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 -81:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 20 N ALA A 2 24.817 -5.410 2.472 1.00 0.00 N ATOM 21 CA ALA A 2 26.111 -4.763 2.703 1.00 0.00 C ATOM 22 C ALA A 2 26.394 -3.685 1.654 1.00 0.00 C ATOM 23 O ALA A 2 26.922 -2.620 1.979 1.00 0.00 O ATOM 24 CB ALA A 2 27.234 -5.794 2.722 1.00 0.00 C ATOM 0 HA ALA A 2 26.066 -4.278 3.678 1.00 0.00 H new ATOM 0 HB1 ALA A 2 28.186 -5.292 2.895 1.00 0.00 H new ATOM 0 HB2 ALA A 2 27.053 -6.514 3.520 1.00 0.00 H new ATOM 0 HB3 ALA A 2 27.267 -6.314 1.765 1.00 0.00 H new ATOM 30 N TYR A 3 26.028 -3.962 0.398 1.00 0.00 N ATOM 31 CA TYR A 3 26.233 -3.010 -0.694 1.00 0.00 C ATOM 32 C TYR A 3 25.280 -1.821 -0.567 1.00 0.00 C ATOM 33 O TYR A 3 25.660 -0.684 -0.849 1.00 0.00 O ATOM 34 CB TYR A 3 26.035 -3.700 -2.047 1.00 0.00 C ATOM 35 CG TYR A 3 26.625 -2.936 -3.214 1.00 0.00 C ATOM 36 CD1 TYR A 3 27.992 -2.947 -3.459 1.00 0.00 C ATOM 37 CD2 TYR A 3 25.811 -2.205 -4.070 1.00 0.00 C ATOM 38 CE1 TYR A 3 28.531 -2.252 -4.525 1.00 0.00 C ATOM 39 CE2 TYR A 3 26.343 -1.508 -5.138 1.00 0.00 C ATOM 40 CZ TYR A 3 27.703 -1.535 -5.362 1.00 0.00 C ATOM 41 OH TYR A 3 28.236 -0.842 -6.424 1.00 0.00 O ATOM 0 H TYR A 3 25.589 -4.838 0.115 1.00 0.00 H new ATOM 0 HA TYR A 3 27.256 -2.639 -0.632 1.00 0.00 H new ATOM 0 HB2 TYR A 3 26.486 -4.691 -2.008 1.00 0.00 H new ATOM 0 HB3 TYR A 3 24.968 -3.842 -2.220 1.00 0.00 H new ATOM 0 HD1 TYR A 3 28.644 -3.508 -2.806 1.00 0.00 H new ATOM 0 HD2 TYR A 3 24.745 -2.181 -3.898 1.00 0.00 H new ATOM 0 HE1 TYR A 3 29.596 -2.271 -4.702 1.00 0.00 H new ATOM 0 HE2 TYR A 3 25.696 -0.945 -5.794 1.00 0.00 H new ATOM 0 HH TYR A 3 27.517 -0.391 -6.914 1.00 0.00 H new ATOM 51 N ALA A 4 24.043 -2.090 -0.132 1.00 0.00 N ATOM 52 CA ALA A 4 23.042 -1.038 0.044 1.00 0.00 C ATOM 53 C ALA A 4 23.529 0.017 1.034 1.00 0.00 C ATOM 54 O ALA A 4 23.467 1.216 0.756 1.00 0.00 O ATOM 55 CB ALA A 4 21.719 -1.634 0.507 1.00 0.00 C ATOM 0 H ALA A 4 23.714 -3.026 0.103 1.00 0.00 H new ATOM 0 HA ALA A 4 22.886 -0.553 -0.919 1.00 0.00 H new ATOM 0 HB1 ALA A 4 20.985 -0.838 0.633 1.00 0.00 H new ATOM 0 HB2 ALA A 4 21.359 -2.344 -0.238 1.00 0.00 H new ATOM 0 HB3 ALA A 4 21.864 -2.147 1.458 1.00 0.00 H new ATOM 61 N GLN A 5 24.032 -0.440 2.185 1.00 0.00 N ATOM 62 CA GLN A 5 24.551 0.462 3.212 1.00 0.00 C ATOM 63 C GLN A 5 25.808 1.176 2.715 1.00 0.00 C ATOM 64 O GLN A 5 26.021 2.353 3.008 1.00 0.00 O ATOM 65 CB GLN A 5 24.863 -0.309 4.498 1.00 0.00 C ATOM 66 CG GLN A 5 23.652 -0.521 5.393 1.00 0.00 C ATOM 67 CD GLN A 5 24.013 -0.554 6.867 1.00 0.00 C ATOM 68 OE1 GLN A 5 23.779 0.411 7.596 1.00 0.00 O ATOM 69 NE2 GLN A 5 24.588 -1.666 7.314 1.00 0.00 N ATOM 0 H GLN A 5 24.090 -1.429 2.427 1.00 0.00 H new ATOM 0 HA GLN A 5 23.785 1.207 3.426 1.00 0.00 H new ATOM 0 HB2 GLN A 5 25.284 -1.280 4.236 1.00 0.00 H new ATOM 0 HB3 GLN A 5 25.627 0.230 5.058 1.00 0.00 H new ATOM 0 HG2 GLN A 5 22.931 0.277 5.217 1.00 0.00 H new ATOM 0 HG3 GLN A 5 23.164 -1.457 5.121 1.00 0.00 H new ATOM 0 HE21 GLN A 5 24.764 -2.442 6.675 1.00 0.00 H new ATOM 0 HE22 GLN A 5 24.854 -1.744 8.296 1.00 0.00 H new ATOM 78 N TRP A 6 26.628 0.450 1.951 1.00 0.00 N ATOM 79 CA TRP A 6 27.862 0.997 1.392 1.00 0.00 C ATOM 80 C TRP A 6 27.562 2.205 0.502 1.00 0.00 C ATOM 81 O TRP A 6 28.229 3.237 0.601 1.00 0.00 O ATOM 82 CB TRP A 6 28.599 -0.087 0.596 1.00 0.00 C ATOM 83 CG TRP A 6 29.893 0.372 -0.004 1.00 0.00 C ATOM 84 CD1 TRP A 6 31.046 0.669 0.663 1.00 0.00 C ATOM 85 CD2 TRP A 6 30.167 0.584 -1.394 1.00 0.00 C ATOM 86 NE1 TRP A 6 32.016 1.059 -0.225 1.00 0.00 N ATOM 87 CE2 TRP A 6 31.503 1.014 -1.494 1.00 0.00 C ATOM 88 CE3 TRP A 6 29.413 0.453 -2.563 1.00 0.00 C ATOM 89 CZ2 TRP A 6 32.098 1.314 -2.716 1.00 0.00 C ATOM 90 CZ3 TRP A 6 30.008 0.751 -3.774 1.00 0.00 C ATOM 91 CH2 TRP A 6 31.340 1.177 -3.840 1.00 0.00 C ATOM 0 H TRP A 6 26.456 -0.525 1.705 1.00 0.00 H new ATOM 0 HA TRP A 6 28.500 1.330 2.210 1.00 0.00 H new ATOM 0 HB2 TRP A 6 28.795 -0.935 1.252 1.00 0.00 H new ATOM 0 HB3 TRP A 6 27.947 -0.445 -0.201 1.00 0.00 H new ATOM 0 HD1 TRP A 6 31.176 0.606 1.733 1.00 0.00 H new ATOM 0 HE1 TRP A 6 32.966 1.338 0.020 1.00 0.00 H new ATOM 0 HE3 TRP A 6 28.385 0.125 -2.521 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 33.125 1.644 -2.771 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 29.436 0.654 -4.685 1.00 0.00 H new ATOM 0 HH2 TRP A 6 31.776 1.402 -4.802 1.00 0.00 H new ATOM 102 N LEU A 7 26.546 2.072 -0.354 1.00 0.00 N ATOM 103 CA LEU A 7 26.142 3.156 -1.248 1.00 0.00 C ATOM 104 C LEU A 7 25.578 4.332 -0.449 1.00 0.00 C ATOM 105 O LEU A 7 25.836 5.491 -0.772 1.00 0.00 O ATOM 106 CB LEU A 7 25.094 2.666 -2.252 1.00 0.00 C ATOM 107 CG LEU A 7 25.591 1.648 -3.286 1.00 0.00 C ATOM 108 CD1 LEU A 7 24.427 1.115 -4.106 1.00 0.00 C ATOM 109 CD2 LEU A 7 26.649 2.265 -4.197 1.00 0.00 C ATOM 0 H LEU A 7 25.988 1.223 -0.446 1.00 0.00 H new ATOM 0 HA LEU A 7 27.026 3.489 -1.792 1.00 0.00 H new ATOM 0 HB2 LEU A 7 24.267 2.221 -1.699 1.00 0.00 H new ATOM 0 HB3 LEU A 7 24.694 3.530 -2.783 1.00 0.00 H new ATOM 0 HG LEU A 7 26.050 0.817 -2.751 1.00 0.00 H new ATOM 0 HD11 LEU A 7 24.796 0.394 -4.835 1.00 0.00 H new ATOM 0 HD12 LEU A 7 23.709 0.628 -3.446 1.00 0.00 H new ATOM 0 HD13 LEU A 7 23.940 1.940 -4.626 1.00 0.00 H new ATOM 0 HD21 LEU A 7 26.984 1.522 -4.921 1.00 0.00 H new ATOM 0 HD22 LEU A 7 26.222 3.118 -4.724 1.00 0.00 H new ATOM 0 HD23 LEU A 7 27.497 2.596 -3.598 1.00 0.00 H new ATOM 121 N ALA A 8 24.810 4.017 0.599 1.00 0.00 N ATOM 122 CA ALA A 8 24.209 5.039 1.456 1.00 0.00 C ATOM 123 C ALA A 8 25.273 5.861 2.189 1.00 0.00 C ATOM 124 O ALA A 8 25.038 7.018 2.538 1.00 0.00 O ATOM 125 CB ALA A 8 23.256 4.400 2.454 1.00 0.00 C ATOM 0 H ALA A 8 24.591 3.059 0.873 1.00 0.00 H new ATOM 0 HA ALA A 8 23.649 5.719 0.814 1.00 0.00 H new ATOM 0 HB1 ALA A 8 22.817 5.173 3.084 1.00 0.00 H new ATOM 0 HB2 ALA A 8 22.465 3.877 1.918 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.802 3.691 3.076 1.00 0.00 H new ATOM 131 N ASP A 9 26.446 5.258 2.415 1.00 0.00 N ATOM 132 CA ASP A 9 27.545 5.937 3.101 1.00 0.00 C ATOM 133 C ASP A 9 28.371 6.805 2.139 1.00 0.00 C ATOM 134 O ASP A 9 29.421 7.330 2.521 1.00 0.00 O ATOM 135 CB ASP A 9 28.452 4.909 3.785 1.00 0.00 C ATOM 136 CG ASP A 9 29.118 5.461 5.031 1.00 0.00 C ATOM 137 OD1 ASP A 9 28.435 5.573 6.071 1.00 0.00 O ATOM 138 OD2 ASP A 9 30.324 5.781 4.967 1.00 0.00 O ATOM 0 H ASP A 9 26.656 4.301 2.132 1.00 0.00 H new ATOM 0 HA ASP A 9 27.108 6.596 3.851 1.00 0.00 H new ATOM 0 HB2 ASP A 9 27.864 4.030 4.050 1.00 0.00 H new ATOM 0 HB3 ASP A 9 29.218 4.581 3.083 1.00 0.00 H new ATOM 143 N GLY A 10 27.895 6.961 0.898 1.00 0.00 N ATOM 144 CA GLY A 10 28.603 7.768 -0.081 1.00 0.00 C ATOM 145 C GLY A 10 29.326 6.942 -1.136 1.00 0.00 C ATOM 146 O GLY A 10 30.065 7.497 -1.951 1.00 0.00 O ATOM 0 H GLY A 10 27.030 6.540 0.558 1.00 0.00 H new ATOM 0 HA2 GLY A 10 27.894 8.433 -0.574 1.00 0.00 H new ATOM 0 HA3 GLY A 10 29.327 8.399 0.434 1.00 0.00 H new ATOM 150 N GLY A 11 29.119 5.619 -1.126 1.00 0.00 N ATOM 151 CA GLY A 11 29.771 4.756 -2.098 1.00 0.00 C ATOM 152 C GLY A 11 31.287 4.861 -2.039 1.00 0.00 C ATOM 153 O GLY A 11 31.855 4.902 -0.948 1.00 0.00 O ATOM 0 H GLY A 11 28.513 5.136 -0.463 1.00 0.00 H new ATOM 0 HA2 GLY A 11 29.474 3.723 -1.920 1.00 0.00 H new ATOM 0 HA3 GLY A 11 29.430 5.018 -3.100 1.00 0.00 H new ATOM 157 N PRO A 12 31.976 4.907 -3.199 1.00 0.00 N ATOM 158 CA PRO A 12 33.445 5.013 -3.248 1.00 0.00 C ATOM 159 C PRO A 12 33.992 6.150 -2.378 1.00 0.00 C ATOM 160 O PRO A 12 35.061 6.020 -1.778 1.00 0.00 O ATOM 161 CB PRO A 12 33.731 5.302 -4.727 1.00 0.00 C ATOM 162 CG PRO A 12 32.574 4.721 -5.461 1.00 0.00 C ATOM 163 CD PRO A 12 31.384 4.857 -4.553 1.00 0.00 C ATOM 0 HA PRO A 12 33.922 4.110 -2.866 1.00 0.00 H new ATOM 0 HB2 PRO A 12 33.818 6.373 -4.911 1.00 0.00 H new ATOM 0 HB3 PRO A 12 34.669 4.847 -5.044 1.00 0.00 H new ATOM 0 HG2 PRO A 12 32.407 5.246 -6.401 1.00 0.00 H new ATOM 0 HG3 PRO A 12 32.756 3.675 -5.708 1.00 0.00 H new ATOM 0 HD2 PRO A 12 30.814 5.759 -4.774 1.00 0.00 H new ATOM 0 HD3 PRO A 12 30.701 4.014 -4.660 1.00 0.00 H new ATOM 171 N SER A 13 33.256 7.265 -2.324 1.00 0.00 N ATOM 172 CA SER A 13 33.664 8.434 -1.539 1.00 0.00 C ATOM 173 C SER A 13 33.820 8.104 -0.051 1.00 0.00 C ATOM 174 O SER A 13 34.646 8.707 0.636 1.00 0.00 O ATOM 175 CB SER A 13 32.649 9.568 -1.710 1.00 0.00 C ATOM 176 OG SER A 13 32.518 9.937 -3.072 1.00 0.00 O ATOM 0 H SER A 13 32.371 7.382 -2.817 1.00 0.00 H new ATOM 0 HA SER A 13 34.637 8.750 -1.915 1.00 0.00 H new ATOM 0 HB2 SER A 13 31.680 9.255 -1.321 1.00 0.00 H new ATOM 0 HB3 SER A 13 32.963 10.432 -1.125 1.00 0.00 H new ATOM 0 HG SER A 13 31.863 10.661 -3.153 1.00 0.00 H new ATOM 182 N SER A 14 33.023 7.150 0.442 1.00 0.00 N ATOM 183 CA SER A 14 33.070 6.745 1.847 1.00 0.00 C ATOM 184 C SER A 14 34.487 6.363 2.286 1.00 0.00 C ATOM 185 O SER A 14 34.855 6.561 3.445 1.00 0.00 O ATOM 186 CB SER A 14 32.117 5.570 2.091 1.00 0.00 C ATOM 187 OG SER A 14 32.648 4.357 1.584 1.00 0.00 O ATOM 0 H SER A 14 32.336 6.643 -0.116 1.00 0.00 H new ATOM 0 HA SER A 14 32.756 7.602 2.443 1.00 0.00 H new ATOM 0 HB2 SER A 14 31.930 5.468 3.160 1.00 0.00 H new ATOM 0 HB3 SER A 14 31.157 5.774 1.617 1.00 0.00 H new ATOM 0 HG SER A 14 32.480 4.304 0.620 1.00 0.00 H new ATOM 193 N GLY A 15 35.271 5.806 1.360 1.00 0.00 N ATOM 194 CA GLY A 15 36.629 5.395 1.680 1.00 0.00 C ATOM 195 C GLY A 15 36.703 3.951 2.152 1.00 0.00 C ATOM 196 O GLY A 15 37.649 3.568 2.843 1.00 0.00 O ATOM 0 H GLY A 15 34.988 5.633 0.395 1.00 0.00 H new ATOM 0 HA2 GLY A 15 37.260 5.519 0.800 1.00 0.00 H new ATOM 0 HA3 GLY A 15 37.030 6.048 2.455 1.00 0.00 H new ATOM 200 N ARG A 16 35.700 3.151 1.780 1.00 0.00 N ATOM 201 CA ARG A 16 35.645 1.744 2.166 1.00 0.00 C ATOM 202 C ARG A 16 35.418 0.866 0.933 1.00 0.00 C ATOM 203 O ARG A 16 34.727 1.276 -0.002 1.00 0.00 O ATOM 204 CB ARG A 16 34.522 1.540 3.199 1.00 0.00 C ATOM 205 CG ARG A 16 34.054 0.098 3.358 1.00 0.00 C ATOM 206 CD ARG A 16 34.125 -0.352 4.809 1.00 0.00 C ATOM 207 NE ARG A 16 33.157 0.351 5.653 1.00 0.00 N ATOM 208 CZ ARG A 16 33.140 0.286 6.987 1.00 0.00 C ATOM 209 NH1 ARG A 16 34.032 -0.458 7.637 1.00 0.00 N ATOM 210 NH2 ARG A 16 32.228 0.964 7.674 1.00 0.00 N ATOM 0 H ARG A 16 34.913 3.459 1.209 1.00 0.00 H new ATOM 0 HA ARG A 16 36.594 1.453 2.617 1.00 0.00 H new ATOM 0 HB2 ARG A 16 34.867 1.904 4.167 1.00 0.00 H new ATOM 0 HB3 ARG A 16 33.669 2.155 2.913 1.00 0.00 H new ATOM 0 HG2 ARG A 16 33.030 0.004 2.996 1.00 0.00 H new ATOM 0 HG3 ARG A 16 34.671 -0.556 2.742 1.00 0.00 H new ATOM 0 HD2 ARG A 16 33.941 -1.425 4.864 1.00 0.00 H new ATOM 0 HD3 ARG A 16 35.131 -0.181 5.192 1.00 0.00 H new ATOM 0 HE ARG A 16 32.451 0.927 5.193 1.00 0.00 H new ATOM 0 HH11 ARG A 16 34.734 -0.983 7.116 1.00 0.00 H new ATOM 0 HH12 ARG A 16 34.013 -0.503 8.656 1.00 0.00 H new ATOM 0 HH21 ARG A 16 31.540 1.535 7.183 1.00 0.00 H new ATOM 0 HH22 ARG A 16 32.216 0.914 8.693 1.00 0.00 H new ATOM 224 N PRO A 17 35.996 -0.355 0.897 1.00 0.00 N ATOM 225 CA PRO A 17 35.833 -1.259 -0.247 1.00 0.00 C ATOM 226 C PRO A 17 34.416 -1.830 -0.337 1.00 0.00 C ATOM 227 O PRO A 17 33.802 -2.145 0.684 1.00 0.00 O ATOM 228 CB PRO A 17 36.850 -2.370 0.021 1.00 0.00 C ATOM 229 CG PRO A 17 37.054 -2.365 1.496 1.00 0.00 C ATOM 230 CD PRO A 17 36.849 -0.946 1.953 1.00 0.00 C ATOM 0 HA PRO A 17 35.992 -0.747 -1.196 1.00 0.00 H new ATOM 0 HB2 PRO A 17 36.478 -3.335 -0.322 1.00 0.00 H new ATOM 0 HB3 PRO A 17 37.785 -2.183 -0.507 1.00 0.00 H new ATOM 0 HG2 PRO A 17 36.349 -3.036 1.987 1.00 0.00 H new ATOM 0 HG3 PRO A 17 38.055 -2.713 1.750 1.00 0.00 H new ATOM 0 HD2 PRO A 17 36.364 -0.906 2.928 1.00 0.00 H new ATOM 0 HD3 PRO A 17 37.796 -0.415 2.046 1.00 0.00 H new ATOM 238 N PRO A 18 33.877 -1.969 -1.567 1.00 0.00 N ATOM 239 CA PRO A 18 32.524 -2.503 -1.787 1.00 0.00 C ATOM 240 C PRO A 18 32.378 -3.937 -1.264 1.00 0.00 C ATOM 241 O PRO A 18 33.057 -4.848 -1.742 1.00 0.00 O ATOM 242 CB PRO A 18 32.364 -2.472 -3.319 1.00 0.00 C ATOM 243 CG PRO A 18 33.753 -2.389 -3.852 1.00 0.00 C ATOM 244 CD PRO A 18 34.538 -1.616 -2.834 1.00 0.00 C ATOM 0 HA PRO A 18 31.767 -1.923 -1.258 1.00 0.00 H new ATOM 0 HB2 PRO A 18 31.856 -3.366 -3.681 1.00 0.00 H new ATOM 0 HB3 PRO A 18 31.768 -1.616 -3.636 1.00 0.00 H new ATOM 0 HG2 PRO A 18 34.175 -3.383 -3.998 1.00 0.00 H new ATOM 0 HG3 PRO A 18 33.771 -1.889 -4.821 1.00 0.00 H new ATOM 0 HD2 PRO A 18 35.590 -1.902 -2.834 1.00 0.00 H new ATOM 0 HD3 PRO A 18 34.499 -0.543 -3.024 1.00 0.00 H new ATOM 252 N PRO A 19 31.491 -4.156 -0.269 1.00 0.00 N ATOM 253 CA PRO A 19 31.264 -5.488 0.316 1.00 0.00 C ATOM 254 C PRO A 19 30.796 -6.512 -0.716 1.00 0.00 C ATOM 255 O PRO A 19 30.319 -6.149 -1.794 1.00 0.00 O ATOM 256 CB PRO A 19 30.156 -5.250 1.354 1.00 0.00 C ATOM 257 CG PRO A 19 30.191 -3.789 1.634 1.00 0.00 C ATOM 258 CD PRO A 19 30.643 -3.131 0.363 1.00 0.00 C ATOM 0 HA PRO A 19 32.183 -5.898 0.735 1.00 0.00 H new ATOM 0 HB2 PRO A 19 29.183 -5.554 0.968 1.00 0.00 H new ATOM 0 HB3 PRO A 19 30.334 -5.829 2.260 1.00 0.00 H new ATOM 0 HG2 PRO A 19 29.207 -3.426 1.932 1.00 0.00 H new ATOM 0 HG3 PRO A 19 30.875 -3.566 2.453 1.00 0.00 H new ATOM 0 HD2 PRO A 19 29.799 -2.861 -0.272 1.00 0.00 H new ATOM 0 HD3 PRO A 19 31.200 -2.215 0.561 1.00 0.00 H new