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+ -160:sc= -0.147 (180deg=-0.852) USER MOD Single : A 4 ASN : amide:sc= -0.135 X(o=-0.13,f=0) USER MOD Single : A 10 ASN : amide:sc= -0.112 X(o=-0.11,f=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.415 0.061 0.058 1.00 1.14 N ATOM 2 CA ILE A 1 2.098 0.006 -1.228 1.00 14.30 C ATOM 3 C ILE A 1 1.783 1.237 -2.072 1.00 61.05 C ATOM 4 O ILE A 1 1.068 1.153 -3.071 1.00 62.34 O ATOM 5 CB ILE A 1 1.708 -1.257 -2.020 1.00 43.05 C ATOM 6 CG1 ILE A 1 1.886 -2.504 -1.150 1.00 11.04 C ATOM 7 CG2 ILE A 1 2.541 -1.366 -3.287 1.00 63.22 C ATOM 8 CD1 ILE A 1 1.500 -3.788 -1.850 1.00 71.50 C ATOM 0 H1 ILE A 1 1.887 -0.578 0.729 1.00 1.14 H new ATOM 0 H2 ILE A 1 1.445 1.033 0.426 1.00 1.14 H new ATOM 0 H3 ILE A 1 0.425 -0.233 -0.062 1.00 1.14 H new ATOM 0 HA ILE A 1 3.167 -0.023 -1.015 1.00 14.30 H new ATOM 0 HB ILE A 1 0.659 -1.181 -2.305 1.00 43.05 H new ATOM 0 HG12 ILE A 1 2.927 -2.571 -0.833 1.00 11.04 H new ATOM 0 HG13 ILE A 1 1.284 -2.397 -0.247 1.00 11.04 H new ATOM 0 HG21 ILE A 1 2.254 -2.263 -3.835 1.00 63.22 H new ATOM 0 HG22 ILE A 1 2.370 -0.489 -3.911 1.00 63.22 H new ATOM 0 HG23 ILE A 1 3.597 -1.424 -3.024 1.00 63.22 H new ATOM 0 HD11 ILE A 1 1.651 -4.630 -1.175 1.00 71.50 H new ATOM 0 HD12 ILE A 1 0.451 -3.742 -2.143 1.00 71.50 H new ATOM 0 HD13 ILE A 1 2.119 -3.919 -2.738 1.00 71.50 H new ATOM 20 N CYS A 2 2.323 2.381 -1.664 1.00 13.51 N ATOM 21 CA CYS A 2 2.102 3.630 -2.381 1.00 21.12 C ATOM 22 C CYS A 2 3.079 3.769 -3.545 1.00 62.32 C ATOM 23 O CYS A 2 4.288 3.883 -3.345 1.00 1.20 O ATOM 24 CB CYS A 2 2.250 4.821 -1.433 1.00 22.33 C ATOM 25 SG CYS A 2 1.768 6.418 -2.163 1.00 31.11 S ATOM 0 H CYS A 2 2.917 2.468 -0.840 1.00 13.51 H new ATOM 0 HA CYS A 2 1.088 3.616 -2.780 1.00 21.12 H new ATOM 0 HB2 CYS A 2 1.644 4.642 -0.545 1.00 22.33 H new ATOM 0 HB3 CYS A 2 3.287 4.883 -1.104 1.00 22.33 H new ATOM 30 N CYS A 3 2.545 3.759 -4.762 1.00 74.24 N ATOM 31 CA CYS A 3 3.369 3.884 -5.960 1.00 62.44 C ATOM 32 C CYS A 3 3.120 5.220 -6.654 1.00 75.43 C ATOM 33 O CYS A 3 3.201 5.321 -7.877 1.00 43.11 O ATOM 34 CB CYS A 3 3.078 2.733 -6.926 1.00 42.32 C ATOM 35 SG CYS A 3 1.321 2.568 -7.378 1.00 25.22 S ATOM 0 H CYS A 3 1.546 3.666 -4.945 1.00 74.24 H new ATOM 0 HA CYS A 3 4.415 3.841 -5.658 1.00 62.44 H new ATOM 0 HB2 CYS A 3 3.664 2.878 -7.834 1.00 42.32 H new ATOM 0 HB3 CYS A 3 3.415 1.800 -6.475 1.00 42.32 H new ATOM 40 N ASN A 4 2.818 6.244 -5.863 1.00 45.11 N ATOM 41 CA ASN A 4 2.557 7.575 -6.400 1.00 62.00 C ATOM 42 C ASN A 4 3.857 8.356 -6.571 1.00 4.32 C ATOM 43 O ASN A 4 4.888 8.030 -5.983 1.00 42.42 O ATOM 44 CB ASN A 4 1.606 8.342 -5.480 1.00 1.22 C ATOM 45 CG ASN A 4 0.150 8.126 -5.845 1.00 64.53 C ATOM 46 OD1 ASN A 4 -0.598 9.082 -6.052 1.00 74.33 O ATOM 47 ND2 ASN A 4 -0.259 6.865 -5.925 1.00 5.23 N ATOM 0 H ASN A 4 2.748 6.178 -4.848 1.00 45.11 H new ATOM 0 HA ASN A 4 2.091 7.460 -7.378 1.00 62.00 H new ATOM 0 HB2 ASN A 4 1.770 8.028 -4.449 1.00 1.22 H new ATOM 0 HB3 ASN A 4 1.836 9.406 -5.530 1.00 1.22 H new ATOM 0 HD21 ASN A 4 -1.228 6.658 -6.166 1.00 5.23 H new ATOM 0 HD22 ASN A 4 0.396 6.104 -5.745 1.00 5.23 H new ATOM 54 N PRO A 5 3.807 9.413 -7.396 1.00 42.30 N ATOM 55 CA PRO A 5 4.970 10.264 -7.663 1.00 2.01 C ATOM 56 C PRO A 5 5.366 11.102 -6.453 1.00 61.25 C ATOM 57 O PRO A 5 6.542 11.408 -6.255 1.00 43.04 O ATOM 58 CB PRO A 5 4.497 11.164 -8.806 1.00 63.32 C ATOM 59 CG PRO A 5 3.013 11.206 -8.665 1.00 4.15 C ATOM 60 CD PRO A 5 2.611 9.860 -8.129 1.00 44.44 C ATOM 0 HA PRO A 5 5.857 9.678 -7.904 1.00 2.01 H new ATOM 0 HB2 PRO A 5 4.930 12.161 -8.730 1.00 63.32 H new ATOM 0 HB3 PRO A 5 4.792 10.761 -9.775 1.00 63.32 H new ATOM 0 HG2 PRO A 5 2.708 12.003 -7.987 1.00 4.15 H new ATOM 0 HG3 PRO A 5 2.535 11.403 -9.625 1.00 4.15 H new ATOM 0 HD2 PRO A 5 1.742 9.931 -7.475 1.00 44.44 H new ATOM 0 HD3 PRO A 5 2.350 9.170 -8.931 1.00 44.44 H new ATOM 68 N ALA A 6 4.377 11.471 -5.645 1.00 74.14 N ATOM 69 CA ALA A 6 4.622 12.273 -4.452 1.00 74.14 C ATOM 70 C ALA A 6 5.156 11.412 -3.313 1.00 31.40 C ATOM 71 O ALA A 6 5.949 11.873 -2.492 1.00 54.31 O ATOM 72 CB ALA A 6 3.349 12.986 -4.026 1.00 60.01 C ATOM 0 H ALA A 6 3.398 11.227 -5.795 1.00 74.14 H new ATOM 0 HA ALA A 6 5.379 13.019 -4.694 1.00 74.14 H new ATOM 0 HB1 ALA A 6 3.546 13.581 -3.134 1.00 60.01 H new ATOM 0 HB2 ALA A 6 3.011 13.639 -4.831 1.00 60.01 H new ATOM 0 HB3 ALA A 6 2.575 12.250 -3.807 1.00 60.01 H new ATOM 78 N CYS A 7 4.717 10.159 -3.268 1.00 72.21 N ATOM 79 CA CYS A 7 5.149 9.232 -2.229 1.00 63.12 C ATOM 80 C CYS A 7 6.643 8.941 -2.347 1.00 45.43 C ATOM 81 O CYS A 7 7.317 8.686 -1.350 1.00 34.30 O ATOM 82 CB CYS A 7 4.355 7.927 -2.317 1.00 12.42 C ATOM 83 SG CYS A 7 2.955 7.829 -1.157 1.00 64.43 S ATOM 0 H CYS A 7 4.061 9.762 -3.940 1.00 72.21 H new ATOM 0 HA CYS A 7 4.962 9.698 -1.261 1.00 63.12 H new ATOM 0 HB2 CYS A 7 3.979 7.811 -3.334 1.00 12.42 H new ATOM 0 HB3 CYS A 7 5.029 7.091 -2.128 1.00 12.42 H new ATOM 88 N GLY A 8 7.153 8.980 -3.574 1.00 13.31 N ATOM 89 CA GLY A 8 8.562 8.719 -3.801 1.00 65.02 C ATOM 90 C GLY A 8 8.862 8.366 -5.245 1.00 43.52 C ATOM 91 O GLY A 8 8.040 8.567 -6.139 1.00 15.23 O ATOM 0 H GLY A 8 6.615 9.188 -4.415 1.00 13.31 H new ATOM 0 HA2 GLY A 8 9.141 9.598 -3.517 1.00 65.02 H new ATOM 0 HA3 GLY A 8 8.885 7.902 -3.156 1.00 65.02 H new ATOM 95 N PRO A 9 10.067 7.829 -5.489 1.00 54.12 N ATOM 96 CA PRO A 9 10.501 7.437 -6.833 1.00 64.34 C ATOM 97 C PRO A 9 9.743 6.221 -7.356 1.00 13.24 C ATOM 98 O PRO A 9 8.778 5.769 -6.741 1.00 40.04 O ATOM 99 CB PRO A 9 11.983 7.103 -6.643 1.00 55.01 C ATOM 100 CG PRO A 9 12.105 6.724 -5.209 1.00 74.23 C ATOM 101 CD PRO A 9 11.097 7.560 -4.471 1.00 42.12 C ATOM 0 HA PRO A 9 10.317 8.222 -7.566 1.00 64.34 H new ATOM 0 HB2 PRO A 9 12.292 6.286 -7.296 1.00 55.01 H new ATOM 0 HB3 PRO A 9 12.615 7.958 -6.882 1.00 55.01 H new ATOM 0 HG2 PRO A 9 11.908 5.661 -5.068 1.00 74.23 H new ATOM 0 HG3 PRO A 9 13.113 6.913 -4.840 1.00 74.23 H new ATOM 0 HD2 PRO A 9 10.685 7.029 -3.613 1.00 42.12 H new ATOM 0 HD3 PRO A 9 11.539 8.482 -4.093 1.00 42.12 H new ATOM 109 N ASN A 10 10.188 5.697 -8.493 1.00 41.13 N ATOM 110 CA ASN A 10 9.550 4.533 -9.099 1.00 74.12 C ATOM 111 C ASN A 10 9.420 3.398 -8.090 1.00 52.11 C ATOM 112 O ASN A 10 10.418 2.849 -7.625 1.00 61.40 O ATOM 113 CB ASN A 10 10.353 4.061 -10.313 1.00 44.45 C ATOM 114 CG ASN A 10 9.843 2.745 -10.867 1.00 2.14 C ATOM 115 OD1 ASN A 10 8.914 2.716 -11.674 1.00 71.44 O ATOM 116 ND2 ASN A 10 10.450 1.646 -10.434 1.00 25.43 N ATOM 0 H ASN A 10 10.987 6.059 -9.013 1.00 41.13 H new ATOM 0 HA ASN A 10 8.551 4.824 -9.423 1.00 74.12 H new ATOM 0 HB2 ASN A 10 10.309 4.822 -11.092 1.00 44.45 H new ATOM 0 HB3 ASN A 10 11.401 3.952 -10.032 1.00 44.45 H new ATOM 0 HD21 ASN A 10 10.150 0.731 -10.771 1.00 25.43 H new ATOM 0 HD22 ASN A 10 11.216 1.717 -9.764 1.00 25.43 H new ATOM 123 N TYR A 11 8.182 3.051 -7.755 1.00 23.51 N ATOM 124 CA TYR A 11 7.920 1.982 -6.797 1.00 21.13 C ATOM 125 C TYR A 11 7.110 0.862 -7.442 1.00 1.03 C ATOM 126 O TYR A 11 6.606 1.005 -8.556 1.00 53.40 O ATOM 127 CB TYR A 11 7.175 2.530 -5.580 1.00 73.40 C ATOM 128 CG TYR A 11 7.409 1.733 -4.317 1.00 54.43 C ATOM 129 CD1 TYR A 11 6.344 1.222 -3.586 1.00 33.33 C ATOM 130 CD2 TYR A 11 8.697 1.491 -3.855 1.00 50.43 C ATOM 131 CE1 TYR A 11 6.555 0.494 -2.431 1.00 31.31 C ATOM 132 CE2 TYR A 11 8.917 0.764 -2.701 1.00 45.15 C ATOM 133 CZ TYR A 11 7.843 0.267 -1.993 1.00 62.35 C ATOM 134 OH TYR A 11 8.057 -0.459 -0.844 1.00 62.52 O ATOM 0 H TYR A 11 7.344 3.494 -8.132 1.00 23.51 H new ATOM 0 HA TYR A 11 8.878 1.575 -6.474 1.00 21.13 H new ATOM 0 HB2 TYR A 11 7.483 3.562 -5.411 1.00 73.40 H new ATOM 0 HB3 TYR A 11 6.107 2.547 -5.796 1.00 73.40 H new ATOM 0 HD1 TYR A 11 5.334 1.397 -3.926 1.00 33.33 H new ATOM 0 HD2 TYR A 11 9.540 1.878 -4.408 1.00 50.43 H new ATOM 0 HE1 TYR A 11 5.716 0.105 -1.874 1.00 31.31 H new ATOM 0 HE2 TYR A 11 9.925 0.586 -2.355 1.00 45.15 H new ATOM 0 HH TYR A 11 9.020 -0.528 -0.676 1.00 62.52 H new ATOM 144 N GLY A 12 6.988 -0.256 -6.731 1.00 34.32 N ATOM 145 CA GLY A 12 6.238 -1.386 -7.248 1.00 55.53 C ATOM 146 C GLY A 12 4.752 -1.102 -7.340 1.00 15.22 C ATOM 147 O GLY A 12 4.002 -1.366 -6.398 1.00 31.41 O ATOM 0 H GLY A 12 7.395 -0.399 -5.807 1.00 34.32 H new ATOM 0 HA2 GLY A 12 6.617 -1.648 -8.236 1.00 55.53 H new ATOM 0 HA3 GLY A 12 6.400 -2.251 -6.605 1.00 55.53 H new ATOM 151 N CYS A 13 4.323 -0.560 -8.475 1.00 54.31 N ATOM 152 CA CYS A 13 2.917 -0.238 -8.686 1.00 75.24 C ATOM 153 C CYS A 13 2.171 -1.425 -9.290 1.00 21.12 C ATOM 154 O CYS A 13 0.955 -1.544 -9.145 1.00 43.05 O ATOM 155 CB CYS A 13 2.785 0.980 -9.602 1.00 11.42 C ATOM 156 SG CYS A 13 1.295 1.984 -9.292 1.00 72.53 S ATOM 0 H CYS A 13 4.930 -0.334 -9.263 1.00 54.31 H new ATOM 0 HA CYS A 13 2.473 -0.008 -7.718 1.00 75.24 H new ATOM 0 HB2 CYS A 13 3.666 1.610 -9.481 1.00 11.42 H new ATOM 0 HB3 CYS A 13 2.774 0.643 -10.638 1.00 11.42 H new TER 161 CYS A 13