USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 77 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 5 ASN : amide:sc= -0.227 K(o=-0.23,f=-3.4!) USER MOD Single : A 11 ASN :FLIP amide:sc= -0.0319 F(o=-0.63,f=-0.032) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 3 3.329 5.236 -1.218 1.00 15.51 N ATOM 19 CA CYS A 3 3.088 6.312 -0.263 1.00 44.21 C ATOM 20 C CYS A 3 2.118 7.342 -0.837 1.00 4.42 C ATOM 21 O CYS A 3 2.145 7.637 -2.032 1.00 64.44 O ATOM 22 CB CYS A 3 4.406 6.989 0.115 1.00 43.41 C ATOM 23 SG CYS A 3 5.223 6.266 1.574 1.00 22.54 S ATOM 0 HA CYS A 3 2.641 5.879 0.631 1.00 44.21 H new ATOM 0 HB2 CYS A 3 5.087 6.933 -0.734 1.00 43.41 H new ATOM 0 HB3 CYS A 3 4.218 8.046 0.304 1.00 43.41 H new ATOM 28 N CYS A 4 1.265 7.885 0.023 1.00 45.42 N ATOM 29 CA CYS A 4 0.287 8.882 -0.395 1.00 72.31 C ATOM 30 C CYS A 4 0.201 10.019 0.618 1.00 52.41 C ATOM 31 O CYS A 4 0.118 11.189 0.247 1.00 52.24 O ATOM 32 CB CYS A 4 -1.089 8.235 -0.571 1.00 5.11 C ATOM 33 SG CYS A 4 -1.133 6.909 -1.818 1.00 11.23 S ATOM 0 H CYS A 4 1.231 7.651 1.015 1.00 45.42 H new ATOM 0 HA CYS A 4 0.612 9.295 -1.350 1.00 72.31 H new ATOM 0 HB2 CYS A 4 -1.413 7.829 0.387 1.00 5.11 H new ATOM 0 HB3 CYS A 4 -1.808 9.005 -0.850 1.00 5.11 H new ATOM 38 N ASN A 5 0.223 9.665 1.899 1.00 53.30 N ATOM 39 CA ASN A 5 0.147 10.656 2.966 1.00 41.42 C ATOM 40 C ASN A 5 1.445 11.453 3.062 1.00 41.32 C ATOM 41 O ASN A 5 2.511 11.003 2.640 1.00 32.22 O ATOM 42 CB ASN A 5 -0.145 9.974 4.305 1.00 24.43 C ATOM 43 CG ASN A 5 0.716 8.746 4.527 1.00 73.30 C ATOM 44 OD1 ASN A 5 1.942 8.840 4.607 1.00 73.23 O ATOM 45 ND2 ASN A 5 0.078 7.586 4.630 1.00 13.55 N ATOM 0 H ASN A 5 0.293 8.700 2.223 1.00 53.30 H new ATOM 0 HA ASN A 5 -0.665 11.344 2.731 1.00 41.42 H new ATOM 0 HB2 ASN A 5 0.023 10.683 5.115 1.00 24.43 H new ATOM 0 HB3 ASN A 5 -1.196 9.689 4.343 1.00 24.43 H new ATOM 0 HD21 ASN A 5 0.605 6.726 4.782 1.00 13.55 H new ATOM 0 HD22 ASN A 5 -0.939 7.555 4.558 1.00 13.55 H new ATOM 52 N PRO A 6 1.355 12.665 3.630 1.00 63.24 N ATOM 53 CA PRO A 6 2.512 13.549 3.796 1.00 22.20 C ATOM 54 C PRO A 6 3.497 13.026 4.837 1.00 51.21 C ATOM 55 O PRO A 6 4.708 13.192 4.697 1.00 71.21 O ATOM 56 CB PRO A 6 1.889 14.866 4.265 1.00 50.30 C ATOM 57 CG PRO A 6 0.607 14.468 4.912 1.00 23.33 C ATOM 58 CD PRO A 6 0.117 13.265 4.156 1.00 53.11 C ATOM 0 HA PRO A 6 3.091 13.639 2.877 1.00 22.20 H new ATOM 0 HB2 PRO A 6 2.542 15.386 4.966 1.00 50.30 H new ATOM 0 HB3 PRO A 6 1.717 15.543 3.428 1.00 50.30 H new ATOM 0 HG2 PRO A 6 0.758 14.232 5.965 1.00 23.33 H new ATOM 0 HG3 PRO A 6 -0.120 15.279 4.869 1.00 23.33 H new ATOM 0 HD2 PRO A 6 -0.420 12.574 4.805 1.00 53.11 H new ATOM 0 HD3 PRO A 6 -0.566 13.545 3.354 1.00 53.11 H new ATOM 66 N ALA A 7 2.970 12.393 5.879 1.00 72.43 N ATOM 67 CA ALA A 7 3.803 11.843 6.941 1.00 32.24 C ATOM 68 C ALA A 7 4.915 10.971 6.371 1.00 71.15 C ATOM 69 O ALA A 7 6.028 10.942 6.898 1.00 70.45 O ATOM 70 CB ALA A 7 2.953 11.046 7.919 1.00 22.10 C ATOM 0 H ALA A 7 1.969 12.248 6.011 1.00 72.43 H new ATOM 0 HA ALA A 7 4.266 12.674 7.473 1.00 32.24 H new ATOM 0 HB1 ALA A 7 3.588 10.641 8.707 1.00 22.10 H new ATOM 0 HB2 ALA A 7 2.198 11.697 8.360 1.00 22.10 H new ATOM 0 HB3 ALA A 7 2.463 10.228 7.392 1.00 22.10 H new ATOM 76 N CYS A 8 4.609 10.262 5.289 1.00 61.15 N ATOM 77 CA CYS A 8 5.583 9.387 4.646 1.00 74.04 C ATOM 78 C CYS A 8 6.862 10.150 4.313 1.00 74.24 C ATOM 79 O CYS A 8 7.967 9.644 4.505 1.00 71.41 O ATOM 80 CB CYS A 8 4.990 8.779 3.374 1.00 21.33 C ATOM 81 SG CYS A 8 6.183 7.821 2.383 1.00 12.45 S ATOM 0 H CYS A 8 3.694 10.276 4.839 1.00 61.15 H new ATOM 0 HA CYS A 8 5.831 8.585 5.341 1.00 74.04 H new ATOM 0 HB2 CYS A 8 4.157 8.131 3.648 1.00 21.33 H new ATOM 0 HB3 CYS A 8 4.581 9.580 2.757 1.00 21.33 H new ATOM 86 N GLY A 9 6.703 11.370 3.811 1.00 24.22 N ATOM 87 CA GLY A 9 7.852 12.183 3.458 1.00 23.44 C ATOM 88 C GLY A 9 7.461 13.464 2.748 1.00 15.53 C ATOM 89 O GLY A 9 6.301 13.879 2.764 1.00 0.00 O ATOM 0 H GLY A 9 5.799 11.810 3.642 1.00 24.22 H new ATOM 0 HA2 GLY A 9 8.411 12.428 4.361 1.00 23.44 H new ATOM 0 HA3 GLY A 9 8.519 11.605 2.818 1.00 23.44 H new ATOM 93 N PRO A 10 8.444 14.115 2.109 1.00 44.03 N ATOM 94 CA PRO A 10 8.220 15.367 1.379 1.00 2.51 C ATOM 95 C PRO A 10 7.399 15.160 0.110 1.00 23.34 C ATOM 96 O PRO A 10 6.636 16.034 -0.295 1.00 30.02 O ATOM 97 CB PRO A 10 9.636 15.831 1.028 1.00 42.53 C ATOM 98 CG PRO A 10 10.450 14.582 1.007 1.00 73.03 C ATOM 99 CD PRO A 10 9.848 13.679 2.047 1.00 22.30 C ATOM 0 HA PRO A 10 7.654 16.087 1.970 1.00 2.51 H new ATOM 0 HB2 PRO A 10 9.659 16.335 0.062 1.00 42.53 H new ATOM 0 HB3 PRO A 10 10.015 16.538 1.766 1.00 42.53 H new ATOM 0 HG2 PRO A 10 10.424 14.115 0.022 1.00 73.03 H new ATOM 0 HG3 PRO A 10 11.495 14.794 1.232 1.00 73.03 H new ATOM 0 HD2 PRO A 10 9.930 12.630 1.764 1.00 22.30 H new ATOM 0 HD3 PRO A 10 10.345 13.789 3.011 1.00 22.30 H new ATOM 107 N ASN A 11 7.561 13.995 -0.511 1.00 24.10 N ATOM 108 CA ASN A 11 6.834 13.674 -1.734 1.00 45.05 C ATOM 109 C ASN A 11 6.360 12.224 -1.719 1.00 25.03 C ATOM 110 O ASN A 11 7.107 11.319 -1.345 1.00 4.34 O ATOM 111 CB ASN A 11 7.719 13.921 -2.958 1.00 51.30 C ATOM 112 CG ASN A 11 7.107 13.375 -4.232 1.00 1.50 C ATOM 113 OD1 ASN A 11 5.819 13.632 -4.428 1.00 5.32 O flip ATOM 114 ND2 ASN A 11 7.784 12.730 -5.033 1.00 44.10 N flip ATOM 0 H ASN A 11 8.189 13.259 -0.187 1.00 24.10 H new ATOM 0 HA ASN A 11 5.960 14.323 -1.789 1.00 45.05 H new ATOM 0 HB2 ASN A 11 7.889 14.992 -3.070 1.00 51.30 H new ATOM 0 HB3 ASN A 11 8.693 13.458 -2.798 1.00 51.30 H new ATOM 0 HD21 ASN A 11 8.771 12.556 -4.843 1.00 44.10 H new ATOM 0 HD22 ASN A 11 7.358 12.370 -5.887 1.00 44.10 H new ATOM 121 N TYR A 12 5.115 12.011 -2.130 1.00 54.12 N ATOM 122 CA TYR A 12 4.539 10.672 -2.162 1.00 50.23 C ATOM 123 C TYR A 12 4.118 10.295 -3.579 1.00 73.04 C ATOM 124 O TYR A 12 4.235 9.140 -3.988 1.00 21.33 O ATOM 125 CB TYR A 12 3.337 10.588 -1.221 1.00 31.11 C ATOM 126 CG TYR A 12 2.607 11.901 -1.051 1.00 32.55 C ATOM 127 CD1 TYR A 12 2.737 12.644 0.116 1.00 73.44 C ATOM 128 CD2 TYR A 12 1.788 12.399 -2.056 1.00 4.51 C ATOM 129 CE1 TYR A 12 2.072 13.844 0.276 1.00 21.11 C ATOM 130 CE2 TYR A 12 1.120 13.598 -1.905 1.00 20.33 C ATOM 131 CZ TYR A 12 1.265 14.318 -0.738 1.00 21.22 C ATOM 132 OH TYR A 12 0.601 15.512 -0.583 1.00 64.34 O ATOM 0 H TYR A 12 4.485 12.749 -2.446 1.00 54.12 H new ATOM 0 HA TYR A 12 5.301 9.968 -1.829 1.00 50.23 H new ATOM 0 HB2 TYR A 12 2.640 9.841 -1.602 1.00 31.11 H new ATOM 0 HB3 TYR A 12 3.674 10.241 -0.244 1.00 31.11 H new ATOM 0 HD1 TYR A 12 3.369 12.277 0.911 1.00 73.44 H new ATOM 0 HD2 TYR A 12 1.672 11.839 -2.972 1.00 4.51 H new ATOM 0 HE1 TYR A 12 2.183 14.408 1.190 1.00 21.11 H new ATOM 0 HE2 TYR A 12 0.487 13.970 -2.697 1.00 20.33 H new ATOM 0 HH TYR A 12 0.077 15.702 -1.389 1.00 64.34 H new ATOM 142 N GLY A 13 3.626 11.279 -4.326 1.00 12.13 N ATOM 143 CA GLY A 13 3.194 11.032 -5.688 1.00 53.20 C ATOM 144 C GLY A 13 2.237 9.861 -5.790 1.00 31.21 C ATOM 145 O GLY A 13 2.448 8.943 -6.583 1.00 73.11 O ATOM 0 H GLY A 13 3.519 12.243 -4.011 1.00 12.13 H new ATOM 0 HA2 GLY A 13 2.711 11.927 -6.081 1.00 53.20 H new ATOM 0 HA3 GLY A 13 4.066 10.840 -6.313 1.00 53.20 H new ATOM 149 N CYS A 14 1.180 9.892 -4.985 1.00 53.11 N ATOM 150 CA CYS A 14 0.187 8.825 -4.986 1.00 43.41 C ATOM 151 C CYS A 14 -0.444 8.670 -6.366 1.00 34.45 C ATOM 152 O CYS A 14 -1.110 9.578 -6.862 1.00 72.32 O ATOM 153 CB CYS A 14 -0.898 9.110 -3.945 1.00 54.11 C ATOM 154 SG CYS A 14 -1.905 7.656 -3.505 1.00 10.54 S ATOM 0 H CYS A 14 0.989 10.645 -4.324 1.00 53.11 H new ATOM 0 HA CYS A 14 0.691 7.893 -4.730 1.00 43.41 H new ATOM 0 HB2 CYS A 14 -0.427 9.500 -3.042 1.00 54.11 H new ATOM 0 HB3 CYS A 14 -1.555 9.892 -4.325 1.00 54.11 H new ATOM 159 N GLY A 15 -0.231 7.510 -6.982 1.00 12.15 N ATOM 160 CA GLY A 15 -0.785 7.257 -8.299 1.00 44.01 C ATOM 161 C GLY A 15 -1.997 6.348 -8.252 1.00 44.13 C ATOM 162 O GLY A 15 -2.148 5.547 -7.329 1.00 32.54 O ATOM 0 H GLY A 15 0.315 6.742 -6.592 1.00 12.15 H new ATOM 0 HA2 GLY A 15 -1.063 8.204 -8.761 1.00 44.01 H new ATOM 0 HA3 GLY A 15 -0.020 6.806 -8.931 1.00 44.01 H new ATOM 166 N THR A 16 -2.866 6.470 -9.251 1.00 64.31 N ATOM 167 CA THR A 16 -4.072 5.654 -9.320 1.00 34.22 C ATOM 168 C THR A 16 -3.733 4.192 -9.586 1.00 22.24 C ATOM 169 O THR A 16 -4.366 3.289 -9.040 1.00 71.55 O ATOM 170 CB THR A 16 -5.028 6.156 -10.419 1.00 10.45 C ATOM 171 OG1 THR A 16 -5.374 7.525 -10.180 1.00 45.22 O ATOM 172 CG2 THR A 16 -6.291 5.309 -10.466 1.00 64.54 C ATOM 0 H THR A 16 -2.757 7.127 -10.024 1.00 64.31 H new ATOM 0 HA THR A 16 -4.566 5.739 -8.352 1.00 34.22 H new ATOM 0 HB THR A 16 -4.518 6.073 -11.379 1.00 10.45 H new ATOM 0 HG1 THR A 16 -5.980 7.837 -10.884 1.00 45.22 H new ATOM 0 HG21 THR A 16 -6.951 5.682 -11.249 1.00 64.54 H new ATOM 0 HG22 THR A 16 -6.027 4.273 -10.678 1.00 64.54 H new ATOM 0 HG23 THR A 16 -6.802 5.364 -9.505 1.00 64.54 H new ATOM 180 N SER A 17 -2.729 3.966 -10.427 1.00 34.15 N ATOM 181 CA SER A 17 -2.307 2.613 -10.768 1.00 12.03 C ATOM 182 C SER A 17 -1.355 2.059 -9.713 1.00 31.13 C ATOM 183 O SER A 17 -1.387 0.870 -9.393 1.00 33.03 O ATOM 184 CB SER A 17 -1.632 2.596 -12.141 1.00 33.33 C ATOM 185 OG SER A 17 -2.257 3.508 -13.028 1.00 13.43 O ATOM 0 H SER A 17 -2.193 4.703 -10.885 1.00 34.15 H new ATOM 0 HA SER A 17 -3.194 1.980 -10.800 1.00 12.03 H new ATOM 0 HB2 SER A 17 -0.578 2.852 -12.035 1.00 33.33 H new ATOM 0 HB3 SER A 17 -1.675 1.590 -12.559 1.00 33.33 H new ATOM 0 HG SER A 17 -1.806 3.479 -13.898 1.00 13.43 H new