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 29.275 21.634 6.897 1.00 0.00 N HETATM 2 CA DCY A 1 30.213 21.016 7.816 1.00 0.00 C HETATM 3 C DCY A 1 30.085 21.363 9.293 1.00 0.00 C HETATM 4 O DCY A 1 28.969 21.548 9.761 1.00 0.00 O HETATM 5 CB DCY A 1 30.063 19.520 7.549 1.00 0.00 C HETATM 6 SG DCY A 1 30.992 18.846 6.153 1.00 0.00 S HETATM 0 HB3 DCY A 1 30.363 18.982 8.448 1.00 0.00 H new HETATM 0 HB2 DCY A 1 29.006 19.308 7.388 1.00 0.00 H new HETATM 0 HA DCY A 1 31.211 21.409 7.621 1.00 0.00 H new ATOM 11 N ASN A 2 31.204 21.399 10.022 1.00 0.00 N ATOM 12 CA ASN A 2 31.473 21.652 11.427 1.00 0.00 C ATOM 13 C ASN A 2 31.707 23.145 11.660 1.00 0.00 C ATOM 14 O ASN A 2 31.833 23.511 12.825 1.00 0.00 O ATOM 15 CB ASN A 2 32.539 20.724 11.991 1.00 0.00 C ATOM 16 CG ASN A 2 32.243 19.281 11.607 1.00 0.00 C ATOM 17 OD1 ASN A 2 31.413 18.570 12.161 1.00 0.00 O ATOM 18 ND2 ASN A 2 33.040 18.708 10.699 1.00 0.00 N ATOM 0 H ASN A 2 32.088 21.218 9.546 1.00 0.00 H new ATOM 0 HA ASN A 2 30.590 21.398 12.014 1.00 0.00 H new ATOM 0 HB2 ASN A 2 33.519 21.014 11.613 1.00 0.00 H new ATOM 0 HB3 ASN A 2 32.575 20.818 13.076 1.00 0.00 H new ATOM 0 HD21 ASN A 2 32.944 17.714 10.490 1.00 0.00 H new ATOM 0 HD22 ASN A 2 33.744 19.265 10.215 1.00 0.00 H new HETATM 25 N DVA A 3 31.786 24.042 10.665 1.00 0.00 N HETATM 26 CA DVA A 3 32.239 25.407 10.756 1.00 0.00 C HETATM 27 CB DVA A 3 31.205 26.447 10.358 1.00 0.00 C HETATM 28 CG1 DVA A 3 30.637 26.083 8.980 1.00 0.00 C HETATM 29 CG2 DVA A 3 30.141 26.507 11.444 1.00 0.00 C HETATM 30 C DVA A 3 33.576 25.462 10.018 1.00 0.00 C HETATM 31 O DVA A 3 33.826 24.571 9.208 1.00 0.00 O HETATM 0 HG23 DVA A 3 29.668 25.530 11.544 1.00 0.00 H new HETATM 0 HG22 DVA A 3 30.603 26.785 12.391 1.00 0.00 H new HETATM 0 HG21 DVA A 3 29.389 27.249 11.176 1.00 0.00 H new HETATM 0 HG13 DVA A 3 31.443 26.067 8.247 1.00 0.00 H new HETATM 0 HG12 DVA A 3 30.170 25.099 9.027 1.00 0.00 H new HETATM 0 HG11 DVA A 3 29.894 26.824 8.686 1.00 0.00 H new HETATM 0 HB DVA A 3 31.643 27.441 10.271 1.00 0.00 H new HETATM 0 HA DVA A 3 32.393 25.699 11.795 1.00 0.00 H new HETATM 41 N DPR A 4 34.440 26.466 10.126 1.00 0.00 N HETATM 42 CA DPR A 4 35.578 26.676 9.251 1.00 0.00 C HETATM 43 CB DPR A 4 36.194 28.019 9.625 1.00 0.00 C HETATM 44 CG DPR A 4 35.726 28.208 11.062 1.00 0.00 C HETATM 45 CD DPR A 4 34.378 27.494 11.142 1.00 0.00 C HETATM 46 C DPR A 4 35.269 26.665 7.757 1.00 0.00 C HETATM 47 O DPR A 4 34.152 26.914 7.306 1.00 0.00 O HETATM 0 HG3 DPR A 4 36.439 27.782 11.768 1.00 0.00 H new HETATM 0 HG2 DPR A 4 35.627 29.265 11.308 1.00 0.00 H new HETATM 0 HD3 DPR A 4 33.554 28.183 10.957 1.00 0.00 H new HETATM 0 HD2 DPR A 4 34.217 27.063 12.130 1.00 0.00 H new HETATM 0 HB3 DPR A 4 37.281 28.001 9.551 1.00 0.00 H new HETATM 0 HB2 DPR A 4 35.844 28.821 8.975 1.00 0.00 H new HETATM 0 HA DPR A 4 36.252 25.833 9.402 1.00 0.00 H new ATOM 55 N ASP A 5 36.280 26.283 6.977 1.00 0.00 N ATOM 56 CA ASP A 5 36.226 25.888 5.589 1.00 0.00 C ATOM 57 C ASP A 5 35.573 26.936 4.690 1.00 0.00 C ATOM 58 O ASP A 5 35.362 28.090 5.050 1.00 0.00 O ATOM 59 CB ASP A 5 35.708 24.459 5.432 1.00 0.00 C ATOM 60 CG ASP A 5 36.551 23.643 4.471 1.00 0.00 C ATOM 61 OD1 ASP A 5 37.584 23.099 4.922 1.00 0.00 O ATOM 62 OD2 ASP A 5 36.313 23.774 3.248 1.00 0.00 O ATOM 0 H ASP A 5 37.232 26.242 7.340 1.00 0.00 H new ATOM 0 HA ASP A 5 37.248 25.854 5.211 1.00 0.00 H new ATOM 0 HB2 ASP A 5 35.696 23.970 6.406 1.00 0.00 H new ATOM 0 HB3 ASP A 5 34.678 24.485 5.076 1.00 0.00 H new ATOM 67 N VAL A 6 35.340 26.568 3.424 1.00 0.00 N ATOM 68 CA VAL A 6 34.447 27.204 2.467 1.00 0.00 C ATOM 69 C VAL A 6 33.507 26.269 1.731 1.00 0.00 C ATOM 70 O VAL A 6 32.511 26.749 1.198 1.00 0.00 O ATOM 71 CB VAL A 6 35.183 28.068 1.445 1.00 0.00 C ATOM 72 CG1 VAL A 6 35.903 29.182 2.196 1.00 0.00 C ATOM 73 CG2 VAL A 6 36.301 27.360 0.678 1.00 0.00 C ATOM 0 H VAL A 6 35.809 25.758 3.019 1.00 0.00 H new ATOM 0 HA VAL A 6 33.832 27.835 3.109 1.00 0.00 H new ATOM 0 HB VAL A 6 34.414 28.385 0.741 1.00 0.00 H new ATOM 0 HG11 VAL A 6 36.437 29.813 1.486 1.00 0.00 H new ATOM 0 HG12 VAL A 6 35.175 29.783 2.740 1.00 0.00 H new ATOM 0 HG13 VAL A 6 36.613 28.747 2.900 1.00 0.00 H new ATOM 0 HG21 VAL A 6 36.761 28.058 -0.022 1.00 0.00 H new ATOM 0 HG22 VAL A 6 37.054 27.002 1.380 1.00 0.00 H new ATOM 0 HG23 VAL A 6 35.886 26.515 0.128 1.00 0.00 H new ATOM 83 N TYR A 7 33.737 24.960 1.838 1.00 0.00 N ATOM 84 CA TYR A 7 32.865 23.944 1.286 1.00 0.00 C ATOM 85 C TYR A 7 32.525 22.765 2.192 1.00 0.00 C ATOM 86 O TYR A 7 33.310 22.303 3.015 1.00 0.00 O ATOM 87 CB TYR A 7 33.556 23.427 0.025 1.00 0.00 C ATOM 88 CG TYR A 7 33.477 24.097 -1.329 1.00 0.00 C ATOM 89 CD1 TYR A 7 32.291 24.522 -1.923 1.00 0.00 C ATOM 90 CD2 TYR A 7 34.644 24.291 -2.075 1.00 0.00 C ATOM 91 CE1 TYR A 7 32.256 25.194 -3.148 1.00 0.00 C ATOM 92 CE2 TYR A 7 34.655 24.982 -3.296 1.00 0.00 C ATOM 93 CZ TYR A 7 33.447 25.447 -3.851 1.00 0.00 C ATOM 94 OH TYR A 7 33.492 26.130 -5.030 1.00 0.00 O ATOM 0 H TYR A 7 34.551 24.578 2.320 1.00 0.00 H new ATOM 0 HA TYR A 7 31.900 24.420 1.112 1.00 0.00 H new ATOM 0 HB2 TYR A 7 34.617 23.360 0.267 1.00 0.00 H new ATOM 0 HB3 TYR A 7 33.197 22.408 -0.120 1.00 0.00 H new ATOM 0 HD1 TYR A 7 31.359 24.324 -1.415 1.00 0.00 H new ATOM 0 HD2 TYR A 7 35.574 23.893 -1.696 1.00 0.00 H new ATOM 0 HE1 TYR A 7 31.311 25.520 -3.556 1.00 0.00 H new ATOM 0 HE2 TYR A 7 35.589 25.157 -3.810 1.00 0.00 H new ATOM 0 HH TYR A 7 34.420 26.189 -5.339 1.00 0.00 H new ATOM 104 N CYS A 8 31.367 22.118 2.002 1.00 0.00 N ATOM 105 CA CYS A 8 31.014 20.792 2.457 1.00 0.00 C ATOM 106 C CYS A 8 29.994 20.231 1.467 1.00 0.00 C ATOM 107 O CYS A 8 29.012 20.873 1.086 1.00 0.00 O ATOM 108 CB CYS A 8 30.297 20.820 3.806 1.00 0.00 C ATOM 109 SG CYS A 8 29.831 19.219 4.522 1.00 0.00 S ATOM 0 H CYS A 8 30.603 22.553 1.485 1.00 0.00 H new ATOM 0 HA CYS A 8 31.931 20.208 2.539 1.00 0.00 H new ATOM 0 HB2 CYS A 8 30.938 21.337 4.520 1.00 0.00 H new ATOM 0 HB3 CYS A 8 29.393 21.419 3.697 1.00 0.00 H new HETATM 114 N DPR A 9 30.225 18.999 1.013 1.00 0.00 N HETATM 115 CA DPR A 9 29.257 18.221 0.268 1.00 0.00 C HETATM 116 CB DPR A 9 29.810 16.809 0.147 1.00 0.00 C HETATM 117 CG DPR A 9 31.315 17.010 0.238 1.00 0.00 C HETATM 118 CD DPR A 9 31.387 18.168 1.234 1.00 0.00 C HETATM 119 C DPR A 9 28.794 18.765 -1.083 1.00 0.00 C HETATM 120 O DPR A 9 27.630 18.607 -1.459 1.00 0.00 O HETATM 0 HG3 DPR A 9 31.830 16.120 0.600 1.00 0.00 H new HETATM 0 HG2 DPR A 9 31.757 17.265 -0.725 1.00 0.00 H new HETATM 0 HD3 DPR A 9 32.303 18.742 1.090 1.00 0.00 H new HETATM 0 HD2 DPR A 9 31.403 17.794 2.258 1.00 0.00 H new HETATM 0 HB3 DPR A 9 29.442 16.164 0.945 1.00 0.00 H new HETATM 0 HB2 DPR A 9 29.523 16.345 -0.797 1.00 0.00 H new HETATM 0 HA DPR A 9 28.330 18.266 0.839 1.00 0.00 H new HETATM 128 N DSG A 10 29.648 19.514 -1.783 1.00 0.00 N HETATM 129 CA DSG A 10 29.410 20.096 -3.086 1.00 0.00 C HETATM 130 C DSG A 10 28.888 21.526 -3.076 1.00 0.00 C HETATM 131 O DSG A 10 28.732 22.099 -4.157 1.00 0.00 O HETATM 132 CB DSG A 10 30.662 19.881 -3.936 1.00 0.00 C HETATM 133 CG DSG A 10 31.834 20.675 -3.393 1.00 0.00 C HETATM 134 OD1 DSG A 10 32.154 20.648 -2.204 1.00 0.00 O HETATM 135 ND2 DSG A 10 32.389 21.466 -4.312 1.00 0.00 N HETATM 0 HD22 DSG A 10 33.188 22.051 -4.066 1.00 0.00 H new HETATM 0 HD21 DSG A 10 32.015 21.486 -5.261 1.00 0.00 H new HETATM 0 HB3 DSG A 10 30.915 18.821 -3.955 1.00 0.00 H new HETATM 0 HB2 DSG A 10 30.462 20.180 -4.965 1.00 0.00 H new HETATM 0 HA DSG A 10 28.570 19.576 -3.546 1.00 0.00 H new ATOM 142 N LYS A 11 28.471 22.005 -1.901 1.00 0.00 N ATOM 143 CA LYS A 11 27.789 23.256 -1.631 1.00 0.00 C ATOM 144 C LYS A 11 28.637 24.143 -0.723 1.00 0.00 C ATOM 145 O LYS A 11 29.482 23.712 0.039 1.00 0.00 O ATOM 146 CB LYS A 11 26.427 23.010 -0.997 1.00 0.00 C ATOM 147 CG LYS A 11 25.268 22.627 -1.918 1.00 0.00 C ATOM 148 CD LYS A 11 25.212 21.147 -2.270 1.00 0.00 C ATOM 149 CE LYS A 11 24.212 20.975 -3.407 1.00 0.00 C ATOM 150 NZ LYS A 11 23.717 19.597 -3.490 1.00 0.00 N ATOM 0 H LYS A 11 28.620 21.473 -1.043 1.00 0.00 H new ATOM 0 HA LYS A 11 27.638 23.767 -2.582 1.00 0.00 H new ATOM 0 HB2 LYS A 11 26.541 22.219 -0.256 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.141 23.913 -0.458 1.00 0.00 H new ATOM 0 HG2 LYS A 11 24.330 22.911 -1.440 1.00 0.00 H new ATOM 0 HG3 LYS A 11 25.344 23.205 -2.839 1.00 0.00 H new ATOM 0 HD2 LYS A 11 26.197 20.788 -2.570 1.00 0.00 H new ATOM 0 HD3 LYS A 11 24.909 20.560 -1.403 1.00 0.00 H new ATOM 0 HE2 LYS A 11 23.373 21.655 -3.260 1.00 0.00 H new ATOM 0 HE3 LYS A 11 24.683 21.250 -4.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 23.039 19.518 -4.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 24.515 18.951 -3.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 23.245 19.343 -2.598 1.00 0.00 H new ATOM 164 N TYR A 12 28.372 25.457 -0.678 1.00 0.00 N ATOM 165 CA TYR A 12 29.103 26.432 0.115 1.00 0.00 C ATOM 166 C TYR A 12 28.754 26.317 1.590 1.00 0.00 C ATOM 167 O TYR A 12 27.601 26.068 1.918 1.00 0.00 O ATOM 168 CB TYR A 12 28.932 27.812 -0.504 1.00 0.00 C ATOM 169 CG TYR A 12 30.210 28.516 -0.923 1.00 0.00 C ATOM 170 CD1 TYR A 12 30.912 28.185 -2.089 1.00 0.00 C ATOM 171 CD2 TYR A 12 30.693 29.580 -0.154 1.00 0.00 C ATOM 172 CE1 TYR A 12 32.107 28.803 -2.457 1.00 0.00 C ATOM 173 CE2 TYR A 12 31.902 30.191 -0.507 1.00 0.00 C ATOM 174 CZ TYR A 12 32.640 29.822 -1.640 1.00 0.00 C ATOM 175 OH TYR A 12 33.851 30.390 -1.898 1.00 0.00 O ATOM 0 H TYR A 12 27.613 25.876 -1.216 1.00 0.00 H new ATOM 0 HA TYR A 12 30.174 26.229 0.092 1.00 0.00 H new ATOM 0 HB2 TYR A 12 28.288 27.719 -1.379 1.00 0.00 H new ATOM 0 HB3 TYR A 12 28.408 28.447 0.211 1.00 0.00 H new ATOM 0 HD1 TYR A 12 30.510 27.416 -2.732 1.00 0.00 H new ATOM 0 HD2 TYR A 12 30.138 29.927 0.705 1.00 0.00 H new ATOM 0 HE1 TYR A 12 32.620 28.504 -3.359 1.00 0.00 H new ATOM 0 HE2 TYR A 12 32.283 30.982 0.122 1.00 0.00 H new ATOM 0 HH TYR A 12 34.042 31.073 -1.222 1.00 0.00 H new HETATM 185 N DVA A 13 29.714 26.523 2.490 1.00 0.00 N HETATM 186 CA DVA A 13 29.467 26.543 3.912 1.00 0.00 C HETATM 187 CB DVA A 13 30.609 27.181 4.708 1.00 0.00 C HETATM 188 CG1 DVA A 13 31.808 26.288 4.976 1.00 0.00 C HETATM 189 CG2 DVA A 13 31.033 28.543 4.158 1.00 0.00 C HETATM 190 C DVA A 13 29.138 25.167 4.465 1.00 0.00 C HETATM 191 O DVA A 13 29.639 24.204 3.877 1.00 0.00 O HETATM 0 HG23 DVA A 13 31.371 28.430 3.128 1.00 0.00 H new HETATM 0 HG22 DVA A 13 30.186 29.228 4.189 1.00 0.00 H new HETATM 0 HG21 DVA A 13 31.845 28.943 4.764 1.00 0.00 H new HETATM 0 HG13 DVA A 13 31.491 25.415 5.546 1.00 0.00 H new HETATM 0 HG12 DVA A 13 32.241 25.966 4.029 1.00 0.00 H new HETATM 0 HG11 DVA A 13 32.554 26.842 5.546 1.00 0.00 H new HETATM 0 HB DVA A 13 30.161 27.340 5.689 1.00 0.00 H new HETATM 0 HA DVA A 13 28.588 27.175 4.039 1.00 0.00 H new HETATM 0 H DVA A 13 30.581 26.910 2.117 1.00 0.00 H new HETATM 201 N DPR A 14 28.438 25.082 5.602 1.00 0.00 N HETATM 202 CA DPR A 14 28.116 23.801 6.191 1.00 0.00 C HETATM 203 CB DPR A 14 27.243 24.000 7.429 1.00 0.00 C HETATM 204 CG DPR A 14 26.530 25.303 7.054 1.00 0.00 C HETATM 205 CD DPR A 14 27.499 26.043 6.125 1.00 0.00 C HETATM 206 C DPR A 14 29.286 22.951 6.674 1.00 0.00 C HETATM 207 O DPR A 14 30.369 23.483 6.893 1.00 0.00 O HETATM 0 HG3 DPR A 14 25.582 25.103 6.554 1.00 0.00 H new HETATM 0 HG2 DPR A 14 26.304 25.897 7.940 1.00 0.00 H new HETATM 0 HD3 DPR A 14 28.022 26.830 6.669 1.00 0.00 H new HETATM 0 HD2 DPR A 14 26.955 26.525 5.313 1.00 0.00 H new HETATM 0 HB3 DPR A 14 26.547 23.175 7.584 1.00 0.00 H new HETATM 0 HB2 DPR A 14 27.832 24.096 8.341 1.00 0.00 H new HETATM 0 HA DPR A 14 27.636 23.275 5.366 1.00 0.00 H new TER 215 DPR A 14