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= -1.36 K(o=-1.4,f=-5.6!) 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 -41:sc= -0.178 USER MOD ----------------------------------------------------------------- ATOM 42 N ASN A 4 -3.687 -0.354 1.140 1.00 0.00 N ATOM 43 CA ASN A 4 -4.277 -1.675 1.003 1.00 0.00 C ATOM 44 C ASN A 4 -3.262 -2.730 1.449 1.00 0.00 C ATOM 45 O ASN A 4 -2.056 -2.522 1.337 1.00 0.00 O ATOM 46 CB ASN A 4 -4.649 -1.963 -0.453 1.00 0.00 C ATOM 47 CG ASN A 4 -6.134 -2.314 -0.579 1.00 0.00 C ATOM 48 OD1 ASN A 4 -6.867 -2.384 0.394 1.00 0.00 O ATOM 49 ND2 ASN A 4 -6.534 -2.528 -1.829 1.00 0.00 N ATOM 0 HA ASN A 4 -5.176 -1.709 1.619 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -4.424 -1.092 -1.069 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -4.043 -2.787 -0.831 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -7.507 -2.767 -2.019 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -5.868 -2.453 -2.598 1.00 0.00 H new ATOM 56 N PRO A 5 -3.804 -3.869 1.958 1.00 0.00 N ATOM 57 CA PRO A 5 -2.960 -4.956 2.422 1.00 0.00 C ATOM 58 C PRO A 5 -2.362 -5.727 1.244 1.00 0.00 C ATOM 59 O PRO A 5 -1.253 -6.251 1.338 1.00 0.00 O ATOM 60 CB PRO A 5 -3.864 -5.812 3.293 1.00 0.00 C ATOM 61 CG PRO A 5 -5.287 -5.436 2.914 1.00 0.00 C ATOM 62 CD PRO A 5 -5.229 -4.150 2.106 1.00 0.00 C ATOM 0 HA PRO A 5 -2.098 -4.606 2.989 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -3.681 -6.873 3.121 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -3.679 -5.624 4.351 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.750 -6.232 2.331 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -5.896 -5.299 3.807 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -5.712 -4.270 1.136 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.742 -3.336 2.619 1.00 0.00 H new ATOM 70 N ALA A 6 -3.123 -5.771 0.160 1.00 0.00 N ATOM 71 CA ALA A 6 -2.681 -6.469 -1.036 1.00 0.00 C ATOM 72 C ALA A 6 -1.495 -5.722 -1.649 1.00 0.00 C ATOM 73 O ALA A 6 -0.846 -6.225 -2.566 1.00 0.00 O ATOM 74 CB ALA A 6 -3.853 -6.603 -2.011 1.00 0.00 C ATOM 0 H ALA A 6 -4.042 -5.335 0.085 1.00 0.00 H new ATOM 0 HA ALA A 6 -2.344 -7.476 -0.790 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.522 -7.126 -2.908 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -4.657 -7.167 -1.538 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.216 -5.612 -2.282 1.00 0.00 H new ATOM 80 N CYS A 7 -1.248 -4.533 -1.119 1.00 0.00 N ATOM 81 CA CYS A 7 -0.153 -3.711 -1.603 1.00 0.00 C ATOM 82 C CYS A 7 1.159 -4.309 -1.088 1.00 0.00 C ATOM 83 O CYS A 7 2.198 -4.183 -1.735 1.00 0.00 O ATOM 84 CB CYS A 7 -0.316 -2.248 -1.187 1.00 0.00 C ATOM 85 SG CYS A 7 -1.930 -1.503 -1.618 1.00 0.00 S ATOM 0 H CYS A 7 -1.788 -4.120 -0.359 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.149 -3.711 -2.693 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.174 -2.173 -0.109 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.475 -1.662 -1.654 1.00 0.00 H new ATOM 0 HG CYS A 7 -1.958 -0.266 -1.218 1.00 0.00 H new ATOM 90 N GLY A 8 1.067 -4.945 0.070 1.00 0.00 N ATOM 91 CA GLY A 8 2.233 -5.562 0.680 1.00 0.00 C ATOM 92 C GLY A 8 3.409 -4.583 0.727 1.00 0.00 C ATOM 93 O GLY A 8 3.419 -3.659 1.537 1.00 0.00 O ATOM 0 H GLY A 8 0.203 -5.047 0.603 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.988 -5.891 1.690 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.517 -6.450 0.115 1.00 0.00 H new ATOM 97 N PRO A 9 4.397 -4.828 -0.176 1.00 0.00 N ATOM 98 CA PRO A 9 5.575 -3.980 -0.244 1.00 0.00 C ATOM 99 C PRO A 9 5.248 -2.642 -0.911 1.00 0.00 C ATOM 100 O PRO A 9 6.140 -1.827 -1.143 1.00 0.00 O ATOM 101 CB PRO A 9 6.602 -4.793 -1.014 1.00 0.00 C ATOM 102 CG PRO A 9 5.816 -5.868 -1.748 1.00 0.00 C ATOM 103 CD PRO A 9 4.420 -5.914 -1.150 1.00 0.00 C ATOM 0 HA PRO A 9 5.958 -3.711 0.741 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.152 -4.165 -1.714 1.00 0.00 H new ATOM 0 HB3 PRO A 9 7.335 -5.236 -0.340 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.768 -5.645 -2.814 1.00 0.00 H new ATOM 0 HG3 PRO A 9 6.307 -6.836 -1.647 1.00 0.00 H new ATOM 0 HD2 PRO A 9 3.657 -5.775 -1.916 1.00 0.00 H new ATOM 0 HD3 PRO A 9 4.224 -6.876 -0.675 1.00 0.00 H new ATOM 111 N LYS A 10 3.969 -2.458 -1.200 1.00 0.00 N ATOM 112 CA LYS A 10 3.515 -1.233 -1.837 1.00 0.00 C ATOM 113 C LYS A 10 2.598 -0.474 -0.876 1.00 0.00 C ATOM 114 O LYS A 10 2.148 0.629 -1.182 1.00 0.00 O ATOM 115 CB LYS A 10 2.869 -1.540 -3.190 1.00 0.00 C ATOM 116 CG LYS A 10 2.732 -0.270 -4.033 1.00 0.00 C ATOM 117 CD LYS A 10 1.480 -0.327 -4.910 1.00 0.00 C ATOM 118 CE LYS A 10 1.764 0.232 -6.306 1.00 0.00 C ATOM 119 NZ LYS A 10 1.824 1.710 -6.271 1.00 0.00 N ATOM 0 H LYS A 10 3.232 -3.136 -1.005 1.00 0.00 H new ATOM 0 HA LYS A 10 4.361 -0.580 -2.054 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.471 -2.274 -3.726 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.886 -1.986 -3.035 1.00 0.00 H new ATOM 0 HG2 LYS A 10 2.683 0.601 -3.380 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.615 -0.149 -4.661 1.00 0.00 H new ATOM 0 HD2 LYS A 10 1.134 -1.358 -4.990 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.677 0.243 -4.442 1.00 0.00 H new ATOM 0 HE2 LYS A 10 2.707 -0.167 -6.679 1.00 0.00 H new ATOM 0 HE3 LYS A 10 0.986 -0.090 -6.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 2.017 2.072 -7.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.914 2.087 -5.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.582 2.011 -5.626 1.00 0.00 H new ATOM 133 N TYR A 11 2.349 -1.095 0.267 1.00 0.00 N ATOM 134 CA TYR A 11 1.494 -0.492 1.276 1.00 0.00 C ATOM 135 C TYR A 11 2.129 0.778 1.846 1.00 0.00 C ATOM 136 O TYR A 11 3.185 0.721 2.473 1.00 0.00 O ATOM 137 CB TYR A 11 1.364 -1.529 2.394 1.00 0.00 C ATOM 138 CG TYR A 11 0.499 -1.070 3.570 1.00 0.00 C ATOM 139 CD1 TYR A 11 -0.730 -0.487 3.337 1.00 0.00 C ATOM 140 CD2 TYR A 11 0.947 -1.241 4.864 1.00 0.00 C ATOM 141 CE1 TYR A 11 -1.544 -0.056 4.444 1.00 0.00 C ATOM 142 CE2 TYR A 11 0.133 -0.810 5.971 1.00 0.00 C ATOM 143 CZ TYR A 11 -1.073 -0.239 5.706 1.00 0.00 C ATOM 144 OH TYR A 11 -1.841 0.168 6.751 1.00 0.00 O ATOM 0 H TYR A 11 2.724 -2.010 0.517 1.00 0.00 H new ATOM 0 HA TYR A 11 0.531 -0.217 0.847 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.940 -2.444 1.980 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.359 -1.777 2.763 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -1.081 -0.354 2.324 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.908 -1.698 5.047 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.507 0.402 4.275 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.472 -0.937 6.988 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.378 -0.027 7.593 1.00 0.00 H new ATOM 154 N SER A 12 1.457 1.895 1.605 1.00 0.00 N ATOM 155 CA SER A 12 1.943 3.178 2.086 1.00 0.00 C ATOM 156 C SER A 12 0.767 4.053 2.524 1.00 0.00 C ATOM 157 O SER A 12 0.395 4.994 1.824 1.00 0.00 O ATOM 158 CB SER A 12 2.767 3.893 1.013 1.00 0.00 C ATOM 159 OG SER A 12 4.093 4.171 1.454 1.00 0.00 O ATOM 0 H SER A 12 0.581 1.938 1.084 1.00 0.00 H new ATOM 0 HA SER A 12 2.592 2.998 2.943 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.806 3.276 0.115 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.273 4.825 0.738 1.00 0.00 H new ATOM 0 HG SER A 12 4.587 4.626 0.740 1.00 0.00 H new ATOM 165 N CYS A 13 0.213 3.711 3.678 1.00 0.00 N ATOM 166 CA CYS A 13 -0.912 4.454 4.217 1.00 0.00 C ATOM 167 C CYS A 13 -0.836 4.402 5.744 1.00 0.00 C ATOM 168 O CYS A 13 -1.729 3.863 6.397 1.00 0.00 O ATOM 169 CB CYS A 13 -2.247 3.916 3.694 1.00 0.00 C ATOM 170 SG CYS A 13 -3.729 4.643 4.483 1.00 0.00 S ATOM 0 H CYS A 13 0.523 2.929 4.255 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.857 5.491 3.887 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.299 4.095 2.620 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -2.269 2.836 3.838 1.00 0.00 H new ATOM 0 HG CYS A 13 -3.529 4.754 5.763 1.00 0.00 H new