USER MOD reduce.3.24.130724 H: found=0, std=0, add=36, rem=0, adj=1 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 Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 75 N ASN A 5 -1.034 -1.803 0.144 1.00 0.00 N ATOM 76 CA ASN A 5 -1.830 -2.823 -0.539 1.00 0.00 C ATOM 77 C ASN A 5 -0.929 -4.048 -0.625 1.00 0.00 C ATOM 78 O ASN A 5 0.198 -4.019 -0.150 1.00 0.00 O ATOM 79 CB ASN A 5 -2.262 -2.358 -1.943 1.00 0.00 C ATOM 80 CG ASN A 5 -3.578 -1.618 -1.925 1.00 0.00 C ATOM 81 OD1 ASN A 5 -4.574 -2.162 -1.498 1.00 0.00 O ATOM 82 ND2 ASN A 5 -3.591 -0.399 -2.394 1.00 0.00 N ATOM 0 HA ASN A 5 -2.753 -3.033 0.001 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -1.491 -1.712 -2.362 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -2.344 -3.224 -2.600 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -4.462 0.132 -2.410 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -2.730 0.022 -2.744 1.00 0.00 H new ATOM 89 N LYS A 6 -1.409 -5.116 -1.251 1.00 0.00 N ATOM 90 CA LYS A 6 -0.609 -6.336 -1.429 1.00 0.00 C ATOM 91 C LYS A 6 0.605 -6.131 -2.347 1.00 0.00 C ATOM 92 O LYS A 6 1.395 -7.044 -2.537 1.00 0.00 O ATOM 93 CB LYS A 6 -1.481 -7.456 -2.011 1.00 0.00 C ATOM 94 CG LYS A 6 -2.632 -7.876 -1.099 1.00 0.00 C ATOM 95 CD LYS A 6 -3.379 -9.077 -1.677 1.00 0.00 C ATOM 96 CE LYS A 6 -4.541 -9.486 -0.772 1.00 0.00 C ATOM 97 NZ LYS A 6 -5.253 -10.707 -1.297 1.00 0.00 N ATOM 0 H LYS A 6 -2.348 -5.168 -1.646 1.00 0.00 H new ATOM 0 HA LYS A 6 -0.237 -6.606 -0.441 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.888 -7.127 -2.967 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.854 -8.324 -2.213 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -2.245 -8.125 -0.111 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.322 -7.042 -0.970 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.756 -8.832 -2.670 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.692 -9.915 -1.794 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.167 -9.686 0.232 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.247 -8.660 -0.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.035 -10.955 -0.658 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.631 -10.508 -2.245 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -4.585 -11.502 -1.351 1.00 0.00 H new ATOM 111 N TYR A 7 0.739 -4.938 -2.914 1.00 0.00 N ATOM 112 CA TYR A 7 1.822 -4.634 -3.853 1.00 0.00 C ATOM 113 C TYR A 7 2.614 -3.383 -3.454 1.00 0.00 C ATOM 114 O TYR A 7 3.840 -3.417 -3.372 1.00 0.00 O ATOM 115 CB TYR A 7 1.229 -4.467 -5.258 1.00 0.00 C ATOM 116 CG TYR A 7 0.139 -5.479 -5.549 1.00 0.00 C ATOM 117 CD1 TYR A 7 0.456 -6.824 -5.830 1.00 0.00 C ATOM 118 CD2 TYR A 7 -1.224 -5.102 -5.530 1.00 0.00 C ATOM 119 CE1 TYR A 7 -0.568 -7.779 -6.080 1.00 0.00 C ATOM 120 CE2 TYR A 7 -2.247 -6.057 -5.777 1.00 0.00 C ATOM 121 CZ TYR A 7 -1.907 -7.384 -6.043 1.00 0.00 C ATOM 122 OH TYR A 7 -2.898 -8.304 -6.272 1.00 0.00 O ATOM 0 H TYR A 7 0.107 -4.156 -2.740 1.00 0.00 H new ATOM 0 HA TYR A 7 2.528 -5.465 -3.836 1.00 0.00 H new ATOM 0 HB2 TYR A 7 0.823 -3.461 -5.361 1.00 0.00 H new ATOM 0 HB3 TYR A 7 2.022 -4.568 -5.999 1.00 0.00 H new ATOM 0 HD1 TYR A 7 1.490 -7.133 -5.856 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -1.491 -4.076 -5.325 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -0.311 -8.805 -6.298 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -3.284 -5.757 -5.759 1.00 0.00 H new ATOM 0 HH TYR A 7 -3.772 -7.866 -6.209 1.00 0.00 H new ATOM 132 N VAL A 8 1.920 -2.282 -3.195 1.00 0.00 N ATOM 133 CA VAL A 8 2.579 -1.029 -2.805 1.00 0.00 C ATOM 134 C VAL A 8 2.598 -0.933 -1.278 1.00 0.00 C ATOM 135 O VAL A 8 1.706 -1.465 -0.611 1.00 0.00 O ATOM 136 CB VAL A 8 1.923 0.192 -3.488 1.00 0.00 C ATOM 137 CG1 VAL A 8 0.722 0.589 -2.754 1.00 0.00 C ATOM 138 CG2 VAL A 8 2.913 1.368 -3.592 1.00 0.00 C ATOM 0 H VAL A 8 0.903 -2.225 -3.246 1.00 0.00 H new ATOM 0 HA VAL A 8 3.612 -1.029 -3.153 1.00 0.00 H new ATOM 0 HB VAL A 8 1.639 -0.091 -4.502 1.00 0.00 H new ATOM 0 HG11 VAL A 8 0.266 1.450 -3.242 1.00 0.00 H new ATOM 0 HG12 VAL A 8 0.013 -0.239 -2.741 1.00 0.00 H new ATOM 0 HG13 VAL A 8 0.991 0.852 -1.731 1.00 0.00 H new ATOM 0 HG21 VAL A 8 2.424 2.213 -4.077 1.00 0.00 H new ATOM 0 HG22 VAL A 8 3.237 1.660 -2.593 1.00 0.00 H new ATOM 0 HG23 VAL A 8 3.779 1.064 -4.180 1.00 0.00 H new