USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, 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 13 DVA H : 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 29.468 21.470 7.149 1.00 0.00 N HETATM 2 CA DCY A 1 30.679 20.926 7.730 1.00 0.00 C HETATM 3 C DCY A 1 30.690 21.213 9.227 1.00 0.00 C HETATM 4 O DCY A 1 29.668 21.200 9.904 1.00 0.00 O HETATM 5 CB DCY A 1 30.773 19.439 7.402 1.00 0.00 C HETATM 6 SG DCY A 1 31.186 18.993 5.706 1.00 0.00 S HETATM 0 HB3 DCY A 1 31.520 18.995 8.059 1.00 0.00 H new HETATM 0 HB2 DCY A 1 29.817 18.978 7.649 1.00 0.00 H new HETATM 0 HA DCY A 1 31.564 21.401 7.307 1.00 0.00 H new ATOM 11 N ASN A 2 31.865 21.454 9.804 1.00 0.00 N ATOM 12 CA ASN A 2 32.033 21.704 11.222 1.00 0.00 C ATOM 13 C ASN A 2 32.064 23.183 11.598 1.00 0.00 C ATOM 14 O ASN A 2 32.407 23.442 12.748 1.00 0.00 O ATOM 15 CB ASN A 2 33.225 20.894 11.716 1.00 0.00 C ATOM 16 CG ASN A 2 32.961 19.416 11.457 1.00 0.00 C ATOM 17 OD1 ASN A 2 32.273 18.816 12.278 1.00 0.00 O ATOM 18 ND2 ASN A 2 33.394 18.777 10.365 1.00 0.00 N ATOM 0 H ASN A 2 32.741 21.480 9.283 1.00 0.00 H new ATOM 0 HA ASN A 2 31.143 21.361 11.750 1.00 0.00 H new ATOM 0 HB2 ASN A 2 34.133 21.210 11.203 1.00 0.00 H new ATOM 0 HB3 ASN A 2 33.383 21.067 12.780 1.00 0.00 H new ATOM 0 HD21 ASN A 2 33.152 17.797 10.218 1.00 0.00 H new ATOM 0 HD22 ASN A 2 33.966 19.270 9.679 1.00 0.00 H new HETATM 25 N DVA A 3 31.753 24.057 10.643 1.00 0.00 N HETATM 26 CA DVA A 3 32.082 25.466 10.767 1.00 0.00 C HETATM 27 CB DVA A 3 30.845 26.361 10.785 1.00 0.00 C HETATM 28 CG1 DVA A 3 30.088 26.293 9.460 1.00 0.00 C HETATM 29 CG2 DVA A 3 30.050 26.053 12.042 1.00 0.00 C HETATM 30 C DVA A 3 33.101 25.874 9.721 1.00 0.00 C HETATM 31 O DVA A 3 33.030 25.255 8.657 1.00 0.00 O HETATM 0 HG23 DVA A 3 29.752 25.005 12.036 1.00 0.00 H new HETATM 0 HG22 DVA A 3 30.666 26.250 12.919 1.00 0.00 H new HETATM 0 HG21 DVA A 3 29.161 26.683 12.074 1.00 0.00 H new HETATM 0 HG13 DVA A 3 30.740 26.622 8.651 1.00 0.00 H new HETATM 0 HG12 DVA A 3 29.769 25.267 9.275 1.00 0.00 H new HETATM 0 HG11 DVA A 3 29.213 26.942 9.507 1.00 0.00 H new HETATM 0 HB DVA A 3 31.109 27.416 10.850 1.00 0.00 H new HETATM 0 HA DVA A 3 32.547 25.613 11.742 1.00 0.00 H new HETATM 41 N DPR A 4 33.950 26.891 9.877 1.00 0.00 N HETATM 42 CA DPR A 4 34.838 27.347 8.820 1.00 0.00 C HETATM 43 CB DPR A 4 35.870 28.171 9.579 1.00 0.00 C HETATM 44 CG DPR A 4 35.174 28.679 10.833 1.00 0.00 C HETATM 45 CD DPR A 4 34.099 27.630 11.112 1.00 0.00 C HETATM 46 C DPR A 4 34.074 28.190 7.801 1.00 0.00 C HETATM 47 O DPR A 4 33.050 28.802 8.087 1.00 0.00 O HETATM 0 HG3 DPR A 4 35.870 28.768 11.667 1.00 0.00 H new HETATM 0 HG2 DPR A 4 34.737 29.665 10.675 1.00 0.00 H new HETATM 0 HD3 DPR A 4 33.160 28.099 11.404 1.00 0.00 H new HETATM 0 HD2 DPR A 4 34.395 26.973 11.929 1.00 0.00 H new HETATM 0 HB3 DPR A 4 36.739 27.565 9.835 1.00 0.00 H new HETATM 0 HB2 DPR A 4 36.229 29.001 8.970 1.00 0.00 H new HETATM 0 HA DPR A 4 35.287 26.540 8.242 1.00 0.00 H new ATOM 55 N ASP A 5 34.639 28.370 6.607 1.00 0.00 N ATOM 56 CA ASP A 5 34.298 29.231 5.501 1.00 0.00 C ATOM 57 C ASP A 5 34.304 28.516 4.168 1.00 0.00 C ATOM 58 O ASP A 5 33.938 29.145 3.174 1.00 0.00 O ATOM 59 CB ASP A 5 35.183 30.483 5.482 1.00 0.00 C ATOM 60 CG ASP A 5 36.650 30.184 5.240 1.00 0.00 C ATOM 61 OD1 ASP A 5 37.189 29.057 5.297 1.00 0.00 O ATOM 62 OD2 ASP A 5 37.333 31.228 5.184 1.00 0.00 O ATOM 0 H ASP A 5 35.470 27.827 6.372 1.00 0.00 H new ATOM 0 HA ASP A 5 33.268 29.550 5.661 1.00 0.00 H new ATOM 0 HB2 ASP A 5 34.825 31.159 4.705 1.00 0.00 H new ATOM 0 HB3 ASP A 5 35.079 31.006 6.433 1.00 0.00 H new ATOM 67 N VAL A 6 34.564 27.208 4.179 1.00 0.00 N ATOM 68 CA VAL A 6 34.737 26.408 2.984 1.00 0.00 C ATOM 69 C VAL A 6 33.506 25.656 2.508 1.00 0.00 C ATOM 70 O VAL A 6 32.354 25.953 2.843 1.00 0.00 O ATOM 71 CB VAL A 6 35.890 25.403 3.101 1.00 0.00 C ATOM 72 CG1 VAL A 6 37.217 26.142 2.958 1.00 0.00 C ATOM 73 CG2 VAL A 6 35.712 24.440 4.266 1.00 0.00 C ATOM 0 H VAL A 6 34.661 26.672 5.041 1.00 0.00 H new ATOM 0 HA VAL A 6 34.964 27.168 2.236 1.00 0.00 H new ATOM 0 HB VAL A 6 35.888 24.697 2.271 1.00 0.00 H new ATOM 0 HG11 VAL A 6 38.040 25.432 3.041 1.00 0.00 H new ATOM 0 HG12 VAL A 6 37.257 26.633 1.985 1.00 0.00 H new ATOM 0 HG13 VAL A 6 37.303 26.890 3.746 1.00 0.00 H new ATOM 0 HG21 VAL A 6 36.556 23.752 4.301 1.00 0.00 H new ATOM 0 HG22 VAL A 6 35.663 25.002 5.199 1.00 0.00 H new ATOM 0 HG23 VAL A 6 34.789 23.876 4.134 1.00 0.00 H new ATOM 83 N TYR A 7 33.630 24.719 1.577 1.00 0.00 N ATOM 84 CA TYR A 7 32.640 23.805 1.028 1.00 0.00 C ATOM 85 C TYR A 7 32.585 22.497 1.804 1.00 0.00 C ATOM 86 O TYR A 7 33.511 21.873 2.313 1.00 0.00 O ATOM 87 CB TYR A 7 32.946 23.508 -0.434 1.00 0.00 C ATOM 88 CG TYR A 7 34.410 23.250 -0.696 1.00 0.00 C ATOM 89 CD1 TYR A 7 35.248 24.368 -0.821 1.00 0.00 C ATOM 90 CD2 TYR A 7 34.924 21.975 -0.942 1.00 0.00 C ATOM 91 CE1 TYR A 7 36.628 24.274 -1.046 1.00 0.00 C ATOM 92 CE2 TYR A 7 36.283 21.845 -1.233 1.00 0.00 C ATOM 93 CZ TYR A 7 37.136 22.966 -1.194 1.00 0.00 C ATOM 94 OH TYR A 7 38.449 22.769 -1.504 1.00 0.00 O ATOM 0 H TYR A 7 34.537 24.565 1.137 1.00 0.00 H new ATOM 0 HA TYR A 7 31.670 24.294 1.112 1.00 0.00 H new ATOM 0 HB2 TYR A 7 32.369 22.639 -0.750 1.00 0.00 H new ATOM 0 HB3 TYR A 7 32.617 24.349 -1.045 1.00 0.00 H new ATOM 0 HD1 TYR A 7 34.807 25.351 -0.740 1.00 0.00 H new ATOM 0 HD2 TYR A 7 34.283 21.107 -0.908 1.00 0.00 H new ATOM 0 HE1 TYR A 7 37.262 25.147 -1.102 1.00 0.00 H new ATOM 0 HE2 TYR A 7 36.685 20.876 -1.490 1.00 0.00 H new ATOM 0 HH TYR A 7 38.630 21.808 -1.567 1.00 0.00 H new ATOM 104 N CYS A 8 31.328 22.057 1.897 1.00 0.00 N ATOM 105 CA CYS A 8 30.916 20.770 2.417 1.00 0.00 C ATOM 106 C CYS A 8 29.806 20.298 1.489 1.00 0.00 C ATOM 107 O CYS A 8 28.895 21.046 1.140 1.00 0.00 O ATOM 108 CB CYS A 8 30.312 21.008 3.793 1.00 0.00 C ATOM 109 SG CYS A 8 29.615 19.490 4.499 1.00 0.00 S ATOM 0 H CYS A 8 30.537 22.625 1.594 1.00 0.00 H new ATOM 0 HA CYS A 8 31.736 20.054 2.480 1.00 0.00 H new ATOM 0 HB2 CYS A 8 31.077 21.401 4.462 1.00 0.00 H new ATOM 0 HB3 CYS A 8 29.532 21.766 3.721 1.00 0.00 H new HETATM 114 N DPR A 9 29.774 19.021 1.077 1.00 0.00 N HETATM 115 CA DPR A 9 28.578 18.503 0.440 1.00 0.00 C HETATM 116 CB DPR A 9 28.780 17.006 0.216 1.00 0.00 C HETATM 117 CG DPR A 9 30.286 16.839 0.412 1.00 0.00 C HETATM 118 CD DPR A 9 30.742 17.973 1.319 1.00 0.00 C HETATM 119 C DPR A 9 28.222 19.202 -0.870 1.00 0.00 C HETATM 120 O DPR A 9 27.071 19.551 -1.143 1.00 0.00 O HETATM 0 HG3 DPR A 9 30.512 15.871 0.860 1.00 0.00 H new HETATM 0 HG2 DPR A 9 30.807 16.877 -0.545 1.00 0.00 H new HETATM 0 HD3 DPR A 9 31.753 18.299 1.075 1.00 0.00 H new HETATM 0 HD2 DPR A 9 30.749 17.669 2.366 1.00 0.00 H new HETATM 0 HB3 DPR A 9 28.210 16.409 0.928 1.00 0.00 H new HETATM 0 HB2 DPR A 9 28.465 16.699 -0.781 1.00 0.00 H new HETATM 0 HA DPR A 9 27.733 18.696 1.101 1.00 0.00 H new HETATM 128 N DSG A 10 29.248 19.560 -1.641 1.00 0.00 N HETATM 129 CA DSG A 10 29.203 20.111 -2.977 1.00 0.00 C HETATM 130 C DSG A 10 28.856 21.597 -3.029 1.00 0.00 C HETATM 131 O DSG A 10 28.727 22.085 -4.145 1.00 0.00 O HETATM 132 CB DSG A 10 30.541 19.754 -3.610 1.00 0.00 C HETATM 133 CG DSG A 10 31.630 20.483 -2.830 1.00 0.00 C HETATM 134 OD1 DSG A 10 31.870 20.237 -1.644 1.00 0.00 O HETATM 135 ND2 DSG A 10 32.419 21.332 -3.489 1.00 0.00 N HETATM 0 HD22 DSG A 10 33.156 21.833 -2.993 1.00 0.00 H new HETATM 0 HD21 DSG A 10 32.286 21.480 -4.489 1.00 0.00 H new HETATM 0 HB3 DSG A 10 30.704 18.677 -3.579 1.00 0.00 H new HETATM 0 HB2 DSG A 10 30.559 20.049 -4.659 1.00 0.00 H new HETATM 0 HA DSG A 10 28.381 19.680 -3.548 1.00 0.00 H new ATOM 142 N LYS A 11 28.709 22.216 -1.861 1.00 0.00 N ATOM 143 CA LYS A 11 28.338 23.603 -1.640 1.00 0.00 C ATOM 144 C LYS A 11 29.208 24.369 -0.656 1.00 0.00 C ATOM 145 O LYS A 11 29.731 23.685 0.230 1.00 0.00 O ATOM 146 CB LYS A 11 26.832 23.623 -1.373 1.00 0.00 C ATOM 147 CG LYS A 11 26.023 23.546 -2.665 1.00 0.00 C ATOM 148 CD LYS A 11 24.553 23.194 -2.437 1.00 0.00 C ATOM 149 CE LYS A 11 23.587 23.700 -3.504 1.00 0.00 C ATOM 150 NZ LYS A 11 22.896 24.952 -3.154 1.00 0.00 N ATOM 0 H LYS A 11 28.858 21.721 -0.982 1.00 0.00 H new ATOM 0 HA LYS A 11 28.548 24.188 -2.535 1.00 0.00 H new ATOM 0 HB2 LYS A 11 26.567 22.785 -0.728 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.571 24.534 -0.835 1.00 0.00 H new ATOM 0 HG2 LYS A 11 26.084 24.504 -3.182 1.00 0.00 H new ATOM 0 HG3 LYS A 11 26.470 22.800 -3.322 1.00 0.00 H new ATOM 0 HD2 LYS A 11 24.462 22.110 -2.373 1.00 0.00 H new ATOM 0 HD3 LYS A 11 24.246 23.597 -1.472 1.00 0.00 H new ATOM 0 HE2 LYS A 11 24.137 23.850 -4.433 1.00 0.00 H new ATOM 0 HE3 LYS A 11 22.841 22.929 -3.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 22.260 25.226 -3.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 22.342 24.811 -2.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 23.597 25.704 -2.999 1.00 0.00 H new ATOM 164 N TYR A 12 29.177 25.695 -0.699 1.00 0.00 N ATOM 165 CA TYR A 12 29.846 26.533 0.272 1.00 0.00 C ATOM 166 C TYR A 12 29.015 26.789 1.519 1.00 0.00 C ATOM 167 O TYR A 12 27.843 27.124 1.357 1.00 0.00 O ATOM 168 CB TYR A 12 30.342 27.811 -0.407 1.00 0.00 C ATOM 169 CG TYR A 12 31.813 27.856 -0.745 1.00 0.00 C ATOM 170 CD1 TYR A 12 32.372 27.191 -1.846 1.00 0.00 C ATOM 171 CD2 TYR A 12 32.621 28.517 0.191 1.00 0.00 C ATOM 172 CE1 TYR A 12 33.754 27.276 -2.045 1.00 0.00 C ATOM 173 CE2 TYR A 12 33.999 28.623 -0.028 1.00 0.00 C ATOM 174 CZ TYR A 12 34.560 27.988 -1.143 1.00 0.00 C ATOM 175 OH TYR A 12 35.908 27.957 -1.374 1.00 0.00 O ATOM 0 H TYR A 12 28.680 26.219 -1.419 1.00 0.00 H new ATOM 0 HA TYR A 12 30.716 25.994 0.647 1.00 0.00 H new ATOM 0 HB2 TYR A 12 29.774 27.953 -1.326 1.00 0.00 H new ATOM 0 HB3 TYR A 12 30.113 28.656 0.243 1.00 0.00 H new ATOM 0 HD1 TYR A 12 31.750 26.626 -2.525 1.00 0.00 H new ATOM 0 HD2 TYR A 12 32.180 28.944 1.080 1.00 0.00 H new ATOM 0 HE1 TYR A 12 34.204 26.791 -2.898 1.00 0.00 H new ATOM 0 HE2 TYR A 12 34.621 29.186 0.653 1.00 0.00 H new ATOM 0 HH TYR A 12 36.370 28.484 -0.689 1.00 0.00 H new HETATM 185 N DVA A 13 29.578 26.483 2.688 1.00 0.00 N HETATM 186 CA DVA A 13 28.980 26.432 4.005 1.00 0.00 C HETATM 187 CB DVA A 13 29.510 27.520 4.936 1.00 0.00 C HETATM 188 CG1 DVA A 13 30.972 27.498 5.375 1.00 0.00 C HETATM 189 CG2 DVA A 13 29.233 28.946 4.474 1.00 0.00 C HETATM 190 C DVA A 13 29.140 25.038 4.604 1.00 0.00 C HETATM 191 O DVA A 13 29.962 24.244 4.132 1.00 0.00 O HETATM 0 HG23 DVA A 13 29.698 29.110 3.502 1.00 0.00 H new HETATM 0 HG22 DVA A 13 28.157 29.099 4.392 1.00 0.00 H new HETATM 0 HG21 DVA A 13 29.646 29.649 5.197 1.00 0.00 H new HETATM 0 HG13 DVA A 13 31.178 26.570 5.908 1.00 0.00 H new HETATM 0 HG12 DVA A 13 31.616 27.563 4.498 1.00 0.00 H new HETATM 0 HG11 DVA A 13 31.167 28.345 6.032 1.00 0.00 H new HETATM 0 HB DVA A 13 28.916 27.231 5.803 1.00 0.00 H new HETATM 0 HA DVA A 13 27.915 26.636 3.891 1.00 0.00 H new HETATM 201 N DPR A 14 28.289 24.644 5.552 1.00 0.00 N HETATM 202 CA DPR A 14 28.193 23.279 6.019 1.00 0.00 C HETATM 203 CB DPR A 14 26.906 23.206 6.838 1.00 0.00 C HETATM 204 CG DPR A 14 26.044 24.422 6.500 1.00 0.00 C HETATM 205 CD DPR A 14 27.123 25.369 5.991 1.00 0.00 C HETATM 206 C DPR A 14 29.345 22.770 6.875 1.00 0.00 C HETATM 207 O DPR A 14 30.232 23.568 7.181 1.00 0.00 O HETATM 0 HG3 DPR A 14 25.290 24.203 5.744 1.00 0.00 H new HETATM 0 HG2 DPR A 14 25.518 24.816 7.370 1.00 0.00 H new HETATM 0 HD3 DPR A 14 27.401 26.066 6.782 1.00 0.00 H new HETATM 0 HD2 DPR A 14 26.729 25.963 5.166 1.00 0.00 H new HETATM 0 HB3 DPR A 14 26.367 22.286 6.614 1.00 0.00 H new HETATM 0 HB2 DPR A 14 27.136 23.189 7.903 1.00 0.00 H new HETATM 0 HA DPR A 14 28.216 22.639 5.137 1.00 0.00 H new TER 215 DPR A 14