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= -0.185 (180deg=-0.901) USER MOD Single : A 4 ASN : amide:sc= -0.029 X(o=-0.029,f=0) USER MOD Single : A 10 ASN : amide:sc= 0.0488 K(o=0.049,f=-0.99) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.974 0.182 0.259 1.00 1.14 N ATOM 2 CA ILE A 1 2.535 0.084 -1.083 1.00 14.30 C ATOM 3 C ILE A 1 2.128 1.279 -1.938 1.00 61.05 C ATOM 4 O ILE A 1 1.360 1.141 -2.891 1.00 62.34 O ATOM 5 CB ILE A 1 2.090 -1.212 -1.786 1.00 43.05 C ATOM 6 CG1 ILE A 1 2.361 -2.423 -0.891 1.00 11.04 C ATOM 7 CG2 ILE A 1 2.805 -1.362 -3.121 1.00 63.22 C ATOM 8 CD1 ILE A 1 1.914 -3.734 -1.498 1.00 71.50 C ATOM 0 H1 ILE A 1 2.525 -0.414 0.910 1.00 1.14 H new ATOM 0 H2 ILE A 1 2.011 1.171 0.579 1.00 1.14 H new ATOM 0 H3 ILE A 1 0.986 -0.141 0.246 1.00 1.14 H new ATOM 0 HA ILE A 1 3.619 0.073 -0.972 1.00 14.30 H new ATOM 0 HB ILE A 1 1.018 -1.156 -1.974 1.00 43.05 H new ATOM 0 HG12 ILE A 1 3.429 -2.476 -0.678 1.00 11.04 H new ATOM 0 HG13 ILE A 1 1.852 -2.281 0.063 1.00 11.04 H new ATOM 0 HG21 ILE A 1 2.480 -2.282 -3.606 1.00 63.22 H new ATOM 0 HG22 ILE A 1 2.566 -0.511 -3.759 1.00 63.22 H new ATOM 0 HG23 ILE A 1 3.882 -1.400 -2.955 1.00 63.22 H new ATOM 0 HD11 ILE A 1 2.137 -4.549 -0.809 1.00 71.50 H new ATOM 0 HD12 ILE A 1 0.841 -3.701 -1.686 1.00 71.50 H new ATOM 0 HD13 ILE A 1 2.442 -3.899 -2.438 1.00 71.50 H new ATOM 20 N CYS A 2 2.648 2.452 -1.593 1.00 13.51 N ATOM 21 CA CYS A 2 2.341 3.672 -2.328 1.00 21.12 C ATOM 22 C CYS A 2 3.272 3.835 -3.526 1.00 62.32 C ATOM 23 O CYS A 2 4.480 4.015 -3.366 1.00 1.20 O ATOM 24 CB CYS A 2 2.456 4.889 -1.409 1.00 22.33 C ATOM 25 SG CYS A 2 1.719 6.409 -2.092 1.00 31.11 S ATOM 0 H CYS A 2 3.285 2.583 -0.807 1.00 13.51 H new ATOM 0 HA CYS A 2 1.317 3.597 -2.694 1.00 21.12 H new ATOM 0 HB2 CYS A 2 1.974 4.660 -0.458 1.00 22.33 H new ATOM 0 HB3 CYS A 2 3.509 5.072 -1.197 1.00 22.33 H new ATOM 30 N CYS A 3 2.703 3.770 -4.725 1.00 74.24 N ATOM 31 CA CYS A 3 3.482 3.909 -5.949 1.00 62.44 C ATOM 32 C CYS A 3 3.187 5.242 -6.632 1.00 75.43 C ATOM 33 O CYS A 3 3.224 5.346 -7.857 1.00 43.11 O ATOM 34 CB CYS A 3 3.176 2.756 -6.907 1.00 42.32 C ATOM 35 SG CYS A 3 1.408 2.566 -7.303 1.00 25.22 S ATOM 0 H CYS A 3 1.705 3.622 -4.875 1.00 74.24 H new ATOM 0 HA CYS A 3 4.539 3.881 -5.683 1.00 62.44 H new ATOM 0 HB2 CYS A 3 3.730 2.911 -7.833 1.00 42.32 H new ATOM 0 HB3 CYS A 3 3.541 1.827 -6.469 1.00 42.32 H new ATOM 40 N ASN A 4 2.896 6.261 -5.829 1.00 45.11 N ATOM 41 CA ASN A 4 2.595 7.587 -6.354 1.00 62.00 C ATOM 42 C ASN A 4 3.875 8.389 -6.570 1.00 4.32 C ATOM 43 O ASN A 4 4.932 8.077 -6.022 1.00 42.42 O ATOM 44 CB ASN A 4 1.663 8.337 -5.400 1.00 1.22 C ATOM 45 CG ASN A 4 0.199 8.112 -5.725 1.00 64.53 C ATOM 46 OD1 ASN A 4 -0.543 9.058 -5.986 1.00 74.33 O ATOM 47 ND2 ASN A 4 -0.222 6.852 -5.709 1.00 5.23 N ATOM 0 H ASN A 4 2.862 6.193 -4.812 1.00 45.11 H new ATOM 0 HA ASN A 4 2.097 7.466 -7.316 1.00 62.00 H new ATOM 0 HB2 ASN A 4 1.859 8.015 -4.377 1.00 1.22 H new ATOM 0 HB3 ASN A 4 1.883 9.404 -5.446 1.00 1.22 H new ATOM 0 HD21 ASN A 4 -1.197 6.637 -5.919 1.00 5.23 H new ATOM 0 HD22 ASN A 4 0.430 6.099 -5.487 1.00 5.23 H new ATOM 54 N PRO A 5 3.777 9.450 -7.385 1.00 42.30 N ATOM 55 CA PRO A 5 4.917 10.321 -7.690 1.00 2.01 C ATOM 56 C PRO A 5 5.344 11.159 -6.491 1.00 61.25 C ATOM 57 O PRO A 5 6.520 11.489 -6.339 1.00 43.04 O ATOM 58 CB PRO A 5 4.386 11.220 -8.809 1.00 63.32 C ATOM 59 CG PRO A 5 2.909 11.237 -8.614 1.00 4.15 C ATOM 60 CD PRO A 5 2.548 9.882 -8.071 1.00 44.44 C ATOM 0 HA PRO A 5 5.803 9.750 -7.967 1.00 2.01 H new ATOM 0 HB2 PRO A 5 4.805 12.224 -8.743 1.00 63.32 H new ATOM 0 HB3 PRO A 5 4.651 10.828 -9.791 1.00 63.32 H new ATOM 0 HG2 PRO A 5 2.616 12.026 -7.921 1.00 4.15 H new ATOM 0 HG3 PRO A 5 2.393 11.431 -9.555 1.00 4.15 H new ATOM 0 HD2 PRO A 5 1.703 9.936 -7.385 1.00 44.44 H new ATOM 0 HD3 PRO A 5 2.268 9.192 -8.867 1.00 44.44 H new ATOM 68 N ALA A 6 4.382 11.499 -5.640 1.00 74.14 N ATOM 69 CA ALA A 6 4.659 12.297 -4.452 1.00 74.14 C ATOM 70 C ALA A 6 5.173 11.424 -3.312 1.00 31.40 C ATOM 71 O ALA A 6 5.985 11.864 -2.496 1.00 54.31 O ATOM 72 CB ALA A 6 3.411 13.052 -4.019 1.00 60.01 C ATOM 0 H ALA A 6 3.403 11.234 -5.751 1.00 74.14 H new ATOM 0 HA ALA A 6 5.437 13.018 -4.703 1.00 74.14 H new ATOM 0 HB1 ALA A 6 3.633 13.643 -3.131 1.00 60.01 H new ATOM 0 HB2 ALA A 6 3.088 13.713 -4.823 1.00 60.01 H new ATOM 0 HB3 ALA A 6 2.616 12.341 -3.792 1.00 60.01 H new ATOM 78 N CYS A 7 4.696 10.186 -3.260 1.00 72.21 N ATOM 79 CA CYS A 7 5.106 9.250 -2.219 1.00 63.12 C ATOM 80 C CYS A 7 6.588 8.912 -2.346 1.00 45.43 C ATOM 81 O CYS A 7 7.261 8.640 -1.352 1.00 34.30 O ATOM 82 CB CYS A 7 4.272 7.971 -2.297 1.00 12.42 C ATOM 83 SG CYS A 7 2.816 7.964 -1.202 1.00 64.43 S ATOM 0 H CYS A 7 4.024 9.806 -3.927 1.00 72.21 H new ATOM 0 HA CYS A 7 4.941 9.725 -1.252 1.00 63.12 H new ATOM 0 HB2 CYS A 7 3.940 7.829 -3.325 1.00 12.42 H new ATOM 0 HB3 CYS A 7 4.906 7.121 -2.046 1.00 12.42 H new ATOM 88 N GLY A 8 7.092 8.930 -3.576 1.00 13.31 N ATOM 89 CA GLY A 8 8.491 8.624 -3.811 1.00 65.02 C ATOM 90 C GLY A 8 8.762 8.213 -5.245 1.00 43.52 C ATOM 91 O GLY A 8 7.940 8.418 -6.138 1.00 15.23 O ATOM 0 H GLY A 8 6.556 9.151 -4.415 1.00 13.31 H new ATOM 0 HA2 GLY A 8 9.097 9.496 -3.566 1.00 65.02 H new ATOM 0 HA3 GLY A 8 8.802 7.822 -3.142 1.00 65.02 H new ATOM 95 N PRO A 9 9.942 7.621 -5.481 1.00 54.12 N ATOM 96 CA PRO A 9 10.348 7.169 -6.816 1.00 64.34 C ATOM 97 C PRO A 9 9.538 5.968 -7.293 1.00 13.24 C ATOM 98 O PRO A 9 8.549 5.586 -6.667 1.00 40.04 O ATOM 99 CB PRO A 9 11.817 6.783 -6.629 1.00 55.01 C ATOM 100 CG PRO A 9 11.939 6.445 -5.182 1.00 74.23 C ATOM 101 CD PRO A 9 10.971 7.345 -4.465 1.00 42.12 C ATOM 0 HA PRO A 9 10.188 7.938 -7.572 1.00 64.34 H new ATOM 0 HB2 PRO A 9 12.086 5.934 -7.258 1.00 55.01 H new ATOM 0 HB3 PRO A 9 12.480 7.604 -6.901 1.00 55.01 H new ATOM 0 HG2 PRO A 9 11.702 5.396 -5.005 1.00 74.23 H new ATOM 0 HG3 PRO A 9 12.957 6.606 -4.828 1.00 74.23 H new ATOM 0 HD2 PRO A 9 10.547 6.860 -3.586 1.00 42.12 H new ATOM 0 HD3 PRO A 9 11.453 8.261 -4.122 1.00 42.12 H new ATOM 109 N ASN A 10 9.964 5.376 -8.404 1.00 41.13 N ATOM 110 CA ASN A 10 9.277 4.218 -8.965 1.00 74.12 C ATOM 111 C ASN A 10 9.083 3.137 -7.906 1.00 52.11 C ATOM 112 O ASN A 10 9.982 2.866 -7.109 1.00 61.40 O ATOM 113 CB ASN A 10 10.067 3.655 -10.148 1.00 44.45 C ATOM 114 CG ASN A 10 11.499 3.323 -9.782 1.00 2.14 C ATOM 115 OD1 ASN A 10 12.349 4.209 -9.685 1.00 71.44 O ATOM 116 ND2 ASN A 10 11.775 2.040 -9.575 1.00 25.43 N ATOM 0 H ASN A 10 10.781 5.679 -8.934 1.00 41.13 H new ATOM 0 HA ASN A 10 8.296 4.540 -9.313 1.00 74.12 H new ATOM 0 HB2 ASN A 10 9.572 2.757 -10.517 1.00 44.45 H new ATOM 0 HB3 ASN A 10 10.062 4.380 -10.962 1.00 44.45 H new ATOM 0 HD21 ASN A 10 12.722 1.756 -9.325 1.00 25.43 H new ATOM 0 HD22 ASN A 10 11.040 1.339 -9.666 1.00 25.43 H new ATOM 123 N TYR A 11 7.906 2.520 -7.907 1.00 23.51 N ATOM 124 CA TYR A 11 7.594 1.469 -6.947 1.00 21.13 C ATOM 125 C TYR A 11 6.900 0.295 -7.631 1.00 1.03 C ATOM 126 O TYR A 11 6.453 0.403 -8.772 1.00 53.40 O ATOM 127 CB TYR A 11 6.708 2.018 -5.828 1.00 73.40 C ATOM 128 CG TYR A 11 6.893 1.308 -4.506 1.00 54.43 C ATOM 129 CD1 TYR A 11 5.883 0.513 -3.976 1.00 33.33 C ATOM 130 CD2 TYR A 11 8.076 1.430 -3.787 1.00 50.43 C ATOM 131 CE1 TYR A 11 6.048 -0.137 -2.767 1.00 31.31 C ATOM 132 CE2 TYR A 11 8.249 0.783 -2.580 1.00 45.15 C ATOM 133 CZ TYR A 11 7.232 0.000 -2.073 1.00 62.35 C ATOM 134 OH TYR A 11 7.399 -0.647 -0.871 1.00 62.52 O ATOM 0 H TYR A 11 7.153 2.730 -8.562 1.00 23.51 H new ATOM 0 HA TYR A 11 8.531 1.114 -6.518 1.00 21.13 H new ATOM 0 HB2 TYR A 11 6.921 3.079 -5.694 1.00 73.40 H new ATOM 0 HB3 TYR A 11 5.664 1.939 -6.131 1.00 73.40 H new ATOM 0 HD1 TYR A 11 4.955 0.401 -4.517 1.00 33.33 H new ATOM 0 HD2 TYR A 11 8.874 2.042 -4.180 1.00 50.43 H new ATOM 0 HE1 TYR A 11 5.253 -0.749 -2.368 1.00 31.31 H new ATOM 0 HE2 TYR A 11 9.175 0.889 -2.035 1.00 45.15 H new ATOM 0 HH TYR A 11 8.289 -0.447 -0.513 1.00 62.52 H new ATOM 144 N GLY A 12 6.813 -0.827 -6.923 1.00 34.32 N ATOM 145 CA GLY A 12 6.171 -2.006 -7.476 1.00 55.53 C ATOM 146 C GLY A 12 4.834 -2.298 -6.824 1.00 15.22 C ATOM 147 O GLY A 12 4.729 -3.189 -5.980 1.00 31.41 O ATOM 0 H GLY A 12 7.176 -0.941 -5.976 1.00 34.32 H new ATOM 0 HA2 GLY A 12 6.027 -1.868 -8.548 1.00 55.53 H new ATOM 0 HA3 GLY A 12 6.828 -2.866 -7.351 1.00 55.53 H new ATOM 151 N CYS A 13 3.810 -1.546 -7.213 1.00 54.31 N ATOM 152 CA CYS A 13 2.474 -1.728 -6.659 1.00 75.24 C ATOM 153 C CYS A 13 1.602 -2.553 -7.601 1.00 21.12 C ATOM 154 O CYS A 13 0.899 -3.467 -7.171 1.00 43.05 O ATOM 155 CB CYS A 13 1.819 -0.370 -6.399 1.00 11.42 C ATOM 156 SG CYS A 13 1.400 0.556 -7.910 1.00 72.53 S ATOM 0 H CYS A 13 3.880 -0.805 -7.910 1.00 54.31 H new ATOM 0 HA CYS A 13 2.569 -2.266 -5.716 1.00 75.24 H new ATOM 0 HB2 CYS A 13 0.911 -0.523 -5.816 1.00 11.42 H new ATOM 0 HB3 CYS A 13 2.491 0.235 -5.790 1.00 11.42 H new TER 161 CYS A 13