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 -61:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 20 N ALA A 2 24.468 -5.572 2.251 1.00 0.00 N ATOM 21 CA ALA A 2 25.674 -4.828 2.625 1.00 0.00 C ATOM 22 C ALA A 2 25.987 -3.716 1.619 1.00 0.00 C ATOM 23 O ALA A 2 26.423 -2.629 2.005 1.00 0.00 O ATOM 24 CB ALA A 2 26.866 -5.770 2.755 1.00 0.00 C ATOM 0 HA ALA A 2 25.483 -4.361 3.591 1.00 0.00 H new ATOM 0 HB1 ALA A 2 27.752 -5.199 3.033 1.00 0.00 H new ATOM 0 HB2 ALA A 2 26.659 -6.515 3.523 1.00 0.00 H new ATOM 0 HB3 ALA A 2 27.041 -6.270 1.802 1.00 0.00 H new ATOM 30 N TYR A 3 25.755 -3.994 0.332 1.00 0.00 N ATOM 31 CA TYR A 3 26.006 -3.018 -0.729 1.00 0.00 C ATOM 32 C TYR A 3 25.108 -1.788 -0.575 1.00 0.00 C ATOM 33 O TYR A 3 25.545 -0.662 -0.820 1.00 0.00 O ATOM 34 CB TYR A 3 25.785 -3.657 -2.104 1.00 0.00 C ATOM 35 CG TYR A 3 26.419 -2.890 -3.242 1.00 0.00 C ATOM 36 CD1 TYR A 3 27.792 -2.927 -3.452 1.00 0.00 C ATOM 37 CD2 TYR A 3 25.643 -2.129 -4.109 1.00 0.00 C ATOM 38 CE1 TYR A 3 28.373 -2.229 -4.492 1.00 0.00 C ATOM 39 CE2 TYR A 3 26.218 -1.429 -5.151 1.00 0.00 C ATOM 40 CZ TYR A 3 27.582 -1.482 -5.339 1.00 0.00 C ATOM 41 OH TYR A 3 28.159 -0.785 -6.377 1.00 0.00 O ATOM 0 H TYR A 3 25.393 -4.889 0.001 1.00 0.00 H new ATOM 0 HA TYR A 3 27.044 -2.695 -0.647 1.00 0.00 H new ATOM 0 HB2 TYR A 3 26.187 -4.670 -2.092 1.00 0.00 H new ATOM 0 HB3 TYR A 3 24.714 -3.741 -2.287 1.00 0.00 H new ATOM 0 HD1 TYR A 3 28.415 -3.511 -2.791 1.00 0.00 H new ATOM 0 HD2 TYR A 3 24.574 -2.085 -3.965 1.00 0.00 H new ATOM 0 HE1 TYR A 3 29.442 -2.268 -4.641 1.00 0.00 H new ATOM 0 HE2 TYR A 3 25.601 -0.842 -5.816 1.00 0.00 H new ATOM 0 HH TYR A 3 27.464 -0.311 -6.879 1.00 0.00 H new ATOM 51 N ALA A 4 23.855 -2.008 -0.164 1.00 0.00 N ATOM 52 CA ALA A 4 22.902 -0.915 0.028 1.00 0.00 C ATOM 53 C ALA A 4 23.429 0.097 1.045 1.00 0.00 C ATOM 54 O ALA A 4 23.430 1.302 0.787 1.00 0.00 O ATOM 55 CB ALA A 4 21.550 -1.458 0.470 1.00 0.00 C ATOM 0 H ALA A 4 23.479 -2.934 0.042 1.00 0.00 H new ATOM 0 HA ALA A 4 22.777 -0.404 -0.926 1.00 0.00 H new ATOM 0 HB1 ALA A 4 20.853 -0.631 0.608 1.00 0.00 H new ATOM 0 HB2 ALA A 4 21.163 -2.135 -0.292 1.00 0.00 H new ATOM 0 HB3 ALA A 4 21.664 -1.997 1.410 1.00 0.00 H new ATOM 61 N GLN A 5 23.889 -0.403 2.196 1.00 0.00 N ATOM 62 CA GLN A 5 24.433 0.457 3.248 1.00 0.00 C ATOM 63 C GLN A 5 25.718 1.139 2.778 1.00 0.00 C ATOM 64 O GLN A 5 25.972 2.299 3.109 1.00 0.00 O ATOM 65 CB GLN A 5 24.708 -0.356 4.516 1.00 0.00 C ATOM 66 CG GLN A 5 23.449 -0.755 5.270 1.00 0.00 C ATOM 67 CD GLN A 5 23.191 -2.250 5.229 1.00 0.00 C ATOM 68 OE1 GLN A 5 22.275 -2.714 4.551 1.00 0.00 O ATOM 69 NE2 GLN A 5 23.998 -3.016 5.959 1.00 0.00 N ATOM 0 H GLN A 5 23.895 -1.398 2.421 1.00 0.00 H new ATOM 0 HA GLN A 5 23.693 1.225 3.474 1.00 0.00 H new ATOM 0 HB2 GLN A 5 25.261 -1.256 4.247 1.00 0.00 H new ATOM 0 HB3 GLN A 5 25.349 0.226 5.178 1.00 0.00 H new ATOM 0 HG2 GLN A 5 23.535 -0.434 6.308 1.00 0.00 H new ATOM 0 HG3 GLN A 5 22.594 -0.231 4.844 1.00 0.00 H new ATOM 0 HE21 GLN A 5 24.746 -2.591 6.507 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.869 -4.028 5.970 1.00 0.00 H new ATOM 78 N TRP A 6 26.518 0.408 1.998 1.00 0.00 N ATOM 79 CA TRP A 6 27.775 0.929 1.464 1.00 0.00 C ATOM 80 C TRP A 6 27.527 2.169 0.605 1.00 0.00 C ATOM 81 O TRP A 6 28.197 3.191 0.771 1.00 0.00 O ATOM 82 CB TRP A 6 28.482 -0.156 0.643 1.00 0.00 C ATOM 83 CG TRP A 6 29.803 0.274 0.080 1.00 0.00 C ATOM 84 CD1 TRP A 6 30.941 0.549 0.778 1.00 0.00 C ATOM 85 CD2 TRP A 6 30.120 0.473 -1.303 1.00 0.00 C ATOM 86 NE1 TRP A 6 31.945 0.914 -0.084 1.00 0.00 N ATOM 87 CE2 TRP A 6 31.467 0.875 -1.366 1.00 0.00 C ATOM 88 CE3 TRP A 6 29.396 0.353 -2.491 1.00 0.00 C ATOM 89 CZ2 TRP A 6 32.102 1.157 -2.574 1.00 0.00 C ATOM 90 CZ3 TRP A 6 30.030 0.632 -3.686 1.00 0.00 C ATOM 91 CH2 TRP A 6 31.371 1.030 -3.718 1.00 0.00 C ATOM 0 H TRP A 6 26.314 -0.552 1.722 1.00 0.00 H new ATOM 0 HA TRP A 6 28.414 1.217 2.298 1.00 0.00 H new ATOM 0 HB2 TRP A 6 28.634 -1.033 1.272 1.00 0.00 H new ATOM 0 HB3 TRP A 6 27.831 -0.461 -0.176 1.00 0.00 H new ATOM 0 HD1 TRP A 6 31.038 0.489 1.852 1.00 0.00 H new ATOM 0 HE1 TRP A 6 32.894 1.172 0.187 1.00 0.00 H new ATOM 0 HE3 TRP A 6 28.360 0.048 -2.476 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 33.137 1.465 -2.603 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 29.481 0.541 -4.612 1.00 0.00 H new ATOM 0 HH2 TRP A 6 31.837 1.241 -4.669 1.00 0.00 H new ATOM 102 N LEU A 7 26.550 2.077 -0.300 1.00 0.00 N ATOM 103 CA LEU A 7 26.200 3.195 -1.174 1.00 0.00 C ATOM 104 C LEU A 7 25.646 4.366 -0.360 1.00 0.00 C ATOM 105 O LEU A 7 25.911 5.528 -0.674 1.00 0.00 O ATOM 106 CB LEU A 7 25.168 2.759 -2.219 1.00 0.00 C ATOM 107 CG LEU A 7 25.662 1.738 -3.251 1.00 0.00 C ATOM 108 CD1 LEU A 7 24.507 1.268 -4.123 1.00 0.00 C ATOM 109 CD2 LEU A 7 26.776 2.326 -4.112 1.00 0.00 C ATOM 0 H LEU A 7 25.988 1.238 -0.445 1.00 0.00 H new ATOM 0 HA LEU A 7 27.107 3.519 -1.684 1.00 0.00 H new ATOM 0 HB2 LEU A 7 24.307 2.337 -1.700 1.00 0.00 H new ATOM 0 HB3 LEU A 7 24.818 3.645 -2.749 1.00 0.00 H new ATOM 0 HG LEU A 7 26.068 0.880 -2.714 1.00 0.00 H new ATOM 0 HD11 LEU A 7 24.872 0.544 -4.851 1.00 0.00 H new ATOM 0 HD12 LEU A 7 23.745 0.802 -3.498 1.00 0.00 H new ATOM 0 HD13 LEU A 7 24.075 2.121 -4.646 1.00 0.00 H new ATOM 0 HD21 LEU A 7 27.108 1.581 -4.835 1.00 0.00 H new ATOM 0 HD22 LEU A 7 26.403 3.204 -4.640 1.00 0.00 H new ATOM 0 HD23 LEU A 7 27.614 2.614 -3.477 1.00 0.00 H new ATOM 121 N ALA A 8 24.881 4.049 0.689 1.00 0.00 N ATOM 122 CA ALA A 8 24.293 5.070 1.556 1.00 0.00 C ATOM 123 C ALA A 8 25.370 5.879 2.283 1.00 0.00 C ATOM 124 O ALA A 8 25.156 7.047 2.615 1.00 0.00 O ATOM 125 CB ALA A 8 23.346 4.431 2.557 1.00 0.00 C ATOM 0 H ALA A 8 24.655 3.091 0.957 1.00 0.00 H new ATOM 0 HA ALA A 8 23.731 5.758 0.925 1.00 0.00 H new ATOM 0 HB1 ALA A 8 22.916 5.203 3.195 1.00 0.00 H new ATOM 0 HB2 ALA A 8 22.548 3.915 2.024 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.894 3.716 3.171 1.00 0.00 H new ATOM 131 N ASP A 9 26.528 5.255 2.523 1.00 0.00 N ATOM 132 CA ASP A 9 27.639 5.921 3.204 1.00 0.00 C ATOM 133 C ASP A 9 28.427 6.835 2.253 1.00 0.00 C ATOM 134 O ASP A 9 29.400 7.470 2.666 1.00 0.00 O ATOM 135 CB ASP A 9 28.578 4.881 3.823 1.00 0.00 C ATOM 136 CG ASP A 9 29.268 5.396 5.072 1.00 0.00 C ATOM 137 OD1 ASP A 9 28.640 5.371 6.151 1.00 0.00 O ATOM 138 OD2 ASP A 9 30.437 5.826 4.970 1.00 0.00 O ATOM 0 H ASP A 9 26.719 4.289 2.255 1.00 0.00 H new ATOM 0 HA ASP A 9 27.215 6.545 3.991 1.00 0.00 H new ATOM 0 HB2 ASP A 9 28.010 3.983 4.069 1.00 0.00 H new ATOM 0 HB3 ASP A 9 29.330 4.592 3.089 1.00 0.00 H new ATOM 143 N GLY A 10 28.004 6.903 0.985 1.00 0.00 N ATOM 144 CA GLY A 10 28.683 7.745 0.012 1.00 0.00 C ATOM 145 C GLY A 10 29.407 6.957 -1.072 1.00 0.00 C ATOM 146 O GLY A 10 30.094 7.549 -1.905 1.00 0.00 O ATOM 0 H GLY A 10 27.203 6.389 0.618 1.00 0.00 H new ATOM 0 HA2 GLY A 10 27.954 8.406 -0.456 1.00 0.00 H new ATOM 0 HA3 GLY A 10 29.402 8.379 0.531 1.00 0.00 H new ATOM 150 N GLY A 11 29.258 5.626 -1.068 1.00 0.00 N ATOM 151 CA GLY A 11 29.915 4.800 -2.067 1.00 0.00 C ATOM 152 C GLY A 11 31.428 4.936 -2.030 1.00 0.00 C ATOM 153 O GLY A 11 32.009 5.062 -0.952 1.00 0.00 O ATOM 0 H GLY A 11 28.695 5.112 -0.391 1.00 0.00 H new ATOM 0 HA2 GLY A 11 29.643 3.757 -1.907 1.00 0.00 H new ATOM 0 HA3 GLY A 11 29.553 5.076 -3.057 1.00 0.00 H new ATOM 157 N PRO A 12 32.100 4.913 -3.200 1.00 0.00 N ATOM 158 CA PRO A 12 33.566 5.038 -3.283 1.00 0.00 C ATOM 159 C PRO A 12 34.110 6.248 -2.516 1.00 0.00 C ATOM 160 O PRO A 12 35.211 6.193 -1.964 1.00 0.00 O ATOM 161 CB PRO A 12 33.822 5.209 -4.784 1.00 0.00 C ATOM 162 CG PRO A 12 32.667 4.541 -5.444 1.00 0.00 C ATOM 163 CD PRO A 12 31.487 4.755 -4.536 1.00 0.00 C ATOM 0 HA PRO A 12 34.064 4.177 -2.837 1.00 0.00 H new ATOM 0 HB2 PRO A 12 33.880 6.262 -5.058 1.00 0.00 H new ATOM 0 HB3 PRO A 12 34.766 4.751 -5.079 1.00 0.00 H new ATOM 0 HG2 PRO A 12 32.482 4.967 -6.430 1.00 0.00 H new ATOM 0 HG3 PRO A 12 32.861 3.478 -5.587 1.00 0.00 H new ATOM 0 HD2 PRO A 12 30.916 5.638 -4.822 1.00 0.00 H new ATOM 0 HD3 PRO A 12 30.801 3.909 -4.565 1.00 0.00 H new ATOM 171 N SER A 13 33.338 7.340 -2.494 1.00 0.00 N ATOM 172 CA SER A 13 33.744 8.567 -1.802 1.00 0.00 C ATOM 173 C SER A 13 34.004 8.323 -0.313 1.00 0.00 C ATOM 174 O SER A 13 34.908 8.926 0.267 1.00 0.00 O ATOM 175 CB SER A 13 32.676 9.650 -1.970 1.00 0.00 C ATOM 176 OG SER A 13 33.169 10.920 -1.577 1.00 0.00 O ATOM 0 H SER A 13 32.427 7.398 -2.949 1.00 0.00 H new ATOM 0 HA SER A 13 34.677 8.902 -2.255 1.00 0.00 H new ATOM 0 HB2 SER A 13 32.353 9.688 -3.010 1.00 0.00 H new ATOM 0 HB3 SER A 13 31.800 9.396 -1.373 1.00 0.00 H new ATOM 0 HG SER A 13 32.468 11.594 -1.696 1.00 0.00 H new ATOM 182 N SER A 14 33.205 7.444 0.301 1.00 0.00 N ATOM 183 CA SER A 14 33.346 7.127 1.721 1.00 0.00 C ATOM 184 C SER A 14 34.766 6.669 2.066 1.00 0.00 C ATOM 185 O SER A 14 35.261 6.943 3.162 1.00 0.00 O ATOM 186 CB SER A 14 32.339 6.045 2.123 1.00 0.00 C ATOM 187 OG SER A 14 32.718 4.772 1.626 1.00 0.00 O ATOM 0 H SER A 14 32.452 6.939 -0.167 1.00 0.00 H new ATOM 0 HA SER A 14 33.145 8.040 2.281 1.00 0.00 H new ATOM 0 HB2 SER A 14 32.261 6.004 3.209 1.00 0.00 H new ATOM 0 HB3 SER A 14 31.351 6.306 1.743 1.00 0.00 H new ATOM 0 HG SER A 14 32.743 4.797 0.647 1.00 0.00 H new ATOM 193 N GLY A 15 35.411 5.966 1.132 1.00 0.00 N ATOM 194 CA GLY A 15 36.761 5.476 1.364 1.00 0.00 C ATOM 195 C GLY A 15 36.781 4.047 1.885 1.00 0.00 C ATOM 196 O GLY A 15 37.755 3.626 2.512 1.00 0.00 O ATOM 0 H GLY A 15 35.021 5.728 0.220 1.00 0.00 H new ATOM 0 HA2 GLY A 15 37.328 5.528 0.434 1.00 0.00 H new ATOM 0 HA3 GLY A 15 37.262 6.127 2.080 1.00 0.00 H new ATOM 200 N ARG A 16 35.702 3.302 1.627 1.00 0.00 N ATOM 201 CA ARG A 16 35.593 1.913 2.070 1.00 0.00 C ATOM 202 C ARG A 16 35.340 0.992 0.871 1.00 0.00 C ATOM 203 O ARG A 16 34.642 1.377 -0.068 1.00 0.00 O ATOM 204 CB ARG A 16 34.458 1.784 3.102 1.00 0.00 C ATOM 205 CG ARG A 16 34.007 0.355 3.376 1.00 0.00 C ATOM 206 CD ARG A 16 34.206 -0.021 4.836 1.00 0.00 C ATOM 207 NE ARG A 16 33.171 -0.940 5.315 1.00 0.00 N ATOM 208 CZ ARG A 16 33.145 -1.464 6.544 1.00 0.00 C ATOM 209 NH1 ARG A 16 34.096 -1.167 7.426 1.00 0.00 N ATOM 210 NH2 ARG A 16 32.164 -2.289 6.891 1.00 0.00 N ATOM 0 H ARG A 16 34.890 3.641 1.111 1.00 0.00 H new ATOM 0 HA ARG A 16 36.530 1.613 2.539 1.00 0.00 H new ATOM 0 HB2 ARG A 16 34.785 2.234 4.040 1.00 0.00 H new ATOM 0 HB3 ARG A 16 33.601 2.361 2.754 1.00 0.00 H new ATOM 0 HG2 ARG A 16 32.955 0.247 3.111 1.00 0.00 H new ATOM 0 HG3 ARG A 16 34.567 -0.332 2.742 1.00 0.00 H new ATOM 0 HD2 ARG A 16 35.186 -0.482 4.961 1.00 0.00 H new ATOM 0 HD3 ARG A 16 34.199 0.882 5.447 1.00 0.00 H new ATOM 0 HE ARG A 16 32.423 -1.196 4.670 1.00 0.00 H new ATOM 0 HH11 ARG A 16 34.853 -0.535 7.166 1.00 0.00 H new ATOM 0 HH12 ARG A 16 34.068 -1.572 8.362 1.00 0.00 H new ATOM 0 HH21 ARG A 16 31.432 -2.522 6.220 1.00 0.00 H new ATOM 0 HH22 ARG A 16 32.143 -2.690 7.829 1.00 0.00 H new ATOM 224 N PRO A 17 35.900 -0.240 0.875 1.00 0.00 N ATOM 225 CA PRO A 17 35.707 -1.186 -0.231 1.00 0.00 C ATOM 226 C PRO A 17 34.294 -1.773 -0.258 1.00 0.00 C ATOM 227 O PRO A 17 33.678 -1.976 0.791 1.00 0.00 O ATOM 228 CB PRO A 17 36.737 -2.281 0.048 1.00 0.00 C ATOM 229 CG PRO A 17 36.957 -2.238 1.520 1.00 0.00 C ATOM 230 CD PRO A 17 36.757 -0.806 1.941 1.00 0.00 C ATOM 0 HA PRO A 17 35.832 -0.705 -1.201 1.00 0.00 H new ATOM 0 HB2 PRO A 17 36.370 -3.258 -0.268 1.00 0.00 H new ATOM 0 HB3 PRO A 17 37.664 -2.098 -0.495 1.00 0.00 H new ATOM 0 HG2 PRO A 17 36.257 -2.895 2.036 1.00 0.00 H new ATOM 0 HG3 PRO A 17 37.961 -2.580 1.772 1.00 0.00 H new ATOM 0 HD2 PRO A 17 36.277 -0.740 2.917 1.00 0.00 H new ATOM 0 HD3 PRO A 17 37.706 -0.275 2.015 1.00 0.00 H new ATOM 238 N PRO A 18 33.759 -2.052 -1.466 1.00 0.00 N ATOM 239 CA PRO A 18 32.412 -2.618 -1.627 1.00 0.00 C ATOM 240 C PRO A 18 32.289 -4.005 -0.987 1.00 0.00 C ATOM 241 O PRO A 18 33.039 -4.919 -1.333 1.00 0.00 O ATOM 242 CB PRO A 18 32.238 -2.714 -3.155 1.00 0.00 C ATOM 243 CG PRO A 18 33.624 -2.694 -3.702 1.00 0.00 C ATOM 244 CD PRO A 18 34.423 -1.839 -2.764 1.00 0.00 C ATOM 0 HA PRO A 18 31.653 -2.007 -1.139 1.00 0.00 H new ATOM 0 HB2 PRO A 18 31.716 -3.628 -3.436 1.00 0.00 H new ATOM 0 HB3 PRO A 18 31.650 -1.880 -3.539 1.00 0.00 H new ATOM 0 HG2 PRO A 18 34.036 -3.702 -3.759 1.00 0.00 H new ATOM 0 HG3 PRO A 18 33.639 -2.285 -4.712 1.00 0.00 H new ATOM 0 HD2 PRO A 18 35.470 -2.142 -2.735 1.00 0.00 H new ATOM 0 HD3 PRO A 18 34.403 -0.790 -3.059 1.00 0.00 H new ATOM 252 N PRO A 19 31.340 -4.181 -0.040 1.00 0.00 N ATOM 253 CA PRO A 19 31.129 -5.468 0.645 1.00 0.00 C ATOM 254 C PRO A 19 30.838 -6.612 -0.325 1.00 0.00 C ATOM 255 O PRO A 19 30.432 -6.383 -1.467 1.00 0.00 O ATOM 256 CB PRO A 19 29.904 -5.213 1.534 1.00 0.00 C ATOM 257 CG PRO A 19 29.856 -3.736 1.709 1.00 0.00 C ATOM 258 CD PRO A 19 30.404 -3.149 0.439 1.00 0.00 C ATOM 0 HA PRO A 19 32.020 -5.775 1.194 1.00 0.00 H new ATOM 0 HB2 PRO A 19 28.992 -5.585 1.066 1.00 0.00 H new ATOM 0 HB3 PRO A 19 30.000 -5.721 2.493 1.00 0.00 H new ATOM 0 HG2 PRO A 19 28.835 -3.397 1.886 1.00 0.00 H new ATOM 0 HG3 PRO A 19 30.449 -3.426 2.570 1.00 0.00 H new ATOM 0 HD2 PRO A 19 29.614 -2.955 -0.287 1.00 0.00 H new ATOM 0 HD3 PRO A 19 30.910 -2.201 0.621 1.00 0.00 H new