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+ -146:sc= 0.325 (180deg=0.0403) 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 3.996 16.955 -9.965 1.00 0.00 N ATOM 2 CA CYS A 1 4.887 18.110 -10.205 1.00 0.00 C ATOM 3 C CYS A 1 5.808 17.857 -11.425 1.00 0.00 C ATOM 4 O CYS A 1 6.533 16.857 -11.481 1.00 0.00 O ATOM 5 CB CYS A 1 5.710 18.437 -8.944 1.00 0.00 C ATOM 6 SG CYS A 1 6.628 17.000 -8.349 1.00 0.00 S ATOM 0 H1 CYS A 1 3.081 17.292 -9.604 1.00 0.00 H new ATOM 0 H2 CYS A 1 3.849 16.439 -10.856 1.00 0.00 H new ATOM 0 H3 CYS A 1 4.431 16.320 -9.266 1.00 0.00 H new ATOM 0 HA CYS A 1 4.265 18.976 -10.434 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.406 19.247 -9.164 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.044 18.794 -8.158 1.00 0.00 H new ATOM 13 N ALA A 2 5.803 18.808 -12.377 1.00 0.00 N ATOM 14 CA ALA A 2 6.736 18.802 -13.537 1.00 0.00 C ATOM 15 C ALA A 2 8.151 19.435 -13.322 1.00 0.00 C ATOM 16 O ALA A 2 9.000 19.268 -14.205 1.00 0.00 O ATOM 17 CB ALA A 2 6.013 19.511 -14.701 1.00 0.00 C ATOM 0 H ALA A 2 5.160 19.600 -12.372 1.00 0.00 H new ATOM 0 HA ALA A 2 6.967 17.755 -13.733 1.00 0.00 H new ATOM 0 HB1 ALA A 2 6.663 19.530 -15.576 1.00 0.00 H new ATOM 0 HB2 ALA A 2 5.096 18.973 -14.942 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.768 20.532 -14.409 1.00 0.00 H new ATOM 23 N ASN A 3 8.425 20.152 -12.208 1.00 0.00 N ATOM 24 CA ASN A 3 9.677 20.953 -12.048 1.00 0.00 C ATOM 25 C ASN A 3 10.937 20.090 -11.674 1.00 0.00 C ATOM 26 O ASN A 3 10.768 19.008 -11.099 1.00 0.00 O ATOM 27 CB ASN A 3 9.494 22.109 -11.028 1.00 0.00 C ATOM 28 CG ASN A 3 8.361 23.118 -11.308 1.00 0.00 C ATOM 29 OD1 ASN A 3 7.244 22.980 -10.809 1.00 0.00 O ATOM 30 ND2 ASN A 3 8.626 24.144 -12.101 1.00 0.00 N ATOM 0 H ASN A 3 7.801 20.197 -11.403 1.00 0.00 H new ATOM 0 HA ASN A 3 9.870 21.378 -13.033 1.00 0.00 H new ATOM 0 HB2 ASN A 3 9.321 21.670 -10.046 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.432 22.661 -10.970 1.00 0.00 H new ATOM 0 HD21 ASN A 3 7.901 24.832 -12.305 1.00 0.00 H new ATOM 0 HD22 ASN A 3 9.555 24.247 -12.508 1.00 0.00 H new ATOM 37 N PRO A 4 12.207 20.522 -11.958 1.00 0.00 N ATOM 38 CA PRO A 4 13.440 19.745 -11.649 1.00 0.00 C ATOM 39 C PRO A 4 13.690 19.348 -10.161 1.00 0.00 C ATOM 40 O PRO A 4 13.871 18.159 -9.885 1.00 0.00 O ATOM 41 CB PRO A 4 14.572 20.567 -12.279 1.00 0.00 C ATOM 42 CG PRO A 4 13.912 21.581 -13.213 1.00 0.00 C ATOM 43 CD PRO A 4 12.516 21.797 -12.631 1.00 0.00 C ATOM 0 HA PRO A 4 13.352 18.743 -12.068 1.00 0.00 H new ATOM 0 HB2 PRO A 4 15.157 21.072 -11.511 1.00 0.00 H new ATOM 0 HB3 PRO A 4 15.258 19.923 -12.830 1.00 0.00 H new ATOM 0 HG2 PRO A 4 14.475 22.514 -13.246 1.00 0.00 H new ATOM 0 HG3 PRO A 4 13.861 21.203 -14.234 1.00 0.00 H new ATOM 0 HD2 PRO A 4 12.501 22.632 -11.930 1.00 0.00 H new ATOM 0 HD3 PRO A 4 11.789 22.023 -13.411 1.00 0.00 H new ATOM 51 N ALA A 5 13.683 20.323 -9.226 1.00 0.00 N ATOM 52 CA ALA A 5 13.859 20.055 -7.776 1.00 0.00 C ATOM 53 C ALA A 5 12.479 19.945 -7.059 1.00 0.00 C ATOM 54 O ALA A 5 12.059 20.859 -6.340 1.00 0.00 O ATOM 55 CB ALA A 5 14.767 21.160 -7.197 1.00 0.00 C ATOM 0 H ALA A 5 13.557 21.310 -9.449 1.00 0.00 H new ATOM 0 HA ALA A 5 14.343 19.092 -7.611 1.00 0.00 H new ATOM 0 HB1 ALA A 5 14.914 20.988 -6.131 1.00 0.00 H new ATOM 0 HB2 ALA A 5 15.732 21.141 -7.704 1.00 0.00 H new ATOM 0 HB3 ALA A 5 14.298 22.132 -7.347 1.00 0.00 H new ATOM 61 N CYS A 6 11.783 18.806 -7.259 1.00 0.00 N ATOM 62 CA CYS A 6 10.468 18.528 -6.622 1.00 0.00 C ATOM 63 C CYS A 6 10.644 17.678 -5.330 1.00 0.00 C ATOM 64 O CYS A 6 10.455 18.218 -4.235 1.00 0.00 O ATOM 65 CB CYS A 6 9.512 17.923 -7.674 1.00 0.00 C ATOM 66 SG CYS A 6 7.909 17.574 -6.928 1.00 0.00 S ATOM 0 H CYS A 6 12.111 18.053 -7.863 1.00 0.00 H new ATOM 0 HA CYS A 6 10.002 19.452 -6.279 1.00 0.00 H new ATOM 0 HB2 CYS A 6 9.391 18.615 -8.507 1.00 0.00 H new ATOM 0 HB3 CYS A 6 9.940 17.007 -8.081 1.00 0.00 H new ATOM 71 N GLY A 7 11.002 16.382 -5.441 1.00 0.00 N ATOM 72 CA GLY A 7 11.206 15.510 -4.266 1.00 0.00 C ATOM 73 C GLY A 7 11.503 14.035 -4.625 1.00 0.00 C ATOM 74 O GLY A 7 11.501 13.628 -5.793 1.00 0.00 O ATOM 0 H GLY A 7 11.156 15.916 -6.335 1.00 0.00 H new ATOM 0 HA2 GLY A 7 12.032 15.903 -3.673 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.316 15.549 -3.638 1.00 0.00 H new ATOM 78 N ARG A 8 11.751 13.227 -3.576 1.00 0.00 N ATOM 79 CA ARG A 8 12.058 11.779 -3.717 1.00 0.00 C ATOM 80 C ARG A 8 10.726 10.983 -3.624 1.00 0.00 C ATOM 81 O ARG A 8 10.174 10.793 -2.535 1.00 0.00 O ATOM 82 CB ARG A 8 13.101 11.382 -2.635 1.00 0.00 C ATOM 83 CG ARG A 8 13.664 9.947 -2.779 1.00 0.00 C ATOM 84 CD ARG A 8 14.733 9.566 -1.735 1.00 0.00 C ATOM 85 NE ARG A 8 14.167 9.390 -0.373 1.00 0.00 N ATOM 86 CZ ARG A 8 14.892 9.083 0.720 1.00 0.00 C ATOM 87 NH1 ARG A 8 16.211 8.897 0.711 1.00 0.00 N ATOM 88 NH2 ARG A 8 14.257 8.960 1.871 1.00 0.00 N ATOM 0 H ARG A 8 11.746 13.552 -2.609 1.00 0.00 H new ATOM 0 HA ARG A 8 12.504 11.545 -4.684 1.00 0.00 H new ATOM 0 HB2 ARG A 8 13.930 12.089 -2.671 1.00 0.00 H new ATOM 0 HB3 ARG A 8 12.641 11.481 -1.652 1.00 0.00 H new ATOM 0 HG2 ARG A 8 12.838 9.239 -2.709 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.093 9.838 -3.775 1.00 0.00 H new ATOM 0 HD2 ARG A 8 15.222 8.642 -2.043 1.00 0.00 H new ATOM 0 HD3 ARG A 8 15.500 10.340 -1.708 1.00 0.00 H new ATOM 0 HE ARG A 8 13.161 9.510 -0.257 1.00 0.00 H new ATOM 0 HH11 ARG A 8 16.733 8.985 -0.161 1.00 0.00 H new ATOM 0 HH12 ARG A 8 16.699 8.666 1.576 1.00 0.00 H new ATOM 0 HH21 ARG A 8 13.247 9.097 1.913 1.00 0.00 H new ATOM 0 HH22 ARG A 8 14.776 8.728 2.718 1.00 0.00 H new ATOM 102 N HIS A 9 10.212 10.564 -4.794 1.00 0.00 N ATOM 103 CA HIS A 9 8.871 9.928 -4.917 1.00 0.00 C ATOM 104 C HIS A 9 8.970 8.689 -5.852 1.00 0.00 C ATOM 105 O HIS A 9 8.886 7.562 -5.354 1.00 0.00 O ATOM 106 CB HIS A 9 7.781 10.956 -5.351 1.00 0.00 C ATOM 107 CG HIS A 9 7.423 12.026 -4.313 1.00 0.00 C ATOM 108 ND1 HIS A 9 6.663 11.797 -3.174 1.00 0.00 N ATOM 109 CD2 HIS A 9 7.841 13.371 -4.350 1.00 0.00 C ATOM 110 CE1 HIS A 9 6.698 13.043 -2.607 1.00 0.00 C ATOM 111 NE2 HIS A 9 7.375 14.052 -3.238 1.00 0.00 N ATOM 0 H HIS A 9 10.705 10.652 -5.682 1.00 0.00 H new ATOM 0 HA HIS A 9 8.545 9.573 -3.939 1.00 0.00 H new ATOM 0 HB2 HIS A 9 8.120 11.456 -6.258 1.00 0.00 H new ATOM 0 HB3 HIS A 9 6.874 10.409 -5.609 1.00 0.00 H new ATOM 0 HD2 HIS A 9 8.440 13.809 -5.135 1.00 0.00 H new ATOM 0 HE1 HIS A 9 6.195 13.228 -1.669 1.00 0.00 H new ATOM 0 HE2 HIS A 9 7.500 15.027 -2.966 1.00 0.00 H new ATOM 120 N TYR A 10 9.154 8.878 -7.178 1.00 0.00 N ATOM 121 CA TYR A 10 9.243 7.764 -8.157 1.00 0.00 C ATOM 122 C TYR A 10 10.723 7.303 -8.318 1.00 0.00 C ATOM 123 O TYR A 10 11.608 8.107 -8.632 1.00 0.00 O ATOM 124 CB TYR A 10 8.615 8.233 -9.502 1.00 0.00 C ATOM 125 CG TYR A 10 8.549 7.154 -10.601 1.00 0.00 C ATOM 126 CD1 TYR A 10 7.578 6.148 -10.551 1.00 0.00 C ATOM 127 CD2 TYR A 10 9.499 7.140 -11.629 1.00 0.00 C ATOM 128 CE1 TYR A 10 7.560 5.141 -11.513 1.00 0.00 C ATOM 129 CE2 TYR A 10 9.479 6.132 -12.590 1.00 0.00 C ATOM 130 CZ TYR A 10 8.511 5.132 -12.532 1.00 0.00 C ATOM 131 OH TYR A 10 8.502 4.132 -13.470 1.00 0.00 O ATOM 0 H TYR A 10 9.245 9.802 -7.601 1.00 0.00 H new ATOM 0 HA TYR A 10 8.685 6.897 -7.803 1.00 0.00 H new ATOM 0 HB2 TYR A 10 7.605 8.595 -9.308 1.00 0.00 H new ATOM 0 HB3 TYR A 10 9.190 9.079 -9.879 1.00 0.00 H new ATOM 0 HD1 TYR A 10 6.839 6.152 -9.763 1.00 0.00 H new ATOM 0 HD2 TYR A 10 10.251 7.914 -11.677 1.00 0.00 H new ATOM 0 HE1 TYR A 10 6.809 4.366 -11.469 1.00 0.00 H new ATOM 0 HE2 TYR A 10 10.215 6.126 -13.381 1.00 0.00 H new ATOM 0 HH TYR A 10 9.231 4.276 -14.109 1.00 0.00 H new ATOM 141 N SER A 11 10.944 5.984 -8.167 1.00 0.00 N ATOM 142 CA SER A 11 12.239 5.334 -8.499 1.00 0.00 C ATOM 143 C SER A 11 12.247 4.864 -9.984 1.00 0.00 C ATOM 144 O SER A 11 12.925 5.464 -10.819 1.00 0.00 O ATOM 145 CB SER A 11 12.535 4.227 -7.458 1.00 0.00 C ATOM 146 OG SER A 11 13.822 3.662 -7.676 1.00 0.00 O ATOM 0 H SER A 11 10.239 5.337 -7.814 1.00 0.00 H new ATOM 0 HA SER A 11 13.064 6.043 -8.429 1.00 0.00 H new ATOM 0 HB2 SER A 11 12.481 4.643 -6.452 1.00 0.00 H new ATOM 0 HB3 SER A 11 11.775 3.448 -7.522 1.00 0.00 H new ATOM 0 HG SER A 11 13.991 2.966 -7.007 1.00 0.00 H new HETATM 152 N NH2 A 12 11.513 3.823 -10.372 1.00 0.00 N TER 155 NH2 A 12