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+ -131:sc= 0.077 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.365 K(o=-0.36,f=-3.7!) USER MOD Single : A 11 ASN :FLIP amide:sc= -0.0318 F(o=-0.64,f=-0.032) 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= 0.0204 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.353 -0.452 -0.183 1.00 32.21 N ATOM 2 CA GLY A 1 1.351 0.174 -1.492 1.00 10.01 C ATOM 3 C GLY A 1 2.231 1.408 -1.546 1.00 13.40 C ATOM 4 O GLY A 1 3.058 1.628 -0.660 1.00 54.31 O ATOM 0 H1 GLY A 1 1.525 -1.472 -0.286 1.00 32.21 H new ATOM 0 H2 GLY A 1 2.104 -0.032 0.401 1.00 32.21 H new ATOM 0 H3 GLY A 1 0.432 -0.301 0.276 1.00 32.21 H new ATOM 0 HA2 GLY A 1 1.693 -0.545 -2.236 1.00 10.01 H new ATOM 0 HA3 GLY A 1 0.330 0.447 -1.759 1.00 10.01 H new ATOM 8 N CYS A 2 2.054 2.213 -2.587 1.00 54.31 N ATOM 9 CA CYS A 2 2.839 3.431 -2.755 1.00 64.22 C ATOM 10 C CYS A 2 2.403 4.500 -1.757 1.00 54.40 C ATOM 11 O CYS A 2 1.215 4.656 -1.474 1.00 74.50 O ATOM 12 CB CYS A 2 2.696 3.961 -4.182 1.00 34.44 C ATOM 13 SG CYS A 2 3.054 2.727 -5.474 1.00 65.03 S ATOM 0 H CYS A 2 1.374 2.045 -3.328 1.00 54.31 H new ATOM 0 HA CYS A 2 3.885 3.189 -2.568 1.00 64.22 H new ATOM 0 HB2 CYS A 2 1.680 4.332 -4.320 1.00 34.44 H new ATOM 0 HB3 CYS A 2 3.366 4.811 -4.311 1.00 34.44 H new ATOM 18 N CYS A 3 3.374 5.237 -1.227 1.00 15.51 N ATOM 19 CA CYS A 3 3.094 6.292 -0.261 1.00 44.21 C ATOM 20 C CYS A 3 2.117 7.312 -0.838 1.00 4.42 C ATOM 21 O CYS A 3 2.123 7.584 -2.039 1.00 64.44 O ATOM 22 CB CYS A 3 4.391 6.991 0.153 1.00 43.41 C ATOM 23 SG CYS A 3 5.204 6.248 1.606 1.00 22.54 S ATOM 0 H CYS A 3 4.363 5.122 -1.451 1.00 15.51 H new ATOM 0 HA CYS A 3 2.639 5.834 0.617 1.00 44.21 H new ATOM 0 HB2 CYS A 3 5.085 6.973 -0.687 1.00 43.41 H new ATOM 0 HB3 CYS A 3 4.175 8.038 0.366 1.00 43.41 H new ATOM 28 N CYS A 4 1.277 7.873 0.026 1.00 45.42 N ATOM 29 CA CYS A 4 0.293 8.862 -0.395 1.00 72.31 C ATOM 30 C CYS A 4 0.204 10.004 0.612 1.00 52.41 C ATOM 31 O CYS A 4 0.118 11.173 0.235 1.00 52.24 O ATOM 32 CB CYS A 4 -1.080 8.207 -0.563 1.00 5.11 C ATOM 33 SG CYS A 4 -1.132 6.904 -1.834 1.00 11.23 S ATOM 0 H CYS A 4 1.259 7.659 1.023 1.00 45.42 H new ATOM 0 HA CYS A 4 0.613 9.271 -1.353 1.00 72.31 H new ATOM 0 HB2 CYS A 4 -1.386 7.780 0.392 1.00 5.11 H new ATOM 0 HB3 CYS A 4 -1.809 8.976 -0.817 1.00 5.11 H new ATOM 38 N ASN A 5 0.227 9.658 1.894 1.00 53.30 N ATOM 39 CA ASN A 5 0.149 10.654 2.958 1.00 41.42 C ATOM 40 C ASN A 5 1.447 11.450 3.053 1.00 41.32 C ATOM 41 O ASN A 5 2.514 10.998 2.637 1.00 32.22 O ATOM 42 CB ASN A 5 -0.149 9.978 4.297 1.00 24.43 C ATOM 43 CG ASN A 5 0.712 8.752 4.530 1.00 73.30 C ATOM 44 OD1 ASN A 5 1.941 8.828 4.504 1.00 73.23 O ATOM 45 ND2 ASN A 5 0.070 7.613 4.759 1.00 13.55 N ATOM 0 H ASN A 5 0.299 8.695 2.223 1.00 53.30 H new ATOM 0 HA ASN A 5 -0.662 11.343 2.719 1.00 41.42 H new ATOM 0 HB2 ASN A 5 0.013 10.691 5.105 1.00 24.43 H new ATOM 0 HB3 ASN A 5 -1.200 9.692 4.330 1.00 24.43 H new ATOM 0 HD21 ASN A 5 0.596 6.755 4.922 1.00 13.55 H new ATOM 0 HD22 ASN A 5 -0.950 7.596 4.772 1.00 13.55 H new ATOM 52 N PRO A 6 1.356 12.664 3.615 1.00 63.24 N ATOM 53 CA PRO A 6 2.514 13.549 3.780 1.00 22.20 C ATOM 54 C PRO A 6 3.495 13.030 4.825 1.00 51.21 C ATOM 55 O PRO A 6 4.707 13.198 4.691 1.00 71.21 O ATOM 56 CB PRO A 6 1.889 14.868 4.240 1.00 50.30 C ATOM 57 CG PRO A 6 0.605 14.475 4.884 1.00 23.33 C ATOM 58 CD PRO A 6 0.117 13.268 4.133 1.00 53.11 C ATOM 0 HA PRO A 6 3.096 13.635 2.863 1.00 22.20 H new ATOM 0 HB2 PRO A 6 2.540 15.391 4.941 1.00 50.30 H new ATOM 0 HB3 PRO A 6 1.720 15.541 3.399 1.00 50.30 H new ATOM 0 HG2 PRO A 6 0.752 14.245 5.939 1.00 23.33 H new ATOM 0 HG3 PRO A 6 -0.121 15.286 4.833 1.00 23.33 H new ATOM 0 HD2 PRO A 6 -0.423 12.581 4.784 1.00 53.11 H new ATOM 0 HD3 PRO A 6 -0.563 13.544 3.327 1.00 53.11 H new ATOM 66 N ALA A 7 2.963 12.401 5.868 1.00 72.43 N ATOM 67 CA ALA A 7 3.792 11.856 6.936 1.00 32.24 C ATOM 68 C ALA A 7 4.908 10.982 6.373 1.00 71.15 C ATOM 69 O ALA A 7 6.018 10.954 6.905 1.00 70.45 O ATOM 70 CB ALA A 7 2.939 11.061 7.914 1.00 22.10 C ATOM 0 H ALA A 7 1.961 12.256 5.996 1.00 72.43 H new ATOM 0 HA ALA A 7 4.251 12.690 7.467 1.00 32.24 H new ATOM 0 HB1 ALA A 7 3.572 10.660 8.706 1.00 22.10 H new ATOM 0 HB2 ALA A 7 2.182 11.713 8.349 1.00 22.10 H new ATOM 0 HB3 ALA A 7 2.452 10.240 7.388 1.00 22.10 H new ATOM 76 N CYS A 8 4.607 10.268 5.293 1.00 61.15 N ATOM 77 CA CYS A 8 5.583 9.392 4.657 1.00 74.04 C ATOM 78 C CYS A 8 6.864 10.153 4.327 1.00 74.24 C ATOM 79 O CYS A 8 7.967 9.654 4.536 1.00 71.41 O ATOM 80 CB CYS A 8 4.997 8.780 3.384 1.00 21.33 C ATOM 81 SG CYS A 8 6.184 7.788 2.422 1.00 12.45 S ATOM 0 H CYS A 8 3.693 10.279 4.840 1.00 61.15 H new ATOM 0 HA CYS A 8 5.827 8.593 5.357 1.00 74.04 H new ATOM 0 HB2 CYS A 8 4.148 8.151 3.653 1.00 21.33 H new ATOM 0 HB3 CYS A 8 4.613 9.581 2.752 1.00 21.33 H new ATOM 86 N GLY A 9 6.706 11.368 3.808 1.00 24.22 N ATOM 87 CA GLY A 9 7.856 12.179 3.457 1.00 23.44 C ATOM 88 C GLY A 9 7.468 13.461 2.747 1.00 15.53 C ATOM 89 O GLY A 9 6.309 13.878 2.764 1.00 0.00 O ATOM 0 H GLY A 9 5.802 11.804 3.625 1.00 24.22 H new ATOM 0 HA2 GLY A 9 8.414 12.423 4.361 1.00 23.44 H new ATOM 0 HA3 GLY A 9 8.523 11.601 2.817 1.00 23.44 H new ATOM 93 N PRO A 10 8.452 14.110 2.107 1.00 44.03 N ATOM 94 CA PRO A 10 8.231 15.362 1.378 1.00 2.51 C ATOM 95 C PRO A 10 7.409 15.157 0.110 1.00 23.34 C ATOM 96 O PRO A 10 6.647 16.034 -0.296 1.00 30.02 O ATOM 97 CB PRO A 10 9.648 15.823 1.028 1.00 42.53 C ATOM 98 CG PRO A 10 10.459 14.574 1.007 1.00 73.03 C ATOM 99 CD PRO A 10 9.856 13.671 2.047 1.00 22.30 C ATOM 0 HA PRO A 10 7.667 16.084 1.969 1.00 2.51 H new ATOM 0 HB2 PRO A 10 9.673 16.327 0.062 1.00 42.53 H new ATOM 0 HB3 PRO A 10 10.028 16.529 1.766 1.00 42.53 H new ATOM 0 HG2 PRO A 10 10.432 14.108 0.022 1.00 73.03 H new ATOM 0 HG3 PRO A 10 11.505 14.784 1.231 1.00 73.03 H new ATOM 0 HD2 PRO A 10 9.937 12.622 1.764 1.00 22.30 H new ATOM 0 HD3 PRO A 10 10.353 13.780 3.011 1.00 22.30 H new ATOM 107 N ASN A 11 7.568 13.992 -0.511 1.00 24.10 N ATOM 108 CA ASN A 11 6.841 13.673 -1.734 1.00 45.05 C ATOM 109 C ASN A 11 6.360 12.225 -1.717 1.00 25.03 C ATOM 110 O ASN A 11 7.102 11.317 -1.342 1.00 4.34 O ATOM 111 CB ASN A 11 7.727 13.913 -2.956 1.00 51.30 C ATOM 112 CG ASN A 11 7.113 13.369 -4.232 1.00 1.50 C ATOM 113 OD1 ASN A 11 5.826 13.630 -4.427 1.00 5.32 O flip ATOM 114 ND2 ASN A 11 7.788 12.720 -5.032 1.00 44.10 N flip ATOM 0 H ASN A 11 8.193 13.254 -0.187 1.00 24.10 H new ATOM 0 HA ASN A 11 5.971 14.327 -1.791 1.00 45.05 H new ATOM 0 HB2 ASN A 11 7.904 14.983 -3.069 1.00 51.30 H new ATOM 0 HB3 ASN A 11 8.698 13.445 -2.795 1.00 51.30 H new ATOM 0 HD21 ASN A 11 8.774 12.543 -4.842 1.00 44.10 H new ATOM 0 HD22 ASN A 11 7.361 12.359 -5.885 1.00 44.10 H new ATOM 121 N TYR A 12 5.113 12.016 -2.127 1.00 54.12 N ATOM 122 CA TYR A 12 4.532 10.680 -2.158 1.00 50.23 C ATOM 123 C TYR A 12 4.110 10.301 -3.574 1.00 73.04 C ATOM 124 O TYR A 12 4.224 9.147 -3.982 1.00 21.33 O ATOM 125 CB TYR A 12 3.329 10.601 -1.217 1.00 31.11 C ATOM 126 CG TYR A 12 2.605 11.918 -1.050 1.00 32.55 C ATOM 127 CD1 TYR A 12 2.738 12.663 0.115 1.00 73.44 C ATOM 128 CD2 TYR A 12 1.787 12.417 -2.056 1.00 4.51 C ATOM 129 CE1 TYR A 12 2.078 13.867 0.273 1.00 21.11 C ATOM 130 CE2 TYR A 12 1.125 13.620 -1.908 1.00 20.33 C ATOM 131 CZ TYR A 12 1.273 14.340 -0.741 1.00 21.22 C ATOM 132 OH TYR A 12 0.613 15.539 -0.589 1.00 64.34 O ATOM 0 H TYR A 12 4.486 12.756 -2.442 1.00 54.12 H new ATOM 0 HA TYR A 12 5.293 9.974 -1.824 1.00 50.23 H new ATOM 0 HB2 TYR A 12 2.629 9.857 -1.597 1.00 31.11 H new ATOM 0 HB3 TYR A 12 3.665 10.254 -0.240 1.00 31.11 H new ATOM 0 HD1 TYR A 12 3.368 12.295 0.911 1.00 73.44 H new ATOM 0 HD2 TYR A 12 1.667 11.854 -2.970 1.00 4.51 H new ATOM 0 HE1 TYR A 12 2.192 14.434 1.185 1.00 21.11 H new ATOM 0 HE2 TYR A 12 0.495 13.995 -2.701 1.00 20.33 H new ATOM 0 HH TYR A 12 0.089 15.729 -1.395 1.00 64.34 H new ATOM 142 N GLY A 13 3.621 11.286 -4.322 1.00 12.13 N ATOM 143 CA GLY A 13 3.189 11.040 -5.685 1.00 53.20 C ATOM 144 C GLY A 13 2.229 9.871 -5.785 1.00 31.21 C ATOM 145 O GLY A 13 2.438 8.951 -6.577 1.00 73.11 O ATOM 0 H GLY A 13 3.516 12.251 -4.007 1.00 12.13 H new ATOM 0 HA2 GLY A 13 2.708 11.936 -6.078 1.00 53.20 H new ATOM 0 HA3 GLY A 13 4.061 10.845 -6.310 1.00 53.20 H new ATOM 149 N CYS A 14 1.171 9.905 -4.981 1.00 53.11 N ATOM 150 CA CYS A 14 0.176 8.842 -4.980 1.00 43.41 C ATOM 151 C CYS A 14 -0.458 8.689 -6.360 1.00 34.45 C ATOM 152 O CYS A 14 -1.113 9.603 -6.858 1.00 72.32 O ATOM 153 CB CYS A 14 -0.908 9.128 -3.939 1.00 54.11 C ATOM 154 SG CYS A 14 -1.921 7.679 -3.500 1.00 10.54 S ATOM 0 H CYS A 14 0.982 10.659 -4.321 1.00 53.11 H new ATOM 0 HA CYS A 14 0.679 7.910 -4.724 1.00 43.41 H new ATOM 0 HB2 CYS A 14 -0.436 9.515 -3.036 1.00 54.11 H new ATOM 0 HB3 CYS A 14 -1.562 9.913 -4.318 1.00 54.11 H new ATOM 159 N GLY A 15 -0.258 7.525 -6.973 1.00 12.15 N ATOM 160 CA GLY A 15 -0.816 7.274 -8.288 1.00 44.01 C ATOM 161 C GLY A 15 -2.053 6.399 -8.236 1.00 44.13 C ATOM 162 O GLY A 15 -2.276 5.683 -7.259 1.00 32.54 O ATOM 0 H GLY A 15 0.281 6.752 -6.581 1.00 12.15 H new ATOM 0 HA2 GLY A 15 -1.066 8.224 -8.760 1.00 44.01 H new ATOM 0 HA3 GLY A 15 -0.062 6.796 -8.914 1.00 44.01 H new ATOM 166 N THR A 16 -2.862 6.457 -9.289 1.00 64.31 N ATOM 167 CA THR A 16 -4.084 5.666 -9.359 1.00 34.22 C ATOM 168 C THR A 16 -3.771 4.177 -9.448 1.00 22.24 C ATOM 169 O THR A 16 -4.415 3.357 -8.794 1.00 71.55 O ATOM 170 CB THR A 16 -4.947 6.071 -10.568 1.00 10.45 C ATOM 171 OG1 THR A 16 -4.941 7.495 -10.720 1.00 45.22 O ATOM 172 CG2 THR A 16 -6.377 5.580 -10.402 1.00 64.54 C ATOM 0 H THR A 16 -2.693 7.044 -10.106 1.00 64.31 H new ATOM 0 HA THR A 16 -4.641 5.863 -8.443 1.00 34.22 H new ATOM 0 HB THR A 16 -4.522 5.609 -11.459 1.00 10.45 H new ATOM 0 HG1 THR A 16 -5.491 7.744 -11.492 1.00 45.22 H new ATOM 0 HG21 THR A 16 -6.967 5.878 -11.269 1.00 64.54 H new ATOM 0 HG22 THR A 16 -6.381 4.493 -10.317 1.00 64.54 H new ATOM 0 HG23 THR A 16 -6.809 6.016 -9.501 1.00 64.54 H new ATOM 180 N SER A 17 -2.778 3.833 -10.262 1.00 34.15 N ATOM 181 CA SER A 17 -2.381 2.441 -10.438 1.00 12.03 C ATOM 182 C SER A 17 -1.907 1.839 -9.119 1.00 31.13 C ATOM 183 O SER A 17 -2.148 0.666 -8.836 1.00 33.03 O ATOM 184 CB SER A 17 -1.274 2.333 -11.488 1.00 33.33 C ATOM 185 OG SER A 17 -1.502 3.229 -12.563 1.00 13.43 O ATOM 0 H SER A 17 -2.234 4.499 -10.810 1.00 34.15 H new ATOM 0 HA SER A 17 -3.252 1.882 -10.780 1.00 12.03 H new ATOM 0 HB2 SER A 17 -0.310 2.549 -11.028 1.00 33.33 H new ATOM 0 HB3 SER A 17 -1.225 1.312 -11.866 1.00 33.33 H new ATOM 0 HG SER A 17 -0.780 3.142 -13.220 1.00 13.43 H new ATOM 191 N CYS A 18 -1.230 2.652 -8.316 1.00 24.35 N ATOM 192 CA CYS A 18 -0.719 2.203 -7.026 1.00 32.23 C ATOM 193 C CYS A 18 -1.863 1.933 -6.052 1.00 51.32 C ATOM 194 O CYS A 18 -1.871 0.921 -5.352 1.00 43.40 O ATOM 195 CB CYS A 18 0.230 3.248 -6.437 1.00 31.43 C ATOM 196 SG CYS A 18 1.933 3.148 -7.076 1.00 43.15 S ATOM 0 H CYS A 18 -1.022 3.626 -8.536 1.00 24.35 H new ATOM 0 HA CYS A 18 -0.172 1.274 -7.184 1.00 32.23 H new ATOM 0 HB2 CYS A 18 -0.167 4.242 -6.644 1.00 31.43 H new ATOM 0 HB3 CYS A 18 0.252 3.133 -5.353 1.00 31.43 H new ATOM 201 N SER A 19 -2.828 2.847 -6.015 1.00 20.21 N ATOM 202 CA SER A 19 -3.975 2.709 -5.125 1.00 3.43 C ATOM 203 C SER A 19 -5.161 2.089 -5.858 1.00 20.23 C ATOM 204 O SER A 19 -5.985 1.403 -5.257 1.00 74.33 O ATOM 205 CB SER A 19 -4.371 4.074 -4.555 1.00 33.43 C ATOM 206 OG SER A 19 -5.753 4.115 -4.245 1.00 15.52 O ATOM 0 H SER A 19 -2.838 3.689 -6.590 1.00 20.21 H new ATOM 0 HA SER A 19 -3.691 2.048 -4.306 1.00 3.43 H new ATOM 0 HB2 SER A 19 -3.787 4.280 -3.658 1.00 33.43 H new ATOM 0 HB3 SER A 19 -4.133 4.856 -5.276 1.00 33.43 H new ATOM 0 HG SER A 19 -5.981 4.996 -3.881 1.00 15.52 H new TER 212 SER A 19