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) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.18) USER MOD ----------------------------------------------------------------- ATOM 58 N TYR A 27 8.450 -1.540 -1.064 1.00 0.00 N ATOM 59 CA TYR A 27 8.169 -0.240 -1.764 1.00 0.00 C ATOM 60 C TYR A 27 8.863 0.874 -0.967 1.00 0.00 C ATOM 61 O TYR A 27 9.735 1.578 -1.437 1.00 0.00 O ATOM 62 CB TYR A 27 6.623 -0.060 -1.807 1.00 0.00 C ATOM 63 CG TYR A 27 6.184 1.143 -2.668 1.00 0.00 C ATOM 64 CD1 TYR A 27 6.463 1.181 -4.022 1.00 0.00 C ATOM 65 CD2 TYR A 27 5.490 2.198 -2.105 1.00 0.00 C ATOM 66 CE1 TYR A 27 6.052 2.252 -4.794 1.00 0.00 C ATOM 67 CE2 TYR A 27 5.080 3.268 -2.880 1.00 0.00 C ATOM 68 CZ TYR A 27 5.359 3.301 -4.230 1.00 0.00 C ATOM 69 OH TYR A 27 4.953 4.364 -5.012 1.00 0.00 O ATOM 0 HA TYR A 27 8.547 -0.215 -2.786 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.167 -0.968 -2.201 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.249 0.070 -0.792 1.00 0.00 H new ATOM 0 HD1 TYR A 27 7.006 0.368 -4.480 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.266 2.187 -1.049 1.00 0.00 H new ATOM 0 HE1 TYR A 27 6.277 2.266 -5.850 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.538 4.083 -2.424 1.00 0.00 H new ATOM 0 HH TYR A 27 4.476 5.016 -4.456 1.00 0.00 H new ATOM 79 N LYS A 28 8.444 0.973 0.261 1.00 0.00 N ATOM 80 CA LYS A 28 8.984 1.994 1.205 1.00 0.00 C ATOM 81 C LYS A 28 10.435 1.552 1.492 1.00 0.00 C ATOM 82 O LYS A 28 11.396 2.299 1.393 1.00 0.00 O ATOM 83 CB LYS A 28 8.038 1.956 2.447 1.00 0.00 C ATOM 84 CG LYS A 28 8.058 3.262 3.273 1.00 0.00 C ATOM 85 CD LYS A 28 9.431 3.486 3.905 1.00 0.00 C ATOM 86 CE LYS A 28 10.012 4.795 3.384 1.00 0.00 C ATOM 87 NZ LYS A 28 11.464 4.738 3.688 1.00 0.00 N ATOM 0 H LYS A 28 7.727 0.370 0.664 1.00 0.00 H new ATOM 0 HA LYS A 28 9.013 3.022 0.845 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.019 1.762 2.113 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.327 1.124 3.089 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.806 4.107 2.632 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.297 3.216 4.052 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.344 3.519 4.991 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.096 2.657 3.663 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.840 4.901 2.313 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.544 5.652 3.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 11.923 5.610 3.355 1.00 0.00 H new ATOM 99 N ASN A 29 10.557 0.295 1.823 1.00 0.00 N ATOM 100 CA ASN A 29 11.921 -0.243 2.126 1.00 0.00 C ATOM 101 C ASN A 29 12.729 -0.497 0.859 1.00 0.00 C ATOM 102 O ASN A 29 13.791 -1.088 0.891 1.00 0.00 O ATOM 103 CB ASN A 29 11.805 -1.552 2.917 1.00 0.00 C ATOM 104 CG ASN A 29 10.974 -1.315 4.173 1.00 0.00 C ATOM 105 OD1 ASN A 29 11.340 -0.574 5.060 1.00 0.00 O ATOM 106 ND2 ASN A 29 9.840 -1.929 4.283 1.00 0.00 N ATOM 0 H ASN A 29 9.790 -0.374 1.897 1.00 0.00 H new ATOM 0 HA ASN A 29 12.442 0.511 2.717 1.00 0.00 H new ATOM 0 HB2 ASN A 29 11.341 -2.322 2.301 1.00 0.00 H new ATOM 0 HB3 ASN A 29 12.797 -1.915 3.187 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.262 -1.788 5.111 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.525 -2.554 3.541 1.00 0.00 H new ATOM 113 N LEU A 30 12.191 -0.031 -0.230 1.00 0.00 N ATOM 114 CA LEU A 30 12.850 -0.177 -1.546 1.00 0.00 C ATOM 115 C LEU A 30 13.411 1.242 -1.617 1.00 0.00 C ATOM 116 O LEU A 30 14.605 1.424 -1.679 1.00 0.00 O ATOM 117 CB LEU A 30 11.780 -0.489 -2.641 1.00 0.00 C ATOM 118 CG LEU A 30 12.166 0.193 -3.970 1.00 0.00 C ATOM 119 CD1 LEU A 30 13.530 -0.318 -4.491 1.00 0.00 C ATOM 120 CD2 LEU A 30 11.091 -0.055 -5.038 1.00 0.00 C ATOM 0 H LEU A 30 11.296 0.458 -0.259 1.00 0.00 H new ATOM 0 HA LEU A 30 13.583 -0.972 -1.683 1.00 0.00 H new ATOM 0 HB2 LEU A 30 11.700 -1.566 -2.786 1.00 0.00 H new ATOM 0 HB3 LEU A 30 10.801 -0.138 -2.314 1.00 0.00 H new ATOM 0 HG LEU A 30 12.245 1.262 -3.774 1.00 0.00 H new ATOM 0 HD11 LEU A 30 13.772 0.183 -5.429 1.00 0.00 H new ATOM 0 HD12 LEU A 30 14.304 -0.103 -3.755 1.00 0.00 H new ATOM 0 HD13 LEU A 30 13.476 -1.394 -4.657 1.00 0.00 H new ATOM 0 HD21 LEU A 30 11.382 0.434 -5.968 1.00 0.00 H new ATOM 0 HD22 LEU A 30 10.988 -1.127 -5.209 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.139 0.351 -4.697 1.00 0.00 H new ATOM 132 N LEU A 31 12.540 2.221 -1.607 1.00 0.00 N ATOM 133 CA LEU A 31 12.994 3.648 -1.658 1.00 0.00 C ATOM 134 C LEU A 31 14.128 3.857 -0.644 1.00 0.00 C ATOM 135 O LEU A 31 15.132 4.480 -0.931 1.00 0.00 O ATOM 136 CB LEU A 31 11.808 4.588 -1.321 1.00 0.00 C ATOM 137 CG LEU A 31 10.801 4.690 -2.504 1.00 0.00 C ATOM 138 CD1 LEU A 31 9.575 5.513 -2.048 1.00 0.00 C ATOM 139 CD2 LEU A 31 11.448 5.453 -3.689 1.00 0.00 C ATOM 0 H LEU A 31 11.529 2.094 -1.566 1.00 0.00 H new ATOM 0 HA LEU A 31 13.356 3.879 -2.660 1.00 0.00 H new ATOM 0 HB2 LEU A 31 11.292 4.220 -0.434 1.00 0.00 H new ATOM 0 HB3 LEU A 31 12.188 5.581 -1.079 1.00 0.00 H new ATOM 0 HG LEU A 31 10.517 3.683 -2.809 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.863 5.591 -2.870 1.00 0.00 H new ATOM 0 HD12 LEU A 31 9.099 5.018 -1.201 1.00 0.00 H new ATOM 0 HD13 LEU A 31 9.897 6.511 -1.751 1.00 0.00 H new ATOM 0 HD21 LEU A 31 10.736 5.519 -4.511 1.00 0.00 H new ATOM 0 HD22 LEU A 31 11.725 6.457 -3.367 1.00 0.00 H new ATOM 0 HD23 LEU A 31 12.339 4.920 -4.022 1.00 0.00 H new ATOM 151 N GLU A 32 13.946 3.308 0.531 1.00 0.00 N ATOM 152 CA GLU A 32 15.004 3.468 1.574 1.00 0.00 C ATOM 153 C GLU A 32 16.095 2.394 1.519 1.00 0.00 C ATOM 154 O GLU A 32 16.696 2.093 2.534 1.00 0.00 O ATOM 155 CB GLU A 32 14.330 3.453 2.985 1.00 0.00 C ATOM 156 CG GLU A 32 13.770 4.851 3.317 1.00 0.00 C ATOM 157 CD GLU A 32 12.368 4.974 2.774 1.00 0.00 C ATOM 158 OE1 GLU A 32 12.159 5.257 1.610 1.00 0.00 O ATOM 0 H GLU A 32 13.128 2.766 0.810 1.00 0.00 H new ATOM 0 HA GLU A 32 15.500 4.419 1.378 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.527 2.716 3.006 1.00 0.00 H new ATOM 0 HB3 GLU A 32 15.056 3.154 3.741 1.00 0.00 H new ATOM 0 HG2 GLU A 32 13.768 5.007 4.396 1.00 0.00 H new ATOM 0 HG3 GLU A 32 14.408 5.622 2.884 1.00 0.00 H new ATOM 165 N ARG A 33 16.338 1.861 0.347 1.00 0.00 N ATOM 166 CA ARG A 33 17.397 0.806 0.206 1.00 0.00 C ATOM 167 C ARG A 33 18.683 1.518 -0.192 1.00 0.00 C ATOM 168 O ARG A 33 19.767 1.094 0.156 1.00 0.00 O ATOM 169 CB ARG A 33 16.973 -0.249 -0.893 1.00 0.00 C ATOM 170 CG ARG A 33 17.060 0.234 -2.388 1.00 0.00 C ATOM 171 CD ARG A 33 18.481 0.023 -3.000 1.00 0.00 C ATOM 172 NE ARG A 33 18.356 -0.878 -4.213 1.00 0.00 N ATOM 173 CZ ARG A 33 18.761 -2.126 -4.253 1.00 0.00 C ATOM 174 NH1 ARG A 33 19.289 -2.646 -3.181 1.00 0.00 N ATOM 175 NH2 ARG A 33 18.617 -2.811 -5.362 1.00 0.00 N ATOM 0 H ARG A 33 15.853 2.107 -0.516 1.00 0.00 H new ATOM 0 HA ARG A 33 17.537 0.261 1.140 1.00 0.00 H new ATOM 0 HB2 ARG A 33 17.602 -1.132 -0.781 1.00 0.00 H new ATOM 0 HB3 ARG A 33 15.948 -0.560 -0.692 1.00 0.00 H new ATOM 0 HG2 ARG A 33 16.326 -0.307 -2.985 1.00 0.00 H new ATOM 0 HG3 ARG A 33 16.798 1.291 -2.441 1.00 0.00 H new ATOM 0 HD2 ARG A 33 18.917 0.981 -3.284 1.00 0.00 H new ATOM 0 HD3 ARG A 33 19.148 -0.425 -2.263 1.00 0.00 H new ATOM 0 HE ARG A 33 17.929 -0.489 -5.054 1.00 0.00 H new ATOM 0 HH11 ARG A 33 19.381 -2.085 -2.334 1.00 0.00 H new ATOM 0 HH12 ARG A 33 19.611 -3.614 -3.189 1.00 0.00 H new ATOM 0 HH21 ARG A 33 18.194 -2.373 -6.181 1.00 0.00 H new ATOM 0 HH22 ARG A 33 18.928 -3.782 -5.406 1.00 0.00 H new ATOM 189 N GLN A 34 18.551 2.611 -0.897 1.00 0.00 N ATOM 190 CA GLN A 34 19.781 3.356 -1.318 1.00 0.00 C ATOM 191 C GLN A 34 20.155 4.354 -0.192 1.00 0.00 C ATOM 192 O GLN A 34 20.656 5.438 -0.413 1.00 0.00 O ATOM 193 CB GLN A 34 19.453 4.060 -2.675 1.00 0.00 C ATOM 194 CG GLN A 34 20.696 4.797 -3.250 1.00 0.00 C ATOM 195 CD GLN A 34 20.481 5.081 -4.742 1.00 0.00 C ATOM 196 OE1 GLN A 34 19.387 5.355 -5.187 1.00 0.00 O ATOM 197 NE2 GLN A 34 21.487 5.038 -5.565 1.00 0.00 N ATOM 0 H GLN A 34 17.664 3.016 -1.196 1.00 0.00 H new ATOM 0 HA GLN A 34 20.642 2.705 -1.470 1.00 0.00 H new ATOM 0 HB2 GLN A 34 19.102 3.320 -3.394 1.00 0.00 H new ATOM 0 HB3 GLN A 34 18.641 4.773 -2.529 1.00 0.00 H new ATOM 0 HG2 GLN A 34 20.859 5.731 -2.712 1.00 0.00 H new ATOM 0 HG3 GLN A 34 21.589 4.188 -3.110 1.00 0.00 H new ATOM 0 HE21 GLN A 34 22.419 4.810 -5.219 1.00 0.00 H new ATOM 0 HE22 GLN A 34 21.344 5.232 -6.556 1.00 0.00 H new