USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 71 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 ASN : amide:sc= 0.217 K(o=0.22,f=-0.32) USER MOD Single : A 10 HIS : no HD1:sc= -0.7 X(o=-0.7,f=-0.54) USER MOD Single : A 11 TYR OH : rot 121:sc= 1.33 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 -3.896 1.356 3.952 1.00 0.00 N ATOM 19 CA CYS A 2 -3.550 0.181 3.091 1.00 0.00 C ATOM 20 C CYS A 2 -2.501 -0.632 3.866 1.00 0.00 C ATOM 21 O CYS A 2 -1.904 -0.125 4.799 1.00 0.00 O ATOM 22 CB CYS A 2 -2.991 0.715 1.782 1.00 0.00 C ATOM 23 SG CYS A 2 -3.083 -0.299 0.288 1.00 0.00 S ATOM 0 HA CYS A 2 -4.406 -0.454 2.863 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.501 1.655 1.570 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.941 0.953 1.950 1.00 0.00 H new ATOM 28 N CYS A 3 -2.296 -1.865 3.466 1.00 0.00 N ATOM 29 CA CYS A 3 -1.295 -2.718 4.183 1.00 0.00 C ATOM 30 C CYS A 3 -0.822 -3.923 3.351 1.00 0.00 C ATOM 31 O CYS A 3 -0.990 -5.067 3.729 1.00 0.00 O ATOM 32 CB CYS A 3 -1.944 -3.183 5.504 1.00 0.00 C ATOM 33 SG CYS A 3 -0.822 -3.861 6.748 1.00 0.00 S ATOM 0 H CYS A 3 -2.772 -2.313 2.683 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.398 -2.127 4.371 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.471 -2.336 5.943 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.694 -3.939 5.270 1.00 0.00 H new ATOM 38 N ASN A 4 -0.236 -3.607 2.228 1.00 0.00 N ATOM 39 CA ASN A 4 0.294 -4.652 1.289 1.00 0.00 C ATOM 40 C ASN A 4 1.674 -4.228 0.740 1.00 0.00 C ATOM 41 O ASN A 4 2.077 -3.095 0.916 1.00 0.00 O ATOM 42 CB ASN A 4 -0.712 -4.827 0.131 1.00 0.00 C ATOM 43 CG ASN A 4 -2.069 -5.272 0.693 1.00 0.00 C ATOM 44 OD1 ASN A 4 -2.196 -6.329 1.280 1.00 0.00 O ATOM 45 ND2 ASN A 4 -3.108 -4.498 0.537 1.00 0.00 N ATOM 0 H ASN A 4 -0.097 -2.648 1.910 1.00 0.00 H new ATOM 0 HA ASN A 4 0.416 -5.597 1.818 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.822 -3.889 -0.414 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.341 -5.566 -0.579 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -4.016 -4.782 0.906 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -3.013 -3.609 0.046 1.00 0.00 H new ATOM 52 N PRO A 5 2.369 -5.137 0.089 1.00 0.00 N ATOM 53 CA PRO A 5 3.546 -4.789 -0.762 1.00 0.00 C ATOM 54 C PRO A 5 3.020 -3.966 -1.946 1.00 0.00 C ATOM 55 O PRO A 5 3.708 -3.129 -2.496 1.00 0.00 O ATOM 56 CB PRO A 5 4.167 -6.121 -1.188 1.00 0.00 C ATOM 57 CG PRO A 5 3.340 -7.243 -0.529 1.00 0.00 C ATOM 58 CD PRO A 5 2.095 -6.602 0.105 1.00 0.00 C ATOM 0 HA PRO A 5 4.307 -4.193 -0.258 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.155 -6.221 -2.273 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.209 -6.177 -0.874 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.050 -7.989 -1.269 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.931 -7.758 0.228 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.195 -6.842 -0.461 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.938 -6.964 1.121 1.00 0.00 H new ATOM 66 N ALA A 6 1.787 -4.258 -2.280 1.00 0.00 N ATOM 67 CA ALA A 6 1.089 -3.566 -3.404 1.00 0.00 C ATOM 68 C ALA A 6 0.785 -2.131 -2.959 1.00 0.00 C ATOM 69 O ALA A 6 0.718 -1.226 -3.767 1.00 0.00 O ATOM 70 CB ALA A 6 -0.211 -4.315 -3.719 1.00 0.00 C ATOM 0 H ALA A 6 1.223 -4.965 -1.808 1.00 0.00 H new ATOM 0 HA ALA A 6 1.709 -3.549 -4.301 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.728 -3.817 -4.539 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.020 -5.341 -4.006 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.851 -4.320 -2.837 1.00 0.00 H new ATOM 76 N CYS A 7 0.615 -1.980 -1.666 1.00 0.00 N ATOM 77 CA CYS A 7 0.317 -0.652 -1.069 1.00 0.00 C ATOM 78 C CYS A 7 1.563 0.235 -1.044 1.00 0.00 C ATOM 79 O CYS A 7 1.501 1.325 -0.515 1.00 0.00 O ATOM 80 CB CYS A 7 -0.172 -0.837 0.345 1.00 0.00 C ATOM 81 SG CYS A 7 -1.712 -1.736 0.629 1.00 0.00 S ATOM 0 H CYS A 7 0.673 -2.742 -0.991 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.446 -0.170 -1.680 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.614 -1.348 0.901 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.283 0.153 0.787 1.00 0.00 H new ATOM 86 N GLY A 8 2.650 -0.245 -1.603 1.00 0.00 N ATOM 87 CA GLY A 8 3.929 0.538 -1.640 1.00 0.00 C ATOM 88 C GLY A 8 3.720 2.034 -1.951 1.00 0.00 C ATOM 89 O GLY A 8 4.520 2.869 -1.577 1.00 0.00 O ATOM 0 H GLY A 8 2.706 -1.163 -2.043 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.434 0.441 -0.679 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.589 0.107 -2.392 1.00 0.00 H new ATOM 93 N ARG A 9 2.635 2.308 -2.631 1.00 0.00 N ATOM 94 CA ARG A 9 2.256 3.690 -3.026 1.00 0.00 C ATOM 95 C ARG A 9 1.548 4.451 -1.890 1.00 0.00 C ATOM 96 O ARG A 9 1.907 5.573 -1.588 1.00 0.00 O ATOM 97 CB ARG A 9 1.331 3.584 -4.246 1.00 0.00 C ATOM 98 CG ARG A 9 1.929 2.702 -5.350 1.00 0.00 C ATOM 99 CD ARG A 9 3.228 3.314 -5.860 1.00 0.00 C ATOM 100 NE ARG A 9 3.853 2.372 -6.842 1.00 0.00 N ATOM 101 CZ ARG A 9 4.486 1.295 -6.447 1.00 0.00 C ATOM 102 NH1 ARG A 9 4.591 1.008 -5.175 1.00 0.00 N ATOM 103 NH2 ARG A 9 5.006 0.522 -7.359 1.00 0.00 N ATOM 0 H ARG A 9 1.973 1.596 -2.939 1.00 0.00 H new ATOM 0 HA ARG A 9 3.159 4.254 -3.259 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.369 3.174 -3.937 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.140 4.581 -4.643 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.116 1.700 -4.965 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.219 2.600 -6.170 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.032 4.276 -6.333 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.909 3.500 -5.030 1.00 0.00 H new ATOM 0 HE ARG A 9 3.784 2.573 -7.840 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.177 1.626 -4.477 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.087 0.166 -4.881 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.913 0.764 -8.346 1.00 0.00 H new ATOM 0 HH22 ARG A 9 5.506 -0.324 -7.086 1.00 0.00 H new ATOM 117 N HIS A 10 0.566 3.812 -1.304 1.00 0.00 N ATOM 118 CA HIS A 10 -0.225 4.425 -0.187 1.00 0.00 C ATOM 119 C HIS A 10 -0.288 3.518 1.065 1.00 0.00 C ATOM 120 O HIS A 10 -1.312 3.367 1.703 1.00 0.00 O ATOM 121 CB HIS A 10 -1.624 4.724 -0.781 1.00 0.00 C ATOM 122 CG HIS A 10 -2.549 5.359 0.257 1.00 0.00 C ATOM 123 ND1 HIS A 10 -2.431 6.543 0.761 1.00 0.00 N ATOM 124 CD2 HIS A 10 -3.672 4.835 0.867 1.00 0.00 C ATOM 125 CE1 HIS A 10 -3.388 6.748 1.610 1.00 0.00 C ATOM 126 NE2 HIS A 10 -4.184 5.711 1.708 1.00 0.00 N ATOM 0 H HIS A 10 0.271 2.869 -1.558 1.00 0.00 H new ATOM 0 HA HIS A 10 0.249 5.337 0.176 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.522 5.392 -1.636 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.069 3.800 -1.150 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.073 3.849 0.681 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.515 7.663 2.170 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.009 5.606 2.299 1.00 0.00 H new ATOM 134 N TYR A 11 0.837 2.934 1.379 1.00 0.00 N ATOM 135 CA TYR A 11 0.937 2.028 2.572 1.00 0.00 C ATOM 136 C TYR A 11 0.764 2.860 3.836 1.00 0.00 C ATOM 137 O TYR A 11 1.036 4.046 3.842 1.00 0.00 O ATOM 138 CB TYR A 11 2.304 1.358 2.564 1.00 0.00 C ATOM 139 CG TYR A 11 2.580 0.471 3.787 1.00 0.00 C ATOM 140 CD1 TYR A 11 3.164 1.005 4.919 1.00 0.00 C ATOM 141 CD2 TYR A 11 2.266 -0.874 3.765 1.00 0.00 C ATOM 142 CE1 TYR A 11 3.433 0.209 6.010 1.00 0.00 C ATOM 143 CE2 TYR A 11 2.536 -1.669 4.857 1.00 0.00 C ATOM 144 CZ TYR A 11 3.121 -1.134 5.988 1.00 0.00 C ATOM 145 OH TYR A 11 3.392 -1.934 7.079 1.00 0.00 O ATOM 0 H TYR A 11 1.705 3.045 0.856 1.00 0.00 H new ATOM 0 HA TYR A 11 0.162 1.262 2.540 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.393 0.752 1.663 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.073 2.128 2.508 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.412 2.056 4.949 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.807 -1.304 2.887 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.891 0.639 6.888 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.288 -2.720 4.829 1.00 0.00 H new ATOM 0 HH TYR A 11 2.559 -2.332 7.408 1.00 0.00 H new ATOM 155 N SER A 12 0.321 2.192 4.864 1.00 0.00 N ATOM 156 CA SER A 12 0.094 2.874 6.176 1.00 0.00 C ATOM 157 C SER A 12 -0.286 1.852 7.256 1.00 0.00 C ATOM 158 O SER A 12 -1.402 1.836 7.742 1.00 0.00 O ATOM 159 CB SER A 12 -1.034 3.919 5.984 1.00 0.00 C ATOM 160 OG SER A 12 -1.139 4.584 7.235 1.00 0.00 O ATOM 0 H SER A 12 0.104 1.195 4.855 1.00 0.00 H new ATOM 0 HA SER A 12 1.007 3.370 6.505 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.791 4.619 5.185 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.974 3.439 5.713 1.00 0.00 H new ATOM 0 HG SER A 12 -1.840 5.267 7.185 1.00 0.00 H new ATOM 166 N CYS A 13 0.662 1.018 7.603 1.00 0.00 N ATOM 167 CA CYS A 13 0.397 -0.017 8.650 1.00 0.00 C ATOM 168 C CYS A 13 1.719 -0.538 9.235 1.00 0.00 C ATOM 169 O CYS A 13 1.812 -1.639 9.739 1.00 0.00 O ATOM 170 CB CYS A 13 -0.401 -1.157 8.002 1.00 0.00 C ATOM 171 SG CYS A 13 0.457 -2.308 6.905 1.00 0.00 S ATOM 0 H CYS A 13 1.603 1.008 7.209 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.176 0.415 9.471 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.853 -1.741 8.804 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.217 -0.708 7.436 1.00 0.00 H new