USER MOD reduce.3.24.130724 H: found=0, std=0, add=71, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 73 hydrogens (2 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+ -144:sc= 0.322 (180deg=0.0366) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=-0.0024) 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 3.990 16.900 -9.996 1.00 0.00 N ATOM 2 CA CYS A 1 4.854 18.077 -10.222 1.00 0.00 C ATOM 3 C CYS A 1 5.795 17.855 -11.433 1.00 0.00 C ATOM 4 O CYS A 1 6.528 16.860 -11.499 1.00 0.00 O ATOM 5 CB CYS A 1 5.656 18.421 -8.952 1.00 0.00 C ATOM 6 SG CYS A 1 6.598 17.005 -8.347 1.00 0.00 S ATOM 0 H1 CYS A 1 3.052 17.214 -9.676 1.00 0.00 H new ATOM 0 H2 CYS A 1 3.892 16.366 -10.883 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.417 16.290 -9.270 1.00 0.00 H new ATOM 0 HA CYS A 1 4.211 18.926 -10.454 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.336 19.246 -9.164 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.974 18.763 -8.173 1.00 0.00 H new ATOM 13 N ALA A 2 5.798 18.825 -12.365 1.00 0.00 N ATOM 14 CA ALA A 2 6.736 18.841 -13.520 1.00 0.00 C ATOM 15 C ALA A 2 8.160 19.441 -13.277 1.00 0.00 C ATOM 16 O ALA A 2 9.030 19.226 -14.128 1.00 0.00 O ATOM 17 CB ALA A 2 6.036 19.597 -14.667 1.00 0.00 C ATOM 0 H ALA A 2 5.158 19.619 -12.346 1.00 0.00 H new ATOM 0 HA ALA A 2 6.947 17.796 -13.747 1.00 0.00 H new ATOM 0 HB1 ALA A 2 6.694 19.631 -15.535 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.112 19.083 -14.931 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.806 20.613 -14.346 1.00 0.00 H new ATOM 23 N ASN A 3 8.416 20.187 -12.177 1.00 0.00 N ATOM 24 CA ASN A 3 9.685 20.951 -11.992 1.00 0.00 C ATOM 25 C ASN A 3 10.950 20.076 -11.662 1.00 0.00 C ATOM 26 O ASN A 3 10.784 19.002 -11.072 1.00 0.00 O ATOM 27 CB ASN A 3 9.492 22.108 -10.975 1.00 0.00 C ATOM 28 CG ASN A 3 9.237 21.740 -9.496 1.00 0.00 C ATOM 29 OD1 ASN A 3 10.169 21.495 -8.732 1.00 0.00 O ATOM 30 ND2 ASN A 3 7.986 21.705 -9.065 1.00 0.00 N ATOM 0 H ASN A 3 7.763 20.280 -11.399 1.00 0.00 H new ATOM 0 HA ASN A 3 9.910 21.377 -12.970 1.00 0.00 H new ATOM 0 HB2 ASN A 3 10.381 22.738 -11.014 1.00 0.00 H new ATOM 0 HB3 ASN A 3 8.655 22.716 -11.317 1.00 0.00 H new ATOM 0 HD21 ASN A 3 7.788 21.473 -8.092 1.00 0.00 H new ATOM 0 HD22 ASN A 3 7.220 21.910 -9.706 1.00 0.00 H new ATOM 37 N PRO A 4 12.213 20.500 -11.984 1.00 0.00 N ATOM 38 CA PRO A 4 13.452 19.735 -11.667 1.00 0.00 C ATOM 39 C PRO A 4 13.703 19.344 -10.178 1.00 0.00 C ATOM 40 O PRO A 4 13.907 18.158 -9.902 1.00 0.00 O ATOM 41 CB PRO A 4 14.578 20.569 -12.293 1.00 0.00 C ATOM 42 CG PRO A 4 13.912 21.545 -13.257 1.00 0.00 C ATOM 43 CD PRO A 4 12.505 21.741 -12.730 1.00 0.00 C ATOM 0 HA PRO A 4 13.373 18.731 -12.083 1.00 0.00 H new ATOM 0 HB2 PRO A 4 15.137 21.104 -11.525 1.00 0.00 H new ATOM 0 HB3 PRO A 4 15.288 19.930 -12.818 1.00 0.00 H new ATOM 0 HG2 PRO A 4 14.453 22.491 -13.293 1.00 0.00 H new ATOM 0 HG3 PRO A 4 13.899 21.147 -14.271 1.00 0.00 H new ATOM 0 HD2 PRO A 4 12.442 22.617 -12.084 1.00 0.00 H new ATOM 0 HD3 PRO A 4 11.794 21.892 -13.543 1.00 0.00 H new ATOM 51 N ALA A 5 13.672 20.316 -9.241 1.00 0.00 N ATOM 52 CA ALA A 5 13.854 20.049 -7.791 1.00 0.00 C ATOM 53 C ALA A 5 12.478 19.948 -7.065 1.00 0.00 C ATOM 54 O ALA A 5 12.084 20.849 -6.315 1.00 0.00 O ATOM 55 CB ALA A 5 14.773 21.149 -7.220 1.00 0.00 C ATOM 0 H ALA A 5 13.522 21.300 -9.462 1.00 0.00 H new ATOM 0 HA ALA A 5 14.332 19.083 -7.627 1.00 0.00 H new ATOM 0 HB1 ALA A 5 14.925 20.979 -6.154 1.00 0.00 H new ATOM 0 HB2 ALA A 5 15.735 21.122 -7.733 1.00 0.00 H new ATOM 0 HB3 ALA A 5 14.309 22.124 -7.369 1.00 0.00 H new ATOM 61 N CYS A 6 11.755 18.830 -7.290 1.00 0.00 N ATOM 62 CA CYS A 6 10.442 18.562 -6.647 1.00 0.00 C ATOM 63 C CYS A 6 10.618 17.704 -5.360 1.00 0.00 C ATOM 64 O CYS A 6 10.455 18.244 -4.261 1.00 0.00 O ATOM 65 CB CYS A 6 9.475 17.971 -7.698 1.00 0.00 C ATOM 66 SG CYS A 6 7.878 17.615 -6.941 1.00 0.00 S ATOM 0 H CYS A 6 12.060 18.088 -7.920 1.00 0.00 H new ATOM 0 HA CYS A 6 9.986 19.488 -6.296 1.00 0.00 H new ATOM 0 HB2 CYS A 6 9.347 18.674 -8.521 1.00 0.00 H new ATOM 0 HB3 CYS A 6 9.897 17.059 -8.120 1.00 0.00 H new ATOM 71 N GLY A 7 10.950 16.402 -5.480 1.00 0.00 N ATOM 72 CA GLY A 7 11.134 15.518 -4.311 1.00 0.00 C ATOM 73 C GLY A 7 11.522 14.066 -4.680 1.00 0.00 C ATOM 74 O GLY A 7 11.638 13.694 -5.853 1.00 0.00 O ATOM 0 H GLY A 7 11.096 15.939 -6.377 1.00 0.00 H new ATOM 0 HA2 GLY A 7 11.907 15.938 -3.668 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.211 15.501 -3.731 1.00 0.00 H new ATOM 78 N ARG A 8 11.713 13.239 -3.634 1.00 0.00 N ATOM 79 CA ARG A 8 12.087 11.807 -3.784 1.00 0.00 C ATOM 80 C ARG A 8 10.783 10.961 -3.809 1.00 0.00 C ATOM 81 O ARG A 8 10.169 10.709 -2.766 1.00 0.00 O ATOM 82 CB ARG A 8 13.065 11.422 -2.640 1.00 0.00 C ATOM 83 CG ARG A 8 13.689 10.016 -2.774 1.00 0.00 C ATOM 84 CD ARG A 8 14.673 9.690 -1.635 1.00 0.00 C ATOM 85 NE ARG A 8 15.248 8.333 -1.802 1.00 0.00 N ATOM 86 CZ ARG A 8 16.137 7.773 -0.959 1.00 0.00 C ATOM 87 NH1 ARG A 8 16.611 8.375 0.132 1.00 0.00 N ATOM 88 NH2 ARG A 8 16.567 6.555 -1.230 1.00 0.00 N ATOM 0 H ARG A 8 11.615 13.536 -2.663 1.00 0.00 H new ATOM 0 HA ARG A 8 12.612 11.613 -4.719 1.00 0.00 H new ATOM 0 HB2 ARG A 8 13.867 12.159 -2.602 1.00 0.00 H new ATOM 0 HB3 ARG A 8 12.533 11.480 -1.690 1.00 0.00 H new ATOM 0 HG2 ARG A 8 12.894 9.270 -2.786 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.209 9.944 -3.729 1.00 0.00 H new ATOM 0 HD2 ARG A 8 15.474 10.429 -1.619 1.00 0.00 H new ATOM 0 HD3 ARG A 8 14.159 9.756 -0.676 1.00 0.00 H new ATOM 0 HE ARG A 8 14.950 7.787 -2.610 1.00 0.00 H new ATOM 0 HH11 ARG A 8 16.301 9.317 0.370 1.00 0.00 H new ATOM 0 HH12 ARG A 8 17.284 7.893 0.729 1.00 0.00 H new ATOM 0 HH21 ARG A 8 16.226 6.066 -2.058 1.00 0.00 H new ATOM 0 HH22 ARG A 8 17.240 6.103 -0.612 1.00 0.00 H new ATOM 102 N HIS A 9 10.360 10.572 -5.026 1.00 0.00 N ATOM 103 CA HIS A 9 9.045 9.918 -5.263 1.00 0.00 C ATOM 104 C HIS A 9 9.239 8.689 -6.197 1.00 0.00 C ATOM 105 O HIS A 9 9.141 7.556 -5.715 1.00 0.00 O ATOM 106 CB HIS A 9 7.988 10.943 -5.776 1.00 0.00 C ATOM 107 CG HIS A 9 7.528 11.992 -4.758 1.00 0.00 C ATOM 108 ND1 HIS A 9 7.928 13.322 -4.768 1.00 0.00 N ATOM 109 CD2 HIS A 9 6.678 11.754 -3.660 1.00 0.00 C ATOM 110 CE1 HIS A 9 7.283 13.775 -3.648 1.00 0.00 C ATOM 111 NE2 HIS A 9 6.507 12.912 -2.921 1.00 0.00 N ATOM 0 H HIS A 9 10.912 10.698 -5.874 1.00 0.00 H new ATOM 0 HA HIS A 9 8.641 9.543 -4.323 1.00 0.00 H new ATOM 0 HB2 HIS A 9 8.402 11.461 -6.641 1.00 0.00 H new ATOM 0 HB3 HIS A 9 7.114 10.392 -6.122 1.00 0.00 H new ATOM 0 HD2 HIS A 9 6.224 10.802 -3.428 1.00 0.00 H new ATOM 0 HE1 HIS A 9 7.386 14.805 -3.340 1.00 0.00 H new ATOM 0 HE2 HIS A 9 5.959 13.076 -2.076 1.00 0.00 H new ATOM 120 N TYR A 10 9.518 8.894 -7.505 1.00 0.00 N ATOM 121 CA TYR A 10 9.701 7.791 -8.482 1.00 0.00 C ATOM 122 C TYR A 10 11.196 7.359 -8.536 1.00 0.00 C ATOM 123 O TYR A 10 12.088 8.183 -8.771 1.00 0.00 O ATOM 124 CB TYR A 10 9.166 8.261 -9.867 1.00 0.00 C ATOM 125 CG TYR A 10 9.202 7.189 -10.974 1.00 0.00 C ATOM 126 CD1 TYR A 10 8.246 6.167 -11.005 1.00 0.00 C ATOM 127 CD2 TYR A 10 10.228 7.196 -11.926 1.00 0.00 C ATOM 128 CE1 TYR A 10 8.318 5.166 -11.971 1.00 0.00 C ATOM 129 CE2 TYR A 10 10.299 6.194 -12.891 1.00 0.00 C ATOM 130 CZ TYR A 10 9.345 5.178 -12.913 1.00 0.00 C ATOM 131 OH TYR A 10 9.425 4.184 -13.855 1.00 0.00 O ATOM 0 H TYR A 10 9.623 9.823 -7.913 1.00 0.00 H new ATOM 0 HA TYR A 10 9.135 6.911 -8.177 1.00 0.00 H new ATOM 0 HB2 TYR A 10 8.138 8.603 -9.746 1.00 0.00 H new ATOM 0 HB3 TYR A 10 9.752 9.120 -10.194 1.00 0.00 H new ATOM 0 HD1 TYR A 10 7.449 6.155 -10.277 1.00 0.00 H new ATOM 0 HD2 TYR A 10 10.968 7.982 -11.912 1.00 0.00 H new ATOM 0 HE1 TYR A 10 7.577 4.380 -11.990 1.00 0.00 H new ATOM 0 HE2 TYR A 10 11.094 6.204 -13.622 1.00 0.00 H new ATOM 0 HH TYR A 10 10.199 4.344 -14.435 1.00 0.00 H new ATOM 141 N SER A 11 11.430 6.043 -8.384 1.00 0.00 N ATOM 142 CA SER A 11 12.760 5.420 -8.619 1.00 0.00 C ATOM 143 C SER A 11 12.878 4.938 -10.095 1.00 0.00 C ATOM 144 O SER A 11 13.604 5.540 -10.886 1.00 0.00 O ATOM 145 CB SER A 11 13.034 4.312 -7.573 1.00 0.00 C ATOM 146 OG SER A 11 13.119 4.854 -6.258 1.00 0.00 O ATOM 0 H SER A 11 10.712 5.378 -8.097 1.00 0.00 H new ATOM 0 HA SER A 11 13.546 6.163 -8.479 1.00 0.00 H new ATOM 0 HB2 SER A 11 12.239 3.567 -7.611 1.00 0.00 H new ATOM 0 HB3 SER A 11 13.964 3.799 -7.818 1.00 0.00 H new ATOM 0 HG SER A 11 13.291 4.133 -5.617 1.00 0.00 H new HETATM 152 N NH2 A 12 12.187 3.884 -10.525 1.00 0.00 N TER 155 NH2 A 12