USER MOD reduce.3.24.130724 H: found=0, std=0, add=70, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 74 hydrogens (49 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 NoAdj-H: A 1 AFC H2 : A 1 AFC N : A 8 THR C :(H bumps) USER MOD NoAdj-H: A 3 DTY H2 : A 3 DTY N : A 2 ASN C :(H bumps) USER MOD NoAdj-H: A 3 DTY H : A 3 DTY N : A 2 ASN C :(H bumps) USER MOD NoAdj-H: A 4 DSG H2 : A 4 DSG N : A 3 DTY C :(H bumps) USER MOD NoAdj-H: A 4 DSG H : A 4 DSG N : A 3 DTY C :(H bumps) USER MOD NoAdj-H: A 7 DSN H2 : A 7 DSN N : A 6 GLU C :(H bumps) USER MOD NoAdj-H: A 7 DSN H : A 7 DSN N : A 6 GLU C :(H bumps) USER MOD Set 1.1: A 2 ASN : amide:sc= 0.859 K(o=2.3,f=-4.3!) USER MOD Set 1.2: A 8 THR OG1 : rot 64:sc= 1.4 USER MOD Single : A 3 DTY OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -75:sc= 1.32 USER MOD Single : A 7 DSN OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N AFC A 1 1.182 0.606 -1.030 1.00 0.00 N HETATM 2 CA AFC A 1 -0.011 0.743 -1.825 1.00 0.00 C HETATM 3 CB AFC A 1 -0.591 2.165 -1.633 1.00 0.00 C HETATM 4 C AFC A 1 -1.108 -1.619 -2.042 1.00 0.00 C HETATM 5 O AFC A 1 -2.148 -2.270 -2.124 1.00 0.00 O HETATM 6 CD AFC A 1 -1.069 2.476 -0.200 1.00 0.00 C HETATM 7 CE AFC A 1 -1.120 3.982 0.117 1.00 0.00 C HETATM 8 CF AFC A 1 -2.270 4.745 -0.566 1.00 0.00 C HETATM 9 CI AFC A 1 -3.673 4.340 -0.079 1.00 0.00 C HETATM 10 CJ AFC A 1 -4.524 3.633 -1.148 1.00 0.00 C HETATM 11 CK AFC A 1 -5.467 2.576 -0.553 1.00 0.00 C HETATM 12 CL AFC A 1 -6.579 2.122 -1.514 1.00 0.00 C HETATM 13 CM AFC A 1 -6.185 0.933 -2.425 1.00 0.00 C HETATM 14 CN2 AFC A 1 -7.018 0.888 -3.719 1.00 0.00 C HETATM 15 CN1 AFC A 1 -6.302 -0.367 -1.592 1.00 0.00 C HETATM 16 CO1 AFC A 1 -6.087 -1.640 -2.420 1.00 0.00 C HETATM 17 CG AFC A 1 -1.154 -0.240 -1.434 1.00 0.00 C HETATM 0 HO13 AFC A 1 -6.834 -1.690 -3.212 1.00 0.00 H new HETATM 0 HO12 AFC A 1 -5.091 -1.623 -2.862 1.00 0.00 H new HETATM 0 HO11 AFC A 1 -6.183 -2.514 -1.775 1.00 0.00 H new HETATM 0 HN23 AFC A 1 -8.074 0.786 -3.469 1.00 0.00 H new HETATM 0 HN22 AFC A 1 -6.866 1.809 -4.282 1.00 0.00 H new HETATM 0 HN21 AFC A 1 -6.705 0.037 -4.324 1.00 0.00 H new HETATM 0 HN12 AFC A 1 -5.571 -0.340 -0.784 1.00 0.00 H new HETATM 0 HN11 AFC A 1 -7.288 -0.406 -1.128 1.00 0.00 H new HETATM 0 HM AFC A 1 -5.156 1.053 -2.763 1.00 0.00 H new HETATM 0 HL2 AFC A 1 -7.456 1.843 -0.930 1.00 0.00 H new HETATM 0 HL1 AFC A 1 -6.868 2.965 -2.141 1.00 0.00 H new HETATM 0 HK2 AFC A 1 -4.881 1.707 -0.255 1.00 0.00 H new HETATM 0 HK1 AFC A 1 -5.924 2.978 0.351 1.00 0.00 H new HETATM 0 HJ2 AFC A 1 -5.112 4.375 -1.688 1.00 0.00 H new HETATM 0 HJ1 AFC A 1 -3.865 3.158 -1.875 1.00 0.00 H new HETATM 0 HI2 AFC A 1 -3.571 3.682 0.784 1.00 0.00 H new HETATM 0 HI1 AFC A 1 -4.201 5.231 0.260 1.00 0.00 H new HETATM 0 HG2 AFC A 1 -1.152 -0.348 -0.349 1.00 0.00 H new HETATM 0 HG1 AFC A 1 -2.104 0.219 -1.707 1.00 0.00 H new HETATM 0 HF2 AFC A 1 -2.133 5.813 -0.397 1.00 0.00 H new HETATM 0 HF1 AFC A 1 -2.210 4.582 -1.642 1.00 0.00 H new HETATM 0 HE2 AFC A 1 -1.208 4.109 1.196 1.00 0.00 H new HETATM 0 HE1 AFC A 1 -0.174 4.434 -0.181 1.00 0.00 H new HETATM 0 HD2 AFC A 1 -2.061 2.049 -0.056 1.00 0.00 H new HETATM 0 HD1 AFC A 1 -0.404 1.985 0.511 1.00 0.00 H new HETATM 0 HB3 AFC A 1 0.169 2.894 -1.915 1.00 0.00 H new HETATM 0 HB2 AFC A 1 -1.429 2.297 -2.318 1.00 0.00 H new HETATM 0 HA AFC A 1 0.298 0.531 -2.848 1.00 0.00 H new HETATM 0 H AFC A 1 1.509 1.388 -0.462 1.00 0.00 H new ATOM 47 N ASN A 2 0.072 -2.136 -2.468 1.00 0.00 N ATOM 48 CA ASN A 2 0.136 -3.475 -3.025 1.00 0.00 C ATOM 49 C ASN A 2 0.155 -4.487 -1.907 1.00 0.00 C ATOM 50 O ASN A 2 -0.403 -5.578 -2.027 1.00 0.00 O ATOM 51 CB ASN A 2 1.293 -3.717 -4.050 1.00 0.00 C ATOM 52 CG ASN A 2 2.735 -3.658 -3.513 1.00 0.00 C ATOM 53 OD1 ASN A 2 3.002 -3.317 -2.357 1.00 0.00 O ATOM 54 ND2 ASN A 2 3.710 -4.006 -4.405 1.00 0.00 N ATOM 0 H ASN A 2 0.965 -1.644 -2.431 1.00 0.00 H new ATOM 0 HA ASN A 2 -0.766 -3.598 -3.624 1.00 0.00 H new ATOM 0 HB2 ASN A 2 1.142 -4.696 -4.504 1.00 0.00 H new ATOM 0 HB3 ASN A 2 1.199 -2.978 -4.846 1.00 0.00 H new ATOM 0 HD21 ASN A 2 4.690 -3.988 -4.122 1.00 0.00 H new ATOM 0 HD22 ASN A 2 3.458 -4.283 -5.354 1.00 0.00 H new HETATM 61 N DTY A 3 0.794 -4.105 -0.780 1.00 0.00 N HETATM 62 CA DTY A 3 1.046 -4.882 0.411 1.00 0.00 C HETATM 63 C DTY A 3 -0.179 -4.935 1.260 1.00 0.00 C HETATM 64 O DTY A 3 -0.156 -4.480 2.401 1.00 0.00 O HETATM 65 CB DTY A 3 1.615 -6.315 0.215 1.00 0.00 C HETATM 66 CG DTY A 3 2.932 -6.260 -0.511 1.00 0.00 C HETATM 67 CD1 DTY A 3 3.081 -6.847 -1.780 1.00 0.00 C HETATM 68 CD2 DTY A 3 4.028 -5.596 0.063 1.00 0.00 C HETATM 69 CE1 DTY A 3 4.295 -6.744 -2.473 1.00 0.00 C HETATM 70 CE2 DTY A 3 5.241 -5.486 -0.626 1.00 0.00 C HETATM 71 CZ DTY A 3 5.373 -6.052 -1.902 1.00 0.00 C HETATM 72 OH DTY A 3 6.578 -5.911 -2.625 1.00 0.00 O HETATM 0 HH DTY A 3 7.224 -5.404 -2.089 1.00 0.00 H new HETATM 0 HE2 DTY A 3 6.082 -4.961 -0.172 1.00 0.00 H new HETATM 0 HE1 DTY A 3 4.401 -7.202 -3.456 1.00 0.00 H new HETATM 0 HD2 DTY A 3 3.933 -5.161 1.058 1.00 0.00 H new HETATM 0 HD1 DTY A 3 2.246 -7.386 -2.228 1.00 0.00 H new HETATM 0 HB3 DTY A 3 1.746 -6.797 1.184 1.00 0.00 H new HETATM 0 HB2 DTY A 3 0.906 -6.921 -0.349 1.00 0.00 H new HETATM 0 HA DTY A 3 1.856 -4.342 0.902 1.00 0.00 H new HETATM 82 N DSG A 4 -1.287 -5.489 0.728 1.00 0.00 N HETATM 83 CA DSG A 4 -2.526 -5.545 1.466 1.00 0.00 C HETATM 84 C DSG A 4 -3.419 -4.480 0.909 1.00 0.00 C HETATM 85 O DSG A 4 -4.393 -4.757 0.209 1.00 0.00 O HETATM 86 CB DSG A 4 -3.271 -6.910 1.461 1.00 0.00 C HETATM 87 CG DSG A 4 -4.445 -6.873 2.463 1.00 0.00 C HETATM 88 OD1 DSG A 4 -4.617 -5.904 3.216 1.00 0.00 O HETATM 89 ND2 DSG A 4 -5.272 -7.957 2.462 1.00 0.00 N HETATM 0 HD22 DSG A 4 -6.066 -7.993 3.101 1.00 0.00 H new HETATM 0 HD21 DSG A 4 -5.096 -8.732 1.822 1.00 0.00 H new HETATM 0 HB3 DSG A 4 -3.643 -7.127 0.460 1.00 0.00 H new HETATM 0 HB2 DSG A 4 -2.581 -7.711 1.725 1.00 0.00 H new HETATM 0 HA DSG A 4 -2.269 -5.394 2.515 1.00 0.00 H new ATOM 96 N SER A 5 -3.130 -3.233 1.305 1.00 0.00 N ATOM 97 CA SER A 5 -4.171 -2.256 1.392 1.00 0.00 C ATOM 98 C SER A 5 -3.436 -0.997 1.701 1.00 0.00 C ATOM 99 O SER A 5 -3.436 -0.049 0.921 1.00 0.00 O ATOM 100 CB SER A 5 -5.194 -2.604 2.521 1.00 0.00 C ATOM 101 OG SER A 5 -4.570 -3.257 3.632 1.00 0.00 O ATOM 0 H SER A 5 -2.199 -2.902 1.560 1.00 0.00 H new ATOM 0 HA SER A 5 -4.765 -2.192 0.480 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.679 -1.690 2.864 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.975 -3.247 2.116 1.00 0.00 H new ATOM 0 HG SER A 5 -4.366 -4.185 3.393 1.00 0.00 H new ATOM 107 N GLU A 6 -2.753 -0.989 2.859 1.00 0.00 N ATOM 108 CA GLU A 6 -1.801 0.031 3.214 1.00 0.00 C ATOM 109 C GLU A 6 -0.452 -0.517 2.819 1.00 0.00 C ATOM 110 O GLU A 6 -0.361 -1.367 1.931 1.00 0.00 O ATOM 111 CB GLU A 6 -1.890 0.440 4.707 1.00 0.00 C ATOM 112 CG GLU A 6 -1.809 -0.733 5.701 1.00 0.00 C ATOM 113 CD GLU A 6 -1.916 -0.193 7.128 1.00 0.00 C ATOM 114 OE1 GLU A 6 -2.978 0.400 7.458 1.00 0.00 O ATOM 115 OE2 GLU A 6 -0.937 -0.365 7.903 1.00 0.00 O ATOM 0 H GLU A 6 -2.862 -1.710 3.572 1.00 0.00 H new ATOM 0 HA GLU A 6 -2.004 0.964 2.689 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.084 1.141 4.926 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.828 0.972 4.869 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -2.612 -1.445 5.508 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.869 -1.270 5.572 1.00 0.00 H new HETATM 123 N DSN A 7 0.645 -0.029 3.440 1.00 0.00 N HETATM 124 CA DSN A 7 1.984 -0.416 3.084 1.00 0.00 C HETATM 125 C DSN A 7 2.331 0.237 1.777 1.00 0.00 C HETATM 126 O DSN A 7 2.019 1.407 1.560 1.00 0.00 O HETATM 127 CB DSN A 7 3.032 0.062 4.115 1.00 0.00 C HETATM 128 OG DSN A 7 2.635 -0.314 5.427 1.00 0.00 O HETATM 0 HG DSN A 7 3.306 -0.008 6.072 1.00 0.00 H new HETATM 0 HB3 DSN A 7 4.005 -0.371 3.883 1.00 0.00 H new HETATM 0 HB2 DSN A 7 3.143 1.145 4.057 1.00 0.00 H new HETATM 0 HA DSN A 7 2.007 -1.505 3.037 1.00 0.00 H new ATOM 134 N THR A 8 2.963 -0.505 0.850 1.00 0.00 N ATOM 135 CA THR A 8 3.444 -0.033 -0.418 1.00 0.00 C ATOM 136 C THR A 8 2.307 -0.013 -1.419 1.00 0.00 C ATOM 137 O THR A 8 2.397 -0.532 -2.529 1.00 0.00 O ATOM 138 CB THR A 8 4.569 -0.965 -0.840 1.00 0.00 C ATOM 139 OG1 THR A 8 4.276 -2.299 -0.412 1.00 0.00 O ATOM 140 CG2 THR A 8 5.856 -0.513 -0.120 1.00 0.00 C ATOM 0 H THR A 8 3.151 -1.497 0.993 1.00 0.00 H new ATOM 0 HA THR A 8 3.824 0.987 -0.357 1.00 0.00 H new ATOM 0 HB THR A 8 4.683 -0.938 -1.924 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.472 -2.621 -0.871 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.681 -1.166 -0.405 1.00 0.00 H new ATOM 0 HG22 THR A 8 6.090 0.513 -0.404 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.707 -0.566 0.959 1.00 0.00 H new TER 148 THR A 8