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+ -146:sc= 0.116 (180deg=0.00712) 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 5.371 15.849 -10.423 1.00 0.00 N ATOM 2 CA CYS A 1 5.550 17.313 -10.534 1.00 0.00 C ATOM 3 C CYS A 1 6.155 17.725 -11.902 1.00 0.00 C ATOM 4 O CYS A 1 7.009 17.033 -12.469 1.00 0.00 O ATOM 5 CB CYS A 1 6.415 17.834 -9.368 1.00 0.00 C ATOM 6 SG CYS A 1 8.083 17.146 -9.421 1.00 0.00 S ATOM 0 H1 CYS A 1 4.522 15.645 -9.858 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.261 15.440 -11.373 1.00 0.00 H new ATOM 0 H3 CYS A 1 6.204 15.432 -9.960 1.00 0.00 H new ATOM 0 HA CYS A 1 4.563 17.773 -10.474 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.468 18.922 -9.411 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.944 17.575 -8.420 1.00 0.00 H new ATOM 13 N ALA A 2 5.743 18.912 -12.385 1.00 0.00 N ATOM 14 CA ALA A 2 6.376 19.574 -13.559 1.00 0.00 C ATOM 15 C ALA A 2 7.831 20.108 -13.355 1.00 0.00 C ATOM 16 O ALA A 2 8.616 20.062 -14.306 1.00 0.00 O ATOM 17 CB ALA A 2 5.448 20.710 -14.033 1.00 0.00 C ATOM 0 H ALA A 2 4.970 19.441 -11.982 1.00 0.00 H new ATOM 0 HA ALA A 2 6.495 18.794 -14.311 1.00 0.00 H new ATOM 0 HB1 ALA A 2 5.894 21.209 -14.894 1.00 0.00 H new ATOM 0 HB2 ALA A 2 4.480 20.295 -14.315 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.313 21.430 -13.226 1.00 0.00 H new ATOM 23 N ASN A 3 8.189 20.607 -12.151 1.00 0.00 N ATOM 24 CA ASN A 3 9.551 21.140 -11.859 1.00 0.00 C ATOM 25 C ASN A 3 10.592 19.999 -11.570 1.00 0.00 C ATOM 26 O ASN A 3 10.197 18.964 -11.021 1.00 0.00 O ATOM 27 CB ASN A 3 9.490 22.119 -10.651 1.00 0.00 C ATOM 28 CG ASN A 3 8.779 23.461 -10.927 1.00 0.00 C ATOM 29 OD1 ASN A 3 9.319 24.343 -11.594 1.00 0.00 O ATOM 30 ND2 ASN A 3 7.567 23.642 -10.424 1.00 0.00 N ATOM 0 H ASN A 3 7.552 20.654 -11.356 1.00 0.00 H new ATOM 0 HA ASN A 3 9.889 21.669 -12.750 1.00 0.00 H new ATOM 0 HB2 ASN A 3 8.982 21.620 -9.825 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.508 22.327 -10.321 1.00 0.00 H new ATOM 0 HD21 ASN A 3 7.072 24.519 -10.588 1.00 0.00 H new ATOM 0 HD22 ASN A 3 7.128 22.905 -9.873 1.00 0.00 H new ATOM 37 N PRO A 4 11.918 20.135 -11.883 1.00 0.00 N ATOM 38 CA PRO A 4 12.926 19.064 -11.644 1.00 0.00 C ATOM 39 C PRO A 4 13.285 18.768 -10.153 1.00 0.00 C ATOM 40 O PRO A 4 13.229 17.601 -9.755 1.00 0.00 O ATOM 41 CB PRO A 4 14.120 19.522 -12.509 1.00 0.00 C ATOM 42 CG PRO A 4 13.991 21.044 -12.607 1.00 0.00 C ATOM 43 CD PRO A 4 12.483 21.301 -12.595 1.00 0.00 C ATOM 0 HA PRO A 4 12.538 18.084 -11.922 1.00 0.00 H new ATOM 0 HB2 PRO A 4 15.068 19.237 -12.053 1.00 0.00 H new ATOM 0 HB3 PRO A 4 14.090 19.061 -13.496 1.00 0.00 H new ATOM 0 HG2 PRO A 4 14.485 21.539 -11.771 1.00 0.00 H new ATOM 0 HG3 PRO A 4 14.451 21.424 -13.519 1.00 0.00 H new ATOM 0 HD2 PRO A 4 12.243 22.233 -12.084 1.00 0.00 H new ATOM 0 HD3 PRO A 4 12.085 21.380 -13.607 1.00 0.00 H new ATOM 51 N ALA A 5 13.637 19.791 -9.344 1.00 0.00 N ATOM 52 CA ALA A 5 13.980 19.613 -7.909 1.00 0.00 C ATOM 53 C ALA A 5 12.719 19.811 -7.015 1.00 0.00 C ATOM 54 O ALA A 5 12.490 20.899 -6.474 1.00 0.00 O ATOM 55 CB ALA A 5 15.124 20.591 -7.569 1.00 0.00 C ATOM 0 H ALA A 5 13.692 20.759 -9.661 1.00 0.00 H new ATOM 0 HA ALA A 5 14.324 18.598 -7.711 1.00 0.00 H new ATOM 0 HB1 ALA A 5 15.396 20.481 -6.519 1.00 0.00 H new ATOM 0 HB2 ALA A 5 15.990 20.370 -8.194 1.00 0.00 H new ATOM 0 HB3 ALA A 5 14.795 21.614 -7.754 1.00 0.00 H new ATOM 61 N CYS A 6 11.897 18.749 -6.869 1.00 0.00 N ATOM 62 CA CYS A 6 10.622 18.809 -6.102 1.00 0.00 C ATOM 63 C CYS A 6 10.828 18.518 -4.586 1.00 0.00 C ATOM 64 O CYS A 6 10.647 19.434 -3.777 1.00 0.00 O ATOM 65 CB CYS A 6 9.575 17.893 -6.776 1.00 0.00 C ATOM 66 SG CYS A 6 9.343 18.390 -8.494 1.00 0.00 S ATOM 0 H CYS A 6 12.091 17.833 -7.273 1.00 0.00 H new ATOM 0 HA CYS A 6 10.235 19.828 -6.130 1.00 0.00 H new ATOM 0 HB2 CYS A 6 9.903 16.855 -6.730 1.00 0.00 H new ATOM 0 HB3 CYS A 6 8.628 17.952 -6.240 1.00 0.00 H new ATOM 71 N GLY A 7 11.202 17.281 -4.203 1.00 0.00 N ATOM 72 CA GLY A 7 11.432 16.921 -2.789 1.00 0.00 C ATOM 73 C GLY A 7 11.747 15.422 -2.570 1.00 0.00 C ATOM 74 O GLY A 7 11.745 14.607 -3.501 1.00 0.00 O ATOM 0 H GLY A 7 11.352 16.512 -4.856 1.00 0.00 H new ATOM 0 HA2 GLY A 7 12.259 17.517 -2.402 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.549 17.186 -2.208 1.00 0.00 H new ATOM 78 N ARG A 8 12.010 15.069 -1.298 1.00 0.00 N ATOM 79 CA ARG A 8 12.335 13.673 -0.891 1.00 0.00 C ATOM 80 C ARG A 8 11.019 12.977 -0.449 1.00 0.00 C ATOM 81 O ARG A 8 10.531 13.184 0.668 1.00 0.00 O ATOM 82 CB ARG A 8 13.406 13.657 0.235 1.00 0.00 C ATOM 83 CG ARG A 8 14.823 14.106 -0.199 1.00 0.00 C ATOM 84 CD ARG A 8 15.892 14.029 0.910 1.00 0.00 C ATOM 85 NE ARG A 8 15.702 15.057 1.964 1.00 0.00 N ATOM 86 CZ ARG A 8 16.481 15.184 3.056 1.00 0.00 C ATOM 87 NH1 ARG A 8 17.525 14.399 3.320 1.00 0.00 N ATOM 88 NH2 ARG A 8 16.194 16.144 3.915 1.00 0.00 N ATOM 0 H ARG A 8 12.006 15.732 -0.523 1.00 0.00 H new ATOM 0 HA ARG A 8 12.765 13.127 -1.731 1.00 0.00 H new ATOM 0 HB2 ARG A 8 13.069 14.304 1.045 1.00 0.00 H new ATOM 0 HB3 ARG A 8 13.470 12.647 0.640 1.00 0.00 H new ATOM 0 HG2 ARG A 8 15.144 13.488 -1.038 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.769 15.132 -0.562 1.00 0.00 H new ATOM 0 HD2 ARG A 8 15.866 13.039 1.365 1.00 0.00 H new ATOM 0 HD3 ARG A 8 16.880 14.149 0.465 1.00 0.00 H new ATOM 0 HE ARG A 8 14.928 15.712 1.854 1.00 0.00 H new ATOM 0 HH11 ARG A 8 17.774 13.648 2.676 1.00 0.00 H new ATOM 0 HH12 ARG A 8 18.075 14.549 4.166 1.00 0.00 H new ATOM 0 HH21 ARG A 8 15.402 16.763 3.742 1.00 0.00 H new ATOM 0 HH22 ARG A 8 16.764 16.267 4.752 1.00 0.00 H new ATOM 102 N HIS A 9 10.435 12.189 -1.371 1.00 0.00 N ATOM 103 CA HIS A 9 9.091 11.573 -1.187 1.00 0.00 C ATOM 104 C HIS A 9 9.127 10.104 -1.699 1.00 0.00 C ATOM 105 O HIS A 9 9.102 9.186 -0.872 1.00 0.00 O ATOM 106 CB HIS A 9 7.963 12.434 -1.835 1.00 0.00 C ATOM 107 CG HIS A 9 7.674 13.777 -1.154 1.00 0.00 C ATOM 108 ND1 HIS A 9 6.994 13.922 0.047 1.00 0.00 N ATOM 109 CD2 HIS A 9 8.087 15.037 -1.629 1.00 0.00 C ATOM 110 CE1 HIS A 9 7.067 15.282 0.201 1.00 0.00 C ATOM 111 NE2 HIS A 9 7.699 16.035 -0.752 1.00 0.00 N ATOM 0 H HIS A 9 10.872 11.957 -2.263 1.00 0.00 H new ATOM 0 HA HIS A 9 8.844 11.547 -0.126 1.00 0.00 H new ATOM 0 HB2 HIS A 9 8.230 12.625 -2.874 1.00 0.00 H new ATOM 0 HB3 HIS A 9 7.044 11.848 -1.844 1.00 0.00 H new ATOM 0 HD2 HIS A 9 8.630 15.201 -2.548 1.00 0.00 H new ATOM 0 HE1 HIS A 9 6.629 15.756 1.067 1.00 0.00 H new ATOM 0 HE2 HIS A 9 7.843 17.044 -0.802 1.00 0.00 H new ATOM 120 N TYR A 10 9.195 9.873 -3.030 1.00 0.00 N ATOM 121 CA TYR A 10 9.217 8.510 -3.622 1.00 0.00 C ATOM 122 C TYR A 10 10.685 8.007 -3.760 1.00 0.00 C ATOM 123 O TYR A 10 11.521 8.656 -4.399 1.00 0.00 O ATOM 124 CB TYR A 10 8.469 8.553 -4.986 1.00 0.00 C ATOM 125 CG TYR A 10 8.318 7.189 -5.688 1.00 0.00 C ATOM 126 CD1 TYR A 10 7.356 6.270 -5.254 1.00 0.00 C ATOM 127 CD2 TYR A 10 9.176 6.840 -6.738 1.00 0.00 C ATOM 128 CE1 TYR A 10 7.257 5.019 -5.860 1.00 0.00 C ATOM 129 CE2 TYR A 10 9.074 5.589 -7.342 1.00 0.00 C ATOM 130 CZ TYR A 10 8.116 4.678 -6.903 1.00 0.00 C ATOM 131 OH TYR A 10 8.026 3.442 -7.490 1.00 0.00 O ATOM 0 H TYR A 10 9.236 10.620 -3.723 1.00 0.00 H new ATOM 0 HA TYR A 10 8.706 7.798 -2.974 1.00 0.00 H new ATOM 0 HB2 TYR A 10 7.477 8.975 -4.826 1.00 0.00 H new ATOM 0 HB3 TYR A 10 9.000 9.232 -5.653 1.00 0.00 H new ATOM 0 HD1 TYR A 10 6.688 6.531 -4.447 1.00 0.00 H new ATOM 0 HD2 TYR A 10 9.920 7.544 -7.081 1.00 0.00 H new ATOM 0 HE1 TYR A 10 6.514 4.313 -5.521 1.00 0.00 H new ATOM 0 HE2 TYR A 10 9.738 5.325 -8.152 1.00 0.00 H new ATOM 0 HH TYR A 10 8.697 3.368 -8.201 1.00 0.00 H new ATOM 141 N SER A 11 10.950 6.811 -3.203 1.00 0.00 N ATOM 142 CA SER A 11 12.234 6.087 -3.406 1.00 0.00 C ATOM 143 C SER A 11 12.206 5.203 -4.689 1.00 0.00 C ATOM 144 O SER A 11 12.930 5.479 -5.646 1.00 0.00 O ATOM 145 CB SER A 11 12.644 5.334 -2.115 1.00 0.00 C ATOM 146 OG SER A 11 11.685 4.359 -1.713 1.00 0.00 O ATOM 0 H SER A 11 10.290 6.316 -2.603 1.00 0.00 H new ATOM 0 HA SER A 11 13.024 6.814 -3.593 1.00 0.00 H new ATOM 0 HB2 SER A 11 13.606 4.846 -2.275 1.00 0.00 H new ATOM 0 HB3 SER A 11 12.782 6.054 -1.309 1.00 0.00 H new ATOM 0 HG SER A 11 11.994 3.914 -0.896 1.00 0.00 H new