USER MOD reduce.3.24.130724 H: found=0, std=0, add=109, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 110 hydrogens (27 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 3 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0049) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 ASN : amide:sc= -1.51! C(o=-1.5!,f=-5.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 2 4.060 0.940 -2.333 1.00 0.00 N ATOM 2 CA GLY A 2 3.986 -0.554 -2.322 1.00 0.00 C ATOM 3 C GLY A 2 3.672 -1.067 -0.908 1.00 0.00 C ATOM 4 O GLY A 2 3.503 -2.253 -0.697 1.00 0.00 O ATOM 0 HA2 GLY A 2 3.217 -0.891 -3.017 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.932 -0.973 -2.666 1.00 0.00 H new ATOM 8 N LYS A 3 3.597 -0.195 0.063 1.00 0.00 N ATOM 9 CA LYS A 3 3.297 -0.654 1.456 1.00 0.00 C ATOM 10 C LYS A 3 1.828 -0.355 1.788 1.00 0.00 C ATOM 11 O LYS A 3 1.258 -0.962 2.641 1.00 0.00 O ATOM 12 CB LYS A 3 4.210 0.077 2.447 1.00 0.00 C ATOM 13 CG LYS A 3 5.579 0.330 1.807 1.00 0.00 C ATOM 14 CD LYS A 3 6.231 -1.003 1.436 1.00 0.00 C ATOM 15 CE LYS A 3 7.496 -0.742 0.614 1.00 0.00 C ATOM 16 NZ LYS A 3 7.276 -1.195 -0.789 1.00 0.00 N ATOM 0 H LYS A 3 3.729 0.811 -0.045 1.00 0.00 H new ATOM 0 HA LYS A 3 3.473 -1.727 1.530 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.757 1.023 2.742 1.00 0.00 H new ATOM 0 HB3 LYS A 3 4.327 -0.517 3.353 1.00 0.00 H new ATOM 0 HG2 LYS A 3 5.466 0.950 0.918 1.00 0.00 H new ATOM 0 HG3 LYS A 3 6.219 0.878 2.499 1.00 0.00 H new ATOM 0 HD2 LYS A 3 6.480 -1.562 2.338 1.00 0.00 H new ATOM 0 HD3 LYS A 3 5.533 -1.615 0.864 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.741 0.320 0.631 1.00 0.00 H new ATOM 0 HE3 LYS A 3 8.343 -1.272 1.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 8.151 -1.066 -1.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 7.011 -2.201 -0.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 6.512 -0.635 -1.219 1.00 0.00 H new ATOM 30 N VAL A 4 1.259 0.553 1.090 1.00 0.00 N ATOM 31 CA VAL A 4 -0.089 1.032 1.164 1.00 0.00 C ATOM 32 C VAL A 4 -1.146 0.088 0.712 1.00 0.00 C ATOM 33 O VAL A 4 -1.988 -0.436 1.417 1.00 0.00 O ATOM 34 CB VAL A 4 -0.034 1.980 0.117 1.00 0.00 C ATOM 35 CG1 VAL A 4 0.275 3.337 0.614 1.00 0.00 C ATOM 36 CG2 VAL A 4 0.992 1.453 -0.711 1.00 0.00 C ATOM 0 H VAL A 4 1.781 1.043 0.363 1.00 0.00 H new ATOM 0 HA VAL A 4 -0.340 1.310 2.187 1.00 0.00 H new ATOM 0 HB VAL A 4 -0.981 2.111 -0.407 1.00 0.00 H new ATOM 0 HG11 VAL A 4 0.307 4.033 -0.224 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -0.496 3.651 1.317 1.00 0.00 H new ATOM 0 HG13 VAL A 4 1.242 3.329 1.116 1.00 0.00 H new ATOM 0 HG21 VAL A 4 1.135 2.105 -1.572 1.00 0.00 H new ATOM 0 HG22 VAL A 4 1.921 1.391 -0.144 1.00 0.00 H new ATOM 0 HG23 VAL A 4 0.708 0.458 -1.053 1.00 0.00 H new ATOM 46 N LEU A 5 -0.962 -0.182 -0.509 1.00 0.00 N ATOM 47 CA LEU A 5 -1.660 -1.114 -1.249 1.00 0.00 C ATOM 48 C LEU A 5 -1.789 -2.241 -0.344 1.00 0.00 C ATOM 49 O LEU A 5 -2.554 -3.183 -0.416 1.00 0.00 O ATOM 50 CB LEU A 5 -0.569 -1.380 -2.096 1.00 0.00 C ATOM 51 CG LEU A 5 -0.649 -0.328 -3.096 1.00 0.00 C ATOM 52 CD1 LEU A 5 0.729 -0.304 -3.673 1.00 0.00 C ATOM 53 CD2 LEU A 5 -1.793 -0.755 -4.030 1.00 0.00 C ATOM 0 H LEU A 5 -0.248 0.294 -1.061 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.624 -0.879 -1.700 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.376 -1.347 -1.554 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -0.644 -2.369 -2.548 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.889 0.687 -2.781 1.00 0.00 H new ATOM 0 HD11 LEU A 5 0.786 0.461 -4.447 1.00 0.00 H new ATOM 0 HD12 LEU A 5 1.449 -0.079 -2.886 1.00 0.00 H new ATOM 0 HD13 LEU A 5 0.959 -1.277 -4.107 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.918 -0.010 -4.816 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -1.556 -1.720 -4.479 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -2.717 -0.838 -3.459 1.00 0.00 H new ATOM 65 N SER A 6 -0.897 -2.021 0.508 1.00 0.00 N ATOM 66 CA SER A 6 -0.577 -2.819 1.584 1.00 0.00 C ATOM 67 C SER A 6 -0.734 -2.089 2.877 1.00 0.00 C ATOM 68 O SER A 6 -0.973 -2.677 3.913 1.00 0.00 O ATOM 69 CB SER A 6 0.813 -3.245 1.189 1.00 0.00 C ATOM 70 OG SER A 6 1.328 -4.230 2.076 1.00 0.00 O ATOM 0 H SER A 6 -0.311 -1.187 0.462 1.00 0.00 H new ATOM 0 HA SER A 6 -1.218 -3.679 1.778 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.799 -3.640 0.173 1.00 0.00 H new ATOM 0 HB3 SER A 6 1.473 -2.378 1.184 1.00 0.00 H new ATOM 0 HG SER A 6 2.230 -4.486 1.792 1.00 0.00 H new ATOM 76 N LYS A 7 -0.613 -0.813 2.834 1.00 0.00 N ATOM 77 CA LYS A 7 -0.783 -0.049 4.039 1.00 0.00 C ATOM 78 C LYS A 7 -2.147 0.678 4.014 1.00 0.00 C ATOM 79 O LYS A 7 -2.678 1.016 5.053 1.00 0.00 O ATOM 80 CB LYS A 7 0.446 0.851 4.337 1.00 0.00 C ATOM 81 CG LYS A 7 1.672 0.000 4.822 1.00 0.00 C ATOM 82 CD LYS A 7 1.276 -1.222 5.669 1.00 0.00 C ATOM 83 CE LYS A 7 0.394 -0.800 6.852 1.00 0.00 C ATOM 84 NZ LYS A 7 1.117 -1.060 8.129 1.00 0.00 N ATOM 0 H LYS A 7 -0.400 -0.271 1.996 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.819 -0.720 4.897 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.719 1.407 3.440 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.186 1.585 5.100 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.236 -0.338 3.953 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.337 0.636 5.406 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.742 -1.942 5.049 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.172 -1.721 6.037 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.143 0.258 6.773 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.545 -1.353 6.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.519 -0.774 8.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.335 -2.074 8.204 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.002 -0.514 8.145 1.00 0.00 H new ATOM 98 N ILE A 8 -2.722 0.966 2.842 1.00 0.00 N ATOM 99 CA ILE A 8 -3.968 1.676 2.749 1.00 0.00 C ATOM 100 C ILE A 8 -5.040 0.699 2.386 1.00 0.00 C ATOM 101 O ILE A 8 -6.003 0.386 3.055 1.00 0.00 O ATOM 102 CB ILE A 8 -3.757 2.541 1.580 1.00 0.00 C ATOM 103 CG1 ILE A 8 -3.029 3.738 2.000 1.00 0.00 C ATOM 104 CG2 ILE A 8 -4.936 2.781 0.767 1.00 0.00 C ATOM 105 CD1 ILE A 8 -1.820 3.104 2.541 1.00 0.00 C ATOM 0 H ILE A 8 -2.323 0.706 1.940 1.00 0.00 H new ATOM 0 HA ILE A 8 -4.244 2.201 3.664 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.133 2.002 0.867 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -2.814 4.411 1.170 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.570 4.317 2.748 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.675 3.430 -0.069 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -5.315 1.832 0.386 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -5.704 3.261 1.373 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -1.141 3.872 2.912 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -2.094 2.436 3.358 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -1.326 2.532 1.755 1.00 0.00 H new ATOM 117 N PHE A 9 -4.704 0.227 1.261 1.00 0.00 N ATOM 118 CA PHE A 9 -5.334 -0.773 0.472 1.00 0.00 C ATOM 119 C PHE A 9 -5.177 -2.023 1.282 1.00 0.00 C ATOM 120 O PHE A 9 -6.045 -2.870 1.368 1.00 0.00 O ATOM 121 CB PHE A 9 -4.327 -0.765 -0.635 1.00 0.00 C ATOM 122 CG PHE A 9 -4.155 0.608 -1.248 1.00 0.00 C ATOM 123 CD1 PHE A 9 -4.960 1.075 -2.249 1.00 0.00 C ATOM 124 CD2 PHE A 9 -3.130 1.394 -0.795 1.00 0.00 C ATOM 125 CE1 PHE A 9 -4.724 2.342 -2.782 1.00 0.00 C ATOM 126 CE2 PHE A 9 -2.875 2.655 -1.309 1.00 0.00 C ATOM 127 CZ PHE A 9 -3.680 3.138 -2.316 1.00 0.00 C ATOM 0 H PHE A 9 -3.865 0.574 0.797 1.00 0.00 H new ATOM 0 HA PHE A 9 -6.375 -0.666 0.168 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -3.367 -1.112 -0.252 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -4.635 -1.469 -1.408 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -5.771 0.469 -2.624 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -2.496 1.017 -0.007 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -5.362 2.713 -3.570 1.00 0.00 H new ATOM 0 HE2 PHE A 9 -2.058 3.249 -0.926 1.00 0.00 H new ATOM 0 HZ PHE A 9 -3.505 4.117 -2.737 1.00 0.00 H new ATOM 137 N GLY A 10 -4.022 -2.115 1.908 1.00 0.00 N ATOM 138 CA GLY A 10 -3.765 -3.314 2.762 1.00 0.00 C ATOM 139 C GLY A 10 -3.399 -4.517 1.888 1.00 0.00 C ATOM 140 O GLY A 10 -3.966 -4.727 0.835 1.00 0.00 O ATOM 0 H GLY A 10 -3.268 -1.430 1.865 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.956 -3.104 3.462 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -4.650 -3.543 3.356 1.00 0.00 H new ATOM 144 N ASN A 11 -2.451 -5.307 2.322 1.00 0.00 N ATOM 145 CA ASN A 11 -2.040 -6.496 1.523 1.00 0.00 C ATOM 146 C ASN A 11 -1.592 -6.045 0.131 1.00 0.00 C ATOM 147 O ASN A 11 -1.249 -4.902 -0.082 1.00 0.00 O ATOM 148 CB ASN A 11 -3.221 -7.459 1.390 1.00 0.00 C ATOM 149 CG ASN A 11 -4.008 -7.488 2.700 1.00 0.00 C ATOM 150 OD1 ASN A 11 -3.566 -6.961 3.702 1.00 0.00 O ATOM 151 ND2 ASN A 11 -5.166 -8.087 2.735 1.00 0.00 N ATOM 0 H ASN A 11 -1.944 -5.178 3.197 1.00 0.00 H new ATOM 0 HA ASN A 11 -1.216 -7.002 2.026 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -3.869 -7.145 0.572 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -2.862 -8.459 1.147 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -5.701 -8.113 3.603 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -5.537 -8.529 1.894 1.00 0.00 H new TER 158 ASN A 11 HETATM 159 C1 MYR A 1 3.888 1.604 -3.455 1.00 0.00 C HETATM 160 O1 MYR A 1 3.681 1.011 -4.495 1.00 0.00 O HETATM 161 C2 MYR A 1 3.086 2.874 -3.117 1.00 0.00 C HETATM 162 C3 MYR A 1 1.948 3.065 -4.140 1.00 0.00 C HETATM 163 C4 MYR A 1 0.628 3.417 -3.424 1.00 0.00 C HETATM 164 C5 MYR A 1 -0.172 4.406 -4.274 1.00 0.00 C HETATM 165 C6 MYR A 1 0.255 5.838 -3.944 1.00 0.00 C HETATM 166 C7 MYR A 1 -0.663 6.821 -4.680 1.00 0.00 C HETATM 167 C8 MYR A 1 0.035 7.358 -5.934 1.00 0.00 C HETATM 168 C9 MYR A 1 0.632 8.734 -5.631 1.00 0.00 C HETATM 169 C10 MYR A 1 1.885 8.947 -6.485 1.00 0.00 C HETATM 170 C11 MYR A 1 2.613 10.210 -6.016 1.00 0.00 C HETATM 171 C12 MYR A 1 3.470 9.883 -4.792 1.00 0.00 C HETATM 172 C13 MYR A 1 4.288 11.116 -4.398 1.00 0.00 C HETATM 173 C14 MYR A 1 4.821 10.947 -2.974 1.00 0.00 C HETATM 0 H143 MYR A 1 3.985 10.832 -2.284 1.00 0.00 H new HETATM 0 H142 MYR A 1 5.455 10.062 -2.926 1.00 0.00 H new HETATM 0 H141 MYR A 1 5.403 11.826 -2.697 1.00 0.00 H new HETATM 0 H132 MYR A 1 5.117 11.252 -5.093 1.00 0.00 H new HETATM 0 H131 MYR A 1 3.669 12.011 -4.461 1.00 0.00 H new HETATM 0 H122 MYR A 1 2.835 9.574 -3.962 1.00 0.00 H new HETATM 0 H121 MYR A 1 4.135 9.048 -5.013 1.00 0.00 H new HETATM 0 H112 MYR A 1 3.240 10.600 -6.818 1.00 0.00 H new HETATM 0 H111 MYR A 1 1.891 10.988 -5.769 1.00 0.00 H new HETATM 0 H102 MYR A 1 2.544 8.083 -6.404 1.00 0.00 H new HETATM 0 H101 MYR A 1 1.610 9.041 -7.536 1.00 0.00 H new HETATM 0 H92 MYR A 1 -0.100 9.514 -5.840 1.00 0.00 H new HETATM 0 H91 MYR A 1 0.883 8.808 -4.573 1.00 0.00 H new HETATM 0 H82 MYR A 1 0.819 6.670 -6.250 1.00 0.00 H new HETATM 0 H81 MYR A 1 -0.676 7.431 -6.757 1.00 0.00 H new HETATM 0 H72 MYR A 1 -1.593 6.324 -4.957 1.00 0.00 H new HETATM 0 H71 MYR A 1 -0.927 7.647 -4.020 1.00 0.00 H new HETATM 0 H62 MYR A 1 0.201 6.007 -2.869 1.00 0.00 H new HETATM 0 H61 MYR A 1 1.292 5.998 -4.240 1.00 0.00 H new HETATM 0 H52 MYR A 1 -0.010 4.203 -5.333 1.00 0.00 H new HETATM 0 H51 MYR A 1 -1.238 4.282 -4.085 1.00 0.00 H new HETATM 0 H42 MYR A 1 0.043 2.513 -3.254 1.00 0.00 H new HETATM 0 H41 MYR A 1 0.838 3.850 -2.446 1.00 0.00 H new HETATM 0 H32 MYR A 1 2.211 3.858 -4.841 1.00 0.00 H new HETATM 0 H31 MYR A 1 1.820 2.153 -4.724 1.00 0.00 H new HETATM 0 H22 MYR A 1 2.673 2.797 -2.111 1.00 0.00 H new HETATM 0 H21 MYR A 1 3.744 3.743 -3.126 1.00 0.00 H new