYS A 18 3.660 -5.228 3.732 1.00 0.00 O ATOM 261 CB CYS A 18 2.314 -2.657 1.838 1.00 0.00 C ATOM 262 SG CYS A 18 1.398 -3.914 0.898 1.00 0.00 S ATOM 0 H CYS A 18 4.112 -1.486 3.565 1.00 0.00 H new ATOM 0 HA CYS A 18 1.951 -3.527 3.741 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.680 -1.776 1.936 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.184 -2.360 1.252 1.00 0.00 H new