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= 1.04 F(o=-0.57,f=1) USER MOD Single : A 10 HIS : no HD1:sc= -0.715 X(o=-0.71,f=-0.55) USER MOD Single : A 11 TYR OH : rot 123:sc= 1.27 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 -3.913 1.340 3.928 1.00 0.00 N ATOM 19 CA CYS A 2 -3.567 0.181 3.050 1.00 0.00 C ATOM 20 C CYS A 2 -2.526 -0.632 3.838 1.00 0.00 C ATOM 21 O CYS A 2 -1.932 -0.120 4.770 1.00 0.00 O ATOM 22 CB CYS A 2 -2.993 0.724 1.751 1.00 0.00 C ATOM 23 SG CYS A 2 -3.070 -0.290 0.255 1.00 0.00 S ATOM 0 HA CYS A 2 -4.421 -0.446 2.795 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.502 1.664 1.536 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.945 0.963 1.931 1.00 0.00 H new ATOM 28 N CYS A 3 -2.327 -1.865 3.447 1.00 0.00 N ATOM 29 CA CYS A 3 -1.333 -2.718 4.175 1.00 0.00 C ATOM 30 C CYS A 3 -0.863 -3.926 3.348 1.00 0.00 C ATOM 31 O CYS A 3 -1.045 -5.070 3.719 1.00 0.00 O ATOM 32 CB CYS A 3 -1.994 -3.176 5.494 1.00 0.00 C ATOM 33 SG CYS A 3 -0.890 -3.843 6.759 1.00 0.00 S ATOM 0 H CYS A 3 -2.802 -2.316 2.665 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.435 -2.132 4.369 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.528 -2.327 5.921 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.739 -3.935 5.257 1.00 0.00 H new ATOM 38 N ASN A 4 -0.265 -3.609 2.231 1.00 0.00 N ATOM 39 CA ASN A 4 0.267 -4.653 1.291 1.00 0.00 C ATOM 40 C ASN A 4 1.653 -4.233 0.754 1.00 0.00 C ATOM 41 O ASN A 4 2.061 -3.103 0.940 1.00 0.00 O ATOM 42 CB ASN A 4 -0.730 -4.816 0.126 1.00 0.00 C ATOM 43 CG ASN A 4 -2.090 -5.252 0.682 1.00 0.00 C ATOM 44 OD1 ASN A 4 -2.313 -6.523 0.876 1.00 0.00 O flip ATOM 45 ND2 ASN A 4 -2.960 -4.445 0.945 1.00 0.00 N flip ATOM 0 H ASN A 4 -0.117 -2.649 1.919 1.00 0.00 H new ATOM 0 HA ASN A 4 0.381 -5.601 1.817 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.830 -3.876 -0.417 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.360 -5.556 -0.584 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -2.794 -3.450 0.796 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -3.856 -4.763 1.314 1.00 0.00 H new ATOM 52 N PRO A 5 2.348 -5.143 0.105 1.00 0.00 N ATOM 53 CA PRO A 5 3.533 -4.797 -0.736 1.00 0.00 C ATOM 54 C PRO A 5 3.021 -3.976 -1.928 1.00 0.00 C ATOM 55 O PRO A 5 3.720 -3.145 -2.476 1.00 0.00 O ATOM 56 CB PRO A 5 4.157 -6.130 -1.153 1.00 0.00 C ATOM 57 CG PRO A 5 3.314 -7.251 -0.513 1.00 0.00 C ATOM 58 CD PRO A 5 2.067 -6.607 0.113 1.00 0.00 C ATOM 0 HA PRO A 5 4.288 -4.200 -0.225 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.165 -6.228 -2.239 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.193 -6.190 -0.820 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.027 -7.988 -1.263 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.893 -7.778 0.246 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.171 -6.841 -0.462 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.900 -6.972 1.126 1.00 0.00 H new ATOM 66 N ALA A 6 1.789 -4.261 -2.270 1.00 0.00 N ATOM 67 CA ALA A 6 1.104 -3.570 -3.403 1.00 0.00 C ATOM 68 C ALA A 6 0.793 -2.133 -2.965 1.00 0.00 C ATOM 69 O ALA A 6 0.720 -1.234 -3.779 1.00 0.00 O ATOM 70 CB ALA A 6 -0.192 -4.319 -3.731 1.00 0.00 C ATOM 0 H ALA A 6 1.217 -4.961 -1.798 1.00 0.00 H new ATOM 0 HA ALA A 6 1.735 -3.554 -4.291 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.700 -3.822 -4.557 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.042 -5.345 -4.013 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.841 -4.323 -2.856 1.00 0.00 H new ATOM 76 N CYS A 7 0.623 -1.976 -1.673 1.00 0.00 N ATOM 77 CA CYS A 7 0.321 -0.644 -1.085 1.00 0.00 C ATOM 78 C CYS A 7 1.560 0.251 -1.068 1.00 0.00 C ATOM 79 O CYS A 7 1.485 1.350 -0.561 1.00 0.00 O ATOM 80 CB CYS A 7 -0.164 -0.827 0.331 1.00 0.00 C ATOM 81 SG CYS A 7 -1.704 -1.726 0.613 1.00 0.00 S ATOM 0 H CYS A 7 0.683 -2.734 -0.993 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.444 -0.167 -1.698 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.623 -1.338 0.886 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.274 0.163 0.773 1.00 0.00 H new ATOM 86 N GLY A 8 2.652 -0.234 -1.611 1.00 0.00 N ATOM 87 CA GLY A 8 3.930 0.554 -1.655 1.00 0.00 C ATOM 88 C GLY A 8 3.712 2.056 -1.936 1.00 0.00 C ATOM 89 O GLY A 8 4.471 2.891 -1.483 1.00 0.00 O ATOM 0 H GLY A 8 2.714 -1.160 -2.034 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.451 0.441 -0.704 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.579 0.138 -2.426 1.00 0.00 H new ATOM 93 N ARG A 9 2.671 2.334 -2.678 1.00 0.00 N ATOM 94 CA ARG A 9 2.302 3.726 -3.051 1.00 0.00 C ATOM 95 C ARG A 9 1.566 4.474 -1.922 1.00 0.00 C ATOM 96 O ARG A 9 1.896 5.607 -1.626 1.00 0.00 O ATOM 97 CB ARG A 9 1.412 3.650 -4.296 1.00 0.00 C ATOM 98 CG ARG A 9 2.113 2.943 -5.466 1.00 0.00 C ATOM 99 CD ARG A 9 3.270 3.801 -5.960 1.00 0.00 C ATOM 100 NE ARG A 9 3.904 3.117 -7.128 1.00 0.00 N ATOM 101 CZ ARG A 9 4.961 3.614 -7.720 1.00 0.00 C ATOM 102 NH1 ARG A 9 5.494 4.732 -7.302 1.00 0.00 N ATOM 103 NH2 ARG A 9 5.460 2.961 -8.734 1.00 0.00 N ATOM 0 H ARG A 9 2.041 1.624 -3.052 1.00 0.00 H new ATOM 0 HA ARG A 9 3.215 4.289 -3.243 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.492 3.119 -4.051 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.128 4.657 -4.600 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.480 1.967 -5.147 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.405 2.768 -6.276 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.912 4.789 -6.249 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.000 3.946 -5.164 1.00 0.00 H new ATOM 0 HE ARG A 9 3.504 2.244 -7.472 1.00 0.00 H new ATOM 0 HH11 ARG A 9 5.087 5.226 -6.508 1.00 0.00 H new ATOM 0 HH12 ARG A 9 6.317 5.111 -7.770 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.027 2.091 -9.043 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.283 3.321 -9.217 1.00 0.00 H new ATOM 117 N HIS A 10 0.596 3.818 -1.331 1.00 0.00 N ATOM 118 CA HIS A 10 -0.207 4.426 -0.221 1.00 0.00 C ATOM 119 C HIS A 10 -0.278 3.521 1.032 1.00 0.00 C ATOM 120 O HIS A 10 -1.306 3.366 1.661 1.00 0.00 O ATOM 121 CB HIS A 10 -1.601 4.716 -0.831 1.00 0.00 C ATOM 122 CG HIS A 10 -2.541 5.349 0.197 1.00 0.00 C ATOM 123 ND1 HIS A 10 -2.437 6.536 0.696 1.00 0.00 N ATOM 124 CD2 HIS A 10 -3.663 4.818 0.799 1.00 0.00 C ATOM 125 CE1 HIS A 10 -3.403 6.738 1.535 1.00 0.00 C ATOM 126 NE2 HIS A 10 -4.191 5.694 1.631 1.00 0.00 N ATOM 0 H HIS A 10 0.321 2.867 -1.576 1.00 0.00 H new ATOM 0 HA HIS A 10 0.259 5.339 0.148 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.494 5.383 -1.687 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.037 3.789 -1.202 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.053 3.828 0.615 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.543 7.655 2.088 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.021 5.585 2.214 1.00 0.00 H new ATOM 134 N TYR A 11 0.847 2.943 1.358 1.00 0.00 N ATOM 135 CA TYR A 11 0.942 2.040 2.552 1.00 0.00 C ATOM 136 C TYR A 11 0.851 2.886 3.815 1.00 0.00 C ATOM 137 O TYR A 11 1.197 4.051 3.816 1.00 0.00 O ATOM 138 CB TYR A 11 2.276 1.305 2.509 1.00 0.00 C ATOM 139 CG TYR A 11 2.555 0.433 3.743 1.00 0.00 C ATOM 140 CD1 TYR A 11 3.169 0.978 4.856 1.00 0.00 C ATOM 141 CD2 TYR A 11 2.215 -0.905 3.755 1.00 0.00 C ATOM 142 CE1 TYR A 11 3.439 0.199 5.959 1.00 0.00 C ATOM 143 CE2 TYR A 11 2.486 -1.683 4.859 1.00 0.00 C ATOM 144 CZ TYR A 11 3.100 -1.137 5.969 1.00 0.00 C ATOM 145 OH TYR A 11 3.376 -1.914 7.076 1.00 0.00 O ATOM 0 H TYR A 11 1.720 3.057 0.842 1.00 0.00 H new ATOM 0 HA TYR A 11 0.131 1.312 2.546 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.303 0.675 1.620 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.078 2.036 2.406 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.439 2.024 4.860 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.734 -1.344 2.894 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.919 0.637 6.821 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.216 -2.729 4.856 1.00 0.00 H new ATOM 0 HH TYR A 11 2.547 -2.321 7.404 1.00 0.00 H new ATOM 155 N SER A 12 0.387 2.240 4.849 1.00 0.00 N ATOM 156 CA SER A 12 0.225 2.918 6.172 1.00 0.00 C ATOM 157 C SER A 12 -0.221 1.904 7.234 1.00 0.00 C ATOM 158 O SER A 12 -1.349 1.930 7.690 1.00 0.00 O ATOM 159 CB SER A 12 -0.824 4.046 6.014 1.00 0.00 C ATOM 160 OG SER A 12 -0.859 4.696 7.277 1.00 0.00 O ATOM 0 H SER A 12 0.109 1.259 4.836 1.00 0.00 H new ATOM 0 HA SER A 12 1.174 3.344 6.497 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.542 4.739 5.221 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.802 3.642 5.751 1.00 0.00 H new ATOM 0 HG SER A 12 -1.508 5.430 7.249 1.00 0.00 H new ATOM 166 N CYS A 13 0.684 1.030 7.600 1.00 0.00 N ATOM 167 CA CYS A 13 0.351 -0.002 8.631 1.00 0.00 C ATOM 168 C CYS A 13 1.633 -0.575 9.253 1.00 0.00 C ATOM 169 O CYS A 13 1.638 -1.623 9.869 1.00 0.00 O ATOM 170 CB CYS A 13 -0.460 -1.111 7.953 1.00 0.00 C ATOM 171 SG CYS A 13 0.403 -2.300 6.902 1.00 0.00 S ATOM 0 H CYS A 13 1.634 0.986 7.232 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.233 0.448 9.434 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.971 -1.672 8.736 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.231 -0.634 7.348 1.00 0.00 H new