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+ -161:sc= -0.111 (180deg=-0.842) USER MOD Single : A 4 ASN : amide:sc= -0.197 X(o=-0.2,f=0) USER MOD Single : A 10 ASN : amide:sc= -0.678 X(o=-0.68,f=-0.84) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.531 -0.030 -0.076 1.00 1.14 N ATOM 2 CA ILE A 1 2.311 -0.026 -1.307 1.00 14.30 C ATOM 3 C ILE A 1 1.993 1.201 -2.156 1.00 61.05 C ATOM 4 O ILE A 1 1.387 1.093 -3.222 1.00 62.34 O ATOM 5 CB ILE A 1 2.053 -1.293 -2.143 1.00 43.05 C ATOM 6 CG1 ILE A 1 2.191 -2.543 -1.270 1.00 11.04 C ATOM 7 CG2 ILE A 1 3.012 -1.356 -3.321 1.00 63.22 C ATOM 8 CD1 ILE A 1 1.931 -3.833 -2.015 1.00 71.50 C ATOM 0 H1 ILE A 1 1.976 -0.667 0.615 1.00 1.14 H new ATOM 0 H2 ILE A 1 1.494 0.933 0.315 1.00 1.14 H new ATOM 0 H3 ILE A 1 0.565 -0.359 -0.278 1.00 1.14 H new ATOM 0 HA ILE A 1 3.360 -0.001 -1.014 1.00 14.30 H new ATOM 0 HB ILE A 1 1.035 -1.253 -2.531 1.00 43.05 H new ATOM 0 HG12 ILE A 1 3.196 -2.573 -0.849 1.00 11.04 H new ATOM 0 HG13 ILE A 1 1.496 -2.470 -0.433 1.00 11.04 H new ATOM 0 HG21 ILE A 1 2.816 -2.257 -3.902 1.00 63.22 H new ATOM 0 HG22 ILE A 1 2.870 -0.479 -3.953 1.00 63.22 H new ATOM 0 HG23 ILE A 1 4.038 -1.376 -2.954 1.00 63.22 H new ATOM 0 HD11 ILE A 1 2.047 -4.676 -1.334 1.00 71.50 H new ATOM 0 HD12 ILE A 1 0.916 -3.825 -2.413 1.00 71.50 H new ATOM 0 HD13 ILE A 1 2.642 -3.929 -2.835 1.00 71.50 H new ATOM 20 N CYS A 2 2.408 2.369 -1.676 1.00 13.51 N ATOM 21 CA CYS A 2 2.169 3.618 -2.388 1.00 21.12 C ATOM 22 C CYS A 2 3.138 3.770 -3.559 1.00 62.32 C ATOM 23 O CYS A 2 4.346 3.895 -3.365 1.00 1.20 O ATOM 24 CB CYS A 2 2.310 4.807 -1.437 1.00 22.33 C ATOM 25 SG CYS A 2 1.795 6.400 -2.157 1.00 31.11 S ATOM 0 H CYS A 2 2.912 2.476 -0.796 1.00 13.51 H new ATOM 0 HA CYS A 2 1.152 3.595 -2.781 1.00 21.12 H new ATOM 0 HB2 CYS A 2 1.717 4.616 -0.543 1.00 22.33 H new ATOM 0 HB3 CYS A 2 3.350 4.883 -1.119 1.00 22.33 H new ATOM 30 N CYS A 3 2.596 3.757 -4.772 1.00 74.24 N ATOM 31 CA CYS A 3 3.410 3.893 -5.974 1.00 62.44 C ATOM 32 C CYS A 3 3.147 5.230 -6.660 1.00 75.43 C ATOM 33 O CYS A 3 3.219 5.336 -7.884 1.00 43.11 O ATOM 34 CB CYS A 3 3.123 2.744 -6.943 1.00 42.32 C ATOM 35 SG CYS A 3 4.513 2.336 -8.046 1.00 25.22 S ATOM 0 H CYS A 3 1.597 3.654 -4.949 1.00 74.24 H new ATOM 0 HA CYS A 3 4.459 3.856 -5.679 1.00 62.44 H new ATOM 0 HB2 CYS A 3 2.857 1.857 -6.369 1.00 42.32 H new ATOM 0 HB3 CYS A 3 2.256 3.003 -7.550 1.00 42.32 H new ATOM 40 N ASN A 4 2.840 6.248 -5.864 1.00 45.11 N ATOM 41 CA ASN A 4 2.566 7.579 -6.394 1.00 62.00 C ATOM 42 C ASN A 4 3.858 8.371 -6.570 1.00 4.32 C ATOM 43 O ASN A 4 4.896 8.052 -5.991 1.00 42.42 O ATOM 44 CB ASN A 4 1.613 8.334 -5.466 1.00 1.22 C ATOM 45 CG ASN A 4 0.157 8.107 -5.822 1.00 64.53 C ATOM 46 OD1 ASN A 4 -0.612 9.055 -5.976 1.00 74.33 O ATOM 47 ND2 ASN A 4 -0.229 6.843 -5.956 1.00 5.23 N ATOM 0 H ASN A 4 2.775 6.177 -4.849 1.00 45.11 H new ATOM 0 HA ASN A 4 2.096 7.464 -7.371 1.00 62.00 H new ATOM 0 HB2 ASN A 4 1.786 8.018 -4.437 1.00 1.22 H new ATOM 0 HB3 ASN A 4 1.834 9.400 -5.513 1.00 1.22 H new ATOM 0 HD21 ASN A 4 -1.197 6.628 -6.196 1.00 5.23 H new ATOM 0 HD22 ASN A 4 0.442 6.087 -5.819 1.00 5.23 H new ATOM 54 N PRO A 5 3.795 9.431 -7.391 1.00 42.30 N ATOM 55 CA PRO A 5 4.949 10.292 -7.662 1.00 2.01 C ATOM 56 C PRO A 5 5.345 11.130 -6.451 1.00 61.25 C ATOM 57 O PRO A 5 6.519 11.445 -6.259 1.00 43.04 O ATOM 58 CB PRO A 5 4.460 11.194 -8.798 1.00 63.32 C ATOM 59 CG PRO A 5 2.978 11.222 -8.649 1.00 4.15 C ATOM 60 CD PRO A 5 2.590 9.870 -8.116 1.00 44.44 C ATOM 0 HA PRO A 5 5.839 9.713 -7.911 1.00 2.01 H new ATOM 0 HB2 PRO A 5 4.885 12.195 -8.719 1.00 63.32 H new ATOM 0 HB3 PRO A 5 4.753 10.799 -9.771 1.00 63.32 H new ATOM 0 HG2 PRO A 5 2.669 12.014 -7.967 1.00 4.15 H new ATOM 0 HG3 PRO A 5 2.493 11.418 -9.605 1.00 4.15 H new ATOM 0 HD2 PRO A 5 1.724 9.931 -7.457 1.00 44.44 H new ATOM 0 HD3 PRO A 5 2.331 9.180 -8.919 1.00 44.44 H new ATOM 68 N ALA A 6 4.357 11.487 -5.636 1.00 74.14 N ATOM 69 CA ALA A 6 4.603 12.285 -4.442 1.00 74.14 C ATOM 70 C ALA A 6 5.146 11.424 -3.307 1.00 31.40 C ATOM 71 O ALA A 6 5.940 11.887 -2.487 1.00 54.31 O ATOM 72 CB ALA A 6 3.327 12.991 -4.007 1.00 60.01 C ATOM 0 H ALA A 6 3.379 11.236 -5.782 1.00 74.14 H new ATOM 0 HA ALA A 6 5.356 13.035 -4.686 1.00 74.14 H new ATOM 0 HB1 ALA A 6 3.525 13.584 -3.114 1.00 60.01 H new ATOM 0 HB2 ALA A 6 2.982 13.646 -4.808 1.00 60.01 H new ATOM 0 HB3 ALA A 6 2.558 12.250 -3.788 1.00 60.01 H new ATOM 78 N CYS A 7 4.715 10.168 -3.265 1.00 72.21 N ATOM 79 CA CYS A 7 5.156 9.242 -2.230 1.00 63.12 C ATOM 80 C CYS A 7 6.650 8.958 -2.356 1.00 45.43 C ATOM 81 O CYS A 7 7.331 8.704 -1.362 1.00 34.30 O ATOM 82 CB CYS A 7 4.369 7.932 -2.318 1.00 12.42 C ATOM 83 SG CYS A 7 2.969 7.827 -1.157 1.00 64.43 S ATOM 0 H CYS A 7 4.060 9.768 -3.937 1.00 72.21 H new ATOM 0 HA CYS A 7 4.971 9.705 -1.261 1.00 63.12 H new ATOM 0 HB2 CYS A 7 3.994 7.813 -3.335 1.00 12.42 H new ATOM 0 HB3 CYS A 7 5.047 7.100 -2.129 1.00 12.42 H new ATOM 88 N GLY A 8 7.155 9.005 -3.585 1.00 13.31 N ATOM 89 CA GLY A 8 8.565 8.751 -3.818 1.00 65.02 C ATOM 90 C GLY A 8 8.839 8.249 -5.222 1.00 43.52 C ATOM 91 O GLY A 8 7.991 8.331 -6.110 1.00 15.23 O ATOM 0 H GLY A 8 6.613 9.214 -4.423 1.00 13.31 H new ATOM 0 HA2 GLY A 8 9.129 9.668 -3.647 1.00 65.02 H new ATOM 0 HA3 GLY A 8 8.923 8.017 -3.096 1.00 65.02 H new ATOM 95 N PRO A 9 10.051 7.716 -5.437 1.00 54.12 N ATOM 96 CA PRO A 9 10.464 7.189 -6.741 1.00 64.34 C ATOM 97 C PRO A 9 9.726 5.906 -7.108 1.00 13.24 C ATOM 98 O PRO A 9 8.783 5.505 -6.427 1.00 40.04 O ATOM 99 CB PRO A 9 11.957 6.913 -6.556 1.00 55.01 C ATOM 100 CG PRO A 9 12.124 6.697 -5.092 1.00 74.23 C ATOM 101 CD PRO A 9 11.111 7.586 -4.425 1.00 42.12 C ATOM 0 HA PRO A 9 10.243 7.885 -7.550 1.00 64.34 H new ATOM 0 HB2 PRO A 9 12.271 6.037 -7.124 1.00 55.01 H new ATOM 0 HB3 PRO A 9 12.561 7.751 -6.904 1.00 55.01 H new ATOM 0 HG2 PRO A 9 11.959 5.652 -4.830 1.00 74.23 H new ATOM 0 HG3 PRO A 9 13.135 6.949 -4.773 1.00 74.23 H new ATOM 0 HD2 PRO A 9 10.734 7.144 -3.503 1.00 42.12 H new ATOM 0 HD3 PRO A 9 11.537 8.554 -4.163 1.00 42.12 H new ATOM 109 N ASN A 10 10.162 5.266 -8.189 1.00 41.13 N ATOM 110 CA ASN A 10 9.542 4.028 -8.645 1.00 74.12 C ATOM 111 C ASN A 10 9.459 3.009 -7.512 1.00 52.11 C ATOM 112 O ASN A 10 10.480 2.562 -6.990 1.00 61.40 O ATOM 113 CB ASN A 10 10.332 3.439 -9.816 1.00 44.45 C ATOM 114 CG ASN A 10 11.784 3.185 -9.465 1.00 2.14 C ATOM 115 OD1 ASN A 10 12.145 2.096 -9.018 1.00 71.44 O ATOM 116 ND2 ASN A 10 12.626 4.191 -9.666 1.00 25.43 N ATOM 0 H ASN A 10 10.942 5.585 -8.764 1.00 41.13 H new ATOM 0 HA ASN A 10 8.530 4.260 -8.976 1.00 74.12 H new ATOM 0 HB2 ASN A 10 9.868 2.504 -10.130 1.00 44.45 H new ATOM 0 HB3 ASN A 10 10.280 4.121 -10.665 1.00 44.45 H new ATOM 0 HD21 ASN A 10 13.616 4.079 -9.448 1.00 25.43 H new ATOM 0 HD22 ASN A 10 12.283 5.076 -10.038 1.00 25.43 H new ATOM 123 N TYR A 11 8.237 2.650 -7.135 1.00 23.51 N ATOM 124 CA TYR A 11 8.020 1.686 -6.061 1.00 21.13 C ATOM 125 C TYR A 11 7.788 0.288 -6.624 1.00 1.03 C ATOM 126 O TYR A 11 7.645 0.108 -7.832 1.00 53.40 O ATOM 127 CB TYR A 11 6.827 2.109 -5.202 1.00 73.40 C ATOM 128 CG TYR A 11 6.926 1.653 -3.764 1.00 54.43 C ATOM 129 CD1 TYR A 11 6.089 0.661 -3.270 1.00 33.33 C ATOM 130 CD2 TYR A 11 7.858 2.215 -2.900 1.00 50.43 C ATOM 131 CE1 TYR A 11 6.175 0.243 -1.956 1.00 31.31 C ATOM 132 CE2 TYR A 11 7.952 1.802 -1.584 1.00 45.15 C ATOM 133 CZ TYR A 11 7.109 0.816 -1.117 1.00 62.35 C ATOM 134 OH TYR A 11 7.198 0.401 0.191 1.00 62.52 O ATOM 0 H TYR A 11 7.381 3.011 -7.557 1.00 23.51 H new ATOM 0 HA TYR A 11 8.915 1.663 -5.440 1.00 21.13 H new ATOM 0 HB2 TYR A 11 6.740 3.195 -5.225 1.00 73.40 H new ATOM 0 HB3 TYR A 11 5.914 1.707 -5.640 1.00 73.40 H new ATOM 0 HD1 TYR A 11 5.358 0.209 -3.924 1.00 33.33 H new ATOM 0 HD2 TYR A 11 8.520 2.987 -3.263 1.00 50.43 H new ATOM 0 HE1 TYR A 11 5.515 -0.528 -1.587 1.00 31.31 H new ATOM 0 HE2 TYR A 11 8.682 2.249 -0.925 1.00 45.15 H new ATOM 0 HH TYR A 11 7.906 0.903 0.646 1.00 62.52 H new ATOM 144 N GLY A 12 7.750 -0.701 -5.736 1.00 34.32 N ATOM 145 CA GLY A 12 7.533 -2.072 -6.160 1.00 55.53 C ATOM 146 C GLY A 12 6.074 -2.368 -6.442 1.00 15.22 C ATOM 147 O GLY A 12 5.467 -3.219 -5.789 1.00 31.41 O ATOM 0 H GLY A 12 7.866 -0.577 -4.730 1.00 34.32 H new ATOM 0 HA2 GLY A 12 8.120 -2.269 -7.057 1.00 55.53 H new ATOM 0 HA3 GLY A 12 7.895 -2.750 -5.387 1.00 55.53 H new ATOM 151 N CYS A 13 5.505 -1.663 -7.415 1.00 54.31 N ATOM 152 CA CYS A 13 4.106 -1.852 -7.780 1.00 75.24 C ATOM 153 C CYS A 13 3.987 -2.544 -9.135 1.00 21.12 C ATOM 154 O CYS A 13 3.167 -3.445 -9.313 1.00 43.05 O ATOM 155 CB CYS A 13 3.380 -0.506 -7.816 1.00 11.42 C ATOM 156 SG CYS A 13 4.041 0.662 -9.048 1.00 72.53 S ATOM 0 H CYS A 13 5.992 -0.955 -7.965 1.00 54.31 H new ATOM 0 HA CYS A 13 3.642 -2.487 -7.025 1.00 75.24 H new ATOM 0 HB2 CYS A 13 2.325 -0.680 -8.026 1.00 11.42 H new ATOM 0 HB3 CYS A 13 3.438 -0.048 -6.829 1.00 11.42 H new TER 161 CYS A 13