USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 115 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0374 X(o=-0.037,f=-0.41) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.984 4.108 -3.339 1.00 23.43 N ATOM 2 CA GLY A 1 -8.136 2.819 -2.691 1.00 31.33 C ATOM 3 C GLY A 1 -6.818 2.086 -2.541 1.00 75.15 C ATOM 4 O GLY A 1 -6.516 1.549 -1.474 1.00 22.34 O ATOM 0 H1 GLY A 1 -8.913 4.569 -3.418 1.00 23.43 H new ATOM 0 H2 GLY A 1 -7.347 4.707 -2.776 1.00 23.43 H new ATOM 0 H3 GLY A 1 -7.583 3.974 -4.289 1.00 23.43 H new ATOM 0 HA2 GLY A 1 -8.583 2.961 -1.707 1.00 31.33 H new ATOM 0 HA3 GLY A 1 -8.826 2.204 -3.269 1.00 31.33 H new ATOM 8 N CYS A 2 -6.030 2.063 -3.610 1.00 42.00 N ATOM 9 CA CYS A 2 -4.738 1.390 -3.594 1.00 4.33 C ATOM 10 C CYS A 2 -3.617 2.352 -3.977 1.00 71.51 C ATOM 11 O CYS A 2 -3.777 3.180 -4.875 1.00 54.12 O ATOM 12 CB CYS A 2 -4.749 0.196 -4.552 1.00 74.21 C ATOM 13 SG CYS A 2 -5.681 -1.242 -3.935 1.00 33.44 S ATOM 0 H CYS A 2 -6.264 2.504 -4.500 1.00 42.00 H new ATOM 0 HA CYS A 2 -4.556 1.033 -2.580 1.00 4.33 H new ATOM 0 HB2 CYS A 2 -5.176 0.511 -5.504 1.00 74.21 H new ATOM 0 HB3 CYS A 2 -3.721 -0.108 -4.749 1.00 74.21 H new ATOM 18 N TRP A 3 -2.486 2.238 -3.292 1.00 13.01 N ATOM 19 CA TRP A 3 -1.339 3.098 -3.561 1.00 34.23 C ATOM 20 C TRP A 3 -0.087 2.566 -2.874 1.00 4.41 C ATOM 21 O TRP A 3 -0.151 1.908 -1.835 1.00 21.00 O ATOM 22 CB TRP A 3 -1.625 4.525 -3.091 1.00 75.41 C ATOM 23 CG TRP A 3 -1.651 4.666 -1.599 1.00 32.14 C ATOM 24 CD1 TRP A 3 -0.651 5.146 -0.803 1.00 72.32 C ATOM 25 CD2 TRP A 3 -2.731 4.320 -0.725 1.00 14.23 C ATOM 26 NE1 TRP A 3 -1.045 5.121 0.513 1.00 40.40 N ATOM 27 CE2 TRP A 3 -2.317 4.618 0.588 1.00 61.34 C ATOM 28 CE3 TRP A 3 -4.009 3.788 -0.923 1.00 73.34 C ATOM 29 CZ2 TRP A 3 -3.134 4.402 1.694 1.00 12.22 C ATOM 30 CZ3 TRP A 3 -4.818 3.574 0.176 1.00 24.44 C ATOM 31 CH2 TRP A 3 -4.380 3.881 1.471 1.00 4.32 C ATOM 0 H TRP A 3 -2.338 1.559 -2.546 1.00 13.01 H new ATOM 0 HA TRP A 3 -1.166 3.104 -4.637 1.00 34.23 H new ATOM 0 HB2 TRP A 3 -0.866 5.193 -3.499 1.00 75.41 H new ATOM 0 HB3 TRP A 3 -2.584 4.848 -3.496 1.00 75.41 H new ATOM 0 HD1 TRP A 3 0.309 5.494 -1.156 1.00 72.32 H new ATOM 0 HE1 TRP A 3 -0.481 5.427 1.306 1.00 40.40 H new ATOM 0 HE3 TRP A 3 -4.357 3.549 -1.917 1.00 73.34 H new ATOM 0 HZ2 TRP A 3 -2.797 4.637 2.693 1.00 12.22 H new ATOM 0 HZ3 TRP A 3 -5.806 3.162 0.034 1.00 24.44 H new ATOM 0 HH2 TRP A 3 -5.038 3.703 2.309 1.00 4.32 H new ATOM 42 N PRO A 4 1.082 2.855 -3.466 1.00 2.30 N ATOM 43 CA PRO A 4 2.373 2.414 -2.927 1.00 22.24 C ATOM 44 C PRO A 4 2.737 3.134 -1.634 1.00 73.35 C ATOM 45 O PRO A 4 2.174 4.181 -1.315 1.00 62.45 O ATOM 46 CB PRO A 4 3.362 2.775 -4.038 1.00 22.23 C ATOM 47 CG PRO A 4 2.714 3.895 -4.775 1.00 35.53 C ATOM 48 CD PRO A 4 1.234 3.634 -4.706 1.00 63.32 C ATOM 0 HA PRO A 4 2.368 1.355 -2.670 1.00 22.24 H new ATOM 0 HB2 PRO A 4 4.325 3.077 -3.627 1.00 22.23 H new ATOM 0 HB3 PRO A 4 3.548 1.925 -4.694 1.00 22.23 H new ATOM 0 HG2 PRO A 4 2.963 4.855 -4.323 1.00 35.53 H new ATOM 0 HG3 PRO A 4 3.056 3.931 -5.809 1.00 35.53 H new ATOM 0 HD2 PRO A 4 0.664 4.562 -4.670 1.00 63.32 H new ATOM 0 HD3 PRO A 4 0.883 3.078 -5.575 1.00 63.32 H new ATOM 56 N VAL A 5 3.683 2.567 -0.892 1.00 0.34 N ATOM 57 CA VAL A 5 4.124 3.156 0.367 1.00 64.14 C ATOM 58 C VAL A 5 5.636 3.038 0.528 1.00 34.52 C ATOM 59 O VAL A 5 6.266 2.102 0.036 1.00 13.42 O ATOM 60 CB VAL A 5 3.436 2.488 1.571 1.00 34.43 C ATOM 61 CG1 VAL A 5 1.987 2.940 1.677 1.00 63.32 C ATOM 62 CG2 VAL A 5 3.524 0.973 1.461 1.00 75.52 C ATOM 0 H VAL A 5 4.159 1.700 -1.141 1.00 0.34 H new ATOM 0 HA VAL A 5 3.845 4.209 0.339 1.00 64.14 H new ATOM 0 HB VAL A 5 3.954 2.794 2.480 1.00 34.43 H new ATOM 0 HG11 VAL A 5 1.517 2.457 2.534 1.00 63.32 H new ATOM 0 HG12 VAL A 5 1.952 4.022 1.806 1.00 63.32 H new ATOM 0 HG13 VAL A 5 1.453 2.665 0.768 1.00 63.32 H new ATOM 0 HG21 VAL A 5 3.033 0.517 2.320 1.00 75.52 H new ATOM 0 HG22 VAL A 5 3.032 0.645 0.545 1.00 75.52 H new ATOM 0 HG23 VAL A 5 4.571 0.670 1.438 1.00 75.52 H new ATOM 72 N PRO A 6 6.232 4.010 1.236 1.00 2.23 N ATOM 73 CA PRO A 6 7.677 4.036 1.481 1.00 3.10 C ATOM 74 C PRO A 6 8.125 2.933 2.433 1.00 32.33 C ATOM 75 O PRO A 6 8.833 3.189 3.407 1.00 61.50 O ATOM 76 CB PRO A 6 7.904 5.413 2.112 1.00 5.41 C ATOM 77 CG PRO A 6 6.597 5.765 2.732 1.00 42.22 C ATOM 78 CD PRO A 6 5.542 5.155 1.850 1.00 52.34 C ATOM 0 HA PRO A 6 8.248 3.870 0.568 1.00 3.10 H new ATOM 0 HB2 PRO A 6 8.700 5.381 2.856 1.00 5.41 H new ATOM 0 HB3 PRO A 6 8.198 6.148 1.363 1.00 5.41 H new ATOM 0 HG2 PRO A 6 6.529 5.375 3.748 1.00 42.22 H new ATOM 0 HG3 PRO A 6 6.474 6.846 2.797 1.00 42.22 H new ATOM 0 HD2 PRO A 6 4.671 4.839 2.425 1.00 52.34 H new ATOM 0 HD3 PRO A 6 5.189 5.861 1.099 1.00 52.34 H new ATOM 86 N TYR A 7 7.706 1.705 2.147 1.00 53.53 N ATOM 87 CA TYR A 7 8.062 0.563 2.980 1.00 4.22 C ATOM 88 C TYR A 7 7.314 -0.691 2.536 1.00 72.41 C ATOM 89 O TYR A 7 6.202 -0.627 2.011 1.00 33.23 O ATOM 90 CB TYR A 7 7.755 0.860 4.449 1.00 25.43 C ATOM 91 CG TYR A 7 6.431 1.559 4.660 1.00 14.00 C ATOM 92 CD1 TYR A 7 5.231 0.871 4.528 1.00 71.02 C ATOM 93 CD2 TYR A 7 6.379 2.907 4.993 1.00 2.30 C ATOM 94 CE1 TYR A 7 4.019 1.505 4.720 1.00 73.22 C ATOM 95 CE2 TYR A 7 5.173 3.549 5.188 1.00 11.13 C ATOM 96 CZ TYR A 7 3.994 2.844 5.050 1.00 52.32 C ATOM 97 OH TYR A 7 2.790 3.481 5.242 1.00 14.40 O ATOM 0 H TYR A 7 7.120 1.475 1.345 1.00 53.53 H new ATOM 0 HA TYR A 7 9.131 0.385 2.868 1.00 4.22 H new ATOM 0 HB2 TYR A 7 7.756 -0.076 5.008 1.00 25.43 H new ATOM 0 HB3 TYR A 7 8.553 1.478 4.861 1.00 25.43 H new ATOM 0 HD1 TYR A 7 5.246 -0.178 4.271 1.00 71.02 H new ATOM 0 HD2 TYR A 7 7.299 3.462 5.101 1.00 2.30 H new ATOM 0 HE1 TYR A 7 3.096 0.955 4.612 1.00 73.22 H new ATOM 0 HE2 TYR A 7 5.152 4.597 5.447 1.00 11.13 H new ATOM 0 HH TYR A 7 2.950 4.421 5.470 1.00 14.40 H new ATOM 107 N PRO A 8 7.936 -1.859 2.751 1.00 52.13 N ATOM 108 CA PRO A 8 7.348 -3.149 2.382 1.00 12.54 C ATOM 109 C PRO A 8 6.153 -3.513 3.257 1.00 14.45 C ATOM 110 O PRO A 8 6.202 -3.427 4.484 1.00 73.14 O ATOM 111 CB PRO A 8 8.495 -4.138 2.605 1.00 62.12 C ATOM 112 CG PRO A 8 9.363 -3.488 3.626 1.00 43.32 C ATOM 113 CD PRO A 8 9.263 -2.009 3.372 1.00 74.11 C ATOM 0 HA PRO A 8 6.963 -3.145 1.362 1.00 12.54 H new ATOM 0 HB2 PRO A 8 8.125 -5.101 2.956 1.00 62.12 H new ATOM 0 HB3 PRO A 8 9.042 -4.324 1.681 1.00 62.12 H new ATOM 0 HG2 PRO A 8 9.031 -3.734 4.635 1.00 43.32 H new ATOM 0 HG3 PRO A 8 10.394 -3.831 3.537 1.00 43.32 H new ATOM 0 HD2 PRO A 8 9.341 -1.436 4.296 1.00 74.11 H new ATOM 0 HD3 PRO A 8 10.057 -1.660 2.712 1.00 74.11 H new ATOM 121 N PRO A 9 5.053 -3.931 2.614 1.00 63.45 N ATOM 122 CA PRO A 9 4.982 -4.036 1.153 1.00 11.45 C ATOM 123 C PRO A 9 4.983 -2.673 0.472 1.00 34.42 C ATOM 124 O PRO A 9 4.255 -1.765 0.878 1.00 43.40 O ATOM 125 CB PRO A 9 3.651 -4.755 0.914 1.00 72.05 C ATOM 126 CG PRO A 9 2.828 -4.436 2.114 1.00 64.22 C ATOM 127 CD PRO A 9 3.793 -4.330 3.262 1.00 14.42 C ATOM 0 HA PRO A 9 5.845 -4.558 0.739 1.00 11.45 H new ATOM 0 HB2 PRO A 9 3.171 -4.405 0.000 1.00 72.05 H new ATOM 0 HB3 PRO A 9 3.795 -5.830 0.807 1.00 72.05 H new ATOM 0 HG2 PRO A 9 2.282 -3.503 1.976 1.00 64.22 H new ATOM 0 HG3 PRO A 9 2.087 -5.214 2.297 1.00 64.22 H new ATOM 0 HD2 PRO A 9 3.467 -3.592 3.994 1.00 14.42 H new ATOM 0 HD3 PRO A 9 3.895 -5.278 3.790 1.00 14.42 H new ATOM 135 N PHE A 10 5.800 -2.535 -0.566 1.00 43.54 N ATOM 136 CA PHE A 10 5.895 -1.281 -1.303 1.00 71.44 C ATOM 137 C PHE A 10 4.546 -0.901 -1.907 1.00 51.30 C ATOM 138 O PHE A 10 4.317 0.253 -2.268 1.00 25.34 O ATOM 139 CB PHE A 10 6.947 -1.392 -2.408 1.00 42.10 C ATOM 140 CG PHE A 10 8.352 -1.503 -1.889 1.00 61.15 C ATOM 141 CD1 PHE A 10 9.081 -0.366 -1.576 1.00 62.44 C ATOM 142 CD2 PHE A 10 8.945 -2.742 -1.715 1.00 64.11 C ATOM 143 CE1 PHE A 10 10.374 -0.464 -1.098 1.00 72.43 C ATOM 144 CE2 PHE A 10 10.238 -2.847 -1.237 1.00 73.33 C ATOM 145 CZ PHE A 10 10.954 -1.706 -0.929 1.00 21.32 C ATOM 0 H PHE A 10 6.406 -3.277 -0.916 1.00 43.54 H new ATOM 0 HA PHE A 10 6.194 -0.500 -0.604 1.00 71.44 H new ATOM 0 HB2 PHE A 10 6.725 -2.264 -3.023 1.00 42.10 H new ATOM 0 HB3 PHE A 10 6.875 -0.518 -3.056 1.00 42.10 H new ATOM 0 HD1 PHE A 10 8.633 0.608 -1.707 1.00 62.44 H new ATOM 0 HD2 PHE A 10 8.391 -3.637 -1.956 1.00 64.11 H new ATOM 0 HE1 PHE A 10 10.930 0.430 -0.857 1.00 72.43 H new ATOM 0 HE2 PHE A 10 10.688 -3.820 -1.104 1.00 73.33 H new ATOM 0 HZ PHE A 10 11.965 -1.785 -0.557 1.00 21.32 H new ATOM 155 N PHE A 11 3.655 -1.882 -2.013 1.00 73.12 N ATOM 156 CA PHE A 11 2.329 -1.653 -2.573 1.00 2.41 C ATOM 157 C PHE A 11 1.250 -1.831 -1.509 1.00 3.11 C ATOM 158 O PHE A 11 1.157 -2.881 -0.874 1.00 3.04 O ATOM 159 CB PHE A 11 2.073 -2.611 -3.740 1.00 72.24 C ATOM 160 CG PHE A 11 2.540 -4.013 -3.477 1.00 12.33 C ATOM 161 CD1 PHE A 11 3.837 -4.394 -3.779 1.00 55.10 C ATOM 162 CD2 PHE A 11 1.680 -4.952 -2.929 1.00 41.31 C ATOM 163 CE1 PHE A 11 4.270 -5.685 -3.537 1.00 65.50 C ATOM 164 CE2 PHE A 11 2.108 -6.244 -2.686 1.00 55.22 C ATOM 165 CZ PHE A 11 3.403 -6.611 -2.992 1.00 74.14 C ATOM 0 H PHE A 11 3.828 -2.843 -1.718 1.00 73.12 H new ATOM 0 HA PHE A 11 2.289 -0.627 -2.938 1.00 2.41 H new ATOM 0 HB2 PHE A 11 1.005 -2.627 -3.959 1.00 72.24 H new ATOM 0 HB3 PHE A 11 2.575 -2.230 -4.629 1.00 72.24 H new ATOM 0 HD1 PHE A 11 4.518 -3.674 -4.209 1.00 55.10 H new ATOM 0 HD2 PHE A 11 0.665 -4.671 -2.689 1.00 41.31 H new ATOM 0 HE1 PHE A 11 5.285 -5.968 -3.774 1.00 65.50 H new ATOM 0 HE2 PHE A 11 1.429 -6.966 -2.257 1.00 55.22 H new ATOM 0 HZ PHE A 11 3.737 -7.621 -2.805 1.00 74.14 H new ATOM 175 N ASP A 12 0.439 -0.796 -1.320 1.00 14.55 N ATOM 176 CA ASP A 12 -0.634 -0.837 -0.332 1.00 72.42 C ATOM 177 C ASP A 12 -1.998 -0.888 -1.014 1.00 63.11 C ATOM 178 O ASP A 12 -2.137 -0.508 -2.177 1.00 74.23 O ATOM 179 CB ASP A 12 -0.555 0.382 0.588 1.00 75.20 C ATOM 180 CG ASP A 12 -1.084 0.092 1.979 1.00 12.23 C ATOM 181 OD1 ASP A 12 -0.525 -0.798 2.653 1.00 53.33 O ATOM 182 OD2 ASP A 12 -2.057 0.756 2.394 1.00 21.04 O ATOM 0 H ASP A 12 0.504 0.081 -1.837 1.00 14.55 H new ATOM 0 HA ASP A 12 -0.512 -1.741 0.265 1.00 72.42 H new ATOM 0 HB2 ASP A 12 0.481 0.714 0.658 1.00 75.20 H new ATOM 0 HB3 ASP A 12 -1.124 1.202 0.150 1.00 75.20 H new ATOM 187 N CYS A 13 -3.002 -1.361 -0.283 1.00 11.31 N ATOM 188 CA CYS A 13 -4.355 -1.463 -0.816 1.00 43.24 C ATOM 189 C CYS A 13 -5.386 -1.437 0.307 1.00 13.11 C ATOM 190 O CYS A 13 -5.156 -1.979 1.389 1.00 54.34 O ATOM 191 CB CYS A 13 -4.507 -2.748 -1.634 1.00 71.13 C ATOM 192 SG CYS A 13 -4.111 -2.556 -3.401 1.00 24.55 S ATOM 0 H CYS A 13 -2.904 -1.680 0.681 1.00 11.31 H new ATOM 0 HA CYS A 13 -4.529 -0.604 -1.464 1.00 43.24 H new ATOM 0 HB2 CYS A 13 -3.860 -3.515 -1.209 1.00 71.13 H new ATOM 0 HB3 CYS A 13 -5.532 -3.107 -1.539 1.00 71.13 H new ATOM 197 N LYS A 14 -6.524 -0.805 0.044 1.00 35.23 N ATOM 198 CA LYS A 14 -7.593 -0.708 1.032 1.00 62.15 C ATOM 199 C LYS A 14 -8.938 -0.462 0.355 1.00 44.21 C ATOM 200 O LYS A 14 -9.523 0.617 0.456 1.00 2.33 O ATOM 201 CB LYS A 14 -7.297 0.417 2.026 1.00 61.44 C ATOM 202 CG LYS A 14 -8.180 0.387 3.261 1.00 1.14 C ATOM 203 CD LYS A 14 -7.428 -0.140 4.472 1.00 60.53 C ATOM 204 CE LYS A 14 -8.369 -0.790 5.473 1.00 52.01 C ATOM 205 NZ LYS A 14 -7.626 -1.471 6.570 1.00 13.03 N ATOM 0 H LYS A 14 -6.731 -0.352 -0.846 1.00 35.23 H new ATOM 0 HA LYS A 14 -7.644 -1.655 1.570 1.00 62.15 H new ATOM 0 HB2 LYS A 14 -6.254 0.352 2.334 1.00 61.44 H new ATOM 0 HB3 LYS A 14 -7.422 1.376 1.524 1.00 61.44 H new ATOM 0 HG2 LYS A 14 -8.549 1.391 3.470 1.00 1.14 H new ATOM 0 HG3 LYS A 14 -9.051 -0.240 3.071 1.00 1.14 H new ATOM 0 HD2 LYS A 14 -6.680 -0.865 4.150 1.00 60.53 H new ATOM 0 HD3 LYS A 14 -6.892 0.678 4.953 1.00 60.53 H new ATOM 0 HE2 LYS A 14 -9.029 -0.033 5.896 1.00 52.01 H new ATOM 0 HE3 LYS A 14 -9.002 -1.513 4.960 1.00 52.01 H new ATOM 0 HZ1 LYS A 14 -8.302 -1.902 7.232 1.00 13.03 H new ATOM 0 HZ2 LYS A 14 -7.015 -2.211 6.168 1.00 13.03 H new ATOM 0 HZ3 LYS A 14 -7.041 -0.776 7.076 1.00 13.03 H new ATOM 219 N PRO A 15 -9.442 -1.486 -0.350 1.00 34.34 N ATOM 220 CA PRO A 15 -10.725 -1.405 -1.054 1.00 22.35 C ATOM 221 C PRO A 15 -11.911 -1.354 -0.097 1.00 50.03 C ATOM 222 O PRO A 15 -11.824 -1.820 1.039 1.00 25.14 O ATOM 223 CB PRO A 15 -10.759 -2.696 -1.878 1.00 74.24 C ATOM 224 CG PRO A 15 -9.879 -3.642 -1.136 1.00 15.11 C ATOM 225 CD PRO A 15 -8.800 -2.800 -0.512 1.00 5.11 C ATOM 0 HA PRO A 15 -10.804 -0.497 -1.652 1.00 22.35 H new ATOM 0 HB2 PRO A 15 -11.774 -3.084 -1.964 1.00 74.24 H new ATOM 0 HB3 PRO A 15 -10.395 -2.529 -2.892 1.00 74.24 H new ATOM 0 HG2 PRO A 15 -10.441 -4.183 -0.375 1.00 15.11 H new ATOM 0 HG3 PRO A 15 -9.453 -4.387 -1.808 1.00 15.11 H new ATOM 0 HD2 PRO A 15 -8.475 -3.209 0.445 1.00 5.11 H new ATOM 0 HD3 PRO A 15 -7.918 -2.740 -1.150 1.00 5.11 H new ATOM 233 N ASN A 16 -13.017 -0.783 -0.562 1.00 73.23 N ATOM 234 CA ASN A 16 -14.220 -0.669 0.254 1.00 71.12 C ATOM 235 C ASN A 16 -15.427 -1.253 -0.473 1.00 34.43 C ATOM 236 O ASN A 16 -15.888 -0.701 -1.473 1.00 0.12 O ATOM 237 CB ASN A 16 -14.484 0.795 0.611 1.00 61.45 C ATOM 238 CG ASN A 16 -15.782 0.980 1.371 1.00 72.20 C ATOM 239 OD1 ASN A 16 -16.859 1.045 0.778 1.00 71.24 O ATOM 240 ND2 ASN A 16 -15.687 1.065 2.694 1.00 60.45 N ATOM 0 H ASN A 16 -13.105 -0.392 -1.500 1.00 73.23 H new ATOM 0 HA ASN A 16 -14.061 -1.236 1.172 1.00 71.12 H new ATOM 0 HB2 ASN A 16 -13.657 1.174 1.212 1.00 61.45 H new ATOM 0 HB3 ASN A 16 -14.513 1.389 -0.302 1.00 61.45 H new ATOM 0 HD21 ASN A 16 -16.527 1.189 3.259 1.00 60.45 H new ATOM 0 HD22 ASN A 16 -14.774 1.006 3.145 1.00 60.45 H new TER 247 ASN A 16