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= -0.223 X(o=-0.22,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.965 4.262 -2.714 1.00 74.23 N ATOM 2 CA GLY A 1 -8.128 2.821 -2.763 1.00 62.04 C ATOM 3 C GLY A 1 -6.813 2.083 -2.605 1.00 65.22 C ATOM 4 O GLY A 1 -6.526 1.530 -1.543 1.00 20.21 O ATOM 0 H1 GLY A 1 -8.892 4.720 -2.827 1.00 74.23 H new ATOM 0 H2 GLY A 1 -7.553 4.534 -1.798 1.00 74.23 H new ATOM 0 H3 GLY A 1 -7.333 4.566 -3.482 1.00 74.23 H new ATOM 0 HA2 GLY A 1 -8.813 2.509 -1.975 1.00 62.04 H new ATOM 0 HA3 GLY A 1 -8.586 2.542 -3.712 1.00 62.04 H new ATOM 8 N CYS A 2 -6.011 2.073 -3.665 1.00 53.24 N ATOM 9 CA CYS A 2 -4.719 1.396 -3.640 1.00 32.31 C ATOM 10 C CYS A 2 -3.596 2.354 -4.023 1.00 64.53 C ATOM 11 O CYS A 2 -3.749 3.178 -4.926 1.00 15.14 O ATOM 12 CB CYS A 2 -4.730 0.198 -4.592 1.00 35.43 C ATOM 13 SG CYS A 2 -5.669 -1.235 -3.972 1.00 64.14 S ATOM 0 H CYS A 2 -6.233 2.526 -4.552 1.00 53.24 H new ATOM 0 HA CYS A 2 -4.541 1.043 -2.624 1.00 32.31 H new ATOM 0 HB2 CYS A 2 -5.153 0.510 -5.547 1.00 35.43 H new ATOM 0 HB3 CYS A 2 -3.702 -0.110 -4.784 1.00 35.43 H new ATOM 18 N TRP A 3 -2.467 2.240 -3.333 1.00 31.40 N ATOM 19 CA TRP A 3 -1.317 3.096 -3.602 1.00 13.02 C ATOM 20 C TRP A 3 -0.068 2.563 -2.907 1.00 73.44 C ATOM 21 O TRP A 3 -0.139 1.912 -1.865 1.00 72.40 O ATOM 22 CB TRP A 3 -1.601 4.526 -3.141 1.00 61.42 C ATOM 23 CG TRP A 3 -1.633 4.675 -1.650 1.00 12.20 C ATOM 24 CD1 TRP A 3 -0.635 5.158 -0.853 1.00 43.51 C ATOM 25 CD2 TRP A 3 -2.717 4.336 -0.778 1.00 63.55 C ATOM 26 NE1 TRP A 3 -1.033 5.140 0.462 1.00 23.03 N ATOM 27 CE2 TRP A 3 -2.307 4.642 0.534 1.00 11.45 C ATOM 28 CE3 TRP A 3 -3.995 3.808 -0.979 1.00 32.42 C ATOM 29 CZ2 TRP A 3 -3.129 4.433 1.638 1.00 11.10 C ATOM 30 CZ3 TRP A 3 -4.811 3.602 0.117 1.00 52.33 C ATOM 31 CH2 TRP A 3 -4.376 3.915 1.413 1.00 64.01 C ATOM 0 H TRP A 3 -2.323 1.564 -2.583 1.00 31.40 H new ATOM 0 HA TRP A 3 -1.140 3.097 -4.677 1.00 13.02 H new ATOM 0 HB2 TRP A 3 -0.838 5.190 -3.549 1.00 61.42 H new ATOM 0 HB3 TRP A 3 -2.558 4.849 -3.552 1.00 61.42 H new ATOM 0 HD1 TRP A 3 0.326 5.503 -1.205 1.00 43.51 H new ATOM 0 HE1 TRP A 3 -0.471 5.448 1.256 1.00 23.03 H new ATOM 0 HE3 TRP A 3 -4.339 3.565 -1.974 1.00 32.42 H new ATOM 0 HZ2 TRP A 3 -2.795 4.671 2.637 1.00 11.10 H new ATOM 0 HZ3 TRP A 3 -5.800 3.193 -0.027 1.00 52.33 H new ATOM 0 HH2 TRP A 3 -5.037 3.744 2.249 1.00 64.01 H new ATOM 42 N PRO A 4 1.104 2.845 -3.496 1.00 31.43 N ATOM 43 CA PRO A 4 2.390 2.405 -2.949 1.00 4.42 C ATOM 44 C PRO A 4 2.752 3.131 -1.659 1.00 71.32 C ATOM 45 O PRO A 4 2.192 4.184 -1.349 1.00 63.14 O ATOM 46 CB PRO A 4 3.386 2.756 -4.058 1.00 23.24 C ATOM 47 CG PRO A 4 2.743 3.874 -4.804 1.00 42.12 C ATOM 48 CD PRO A 4 1.262 3.618 -4.740 1.00 4.45 C ATOM 0 HA PRO A 4 2.379 1.347 -2.685 1.00 4.42 H new ATOM 0 HB2 PRO A 4 4.349 3.058 -3.645 1.00 23.24 H new ATOM 0 HB3 PRO A 4 3.572 1.901 -4.708 1.00 23.24 H new ATOM 0 HG2 PRO A 4 2.992 4.836 -4.356 1.00 42.12 H new ATOM 0 HG3 PRO A 4 3.089 3.904 -5.837 1.00 42.12 H new ATOM 0 HD2 PRO A 4 0.694 4.548 -4.710 1.00 4.45 H new ATOM 0 HD3 PRO A 4 0.913 3.059 -5.608 1.00 4.45 H new ATOM 56 N VAL A 5 3.690 2.564 -0.909 1.00 54.35 N ATOM 57 CA VAL A 5 4.129 3.160 0.348 1.00 74.20 C ATOM 58 C VAL A 5 5.638 3.039 0.518 1.00 71.03 C ATOM 59 O VAL A 5 6.269 2.098 0.034 1.00 61.34 O ATOM 60 CB VAL A 5 3.432 2.500 1.554 1.00 40.35 C ATOM 61 CG1 VAL A 5 1.985 2.956 1.651 1.00 21.54 C ATOM 62 CG2 VAL A 5 3.519 0.985 1.454 1.00 21.22 C ATOM 0 H VAL A 5 4.162 1.692 -1.149 1.00 54.35 H new ATOM 0 HA VAL A 5 3.856 4.215 0.311 1.00 74.20 H new ATOM 0 HB VAL A 5 3.945 2.811 2.464 1.00 40.35 H new ATOM 0 HG11 VAL A 5 1.510 2.479 2.508 1.00 21.54 H new ATOM 0 HG12 VAL A 5 1.952 4.039 1.773 1.00 21.54 H new ATOM 0 HG13 VAL A 5 1.454 2.678 0.741 1.00 21.54 H new ATOM 0 HG21 VAL A 5 3.022 0.535 2.313 1.00 21.22 H new ATOM 0 HG22 VAL A 5 3.032 0.652 0.537 1.00 21.22 H new ATOM 0 HG23 VAL A 5 4.566 0.681 1.440 1.00 21.22 H new ATOM 72 N PRO A 6 6.235 4.012 1.222 1.00 31.42 N ATOM 73 CA PRO A 6 7.679 4.037 1.473 1.00 52.04 C ATOM 74 C PRO A 6 8.119 2.938 2.433 1.00 54.44 C ATOM 75 O PRO A 6 8.824 3.198 3.409 1.00 44.50 O ATOM 76 CB PRO A 6 7.907 5.415 2.097 1.00 71.43 C ATOM 77 CG PRO A 6 6.598 5.775 2.711 1.00 64.43 C ATOM 78 CD PRO A 6 5.545 5.164 1.828 1.00 45.02 C ATOM 0 HA PRO A 6 8.254 3.866 0.563 1.00 52.04 H new ATOM 0 HB2 PRO A 6 8.700 5.385 2.845 1.00 71.43 H new ATOM 0 HB3 PRO A 6 8.206 6.145 1.345 1.00 71.43 H new ATOM 0 HG2 PRO A 6 6.525 5.391 3.728 1.00 64.43 H new ATOM 0 HG3 PRO A 6 6.479 6.857 2.770 1.00 64.43 H new ATOM 0 HD2 PRO A 6 4.671 4.853 2.401 1.00 45.02 H new ATOM 0 HD3 PRO A 6 5.197 5.867 1.072 1.00 45.02 H new ATOM 86 N TYR A 7 7.700 1.709 2.153 1.00 23.42 N ATOM 87 CA TYR A 7 8.049 0.570 2.993 1.00 70.44 C ATOM 88 C TYR A 7 7.299 -0.683 2.552 1.00 72.10 C ATOM 89 O TYR A 7 6.190 -0.619 2.022 1.00 15.01 O ATOM 90 CB TYR A 7 7.736 0.878 4.459 1.00 3.42 C ATOM 91 CG TYR A 7 6.413 1.581 4.661 1.00 63.22 C ATOM 92 CD1 TYR A 7 5.212 0.896 4.528 1.00 13.01 C ATOM 93 CD2 TYR A 7 6.365 2.931 4.986 1.00 42.23 C ATOM 94 CE1 TYR A 7 4.001 1.536 4.712 1.00 43.32 C ATOM 95 CE2 TYR A 7 5.159 3.578 5.174 1.00 63.42 C ATOM 96 CZ TYR A 7 3.980 2.876 5.034 1.00 74.20 C ATOM 97 OH TYR A 7 2.776 3.517 5.219 1.00 4.32 O ATOM 0 H TYR A 7 7.117 1.476 1.349 1.00 23.42 H new ATOM 0 HA TYR A 7 9.118 0.386 2.887 1.00 70.44 H new ATOM 0 HB2 TYR A 7 7.733 -0.054 5.025 1.00 3.42 H new ATOM 0 HB3 TYR A 7 8.533 1.497 4.870 1.00 3.42 H new ATOM 0 HD1 TYR A 7 5.225 -0.154 4.277 1.00 13.01 H new ATOM 0 HD2 TYR A 7 7.286 3.484 5.094 1.00 42.23 H new ATOM 0 HE1 TYR A 7 3.076 0.989 4.604 1.00 43.32 H new ATOM 0 HE2 TYR A 7 5.139 4.627 5.429 1.00 63.42 H new ATOM 0 HH TYR A 7 2.937 4.458 5.442 1.00 4.32 H new ATOM 107 N PRO A 8 7.918 -1.851 2.777 1.00 62.11 N ATOM 108 CA PRO A 8 7.327 -3.143 2.413 1.00 42.13 C ATOM 109 C PRO A 8 6.129 -3.498 3.285 1.00 30.53 C ATOM 110 O PRO A 8 6.172 -3.405 4.511 1.00 53.21 O ATOM 111 CB PRO A 8 8.471 -4.133 2.646 1.00 3.01 C ATOM 112 CG PRO A 8 9.337 -3.480 3.666 1.00 73.34 C ATOM 113 CD PRO A 8 9.241 -2.002 3.405 1.00 51.12 C ATOM 0 HA PRO A 8 6.945 -3.144 1.392 1.00 42.13 H new ATOM 0 HB2 PRO A 8 8.097 -5.093 3.001 1.00 3.01 H new ATOM 0 HB3 PRO A 8 9.021 -4.326 1.725 1.00 3.01 H new ATOM 0 HG2 PRO A 8 9.002 -3.721 4.675 1.00 73.34 H new ATOM 0 HG3 PRO A 8 10.367 -3.825 3.582 1.00 73.34 H new ATOM 0 HD2 PRO A 8 9.316 -1.426 4.327 1.00 51.12 H new ATOM 0 HD3 PRO A 8 10.039 -1.657 2.748 1.00 51.12 H new ATOM 121 N PRO A 9 5.029 -3.916 2.639 1.00 44.20 N ATOM 122 CA PRO A 9 4.965 -4.031 1.179 1.00 44.23 C ATOM 123 C PRO A 9 4.971 -2.670 0.489 1.00 52.32 C ATOM 124 O PRO A 9 4.245 -1.759 0.887 1.00 54.12 O ATOM 125 CB PRO A 9 3.633 -4.746 0.937 1.00 40.31 C ATOM 126 CG PRO A 9 2.806 -4.419 2.131 1.00 74.24 C ATOM 127 CD PRO A 9 3.766 -4.309 3.284 1.00 32.35 C ATOM 0 HA PRO A 9 5.828 -4.559 0.774 1.00 44.23 H new ATOM 0 HB2 PRO A 9 3.158 -4.399 0.019 1.00 40.31 H new ATOM 0 HB3 PRO A 9 3.774 -5.822 0.836 1.00 40.31 H new ATOM 0 HG2 PRO A 9 2.263 -3.485 1.985 1.00 74.24 H new ATOM 0 HG3 PRO A 9 2.063 -5.195 2.315 1.00 74.24 H new ATOM 0 HD2 PRO A 9 3.438 -3.566 4.011 1.00 32.35 H new ATOM 0 HD3 PRO A 9 3.864 -5.255 3.817 1.00 32.35 H new ATOM 135 N PHE A 10 5.795 -2.540 -0.545 1.00 43.24 N ATOM 136 CA PHE A 10 5.896 -1.290 -1.289 1.00 44.11 C ATOM 137 C PHE A 10 4.550 -0.911 -1.901 1.00 73.44 C ATOM 138 O PHE A 10 4.326 0.242 -2.270 1.00 72.12 O ATOM 139 CB PHE A 10 6.953 -1.411 -2.389 1.00 71.35 C ATOM 140 CG PHE A 10 8.356 -1.521 -1.862 1.00 60.53 C ATOM 141 CD1 PHE A 10 8.879 -0.540 -1.036 1.00 31.41 C ATOM 142 CD2 PHE A 10 9.151 -2.607 -2.194 1.00 74.43 C ATOM 143 CE1 PHE A 10 10.169 -0.638 -0.551 1.00 31.12 C ATOM 144 CE2 PHE A 10 10.442 -2.711 -1.712 1.00 62.20 C ATOM 145 CZ PHE A 10 10.951 -1.726 -0.889 1.00 33.10 C ATOM 0 H PHE A 10 6.402 -3.285 -0.887 1.00 43.24 H new ATOM 0 HA PHE A 10 6.193 -0.505 -0.594 1.00 44.11 H new ATOM 0 HB2 PHE A 10 6.733 -2.287 -2.999 1.00 71.35 H new ATOM 0 HB3 PHE A 10 6.886 -0.542 -3.043 1.00 71.35 H new ATOM 0 HD1 PHE A 10 8.271 0.312 -0.768 1.00 31.41 H new ATOM 0 HD2 PHE A 10 8.757 -3.381 -2.837 1.00 74.43 H new ATOM 0 HE1 PHE A 10 10.566 0.134 0.091 1.00 31.12 H new ATOM 0 HE2 PHE A 10 11.052 -3.561 -1.979 1.00 62.20 H new ATOM 0 HZ PHE A 10 11.959 -1.806 -0.510 1.00 33.10 H new ATOM 155 N PHE A 11 3.657 -1.890 -2.005 1.00 44.33 N ATOM 156 CA PHE A 11 2.335 -1.661 -2.573 1.00 23.41 C ATOM 157 C PHE A 11 1.251 -1.830 -1.512 1.00 25.42 C ATOM 158 O PHE A 11 1.151 -2.876 -0.873 1.00 2.25 O ATOM 159 CB PHE A 11 2.082 -2.623 -3.735 1.00 33.43 C ATOM 160 CG PHE A 11 2.544 -4.026 -3.463 1.00 44.21 C ATOM 161 CD1 PHE A 11 1.693 -4.948 -2.878 1.00 1.55 C ATOM 162 CD2 PHE A 11 3.830 -4.422 -3.793 1.00 41.13 C ATOM 163 CE1 PHE A 11 2.116 -6.240 -2.626 1.00 14.41 C ATOM 164 CE2 PHE A 11 4.258 -5.712 -3.544 1.00 43.55 C ATOM 165 CZ PHE A 11 3.400 -6.622 -2.960 1.00 42.51 C ATOM 0 H PHE A 11 3.826 -2.850 -1.703 1.00 44.33 H new ATOM 0 HA PHE A 11 2.299 -0.637 -2.945 1.00 23.41 H new ATOM 0 HB2 PHE A 11 1.015 -2.637 -3.959 1.00 33.43 H new ATOM 0 HB3 PHE A 11 2.589 -2.248 -4.624 1.00 33.43 H new ATOM 0 HD1 PHE A 11 0.687 -4.655 -2.615 1.00 1.55 H new ATOM 0 HD2 PHE A 11 4.506 -3.714 -4.250 1.00 41.13 H new ATOM 0 HE1 PHE A 11 1.443 -6.950 -2.168 1.00 14.41 H new ATOM 0 HE2 PHE A 11 5.263 -6.008 -3.806 1.00 43.55 H new ATOM 0 HZ PHE A 11 3.732 -7.631 -2.765 1.00 42.51 H new ATOM 175 N ASP A 12 0.441 -0.792 -1.332 1.00 60.11 N ATOM 176 CA ASP A 12 -0.636 -0.824 -0.350 1.00 34.41 C ATOM 177 C ASP A 12 -1.997 -0.875 -1.038 1.00 54.01 C ATOM 178 O ASP A 12 -2.130 -0.500 -2.202 1.00 31.52 O ATOM 179 CB ASP A 12 -0.558 0.400 0.565 1.00 5.02 C ATOM 180 CG ASP A 12 -1.094 0.118 1.955 1.00 63.45 C ATOM 181 OD1 ASP A 12 -0.719 -0.920 2.537 1.00 12.25 O ATOM 182 OD2 ASP A 12 -1.888 0.939 2.461 1.00 3.33 O ATOM 0 H ASP A 12 0.510 0.082 -1.854 1.00 60.11 H new ATOM 0 HA ASP A 12 -0.519 -1.725 0.252 1.00 34.41 H new ATOM 0 HB2 ASP A 12 0.478 0.730 0.638 1.00 5.02 H new ATOM 0 HB3 ASP A 12 -1.123 1.219 0.120 1.00 5.02 H new ATOM 187 N CYS A 13 -3.005 -1.343 -0.308 1.00 65.34 N ATOM 188 CA CYS A 13 -4.356 -1.444 -0.847 1.00 4.42 C ATOM 189 C CYS A 13 -5.392 -1.411 0.273 1.00 21.20 C ATOM 190 O CYS A 13 -5.159 -1.926 1.365 1.00 74.13 O ATOM 191 CB CYS A 13 -4.508 -2.733 -1.659 1.00 60.13 C ATOM 192 SG CYS A 13 -4.104 -2.550 -3.426 1.00 40.12 S ATOM 0 H CYS A 13 -2.911 -1.658 0.658 1.00 65.34 H new ATOM 0 HA CYS A 13 -4.525 -0.588 -1.500 1.00 4.42 H new ATOM 0 HB2 CYS A 13 -3.864 -3.500 -1.228 1.00 60.13 H new ATOM 0 HB3 CYS A 13 -5.534 -3.089 -1.567 1.00 60.13 H new ATOM 197 N LYS A 14 -6.538 -0.800 -0.009 1.00 74.30 N ATOM 198 CA LYS A 14 -7.612 -0.699 0.973 1.00 41.10 C ATOM 199 C LYS A 14 -8.977 -0.757 0.293 1.00 51.01 C ATOM 200 O LYS A 14 -9.692 0.241 0.200 1.00 34.34 O ATOM 201 CB LYS A 14 -7.482 0.600 1.770 1.00 32.32 C ATOM 202 CG LYS A 14 -8.316 0.621 3.040 1.00 24.54 C ATOM 203 CD LYS A 14 -9.058 1.938 3.197 1.00 55.31 C ATOM 204 CE LYS A 14 -10.227 1.808 4.160 1.00 13.31 C ATOM 205 NZ LYS A 14 -11.489 1.447 3.456 1.00 60.34 N ATOM 0 H LYS A 14 -6.747 -0.368 -0.909 1.00 74.30 H new ATOM 0 HA LYS A 14 -7.529 -1.545 1.655 1.00 41.10 H new ATOM 0 HB2 LYS A 14 -6.435 0.753 2.031 1.00 32.32 H new ATOM 0 HB3 LYS A 14 -7.779 1.436 1.137 1.00 32.32 H new ATOM 0 HG2 LYS A 14 -9.032 -0.201 3.020 1.00 24.54 H new ATOM 0 HG3 LYS A 14 -7.670 0.461 3.903 1.00 24.54 H new ATOM 0 HD2 LYS A 14 -8.371 2.703 3.559 1.00 55.31 H new ATOM 0 HD3 LYS A 14 -9.422 2.270 2.225 1.00 55.31 H new ATOM 0 HE2 LYS A 14 -9.999 1.049 4.908 1.00 13.31 H new ATOM 0 HE3 LYS A 14 -10.365 2.749 4.693 1.00 13.31 H new ATOM 0 HZ1 LYS A 14 -12.262 1.368 4.147 1.00 60.34 H new ATOM 0 HZ2 LYS A 14 -11.721 2.184 2.760 1.00 60.34 H new ATOM 0 HZ3 LYS A 14 -11.366 0.537 2.968 1.00 60.34 H new ATOM 219 N PRO A 15 -9.348 -1.950 -0.192 1.00 12.32 N ATOM 220 CA PRO A 15 -10.630 -2.166 -0.869 1.00 24.11 C ATOM 221 C PRO A 15 -11.813 -2.078 0.088 1.00 51.40 C ATOM 222 O PRO A 15 -11.768 -2.611 1.196 1.00 1.45 O ATOM 223 CB PRO A 15 -10.500 -3.585 -1.430 1.00 61.20 C ATOM 224 CG PRO A 15 -9.509 -4.255 -0.543 1.00 73.34 C ATOM 225 CD PRO A 15 -8.544 -3.182 -0.116 1.00 42.13 C ATOM 0 HA PRO A 15 -10.823 -1.408 -1.629 1.00 24.11 H new ATOM 0 HB2 PRO A 15 -11.458 -4.105 -1.417 1.00 61.20 H new ATOM 0 HB3 PRO A 15 -10.159 -3.571 -2.465 1.00 61.20 H new ATOM 0 HG2 PRO A 15 -9.999 -4.705 0.320 1.00 73.34 H new ATOM 0 HG3 PRO A 15 -8.993 -5.057 -1.070 1.00 73.34 H new ATOM 0 HD2 PRO A 15 -8.170 -3.356 0.893 1.00 42.13 H new ATOM 0 HD3 PRO A 15 -7.676 -3.137 -0.774 1.00 42.13 H new ATOM 233 N ASN A 16 -12.871 -1.402 -0.346 1.00 22.33 N ATOM 234 CA ASN A 16 -14.067 -1.244 0.473 1.00 22.10 C ATOM 235 C ASN A 16 -15.257 -1.963 -0.156 1.00 3.30 C ATOM 236 O ASN A 16 -15.788 -1.528 -1.177 1.00 1.24 O ATOM 237 CB ASN A 16 -14.393 0.239 0.656 1.00 72.24 C ATOM 238 CG ASN A 16 -15.558 0.463 1.602 1.00 32.40 C ATOM 239 OD1 ASN A 16 -16.509 1.174 1.275 1.00 1.01 O ATOM 240 ND2 ASN A 16 -15.489 -0.145 2.780 1.00 41.14 N ATOM 0 H ASN A 16 -12.925 -0.954 -1.261 1.00 22.33 H new ATOM 0 HA ASN A 16 -13.870 -1.689 1.448 1.00 22.10 H new ATOM 0 HB2 ASN A 16 -13.513 0.757 1.038 1.00 72.24 H new ATOM 0 HB3 ASN A 16 -14.626 0.679 -0.314 1.00 72.24 H new ATOM 0 HD21 ASN A 16 -16.244 -0.032 3.457 1.00 41.14 H new ATOM 0 HD22 ASN A 16 -14.681 -0.725 3.008 1.00 41.14 H new TER 247 ASN A 16