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= -0.402 X(o=-0.4,f=-0.036) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -64:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 20 N ALA A 2 25.137 -5.519 2.827 1.00 0.00 N ATOM 21 CA ALA A 2 26.022 -4.442 3.271 1.00 0.00 C ATOM 22 C ALA A 2 26.219 -3.406 2.164 1.00 0.00 C ATOM 23 O ALA A 2 26.451 -2.228 2.443 1.00 0.00 O ATOM 24 CB ALA A 2 27.367 -5.000 3.720 1.00 0.00 C ATOM 0 HA ALA A 2 25.550 -3.949 4.121 1.00 0.00 H new ATOM 0 HB1 ALA A 2 28.010 -4.182 4.046 1.00 0.00 H new ATOM 0 HB2 ALA A 2 27.215 -5.694 4.547 1.00 0.00 H new ATOM 0 HB3 ALA A 2 27.840 -5.523 2.889 1.00 0.00 H new ATOM 30 N TYR A 3 26.112 -3.852 0.906 1.00 0.00 N ATOM 31 CA TYR A 3 26.265 -2.966 -0.246 1.00 0.00 C ATOM 32 C TYR A 3 25.202 -1.868 -0.239 1.00 0.00 C ATOM 33 O TYR A 3 25.478 -0.732 -0.630 1.00 0.00 O ATOM 34 CB TYR A 3 26.186 -3.768 -1.549 1.00 0.00 C ATOM 35 CG TYR A 3 26.707 -3.017 -2.755 1.00 0.00 C ATOM 36 CD1 TYR A 3 28.068 -2.954 -3.027 1.00 0.00 C ATOM 37 CD2 TYR A 3 25.835 -2.369 -3.622 1.00 0.00 C ATOM 38 CE1 TYR A 3 28.545 -2.265 -4.126 1.00 0.00 C ATOM 39 CE2 TYR A 3 26.304 -1.680 -4.723 1.00 0.00 C ATOM 40 CZ TYR A 3 27.659 -1.631 -4.970 1.00 0.00 C ATOM 41 OH TYR A 3 28.131 -0.945 -6.067 1.00 0.00 O ATOM 0 H TYR A 3 25.920 -4.824 0.664 1.00 0.00 H new ATOM 0 HA TYR A 3 27.245 -2.493 -0.180 1.00 0.00 H new ATOM 0 HB2 TYR A 3 26.754 -4.691 -1.433 1.00 0.00 H new ATOM 0 HB3 TYR A 3 25.149 -4.052 -1.729 1.00 0.00 H new ATOM 0 HD1 TYR A 3 28.765 -3.452 -2.369 1.00 0.00 H new ATOM 0 HD2 TYR A 3 24.773 -2.405 -3.431 1.00 0.00 H new ATOM 0 HE1 TYR A 3 29.606 -2.224 -4.322 1.00 0.00 H new ATOM 0 HE2 TYR A 3 25.613 -1.182 -5.387 1.00 0.00 H new ATOM 0 HH TYR A 3 27.378 -0.556 -6.559 1.00 0.00 H new ATOM 51 N ALA A 4 23.990 -2.207 0.217 1.00 0.00 N ATOM 52 CA ALA A 4 22.898 -1.237 0.285 1.00 0.00 C ATOM 53 C ALA A 4 23.295 -0.037 1.144 1.00 0.00 C ATOM 54 O ALA A 4 23.063 1.112 0.765 1.00 0.00 O ATOM 55 CB ALA A 4 21.637 -1.892 0.835 1.00 0.00 C ATOM 0 H ALA A 4 23.744 -3.142 0.542 1.00 0.00 H new ATOM 0 HA ALA A 4 22.692 -0.882 -0.725 1.00 0.00 H new ATOM 0 HB1 ALA A 4 20.834 -1.156 0.879 1.00 0.00 H new ATOM 0 HB2 ALA A 4 21.340 -2.714 0.184 1.00 0.00 H new ATOM 0 HB3 ALA A 4 21.833 -2.275 1.836 1.00 0.00 H new ATOM 61 N GLN A 5 23.910 -0.316 2.297 1.00 0.00 N ATOM 62 CA GLN A 5 24.359 0.735 3.209 1.00 0.00 C ATOM 63 C GLN A 5 25.638 1.395 2.691 1.00 0.00 C ATOM 64 O GLN A 5 25.855 2.590 2.902 1.00 0.00 O ATOM 65 CB GLN A 5 24.598 0.162 4.609 1.00 0.00 C ATOM 66 CG GLN A 5 23.335 -0.362 5.278 1.00 0.00 C ATOM 67 CD GLN A 5 23.551 -1.692 5.977 1.00 0.00 C ATOM 68 OE1 GLN A 5 23.657 -1.750 7.202 1.00 0.00 O ATOM 69 NE2 GLN A 5 23.619 -2.769 5.200 1.00 0.00 N ATOM 0 H GLN A 5 24.108 -1.263 2.620 1.00 0.00 H new ATOM 0 HA GLN A 5 23.576 1.491 3.264 1.00 0.00 H new ATOM 0 HB2 GLN A 5 25.326 -0.647 4.542 1.00 0.00 H new ATOM 0 HB3 GLN A 5 25.038 0.935 5.238 1.00 0.00 H new ATOM 0 HG2 GLN A 5 22.982 0.371 6.003 1.00 0.00 H new ATOM 0 HG3 GLN A 5 22.551 -0.473 4.529 1.00 0.00 H new ATOM 0 HE21 GLN A 5 23.526 -2.675 4.189 1.00 0.00 H new ATOM 0 HE22 GLN A 5 23.764 -3.689 5.615 1.00 0.00 H new ATOM 78 N TRP A 6 26.476 0.609 2.007 1.00 0.00 N ATOM 79 CA TRP A 6 27.733 1.108 1.447 1.00 0.00 C ATOM 80 C TRP A 6 27.477 2.286 0.505 1.00 0.00 C ATOM 81 O TRP A 6 28.179 3.297 0.561 1.00 0.00 O ATOM 82 CB TRP A 6 28.463 -0.022 0.707 1.00 0.00 C ATOM 83 CG TRP A 6 29.786 0.385 0.126 1.00 0.00 C ATOM 84 CD1 TRP A 6 30.947 0.623 0.805 1.00 0.00 C ATOM 85 CD2 TRP A 6 30.081 0.594 -1.259 1.00 0.00 C ATOM 86 NE1 TRP A 6 31.941 0.974 -0.076 1.00 0.00 N ATOM 87 CE2 TRP A 6 31.435 0.962 -1.347 1.00 0.00 C ATOM 88 CE3 TRP A 6 29.330 0.508 -2.433 1.00 0.00 C ATOM 89 CZ2 TRP A 6 32.052 1.244 -2.564 1.00 0.00 C ATOM 90 CZ3 TRP A 6 29.945 0.787 -3.639 1.00 0.00 C ATOM 91 CH2 TRP A 6 31.296 1.150 -3.693 1.00 0.00 C ATOM 0 H TRP A 6 26.304 -0.380 1.828 1.00 0.00 H new ATOM 0 HA TRP A 6 28.363 1.459 2.265 1.00 0.00 H new ATOM 0 HB2 TRP A 6 28.620 -0.852 1.396 1.00 0.00 H new ATOM 0 HB3 TRP A 6 27.823 -0.390 -0.095 1.00 0.00 H new ATOM 0 HD1 TRP A 6 31.066 0.547 1.876 1.00 0.00 H new ATOM 0 HE1 TRP A 6 32.902 1.206 0.177 1.00 0.00 H new ATOM 0 HE3 TRP A 6 28.287 0.229 -2.399 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 33.093 1.527 -2.610 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 29.374 0.724 -4.554 1.00 0.00 H new ATOM 0 HH2 TRP A 6 31.749 1.360 -4.651 1.00 0.00 H new ATOM 102 N LEU A 7 26.456 2.155 -0.347 1.00 0.00 N ATOM 103 CA LEU A 7 26.093 3.214 -1.288 1.00 0.00 C ATOM 104 C LEU A 7 25.564 4.438 -0.542 1.00 0.00 C ATOM 105 O LEU A 7 25.899 5.575 -0.882 1.00 0.00 O ATOM 106 CB LEU A 7 25.034 2.717 -2.278 1.00 0.00 C ATOM 107 CG LEU A 7 25.508 1.660 -3.285 1.00 0.00 C ATOM 108 CD1 LEU A 7 24.328 1.113 -4.074 1.00 0.00 C ATOM 109 CD2 LEU A 7 26.560 2.233 -4.229 1.00 0.00 C ATOM 0 H LEU A 7 25.867 1.324 -0.403 1.00 0.00 H new ATOM 0 HA LEU A 7 26.990 3.495 -1.840 1.00 0.00 H new ATOM 0 HB2 LEU A 7 24.199 2.304 -1.712 1.00 0.00 H new ATOM 0 HB3 LEU A 7 24.651 3.574 -2.832 1.00 0.00 H new ATOM 0 HG LEU A 7 25.966 0.843 -2.727 1.00 0.00 H new ATOM 0 HD11 LEU A 7 24.680 0.365 -4.784 1.00 0.00 H new ATOM 0 HD12 LEU A 7 23.613 0.656 -3.390 1.00 0.00 H new ATOM 0 HD13 LEU A 7 23.844 1.926 -4.615 1.00 0.00 H new ATOM 0 HD21 LEU A 7 26.877 1.462 -4.931 1.00 0.00 H new ATOM 0 HD22 LEU A 7 26.136 3.073 -4.779 1.00 0.00 H new ATOM 0 HD23 LEU A 7 27.419 2.574 -3.652 1.00 0.00 H new ATOM 121 N ALA A 8 24.739 4.195 0.483 1.00 0.00 N ATOM 122 CA ALA A 8 24.161 5.271 1.288 1.00 0.00 C ATOM 123 C ALA A 8 25.239 6.050 2.046 1.00 0.00 C ATOM 124 O ALA A 8 25.078 7.242 2.312 1.00 0.00 O ATOM 125 CB ALA A 8 23.133 4.711 2.258 1.00 0.00 C ATOM 0 H ALA A 8 24.457 3.259 0.773 1.00 0.00 H new ATOM 0 HA ALA A 8 23.667 5.965 0.608 1.00 0.00 H new ATOM 0 HB1 ALA A 8 22.711 5.523 2.850 1.00 0.00 H new ATOM 0 HB2 ALA A 8 22.337 4.218 1.700 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.612 3.990 2.920 1.00 0.00 H new ATOM 131 N ASP A 9 26.340 5.371 2.386 1.00 0.00 N ATOM 132 CA ASP A 9 27.446 6.003 3.108 1.00 0.00 C ATOM 133 C ASP A 9 28.315 6.867 2.182 1.00 0.00 C ATOM 134 O ASP A 9 29.251 7.523 2.643 1.00 0.00 O ATOM 135 CB ASP A 9 28.309 4.937 3.792 1.00 0.00 C ATOM 136 CG ASP A 9 28.973 5.451 5.055 1.00 0.00 C ATOM 137 OD1 ASP A 9 28.300 5.486 6.108 1.00 0.00 O ATOM 138 OD2 ASP A 9 30.165 5.819 4.992 1.00 0.00 O ATOM 0 H ASP A 9 26.487 4.385 2.172 1.00 0.00 H new ATOM 0 HA ASP A 9 27.012 6.659 3.863 1.00 0.00 H new ATOM 0 HB2 ASP A 9 27.689 4.074 4.036 1.00 0.00 H new ATOM 0 HB3 ASP A 9 29.075 4.593 3.097 1.00 0.00 H new ATOM 143 N GLY A 10 28.000 6.875 0.880 1.00 0.00 N ATOM 144 CA GLY A 10 28.761 7.672 -0.071 1.00 0.00 C ATOM 145 C GLY A 10 29.505 6.845 -1.112 1.00 0.00 C ATOM 146 O GLY A 10 30.223 7.406 -1.942 1.00 0.00 O ATOM 0 H GLY A 10 27.232 6.343 0.472 1.00 0.00 H new ATOM 0 HA2 GLY A 10 28.083 8.356 -0.581 1.00 0.00 H new ATOM 0 HA3 GLY A 10 29.480 8.283 0.475 1.00 0.00 H new ATOM 150 N GLY A 11 29.341 5.515 -1.079 1.00 0.00 N ATOM 151 CA GLY A 11 30.017 4.657 -2.038 1.00 0.00 C ATOM 152 C GLY A 11 31.528 4.839 -2.016 1.00 0.00 C ATOM 153 O GLY A 11 32.113 4.980 -0.944 1.00 0.00 O ATOM 0 H GLY A 11 28.753 5.024 -0.406 1.00 0.00 H new ATOM 0 HA2 GLY A 11 29.776 3.616 -1.823 1.00 0.00 H new ATOM 0 HA3 GLY A 11 29.643 4.870 -3.039 1.00 0.00 H new ATOM 157 N PRO A 12 32.191 4.843 -3.191 1.00 0.00 N ATOM 158 CA PRO A 12 33.650 5.016 -3.281 1.00 0.00 C ATOM 159 C PRO A 12 34.157 6.234 -2.497 1.00 0.00 C ATOM 160 O PRO A 12 35.253 6.202 -1.935 1.00 0.00 O ATOM 161 CB PRO A 12 33.892 5.220 -4.782 1.00 0.00 C ATOM 162 CG PRO A 12 32.756 4.526 -5.446 1.00 0.00 C ATOM 163 CD PRO A 12 31.575 4.673 -4.526 1.00 0.00 C ATOM 0 HA PRO A 12 34.179 4.165 -2.853 1.00 0.00 H new ATOM 0 HB2 PRO A 12 33.914 6.279 -5.039 1.00 0.00 H new ATOM 0 HB3 PRO A 12 34.848 4.798 -5.090 1.00 0.00 H new ATOM 0 HG2 PRO A 12 32.547 4.967 -6.420 1.00 0.00 H new ATOM 0 HG3 PRO A 12 32.988 3.475 -5.615 1.00 0.00 H new ATOM 0 HD2 PRO A 12 30.961 5.532 -4.796 1.00 0.00 H new ATOM 0 HD3 PRO A 12 30.929 3.796 -4.560 1.00 0.00 H new ATOM 171 N SER A 13 33.356 7.303 -2.472 1.00 0.00 N ATOM 172 CA SER A 13 33.720 8.536 -1.766 1.00 0.00 C ATOM 173 C SER A 13 33.933 8.296 -0.270 1.00 0.00 C ATOM 174 O SER A 13 34.829 8.889 0.335 1.00 0.00 O ATOM 175 CB SER A 13 32.640 9.604 -1.967 1.00 0.00 C ATOM 176 OG SER A 13 32.321 9.761 -3.339 1.00 0.00 O ATOM 0 H SER A 13 32.448 7.340 -2.934 1.00 0.00 H new ATOM 0 HA SER A 13 34.662 8.884 -2.189 1.00 0.00 H new ATOM 0 HB2 SER A 13 31.744 9.327 -1.412 1.00 0.00 H new ATOM 0 HB3 SER A 13 32.985 10.555 -1.560 1.00 0.00 H new ATOM 0 HG SER A 13 31.628 10.447 -3.437 1.00 0.00 H new ATOM 182 N SER A 14 33.105 7.431 0.324 1.00 0.00 N ATOM 183 CA SER A 14 33.201 7.117 1.750 1.00 0.00 C ATOM 184 C SER A 14 34.597 6.614 2.131 1.00 0.00 C ATOM 185 O SER A 14 35.058 6.841 3.251 1.00 0.00 O ATOM 186 CB SER A 14 32.147 6.073 2.134 1.00 0.00 C ATOM 187 OG SER A 14 32.529 4.771 1.718 1.00 0.00 O ATOM 0 H SER A 14 32.359 6.935 -0.164 1.00 0.00 H new ATOM 0 HA SER A 14 33.018 8.039 2.301 1.00 0.00 H new ATOM 0 HB2 SER A 14 32.000 6.083 3.214 1.00 0.00 H new ATOM 0 HB3 SER A 14 31.191 6.335 1.680 1.00 0.00 H new ATOM 0 HG SER A 14 32.580 4.742 0.740 1.00 0.00 H new ATOM 193 N GLY A 15 35.258 5.924 1.199 1.00 0.00 N ATOM 194 CA GLY A 15 36.587 5.392 1.462 1.00 0.00 C ATOM 195 C GLY A 15 36.547 3.993 2.057 1.00 0.00 C ATOM 196 O GLY A 15 37.507 3.558 2.696 1.00 0.00 O ATOM 0 H GLY A 15 34.896 5.725 0.267 1.00 0.00 H new ATOM 0 HA2 GLY A 15 37.157 5.372 0.533 1.00 0.00 H new ATOM 0 HA3 GLY A 15 37.113 6.059 2.145 1.00 0.00 H new ATOM 200 N ARG A 16 35.433 3.287 1.844 1.00 0.00 N ATOM 201 CA ARG A 16 35.259 1.930 2.357 1.00 0.00 C ATOM 202 C ARG A 16 35.175 0.934 1.196 1.00 0.00 C ATOM 203 O ARG A 16 34.670 1.275 0.125 1.00 0.00 O ATOM 204 CB ARG A 16 33.989 1.862 3.217 1.00 0.00 C ATOM 205 CG ARG A 16 33.977 0.722 4.222 1.00 0.00 C ATOM 206 CD ARG A 16 33.226 1.103 5.491 1.00 0.00 C ATOM 207 NE ARG A 16 32.100 0.202 5.757 1.00 0.00 N ATOM 208 CZ ARG A 16 32.207 -0.957 6.418 1.00 0.00 C ATOM 209 NH1 ARG A 16 33.387 -1.374 6.871 1.00 0.00 N ATOM 210 NH2 ARG A 16 31.126 -1.701 6.622 1.00 0.00 N ATOM 0 H ARG A 16 34.634 3.638 1.316 1.00 0.00 H new ATOM 0 HA ARG A 16 36.118 1.666 2.975 1.00 0.00 H new ATOM 0 HB2 ARG A 16 33.876 2.805 3.752 1.00 0.00 H new ATOM 0 HB3 ARG A 16 33.124 1.762 2.561 1.00 0.00 H new ATOM 0 HG2 ARG A 16 33.512 -0.155 3.773 1.00 0.00 H new ATOM 0 HG3 ARG A 16 35.001 0.446 4.473 1.00 0.00 H new ATOM 0 HD2 ARG A 16 33.912 1.084 6.337 1.00 0.00 H new ATOM 0 HD3 ARG A 16 32.858 2.125 5.401 1.00 0.00 H new ATOM 0 HE ARG A 16 31.178 0.475 5.417 1.00 0.00 H new ATOM 0 HH11 ARG A 16 34.222 -0.809 6.716 1.00 0.00 H new ATOM 0 HH12 ARG A 16 33.457 -2.259 7.373 1.00 0.00 H new ATOM 0 HH21 ARG A 16 30.219 -1.389 6.275 1.00 0.00 H new ATOM 0 HH22 ARG A 16 31.203 -2.585 7.125 1.00 0.00 H new ATOM 224 N PRO A 17 35.670 -0.313 1.375 1.00 0.00 N ATOM 225 CA PRO A 17 35.629 -1.324 0.315 1.00 0.00 C ATOM 226 C PRO A 17 34.220 -1.881 0.100 1.00 0.00 C ATOM 227 O PRO A 17 33.494 -2.134 1.064 1.00 0.00 O ATOM 228 CB PRO A 17 36.572 -2.415 0.823 1.00 0.00 C ATOM 229 CG PRO A 17 36.545 -2.288 2.306 1.00 0.00 C ATOM 230 CD PRO A 17 36.301 -0.832 2.608 1.00 0.00 C ATOM 0 HA PRO A 17 35.921 -0.914 -0.652 1.00 0.00 H new ATOM 0 HB2 PRO A 17 36.240 -3.403 0.505 1.00 0.00 H new ATOM 0 HB3 PRO A 17 37.581 -2.278 0.433 1.00 0.00 H new ATOM 0 HG2 PRO A 17 35.759 -2.910 2.734 1.00 0.00 H new ATOM 0 HG3 PRO A 17 37.487 -2.621 2.741 1.00 0.00 H new ATOM 0 HD2 PRO A 17 35.650 -0.707 3.473 1.00 0.00 H new ATOM 0 HD3 PRO A 17 37.231 -0.309 2.831 1.00 0.00 H new ATOM 238 N PRO A 18 33.813 -2.075 -1.172 1.00 0.00 N ATOM 239 CA PRO A 18 32.481 -2.600 -1.507 1.00 0.00 C ATOM 240 C PRO A 18 32.271 -4.021 -0.982 1.00 0.00 C ATOM 241 O PRO A 18 32.936 -4.961 -1.425 1.00 0.00 O ATOM 242 CB PRO A 18 32.456 -2.582 -3.046 1.00 0.00 C ATOM 243 CG PRO A 18 33.889 -2.550 -3.456 1.00 0.00 C ATOM 244 CD PRO A 18 34.614 -1.796 -2.377 1.00 0.00 C ATOM 0 HA PRO A 18 31.686 -2.008 -1.054 1.00 0.00 H new ATOM 0 HB2 PRO A 18 31.952 -3.463 -3.443 1.00 0.00 H new ATOM 0 HB3 PRO A 18 31.919 -1.711 -3.422 1.00 0.00 H new ATOM 0 HG2 PRO A 18 34.287 -3.559 -3.561 1.00 0.00 H new ATOM 0 HG3 PRO A 18 34.007 -2.059 -4.422 1.00 0.00 H new ATOM 0 HD2 PRO A 18 35.642 -2.142 -2.266 1.00 0.00 H new ATOM 0 HD3 PRO A 18 34.658 -0.728 -2.592 1.00 0.00 H new ATOM 252 N PRO A 19 31.339 -4.195 -0.021 1.00 0.00 N ATOM 253 CA PRO A 19 31.036 -5.506 0.575 1.00 0.00 C ATOM 254 C PRO A 19 30.689 -6.565 -0.471 1.00 0.00 C ATOM 255 O PRO A 19 30.155 -6.249 -1.536 1.00 0.00 O ATOM 256 CB PRO A 19 29.816 -5.224 1.461 1.00 0.00 C ATOM 257 CG PRO A 19 29.895 -3.772 1.771 1.00 0.00 C ATOM 258 CD PRO A 19 30.512 -3.123 0.564 1.00 0.00 C ATOM 0 HA PRO A 19 31.895 -5.908 1.113 1.00 0.00 H new ATOM 0 HB2 PRO A 19 28.888 -5.468 0.944 1.00 0.00 H new ATOM 0 HB3 PRO A 19 29.841 -5.824 2.371 1.00 0.00 H new ATOM 0 HG2 PRO A 19 28.905 -3.362 1.971 1.00 0.00 H new ATOM 0 HG3 PRO A 19 30.500 -3.595 2.661 1.00 0.00 H new ATOM 0 HD2 PRO A 19 29.753 -2.775 -0.136 1.00 0.00 H new ATOM 0 HD3 PRO A 19 31.114 -2.257 0.838 1.00 0.00 H new