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+ 140:sc= -0.0895 (180deg=-0.337) USER MOD Single : A 4 ASN : amide:sc=-0.00189 X(o=-0.0019,f=0) USER MOD Single : A 10 ASN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.505 -0.268 -0.536 1.00 1.14 N ATOM 2 CA ILE A 1 2.641 -0.009 -1.412 1.00 14.30 C ATOM 3 C ILE A 1 2.392 1.215 -2.286 1.00 61.05 C ATOM 4 O ILE A 1 2.242 1.103 -3.503 1.00 62.34 O ATOM 5 CB ILE A 1 2.942 -1.218 -2.317 1.00 43.05 C ATOM 6 CG1 ILE A 1 1.660 -1.712 -2.989 1.00 11.04 C ATOM 7 CG2 ILE A 1 3.587 -2.336 -1.509 1.00 63.22 C ATOM 8 CD1 ILE A 1 1.896 -2.366 -4.333 1.00 71.50 C ATOM 0 H1 ILE A 1 1.335 -1.293 -0.482 1.00 1.14 H new ATOM 0 H2 ILE A 1 1.709 0.099 0.415 1.00 1.14 H new ATOM 0 H3 ILE A 1 0.659 0.204 -0.915 1.00 1.14 H new ATOM 0 HA ILE A 1 3.501 0.175 -0.768 1.00 14.30 H new ATOM 0 HB ILE A 1 3.640 -0.907 -3.094 1.00 43.05 H new ATOM 0 HG12 ILE A 1 1.165 -2.424 -2.329 1.00 11.04 H new ATOM 0 HG13 ILE A 1 0.979 -0.870 -3.118 1.00 11.04 H new ATOM 0 HG21 ILE A 1 3.794 -3.184 -2.162 1.00 63.22 H new ATOM 0 HG22 ILE A 1 4.519 -1.978 -1.072 1.00 63.22 H new ATOM 0 HG23 ILE A 1 2.910 -2.647 -0.714 1.00 63.22 H new ATOM 0 HD11 ILE A 1 0.944 -2.692 -4.751 1.00 71.50 H new ATOM 0 HD12 ILE A 1 2.363 -1.650 -5.009 1.00 71.50 H new ATOM 0 HD13 ILE A 1 2.551 -3.228 -4.208 1.00 71.50 H new ATOM 20 N CYS A 2 2.352 2.385 -1.657 1.00 13.51 N ATOM 21 CA CYS A 2 2.123 3.634 -2.377 1.00 21.12 C ATOM 22 C CYS A 2 3.095 3.775 -3.544 1.00 62.32 C ATOM 23 O CYS A 2 4.305 3.894 -3.348 1.00 1.20 O ATOM 24 CB CYS A 2 2.268 4.826 -1.430 1.00 22.33 C ATOM 25 SG CYS A 2 1.762 6.418 -2.157 1.00 31.11 S ATOM 0 H CYS A 2 2.475 2.495 -0.650 1.00 13.51 H new ATOM 0 HA CYS A 2 1.108 3.615 -2.774 1.00 21.12 H new ATOM 0 HB2 CYS A 2 1.672 4.641 -0.536 1.00 22.33 H new ATOM 0 HB3 CYS A 2 3.308 4.898 -1.111 1.00 22.33 H new ATOM 30 N CYS A 3 2.558 3.759 -4.760 1.00 74.24 N ATOM 31 CA CYS A 3 3.377 3.885 -5.959 1.00 62.44 C ATOM 32 C CYS A 3 3.125 5.221 -6.652 1.00 75.43 C ATOM 33 O CYS A 3 3.202 5.323 -7.875 1.00 43.11 O ATOM 34 CB CYS A 3 3.085 2.735 -6.924 1.00 42.32 C ATOM 35 SG CYS A 3 4.379 2.471 -8.180 1.00 25.22 S ATOM 0 H CYS A 3 1.559 3.660 -4.940 1.00 74.24 H new ATOM 0 HA CYS A 3 4.424 3.843 -5.660 1.00 62.44 H new ATOM 0 HB2 CYS A 3 2.958 1.817 -6.350 1.00 42.32 H new ATOM 0 HB3 CYS A 3 2.138 2.929 -7.428 1.00 42.32 H new ATOM 40 N ASN A 4 2.825 6.245 -5.860 1.00 45.11 N ATOM 41 CA ASN A 4 2.561 7.576 -6.396 1.00 62.00 C ATOM 42 C ASN A 4 3.859 8.358 -6.570 1.00 4.32 C ATOM 43 O ASN A 4 4.892 8.034 -5.986 1.00 42.42 O ATOM 44 CB ASN A 4 1.611 8.341 -5.473 1.00 1.22 C ATOM 45 CG ASN A 4 0.154 8.123 -5.833 1.00 64.53 C ATOM 46 OD1 ASN A 4 -0.556 9.064 -6.188 1.00 74.33 O ATOM 47 ND2 ASN A 4 -0.298 6.878 -5.742 1.00 5.23 N ATOM 0 H ASN A 4 2.759 6.179 -4.844 1.00 45.11 H new ATOM 0 HA ASN A 4 2.092 7.461 -7.373 1.00 62.00 H new ATOM 0 HB2 ASN A 4 1.779 8.027 -4.443 1.00 1.22 H new ATOM 0 HB3 ASN A 4 1.839 9.406 -5.523 1.00 1.22 H new ATOM 0 HD21 ASN A 4 -1.270 6.670 -5.971 1.00 5.23 H new ATOM 0 HD22 ASN A 4 0.327 6.129 -5.443 1.00 5.23 H new ATOM 54 N PRO A 5 3.805 9.415 -7.395 1.00 42.30 N ATOM 55 CA PRO A 5 4.967 10.268 -7.665 1.00 2.01 C ATOM 56 C PRO A 5 5.365 11.106 -6.456 1.00 61.25 C ATOM 57 O PRO A 5 6.541 11.414 -6.261 1.00 43.04 O ATOM 58 CB PRO A 5 4.488 11.168 -8.807 1.00 63.32 C ATOM 59 CG PRO A 5 3.005 11.208 -8.662 1.00 4.15 C ATOM 60 CD PRO A 5 2.607 9.862 -8.125 1.00 44.44 C ATOM 0 HA PRO A 5 5.854 9.683 -7.908 1.00 2.01 H new ATOM 0 HB2 PRO A 5 4.920 12.166 -8.732 1.00 63.32 H new ATOM 0 HB3 PRO A 5 4.780 10.766 -9.777 1.00 63.32 H new ATOM 0 HG2 PRO A 5 2.700 12.005 -7.984 1.00 4.15 H new ATOM 0 HG3 PRO A 5 2.524 11.404 -9.620 1.00 4.15 H new ATOM 0 HD2 PRO A 5 1.740 9.932 -7.468 1.00 44.44 H new ATOM 0 HD3 PRO A 5 2.345 9.172 -8.927 1.00 44.44 H new ATOM 68 N ALA A 6 4.378 11.474 -5.645 1.00 74.14 N ATOM 69 CA ALA A 6 4.626 12.275 -4.453 1.00 74.14 C ATOM 70 C ALA A 6 5.159 11.413 -3.313 1.00 31.40 C ATOM 71 O ALA A 6 5.953 11.872 -2.492 1.00 54.31 O ATOM 72 CB ALA A 6 3.354 12.992 -4.025 1.00 60.01 C ATOM 0 H ALA A 6 3.399 11.230 -5.792 1.00 74.14 H new ATOM 0 HA ALA A 6 5.385 13.019 -4.697 1.00 74.14 H new ATOM 0 HB1 ALA A 6 3.554 13.586 -3.134 1.00 60.01 H new ATOM 0 HB2 ALA A 6 3.017 13.646 -4.829 1.00 60.01 H new ATOM 0 HB3 ALA A 6 2.579 12.258 -3.805 1.00 60.01 H new ATOM 78 N CYS A 7 4.715 10.161 -3.268 1.00 72.21 N ATOM 79 CA CYS A 7 5.145 9.234 -2.228 1.00 63.12 C ATOM 80 C CYS A 7 6.638 8.938 -2.347 1.00 45.43 C ATOM 81 O CYS A 7 7.312 8.683 -1.350 1.00 34.30 O ATOM 82 CB CYS A 7 4.348 7.931 -2.315 1.00 12.42 C ATOM 83 SG CYS A 7 2.940 7.843 -1.161 1.00 64.43 S ATOM 0 H CYS A 7 4.058 9.765 -3.940 1.00 72.21 H new ATOM 0 HA CYS A 7 4.960 9.701 -1.261 1.00 63.12 H new ATOM 0 HB2 CYS A 7 3.978 7.811 -3.333 1.00 12.42 H new ATOM 0 HB3 CYS A 7 5.018 7.094 -2.119 1.00 12.42 H new ATOM 88 N GLY A 8 7.147 8.975 -3.575 1.00 13.31 N ATOM 89 CA GLY A 8 8.556 8.709 -3.802 1.00 65.02 C ATOM 90 C GLY A 8 8.854 8.359 -5.246 1.00 43.52 C ATOM 91 O GLY A 8 8.029 8.556 -6.138 1.00 15.23 O ATOM 0 H GLY A 8 6.609 9.184 -4.416 1.00 13.31 H new ATOM 0 HA2 GLY A 8 9.139 9.585 -3.516 1.00 65.02 H new ATOM 0 HA3 GLY A 8 8.876 7.889 -3.159 1.00 65.02 H new ATOM 95 N PRO A 9 10.061 7.827 -5.493 1.00 54.12 N ATOM 96 CA PRO A 9 10.494 7.439 -6.838 1.00 64.34 C ATOM 97 C PRO A 9 9.742 6.219 -7.361 1.00 13.24 C ATOM 98 O PRO A 9 8.770 5.771 -6.752 1.00 40.04 O ATOM 99 CB PRO A 9 11.978 7.112 -6.652 1.00 55.01 C ATOM 100 CG PRO A 9 12.105 6.733 -5.218 1.00 74.23 C ATOM 101 CD PRO A 9 11.094 7.564 -4.478 1.00 42.12 C ATOM 0 HA PRO A 9 10.304 8.225 -7.569 1.00 64.34 H new ATOM 0 HB2 PRO A 9 12.289 6.297 -7.306 1.00 55.01 H new ATOM 0 HB3 PRO A 9 12.606 7.970 -6.892 1.00 55.01 H new ATOM 0 HG2 PRO A 9 11.914 5.669 -5.077 1.00 74.23 H new ATOM 0 HG3 PRO A 9 13.113 6.927 -4.851 1.00 74.23 H new ATOM 0 HD2 PRO A 9 10.687 7.031 -3.619 1.00 42.12 H new ATOM 0 HD3 PRO A 9 11.532 8.488 -4.101 1.00 42.12 H new ATOM 109 N ASN A 10 10.196 5.688 -8.490 1.00 41.13 N ATOM 110 CA ASN A 10 9.566 4.520 -9.094 1.00 74.12 C ATOM 111 C ASN A 10 9.431 3.389 -8.079 1.00 52.11 C ATOM 112 O ASN A 10 10.406 2.707 -7.762 1.00 61.40 O ATOM 113 CB ASN A 10 10.375 4.044 -10.302 1.00 44.45 C ATOM 114 CG ASN A 10 10.061 4.835 -11.557 1.00 2.14 C ATOM 115 OD1 ASN A 10 9.483 5.921 -11.492 1.00 71.44 O ATOM 116 ND2 ASN A 10 10.441 4.295 -12.708 1.00 25.43 N ATOM 0 H ASN A 10 10.999 6.048 -9.006 1.00 41.13 H new ATOM 0 HA ASN A 10 8.568 4.808 -9.426 1.00 74.12 H new ATOM 0 HB2 ASN A 10 11.439 4.128 -10.079 1.00 44.45 H new ATOM 0 HB3 ASN A 10 10.169 2.989 -10.480 1.00 44.45 H new ATOM 0 HD21 ASN A 10 10.257 4.782 -13.585 1.00 25.43 H new ATOM 0 HD22 ASN A 10 10.917 3.393 -12.716 1.00 25.43 H new ATOM 123 N TYR A 11 8.219 3.195 -7.575 1.00 23.51 N ATOM 124 CA TYR A 11 7.956 2.147 -6.595 1.00 21.13 C ATOM 125 C TYR A 11 7.371 0.908 -7.265 1.00 1.03 C ATOM 126 O TYR A 11 7.152 0.888 -8.476 1.00 53.40 O ATOM 127 CB TYR A 11 7.000 2.657 -5.515 1.00 73.40 C ATOM 128 CG TYR A 11 7.287 2.100 -4.140 1.00 54.43 C ATOM 129 CD1 TYR A 11 6.339 1.340 -3.465 1.00 33.33 C ATOM 130 CD2 TYR A 11 8.506 2.333 -3.515 1.00 50.43 C ATOM 131 CE1 TYR A 11 6.596 0.829 -2.207 1.00 31.31 C ATOM 132 CE2 TYR A 11 8.772 1.825 -2.258 1.00 45.15 C ATOM 133 CZ TYR A 11 7.815 1.074 -1.608 1.00 62.35 C ATOM 134 OH TYR A 11 8.076 0.567 -0.356 1.00 62.52 O ATOM 0 H TYR A 11 7.401 3.750 -7.828 1.00 23.51 H new ATOM 0 HA TYR A 11 8.904 1.873 -6.131 1.00 21.13 H new ATOM 0 HB2 TYR A 11 7.056 3.745 -5.476 1.00 73.40 H new ATOM 0 HB3 TYR A 11 5.978 2.401 -5.796 1.00 73.40 H new ATOM 0 HD1 TYR A 11 5.385 1.145 -3.932 1.00 33.33 H new ATOM 0 HD2 TYR A 11 9.258 2.921 -4.020 1.00 50.43 H new ATOM 0 HE1 TYR A 11 5.848 0.242 -1.696 1.00 31.31 H new ATOM 0 HE2 TYR A 11 9.725 2.015 -1.787 1.00 45.15 H new ATOM 0 HH TYR A 11 8.978 0.830 -0.078 1.00 62.52 H new ATOM 144 N GLY A 12 7.119 -0.125 -6.467 1.00 34.32 N ATOM 145 CA GLY A 12 6.561 -1.355 -6.999 1.00 55.53 C ATOM 146 C GLY A 12 5.149 -1.173 -7.520 1.00 15.22 C ATOM 147 O GLY A 12 4.180 -1.334 -6.777 1.00 31.41 O ATOM 0 H GLY A 12 7.291 -0.132 -5.462 1.00 34.32 H new ATOM 0 HA2 GLY A 12 7.198 -1.721 -7.804 1.00 55.53 H new ATOM 0 HA3 GLY A 12 6.562 -2.118 -6.220 1.00 55.53 H new ATOM 151 N CYS A 13 5.031 -0.835 -8.799 1.00 54.31 N ATOM 152 CA CYS A 13 3.728 -0.628 -9.420 1.00 75.24 C ATOM 153 C CYS A 13 3.216 -1.919 -10.054 1.00 21.12 C ATOM 154 O CYS A 13 3.991 -2.694 -10.615 1.00 43.05 O ATOM 155 CB CYS A 13 3.812 0.475 -10.477 1.00 11.42 C ATOM 156 SG CYS A 13 3.286 2.115 -9.884 1.00 72.53 S ATOM 0 H CYS A 13 5.823 -0.698 -9.427 1.00 54.31 H new ATOM 0 HA CYS A 13 3.027 -0.323 -8.643 1.00 75.24 H new ATOM 0 HB2 CYS A 13 4.839 0.542 -10.835 1.00 11.42 H new ATOM 0 HB3 CYS A 13 3.195 0.194 -11.330 1.00 11.42 H new TER 161 CYS A 13