USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 77 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 5 ASN : amide:sc= -0.285 K(o=-0.29,f=-3.6!) USER MOD Single : A 11 ASN :FLIP amide:sc= -0.0297 F(o=-0.6,f=-0.03) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0.0219 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 3 3.322 5.198 -1.184 1.00 15.51 N ATOM 19 CA CYS A 3 3.082 6.278 -0.235 1.00 44.21 C ATOM 20 C CYS A 3 2.115 7.307 -0.815 1.00 4.42 C ATOM 21 O CYS A 3 2.140 7.591 -2.013 1.00 64.44 O ATOM 22 CB CYS A 3 4.399 6.957 0.143 1.00 43.41 C ATOM 23 SG CYS A 3 5.207 6.246 1.613 1.00 22.54 S ATOM 0 HA CYS A 3 2.634 5.847 0.660 1.00 44.21 H new ATOM 0 HB2 CYS A 3 5.084 6.892 -0.702 1.00 43.41 H new ATOM 0 HB3 CYS A 3 4.211 8.016 0.321 1.00 43.41 H new ATOM 28 N CYS A 4 1.266 7.860 0.043 1.00 45.42 N ATOM 29 CA CYS A 4 0.290 8.857 -0.382 1.00 72.31 C ATOM 30 C CYS A 4 0.204 9.999 0.627 1.00 52.41 C ATOM 31 O CYS A 4 0.124 11.168 0.252 1.00 52.24 O ATOM 32 CB CYS A 4 -1.086 8.212 -0.558 1.00 5.11 C ATOM 33 SG CYS A 4 -1.130 6.883 -1.803 1.00 11.23 S ATOM 0 H CYS A 4 1.233 7.635 1.037 1.00 45.42 H new ATOM 0 HA CYS A 4 0.617 9.265 -1.338 1.00 72.31 H new ATOM 0 HB2 CYS A 4 -1.411 7.808 0.401 1.00 5.11 H new ATOM 0 HB3 CYS A 4 -1.804 8.983 -0.839 1.00 5.11 H new ATOM 38 N ASN A 5 0.221 9.651 1.909 1.00 53.30 N ATOM 39 CA ASN A 5 0.145 10.646 2.973 1.00 41.42 C ATOM 40 C ASN A 5 1.441 11.446 3.063 1.00 41.32 C ATOM 41 O ASN A 5 2.507 10.997 2.642 1.00 32.22 O ATOM 42 CB ASN A 5 -0.144 9.968 4.313 1.00 24.43 C ATOM 43 CG ASN A 5 0.720 8.743 4.540 1.00 73.30 C ATOM 44 OD1 ASN A 5 1.947 8.831 4.573 1.00 73.23 O ATOM 45 ND2 ASN A 5 0.080 7.589 4.698 1.00 13.55 N ATOM 0 H ASN A 5 0.287 8.687 2.237 1.00 53.30 H new ATOM 0 HA ASN A 5 -0.669 11.332 2.738 1.00 41.42 H new ATOM 0 HB2 ASN A 5 0.022 10.681 5.121 1.00 24.43 H new ATOM 0 HB3 ASN A 5 -1.195 9.680 4.352 1.00 24.43 H new ATOM 0 HD21 ASN A 5 0.608 6.730 4.854 1.00 13.55 H new ATOM 0 HD22 ASN A 5 -0.939 7.562 4.663 1.00 13.55 H new ATOM 52 N PRO A 6 1.349 12.659 3.627 1.00 63.24 N ATOM 53 CA PRO A 6 2.505 13.547 3.788 1.00 22.20 C ATOM 54 C PRO A 6 3.492 13.030 4.829 1.00 51.21 C ATOM 55 O PRO A 6 4.702 13.198 4.686 1.00 71.21 O ATOM 56 CB PRO A 6 1.878 14.863 4.253 1.00 50.30 C ATOM 57 CG PRO A 6 0.598 14.465 4.903 1.00 23.33 C ATOM 58 CD PRO A 6 0.110 13.258 4.152 1.00 53.11 C ATOM 0 HA PRO A 6 3.083 13.636 2.868 1.00 22.20 H new ATOM 0 HB2 PRO A 6 2.530 15.387 4.952 1.00 50.30 H new ATOM 0 HB3 PRO A 6 1.703 15.536 3.414 1.00 50.30 H new ATOM 0 HG2 PRO A 6 0.751 14.233 5.957 1.00 23.33 H new ATOM 0 HG3 PRO A 6 -0.131 15.274 4.857 1.00 23.33 H new ATOM 0 HD2 PRO A 6 -0.425 12.568 4.804 1.00 53.11 H new ATOM 0 HD3 PRO A 6 -0.575 13.533 3.350 1.00 53.11 H new ATOM 66 N ALA A 7 2.967 12.400 5.875 1.00 72.43 N ATOM 67 CA ALA A 7 3.803 11.857 6.937 1.00 32.24 C ATOM 68 C ALA A 7 4.917 10.985 6.369 1.00 71.15 C ATOM 69 O ALA A 7 6.030 10.959 6.895 1.00 70.45 O ATOM 70 CB ALA A 7 2.957 11.063 7.921 1.00 22.10 C ATOM 0 H ALA A 7 1.967 12.253 6.009 1.00 72.43 H new ATOM 0 HA ALA A 7 4.265 12.692 7.464 1.00 32.24 H new ATOM 0 HB1 ALA A 7 3.595 10.663 8.709 1.00 22.10 H new ATOM 0 HB2 ALA A 7 2.202 11.715 8.361 1.00 22.10 H new ATOM 0 HB3 ALA A 7 2.467 10.241 7.399 1.00 22.10 H new ATOM 76 N CYS A 8 4.609 10.269 5.292 1.00 61.15 N ATOM 77 CA CYS A 8 5.582 9.393 4.651 1.00 74.04 C ATOM 78 C CYS A 8 6.864 10.154 4.320 1.00 74.24 C ATOM 79 O CYS A 8 7.968 9.652 4.526 1.00 71.41 O ATOM 80 CB CYS A 8 4.993 8.786 3.377 1.00 21.33 C ATOM 81 SG CYS A 8 6.179 7.805 2.403 1.00 12.45 S ATOM 0 H CYS A 8 3.692 10.279 4.845 1.00 61.15 H new ATOM 0 HA CYS A 8 5.825 8.591 5.348 1.00 74.04 H new ATOM 0 HB2 CYS A 8 4.148 8.152 3.646 1.00 21.33 H new ATOM 0 HB3 CYS A 8 4.602 9.589 2.752 1.00 21.33 H new ATOM 86 N GLY A 9 6.707 11.369 3.805 1.00 24.22 N ATOM 87 CA GLY A 9 7.858 12.180 3.452 1.00 23.44 C ATOM 88 C GLY A 9 7.469 13.464 2.746 1.00 15.53 C ATOM 89 O GLY A 9 6.312 13.882 2.766 1.00 0.00 O ATOM 0 H GLY A 9 5.803 11.807 3.626 1.00 24.22 H new ATOM 0 HA2 GLY A 9 8.419 12.421 4.355 1.00 23.44 H new ATOM 0 HA3 GLY A 9 8.522 11.602 2.809 1.00 23.44 H new ATOM 93 N PRO A 10 8.453 14.110 2.103 1.00 44.03 N ATOM 94 CA PRO A 10 8.232 15.364 1.375 1.00 2.51 C ATOM 95 C PRO A 10 7.405 15.162 0.109 1.00 23.34 C ATOM 96 O PRO A 10 6.645 16.041 -0.293 1.00 30.02 O ATOM 97 CB PRO A 10 9.648 15.822 1.021 1.00 42.53 C ATOM 98 CG PRO A 10 10.456 14.571 0.995 1.00 73.03 C ATOM 99 CD PRO A 10 9.856 13.669 2.037 1.00 22.30 C ATOM 0 HA PRO A 10 7.671 16.086 1.968 1.00 2.51 H new ATOM 0 HB2 PRO A 10 9.671 16.328 0.056 1.00 42.53 H new ATOM 0 HB3 PRO A 10 10.032 16.526 1.759 1.00 42.53 H new ATOM 0 HG2 PRO A 10 10.423 14.105 0.010 1.00 73.03 H new ATOM 0 HG3 PRO A 10 11.503 14.778 1.215 1.00 73.03 H new ATOM 0 HD2 PRO A 10 9.934 12.620 1.753 1.00 22.30 H new ATOM 0 HD3 PRO A 10 10.357 13.777 2.999 1.00 22.30 H new ATOM 107 N ASN A 11 7.559 13.997 -0.512 1.00 24.10 N ATOM 108 CA ASN A 11 6.826 13.680 -1.732 1.00 45.05 C ATOM 109 C ASN A 11 6.352 12.230 -1.720 1.00 25.03 C ATOM 110 O ASN A 11 7.099 11.325 -1.346 1.00 4.34 O ATOM 111 CB ASN A 11 7.705 13.931 -2.959 1.00 51.30 C ATOM 112 CG ASN A 11 7.088 13.385 -4.233 1.00 1.50 C ATOM 113 OD1 ASN A 11 5.802 13.649 -4.429 1.00 5.32 O flip ATOM 114 ND2 ASN A 11 7.762 12.734 -5.032 1.00 44.10 N flip ATOM 0 H ASN A 11 8.184 13.258 -0.191 1.00 24.10 H new ATOM 0 HA ASN A 11 5.952 14.329 -1.781 1.00 45.05 H new ATOM 0 HB2 ASN A 11 7.873 15.002 -3.070 1.00 51.30 H new ATOM 0 HB3 ASN A 11 8.681 13.470 -2.804 1.00 51.30 H new ATOM 0 HD21 ASN A 11 8.748 12.555 -4.841 1.00 44.10 H new ATOM 0 HD22 ASN A 11 7.334 12.374 -5.885 1.00 44.10 H new ATOM 121 N TYR A 12 5.108 12.016 -2.134 1.00 54.12 N ATOM 122 CA TYR A 12 4.534 10.676 -2.170 1.00 50.23 C ATOM 123 C TYR A 12 4.115 10.301 -3.588 1.00 73.04 C ATOM 124 O TYR A 12 4.234 9.146 -3.997 1.00 21.33 O ATOM 125 CB TYR A 12 3.329 10.590 -1.230 1.00 31.11 C ATOM 126 CG TYR A 12 2.599 11.903 -1.061 1.00 32.55 C ATOM 127 CD1 TYR A 12 2.726 12.644 0.108 1.00 73.44 C ATOM 128 CD2 TYR A 12 1.783 12.403 -2.068 1.00 4.51 C ATOM 129 CE1 TYR A 12 2.060 13.844 0.269 1.00 21.11 C ATOM 130 CE2 TYR A 12 1.114 13.603 -1.916 1.00 20.33 C ATOM 131 CZ TYR A 12 1.256 14.319 -0.746 1.00 21.22 C ATOM 132 OH TYR A 12 0.591 15.514 -0.591 1.00 64.34 O ATOM 0 H TYR A 12 4.478 12.753 -2.449 1.00 54.12 H new ATOM 0 HA TYR A 12 5.297 9.972 -1.838 1.00 50.23 H new ATOM 0 HB2 TYR A 12 2.633 9.843 -1.612 1.00 31.11 H new ATOM 0 HB3 TYR A 12 3.665 10.242 -0.253 1.00 31.11 H new ATOM 0 HD1 TYR A 12 3.356 12.276 0.904 1.00 73.44 H new ATOM 0 HD2 TYR A 12 1.669 11.845 -2.985 1.00 4.51 H new ATOM 0 HE1 TYR A 12 2.168 14.407 1.184 1.00 21.11 H new ATOM 0 HE2 TYR A 12 0.484 13.978 -2.709 1.00 20.33 H new ATOM 0 HH TYR A 12 0.069 15.705 -1.398 1.00 64.34 H new ATOM 142 N GLY A 13 3.626 11.286 -4.334 1.00 12.13 N ATOM 143 CA GLY A 13 3.198 11.040 -5.699 1.00 53.20 C ATOM 144 C GLY A 13 2.239 9.870 -5.804 1.00 31.21 C ATOM 145 O GLY A 13 2.453 8.953 -6.597 1.00 73.11 O ATOM 0 H GLY A 13 3.518 12.250 -4.018 1.00 12.13 H new ATOM 0 HA2 GLY A 13 2.718 11.936 -6.093 1.00 53.20 H new ATOM 0 HA3 GLY A 13 4.072 10.847 -6.321 1.00 53.20 H new ATOM 149 N CYS A 14 1.181 9.901 -5.002 1.00 53.11 N ATOM 150 CA CYS A 14 0.186 8.835 -5.006 1.00 43.41 C ATOM 151 C CYS A 14 -0.467 8.706 -6.378 1.00 34.45 C ATOM 152 O CYS A 14 -1.082 9.649 -6.876 1.00 72.32 O ATOM 153 CB CYS A 14 -0.881 9.100 -3.942 1.00 54.11 C ATOM 154 SG CYS A 14 -1.871 7.636 -3.501 1.00 10.54 S ATOM 0 H CYS A 14 0.990 10.653 -4.340 1.00 53.11 H new ATOM 0 HA CYS A 14 0.693 7.898 -4.776 1.00 43.41 H new ATOM 0 HB2 CYS A 14 -0.396 9.481 -3.043 1.00 54.11 H new ATOM 0 HB3 CYS A 14 -1.549 9.883 -4.300 1.00 54.11 H new ATOM 159 N GLY A 15 -0.332 7.530 -6.985 1.00 12.15 N ATOM 160 CA GLY A 15 -0.915 7.300 -8.294 1.00 44.01 C ATOM 161 C GLY A 15 -2.179 6.465 -8.226 1.00 44.13 C ATOM 162 O GLY A 15 -2.451 5.816 -7.216 1.00 32.54 O ATOM 0 H GLY A 15 0.170 6.733 -6.594 1.00 12.15 H new ATOM 0 HA2 GLY A 15 -1.141 8.258 -8.761 1.00 44.01 H new ATOM 0 HA3 GLY A 15 -0.186 6.799 -8.930 1.00 44.01 H new ATOM 166 N THR A 16 -2.955 6.480 -9.306 1.00 64.31 N ATOM 167 CA THR A 16 -4.197 5.721 -9.365 1.00 34.22 C ATOM 168 C THR A 16 -3.927 4.221 -9.345 1.00 22.24 C ATOM 169 O THR A 16 -4.619 3.466 -8.664 1.00 71.55 O ATOM 170 CB THR A 16 -5.008 6.068 -10.628 1.00 10.45 C ATOM 171 OG1 THR A 16 -4.810 7.444 -10.974 1.00 45.22 O ATOM 172 CG2 THR A 16 -6.490 5.804 -10.408 1.00 64.54 C ATOM 0 H THR A 16 -2.744 7.010 -10.152 1.00 64.31 H new ATOM 0 HA THR A 16 -4.776 5.995 -8.483 1.00 34.22 H new ATOM 0 HB THR A 16 -4.659 5.434 -11.443 1.00 10.45 H new ATOM 0 HG1 THR A 16 -5.327 7.657 -11.779 1.00 45.22 H new ATOM 0 HG21 THR A 16 -7.043 6.056 -11.313 1.00 64.54 H new ATOM 0 HG22 THR A 16 -6.641 4.751 -10.172 1.00 64.54 H new ATOM 0 HG23 THR A 16 -6.850 6.416 -9.581 1.00 64.54 H new ATOM 180 N SER A 17 -2.915 3.797 -10.096 1.00 34.15 N ATOM 181 CA SER A 17 -2.555 2.386 -10.166 1.00 12.03 C ATOM 182 C SER A 17 -2.192 1.848 -8.786 1.00 31.13 C ATOM 183 O SER A 17 -2.491 0.700 -8.455 1.00 33.03 O ATOM 184 CB SER A 17 -1.385 2.184 -11.129 1.00 33.33 C ATOM 185 OG SER A 17 -1.707 2.648 -12.429 1.00 13.43 O ATOM 0 H SER A 17 -2.331 4.410 -10.664 1.00 34.15 H new ATOM 0 HA SER A 17 -3.419 1.834 -10.535 1.00 12.03 H new ATOM 0 HB2 SER A 17 -0.508 2.714 -10.757 1.00 33.33 H new ATOM 0 HB3 SER A 17 -1.124 1.127 -11.171 1.00 33.33 H new ATOM 0 HG SER A 17 -0.942 2.509 -13.025 1.00 13.43 H new