USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=3 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 :FLIP amide:sc= 0.87 F(o=-0.75,f=0.87) USER MOD Single : A 10 HIS : no HD1:sc= -0.751 X(o=-0.75,f=-0.66) USER MOD Single : A 11 TYR OH : rot -53:sc= 1.37 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 -3.920 1.379 3.876 1.00 0.00 N ATOM 19 CA CYS A 2 -3.555 0.170 3.081 1.00 0.00 C ATOM 20 C CYS A 2 -2.528 -0.635 3.897 1.00 0.00 C ATOM 21 O CYS A 2 -1.982 -0.125 4.859 1.00 0.00 O ATOM 22 CB CYS A 2 -2.972 0.659 1.780 1.00 0.00 C ATOM 23 SG CYS A 2 -3.130 -0.347 0.287 1.00 0.00 S ATOM 0 HA CYS A 2 -4.408 -0.475 2.870 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.422 1.629 1.567 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.908 0.830 1.945 1.00 0.00 H new ATOM 28 N CYS A 3 -2.288 -1.861 3.497 1.00 0.00 N ATOM 29 CA CYS A 3 -1.306 -2.708 4.247 1.00 0.00 C ATOM 30 C CYS A 3 -0.787 -3.899 3.418 1.00 0.00 C ATOM 31 O CYS A 3 -0.952 -5.048 3.783 1.00 0.00 O ATOM 32 CB CYS A 3 -1.998 -3.197 5.538 1.00 0.00 C ATOM 33 SG CYS A 3 -0.924 -3.950 6.782 1.00 0.00 S ATOM 0 H CYS A 3 -2.725 -2.309 2.691 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.427 -2.107 4.479 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.510 -2.350 5.995 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.764 -3.922 5.263 1.00 0.00 H new ATOM 38 N ASN A 4 -0.170 -3.571 2.314 1.00 0.00 N ATOM 39 CA ASN A 4 0.400 -4.611 1.390 1.00 0.00 C ATOM 40 C ASN A 4 1.768 -4.159 0.831 1.00 0.00 C ATOM 41 O ASN A 4 2.145 -3.014 0.986 1.00 0.00 O ATOM 42 CB ASN A 4 -0.596 -4.839 0.234 1.00 0.00 C ATOM 43 CG ASN A 4 -1.930 -5.335 0.805 1.00 0.00 C ATOM 44 OD1 ASN A 4 -2.072 -6.606 1.058 1.00 0.00 O flip ATOM 45 ND2 ASN A 4 -2.851 -4.573 1.026 1.00 0.00 N flip ATOM 0 H ASN A 4 -0.032 -2.609 2.003 1.00 0.00 H new ATOM 0 HA ASN A 4 0.555 -5.539 1.941 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.746 -3.912 -0.320 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.194 -5.569 -0.469 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -2.747 -3.577 0.831 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -3.728 -4.929 1.407 1.00 0.00 H new ATOM 52 N PRO A 5 2.487 -5.061 0.194 1.00 0.00 N ATOM 53 CA PRO A 5 3.649 -4.697 -0.671 1.00 0.00 C ATOM 54 C PRO A 5 3.097 -3.935 -1.884 1.00 0.00 C ATOM 55 O PRO A 5 3.756 -3.092 -2.459 1.00 0.00 O ATOM 56 CB PRO A 5 4.321 -6.018 -1.050 1.00 0.00 C ATOM 57 CG PRO A 5 3.521 -7.150 -0.375 1.00 0.00 C ATOM 58 CD PRO A 5 2.256 -6.534 0.243 1.00 0.00 C ATOM 0 HA PRO A 5 4.384 -4.054 -0.188 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.331 -6.147 -2.132 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.359 -6.030 -0.718 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.255 -7.916 -1.104 1.00 0.00 H new ATOM 0 HG3 PRO A 5 4.122 -7.636 0.393 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.365 -6.814 -0.319 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.108 -6.877 1.267 1.00 0.00 H new ATOM 66 N ALA A 6 1.878 -4.285 -2.213 1.00 0.00 N ATOM 67 CA ALA A 6 1.159 -3.659 -3.362 1.00 0.00 C ATOM 68 C ALA A 6 0.779 -2.229 -2.961 1.00 0.00 C ATOM 69 O ALA A 6 0.651 -1.355 -3.796 1.00 0.00 O ATOM 70 CB ALA A 6 -0.099 -4.479 -3.668 1.00 0.00 C ATOM 0 H ALA A 6 1.339 -4.997 -1.719 1.00 0.00 H new ATOM 0 HA ALA A 6 1.788 -3.636 -4.252 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.631 -4.029 -4.506 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.185 -5.500 -3.924 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.747 -4.492 -2.792 1.00 0.00 H new ATOM 76 N CYS A 7 0.614 -2.048 -1.672 1.00 0.00 N ATOM 77 CA CYS A 7 0.248 -0.723 -1.107 1.00 0.00 C ATOM 78 C CYS A 7 1.448 0.226 -1.099 1.00 0.00 C ATOM 79 O CYS A 7 1.332 1.317 -0.580 1.00 0.00 O ATOM 80 CB CYS A 7 -0.236 -0.902 0.308 1.00 0.00 C ATOM 81 SG CYS A 7 -1.773 -1.802 0.604 1.00 0.00 S ATOM 0 H CYS A 7 0.722 -2.786 -0.976 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.535 -0.292 -1.731 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.553 -1.408 0.863 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.347 0.090 0.745 1.00 0.00 H new ATOM 86 N GLY A 8 2.552 -0.208 -1.661 1.00 0.00 N ATOM 87 CA GLY A 8 3.796 0.632 -1.718 1.00 0.00 C ATOM 88 C GLY A 8 3.523 2.133 -1.944 1.00 0.00 C ATOM 89 O GLY A 8 4.258 2.978 -1.469 1.00 0.00 O ATOM 0 H GLY A 8 2.646 -1.128 -2.092 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.349 0.509 -0.787 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.436 0.264 -2.520 1.00 0.00 H new ATOM 93 N ARG A 9 2.465 2.404 -2.666 1.00 0.00 N ATOM 94 CA ARG A 9 2.050 3.798 -2.983 1.00 0.00 C ATOM 95 C ARG A 9 1.337 4.493 -1.806 1.00 0.00 C ATOM 96 O ARG A 9 1.662 5.617 -1.477 1.00 0.00 O ATOM 97 CB ARG A 9 1.118 3.739 -4.202 1.00 0.00 C ATOM 98 CG ARG A 9 1.792 3.082 -5.417 1.00 0.00 C ATOM 99 CD ARG A 9 2.920 3.980 -5.919 1.00 0.00 C ATOM 100 NE ARG A 9 3.533 3.359 -7.136 1.00 0.00 N ATOM 101 CZ ARG A 9 2.981 3.463 -8.321 1.00 0.00 C ATOM 102 NH1 ARG A 9 1.862 4.120 -8.483 1.00 0.00 N ATOM 103 NH2 ARG A 9 3.583 2.893 -9.327 1.00 0.00 N ATOM 0 H ARG A 9 1.854 1.689 -3.060 1.00 0.00 H new ATOM 0 HA ARG A 9 2.942 4.389 -3.189 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.218 3.182 -3.942 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.803 4.749 -4.465 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.186 2.103 -5.143 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.061 2.921 -6.209 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.535 4.972 -6.156 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.673 4.108 -5.142 1.00 0.00 H new ATOM 0 HE ARG A 9 4.406 2.840 -7.040 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.408 4.559 -7.682 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.443 4.193 -9.410 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.456 2.386 -9.178 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.181 2.954 -10.263 1.00 0.00 H new ATOM 117 N HIS A 10 0.393 3.802 -1.213 1.00 0.00 N ATOM 118 CA HIS A 10 -0.385 4.357 -0.058 1.00 0.00 C ATOM 119 C HIS A 10 -0.383 3.421 1.171 1.00 0.00 C ATOM 120 O HIS A 10 -1.376 3.240 1.849 1.00 0.00 O ATOM 121 CB HIS A 10 -1.814 4.624 -0.605 1.00 0.00 C ATOM 122 CG HIS A 10 -2.750 5.153 0.487 1.00 0.00 C ATOM 123 ND1 HIS A 10 -2.644 6.284 1.101 1.00 0.00 N ATOM 124 CD2 HIS A 10 -3.869 4.562 1.042 1.00 0.00 C ATOM 125 CE1 HIS A 10 -3.604 6.399 1.962 1.00 0.00 C ATOM 126 NE2 HIS A 10 -4.391 5.350 1.960 1.00 0.00 N ATOM 0 H HIS A 10 0.123 2.857 -1.486 1.00 0.00 H new ATOM 0 HA HIS A 10 0.071 5.274 0.315 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.762 5.345 -1.421 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.223 3.703 -1.020 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.259 3.594 0.764 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.740 7.256 2.605 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.216 5.183 2.536 1.00 0.00 H new ATOM 134 N TYR A 11 0.761 2.846 1.427 1.00 0.00 N ATOM 135 CA TYR A 11 0.909 1.916 2.594 1.00 0.00 C ATOM 136 C TYR A 11 0.881 2.735 3.874 1.00 0.00 C ATOM 137 O TYR A 11 1.253 3.893 3.887 1.00 0.00 O ATOM 138 CB TYR A 11 2.233 1.179 2.483 1.00 0.00 C ATOM 139 CG TYR A 11 2.541 0.267 3.681 1.00 0.00 C ATOM 140 CD1 TYR A 11 2.130 -1.051 3.688 1.00 0.00 C ATOM 141 CD2 TYR A 11 3.251 0.751 4.764 1.00 0.00 C ATOM 142 CE1 TYR A 11 2.426 -1.870 4.756 1.00 0.00 C ATOM 143 CE2 TYR A 11 3.546 -0.068 5.831 1.00 0.00 C ATOM 144 CZ TYR A 11 3.137 -1.383 5.834 1.00 0.00 C ATOM 145 OH TYR A 11 3.438 -2.204 6.902 1.00 0.00 O ATOM 0 H TYR A 11 1.609 2.979 0.876 1.00 0.00 H new ATOM 0 HA TYR A 11 0.096 1.190 2.604 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.228 0.578 1.574 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.036 1.909 2.379 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.572 -1.443 2.850 1.00 0.00 H new ATOM 0 HD2 TYR A 11 3.577 1.781 4.773 1.00 0.00 H new ATOM 0 HE1 TYR A 11 2.100 -2.899 4.749 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.101 0.323 6.671 1.00 0.00 H new ATOM 0 HH TYR A 11 2.616 -2.620 7.237 1.00 0.00 H new ATOM 155 N SER A 12 0.436 2.079 4.910 1.00 0.00 N ATOM 156 CA SER A 12 0.340 2.742 6.247 1.00 0.00 C ATOM 157 C SER A 12 -0.064 1.725 7.322 1.00 0.00 C ATOM 158 O SER A 12 -1.166 1.763 7.837 1.00 0.00 O ATOM 159 CB SER A 12 -0.706 3.881 6.144 1.00 0.00 C ATOM 160 OG SER A 12 -0.682 4.522 7.413 1.00 0.00 O ATOM 0 H SER A 12 0.132 1.106 4.890 1.00 0.00 H new ATOM 0 HA SER A 12 1.308 3.153 6.535 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.452 4.578 5.345 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.697 3.487 5.920 1.00 0.00 H new ATOM 0 HG SER A 12 -1.325 5.261 7.418 1.00 0.00 H new ATOM 166 N CYS A 13 0.842 0.835 7.636 1.00 0.00 N ATOM 167 CA CYS A 13 0.537 -0.195 8.676 1.00 0.00 C ATOM 168 C CYS A 13 1.830 -0.801 9.240 1.00 0.00 C ATOM 169 O CYS A 13 1.826 -1.819 9.903 1.00 0.00 O ATOM 170 CB CYS A 13 -0.332 -1.280 8.032 1.00 0.00 C ATOM 171 SG CYS A 13 0.456 -2.487 6.943 1.00 0.00 S ATOM 0 H CYS A 13 1.772 0.776 7.222 1.00 0.00 H new ATOM 0 HA CYS A 13 0.005 0.265 9.508 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.824 -1.830 8.835 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.115 -0.781 7.461 1.00 0.00 H new