USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 63 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 4 ASN : amide:sc= -0.485 X(o=-0.49,f=-0.54) USER MOD Single : A 7 CYS SG : rot 180:sc= -4.42! USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 13 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 42 N ASN A 4 -3.638 -0.216 1.046 1.00 0.00 N ATOM 43 CA ASN A 4 -4.228 -1.532 0.872 1.00 0.00 C ATOM 44 C ASN A 4 -3.219 -2.600 1.300 1.00 0.00 C ATOM 45 O ASN A 4 -2.010 -2.394 1.192 1.00 0.00 O ATOM 46 CB ASN A 4 -4.590 -1.786 -0.594 1.00 0.00 C ATOM 47 CG ASN A 4 -6.076 -2.118 -0.742 1.00 0.00 C ATOM 48 OD1 ASN A 4 -6.947 -1.411 -0.266 1.00 0.00 O ATOM 49 ND2 ASN A 4 -6.314 -3.233 -1.429 1.00 0.00 N ATOM 0 HA ASN A 4 -5.131 -1.578 1.480 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.349 -0.905 -1.190 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -3.989 -2.608 -0.983 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -7.274 -3.542 -1.584 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -5.537 -3.779 -1.801 1.00 0.00 H new ATOM 56 N PRO A 5 -3.765 -3.744 1.789 1.00 0.00 N ATOM 57 CA PRO A 5 -2.926 -4.844 2.235 1.00 0.00 C ATOM 58 C PRO A 5 -2.331 -5.597 1.044 1.00 0.00 C ATOM 59 O PRO A 5 -1.225 -6.129 1.131 1.00 0.00 O ATOM 60 CB PRO A 5 -3.835 -5.710 3.092 1.00 0.00 C ATOM 61 CG PRO A 5 -5.256 -5.322 2.718 1.00 0.00 C ATOM 62 CD PRO A 5 -5.192 -4.022 1.932 1.00 0.00 C ATOM 0 HA PRO A 5 -2.062 -4.508 2.808 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.657 -6.769 2.903 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.650 -5.540 4.153 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.722 -6.106 2.121 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.866 -5.198 3.613 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.675 -4.123 0.960 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.702 -3.215 2.459 1.00 0.00 H new ATOM 70 N ALA A 6 -3.090 -5.617 -0.042 1.00 0.00 N ATOM 71 CA ALA A 6 -2.650 -6.296 -1.249 1.00 0.00 C ATOM 72 C ALA A 6 -1.459 -5.545 -1.847 1.00 0.00 C ATOM 73 O ALA A 6 -0.813 -6.035 -2.772 1.00 0.00 O ATOM 74 CB ALA A 6 -3.821 -6.404 -2.229 1.00 0.00 C ATOM 0 H ALA A 6 -4.006 -5.174 -0.111 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.320 -7.309 -1.020 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.492 -6.913 -3.135 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.630 -6.970 -1.768 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.176 -5.405 -2.483 1.00 0.00 H new ATOM 80 N CYS A 7 -1.203 -4.369 -1.293 1.00 0.00 N ATOM 81 CA CYS A 7 -0.101 -3.545 -1.759 1.00 0.00 C ATOM 82 C CYS A 7 1.205 -4.157 -1.247 1.00 0.00 C ATOM 83 O CYS A 7 2.248 -4.028 -1.886 1.00 0.00 O ATOM 84 CB CYS A 7 -0.259 -2.088 -1.323 1.00 0.00 C ATOM 85 SG CYS A 7 -1.867 -1.327 -1.753 1.00 0.00 S ATOM 0 H CYS A 7 -1.741 -3.967 -0.525 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.091 -3.529 -2.849 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.123 -2.030 -0.243 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.538 -1.499 -1.777 1.00 0.00 H new ATOM 0 HG CYS A 7 -1.890 -0.096 -1.335 1.00 0.00 H new ATOM 90 N GLY A 8 1.105 -4.809 -0.098 1.00 0.00 N ATOM 91 CA GLY A 8 2.265 -5.440 0.508 1.00 0.00 C ATOM 92 C GLY A 8 3.431 -4.456 0.614 1.00 0.00 C ATOM 93 O GLY A 8 3.414 -3.555 1.449 1.00 0.00 O ATOM 0 H GLY A 8 0.238 -4.914 0.429 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.005 -5.810 1.500 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.566 -6.303 -0.086 1.00 0.00 H new ATOM 97 N PRO A 9 4.444 -4.670 -0.269 1.00 0.00 N ATOM 98 CA PRO A 9 5.617 -3.812 -0.283 1.00 0.00 C ATOM 99 C PRO A 9 5.299 -2.458 -0.921 1.00 0.00 C ATOM 100 O PRO A 9 6.191 -1.630 -1.106 1.00 0.00 O ATOM 101 CB PRO A 9 6.670 -4.597 -1.049 1.00 0.00 C ATOM 102 CG PRO A 9 5.911 -5.657 -1.832 1.00 0.00 C ATOM 103 CD PRO A 9 4.499 -5.728 -1.273 1.00 0.00 C ATOM 0 HA PRO A 9 5.971 -3.568 0.719 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.233 -3.946 -1.718 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.389 -5.054 -0.369 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.889 -5.406 -2.892 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.406 -6.624 -1.743 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.755 -5.571 -2.054 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.297 -6.704 -0.831 1.00 0.00 H new ATOM 111 N LYS A 10 4.027 -2.275 -1.240 1.00 0.00 N ATOM 112 CA LYS A 10 3.580 -1.035 -1.854 1.00 0.00 C ATOM 113 C LYS A 10 2.651 -0.298 -0.886 1.00 0.00 C ATOM 114 O LYS A 10 2.201 0.809 -1.176 1.00 0.00 O ATOM 115 CB LYS A 10 2.951 -1.310 -3.221 1.00 0.00 C ATOM 116 CG LYS A 10 2.701 -0.007 -3.982 1.00 0.00 C ATOM 117 CD LYS A 10 1.321 -0.015 -4.643 1.00 0.00 C ATOM 118 CE LYS A 10 1.378 -0.674 -6.022 1.00 0.00 C ATOM 119 NZ LYS A 10 0.403 -1.784 -6.107 1.00 0.00 N ATOM 0 H LYS A 10 3.291 -2.964 -1.085 1.00 0.00 H new ATOM 0 HA LYS A 10 4.428 -0.378 -2.046 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.608 -1.956 -3.804 1.00 0.00 H new ATOM 0 HB3 LYS A 10 2.011 -1.846 -3.091 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.776 0.838 -3.298 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.471 0.129 -4.741 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.613 -0.550 -4.009 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.954 1.007 -4.739 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.164 0.065 -6.794 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.384 -1.050 -6.210 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.455 -2.220 -7.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.625 -2.497 -5.383 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.557 -1.416 -5.948 1.00 0.00 H new ATOM 133 N TYR A 11 2.392 -0.942 0.242 1.00 0.00 N ATOM 134 CA TYR A 11 1.526 -0.363 1.253 1.00 0.00 C ATOM 135 C TYR A 11 2.160 0.887 1.868 1.00 0.00 C ATOM 136 O TYR A 11 3.209 0.804 2.507 1.00 0.00 O ATOM 137 CB TYR A 11 1.371 -1.428 2.339 1.00 0.00 C ATOM 138 CG TYR A 11 0.503 -0.992 3.521 1.00 0.00 C ATOM 139 CD1 TYR A 11 -0.708 -0.371 3.294 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.931 -1.221 4.812 1.00 0.00 C ATOM 141 CE1 TYR A 11 -1.526 0.040 4.407 1.00 0.00 C ATOM 142 CE2 TYR A 11 0.113 -0.811 5.925 1.00 0.00 C ATOM 143 CZ TYR A 11 -1.074 -0.200 5.667 1.00 0.00 C ATOM 144 OH TYR A 11 -1.846 0.188 6.717 1.00 0.00 O ATOM 0 H TYR A 11 2.768 -1.861 0.478 1.00 0.00 H new ATOM 0 HA TYR A 11 0.571 -0.070 0.817 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.938 -2.324 1.895 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.359 -1.701 2.709 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.043 -0.193 2.283 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.879 -1.707 4.989 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.476 0.527 4.244 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.435 -0.985 6.941 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.399 -0.048 7.557 1.00 0.00 H new ATOM 154 N SER A 12 1.498 2.014 1.654 1.00 0.00 N ATOM 155 CA SER A 12 1.985 3.279 2.179 1.00 0.00 C ATOM 156 C SER A 12 0.808 4.147 2.627 1.00 0.00 C ATOM 157 O SER A 12 0.469 5.128 1.968 1.00 0.00 O ATOM 158 CB SER A 12 2.826 4.021 1.139 1.00 0.00 C ATOM 159 OG SER A 12 4.047 4.510 1.688 1.00 0.00 O ATOM 0 H SER A 12 0.629 2.078 1.124 1.00 0.00 H new ATOM 0 HA SER A 12 2.622 3.070 3.038 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.045 3.352 0.307 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.251 4.854 0.736 1.00 0.00 H new ATOM 0 HG SER A 12 4.555 4.976 0.992 1.00 0.00 H new ATOM 165 N CYS A 13 0.217 3.754 3.746 1.00 0.00 N ATOM 166 CA CYS A 13 -0.916 4.485 4.290 1.00 0.00 C ATOM 167 C CYS A 13 -0.887 4.351 5.813 1.00 0.00 C ATOM 168 O CYS A 13 -1.037 5.339 6.530 1.00 0.00 O ATOM 169 CB CYS A 13 -2.241 3.997 3.699 1.00 0.00 C ATOM 170 SG CYS A 13 -3.733 4.782 4.408 1.00 0.00 S ATOM 0 H CYS A 13 0.501 2.940 4.291 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.838 5.537 4.017 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.230 4.175 2.624 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.312 2.919 3.843 1.00 0.00 H new ATOM 0 HG CYS A 13 -4.793 4.296 3.834 1.00 0.00 H new