USER MOD reduce.3.24.130724 H: found=0, std=0, add=116, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 117 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 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -58:sc= -0.169! USER MOD ----------------------------------------------------------------- ATOM 20 N ALA A 2 24.984 -5.312 2.836 1.00 0.00 N ATOM 21 CA ALA A 2 25.993 -4.305 3.177 1.00 0.00 C ATOM 22 C ALA A 2 26.188 -3.293 2.043 1.00 0.00 C ATOM 23 O ALA A 2 26.479 -2.124 2.298 1.00 0.00 O ATOM 24 CB ALA A 2 27.320 -4.969 3.523 1.00 0.00 C ATOM 0 HA ALA A 2 25.630 -3.763 4.050 1.00 0.00 H new ATOM 0 HB1 ALA A 2 28.055 -4.204 3.773 1.00 0.00 H new ATOM 0 HB2 ALA A 2 27.183 -5.633 4.376 1.00 0.00 H new ATOM 0 HB3 ALA A 2 27.672 -5.545 2.668 1.00 0.00 H new ATOM 30 N TYR A 3 26.025 -3.748 0.796 1.00 0.00 N ATOM 31 CA TYR A 3 26.183 -2.875 -0.368 1.00 0.00 C ATOM 32 C TYR A 3 25.181 -1.722 -0.337 1.00 0.00 C ATOM 33 O TYR A 3 25.517 -0.592 -0.696 1.00 0.00 O ATOM 34 CB TYR A 3 26.027 -3.672 -1.666 1.00 0.00 C ATOM 35 CG TYR A 3 26.462 -2.912 -2.901 1.00 0.00 C ATOM 36 CD1 TYR A 3 27.805 -2.645 -3.140 1.00 0.00 C ATOM 37 CD2 TYR A 3 25.529 -2.460 -3.825 1.00 0.00 C ATOM 38 CE1 TYR A 3 28.204 -1.950 -4.265 1.00 0.00 C ATOM 39 CE2 TYR A 3 25.921 -1.765 -4.953 1.00 0.00 C ATOM 40 CZ TYR A 3 27.259 -1.513 -5.168 1.00 0.00 C ATOM 41 OH TYR A 3 27.652 -0.820 -6.290 1.00 0.00 O ATOM 0 H TYR A 3 25.785 -4.713 0.569 1.00 0.00 H new ATOM 0 HA TYR A 3 27.188 -2.454 -0.331 1.00 0.00 H new ATOM 0 HB2 TYR A 3 26.610 -4.590 -1.591 1.00 0.00 H new ATOM 0 HB3 TYR A 3 24.983 -3.965 -1.779 1.00 0.00 H new ATOM 0 HD1 TYR A 3 28.548 -2.986 -2.435 1.00 0.00 H new ATOM 0 HD2 TYR A 3 24.480 -2.655 -3.659 1.00 0.00 H new ATOM 0 HE1 TYR A 3 29.251 -1.750 -4.436 1.00 0.00 H new ATOM 0 HE2 TYR A 3 25.183 -1.421 -5.662 1.00 0.00 H new ATOM 0 HH TYR A 3 26.863 -0.586 -6.823 1.00 0.00 H new ATOM 51 N ALA A 4 23.952 -2.009 0.104 1.00 0.00 N ATOM 52 CA ALA A 4 22.910 -0.988 0.193 1.00 0.00 C ATOM 53 C ALA A 4 23.351 0.153 1.109 1.00 0.00 C ATOM 54 O ALA A 4 23.118 1.327 0.811 1.00 0.00 O ATOM 55 CB ALA A 4 21.606 -1.596 0.691 1.00 0.00 C ATOM 0 H ALA A 4 23.657 -2.938 0.404 1.00 0.00 H new ATOM 0 HA ALA A 4 22.743 -0.583 -0.805 1.00 0.00 H new ATOM 0 HB1 ALA A 4 20.842 -0.820 0.751 1.00 0.00 H new ATOM 0 HB2 ALA A 4 21.280 -2.374 0.000 1.00 0.00 H new ATOM 0 HB3 ALA A 4 21.761 -2.030 1.679 1.00 0.00 H new ATOM 61 N GLN A 5 24.005 -0.203 2.218 1.00 0.00 N ATOM 62 CA GLN A 5 24.502 0.781 3.178 1.00 0.00 C ATOM 63 C GLN A 5 25.759 1.469 2.646 1.00 0.00 C ATOM 64 O GLN A 5 25.970 2.659 2.883 1.00 0.00 O ATOM 65 CB GLN A 5 24.798 0.114 4.524 1.00 0.00 C ATOM 66 CG GLN A 5 23.554 -0.373 5.250 1.00 0.00 C ATOM 67 CD GLN A 5 23.878 -1.202 6.480 1.00 0.00 C ATOM 68 OE1 GLN A 5 24.575 -2.213 6.395 1.00 0.00 O ATOM 69 NE2 GLN A 5 23.370 -0.778 7.633 1.00 0.00 N ATOM 0 H GLN A 5 24.202 -1.171 2.472 1.00 0.00 H new ATOM 0 HA GLN A 5 23.728 1.535 3.322 1.00 0.00 H new ATOM 0 HB2 GLN A 5 25.468 -0.731 4.362 1.00 0.00 H new ATOM 0 HB3 GLN A 5 25.327 0.822 5.162 1.00 0.00 H new ATOM 0 HG2 GLN A 5 22.951 0.486 5.545 1.00 0.00 H new ATOM 0 HG3 GLN A 5 22.949 -0.968 4.566 1.00 0.00 H new ATOM 0 HE21 GLN A 5 22.797 0.066 7.658 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.553 -1.296 8.492 1.00 0.00 H new ATOM 78 N TRP A 6 26.584 0.709 1.920 1.00 0.00 N ATOM 79 CA TRP A 6 27.818 1.236 1.339 1.00 0.00 C ATOM 80 C TRP A 6 27.516 2.408 0.404 1.00 0.00 C ATOM 81 O TRP A 6 28.177 3.446 0.464 1.00 0.00 O ATOM 82 CB TRP A 6 28.560 0.129 0.584 1.00 0.00 C ATOM 83 CG TRP A 6 29.897 0.553 0.054 1.00 0.00 C ATOM 84 CD1 TRP A 6 31.038 0.767 0.774 1.00 0.00 C ATOM 85 CD2 TRP A 6 30.232 0.813 -1.312 1.00 0.00 C ATOM 86 NE1 TRP A 6 32.057 1.153 -0.061 1.00 0.00 N ATOM 87 CE2 TRP A 6 31.588 1.186 -1.347 1.00 0.00 C ATOM 88 CE3 TRP A 6 29.516 0.766 -2.509 1.00 0.00 C ATOM 89 CZ2 TRP A 6 32.238 1.512 -2.535 1.00 0.00 C ATOM 90 CZ3 TRP A 6 30.163 1.089 -3.685 1.00 0.00 C ATOM 91 CH2 TRP A 6 31.514 1.458 -3.689 1.00 0.00 C ATOM 0 H TRP A 6 26.417 -0.277 1.721 1.00 0.00 H new ATOM 0 HA TRP A 6 28.454 1.598 2.147 1.00 0.00 H new ATOM 0 HB2 TRP A 6 28.696 -0.724 1.249 1.00 0.00 H new ATOM 0 HB3 TRP A 6 27.941 -0.210 -0.246 1.00 0.00 H new ATOM 0 HD1 TRP A 6 31.126 0.650 1.844 1.00 0.00 H new ATOM 0 HE1 TRP A 6 33.008 1.378 0.229 1.00 0.00 H new ATOM 0 HE3 TRP A 6 28.474 0.482 -2.515 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 33.280 1.798 -2.542 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 29.618 1.057 -4.617 1.00 0.00 H new ATOM 0 HH2 TRP A 6 31.992 1.705 -4.625 1.00 0.00 H new ATOM 102 N LEU A 7 26.499 2.240 -0.448 1.00 0.00 N ATOM 103 CA LEU A 7 26.093 3.288 -1.381 1.00 0.00 C ATOM 104 C LEU A 7 25.497 4.476 -0.624 1.00 0.00 C ATOM 105 O LEU A 7 25.723 5.629 -0.990 1.00 0.00 O ATOM 106 CB LEU A 7 25.068 2.750 -2.386 1.00 0.00 C ATOM 107 CG LEU A 7 25.614 1.758 -3.421 1.00 0.00 C ATOM 108 CD1 LEU A 7 24.476 1.160 -4.235 1.00 0.00 C ATOM 109 CD2 LEU A 7 26.632 2.427 -4.339 1.00 0.00 C ATOM 0 H LEU A 7 25.944 1.386 -0.508 1.00 0.00 H new ATOM 0 HA LEU A 7 26.979 3.619 -1.924 1.00 0.00 H new ATOM 0 HB2 LEU A 7 24.263 2.265 -1.833 1.00 0.00 H new ATOM 0 HB3 LEU A 7 24.627 3.594 -2.916 1.00 0.00 H new ATOM 0 HG LEU A 7 26.120 0.955 -2.885 1.00 0.00 H new ATOM 0 HD11 LEU A 7 24.880 0.458 -4.965 1.00 0.00 H new ATOM 0 HD12 LEU A 7 23.789 0.636 -3.570 1.00 0.00 H new ATOM 0 HD13 LEU A 7 23.942 1.956 -4.754 1.00 0.00 H new ATOM 0 HD21 LEU A 7 27.002 1.701 -5.062 1.00 0.00 H new ATOM 0 HD22 LEU A 7 26.158 3.255 -4.866 1.00 0.00 H new ATOM 0 HD23 LEU A 7 27.465 2.804 -3.745 1.00 0.00 H new ATOM 121 N ALA A 8 24.744 4.179 0.442 1.00 0.00 N ATOM 122 CA ALA A 8 24.121 5.215 1.264 1.00 0.00 C ATOM 123 C ALA A 8 25.170 6.115 1.922 1.00 0.00 C ATOM 124 O ALA A 8 24.895 7.278 2.224 1.00 0.00 O ATOM 125 CB ALA A 8 23.228 4.585 2.319 1.00 0.00 C ATOM 0 H ALA A 8 24.553 3.227 0.753 1.00 0.00 H new ATOM 0 HA ALA A 8 23.512 5.838 0.610 1.00 0.00 H new ATOM 0 HB1 ALA A 8 22.771 5.368 2.924 1.00 0.00 H new ATOM 0 HB2 ALA A 8 22.448 4.000 1.833 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.824 3.934 2.959 1.00 0.00 H new ATOM 131 N ASP A 9 26.376 5.575 2.133 1.00 0.00 N ATOM 132 CA ASP A 9 27.468 6.332 2.744 1.00 0.00 C ATOM 133 C ASP A 9 28.273 7.111 1.692 1.00 0.00 C ATOM 134 O ASP A 9 29.402 7.533 1.955 1.00 0.00 O ATOM 135 CB ASP A 9 28.393 5.384 3.517 1.00 0.00 C ATOM 136 CG ASP A 9 28.957 6.019 4.773 1.00 0.00 C ATOM 137 OD1 ASP A 9 28.271 5.985 5.815 1.00 0.00 O ATOM 138 OD2 ASP A 9 30.087 6.549 4.715 1.00 0.00 O ATOM 0 H ASP A 9 26.618 4.615 1.888 1.00 0.00 H new ATOM 0 HA ASP A 9 27.031 7.055 3.432 1.00 0.00 H new ATOM 0 HB2 ASP A 9 27.842 4.483 3.785 1.00 0.00 H new ATOM 0 HB3 ASP A 9 29.214 5.075 2.870 1.00 0.00 H new ATOM 143 N GLY A 10 27.688 7.304 0.504 1.00 0.00 N ATOM 144 CA GLY A 10 28.362 8.031 -0.558 1.00 0.00 C ATOM 145 C GLY A 10 29.212 7.138 -1.450 1.00 0.00 C ATOM 146 O GLY A 10 30.095 7.633 -2.155 1.00 0.00 O ATOM 0 H GLY A 10 26.756 6.967 0.263 1.00 0.00 H new ATOM 0 HA2 GLY A 10 27.618 8.541 -1.169 1.00 0.00 H new ATOM 0 HA3 GLY A 10 28.995 8.801 -0.117 1.00 0.00 H new ATOM 150 N GLY A 11 28.950 5.825 -1.425 1.00 0.00 N ATOM 151 CA GLY A 11 29.712 4.896 -2.245 1.00 0.00 C ATOM 152 C GLY A 11 31.210 4.999 -1.997 1.00 0.00 C ATOM 153 O GLY A 11 31.636 5.034 -0.844 1.00 0.00 O ATOM 0 H GLY A 11 28.225 5.394 -0.852 1.00 0.00 H new ATOM 0 HA2 GLY A 11 29.381 3.878 -2.039 1.00 0.00 H new ATOM 0 HA3 GLY A 11 29.506 5.091 -3.297 1.00 0.00 H new ATOM 157 N PRO A 12 32.042 5.054 -3.061 1.00 0.00 N ATOM 158 CA PRO A 12 33.505 5.161 -2.922 1.00 0.00 C ATOM 159 C PRO A 12 33.934 6.269 -1.953 1.00 0.00 C ATOM 160 O PRO A 12 34.946 6.136 -1.261 1.00 0.00 O ATOM 161 CB PRO A 12 33.970 5.498 -4.342 1.00 0.00 C ATOM 162 CG PRO A 12 32.926 4.925 -5.233 1.00 0.00 C ATOM 163 CD PRO A 12 31.626 5.016 -4.479 1.00 0.00 C ATOM 0 HA PRO A 12 33.935 4.247 -2.513 1.00 0.00 H new ATOM 0 HB2 PRO A 12 34.062 6.575 -4.483 1.00 0.00 H new ATOM 0 HB3 PRO A 12 34.948 5.065 -4.550 1.00 0.00 H new ATOM 0 HG2 PRO A 12 32.870 5.477 -6.171 1.00 0.00 H new ATOM 0 HG3 PRO A 12 33.157 3.890 -5.486 1.00 0.00 H new ATOM 0 HD2 PRO A 12 31.065 5.909 -4.755 1.00 0.00 H new ATOM 0 HD3 PRO A 12 30.984 4.160 -4.685 1.00 0.00 H new ATOM 171 N SER A 13 33.163 7.362 -1.917 1.00 0.00 N ATOM 172 CA SER A 13 33.459 8.501 -1.042 1.00 0.00 C ATOM 173 C SER A 13 33.571 8.082 0.427 1.00 0.00 C ATOM 174 O SER A 13 34.366 8.651 1.177 1.00 0.00 O ATOM 175 CB SER A 13 32.381 9.578 -1.190 1.00 0.00 C ATOM 176 OG SER A 13 32.254 9.995 -2.538 1.00 0.00 O ATOM 0 H SER A 13 32.326 7.481 -2.487 1.00 0.00 H new ATOM 0 HA SER A 13 34.424 8.903 -1.350 1.00 0.00 H new ATOM 0 HB2 SER A 13 31.426 9.191 -0.835 1.00 0.00 H new ATOM 0 HB3 SER A 13 32.631 10.434 -0.564 1.00 0.00 H new ATOM 0 HG SER A 13 31.558 10.682 -2.604 1.00 0.00 H new ATOM 182 N SER A 14 32.773 7.087 0.830 1.00 0.00 N ATOM 183 CA SER A 14 32.782 6.590 2.204 1.00 0.00 C ATOM 184 C SER A 14 34.199 6.244 2.673 1.00 0.00 C ATOM 185 O SER A 14 34.550 6.484 3.830 1.00 0.00 O ATOM 186 CB SER A 14 31.881 5.358 2.318 1.00 0.00 C ATOM 187 OG SER A 14 32.383 4.279 1.548 1.00 0.00 O ATOM 0 H SER A 14 32.111 6.610 0.218 1.00 0.00 H new ATOM 0 HA SER A 14 32.403 7.384 2.847 1.00 0.00 H new ATOM 0 HB2 SER A 14 31.804 5.057 3.363 1.00 0.00 H new ATOM 0 HB3 SER A 14 30.874 5.609 1.983 1.00 0.00 H new ATOM 0 HG SER A 14 32.465 4.556 0.611 1.00 0.00 H new ATOM 193 N GLY A 15 35.005 5.681 1.770 1.00 0.00 N ATOM 194 CA GLY A 15 36.369 5.311 2.111 1.00 0.00 C ATOM 195 C GLY A 15 36.502 3.847 2.498 1.00 0.00 C ATOM 196 O GLY A 15 37.396 3.486 3.264 1.00 0.00 O ATOM 0 H GLY A 15 34.735 5.475 0.808 1.00 0.00 H new ATOM 0 HA2 GLY A 15 37.020 5.518 1.262 1.00 0.00 H new ATOM 0 HA3 GLY A 15 36.714 5.933 2.937 1.00 0.00 H new ATOM 200 N ARG A 16 35.611 3.000 1.970 1.00 0.00 N ATOM 201 CA ARG A 16 35.635 1.568 2.269 1.00 0.00 C ATOM 202 C ARG A 16 35.399 0.745 1.002 1.00 0.00 C ATOM 203 O ARG A 16 34.817 1.239 0.035 1.00 0.00 O ATOM 204 CB ARG A 16 34.580 1.210 3.331 1.00 0.00 C ATOM 205 CG ARG A 16 33.429 2.203 3.443 1.00 0.00 C ATOM 206 CD ARG A 16 33.203 2.640 4.882 1.00 0.00 C ATOM 207 NE ARG A 16 31.843 2.355 5.341 1.00 0.00 N ATOM 208 CZ ARG A 16 31.480 2.318 6.626 1.00 0.00 C ATOM 209 NH1 ARG A 16 32.370 2.555 7.587 1.00 0.00 N ATOM 210 NH2 ARG A 16 30.221 2.048 6.953 1.00 0.00 N ATOM 0 H ARG A 16 34.866 3.284 1.334 1.00 0.00 H new ATOM 0 HA ARG A 16 36.622 1.328 2.664 1.00 0.00 H new ATOM 0 HB2 ARG A 16 34.172 0.226 3.101 1.00 0.00 H new ATOM 0 HB3 ARG A 16 35.072 1.133 4.301 1.00 0.00 H new ATOM 0 HG2 ARG A 16 33.640 3.076 2.826 1.00 0.00 H new ATOM 0 HG3 ARG A 16 32.518 1.750 3.053 1.00 0.00 H new ATOM 0 HD2 ARG A 16 33.917 2.132 5.530 1.00 0.00 H new ATOM 0 HD3 ARG A 16 33.397 3.709 4.970 1.00 0.00 H new ATOM 0 HE ARG A 16 31.128 2.173 4.636 1.00 0.00 H new ATOM 0 HH11 ARG A 16 33.338 2.767 7.345 1.00 0.00 H new ATOM 0 HH12 ARG A 16 32.084 2.525 8.566 1.00 0.00 H new ATOM 0 HH21 ARG A 16 29.532 1.869 6.223 1.00 0.00 H new ATOM 0 HH22 ARG A 16 29.944 2.020 7.934 1.00 0.00 H new ATOM 224 N PRO A 17 35.845 -0.526 0.991 1.00 0.00 N ATOM 225 CA PRO A 17 35.671 -1.412 -0.164 1.00 0.00 C ATOM 226 C PRO A 17 34.223 -1.883 -0.316 1.00 0.00 C ATOM 227 O PRO A 17 33.566 -2.209 0.674 1.00 0.00 O ATOM 228 CB PRO A 17 36.591 -2.591 0.156 1.00 0.00 C ATOM 229 CG PRO A 17 36.640 -2.631 1.644 1.00 0.00 C ATOM 230 CD PRO A 17 36.549 -1.200 2.101 1.00 0.00 C ATOM 0 HA PRO A 17 35.908 -0.915 -1.105 1.00 0.00 H new ATOM 0 HB2 PRO A 17 36.200 -3.522 -0.254 1.00 0.00 H new ATOM 0 HB3 PRO A 17 37.584 -2.447 -0.270 1.00 0.00 H new ATOM 0 HG2 PRO A 17 35.817 -3.222 2.046 1.00 0.00 H new ATOM 0 HG3 PRO A 17 37.564 -3.094 1.992 1.00 0.00 H new ATOM 0 HD2 PRO A 17 35.998 -1.112 3.037 1.00 0.00 H new ATOM 0 HD3 PRO A 17 37.536 -0.769 2.270 1.00 0.00 H new ATOM 238 N PRO A 18 33.703 -1.923 -1.560 1.00 0.00 N ATOM 239 CA PRO A 18 32.326 -2.353 -1.826 1.00 0.00 C ATOM 240 C PRO A 18 32.099 -3.825 -1.471 1.00 0.00 C ATOM 241 O PRO A 18 32.726 -4.715 -2.049 1.00 0.00 O ATOM 242 CB PRO A 18 32.157 -2.133 -3.339 1.00 0.00 C ATOM 243 CG PRO A 18 33.544 -2.120 -3.882 1.00 0.00 C ATOM 244 CD PRO A 18 34.411 -1.546 -2.797 1.00 0.00 C ATOM 0 HA PRO A 18 31.607 -1.798 -1.223 1.00 0.00 H new ATOM 0 HB2 PRO A 18 31.564 -2.928 -3.790 1.00 0.00 H new ATOM 0 HB3 PRO A 18 31.643 -1.195 -3.547 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.868 -3.126 -4.148 1.00 0.00 H new ATOM 0 HG3 PRO A 18 33.602 -1.516 -4.788 1.00 0.00 H new ATOM 0 HD2 PRO A 18 35.419 -1.961 -2.826 1.00 0.00 H new ATOM 0 HD3 PRO A 18 34.509 -0.464 -2.891 1.00 0.00 H new ATOM 252 N PRO A 19 31.193 -4.092 -0.507 1.00 0.00 N ATOM 253 CA PRO A 19 30.868 -5.455 -0.062 1.00 0.00 C ATOM 254 C PRO A 19 30.583 -6.402 -1.227 1.00 0.00 C ATOM 255 O PRO A 19 30.041 -5.990 -2.256 1.00 0.00 O ATOM 256 CB PRO A 19 29.602 -5.258 0.778 1.00 0.00 C ATOM 257 CG PRO A 19 29.700 -3.863 1.287 1.00 0.00 C ATOM 258 CD PRO A 19 30.414 -3.077 0.222 1.00 0.00 C ATOM 0 HA PRO A 19 31.697 -5.911 0.479 1.00 0.00 H new ATOM 0 HB2 PRO A 19 28.703 -5.398 0.178 1.00 0.00 H new ATOM 0 HB3 PRO A 19 29.554 -5.976 1.597 1.00 0.00 H new ATOM 0 HG2 PRO A 19 28.710 -3.448 1.479 1.00 0.00 H new ATOM 0 HG3 PRO A 19 30.248 -3.830 2.229 1.00 0.00 H new ATOM 0 HD2 PRO A 19 29.711 -2.565 -0.435 1.00 0.00 H new ATOM 0 HD3 PRO A 19 31.060 -2.313 0.655 1.00 0.00 H new