USER MOD reduce.3.24.130724 H: found=0, std=0, add=95, rem=0, adj=5 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+ -121:sc= 0.0848 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.411 K(o=-0.41,f=-3.7!) USER MOD Single : A 11 ASN : amide:sc= -0.6 K(o=-0.6,f=-0.028) 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 -54:sc= 0.0918 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.016 -0.710 0.514 1.00 32.21 N ATOM 2 CA GLY A 1 3.097 -0.200 -0.486 1.00 10.01 C ATOM 3 C GLY A 1 3.461 1.198 -0.948 1.00 13.40 C ATOM 4 O GLY A 1 4.481 1.750 -0.536 1.00 54.31 O ATOM 0 H1 GLY A 1 4.453 -1.588 0.168 1.00 32.21 H new ATOM 0 H2 GLY A 1 4.757 -0.003 0.697 1.00 32.21 H new ATOM 0 H3 GLY A 1 3.498 -0.905 1.395 1.00 32.21 H new ATOM 0 HA2 GLY A 1 3.089 -0.872 -1.344 1.00 10.01 H new ATOM 0 HA3 GLY A 1 2.087 -0.193 -0.077 1.00 10.01 H new ATOM 8 N CYS A 2 2.625 1.771 -1.807 1.00 54.31 N ATOM 9 CA CYS A 2 2.864 3.112 -2.328 1.00 64.22 C ATOM 10 C CYS A 2 2.492 4.171 -1.295 1.00 54.40 C ATOM 11 O CYS A 2 1.475 4.057 -0.610 1.00 74.50 O ATOM 12 CB CYS A 2 2.062 3.334 -3.612 1.00 34.44 C ATOM 13 SG CYS A 2 2.368 2.087 -4.905 1.00 65.03 S ATOM 0 H CYS A 2 1.776 1.328 -2.157 1.00 54.31 H new ATOM 0 HA CYS A 2 3.927 3.203 -2.551 1.00 64.22 H new ATOM 0 HB2 CYS A 2 1.000 3.336 -3.368 1.00 34.44 H new ATOM 0 HB3 CYS A 2 2.300 4.320 -4.010 1.00 34.44 H new ATOM 18 N CYS A 3 3.324 5.202 -1.188 1.00 15.51 N ATOM 19 CA CYS A 3 3.084 6.282 -0.239 1.00 44.21 C ATOM 20 C CYS A 3 2.118 7.312 -0.818 1.00 4.42 C ATOM 21 O CYS A 3 2.144 7.600 -2.014 1.00 64.44 O ATOM 22 CB CYS A 3 4.403 6.961 0.137 1.00 43.41 C ATOM 23 SG CYS A 3 5.213 6.250 1.607 1.00 22.54 S ATOM 0 H CYS A 3 4.170 5.312 -1.747 1.00 15.51 H new ATOM 0 HA CYS A 3 2.635 5.851 0.656 1.00 44.21 H new ATOM 0 HB2 CYS A 3 5.087 6.895 -0.709 1.00 43.41 H new ATOM 0 HB3 CYS A 3 4.216 8.020 0.315 1.00 43.41 H new ATOM 28 N CYS A 4 1.264 7.862 0.041 1.00 45.42 N ATOM 29 CA CYS A 4 0.289 8.858 -0.383 1.00 72.31 C ATOM 30 C CYS A 4 0.203 9.999 0.626 1.00 52.41 C ATOM 31 O CYS A 4 0.123 11.169 0.250 1.00 52.24 O ATOM 32 CB CYS A 4 -1.087 8.213 -0.559 1.00 5.11 C ATOM 33 SG CYS A 4 -1.132 6.884 -1.804 1.00 11.23 S ATOM 0 H CYS A 4 1.229 7.634 1.034 1.00 45.42 H new ATOM 0 HA CYS A 4 0.616 9.266 -1.339 1.00 72.31 H new ATOM 0 HB2 CYS A 4 -1.412 7.809 0.400 1.00 5.11 H new ATOM 0 HB3 CYS A 4 -1.804 8.984 -0.840 1.00 5.11 H new ATOM 38 N ASN A 5 0.221 9.651 1.908 1.00 53.30 N ATOM 39 CA ASN A 5 0.145 10.646 2.972 1.00 41.42 C ATOM 40 C ASN A 5 1.440 11.446 3.062 1.00 41.32 C ATOM 41 O ASN A 5 2.507 10.997 2.641 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 8.742 4.538 1.00 73.30 C ATOM 44 OD1 ASN A 5 1.947 8.816 4.481 1.00 73.23 O ATOM 45 ND2 ASN A 5 0.081 7.607 4.798 1.00 13.55 N ATOM 0 H ASN A 5 0.288 8.687 2.236 1.00 53.30 H new ATOM 0 HA ASN A 5 -0.669 11.332 2.737 1.00 41.42 H new ATOM 0 HB2 ASN A 5 0.023 10.680 5.121 1.00 24.43 H new ATOM 0 HB3 ASN A 5 -1.195 9.681 4.353 1.00 24.43 H new ATOM 0 HD21 ASN A 5 0.609 6.750 4.960 1.00 13.55 H new ATOM 0 HD22 ASN A 5 -0.938 7.593 4.835 1.00 13.55 H new ATOM 52 N PRO A 6 1.349 12.658 3.627 1.00 63.24 N ATOM 53 CA PRO A 6 2.504 13.546 3.788 1.00 22.20 C ATOM 54 C PRO A 6 3.491 13.030 4.828 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 0.597 14.466 4.903 1.00 23.33 C ATOM 58 CD PRO A 6 0.110 13.257 4.151 1.00 53.11 C ATOM 0 HA PRO A 6 3.081 13.634 2.867 1.00 22.20 H new ATOM 0 HB2 PRO A 6 2.531 15.386 4.952 1.00 50.30 H new ATOM 0 HB3 PRO A 6 1.704 15.536 3.414 1.00 50.30 H new ATOM 0 HG2 PRO A 6 0.749 14.235 5.957 1.00 23.33 H new ATOM 0 HG3 PRO A 6 -0.132 15.275 4.856 1.00 23.33 H new ATOM 0 HD2 PRO A 6 -0.425 12.567 4.803 1.00 53.11 H new ATOM 0 HD3 PRO A 6 -0.574 13.532 3.348 1.00 53.11 H new ATOM 66 N ALA A 7 2.967 12.401 5.874 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 4.916 10.984 6.368 1.00 71.15 C ATOM 69 O ALA A 7 6.029 10.959 6.893 1.00 70.45 O ATOM 70 CB ALA A 7 2.956 11.062 7.920 1.00 22.10 C ATOM 0 H ALA A 7 1.966 12.255 6.008 1.00 72.43 H new ATOM 0 HA ALA A 7 4.265 12.691 7.465 1.00 32.24 H new ATOM 0 HB1 ALA A 7 3.593 10.662 8.708 1.00 22.10 H new ATOM 0 HB2 ALA A 7 2.201 11.714 8.360 1.00 22.10 H new ATOM 0 HB3 ALA A 7 2.466 10.241 7.397 1.00 22.10 H new ATOM 76 N CYS A 8 4.609 10.268 5.291 1.00 61.15 N ATOM 77 CA CYS A 8 5.583 9.393 4.651 1.00 74.04 C ATOM 78 C CYS A 8 6.864 10.153 4.320 1.00 74.24 C ATOM 79 O CYS A 8 7.967 9.651 4.528 1.00 71.41 O ATOM 80 CB CYS A 8 4.993 8.786 3.376 1.00 21.33 C ATOM 81 SG CYS A 8 6.181 7.809 2.400 1.00 12.45 S ATOM 0 H CYS A 8 3.693 10.277 4.843 1.00 61.15 H new ATOM 0 HA CYS A 8 5.828 8.592 5.348 1.00 74.04 H new ATOM 0 HB2 CYS A 8 4.150 8.150 3.646 1.00 21.33 H new ATOM 0 HB3 CYS A 8 4.600 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 12.179 3.454 1.00 23.44 C ATOM 88 C GLY A 9 7.470 13.463 2.746 1.00 15.53 C ATOM 89 O GLY A 9 6.313 13.883 2.767 1.00 0.00 O ATOM 0 H GLY A 9 5.804 11.807 3.625 1.00 24.22 H new ATOM 0 HA2 GLY A 9 8.417 12.421 4.358 1.00 23.44 H new ATOM 0 HA3 GLY A 9 8.523 11.601 2.813 1.00 23.44 H new ATOM 93 N PRO A 10 8.454 14.110 2.104 1.00 44.03 N ATOM 94 CA PRO A 10 8.233 15.363 1.376 1.00 2.51 C ATOM 95 C PRO A 10 7.406 15.161 0.111 1.00 23.34 C ATOM 96 O PRO A 10 6.648 16.041 -0.293 1.00 30.02 O ATOM 97 CB PRO A 10 9.650 15.821 1.022 1.00 42.53 C ATOM 98 CG PRO A 10 10.458 14.570 0.996 1.00 73.03 C ATOM 99 CD PRO A 10 9.857 13.668 2.038 1.00 22.30 C ATOM 0 HA PRO A 10 7.672 16.086 1.969 1.00 2.51 H new ATOM 0 HB2 PRO A 10 9.673 16.327 0.057 1.00 42.53 H new ATOM 0 HB3 PRO A 10 10.034 16.525 1.760 1.00 42.53 H new ATOM 0 HG2 PRO A 10 10.425 14.105 0.011 1.00 73.03 H new ATOM 0 HG3 PRO A 10 11.505 14.777 1.216 1.00 73.03 H new ATOM 0 HD2 PRO A 10 9.935 12.619 1.754 1.00 22.30 H new ATOM 0 HD3 PRO A 10 10.358 13.776 3.000 1.00 22.30 H new ATOM 107 N ASN A 11 7.560 13.996 -0.511 1.00 24.10 N ATOM 108 CA ASN A 11 6.828 13.679 -1.731 1.00 45.05 C ATOM 109 C ASN A 11 6.353 12.228 -1.719 1.00 25.03 C ATOM 110 O ASN A 11 7.099 11.324 -1.345 1.00 4.34 O ATOM 111 CB ASN A 11 7.705 13.930 -2.959 1.00 51.30 C ATOM 112 CG ASN A 11 7.088 13.388 -4.233 1.00 1.50 C ATOM 113 OD1 ASN A 11 7.759 12.737 -5.034 1.00 5.32 O ATOM 114 ND2 ASN A 11 5.802 13.655 -4.426 1.00 44.10 N ATOM 0 H ASN A 11 8.185 13.257 -0.190 1.00 24.10 H new ATOM 0 HA ASN A 11 5.954 14.329 -1.779 1.00 45.05 H new ATOM 0 HB2 ASN A 11 7.874 15.001 -3.068 1.00 51.30 H new ATOM 0 HB3 ASN A 11 8.680 13.467 -2.806 1.00 51.30 H new ATOM 0 HD21 ASN A 11 5.331 13.317 -5.265 1.00 44.10 H new ATOM 0 HD22 ASN A 11 5.285 14.199 -3.735 1.00 44.10 H new ATOM 121 N TYR A 12 5.109 12.016 -2.133 1.00 54.12 N ATOM 122 CA TYR A 12 4.534 10.676 -2.169 1.00 50.23 C ATOM 123 C TYR A 12 4.116 10.301 -3.586 1.00 73.04 C ATOM 124 O TYR A 12 4.234 9.146 -3.995 1.00 21.33 O ATOM 125 CB TYR A 12 3.329 10.591 -1.230 1.00 31.11 C ATOM 126 CG TYR A 12 2.600 11.904 -1.060 1.00 32.55 C ATOM 127 CD1 TYR A 12 2.725 12.645 0.109 1.00 73.44 C ATOM 128 CD2 TYR A 12 1.783 12.404 -2.067 1.00 4.51 C ATOM 129 CE1 TYR A 12 2.060 13.845 0.269 1.00 21.11 C ATOM 130 CE2 TYR A 12 1.116 13.603 -1.916 1.00 20.33 C ATOM 131 CZ TYR A 12 1.257 14.320 -0.746 1.00 21.22 C ATOM 132 OH TYR A 12 0.592 15.514 -0.592 1.00 64.34 O ATOM 0 H TYR A 12 4.479 12.754 -2.448 1.00 54.12 H new ATOM 0 HA TYR A 12 5.296 9.971 -1.836 1.00 50.23 H new ATOM 0 HB2 TYR A 12 2.632 9.845 -1.613 1.00 31.11 H new ATOM 0 HB3 TYR A 12 3.664 10.242 -0.253 1.00 31.11 H new ATOM 0 HD1 TYR A 12 3.353 12.276 0.906 1.00 73.44 H new ATOM 0 HD2 TYR A 12 1.668 11.845 -2.984 1.00 4.51 H new ATOM 0 HE1 TYR A 12 2.168 14.408 1.184 1.00 21.11 H new ATOM 0 HE2 TYR A 12 0.487 13.978 -2.710 1.00 20.33 H new ATOM 0 HH TYR A 12 0.071 15.705 -1.400 1.00 64.34 H new ATOM 142 N GLY A 13 3.627 11.286 -4.334 1.00 12.13 N ATOM 143 CA GLY A 13 3.199 11.041 -5.698 1.00 53.20 C ATOM 144 C GLY A 13 2.241 9.870 -5.804 1.00 31.21 C ATOM 145 O GLY A 13 2.454 8.953 -6.597 1.00 73.11 O ATOM 0 H GLY A 13 3.520 12.250 -4.018 1.00 12.13 H new ATOM 0 HA2 GLY A 13 2.718 11.937 -6.091 1.00 53.20 H new ATOM 0 HA3 GLY A 13 4.073 10.849 -6.321 1.00 53.20 H new ATOM 149 N CYS A 14 1.182 9.901 -5.001 1.00 53.11 N ATOM 150 CA CYS A 14 0.188 8.834 -5.005 1.00 43.41 C ATOM 151 C CYS A 14 -0.464 8.703 -6.379 1.00 34.45 C ATOM 152 O CYS A 14 -1.102 9.635 -6.866 1.00 72.32 O ATOM 153 CB CYS A 14 -0.881 9.101 -3.944 1.00 54.11 C ATOM 154 SG CYS A 14 -1.872 7.637 -3.503 1.00 10.54 S ATOM 0 H CYS A 14 0.990 10.653 -4.339 1.00 53.11 H new ATOM 0 HA CYS A 14 0.695 7.898 -4.772 1.00 43.41 H new ATOM 0 HB2 CYS A 14 -0.398 9.484 -3.045 1.00 54.11 H new ATOM 0 HB3 CYS A 14 -1.549 9.883 -4.305 1.00 54.11 H new ATOM 159 N GLY A 15 -0.297 7.539 -6.999 1.00 12.15 N ATOM 160 CA GLY A 15 -0.876 7.307 -8.309 1.00 44.01 C ATOM 161 C GLY A 15 -2.145 6.482 -8.246 1.00 44.13 C ATOM 162 O GLY A 15 -2.432 5.847 -7.230 1.00 32.54 O ATOM 0 H GLY A 15 0.229 6.753 -6.617 1.00 12.15 H new ATOM 0 HA2 GLY A 15 -1.093 8.265 -8.781 1.00 44.01 H new ATOM 0 HA3 GLY A 15 -0.147 6.798 -8.940 1.00 44.01 H new ATOM 166 N THR A 16 -2.909 6.489 -9.333 1.00 64.31 N ATOM 167 CA THR A 16 -4.156 5.738 -9.396 1.00 34.22 C ATOM 168 C THR A 16 -3.895 4.237 -9.408 1.00 22.24 C ATOM 169 O THR A 16 -4.595 3.469 -8.747 1.00 71.55 O ATOM 170 CB THR A 16 -4.976 6.114 -10.645 1.00 10.45 C ATOM 171 OG1 THR A 16 -4.919 7.528 -10.861 1.00 45.22 O ATOM 172 CG2 THR A 16 -6.426 5.677 -10.492 1.00 64.54 C ATOM 0 H THR A 16 -2.686 7.007 -10.183 1.00 64.31 H new ATOM 0 HA THR A 16 -4.726 5.998 -8.504 1.00 34.22 H new ATOM 0 HB THR A 16 -4.546 5.598 -11.504 1.00 10.45 H new ATOM 0 HG1 THR A 16 -5.441 7.759 -11.658 1.00 45.22 H new ATOM 0 HG21 THR A 16 -6.985 5.953 -11.386 1.00 64.54 H new ATOM 0 HG22 THR A 16 -6.468 4.596 -10.357 1.00 64.54 H new ATOM 0 HG23 THR A 16 -6.864 6.168 -9.623 1.00 64.54 H new ATOM 180 N SER A 17 -2.881 3.823 -10.162 1.00 34.15 N ATOM 181 CA SER A 17 -2.528 2.412 -10.260 1.00 12.03 C ATOM 182 C SER A 17 -2.225 1.829 -8.884 1.00 31.13 C ATOM 183 O SER A 17 -2.548 0.674 -8.600 1.00 33.03 O ATOM 184 CB SER A 17 -1.319 2.229 -11.181 1.00 33.33 C ATOM 185 OG SER A 17 -1.613 2.657 -12.500 1.00 13.43 O ATOM 0 H SER A 17 -2.290 4.445 -10.714 1.00 34.15 H new ATOM 0 HA SER A 17 -3.381 1.879 -10.681 1.00 12.03 H new ATOM 0 HB2 SER A 17 -0.473 2.795 -10.792 1.00 33.33 H new ATOM 0 HB3 SER A 17 -1.023 1.180 -11.193 1.00 33.33 H new ATOM 0 HG SER A 17 -0.824 2.531 -13.068 1.00 13.43 H new ATOM 191 N CYS A 18 -1.603 2.636 -8.031 1.00 24.35 N ATOM 192 CA CYS A 18 -1.255 2.202 -6.683 1.00 32.23 C ATOM 193 C CYS A 18 -2.490 2.167 -5.787 1.00 51.32 C ATOM 194 O CYS A 18 -3.553 2.667 -6.157 1.00 43.40 O ATOM 195 CB CYS A 18 -0.202 3.134 -6.081 1.00 31.43 C ATOM 196 SG CYS A 18 1.506 2.749 -6.583 1.00 43.15 S ATOM 0 H CYS A 18 -1.330 3.594 -8.249 1.00 24.35 H new ATOM 0 HA CYS A 18 -0.845 1.194 -6.747 1.00 32.23 H new ATOM 0 HB2 CYS A 18 -0.432 4.159 -6.370 1.00 31.43 H new ATOM 0 HB3 CYS A 18 -0.269 3.087 -4.994 1.00 31.43 H new ATOM 201 N SER A 19 -2.343 1.573 -4.608 1.00 20.21 N ATOM 202 CA SER A 19 -3.446 1.468 -3.660 1.00 3.43 C ATOM 203 C SER A 19 -4.613 0.695 -4.268 1.00 20.23 C ATOM 204 O SER A 19 -5.775 0.983 -3.985 1.00 74.33 O ATOM 205 CB SER A 19 -3.911 2.861 -3.231 1.00 33.43 C ATOM 206 OG SER A 19 -4.658 2.801 -2.028 1.00 15.52 O ATOM 0 H SER A 19 -1.470 1.156 -4.286 1.00 20.21 H new ATOM 0 HA SER A 19 -3.090 0.925 -2.784 1.00 3.43 H new ATOM 0 HB2 SER A 19 -3.046 3.510 -3.094 1.00 33.43 H new ATOM 0 HB3 SER A 19 -4.520 3.303 -4.019 1.00 33.43 H new ATOM 0 HG SER A 19 -5.389 2.156 -2.129 1.00 15.52 H new TER 212 SER A 19