USER MOD reduce.3.24.130724 H: found=0, std=0, add=75, rem=0, adj=3 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= -0.159 (180deg=-0.943) USER MOD Single : A 4 ASN : amide:sc= -0.114 X(o=-0.11,f=0) USER MOD Single : A 10 ASN :FLIP amide:sc= -0.0617 F(o=-0.65,f=-0.062) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.556 0.071 0.058 1.00 1.14 N ATOM 2 CA ILE A 1 2.193 -0.006 -1.251 1.00 14.30 C ATOM 3 C ILE A 1 1.870 1.222 -2.094 1.00 61.05 C ATOM 4 O ILE A 1 1.175 1.130 -3.106 1.00 62.34 O ATOM 5 CB ILE A 1 1.756 -1.269 -2.016 1.00 43.05 C ATOM 6 CG1 ILE A 1 1.916 -2.509 -1.133 1.00 11.04 C ATOM 7 CG2 ILE A 1 2.563 -1.418 -3.298 1.00 63.22 C ATOM 8 CD1 ILE A 1 1.431 -3.783 -1.786 1.00 71.50 C ATOM 0 H1 ILE A 1 2.137 -0.435 0.757 1.00 1.14 H new ATOM 0 H2 ILE A 1 1.463 1.067 0.341 1.00 1.14 H new ATOM 0 H3 ILE A 1 0.613 -0.365 0.011 1.00 1.14 H new ATOM 0 HA ILE A 1 3.268 -0.050 -1.076 1.00 14.30 H new ATOM 0 HB ILE A 1 0.704 -1.168 -2.281 1.00 43.05 H new ATOM 0 HG12 ILE A 1 2.967 -2.623 -0.869 1.00 11.04 H new ATOM 0 HG13 ILE A 1 1.368 -2.356 -0.203 1.00 11.04 H new ATOM 0 HG21 ILE A 1 2.243 -2.315 -3.827 1.00 63.22 H new ATOM 0 HG22 ILE A 1 2.403 -0.546 -3.932 1.00 63.22 H new ATOM 0 HG23 ILE A 1 3.622 -1.500 -3.054 1.00 63.22 H new ATOM 0 HD11 ILE A 1 1.575 -4.620 -1.103 1.00 71.50 H new ATOM 0 HD12 ILE A 1 0.372 -3.689 -2.026 1.00 71.50 H new ATOM 0 HD13 ILE A 1 1.996 -3.960 -2.701 1.00 71.50 H new ATOM 20 N CYS A 2 2.379 2.374 -1.670 1.00 13.51 N ATOM 21 CA CYS A 2 2.146 3.623 -2.385 1.00 21.12 C ATOM 22 C CYS A 2 3.117 3.771 -3.553 1.00 62.32 C ATOM 23 O CYS A 2 4.327 3.894 -3.356 1.00 1.20 O ATOM 24 CB CYS A 2 2.288 4.814 -1.435 1.00 22.33 C ATOM 25 SG CYS A 2 1.783 6.407 -2.159 1.00 31.11 S ATOM 0 H CYS A 2 2.956 2.468 -0.834 1.00 13.51 H new ATOM 0 HA CYS A 2 1.130 3.602 -2.780 1.00 21.12 H new ATOM 0 HB2 CYS A 2 1.690 4.627 -0.543 1.00 22.33 H new ATOM 0 HB3 CYS A 2 3.327 4.886 -1.113 1.00 22.33 H new ATOM 30 N CYS A 3 2.580 3.759 -4.768 1.00 74.24 N ATOM 31 CA CYS A 3 3.398 3.890 -5.968 1.00 62.44 C ATOM 32 C CYS A 3 3.139 5.228 -6.657 1.00 75.43 C ATOM 33 O CYS A 3 3.215 5.330 -7.880 1.00 43.11 O ATOM 34 CB CYS A 3 3.110 2.741 -6.935 1.00 42.32 C ATOM 35 SG CYS A 3 1.430 2.764 -7.639 1.00 25.22 S ATOM 0 H CYS A 3 1.581 3.660 -4.948 1.00 74.24 H new ATOM 0 HA CYS A 3 4.446 3.850 -5.671 1.00 62.44 H new ATOM 0 HB2 CYS A 3 3.834 2.776 -7.749 1.00 42.32 H new ATOM 0 HB3 CYS A 3 3.261 1.796 -6.414 1.00 42.32 H new ATOM 40 N ASN A 4 2.834 6.248 -5.863 1.00 45.11 N ATOM 41 CA ASN A 4 2.564 7.578 -6.396 1.00 62.00 C ATOM 42 C ASN A 4 3.858 8.367 -6.571 1.00 4.32 C ATOM 43 O ASN A 4 4.894 8.045 -5.989 1.00 42.42 O ATOM 44 CB ASN A 4 1.612 8.338 -5.470 1.00 1.22 C ATOM 45 CG ASN A 4 0.155 8.114 -5.830 1.00 64.53 C ATOM 46 OD1 ASN A 4 -0.596 9.066 -6.044 1.00 74.33 O ATOM 47 ND2 ASN A 4 -0.251 6.851 -5.899 1.00 5.23 N ATOM 0 H ASN A 4 2.767 6.179 -4.847 1.00 45.11 H new ATOM 0 HA ASN A 4 2.095 7.462 -7.373 1.00 62.00 H new ATOM 0 HB2 ASN A 4 1.782 8.023 -4.440 1.00 1.22 H new ATOM 0 HB3 ASN A 4 1.836 9.404 -5.518 1.00 1.22 H new ATOM 0 HD21 ASN A 4 -1.220 6.639 -6.137 1.00 5.23 H new ATOM 0 HD22 ASN A 4 0.406 6.093 -5.714 1.00 5.23 H new ATOM 54 N PRO A 5 3.799 9.426 -7.392 1.00 42.30 N ATOM 55 CA PRO A 5 4.956 10.284 -7.663 1.00 2.01 C ATOM 56 C PRO A 5 5.352 11.121 -6.452 1.00 61.25 C ATOM 57 O PRO A 5 6.527 11.434 -6.259 1.00 43.04 O ATOM 58 CB PRO A 5 4.472 11.184 -8.802 1.00 63.32 C ATOM 59 CG PRO A 5 2.990 11.217 -8.655 1.00 4.15 C ATOM 60 CD PRO A 5 2.597 9.867 -8.120 1.00 44.44 C ATOM 0 HA PRO A 5 5.845 9.704 -7.910 1.00 2.01 H new ATOM 0 HB2 PRO A 5 4.900 12.184 -8.726 1.00 63.32 H new ATOM 0 HB3 PRO A 5 4.765 10.785 -9.773 1.00 63.32 H new ATOM 0 HG2 PRO A 5 2.683 12.011 -7.974 1.00 4.15 H new ATOM 0 HG3 PRO A 5 2.507 11.413 -9.612 1.00 4.15 H new ATOM 0 HD2 PRO A 5 1.730 9.932 -7.462 1.00 44.44 H new ATOM 0 HD3 PRO A 5 2.337 9.177 -8.923 1.00 44.44 H new ATOM 68 N ALA A 6 4.364 11.481 -5.639 1.00 74.14 N ATOM 69 CA ALA A 6 4.610 12.281 -4.445 1.00 74.14 C ATOM 70 C ALA A 6 5.150 11.419 -3.309 1.00 31.40 C ATOM 71 O ALA A 6 5.944 11.882 -2.488 1.00 54.31 O ATOM 72 CB ALA A 6 3.336 12.990 -4.013 1.00 60.01 C ATOM 0 H ALA A 6 3.386 11.231 -5.785 1.00 74.14 H new ATOM 0 HA ALA A 6 5.364 13.030 -4.688 1.00 74.14 H new ATOM 0 HB1 ALA A 6 3.535 13.583 -3.121 1.00 60.01 H new ATOM 0 HB2 ALA A 6 2.994 13.644 -4.815 1.00 60.01 H new ATOM 0 HB3 ALA A 6 2.565 12.251 -3.793 1.00 60.01 H new ATOM 78 N CYS A 7 4.715 10.165 -3.266 1.00 72.21 N ATOM 79 CA CYS A 7 5.153 9.239 -2.229 1.00 63.12 C ATOM 80 C CYS A 7 6.647 8.951 -2.352 1.00 45.43 C ATOM 81 O CYS A 7 7.325 8.697 -1.358 1.00 34.30 O ATOM 82 CB CYS A 7 4.362 7.932 -2.317 1.00 12.42 C ATOM 83 SG CYS A 7 2.961 7.831 -1.159 1.00 64.43 S ATOM 0 H CYS A 7 4.059 9.766 -3.938 1.00 72.21 H new ATOM 0 HA CYS A 7 4.969 9.704 -1.260 1.00 63.12 H new ATOM 0 HB2 CYS A 7 3.988 7.814 -3.334 1.00 12.42 H new ATOM 0 HB3 CYS A 7 5.037 7.098 -2.127 1.00 12.42 H new ATOM 88 N GLY A 8 7.153 8.994 -3.581 1.00 13.31 N ATOM 89 CA GLY A 8 8.562 8.737 -3.812 1.00 65.02 C ATOM 90 C GLY A 8 8.844 8.285 -5.231 1.00 43.52 C ATOM 91 O GLY A 8 8.006 8.413 -6.123 1.00 15.23 O ATOM 0 H GLY A 8 6.612 9.202 -4.420 1.00 13.31 H new ATOM 0 HA2 GLY A 8 9.132 9.642 -3.602 1.00 65.02 H new ATOM 0 HA3 GLY A 8 8.908 7.973 -3.115 1.00 65.02 H new ATOM 95 N PRO A 9 10.052 7.745 -5.456 1.00 54.12 N ATOM 96 CA PRO A 9 10.471 7.265 -6.775 1.00 64.34 C ATOM 97 C PRO A 9 9.721 6.006 -7.198 1.00 13.24 C ATOM 98 O PRO A 9 8.786 5.573 -6.524 1.00 40.04 O ATOM 99 CB PRO A 9 11.959 6.962 -6.586 1.00 55.01 C ATOM 100 CG PRO A 9 12.108 6.688 -5.130 1.00 74.23 C ATOM 101 CD PRO A 9 11.100 7.563 -4.438 1.00 42.12 C ATOM 0 HA PRO A 9 10.267 7.995 -7.558 1.00 64.34 H new ATOM 0 HB2 PRO A 9 12.267 6.104 -7.184 1.00 55.01 H new ATOM 0 HB3 PRO A 9 12.577 7.805 -6.895 1.00 55.01 H new ATOM 0 HG2 PRO A 9 11.927 5.636 -4.911 1.00 74.23 H new ATOM 0 HG3 PRO A 9 13.119 6.915 -4.792 1.00 74.23 H new ATOM 0 HD2 PRO A 9 10.708 7.090 -3.538 1.00 42.12 H new ATOM 0 HD3 PRO A 9 11.535 8.515 -4.134 1.00 42.12 H new ATOM 109 N ASN A 10 10.136 5.423 -8.317 1.00 41.13 N ATOM 110 CA ASN A 10 9.503 4.213 -8.829 1.00 74.12 C ATOM 111 C ASN A 10 9.432 3.137 -7.750 1.00 52.11 C ATOM 112 O ASN A 10 10.309 3.046 -6.891 1.00 61.40 O ATOM 113 CB ASN A 10 10.273 3.684 -10.042 1.00 44.45 C ATOM 114 CG ASN A 10 11.720 3.367 -9.716 1.00 2.14 C ATOM 115 OD1 ASN A 10 11.946 2.217 -9.091 1.00 71.44 O flip ATOM 116 ND2 ASN A 10 12.622 4.146 -10.022 1.00 25.43 N flip ATOM 0 H ASN A 10 10.908 5.769 -8.887 1.00 41.13 H new ATOM 0 HA ASN A 10 8.487 4.465 -9.133 1.00 74.12 H new ATOM 0 HB2 ASN A 10 9.783 2.785 -10.416 1.00 44.45 H new ATOM 0 HB3 ASN A 10 10.237 4.423 -10.842 1.00 44.45 H new ATOM 0 HD21 ASN A 10 12.401 5.019 -10.502 1.00 25.43 H new ATOM 0 HD22 ASN A 10 13.590 3.919 -9.796 1.00 25.43 H new ATOM 123 N TYR A 11 8.382 2.325 -7.801 1.00 23.51 N ATOM 124 CA TYR A 11 8.195 1.257 -6.826 1.00 21.13 C ATOM 125 C TYR A 11 7.337 0.135 -7.406 1.00 1.03 C ATOM 126 O TYR A 11 6.662 0.314 -8.418 1.00 53.40 O ATOM 127 CB TYR A 11 7.545 1.805 -5.556 1.00 73.40 C ATOM 128 CG TYR A 11 7.857 0.995 -4.318 1.00 54.43 C ATOM 129 CD1 TYR A 11 6.841 0.410 -3.572 1.00 33.33 C ATOM 130 CD2 TYR A 11 9.167 0.817 -3.892 1.00 50.43 C ATOM 131 CE1 TYR A 11 7.122 -0.331 -2.440 1.00 31.31 C ATOM 132 CE2 TYR A 11 9.458 0.077 -2.763 1.00 45.15 C ATOM 133 CZ TYR A 11 8.432 -0.494 -2.040 1.00 62.35 C ATOM 134 OH TYR A 11 8.716 -1.231 -0.913 1.00 62.52 O ATOM 0 H TYR A 11 7.648 2.386 -8.507 1.00 23.51 H new ATOM 0 HA TYR A 11 9.175 0.850 -6.578 1.00 21.13 H new ATOM 0 HB2 TYR A 11 7.877 2.832 -5.402 1.00 73.40 H new ATOM 0 HB3 TYR A 11 6.465 1.838 -5.696 1.00 73.40 H new ATOM 0 HD1 TYR A 11 5.814 0.537 -3.882 1.00 33.33 H new ATOM 0 HD2 TYR A 11 9.973 1.266 -4.454 1.00 50.43 H new ATOM 0 HE1 TYR A 11 6.321 -0.780 -1.872 1.00 31.31 H new ATOM 0 HE2 TYR A 11 10.483 -0.054 -2.448 1.00 45.15 H new ATOM 0 HH TYR A 11 9.685 -1.250 -0.770 1.00 62.52 H new ATOM 144 N GLY A 12 7.371 -1.023 -6.754 1.00 34.32 N ATOM 145 CA GLY A 12 6.593 -2.157 -7.218 1.00 55.53 C ATOM 146 C GLY A 12 5.123 -2.036 -6.866 1.00 15.22 C ATOM 147 O GLY A 12 4.678 -2.554 -5.841 1.00 31.41 O ATOM 0 H GLY A 12 7.923 -1.196 -5.914 1.00 34.32 H new ATOM 0 HA2 GLY A 12 6.698 -2.248 -8.299 1.00 55.53 H new ATOM 0 HA3 GLY A 12 6.994 -3.072 -6.781 1.00 55.53 H new ATOM 151 N CYS A 13 4.368 -1.349 -7.716 1.00 54.31 N ATOM 152 CA CYS A 13 2.941 -1.159 -7.489 1.00 75.24 C ATOM 153 C CYS A 13 2.177 -2.462 -7.701 1.00 21.12 C ATOM 154 O CYS A 13 1.245 -2.523 -8.503 1.00 43.05 O ATOM 155 CB CYS A 13 2.394 -0.076 -8.423 1.00 11.42 C ATOM 156 SG CYS A 13 0.956 0.822 -7.758 1.00 72.53 S ATOM 0 H CYS A 13 4.721 -0.914 -8.569 1.00 54.31 H new ATOM 0 HA CYS A 13 2.803 -0.842 -6.455 1.00 75.24 H new ATOM 0 HB2 CYS A 13 3.188 0.639 -8.637 1.00 11.42 H new ATOM 0 HB3 CYS A 13 2.115 -0.536 -9.371 1.00 11.42 H new TER 161 CYS A 13