USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 103 hydrogens (49 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 NoAdj-H: A 1 DCY H2 : A 1 DCY N : A 14 DPR C :(H bumps) USER MOD NoAdj-H: A 1 DCY H : A 1 DCY N : A 14 DPR C :(H bumps) USER MOD NoAdj-H: A 3 DVA H2 : A 3 DVA N : A 2 ASN C :(H bumps) USER MOD NoAdj-H: A 3 DVA H : A 3 DVA N : A 2 ASN C :(H bumps) USER MOD NoAdj-H: A 4 DPR H : A 4 DPR N : A 3 DVA C :(H bumps) USER MOD NoAdj-H: A 9 DPR H : A 9 DPR N : A 8 CYS C :(H bumps) USER MOD NoAdj-H: A 10 DSG H2 : A 10 DSG N : A 9 DPR C :(H bumps) USER MOD NoAdj-H: A 10 DSG H : A 10 DSG N : A 9 DPR C :(H bumps) USER MOD NoAdj-H: A 13 DVA H2 : A 13 DVA N : A 12 TYR C :(H bumps) USER MOD NoAdj-H: A 14 DPR H : A 14 DPR N : A 13 DVA C :(H bumps) USER MOD Single : A 2 ASN : amide:sc= -0.0209 X(o=-0.021,f=-0.056) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -120:sc= 0 (180deg=-0.00515) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DCY A 1 28.996 21.787 7.067 1.00 0.00 N HETATM 2 CA DCY A 1 30.034 21.035 7.732 1.00 0.00 C HETATM 3 C DCY A 1 30.080 21.324 9.230 1.00 0.00 C HETATM 4 O DCY A 1 29.080 21.232 9.926 1.00 0.00 O HETATM 5 CB DCY A 1 29.805 19.580 7.332 1.00 0.00 C HETATM 6 SG DCY A 1 30.408 19.004 5.724 1.00 0.00 S HETATM 0 HB3 DCY A 1 30.261 18.953 8.098 1.00 0.00 H new HETATM 0 HB2 DCY A 1 28.731 19.395 7.366 1.00 0.00 H new HETATM 0 HA DCY A 1 31.038 21.326 7.422 1.00 0.00 H new ATOM 11 N ASN A 2 31.272 21.759 9.647 1.00 0.00 N ATOM 12 CA ASN A 2 31.862 21.693 10.973 1.00 0.00 C ATOM 13 C ASN A 2 32.491 23.028 11.319 1.00 0.00 C ATOM 14 O ASN A 2 33.280 23.125 12.258 1.00 0.00 O ATOM 15 CB ASN A 2 32.818 20.507 11.065 1.00 0.00 C ATOM 16 CG ASN A 2 32.169 19.178 10.722 1.00 0.00 C ATOM 17 OD1 ASN A 2 31.154 18.915 11.369 1.00 0.00 O ATOM 18 ND2 ASN A 2 32.481 18.498 9.622 1.00 0.00 N ATOM 0 H ASN A 2 31.908 22.212 8.990 1.00 0.00 H new ATOM 0 HA ASN A 2 31.095 21.513 11.726 1.00 0.00 H new ATOM 0 HB2 ASN A 2 33.659 20.676 10.393 1.00 0.00 H new ATOM 0 HB3 ASN A 2 33.223 20.454 12.076 1.00 0.00 H new ATOM 0 HD21 ASN A 2 31.875 17.743 9.300 1.00 0.00 H new ATOM 0 HD22 ASN A 2 33.326 18.731 9.101 1.00 0.00 H new HETATM 25 N DVA A 3 32.231 24.147 10.624 1.00 0.00 N HETATM 26 CA DVA A 3 32.688 25.476 10.944 1.00 0.00 C HETATM 27 CB DVA A 3 31.536 26.425 11.274 1.00 0.00 C HETATM 28 CG1 DVA A 3 30.395 26.364 10.260 1.00 0.00 C HETATM 29 CG2 DVA A 3 30.994 26.106 12.665 1.00 0.00 C HETATM 30 C DVA A 3 33.420 26.105 9.771 1.00 0.00 C HETATM 31 O DVA A 3 33.247 25.588 8.674 1.00 0.00 O HETATM 0 HG23 DVA A 3 30.634 25.077 12.688 1.00 0.00 H new HETATM 0 HG22 DVA A 3 31.788 26.229 13.402 1.00 0.00 H new HETATM 0 HG21 DVA A 3 30.173 26.783 12.900 1.00 0.00 H new HETATM 0 HG13 DVA A 3 30.771 26.634 9.273 1.00 0.00 H new HETATM 0 HG12 DVA A 3 29.989 25.353 10.229 1.00 0.00 H new HETATM 0 HG11 DVA A 3 29.610 27.061 10.553 1.00 0.00 H new HETATM 0 HB DVA A 3 31.941 27.436 11.237 1.00 0.00 H new HETATM 0 HA DVA A 3 33.341 25.351 11.808 1.00 0.00 H new HETATM 41 N DPR A 4 34.256 27.128 10.005 1.00 0.00 N HETATM 42 CA DPR A 4 34.912 27.748 8.875 1.00 0.00 C HETATM 43 CB DPR A 4 35.779 28.836 9.502 1.00 0.00 C HETATM 44 CG DPR A 4 36.149 28.247 10.858 1.00 0.00 C HETATM 45 CD DPR A 4 34.865 27.534 11.255 1.00 0.00 C HETATM 46 C DPR A 4 34.087 28.269 7.701 1.00 0.00 C HETATM 47 O DPR A 4 32.991 28.794 7.857 1.00 0.00 O HETATM 0 HG3 DPR A 4 36.992 27.560 10.788 1.00 0.00 H new HETATM 0 HG2 DPR A 4 36.426 29.019 11.576 1.00 0.00 H new HETATM 0 HD3 DPR A 4 34.206 28.194 11.818 1.00 0.00 H new HETATM 0 HD2 DPR A 4 35.073 26.673 11.890 1.00 0.00 H new HETATM 0 HB3 DPR A 4 36.663 29.044 8.899 1.00 0.00 H new HETATM 0 HB2 DPR A 4 35.235 29.775 9.606 1.00 0.00 H new HETATM 0 HA DPR A 4 35.447 26.962 8.343 1.00 0.00 H new ATOM 55 N ASP A 5 34.655 28.249 6.495 1.00 0.00 N ATOM 56 CA ASP A 5 34.268 28.929 5.273 1.00 0.00 C ATOM 57 C ASP A 5 34.636 28.278 3.948 1.00 0.00 C ATOM 58 O ASP A 5 34.788 28.939 2.917 1.00 0.00 O ATOM 59 CB ASP A 5 34.760 30.370 5.291 1.00 0.00 C ATOM 60 CG ASP A 5 36.274 30.472 5.441 1.00 0.00 C ATOM 61 OD1 ASP A 5 36.678 31.596 5.798 1.00 0.00 O ATOM 62 OD2 ASP A 5 37.044 29.509 5.275 1.00 0.00 O ATOM 0 H ASP A 5 35.494 27.689 6.341 1.00 0.00 H new ATOM 0 HA ASP A 5 33.180 28.864 5.295 1.00 0.00 H new ATOM 0 HB2 ASP A 5 34.456 30.865 4.369 1.00 0.00 H new ATOM 0 HB3 ASP A 5 34.281 30.903 6.112 1.00 0.00 H new ATOM 67 N VAL A 6 34.760 26.945 3.934 1.00 0.00 N ATOM 68 CA VAL A 6 34.932 26.191 2.711 1.00 0.00 C ATOM 69 C VAL A 6 33.720 25.355 2.326 1.00 0.00 C ATOM 70 O VAL A 6 32.594 25.574 2.772 1.00 0.00 O ATOM 71 CB VAL A 6 36.260 25.436 2.682 1.00 0.00 C ATOM 72 CG1 VAL A 6 37.495 26.305 2.888 1.00 0.00 C ATOM 73 CG2 VAL A 6 36.346 24.351 3.748 1.00 0.00 C ATOM 0 H VAL A 6 34.742 26.370 4.776 1.00 0.00 H new ATOM 0 HA VAL A 6 34.997 26.924 1.907 1.00 0.00 H new ATOM 0 HB VAL A 6 36.263 25.020 1.674 1.00 0.00 H new ATOM 0 HG11 VAL A 6 38.389 25.682 2.851 1.00 0.00 H new ATOM 0 HG12 VAL A 6 37.545 27.058 2.102 1.00 0.00 H new ATOM 0 HG13 VAL A 6 37.436 26.797 3.859 1.00 0.00 H new ATOM 0 HG21 VAL A 6 37.311 23.849 3.679 1.00 0.00 H new ATOM 0 HG22 VAL A 6 36.241 24.802 4.735 1.00 0.00 H new ATOM 0 HG23 VAL A 6 35.547 23.625 3.594 1.00 0.00 H new ATOM 83 N TYR A 7 33.992 24.442 1.391 1.00 0.00 N ATOM 84 CA TYR A 7 33.033 23.458 0.941 1.00 0.00 C ATOM 85 C TYR A 7 32.462 22.550 2.032 1.00 0.00 C ATOM 86 O TYR A 7 33.247 22.159 2.878 1.00 0.00 O ATOM 87 CB TYR A 7 33.588 22.598 -0.199 1.00 0.00 C ATOM 88 CG TYR A 7 35.015 22.107 -0.147 1.00 0.00 C ATOM 89 CD1 TYR A 7 36.017 22.721 -0.912 1.00 0.00 C ATOM 90 CD2 TYR A 7 35.353 21.143 0.811 1.00 0.00 C ATOM 91 CE1 TYR A 7 37.338 22.343 -0.666 1.00 0.00 C ATOM 92 CE2 TYR A 7 36.685 20.745 1.013 1.00 0.00 C ATOM 93 CZ TYR A 7 37.709 21.368 0.282 1.00 0.00 C ATOM 94 OH TYR A 7 38.999 21.163 0.667 1.00 0.00 O ATOM 0 H TYR A 7 34.897 24.373 0.926 1.00 0.00 H new ATOM 0 HA TYR A 7 32.200 24.063 0.583 1.00 0.00 H new ATOM 0 HB2 TYR A 7 32.946 21.721 -0.286 1.00 0.00 H new ATOM 0 HB3 TYR A 7 33.475 23.169 -1.121 1.00 0.00 H new ATOM 0 HD1 TYR A 7 35.776 23.459 -1.663 1.00 0.00 H new ATOM 0 HD2 TYR A 7 34.572 20.696 1.408 1.00 0.00 H new ATOM 0 HE1 TYR A 7 38.120 22.825 -1.234 1.00 0.00 H new ATOM 0 HE2 TYR A 7 36.919 19.967 1.724 1.00 0.00 H new ATOM 0 HH TYR A 7 39.032 20.443 1.331 1.00 0.00 H new ATOM 104 N CYS A 8 31.226 22.094 1.839 1.00 0.00 N ATOM 105 CA CYS A 8 30.736 20.875 2.450 1.00 0.00 C ATOM 106 C CYS A 8 29.868 20.138 1.437 1.00 0.00 C ATOM 107 O CYS A 8 28.808 20.695 1.148 1.00 0.00 O ATOM 108 CB CYS A 8 29.946 21.207 3.709 1.00 0.00 C ATOM 109 SG CYS A 8 29.061 19.799 4.427 1.00 0.00 S ATOM 0 H CYS A 8 30.539 22.566 1.251 1.00 0.00 H new ATOM 0 HA CYS A 8 31.570 20.235 2.739 1.00 0.00 H new ATOM 0 HB2 CYS A 8 30.629 21.611 4.456 1.00 0.00 H new ATOM 0 HB3 CYS A 8 29.227 21.993 3.476 1.00 0.00 H new HETATM 114 N DPR A 9 30.265 18.953 0.958 1.00 0.00 N HETATM 115 CA DPR A 9 29.512 18.171 0.004 1.00 0.00 C HETATM 116 CB DPR A 9 30.357 17.008 -0.503 1.00 0.00 C HETATM 117 CG DPR A 9 31.325 16.826 0.661 1.00 0.00 C HETATM 118 CD DPR A 9 31.518 18.257 1.143 1.00 0.00 C HETATM 119 C DPR A 9 28.975 18.865 -1.237 1.00 0.00 C HETATM 120 O DPR A 9 27.926 18.530 -1.790 1.00 0.00 O HETATM 0 HG3 DPR A 9 30.910 16.186 1.440 1.00 0.00 H new HETATM 0 HG2 DPR A 9 32.264 16.373 0.343 1.00 0.00 H new HETATM 0 HD3 DPR A 9 32.314 18.746 0.582 1.00 0.00 H new HETATM 0 HD2 DPR A 9 31.813 18.271 2.192 1.00 0.00 H new HETATM 0 HB3 DPR A 9 29.761 16.114 -0.688 1.00 0.00 H new HETATM 0 HB2 DPR A 9 30.871 17.246 -1.434 1.00 0.00 H new HETATM 0 HA DPR A 9 28.641 17.888 0.594 1.00 0.00 H new HETATM 128 N DSG A 10 29.652 19.868 -1.818 1.00 0.00 N HETATM 129 CA DSG A 10 29.419 20.572 -3.060 1.00 0.00 C HETATM 130 C DSG A 10 29.098 22.045 -2.886 1.00 0.00 C HETATM 131 O DSG A 10 29.475 22.896 -3.681 1.00 0.00 O HETATM 132 CB DSG A 10 30.642 20.311 -3.936 1.00 0.00 C HETATM 133 CG DSG A 10 31.998 20.817 -3.445 1.00 0.00 C HETATM 134 OD1 DSG A 10 32.388 20.376 -2.365 1.00 0.00 O HETATM 135 ND2 DSG A 10 32.697 21.668 -4.198 1.00 0.00 N HETATM 0 HD22 DSG A 10 33.603 22.009 -3.875 1.00 0.00 H new HETATM 0 HD21 DSG A 10 32.326 21.978 -5.096 1.00 0.00 H new HETATM 0 HB3 DSG A 10 30.722 19.234 -4.086 1.00 0.00 H new HETATM 0 HB2 DSG A 10 30.454 20.756 -4.913 1.00 0.00 H new HETATM 0 HA DSG A 10 28.516 20.195 -3.541 1.00 0.00 H new ATOM 142 N LYS A 11 28.303 22.271 -1.838 1.00 0.00 N ATOM 143 CA LYS A 11 27.802 23.553 -1.394 1.00 0.00 C ATOM 144 C LYS A 11 28.843 24.212 -0.508 1.00 0.00 C ATOM 145 O LYS A 11 29.610 23.472 0.122 1.00 0.00 O ATOM 146 CB LYS A 11 26.529 23.434 -0.559 1.00 0.00 C ATOM 147 CG LYS A 11 25.364 23.038 -1.460 1.00 0.00 C ATOM 148 CD LYS A 11 24.108 22.961 -0.595 1.00 0.00 C ATOM 149 CE LYS A 11 22.942 22.336 -1.358 1.00 0.00 C ATOM 150 NZ LYS A 11 21.940 22.267 -0.279 1.00 0.00 N ATOM 0 H LYS A 11 27.977 21.508 -1.245 1.00 0.00 H new ATOM 0 HA LYS A 11 27.585 24.131 -2.292 1.00 0.00 H new ATOM 0 HB2 LYS A 11 26.665 22.690 0.226 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.315 24.382 -0.066 1.00 0.00 H new ATOM 0 HG2 LYS A 11 25.233 23.769 -2.258 1.00 0.00 H new ATOM 0 HG3 LYS A 11 25.559 22.077 -1.936 1.00 0.00 H new ATOM 0 HD2 LYS A 11 24.316 22.373 0.299 1.00 0.00 H new ATOM 0 HD3 LYS A 11 23.832 23.962 -0.262 1.00 0.00 H new ATOM 0 HE2 LYS A 11 22.613 22.953 -2.194 1.00 0.00 H new ATOM 0 HE3 LYS A 11 23.187 21.354 -1.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 21.661 21.277 -0.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 22.347 22.650 0.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 21.104 22.825 -0.545 1.00 0.00 H new ATOM 164 N TYR A 12 28.777 25.528 -0.338 1.00 0.00 N ATOM 165 CA TYR A 12 29.643 26.255 0.567 1.00 0.00 C ATOM 166 C TYR A 12 28.923 26.506 1.880 1.00 0.00 C ATOM 167 O TYR A 12 27.738 26.801 1.748 1.00 0.00 O ATOM 168 CB TYR A 12 30.236 27.492 -0.107 1.00 0.00 C ATOM 169 CG TYR A 12 31.643 27.214 -0.572 1.00 0.00 C ATOM 170 CD1 TYR A 12 31.883 26.156 -1.449 1.00 0.00 C ATOM 171 CD2 TYR A 12 32.706 28.034 -0.147 1.00 0.00 C ATOM 172 CE1 TYR A 12 33.186 25.884 -1.874 1.00 0.00 C ATOM 173 CE2 TYR A 12 34.032 27.843 -0.548 1.00 0.00 C ATOM 174 CZ TYR A 12 34.200 26.701 -1.347 1.00 0.00 C ATOM 175 OH TYR A 12 35.464 26.386 -1.761 1.00 0.00 O ATOM 0 H TYR A 12 28.111 26.122 -0.833 1.00 0.00 H new ATOM 0 HA TYR A 12 30.515 25.653 0.823 1.00 0.00 H new ATOM 0 HB2 TYR A 12 29.617 27.784 -0.955 1.00 0.00 H new ATOM 0 HB3 TYR A 12 30.236 28.329 0.591 1.00 0.00 H new ATOM 0 HD1 TYR A 12 31.062 25.548 -1.799 1.00 0.00 H new ATOM 0 HD2 TYR A 12 32.486 28.852 0.523 1.00 0.00 H new ATOM 0 HE1 TYR A 12 33.402 25.088 -2.571 1.00 0.00 H new ATOM 0 HE2 TYR A 12 34.841 28.504 -0.272 1.00 0.00 H new ATOM 0 HH TYR A 12 36.106 27.002 -1.350 1.00 0.00 H new HETATM 185 N DVA A 13 29.645 26.461 3.003 1.00 0.00 N HETATM 186 CA DVA A 13 28.962 26.553 4.273 1.00 0.00 C HETATM 187 CB DVA A 13 29.664 27.521 5.220 1.00 0.00 C HETATM 188 CG1 DVA A 13 30.967 26.886 5.692 1.00 0.00 C HETATM 189 CG2 DVA A 13 29.938 28.902 4.620 1.00 0.00 C HETATM 190 C DVA A 13 28.807 25.131 4.808 1.00 0.00 C HETATM 191 O DVA A 13 29.576 24.274 4.391 1.00 0.00 O HETATM 0 HG23 DVA A 13 30.575 28.797 3.742 1.00 0.00 H new HETATM 0 HG22 DVA A 13 28.995 29.367 4.331 1.00 0.00 H new HETATM 0 HG21 DVA A 13 30.439 29.527 5.359 1.00 0.00 H new HETATM 0 HG13 DVA A 13 30.750 25.953 6.212 1.00 0.00 H new HETATM 0 HG12 DVA A 13 31.605 26.682 4.832 1.00 0.00 H new HETATM 0 HG11 DVA A 13 31.479 27.568 6.370 1.00 0.00 H new HETATM 0 HB DVA A 13 28.984 27.697 6.054 1.00 0.00 H new HETATM 0 HA DVA A 13 27.967 26.984 4.163 1.00 0.00 H new HETATM 0 H DVA A 13 30.489 27.009 2.837 1.00 0.00 H new HETATM 201 N DPR A 14 27.891 24.898 5.746 1.00 0.00 N HETATM 202 CA DPR A 14 27.556 23.610 6.301 1.00 0.00 C HETATM 203 CB DPR A 14 26.326 23.809 7.181 1.00 0.00 C HETATM 204 CG DPR A 14 25.798 25.192 6.830 1.00 0.00 C HETATM 205 CD DPR A 14 27.055 25.922 6.352 1.00 0.00 C HETATM 206 C DPR A 14 28.711 23.087 7.159 1.00 0.00 C HETATM 207 O DPR A 14 29.345 23.861 7.864 1.00 0.00 O HETATM 0 HG3 DPR A 14 25.035 25.149 6.053 1.00 0.00 H new HETATM 0 HG2 DPR A 14 25.347 25.684 7.692 1.00 0.00 H new HETATM 0 HD3 DPR A 14 27.568 26.406 7.183 1.00 0.00 H new HETATM 0 HD2 DPR A 14 26.806 26.702 5.633 1.00 0.00 H new HETATM 0 HB3 DPR A 14 25.576 23.042 6.988 1.00 0.00 H new HETATM 0 HB2 DPR A 14 26.584 23.744 8.238 1.00 0.00 H new HETATM 0 HA DPR A 14 27.365 22.889 5.506 1.00 0.00 H new TER 215 DPR A 14