USER MOD reduce.3.24.130724 H: found=0, std=0, add=91, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 91 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 NoAdj-H: A 1 GLY H2 : A 1 GLY N : A 13 ASP C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 13 ASP C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot -171:sc= 0.179 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.149 1.075 0.904 1.00 51.51 N ATOM 2 CA GLY A 1 9.767 0.043 0.093 1.00 61.40 C ATOM 3 C GLY A 1 8.755 -0.746 -0.714 1.00 34.13 C ATOM 4 O GLY A 1 8.534 -0.463 -1.892 1.00 61.55 O ATOM 0 H1 GLY A 1 9.883 1.585 1.436 1.00 51.51 H new ATOM 0 HA2 GLY A 1 10.489 0.501 -0.584 1.00 61.40 H new ATOM 0 HA3 GLY A 1 10.322 -0.638 0.738 1.00 61.40 H new ATOM 8 N ARG A 2 8.138 -1.737 -0.080 1.00 61.10 N ATOM 9 CA ARG A 2 7.146 -2.571 -0.747 1.00 12.34 C ATOM 10 C ARG A 2 5.742 -2.004 -0.555 1.00 14.45 C ATOM 11 O ARG A 2 5.477 -1.237 0.371 1.00 52.25 O ATOM 12 CB ARG A 2 7.207 -4.003 -0.211 1.00 15.13 C ATOM 13 CG ARG A 2 8.300 -4.844 -0.848 1.00 71.42 C ATOM 14 CD ARG A 2 8.019 -6.331 -0.694 1.00 43.22 C ATOM 15 NE ARG A 2 8.003 -6.744 0.706 1.00 60.02 N ATOM 16 CZ ARG A 2 8.141 -8.004 1.103 1.00 51.22 C ATOM 17 NH1 ARG A 2 8.304 -8.970 0.209 1.00 14.11 N ATOM 18 NH2 ARG A 2 8.116 -8.301 2.396 1.00 34.14 N ATOM 0 H ARG A 2 8.308 -1.982 0.895 1.00 61.10 H new ATOM 0 HA ARG A 2 7.374 -2.580 -1.813 1.00 12.34 H new ATOM 0 HB2 ARG A 2 7.365 -3.972 0.867 1.00 15.13 H new ATOM 0 HB3 ARG A 2 6.244 -4.486 -0.378 1.00 15.13 H new ATOM 0 HG2 ARG A 2 8.382 -4.596 -1.906 1.00 71.42 H new ATOM 0 HG3 ARG A 2 9.259 -4.604 -0.389 1.00 71.42 H new ATOM 0 HD2 ARG A 2 7.059 -6.568 -1.152 1.00 43.22 H new ATOM 0 HD3 ARG A 2 8.778 -6.901 -1.231 1.00 43.22 H new ATOM 0 HE ARG A 2 7.879 -6.025 1.419 1.00 60.02 H new ATOM 0 HH11 ARG A 2 8.324 -8.746 -0.786 1.00 14.11 H new ATOM 0 HH12 ARG A 2 8.410 -9.937 0.516 1.00 14.11 H new ATOM 0 HH21 ARG A 2 7.991 -7.561 3.087 1.00 34.14 H new ATOM 0 HH22 ARG A 2 8.222 -9.269 2.699 1.00 34.14 H new ATOM 32 N PRO A 3 4.820 -2.389 -1.450 1.00 61.01 N ATOM 33 CA PRO A 3 3.428 -1.931 -1.401 1.00 22.42 C ATOM 34 C PRO A 3 2.667 -2.519 -0.218 1.00 41.13 C ATOM 35 O PRO A 3 3.036 -3.569 0.311 1.00 14.53 O ATOM 36 CB PRO A 3 2.841 -2.437 -2.720 1.00 61.41 C ATOM 37 CG PRO A 3 3.684 -3.611 -3.084 1.00 74.01 C ATOM 38 CD PRO A 3 5.066 -3.300 -2.580 1.00 4.10 C ATOM 0 HA PRO A 3 3.358 -0.851 -1.275 1.00 22.42 H new ATOM 0 HB2 PRO A 3 1.795 -2.721 -2.605 1.00 61.41 H new ATOM 0 HB3 PRO A 3 2.879 -1.668 -3.491 1.00 61.41 H new ATOM 0 HG2 PRO A 3 3.299 -4.524 -2.629 1.00 74.01 H new ATOM 0 HG3 PRO A 3 3.688 -3.769 -4.162 1.00 74.01 H new ATOM 0 HD2 PRO A 3 5.590 -4.201 -2.263 1.00 4.10 H new ATOM 0 HD3 PRO A 3 5.678 -2.830 -3.350 1.00 4.10 H new ATOM 46 N CYS A 4 1.603 -1.837 0.193 1.00 72.22 N ATOM 47 CA CYS A 4 0.789 -2.292 1.313 1.00 31.20 C ATOM 48 C CYS A 4 -0.652 -2.539 0.874 1.00 12.41 C ATOM 49 O CYS A 4 -1.471 -1.621 0.851 1.00 1.22 O ATOM 50 CB CYS A 4 0.819 -1.262 2.444 1.00 34.15 C ATOM 51 SG CYS A 4 0.562 0.455 1.892 1.00 54.21 S ATOM 0 H CYS A 4 1.285 -0.967 -0.233 1.00 72.22 H new ATOM 0 HA CYS A 4 1.206 -3.232 1.675 1.00 31.20 H new ATOM 0 HB2 CYS A 4 0.050 -1.517 3.174 1.00 34.15 H new ATOM 0 HB3 CYS A 4 1.779 -1.328 2.956 1.00 34.15 H new ATOM 56 N TYR A 5 -0.952 -3.785 0.526 1.00 71.02 N ATOM 57 CA TYR A 5 -2.293 -4.153 0.086 1.00 44.14 C ATOM 58 C TYR A 5 -3.322 -3.869 1.175 1.00 21.14 C ATOM 59 O TYR A 5 -3.315 -4.498 2.233 1.00 32.42 O ATOM 60 CB TYR A 5 -2.338 -5.633 -0.298 1.00 44.14 C ATOM 61 CG TYR A 5 -1.228 -6.050 -1.237 1.00 4.25 C ATOM 62 CD1 TYR A 5 -1.294 -5.760 -2.595 1.00 34.24 C ATOM 63 CD2 TYR A 5 -0.113 -6.732 -0.768 1.00 63.44 C ATOM 64 CE1 TYR A 5 -0.283 -6.137 -3.457 1.00 72.12 C ATOM 65 CE2 TYR A 5 0.904 -7.113 -1.622 1.00 24.13 C ATOM 66 CZ TYR A 5 0.814 -6.813 -2.966 1.00 60.35 C ATOM 67 OH TYR A 5 1.824 -7.192 -3.821 1.00 61.45 O ATOM 0 H TYR A 5 -0.286 -4.557 0.540 1.00 71.02 H new ATOM 0 HA TYR A 5 -2.539 -3.549 -0.787 1.00 44.14 H new ATOM 0 HB2 TYR A 5 -2.282 -6.236 0.608 1.00 44.14 H new ATOM 0 HB3 TYR A 5 -3.298 -5.849 -0.766 1.00 44.14 H new ATOM 0 HD1 TYR A 5 -2.151 -5.230 -2.983 1.00 34.24 H new ATOM 0 HD2 TYR A 5 -0.040 -6.969 0.283 1.00 63.44 H new ATOM 0 HE1 TYR A 5 -0.351 -5.904 -4.509 1.00 72.12 H new ATOM 0 HE2 TYR A 5 1.764 -7.642 -1.240 1.00 24.13 H new ATOM 0 HH TYR A 5 2.523 -7.657 -3.316 1.00 61.45 H new ATOM 77 N THR A 6 -4.208 -2.914 0.907 1.00 51.43 N ATOM 78 CA THR A 6 -5.244 -2.543 1.863 1.00 52.40 C ATOM 79 C THR A 6 -6.365 -1.765 1.184 1.00 32.01 C ATOM 80 O THR A 6 -6.155 -1.126 0.152 1.00 64.03 O ATOM 81 CB THR A 6 -4.670 -1.696 3.013 1.00 62.42 C ATOM 82 OG1 THR A 6 -3.547 -0.938 2.551 1.00 1.11 O ATOM 83 CG2 THR A 6 -4.248 -2.579 4.178 1.00 65.11 C ATOM 0 H THR A 6 -4.228 -2.384 0.036 1.00 51.43 H new ATOM 0 HA THR A 6 -5.645 -3.471 2.271 1.00 52.40 H new ATOM 0 HB THR A 6 -5.449 -1.016 3.357 1.00 62.42 H new ATOM 0 HG1 THR A 6 -3.100 -0.517 3.315 1.00 1.11 H new ATOM 0 HG21 THR A 6 -3.846 -1.958 4.978 1.00 65.11 H new ATOM 0 HG22 THR A 6 -5.112 -3.132 4.547 1.00 65.11 H new ATOM 0 HG23 THR A 6 -3.484 -3.281 3.844 1.00 65.11 H new ATOM 91 N LEU A 7 -7.557 -1.821 1.769 1.00 31.23 N ATOM 92 CA LEU A 7 -8.712 -1.119 1.221 1.00 1.45 C ATOM 93 C LEU A 7 -8.412 0.365 1.038 1.00 5.22 C ATOM 94 O LEU A 7 -8.884 0.991 0.090 1.00 11.13 O ATOM 95 CB LEU A 7 -9.923 -1.297 2.137 1.00 13.52 C ATOM 96 CG LEU A 7 -10.726 -2.584 1.945 1.00 14.32 C ATOM 97 CD1 LEU A 7 -11.753 -2.743 3.055 1.00 33.53 C ATOM 98 CD2 LEU A 7 -11.405 -2.592 0.583 1.00 21.20 C ATOM 0 H LEU A 7 -7.748 -2.345 2.623 1.00 31.23 H new ATOM 0 HA LEU A 7 -8.937 -1.548 0.244 1.00 1.45 H new ATOM 0 HB2 LEU A 7 -9.580 -1.257 3.171 1.00 13.52 H new ATOM 0 HB3 LEU A 7 -10.592 -0.449 1.990 1.00 13.52 H new ATOM 0 HG LEU A 7 -10.038 -3.428 1.990 1.00 14.32 H new ATOM 0 HD11 LEU A 7 -12.315 -3.664 2.902 1.00 33.53 H new ATOM 0 HD12 LEU A 7 -11.244 -2.784 4.018 1.00 33.53 H new ATOM 0 HD13 LEU A 7 -12.437 -1.894 3.042 1.00 33.53 H new ATOM 0 HD21 LEU A 7 -11.972 -3.516 0.464 1.00 21.20 H new ATOM 0 HD22 LEU A 7 -12.080 -1.740 0.508 1.00 21.20 H new ATOM 0 HD23 LEU A 7 -10.650 -2.527 -0.200 1.00 21.20 H new ATOM 110 N GLN A 8 -7.621 0.920 1.951 1.00 34.31 N ATOM 111 CA GLN A 8 -7.257 2.331 1.889 1.00 33.52 C ATOM 112 C GLN A 8 -6.346 2.607 0.698 1.00 21.11 C ATOM 113 O GLN A 8 -6.281 3.731 0.202 1.00 43.05 O ATOM 114 CB GLN A 8 -6.565 2.757 3.186 1.00 0.54 C ATOM 115 CG GLN A 8 -7.514 2.899 4.364 1.00 52.11 C ATOM 116 CD GLN A 8 -6.801 3.289 5.645 1.00 41.52 C ATOM 117 OE1 GLN A 8 -5.706 2.805 5.930 1.00 71.31 O ATOM 118 NE2 GLN A 8 -7.420 4.168 6.423 1.00 2.13 N ATOM 0 H GLN A 8 -7.220 0.415 2.741 1.00 34.31 H new ATOM 0 HA GLN A 8 -8.171 2.912 1.765 1.00 33.52 H new ATOM 0 HB2 GLN A 8 -5.797 2.025 3.435 1.00 0.54 H new ATOM 0 HB3 GLN A 8 -6.058 3.708 3.022 1.00 0.54 H new ATOM 0 HG2 GLN A 8 -8.268 3.650 4.129 1.00 52.11 H new ATOM 0 HG3 GLN A 8 -8.040 1.957 4.518 1.00 52.11 H new ATOM 0 HE21 GLN A 8 -8.327 4.543 6.147 1.00 2.13 H new ATOM 0 HE22 GLN A 8 -6.988 4.468 7.297 1.00 2.13 H new ATOM 127 N SER A 9 -5.644 1.573 0.244 1.00 34.31 N ATOM 128 CA SER A 9 -4.734 1.704 -0.887 1.00 33.11 C ATOM 129 C SER A 9 -3.569 2.627 -0.541 1.00 4.44 C ATOM 130 O SER A 9 -3.196 3.498 -1.328 1.00 11.21 O ATOM 131 CB SER A 9 -5.480 2.243 -2.109 1.00 52.42 C ATOM 132 OG SER A 9 -4.884 1.786 -3.311 1.00 0.51 O ATOM 0 H SER A 9 -5.689 0.635 0.643 1.00 34.31 H new ATOM 0 HA SER A 9 -4.337 0.716 -1.119 1.00 33.11 H new ATOM 0 HB2 SER A 9 -6.522 1.926 -2.072 1.00 52.42 H new ATOM 0 HB3 SER A 9 -5.478 3.333 -2.089 1.00 52.42 H new ATOM 0 HG SER A 9 -5.379 2.142 -4.078 1.00 0.51 H new ATOM 138 N CYS A 10 -2.997 2.430 0.641 1.00 52.01 N ATOM 139 CA CYS A 10 -1.874 3.242 1.094 1.00 62.33 C ATOM 140 C CYS A 10 -0.682 3.096 0.152 1.00 73.11 C ATOM 141 O CYS A 10 -0.517 2.065 -0.502 1.00 15.23 O ATOM 142 CB CYS A 10 -1.468 2.843 2.514 1.00 51.31 C ATOM 143 SG CYS A 10 -1.192 1.056 2.734 1.00 53.11 S ATOM 0 H CYS A 10 -3.293 1.714 1.304 1.00 52.01 H new ATOM 0 HA CYS A 10 -2.189 4.285 1.094 1.00 62.33 H new ATOM 0 HB2 CYS A 10 -0.556 3.376 2.783 1.00 51.31 H new ATOM 0 HB3 CYS A 10 -2.244 3.168 3.207 1.00 51.31 H new ATOM 148 N PHE A 11 0.146 4.133 0.090 1.00 13.34 N ATOM 149 CA PHE A 11 1.323 4.121 -0.772 1.00 55.42 C ATOM 150 C PHE A 11 2.355 3.116 -0.270 1.00 75.21 C ATOM 151 O PHE A 11 2.385 2.756 0.907 1.00 61.55 O ATOM 152 CB PHE A 11 1.946 5.517 -0.841 1.00 54.40 C ATOM 153 CG PHE A 11 1.213 6.456 -1.756 1.00 42.55 C ATOM 154 CD1 PHE A 11 0.131 7.190 -1.298 1.00 71.15 C ATOM 155 CD2 PHE A 11 1.605 6.603 -3.077 1.00 44.50 C ATOM 156 CE1 PHE A 11 -0.545 8.054 -2.137 1.00 31.14 C ATOM 157 CE2 PHE A 11 0.934 7.467 -3.922 1.00 71.02 C ATOM 158 CZ PHE A 11 -0.144 8.192 -3.452 1.00 23.10 C ATOM 0 H PHE A 11 0.024 4.992 0.626 1.00 13.34 H new ATOM 0 HA PHE A 11 1.007 3.822 -1.771 1.00 55.42 H new ATOM 0 HB2 PHE A 11 1.971 5.945 0.161 1.00 54.40 H new ATOM 0 HB3 PHE A 11 2.979 5.429 -1.176 1.00 54.40 H new ATOM 0 HD1 PHE A 11 -0.188 7.085 -0.272 1.00 71.15 H new ATOM 0 HD2 PHE A 11 2.445 6.036 -3.451 1.00 44.50 H new ATOM 0 HE1 PHE A 11 -1.386 8.621 -1.766 1.00 31.14 H new ATOM 0 HE2 PHE A 11 1.252 7.575 -4.948 1.00 71.02 H new ATOM 0 HZ PHE A 11 -0.672 8.865 -4.111 1.00 23.10 H new ATOM 168 N PRO A 12 3.220 2.650 -1.182 1.00 42.22 N ATOM 169 CA PRO A 12 4.269 1.680 -0.856 1.00 61.15 C ATOM 170 C PRO A 12 5.364 2.282 0.018 1.00 60.01 C ATOM 171 O PRO A 12 5.680 3.467 -0.095 1.00 32.21 O ATOM 172 CB PRO A 12 4.831 1.291 -2.226 1.00 20.51 C ATOM 173 CG PRO A 12 4.538 2.460 -3.100 1.00 0.31 C ATOM 174 CD PRO A 12 3.241 3.035 -2.603 1.00 1.11 C ATOM 0 HA PRO A 12 3.881 0.837 -0.284 1.00 61.15 H new ATOM 0 HB2 PRO A 12 5.902 1.094 -2.173 1.00 20.51 H new ATOM 0 HB3 PRO A 12 4.359 0.385 -2.605 1.00 20.51 H new ATOM 0 HG2 PRO A 12 5.338 3.198 -3.045 1.00 0.31 H new ATOM 0 HG3 PRO A 12 4.455 2.156 -4.143 1.00 0.31 H new ATOM 0 HD2 PRO A 12 3.208 4.117 -2.727 1.00 1.11 H new ATOM 0 HD3 PRO A 12 2.387 2.626 -3.143 1.00 1.11 H new ATOM 182 N ASP A 13 5.940 1.460 0.889 1.00 5.23 N ATOM 183 CA ASP A 13 7.001 1.912 1.781 1.00 41.32 C ATOM 184 C ASP A 13 8.154 0.913 1.803 1.00 11.51 C ATOM 185 O ASP A 13 8.030 -0.180 2.356 1.00 64.24 O ATOM 186 CB ASP A 13 6.456 2.112 3.195 1.00 73.42 C ATOM 187 CG ASP A 13 7.468 2.761 4.119 1.00 42.33 C ATOM 188 OD1 ASP A 13 8.501 3.252 3.617 1.00 11.14 O ATOM 189 OD2 ASP A 13 7.227 2.778 5.344 1.00 73.32 O ATOM 0 H ASP A 13 5.690 0.477 0.996 1.00 5.23 H new ATOM 0 HA ASP A 13 7.376 2.864 1.407 1.00 41.32 H new ATOM 0 HB2 ASP A 13 5.559 2.730 3.152 1.00 73.42 H new ATOM 0 HB3 ASP A 13 6.159 1.147 3.607 1.00 73.42 H new TER 194 ASP A 13