USER MOD reduce.3.24.130724 H: found=0, std=0, add=74, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 75 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 NoAdj-H: A 28 LYS HZ1 : A 28 LYS NZ : A 32 GLU CD :(NH2R) USER MOD NoAdj-H: A 28 LYS HZ2 : A 28 LYS NZ : A 32 GLU CD :(NH2R) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= -0.0542 (180deg=-0.0542) USER MOD Single : A 29 ASN : amide:sc= 0.809 K(o=0.81,f=-0.042) USER MOD Single : A 34 GLN : amide:sc= 0.524 K(o=0.52,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 58 N TYR A 27 8.358 -1.379 -0.273 1.00 0.00 N ATOM 59 CA TYR A 27 8.126 -0.107 -1.037 1.00 0.00 C ATOM 60 C TYR A 27 8.991 0.948 -0.328 1.00 0.00 C ATOM 61 O TYR A 27 10.035 1.339 -0.812 1.00 0.00 O ATOM 62 CB TYR A 27 6.594 0.200 -0.971 1.00 0.00 C ATOM 63 CG TYR A 27 6.140 1.108 -2.129 1.00 0.00 C ATOM 64 CD1 TYR A 27 6.487 2.443 -2.184 1.00 0.00 C ATOM 65 CD2 TYR A 27 5.359 0.588 -3.148 1.00 0.00 C ATOM 66 CE1 TYR A 27 6.061 3.235 -3.232 1.00 0.00 C ATOM 67 CE2 TYR A 27 4.934 1.382 -4.193 1.00 0.00 C ATOM 68 CZ TYR A 27 5.284 2.714 -4.243 1.00 0.00 C ATOM 69 OH TYR A 27 4.868 3.529 -5.276 1.00 0.00 O ATOM 0 HA TYR A 27 8.400 -0.144 -2.091 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.035 -0.735 -1.002 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.360 0.680 -0.020 1.00 0.00 H new ATOM 0 HD1 TYR A 27 7.096 2.871 -1.402 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.079 -0.455 -3.124 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.341 4.278 -3.259 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.324 0.957 -4.976 1.00 0.00 H new ATOM 0 HH TYR A 27 4.329 3.008 -5.907 1.00 0.00 H new ATOM 79 N LYS A 28 8.548 1.384 0.819 1.00 0.00 N ATOM 80 CA LYS A 28 9.306 2.410 1.615 1.00 0.00 C ATOM 81 C LYS A 28 10.751 1.906 1.774 1.00 0.00 C ATOM 82 O LYS A 28 11.740 2.588 1.560 1.00 0.00 O ATOM 83 CB LYS A 28 8.640 2.559 3.009 1.00 0.00 C ATOM 84 CG LYS A 28 9.413 3.564 3.896 1.00 0.00 C ATOM 85 CD LYS A 28 9.113 5.002 3.465 1.00 0.00 C ATOM 86 CE LYS A 28 10.132 5.917 4.128 1.00 0.00 C ATOM 87 NZ LYS A 28 11.411 5.786 3.363 1.00 0.00 N ATOM 0 H LYS A 28 7.679 1.071 1.251 1.00 0.00 H new ATOM 0 HA LYS A 28 9.300 3.378 1.115 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.610 2.894 2.888 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.603 1.588 3.503 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.134 3.426 4.940 1.00 0.00 H new ATOM 0 HG3 LYS A 28 10.484 3.373 3.824 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.168 5.094 2.380 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.101 5.284 3.757 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.784 6.950 4.120 1.00 0.00 H new ATOM 0 HE3 LYS A 28 10.278 5.638 5.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 12.135 6.400 3.789 1.00 0.00 H new ATOM 99 N ASN A 29 10.776 0.654 2.148 1.00 0.00 N ATOM 100 CA ASN A 29 12.049 -0.087 2.387 1.00 0.00 C ATOM 101 C ASN A 29 12.919 -0.252 1.154 1.00 0.00 C ATOM 102 O ASN A 29 14.032 -0.728 1.223 1.00 0.00 O ATOM 103 CB ASN A 29 11.689 -1.472 2.986 1.00 0.00 C ATOM 104 CG ASN A 29 12.773 -1.957 3.955 1.00 0.00 C ATOM 105 OD1 ASN A 29 12.469 -2.647 4.901 1.00 0.00 O ATOM 106 ND2 ASN A 29 14.028 -1.655 3.798 1.00 0.00 N ATOM 0 H ASN A 29 9.936 0.096 2.303 1.00 0.00 H new ATOM 0 HA ASN A 29 12.651 0.506 3.076 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.734 -1.408 3.507 1.00 0.00 H new ATOM 0 HB3 ASN A 29 11.565 -2.198 2.182 1.00 0.00 H new ATOM 0 HD21 ASN A 29 14.722 -1.998 4.462 1.00 0.00 H new ATOM 0 HD22 ASN A 29 14.318 -1.075 3.011 1.00 0.00 H new ATOM 113 N LEU A 30 12.366 0.152 0.061 1.00 0.00 N ATOM 114 CA LEU A 30 13.050 0.084 -1.254 1.00 0.00 C ATOM 115 C LEU A 30 13.515 1.535 -1.464 1.00 0.00 C ATOM 116 O LEU A 30 14.687 1.800 -1.646 1.00 0.00 O ATOM 117 CB LEU A 30 12.000 -0.434 -2.287 1.00 0.00 C ATOM 118 CG LEU A 30 12.145 0.234 -3.656 1.00 0.00 C ATOM 119 CD1 LEU A 30 13.501 -0.109 -4.308 1.00 0.00 C ATOM 120 CD2 LEU A 30 11.015 -0.266 -4.564 1.00 0.00 C ATOM 0 H LEU A 30 11.426 0.545 0.019 1.00 0.00 H new ATOM 0 HA LEU A 30 13.902 -0.590 -1.344 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.108 -1.513 -2.400 1.00 0.00 H new ATOM 0 HB3 LEU A 30 10.996 -0.252 -1.902 1.00 0.00 H new ATOM 0 HG LEU A 30 12.093 1.315 -3.524 1.00 0.00 H new ATOM 0 HD11 LEU A 30 13.572 0.381 -5.279 1.00 0.00 H new ATOM 0 HD12 LEU A 30 14.311 0.237 -3.666 1.00 0.00 H new ATOM 0 HD13 LEU A 30 13.579 -1.188 -4.440 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.103 0.201 -5.545 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.085 -1.349 -4.669 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.052 -0.006 -4.124 1.00 0.00 H new ATOM 132 N LEU A 31 12.586 2.458 -1.436 1.00 0.00 N ATOM 133 CA LEU A 31 12.960 3.900 -1.624 1.00 0.00 C ATOM 134 C LEU A 31 14.147 4.242 -0.719 1.00 0.00 C ATOM 135 O LEU A 31 15.061 4.959 -1.069 1.00 0.00 O ATOM 136 CB LEU A 31 11.775 4.821 -1.257 1.00 0.00 C ATOM 137 CG LEU A 31 10.768 4.892 -2.422 1.00 0.00 C ATOM 138 CD1 LEU A 31 9.924 3.614 -2.572 1.00 0.00 C ATOM 139 CD2 LEU A 31 9.835 6.114 -2.242 1.00 0.00 C ATOM 0 H LEU A 31 11.592 2.281 -1.293 1.00 0.00 H new ATOM 0 HA LEU A 31 13.224 4.055 -2.670 1.00 0.00 H new ATOM 0 HB2 LEU A 31 11.279 4.446 -0.362 1.00 0.00 H new ATOM 0 HB3 LEU A 31 12.142 5.821 -1.024 1.00 0.00 H new ATOM 0 HG LEU A 31 11.355 4.995 -3.335 1.00 0.00 H new ATOM 0 HD11 LEU A 31 9.236 3.729 -3.409 1.00 0.00 H new ATOM 0 HD12 LEU A 31 10.581 2.764 -2.756 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.357 3.443 -1.657 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.127 6.156 -3.070 1.00 0.00 H new ATOM 0 HD22 LEU A 31 9.290 6.020 -1.303 1.00 0.00 H new ATOM 0 HD23 LEU A 31 10.430 7.027 -2.227 1.00 0.00 H new ATOM 151 N GLU A 32 14.071 3.683 0.452 1.00 0.00 N ATOM 152 CA GLU A 32 15.130 3.894 1.489 1.00 0.00 C ATOM 153 C GLU A 32 16.214 2.809 1.549 1.00 0.00 C ATOM 154 O GLU A 32 16.827 2.639 2.584 1.00 0.00 O ATOM 155 CB GLU A 32 14.398 4.019 2.849 1.00 0.00 C ATOM 156 CG GLU A 32 13.683 5.384 2.873 1.00 0.00 C ATOM 157 CD GLU A 32 12.552 5.425 3.898 1.00 0.00 C ATOM 158 OE1 GLU A 32 12.734 5.146 5.068 1.00 0.00 O ATOM 0 H GLU A 32 13.306 3.075 0.746 1.00 0.00 H new ATOM 0 HA GLU A 32 15.686 4.794 1.226 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.679 3.209 2.972 1.00 0.00 H new ATOM 0 HB3 GLU A 32 15.107 3.944 3.673 1.00 0.00 H new ATOM 0 HG2 GLU A 32 14.406 6.167 3.101 1.00 0.00 H new ATOM 0 HG3 GLU A 32 13.282 5.599 1.883 1.00 0.00 H new ATOM 165 N ARG A 33 16.444 2.115 0.462 1.00 0.00 N ATOM 166 CA ARG A 33 17.503 1.054 0.496 1.00 0.00 C ATOM 167 C ARG A 33 18.820 1.638 -0.062 1.00 0.00 C ATOM 168 O ARG A 33 19.893 1.330 0.416 1.00 0.00 O ATOM 169 CB ARG A 33 17.053 -0.199 -0.351 1.00 0.00 C ATOM 170 CG ARG A 33 16.818 0.043 -1.875 1.00 0.00 C ATOM 171 CD ARG A 33 17.519 -1.060 -2.689 1.00 0.00 C ATOM 172 NE ARG A 33 17.270 -0.794 -4.149 1.00 0.00 N ATOM 173 CZ ARG A 33 16.476 -1.521 -4.904 1.00 0.00 C ATOM 174 NH1 ARG A 33 15.823 -2.526 -4.394 1.00 0.00 N ATOM 175 NH2 ARG A 33 16.354 -1.209 -6.164 1.00 0.00 N ATOM 0 H ARG A 33 15.959 2.230 -0.428 1.00 0.00 H new ATOM 0 HA ARG A 33 17.658 0.728 1.525 1.00 0.00 H new ATOM 0 HB2 ARG A 33 17.810 -0.976 -0.241 1.00 0.00 H new ATOM 0 HB3 ARG A 33 16.131 -0.589 0.079 1.00 0.00 H new ATOM 0 HG2 ARG A 33 15.750 0.046 -2.092 1.00 0.00 H new ATOM 0 HG3 ARG A 33 17.204 1.021 -2.162 1.00 0.00 H new ATOM 0 HD2 ARG A 33 18.589 -1.065 -2.480 1.00 0.00 H new ATOM 0 HD3 ARG A 33 17.135 -2.041 -2.410 1.00 0.00 H new ATOM 0 HE ARG A 33 17.746 -0.001 -4.579 1.00 0.00 H new ATOM 0 HH11 ARG A 33 15.926 -2.752 -3.405 1.00 0.00 H new ATOM 0 HH12 ARG A 33 15.208 -3.087 -4.984 1.00 0.00 H new ATOM 0 HH21 ARG A 33 16.869 -0.415 -6.545 1.00 0.00 H new ATOM 0 HH22 ARG A 33 15.744 -1.759 -6.769 1.00 0.00 H new ATOM 189 N GLN A 34 18.709 2.473 -1.060 1.00 0.00 N ATOM 190 CA GLN A 34 19.910 3.118 -1.698 1.00 0.00 C ATOM 191 C GLN A 34 21.016 3.604 -0.720 1.00 0.00 C ATOM 192 O GLN A 34 22.190 3.577 -1.041 1.00 0.00 O ATOM 193 CB GLN A 34 19.408 4.313 -2.566 1.00 0.00 C ATOM 194 CG GLN A 34 20.601 4.984 -3.308 1.00 0.00 C ATOM 195 CD GLN A 34 21.326 3.943 -4.169 1.00 0.00 C ATOM 196 OE1 GLN A 34 20.881 3.585 -5.239 1.00 0.00 O ATOM 197 NE2 GLN A 34 22.436 3.419 -3.745 1.00 0.00 N ATOM 0 H GLN A 34 17.818 2.746 -1.474 1.00 0.00 H new ATOM 0 HA GLN A 34 20.397 2.343 -2.290 1.00 0.00 H new ATOM 0 HB2 GLN A 34 18.673 3.961 -3.290 1.00 0.00 H new ATOM 0 HB3 GLN A 34 18.907 5.045 -1.933 1.00 0.00 H new ATOM 0 HG2 GLN A 34 20.240 5.800 -3.934 1.00 0.00 H new ATOM 0 HG3 GLN A 34 21.293 5.418 -2.586 1.00 0.00 H new ATOM 0 HE21 GLN A 34 22.826 3.707 -2.848 1.00 0.00 H new ATOM 0 HE22 GLN A 34 22.918 2.719 -4.309 1.00 0.00 H new