USER MOD reduce.3.24.130724 H: found=0, std=0, add=112, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 111 hydrogens (2 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 TRP N :NH3+ 139:sc= 0.0107 (180deg=-0.664) USER MOD Single : A 4 SER OG : rot -46:sc= 0.509 USER MOD Single : A 8 LYS NZ :NH3+ 158:sc= -0.056 (180deg=-0.391) USER MOD Single : A 9 LYS NZ :NH3+ -136:sc= -1.07 (180deg=-2.47!) USER MOD Single : A 11 HIS : no HD1:sc= -1.28 K(o=-1.3,f=-0.74) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 1.277 0.421 0.177 1.00 3.34 N ATOM 2 CA TRP A 1 2.026 0.307 -1.069 1.00 3.41 C ATOM 3 C TRP A 1 1.520 -0.863 -1.904 1.00 22.13 C ATOM 4 O TRP A 1 1.211 -1.930 -1.373 1.00 51.05 O ATOM 5 CB TRP A 1 3.517 0.135 -0.776 1.00 14.55 C ATOM 6 CG TRP A 1 4.371 0.155 -2.008 1.00 13.41 C ATOM 7 CD1 TRP A 1 5.087 1.213 -2.491 1.00 63.12 C ATOM 8 CD2 TRP A 1 4.596 -0.931 -2.913 1.00 31.43 C ATOM 9 NE1 TRP A 1 5.742 0.850 -3.643 1.00 0.13 N ATOM 10 CE2 TRP A 1 5.459 -0.460 -3.922 1.00 21.31 C ATOM 11 CE3 TRP A 1 4.154 -2.256 -2.969 1.00 63.42 C ATOM 12 CZ2 TRP A 1 5.886 -1.268 -4.973 1.00 13.15 C ATOM 13 CZ3 TRP A 1 4.578 -3.056 -4.012 1.00 53.41 C ATOM 14 CH2 TRP A 1 5.437 -2.561 -5.002 1.00 12.42 C ATOM 0 H1 TRP A 1 1.930 0.645 0.955 1.00 3.34 H new ATOM 0 H2 TRP A 1 0.570 1.179 0.089 1.00 3.34 H new ATOM 0 H3 TRP A 1 0.796 -0.479 0.377 1.00 3.34 H new ATOM 0 HA TRP A 1 1.878 1.224 -1.639 1.00 3.41 H new ATOM 0 HB2 TRP A 1 3.842 0.930 -0.104 1.00 14.55 H new ATOM 0 HB3 TRP A 1 3.670 -0.808 -0.252 1.00 14.55 H new ATOM 0 HD1 TRP A 1 5.132 2.191 -2.035 1.00 63.12 H new ATOM 0 HE1 TRP A 1 6.342 1.458 -4.200 1.00 0.13 H new ATOM 0 HE3 TRP A 1 3.493 -2.647 -2.210 1.00 63.42 H new ATOM 0 HZ2 TRP A 1 6.547 -0.888 -5.738 1.00 13.15 H new ATOM 0 HZ3 TRP A 1 4.242 -4.081 -4.065 1.00 53.41 H new ATOM 0 HH2 TRP A 1 5.751 -3.212 -5.804 1.00 12.42 H new ATOM 25 N CYS A 2 1.438 -0.658 -3.214 1.00 41.32 N ATOM 26 CA CYS A 2 0.969 -1.696 -4.124 1.00 45.14 C ATOM 27 C CYS A 2 1.915 -1.846 -5.312 1.00 74.40 C ATOM 28 O CYS A 2 2.871 -1.085 -5.457 1.00 65.22 O ATOM 29 CB CYS A 2 -0.442 -1.371 -4.618 1.00 43.33 C ATOM 30 SG CYS A 2 -1.769 -2.153 -3.647 1.00 74.12 S ATOM 0 H CYS A 2 1.691 0.219 -3.670 1.00 41.32 H new ATOM 0 HA CYS A 2 0.947 -2.640 -3.579 1.00 45.14 H new ATOM 0 HB2 CYS A 2 -0.582 -0.290 -4.599 1.00 43.33 H new ATOM 0 HB3 CYS A 2 -0.533 -1.686 -5.657 1.00 43.33 H new ATOM 35 N ALA A 3 1.640 -2.832 -6.160 1.00 35.32 N ATOM 36 CA ALA A 3 2.463 -3.081 -7.336 1.00 62.01 C ATOM 37 C ALA A 3 2.272 -1.987 -8.381 1.00 50.21 C ATOM 38 O ALA A 3 1.145 -1.611 -8.700 1.00 22.33 O ATOM 39 CB ALA A 3 2.139 -4.444 -7.929 1.00 12.31 C ATOM 0 H ALA A 3 0.853 -3.472 -6.054 1.00 35.32 H new ATOM 0 HA ALA A 3 3.508 -3.072 -7.026 1.00 62.01 H new ATOM 0 HB1 ALA A 3 2.762 -4.616 -8.807 1.00 12.31 H new ATOM 0 HB2 ALA A 3 2.335 -5.219 -7.188 1.00 12.31 H new ATOM 0 HB3 ALA A 3 1.088 -4.475 -8.218 1.00 12.31 H new ATOM 45 N SER A 4 3.381 -1.481 -8.912 1.00 12.13 N ATOM 46 CA SER A 4 3.335 -0.427 -9.918 1.00 14.13 C ATOM 47 C SER A 4 2.544 0.775 -9.410 1.00 5.10 C ATOM 48 O SER A 4 1.960 1.523 -10.192 1.00 65.25 O ATOM 49 CB SER A 4 2.709 -0.954 -11.211 1.00 53.50 C ATOM 50 OG SER A 4 2.863 -0.024 -12.268 1.00 24.24 O ATOM 0 H SER A 4 4.322 -1.784 -8.662 1.00 12.13 H new ATOM 0 HA SER A 4 4.357 -0.108 -10.121 1.00 14.13 H new ATOM 0 HB2 SER A 4 3.175 -1.901 -11.485 1.00 53.50 H new ATOM 0 HB3 SER A 4 1.650 -1.155 -11.050 1.00 53.50 H new ATOM 0 HG SER A 4 2.624 0.872 -11.953 1.00 24.24 H new ATOM 56 N GLY A 5 2.531 0.953 -8.093 1.00 74.25 N ATOM 57 CA GLY A 5 1.810 2.065 -7.502 1.00 54.24 C ATOM 58 C GLY A 5 0.311 1.951 -7.692 1.00 20.44 C ATOM 59 O GLY A 5 -0.384 2.958 -7.824 1.00 51.23 O ATOM 0 H GLY A 5 3.007 0.347 -7.425 1.00 74.25 H new ATOM 0 HA2 GLY A 5 2.035 2.115 -6.437 1.00 54.24 H new ATOM 0 HA3 GLY A 5 2.159 2.997 -7.946 1.00 54.24 H new ATOM 63 N CYS A 6 -0.189 0.720 -7.710 1.00 51.44 N ATOM 64 CA CYS A 6 -1.616 0.476 -7.889 1.00 22.12 C ATOM 65 C CYS A 6 -2.404 0.937 -6.667 1.00 32.42 C ATOM 66 O CYS A 6 -1.826 1.384 -5.675 1.00 41.43 O ATOM 67 CB CYS A 6 -1.872 -1.010 -8.144 1.00 62.14 C ATOM 68 SG CYS A 6 -1.719 -1.502 -9.891 1.00 73.32 S ATOM 0 H CYS A 6 0.373 -0.125 -7.603 1.00 51.44 H new ATOM 0 HA CYS A 6 -1.952 1.049 -8.753 1.00 22.12 H new ATOM 0 HB2 CYS A 6 -1.170 -1.596 -7.550 1.00 62.14 H new ATOM 0 HB3 CYS A 6 -2.873 -1.261 -7.793 1.00 62.14 H new ATOM 73 N ARG A 7 -3.726 0.825 -6.745 1.00 23.04 N ATOM 74 CA ARG A 7 -4.593 1.231 -5.645 1.00 41.31 C ATOM 75 C ARG A 7 -4.862 0.060 -4.704 1.00 21.14 C ATOM 76 O ARG A 7 -5.145 -1.054 -5.146 1.00 45.42 O ATOM 77 CB ARG A 7 -5.916 1.777 -6.186 1.00 43.14 C ATOM 78 CG ARG A 7 -5.879 3.266 -6.492 1.00 71.51 C ATOM 79 CD ARG A 7 -7.275 3.869 -6.492 1.00 54.43 C ATOM 80 NE ARG A 7 -8.124 3.286 -7.528 1.00 40.42 N ATOM 81 CZ ARG A 7 -9.337 3.738 -7.824 1.00 3.22 C ATOM 82 NH1 ARG A 7 -9.842 4.773 -7.166 1.00 34.04 N1+ ATOM 83 NH2 ARG A 7 -10.049 3.154 -8.779 1.00 14.11 N ATOM 0 H ARG A 7 -4.220 0.457 -7.558 1.00 23.04 H new ATOM 0 HA ARG A 7 -4.084 2.016 -5.085 1.00 41.31 H new ATOM 0 HB2 ARG A 7 -6.180 1.234 -7.094 1.00 43.14 H new ATOM 0 HB3 ARG A 7 -6.704 1.583 -5.459 1.00 43.14 H new ATOM 0 HG2 ARG A 7 -5.261 3.775 -5.752 1.00 71.51 H new ATOM 0 HG3 ARG A 7 -5.412 3.428 -7.463 1.00 71.51 H new ATOM 0 HD2 ARG A 7 -7.736 3.715 -5.516 1.00 54.43 H new ATOM 0 HD3 ARG A 7 -7.205 4.946 -6.645 1.00 54.43 H new ATOM 0 HE ARG A 7 -7.765 2.488 -8.053 1.00 40.42 H new ATOM 0 HH11 ARG A 7 -9.298 5.224 -6.430 1.00 34.04 H new ATOM 0 HH12 ARG A 7 -10.774 5.118 -7.396 1.00 34.04 H new ATOM 0 HH21 ARG A 7 -9.665 2.357 -9.287 1.00 14.11 H new ATOM 0 HH22 ARG A 7 -10.981 3.502 -9.006 1.00 14.11 H new ATOM 97 N LYS A 8 -4.770 0.320 -3.404 1.00 1.13 N ATOM 98 CA LYS A 8 -5.004 -0.711 -2.399 1.00 71.30 C ATOM 99 C LYS A 8 -6.489 -1.045 -2.297 1.00 21.10 C ATOM 100 O LYS A 8 -7.346 -0.203 -2.568 1.00 70.40 O ATOM 101 CB LYS A 8 -4.480 -0.252 -1.037 1.00 72.54 C ATOM 102 CG LYS A 8 -3.052 -0.687 -0.756 1.00 44.53 C ATOM 103 CD LYS A 8 -2.521 -0.069 0.526 1.00 70.32 C ATOM 104 CE LYS A 8 -2.943 -0.871 1.748 1.00 5.21 C ATOM 105 NZ LYS A 8 -2.289 -2.208 1.786 1.00 31.55 N1+ ATOM 0 H LYS A 8 -4.535 1.236 -3.022 1.00 1.13 H new ATOM 0 HA LYS A 8 -4.468 -1.609 -2.705 1.00 71.30 H new ATOM 0 HB2 LYS A 8 -4.537 0.835 -0.983 1.00 72.54 H new ATOM 0 HB3 LYS A 8 -5.131 -0.645 -0.256 1.00 72.54 H new ATOM 0 HG2 LYS A 8 -3.010 -1.774 -0.681 1.00 44.53 H new ATOM 0 HG3 LYS A 8 -2.413 -0.400 -1.591 1.00 44.53 H new ATOM 0 HD2 LYS A 8 -1.433 -0.016 0.482 1.00 70.32 H new ATOM 0 HD3 LYS A 8 -2.887 0.954 0.617 1.00 70.32 H new ATOM 0 HE2 LYS A 8 -2.689 -0.317 2.652 1.00 5.21 H new ATOM 0 HE3 LYS A 8 -4.026 -0.996 1.744 1.00 5.21 H new ATOM 0 HZ1 LYS A 8 -2.288 -2.566 2.762 1.00 31.55 H new ATOM 0 HZ2 LYS A 8 -2.812 -2.868 1.175 1.00 31.55 H new ATOM 0 HZ3 LYS A 8 -1.309 -2.125 1.447 1.00 31.55 H new ATOM 119 N LYS A 9 -6.787 -2.280 -1.906 1.00 71.40 N ATOM 120 CA LYS A 9 -8.168 -2.725 -1.766 1.00 54.21 C ATOM 121 C LYS A 9 -8.362 -3.495 -0.464 1.00 13.31 C ATOM 122 O LYS A 9 -7.424 -4.099 0.057 1.00 11.22 O ATOM 123 CB LYS A 9 -8.566 -3.604 -2.954 1.00 75.11 C ATOM 124 CG LYS A 9 -8.131 -3.044 -4.297 1.00 0.41 C ATOM 125 CD LYS A 9 -8.565 -3.941 -5.443 1.00 54.23 C ATOM 126 CE LYS A 9 -7.951 -5.328 -5.329 1.00 52.20 C ATOM 127 NZ LYS A 9 -8.824 -6.261 -4.562 1.00 3.32 N1+ ATOM 0 H LYS A 9 -6.090 -2.990 -1.681 1.00 71.40 H new ATOM 0 HA LYS A 9 -8.807 -1.842 -1.745 1.00 54.21 H new ATOM 0 HB2 LYS A 9 -8.130 -4.595 -2.824 1.00 75.11 H new ATOM 0 HB3 LYS A 9 -9.649 -3.730 -2.956 1.00 75.11 H new ATOM 0 HG2 LYS A 9 -8.555 -2.049 -4.432 1.00 0.41 H new ATOM 0 HG3 LYS A 9 -7.047 -2.933 -4.312 1.00 0.41 H new ATOM 0 HD2 LYS A 9 -9.652 -4.023 -5.451 1.00 54.23 H new ATOM 0 HD3 LYS A 9 -8.272 -3.489 -6.391 1.00 54.23 H new ATOM 0 HE2 LYS A 9 -7.777 -5.731 -6.327 1.00 52.20 H new ATOM 0 HE3 LYS A 9 -6.979 -5.256 -4.841 1.00 52.20 H new ATOM 0 HZ1 LYS A 9 -8.245 -6.809 -3.895 1.00 3.32 H new ATOM 0 HZ2 LYS A 9 -9.536 -5.716 -4.035 1.00 3.32 H new ATOM 0 HZ3 LYS A 9 -9.301 -6.910 -5.220 1.00 3.32 H new ATOM 141 N ARG A 10 -9.585 -3.472 0.056 1.00 42.35 N ATOM 142 CA ARG A 10 -9.901 -4.168 1.298 1.00 52.01 C ATOM 143 C ARG A 10 -9.544 -5.648 1.198 1.00 11.11 C ATOM 144 O ARG A 10 -9.149 -6.271 2.183 1.00 74.55 O ATOM 145 CB ARG A 10 -11.386 -4.012 1.632 1.00 51.12 C ATOM 146 CG ARG A 10 -12.307 -4.715 0.649 1.00 13.14 C ATOM 147 CD ARG A 10 -12.677 -6.110 1.134 1.00 34.00 C ATOM 148 NE ARG A 10 -14.005 -6.512 0.680 1.00 21.21 N ATOM 149 CZ ARG A 10 -14.548 -7.694 0.951 1.00 24.23 C ATOM 150 NH1 ARG A 10 -13.879 -8.586 1.669 1.00 40.45 N1+ ATOM 151 NH2 ARG A 10 -15.762 -7.987 0.503 1.00 23.03 N ATOM 0 H ARG A 10 -10.373 -2.979 -0.363 1.00 42.35 H new ATOM 0 HA ARG A 10 -9.307 -3.722 2.096 1.00 52.01 H new ATOM 0 HB2 ARG A 10 -11.568 -4.405 2.632 1.00 51.12 H new ATOM 0 HB3 ARG A 10 -11.635 -2.951 1.656 1.00 51.12 H new ATOM 0 HG2 ARG A 10 -13.213 -4.124 0.510 1.00 13.14 H new ATOM 0 HG3 ARG A 10 -11.819 -4.784 -0.323 1.00 13.14 H new ATOM 0 HD2 ARG A 10 -11.939 -6.827 0.775 1.00 34.00 H new ATOM 0 HD3 ARG A 10 -12.643 -6.136 2.223 1.00 34.00 H new ATOM 0 HE ARG A 10 -14.546 -5.849 0.124 1.00 21.21 H new ATOM 0 HH11 ARG A 10 -12.945 -8.365 2.015 1.00 40.45 H new ATOM 0 HH12 ARG A 10 -14.298 -9.493 1.875 1.00 40.45 H new ATOM 0 HH21 ARG A 10 -16.280 -7.304 -0.050 1.00 23.03 H new ATOM 0 HH22 ARG A 10 -16.177 -8.895 0.712 1.00 23.03 H new ATOM 165 N HIS A 11 -9.686 -6.205 -0.001 1.00 63.14 N ATOM 166 CA HIS A 11 -9.378 -7.612 -0.231 1.00 63.21 C ATOM 167 C HIS A 11 -7.895 -7.888 -0.008 1.00 34.14 C ATOM 168 O HIS A 11 -7.491 -9.029 0.211 1.00 62.34 O ATOM 169 CB HIS A 11 -9.776 -8.017 -1.651 1.00 2.34 C ATOM 170 CG HIS A 11 -11.252 -8.197 -1.831 1.00 33.15 C ATOM 171 ND1 HIS A 11 -11.838 -9.424 -2.065 1.00 3.31 N ATOM 172 CD2 HIS A 11 -12.263 -7.297 -1.808 1.00 60.12 C ATOM 173 CE1 HIS A 11 -13.145 -9.270 -2.180 1.00 34.32 C ATOM 174 NE2 HIS A 11 -13.429 -7.988 -2.028 1.00 71.45 N ATOM 0 H HIS A 11 -10.012 -5.704 -0.827 1.00 63.14 H new ATOM 0 HA HIS A 11 -9.950 -8.205 0.483 1.00 63.21 H new ATOM 0 HB2 HIS A 11 -9.423 -7.258 -2.349 1.00 2.34 H new ATOM 0 HB3 HIS A 11 -9.271 -8.947 -1.910 1.00 2.34 H new ATOM 0 HD2 HIS A 11 -12.170 -6.233 -1.647 1.00 60.12 H new ATOM 0 HE1 HIS A 11 -13.860 -10.058 -2.367 1.00 34.32 H new ATOM 0 HE2 HIS A 11 -14.362 -7.579 -2.068 1.00 71.45 H new ATOM 182 N GLY A 12 -7.086 -6.834 -0.066 1.00 2.32 N ATOM 183 CA GLY A 12 -5.657 -6.983 0.131 1.00 52.31 C ATOM 184 C GLY A 12 -4.879 -6.883 -1.167 1.00 72.04 C ATOM 185 O GLY A 12 -3.668 -6.664 -1.157 1.00 53.04 O ATOM 0 H GLY A 12 -7.396 -5.879 -0.246 1.00 2.32 H new ATOM 0 HA2 GLY A 12 -5.307 -6.216 0.821 1.00 52.31 H new ATOM 0 HA3 GLY A 12 -5.456 -7.947 0.598 1.00 52.31 H new ATOM 189 N GLY A 13 -5.576 -7.043 -2.287 1.00 52.32 N ATOM 190 CA GLY A 13 -4.926 -6.966 -3.583 1.00 72.10 C ATOM 191 C GLY A 13 -4.653 -5.538 -4.011 1.00 54.41 C ATOM 192 O GLY A 13 -4.766 -4.609 -3.210 1.00 73.41 O ATOM 0 H GLY A 13 -6.579 -7.225 -2.321 1.00 52.32 H new ATOM 0 HA2 GLY A 13 -3.986 -7.517 -3.548 1.00 72.10 H new ATOM 0 HA3 GLY A 13 -5.553 -7.452 -4.330 1.00 72.10 H new ATOM 196 N CYS A 14 -4.292 -5.361 -5.277 1.00 62.11 N ATOM 197 CA CYS A 14 -4.000 -4.036 -5.811 1.00 14.51 C ATOM 198 C CYS A 14 -4.699 -3.824 -7.151 1.00 15.33 C ATOM 199 O CYS A 14 -4.431 -4.532 -8.122 1.00 61.41 O ATOM 200 CB CYS A 14 -2.490 -3.852 -5.977 1.00 44.31 C ATOM 201 SG CYS A 14 -1.544 -4.046 -4.432 1.00 42.51 S ATOM 0 H CYS A 14 -4.195 -6.119 -5.953 1.00 62.11 H new ATOM 0 HA CYS A 14 -4.374 -3.296 -5.104 1.00 14.51 H new ATOM 0 HB2 CYS A 14 -2.125 -4.574 -6.707 1.00 44.31 H new ATOM 0 HB3 CYS A 14 -2.298 -2.860 -6.386 1.00 44.31 H new ATOM 206 N SER A 15 -5.596 -2.844 -7.195 1.00 43.14 N ATOM 207 CA SER A 15 -6.337 -2.540 -8.414 1.00 44.33 C ATOM 208 C SER A 15 -5.404 -2.003 -9.497 1.00 53.15 C ATOM 209 O SER A 15 -4.747 -0.979 -9.312 1.00 4.22 O ATOM 210 CB SER A 15 -7.441 -1.522 -8.125 1.00 62.42 C ATOM 211 OG SER A 15 -7.802 -0.814 -9.298 1.00 33.25 O ATOM 0 H SER A 15 -5.827 -2.247 -6.401 1.00 43.14 H new ATOM 0 HA SER A 15 -6.790 -3.463 -8.774 1.00 44.33 H new ATOM 0 HB2 SER A 15 -8.315 -2.033 -7.722 1.00 62.42 H new ATOM 0 HB3 SER A 15 -7.102 -0.820 -7.363 1.00 62.42 H new ATOM 0 HG SER A 15 -8.510 -0.171 -9.087 1.00 33.25 H new ATOM 217 N CYS A 16 -5.354 -2.701 -10.626 1.00 24.54 N ATOM 218 CA CYS A 16 -4.504 -2.297 -11.738 1.00 0.51 C ATOM 219 C CYS A 16 -5.264 -2.372 -13.060 1.00 2.04 C ATOM 220 O CYS A 16 -6.230 -3.122 -13.189 1.00 12.32 O ATOM 221 CB CYS A 16 -3.258 -3.182 -11.803 1.00 43.33 C ATOM 222 SG CYS A 16 -2.396 -3.372 -10.210 1.00 45.03 S ATOM 0 H CYS A 16 -5.893 -3.550 -10.795 1.00 24.54 H new ATOM 0 HA CYS A 16 -4.199 -1.264 -11.572 1.00 0.51 H new ATOM 0 HB2 CYS A 16 -3.545 -4.168 -12.168 1.00 43.33 H new ATOM 0 HB3 CYS A 16 -2.564 -2.761 -12.531 1.00 43.33 H new HETATM 227 N NH2 A 17 -4.820 -1.588 -14.037 1.00 32.22 N TER 230 NH2 A 17