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+ -150:sc= -0.0976 (180deg=-0.743) USER MOD Single : A 4 ASN : amide:sc= -0.0868 X(o=-0.087,f=0) USER MOD Single : A 10 ASN : amide:sc= -0.0324 K(o=-0.032,f=-1.4!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 2.055 0.224 0.292 1.00 1.14 N ATOM 2 CA ILE A 1 2.536 0.084 -1.076 1.00 14.30 C ATOM 3 C ILE A 1 2.125 1.279 -1.929 1.00 61.05 C ATOM 4 O ILE A 1 1.342 1.144 -2.871 1.00 62.34 O ATOM 5 CB ILE A 1 2.005 -1.206 -1.730 1.00 43.05 C ATOM 6 CG1 ILE A 1 2.239 -2.405 -0.808 1.00 11.04 C ATOM 7 CG2 ILE A 1 2.673 -1.430 -3.078 1.00 63.22 C ATOM 8 CD1 ILE A 1 3.699 -2.653 -0.498 1.00 71.50 C ATOM 0 H1 ILE A 1 2.709 -0.258 0.941 1.00 1.14 H new ATOM 0 H2 ILE A 1 2.001 1.233 0.540 1.00 1.14 H new ATOM 0 H3 ILE A 1 1.110 -0.203 0.373 1.00 1.14 H new ATOM 0 HA ILE A 1 3.624 0.035 -1.024 1.00 14.30 H new ATOM 0 HB ILE A 1 0.932 -1.099 -1.891 1.00 43.05 H new ATOM 0 HG12 ILE A 1 1.700 -2.246 0.126 1.00 11.04 H new ATOM 0 HG13 ILE A 1 1.818 -3.297 -1.271 1.00 11.04 H new ATOM 0 HG21 ILE A 1 2.287 -2.345 -3.528 1.00 63.22 H new ATOM 0 HG22 ILE A 1 2.460 -0.586 -3.734 1.00 63.22 H new ATOM 0 HG23 ILE A 1 3.750 -1.520 -2.940 1.00 63.22 H new ATOM 0 HD11 ILE A 1 3.790 -3.517 0.160 1.00 71.50 H new ATOM 0 HD12 ILE A 1 4.240 -2.844 -1.425 1.00 71.50 H new ATOM 0 HD13 ILE A 1 4.120 -1.777 -0.006 1.00 71.50 H new ATOM 20 N CYS A 2 2.657 2.449 -1.595 1.00 13.51 N ATOM 21 CA CYS A 2 2.348 3.669 -2.329 1.00 21.12 C ATOM 22 C CYS A 2 3.279 3.833 -3.528 1.00 62.32 C ATOM 23 O CYS A 2 4.486 4.015 -3.370 1.00 1.20 O ATOM 24 CB CYS A 2 2.464 4.886 -1.410 1.00 22.33 C ATOM 25 SG CYS A 2 1.722 6.405 -2.090 1.00 31.11 S ATOM 0 H CYS A 2 3.306 2.578 -0.819 1.00 13.51 H new ATOM 0 HA CYS A 2 1.324 3.594 -2.694 1.00 21.12 H new ATOM 0 HB2 CYS A 2 1.986 4.656 -0.458 1.00 22.33 H new ATOM 0 HB3 CYS A 2 3.518 5.071 -1.201 1.00 22.33 H new ATOM 30 N CYS A 3 2.708 3.769 -4.726 1.00 74.24 N ATOM 31 CA CYS A 3 3.483 3.910 -5.952 1.00 62.44 C ATOM 32 C CYS A 3 3.188 5.243 -6.633 1.00 75.43 C ATOM 33 O CYS A 3 3.223 5.347 -7.858 1.00 43.11 O ATOM 34 CB CYS A 3 3.177 2.756 -6.910 1.00 42.32 C ATOM 35 SG CYS A 3 1.408 2.566 -7.301 1.00 25.22 S ATOM 0 H CYS A 3 1.710 3.620 -4.874 1.00 74.24 H new ATOM 0 HA CYS A 3 4.540 3.884 -5.688 1.00 62.44 H new ATOM 0 HB2 CYS A 3 3.729 2.911 -7.837 1.00 42.32 H new ATOM 0 HB3 CYS A 3 3.544 1.827 -6.473 1.00 42.32 H new ATOM 40 N ASN A 4 2.897 6.260 -5.828 1.00 45.11 N ATOM 41 CA ASN A 4 2.595 7.587 -6.352 1.00 62.00 C ATOM 42 C ASN A 4 3.874 8.390 -6.569 1.00 4.32 C ATOM 43 O ASN A 4 4.933 8.078 -6.024 1.00 42.42 O ATOM 44 CB ASN A 4 1.665 8.337 -5.397 1.00 1.22 C ATOM 45 CG ASN A 4 0.201 8.109 -5.719 1.00 64.53 C ATOM 46 OD1 ASN A 4 -0.558 9.059 -5.912 1.00 74.33 O ATOM 47 ND2 ASN A 4 -0.203 6.846 -5.777 1.00 5.23 N ATOM 0 H ASN A 4 2.864 6.190 -4.811 1.00 45.11 H new ATOM 0 HA ASN A 4 2.095 7.465 -7.313 1.00 62.00 H new ATOM 0 HB2 ASN A 4 1.864 8.017 -4.374 1.00 1.22 H new ATOM 0 HB3 ASN A 4 1.883 9.404 -5.445 1.00 1.22 H new ATOM 0 HD21 ASN A 4 -1.177 6.631 -5.989 1.00 5.23 H new ATOM 0 HD22 ASN A 4 0.461 6.090 -5.610 1.00 5.23 H new ATOM 54 N PRO A 5 3.776 9.451 -7.384 1.00 42.30 N ATOM 55 CA PRO A 5 4.915 10.322 -7.691 1.00 2.01 C ATOM 56 C PRO A 5 5.343 11.160 -6.491 1.00 61.25 C ATOM 57 O PRO A 5 6.518 11.490 -6.340 1.00 43.04 O ATOM 58 CB PRO A 5 4.382 11.222 -8.808 1.00 63.32 C ATOM 59 CG PRO A 5 2.906 11.238 -8.611 1.00 4.15 C ATOM 60 CD PRO A 5 2.545 9.882 -8.069 1.00 44.44 C ATOM 0 HA PRO A 5 5.801 9.752 -7.970 1.00 2.01 H new ATOM 0 HB2 PRO A 5 4.801 12.226 -8.741 1.00 63.32 H new ATOM 0 HB3 PRO A 5 4.646 10.831 -9.791 1.00 63.32 H new ATOM 0 HG2 PRO A 5 2.614 12.026 -7.917 1.00 4.15 H new ATOM 0 HG3 PRO A 5 2.389 11.433 -9.551 1.00 4.15 H new ATOM 0 HD2 PRO A 5 1.700 9.935 -7.382 1.00 44.44 H new ATOM 0 HD3 PRO A 5 2.265 9.192 -8.865 1.00 44.44 H new ATOM 68 N ALA A 6 4.381 11.500 -5.640 1.00 74.14 N ATOM 69 CA ALA A 6 4.660 12.298 -4.452 1.00 74.14 C ATOM 70 C ALA A 6 5.173 11.425 -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 3.412 13.054 -4.019 1.00 60.01 C ATOM 0 H ALA A 6 3.402 11.236 -5.751 1.00 74.14 H new ATOM 0 HA ALA A 6 5.439 13.018 -4.703 1.00 74.14 H new ATOM 0 HB1 ALA A 6 3.635 13.646 -3.131 1.00 60.01 H new ATOM 0 HB2 ALA A 6 3.089 13.715 -4.824 1.00 60.01 H new ATOM 0 HB3 ALA A 6 2.617 12.344 -3.792 1.00 60.01 H new ATOM 78 N CYS A 7 4.696 10.186 -3.261 1.00 72.21 N ATOM 79 CA CYS A 7 5.106 9.250 -2.221 1.00 63.12 C ATOM 80 C CYS A 7 6.589 8.913 -2.346 1.00 45.43 C ATOM 81 O CYS A 7 7.261 8.641 -1.352 1.00 34.30 O ATOM 82 CB CYS A 7 4.271 7.971 -2.299 1.00 12.42 C ATOM 83 SG CYS A 7 2.818 7.962 -1.201 1.00 64.43 S ATOM 0 H CYS A 7 4.024 9.807 -3.928 1.00 72.21 H new ATOM 0 HA CYS A 7 4.941 9.725 -1.254 1.00 63.12 H new ATOM 0 HB2 CYS A 7 3.937 7.830 -3.327 1.00 12.42 H new ATOM 0 HB3 CYS A 7 4.906 7.120 -2.051 1.00 12.42 H new ATOM 88 N GLY A 8 7.092 8.931 -3.577 1.00 13.31 N ATOM 89 CA GLY A 8 8.492 8.626 -3.811 1.00 65.02 C ATOM 90 C GLY A 8 8.762 8.208 -5.242 1.00 43.52 C ATOM 91 O GLY A 8 7.938 8.407 -6.136 1.00 15.23 O ATOM 0 H GLY A 8 6.555 9.151 -4.416 1.00 13.31 H new ATOM 0 HA2 GLY A 8 9.096 9.501 -3.571 1.00 65.02 H new ATOM 0 HA3 GLY A 8 8.804 7.828 -3.137 1.00 65.02 H new ATOM 95 N PRO A 9 9.943 7.615 -5.477 1.00 54.12 N ATOM 96 CA PRO A 9 10.347 7.157 -6.809 1.00 64.34 C ATOM 97 C PRO A 9 9.538 5.953 -7.278 1.00 13.24 C ATOM 98 O PRO A 9 8.551 5.573 -6.650 1.00 40.04 O ATOM 99 CB PRO A 9 11.817 6.773 -6.620 1.00 55.01 C ATOM 100 CG PRO A 9 11.940 6.443 -5.173 1.00 74.23 C ATOM 101 CD PRO A 9 10.972 7.346 -4.459 1.00 42.12 C ATOM 0 HA PRO A 9 10.186 7.921 -7.570 1.00 64.34 H new ATOM 0 HB2 PRO A 9 12.087 5.921 -7.244 1.00 55.01 H new ATOM 0 HB3 PRO A 9 12.479 7.594 -6.896 1.00 55.01 H new ATOM 0 HG2 PRO A 9 11.703 5.395 -4.990 1.00 74.23 H new ATOM 0 HG3 PRO A 9 12.959 6.606 -4.821 1.00 74.23 H new ATOM 0 HD2 PRO A 9 10.549 6.865 -3.577 1.00 42.12 H new ATOM 0 HD3 PRO A 9 11.453 8.264 -4.121 1.00 42.12 H new ATOM 109 N ASN A 10 9.963 5.355 -8.387 1.00 41.13 N ATOM 110 CA ASN A 10 9.277 4.193 -8.941 1.00 74.12 C ATOM 111 C ASN A 10 9.086 3.117 -7.877 1.00 52.11 C ATOM 112 O ASN A 10 10.012 2.789 -7.135 1.00 61.40 O ATOM 113 CB ASN A 10 10.067 3.624 -10.121 1.00 44.45 C ATOM 114 CG ASN A 10 9.966 4.495 -11.358 1.00 2.14 C ATOM 115 OD1 ASN A 10 9.001 5.242 -11.529 1.00 71.44 O ATOM 116 ND2 ASN A 10 10.964 4.405 -12.229 1.00 25.43 N ATOM 0 H ASN A 10 10.779 5.656 -8.919 1.00 41.13 H new ATOM 0 HA ASN A 10 8.295 4.513 -9.290 1.00 74.12 H new ATOM 0 HB2 ASN A 10 11.114 3.520 -9.837 1.00 44.45 H new ATOM 0 HB3 ASN A 10 9.699 2.624 -10.353 1.00 44.45 H new ATOM 0 HD21 ASN A 10 10.951 4.968 -13.080 1.00 25.43 H new ATOM 0 HD22 ASN A 10 11.744 3.773 -12.048 1.00 25.43 H new ATOM 123 N TYR A 11 7.877 2.570 -7.808 1.00 23.51 N ATOM 124 CA TYR A 11 7.562 1.532 -6.834 1.00 21.13 C ATOM 125 C TYR A 11 6.854 0.356 -7.499 1.00 1.03 C ATOM 126 O TYR A 11 6.346 0.473 -8.614 1.00 53.40 O ATOM 127 CB TYR A 11 6.687 2.101 -5.715 1.00 73.40 C ATOM 128 CG TYR A 11 6.858 1.391 -4.392 1.00 54.43 C ATOM 129 CD1 TYR A 11 6.010 0.354 -4.023 1.00 33.33 C ATOM 130 CD2 TYR A 11 7.867 1.756 -3.509 1.00 50.43 C ATOM 131 CE1 TYR A 11 6.161 -0.299 -2.815 1.00 31.31 C ATOM 132 CE2 TYR A 11 8.027 1.109 -2.299 1.00 45.15 C ATOM 133 CZ TYR A 11 7.171 0.082 -1.956 1.00 62.35 C ATOM 134 OH TYR A 11 7.327 -0.564 -0.752 1.00 62.52 O ATOM 0 H TYR A 11 7.099 2.828 -8.415 1.00 23.51 H new ATOM 0 HA TYR A 11 8.499 1.174 -6.408 1.00 21.13 H new ATOM 0 HB2 TYR A 11 6.921 3.157 -5.584 1.00 73.40 H new ATOM 0 HB3 TYR A 11 5.641 2.042 -6.017 1.00 73.40 H new ATOM 0 HD1 TYR A 11 5.218 0.053 -4.693 1.00 33.33 H new ATOM 0 HD2 TYR A 11 8.538 2.560 -3.773 1.00 50.43 H new ATOM 0 HE1 TYR A 11 5.492 -1.103 -2.545 1.00 31.31 H new ATOM 0 HE2 TYR A 11 8.817 1.405 -1.625 1.00 45.15 H new ATOM 0 HH TYR A 11 8.085 -0.175 -0.268 1.00 62.52 H new ATOM 144 N GLY A 12 6.826 -0.778 -6.807 1.00 34.32 N ATOM 145 CA GLY A 12 6.178 -1.960 -7.346 1.00 55.53 C ATOM 146 C GLY A 12 4.848 -2.248 -6.678 1.00 15.22 C ATOM 147 O GLY A 12 4.757 -3.112 -5.807 1.00 31.41 O ATOM 0 H GLY A 12 7.240 -0.900 -5.883 1.00 34.32 H new ATOM 0 HA2 GLY A 12 6.022 -1.829 -8.417 1.00 55.53 H new ATOM 0 HA3 GLY A 12 6.837 -2.820 -7.223 1.00 55.53 H new ATOM 151 N CYS A 13 3.814 -1.520 -7.086 1.00 54.31 N ATOM 152 CA CYS A 13 2.482 -1.699 -6.521 1.00 75.24 C ATOM 153 C CYS A 13 1.616 -2.565 -7.431 1.00 21.12 C ATOM 154 O CYS A 13 0.775 -3.329 -6.959 1.00 43.05 O ATOM 155 CB CYS A 13 1.812 -0.342 -6.301 1.00 11.42 C ATOM 156 SG CYS A 13 1.387 0.536 -7.840 1.00 72.53 S ATOM 0 H CYS A 13 3.873 -0.800 -7.806 1.00 54.31 H new ATOM 0 HA CYS A 13 2.587 -2.205 -5.561 1.00 75.24 H new ATOM 0 HB2 CYS A 13 0.904 -0.488 -5.716 1.00 11.42 H new ATOM 0 HB3 CYS A 13 2.476 0.287 -5.708 1.00 11.42 H new TER 161 CYS A 13