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+ -147:sc= 0.137 (180deg=0.00631) 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 5.347 15.721 -10.547 1.00 0.00 N ATOM 2 CA CYS A 1 5.575 17.182 -10.495 1.00 0.00 C ATOM 3 C CYS A 1 6.197 17.723 -11.811 1.00 0.00 C ATOM 4 O CYS A 1 6.993 17.053 -12.480 1.00 0.00 O ATOM 5 CB CYS A 1 6.435 17.539 -9.266 1.00 0.00 C ATOM 6 SG CYS A 1 8.078 16.797 -9.364 1.00 0.00 S ATOM 0 H1 CYS A 1 4.500 15.482 -9.993 1.00 0.00 H new ATOM 0 H2 CYS A 1 5.209 15.426 -11.535 1.00 0.00 H new ATOM 0 H3 CYS A 1 6.172 15.227 -10.150 1.00 0.00 H new ATOM 0 HA CYS A 1 4.607 17.672 -10.392 1.00 0.00 H new ATOM 0 HB2 CYS A 1 6.529 18.622 -9.189 1.00 0.00 H new ATOM 0 HB3 CYS A 1 5.935 17.197 -8.360 1.00 0.00 H new ATOM 13 N ALA A 2 5.841 18.977 -12.147 1.00 0.00 N ATOM 14 CA ALA A 2 6.365 19.681 -13.351 1.00 0.00 C ATOM 15 C ALA A 2 7.858 20.122 -13.268 1.00 0.00 C ATOM 16 O ALA A 2 8.617 19.834 -14.198 1.00 0.00 O ATOM 17 CB ALA A 2 5.440 20.872 -13.672 1.00 0.00 C ATOM 0 H ALA A 2 5.186 19.535 -11.600 1.00 0.00 H new ATOM 0 HA ALA A 2 6.357 18.955 -14.164 1.00 0.00 H new ATOM 0 HB1 ALA A 2 5.813 21.396 -14.552 1.00 0.00 H new ATOM 0 HB2 ALA A 2 4.432 20.507 -13.867 1.00 0.00 H new ATOM 0 HB3 ALA A 2 5.420 21.556 -12.824 1.00 0.00 H new ATOM 23 N ASN A 3 8.279 20.798 -12.177 1.00 0.00 N ATOM 24 CA ASN A 3 9.687 21.254 -11.990 1.00 0.00 C ATOM 25 C ASN A 3 10.651 20.080 -11.586 1.00 0.00 C ATOM 26 O ASN A 3 10.202 19.161 -10.890 1.00 0.00 O ATOM 27 CB ASN A 3 9.742 22.381 -10.919 1.00 0.00 C ATOM 28 CG ASN A 3 9.129 23.729 -11.351 1.00 0.00 C ATOM 29 OD1 ASN A 3 9.716 24.474 -12.136 1.00 0.00 O ATOM 30 ND2 ASN A 3 7.950 24.070 -10.853 1.00 0.00 N ATOM 0 H ASN A 3 7.663 21.045 -11.402 1.00 0.00 H new ATOM 0 HA ASN A 3 10.033 21.638 -12.950 1.00 0.00 H new ATOM 0 HB2 ASN A 3 9.225 22.035 -10.024 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.783 22.546 -10.642 1.00 0.00 H new ATOM 0 HD21 ASN A 3 7.521 24.956 -11.119 1.00 0.00 H new ATOM 0 HD22 ASN A 3 7.471 23.446 -10.203 1.00 0.00 H new ATOM 37 N PRO A 4 11.965 20.062 -11.967 1.00 0.00 N ATOM 38 CA PRO A 4 12.892 18.936 -11.655 1.00 0.00 C ATOM 39 C PRO A 4 13.281 18.723 -10.157 1.00 0.00 C ATOM 40 O PRO A 4 13.279 17.572 -9.710 1.00 0.00 O ATOM 41 CB PRO A 4 14.097 19.222 -12.577 1.00 0.00 C ATOM 42 CG PRO A 4 14.067 20.729 -12.831 1.00 0.00 C ATOM 43 CD PRO A 4 12.597 21.102 -12.804 1.00 0.00 C ATOM 0 HA PRO A 4 12.406 17.978 -11.837 1.00 0.00 H new ATOM 0 HB2 PRO A 4 15.033 18.922 -12.105 1.00 0.00 H new ATOM 0 HB3 PRO A 4 14.018 18.665 -13.511 1.00 0.00 H new ATOM 0 HG2 PRO A 4 14.625 21.269 -12.067 1.00 0.00 H new ATOM 0 HG3 PRO A 4 14.520 20.977 -13.791 1.00 0.00 H new ATOM 0 HD2 PRO A 4 12.448 22.096 -12.382 1.00 0.00 H new ATOM 0 HD3 PRO A 4 12.173 21.115 -13.808 1.00 0.00 H new ATOM 51 N ALA A 5 13.600 19.793 -9.397 1.00 0.00 N ATOM 52 CA ALA A 5 13.932 19.693 -7.953 1.00 0.00 C ATOM 53 C ALA A 5 12.644 19.826 -7.083 1.00 0.00 C ATOM 54 O ALA A 5 12.321 20.914 -6.592 1.00 0.00 O ATOM 55 CB ALA A 5 14.993 20.766 -7.631 1.00 0.00 C ATOM 0 H ALA A 5 13.636 20.745 -9.761 1.00 0.00 H new ATOM 0 HA ALA A 5 14.349 18.714 -7.715 1.00 0.00 H new ATOM 0 HB1 ALA A 5 15.255 20.713 -6.574 1.00 0.00 H new ATOM 0 HB2 ALA A 5 15.883 20.590 -8.234 1.00 0.00 H new ATOM 0 HB3 ALA A 5 14.592 21.754 -7.857 1.00 0.00 H new ATOM 61 N CYS A 6 11.904 18.710 -6.906 1.00 0.00 N ATOM 62 CA CYS A 6 10.611 18.701 -6.169 1.00 0.00 C ATOM 63 C CYS A 6 10.802 18.512 -4.635 1.00 0.00 C ATOM 64 O CYS A 6 10.517 19.449 -3.882 1.00 0.00 O ATOM 65 CB CYS A 6 9.661 17.664 -6.810 1.00 0.00 C ATOM 66 SG CYS A 6 9.414 18.046 -8.555 1.00 0.00 S ATOM 0 H CYS A 6 12.178 17.795 -7.264 1.00 0.00 H new ATOM 0 HA CYS A 6 10.142 19.680 -6.263 1.00 0.00 H new ATOM 0 HB2 CYS A 6 10.078 16.663 -6.704 1.00 0.00 H new ATOM 0 HB3 CYS A 6 8.703 17.666 -6.290 1.00 0.00 H new ATOM 71 N GLY A 7 11.276 17.336 -4.175 1.00 0.00 N ATOM 72 CA GLY A 7 11.497 17.075 -2.738 1.00 0.00 C ATOM 73 C GLY A 7 11.947 15.627 -2.429 1.00 0.00 C ATOM 74 O GLY A 7 12.059 14.770 -3.313 1.00 0.00 O ATOM 0 H GLY A 7 11.514 16.550 -4.780 1.00 0.00 H new ATOM 0 HA2 GLY A 7 12.251 17.768 -2.364 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.575 17.283 -2.194 1.00 0.00 H new ATOM 78 N ARG A 8 12.197 15.367 -1.132 1.00 0.00 N ATOM 79 CA ARG A 8 12.641 14.034 -0.639 1.00 0.00 C ATOM 80 C ARG A 8 11.383 13.221 -0.228 1.00 0.00 C ATOM 81 O ARG A 8 10.796 13.450 0.836 1.00 0.00 O ATOM 82 CB ARG A 8 13.643 14.181 0.540 1.00 0.00 C ATOM 83 CG ARG A 8 15.028 14.760 0.158 1.00 0.00 C ATOM 84 CD ARG A 8 16.036 14.841 1.322 1.00 0.00 C ATOM 85 NE ARG A 8 15.681 15.885 2.318 1.00 0.00 N ATOM 86 CZ ARG A 8 16.381 16.134 3.442 1.00 0.00 C ATOM 87 NH1 ARG A 8 17.483 15.475 3.796 1.00 0.00 N ATOM 88 NH2 ARG A 8 15.948 17.092 4.242 1.00 0.00 N ATOM 0 H ARG A 8 12.100 16.065 -0.394 1.00 0.00 H new ATOM 0 HA ARG A 8 13.170 13.501 -1.429 1.00 0.00 H new ATOM 0 HB2 ARG A 8 13.195 14.823 1.299 1.00 0.00 H new ATOM 0 HB3 ARG A 8 13.789 13.202 0.996 1.00 0.00 H new ATOM 0 HG2 ARG A 8 15.457 14.146 -0.634 1.00 0.00 H new ATOM 0 HG3 ARG A 8 14.888 15.760 -0.253 1.00 0.00 H new ATOM 0 HD2 ARG A 8 16.088 13.873 1.820 1.00 0.00 H new ATOM 0 HD3 ARG A 8 17.029 15.048 0.923 1.00 0.00 H new ATOM 0 HE ARG A 8 14.852 16.451 2.139 1.00 0.00 H new ATOM 0 HH11 ARG A 8 17.845 14.730 3.201 1.00 0.00 H new ATOM 0 HH12 ARG A 8 17.965 15.715 4.662 1.00 0.00 H new ATOM 0 HH21 ARG A 8 15.108 17.617 4.001 1.00 0.00 H new ATOM 0 HH22 ARG A 8 16.454 17.307 5.101 1.00 0.00 H new ATOM 102 N HIS A 9 10.960 12.306 -1.119 1.00 0.00 N ATOM 103 CA HIS A 9 9.683 11.551 -0.973 1.00 0.00 C ATOM 104 C HIS A 9 9.900 10.056 -1.346 1.00 0.00 C ATOM 105 O HIS A 9 9.782 9.202 -0.462 1.00 0.00 O ATOM 106 CB HIS A 9 8.519 12.211 -1.774 1.00 0.00 C ATOM 107 CG HIS A 9 8.031 13.565 -1.249 1.00 0.00 C ATOM 108 ND1 HIS A 9 7.249 13.736 -0.115 1.00 0.00 N ATOM 109 CD2 HIS A 9 8.331 14.818 -1.820 1.00 0.00 C ATOM 110 CE1 HIS A 9 7.153 15.103 -0.093 1.00 0.00 C ATOM 111 NE2 HIS A 9 7.765 15.837 -1.074 1.00 0.00 N ATOM 0 H HIS A 9 11.484 12.063 -1.960 1.00 0.00 H new ATOM 0 HA HIS A 9 9.376 11.589 0.072 1.00 0.00 H new ATOM 0 HB2 HIS A 9 8.841 12.338 -2.808 1.00 0.00 H new ATOM 0 HB3 HIS A 9 7.675 11.522 -1.786 1.00 0.00 H new ATOM 0 HD2 HIS A 9 8.920 14.963 -2.714 1.00 0.00 H new ATOM 0 HE1 HIS A 9 6.599 15.597 0.691 1.00 0.00 H new ATOM 0 HE2 HIS A 9 7.795 16.847 -1.215 1.00 0.00 H new ATOM 120 N TYR A 10 10.186 9.737 -2.629 1.00 0.00 N ATOM 121 CA TYR A 10 10.321 8.335 -3.112 1.00 0.00 C ATOM 122 C TYR A 10 11.588 8.261 -4.005 1.00 0.00 C ATOM 123 O TYR A 10 11.630 8.848 -5.093 1.00 0.00 O ATOM 124 CB TYR A 10 9.055 7.873 -3.893 1.00 0.00 C ATOM 125 CG TYR A 10 7.775 7.720 -3.048 1.00 0.00 C ATOM 126 CD1 TYR A 10 7.572 6.574 -2.271 1.00 0.00 C ATOM 127 CD2 TYR A 10 6.815 8.739 -3.030 1.00 0.00 C ATOM 128 CE1 TYR A 10 6.428 6.451 -1.485 1.00 0.00 C ATOM 129 CE2 TYR A 10 5.674 8.616 -2.241 1.00 0.00 C ATOM 130 CZ TYR A 10 5.479 7.472 -1.471 1.00 0.00 C ATOM 131 OH TYR A 10 4.354 7.351 -0.694 1.00 0.00 O ATOM 0 H TYR A 10 10.330 10.436 -3.358 1.00 0.00 H new ATOM 0 HA TYR A 10 10.419 7.660 -2.262 1.00 0.00 H new ATOM 0 HB2 TYR A 10 8.860 8.590 -4.691 1.00 0.00 H new ATOM 0 HB3 TYR A 10 9.272 6.917 -4.369 1.00 0.00 H new ATOM 0 HD1 TYR A 10 8.305 5.781 -2.281 1.00 0.00 H new ATOM 0 HD2 TYR A 10 6.960 9.625 -3.631 1.00 0.00 H new ATOM 0 HE1 TYR A 10 6.277 5.565 -0.887 1.00 0.00 H new ATOM 0 HE2 TYR A 10 4.940 9.408 -2.226 1.00 0.00 H new ATOM 0 HH TYR A 10 3.797 8.150 -0.798 1.00 0.00 H new ATOM 141 N SER A 11 12.615 7.527 -3.532 1.00 0.00 N ATOM 142 CA SER A 11 13.902 7.368 -4.258 1.00 0.00 C ATOM 143 C SER A 11 13.853 6.106 -5.162 1.00 0.00 C ATOM 144 O SER A 11 13.753 4.970 -4.695 1.00 0.00 O ATOM 145 CB SER A 11 15.047 7.302 -3.222 1.00 0.00 C ATOM 146 OG SER A 11 16.314 7.275 -3.870 1.00 0.00 O ATOM 0 H SER A 11 12.582 7.029 -2.643 1.00 0.00 H new ATOM 0 HA SER A 11 14.080 8.220 -4.914 1.00 0.00 H new ATOM 0 HB2 SER A 11 14.992 8.164 -2.557 1.00 0.00 H new ATOM 0 HB3 SER A 11 14.932 6.413 -2.602 1.00 0.00 H new ATOM 0 HG SER A 11 17.025 7.235 -3.197 1.00 0.00 H new