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) USER MOD Single : A 13 SER OG : rot 97:sc= 0.0521 USER MOD Single : A 14 SER OG : rot -74:sc= 0.146 USER MOD ----------------------------------------------------------------- ATOM 20 N ALA A 2 24.662 -5.436 2.668 1.00 0.00 N ATOM 21 CA ALA A 2 25.638 -4.425 3.084 1.00 0.00 C ATOM 22 C ALA A 2 25.875 -3.386 1.985 1.00 0.00 C ATOM 23 O ALA A 2 26.145 -2.221 2.277 1.00 0.00 O ATOM 24 CB ALA A 2 26.954 -5.081 3.480 1.00 0.00 C ATOM 0 HA ALA A 2 25.225 -3.909 3.951 1.00 0.00 H new ATOM 0 HB1 ALA A 2 27.665 -4.314 3.786 1.00 0.00 H new ATOM 0 HB2 ALA A 2 26.783 -5.768 4.309 1.00 0.00 H new ATOM 0 HB3 ALA A 2 27.357 -5.631 2.630 1.00 0.00 H new ATOM 30 N TYR A 3 25.771 -3.814 0.721 1.00 0.00 N ATOM 31 CA TYR A 3 25.973 -2.917 -0.417 1.00 0.00 C ATOM 32 C TYR A 3 25.007 -1.732 -0.373 1.00 0.00 C ATOM 33 O TYR A 3 25.379 -0.612 -0.724 1.00 0.00 O ATOM 34 CB TYR A 3 25.813 -3.676 -1.737 1.00 0.00 C ATOM 35 CG TYR A 3 26.327 -2.912 -2.937 1.00 0.00 C ATOM 36 CD1 TYR A 3 27.692 -2.743 -3.147 1.00 0.00 C ATOM 37 CD2 TYR A 3 25.449 -2.352 -3.857 1.00 0.00 C ATOM 38 CE1 TYR A 3 28.164 -2.041 -4.239 1.00 0.00 C ATOM 39 CE2 TYR A 3 25.915 -1.649 -4.951 1.00 0.00 C ATOM 40 CZ TYR A 3 27.272 -1.496 -5.137 1.00 0.00 C ATOM 41 OH TYR A 3 27.739 -0.795 -6.224 1.00 0.00 O ATOM 0 H TYR A 3 25.548 -4.775 0.463 1.00 0.00 H new ATOM 0 HA TYR A 3 26.989 -2.529 -0.352 1.00 0.00 H new ATOM 0 HB2 TYR A 3 26.342 -4.626 -1.667 1.00 0.00 H new ATOM 0 HB3 TYR A 3 24.759 -3.908 -1.888 1.00 0.00 H new ATOM 0 HD1 TYR A 3 28.394 -3.168 -2.445 1.00 0.00 H new ATOM 0 HD2 TYR A 3 24.385 -2.468 -3.714 1.00 0.00 H new ATOM 0 HE1 TYR A 3 29.227 -1.920 -4.388 1.00 0.00 H new ATOM 0 HE2 TYR A 3 25.219 -1.221 -5.657 1.00 0.00 H new ATOM 0 HH TYR A 3 26.981 -0.478 -6.759 1.00 0.00 H new ATOM 51 N ALA A 4 23.771 -1.982 0.068 1.00 0.00 N ATOM 52 CA ALA A 4 22.764 -0.927 0.169 1.00 0.00 C ATOM 53 C ALA A 4 23.245 0.188 1.098 1.00 0.00 C ATOM 54 O ALA A 4 23.157 1.370 0.759 1.00 0.00 O ATOM 55 CB ALA A 4 21.439 -1.496 0.658 1.00 0.00 C ATOM 0 H ALA A 4 23.446 -2.904 0.360 1.00 0.00 H new ATOM 0 HA ALA A 4 22.610 -0.504 -0.824 1.00 0.00 H new ATOM 0 HB1 ALA A 4 20.702 -0.695 0.727 1.00 0.00 H new ATOM 0 HB2 ALA A 4 21.088 -2.253 -0.043 1.00 0.00 H new ATOM 0 HB3 ALA A 4 21.577 -1.947 1.641 1.00 0.00 H new ATOM 61 N GLN A 5 23.770 -0.204 2.262 1.00 0.00 N ATOM 62 CA GLN A 5 24.288 0.755 3.237 1.00 0.00 C ATOM 63 C GLN A 5 25.589 1.384 2.737 1.00 0.00 C ATOM 64 O GLN A 5 25.860 2.557 2.999 1.00 0.00 O ATOM 65 CB GLN A 5 24.525 0.072 4.587 1.00 0.00 C ATOM 66 CG GLN A 5 23.285 0.011 5.464 1.00 0.00 C ATOM 67 CD GLN A 5 23.603 -0.347 6.903 1.00 0.00 C ATOM 68 OE1 GLN A 5 23.889 0.526 7.723 1.00 0.00 O ATOM 69 NE2 GLN A 5 23.556 -1.637 7.220 1.00 0.00 N ATOM 0 H GLN A 5 23.847 -1.179 2.551 1.00 0.00 H new ATOM 0 HA GLN A 5 23.545 1.542 3.365 1.00 0.00 H new ATOM 0 HB2 GLN A 5 24.887 -0.941 4.413 1.00 0.00 H new ATOM 0 HB3 GLN A 5 25.312 0.605 5.121 1.00 0.00 H new ATOM 0 HG2 GLN A 5 22.778 0.976 5.437 1.00 0.00 H new ATOM 0 HG3 GLN A 5 22.592 -0.724 5.056 1.00 0.00 H new ATOM 0 HE21 GLN A 5 23.315 -2.328 6.510 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.761 -1.936 8.173 1.00 0.00 H new ATOM 78 N TRP A 6 26.384 0.595 2.006 1.00 0.00 N ATOM 79 CA TRP A 6 27.652 1.068 1.453 1.00 0.00 C ATOM 80 C TRP A 6 27.424 2.271 0.538 1.00 0.00 C ATOM 81 O TRP A 6 28.141 3.270 0.623 1.00 0.00 O ATOM 82 CB TRP A 6 28.350 -0.062 0.686 1.00 0.00 C ATOM 83 CG TRP A 6 29.706 0.315 0.172 1.00 0.00 C ATOM 84 CD1 TRP A 6 30.841 0.493 0.907 1.00 0.00 C ATOM 85 CD2 TRP A 6 30.065 0.560 -1.191 1.00 0.00 C ATOM 86 NE1 TRP A 6 31.883 0.847 0.085 1.00 0.00 N ATOM 87 CE2 TRP A 6 31.432 0.892 -1.209 1.00 0.00 C ATOM 88 CE3 TRP A 6 29.364 0.533 -2.398 1.00 0.00 C ATOM 89 CZ2 TRP A 6 32.108 1.194 -2.388 1.00 0.00 C ATOM 90 CZ3 TRP A 6 30.037 0.831 -3.567 1.00 0.00 C ATOM 91 CH2 TRP A 6 31.397 1.158 -3.552 1.00 0.00 C ATOM 0 H TRP A 6 26.168 -0.377 1.785 1.00 0.00 H new ATOM 0 HA TRP A 6 28.294 1.380 2.277 1.00 0.00 H new ATOM 0 HB2 TRP A 6 28.446 -0.929 1.339 1.00 0.00 H new ATOM 0 HB3 TRP A 6 27.723 -0.363 -0.153 1.00 0.00 H new ATOM 0 HD1 TRP A 6 30.910 0.373 1.978 1.00 0.00 H new ATOM 0 HE1 TRP A 6 32.837 1.044 0.388 1.00 0.00 H new ATOM 0 HE3 TRP A 6 28.313 0.283 -2.417 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 33.158 1.448 -2.382 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 29.505 0.811 -4.507 1.00 0.00 H new ATOM 0 HH2 TRP A 6 31.895 1.387 -4.482 1.00 0.00 H new ATOM 102 N LEU A 7 26.407 2.174 -0.324 1.00 0.00 N ATOM 103 CA LEU A 7 26.066 3.261 -1.241 1.00 0.00 C ATOM 104 C LEU A 7 25.511 4.459 -0.470 1.00 0.00 C ATOM 105 O LEU A 7 25.767 5.609 -0.830 1.00 0.00 O ATOM 106 CB LEU A 7 25.037 2.790 -2.275 1.00 0.00 C ATOM 107 CG LEU A 7 25.548 1.772 -3.302 1.00 0.00 C ATOM 108 CD1 LEU A 7 24.397 1.246 -4.145 1.00 0.00 C ATOM 109 CD2 LEU A 7 26.624 2.386 -4.192 1.00 0.00 C ATOM 0 H LEU A 7 25.807 1.353 -0.404 1.00 0.00 H new ATOM 0 HA LEU A 7 26.976 3.564 -1.760 1.00 0.00 H new ATOM 0 HB2 LEU A 7 24.191 2.352 -1.746 1.00 0.00 H new ATOM 0 HB3 LEU A 7 24.661 3.662 -2.810 1.00 0.00 H new ATOM 0 HG LEU A 7 25.994 0.938 -2.760 1.00 0.00 H new ATOM 0 HD11 LEU A 7 24.776 0.525 -4.869 1.00 0.00 H new ATOM 0 HD12 LEU A 7 23.665 0.761 -3.499 1.00 0.00 H new ATOM 0 HD13 LEU A 7 23.924 2.074 -4.672 1.00 0.00 H new ATOM 0 HD21 LEU A 7 26.969 1.643 -4.911 1.00 0.00 H new ATOM 0 HD22 LEU A 7 26.210 3.242 -4.725 1.00 0.00 H new ATOM 0 HD23 LEU A 7 27.463 2.712 -3.577 1.00 0.00 H new ATOM 121 N ALA A 8 24.757 4.178 0.599 1.00 0.00 N ATOM 122 CA ALA A 8 24.172 5.226 1.433 1.00 0.00 C ATOM 123 C ALA A 8 25.251 6.088 2.091 1.00 0.00 C ATOM 124 O ALA A 8 25.015 7.258 2.399 1.00 0.00 O ATOM 125 CB ALA A 8 23.266 4.616 2.491 1.00 0.00 C ATOM 0 H ALA A 8 24.539 3.230 0.905 1.00 0.00 H new ATOM 0 HA ALA A 8 23.578 5.872 0.786 1.00 0.00 H new ATOM 0 HB1 ALA A 8 22.838 5.409 3.104 1.00 0.00 H new ATOM 0 HB2 ALA A 8 22.464 4.059 2.006 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.846 3.942 3.122 1.00 0.00 H new ATOM 131 N ASP A 9 26.440 5.507 2.294 1.00 0.00 N ATOM 132 CA ASP A 9 27.557 6.227 2.905 1.00 0.00 C ATOM 133 C ASP A 9 28.337 7.046 1.865 1.00 0.00 C ATOM 134 O ASP A 9 29.404 7.583 2.166 1.00 0.00 O ATOM 135 CB ASP A 9 28.500 5.242 3.608 1.00 0.00 C ATOM 136 CG ASP A 9 29.061 5.799 4.903 1.00 0.00 C ATOM 137 OD1 ASP A 9 30.093 6.499 4.850 1.00 0.00 O ATOM 138 OD2 ASP A 9 28.468 5.532 5.969 1.00 0.00 O ATOM 0 H ASP A 9 26.650 4.541 2.043 1.00 0.00 H new ATOM 0 HA ASP A 9 27.144 6.920 3.638 1.00 0.00 H new ATOM 0 HB2 ASP A 9 27.964 4.316 3.817 1.00 0.00 H new ATOM 0 HB3 ASP A 9 29.322 4.990 2.938 1.00 0.00 H new ATOM 143 N GLY A 10 27.801 7.137 0.642 1.00 0.00 N ATOM 144 CA GLY A 10 28.461 7.888 -0.414 1.00 0.00 C ATOM 145 C GLY A 10 29.285 7.011 -1.344 1.00 0.00 C ATOM 146 O GLY A 10 30.037 7.525 -2.174 1.00 0.00 O ATOM 0 H GLY A 10 26.920 6.702 0.368 1.00 0.00 H new ATOM 0 HA2 GLY A 10 27.710 8.420 -0.997 1.00 0.00 H new ATOM 0 HA3 GLY A 10 29.109 8.641 0.034 1.00 0.00 H new ATOM 150 N GLY A 11 29.149 5.685 -1.211 1.00 0.00 N ATOM 151 CA GLY A 11 29.897 4.771 -2.058 1.00 0.00 C ATOM 152 C GLY A 11 31.400 4.960 -1.926 1.00 0.00 C ATOM 153 O GLY A 11 31.901 5.142 -0.816 1.00 0.00 O ATOM 0 H GLY A 11 28.535 5.234 -0.533 1.00 0.00 H new ATOM 0 HA2 GLY A 11 29.638 3.745 -1.798 1.00 0.00 H new ATOM 0 HA3 GLY A 11 29.604 4.920 -3.097 1.00 0.00 H new ATOM 157 N PRO A 12 32.155 4.927 -3.047 1.00 0.00 N ATOM 158 CA PRO A 12 33.618 5.104 -3.030 1.00 0.00 C ATOM 159 C PRO A 12 34.067 6.346 -2.249 1.00 0.00 C ATOM 160 O PRO A 12 35.169 6.369 -1.698 1.00 0.00 O ATOM 161 CB PRO A 12 33.971 5.264 -4.513 1.00 0.00 C ATOM 162 CG PRO A 12 32.892 4.545 -5.242 1.00 0.00 C ATOM 163 CD PRO A 12 31.644 4.709 -4.417 1.00 0.00 C ATOM 0 HA PRO A 12 34.113 4.268 -2.535 1.00 0.00 H new ATOM 0 HB2 PRO A 12 34.009 6.315 -4.799 1.00 0.00 H new ATOM 0 HB3 PRO A 12 34.950 4.838 -4.735 1.00 0.00 H new ATOM 0 HG2 PRO A 12 32.755 4.959 -6.241 1.00 0.00 H new ATOM 0 HG3 PRO A 12 33.141 3.491 -5.365 1.00 0.00 H new ATOM 0 HD2 PRO A 12 31.045 5.553 -4.760 1.00 0.00 H new ATOM 0 HD3 PRO A 12 31.009 3.825 -4.471 1.00 0.00 H new ATOM 171 N SER A 13 33.214 7.376 -2.217 1.00 0.00 N ATOM 172 CA SER A 13 33.525 8.625 -1.514 1.00 0.00 C ATOM 173 C SER A 13 33.933 8.376 -0.059 1.00 0.00 C ATOM 174 O SER A 13 34.906 8.960 0.423 1.00 0.00 O ATOM 175 CB SER A 13 32.324 9.575 -1.560 1.00 0.00 C ATOM 176 OG SER A 13 31.925 9.833 -2.896 1.00 0.00 O ATOM 0 H SER A 13 32.301 7.369 -2.671 1.00 0.00 H new ATOM 0 HA SER A 13 34.372 9.082 -2.026 1.00 0.00 H new ATOM 0 HB2 SER A 13 31.492 9.140 -1.007 1.00 0.00 H new ATOM 0 HB3 SER A 13 32.580 10.513 -1.067 1.00 0.00 H new ATOM 0 HG SER A 13 31.185 9.237 -3.137 1.00 0.00 H new ATOM 182 N SER A 14 33.187 7.511 0.634 1.00 0.00 N ATOM 183 CA SER A 14 33.476 7.191 2.029 1.00 0.00 C ATOM 184 C SER A 14 34.878 6.601 2.187 1.00 0.00 C ATOM 185 O SER A 14 35.600 6.943 3.126 1.00 0.00 O ATOM 186 CB SER A 14 32.431 6.215 2.574 1.00 0.00 C ATOM 187 OG SER A 14 32.374 5.031 1.797 1.00 0.00 O ATOM 0 H SER A 14 32.379 7.021 0.249 1.00 0.00 H new ATOM 0 HA SER A 14 33.435 8.118 2.601 1.00 0.00 H new ATOM 0 HB2 SER A 14 32.670 5.963 3.607 1.00 0.00 H new ATOM 0 HB3 SER A 14 31.452 6.694 2.582 1.00 0.00 H new ATOM 0 HG SER A 14 31.918 5.217 0.950 1.00 0.00 H new ATOM 193 N GLY A 15 35.259 5.714 1.263 1.00 0.00 N ATOM 194 CA GLY A 15 36.572 5.092 1.316 1.00 0.00 C ATOM 195 C GLY A 15 36.505 3.591 1.535 1.00 0.00 C ATOM 196 O GLY A 15 37.323 2.846 0.991 1.00 0.00 O ATOM 0 H GLY A 15 34.678 5.417 0.479 1.00 0.00 H new ATOM 0 HA2 GLY A 15 37.103 5.295 0.386 1.00 0.00 H new ATOM 0 HA3 GLY A 15 37.152 5.546 2.120 1.00 0.00 H new ATOM 200 N ARG A 16 35.531 3.146 2.333 1.00 0.00 N ATOM 201 CA ARG A 16 35.361 1.720 2.625 1.00 0.00 C ATOM 202 C ARG A 16 35.153 0.914 1.338 1.00 0.00 C ATOM 203 O ARG A 16 34.599 1.429 0.364 1.00 0.00 O ATOM 204 CB ARG A 16 34.179 1.488 3.580 1.00 0.00 C ATOM 205 CG ARG A 16 32.966 2.368 3.305 1.00 0.00 C ATOM 206 CD ARG A 16 32.434 3.007 4.578 1.00 0.00 C ATOM 207 NE ARG A 16 31.389 2.192 5.204 1.00 0.00 N ATOM 208 CZ ARG A 16 31.601 1.337 6.212 1.00 0.00 C ATOM 209 NH1 ARG A 16 32.817 1.183 6.732 1.00 0.00 N ATOM 210 NH2 ARG A 16 30.586 0.631 6.701 1.00 0.00 N ATOM 0 H ARG A 16 34.848 3.752 2.788 1.00 0.00 H new ATOM 0 HA ARG A 16 36.275 1.377 3.109 1.00 0.00 H new ATOM 0 HB2 ARG A 16 33.876 0.443 3.517 1.00 0.00 H new ATOM 0 HB3 ARG A 16 34.514 1.661 4.603 1.00 0.00 H new ATOM 0 HG2 ARG A 16 33.236 3.147 2.592 1.00 0.00 H new ATOM 0 HG3 ARG A 16 32.181 1.771 2.842 1.00 0.00 H new ATOM 0 HD2 ARG A 16 33.254 3.150 5.282 1.00 0.00 H new ATOM 0 HD3 ARG A 16 32.035 3.995 4.349 1.00 0.00 H new ATOM 0 HE ARG A 16 30.437 2.282 4.848 1.00 0.00 H new ATOM 0 HH11 ARG A 16 33.601 1.720 6.362 1.00 0.00 H new ATOM 0 HH12 ARG A 16 32.964 0.528 7.500 1.00 0.00 H new ATOM 0 HH21 ARG A 16 29.651 0.742 6.308 1.00 0.00 H new ATOM 0 HH22 ARG A 16 30.742 -0.022 7.469 1.00 0.00 H new ATOM 224 N PRO A 17 35.593 -0.362 1.311 1.00 0.00 N ATOM 225 CA PRO A 17 35.446 -1.223 0.130 1.00 0.00 C ATOM 226 C PRO A 17 34.020 -1.758 -0.030 1.00 0.00 C ATOM 227 O PRO A 17 33.318 -1.978 0.960 1.00 0.00 O ATOM 228 CB PRO A 17 36.415 -2.368 0.418 1.00 0.00 C ATOM 229 CG PRO A 17 36.432 -2.474 1.902 1.00 0.00 C ATOM 230 CD PRO A 17 36.271 -1.070 2.422 1.00 0.00 C ATOM 0 HA PRO A 17 35.651 -0.688 -0.797 1.00 0.00 H new ATOM 0 HB2 PRO A 17 36.080 -3.297 -0.043 1.00 0.00 H new ATOM 0 HB3 PRO A 17 37.409 -2.156 0.023 1.00 0.00 H new ATOM 0 HG2 PRO A 17 35.625 -3.116 2.256 1.00 0.00 H new ATOM 0 HG3 PRO A 17 37.366 -2.914 2.251 1.00 0.00 H new ATOM 0 HD2 PRO A 17 35.676 -1.046 3.335 1.00 0.00 H new ATOM 0 HD3 PRO A 17 37.234 -0.617 2.658 1.00 0.00 H new ATOM 238 N PRO A 18 33.574 -1.975 -1.284 1.00 0.00 N ATOM 239 CA PRO A 18 32.228 -2.488 -1.566 1.00 0.00 C ATOM 240 C PRO A 18 32.055 -3.937 -1.105 1.00 0.00 C ATOM 241 O PRO A 18 32.778 -4.828 -1.556 1.00 0.00 O ATOM 242 CB PRO A 18 32.116 -2.396 -3.096 1.00 0.00 C ATOM 243 CG PRO A 18 33.525 -2.412 -3.584 1.00 0.00 C ATOM 244 CD PRO A 18 34.345 -1.738 -2.519 1.00 0.00 C ATOM 0 HA PRO A 18 31.460 -1.923 -1.038 1.00 0.00 H new ATOM 0 HB2 PRO A 18 31.548 -3.233 -3.502 1.00 0.00 H new ATOM 0 HB3 PRO A 18 31.602 -1.484 -3.401 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.868 -3.433 -3.751 1.00 0.00 H new ATOM 0 HG3 PRO A 18 33.614 -1.886 -4.535 1.00 0.00 H new ATOM 0 HD2 PRO A 18 35.346 -2.164 -2.454 1.00 0.00 H new ATOM 0 HD3 PRO A 18 34.464 -0.673 -2.719 1.00 0.00 H new ATOM 252 N PRO A 19 31.089 -4.190 -0.197 1.00 0.00 N ATOM 253 CA PRO A 19 30.813 -5.537 0.327 1.00 0.00 C ATOM 254 C PRO A 19 30.686 -6.581 -0.781 1.00 0.00 C ATOM 255 O PRO A 19 30.113 -6.310 -1.839 1.00 0.00 O ATOM 256 CB PRO A 19 29.475 -5.362 1.052 1.00 0.00 C ATOM 257 CG PRO A 19 29.463 -3.934 1.470 1.00 0.00 C ATOM 258 CD PRO A 19 30.188 -3.180 0.390 1.00 0.00 C ATOM 0 HA PRO A 19 31.619 -5.900 0.964 1.00 0.00 H new ATOM 0 HB2 PRO A 19 28.635 -5.591 0.396 1.00 0.00 H new ATOM 0 HB3 PRO A 19 29.399 -6.028 1.911 1.00 0.00 H new ATOM 0 HG2 PRO A 19 28.442 -3.569 1.583 1.00 0.00 H new ATOM 0 HG3 PRO A 19 29.956 -3.805 2.434 1.00 0.00 H new ATOM 0 HD2 PRO A 19 29.497 -2.780 -0.352 1.00 0.00 H new ATOM 0 HD3 PRO A 19 30.744 -2.335 0.796 1.00 0.00 H new