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=-0.22) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -84:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 20 N ALA A 2 24.629 -5.401 2.727 1.00 0.00 N ATOM 21 CA ALA A 2 25.637 -4.419 3.134 1.00 0.00 C ATOM 22 C ALA A 2 25.913 -3.398 2.028 1.00 0.00 C ATOM 23 O ALA A 2 26.203 -2.235 2.312 1.00 0.00 O ATOM 24 CB ALA A 2 26.932 -5.116 3.539 1.00 0.00 C ATOM 0 HA ALA A 2 25.238 -3.881 3.994 1.00 0.00 H new ATOM 0 HB1 ALA A 2 27.668 -4.370 3.838 1.00 0.00 H new ATOM 0 HB2 ALA A 2 26.737 -5.789 4.374 1.00 0.00 H new ATOM 0 HB3 ALA A 2 27.317 -5.688 2.695 1.00 0.00 H new ATOM 30 N TYR A 3 25.819 -3.838 0.767 1.00 0.00 N ATOM 31 CA TYR A 3 26.056 -2.956 -0.377 1.00 0.00 C ATOM 32 C TYR A 3 25.094 -1.768 -0.373 1.00 0.00 C ATOM 33 O TYR A 3 25.489 -0.644 -0.688 1.00 0.00 O ATOM 34 CB TYR A 3 25.926 -3.732 -1.691 1.00 0.00 C ATOM 35 CG TYR A 3 26.468 -2.985 -2.891 1.00 0.00 C ATOM 36 CD1 TYR A 3 27.836 -2.886 -3.114 1.00 0.00 C ATOM 37 CD2 TYR A 3 25.609 -2.374 -3.797 1.00 0.00 C ATOM 38 CE1 TYR A 3 28.332 -2.201 -4.207 1.00 0.00 C ATOM 39 CE2 TYR A 3 26.099 -1.688 -4.892 1.00 0.00 C ATOM 40 CZ TYR A 3 27.460 -1.605 -5.092 1.00 0.00 C ATOM 41 OH TYR A 3 27.951 -0.922 -6.181 1.00 0.00 O ATOM 0 H TYR A 3 25.581 -4.798 0.516 1.00 0.00 H new ATOM 0 HA TYR A 3 27.072 -2.571 -0.291 1.00 0.00 H new ATOM 0 HB2 TYR A 3 26.453 -4.682 -1.596 1.00 0.00 H new ATOM 0 HB3 TYR A 3 24.875 -3.966 -1.863 1.00 0.00 H new ATOM 0 HD1 TYR A 3 28.522 -3.352 -2.422 1.00 0.00 H new ATOM 0 HD2 TYR A 3 24.542 -2.436 -3.643 1.00 0.00 H new ATOM 0 HE1 TYR A 3 29.398 -2.133 -4.367 1.00 0.00 H new ATOM 0 HE2 TYR A 3 25.419 -1.219 -5.588 1.00 0.00 H new ATOM 0 HH TYR A 3 27.205 -0.563 -6.705 1.00 0.00 H new ATOM 51 N ALA A 4 23.834 -2.020 -0.006 1.00 0.00 N ATOM 52 CA ALA A 4 22.823 -0.965 0.050 1.00 0.00 C ATOM 53 C ALA A 4 23.253 0.145 1.010 1.00 0.00 C ATOM 54 O ALA A 4 23.136 1.331 0.692 1.00 0.00 O ATOM 55 CB ALA A 4 21.477 -1.538 0.468 1.00 0.00 C ATOM 0 H ALA A 4 23.492 -2.945 0.256 1.00 0.00 H new ATOM 0 HA ALA A 4 22.722 -0.536 -0.947 1.00 0.00 H new ATOM 0 HB1 ALA A 4 20.737 -0.739 0.504 1.00 0.00 H new ATOM 0 HB2 ALA A 4 21.162 -2.291 -0.254 1.00 0.00 H new ATOM 0 HB3 ALA A 4 21.566 -1.995 1.454 1.00 0.00 H new ATOM 61 N GLN A 5 23.764 -0.252 2.179 1.00 0.00 N ATOM 62 CA GLN A 5 24.231 0.702 3.184 1.00 0.00 C ATOM 63 C GLN A 5 25.532 1.369 2.738 1.00 0.00 C ATOM 64 O GLN A 5 25.752 2.553 2.999 1.00 0.00 O ATOM 65 CB GLN A 5 24.437 0.001 4.531 1.00 0.00 C ATOM 66 CG GLN A 5 23.151 -0.188 5.322 1.00 0.00 C ATOM 67 CD GLN A 5 23.320 -1.120 6.509 1.00 0.00 C ATOM 68 OE1 GLN A 5 24.383 -1.171 7.129 1.00 0.00 O ATOM 69 NE2 GLN A 5 22.268 -1.865 6.833 1.00 0.00 N ATOM 0 H GLN A 5 23.864 -1.230 2.451 1.00 0.00 H new ATOM 0 HA GLN A 5 23.469 1.473 3.298 1.00 0.00 H new ATOM 0 HB2 GLN A 5 24.894 -0.973 4.358 1.00 0.00 H new ATOM 0 HB3 GLN A 5 25.140 0.581 5.129 1.00 0.00 H new ATOM 0 HG2 GLN A 5 22.801 0.782 5.675 1.00 0.00 H new ATOM 0 HG3 GLN A 5 22.379 -0.584 4.662 1.00 0.00 H new ATOM 0 HE21 GLN A 5 21.406 -1.792 6.293 1.00 0.00 H new ATOM 0 HE22 GLN A 5 22.323 -2.510 7.622 1.00 0.00 H new ATOM 78 N TRP A 6 26.386 0.601 2.053 1.00 0.00 N ATOM 79 CA TRP A 6 27.663 1.112 1.553 1.00 0.00 C ATOM 80 C TRP A 6 27.437 2.298 0.614 1.00 0.00 C ATOM 81 O TRP A 6 28.120 3.319 0.717 1.00 0.00 O ATOM 82 CB TRP A 6 28.434 -0.001 0.829 1.00 0.00 C ATOM 83 CG TRP A 6 29.740 0.453 0.246 1.00 0.00 C ATOM 84 CD1 TRP A 6 30.876 0.785 0.931 1.00 0.00 C ATOM 85 CD2 TRP A 6 30.044 0.627 -1.142 1.00 0.00 C ATOM 86 NE1 TRP A 6 31.861 1.158 0.050 1.00 0.00 N ATOM 87 CE2 TRP A 6 31.376 1.068 -1.227 1.00 0.00 C ATOM 88 CE3 TRP A 6 29.318 0.452 -2.324 1.00 0.00 C ATOM 89 CZ2 TRP A 6 31.997 1.337 -2.445 1.00 0.00 C ATOM 90 CZ3 TRP A 6 29.936 0.719 -3.531 1.00 0.00 C ATOM 91 CH2 TRP A 6 31.265 1.157 -3.580 1.00 0.00 C ATOM 0 H TRP A 6 26.213 -0.380 1.833 1.00 0.00 H new ATOM 0 HA TRP A 6 28.255 1.453 2.402 1.00 0.00 H new ATOM 0 HB2 TRP A 6 28.622 -0.815 1.529 1.00 0.00 H new ATOM 0 HB3 TRP A 6 27.810 -0.404 0.031 1.00 0.00 H new ATOM 0 HD1 TRP A 6 30.983 0.758 2.005 1.00 0.00 H new ATOM 0 HE1 TRP A 6 32.803 1.455 0.306 1.00 0.00 H new ATOM 0 HE3 TRP A 6 28.293 0.114 -2.294 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 33.022 1.676 -2.488 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 29.385 0.588 -4.451 1.00 0.00 H new ATOM 0 HH2 TRP A 6 31.720 1.357 -4.539 1.00 0.00 H new ATOM 102 N LEU A 7 26.464 2.159 -0.293 1.00 0.00 N ATOM 103 CA LEU A 7 26.134 3.224 -1.240 1.00 0.00 C ATOM 104 C LEU A 7 25.595 4.452 -0.506 1.00 0.00 C ATOM 105 O LEU A 7 25.915 5.586 -0.862 1.00 0.00 O ATOM 106 CB LEU A 7 25.099 2.736 -2.260 1.00 0.00 C ATOM 107 CG LEU A 7 25.585 1.659 -3.235 1.00 0.00 C ATOM 108 CD1 LEU A 7 24.422 1.135 -4.066 1.00 0.00 C ATOM 109 CD2 LEU A 7 26.688 2.196 -4.141 1.00 0.00 C ATOM 0 H LEU A 7 25.893 1.319 -0.389 1.00 0.00 H new ATOM 0 HA LEU A 7 27.048 3.501 -1.766 1.00 0.00 H new ATOM 0 HB2 LEU A 7 24.237 2.347 -1.718 1.00 0.00 H new ATOM 0 HB3 LEU A 7 24.753 3.593 -2.837 1.00 0.00 H new ATOM 0 HG LEU A 7 25.999 0.836 -2.652 1.00 0.00 H new ATOM 0 HD11 LEU A 7 24.782 0.370 -4.754 1.00 0.00 H new ATOM 0 HD12 LEU A 7 23.669 0.704 -3.407 1.00 0.00 H new ATOM 0 HD13 LEU A 7 23.981 1.955 -4.633 1.00 0.00 H new ATOM 0 HD21 LEU A 7 27.014 1.410 -4.823 1.00 0.00 H new ATOM 0 HD22 LEU A 7 26.308 3.040 -4.716 1.00 0.00 H new ATOM 0 HD23 LEU A 7 27.532 2.522 -3.533 1.00 0.00 H new ATOM 121 N ALA A 8 24.780 4.212 0.527 1.00 0.00 N ATOM 122 CA ALA A 8 24.198 5.293 1.323 1.00 0.00 C ATOM 123 C ALA A 8 25.278 6.111 2.037 1.00 0.00 C ATOM 124 O ALA A 8 25.103 7.308 2.271 1.00 0.00 O ATOM 125 CB ALA A 8 23.209 4.732 2.331 1.00 0.00 C ATOM 0 H ALA A 8 24.509 3.276 0.830 1.00 0.00 H new ATOM 0 HA ALA A 8 23.672 5.961 0.641 1.00 0.00 H new ATOM 0 HB1 ALA A 8 22.784 5.547 2.916 1.00 0.00 H new ATOM 0 HB2 ALA A 8 22.411 4.208 1.805 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.722 4.037 2.996 1.00 0.00 H new ATOM 131 N ASP A 9 26.394 5.457 2.377 1.00 0.00 N ATOM 132 CA ASP A 9 27.503 6.124 3.062 1.00 0.00 C ATOM 133 C ASP A 9 28.359 6.958 2.095 1.00 0.00 C ATOM 134 O ASP A 9 29.317 7.608 2.518 1.00 0.00 O ATOM 135 CB ASP A 9 28.377 5.092 3.781 1.00 0.00 C ATOM 136 CG ASP A 9 29.149 5.688 4.946 1.00 0.00 C ATOM 137 OD1 ASP A 9 28.510 6.267 5.852 1.00 0.00 O ATOM 138 OD2 ASP A 9 30.393 5.575 4.953 1.00 0.00 O ATOM 0 H ASP A 9 26.552 4.467 2.188 1.00 0.00 H new ATOM 0 HA ASP A 9 27.072 6.808 3.793 1.00 0.00 H new ATOM 0 HB2 ASP A 9 27.748 4.280 4.145 1.00 0.00 H new ATOM 0 HB3 ASP A 9 29.079 4.657 3.069 1.00 0.00 H new ATOM 143 N GLY A 10 28.010 6.945 0.802 1.00 0.00 N ATOM 144 CA GLY A 10 28.757 7.713 -0.183 1.00 0.00 C ATOM 145 C GLY A 10 29.503 6.855 -1.197 1.00 0.00 C ATOM 146 O GLY A 10 30.232 7.389 -2.033 1.00 0.00 O ATOM 0 H GLY A 10 27.224 6.416 0.424 1.00 0.00 H new ATOM 0 HA2 GLY A 10 28.069 8.371 -0.714 1.00 0.00 H new ATOM 0 HA3 GLY A 10 29.473 8.351 0.335 1.00 0.00 H new ATOM 150 N GLY A 11 29.327 5.529 -1.132 1.00 0.00 N ATOM 151 CA GLY A 11 30.005 4.642 -2.064 1.00 0.00 C ATOM 152 C GLY A 11 31.518 4.792 -2.009 1.00 0.00 C ATOM 153 O GLY A 11 32.082 4.918 -0.922 1.00 0.00 O ATOM 0 H GLY A 11 28.729 5.060 -0.452 1.00 0.00 H new ATOM 0 HA2 GLY A 11 29.736 3.610 -1.840 1.00 0.00 H new ATOM 0 HA3 GLY A 11 29.658 4.849 -3.076 1.00 0.00 H new ATOM 157 N PRO A 12 32.211 4.782 -3.167 1.00 0.00 N ATOM 158 CA PRO A 12 33.676 4.923 -3.220 1.00 0.00 C ATOM 159 C PRO A 12 34.189 6.129 -2.424 1.00 0.00 C ATOM 160 O PRO A 12 35.252 6.061 -1.803 1.00 0.00 O ATOM 161 CB PRO A 12 33.960 5.119 -4.713 1.00 0.00 C ATOM 162 CG PRO A 12 32.825 4.453 -5.408 1.00 0.00 C ATOM 163 CD PRO A 12 31.625 4.628 -4.517 1.00 0.00 C ATOM 0 HA PRO A 12 34.176 4.061 -2.779 1.00 0.00 H new ATOM 0 HB2 PRO A 12 34.015 6.177 -4.969 1.00 0.00 H new ATOM 0 HB3 PRO A 12 34.913 4.673 -4.996 1.00 0.00 H new ATOM 0 HG2 PRO A 12 32.652 4.900 -6.387 1.00 0.00 H new ATOM 0 HG3 PRO A 12 33.036 3.397 -5.573 1.00 0.00 H new ATOM 0 HD2 PRO A 12 31.039 5.502 -4.801 1.00 0.00 H new ATOM 0 HD3 PRO A 12 30.959 3.767 -4.569 1.00 0.00 H new ATOM 171 N SER A 13 33.433 7.230 -2.456 1.00 0.00 N ATOM 172 CA SER A 13 33.809 8.456 -1.747 1.00 0.00 C ATOM 173 C SER A 13 33.912 8.235 -0.234 1.00 0.00 C ATOM 174 O SER A 13 34.741 8.857 0.431 1.00 0.00 O ATOM 175 CB SER A 13 32.799 9.570 -2.039 1.00 0.00 C ATOM 176 OG SER A 13 33.274 10.825 -1.580 1.00 0.00 O ATOM 0 H SER A 13 32.553 7.297 -2.968 1.00 0.00 H new ATOM 0 HA SER A 13 34.794 8.750 -2.110 1.00 0.00 H new ATOM 0 HB2 SER A 13 32.608 9.620 -3.111 1.00 0.00 H new ATOM 0 HB3 SER A 13 31.849 9.339 -1.557 1.00 0.00 H new ATOM 0 HG SER A 13 32.611 11.519 -1.780 1.00 0.00 H new ATOM 182 N SER A 14 33.063 7.353 0.303 1.00 0.00 N ATOM 183 CA SER A 14 33.057 7.056 1.736 1.00 0.00 C ATOM 184 C SER A 14 34.435 6.603 2.232 1.00 0.00 C ATOM 185 O SER A 14 34.795 6.852 3.382 1.00 0.00 O ATOM 186 CB SER A 14 32.011 5.979 2.051 1.00 0.00 C ATOM 187 OG SER A 14 32.477 4.684 1.709 1.00 0.00 O ATOM 0 H SER A 14 32.371 6.832 -0.235 1.00 0.00 H new ATOM 0 HA SER A 14 32.801 7.978 2.258 1.00 0.00 H new ATOM 0 HB2 SER A 14 31.765 6.009 3.112 1.00 0.00 H new ATOM 0 HB3 SER A 14 31.092 6.192 1.504 1.00 0.00 H new ATOM 0 HG SER A 14 32.310 4.517 0.758 1.00 0.00 H new ATOM 193 N GLY A 15 35.191 5.929 1.363 1.00 0.00 N ATOM 194 CA GLY A 15 36.510 5.443 1.737 1.00 0.00 C ATOM 195 C GLY A 15 36.470 4.030 2.299 1.00 0.00 C ATOM 196 O GLY A 15 37.396 3.607 2.992 1.00 0.00 O ATOM 0 H GLY A 15 34.912 5.712 0.406 1.00 0.00 H new ATOM 0 HA2 GLY A 15 37.163 5.466 0.865 1.00 0.00 H new ATOM 0 HA3 GLY A 15 36.945 6.114 2.478 1.00 0.00 H new ATOM 200 N ARG A 16 35.391 3.301 1.998 1.00 0.00 N ATOM 201 CA ARG A 16 35.220 1.931 2.470 1.00 0.00 C ATOM 202 C ARG A 16 35.095 0.975 1.279 1.00 0.00 C ATOM 203 O ARG A 16 34.561 1.356 0.236 1.00 0.00 O ATOM 204 CB ARG A 16 33.971 1.851 3.360 1.00 0.00 C ATOM 205 CG ARG A 16 33.952 0.658 4.303 1.00 0.00 C ATOM 206 CD ARG A 16 33.323 1.013 5.642 1.00 0.00 C ATOM 207 NE ARG A 16 32.053 0.315 5.855 1.00 0.00 N ATOM 208 CZ ARG A 16 31.716 -0.320 6.985 1.00 0.00 C ATOM 209 NH1 ARG A 16 32.551 -0.359 8.022 1.00 0.00 N ATOM 210 NH2 ARG A 16 30.534 -0.918 7.079 1.00 0.00 N ATOM 0 H ARG A 16 34.620 3.644 1.425 1.00 0.00 H new ATOM 0 HA ARG A 16 36.092 1.636 3.054 1.00 0.00 H new ATOM 0 HB2 ARG A 16 33.899 2.766 3.948 1.00 0.00 H new ATOM 0 HB3 ARG A 16 33.087 1.811 2.723 1.00 0.00 H new ATOM 0 HG2 ARG A 16 33.396 -0.160 3.845 1.00 0.00 H new ATOM 0 HG3 ARG A 16 34.970 0.302 4.461 1.00 0.00 H new ATOM 0 HD2 ARG A 16 34.015 0.760 6.446 1.00 0.00 H new ATOM 0 HD3 ARG A 16 33.158 2.089 5.691 1.00 0.00 H new ATOM 0 HE ARG A 16 31.379 0.312 5.090 1.00 0.00 H new ATOM 0 HH11 ARG A 16 33.461 0.099 7.962 1.00 0.00 H new ATOM 0 HH12 ARG A 16 32.281 -0.846 8.876 1.00 0.00 H new ATOM 0 HH21 ARG A 16 29.886 -0.893 6.292 1.00 0.00 H new ATOM 0 HH22 ARG A 16 30.274 -1.402 7.938 1.00 0.00 H new ATOM 224 N PRO A 17 35.585 -0.280 1.400 1.00 0.00 N ATOM 225 CA PRO A 17 35.504 -1.252 0.307 1.00 0.00 C ATOM 226 C PRO A 17 34.088 -1.805 0.132 1.00 0.00 C ATOM 227 O PRO A 17 33.416 -2.129 1.113 1.00 0.00 O ATOM 228 CB PRO A 17 36.470 -2.357 0.737 1.00 0.00 C ATOM 229 CG PRO A 17 36.499 -2.285 2.224 1.00 0.00 C ATOM 230 CD PRO A 17 36.251 -0.846 2.592 1.00 0.00 C ATOM 0 HA PRO A 17 35.756 -0.808 -0.656 1.00 0.00 H new ATOM 0 HB2 PRO A 17 36.129 -3.334 0.396 1.00 0.00 H new ATOM 0 HB3 PRO A 17 37.463 -2.200 0.315 1.00 0.00 H new ATOM 0 HG2 PRO A 17 35.737 -2.932 2.658 1.00 0.00 H new ATOM 0 HG3 PRO A 17 37.461 -2.623 2.609 1.00 0.00 H new ATOM 0 HD2 PRO A 17 35.621 -0.764 3.478 1.00 0.00 H new ATOM 0 HD3 PRO A 17 37.182 -0.325 2.814 1.00 0.00 H new ATOM 238 N PRO A 18 33.613 -1.914 -1.126 1.00 0.00 N ATOM 239 CA PRO A 18 32.267 -2.424 -1.423 1.00 0.00 C ATOM 240 C PRO A 18 32.101 -3.896 -1.039 1.00 0.00 C ATOM 241 O PRO A 18 32.801 -4.764 -1.566 1.00 0.00 O ATOM 242 CB PRO A 18 32.138 -2.248 -2.946 1.00 0.00 C ATOM 243 CG PRO A 18 33.539 -2.184 -3.446 1.00 0.00 C ATOM 244 CD PRO A 18 34.346 -1.544 -2.351 1.00 0.00 C ATOM 0 HA PRO A 18 31.502 -1.895 -0.855 1.00 0.00 H new ATOM 0 HB2 PRO A 18 31.596 -3.080 -3.395 1.00 0.00 H new ATOM 0 HB3 PRO A 18 31.589 -1.340 -3.193 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.916 -3.180 -3.676 1.00 0.00 H new ATOM 0 HG3 PRO A 18 33.598 -1.601 -4.365 1.00 0.00 H new ATOM 0 HD2 PRO A 18 35.370 -1.918 -2.335 1.00 0.00 H new ATOM 0 HD3 PRO A 18 34.404 -0.462 -2.474 1.00 0.00 H new ATOM 252 N PRO A 19 31.168 -4.195 -0.108 1.00 0.00 N ATOM 253 CA PRO A 19 30.905 -5.568 0.351 1.00 0.00 C ATOM 254 C PRO A 19 30.707 -6.548 -0.807 1.00 0.00 C ATOM 255 O PRO A 19 30.145 -6.191 -1.845 1.00 0.00 O ATOM 256 CB PRO A 19 29.605 -5.428 1.153 1.00 0.00 C ATOM 257 CG PRO A 19 29.614 -4.022 1.640 1.00 0.00 C ATOM 258 CD PRO A 19 30.299 -3.213 0.570 1.00 0.00 C ATOM 0 HA PRO A 19 31.741 -5.970 0.923 1.00 0.00 H new ATOM 0 HB2 PRO A 19 28.732 -5.626 0.531 1.00 0.00 H new ATOM 0 HB3 PRO A 19 29.573 -6.135 1.982 1.00 0.00 H new ATOM 0 HG2 PRO A 19 28.599 -3.662 1.811 1.00 0.00 H new ATOM 0 HG3 PRO A 19 30.145 -3.942 2.589 1.00 0.00 H new ATOM 0 HD2 PRO A 19 29.580 -2.771 -0.120 1.00 0.00 H new ATOM 0 HD3 PRO A 19 30.877 -2.393 0.996 1.00 0.00 H new