USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 73 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 ILE N :NH3+ -159:sc= -0.155 (180deg=-0.912) USER MOD Single : A 4 ASN : amide:sc= -0.127 X(o=-0.13,f=0) USER MOD Single : A 10 ASN : amide:sc= -0.636 X(o=-0.64,f=-0.83) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.426 -0.050 -0.103 1.00 1.14 N ATOM 2 CA ILE A 1 2.251 -0.022 -1.304 1.00 14.30 C ATOM 3 C ILE A 1 1.943 1.207 -2.154 1.00 61.05 C ATOM 4 O ILE A 1 1.341 1.101 -3.223 1.00 62.34 O ATOM 5 CB ILE A 1 2.045 -1.286 -2.158 1.00 43.05 C ATOM 6 CG1 ILE A 1 2.259 -2.541 -1.308 1.00 11.04 C ATOM 7 CG2 ILE A 1 2.992 -1.281 -3.350 1.00 63.22 C ATOM 8 CD1 ILE A 1 1.991 -3.829 -2.056 1.00 71.50 C ATOM 0 H1 ILE A 1 1.874 -0.659 0.612 1.00 1.14 H new ATOM 0 H2 ILE A 1 1.330 0.914 0.275 1.00 1.14 H new ATOM 0 H3 ILE A 1 0.485 -0.426 -0.337 1.00 1.14 H new ATOM 0 HA ILE A 1 3.289 0.018 -0.973 1.00 14.30 H new ATOM 0 HB ILE A 1 1.021 -1.291 -2.532 1.00 43.05 H new ATOM 0 HG12 ILE A 1 3.285 -2.550 -0.940 1.00 11.04 H new ATOM 0 HG13 ILE A 1 1.608 -2.495 -0.435 1.00 11.04 H new ATOM 0 HG21 ILE A 1 2.834 -2.181 -3.944 1.00 63.22 H new ATOM 0 HG22 ILE A 1 2.798 -0.402 -3.965 1.00 63.22 H new ATOM 0 HG23 ILE A 1 4.023 -1.256 -2.996 1.00 63.22 H new ATOM 0 HD11 ILE A 1 2.162 -4.677 -1.393 1.00 71.50 H new ATOM 0 HD12 ILE A 1 0.957 -3.841 -2.401 1.00 71.50 H new ATOM 0 HD13 ILE A 1 2.660 -3.898 -2.913 1.00 71.50 H new ATOM 20 N CYS A 2 2.361 2.373 -1.672 1.00 13.51 N ATOM 21 CA CYS A 2 2.133 3.623 -2.387 1.00 21.12 C ATOM 22 C CYS A 2 3.106 3.769 -3.553 1.00 62.32 C ATOM 23 O CYS A 2 4.315 3.887 -3.355 1.00 1.20 O ATOM 24 CB CYS A 2 2.277 4.812 -1.436 1.00 22.33 C ATOM 25 SG CYS A 2 1.785 6.408 -2.162 1.00 31.11 S ATOM 0 H CYS A 2 2.860 2.478 -0.788 1.00 13.51 H new ATOM 0 HA CYS A 2 1.118 3.605 -2.785 1.00 21.12 H new ATOM 0 HB2 CYS A 2 1.674 4.628 -0.547 1.00 22.33 H new ATOM 0 HB3 CYS A 2 3.315 4.878 -1.109 1.00 22.33 H new ATOM 30 N CYS A 3 2.570 3.758 -4.769 1.00 74.24 N ATOM 31 CA CYS A 3 3.389 3.888 -5.967 1.00 62.44 C ATOM 32 C CYS A 3 3.134 5.225 -6.658 1.00 75.43 C ATOM 33 O CYS A 3 3.211 5.329 -7.882 1.00 43.11 O ATOM 34 CB CYS A 3 3.101 2.739 -6.935 1.00 42.32 C ATOM 35 SG CYS A 3 4.444 2.414 -8.123 1.00 25.22 S ATOM 0 H CYS A 3 1.571 3.660 -4.950 1.00 74.24 H new ATOM 0 HA CYS A 3 4.436 3.847 -5.667 1.00 62.44 H new ATOM 0 HB2 CYS A 3 2.911 1.833 -6.360 1.00 42.32 H new ATOM 0 HB3 CYS A 3 2.188 2.963 -7.487 1.00 42.32 H new ATOM 40 N ASN A 4 2.829 6.246 -5.864 1.00 45.11 N ATOM 41 CA ASN A 4 2.561 7.577 -6.398 1.00 62.00 C ATOM 42 C ASN A 4 3.857 8.364 -6.571 1.00 4.32 C ATOM 43 O ASN A 4 4.891 8.041 -5.987 1.00 42.42 O ATOM 44 CB ASN A 4 1.608 8.338 -5.474 1.00 1.22 C ATOM 45 CG ASN A 4 0.152 8.115 -5.835 1.00 64.53 C ATOM 46 OD1 ASN A 4 -0.599 9.067 -6.048 1.00 74.33 O ATOM 47 ND2 ASN A 4 -0.252 6.853 -5.905 1.00 5.23 N ATOM 0 H ASN A 4 2.761 6.178 -4.849 1.00 45.11 H new ATOM 0 HA ASN A 4 2.093 7.462 -7.376 1.00 62.00 H new ATOM 0 HB2 ASN A 4 1.776 8.023 -4.444 1.00 1.22 H new ATOM 0 HB3 ASN A 4 1.833 9.404 -5.523 1.00 1.22 H new ATOM 0 HD21 ASN A 4 -1.221 6.640 -6.144 1.00 5.23 H new ATOM 0 HD22 ASN A 4 0.406 6.096 -5.720 1.00 5.23 H new ATOM 54 N PRO A 5 3.801 9.423 -7.393 1.00 42.30 N ATOM 55 CA PRO A 5 4.960 10.279 -7.661 1.00 2.01 C ATOM 56 C PRO A 5 5.355 11.117 -6.451 1.00 61.25 C ATOM 57 O PRO A 5 6.529 11.427 -6.255 1.00 43.04 O ATOM 58 CB PRO A 5 4.479 11.179 -8.802 1.00 63.32 C ATOM 59 CG PRO A 5 2.997 11.214 -8.659 1.00 4.15 C ATOM 60 CD PRO A 5 2.601 9.865 -8.124 1.00 44.44 C ATOM 0 HA PRO A 5 5.849 9.697 -7.904 1.00 2.01 H new ATOM 0 HB2 PRO A 5 4.908 12.178 -8.725 1.00 63.32 H new ATOM 0 HB3 PRO A 5 4.774 10.779 -9.772 1.00 63.32 H new ATOM 0 HG2 PRO A 5 2.689 12.009 -7.980 1.00 4.15 H new ATOM 0 HG3 PRO A 5 2.517 11.410 -9.618 1.00 4.15 H new ATOM 0 HD2 PRO A 5 1.733 9.932 -7.468 1.00 44.44 H new ATOM 0 HD3 PRO A 5 2.342 9.174 -8.927 1.00 44.44 H new ATOM 68 N ALA A 6 4.366 11.479 -5.640 1.00 74.14 N ATOM 69 CA ALA A 6 4.611 12.279 -4.446 1.00 74.14 C ATOM 70 C ALA A 6 5.150 11.418 -3.310 1.00 31.40 C ATOM 71 O ALA A 6 5.943 11.881 -2.489 1.00 54.31 O ATOM 72 CB ALA A 6 3.335 12.987 -4.015 1.00 60.01 C ATOM 0 H ALA A 6 3.388 11.231 -5.788 1.00 74.14 H new ATOM 0 HA ALA A 6 5.365 13.028 -4.688 1.00 74.14 H new ATOM 0 HB1 ALA A 6 3.532 13.581 -3.122 1.00 60.01 H new ATOM 0 HB2 ALA A 6 2.993 13.641 -4.817 1.00 60.01 H new ATOM 0 HB3 ALA A 6 2.565 12.247 -3.796 1.00 60.01 H new ATOM 78 N CYS A 7 4.716 10.163 -3.266 1.00 72.21 N ATOM 79 CA CYS A 7 5.154 9.237 -2.230 1.00 63.12 C ATOM 80 C CYS A 7 6.648 8.952 -2.351 1.00 45.43 C ATOM 81 O CYS A 7 7.326 8.697 -1.356 1.00 34.30 O ATOM 82 CB CYS A 7 4.366 7.928 -2.318 1.00 12.42 C ATOM 83 SG CYS A 7 2.966 7.824 -1.156 1.00 64.43 S ATOM 0 H CYS A 7 4.060 9.764 -3.937 1.00 72.21 H new ATOM 0 HA CYS A 7 4.967 9.701 -1.262 1.00 63.12 H new ATOM 0 HB2 CYS A 7 3.990 7.810 -3.334 1.00 12.42 H new ATOM 0 HB3 CYS A 7 5.043 7.095 -2.130 1.00 12.42 H new ATOM 88 N GLY A 8 7.156 8.996 -3.579 1.00 13.31 N ATOM 89 CA GLY A 8 8.566 8.741 -3.810 1.00 65.02 C ATOM 90 C GLY A 8 8.851 8.303 -5.232 1.00 43.52 C ATOM 91 O GLY A 8 8.015 8.436 -6.126 1.00 15.23 O ATOM 0 H GLY A 8 6.616 9.204 -4.419 1.00 13.31 H new ATOM 0 HA2 GLY A 8 9.136 9.644 -3.590 1.00 65.02 H new ATOM 0 HA3 GLY A 8 8.910 7.971 -3.120 1.00 65.02 H new ATOM 95 N PRO A 9 10.060 7.766 -5.459 1.00 54.12 N ATOM 96 CA PRO A 9 10.482 7.298 -6.783 1.00 64.34 C ATOM 97 C PRO A 9 9.734 6.042 -7.218 1.00 13.24 C ATOM 98 O PRO A 9 8.819 5.585 -6.535 1.00 40.04 O ATOM 99 CB PRO A 9 11.971 6.995 -6.594 1.00 55.01 C ATOM 100 CG PRO A 9 12.117 6.708 -5.140 1.00 74.23 C ATOM 101 CD PRO A 9 11.107 7.576 -4.442 1.00 42.12 C ATOM 0 HA PRO A 9 10.278 8.034 -7.560 1.00 64.34 H new ATOM 0 HB2 PRO A 9 12.282 6.143 -7.199 1.00 55.01 H new ATOM 0 HB3 PRO A 9 12.589 7.841 -6.895 1.00 55.01 H new ATOM 0 HG2 PRO A 9 11.936 5.654 -4.930 1.00 74.23 H new ATOM 0 HG3 PRO A 9 13.127 6.932 -4.798 1.00 74.23 H new ATOM 0 HD2 PRO A 9 10.714 7.095 -3.546 1.00 42.12 H new ATOM 0 HD3 PRO A 9 11.541 8.526 -4.130 1.00 42.12 H new ATOM 109 N ASN A 10 10.133 5.488 -8.359 1.00 41.13 N ATOM 110 CA ASN A 10 9.499 4.284 -8.885 1.00 74.12 C ATOM 111 C ASN A 10 9.457 3.184 -7.828 1.00 52.11 C ATOM 112 O ASN A 10 10.497 2.696 -7.383 1.00 61.40 O ATOM 113 CB ASN A 10 10.250 3.788 -10.124 1.00 44.45 C ATOM 114 CG ASN A 10 11.741 3.655 -9.880 1.00 2.14 C ATOM 115 OD1 ASN A 10 12.217 2.617 -9.419 1.00 71.44 O ATOM 116 ND2 ASN A 10 12.487 4.709 -10.192 1.00 25.43 N ATOM 0 H ASN A 10 10.891 5.853 -8.936 1.00 41.13 H new ATOM 0 HA ASN A 10 8.475 4.534 -9.163 1.00 74.12 H new ATOM 0 HB2 ASN A 10 9.847 2.822 -10.428 1.00 44.45 H new ATOM 0 HB3 ASN A 10 10.080 4.479 -10.950 1.00 44.45 H new ATOM 0 HD21 ASN A 10 13.497 4.678 -10.052 1.00 25.43 H new ATOM 0 HD22 ASN A 10 12.050 5.549 -10.572 1.00 25.43 H new ATOM 123 N TYR A 11 8.250 2.800 -7.432 1.00 23.51 N ATOM 124 CA TYR A 11 8.071 1.760 -6.425 1.00 21.13 C ATOM 125 C TYR A 11 7.732 0.423 -7.077 1.00 1.03 C ATOM 126 O TYR A 11 7.487 0.351 -8.281 1.00 53.40 O ATOM 127 CB TYR A 11 6.967 2.155 -5.443 1.00 73.40 C ATOM 128 CG TYR A 11 7.141 1.560 -4.064 1.00 54.43 C ATOM 129 CD1 TYR A 11 6.286 0.566 -3.603 1.00 33.33 C ATOM 130 CD2 TYR A 11 8.160 1.990 -3.223 1.00 50.43 C ATOM 131 CE1 TYR A 11 6.441 0.019 -2.343 1.00 31.31 C ATOM 132 CE2 TYR A 11 8.322 1.448 -1.963 1.00 45.15 C ATOM 133 CZ TYR A 11 7.461 0.463 -1.528 1.00 62.35 C ATOM 134 OH TYR A 11 7.620 -0.078 -0.272 1.00 62.52 O ATOM 0 H TYR A 11 7.380 3.193 -7.792 1.00 23.51 H new ATOM 0 HA TYR A 11 9.010 1.652 -5.881 1.00 21.13 H new ATOM 0 HB2 TYR A 11 6.938 3.241 -5.360 1.00 73.40 H new ATOM 0 HB3 TYR A 11 6.004 1.841 -5.846 1.00 73.40 H new ATOM 0 HD1 TYR A 11 5.487 0.215 -4.240 1.00 33.33 H new ATOM 0 HD2 TYR A 11 8.837 2.761 -3.560 1.00 50.43 H new ATOM 0 HE1 TYR A 11 5.767 -0.752 -1.999 1.00 31.31 H new ATOM 0 HE2 TYR A 11 9.119 1.794 -1.322 1.00 45.15 H new ATOM 0 HH TYR A 11 8.385 0.344 0.172 1.00 62.52 H new ATOM 144 N GLY A 12 7.720 -0.636 -6.273 1.00 34.32 N ATOM 145 CA GLY A 12 7.410 -1.956 -6.788 1.00 55.53 C ATOM 146 C GLY A 12 5.921 -2.177 -6.959 1.00 15.22 C ATOM 147 O GLY A 12 5.291 -2.868 -6.158 1.00 31.41 O ATOM 0 H GLY A 12 7.920 -0.603 -5.273 1.00 34.32 H new ATOM 0 HA2 GLY A 12 7.907 -2.094 -7.748 1.00 55.53 H new ATOM 0 HA3 GLY A 12 7.811 -2.710 -6.111 1.00 55.53 H new ATOM 151 N CYS A 13 5.353 -1.585 -8.005 1.00 54.31 N ATOM 152 CA CYS A 13 3.927 -1.718 -8.278 1.00 75.24 C ATOM 153 C CYS A 13 3.691 -2.251 -9.689 1.00 21.12 C ATOM 154 O CYS A 13 2.730 -1.866 -10.356 1.00 43.05 O ATOM 155 CB CYS A 13 3.226 -0.369 -8.108 1.00 11.42 C ATOM 156 SG CYS A 13 3.764 0.904 -9.294 1.00 72.53 S ATOM 0 H CYS A 13 5.859 -1.008 -8.677 1.00 54.31 H new ATOM 0 HA CYS A 13 3.511 -2.429 -7.565 1.00 75.24 H new ATOM 0 HB2 CYS A 13 2.151 -0.515 -8.211 1.00 11.42 H new ATOM 0 HB3 CYS A 13 3.403 -0.005 -7.096 1.00 11.42 H new TER 161 CYS A 13