USER MOD reduce.3.24.130724 H: found=0, std=0, add=136, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 135 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 1 ILE N :NH3+ 178:sc= -0.981 (180deg=-1.04) USER MOD Single : A 2 ASN : amide:sc= -2.75! K(o=-2.8!,f=-0.84) USER MOD Single : A 5 LYS NZ :NH3+ -165:sc= -0.151 (180deg=-0.807) USER MOD Single : A 8 LYS NZ :NH3+ -168:sc= 0.284 (180deg=-0.457!) USER MOD Single : A 9 LYS NZ :NH3+ -164:sc= -0.229 (180deg=-0.788) USER MOD Single : A 13 SER OG : rot 66:sc= 0.402 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 3.750 7.128 2.126 1.00 0.00 N ATOM 2 CA ILE A 1 4.997 6.821 2.856 1.00 0.00 C ATOM 3 C ILE A 1 5.706 5.662 2.153 1.00 0.00 C ATOM 4 O ILE A 1 5.125 4.996 1.290 1.00 0.00 O ATOM 5 CB ILE A 1 4.650 6.422 4.298 1.00 0.00 C ATOM 6 CG1 ILE A 1 3.136 6.198 4.451 1.00 0.00 C ATOM 7 CG2 ILE A 1 5.097 7.513 5.276 1.00 0.00 C ATOM 8 CD1 ILE A 1 2.839 5.714 5.873 1.00 0.00 C ATOM 0 H1 ILE A 1 3.241 7.893 2.614 1.00 0.00 H new ATOM 0 H2 ILE A 1 3.980 7.428 1.157 1.00 0.00 H new ATOM 0 H3 ILE A 1 3.150 6.279 2.092 1.00 0.00 H new ATOM 0 HA ILE A 1 5.651 7.693 2.872 1.00 0.00 H new ATOM 0 HB ILE A 1 5.174 5.493 4.524 1.00 0.00 H new ATOM 0 HG12 ILE A 1 2.597 7.124 4.249 1.00 0.00 H new ATOM 0 HG13 ILE A 1 2.790 5.463 3.724 1.00 0.00 H new ATOM 0 HG21 ILE A 1 4.844 7.215 6.294 1.00 0.00 H new ATOM 0 HG22 ILE A 1 6.175 7.654 5.196 1.00 0.00 H new ATOM 0 HG23 ILE A 1 4.590 8.448 5.035 1.00 0.00 H new ATOM 0 HD11 ILE A 1 1.767 5.554 5.986 1.00 0.00 H new ATOM 0 HD12 ILE A 1 3.367 4.778 6.057 1.00 0.00 H new ATOM 0 HD13 ILE A 1 3.171 6.465 6.590 1.00 0.00 H new ATOM 22 N ASN A 2 6.956 5.414 2.536 1.00 0.00 N ATOM 23 CA ASN A 2 7.722 4.323 1.948 1.00 0.00 C ATOM 24 C ASN A 2 7.098 2.993 2.335 1.00 0.00 C ATOM 25 O ASN A 2 6.407 2.902 3.349 1.00 0.00 O ATOM 26 CB ASN A 2 9.180 4.387 2.423 1.00 0.00 C ATOM 27 CG ASN A 2 9.413 3.476 3.625 1.00 0.00 C ATOM 28 OD1 ASN A 2 9.518 3.952 4.757 1.00 0.00 O ATOM 29 ND2 ASN A 2 9.507 2.191 3.451 1.00 0.00 N ATOM 0 H ASN A 2 7.455 5.950 3.246 1.00 0.00 H new ATOM 0 HA ASN A 2 7.707 4.418 0.862 1.00 0.00 H new ATOM 0 HB2 ASN A 2 9.843 4.095 1.609 1.00 0.00 H new ATOM 0 HB3 ASN A 2 9.434 5.414 2.688 1.00 0.00 H new ATOM 0 HD21 ASN A 2 9.667 1.578 4.251 1.00 0.00 H new ATOM 0 HD22 ASN A 2 9.420 1.795 2.515 1.00 0.00 H new ATOM 36 N TRP A 3 7.334 1.971 1.523 1.00 0.00 N ATOM 37 CA TRP A 3 6.773 0.652 1.789 1.00 0.00 C ATOM 38 C TRP A 3 7.703 -0.183 2.675 1.00 0.00 C ATOM 39 O TRP A 3 8.927 -0.156 2.514 1.00 0.00 O ATOM 40 CB TRP A 3 6.503 -0.065 0.468 1.00 0.00 C ATOM 41 CG TRP A 3 5.236 0.465 -0.115 1.00 0.00 C ATOM 42 CD1 TRP A 3 5.156 1.437 -1.052 1.00 0.00 C ATOM 43 CD2 TRP A 3 3.867 0.074 0.189 1.00 0.00 C ATOM 44 NE1 TRP A 3 3.821 1.671 -1.335 1.00 0.00 N ATOM 45 CE2 TRP A 3 2.990 0.857 -0.597 1.00 0.00 C ATOM 46 CE3 TRP A 3 3.309 -0.869 1.068 1.00 0.00 C ATOM 47 CZ2 TRP A 3 1.606 0.703 -0.521 1.00 0.00 C ATOM 48 CZ3 TRP A 3 1.916 -1.027 1.149 1.00 0.00 C ATOM 49 CH2 TRP A 3 1.067 -0.237 0.360 1.00 0.00 C ATOM 0 H TRP A 3 7.906 2.028 0.680 1.00 0.00 H new ATOM 0 HA TRP A 3 5.835 0.778 2.329 1.00 0.00 H new ATOM 0 HB2 TRP A 3 7.331 0.092 -0.223 1.00 0.00 H new ATOM 0 HB3 TRP A 3 6.423 -1.140 0.631 1.00 0.00 H new ATOM 0 HD1 TRP A 3 5.994 1.946 -1.504 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.492 2.363 -2.009 1.00 0.00 H new ATOM 0 HE3 TRP A 3 3.955 -1.476 1.685 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 0.956 1.306 -1.138 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 1.496 -1.760 1.822 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -0.004 -0.356 0.434 1.00 0.00 H new ATOM 60 N LEU A 4 7.091 -0.904 3.620 1.00 0.00 N ATOM 61 CA LEU A 4 7.811 -1.747 4.586 1.00 0.00 C ATOM 62 C LEU A 4 9.024 -2.464 3.987 1.00 0.00 C ATOM 63 O LEU A 4 10.073 -2.542 4.631 1.00 0.00 O ATOM 64 CB LEU A 4 6.859 -2.804 5.165 1.00 0.00 C ATOM 65 CG LEU A 4 5.751 -2.131 5.981 1.00 0.00 C ATOM 66 CD1 LEU A 4 4.506 -1.947 5.107 1.00 0.00 C ATOM 67 CD2 LEU A 4 5.404 -3.010 7.186 1.00 0.00 C ATOM 0 H LEU A 4 6.078 -0.921 3.739 1.00 0.00 H new ATOM 0 HA LEU A 4 8.177 -1.074 5.361 1.00 0.00 H new ATOM 0 HB2 LEU A 4 6.420 -3.390 4.357 1.00 0.00 H new ATOM 0 HB3 LEU A 4 7.415 -3.497 5.796 1.00 0.00 H new ATOM 0 HG LEU A 4 6.096 -1.156 6.326 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.720 -1.468 5.690 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.753 -1.322 4.249 1.00 0.00 H new ATOM 0 HD13 LEU A 4 4.158 -2.920 4.759 1.00 0.00 H new ATOM 0 HD21 LEU A 4 4.616 -2.534 7.769 1.00 0.00 H new ATOM 0 HD22 LEU A 4 5.060 -3.984 6.839 1.00 0.00 H new ATOM 0 HD23 LEU A 4 6.289 -3.139 7.809 1.00 0.00 H new ATOM 79 N LYS A 5 8.875 -3.030 2.792 1.00 0.00 N ATOM 80 CA LYS A 5 9.975 -3.771 2.171 1.00 0.00 C ATOM 81 C LYS A 5 10.595 -3.003 1.004 1.00 0.00 C ATOM 82 O LYS A 5 11.817 -2.906 0.904 1.00 0.00 O ATOM 83 CB LYS A 5 9.475 -5.135 1.675 1.00 0.00 C ATOM 84 CG LYS A 5 9.081 -6.010 2.871 1.00 0.00 C ATOM 85 CD LYS A 5 7.612 -5.766 3.226 1.00 0.00 C ATOM 86 CE LYS A 5 7.276 -6.458 4.551 1.00 0.00 C ATOM 87 NZ LYS A 5 8.036 -7.736 4.656 1.00 0.00 N1+ ATOM 0 H LYS A 5 8.018 -2.993 2.240 1.00 0.00 H new ATOM 0 HA LYS A 5 10.745 -3.908 2.931 1.00 0.00 H new ATOM 0 HB2 LYS A 5 8.619 -5.000 1.014 1.00 0.00 H new ATOM 0 HB3 LYS A 5 10.253 -5.628 1.093 1.00 0.00 H new ATOM 0 HG2 LYS A 5 9.238 -7.062 2.632 1.00 0.00 H new ATOM 0 HG3 LYS A 5 9.715 -5.780 3.727 1.00 0.00 H new ATOM 0 HD2 LYS A 5 7.421 -4.696 3.305 1.00 0.00 H new ATOM 0 HD3 LYS A 5 6.969 -6.147 2.433 1.00 0.00 H new ATOM 0 HE2 LYS A 5 7.526 -5.805 5.387 1.00 0.00 H new ATOM 0 HE3 LYS A 5 6.205 -6.654 4.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 7.629 -8.321 5.413 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 7.978 -8.249 3.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 9.032 -7.531 4.875 1.00 0.00 H new ATOM 101 N LEU A 6 9.759 -2.474 0.118 1.00 0.00 N ATOM 102 CA LEU A 6 10.261 -1.740 -1.043 1.00 0.00 C ATOM 103 C LEU A 6 11.241 -0.646 -0.638 1.00 0.00 C ATOM 104 O LEU A 6 12.168 -0.330 -1.384 1.00 0.00 O ATOM 105 CB LEU A 6 9.099 -1.122 -1.819 1.00 0.00 C ATOM 106 CG LEU A 6 8.920 -1.869 -3.148 1.00 0.00 C ATOM 107 CD1 LEU A 6 7.657 -1.368 -3.849 1.00 0.00 C ATOM 108 CD2 LEU A 6 10.133 -1.618 -4.058 1.00 0.00 C ATOM 0 H LEU A 6 8.743 -2.537 0.177 1.00 0.00 H new ATOM 0 HA LEU A 6 10.790 -2.452 -1.676 1.00 0.00 H new ATOM 0 HB2 LEU A 6 8.183 -1.179 -1.231 1.00 0.00 H new ATOM 0 HB3 LEU A 6 9.293 -0.066 -2.006 1.00 0.00 H new ATOM 0 HG LEU A 6 8.833 -2.937 -2.946 1.00 0.00 H new ATOM 0 HD11 LEU A 6 7.530 -1.898 -4.793 1.00 0.00 H new ATOM 0 HD12 LEU A 6 6.791 -1.549 -3.212 1.00 0.00 H new ATOM 0 HD13 LEU A 6 7.748 -0.299 -4.043 1.00 0.00 H new ATOM 0 HD21 LEU A 6 9.998 -2.151 -4.999 1.00 0.00 H new ATOM 0 HD22 LEU A 6 10.224 -0.550 -4.256 1.00 0.00 H new ATOM 0 HD23 LEU A 6 11.038 -1.974 -3.565 1.00 0.00 H new ATOM 120 N GLY A 7 11.029 -0.058 0.531 1.00 0.00 N ATOM 121 CA GLY A 7 11.904 1.015 0.994 1.00 0.00 C ATOM 122 C GLY A 7 13.194 0.480 1.618 1.00 0.00 C ATOM 123 O GLY A 7 14.194 1.196 1.693 1.00 0.00 O ATOM 0 H GLY A 7 10.271 -0.299 1.169 1.00 0.00 H new ATOM 0 HA2 GLY A 7 12.151 1.667 0.156 1.00 0.00 H new ATOM 0 HA3 GLY A 7 11.373 1.624 1.726 1.00 0.00 H new ATOM 127 N LYS A 8 13.170 -0.765 2.076 1.00 0.00 N ATOM 128 CA LYS A 8 14.351 -1.350 2.708 1.00 0.00 C ATOM 129 C LYS A 8 15.484 -1.541 1.710 1.00 0.00 C ATOM 130 O LYS A 8 16.650 -1.311 2.035 1.00 0.00 O ATOM 131 CB LYS A 8 13.997 -2.701 3.324 1.00 0.00 C ATOM 132 CG LYS A 8 13.585 -2.528 4.795 1.00 0.00 C ATOM 133 CD LYS A 8 12.653 -1.315 4.949 1.00 0.00 C ATOM 134 CE LYS A 8 11.986 -1.328 6.334 1.00 0.00 C ATOM 135 NZ LYS A 8 11.636 -2.721 6.715 1.00 0.00 N1+ ATOM 0 H LYS A 8 12.360 -1.383 2.025 1.00 0.00 H new ATOM 0 HA LYS A 8 14.685 -0.660 3.482 1.00 0.00 H new ATOM 0 HB2 LYS A 8 13.183 -3.161 2.764 1.00 0.00 H new ATOM 0 HB3 LYS A 8 14.852 -3.374 3.256 1.00 0.00 H new ATOM 0 HG2 LYS A 8 13.082 -3.429 5.147 1.00 0.00 H new ATOM 0 HG3 LYS A 8 14.472 -2.395 5.415 1.00 0.00 H new ATOM 0 HD2 LYS A 8 13.220 -0.393 4.819 1.00 0.00 H new ATOM 0 HD3 LYS A 8 11.890 -1.332 4.170 1.00 0.00 H new ATOM 0 HE2 LYS A 8 12.659 -0.897 7.075 1.00 0.00 H new ATOM 0 HE3 LYS A 8 11.089 -0.709 6.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 11.011 -2.707 7.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 11.148 -3.185 5.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 12.504 -3.247 6.943 1.00 0.00 H new ATOM 149 N LYS A 9 15.145 -1.959 0.499 1.00 0.00 N ATOM 150 CA LYS A 9 16.158 -2.175 -0.532 1.00 0.00 C ATOM 151 C LYS A 9 17.104 -0.992 -0.584 1.00 0.00 C ATOM 152 O LYS A 9 18.315 -1.144 -0.758 1.00 0.00 O ATOM 153 CB LYS A 9 15.502 -2.319 -1.909 1.00 0.00 C ATOM 154 CG LYS A 9 14.663 -3.602 -1.943 1.00 0.00 C ATOM 155 CD LYS A 9 13.179 -3.263 -1.788 1.00 0.00 C ATOM 156 CE LYS A 9 12.369 -4.559 -1.670 1.00 0.00 C ATOM 157 NZ LYS A 9 12.935 -5.588 -2.587 1.00 0.00 N1+ ATOM 0 H LYS A 9 14.188 -2.154 0.205 1.00 0.00 H new ATOM 0 HA LYS A 9 16.701 -3.087 -0.283 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.872 -1.454 -2.116 1.00 0.00 H new ATOM 0 HB3 LYS A 9 16.266 -2.350 -2.686 1.00 0.00 H new ATOM 0 HG2 LYS A 9 14.828 -4.129 -2.883 1.00 0.00 H new ATOM 0 HG3 LYS A 9 14.977 -4.272 -1.143 1.00 0.00 H new ATOM 0 HD2 LYS A 9 13.027 -2.644 -0.904 1.00 0.00 H new ATOM 0 HD3 LYS A 9 12.836 -2.684 -2.645 1.00 0.00 H new ATOM 0 HE2 LYS A 9 12.392 -4.921 -0.642 1.00 0.00 H new ATOM 0 HE3 LYS A 9 11.325 -4.371 -1.919 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 12.246 -6.357 -2.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 13.144 -5.154 -3.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 13.811 -5.972 -2.179 1.00 0.00 H new ATOM 171 N ILE A 10 16.530 0.186 -0.456 1.00 0.00 N ATOM 172 CA ILE A 10 17.298 1.409 -0.516 1.00 0.00 C ATOM 173 C ILE A 10 18.247 1.497 0.665 1.00 0.00 C ATOM 174 O ILE A 10 19.379 1.966 0.530 1.00 0.00 O ATOM 175 CB ILE A 10 16.360 2.618 -0.513 1.00 0.00 C ATOM 176 CG1 ILE A 10 15.072 2.314 -1.299 1.00 0.00 C ATOM 177 CG2 ILE A 10 17.076 3.808 -1.140 1.00 0.00 C ATOM 178 CD1 ILE A 10 15.384 1.484 -2.548 1.00 0.00 C ATOM 0 H ILE A 10 15.530 0.321 -0.309 1.00 0.00 H new ATOM 0 HA ILE A 10 17.880 1.407 -1.438 1.00 0.00 H new ATOM 0 HB ILE A 10 16.086 2.848 0.517 1.00 0.00 H new ATOM 0 HG12 ILE A 10 14.371 1.774 -0.663 1.00 0.00 H new ATOM 0 HG13 ILE A 10 14.587 3.247 -1.588 1.00 0.00 H new ATOM 0 HG21 ILE A 10 16.412 4.673 -1.141 1.00 0.00 H new ATOM 0 HG22 ILE A 10 17.972 4.039 -0.564 1.00 0.00 H new ATOM 0 HG23 ILE A 10 17.357 3.565 -2.165 1.00 0.00 H new ATOM 0 HD11 ILE A 10 14.460 1.280 -3.089 1.00 0.00 H new ATOM 0 HD12 ILE A 10 16.067 2.038 -3.192 1.00 0.00 H new ATOM 0 HD13 ILE A 10 15.847 0.542 -2.253 1.00 0.00 H new ATOM 190 N ILE A 11 17.789 1.036 1.818 1.00 0.00 N ATOM 191 CA ILE A 11 18.622 1.070 3.005 1.00 0.00 C ATOM 192 C ILE A 11 19.772 0.106 2.806 1.00 0.00 C ATOM 193 O ILE A 11 20.876 0.307 3.318 1.00 0.00 O ATOM 194 CB ILE A 11 17.809 0.694 4.253 1.00 0.00 C ATOM 195 CG1 ILE A 11 16.518 1.515 4.286 1.00 0.00 C ATOM 196 CG2 ILE A 11 18.622 0.985 5.522 1.00 0.00 C ATOM 197 CD1 ILE A 11 15.698 1.115 5.513 1.00 0.00 C ATOM 0 H ILE A 11 16.859 0.640 1.955 1.00 0.00 H new ATOM 0 HA ILE A 11 19.005 2.079 3.158 1.00 0.00 H new ATOM 0 HB ILE A 11 17.573 -0.369 4.214 1.00 0.00 H new ATOM 0 HG12 ILE A 11 16.751 2.579 4.321 1.00 0.00 H new ATOM 0 HG13 ILE A 11 15.941 1.344 3.377 1.00 0.00 H new ATOM 0 HG21 ILE A 11 18.035 0.714 6.400 1.00 0.00 H new ATOM 0 HG22 ILE A 11 19.542 0.401 5.506 1.00 0.00 H new ATOM 0 HG23 ILE A 11 18.867 2.046 5.562 1.00 0.00 H new ATOM 0 HD11 ILE A 11 14.777 1.697 5.541 1.00 0.00 H new ATOM 0 HD12 ILE A 11 15.455 0.054 5.458 1.00 0.00 H new ATOM 0 HD13 ILE A 11 16.277 1.308 6.416 1.00 0.00 H new ATOM 209 N ALA A 12 19.506 -0.925 2.022 1.00 0.00 N ATOM 210 CA ALA A 12 20.516 -1.912 1.714 1.00 0.00 C ATOM 211 C ALA A 12 21.406 -1.364 0.614 1.00 0.00 C ATOM 212 O ALA A 12 22.611 -1.623 0.574 1.00 0.00 O ATOM 213 CB ALA A 12 19.849 -3.203 1.248 1.00 0.00 C ATOM 0 H ALA A 12 18.598 -1.097 1.589 1.00 0.00 H new ATOM 0 HA ALA A 12 21.112 -2.127 2.601 1.00 0.00 H new ATOM 0 HB1 ALA A 12 20.614 -3.945 1.017 1.00 0.00 H new ATOM 0 HB2 ALA A 12 19.201 -3.584 2.038 1.00 0.00 H new ATOM 0 HB3 ALA A 12 19.255 -3.004 0.356 1.00 0.00 H new ATOM 219 N SER A 13 20.799 -0.577 -0.262 1.00 0.00 N ATOM 220 CA SER A 13 21.529 0.044 -1.349 1.00 0.00 C ATOM 221 C SER A 13 22.432 1.137 -0.789 1.00 0.00 C ATOM 222 O SER A 13 22.254 2.320 -1.085 1.00 0.00 O ATOM 223 CB SER A 13 20.545 0.633 -2.362 1.00 0.00 C ATOM 224 OG SER A 13 19.499 -0.308 -2.610 1.00 0.00 O ATOM 0 H SER A 13 19.804 -0.356 -0.239 1.00 0.00 H new ATOM 0 HA SER A 13 22.143 -0.702 -1.853 1.00 0.00 H new ATOM 0 HB2 SER A 13 20.128 1.565 -1.981 1.00 0.00 H new ATOM 0 HB3 SER A 13 21.062 0.872 -3.291 1.00 0.00 H new ATOM 0 HG SER A 13 18.969 -0.430 -1.795 1.00 0.00 H new ATOM 230 N LEU A 14 23.390 0.733 0.040 1.00 0.00 N ATOM 231 CA LEU A 14 24.311 1.685 0.652 1.00 0.00 C ATOM 232 C LEU A 14 23.540 2.696 1.494 1.00 0.00 C ATOM 233 O LEU A 14 23.956 3.846 1.628 1.00 0.00 O ATOM 234 CB LEU A 14 25.108 2.414 -0.436 1.00 0.00 C ATOM 235 CG LEU A 14 26.420 1.666 -0.705 1.00 0.00 C ATOM 236 CD1 LEU A 14 27.122 2.277 -1.917 1.00 0.00 C ATOM 237 CD2 LEU A 14 27.345 1.774 0.514 1.00 0.00 C ATOM 0 H LEU A 14 23.548 -0.240 0.302 1.00 0.00 H new ATOM 0 HA LEU A 14 25.001 1.141 1.297 1.00 0.00 H new ATOM 0 HB2 LEU A 14 24.519 2.476 -1.351 1.00 0.00 H new ATOM 0 HB3 LEU A 14 25.319 3.436 -0.122 1.00 0.00 H new ATOM 0 HG LEU A 14 26.193 0.618 -0.899 1.00 0.00 H new ATOM 0 HD11 LEU A 14 28.054 1.743 -2.105 1.00 0.00 H new ATOM 0 HD12 LEU A 14 26.475 2.197 -2.791 1.00 0.00 H new ATOM 0 HD13 LEU A 14 27.339 3.327 -1.721 1.00 0.00 H new ATOM 0 HD21 LEU A 14 28.274 1.240 0.314 1.00 0.00 H new ATOM 0 HD22 LEU A 14 27.565 2.823 0.712 1.00 0.00 H new ATOM 0 HD23 LEU A 14 26.854 1.336 1.383 1.00 0.00 H new TER 248 LEU A 14