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=-0.29) 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 29.290 21.477 7.284 1.00 0.00 N HETATM 2 CA DCY A 1 30.461 20.933 7.955 1.00 0.00 C HETATM 3 C DCY A 1 30.464 21.116 9.464 1.00 0.00 C HETATM 4 O DCY A 1 29.390 20.973 10.048 1.00 0.00 O HETATM 5 CB DCY A 1 30.736 19.493 7.536 1.00 0.00 C HETATM 6 SG DCY A 1 31.335 19.343 5.832 1.00 0.00 S HETATM 0 HB3 DCY A 1 31.473 19.060 8.212 1.00 0.00 H new HETATM 0 HB2 DCY A 1 29.822 18.910 7.645 1.00 0.00 H new HETATM 0 HA DCY A 1 31.299 21.539 7.609 1.00 0.00 H new ATOM 11 N ASN A 2 31.593 21.394 10.115 1.00 0.00 N ATOM 12 CA ASN A 2 31.729 21.809 11.505 1.00 0.00 C ATOM 13 C ASN A 2 31.879 23.306 11.682 1.00 0.00 C ATOM 14 O ASN A 2 32.402 23.595 12.759 1.00 0.00 O ATOM 15 CB ASN A 2 32.729 20.850 12.144 1.00 0.00 C ATOM 16 CG ASN A 2 32.293 19.397 12.039 1.00 0.00 C ATOM 17 OD1 ASN A 2 31.111 19.066 12.017 1.00 0.00 O ATOM 18 ND2 ASN A 2 33.331 18.589 11.825 1.00 0.00 N ATOM 0 H ASN A 2 32.498 21.330 9.650 1.00 0.00 H new ATOM 0 HA ASN A 2 30.812 21.705 12.085 1.00 0.00 H new ATOM 0 HB2 ASN A 2 33.700 20.970 11.664 1.00 0.00 H new ATOM 0 HB3 ASN A 2 32.858 21.112 13.194 1.00 0.00 H new ATOM 0 HD21 ASN A 2 33.175 17.602 11.622 1.00 0.00 H new ATOM 0 HD22 ASN A 2 34.281 18.958 11.865 1.00 0.00 H new HETATM 25 N DVA A 3 31.618 24.148 10.680 1.00 0.00 N HETATM 26 CA DVA A 3 31.889 25.576 10.731 1.00 0.00 C HETATM 27 CB DVA A 3 30.628 26.435 10.732 1.00 0.00 C HETATM 28 CG1 DVA A 3 29.592 26.134 9.648 1.00 0.00 C HETATM 29 CG2 DVA A 3 29.834 26.304 12.036 1.00 0.00 C HETATM 30 C DVA A 3 32.872 26.047 9.681 1.00 0.00 C HETATM 31 O DVA A 3 32.829 25.517 8.574 1.00 0.00 O HETATM 0 HG23 DVA A 3 29.534 25.266 12.177 1.00 0.00 H new HETATM 0 HG22 DVA A 3 30.456 26.618 12.874 1.00 0.00 H new HETATM 0 HG21 DVA A 3 28.946 26.935 11.986 1.00 0.00 H new HETATM 0 HG13 DVA A 3 30.043 26.272 8.665 1.00 0.00 H new HETATM 0 HG12 DVA A 3 29.249 25.104 9.749 1.00 0.00 H new HETATM 0 HG11 DVA A 3 28.745 26.811 9.756 1.00 0.00 H new HETATM 0 HB DVA A 3 31.059 27.422 10.567 1.00 0.00 H new HETATM 0 HA DVA A 3 32.371 25.719 11.698 1.00 0.00 H new HETATM 41 N DPR A 4 33.730 27.055 9.881 1.00 0.00 N HETATM 42 CA DPR A 4 34.605 27.610 8.863 1.00 0.00 C HETATM 43 CB DPR A 4 35.494 28.584 9.608 1.00 0.00 C HETATM 44 CG DPR A 4 34.875 28.852 10.970 1.00 0.00 C HETATM 45 CD DPR A 4 33.909 27.688 11.167 1.00 0.00 C HETATM 46 C DPR A 4 33.914 28.222 7.645 1.00 0.00 C HETATM 47 O DPR A 4 32.912 28.896 7.829 1.00 0.00 O HETATM 0 HG3 DPR A 4 35.631 28.881 11.754 1.00 0.00 H new HETATM 0 HG2 DPR A 4 34.356 29.810 10.992 1.00 0.00 H new HETATM 0 HD3 DPR A 4 32.955 28.042 11.557 1.00 0.00 H new HETATM 0 HD2 DPR A 4 34.306 26.978 11.893 1.00 0.00 H new HETATM 0 HB3 DPR A 4 36.497 28.172 9.721 1.00 0.00 H new HETATM 0 HB2 DPR A 4 35.593 29.513 9.047 1.00 0.00 H new HETATM 0 HA DPR A 4 35.170 26.810 8.385 1.00 0.00 H new ATOM 55 N ASP A 5 34.531 28.125 6.465 1.00 0.00 N ATOM 56 CA ASP A 5 34.249 29.005 5.349 1.00 0.00 C ATOM 57 C ASP A 5 34.304 28.428 3.943 1.00 0.00 C ATOM 58 O ASP A 5 34.048 29.136 2.980 1.00 0.00 O ATOM 59 CB ASP A 5 35.153 30.234 5.394 1.00 0.00 C ATOM 60 CG ASP A 5 36.649 29.980 5.561 1.00 0.00 C ATOM 61 OD1 ASP A 5 37.216 28.927 5.213 1.00 0.00 O ATOM 62 OD2 ASP A 5 37.296 30.983 5.892 1.00 0.00 O ATOM 0 H ASP A 5 35.245 27.425 6.264 1.00 0.00 H new ATOM 0 HA ASP A 5 33.196 29.237 5.509 1.00 0.00 H new ATOM 0 HB2 ASP A 5 35.005 30.799 4.474 1.00 0.00 H new ATOM 0 HB3 ASP A 5 34.822 30.870 6.215 1.00 0.00 H new ATOM 67 N VAL A 6 34.510 27.101 3.858 1.00 0.00 N ATOM 68 CA VAL A 6 34.554 26.452 2.567 1.00 0.00 C ATOM 69 C VAL A 6 33.415 25.482 2.303 1.00 0.00 C ATOM 70 O VAL A 6 32.385 25.427 2.970 1.00 0.00 O ATOM 71 CB VAL A 6 35.963 25.887 2.373 1.00 0.00 C ATOM 72 CG1 VAL A 6 37.083 26.930 2.305 1.00 0.00 C ATOM 73 CG2 VAL A 6 36.396 24.825 3.376 1.00 0.00 C ATOM 0 H VAL A 6 34.644 26.482 4.658 1.00 0.00 H new ATOM 0 HA VAL A 6 34.369 27.189 1.786 1.00 0.00 H new ATOM 0 HB VAL A 6 35.838 25.421 1.395 1.00 0.00 H new ATOM 0 HG11 VAL A 6 38.040 26.427 2.166 1.00 0.00 H new ATOM 0 HG12 VAL A 6 36.902 27.604 1.468 1.00 0.00 H new ATOM 0 HG13 VAL A 6 37.104 27.502 3.233 1.00 0.00 H new ATOM 0 HG21 VAL A 6 37.409 24.496 3.144 1.00 0.00 H new ATOM 0 HG22 VAL A 6 36.372 25.244 4.382 1.00 0.00 H new ATOM 0 HG23 VAL A 6 35.717 23.974 3.321 1.00 0.00 H new ATOM 83 N TYR A 7 33.605 24.633 1.284 1.00 0.00 N ATOM 84 CA TYR A 7 32.726 23.610 0.774 1.00 0.00 C ATOM 85 C TYR A 7 32.555 22.417 1.707 1.00 0.00 C ATOM 86 O TYR A 7 33.475 21.806 2.250 1.00 0.00 O ATOM 87 CB TYR A 7 33.229 23.223 -0.619 1.00 0.00 C ATOM 88 CG TYR A 7 34.683 22.835 -0.671 1.00 0.00 C ATOM 89 CD1 TYR A 7 35.584 23.817 -1.082 1.00 0.00 C ATOM 90 CD2 TYR A 7 35.037 21.493 -0.431 1.00 0.00 C ATOM 91 CE1 TYR A 7 36.936 23.452 -1.228 1.00 0.00 C ATOM 92 CE2 TYR A 7 36.349 21.090 -0.691 1.00 0.00 C ATOM 93 CZ TYR A 7 37.258 22.088 -1.077 1.00 0.00 C ATOM 94 OH TYR A 7 38.580 21.751 -1.184 1.00 0.00 O ATOM 0 H TYR A 7 34.474 24.662 0.751 1.00 0.00 H new ATOM 0 HA TYR A 7 31.714 24.009 0.706 1.00 0.00 H new ATOM 0 HB2 TYR A 7 32.630 22.391 -0.990 1.00 0.00 H new ATOM 0 HB3 TYR A 7 33.065 24.061 -1.297 1.00 0.00 H new ATOM 0 HD1 TYR A 7 35.255 24.826 -1.282 1.00 0.00 H new ATOM 0 HD2 TYR A 7 34.309 20.790 -0.054 1.00 0.00 H new ATOM 0 HE1 TYR A 7 37.696 24.188 -1.447 1.00 0.00 H new ATOM 0 HE2 TYR A 7 36.651 20.057 -0.599 1.00 0.00 H new ATOM 0 HH TYR A 7 38.682 20.784 -1.061 1.00 0.00 H new ATOM 104 N CYS A 8 31.280 22.003 1.726 1.00 0.00 N ATOM 105 CA CYS A 8 30.818 20.785 2.347 1.00 0.00 C ATOM 106 C CYS A 8 29.681 20.160 1.553 1.00 0.00 C ATOM 107 O CYS A 8 28.772 20.902 1.188 1.00 0.00 O ATOM 108 CB CYS A 8 30.252 21.149 3.719 1.00 0.00 C ATOM 109 SG CYS A 8 29.746 19.643 4.596 1.00 0.00 S ATOM 0 H CYS A 8 30.527 22.536 1.290 1.00 0.00 H new ATOM 0 HA CYS A 8 31.651 20.084 2.404 1.00 0.00 H new ATOM 0 HB2 CYS A 8 31.002 21.685 4.301 1.00 0.00 H new ATOM 0 HB3 CYS A 8 29.399 21.818 3.605 1.00 0.00 H new HETATM 114 N DPR A 9 29.621 18.870 1.213 1.00 0.00 N HETATM 115 CA DPR A 9 28.552 18.317 0.407 1.00 0.00 C HETATM 116 CB DPR A 9 28.945 16.874 0.128 1.00 0.00 C HETATM 117 CG DPR A 9 29.811 16.429 1.296 1.00 0.00 C HETATM 118 CD DPR A 9 30.447 17.770 1.682 1.00 0.00 C HETATM 119 C DPR A 9 28.190 19.135 -0.825 1.00 0.00 C HETATM 120 O DPR A 9 27.018 19.271 -1.164 1.00 0.00 O HETATM 0 HG3 DPR A 9 29.226 15.996 2.108 1.00 0.00 H new HETATM 0 HG2 DPR A 9 30.552 15.685 1.005 1.00 0.00 H new HETATM 0 HD3 DPR A 9 31.445 17.845 1.250 1.00 0.00 H new HETATM 0 HD2 DPR A 9 30.563 17.828 2.764 1.00 0.00 H new HETATM 0 HB3 DPR A 9 28.062 16.242 0.037 1.00 0.00 H new HETATM 0 HB2 DPR A 9 29.491 16.795 -0.812 1.00 0.00 H new HETATM 0 HA DPR A 9 27.608 18.354 0.950 1.00 0.00 H new HETATM 128 N DSG A 10 29.208 19.668 -1.497 1.00 0.00 N HETATM 129 CA DSG A 10 29.201 20.377 -2.764 1.00 0.00 C HETATM 130 C DSG A 10 28.957 21.883 -2.785 1.00 0.00 C HETATM 131 O DSG A 10 29.275 22.483 -3.814 1.00 0.00 O HETATM 132 CB DSG A 10 30.325 19.855 -3.649 1.00 0.00 C HETATM 133 CG DSG A 10 31.703 20.308 -3.171 1.00 0.00 C HETATM 134 OD1 DSG A 10 32.091 20.407 -2.017 1.00 0.00 O HETATM 135 ND2 DSG A 10 32.557 20.744 -4.099 1.00 0.00 N HETATM 0 HD22 DSG A 10 33.489 21.057 -3.828 1.00 0.00 H new HETATM 0 HD21 DSG A 10 32.278 20.764 -5.080 1.00 0.00 H new HETATM 0 HB3 DSG A 10 30.291 18.766 -3.670 1.00 0.00 H new HETATM 0 HB2 DSG A 10 30.168 20.198 -4.671 1.00 0.00 H new HETATM 0 HA DSG A 10 28.244 20.121 -3.220 1.00 0.00 H new ATOM 142 N LYS A 11 28.423 22.486 -1.724 1.00 0.00 N ATOM 143 CA LYS A 11 28.060 23.859 -1.443 1.00 0.00 C ATOM 144 C LYS A 11 29.008 24.433 -0.407 1.00 0.00 C ATOM 145 O LYS A 11 29.546 23.653 0.391 1.00 0.00 O ATOM 146 CB LYS A 11 26.630 24.002 -0.912 1.00 0.00 C ATOM 147 CG LYS A 11 25.652 23.928 -2.085 1.00 0.00 C ATOM 148 CD LYS A 11 25.639 25.028 -3.138 1.00 0.00 C ATOM 149 CE LYS A 11 24.596 24.832 -4.232 1.00 0.00 C ATOM 150 NZ LYS A 11 23.287 25.454 -3.933 1.00 0.00 N ATOM 0 H LYS A 11 28.202 21.913 -0.909 1.00 0.00 H new ATOM 0 HA LYS A 11 28.125 24.398 -2.388 1.00 0.00 H new ATOM 0 HB2 LYS A 11 26.415 23.212 -0.193 1.00 0.00 H new ATOM 0 HB3 LYS A 11 26.517 24.950 -0.387 1.00 0.00 H new ATOM 0 HG2 LYS A 11 25.837 22.987 -2.602 1.00 0.00 H new ATOM 0 HG3 LYS A 11 24.648 23.869 -1.666 1.00 0.00 H new ATOM 0 HD2 LYS A 11 25.459 25.984 -2.647 1.00 0.00 H new ATOM 0 HD3 LYS A 11 26.625 25.087 -3.598 1.00 0.00 H new ATOM 0 HE2 LYS A 11 24.980 25.247 -5.164 1.00 0.00 H new ATOM 0 HE3 LYS A 11 24.451 23.764 -4.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 22.631 25.279 -4.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 22.898 25.042 -3.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 23.410 26.479 -3.807 1.00 0.00 H new ATOM 164 N TYR A 12 29.296 25.729 -0.441 1.00 0.00 N ATOM 165 CA TYR A 12 30.081 26.440 0.558 1.00 0.00 C ATOM 166 C TYR A 12 29.156 26.799 1.718 1.00 0.00 C ATOM 167 O TYR A 12 28.156 27.515 1.619 1.00 0.00 O ATOM 168 CB TYR A 12 30.602 27.797 0.104 1.00 0.00 C ATOM 169 CG TYR A 12 31.964 27.728 -0.541 1.00 0.00 C ATOM 170 CD1 TYR A 12 32.158 26.942 -1.684 1.00 0.00 C ATOM 171 CD2 TYR A 12 33.019 28.547 -0.130 1.00 0.00 C ATOM 172 CE1 TYR A 12 33.406 26.823 -2.308 1.00 0.00 C ATOM 173 CE2 TYR A 12 34.289 28.451 -0.713 1.00 0.00 C ATOM 174 CZ TYR A 12 34.462 27.617 -1.837 1.00 0.00 C ATOM 175 OH TYR A 12 35.693 27.592 -2.428 1.00 0.00 O ATOM 0 H TYR A 12 28.976 26.336 -1.196 1.00 0.00 H new ATOM 0 HA TYR A 12 30.915 25.778 0.791 1.00 0.00 H new ATOM 0 HB2 TYR A 12 29.895 28.232 -0.602 1.00 0.00 H new ATOM 0 HB3 TYR A 12 30.648 28.467 0.963 1.00 0.00 H new ATOM 0 HD1 TYR A 12 31.315 26.409 -2.099 1.00 0.00 H new ATOM 0 HD2 TYR A 12 32.851 29.270 0.655 1.00 0.00 H new ATOM 0 HE1 TYR A 12 33.552 26.138 -3.130 1.00 0.00 H new ATOM 0 HE2 TYR A 12 35.122 29.007 -0.308 1.00 0.00 H new ATOM 0 HH TYR A 12 36.293 28.211 -1.961 1.00 0.00 H new HETATM 185 N DVA A 13 29.599 26.310 2.876 1.00 0.00 N HETATM 186 CA DVA A 13 28.891 26.377 4.131 1.00 0.00 C HETATM 187 CB DVA A 13 29.343 27.509 5.049 1.00 0.00 C HETATM 188 CG1 DVA A 13 30.795 27.503 5.523 1.00 0.00 C HETATM 189 CG2 DVA A 13 29.057 28.873 4.427 1.00 0.00 C HETATM 190 C DVA A 13 28.979 25.013 4.789 1.00 0.00 C HETATM 191 O DVA A 13 29.954 24.297 4.554 1.00 0.00 O HETATM 0 HG23 DVA A 13 29.590 28.960 3.480 1.00 0.00 H new HETATM 0 HG22 DVA A 13 27.986 28.975 4.251 1.00 0.00 H new HETATM 0 HG21 DVA A 13 29.390 29.659 5.105 1.00 0.00 H new HETATM 0 HG13 DVA A 13 30.992 26.587 6.081 1.00 0.00 H new HETATM 0 HG12 DVA A 13 31.460 27.552 4.660 1.00 0.00 H new HETATM 0 HG11 DVA A 13 30.971 28.365 6.167 1.00 0.00 H new HETATM 0 HB DVA A 13 28.747 27.320 5.942 1.00 0.00 H new HETATM 0 HA DVA A 13 27.850 26.628 3.927 1.00 0.00 H new HETATM 201 N DPR A 14 28.076 24.601 5.684 1.00 0.00 N HETATM 202 CA DPR A 14 28.038 23.250 6.198 1.00 0.00 C HETATM 203 CB DPR A 14 26.818 23.257 7.106 1.00 0.00 C HETATM 204 CG DPR A 14 25.915 24.371 6.590 1.00 0.00 C HETATM 205 CD DPR A 14 26.901 25.381 6.030 1.00 0.00 C HETATM 206 C DPR A 14 29.252 22.781 7.001 1.00 0.00 C HETATM 207 O DPR A 14 30.117 23.565 7.387 1.00 0.00 O HETATM 0 HG3 DPR A 14 25.228 24.011 5.824 1.00 0.00 H new HETATM 0 HG2 DPR A 14 25.308 24.800 7.387 1.00 0.00 H new HETATM 0 HD3 DPR A 14 27.139 26.150 6.765 1.00 0.00 H new HETATM 0 HD2 DPR A 14 26.493 25.890 5.157 1.00 0.00 H new HETATM 0 HB3 DPR A 14 26.306 22.295 7.078 1.00 0.00 H new HETATM 0 HB2 DPR A 14 27.104 23.436 8.142 1.00 0.00 H new HETATM 0 HA DPR A 14 28.018 22.557 5.357 1.00 0.00 H new TER 215 DPR A 14