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=-0.000669 X(o=-0.00067,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot -94:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 20 N ALA A 2 24.494 -5.435 2.854 1.00 0.00 N ATOM 21 CA ALA A 2 25.513 -4.473 3.279 1.00 0.00 C ATOM 22 C ALA A 2 25.831 -3.464 2.172 1.00 0.00 C ATOM 23 O ALA A 2 26.129 -2.302 2.454 1.00 0.00 O ATOM 24 CB ALA A 2 26.783 -5.195 3.714 1.00 0.00 C ATOM 0 HA ALA A 2 25.110 -3.922 4.129 1.00 0.00 H new ATOM 0 HB1 ALA A 2 27.528 -4.464 4.026 1.00 0.00 H new ATOM 0 HB2 ALA A 2 26.556 -5.860 4.547 1.00 0.00 H new ATOM 0 HB3 ALA A 2 27.174 -5.778 2.880 1.00 0.00 H new ATOM 30 N TYR A 3 25.763 -3.913 0.914 1.00 0.00 N ATOM 31 CA TYR A 3 26.040 -3.046 -0.232 1.00 0.00 C ATOM 32 C TYR A 3 25.076 -1.860 -0.275 1.00 0.00 C ATOM 33 O TYR A 3 25.474 -0.744 -0.612 1.00 0.00 O ATOM 34 CB TYR A 3 25.958 -3.839 -1.540 1.00 0.00 C ATOM 35 CG TYR A 3 26.477 -3.081 -2.743 1.00 0.00 C ATOM 36 CD1 TYR A 3 27.843 -2.917 -2.953 1.00 0.00 C ATOM 37 CD2 TYR A 3 25.600 -2.527 -3.667 1.00 0.00 C ATOM 38 CE1 TYR A 3 28.316 -2.224 -4.048 1.00 0.00 C ATOM 39 CE2 TYR A 3 26.068 -1.833 -4.766 1.00 0.00 C ATOM 40 CZ TYR A 3 27.425 -1.683 -4.952 1.00 0.00 C ATOM 41 OH TYR A 3 27.894 -0.992 -6.045 1.00 0.00 O ATOM 0 H TYR A 3 25.518 -4.872 0.666 1.00 0.00 H new ATOM 0 HA TYR A 3 27.052 -2.658 -0.117 1.00 0.00 H new ATOM 0 HB2 TYR A 3 26.526 -4.763 -1.431 1.00 0.00 H new ATOM 0 HB3 TYR A 3 24.921 -4.122 -1.719 1.00 0.00 H new ATOM 0 HD1 TYR A 3 28.544 -3.339 -2.248 1.00 0.00 H new ATOM 0 HD2 TYR A 3 24.536 -2.641 -3.524 1.00 0.00 H new ATOM 0 HE1 TYR A 3 29.379 -2.105 -4.197 1.00 0.00 H new ATOM 0 HE2 TYR A 3 25.373 -1.410 -5.476 1.00 0.00 H new ATOM 0 HH TYR A 3 27.137 -0.677 -6.582 1.00 0.00 H new ATOM 51 N ALA A 4 23.811 -2.105 0.080 1.00 0.00 N ATOM 52 CA ALA A 4 22.800 -1.047 0.094 1.00 0.00 C ATOM 53 C ALA A 4 23.220 0.083 1.032 1.00 0.00 C ATOM 54 O ALA A 4 23.101 1.261 0.690 1.00 0.00 O ATOM 55 CB ALA A 4 21.445 -1.608 0.505 1.00 0.00 C ATOM 0 H ALA A 4 23.465 -3.023 0.360 1.00 0.00 H new ATOM 0 HA ALA A 4 22.712 -0.642 -0.914 1.00 0.00 H new ATOM 0 HB1 ALA A 4 20.706 -0.807 0.510 1.00 0.00 H new ATOM 0 HB2 ALA A 4 21.140 -2.379 -0.203 1.00 0.00 H new ATOM 0 HB3 ALA A 4 21.518 -2.040 1.503 1.00 0.00 H new ATOM 61 N GLN A 5 23.727 -0.288 2.211 1.00 0.00 N ATOM 62 CA GLN A 5 24.183 0.689 3.198 1.00 0.00 C ATOM 63 C GLN A 5 25.491 1.344 2.751 1.00 0.00 C ATOM 64 O GLN A 5 25.719 2.526 3.010 1.00 0.00 O ATOM 65 CB GLN A 5 24.373 0.022 4.564 1.00 0.00 C ATOM 66 CG GLN A 5 23.113 0.012 5.416 1.00 0.00 C ATOM 67 CD GLN A 5 23.081 1.144 6.426 1.00 0.00 C ATOM 68 OE1 GLN A 5 23.343 0.940 7.610 1.00 0.00 O ATOM 69 NE2 GLN A 5 22.758 2.348 5.962 1.00 0.00 N ATOM 0 H GLN A 5 23.831 -1.260 2.503 1.00 0.00 H new ATOM 0 HA GLN A 5 23.420 1.462 3.285 1.00 0.00 H new ATOM 0 HB2 GLN A 5 24.709 -1.004 4.415 1.00 0.00 H new ATOM 0 HB3 GLN A 5 25.164 0.541 5.106 1.00 0.00 H new ATOM 0 HG2 GLN A 5 22.240 0.084 4.767 1.00 0.00 H new ATOM 0 HG3 GLN A 5 23.042 -0.940 5.941 1.00 0.00 H new ATOM 0 HE21 GLN A 5 22.548 2.473 4.972 1.00 0.00 H new ATOM 0 HE22 GLN A 5 22.721 3.146 6.596 1.00 0.00 H new ATOM 78 N TRP A 6 26.341 0.568 2.071 1.00 0.00 N ATOM 79 CA TRP A 6 27.623 1.068 1.576 1.00 0.00 C ATOM 80 C TRP A 6 27.411 2.242 0.619 1.00 0.00 C ATOM 81 O TRP A 6 28.076 3.274 0.736 1.00 0.00 O ATOM 82 CB TRP A 6 28.398 -0.053 0.873 1.00 0.00 C ATOM 83 CG TRP A 6 29.712 0.393 0.303 1.00 0.00 C ATOM 84 CD1 TRP A 6 30.832 0.746 0.998 1.00 0.00 C ATOM 85 CD2 TRP A 6 30.038 0.539 -1.084 1.00 0.00 C ATOM 86 NE1 TRP A 6 31.833 1.103 0.128 1.00 0.00 N ATOM 87 CE2 TRP A 6 31.370 0.984 -1.155 1.00 0.00 C ATOM 88 CE3 TRP A 6 29.333 0.336 -2.273 1.00 0.00 C ATOM 89 CZ2 TRP A 6 32.010 1.228 -2.367 1.00 0.00 C ATOM 90 CZ3 TRP A 6 29.971 0.579 -3.475 1.00 0.00 C ATOM 91 CH2 TRP A 6 31.298 1.021 -3.512 1.00 0.00 C ATOM 0 H TRP A 6 26.161 -0.412 1.851 1.00 0.00 H new ATOM 0 HA TRP A 6 28.206 1.417 2.428 1.00 0.00 H new ATOM 0 HB2 TRP A 6 28.575 -0.862 1.582 1.00 0.00 H new ATOM 0 HB3 TRP A 6 27.783 -0.461 0.071 1.00 0.00 H new ATOM 0 HD1 TRP A 6 30.919 0.745 2.075 1.00 0.00 H new ATOM 0 HE1 TRP A 6 32.769 1.407 0.394 1.00 0.00 H new ATOM 0 HE3 TRP A 6 28.308 -0.005 -2.253 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 33.034 1.569 -2.400 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 29.436 0.425 -4.401 1.00 0.00 H new ATOM 0 HH2 TRP A 6 31.768 1.202 -4.467 1.00 0.00 H new ATOM 102 N LEU A 7 26.474 2.081 -0.319 1.00 0.00 N ATOM 103 CA LEU A 7 26.164 3.133 -1.287 1.00 0.00 C ATOM 104 C LEU A 7 25.654 4.385 -0.574 1.00 0.00 C ATOM 105 O LEU A 7 26.037 5.505 -0.919 1.00 0.00 O ATOM 106 CB LEU A 7 25.115 2.645 -2.294 1.00 0.00 C ATOM 107 CG LEU A 7 25.601 1.588 -3.293 1.00 0.00 C ATOM 108 CD1 LEU A 7 24.433 1.059 -4.113 1.00 0.00 C ATOM 109 CD2 LEU A 7 26.683 2.152 -4.208 1.00 0.00 C ATOM 0 H LEU A 7 25.918 1.233 -0.428 1.00 0.00 H new ATOM 0 HA LEU A 7 27.080 3.381 -1.823 1.00 0.00 H new ATOM 0 HB2 LEU A 7 24.269 2.236 -1.742 1.00 0.00 H new ATOM 0 HB3 LEU A 7 24.745 3.505 -2.853 1.00 0.00 H new ATOM 0 HG LEU A 7 26.036 0.763 -2.728 1.00 0.00 H new ATOM 0 HD11 LEU A 7 24.793 0.310 -4.818 1.00 0.00 H new ATOM 0 HD12 LEU A 7 23.697 0.608 -3.448 1.00 0.00 H new ATOM 0 HD13 LEU A 7 23.972 1.880 -4.661 1.00 0.00 H new ATOM 0 HD21 LEU A 7 27.008 1.380 -4.906 1.00 0.00 H new ATOM 0 HD22 LEU A 7 26.283 2.999 -4.765 1.00 0.00 H new ATOM 0 HD23 LEU A 7 27.532 2.480 -3.608 1.00 0.00 H new ATOM 121 N ALA A 8 24.796 4.185 0.430 1.00 0.00 N ATOM 122 CA ALA A 8 24.238 5.290 1.207 1.00 0.00 C ATOM 123 C ALA A 8 25.321 6.008 2.012 1.00 0.00 C ATOM 124 O ALA A 8 25.231 7.215 2.247 1.00 0.00 O ATOM 125 CB ALA A 8 23.140 4.789 2.130 1.00 0.00 C ATOM 0 H ALA A 8 24.473 3.263 0.723 1.00 0.00 H new ATOM 0 HA ALA A 8 23.810 6.007 0.506 1.00 0.00 H new ATOM 0 HB1 ALA A 8 22.735 5.625 2.701 1.00 0.00 H new ATOM 0 HB2 ALA A 8 22.345 4.336 1.537 1.00 0.00 H new ATOM 0 HB3 ALA A 8 23.551 4.047 2.814 1.00 0.00 H new ATOM 131 N ASP A 9 26.348 5.259 2.429 1.00 0.00 N ATOM 132 CA ASP A 9 27.452 5.825 3.204 1.00 0.00 C ATOM 133 C ASP A 9 28.381 6.685 2.332 1.00 0.00 C ATOM 134 O ASP A 9 29.260 7.372 2.857 1.00 0.00 O ATOM 135 CB ASP A 9 28.248 4.707 3.890 1.00 0.00 C ATOM 136 CG ASP A 9 29.050 5.206 5.076 1.00 0.00 C ATOM 137 OD1 ASP A 9 28.447 5.435 6.147 1.00 0.00 O ATOM 138 OD2 ASP A 9 30.280 5.366 4.936 1.00 0.00 O ATOM 0 H ASP A 9 26.435 4.260 2.242 1.00 0.00 H new ATOM 0 HA ASP A 9 27.021 6.476 3.965 1.00 0.00 H new ATOM 0 HB2 ASP A 9 27.561 3.928 4.222 1.00 0.00 H new ATOM 0 HB3 ASP A 9 28.923 4.250 3.166 1.00 0.00 H new ATOM 143 N GLY A 10 28.176 6.661 1.008 1.00 0.00 N ATOM 144 CA GLY A 10 28.999 7.461 0.110 1.00 0.00 C ATOM 145 C GLY A 10 29.692 6.659 -0.987 1.00 0.00 C ATOM 146 O GLY A 10 30.361 7.247 -1.840 1.00 0.00 O ATOM 0 H GLY A 10 27.457 6.103 0.547 1.00 0.00 H new ATOM 0 HA2 GLY A 10 28.374 8.224 -0.354 1.00 0.00 H new ATOM 0 HA3 GLY A 10 29.756 7.982 0.697 1.00 0.00 H new ATOM 150 N GLY A 11 29.545 5.328 -0.975 1.00 0.00 N ATOM 151 CA GLY A 11 30.183 4.501 -1.988 1.00 0.00 C ATOM 152 C GLY A 11 31.692 4.693 -2.023 1.00 0.00 C ATOM 153 O GLY A 11 32.314 4.862 -0.975 1.00 0.00 O ATOM 0 H GLY A 11 28.998 4.814 -0.284 1.00 0.00 H new ATOM 0 HA2 GLY A 11 29.957 3.453 -1.793 1.00 0.00 H new ATOM 0 HA3 GLY A 11 29.766 4.741 -2.966 1.00 0.00 H new ATOM 157 N PRO A 12 32.314 4.676 -3.219 1.00 0.00 N ATOM 158 CA PRO A 12 33.768 4.855 -3.360 1.00 0.00 C ATOM 159 C PRO A 12 34.288 6.108 -2.644 1.00 0.00 C ATOM 160 O PRO A 12 35.398 6.105 -2.107 1.00 0.00 O ATOM 161 CB PRO A 12 33.962 4.997 -4.876 1.00 0.00 C ATOM 162 CG PRO A 12 32.807 4.275 -5.474 1.00 0.00 C ATOM 163 CD PRO A 12 31.655 4.471 -4.527 1.00 0.00 C ATOM 0 HA PRO A 12 34.318 4.027 -2.913 1.00 0.00 H new ATOM 0 HB2 PRO A 12 33.973 6.044 -5.177 1.00 0.00 H new ATOM 0 HB3 PRO A 12 34.909 4.563 -5.196 1.00 0.00 H new ATOM 0 HG2 PRO A 12 32.570 4.670 -6.462 1.00 0.00 H new ATOM 0 HG3 PRO A 12 33.032 3.216 -5.599 1.00 0.00 H new ATOM 0 HD2 PRO A 12 31.046 5.330 -4.808 1.00 0.00 H new ATOM 0 HD3 PRO A 12 30.995 3.603 -4.512 1.00 0.00 H new ATOM 171 N SER A 13 33.483 7.176 -2.645 1.00 0.00 N ATOM 172 CA SER A 13 33.862 8.438 -2.003 1.00 0.00 C ATOM 173 C SER A 13 34.001 8.287 -0.486 1.00 0.00 C ATOM 174 O SER A 13 34.877 8.903 0.122 1.00 0.00 O ATOM 175 CB SER A 13 32.835 9.528 -2.321 1.00 0.00 C ATOM 176 OG SER A 13 32.644 9.663 -3.719 1.00 0.00 O ATOM 0 H SER A 13 32.563 7.191 -3.085 1.00 0.00 H new ATOM 0 HA SER A 13 34.834 8.725 -2.403 1.00 0.00 H new ATOM 0 HB2 SER A 13 31.885 9.286 -1.844 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.169 10.478 -1.904 1.00 0.00 H new ATOM 0 HG SER A 13 31.982 10.365 -3.892 1.00 0.00 H new ATOM 182 N SER A 14 33.131 7.472 0.120 1.00 0.00 N ATOM 183 CA SER A 14 33.158 7.249 1.566 1.00 0.00 C ATOM 184 C SER A 14 34.528 6.751 2.039 1.00 0.00 C ATOM 185 O SER A 14 34.944 7.040 3.162 1.00 0.00 O ATOM 186 CB SER A 14 32.071 6.247 1.971 1.00 0.00 C ATOM 187 OG SER A 14 32.449 4.914 1.666 1.00 0.00 O ATOM 0 H SER A 14 32.400 6.957 -0.370 1.00 0.00 H new ATOM 0 HA SER A 14 32.965 8.208 2.048 1.00 0.00 H new ATOM 0 HB2 SER A 14 31.875 6.335 3.040 1.00 0.00 H new ATOM 0 HB3 SER A 14 31.142 6.489 1.455 1.00 0.00 H new ATOM 0 HG SER A 14 32.094 4.666 0.787 1.00 0.00 H new ATOM 193 N GLY A 15 35.220 5.996 1.182 1.00 0.00 N ATOM 194 CA GLY A 15 36.525 5.464 1.536 1.00 0.00 C ATOM 195 C GLY A 15 36.437 4.098 2.200 1.00 0.00 C ATOM 196 O GLY A 15 37.361 3.685 2.903 1.00 0.00 O ATOM 0 H GLY A 15 34.897 5.745 0.248 1.00 0.00 H new ATOM 0 HA2 GLY A 15 37.139 5.389 0.638 1.00 0.00 H new ATOM 0 HA3 GLY A 15 37.027 6.160 2.208 1.00 0.00 H new ATOM 200 N ARG A 16 35.323 3.398 1.974 1.00 0.00 N ATOM 201 CA ARG A 16 35.109 2.072 2.548 1.00 0.00 C ATOM 202 C ARG A 16 35.042 1.019 1.436 1.00 0.00 C ATOM 203 O ARG A 16 34.555 1.306 0.341 1.00 0.00 O ATOM 204 CB ARG A 16 33.813 2.065 3.372 1.00 0.00 C ATOM 205 CG ARG A 16 33.553 0.763 4.115 1.00 0.00 C ATOM 206 CD ARG A 16 32.159 0.730 4.726 1.00 0.00 C ATOM 207 NE ARG A 16 31.937 1.830 5.669 1.00 0.00 N ATOM 208 CZ ARG A 16 31.165 1.743 6.757 1.00 0.00 C ATOM 209 NH1 ARG A 16 30.530 0.610 7.051 1.00 0.00 N ATOM 210 NH2 ARG A 16 31.025 2.797 7.554 1.00 0.00 N ATOM 0 H ARG A 16 34.553 3.732 1.394 1.00 0.00 H new ATOM 0 HA ARG A 16 35.945 1.828 3.204 1.00 0.00 H new ATOM 0 HB2 ARG A 16 33.850 2.881 4.094 1.00 0.00 H new ATOM 0 HB3 ARG A 16 32.972 2.265 2.708 1.00 0.00 H new ATOM 0 HG2 ARG A 16 33.669 -0.076 3.429 1.00 0.00 H new ATOM 0 HG3 ARG A 16 34.298 0.638 4.901 1.00 0.00 H new ATOM 0 HD2 ARG A 16 31.415 0.781 3.931 1.00 0.00 H new ATOM 0 HD3 ARG A 16 32.012 -0.220 5.239 1.00 0.00 H new ATOM 0 HE ARG A 16 32.401 2.719 5.483 1.00 0.00 H new ATOM 0 HH11 ARG A 16 30.630 -0.203 6.443 1.00 0.00 H new ATOM 0 HH12 ARG A 16 29.944 0.555 7.884 1.00 0.00 H new ATOM 0 HH21 ARG A 16 31.506 3.669 7.335 1.00 0.00 H new ATOM 0 HH22 ARG A 16 30.437 2.734 8.385 1.00 0.00 H new ATOM 224 N PRO A 17 35.529 -0.217 1.686 1.00 0.00 N ATOM 225 CA PRO A 17 35.505 -1.281 0.677 1.00 0.00 C ATOM 226 C PRO A 17 34.095 -1.838 0.456 1.00 0.00 C ATOM 227 O PRO A 17 33.392 -2.157 1.417 1.00 0.00 O ATOM 228 CB PRO A 17 36.426 -2.352 1.262 1.00 0.00 C ATOM 229 CG PRO A 17 36.363 -2.147 2.736 1.00 0.00 C ATOM 230 CD PRO A 17 36.141 -0.674 2.953 1.00 0.00 C ATOM 0 HA PRO A 17 35.824 -0.923 -0.302 1.00 0.00 H new ATOM 0 HB2 PRO A 17 36.093 -3.353 0.988 1.00 0.00 H new ATOM 0 HB3 PRO A 17 37.445 -2.243 0.891 1.00 0.00 H new ATOM 0 HG2 PRO A 17 35.553 -2.730 3.175 1.00 0.00 H new ATOM 0 HG3 PRO A 17 37.287 -2.475 3.213 1.00 0.00 H new ATOM 0 HD2 PRO A 17 35.484 -0.490 3.803 1.00 0.00 H new ATOM 0 HD3 PRO A 17 37.078 -0.154 3.155 1.00 0.00 H new ATOM 238 N PRO A 18 33.661 -1.956 -0.817 1.00 0.00 N ATOM 239 CA PRO A 18 32.325 -2.469 -1.151 1.00 0.00 C ATOM 240 C PRO A 18 32.156 -3.945 -0.789 1.00 0.00 C ATOM 241 O PRO A 18 32.920 -4.795 -1.253 1.00 0.00 O ATOM 242 CB PRO A 18 32.229 -2.283 -2.674 1.00 0.00 C ATOM 243 CG PRO A 18 33.641 -2.208 -3.143 1.00 0.00 C ATOM 244 CD PRO A 18 34.428 -1.589 -2.021 1.00 0.00 C ATOM 0 HA PRO A 18 31.547 -1.946 -0.595 1.00 0.00 H new ATOM 0 HB2 PRO A 18 31.702 -3.115 -3.141 1.00 0.00 H new ATOM 0 HB3 PRO A 18 31.680 -1.376 -2.927 1.00 0.00 H new ATOM 0 HG2 PRO A 18 34.023 -3.200 -3.385 1.00 0.00 H new ATOM 0 HG3 PRO A 18 33.718 -1.607 -4.049 1.00 0.00 H new ATOM 0 HD2 PRO A 18 35.445 -1.978 -1.982 1.00 0.00 H new ATOM 0 HD3 PRO A 18 34.504 -0.508 -2.134 1.00 0.00 H new ATOM 252 N PRO A 19 31.144 -4.269 0.046 1.00 0.00 N ATOM 253 CA PRO A 19 30.864 -5.650 0.469 1.00 0.00 C ATOM 254 C PRO A 19 30.802 -6.623 -0.710 1.00 0.00 C ATOM 255 O PRO A 19 30.538 -6.223 -1.845 1.00 0.00 O ATOM 256 CB PRO A 19 29.488 -5.541 1.136 1.00 0.00 C ATOM 257 CG PRO A 19 29.415 -4.138 1.625 1.00 0.00 C ATOM 258 CD PRO A 19 30.196 -3.308 0.642 1.00 0.00 C ATOM 0 HA PRO A 19 31.646 -6.041 1.120 1.00 0.00 H new ATOM 0 HB2 PRO A 19 28.687 -5.756 0.429 1.00 0.00 H new ATOM 0 HB3 PRO A 19 29.388 -6.252 1.956 1.00 0.00 H new ATOM 0 HG2 PRO A 19 28.380 -3.800 1.684 1.00 0.00 H new ATOM 0 HG3 PRO A 19 29.836 -4.053 2.627 1.00 0.00 H new ATOM 0 HD2 PRO A 19 29.546 -2.866 -0.113 1.00 0.00 H new ATOM 0 HD3 PRO A 19 30.716 -2.487 1.136 1.00 0.00 H new