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 180:sc= 0 USER MOD Single : A 14 SER OG : rot -77:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 20 N ALA A 2 24.756 -5.330 2.828 1.00 0.00 N ATOM 21 CA ALA A 2 25.758 -4.322 3.187 1.00 0.00 C ATOM 22 C ALA A 2 25.984 -3.322 2.051 1.00 0.00 C ATOM 23 O ALA A 2 26.264 -2.148 2.301 1.00 0.00 O ATOM 24 CB ALA A 2 27.075 -4.987 3.570 1.00 0.00 C ATOM 0 HA ALA A 2 25.375 -3.773 4.047 1.00 0.00 H new ATOM 0 HB1 ALA A 2 27.806 -4.222 3.833 1.00 0.00 H new ATOM 0 HB2 ALA A 2 26.915 -5.645 4.424 1.00 0.00 H new ATOM 0 HB3 ALA A 2 27.447 -5.570 2.727 1.00 0.00 H new ATOM 30 N TYR A 3 25.859 -3.790 0.803 1.00 0.00 N ATOM 31 CA TYR A 3 26.048 -2.929 -0.367 1.00 0.00 C ATOM 32 C TYR A 3 25.056 -1.765 -0.365 1.00 0.00 C ATOM 33 O TYR A 3 25.416 -0.640 -0.718 1.00 0.00 O ATOM 34 CB TYR A 3 25.904 -3.737 -1.659 1.00 0.00 C ATOM 35 CG TYR A 3 26.366 -2.991 -2.891 1.00 0.00 C ATOM 36 CD1 TYR A 3 27.720 -2.808 -3.149 1.00 0.00 C ATOM 37 CD2 TYR A 3 25.450 -2.465 -3.794 1.00 0.00 C ATOM 38 CE1 TYR A 3 28.146 -2.123 -4.271 1.00 0.00 C ATOM 39 CE2 TYR A 3 25.869 -1.780 -4.918 1.00 0.00 C ATOM 40 CZ TYR A 3 27.217 -1.611 -5.152 1.00 0.00 C ATOM 41 OH TYR A 3 27.638 -0.927 -6.269 1.00 0.00 O ATOM 0 H TYR A 3 25.628 -4.758 0.579 1.00 0.00 H new ATOM 0 HA TYR A 3 27.057 -2.519 -0.316 1.00 0.00 H new ATOM 0 HB2 TYR A 3 26.476 -4.660 -1.567 1.00 0.00 H new ATOM 0 HB3 TYR A 3 24.859 -4.021 -1.786 1.00 0.00 H new ATOM 0 HD1 TYR A 3 28.451 -3.208 -2.461 1.00 0.00 H new ATOM 0 HD2 TYR A 3 24.393 -2.594 -3.614 1.00 0.00 H new ATOM 0 HE1 TYR A 3 29.201 -1.989 -4.457 1.00 0.00 H new ATOM 0 HE2 TYR A 3 25.144 -1.379 -5.610 1.00 0.00 H new ATOM 0 HH TYR A 3 26.859 -0.633 -6.786 1.00 0.00 H new ATOM 51 N ALA A 4 23.813 -2.036 0.042 1.00 0.00 N ATOM 52 CA ALA A 4 22.781 -1.002 0.100 1.00 0.00 C ATOM 53 C ALA A 4 23.217 0.144 1.013 1.00 0.00 C ATOM 54 O ALA A 4 23.092 1.317 0.654 1.00 0.00 O ATOM 55 CB ALA A 4 21.461 -1.592 0.577 1.00 0.00 C ATOM 0 H ALA A 4 23.499 -2.961 0.335 1.00 0.00 H new ATOM 0 HA ALA A 4 22.638 -0.604 -0.905 1.00 0.00 H new ATOM 0 HB1 ALA A 4 20.704 -0.808 0.614 1.00 0.00 H new ATOM 0 HB2 ALA A 4 21.141 -2.373 -0.113 1.00 0.00 H new ATOM 0 HB3 ALA A 4 21.591 -2.018 1.572 1.00 0.00 H new ATOM 61 N GLN A 5 23.747 -0.208 2.188 1.00 0.00 N ATOM 62 CA GLN A 5 24.223 0.785 3.150 1.00 0.00 C ATOM 63 C GLN A 5 25.514 1.440 2.656 1.00 0.00 C ATOM 64 O GLN A 5 25.746 2.626 2.891 1.00 0.00 O ATOM 65 CB GLN A 5 24.455 0.138 4.519 1.00 0.00 C ATOM 66 CG GLN A 5 23.176 -0.324 5.200 1.00 0.00 C ATOM 67 CD GLN A 5 23.064 0.170 6.631 1.00 0.00 C ATOM 68 OE1 GLN A 5 23.381 -0.555 7.575 1.00 0.00 O ATOM 69 NE2 GLN A 5 22.610 1.407 6.801 1.00 0.00 N ATOM 0 H GLN A 5 23.856 -1.175 2.494 1.00 0.00 H new ATOM 0 HA GLN A 5 23.457 1.554 3.250 1.00 0.00 H new ATOM 0 HB2 GLN A 5 25.122 -0.716 4.399 1.00 0.00 H new ATOM 0 HB3 GLN A 5 24.964 0.852 5.167 1.00 0.00 H new ATOM 0 HG2 GLN A 5 22.317 0.030 4.629 1.00 0.00 H new ATOM 0 HG3 GLN A 5 23.138 -1.413 5.192 1.00 0.00 H new ATOM 0 HE21 GLN A 5 22.359 1.974 5.991 1.00 0.00 H new ATOM 0 HE22 GLN A 5 22.513 1.790 7.741 1.00 0.00 H new ATOM 78 N TRP A 6 26.347 0.654 1.964 1.00 0.00 N ATOM 79 CA TRP A 6 27.612 1.148 1.423 1.00 0.00 C ATOM 80 C TRP A 6 27.373 2.325 0.476 1.00 0.00 C ATOM 81 O TRP A 6 28.063 3.343 0.555 1.00 0.00 O ATOM 82 CB TRP A 6 28.352 0.018 0.694 1.00 0.00 C ATOM 83 CG TRP A 6 29.691 0.425 0.157 1.00 0.00 C ATOM 84 CD1 TRP A 6 30.826 0.675 0.875 1.00 0.00 C ATOM 85 CD2 TRP A 6 30.034 0.631 -1.218 1.00 0.00 C ATOM 86 NE1 TRP A 6 31.847 1.030 0.030 1.00 0.00 N ATOM 87 CE2 TRP A 6 31.387 1.008 -1.259 1.00 0.00 C ATOM 88 CE3 TRP A 6 29.326 0.532 -2.417 1.00 0.00 C ATOM 89 CZ2 TRP A 6 32.045 1.289 -2.455 1.00 0.00 C ATOM 90 CZ3 TRP A 6 29.981 0.809 -3.602 1.00 0.00 C ATOM 91 CH2 TRP A 6 31.329 1.184 -3.610 1.00 0.00 C ATOM 0 H TRP A 6 26.164 -0.330 1.767 1.00 0.00 H new ATOM 0 HA TRP A 6 28.229 1.496 2.251 1.00 0.00 H new ATOM 0 HB2 TRP A 6 28.484 -0.819 1.379 1.00 0.00 H new ATOM 0 HB3 TRP A 6 27.733 -0.338 -0.129 1.00 0.00 H new ATOM 0 HD1 TRP A 6 30.908 0.604 1.950 1.00 0.00 H new ATOM 0 HE1 TRP A 6 32.796 1.271 0.316 1.00 0.00 H new ATOM 0 HE3 TRP A 6 28.285 0.244 -2.419 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 33.085 1.580 -2.466 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 29.444 0.735 -4.536 1.00 0.00 H new ATOM 0 HH2 TRP A 6 31.813 1.395 -4.552 1.00 0.00 H new ATOM 102 N LEU A 7 26.380 2.184 -0.407 1.00 0.00 N ATOM 103 CA LEU A 7 26.036 3.241 -1.359 1.00 0.00 C ATOM 104 C LEU A 7 25.472 4.460 -0.627 1.00 0.00 C ATOM 105 O LEU A 7 25.787 5.600 -0.975 1.00 0.00 O ATOM 106 CB LEU A 7 25.011 2.734 -2.380 1.00 0.00 C ATOM 107 CG LEU A 7 25.522 1.675 -3.364 1.00 0.00 C ATOM 108 CD1 LEU A 7 24.371 1.117 -4.186 1.00 0.00 C ATOM 109 CD2 LEU A 7 26.600 2.250 -4.278 1.00 0.00 C ATOM 0 H LEU A 7 25.801 1.348 -0.481 1.00 0.00 H new ATOM 0 HA LEU A 7 26.946 3.531 -1.884 1.00 0.00 H new ATOM 0 HB2 LEU A 7 24.160 2.320 -1.839 1.00 0.00 H new ATOM 0 HB3 LEU A 7 24.642 3.586 -2.951 1.00 0.00 H new ATOM 0 HG LEU A 7 25.966 0.864 -2.787 1.00 0.00 H new ATOM 0 HD11 LEU A 7 24.750 0.366 -4.880 1.00 0.00 H new ATOM 0 HD12 LEU A 7 23.638 0.660 -3.522 1.00 0.00 H new ATOM 0 HD13 LEU A 7 23.899 1.924 -4.747 1.00 0.00 H new ATOM 0 HD21 LEU A 7 26.944 1.477 -4.965 1.00 0.00 H new ATOM 0 HD22 LEU A 7 26.188 3.084 -4.846 1.00 0.00 H new ATOM 0 HD23 LEU A 7 27.439 2.600 -3.676 1.00 0.00 H new ATOM 121 N ALA A 8 24.642 4.208 0.389 1.00 0.00 N ATOM 122 CA ALA A 8 24.036 5.277 1.180 1.00 0.00 C ATOM 123 C ALA A 8 25.089 6.087 1.942 1.00 0.00 C ATOM 124 O ALA A 8 24.865 7.255 2.265 1.00 0.00 O ATOM 125 CB ALA A 8 23.012 4.704 2.147 1.00 0.00 C ATOM 0 H ALA A 8 24.375 3.268 0.682 1.00 0.00 H new ATOM 0 HA ALA A 8 23.535 5.954 0.488 1.00 0.00 H new ATOM 0 HB1 ALA A 8 22.569 5.512 2.729 1.00 0.00 H new ATOM 0 HB2 ALA A 8 22.231 4.190 1.587 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.501 3.999 2.819 1.00 0.00 H new ATOM 131 N ASP A 9 26.239 5.464 2.224 1.00 0.00 N ATOM 132 CA ASP A 9 27.323 6.133 2.943 1.00 0.00 C ATOM 133 C ASP A 9 28.230 6.933 1.995 1.00 0.00 C ATOM 134 O ASP A 9 29.306 7.383 2.396 1.00 0.00 O ATOM 135 CB ASP A 9 28.153 5.100 3.716 1.00 0.00 C ATOM 136 CG ASP A 9 28.775 5.680 4.973 1.00 0.00 C ATOM 137 OD1 ASP A 9 28.045 5.854 5.971 1.00 0.00 O ATOM 138 OD2 ASP A 9 29.992 5.960 4.959 1.00 0.00 O ATOM 0 H ASP A 9 26.440 4.498 1.964 1.00 0.00 H new ATOM 0 HA ASP A 9 26.872 6.838 3.642 1.00 0.00 H new ATOM 0 HB2 ASP A 9 27.518 4.256 3.985 1.00 0.00 H new ATOM 0 HB3 ASP A 9 28.941 4.714 3.069 1.00 0.00 H new ATOM 143 N GLY A 10 27.792 7.115 0.743 1.00 0.00 N ATOM 144 CA GLY A 10 28.579 7.864 -0.224 1.00 0.00 C ATOM 145 C GLY A 10 29.352 6.979 -1.193 1.00 0.00 C ATOM 146 O GLY A 10 30.117 7.488 -2.014 1.00 0.00 O ATOM 0 H GLY A 10 26.907 6.756 0.386 1.00 0.00 H new ATOM 0 HA2 GLY A 10 27.917 8.518 -0.791 1.00 0.00 H new ATOM 0 HA3 GLY A 10 29.281 8.505 0.309 1.00 0.00 H new ATOM 150 N GLY A 11 29.158 5.656 -1.104 1.00 0.00 N ATOM 151 CA GLY A 11 29.858 4.740 -1.991 1.00 0.00 C ATOM 152 C GLY A 11 31.370 4.870 -1.883 1.00 0.00 C ATOM 153 O GLY A 11 31.900 4.963 -0.776 1.00 0.00 O ATOM 0 H GLY A 11 28.531 5.209 -0.435 1.00 0.00 H new ATOM 0 HA2 GLY A 11 29.566 3.716 -1.756 1.00 0.00 H new ATOM 0 HA3 GLY A 11 29.552 4.930 -3.020 1.00 0.00 H new ATOM 157 N PRO A 12 32.099 4.880 -3.021 1.00 0.00 N ATOM 158 CA PRO A 12 33.567 5.007 -3.027 1.00 0.00 C ATOM 159 C PRO A 12 34.070 6.182 -2.180 1.00 0.00 C ATOM 160 O PRO A 12 35.138 6.100 -1.573 1.00 0.00 O ATOM 161 CB PRO A 12 33.897 5.249 -4.505 1.00 0.00 C ATOM 162 CG PRO A 12 32.777 4.621 -5.255 1.00 0.00 C ATOM 163 CD PRO A 12 31.553 4.768 -4.391 1.00 0.00 C ATOM 0 HA PRO A 12 34.044 4.125 -2.598 1.00 0.00 H new ATOM 0 HB2 PRO A 12 33.971 6.314 -4.724 1.00 0.00 H new ATOM 0 HB3 PRO A 12 34.853 4.801 -4.775 1.00 0.00 H new ATOM 0 HG2 PRO A 12 32.633 5.109 -6.219 1.00 0.00 H new ATOM 0 HG3 PRO A 12 32.986 3.571 -5.458 1.00 0.00 H new ATOM 0 HD2 PRO A 12 30.974 5.650 -4.664 1.00 0.00 H new ATOM 0 HD3 PRO A 12 30.889 3.909 -4.488 1.00 0.00 H new ATOM 171 N SER A 13 33.297 7.274 -2.156 1.00 0.00 N ATOM 172 CA SER A 13 33.663 8.472 -1.393 1.00 0.00 C ATOM 173 C SER A 13 33.889 8.159 0.089 1.00 0.00 C ATOM 174 O SER A 13 34.763 8.751 0.724 1.00 0.00 O ATOM 175 CB SER A 13 32.578 9.544 -1.534 1.00 0.00 C ATOM 176 OG SER A 13 32.321 9.838 -2.896 1.00 0.00 O ATOM 0 H SER A 13 32.412 7.352 -2.658 1.00 0.00 H new ATOM 0 HA SER A 13 34.601 8.844 -1.805 1.00 0.00 H new ATOM 0 HB2 SER A 13 31.661 9.202 -1.054 1.00 0.00 H new ATOM 0 HB3 SER A 13 32.890 10.451 -1.016 1.00 0.00 H new ATOM 0 HG SER A 13 31.624 10.524 -2.957 1.00 0.00 H new ATOM 182 N SER A 14 33.096 7.231 0.633 1.00 0.00 N ATOM 183 CA SER A 14 33.205 6.842 2.040 1.00 0.00 C ATOM 184 C SER A 14 34.617 6.363 2.395 1.00 0.00 C ATOM 185 O SER A 14 35.050 6.496 3.541 1.00 0.00 O ATOM 186 CB SER A 14 32.188 5.743 2.361 1.00 0.00 C ATOM 187 OG SER A 14 32.592 4.491 1.829 1.00 0.00 O ATOM 0 H SER A 14 32.370 6.734 0.117 1.00 0.00 H new ATOM 0 HA SER A 14 32.994 7.726 2.641 1.00 0.00 H new ATOM 0 HB2 SER A 14 32.069 5.660 3.441 1.00 0.00 H new ATOM 0 HB3 SER A 14 31.215 6.016 1.954 1.00 0.00 H new ATOM 0 HG SER A 14 32.413 4.472 0.866 1.00 0.00 H new ATOM 193 N GLY A 15 35.324 5.793 1.414 1.00 0.00 N ATOM 194 CA GLY A 15 36.668 5.291 1.654 1.00 0.00 C ATOM 195 C GLY A 15 36.668 3.850 2.141 1.00 0.00 C ATOM 196 O GLY A 15 37.628 3.402 2.772 1.00 0.00 O ATOM 0 H GLY A 15 34.987 5.671 0.459 1.00 0.00 H new ATOM 0 HA2 GLY A 15 37.249 5.361 0.735 1.00 0.00 H new ATOM 0 HA3 GLY A 15 37.162 5.922 2.393 1.00 0.00 H new ATOM 200 N ARG A 16 35.584 3.128 1.849 1.00 0.00 N ATOM 201 CA ARG A 16 35.442 1.735 2.255 1.00 0.00 C ATOM 202 C ARG A 16 35.210 0.851 1.024 1.00 0.00 C ATOM 203 O ARG A 16 34.548 1.277 0.076 1.00 0.00 O ATOM 204 CB ARG A 16 34.264 1.613 3.232 1.00 0.00 C ATOM 205 CG ARG A 16 34.183 0.280 3.958 1.00 0.00 C ATOM 206 CD ARG A 16 33.651 0.445 5.374 1.00 0.00 C ATOM 207 NE ARG A 16 32.267 0.931 5.395 1.00 0.00 N ATOM 208 CZ ARG A 16 31.191 0.139 5.442 1.00 0.00 C ATOM 209 NH1 ARG A 16 31.322 -1.186 5.459 1.00 0.00 N ATOM 210 NH2 ARG A 16 29.976 0.677 5.468 1.00 0.00 N ATOM 0 H ARG A 16 34.787 3.493 1.328 1.00 0.00 H new ATOM 0 HA ARG A 16 36.355 1.402 2.750 1.00 0.00 H new ATOM 0 HB2 ARG A 16 34.337 2.411 3.971 1.00 0.00 H new ATOM 0 HB3 ARG A 16 33.335 1.771 2.683 1.00 0.00 H new ATOM 0 HG2 ARG A 16 33.536 -0.399 3.402 1.00 0.00 H new ATOM 0 HG3 ARG A 16 35.172 -0.178 3.991 1.00 0.00 H new ATOM 0 HD2 ARG A 16 33.706 -0.511 5.894 1.00 0.00 H new ATOM 0 HD3 ARG A 16 34.287 1.142 5.920 1.00 0.00 H new ATOM 0 HE ARG A 16 32.116 1.939 5.372 1.00 0.00 H new ATOM 0 HH11 ARG A 16 32.251 -1.607 5.436 1.00 0.00 H new ATOM 0 HH12 ARG A 16 30.494 -1.780 5.495 1.00 0.00 H new ATOM 0 HH21 ARG A 16 29.867 1.691 5.452 1.00 0.00 H new ATOM 0 HH22 ARG A 16 29.153 0.076 5.504 1.00 0.00 H new ATOM 224 N PRO A 17 35.745 -0.391 1.002 1.00 0.00 N ATOM 225 CA PRO A 17 35.563 -1.288 -0.142 1.00 0.00 C ATOM 226 C PRO A 17 34.142 -1.848 -0.208 1.00 0.00 C ATOM 227 O PRO A 17 33.551 -2.181 0.822 1.00 0.00 O ATOM 228 CB PRO A 17 36.578 -2.404 0.105 1.00 0.00 C ATOM 229 CG PRO A 17 36.791 -2.421 1.578 1.00 0.00 C ATOM 230 CD PRO A 17 36.560 -1.014 2.069 1.00 0.00 C ATOM 0 HA PRO A 17 35.712 -0.776 -1.093 1.00 0.00 H new ATOM 0 HB2 PRO A 17 36.202 -3.364 -0.249 1.00 0.00 H new ATOM 0 HB3 PRO A 17 37.511 -2.212 -0.425 1.00 0.00 H new ATOM 0 HG2 PRO A 17 36.103 -3.116 2.060 1.00 0.00 H new ATOM 0 HG3 PRO A 17 37.801 -2.753 1.819 1.00 0.00 H new ATOM 0 HD2 PRO A 17 36.038 -1.006 3.026 1.00 0.00 H new ATOM 0 HD3 PRO A 17 37.501 -0.483 2.214 1.00 0.00 H new ATOM 238 N PRO A 18 33.568 -1.949 -1.423 1.00 0.00 N ATOM 239 CA PRO A 18 32.206 -2.462 -1.618 1.00 0.00 C ATOM 240 C PRO A 18 32.063 -3.918 -1.170 1.00 0.00 C ATOM 241 O PRO A 18 32.754 -4.802 -1.682 1.00 0.00 O ATOM 242 CB PRO A 18 31.980 -2.339 -3.135 1.00 0.00 C ATOM 243 CG PRO A 18 33.346 -2.260 -3.723 1.00 0.00 C ATOM 244 CD PRO A 18 34.197 -1.566 -2.700 1.00 0.00 C ATOM 0 HA PRO A 18 31.478 -1.909 -1.025 1.00 0.00 H new ATOM 0 HB2 PRO A 18 31.432 -3.198 -3.523 1.00 0.00 H new ATOM 0 HB3 PRO A 18 31.395 -1.452 -3.376 1.00 0.00 H new ATOM 0 HG2 PRO A 18 33.734 -3.254 -3.944 1.00 0.00 H new ATOM 0 HG3 PRO A 18 33.335 -1.707 -4.662 1.00 0.00 H new ATOM 0 HD2 PRO A 18 35.236 -1.893 -2.751 1.00 0.00 H new ATOM 0 HD3 PRO A 18 34.196 -0.485 -2.841 1.00 0.00 H new ATOM 252 N PRO A 19 31.162 -4.184 -0.200 1.00 0.00 N ATOM 253 CA PRO A 19 30.923 -5.536 0.325 1.00 0.00 C ATOM 254 C PRO A 19 30.735 -6.575 -0.782 1.00 0.00 C ATOM 255 O PRO A 19 30.123 -6.290 -1.815 1.00 0.00 O ATOM 256 CB PRO A 19 29.627 -5.376 1.127 1.00 0.00 C ATOM 257 CG PRO A 19 29.630 -3.953 1.564 1.00 0.00 C ATOM 258 CD PRO A 19 30.306 -3.179 0.465 1.00 0.00 C ATOM 0 HA PRO A 19 31.769 -5.898 0.910 1.00 0.00 H new ATOM 0 HB2 PRO A 19 28.753 -5.602 0.517 1.00 0.00 H new ATOM 0 HB3 PRO A 19 29.603 -6.053 1.981 1.00 0.00 H new ATOM 0 HG2 PRO A 19 28.614 -3.593 1.726 1.00 0.00 H new ATOM 0 HG3 PRO A 19 30.163 -3.836 2.507 1.00 0.00 H new ATOM 0 HD2 PRO A 19 29.581 -2.751 -0.227 1.00 0.00 H new ATOM 0 HD3 PRO A 19 30.895 -2.352 0.862 1.00 0.00 H new