USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 93 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+ -124:sc= 0.0868 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.197 K(o=-0.2,f=-3.2!) USER MOD Single : A 11 ASN :FLIP amide:sc= -0.0298 F(o=-0.61,f=-0.03) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.491 -0.425 0.551 1.00 32.21 N ATOM 2 CA GLY A 1 2.141 0.050 -0.776 1.00 10.01 C ATOM 3 C GLY A 1 2.727 1.416 -1.074 1.00 13.40 C ATOM 4 O GLY A 1 3.539 1.934 -0.306 1.00 54.31 O ATOM 0 H1 GLY A 1 2.958 -1.351 0.476 1.00 32.21 H new ATOM 0 H2 GLY A 1 3.137 0.253 1.003 1.00 32.21 H new ATOM 0 H3 GLY A 1 1.629 -0.518 1.125 1.00 32.21 H new ATOM 0 HA2 GLY A 1 2.495 -0.664 -1.520 1.00 10.01 H new ATOM 0 HA3 GLY A 1 1.056 0.095 -0.868 1.00 10.01 H new ATOM 8 N CYS A 2 2.318 2.001 -2.195 1.00 54.31 N ATOM 9 CA CYS A 2 2.809 3.315 -2.596 1.00 64.22 C ATOM 10 C CYS A 2 2.403 4.380 -1.582 1.00 54.40 C ATOM 11 O CYS A 2 1.257 4.421 -1.133 1.00 74.50 O ATOM 12 CB CYS A 2 2.272 3.681 -3.981 1.00 34.44 C ATOM 13 SG CYS A 2 2.967 2.682 -5.337 1.00 65.03 S ATOM 0 H CYS A 2 1.648 1.586 -2.842 1.00 54.31 H new ATOM 0 HA CYS A 2 3.897 3.273 -2.635 1.00 64.22 H new ATOM 0 HB2 CYS A 2 1.188 3.568 -3.980 1.00 34.44 H new ATOM 0 HB3 CYS A 2 2.483 4.733 -4.174 1.00 34.44 H new ATOM 18 N CYS A 3 3.350 5.240 -1.226 1.00 15.51 N ATOM 19 CA CYS A 3 3.094 6.306 -0.265 1.00 44.21 C ATOM 20 C CYS A 3 2.118 7.331 -0.838 1.00 4.42 C ATOM 21 O CYS A 3 2.132 7.617 -2.035 1.00 64.44 O ATOM 22 CB CYS A 3 4.402 6.996 0.126 1.00 43.41 C ATOM 23 SG CYS A 3 5.221 6.267 1.580 1.00 22.54 S ATOM 0 H CYS A 3 4.303 5.220 -1.589 1.00 15.51 H new ATOM 0 HA CYS A 3 2.647 5.860 0.624 1.00 44.21 H new ATOM 0 HB2 CYS A 3 5.087 6.958 -0.721 1.00 43.41 H new ATOM 0 HB3 CYS A 3 4.200 8.048 0.326 1.00 43.41 H new ATOM 28 N CYS A 4 1.270 7.879 0.027 1.00 45.42 N ATOM 29 CA CYS A 4 0.286 8.872 -0.391 1.00 72.31 C ATOM 30 C CYS A 4 0.200 10.011 0.621 1.00 52.41 C ATOM 31 O CYS A 4 0.112 11.180 0.249 1.00 52.24 O ATOM 32 CB CYS A 4 -1.087 8.219 -0.559 1.00 5.11 C ATOM 33 SG CYS A 4 -1.133 6.898 -1.813 1.00 11.23 S ATOM 0 H CYS A 4 1.244 7.652 1.021 1.00 45.42 H new ATOM 0 HA CYS A 4 0.605 9.284 -1.349 1.00 72.31 H new ATOM 0 HB2 CYS A 4 -1.401 7.806 0.400 1.00 5.11 H new ATOM 0 HB3 CYS A 4 -1.812 8.987 -0.829 1.00 5.11 H new ATOM 38 N ASN A 5 0.225 9.659 1.903 1.00 53.30 N ATOM 39 CA ASN A 5 0.149 10.652 2.969 1.00 41.42 C ATOM 40 C ASN A 5 1.446 11.450 3.063 1.00 41.32 C ATOM 41 O ASN A 5 2.512 11.001 2.642 1.00 32.22 O ATOM 42 CB ASN A 5 -0.142 9.971 4.308 1.00 24.43 C ATOM 43 CG ASN A 5 0.722 8.746 4.533 1.00 73.30 C ATOM 44 OD1 ASN A 5 1.941 8.849 4.673 1.00 73.23 O ATOM 45 ND2 ASN A 5 0.093 7.577 4.571 1.00 13.55 N ATOM 0 H ASN A 5 0.297 8.695 2.228 1.00 53.30 H new ATOM 0 HA ASN A 5 -0.663 11.340 2.734 1.00 41.42 H new ATOM 0 HB2 ASN A 5 0.023 10.682 5.118 1.00 24.43 H new ATOM 0 HB3 ASN A 5 -1.193 9.683 4.345 1.00 24.43 H new ATOM 0 HD21 ASN A 5 0.622 6.718 4.721 1.00 13.55 H new ATOM 0 HD22 ASN A 5 -0.919 7.538 4.450 1.00 13.55 H new ATOM 52 N PRO A 6 1.355 12.662 3.630 1.00 63.24 N ATOM 53 CA PRO A 6 2.510 13.549 3.793 1.00 22.20 C ATOM 54 C PRO A 6 3.496 13.030 4.834 1.00 51.21 C ATOM 55 O PRO A 6 4.707 13.196 4.693 1.00 71.21 O ATOM 56 CB PRO A 6 1.884 14.865 4.260 1.00 50.30 C ATOM 57 CG PRO A 6 0.603 14.468 4.907 1.00 23.33 C ATOM 58 CD PRO A 6 0.115 13.261 4.154 1.00 53.11 C ATOM 0 HA PRO A 6 3.088 13.639 2.873 1.00 22.20 H new ATOM 0 HB2 PRO A 6 2.536 15.387 4.961 1.00 50.30 H new ATOM 0 HB3 PRO A 6 1.711 15.540 3.422 1.00 50.30 H new ATOM 0 HG2 PRO A 6 0.754 14.236 5.961 1.00 23.33 H new ATOM 0 HG3 PRO A 6 -0.125 15.278 4.860 1.00 23.33 H new ATOM 0 HD2 PRO A 6 -0.421 12.571 4.805 1.00 53.11 H new ATOM 0 HD3 PRO A 6 -0.568 13.537 3.351 1.00 53.11 H new ATOM 66 N ALA A 7 2.970 12.399 5.878 1.00 72.43 N ATOM 67 CA ALA A 7 3.804 11.853 6.941 1.00 32.24 C ATOM 68 C ALA A 7 4.917 10.980 6.372 1.00 71.15 C ATOM 69 O ALA A 7 6.030 10.951 6.898 1.00 70.45 O ATOM 70 CB ALA A 7 2.955 11.057 7.922 1.00 22.10 C ATOM 0 H ALA A 7 1.969 12.253 6.010 1.00 72.43 H new ATOM 0 HA ALA A 7 4.266 12.686 7.470 1.00 32.24 H new ATOM 0 HB1 ALA A 7 3.591 10.655 8.711 1.00 22.10 H new ATOM 0 HB2 ALA A 7 2.200 11.709 8.362 1.00 22.10 H new ATOM 0 HB3 ALA A 7 2.465 10.237 7.397 1.00 22.10 H new ATOM 76 N CYS A 8 4.610 10.266 5.293 1.00 61.15 N ATOM 77 CA CYS A 8 5.583 9.390 4.652 1.00 74.04 C ATOM 78 C CYS A 8 6.863 10.151 4.319 1.00 74.24 C ATOM 79 O CYS A 8 7.968 9.649 4.520 1.00 71.41 O ATOM 80 CB CYS A 8 4.993 8.782 3.379 1.00 21.33 C ATOM 81 SG CYS A 8 6.184 7.819 2.393 1.00 12.45 S ATOM 0 H CYS A 8 3.694 10.278 4.844 1.00 61.15 H new ATOM 0 HA CYS A 8 5.828 8.589 5.349 1.00 74.04 H new ATOM 0 HB2 CYS A 8 4.157 8.137 3.651 1.00 21.33 H new ATOM 0 HB3 CYS A 8 4.589 9.583 2.760 1.00 21.33 H new ATOM 86 N GLY A 9 6.706 11.369 3.809 1.00 24.22 N ATOM 87 CA GLY A 9 7.856 12.180 3.456 1.00 23.44 C ATOM 88 C GLY A 9 7.466 13.463 2.746 1.00 15.53 C ATOM 89 O GLY A 9 6.308 13.880 2.765 1.00 0.00 O ATOM 0 H GLY A 9 5.802 11.808 3.634 1.00 24.22 H new ATOM 0 HA2 GLY A 9 8.416 12.424 4.359 1.00 23.44 H new ATOM 0 HA3 GLY A 9 8.522 11.602 2.815 1.00 23.44 H new ATOM 93 N PRO A 10 8.449 14.110 2.104 1.00 44.03 N ATOM 94 CA PRO A 10 8.227 15.363 1.375 1.00 2.51 C ATOM 95 C PRO A 10 7.402 15.157 0.109 1.00 23.34 C ATOM 96 O PRO A 10 6.641 16.036 -0.296 1.00 30.02 O ATOM 97 CB PRO A 10 9.643 15.823 1.022 1.00 42.53 C ATOM 98 CG PRO A 10 10.453 14.573 0.997 1.00 73.03 C ATOM 99 CD PRO A 10 9.853 13.671 2.040 1.00 22.30 C ATOM 0 HA PRO A 10 7.665 16.086 1.966 1.00 2.51 H new ATOM 0 HB2 PRO A 10 9.666 16.329 0.057 1.00 42.53 H new ATOM 0 HB3 PRO A 10 10.026 16.528 1.760 1.00 42.53 H new ATOM 0 HG2 PRO A 10 10.421 14.107 0.012 1.00 73.03 H new ATOM 0 HG3 PRO A 10 11.500 14.782 1.217 1.00 73.03 H new ATOM 0 HD2 PRO A 10 9.933 12.621 1.758 1.00 22.30 H new ATOM 0 HD3 PRO A 10 10.353 13.781 3.002 1.00 22.30 H new ATOM 107 N ASN A 11 7.558 13.993 -0.511 1.00 24.10 N ATOM 108 CA ASN A 11 6.827 13.673 -1.732 1.00 45.05 C ATOM 109 C ASN A 11 6.351 12.223 -1.717 1.00 25.03 C ATOM 110 O ASN A 11 7.098 11.318 -1.343 1.00 4.34 O ATOM 111 CB ASN A 11 7.708 13.920 -2.958 1.00 51.30 C ATOM 112 CG ASN A 11 7.094 13.369 -4.232 1.00 1.50 C ATOM 113 OD1 ASN A 11 5.807 13.631 -4.429 1.00 5.32 O flip ATOM 114 ND2 ASN A 11 7.770 12.717 -5.028 1.00 44.10 N flip ATOM 0 H ASN A 11 8.184 13.255 -0.189 1.00 24.10 H new ATOM 0 HA ASN A 11 5.953 14.323 -1.784 1.00 45.05 H new ATOM 0 HB2 ASN A 11 7.875 14.991 -3.072 1.00 51.30 H new ATOM 0 HB3 ASN A 11 8.684 13.460 -2.800 1.00 51.30 H new ATOM 0 HD21 ASN A 11 8.756 12.540 -4.835 1.00 44.10 H new ATOM 0 HD22 ASN A 11 7.344 12.353 -5.881 1.00 44.10 H new ATOM 121 N TYR A 12 5.106 12.010 -2.128 1.00 54.12 N ATOM 122 CA TYR A 12 4.530 10.671 -2.160 1.00 50.23 C ATOM 123 C TYR A 12 4.109 10.293 -3.577 1.00 73.04 C ATOM 124 O TYR A 12 4.227 9.139 -3.986 1.00 21.33 O ATOM 125 CB TYR A 12 3.327 10.587 -1.220 1.00 31.11 C ATOM 126 CG TYR A 12 2.599 11.901 -1.050 1.00 32.55 C ATOM 127 CD1 TYR A 12 2.730 12.646 0.117 1.00 73.44 C ATOM 128 CD2 TYR A 12 1.780 12.399 -2.056 1.00 4.51 C ATOM 129 CE1 TYR A 12 2.066 13.847 0.276 1.00 21.11 C ATOM 130 CE2 TYR A 12 1.114 13.600 -1.905 1.00 20.33 C ATOM 131 CZ TYR A 12 1.260 14.319 -0.738 1.00 21.22 C ATOM 132 OH TYR A 12 0.597 15.515 -0.584 1.00 64.34 O ATOM 0 H TYR A 12 4.476 12.748 -2.444 1.00 54.12 H new ATOM 0 HA TYR A 12 5.293 9.968 -1.826 1.00 50.23 H new ATOM 0 HB2 TYR A 12 2.629 9.842 -1.602 1.00 31.11 H new ATOM 0 HB3 TYR A 12 3.663 10.238 -0.243 1.00 31.11 H new ATOM 0 HD1 TYR A 12 3.362 12.279 0.913 1.00 73.44 H new ATOM 0 HD2 TYR A 12 1.662 11.838 -2.971 1.00 4.51 H new ATOM 0 HE1 TYR A 12 2.178 14.413 1.189 1.00 21.11 H new ATOM 0 HE2 TYR A 12 0.482 13.974 -2.697 1.00 20.33 H new ATOM 0 HH TYR A 12 0.073 15.705 -1.390 1.00 64.34 H new ATOM 142 N GLY A 13 3.618 11.278 -4.324 1.00 12.13 N ATOM 143 CA GLY A 13 3.187 11.031 -5.688 1.00 53.20 C ATOM 144 C GLY A 13 2.228 9.861 -5.790 1.00 31.21 C ATOM 145 O GLY A 13 2.440 8.942 -6.581 1.00 73.11 O ATOM 0 H GLY A 13 3.511 12.242 -4.009 1.00 12.13 H new ATOM 0 HA2 GLY A 13 2.706 11.926 -6.082 1.00 53.20 H new ATOM 0 HA3 GLY A 13 4.059 10.837 -6.312 1.00 53.20 H new ATOM 149 N CYS A 14 1.172 9.893 -4.985 1.00 53.11 N ATOM 150 CA CYS A 14 0.177 8.827 -4.985 1.00 43.41 C ATOM 151 C CYS A 14 -0.460 8.677 -6.364 1.00 34.45 C ATOM 152 O CYS A 14 -1.041 9.622 -6.897 1.00 72.32 O ATOM 153 CB CYS A 14 -0.904 9.109 -3.940 1.00 54.11 C ATOM 154 SG CYS A 14 -1.906 7.654 -3.496 1.00 10.54 S ATOM 0 H CYS A 14 0.983 10.646 -4.324 1.00 53.11 H new ATOM 0 HA CYS A 14 0.681 7.894 -4.733 1.00 43.41 H new ATOM 0 HB2 CYS A 14 -0.430 9.499 -3.039 1.00 54.11 H new ATOM 0 HB3 CYS A 14 -1.564 9.890 -4.317 1.00 54.11 H new ATOM 159 N GLY A 15 -0.346 7.483 -6.937 1.00 12.15 N ATOM 160 CA GLY A 15 -0.915 7.230 -8.247 1.00 44.01 C ATOM 161 C GLY A 15 -2.192 6.418 -8.178 1.00 44.13 C ATOM 162 O GLY A 15 -2.485 5.791 -7.160 1.00 32.54 O ATOM 0 H GLY A 15 0.131 6.686 -6.516 1.00 12.15 H new ATOM 0 HA2 GLY A 15 -1.119 8.180 -8.741 1.00 44.01 H new ATOM 0 HA3 GLY A 15 -0.185 6.702 -8.861 1.00 44.01 H new ATOM 166 N THR A 16 -2.958 6.428 -9.266 1.00 64.31 N ATOM 167 CA THR A 16 -4.213 5.690 -9.323 1.00 34.22 C ATOM 168 C THR A 16 -3.963 4.192 -9.469 1.00 22.24 C ATOM 169 O THR A 16 -4.615 3.379 -8.817 1.00 71.55 O ATOM 170 CB THR A 16 -5.093 6.167 -10.494 1.00 10.45 C ATOM 171 OG1 THR A 16 -5.187 7.596 -10.484 1.00 45.22 O ATOM 172 CG2 THR A 16 -6.486 5.561 -10.407 1.00 64.54 C ATOM 0 H THR A 16 -2.730 6.939 -10.119 1.00 64.31 H new ATOM 0 HA THR A 16 -4.734 5.880 -8.385 1.00 34.22 H new ATOM 0 HB THR A 16 -4.630 5.840 -11.425 1.00 10.45 H new ATOM 0 HG1 THR A 16 -5.746 7.892 -11.232 1.00 45.22 H new ATOM 0 HG21 THR A 16 -7.089 5.913 -11.244 1.00 64.54 H new ATOM 0 HG22 THR A 16 -6.413 4.474 -10.444 1.00 64.54 H new ATOM 0 HG23 THR A 16 -6.956 5.862 -9.470 1.00 64.54 H new ATOM 180 N SER A 17 -3.013 3.836 -10.328 1.00 34.15 N ATOM 181 CA SER A 17 -2.680 2.436 -10.562 1.00 12.03 C ATOM 182 C SER A 17 -2.212 1.767 -9.273 1.00 31.13 C ATOM 183 O SER A 17 -2.501 0.596 -9.028 1.00 33.03 O ATOM 184 CB SER A 17 -1.593 2.321 -11.633 1.00 33.33 C ATOM 185 OG SER A 17 -0.461 3.103 -11.297 1.00 13.43 O ATOM 0 H SER A 17 -2.461 4.498 -10.873 1.00 34.15 H new ATOM 0 HA SER A 17 -3.579 1.927 -10.910 1.00 12.03 H new ATOM 0 HB2 SER A 17 -1.298 1.278 -11.745 1.00 33.33 H new ATOM 0 HB3 SER A 17 -1.990 2.645 -12.595 1.00 33.33 H new ATOM 0 HG SER A 17 0.219 3.011 -11.996 1.00 13.43 H new ATOM 191 N CYS A 18 -1.489 2.521 -8.452 1.00 24.35 N ATOM 192 CA CYS A 18 -0.979 2.003 -7.188 1.00 32.23 C ATOM 193 C CYS A 18 -1.816 2.509 -6.016 1.00 51.32 C ATOM 194 O CYS A 18 -1.820 3.702 -5.714 1.00 43.40 O ATOM 195 CB CYS A 18 0.483 2.410 -6.998 1.00 31.43 C ATOM 196 SG CYS A 18 1.397 1.371 -5.814 1.00 43.15 S ATOM 0 H CYS A 18 -1.243 3.493 -8.639 1.00 24.35 H new ATOM 0 HA CYS A 18 -1.045 0.915 -7.217 1.00 32.23 H new ATOM 0 HB2 CYS A 18 0.988 2.372 -7.963 1.00 31.43 H new ATOM 0 HB3 CYS A 18 0.520 3.446 -6.660 1.00 31.43 H new ATOM 201 N SER A 19 -2.522 1.593 -5.362 1.00 20.21 N ATOM 202 CA SER A 19 -3.365 1.947 -4.225 1.00 3.43 C ATOM 203 C SER A 19 -2.663 1.629 -2.908 1.00 20.23 C ATOM 204 O SER A 19 -2.458 2.510 -2.075 1.00 74.33 O ATOM 205 CB SER A 19 -4.697 1.199 -4.300 1.00 33.43 C ATOM 206 OG SER A 19 -5.542 1.553 -3.218 1.00 15.52 O ATOM 0 H SER A 19 -2.528 0.601 -5.599 1.00 20.21 H new ATOM 0 HA SER A 19 -3.555 3.019 -4.265 1.00 3.43 H new ATOM 0 HB2 SER A 19 -5.193 1.427 -5.243 1.00 33.43 H new ATOM 0 HB3 SER A 19 -4.515 0.124 -4.287 1.00 33.43 H new ATOM 0 HG SER A 19 -6.388 1.063 -3.289 1.00 15.52 H new TER 212 SER A 19