USER MOD reduce.3.24.130724 H: found=0, std=0, add=36, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 37 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 Set 1.1: A 6 LYS NZ :NH3+ -175:sc= 0.0464 (180deg=0) USER MOD Set 1.2: A 7 TYR OH : rot 180:sc= 0.0449 USER MOD Single : A 5 ASN : amide:sc= -0.0747 K(o=-0.075,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 75 N ASN A 5 -1.430 -1.135 0.724 1.00 0.00 N ATOM 76 CA ASN A 5 -2.311 -2.135 0.118 1.00 0.00 C ATOM 77 C ASN A 5 -1.511 -3.405 -0.151 1.00 0.00 C ATOM 78 O ASN A 5 -0.319 -3.467 0.112 1.00 0.00 O ATOM 79 CB ASN A 5 -2.967 -1.602 -1.174 1.00 0.00 C ATOM 80 CG ASN A 5 -1.967 -1.367 -2.287 1.00 0.00 C ATOM 81 OD1 ASN A 5 -0.968 -0.721 -2.091 1.00 0.00 O ATOM 82 ND2 ASN A 5 -2.230 -1.902 -3.454 1.00 0.00 N ATOM 0 HA ASN A 5 -3.122 -2.361 0.811 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -3.721 -2.313 -1.513 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -3.485 -0.669 -0.954 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -1.580 -1.777 -4.230 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -3.085 -2.443 -3.586 1.00 0.00 H new ATOM 89 N LYS A 6 -2.181 -4.420 -0.680 1.00 0.00 N ATOM 90 CA LYS A 6 -1.572 -5.735 -0.923 1.00 0.00 C ATOM 91 C LYS A 6 -0.224 -5.714 -1.659 1.00 0.00 C ATOM 92 O LYS A 6 0.633 -6.542 -1.381 1.00 0.00 O ATOM 93 CB LYS A 6 -2.566 -6.605 -1.709 1.00 0.00 C ATOM 94 CG LYS A 6 -2.157 -8.072 -1.832 1.00 0.00 C ATOM 95 CD LYS A 6 -3.162 -8.857 -2.661 1.00 0.00 C ATOM 96 CE LYS A 6 -2.696 -10.299 -2.843 1.00 0.00 C ATOM 97 NZ LYS A 6 -3.564 -11.044 -3.820 1.00 0.00 N ATOM 0 H LYS A 6 -3.162 -4.362 -0.955 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.353 -6.144 0.063 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -3.541 -6.551 -1.224 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.684 -6.188 -2.709 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.171 -8.140 -2.292 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -2.077 -8.514 -0.839 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -4.136 -8.843 -2.172 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.287 -8.384 -3.635 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.664 -10.307 -3.194 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -2.710 -10.810 -1.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -3.271 -12.041 -3.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.557 -10.986 -3.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.465 -10.621 -4.765 1.00 0.00 H new ATOM 111 N TYR A 7 -0.041 -4.787 -2.592 1.00 0.00 N ATOM 112 CA TYR A 7 1.186 -4.754 -3.393 1.00 0.00 C ATOM 113 C TYR A 7 2.118 -3.574 -3.116 1.00 0.00 C ATOM 114 O TYR A 7 3.243 -3.561 -3.599 1.00 0.00 O ATOM 115 CB TYR A 7 0.818 -4.774 -4.878 1.00 0.00 C ATOM 116 CG TYR A 7 -0.091 -5.931 -5.252 1.00 0.00 C ATOM 117 CD1 TYR A 7 0.284 -7.266 -4.986 1.00 0.00 C ATOM 118 CD2 TYR A 7 -1.335 -5.697 -5.877 1.00 0.00 C ATOM 119 CE1 TYR A 7 -0.570 -8.349 -5.334 1.00 0.00 C ATOM 120 CE2 TYR A 7 -2.189 -6.779 -6.230 1.00 0.00 C ATOM 121 CZ TYR A 7 -1.796 -8.092 -5.953 1.00 0.00 C ATOM 122 OH TYR A 7 -2.628 -9.134 -6.284 1.00 0.00 O ATOM 0 H TYR A 7 -0.715 -4.055 -2.814 1.00 0.00 H new ATOM 0 HA TYR A 7 1.749 -5.640 -3.101 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.327 -3.836 -5.137 1.00 0.00 H new ATOM 0 HB3 TYR A 7 1.731 -4.831 -5.471 1.00 0.00 H new ATOM 0 HD1 TYR A 7 1.233 -7.468 -4.511 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.642 -4.684 -6.090 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -0.272 -9.365 -5.121 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -3.137 -6.587 -6.710 1.00 0.00 H new ATOM 0 HH TYR A 7 -3.440 -8.783 -6.706 1.00 0.00 H new ATOM 132 N VAL A 8 1.668 -2.592 -2.346 1.00 0.00 N ATOM 133 CA VAL A 8 2.492 -1.427 -2.034 1.00 0.00 C ATOM 134 C VAL A 8 2.376 -1.088 -0.542 1.00 0.00 C ATOM 135 O VAL A 8 1.284 -0.991 0.025 1.00 0.00 O ATOM 136 CB VAL A 8 2.119 -0.221 -2.975 1.00 0.00 C ATOM 137 CG1 VAL A 8 1.969 1.091 -2.211 1.00 0.00 C ATOM 138 CG2 VAL A 8 3.174 -0.071 -4.075 1.00 0.00 C ATOM 0 H VAL A 8 0.739 -2.577 -1.926 1.00 0.00 H new ATOM 0 HA VAL A 8 3.541 -1.653 -2.227 1.00 0.00 H new ATOM 0 HB VAL A 8 1.150 -0.446 -3.420 1.00 0.00 H new ATOM 0 HG11 VAL A 8 1.712 1.890 -2.907 1.00 0.00 H new ATOM 0 HG12 VAL A 8 1.180 0.990 -1.466 1.00 0.00 H new ATOM 0 HG13 VAL A 8 2.909 1.332 -1.714 1.00 0.00 H new ATOM 0 HG21 VAL A 8 2.909 0.765 -4.722 1.00 0.00 H new ATOM 0 HG22 VAL A 8 4.148 0.115 -3.622 1.00 0.00 H new ATOM 0 HG23 VAL A 8 3.217 -0.986 -4.665 1.00 0.00 H new