USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=2 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 X(o=0,f=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N DCY A 1 29.284 21.577 7.010 1.00 0.00 N HETATM 2 CA DCY A 1 30.299 20.928 7.812 1.00 0.00 C HETATM 3 C DCY A 1 30.179 21.334 9.275 1.00 0.00 C HETATM 4 O DCY A 1 29.102 21.656 9.774 1.00 0.00 O HETATM 5 CB DCY A 1 30.341 19.411 7.650 1.00 0.00 C HETATM 6 SG DCY A 1 31.043 18.896 6.060 1.00 0.00 S HETATM 0 HB3 DCY A 1 30.930 18.980 8.459 1.00 0.00 H new HETATM 0 HB2 DCY A 1 29.331 19.012 7.743 1.00 0.00 H new HETATM 0 HA DCY A 1 31.256 21.283 7.430 1.00 0.00 H new ATOM 11 N ASN A 2 31.292 21.458 10.005 1.00 0.00 N ATOM 12 CA ASN A 2 31.295 21.770 11.422 1.00 0.00 C ATOM 13 C ASN A 2 31.576 23.226 11.770 1.00 0.00 C ATOM 14 O ASN A 2 31.453 23.596 12.940 1.00 0.00 O ATOM 15 CB ASN A 2 32.105 20.763 12.222 1.00 0.00 C ATOM 16 CG ASN A 2 31.673 19.317 12.027 1.00 0.00 C ATOM 17 OD1 ASN A 2 32.467 18.483 11.597 1.00 0.00 O ATOM 18 ND2 ASN A 2 30.413 18.943 12.252 1.00 0.00 N ATOM 0 H ASN A 2 32.227 21.341 9.614 1.00 0.00 H new ATOM 0 HA ASN A 2 30.260 21.657 11.743 1.00 0.00 H new ATOM 0 HB2 ASN A 2 33.155 20.857 11.945 1.00 0.00 H new ATOM 0 HB3 ASN A 2 32.031 21.013 13.280 1.00 0.00 H new ATOM 0 HD21 ASN A 2 30.126 17.982 12.067 1.00 0.00 H new ATOM 0 HD22 ASN A 2 29.737 19.618 12.609 1.00 0.00 H new HETATM 25 N DVA A 3 31.903 24.101 10.817 1.00 0.00 N HETATM 26 CA DVA A 3 32.417 25.450 10.861 1.00 0.00 C HETATM 27 CB DVA A 3 31.383 26.506 10.485 1.00 0.00 C HETATM 28 CG1 DVA A 3 30.574 26.139 9.241 1.00 0.00 C HETATM 29 CG2 DVA A 3 30.467 26.854 11.654 1.00 0.00 C HETATM 30 C DVA A 3 33.634 25.533 9.939 1.00 0.00 C HETATM 31 O DVA A 3 33.843 24.647 9.123 1.00 0.00 O HETATM 0 HG23 DVA A 3 29.936 25.959 11.979 1.00 0.00 H new HETATM 0 HG22 DVA A 3 31.063 27.242 12.480 1.00 0.00 H new HETATM 0 HG21 DVA A 3 29.747 27.610 11.340 1.00 0.00 H new HETATM 0 HG13 DVA A 3 31.247 26.020 8.392 1.00 0.00 H new HETATM 0 HG12 DVA A 3 30.041 25.204 9.416 1.00 0.00 H new HETATM 0 HG11 DVA A 3 29.856 26.931 9.027 1.00 0.00 H new HETATM 0 HB DVA A 3 31.955 27.399 10.233 1.00 0.00 H new HETATM 0 HA DVA A 3 32.696 25.669 11.892 1.00 0.00 H new HETATM 41 N DPR A 4 34.515 26.521 10.105 1.00 0.00 N HETATM 42 CA DPR A 4 35.673 26.790 9.282 1.00 0.00 C HETATM 43 CB DPR A 4 36.283 28.112 9.731 1.00 0.00 C HETATM 44 CG DPR A 4 35.962 28.081 11.217 1.00 0.00 C HETATM 45 CD DPR A 4 34.553 27.494 11.177 1.00 0.00 C HETATM 46 C DPR A 4 35.408 26.679 7.787 1.00 0.00 C HETATM 47 O DPR A 4 34.296 26.846 7.284 1.00 0.00 O HETATM 0 HG3 DPR A 4 36.657 27.457 11.780 1.00 0.00 H new HETATM 0 HG2 DPR A 4 35.987 29.073 11.669 1.00 0.00 H new HETATM 0 HD3 DPR A 4 33.816 28.279 11.008 1.00 0.00 H new HETATM 0 HD2 DPR A 4 34.306 27.025 12.129 1.00 0.00 H new HETATM 0 HB3 DPR A 4 37.355 28.159 9.540 1.00 0.00 H new HETATM 0 HB2 DPR A 4 35.832 28.968 9.228 1.00 0.00 H new HETATM 0 HA DPR A 4 36.414 26.005 9.434 1.00 0.00 H new ATOM 55 N ASP A 5 36.451 26.343 7.017 1.00 0.00 N ATOM 56 CA ASP A 5 36.405 25.876 5.647 1.00 0.00 C ATOM 57 C ASP A 5 35.708 26.892 4.759 1.00 0.00 C ATOM 58 O ASP A 5 35.690 28.092 5.048 1.00 0.00 O ATOM 59 CB ASP A 5 35.850 24.455 5.658 1.00 0.00 C ATOM 60 CG ASP A 5 36.390 23.586 4.523 1.00 0.00 C ATOM 61 OD1 ASP A 5 37.064 22.580 4.821 1.00 0.00 O ATOM 62 OD2 ASP A 5 36.140 23.876 3.332 1.00 0.00 O ATOM 0 H ASP A 5 37.407 26.398 7.368 1.00 0.00 H new ATOM 0 HA ASP A 5 37.391 25.801 5.188 1.00 0.00 H new ATOM 0 HB2 ASP A 5 36.091 23.986 6.612 1.00 0.00 H new ATOM 0 HB3 ASP A 5 34.763 24.496 5.589 1.00 0.00 H new ATOM 67 N VAL A 6 35.313 26.485 3.547 1.00 0.00 N ATOM 68 CA VAL A 6 34.569 27.224 2.561 1.00 0.00 C ATOM 69 C VAL A 6 33.507 26.384 1.857 1.00 0.00 C ATOM 70 O VAL A 6 32.583 26.971 1.301 1.00 0.00 O ATOM 71 CB VAL A 6 35.434 27.894 1.499 1.00 0.00 C ATOM 72 CG1 VAL A 6 35.779 29.320 1.933 1.00 0.00 C ATOM 73 CG2 VAL A 6 36.764 27.237 1.152 1.00 0.00 C ATOM 0 H VAL A 6 35.533 25.545 3.218 1.00 0.00 H new ATOM 0 HA VAL A 6 34.085 28.003 3.150 1.00 0.00 H new ATOM 0 HB VAL A 6 34.807 27.822 0.611 1.00 0.00 H new ATOM 0 HG11 VAL A 6 36.397 29.793 1.170 1.00 0.00 H new ATOM 0 HG12 VAL A 6 34.861 29.893 2.063 1.00 0.00 H new ATOM 0 HG13 VAL A 6 36.325 29.291 2.876 1.00 0.00 H new ATOM 0 HG21 VAL A 6 37.269 27.822 0.384 1.00 0.00 H new ATOM 0 HG22 VAL A 6 37.390 27.190 2.043 1.00 0.00 H new ATOM 0 HG23 VAL A 6 36.585 26.228 0.781 1.00 0.00 H new ATOM 83 N TYR A 7 33.675 25.065 1.877 1.00 0.00 N ATOM 84 CA TYR A 7 32.736 24.123 1.295 1.00 0.00 C ATOM 85 C TYR A 7 32.584 22.814 2.054 1.00 0.00 C ATOM 86 O TYR A 7 33.522 22.379 2.727 1.00 0.00 O ATOM 87 CB TYR A 7 32.864 23.980 -0.215 1.00 0.00 C ATOM 88 CG TYR A 7 34.234 24.283 -0.765 1.00 0.00 C ATOM 89 CD1 TYR A 7 34.396 25.525 -1.406 1.00 0.00 C ATOM 90 CD2 TYR A 7 35.254 23.339 -0.742 1.00 0.00 C ATOM 91 CE1 TYR A 7 35.486 25.785 -2.244 1.00 0.00 C ATOM 92 CE2 TYR A 7 36.479 23.682 -1.346 1.00 0.00 C ATOM 93 CZ TYR A 7 36.561 24.903 -2.045 1.00 0.00 C ATOM 94 OH TYR A 7 37.741 25.181 -2.675 1.00 0.00 O ATOM 0 H TYR A 7 34.484 24.617 2.307 1.00 0.00 H new ATOM 0 HA TYR A 7 31.764 24.594 1.437 1.00 0.00 H new ATOM 0 HB2 TYR A 7 32.593 22.962 -0.494 1.00 0.00 H new ATOM 0 HB3 TYR A 7 32.142 24.643 -0.691 1.00 0.00 H new ATOM 0 HD1 TYR A 7 33.659 26.298 -1.247 1.00 0.00 H new ATOM 0 HD2 TYR A 7 35.112 22.375 -0.277 1.00 0.00 H new ATOM 0 HE1 TYR A 7 35.499 26.584 -2.971 1.00 0.00 H new ATOM 0 HE2 TYR A 7 37.334 23.026 -1.275 1.00 0.00 H new ATOM 0 HH TYR A 7 38.401 24.492 -2.451 1.00 0.00 H new ATOM 104 N CYS A 8 31.413 22.177 1.957 1.00 0.00 N ATOM 105 CA CYS A 8 31.054 20.884 2.494 1.00 0.00 C ATOM 106 C CYS A 8 30.068 20.230 1.542 1.00 0.00 C ATOM 107 O CYS A 8 29.133 20.953 1.193 1.00 0.00 O ATOM 108 CB CYS A 8 30.444 20.951 3.885 1.00 0.00 C ATOM 109 SG CYS A 8 29.781 19.400 4.547 1.00 0.00 S ATOM 0 H CYS A 8 30.632 22.600 1.455 1.00 0.00 H new ATOM 0 HA CYS A 8 31.971 20.303 2.589 1.00 0.00 H new ATOM 0 HB2 CYS A 8 31.204 21.320 4.574 1.00 0.00 H new ATOM 0 HB3 CYS A 8 29.641 21.688 3.871 1.00 0.00 H new HETATM 114 N DPR A 9 30.260 18.996 1.083 1.00 0.00 N HETATM 115 CA DPR A 9 29.252 18.213 0.397 1.00 0.00 C HETATM 116 CB DPR A 9 29.917 16.895 0.022 1.00 0.00 C HETATM 117 CG DPR A 9 30.953 16.731 1.121 1.00 0.00 C HETATM 118 CD DPR A 9 31.423 18.165 1.350 1.00 0.00 C HETATM 119 C DPR A 9 28.537 18.877 -0.775 1.00 0.00 C HETATM 120 O DPR A 9 27.321 18.811 -0.943 1.00 0.00 O HETATM 0 HG3 DPR A 9 30.522 16.296 2.023 1.00 0.00 H new HETATM 0 HG2 DPR A 9 31.771 16.080 0.813 1.00 0.00 H new HETATM 0 HD3 DPR A 9 32.249 18.419 0.686 1.00 0.00 H new HETATM 0 HD2 DPR A 9 31.780 18.304 2.370 1.00 0.00 H new HETATM 0 HB3 DPR A 9 29.205 16.070 0.008 1.00 0.00 H new HETATM 0 HB2 DPR A 9 30.375 16.937 -0.966 1.00 0.00 H new HETATM 0 HA DPR A 9 28.414 18.074 1.080 1.00 0.00 H new HETATM 128 N DSG A 10 29.393 19.463 -1.622 1.00 0.00 N HETATM 129 CA DSG A 10 29.036 19.989 -2.919 1.00 0.00 C HETATM 130 C DSG A 10 28.382 21.359 -2.848 1.00 0.00 C HETATM 131 O DSG A 10 27.822 21.838 -3.831 1.00 0.00 O HETATM 132 CB DSG A 10 30.318 19.955 -3.741 1.00 0.00 C HETATM 133 CG DSG A 10 31.249 21.135 -3.514 1.00 0.00 C HETATM 134 OD1 DSG A 10 31.850 21.195 -2.445 1.00 0.00 O HETATM 135 ND2 DSG A 10 31.249 22.168 -4.361 1.00 0.00 N HETATM 0 HD22 DSG A 10 31.876 22.957 -4.203 1.00 0.00 H new HETATM 0 HD21 DSG A 10 30.622 22.168 -5.165 1.00 0.00 H new HETATM 0 HB3 DSG A 10 30.856 19.035 -3.512 1.00 0.00 H new HETATM 0 HB2 DSG A 10 30.055 19.915 -4.798 1.00 0.00 H new HETATM 0 HA DSG A 10 28.263 19.385 -3.394 1.00 0.00 H new ATOM 142 N LYS A 11 28.486 22.121 -1.760 1.00 0.00 N ATOM 143 CA LYS A 11 27.906 23.425 -1.528 1.00 0.00 C ATOM 144 C LYS A 11 28.779 24.294 -0.644 1.00 0.00 C ATOM 145 O LYS A 11 29.450 23.783 0.248 1.00 0.00 O ATOM 146 CB LYS A 11 26.442 23.409 -1.075 1.00 0.00 C ATOM 147 CG LYS A 11 25.434 22.774 -2.034 1.00 0.00 C ATOM 148 CD LYS A 11 24.068 23.121 -1.457 1.00 0.00 C ATOM 149 CE LYS A 11 22.990 22.558 -2.373 1.00 0.00 C ATOM 150 NZ LYS A 11 21.632 22.944 -1.955 1.00 0.00 N ATOM 0 H LYS A 11 29.027 21.806 -0.954 1.00 0.00 H new ATOM 0 HA LYS A 11 27.876 23.890 -2.513 1.00 0.00 H new ATOM 0 HB2 LYS A 11 26.386 22.881 -0.123 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.132 24.437 -0.887 1.00 0.00 H new ATOM 0 HG2 LYS A 11 25.548 23.168 -3.044 1.00 0.00 H new ATOM 0 HG3 LYS A 11 25.574 21.695 -2.096 1.00 0.00 H new ATOM 0 HD2 LYS A 11 23.966 22.706 -0.454 1.00 0.00 H new ATOM 0 HD3 LYS A 11 23.960 24.202 -1.367 1.00 0.00 H new ATOM 0 HE2 LYS A 11 23.165 22.906 -3.391 1.00 0.00 H new ATOM 0 HE3 LYS A 11 23.065 21.471 -2.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 20.937 22.535 -2.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 21.451 22.590 -0.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 21.548 23.981 -1.963 1.00 0.00 H new ATOM 164 N TYR A 12 28.860 25.606 -0.894 1.00 0.00 N ATOM 165 CA TYR A 12 29.501 26.546 0.010 1.00 0.00 C ATOM 166 C TYR A 12 28.803 26.526 1.353 1.00 0.00 C ATOM 167 O TYR A 12 27.580 26.676 1.457 1.00 0.00 O ATOM 168 CB TYR A 12 29.624 27.973 -0.521 1.00 0.00 C ATOM 169 CG TYR A 12 30.919 28.237 -1.268 1.00 0.00 C ATOM 170 CD1 TYR A 12 31.166 27.514 -2.442 1.00 0.00 C ATOM 171 CD2 TYR A 12 31.821 29.227 -0.874 1.00 0.00 C ATOM 172 CE1 TYR A 12 32.329 27.725 -3.191 1.00 0.00 C ATOM 173 CE2 TYR A 12 33.035 29.405 -1.539 1.00 0.00 C ATOM 174 CZ TYR A 12 33.275 28.657 -2.700 1.00 0.00 C ATOM 175 OH TYR A 12 34.338 28.985 -3.488 1.00 0.00 O ATOM 0 H TYR A 12 28.479 26.040 -1.735 1.00 0.00 H new ATOM 0 HA TYR A 12 30.530 26.203 0.113 1.00 0.00 H new ATOM 0 HB2 TYR A 12 28.784 28.178 -1.185 1.00 0.00 H new ATOM 0 HB3 TYR A 12 29.548 28.670 0.314 1.00 0.00 H new ATOM 0 HD1 TYR A 12 30.446 26.781 -2.775 1.00 0.00 H new ATOM 0 HD2 TYR A 12 31.575 29.867 -0.039 1.00 0.00 H new ATOM 0 HE1 TYR A 12 32.500 27.193 -4.115 1.00 0.00 H new ATOM 0 HE2 TYR A 12 33.772 30.102 -1.168 1.00 0.00 H new ATOM 0 HH TYR A 12 34.903 29.636 -3.021 1.00 0.00 H new HETATM 185 N DVA A 13 29.610 26.508 2.418 1.00 0.00 N HETATM 186 CA DVA A 13 29.153 26.417 3.795 1.00 0.00 C HETATM 187 CB DVA A 13 30.094 27.252 4.654 1.00 0.00 C HETATM 188 CG1 DVA A 13 31.388 26.518 5.002 1.00 0.00 C HETATM 189 CG2 DVA A 13 30.506 28.590 4.049 1.00 0.00 C HETATM 190 C DVA A 13 29.011 24.953 4.201 1.00 0.00 C HETATM 191 O DVA A 13 29.631 24.070 3.629 1.00 0.00 O HETATM 0 HG23 DVA A 13 31.019 28.419 3.102 1.00 0.00 H new HETATM 0 HG22 DVA A 13 29.619 29.200 3.876 1.00 0.00 H new HETATM 0 HG21 DVA A 13 31.175 29.109 4.735 1.00 0.00 H new HETATM 0 HG13 DVA A 13 31.153 25.608 5.555 1.00 0.00 H new HETATM 0 HG12 DVA A 13 31.917 26.259 4.085 1.00 0.00 H new HETATM 0 HG11 DVA A 13 32.018 27.162 5.615 1.00 0.00 H new HETATM 0 HB DVA A 13 29.489 27.435 5.542 1.00 0.00 H new HETATM 0 HA DVA A 13 28.155 26.832 3.935 1.00 0.00 H new HETATM 0 H DVA A 13 30.433 27.066 2.189 1.00 0.00 H new HETATM 201 N DPR A 14 28.180 24.617 5.196 1.00 0.00 N HETATM 202 CA DPR A 14 28.078 23.282 5.748 1.00 0.00 C HETATM 203 CB DPR A 14 26.817 23.321 6.605 1.00 0.00 C HETATM 204 CG DPR A 14 26.827 24.780 7.051 1.00 0.00 C HETATM 205 CD DPR A 14 27.332 25.585 5.860 1.00 0.00 C HETATM 206 C DPR A 14 29.210 22.872 6.681 1.00 0.00 C HETATM 207 O DPR A 14 30.114 23.622 7.033 1.00 0.00 O HETATM 0 HG3 DPR A 14 25.829 25.104 7.345 1.00 0.00 H new HETATM 0 HG2 DPR A 14 27.475 24.918 7.917 1.00 0.00 H new HETATM 0 HD3 DPR A 14 27.886 26.472 6.169 1.00 0.00 H new HETATM 0 HD2 DPR A 14 26.518 25.925 5.220 1.00 0.00 H new HETATM 0 HB3 DPR A 14 25.922 23.068 6.037 1.00 0.00 H new HETATM 0 HB2 DPR A 14 26.867 22.630 7.447 1.00 0.00 H new HETATM 0 HA DPR A 14 28.092 22.574 4.920 1.00 0.00 H new TER 215 DPR A 14