USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 93 hydrogens (0 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 Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= -1.62 K(o=-1.6,f=-3.3!) USER MOD Single : A 8 CYS SG : rot 180:sc= 0 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.0646 F(o=-1!,f=-0.065) USER MOD Single : A 11 ASN :FLIP amide:sc= -0.0884 F(o=-2.1!,f=-0.088) USER MOD Single : A 12 ASN : amide:sc= -0.0722 K(o=-0.072,f=-1.2) USER MOD Single : A 14 HIS : no HD1:sc= -1.38 K(o=-1.4,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 20 N CYS A 3 2.767 4.571 3.396 1.00 0.00 N ATOM 21 CA CYS A 3 1.995 3.925 2.333 1.00 0.00 C ATOM 22 C CYS A 3 2.832 3.635 1.091 1.00 0.00 C ATOM 23 O CYS A 3 2.359 2.987 0.163 1.00 0.00 O ATOM 24 CB CYS A 3 0.781 4.775 1.962 1.00 0.00 C ATOM 25 SG CYS A 3 -0.500 4.793 3.255 1.00 0.00 S ATOM 0 HA CYS A 3 1.661 2.965 2.726 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.106 5.797 1.767 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.349 4.396 1.036 1.00 0.00 H new ATOM 30 N SER A 4 4.104 4.000 1.125 1.00 0.00 N ATOM 31 CA SER A 4 5.004 3.682 0.027 1.00 0.00 C ATOM 32 C SER A 4 5.830 2.441 0.348 1.00 0.00 C ATOM 33 O SER A 4 6.947 2.281 -0.147 1.00 0.00 O ATOM 34 CB SER A 4 5.922 4.865 -0.261 1.00 0.00 C ATOM 35 OG SER A 4 5.167 6.023 -0.573 1.00 0.00 O ATOM 0 H SER A 4 4.534 4.513 1.895 1.00 0.00 H new ATOM 0 HA SER A 4 4.404 3.476 -0.860 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.554 5.060 0.605 1.00 0.00 H new ATOM 0 HB3 SER A 4 6.585 4.623 -1.092 1.00 0.00 H new ATOM 0 HG SER A 4 5.774 6.771 -0.753 1.00 0.00 H new ATOM 41 N HIS A 5 5.310 1.610 1.253 1.00 0.00 N ATOM 42 CA HIS A 5 6.034 0.430 1.713 1.00 0.00 C ATOM 43 C HIS A 5 5.126 -0.792 1.689 1.00 0.00 C ATOM 44 O HIS A 5 3.998 -0.734 2.183 1.00 0.00 O ATOM 45 CB HIS A 5 6.583 0.647 3.130 1.00 0.00 C ATOM 46 CG HIS A 5 7.439 1.864 3.229 1.00 0.00 C ATOM 47 ND1 HIS A 5 6.945 3.120 2.984 1.00 0.00 N ATOM 48 CD2 HIS A 5 8.769 2.012 3.428 1.00 0.00 C ATOM 49 CE1 HIS A 5 7.923 3.990 3.004 1.00 0.00 C ATOM 50 NE2 HIS A 5 9.048 3.349 3.281 1.00 0.00 N ATOM 0 H HIS A 5 4.392 1.734 1.680 1.00 0.00 H new ATOM 0 HA HIS A 5 6.873 0.262 1.037 1.00 0.00 H new ATOM 0 HB2 HIS A 5 5.751 0.733 3.829 1.00 0.00 H new ATOM 0 HB3 HIS A 5 7.162 -0.226 3.430 1.00 0.00 H new ATOM 0 HD2 HIS A 5 9.476 1.229 3.658 1.00 0.00 H new ATOM 0 HE1 HIS A 5 7.828 5.051 2.825 1.00 0.00 H new ATOM 0 HE2 HIS A 5 9.969 3.777 3.370 1.00 0.00 H new ATOM 59 N PRO A 6 5.587 -1.897 1.071 1.00 0.00 N ATOM 60 CA PRO A 6 4.796 -3.128 0.921 1.00 0.00 C ATOM 61 C PRO A 6 4.149 -3.597 2.221 1.00 0.00 C ATOM 62 O PRO A 6 2.985 -3.993 2.232 1.00 0.00 O ATOM 63 CB PRO A 6 5.827 -4.149 0.441 1.00 0.00 C ATOM 64 CG PRO A 6 6.845 -3.343 -0.287 1.00 0.00 C ATOM 65 CD PRO A 6 6.903 -2.008 0.409 1.00 0.00 C ATOM 0 HA PRO A 6 3.957 -2.981 0.240 1.00 0.00 H new ATOM 0 HB2 PRO A 6 6.272 -4.686 1.278 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.372 -4.895 -0.211 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.818 -3.835 -0.267 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.570 -3.224 -1.335 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.718 -1.969 1.131 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.064 -1.195 -0.299 1.00 0.00 H new ATOM 73 N ALA A 7 4.907 -3.546 3.310 1.00 0.00 N ATOM 74 CA ALA A 7 4.405 -3.973 4.613 1.00 0.00 C ATOM 75 C ALA A 7 3.199 -3.145 5.042 1.00 0.00 C ATOM 76 O ALA A 7 2.180 -3.688 5.461 1.00 0.00 O ATOM 77 CB ALA A 7 5.505 -3.887 5.662 1.00 0.00 C ATOM 0 H ALA A 7 5.871 -3.214 3.318 1.00 0.00 H new ATOM 0 HA ALA A 7 4.085 -5.011 4.522 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.113 -4.209 6.627 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.334 -4.533 5.373 1.00 0.00 H new ATOM 0 HB3 ALA A 7 5.856 -2.858 5.738 1.00 0.00 H new ATOM 83 N CYS A 8 3.305 -1.830 4.899 1.00 0.00 N ATOM 84 CA CYS A 8 2.216 -0.930 5.263 1.00 0.00 C ATOM 85 C CYS A 8 1.049 -1.030 4.285 1.00 0.00 C ATOM 86 O CYS A 8 -0.045 -0.561 4.575 1.00 0.00 O ATOM 87 CB CYS A 8 2.705 0.516 5.315 1.00 0.00 C ATOM 88 SG CYS A 8 4.036 0.823 6.520 1.00 0.00 S ATOM 0 H CYS A 8 4.134 -1.362 4.533 1.00 0.00 H new ATOM 0 HA CYS A 8 1.868 -1.235 6.250 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.057 0.803 4.324 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.861 1.163 5.553 1.00 0.00 H new ATOM 0 HG CYS A 8 4.376 2.077 6.480 1.00 0.00 H new ATOM 93 N ASN A 9 1.281 -1.624 3.120 1.00 0.00 N ATOM 94 CA ASN A 9 0.218 -1.785 2.131 1.00 0.00 C ATOM 95 C ASN A 9 -0.591 -3.043 2.412 1.00 0.00 C ATOM 96 O ASN A 9 -1.790 -3.092 2.145 1.00 0.00 O ATOM 97 CB ASN A 9 0.787 -1.835 0.709 1.00 0.00 C ATOM 98 CG ASN A 9 1.272 -0.483 0.219 1.00 0.00 C ATOM 99 OD1 ASN A 9 1.048 0.556 1.010 1.00 0.00 O flip ATOM 100 ND2 ASN A 9 1.836 -0.370 -0.868 1.00 0.00 N flip ATOM 0 H ASN A 9 2.186 -1.999 2.837 1.00 0.00 H new ATOM 0 HA ASN A 9 -0.439 -0.918 2.208 1.00 0.00 H new ATOM 0 HB2 ASN A 9 1.614 -2.545 0.679 1.00 0.00 H new ATOM 0 HB3 ASN A 9 0.021 -2.209 0.030 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.991 -1.193 -1.450 1.00 0.00 H new ATOM 0 HD22 ASN A 9 2.149 0.547 -1.187 1.00 0.00 H new ATOM 107 N VAL A 10 0.065 -4.048 2.979 1.00 0.00 N ATOM 108 CA VAL A 10 -0.607 -5.286 3.345 1.00 0.00 C ATOM 109 C VAL A 10 -1.290 -5.135 4.701 1.00 0.00 C ATOM 110 O VAL A 10 -2.464 -5.476 4.860 1.00 0.00 O ATOM 111 CB VAL A 10 0.381 -6.468 3.395 1.00 0.00 C ATOM 112 CG1 VAL A 10 -0.339 -7.769 3.715 1.00 0.00 C ATOM 113 CG2 VAL A 10 1.135 -6.592 2.083 1.00 0.00 C ATOM 0 H VAL A 10 1.062 -4.029 3.195 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.355 -5.495 2.580 1.00 0.00 H new ATOM 0 HB VAL A 10 1.098 -6.270 4.192 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.382 -8.586 3.744 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.830 -7.684 4.684 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -1.085 -7.970 2.946 1.00 0.00 H new ATOM 0 HG21 VAL A 10 1.827 -7.432 2.139 1.00 0.00 H new ATOM 0 HG22 VAL A 10 0.427 -6.759 1.271 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.693 -5.674 1.896 1.00 0.00 H new ATOM 123 N ASN A 11 -0.546 -4.618 5.675 1.00 0.00 N ATOM 124 CA ASN A 11 -1.082 -4.402 7.017 1.00 0.00 C ATOM 125 C ASN A 11 -2.179 -3.346 6.983 1.00 0.00 C ATOM 126 O ASN A 11 -3.143 -3.409 7.744 1.00 0.00 O ATOM 127 CB ASN A 11 0.023 -3.958 7.987 1.00 0.00 C ATOM 128 CG ASN A 11 1.120 -4.991 8.177 1.00 0.00 C ATOM 129 OD1 ASN A 11 1.032 -6.105 7.468 1.00 0.00 O flip ATOM 130 ND2 ASN A 11 2.050 -4.778 8.954 1.00 0.00 N flip ATOM 0 H ASN A 11 0.429 -4.341 5.561 1.00 0.00 H new ATOM 0 HA ASN A 11 -1.497 -5.347 7.367 1.00 0.00 H new ATOM 0 HB2 ASN A 11 0.467 -3.033 7.619 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -0.424 -3.734 8.955 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.083 -3.907 9.483 1.00 0.00 H new ATOM 0 HD22 ASN A 11 2.788 -5.473 9.069 1.00 0.00 H new ATOM 137 N ASN A 12 -2.016 -2.368 6.098 1.00 0.00 N ATOM 138 CA ASN A 12 -2.983 -1.284 5.943 1.00 0.00 C ATOM 139 C ASN A 12 -3.464 -1.223 4.495 1.00 0.00 C ATOM 140 O ASN A 12 -2.905 -0.491 3.684 1.00 0.00 O ATOM 141 CB ASN A 12 -2.358 0.048 6.359 1.00 0.00 C ATOM 142 CG ASN A 12 -1.780 0.020 7.759 1.00 0.00 C ATOM 143 OD1 ASN A 12 -0.808 -0.685 8.030 1.00 0.00 O ATOM 144 ND2 ASN A 12 -2.370 0.787 8.659 1.00 0.00 N ATOM 0 H ASN A 12 -1.215 -2.303 5.470 1.00 0.00 H new ATOM 0 HA ASN A 12 -3.840 -1.476 6.589 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.571 0.310 5.652 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.113 0.832 6.299 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -2.022 0.809 9.617 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -3.174 1.357 8.395 1.00 0.00 H new ATOM 151 N PRO A 13 -4.404 -2.110 4.116 1.00 0.00 N ATOM 152 CA PRO A 13 -4.798 -2.286 2.712 1.00 0.00 C ATOM 153 C PRO A 13 -5.805 -1.260 2.199 1.00 0.00 C ATOM 154 O PRO A 13 -5.733 -0.845 1.047 1.00 0.00 O ATOM 155 CB PRO A 13 -5.408 -3.686 2.686 1.00 0.00 C ATOM 156 CG PRO A 13 -5.906 -3.920 4.071 1.00 0.00 C ATOM 157 CD PRO A 13 -5.004 -3.140 4.991 1.00 0.00 C ATOM 0 HA PRO A 13 -3.938 -2.150 2.056 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -6.219 -3.749 1.960 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -4.667 -4.433 2.402 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -6.940 -3.591 4.172 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -5.884 -4.982 4.316 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -5.563 -2.690 5.811 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -4.241 -3.778 5.437 1.00 0.00 H new ATOM 165 N HIS A 14 -6.812 -0.949 2.996 1.00 0.00 N ATOM 166 CA HIS A 14 -7.895 -0.091 2.519 1.00 0.00 C ATOM 167 C HIS A 14 -7.706 1.350 2.966 1.00 0.00 C ATOM 168 O HIS A 14 -8.337 2.262 2.437 1.00 0.00 O ATOM 169 CB HIS A 14 -9.254 -0.628 2.977 1.00 0.00 C ATOM 170 CG HIS A 14 -9.419 -0.751 4.464 1.00 0.00 C ATOM 171 ND1 HIS A 14 -9.598 0.333 5.301 1.00 0.00 N ATOM 172 CD2 HIS A 14 -9.430 -1.844 5.263 1.00 0.00 C ATOM 173 CE1 HIS A 14 -9.710 -0.091 6.549 1.00 0.00 C ATOM 174 NE2 HIS A 14 -9.612 -1.406 6.552 1.00 0.00 N ATOM 0 H HIS A 14 -6.907 -1.268 3.960 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.869 -0.103 1.429 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -10.035 0.028 2.593 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.411 -1.608 2.527 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -9.317 -2.870 4.946 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -9.857 0.534 7.418 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -9.663 -2.002 7.378 1.00 0.00 H new ATOM 183 N ILE A 15 -6.800 1.550 3.905 1.00 0.00 N ATOM 184 CA ILE A 15 -6.468 2.878 4.374 1.00 0.00 C ATOM 185 C ILE A 15 -5.169 3.357 3.754 1.00 0.00 C ATOM 186 O ILE A 15 -4.915 4.556 3.660 1.00 0.00 O ATOM 187 CB ILE A 15 -6.313 2.927 5.908 1.00 0.00 C ATOM 188 CG1 ILE A 15 -5.463 1.760 6.438 1.00 0.00 C ATOM 189 CG2 ILE A 15 -7.671 2.949 6.581 1.00 0.00 C ATOM 190 CD1 ILE A 15 -6.234 0.478 6.675 1.00 0.00 C ATOM 0 H ILE A 15 -6.278 0.801 4.360 1.00 0.00 H new ATOM 0 HA ILE A 15 -7.293 3.525 4.077 1.00 0.00 H new ATOM 0 HB ILE A 15 -5.786 3.849 6.153 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.660 1.560 5.728 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -4.993 2.065 7.373 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -7.541 2.984 7.663 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.225 3.829 6.254 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -8.226 2.050 6.311 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.557 -0.290 7.048 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -7.020 0.656 7.409 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -6.681 0.144 5.739 1.00 0.00 H new ATOM 202 N CYS A 16 -4.280 2.413 3.516 1.00 0.00 N ATOM 203 CA CYS A 16 -2.922 2.736 3.127 1.00 0.00 C ATOM 204 C CYS A 16 -2.514 2.010 1.844 1.00 0.00 C ATOM 205 O CYS A 16 -1.376 2.121 1.392 1.00 0.00 O ATOM 206 CB CYS A 16 -1.996 2.353 4.279 1.00 0.00 C ATOM 207 SG CYS A 16 -0.288 2.974 4.136 1.00 0.00 S ATOM 0 H CYS A 16 -4.474 1.414 3.585 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.850 3.804 2.920 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.425 2.726 5.209 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.966 1.266 4.355 1.00 0.00 H new ATOM 212 N GLY A 17 -3.441 1.263 1.262 1.00 0.00 N ATOM 213 CA GLY A 17 -3.137 0.531 0.049 1.00 0.00 C ATOM 214 C GLY A 17 -3.879 1.077 -1.150 1.00 0.00 C ATOM 215 O GLY A 17 -3.283 1.295 -2.206 1.00 0.00 O ATOM 0 H GLY A 17 -4.395 1.151 1.606 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -2.064 0.574 -0.140 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.395 -0.519 0.186 1.00 0.00 H new