USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=2 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+ -139:sc= 0.143 (180deg=-0.0152) 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.625 4.327 -2.154 1.00 71.01 N ATOM 2 CA GLY A 1 -7.860 2.912 -2.371 1.00 4.51 C ATOM 3 C GLY A 1 -6.583 2.097 -2.308 1.00 0.30 C ATOM 4 O GLY A 1 -6.330 1.400 -1.324 1.00 31.51 O ATOM 0 H1 GLY A 1 -8.377 4.715 -1.549 1.00 71.01 H new ATOM 0 H2 GLY A 1 -6.704 4.459 -1.690 1.00 71.01 H new ATOM 0 H3 GLY A 1 -7.626 4.823 -3.068 1.00 71.01 H new ATOM 0 HA2 GLY A 1 -8.560 2.544 -1.621 1.00 4.51 H new ATOM 0 HA3 GLY A 1 -8.331 2.770 -3.344 1.00 4.51 H new ATOM 8 N CYS A 2 -5.776 2.181 -3.360 1.00 72.35 N ATOM 9 CA CYS A 2 -4.520 1.445 -3.423 1.00 53.44 C ATOM 10 C CYS A 2 -3.396 2.329 -3.958 1.00 13.41 C ATOM 11 O CYS A 2 -3.514 2.914 -5.034 1.00 1.12 O ATOM 12 CB CYS A 2 -4.673 0.206 -4.306 1.00 13.12 C ATOM 13 SG CYS A 2 -6.187 -0.754 -3.982 1.00 4.22 S ATOM 0 H CYS A 2 -5.970 2.753 -4.182 1.00 72.35 H new ATOM 0 HA CYS A 2 -4.262 1.132 -2.411 1.00 53.44 H new ATOM 0 HB2 CYS A 2 -4.668 0.515 -5.351 1.00 13.12 H new ATOM 0 HB3 CYS A 2 -3.807 -0.440 -4.160 1.00 13.12 H new ATOM 18 N TRP A 3 -2.310 2.419 -3.200 1.00 50.12 N ATOM 19 CA TRP A 3 -1.166 3.232 -3.598 1.00 4.25 C ATOM 20 C TRP A 3 0.118 2.716 -2.957 1.00 12.14 C ATOM 21 O TRP A 3 0.103 2.103 -1.888 1.00 75.42 O ATOM 22 CB TRP A 3 -1.392 4.693 -3.212 1.00 73.31 C ATOM 23 CG TRP A 3 -1.496 4.908 -1.732 1.00 11.34 C ATOM 24 CD1 TRP A 3 -0.530 5.404 -0.905 1.00 43.35 C ATOM 25 CD2 TRP A 3 -2.631 4.629 -0.903 1.00 44.31 C ATOM 26 NE1 TRP A 3 -0.993 5.451 0.387 1.00 31.34 N ATOM 27 CE2 TRP A 3 -2.280 4.981 0.415 1.00 71.34 C ATOM 28 CE3 TRP A 3 -3.908 4.117 -1.147 1.00 54.24 C ATOM 29 CZ2 TRP A 3 -3.162 4.838 1.483 1.00 22.22 C ATOM 30 CZ3 TRP A 3 -4.782 3.975 -0.085 1.00 61.23 C ATOM 31 CH2 TRP A 3 -4.406 4.335 1.215 1.00 34.10 C ATOM 0 H TRP A 3 -2.197 1.940 -2.307 1.00 50.12 H new ATOM 0 HA TRP A 3 -1.063 3.163 -4.681 1.00 4.25 H new ATOM 0 HB2 TRP A 3 -0.572 5.295 -3.603 1.00 73.31 H new ATOM 0 HB3 TRP A 3 -2.305 5.050 -3.689 1.00 73.31 H new ATOM 0 HD1 TRP A 3 0.455 5.714 -1.221 1.00 43.35 H new ATOM 0 HE1 TRP A 3 -0.465 5.782 1.194 1.00 31.34 H new ATOM 0 HE3 TRP A 3 -4.207 3.837 -2.146 1.00 54.24 H new ATOM 0 HZ2 TRP A 3 -2.875 5.114 2.487 1.00 22.22 H new ATOM 0 HZ3 TRP A 3 -5.772 3.580 -0.261 1.00 61.23 H new ATOM 0 HH2 TRP A 3 -5.112 4.213 2.023 1.00 34.10 H new ATOM 42 N PRO A 4 1.256 2.968 -3.621 1.00 33.33 N ATOM 43 CA PRO A 4 2.569 2.537 -3.132 1.00 71.44 C ATOM 44 C PRO A 4 3.006 3.309 -1.891 1.00 42.25 C ATOM 45 O PRO A 4 2.589 4.447 -1.676 1.00 62.44 O ATOM 46 CB PRO A 4 3.501 2.840 -4.307 1.00 72.45 C ATOM 47 CG PRO A 4 2.823 3.935 -5.056 1.00 20.42 C ATOM 48 CD PRO A 4 1.348 3.692 -4.900 1.00 15.14 C ATOM 0 HA PRO A 4 2.569 1.490 -2.830 1.00 71.44 H new ATOM 0 HB2 PRO A 4 4.487 3.149 -3.961 1.00 72.45 H new ATOM 0 HB3 PRO A 4 3.645 1.961 -4.935 1.00 72.45 H new ATOM 0 HG2 PRO A 4 3.102 4.911 -4.658 1.00 20.42 H new ATOM 0 HG3 PRO A 4 3.111 3.925 -6.107 1.00 20.42 H new ATOM 0 HD2 PRO A 4 0.787 4.626 -4.874 1.00 15.14 H new ATOM 0 HD3 PRO A 4 0.948 3.103 -5.725 1.00 15.14 H new ATOM 56 N VAL A 5 3.851 2.683 -1.078 1.00 62.11 N ATOM 57 CA VAL A 5 4.347 3.313 0.140 1.00 10.53 C ATOM 58 C VAL A 5 5.841 3.062 0.319 1.00 33.21 C ATOM 59 O VAL A 5 6.379 2.040 -0.105 1.00 53.34 O ATOM 60 CB VAL A 5 3.599 2.795 1.383 1.00 71.14 C ATOM 61 CG1 VAL A 5 2.199 3.387 1.449 1.00 2.52 C ATOM 62 CG2 VAL A 5 3.545 1.275 1.377 1.00 13.41 C ATOM 0 H VAL A 5 4.206 1.741 -1.241 1.00 62.11 H new ATOM 0 HA VAL A 5 4.171 4.384 0.038 1.00 10.53 H new ATOM 0 HB VAL A 5 4.144 3.112 2.272 1.00 71.14 H new ATOM 0 HG11 VAL A 5 1.686 3.010 2.333 1.00 2.52 H new ATOM 0 HG12 VAL A 5 2.266 4.474 1.504 1.00 2.52 H new ATOM 0 HG13 VAL A 5 1.641 3.102 0.557 1.00 2.52 H new ATOM 0 HG21 VAL A 5 3.013 0.926 2.262 1.00 13.41 H new ATOM 0 HG22 VAL A 5 3.024 0.933 0.483 1.00 13.41 H new ATOM 0 HG23 VAL A 5 4.559 0.875 1.382 1.00 13.41 H new ATOM 72 N PRO A 6 6.528 4.019 0.962 1.00 11.42 N ATOM 73 CA PRO A 6 7.969 3.925 1.213 1.00 24.51 C ATOM 74 C PRO A 6 8.310 2.851 2.241 1.00 20.31 C ATOM 75 O PRO A 6 9.044 3.104 3.197 1.00 23.14 O ATOM 76 CB PRO A 6 8.326 5.313 1.750 1.00 54.31 C ATOM 77 CG PRO A 6 7.058 5.829 2.339 1.00 45.41 C ATOM 78 CD PRO A 6 5.950 5.264 1.494 1.00 4.21 C ATOM 0 HA PRO A 6 8.522 3.645 0.316 1.00 24.51 H new ATOM 0 HB2 PRO A 6 9.116 5.257 2.499 1.00 54.31 H new ATOM 0 HB3 PRO A 6 8.687 5.965 0.954 1.00 54.31 H new ATOM 0 HG2 PRO A 6 6.955 5.516 3.378 1.00 45.41 H new ATOM 0 HG3 PRO A 6 7.039 6.919 2.330 1.00 45.41 H new ATOM 0 HD2 PRO A 6 5.054 5.071 2.083 1.00 4.21 H new ATOM 0 HD3 PRO A 6 5.665 5.948 0.695 1.00 4.21 H new ATOM 86 N TYR A 7 7.774 1.653 2.038 1.00 0.03 N ATOM 87 CA TYR A 7 8.019 0.541 2.949 1.00 45.14 C ATOM 88 C TYR A 7 7.155 -0.663 2.586 1.00 61.34 C ATOM 89 O TYR A 7 6.066 -0.531 2.027 1.00 33.54 O ATOM 90 CB TYR A 7 7.743 0.966 4.392 1.00 21.34 C ATOM 91 CG TYR A 7 6.493 1.801 4.548 1.00 62.32 C ATOM 92 CD1 TYR A 7 5.232 1.224 4.458 1.00 62.43 C ATOM 93 CD2 TYR A 7 6.572 3.169 4.784 1.00 3.11 C ATOM 94 CE1 TYR A 7 4.086 1.984 4.598 1.00 55.53 C ATOM 95 CE2 TYR A 7 5.432 3.936 4.927 1.00 54.11 C ATOM 96 CZ TYR A 7 4.192 3.339 4.833 1.00 53.23 C ATOM 97 OH TYR A 7 3.054 4.100 4.974 1.00 53.33 O ATOM 0 H TYR A 7 7.167 1.427 1.250 1.00 0.03 H new ATOM 0 HA TYR A 7 9.066 0.253 2.856 1.00 45.14 H new ATOM 0 HB2 TYR A 7 7.655 0.075 5.014 1.00 21.34 H new ATOM 0 HB3 TYR A 7 8.597 1.532 4.765 1.00 21.34 H new ATOM 0 HD1 TYR A 7 5.146 0.163 4.275 1.00 62.43 H new ATOM 0 HD2 TYR A 7 7.541 3.640 4.857 1.00 3.11 H new ATOM 0 HE1 TYR A 7 3.114 1.520 4.524 1.00 55.53 H new ATOM 0 HE2 TYR A 7 5.511 4.997 5.111 1.00 54.11 H new ATOM 0 HH TYR A 7 3.303 5.034 5.136 1.00 53.33 H new ATOM 107 N PRO A 8 7.651 -1.865 2.911 1.00 64.02 N ATOM 108 CA PRO A 8 6.940 -3.117 2.630 1.00 55.15 C ATOM 109 C PRO A 8 5.699 -3.285 3.498 1.00 74.41 C ATOM 110 O PRO A 8 5.734 -3.107 4.716 1.00 15.15 O ATOM 111 CB PRO A 8 7.975 -4.195 2.963 1.00 61.33 C ATOM 112 CG PRO A 8 8.886 -3.552 3.950 1.00 55.22 C ATOM 113 CD PRO A 8 8.943 -2.097 3.578 1.00 41.23 C ATOM 0 HA PRO A 8 6.577 -3.158 1.603 1.00 55.15 H new ATOM 0 HB2 PRO A 8 7.501 -5.083 3.381 1.00 61.33 H new ATOM 0 HB3 PRO A 8 8.517 -4.512 2.072 1.00 61.33 H new ATOM 0 HG2 PRO A 8 8.513 -3.680 4.966 1.00 55.22 H new ATOM 0 HG3 PRO A 8 9.878 -4.002 3.916 1.00 55.22 H new ATOM 0 HD2 PRO A 8 9.062 -1.462 4.456 1.00 41.23 H new ATOM 0 HD3 PRO A 8 9.782 -1.884 2.915 1.00 41.23 H new ATOM 121 N PRO A 9 4.572 -3.636 2.859 1.00 52.21 N ATOM 122 CA PRO A 9 4.518 -3.850 1.410 1.00 72.13 C ATOM 123 C PRO A 9 4.673 -2.551 0.627 1.00 63.42 C ATOM 124 O PRO A 9 4.034 -1.546 0.939 1.00 72.45 O ATOM 125 CB PRO A 9 3.123 -4.442 1.191 1.00 42.51 C ATOM 126 CG PRO A 9 2.316 -3.947 2.341 1.00 31.03 C ATOM 127 CD PRO A 9 3.265 -3.851 3.503 1.00 51.12 C ATOM 0 HA PRO A 9 5.328 -4.491 1.062 1.00 72.13 H new ATOM 0 HB2 PRO A 9 2.699 -4.116 0.241 1.00 42.51 H new ATOM 0 HB3 PRO A 9 3.154 -5.531 1.169 1.00 42.51 H new ATOM 0 HG2 PRO A 9 1.873 -2.976 2.118 1.00 31.03 H new ATOM 0 HG3 PRO A 9 1.495 -4.628 2.563 1.00 31.03 H new ATOM 0 HD2 PRO A 9 3.004 -3.028 4.168 1.00 51.12 H new ATOM 0 HD3 PRO A 9 3.258 -4.760 4.104 1.00 51.12 H new ATOM 135 N PHE A 10 5.526 -2.578 -0.392 1.00 31.12 N ATOM 136 CA PHE A 10 5.765 -1.402 -1.221 1.00 31.03 C ATOM 137 C PHE A 10 4.475 -0.936 -1.889 1.00 51.13 C ATOM 138 O PHE A 10 4.374 0.205 -2.340 1.00 74.32 O ATOM 139 CB PHE A 10 6.822 -1.707 -2.283 1.00 2.43 C ATOM 140 CG PHE A 10 8.199 -1.917 -1.718 1.00 71.50 C ATOM 141 CD1 PHE A 10 9.014 -0.835 -1.429 1.00 52.04 C ATOM 142 CD2 PHE A 10 8.675 -3.194 -1.475 1.00 5.41 C ATOM 143 CE1 PHE A 10 10.281 -1.022 -0.908 1.00 2.41 C ATOM 144 CE2 PHE A 10 9.941 -3.389 -0.954 1.00 61.21 C ATOM 145 CZ PHE A 10 10.745 -2.302 -0.671 1.00 23.31 C ATOM 0 H PHE A 10 6.063 -3.401 -0.664 1.00 31.12 H new ATOM 0 HA PHE A 10 6.129 -0.602 -0.576 1.00 31.03 H new ATOM 0 HB2 PHE A 10 6.524 -2.599 -2.834 1.00 2.43 H new ATOM 0 HB3 PHE A 10 6.853 -0.886 -2.999 1.00 2.43 H new ATOM 0 HD1 PHE A 10 8.655 0.167 -1.613 1.00 52.04 H new ATOM 0 HD2 PHE A 10 8.051 -4.047 -1.695 1.00 5.41 H new ATOM 0 HE1 PHE A 10 10.907 -0.170 -0.687 1.00 2.41 H new ATOM 0 HE2 PHE A 10 10.301 -4.390 -0.769 1.00 61.21 H new ATOM 0 HZ PHE A 10 11.735 -2.452 -0.265 1.00 23.31 H new ATOM 155 N PHE A 11 3.492 -1.828 -1.950 1.00 71.45 N ATOM 156 CA PHE A 11 2.208 -1.510 -2.565 1.00 45.23 C ATOM 157 C PHE A 11 1.070 -1.668 -1.562 1.00 54.11 C ATOM 158 O PHE A 11 0.889 -2.735 -0.975 1.00 4.02 O ATOM 159 CB PHE A 11 1.963 -2.410 -3.778 1.00 22.33 C ATOM 160 CG PHE A 11 2.351 -3.843 -3.549 1.00 41.04 C ATOM 161 CD1 PHE A 11 1.447 -4.743 -3.009 1.00 75.54 C ATOM 162 CD2 PHE A 11 3.622 -4.290 -3.874 1.00 60.32 C ATOM 163 CE1 PHE A 11 1.801 -6.061 -2.798 1.00 41.55 C ATOM 164 CE2 PHE A 11 3.982 -5.607 -3.666 1.00 4.41 C ATOM 165 CZ PHE A 11 3.072 -6.494 -3.125 1.00 63.40 C ATOM 0 H PHE A 11 3.560 -2.777 -1.581 1.00 71.45 H new ATOM 0 HA PHE A 11 2.238 -0.471 -2.892 1.00 45.23 H new ATOM 0 HB2 PHE A 11 0.907 -2.366 -4.046 1.00 22.33 H new ATOM 0 HB3 PHE A 11 2.524 -2.021 -4.628 1.00 22.33 H new ATOM 0 HD1 PHE A 11 0.453 -4.410 -2.750 1.00 75.54 H new ATOM 0 HD2 PHE A 11 4.339 -3.601 -4.295 1.00 60.32 H new ATOM 0 HE1 PHE A 11 1.086 -6.752 -2.378 1.00 41.55 H new ATOM 0 HE2 PHE A 11 4.975 -5.943 -3.926 1.00 4.41 H new ATOM 0 HZ PHE A 11 3.353 -7.523 -2.958 1.00 63.40 H new ATOM 175 N ASP A 12 0.308 -0.597 -1.368 1.00 15.24 N ATOM 176 CA ASP A 12 -0.814 -0.617 -0.436 1.00 52.01 C ATOM 177 C ASP A 12 -2.140 -0.722 -1.182 1.00 41.21 C ATOM 178 O ASP A 12 -2.284 -0.202 -2.288 1.00 24.42 O ATOM 179 CB ASP A 12 -0.802 0.642 0.434 1.00 30.33 C ATOM 180 CG ASP A 12 -1.397 0.402 1.808 1.00 30.12 C ATOM 181 OD1 ASP A 12 -1.332 -0.749 2.290 1.00 64.10 O ATOM 182 OD2 ASP A 12 -1.926 1.364 2.401 1.00 32.31 O ATOM 0 H ASP A 12 0.446 0.295 -1.843 1.00 15.24 H new ATOM 0 HA ASP A 12 -0.708 -1.494 0.203 1.00 52.01 H new ATOM 0 HB2 ASP A 12 0.223 0.996 0.542 1.00 30.33 H new ATOM 0 HB3 ASP A 12 -1.361 1.432 -0.068 1.00 30.33 H new ATOM 187 N CYS A 13 -3.105 -1.400 -0.570 1.00 62.42 N ATOM 188 CA CYS A 13 -4.419 -1.575 -1.177 1.00 32.14 C ATOM 189 C CYS A 13 -5.452 -1.981 -0.129 1.00 24.24 C ATOM 190 O CYS A 13 -5.285 -2.983 0.567 1.00 34.02 O ATOM 191 CB CYS A 13 -4.357 -2.631 -2.282 1.00 64.13 C ATOM 192 SG CYS A 13 -5.771 -2.591 -3.430 1.00 64.32 S ATOM 0 H CYS A 13 -3.002 -1.837 0.346 1.00 62.42 H new ATOM 0 HA CYS A 13 -4.721 -0.622 -1.611 1.00 32.14 H new ATOM 0 HB2 CYS A 13 -3.437 -2.493 -2.851 1.00 64.13 H new ATOM 0 HB3 CYS A 13 -4.303 -3.618 -1.823 1.00 64.13 H new ATOM 197 N LYS A 14 -6.519 -1.197 -0.023 1.00 61.53 N ATOM 198 CA LYS A 14 -7.580 -1.474 0.937 1.00 71.32 C ATOM 199 C LYS A 14 -8.925 -1.626 0.233 1.00 51.15 C ATOM 200 O LYS A 14 -9.797 -0.760 0.315 1.00 72.01 O ATOM 201 CB LYS A 14 -7.661 -0.353 1.977 1.00 52.22 C ATOM 202 CG LYS A 14 -8.480 -0.718 3.203 1.00 42.21 C ATOM 203 CD LYS A 14 -7.592 -1.010 4.400 1.00 12.04 C ATOM 204 CE LYS A 14 -8.357 -0.870 5.708 1.00 4.20 C ATOM 205 NZ LYS A 14 -9.281 -2.017 5.935 1.00 62.44 N ATOM 0 H LYS A 14 -6.672 -0.364 -0.591 1.00 61.53 H new ATOM 0 HA LYS A 14 -7.345 -2.412 1.440 1.00 71.32 H new ATOM 0 HB2 LYS A 14 -6.652 -0.087 2.291 1.00 52.22 H new ATOM 0 HB3 LYS A 14 -8.094 0.532 1.512 1.00 52.22 H new ATOM 0 HG2 LYS A 14 -9.160 0.099 3.444 1.00 42.21 H new ATOM 0 HG3 LYS A 14 -9.095 -1.591 2.984 1.00 42.21 H new ATOM 0 HD2 LYS A 14 -7.190 -2.020 4.319 1.00 12.04 H new ATOM 0 HD3 LYS A 14 -6.742 -0.327 4.399 1.00 12.04 H new ATOM 0 HE2 LYS A 14 -7.651 -0.802 6.536 1.00 4.20 H new ATOM 0 HE3 LYS A 14 -8.927 0.059 5.698 1.00 4.20 H new ATOM 0 HZ1 LYS A 14 -9.784 -1.885 6.836 1.00 62.44 H new ATOM 0 HZ2 LYS A 14 -9.970 -2.067 5.158 1.00 62.44 H new ATOM 0 HZ3 LYS A 14 -8.735 -2.901 5.970 1.00 62.44 H new ATOM 219 N PRO A 15 -9.100 -2.752 -0.473 1.00 62.22 N ATOM 220 CA PRO A 15 -10.337 -3.044 -1.203 1.00 33.24 C ATOM 221 C PRO A 15 -11.508 -3.332 -0.269 1.00 53.11 C ATOM 222 O PRO A 15 -11.315 -3.754 0.871 1.00 53.22 O ATOM 223 CB PRO A 15 -9.983 -4.291 -2.016 1.00 32.55 C ATOM 224 CG PRO A 15 -8.885 -4.943 -1.250 1.00 43.50 C ATOM 225 CD PRO A 15 -8.104 -3.827 -0.613 1.00 61.10 C ATOM 0 HA PRO A 15 -10.660 -2.199 -1.811 1.00 33.24 H new ATOM 0 HB2 PRO A 15 -10.842 -4.954 -2.118 1.00 32.55 H new ATOM 0 HB3 PRO A 15 -9.661 -4.028 -3.024 1.00 32.55 H new ATOM 0 HG2 PRO A 15 -9.285 -5.620 -0.495 1.00 43.50 H new ATOM 0 HG3 PRO A 15 -8.250 -5.538 -1.907 1.00 43.50 H new ATOM 0 HD2 PRO A 15 -7.694 -4.123 0.352 1.00 61.10 H new ATOM 0 HD3 PRO A 15 -7.264 -3.518 -1.235 1.00 61.10 H new ATOM 233 N ASN A 16 -12.721 -3.102 -0.758 1.00 64.40 N ATOM 234 CA ASN A 16 -13.923 -3.337 0.034 1.00 71.40 C ATOM 235 C ASN A 16 -13.917 -2.480 1.297 1.00 25.44 C ATOM 236 O ASN A 16 -14.466 -1.379 1.313 1.00 72.14 O ATOM 237 CB ASN A 16 -14.031 -4.817 0.408 1.00 31.41 C ATOM 238 CG ASN A 16 -15.462 -5.243 0.670 1.00 15.11 C ATOM 239 OD1 ASN A 16 -16.159 -5.709 -0.232 1.00 42.15 O ATOM 240 ND2 ASN A 16 -15.908 -5.086 1.911 1.00 73.35 N ATOM 0 H ASN A 16 -12.899 -2.753 -1.700 1.00 64.40 H new ATOM 0 HA ASN A 16 -14.787 -3.058 -0.569 1.00 71.40 H new ATOM 0 HB2 ASN A 16 -13.616 -5.424 -0.397 1.00 31.41 H new ATOM 0 HB3 ASN A 16 -13.429 -5.010 1.296 1.00 31.41 H new ATOM 0 HD21 ASN A 16 -16.863 -5.356 2.148 1.00 73.35 H new ATOM 0 HD22 ASN A 16 -15.296 -4.696 2.627 1.00 73.35 H new TER 247 ASN A 16