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 1 AFC H : 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 Set 1.1: A 2 ASN : amide:sc= 1.06 K(o=2.4,f=-3.6) USER MOD Set 1.2: A 8 THR OG1 : rot 64:sc= 1.3 USER MOD Single : A 3 DTY OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot -99:sc= 1.51 USER MOD Single : A 7 DSN OG : rot -1:sc= 0.793 USER MOD ----------------------------------------------------------------- HETATM 1 N AFC A 1 1.394 0.613 -1.252 1.00 0.00 N HETATM 2 CA AFC A 1 0.567 1.192 -2.289 1.00 0.00 C HETATM 3 CB AFC A 1 0.566 2.731 -2.174 1.00 0.00 C HETATM 4 C AFC A 1 -1.092 -0.628 -2.778 1.00 0.00 C HETATM 5 O AFC A 1 -1.544 -0.838 -3.902 1.00 0.00 O HETATM 6 CD AFC A 1 0.383 3.452 -3.523 1.00 0.00 C HETATM 7 CE AFC A 1 1.703 3.846 -4.215 1.00 0.00 C HETATM 8 CF AFC A 1 2.266 2.790 -5.184 1.00 0.00 C HETATM 9 CI AFC A 1 1.505 2.693 -6.519 1.00 0.00 C HETATM 10 CJ AFC A 1 2.307 3.207 -7.727 1.00 0.00 C HETATM 11 CK AFC A 1 3.216 2.138 -8.352 1.00 0.00 C HETATM 12 CL AFC A 1 4.053 2.674 -9.526 1.00 0.00 C HETATM 13 CM AFC A 1 4.709 1.560 -10.375 1.00 0.00 C HETATM 14 CN2 AFC A 1 5.638 0.650 -9.548 1.00 0.00 C HETATM 15 CN1 AFC A 1 5.436 2.265 -11.542 1.00 0.00 C HETATM 16 CO1 AFC A 1 5.901 1.302 -12.640 1.00 0.00 C HETATM 17 CG AFC A 1 -0.929 0.769 -2.266 1.00 0.00 C HETATM 0 HO13 AFC A 1 6.592 0.574 -12.216 1.00 0.00 H new HETATM 0 HO12 AFC A 1 5.038 0.783 -13.058 1.00 0.00 H new HETATM 0 HO11 AFC A 1 6.403 1.864 -13.428 1.00 0.00 H new HETATM 0 HN23 AFC A 1 6.436 1.248 -9.109 1.00 0.00 H new HETATM 0 HN22 AFC A 1 5.065 0.170 -8.754 1.00 0.00 H new HETATM 0 HN21 AFC A 1 6.070 -0.113 -10.195 1.00 0.00 H new HETATM 0 HN12 AFC A 1 4.770 3.008 -11.979 1.00 0.00 H new HETATM 0 HN11 AFC A 1 6.300 2.802 -11.151 1.00 0.00 H new HETATM 0 HM AFC A 1 3.952 0.877 -10.760 1.00 0.00 H new HETATM 0 HL2 AFC A 1 3.416 3.282 -10.168 1.00 0.00 H new HETATM 0 HL1 AFC A 1 4.832 3.330 -9.137 1.00 0.00 H new HETATM 0 HK2 AFC A 1 3.884 1.744 -7.586 1.00 0.00 H new HETATM 0 HK1 AFC A 1 2.604 1.306 -8.699 1.00 0.00 H new HETATM 0 HJ2 AFC A 1 1.614 3.573 -8.485 1.00 0.00 H new HETATM 0 HJ1 AFC A 1 2.916 4.055 -7.415 1.00 0.00 H new HETATM 0 HI2 AFC A 1 1.227 1.654 -6.694 1.00 0.00 H new HETATM 0 HI1 AFC A 1 0.578 3.262 -6.441 1.00 0.00 H new HETATM 0 HG2 AFC A 1 -1.315 0.836 -1.249 1.00 0.00 H new HETATM 0 HG1 AFC A 1 -1.516 1.456 -2.876 1.00 0.00 H new HETATM 0 HF2 AFC A 1 3.311 3.022 -5.390 1.00 0.00 H new HETATM 0 HF1 AFC A 1 2.246 1.816 -4.695 1.00 0.00 H new HETATM 0 HE2 AFC A 1 1.546 4.775 -4.764 1.00 0.00 H new HETATM 0 HE1 AFC A 1 2.451 4.051 -3.449 1.00 0.00 H new HETATM 0 HD2 AFC A 1 -0.186 2.807 -4.192 1.00 0.00 H new HETATM 0 HD1 AFC A 1 -0.213 4.351 -3.364 1.00 0.00 H new HETATM 0 HB3 AFC A 1 -0.233 3.036 -1.498 1.00 0.00 H new HETATM 0 HB2 AFC A 1 1.505 3.054 -1.724 1.00 0.00 H new HETATM 0 HA AFC A 1 1.015 0.820 -3.211 1.00 0.00 H new ATOM 47 N ASN A 2 -0.646 -1.615 -1.986 1.00 0.00 N ATOM 48 CA ASN A 2 -0.616 -3.002 -2.313 1.00 0.00 C ATOM 49 C ASN A 2 0.062 -3.455 -1.064 1.00 0.00 C ATOM 50 O ASN A 2 0.205 -2.657 -0.135 1.00 0.00 O ATOM 51 CB ASN A 2 0.187 -3.409 -3.592 1.00 0.00 C ATOM 52 CG ASN A 2 1.565 -2.738 -3.658 1.00 0.00 C ATOM 53 OD1 ASN A 2 2.480 -3.127 -2.923 1.00 0.00 O ATOM 54 ND2 ASN A 2 1.701 -1.690 -4.518 1.00 0.00 N ATOM 0 H ASN A 2 -0.281 -1.429 -1.052 1.00 0.00 H new ATOM 0 HA ASN A 2 -1.589 -3.422 -2.569 1.00 0.00 H new ATOM 0 HB2 ASN A 2 0.312 -4.492 -3.609 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -0.387 -3.140 -4.479 1.00 0.00 H new ATOM 0 HD21 ASN A 2 2.588 -1.189 -4.575 1.00 0.00 H new ATOM 0 HD22 ASN A 2 0.916 -1.406 -5.105 1.00 0.00 H new HETATM 61 N DTY A 3 0.498 -4.726 -1.024 1.00 0.00 N HETATM 62 CA DTY A 3 1.296 -5.310 0.035 1.00 0.00 C HETATM 63 C DTY A 3 0.503 -5.378 1.302 1.00 0.00 C HETATM 64 O DTY A 3 1.026 -5.180 2.395 1.00 0.00 O HETATM 65 CB DTY A 3 1.783 -6.741 -0.303 1.00 0.00 C HETATM 66 CG DTY A 3 2.503 -6.723 -1.625 1.00 0.00 C HETATM 67 CD1 DTY A 3 1.931 -7.322 -2.763 1.00 0.00 C HETATM 68 CD2 DTY A 3 3.731 -6.054 -1.755 1.00 0.00 C HETATM 69 CE1 DTY A 3 2.568 -7.238 -4.006 1.00 0.00 C HETATM 70 CE2 DTY A 3 4.369 -5.963 -2.998 1.00 0.00 C HETATM 71 CZ DTY A 3 3.785 -6.553 -4.128 1.00 0.00 C HETATM 72 OH DTY A 3 4.404 -6.461 -5.394 1.00 0.00 O HETATM 0 HH DTY A 3 5.239 -5.954 -5.314 1.00 0.00 H new HETATM 0 HE2 DTY A 3 5.318 -5.434 -3.087 1.00 0.00 H new HETATM 0 HE1 DTY A 3 2.117 -7.706 -4.881 1.00 0.00 H new HETATM 0 HD2 DTY A 3 4.193 -5.600 -0.878 1.00 0.00 H new HETATM 0 HD1 DTY A 3 0.985 -7.855 -2.675 1.00 0.00 H new HETATM 0 HB3 DTY A 3 2.447 -7.106 0.481 1.00 0.00 H new HETATM 0 HB2 DTY A 3 0.935 -7.425 -0.347 1.00 0.00 H new HETATM 0 HA DTY A 3 2.168 -4.666 0.151 1.00 0.00 H new HETATM 82 N DSG A 4 -0.814 -5.608 1.153 1.00 0.00 N HETATM 83 CA DSG A 4 -1.781 -5.296 2.151 1.00 0.00 C HETATM 84 C DSG A 4 -2.598 -4.453 1.239 1.00 0.00 C HETATM 85 O DSG A 4 -3.033 -4.933 0.194 1.00 0.00 O HETATM 86 CB DSG A 4 -2.614 -6.503 2.669 1.00 0.00 C HETATM 87 CG DSG A 4 -3.680 -6.064 3.690 1.00 0.00 C HETATM 88 OD1 DSG A 4 -4.488 -5.162 3.430 1.00 0.00 O HETATM 89 ND2 DSG A 4 -3.703 -6.736 4.879 1.00 0.00 N HETATM 0 HD22 DSG A 4 -4.388 -6.487 5.592 1.00 0.00 H new HETATM 0 HD21 DSG A 4 -3.035 -7.487 5.054 1.00 0.00 H new HETATM 0 HB3 DSG A 4 -3.098 -6.999 1.828 1.00 0.00 H new HETATM 0 HB2 DSG A 4 -1.949 -7.234 3.129 1.00 0.00 H new HETATM 0 HA DSG A 4 -1.394 -4.889 3.085 1.00 0.00 H new ATOM 96 N SER A 5 -2.749 -3.176 1.579 1.00 0.00 N ATOM 97 CA SER A 5 -3.668 -2.295 0.920 1.00 0.00 C ATOM 98 C SER A 5 -3.091 -0.970 1.274 1.00 0.00 C ATOM 99 O SER A 5 -2.500 -0.282 0.449 1.00 0.00 O ATOM 100 CB SER A 5 -5.114 -2.478 1.457 1.00 0.00 C ATOM 101 OG SER A 5 -5.134 -2.699 2.870 1.00 0.00 O ATOM 0 H SER A 5 -2.223 -2.732 2.332 1.00 0.00 H new ATOM 0 HA SER A 5 -3.769 -2.458 -0.153 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.704 -1.593 1.220 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.585 -3.321 0.951 1.00 0.00 H new ATOM 0 HG SER A 5 -5.225 -3.658 3.050 1.00 0.00 H new ATOM 107 N GLU A 6 -3.146 -0.653 2.581 1.00 0.00 N ATOM 108 CA GLU A 6 -2.192 0.229 3.194 1.00 0.00 C ATOM 109 C GLU A 6 -1.019 -0.686 3.404 1.00 0.00 C ATOM 110 O GLU A 6 -1.167 -1.830 3.838 1.00 0.00 O ATOM 111 CB GLU A 6 -2.663 0.883 4.515 1.00 0.00 C ATOM 112 CG GLU A 6 -3.368 -0.066 5.503 1.00 0.00 C ATOM 113 CD GLU A 6 -3.773 0.720 6.750 1.00 0.00 C ATOM 114 OE1 GLU A 6 -2.858 1.221 7.458 1.00 0.00 O ATOM 115 OE2 GLU A 6 -5.001 0.831 7.010 1.00 0.00 O ATOM 0 H GLU A 6 -3.856 -1.009 3.220 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.987 1.103 2.575 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.798 1.322 5.013 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.342 1.701 4.275 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.247 -0.509 5.036 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -2.704 -0.886 5.775 1.00 0.00 H new HETATM 123 N DSN A 7 0.175 -0.264 2.982 1.00 0.00 N HETATM 124 CA DSN A 7 1.219 -1.188 2.693 1.00 0.00 C HETATM 125 C DSN A 7 1.888 -0.385 1.638 1.00 0.00 C HETATM 126 O DSN A 7 1.708 0.835 1.611 1.00 0.00 O HETATM 127 CB DSN A 7 2.142 -1.475 3.890 1.00 0.00 C HETATM 128 OG DSN A 7 1.374 -2.080 4.925 1.00 0.00 O HETATM 0 HG DSN A 7 0.439 -2.152 4.639 1.00 0.00 H new HETATM 0 HB3 DSN A 7 2.956 -2.134 3.589 1.00 0.00 H new HETATM 0 HB2 DSN A 7 2.596 -0.551 4.247 1.00 0.00 H new HETATM 0 HA DSN A 7 0.901 -2.195 2.422 1.00 0.00 H new HETATM 0 H DSN A 7 0.121 0.620 2.475 1.00 0.00 H new ATOM 134 N THR A 8 2.594 -1.039 0.705 1.00 0.00 N ATOM 135 CA THR A 8 3.403 -0.476 -0.335 1.00 0.00 C ATOM 136 C THR A 8 2.595 0.045 -1.508 1.00 0.00 C ATOM 137 O THR A 8 3.052 -0.005 -2.648 1.00 0.00 O ATOM 138 CB THR A 8 4.365 -1.573 -0.769 1.00 0.00 C ATOM 139 OG1 THR A 8 3.714 -2.845 -0.703 1.00 0.00 O ATOM 140 CG2 THR A 8 5.545 -1.591 0.224 1.00 0.00 C ATOM 0 H THR A 8 2.601 -2.059 0.674 1.00 0.00 H new ATOM 0 HA THR A 8 3.932 0.399 0.043 1.00 0.00 H new ATOM 0 HB THR A 8 4.702 -1.385 -1.788 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.976 -2.869 -1.347 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.251 -2.370 -0.064 1.00 0.00 H new ATOM 0 HG22 THR A 8 6.047 -0.623 0.211 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.172 -1.793 1.228 1.00 0.00 H new TER 148 THR A 8