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 1 CYS N :NH3+ -150:sc= 0.162 (180deg=0.0165) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 5.307 15.856 -10.413 1.00 0.00 N ATOM 2 CA CYS A 1 5.551 17.312 -10.499 1.00 0.00 C ATOM 3 C CYS A 1 6.157 17.720 -11.867 1.00 0.00 C ATOM 4 O CYS A 1 7.002 17.020 -12.437 1.00 0.00 O ATOM 5 CB CYS A 1 6.455 17.772 -9.336 1.00 0.00 C ATOM 6 SG CYS A 1 8.073 16.974 -9.394 1.00 0.00 S ATOM 0 H1 CYS A 1 4.497 15.676 -9.786 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.100 15.482 -11.361 1.00 0.00 H new ATOM 0 H3 CYS A 1 6.152 15.384 -10.032 1.00 0.00 H new ATOM 0 HA CYS A 1 4.587 17.815 -10.416 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.581 18.854 -9.379 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.971 17.545 -8.386 1.00 0.00 H new ATOM 13 N ALA A 2 5.756 18.911 -12.348 1.00 0.00 N ATOM 14 CA ALA A 2 6.385 19.564 -13.530 1.00 0.00 C ATOM 15 C ALA A 2 7.840 20.101 -13.332 1.00 0.00 C ATOM 16 O ALA A 2 8.622 20.047 -14.286 1.00 0.00 O ATOM 17 CB ALA A 2 5.456 20.695 -14.011 1.00 0.00 C ATOM 0 H ALA A 2 4.994 19.451 -11.938 1.00 0.00 H new ATOM 0 HA ALA A 2 6.501 18.779 -14.277 1.00 0.00 H new ATOM 0 HB1 ALA A 2 5.899 21.186 -14.877 1.00 0.00 H new ATOM 0 HB2 ALA A 2 4.487 20.278 -14.287 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.323 21.422 -13.210 1.00 0.00 H new ATOM 23 N ASN A 3 8.202 20.609 -12.133 1.00 0.00 N ATOM 24 CA ASN A 3 9.565 21.146 -11.851 1.00 0.00 C ATOM 25 C ASN A 3 10.611 20.009 -11.567 1.00 0.00 C ATOM 26 O ASN A 3 10.223 18.973 -11.015 1.00 0.00 O ATOM 27 CB ASN A 3 9.513 22.131 -10.646 1.00 0.00 C ATOM 28 CG ASN A 3 8.764 23.456 -10.901 1.00 0.00 C ATOM 29 OD1 ASN A 3 7.573 23.582 -10.617 1.00 0.00 O ATOM 30 ND2 ASN A 3 9.439 24.461 -11.439 1.00 0.00 N ATOM 0 H ASN A 3 7.568 20.661 -11.335 1.00 0.00 H new ATOM 0 HA ASN A 3 9.894 21.674 -12.746 1.00 0.00 H new ATOM 0 HB2 ASN A 3 9.041 21.623 -9.805 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.535 22.364 -10.345 1.00 0.00 H new ATOM 0 HD21 ASN A 3 8.972 25.349 -11.621 1.00 0.00 H new ATOM 0 HD22 ASN A 3 10.426 24.347 -11.671 1.00 0.00 H new ATOM 37 N PRO A 4 11.935 20.151 -11.887 1.00 0.00 N ATOM 38 CA PRO A 4 12.948 19.084 -11.654 1.00 0.00 C ATOM 39 C PRO A 4 13.312 18.784 -10.165 1.00 0.00 C ATOM 40 O PRO A 4 13.272 17.613 -9.774 1.00 0.00 O ATOM 41 CB PRO A 4 14.138 19.550 -12.520 1.00 0.00 C ATOM 42 CG PRO A 4 14.001 21.071 -12.614 1.00 0.00 C ATOM 43 CD PRO A 4 12.492 21.320 -12.598 1.00 0.00 C ATOM 0 HA PRO A 4 12.564 18.103 -11.934 1.00 0.00 H new ATOM 0 HB2 PRO A 4 15.088 19.268 -12.066 1.00 0.00 H new ATOM 0 HB3 PRO A 4 14.108 19.091 -13.508 1.00 0.00 H new ATOM 0 HG2 PRO A 4 14.494 21.567 -11.778 1.00 0.00 H new ATOM 0 HG3 PRO A 4 14.457 21.455 -13.526 1.00 0.00 H new ATOM 0 HD2 PRO A 4 12.248 22.250 -12.085 1.00 0.00 H new ATOM 0 HD3 PRO A 4 12.091 21.399 -13.609 1.00 0.00 H new ATOM 51 N ALA A 5 13.652 19.807 -9.350 1.00 0.00 N ATOM 52 CA ALA A 5 13.988 19.626 -7.915 1.00 0.00 C ATOM 53 C ALA A 5 12.716 19.798 -7.030 1.00 0.00 C ATOM 54 O ALA A 5 12.456 20.883 -6.496 1.00 0.00 O ATOM 55 CB ALA A 5 15.111 20.622 -7.559 1.00 0.00 C ATOM 0 H ALA A 5 13.702 20.776 -9.663 1.00 0.00 H new ATOM 0 HA ALA A 5 14.349 18.616 -7.722 1.00 0.00 H new ATOM 0 HB1 ALA A 5 15.377 20.510 -6.508 1.00 0.00 H new ATOM 0 HB2 ALA A 5 15.985 20.421 -8.178 1.00 0.00 H new ATOM 0 HB3 ALA A 5 14.765 21.640 -7.739 1.00 0.00 H new ATOM 61 N CYS A 6 11.917 18.718 -6.888 1.00 0.00 N ATOM 62 CA CYS A 6 10.629 18.753 -6.146 1.00 0.00 C ATOM 63 C CYS A 6 10.803 18.535 -4.614 1.00 0.00 C ATOM 64 O CYS A 6 10.510 19.458 -3.847 1.00 0.00 O ATOM 65 CB CYS A 6 9.648 17.759 -6.804 1.00 0.00 C ATOM 66 SG CYS A 6 9.429 18.173 -8.547 1.00 0.00 S ATOM 0 H CYS A 6 12.140 17.803 -7.279 1.00 0.00 H new ATOM 0 HA CYS A 6 10.204 19.754 -6.219 1.00 0.00 H new ATOM 0 HB2 CYS A 6 10.028 16.742 -6.708 1.00 0.00 H new ATOM 0 HB3 CYS A 6 8.687 17.790 -6.291 1.00 0.00 H new ATOM 71 N GLY A 7 11.272 17.351 -4.170 1.00 0.00 N ATOM 72 CA GLY A 7 11.483 17.068 -2.736 1.00 0.00 C ATOM 73 C GLY A 7 11.991 15.635 -2.448 1.00 0.00 C ATOM 74 O GLY A 7 12.157 14.803 -3.348 1.00 0.00 O ATOM 0 H GLY A 7 11.512 16.574 -4.786 1.00 0.00 H new ATOM 0 HA2 GLY A 7 12.200 17.785 -2.336 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.545 17.225 -2.203 1.00 0.00 H new ATOM 78 N ARG A 8 12.232 15.361 -1.152 1.00 0.00 N ATOM 79 CA ARG A 8 12.738 14.046 -0.677 1.00 0.00 C ATOM 80 C ARG A 8 11.527 13.171 -0.243 1.00 0.00 C ATOM 81 O ARG A 8 10.925 13.400 0.813 1.00 0.00 O ATOM 82 CB ARG A 8 13.765 14.291 0.463 1.00 0.00 C ATOM 83 CG ARG A 8 14.528 13.026 0.928 1.00 0.00 C ATOM 84 CD ARG A 8 15.578 13.274 2.029 1.00 0.00 C ATOM 85 NE ARG A 8 14.966 13.595 3.344 1.00 0.00 N ATOM 86 CZ ARG A 8 15.663 13.878 4.460 1.00 0.00 C ATOM 87 NH1 ARG A 8 16.994 13.903 4.521 1.00 0.00 N ATOM 88 NH2 ARG A 8 14.988 14.149 5.562 1.00 0.00 N ATOM 0 H ARG A 8 12.084 16.037 -0.403 1.00 0.00 H new ATOM 0 HA ARG A 8 13.258 13.501 -1.465 1.00 0.00 H new ATOM 0 HB2 ARG A 8 14.489 15.033 0.128 1.00 0.00 H new ATOM 0 HB3 ARG A 8 13.243 14.719 1.319 1.00 0.00 H new ATOM 0 HG2 ARG A 8 13.805 12.296 1.292 1.00 0.00 H new ATOM 0 HG3 ARG A 8 15.024 12.580 0.066 1.00 0.00 H new ATOM 0 HD2 ARG A 8 16.206 12.389 2.132 1.00 0.00 H new ATOM 0 HD3 ARG A 8 16.229 14.094 1.726 1.00 0.00 H new ATOM 0 HE ARG A 8 13.948 13.601 3.405 1.00 0.00 H new ATOM 0 HH11 ARG A 8 17.547 13.700 3.688 1.00 0.00 H new ATOM 0 HH12 ARG A 8 17.460 14.125 5.401 1.00 0.00 H new ATOM 0 HH21 ARG A 8 13.968 14.140 5.551 1.00 0.00 H new ATOM 0 HH22 ARG A 8 15.486 14.367 6.425 1.00 0.00 H new ATOM 102 N HIS A 9 11.182 12.180 -1.085 1.00 0.00 N ATOM 103 CA HIS A 9 10.037 11.260 -0.840 1.00 0.00 C ATOM 104 C HIS A 9 10.369 9.824 -1.346 1.00 0.00 C ATOM 105 O HIS A 9 10.377 8.891 -0.538 1.00 0.00 O ATOM 106 CB HIS A 9 8.716 11.845 -1.431 1.00 0.00 C ATOM 107 CG HIS A 9 7.434 11.185 -0.912 1.00 0.00 C ATOM 108 ND1 HIS A 9 6.678 11.673 0.146 1.00 0.00 N ATOM 109 CD2 HIS A 9 6.850 10.004 -1.413 1.00 0.00 C ATOM 110 CE1 HIS A 9 5.689 10.726 0.193 1.00 0.00 C ATOM 111 NE2 HIS A 9 5.706 9.689 -0.701 1.00 0.00 N ATOM 0 H HIS A 9 11.682 11.988 -1.953 1.00 0.00 H new ATOM 0 HA HIS A 9 9.869 11.172 0.233 1.00 0.00 H new ATOM 0 HB2 HIS A 9 8.675 12.911 -1.208 1.00 0.00 H new ATOM 0 HB3 HIS A 9 8.745 11.747 -2.516 1.00 0.00 H new ATOM 0 HD2 HIS A 9 7.241 9.426 -2.237 1.00 0.00 H new ATOM 0 HE1 HIS A 9 4.902 10.797 0.929 1.00 0.00 H new ATOM 0 HE2 HIS A 9 5.060 8.907 -0.811 1.00 0.00 H new ATOM 120 N TYR A 10 10.600 9.641 -2.665 1.00 0.00 N ATOM 121 CA TYR A 10 10.721 8.299 -3.294 1.00 0.00 C ATOM 122 C TYR A 10 12.212 7.862 -3.320 1.00 0.00 C ATOM 123 O TYR A 10 13.044 8.497 -3.978 1.00 0.00 O ATOM 124 CB TYR A 10 10.118 8.312 -4.729 1.00 0.00 C ATOM 125 CG TYR A 10 8.601 8.583 -4.815 1.00 0.00 C ATOM 126 CD1 TYR A 10 7.683 7.556 -4.567 1.00 0.00 C ATOM 127 CD2 TYR A 10 8.129 9.865 -5.121 1.00 0.00 C ATOM 128 CE1 TYR A 10 6.314 7.809 -4.625 1.00 0.00 C ATOM 129 CE2 TYR A 10 6.761 10.116 -5.177 1.00 0.00 C ATOM 130 CZ TYR A 10 5.853 9.088 -4.930 1.00 0.00 C ATOM 131 OH TYR A 10 4.504 9.336 -4.984 1.00 0.00 O ATOM 0 H TYR A 10 10.708 10.412 -3.324 1.00 0.00 H new ATOM 0 HA TYR A 10 10.158 7.577 -2.703 1.00 0.00 H new ATOM 0 HB2 TYR A 10 10.638 9.070 -5.315 1.00 0.00 H new ATOM 0 HB3 TYR A 10 10.324 7.350 -5.198 1.00 0.00 H new ATOM 0 HD1 TYR A 10 8.037 6.564 -4.330 1.00 0.00 H new ATOM 0 HD2 TYR A 10 8.830 10.663 -5.315 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.610 7.013 -4.433 1.00 0.00 H new ATOM 0 HE2 TYR A 10 6.403 11.108 -5.412 1.00 0.00 H new ATOM 0 HH TYR A 10 4.353 10.278 -5.208 1.00 0.00 H new ATOM 141 N SER A 11 12.530 6.774 -2.593 1.00 0.00 N ATOM 142 CA SER A 11 13.908 6.216 -2.519 1.00 0.00 C ATOM 143 C SER A 11 13.841 4.664 -2.456 1.00 0.00 C ATOM 144 O SER A 11 14.172 3.989 -3.432 1.00 0.00 O ATOM 145 CB SER A 11 14.709 6.880 -1.370 1.00 0.00 C ATOM 146 OG SER A 11 16.058 6.429 -1.365 1.00 0.00 O ATOM 0 H SER A 11 11.848 6.254 -2.041 1.00 0.00 H new ATOM 0 HA SER A 11 14.467 6.457 -3.423 1.00 0.00 H new ATOM 0 HB2 SER A 11 14.684 7.964 -1.483 1.00 0.00 H new ATOM 0 HB3 SER A 11 14.240 6.648 -0.414 1.00 0.00 H new ATOM 0 HG SER A 11 16.545 6.862 -0.633 1.00 0.00 H new