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= -0.336 X(o=-0.34,f=-0.28) USER MOD Single : A 10 HIS : no HD1:sc= -2.38 K(o=-2.4,f=-7.5!) USER MOD Single : A 11 TYR OH : rot 122:sc= 1.22 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 -3.927 1.293 3.959 1.00 0.00 N ATOM 19 CA CYS A 2 -3.569 0.144 3.074 1.00 0.00 C ATOM 20 C CYS A 2 -2.505 -0.649 3.845 1.00 0.00 C ATOM 21 O CYS A 2 -1.890 -0.122 4.756 1.00 0.00 O ATOM 22 CB CYS A 2 -3.021 0.705 1.772 1.00 0.00 C ATOM 23 SG CYS A 2 -3.079 -0.307 0.275 1.00 0.00 S ATOM 0 HA CYS A 2 -4.413 -0.500 2.827 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.558 1.630 1.563 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.979 0.974 1.945 1.00 0.00 H new ATOM 28 N CYS A 3 -2.308 -1.886 3.465 1.00 0.00 N ATOM 29 CA CYS A 3 -1.291 -2.725 4.178 1.00 0.00 C ATOM 30 C CYS A 3 -0.836 -3.939 3.350 1.00 0.00 C ATOM 31 O CYS A 3 -0.995 -5.080 3.742 1.00 0.00 O ATOM 32 CB CYS A 3 -1.921 -3.167 5.516 1.00 0.00 C ATOM 33 SG CYS A 3 -0.792 -3.800 6.776 1.00 0.00 S ATOM 0 H CYS A 3 -2.800 -2.349 2.701 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.389 -2.137 4.346 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.458 -2.316 5.937 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.662 -3.938 5.305 1.00 0.00 H new ATOM 38 N ASN A 4 -0.277 -3.631 2.212 1.00 0.00 N ATOM 39 CA ASN A 4 0.235 -4.675 1.263 1.00 0.00 C ATOM 40 C ASN A 4 1.611 -4.254 0.702 1.00 0.00 C ATOM 41 O ASN A 4 2.025 -3.126 0.886 1.00 0.00 O ATOM 42 CB ASN A 4 -0.783 -4.838 0.112 1.00 0.00 C ATOM 43 CG ASN A 4 -2.117 -5.362 0.665 1.00 0.00 C ATOM 44 OD1 ASN A 4 -2.449 -6.521 0.515 1.00 0.00 O ATOM 45 ND2 ASN A 4 -2.911 -4.550 1.308 1.00 0.00 N ATOM 0 H ASN A 4 -0.148 -2.673 1.887 1.00 0.00 H new ATOM 0 HA ASN A 4 0.355 -5.624 1.786 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.937 -3.881 -0.387 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.393 -5.529 -0.635 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -3.798 -4.891 1.678 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -2.644 -3.575 1.441 1.00 0.00 H new ATOM 52 N PRO A 5 2.293 -5.161 0.034 1.00 0.00 N ATOM 53 CA PRO A 5 3.469 -4.814 -0.819 1.00 0.00 C ATOM 54 C PRO A 5 2.949 -3.966 -1.987 1.00 0.00 C ATOM 55 O PRO A 5 3.648 -3.130 -2.527 1.00 0.00 O ATOM 56 CB PRO A 5 4.072 -6.147 -1.269 1.00 0.00 C ATOM 57 CG PRO A 5 3.235 -7.268 -0.623 1.00 0.00 C ATOM 58 CD PRO A 5 2.002 -6.623 0.030 1.00 0.00 C ATOM 0 HA PRO A 5 4.239 -4.235 -0.310 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.053 -6.230 -2.356 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.115 -6.220 -0.962 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.931 -7.998 -1.374 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.825 -7.803 0.121 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.095 -6.844 -0.533 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.849 -6.998 1.042 1.00 0.00 H new ATOM 66 N ALA A 6 1.711 -4.234 -2.321 1.00 0.00 N ATOM 67 CA ALA A 6 1.020 -3.513 -3.432 1.00 0.00 C ATOM 68 C ALA A 6 0.755 -2.072 -2.976 1.00 0.00 C ATOM 69 O ALA A 6 0.708 -1.159 -3.777 1.00 0.00 O ATOM 70 CB ALA A 6 -0.302 -4.225 -3.741 1.00 0.00 C ATOM 0 H ALA A 6 1.138 -4.940 -1.858 1.00 0.00 H new ATOM 0 HA ALA A 6 1.634 -3.504 -4.332 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.814 -3.706 -4.551 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -0.100 -5.254 -4.040 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.933 -4.222 -2.852 1.00 0.00 H new ATOM 76 N CYS A 7 0.593 -1.928 -1.682 1.00 0.00 N ATOM 77 CA CYS A 7 0.332 -0.598 -1.070 1.00 0.00 C ATOM 78 C CYS A 7 1.597 0.262 -1.047 1.00 0.00 C ATOM 79 O CYS A 7 1.550 1.364 -0.542 1.00 0.00 O ATOM 80 CB CYS A 7 -0.151 -0.796 0.344 1.00 0.00 C ATOM 81 SG CYS A 7 -1.681 -1.714 0.620 1.00 0.00 S ATOM 0 H CYS A 7 0.633 -2.698 -1.014 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.421 -0.086 -1.668 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.641 -1.302 0.896 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.272 0.190 0.792 1.00 0.00 H new ATOM 86 N GLY A 8 2.681 -0.251 -1.583 1.00 0.00 N ATOM 87 CA GLY A 8 3.981 0.499 -1.619 1.00 0.00 C ATOM 88 C GLY A 8 3.819 2.005 -1.910 1.00 0.00 C ATOM 89 O GLY A 8 4.618 2.814 -1.479 1.00 0.00 O ATOM 0 H GLY A 8 2.720 -1.178 -2.006 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.489 0.375 -0.662 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.624 0.058 -2.380 1.00 0.00 H new ATOM 93 N ARG A 9 2.777 2.318 -2.637 1.00 0.00 N ATOM 94 CA ARG A 9 2.451 3.717 -3.021 1.00 0.00 C ATOM 95 C ARG A 9 1.671 4.467 -1.924 1.00 0.00 C ATOM 96 O ARG A 9 1.983 5.601 -1.613 1.00 0.00 O ATOM 97 CB ARG A 9 1.621 3.657 -4.304 1.00 0.00 C ATOM 98 CG ARG A 9 2.333 2.866 -5.409 1.00 0.00 C ATOM 99 CD ARG A 9 3.595 3.605 -5.842 1.00 0.00 C ATOM 100 NE ARG A 9 4.332 2.761 -6.833 1.00 0.00 N ATOM 101 CZ ARG A 9 5.051 1.730 -6.455 1.00 0.00 C ATOM 102 NH1 ARG A 9 5.143 1.407 -5.191 1.00 0.00 N ATOM 103 NH2 ARG A 9 5.666 1.042 -7.377 1.00 0.00 N ATOM 0 H ARG A 9 2.115 1.629 -2.992 1.00 0.00 H new ATOM 0 HA ARG A 9 3.379 4.269 -3.168 1.00 0.00 H new ATOM 0 HB2 ARG A 9 0.657 3.196 -4.091 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.420 4.669 -4.654 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.590 1.870 -5.048 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.667 2.734 -6.262 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.336 4.567 -6.284 1.00 0.00 H new ATOM 0 HD3 ARG A 9 4.227 3.811 -4.978 1.00 0.00 H new ATOM 0 HE ARG A 9 4.275 2.992 -7.825 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.653 1.959 -4.487 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.705 0.604 -4.910 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.580 1.311 -8.357 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.233 0.235 -7.118 1.00 0.00 H new ATOM 117 N HIS A 10 0.683 3.801 -1.380 1.00 0.00 N ATOM 118 CA HIS A 10 -0.181 4.390 -0.302 1.00 0.00 C ATOM 119 C HIS A 10 -0.301 3.514 0.962 1.00 0.00 C ATOM 120 O HIS A 10 -1.359 3.374 1.546 1.00 0.00 O ATOM 121 CB HIS A 10 -1.573 4.650 -0.930 1.00 0.00 C ATOM 122 CG HIS A 10 -2.178 3.347 -1.475 1.00 0.00 C ATOM 123 ND1 HIS A 10 -1.602 2.550 -2.316 1.00 0.00 N ATOM 124 CD2 HIS A 10 -3.400 2.750 -1.223 1.00 0.00 C ATOM 125 CE1 HIS A 10 -2.381 1.549 -2.571 1.00 0.00 C ATOM 126 NE2 HIS A 10 -3.510 1.632 -1.913 1.00 0.00 N ATOM 0 H HIS A 10 0.431 2.848 -1.643 1.00 0.00 H new ATOM 0 HA HIS A 10 0.285 5.310 0.051 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.239 5.081 -0.183 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.483 5.379 -1.735 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.155 3.143 -0.558 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -2.131 0.743 -3.245 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -4.295 0.981 -1.930 1.00 0.00 H new ATOM 134 N TYR A 11 0.815 2.953 1.340 1.00 0.00 N ATOM 135 CA TYR A 11 0.897 2.069 2.549 1.00 0.00 C ATOM 136 C TYR A 11 0.792 2.923 3.806 1.00 0.00 C ATOM 137 O TYR A 11 1.117 4.095 3.796 1.00 0.00 O ATOM 138 CB TYR A 11 2.232 1.334 2.515 1.00 0.00 C ATOM 139 CG TYR A 11 2.533 0.477 3.754 1.00 0.00 C ATOM 140 CD1 TYR A 11 3.127 1.044 4.867 1.00 0.00 C ATOM 141 CD2 TYR A 11 2.236 -0.872 3.769 1.00 0.00 C ATOM 142 CE1 TYR A 11 3.421 0.276 5.972 1.00 0.00 C ATOM 143 CE2 TYR A 11 2.530 -1.638 4.875 1.00 0.00 C ATOM 144 CZ TYR A 11 3.125 -1.069 5.984 1.00 0.00 C ATOM 145 OH TYR A 11 3.424 -1.838 7.091 1.00 0.00 O ATOM 0 H TYR A 11 1.701 3.072 0.849 1.00 0.00 H new ATOM 0 HA TYR A 11 0.082 1.345 2.552 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.254 0.693 1.634 1.00 0.00 H new ATOM 0 HB3 TYR A 11 3.030 2.067 2.396 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.362 2.098 4.870 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.770 -1.329 2.908 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.886 0.731 6.834 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.293 -2.692 4.875 1.00 0.00 H new ATOM 0 HH TYR A 11 2.604 -2.251 7.434 1.00 0.00 H new ATOM 155 N SER A 12 0.340 2.279 4.848 1.00 0.00 N ATOM 156 CA SER A 12 0.169 2.965 6.165 1.00 0.00 C ATOM 157 C SER A 12 -0.260 1.951 7.235 1.00 0.00 C ATOM 158 O SER A 12 -1.391 1.955 7.684 1.00 0.00 O ATOM 159 CB SER A 12 -0.899 4.073 6.000 1.00 0.00 C ATOM 160 OG SER A 12 -0.947 4.729 7.260 1.00 0.00 O ATOM 0 H SER A 12 0.078 1.293 4.844 1.00 0.00 H new ATOM 0 HA SER A 12 1.111 3.410 6.485 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.628 4.767 5.204 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.869 3.650 5.738 1.00 0.00 H new ATOM 0 HG SER A 12 -1.609 5.451 7.228 1.00 0.00 H new ATOM 166 N CYS A 13 0.661 1.102 7.617 1.00 0.00 N ATOM 167 CA CYS A 13 0.342 0.074 8.656 1.00 0.00 C ATOM 168 C CYS A 13 1.629 -0.465 9.298 1.00 0.00 C ATOM 169 O CYS A 13 1.639 -1.485 9.959 1.00 0.00 O ATOM 170 CB CYS A 13 -0.440 -1.059 7.982 1.00 0.00 C ATOM 171 SG CYS A 13 0.451 -2.217 6.919 1.00 0.00 S ATOM 0 H CYS A 13 1.615 1.076 7.257 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.257 0.520 9.449 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.925 -1.638 8.768 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.231 -0.605 7.386 1.00 0.00 H new