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+ 166:sc= -0.164 (180deg=-0.303) USER MOD Single : A 4 ASN : amide:sc= -0.141 X(o=-0.14,f=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.02) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 1 1.763 -0.020 -0.261 1.00 1.14 N ATOM 2 CA ILE A 1 2.650 -0.010 -1.418 1.00 14.30 C ATOM 3 C ILE A 1 2.402 1.214 -2.291 1.00 61.05 C ATOM 4 O ILE A 1 2.257 1.103 -3.509 1.00 62.34 O ATOM 5 CB ILE A 1 2.473 -1.280 -2.272 1.00 43.05 C ATOM 6 CG1 ILE A 1 0.991 -1.534 -2.549 1.00 11.04 C ATOM 7 CG2 ILE A 1 3.101 -2.479 -1.575 1.00 63.22 C ATOM 8 CD1 ILE A 1 0.744 -2.614 -3.579 1.00 71.50 C ATOM 0 H1 ILE A 1 1.781 -0.961 0.182 1.00 1.14 H new ATOM 0 H2 ILE A 1 2.081 0.693 0.427 1.00 1.14 H new ATOM 0 H3 ILE A 1 0.793 0.201 -0.565 1.00 1.14 H new ATOM 0 HA ILE A 1 3.670 0.022 -1.034 1.00 14.30 H new ATOM 0 HB ILE A 1 2.980 -1.132 -3.225 1.00 43.05 H new ATOM 0 HG12 ILE A 1 0.498 -1.813 -1.617 1.00 11.04 H new ATOM 0 HG13 ILE A 1 0.529 -0.607 -2.889 1.00 11.04 H new ATOM 0 HG21 ILE A 1 2.968 -3.369 -2.191 1.00 63.22 H new ATOM 0 HG22 ILE A 1 4.165 -2.297 -1.426 1.00 63.22 H new ATOM 0 HG23 ILE A 1 2.620 -2.631 -0.609 1.00 63.22 H new ATOM 0 HD11 ILE A 1 -0.329 -2.740 -3.724 1.00 71.50 H new ATOM 0 HD12 ILE A 1 1.207 -2.329 -4.524 1.00 71.50 H new ATOM 0 HD13 ILE A 1 1.176 -3.553 -3.232 1.00 71.50 H new ATOM 20 N CYS A 2 2.355 2.383 -1.660 1.00 13.51 N ATOM 21 CA CYS A 2 2.126 3.631 -2.379 1.00 21.12 C ATOM 22 C CYS A 2 3.099 3.774 -3.545 1.00 62.32 C ATOM 23 O CYS A 2 4.309 3.894 -3.349 1.00 1.20 O ATOM 24 CB CYS A 2 2.270 4.823 -1.431 1.00 22.33 C ATOM 25 SG CYS A 2 1.767 6.417 -2.158 1.00 31.11 S ATOM 0 H CYS A 2 2.472 2.492 -0.653 1.00 13.51 H new ATOM 0 HA CYS A 2 1.111 3.611 -2.777 1.00 21.12 H new ATOM 0 HB2 CYS A 2 1.672 4.638 -0.539 1.00 22.33 H new ATOM 0 HB3 CYS A 2 3.309 4.894 -1.109 1.00 22.33 H new ATOM 30 N CYS A 3 2.562 3.760 -4.761 1.00 74.24 N ATOM 31 CA CYS A 3 3.381 3.887 -5.961 1.00 62.44 C ATOM 32 C CYS A 3 3.128 5.223 -6.653 1.00 75.43 C ATOM 33 O CYS A 3 3.205 5.324 -7.877 1.00 43.11 O ATOM 34 CB CYS A 3 3.090 2.737 -6.927 1.00 42.32 C ATOM 35 SG CYS A 3 4.385 2.473 -8.181 1.00 25.22 S ATOM 0 H CYS A 3 1.563 3.662 -4.941 1.00 74.24 H new ATOM 0 HA CYS A 3 4.428 3.845 -5.662 1.00 62.44 H new ATOM 0 HB2 CYS A 3 2.962 1.819 -6.354 1.00 42.32 H new ATOM 0 HB3 CYS A 3 2.144 2.932 -7.432 1.00 42.32 H new ATOM 40 N ASN A 4 2.826 6.246 -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 3.858 8.361 -6.571 1.00 4.32 C ATOM 43 O ASN A 4 4.892 8.036 -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 8.121 -5.833 1.00 64.53 C ATOM 46 OD1 ASN A 4 -0.598 9.074 -6.036 1.00 74.33 O ATOM 47 ND2 ASN A 4 -0.251 6.858 -5.913 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 2.093 7.459 -7.373 1.00 62.00 H new ATOM 0 HB2 ASN A 4 1.779 8.028 -4.443 1.00 1.22 H new ATOM 0 HB3 ASN A 4 1.838 9.406 -5.524 1.00 1.22 H new ATOM 0 HD21 ASN A 4 -1.220 6.647 -6.151 1.00 5.23 H new ATOM 0 HD22 ASN A 4 0.407 6.099 -5.737 1.00 5.23 H new ATOM 54 N PRO A 5 3.805 9.417 -7.394 1.00 42.30 N ATOM 55 CA PRO A 5 4.965 10.272 -7.664 1.00 2.01 C ATOM 56 C PRO A 5 5.362 11.110 -6.455 1.00 61.25 C ATOM 57 O PRO A 5 6.537 11.419 -6.261 1.00 43.04 O ATOM 58 CB PRO A 5 4.486 11.172 -8.806 1.00 63.32 C ATOM 59 CG PRO A 5 3.004 11.209 -8.661 1.00 4.15 C ATOM 60 CD PRO A 5 2.605 9.863 -8.125 1.00 44.44 C ATOM 0 HA PRO A 5 5.853 9.688 -7.908 1.00 2.01 H new ATOM 0 HB2 PRO A 5 4.916 12.171 -8.731 1.00 63.32 H new ATOM 0 HB3 PRO A 5 4.779 10.771 -9.776 1.00 63.32 H new ATOM 0 HG2 PRO A 5 2.698 12.005 -7.982 1.00 4.15 H new ATOM 0 HG3 PRO A 5 2.523 11.405 -9.619 1.00 4.15 H new ATOM 0 HD2 PRO A 5 1.738 9.933 -7.469 1.00 44.44 H new ATOM 0 HD3 PRO A 5 2.343 9.173 -8.927 1.00 44.44 H new ATOM 68 N ALA A 6 4.374 11.474 -5.643 1.00 74.14 N ATOM 69 CA ALA A 6 4.622 12.276 -4.452 1.00 74.14 C ATOM 70 C ALA A 6 5.156 11.414 -3.312 1.00 31.40 C ATOM 71 O ALA A 6 5.949 11.875 -2.491 1.00 54.31 O ATOM 72 CB ALA A 6 3.349 12.991 -4.022 1.00 60.01 C ATOM 0 H ALA A 6 3.395 11.226 -5.789 1.00 74.14 H new ATOM 0 HA ALA A 6 5.379 13.021 -4.697 1.00 74.14 H new ATOM 0 HB1 ALA A 6 3.549 13.586 -3.131 1.00 60.01 H new ATOM 0 HB2 ALA A 6 3.009 13.644 -4.826 1.00 60.01 H new ATOM 0 HB3 ALA A 6 2.576 12.255 -3.801 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 5.148 9.234 -2.228 1.00 63.12 C ATOM 80 C CYS A 7 6.640 8.941 -2.347 1.00 45.43 C ATOM 81 O CYS A 7 7.316 8.686 -1.352 1.00 34.30 O ATOM 82 CB CYS A 7 4.352 7.931 -2.315 1.00 12.42 C ATOM 83 SG CYS A 7 2.946 7.839 -1.161 1.00 64.43 S ATOM 0 H CYS A 7 4.058 9.764 -3.940 1.00 72.21 H new ATOM 0 HA CYS A 7 4.964 9.701 -1.260 1.00 63.12 H new ATOM 0 HB2 CYS A 7 3.981 7.812 -3.333 1.00 12.42 H new ATOM 0 HB3 CYS A 7 5.023 7.094 -2.120 1.00 12.42 H new ATOM 88 N GLY A 8 7.149 8.980 -3.576 1.00 13.31 N ATOM 89 CA GLY A 8 8.558 8.717 -3.804 1.00 65.02 C ATOM 90 C GLY A 8 8.852 8.341 -5.242 1.00 43.52 C ATOM 91 O GLY A 8 8.025 8.524 -6.136 1.00 15.23 O ATOM 0 H GLY A 8 6.611 9.189 -4.417 1.00 13.31 H new ATOM 0 HA2 GLY A 8 9.137 9.601 -3.537 1.00 65.02 H new ATOM 0 HA3 GLY A 8 8.885 7.911 -3.147 1.00 65.02 H new ATOM 95 N PRO A 9 10.058 7.806 -5.484 1.00 54.12 N ATOM 96 CA PRO A 9 10.488 7.394 -6.823 1.00 64.34 C ATOM 97 C PRO A 9 9.734 6.166 -7.322 1.00 13.24 C ATOM 98 O PRO A 9 8.764 5.729 -6.705 1.00 40.04 O ATOM 99 CB PRO A 9 11.973 7.071 -6.636 1.00 55.01 C ATOM 100 CG PRO A 9 12.103 6.716 -5.195 1.00 74.23 C ATOM 101 CD PRO A 9 11.095 7.560 -4.467 1.00 42.12 C ATOM 0 HA PRO A 9 10.297 8.167 -7.568 1.00 64.34 H new ATOM 0 HB2 PRO A 9 12.283 6.246 -7.277 1.00 55.01 H new ATOM 0 HB3 PRO A 9 12.600 7.925 -6.892 1.00 55.01 H new ATOM 0 HG2 PRO A 9 11.911 5.655 -5.036 1.00 74.23 H new ATOM 0 HG3 PRO A 9 13.112 6.915 -4.834 1.00 74.23 H new ATOM 0 HD2 PRO A 9 10.690 7.042 -3.597 1.00 42.12 H new ATOM 0 HD3 PRO A 9 11.534 8.491 -4.108 1.00 42.12 H new ATOM 109 N ASN A 10 10.187 5.613 -8.443 1.00 41.13 N ATOM 110 CA ASN A 10 9.554 4.436 -9.024 1.00 74.12 C ATOM 111 C ASN A 10 9.412 3.327 -7.986 1.00 52.11 C ATOM 112 O ASN A 10 10.382 2.645 -7.654 1.00 61.40 O ATOM 113 CB ASN A 10 10.368 3.930 -10.218 1.00 44.45 C ATOM 114 CG ASN A 10 10.044 4.679 -11.497 1.00 2.14 C ATOM 115 OD1 ASN A 10 8.904 4.669 -11.963 1.00 71.44 O ATOM 116 ND2 ASN A 10 11.047 5.332 -12.070 1.00 25.43 N ATOM 0 H ASN A 10 10.990 5.962 -8.966 1.00 41.13 H new ATOM 0 HA ASN A 10 8.559 4.721 -9.365 1.00 74.12 H new ATOM 0 HB2 ASN A 10 11.431 4.032 -9.999 1.00 44.45 H new ATOM 0 HB3 ASN A 10 10.173 2.867 -10.363 1.00 44.45 H new ATOM 0 HD21 ASN A 10 10.890 5.854 -12.932 1.00 25.43 H new ATOM 0 HD22 ASN A 10 11.975 5.312 -11.648 1.00 25.43 H new ATOM 123 N TYR A 11 8.197 3.152 -7.479 1.00 23.51 N ATOM 124 CA TYR A 11 7.927 2.126 -6.478 1.00 21.13 C ATOM 125 C TYR A 11 7.334 0.878 -7.123 1.00 1.03 C ATOM 126 O TYR A 11 7.103 0.838 -8.330 1.00 53.40 O ATOM 127 CB TYR A 11 6.973 2.665 -5.411 1.00 73.40 C ATOM 128 CG TYR A 11 7.246 2.124 -4.025 1.00 54.43 C ATOM 129 CD1 TYR A 11 6.340 1.278 -3.397 1.00 33.33 C ATOM 130 CD2 TYR A 11 8.411 2.457 -3.346 1.00 50.43 C ATOM 131 CE1 TYR A 11 6.585 0.782 -2.132 1.00 31.31 C ATOM 132 CE2 TYR A 11 8.666 1.964 -2.080 1.00 45.15 C ATOM 133 CZ TYR A 11 7.750 1.128 -1.477 1.00 62.35 C ATOM 134 OH TYR A 11 7.998 0.634 -0.217 1.00 62.52 O ATOM 0 H TYR A 11 7.383 3.707 -7.744 1.00 23.51 H new ATOM 0 HA TYR A 11 8.872 1.855 -6.008 1.00 21.13 H new ATOM 0 HB2 TYR A 11 7.044 3.752 -5.388 1.00 73.40 H new ATOM 0 HB3 TYR A 11 5.949 2.419 -5.693 1.00 73.40 H new ATOM 0 HD1 TYR A 11 5.428 1.004 -3.907 1.00 33.33 H new ATOM 0 HD2 TYR A 11 9.130 3.112 -3.815 1.00 50.43 H new ATOM 0 HE1 TYR A 11 5.869 0.127 -1.658 1.00 31.31 H new ATOM 0 HE2 TYR A 11 9.577 2.232 -1.566 1.00 45.15 H new ATOM 0 HH TYR A 11 8.860 0.972 0.103 1.00 62.52 H new ATOM 144 N GLY A 12 7.088 -0.143 -6.306 1.00 34.32 N ATOM 145 CA GLY A 12 6.523 -1.379 -6.813 1.00 55.53 C ATOM 146 C GLY A 12 5.109 -1.203 -7.327 1.00 15.22 C ATOM 147 O GLY A 12 4.144 -1.345 -6.574 1.00 31.41 O ATOM 0 H GLY A 12 7.270 -0.135 -5.302 1.00 34.32 H new ATOM 0 HA2 GLY A 12 7.153 -1.760 -7.616 1.00 55.53 H new ATOM 0 HA3 GLY A 12 6.528 -2.128 -6.021 1.00 55.53 H new ATOM 151 N CYS A 13 4.983 -0.891 -8.612 1.00 54.31 N ATOM 152 CA CYS A 13 3.675 -0.693 -9.227 1.00 75.24 C ATOM 153 C CYS A 13 3.128 -2.006 -9.778 1.00 21.12 C ATOM 154 O CYS A 13 3.819 -3.025 -9.782 1.00 43.05 O ATOM 155 CB CYS A 13 3.768 0.345 -10.348 1.00 11.42 C ATOM 156 SG CYS A 13 3.323 2.035 -9.836 1.00 72.53 S ATOM 0 H CYS A 13 5.771 -0.770 -9.249 1.00 54.31 H new ATOM 0 HA CYS A 13 2.991 -0.330 -8.460 1.00 75.24 H new ATOM 0 HB2 CYS A 13 4.785 0.351 -10.739 1.00 11.42 H new ATOM 0 HB3 CYS A 13 3.114 0.041 -11.165 1.00 11.42 H new TER 161 CYS A 13