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 HZ3 : 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 (180deg=0) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.24) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.061) USER MOD ----------------------------------------------------------------- ATOM 58 N TYR A 27 7.750 -2.248 -1.052 1.00 0.00 N ATOM 59 CA TYR A 27 7.491 -1.171 -2.065 1.00 0.00 C ATOM 60 C TYR A 27 8.156 0.111 -1.567 1.00 0.00 C ATOM 61 O TYR A 27 8.824 0.799 -2.309 1.00 0.00 O ATOM 62 CB TYR A 27 5.959 -0.947 -2.248 1.00 0.00 C ATOM 63 CG TYR A 27 5.763 -0.524 -3.718 1.00 0.00 C ATOM 64 CD1 TYR A 27 5.990 -1.453 -4.719 1.00 0.00 C ATOM 65 CD2 TYR A 27 5.382 0.756 -4.077 1.00 0.00 C ATOM 66 CE1 TYR A 27 5.845 -1.114 -6.045 1.00 0.00 C ATOM 67 CE2 TYR A 27 5.238 1.092 -5.410 1.00 0.00 C ATOM 68 CZ TYR A 27 5.466 0.160 -6.399 1.00 0.00 C ATOM 69 OH TYR A 27 5.316 0.499 -7.725 1.00 0.00 O ATOM 0 HA TYR A 27 7.901 -1.462 -3.032 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.403 -1.858 -2.027 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.593 -0.177 -1.569 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.285 -2.458 -4.456 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.196 1.496 -3.313 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.030 -1.852 -6.812 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.944 2.096 -5.679 1.00 0.00 H new ATOM 0 HH TYR A 27 5.043 1.438 -7.794 1.00 0.00 H new ATOM 79 N LYS A 28 7.957 0.405 -0.311 1.00 0.00 N ATOM 80 CA LYS A 28 8.575 1.635 0.272 1.00 0.00 C ATOM 81 C LYS A 28 10.076 1.333 0.392 1.00 0.00 C ATOM 82 O LYS A 28 10.912 2.122 -0.006 1.00 0.00 O ATOM 83 CB LYS A 28 7.913 1.909 1.662 1.00 0.00 C ATOM 84 CG LYS A 28 8.531 3.165 2.344 1.00 0.00 C ATOM 85 CD LYS A 28 9.841 2.797 3.079 1.00 0.00 C ATOM 86 CE LYS A 28 10.616 4.048 3.488 1.00 0.00 C ATOM 87 NZ LYS A 28 11.957 3.522 3.887 1.00 0.00 N ATOM 0 H LYS A 28 7.396 -0.149 0.336 1.00 0.00 H new ATOM 0 HA LYS A 28 8.427 2.527 -0.337 1.00 0.00 H new ATOM 0 HB2 LYS A 28 6.840 2.052 1.534 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.044 1.040 2.307 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.731 3.931 1.595 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.818 3.589 3.051 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.610 2.204 3.964 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.462 2.177 2.432 1.00 0.00 H new ATOM 0 HE2 LYS A 28 10.694 4.758 2.664 1.00 0.00 H new ATOM 0 HE3 LYS A 28 10.129 4.569 4.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 12.565 4.311 4.186 1.00 0.00 H new ATOM 99 N ASN A 29 10.378 0.187 0.954 1.00 0.00 N ATOM 100 CA ASN A 29 11.780 -0.318 1.172 1.00 0.00 C ATOM 101 C ASN A 29 12.835 -0.257 0.048 1.00 0.00 C ATOM 102 O ASN A 29 13.891 -0.844 0.171 1.00 0.00 O ATOM 103 CB ASN A 29 11.669 -1.789 1.674 1.00 0.00 C ATOM 104 CG ASN A 29 11.488 -1.743 3.187 1.00 0.00 C ATOM 105 OD1 ASN A 29 10.506 -1.241 3.685 1.00 0.00 O ATOM 106 ND2 ASN A 29 12.408 -2.245 3.954 1.00 0.00 N ATOM 0 H ASN A 29 9.665 -0.460 1.292 1.00 0.00 H new ATOM 0 HA ASN A 29 12.186 0.409 1.876 1.00 0.00 H new ATOM 0 HB2 ASN A 29 10.826 -2.293 1.202 1.00 0.00 H new ATOM 0 HB3 ASN A 29 12.564 -2.352 1.412 1.00 0.00 H new ATOM 0 HD21 ASN A 29 12.300 -2.214 4.968 1.00 0.00 H new ATOM 0 HD22 ASN A 29 13.239 -2.670 3.543 1.00 0.00 H new ATOM 113 N LEU A 30 12.522 0.443 -0.995 1.00 0.00 N ATOM 114 CA LEU A 30 13.393 0.651 -2.200 1.00 0.00 C ATOM 115 C LEU A 30 13.941 2.046 -1.902 1.00 0.00 C ATOM 116 O LEU A 30 15.115 2.316 -2.054 1.00 0.00 O ATOM 117 CB LEU A 30 12.514 0.629 -3.456 1.00 0.00 C ATOM 118 CG LEU A 30 11.478 -0.512 -3.292 1.00 0.00 C ATOM 119 CD1 LEU A 30 10.552 -0.506 -4.499 1.00 0.00 C ATOM 120 CD2 LEU A 30 12.148 -1.901 -3.178 1.00 0.00 C ATOM 0 H LEU A 30 11.625 0.922 -1.074 1.00 0.00 H new ATOM 0 HA LEU A 30 14.171 -0.093 -2.375 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.010 1.587 -3.586 1.00 0.00 H new ATOM 0 HB3 LEU A 30 13.123 0.467 -4.345 1.00 0.00 H new ATOM 0 HG LEU A 30 10.926 -0.335 -2.369 1.00 0.00 H new ATOM 0 HD11 LEU A 30 9.817 -1.304 -4.398 1.00 0.00 H new ATOM 0 HD12 LEU A 30 10.039 0.454 -4.559 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.136 -0.663 -5.406 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.381 -2.667 -3.065 1.00 0.00 H new ATOM 0 HD22 LEU A 30 12.729 -2.100 -4.079 1.00 0.00 H new ATOM 0 HD23 LEU A 30 12.807 -1.917 -2.310 1.00 0.00 H new ATOM 132 N LEU A 31 13.049 2.907 -1.469 1.00 0.00 N ATOM 133 CA LEU A 31 13.449 4.305 -1.126 1.00 0.00 C ATOM 134 C LEU A 31 14.554 4.198 -0.056 1.00 0.00 C ATOM 135 O LEU A 31 15.365 5.083 0.129 1.00 0.00 O ATOM 136 CB LEU A 31 12.228 5.070 -0.559 1.00 0.00 C ATOM 137 CG LEU A 31 11.087 5.183 -1.609 1.00 0.00 C ATOM 138 CD1 LEU A 31 9.880 5.908 -0.967 1.00 0.00 C ATOM 139 CD2 LEU A 31 11.550 6.002 -2.832 1.00 0.00 C ATOM 0 H LEU A 31 12.059 2.698 -1.339 1.00 0.00 H new ATOM 0 HA LEU A 31 13.807 4.844 -2.003 1.00 0.00 H new ATOM 0 HB2 LEU A 31 11.857 4.558 0.329 1.00 0.00 H new ATOM 0 HB3 LEU A 31 12.536 6.068 -0.246 1.00 0.00 H new ATOM 0 HG LEU A 31 10.812 4.179 -1.932 1.00 0.00 H new ATOM 0 HD11 LEU A 31 9.075 5.991 -1.697 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.531 5.340 -0.105 1.00 0.00 H new ATOM 0 HD13 LEU A 31 10.183 6.905 -0.646 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.736 6.069 -3.554 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.834 7.004 -2.512 1.00 0.00 H new ATOM 0 HD23 LEU A 31 12.407 5.512 -3.295 1.00 0.00 H new ATOM 151 N GLU A 32 14.547 3.078 0.624 1.00 0.00 N ATOM 152 CA GLU A 32 15.566 2.840 1.701 1.00 0.00 C ATOM 153 C GLU A 32 16.728 1.955 1.222 1.00 0.00 C ATOM 154 O GLU A 32 17.368 1.307 2.028 1.00 0.00 O ATOM 155 CB GLU A 32 14.851 2.166 2.924 1.00 0.00 C ATOM 156 CG GLU A 32 14.296 3.232 3.922 1.00 0.00 C ATOM 157 CD GLU A 32 13.075 3.927 3.344 1.00 0.00 C ATOM 158 OE1 GLU A 32 13.177 4.764 2.467 1.00 0.00 O ATOM 0 H GLU A 32 13.882 2.318 0.482 1.00 0.00 H new ATOM 0 HA GLU A 32 15.995 3.801 1.984 1.00 0.00 H new ATOM 0 HB2 GLU A 32 14.034 1.539 2.568 1.00 0.00 H new ATOM 0 HB3 GLU A 32 15.553 1.512 3.442 1.00 0.00 H new ATOM 0 HG2 GLU A 32 14.035 2.752 4.865 1.00 0.00 H new ATOM 0 HG3 GLU A 32 15.069 3.968 4.142 1.00 0.00 H new ATOM 165 N ARG A 33 16.988 1.952 -0.060 1.00 0.00 N ATOM 166 CA ARG A 33 18.113 1.105 -0.585 1.00 0.00 C ATOM 167 C ARG A 33 19.398 1.896 -0.864 1.00 0.00 C ATOM 168 O ARG A 33 20.374 1.364 -1.355 1.00 0.00 O ATOM 169 CB ARG A 33 17.563 0.391 -1.845 1.00 0.00 C ATOM 170 CG ARG A 33 16.439 -0.587 -1.429 1.00 0.00 C ATOM 171 CD ARG A 33 16.876 -1.629 -0.364 1.00 0.00 C ATOM 172 NE ARG A 33 17.945 -2.544 -0.909 1.00 0.00 N ATOM 173 CZ ARG A 33 17.967 -3.827 -0.640 1.00 0.00 C ATOM 174 NH1 ARG A 33 17.064 -4.335 0.152 1.00 0.00 N ATOM 175 NH2 ARG A 33 18.905 -4.564 -1.165 1.00 0.00 N ATOM 0 H ARG A 33 16.480 2.490 -0.762 1.00 0.00 H new ATOM 0 HA ARG A 33 18.424 0.383 0.170 1.00 0.00 H new ATOM 0 HB2 ARG A 33 17.179 1.124 -2.554 1.00 0.00 H new ATOM 0 HB3 ARG A 33 18.364 -0.150 -2.349 1.00 0.00 H new ATOM 0 HG2 ARG A 33 15.598 -0.014 -1.039 1.00 0.00 H new ATOM 0 HG3 ARG A 33 16.083 -1.114 -2.314 1.00 0.00 H new ATOM 0 HD2 ARG A 33 17.250 -1.115 0.521 1.00 0.00 H new ATOM 0 HD3 ARG A 33 16.014 -2.218 -0.051 1.00 0.00 H new ATOM 0 HE ARG A 33 18.674 -2.152 -1.506 1.00 0.00 H new ATOM 0 HH11 ARG A 33 16.346 -3.735 0.558 1.00 0.00 H new ATOM 0 HH12 ARG A 33 17.076 -5.332 0.365 1.00 0.00 H new ATOM 0 HH21 ARG A 33 19.606 -4.141 -1.774 1.00 0.00 H new ATOM 0 HH22 ARG A 33 18.938 -5.564 -0.967 1.00 0.00 H new ATOM 189 N GLN A 34 19.332 3.155 -0.532 1.00 0.00 N ATOM 190 CA GLN A 34 20.489 4.095 -0.706 1.00 0.00 C ATOM 191 C GLN A 34 21.070 4.185 0.716 1.00 0.00 C ATOM 192 O GLN A 34 22.149 3.720 1.022 1.00 0.00 O ATOM 193 CB GLN A 34 20.030 5.516 -1.139 1.00 0.00 C ATOM 194 CG GLN A 34 20.392 5.819 -2.607 1.00 0.00 C ATOM 195 CD GLN A 34 20.231 7.331 -2.799 1.00 0.00 C ATOM 196 OE1 GLN A 34 20.950 8.116 -2.220 1.00 0.00 O ATOM 197 NE2 GLN A 34 19.310 7.794 -3.590 1.00 0.00 N ATOM 0 H GLN A 34 18.500 3.590 -0.134 1.00 0.00 H new ATOM 0 HA GLN A 34 21.182 3.747 -1.472 1.00 0.00 H new ATOM 0 HB2 GLN A 34 18.952 5.605 -1.006 1.00 0.00 H new ATOM 0 HB3 GLN A 34 20.493 6.260 -0.491 1.00 0.00 H new ATOM 0 HG2 GLN A 34 21.414 5.508 -2.825 1.00 0.00 H new ATOM 0 HG3 GLN A 34 19.740 5.271 -3.287 1.00 0.00 H new ATOM 0 HE21 GLN A 34 18.694 7.151 -4.087 1.00 0.00 H new ATOM 0 HE22 GLN A 34 19.203 8.801 -3.714 1.00 0.00 H new