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 177:sc= 0.164 USER MOD Single : A 8 GLN : amide:sc= -1.35 K(o=-1.3,f=-4.5!) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.139 1.093 0.886 1.00 52.11 N ATOM 2 CA GLY A 1 9.761 0.062 0.075 1.00 15.15 C ATOM 3 C GLY A 1 8.749 -0.738 -0.721 1.00 41.54 C ATOM 4 O GLY A 1 8.526 -0.469 -1.901 1.00 4.33 O ATOM 0 H1 GLY A 1 9.872 1.612 1.411 1.00 52.11 H new ATOM 0 HA2 GLY A 1 10.474 0.523 -0.609 1.00 15.15 H new ATOM 0 HA3 GLY A 1 10.326 -0.611 0.719 1.00 15.15 H new ATOM 8 N ARG A 2 8.137 -1.725 -0.076 1.00 40.13 N ATOM 9 CA ARG A 2 7.147 -2.570 -0.732 1.00 15.52 C ATOM 10 C ARG A 2 5.742 -2.005 -0.545 1.00 51.15 C ATOM 11 O ARG A 2 5.473 -1.238 0.379 1.00 14.24 O ATOM 12 CB ARG A 2 7.213 -3.995 -0.181 1.00 2.14 C ATOM 13 CG ARG A 2 8.342 -4.824 -0.770 1.00 25.24 C ATOM 14 CD ARG A 2 8.158 -6.305 -0.478 1.00 23.02 C ATOM 15 NE ARG A 2 9.435 -7.004 -0.363 1.00 53.43 N ATOM 16 CZ ARG A 2 10.293 -6.809 0.632 1.00 51.44 C ATOM 17 NH1 ARG A 2 10.011 -5.943 1.595 1.00 21.23 N ATOM 18 NH2 ARG A 2 11.435 -7.484 0.666 1.00 72.11 N ATOM 0 H ARG A 2 8.310 -1.959 0.902 1.00 40.13 H new ATOM 0 HA ARG A 2 7.374 -2.591 -1.798 1.00 15.52 H new ATOM 0 HB2 ARG A 2 7.332 -3.952 0.902 1.00 2.14 H new ATOM 0 HB3 ARG A 2 6.265 -4.496 -0.378 1.00 2.14 H new ATOM 0 HG2 ARG A 2 8.386 -4.667 -1.848 1.00 25.24 H new ATOM 0 HG3 ARG A 2 9.294 -4.487 -0.360 1.00 25.24 H new ATOM 0 HD2 ARG A 2 7.595 -6.425 0.448 1.00 23.02 H new ATOM 0 HD3 ARG A 2 7.566 -6.760 -1.272 1.00 23.02 H new ATOM 0 HE ARG A 2 9.682 -7.679 -1.087 1.00 53.43 H new ATOM 0 HH11 ARG A 2 9.133 -5.424 1.573 1.00 21.23 H new ATOM 0 HH12 ARG A 2 10.672 -5.795 2.358 1.00 21.23 H new ATOM 0 HH21 ARG A 2 11.654 -8.153 -0.072 1.00 72.11 H new ATOM 0 HH22 ARG A 2 12.094 -7.334 1.430 1.00 72.11 H new ATOM 32 N PRO A 3 4.823 -2.392 -1.443 1.00 43.22 N ATOM 33 CA PRO A 3 3.431 -1.937 -1.398 1.00 35.42 C ATOM 34 C PRO A 3 2.666 -2.526 -0.217 1.00 62.21 C ATOM 35 O PRO A 3 3.032 -3.576 0.311 1.00 73.02 O ATOM 36 CB PRO A 3 2.848 -2.446 -2.719 1.00 63.11 C ATOM 37 CG PRO A 3 3.694 -3.618 -3.079 1.00 51.13 C ATOM 38 CD PRO A 3 5.074 -3.304 -2.571 1.00 52.44 C ATOM 0 HA PRO A 3 3.360 -0.857 -1.273 1.00 35.42 H new ATOM 0 HB2 PRO A 3 1.802 -2.732 -2.606 1.00 63.11 H new ATOM 0 HB3 PRO A 3 2.887 -1.678 -3.491 1.00 63.11 H new ATOM 0 HG2 PRO A 3 3.309 -4.531 -2.625 1.00 51.13 H new ATOM 0 HG3 PRO A 3 3.702 -3.777 -4.157 1.00 51.13 H new ATOM 0 HD2 PRO A 3 5.599 -4.204 -2.251 1.00 52.44 H new ATOM 0 HD3 PRO A 3 5.688 -2.834 -3.339 1.00 52.44 H new ATOM 46 N CYS A 4 1.604 -1.843 0.193 1.00 15.14 N ATOM 47 CA CYS A 4 0.787 -2.298 1.312 1.00 31.54 C ATOM 48 C CYS A 4 -0.654 -2.541 0.871 1.00 3.03 C ATOM 49 O CYS A 4 -1.471 -1.621 0.848 1.00 11.44 O ATOM 50 CB CYS A 4 0.817 -1.268 2.444 1.00 62.35 C ATOM 51 SG CYS A 4 0.566 0.450 1.895 1.00 12.11 S ATOM 0 H CYS A 4 1.288 -0.972 -0.233 1.00 15.14 H new ATOM 0 HA CYS A 4 1.202 -3.239 1.673 1.00 31.54 H new ATOM 0 HB2 CYS A 4 0.046 -1.522 3.172 1.00 62.35 H new ATOM 0 HB3 CYS A 4 1.776 -1.337 2.958 1.00 62.35 H new ATOM 56 N TYR A 5 -0.956 -3.786 0.521 1.00 74.43 N ATOM 57 CA TYR A 5 -2.296 -4.151 0.079 1.00 40.55 C ATOM 58 C TYR A 5 -3.326 -3.869 1.168 1.00 14.13 C ATOM 59 O TYR A 5 -3.321 -4.501 2.224 1.00 22.51 O ATOM 60 CB TYR A 5 -2.343 -5.630 -0.311 1.00 71.02 C ATOM 61 CG TYR A 5 -1.211 -6.052 -1.220 1.00 10.10 C ATOM 62 CD1 TYR A 5 -1.243 -5.768 -2.580 1.00 53.01 C ATOM 63 CD2 TYR A 5 -0.110 -6.736 -0.721 1.00 51.33 C ATOM 64 CE1 TYR A 5 -0.212 -6.152 -3.415 1.00 1.41 C ATOM 65 CE2 TYR A 5 0.927 -7.124 -1.548 1.00 33.23 C ATOM 66 CZ TYR A 5 0.870 -6.829 -2.895 1.00 64.32 C ATOM 67 OH TYR A 5 1.900 -7.214 -3.722 1.00 64.00 O ATOM 0 H TYR A 5 -0.291 -4.559 0.535 1.00 74.43 H new ATOM 0 HA TYR A 5 -2.540 -3.544 -0.793 1.00 40.55 H new ATOM 0 HB2 TYR A 5 -2.317 -6.237 0.594 1.00 71.02 H new ATOM 0 HB3 TYR A 5 -3.292 -5.837 -0.806 1.00 71.02 H new ATOM 0 HD1 TYR A 5 -2.089 -5.238 -2.991 1.00 53.01 H new ATOM 0 HD2 TYR A 5 -0.063 -6.969 0.333 1.00 51.33 H new ATOM 0 HE1 TYR A 5 -0.253 -5.923 -4.470 1.00 1.41 H new ATOM 0 HE2 TYR A 5 1.776 -7.654 -1.143 1.00 33.23 H new ATOM 0 HH TYR A 5 2.584 -7.679 -3.197 1.00 64.00 H new ATOM 77 N THR A 6 -4.212 -2.913 0.902 1.00 63.52 N ATOM 78 CA THR A 6 -5.248 -2.544 1.859 1.00 75.00 C ATOM 79 C THR A 6 -6.369 -1.763 1.181 1.00 62.44 C ATOM 80 O THR A 6 -6.158 -1.125 0.149 1.00 23.11 O ATOM 81 CB THR A 6 -4.673 -1.701 3.012 1.00 15.24 C ATOM 82 OG1 THR A 6 -3.550 -0.942 2.552 1.00 10.21 O ATOM 83 CG2 THR A 6 -4.251 -2.586 4.174 1.00 54.05 C ATOM 0 H THR A 6 -4.232 -2.381 0.032 1.00 63.52 H new ATOM 0 HA THR A 6 -5.650 -3.473 2.264 1.00 75.00 H new ATOM 0 HB THR A 6 -5.453 -1.023 3.358 1.00 15.24 H new ATOM 0 HG1 THR A 6 -3.219 -0.375 3.279 1.00 10.21 H new ATOM 0 HG21 THR A 6 -3.848 -1.967 4.975 1.00 54.05 H new ATOM 0 HG22 THR A 6 -5.115 -3.139 4.542 1.00 54.05 H new ATOM 0 HG23 THR A 6 -3.487 -3.287 3.838 1.00 54.05 H new ATOM 91 N LEU A 7 -7.559 -1.817 1.768 1.00 41.10 N ATOM 92 CA LEU A 7 -8.714 -1.113 1.221 1.00 22.12 C ATOM 93 C LEU A 7 -8.411 0.371 1.040 1.00 43.30 C ATOM 94 O LEU A 7 -8.883 0.998 0.091 1.00 74.52 O ATOM 95 CB LEU A 7 -9.925 -1.290 2.139 1.00 40.25 C ATOM 96 CG LEU A 7 -10.693 -2.604 1.992 1.00 64.20 C ATOM 97 CD1 LEU A 7 -10.050 -3.695 2.834 1.00 71.01 C ATOM 98 CD2 LEU A 7 -12.151 -2.416 2.382 1.00 41.15 C ATOM 0 H LEU A 7 -7.750 -2.341 2.622 1.00 41.10 H new ATOM 0 HA LEU A 7 -8.941 -1.540 0.244 1.00 22.12 H new ATOM 0 HB2 LEU A 7 -9.588 -1.203 3.172 1.00 40.25 H new ATOM 0 HB3 LEU A 7 -10.616 -0.467 1.958 1.00 40.25 H new ATOM 0 HG LEU A 7 -10.654 -2.910 0.947 1.00 64.20 H new ATOM 0 HD11 LEU A 7 -10.610 -4.623 2.717 1.00 71.01 H new ATOM 0 HD12 LEU A 7 -9.022 -3.848 2.507 1.00 71.01 H new ATOM 0 HD13 LEU A 7 -10.057 -3.397 3.882 1.00 71.01 H new ATOM 0 HD21 LEU A 7 -12.682 -3.361 2.271 1.00 41.15 H new ATOM 0 HD22 LEU A 7 -12.211 -2.086 3.419 1.00 41.15 H new ATOM 0 HD23 LEU A 7 -12.607 -1.666 1.736 1.00 41.15 H new ATOM 110 N GLN A 8 -7.620 0.924 1.953 1.00 41.41 N ATOM 111 CA GLN A 8 -7.254 2.334 1.892 1.00 32.44 C ATOM 112 C GLN A 8 -6.343 2.609 0.700 1.00 63.32 C ATOM 113 O GLN A 8 -6.275 3.733 0.204 1.00 32.33 O ATOM 114 CB GLN A 8 -6.561 2.759 3.187 1.00 24.43 C ATOM 115 CG GLN A 8 -7.423 2.580 4.426 1.00 15.11 C ATOM 116 CD GLN A 8 -7.269 1.208 5.052 1.00 42.54 C ATOM 117 OE1 GLN A 8 -6.258 0.532 4.851 1.00 15.32 O ATOM 118 NE2 GLN A 8 -8.271 0.788 5.815 1.00 25.01 N ATOM 0 H GLN A 8 -7.220 0.418 2.743 1.00 41.41 H new ATOM 0 HA GLN A 8 -8.168 2.916 1.769 1.00 32.44 H new ATOM 0 HB2 GLN A 8 -5.645 2.181 3.306 1.00 24.43 H new ATOM 0 HB3 GLN A 8 -6.269 3.806 3.106 1.00 24.43 H new ATOM 0 HG2 GLN A 8 -7.160 3.342 5.160 1.00 15.11 H new ATOM 0 HG3 GLN A 8 -8.469 2.739 4.162 1.00 15.11 H new ATOM 0 HE21 GLN A 8 -9.089 1.381 5.954 1.00 25.01 H new ATOM 0 HE22 GLN A 8 -8.222 -0.127 6.262 1.00 25.01 H new ATOM 127 N SER A 9 -5.643 1.574 0.246 1.00 42.33 N ATOM 128 CA SER A 9 -4.731 1.704 -0.885 1.00 31.23 C ATOM 129 C SER A 9 -3.565 2.625 -0.540 1.00 71.41 C ATOM 130 O SER A 9 -3.192 3.496 -1.327 1.00 34.11 O ATOM 131 CB SER A 9 -5.477 2.244 -2.108 1.00 74.11 C ATOM 132 OG SER A 9 -4.894 1.771 -3.310 1.00 52.10 O ATOM 0 H SER A 9 -5.690 0.636 0.644 1.00 42.33 H new ATOM 0 HA SER A 9 -4.334 0.715 -1.116 1.00 31.23 H new ATOM 0 HB2 SER A 9 -6.523 1.941 -2.063 1.00 74.11 H new ATOM 0 HB3 SER A 9 -5.460 3.334 -2.096 1.00 74.11 H new ATOM 0 HG SER A 9 -5.389 2.128 -4.076 1.00 52.10 H new ATOM 138 N CYS A 10 -2.993 2.426 0.643 1.00 1.32 N ATOM 139 CA CYS A 10 -1.869 3.238 1.095 1.00 31.30 C ATOM 140 C CYS A 10 -0.678 3.090 0.153 1.00 30.44 C ATOM 141 O CYS A 10 -0.514 2.060 -0.502 1.00 74.31 O ATOM 142 CB CYS A 10 -1.463 2.838 2.516 1.00 43.45 C ATOM 143 SG CYS A 10 -1.191 1.050 2.735 1.00 33.22 S ATOM 0 H CYS A 10 -3.289 1.710 1.306 1.00 1.32 H new ATOM 0 HA CYS A 10 -2.183 4.282 1.094 1.00 31.30 H new ATOM 0 HB2 CYS A 10 -0.550 3.369 2.785 1.00 43.45 H new ATOM 0 HB3 CYS A 10 -2.238 3.165 3.210 1.00 43.45 H new ATOM 148 N PHE A 11 0.151 4.127 0.090 1.00 23.31 N ATOM 149 CA PHE A 11 1.328 4.113 -0.772 1.00 34.41 C ATOM 150 C PHE A 11 2.360 3.108 -0.268 1.00 10.52 C ATOM 151 O PHE A 11 2.391 2.750 0.909 1.00 54.12 O ATOM 152 CB PHE A 11 1.950 5.509 -0.841 1.00 43.21 C ATOM 153 CG PHE A 11 1.304 6.405 -1.859 1.00 55.12 C ATOM 154 CD1 PHE A 11 -0.066 6.616 -1.844 1.00 52.34 C ATOM 155 CD2 PHE A 11 2.063 7.034 -2.831 1.00 25.21 C ATOM 156 CE1 PHE A 11 -0.665 7.439 -2.779 1.00 12.23 C ATOM 157 CE2 PHE A 11 1.471 7.859 -3.768 1.00 53.32 C ATOM 158 CZ PHE A 11 0.104 8.061 -3.743 1.00 40.01 C ATOM 0 H PHE A 11 0.030 4.987 0.625 1.00 23.31 H new ATOM 0 HA PHE A 11 1.013 3.812 -1.771 1.00 34.41 H new ATOM 0 HB2 PHE A 11 1.880 5.978 0.140 1.00 43.21 H new ATOM 0 HB3 PHE A 11 3.011 5.414 -1.074 1.00 43.21 H new ATOM 0 HD1 PHE A 11 -0.672 6.132 -1.093 1.00 52.34 H new ATOM 0 HD2 PHE A 11 3.131 6.878 -2.857 1.00 25.21 H new ATOM 0 HE1 PHE A 11 -1.733 7.596 -2.756 1.00 12.23 H new ATOM 0 HE2 PHE A 11 2.076 8.345 -4.519 1.00 53.32 H new ATOM 0 HZ PHE A 11 -0.362 8.704 -4.475 1.00 40.01 H new ATOM 168 N PRO A 12 3.224 2.642 -1.181 1.00 5.15 N ATOM 169 CA PRO A 12 4.274 1.672 -0.855 1.00 31.52 C ATOM 170 C PRO A 12 5.369 2.275 0.019 1.00 20.12 C ATOM 171 O PRO A 12 5.695 3.455 -0.104 1.00 1.41 O ATOM 172 CB PRO A 12 4.835 1.283 -2.225 1.00 62.53 C ATOM 173 CG PRO A 12 4.543 2.451 -3.100 1.00 31.32 C ATOM 174 CD PRO A 12 3.245 3.026 -2.602 1.00 5.13 C ATOM 0 HA PRO A 12 3.887 0.829 -0.283 1.00 31.52 H new ATOM 0 HB2 PRO A 12 5.906 1.086 -2.173 1.00 62.53 H new ATOM 0 HB3 PRO A 12 4.362 0.377 -2.604 1.00 62.53 H new ATOM 0 HG2 PRO A 12 5.343 3.189 -3.046 1.00 31.32 H new ATOM 0 HG3 PRO A 12 4.460 2.146 -4.143 1.00 31.32 H new ATOM 0 HD2 PRO A 12 3.211 4.108 -2.726 1.00 5.13 H new ATOM 0 HD3 PRO A 12 2.391 2.616 -3.141 1.00 5.13 H new ATOM 182 N ASP A 13 5.933 1.457 0.900 1.00 63.50 N ATOM 183 CA ASP A 13 6.993 1.909 1.793 1.00 62.32 C ATOM 184 C ASP A 13 8.158 0.924 1.798 1.00 4.43 C ATOM 185 O ASP A 13 8.063 -0.163 2.369 1.00 11.03 O ATOM 186 CB ASP A 13 6.453 2.085 3.213 1.00 62.04 C ATOM 187 CG ASP A 13 7.545 2.418 4.211 1.00 72.34 C ATOM 188 OD1 ASP A 13 8.160 3.496 4.079 1.00 43.41 O ATOM 189 OD2 ASP A 13 7.785 1.600 5.124 1.00 55.13 O ATOM 0 H ASP A 13 5.674 0.477 1.015 1.00 63.50 H new ATOM 0 HA ASP A 13 7.355 2.870 1.428 1.00 62.32 H new ATOM 0 HB2 ASP A 13 5.706 2.878 3.219 1.00 62.04 H new ATOM 0 HB3 ASP A 13 5.949 1.170 3.523 1.00 62.04 H new