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= 0.998 K(o=2.3,f=-2.8!) USER MOD Set 1.2: A 8 THR OG1 : rot 72:sc= 1.28 USER MOD Single : A 3 DTY OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 DSN OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N AFC A 1 1.089 0.727 -0.992 1.00 0.00 N HETATM 2 CA AFC A 1 -0.165 0.791 -1.701 1.00 0.00 C HETATM 3 CB AFC A 1 -0.812 2.181 -1.490 1.00 0.00 C HETATM 4 C AFC A 1 -1.151 -1.623 -1.739 1.00 0.00 C HETATM 5 O AFC A 1 -2.148 -2.343 -1.700 1.00 0.00 O HETATM 6 CD AFC A 1 0.038 3.347 -2.033 1.00 0.00 C HETATM 7 CE AFC A 1 0.170 4.532 -1.059 1.00 0.00 C HETATM 8 CF AFC A 1 1.306 4.351 -0.041 1.00 0.00 C HETATM 9 CI AFC A 1 1.418 5.499 0.977 1.00 0.00 C HETATM 10 CJ AFC A 1 2.117 5.091 2.285 1.00 0.00 C HETATM 11 CK AFC A 1 3.597 4.712 2.106 1.00 0.00 C HETATM 12 CL AFC A 1 4.294 4.369 3.434 1.00 0.00 C HETATM 13 CM AFC A 1 5.693 5.008 3.628 1.00 0.00 C HETATM 14 CN2 AFC A 1 5.644 6.547 3.749 1.00 0.00 C HETATM 15 CN1 AFC A 1 6.623 4.528 2.488 1.00 0.00 C HETATM 16 CO1 AFC A 1 8.095 4.455 2.910 1.00 0.00 C HETATM 17 CG AFC A 1 -1.223 -0.224 -1.181 1.00 0.00 C HETATM 0 HO13 AFC A 1 8.434 5.443 3.221 1.00 0.00 H new HETATM 0 HO12 AFC A 1 8.201 3.757 3.741 1.00 0.00 H new HETATM 0 HO11 AFC A 1 8.698 4.112 2.069 1.00 0.00 H new HETATM 0 HN23 AFC A 1 5.211 6.970 2.842 1.00 0.00 H new HETATM 0 HN22 AFC A 1 5.032 6.825 4.607 1.00 0.00 H new HETATM 0 HN21 AFC A 1 6.654 6.934 3.883 1.00 0.00 H new HETATM 0 HN12 AFC A 1 6.298 3.544 2.151 1.00 0.00 H new HETATM 0 HN11 AFC A 1 6.527 5.204 1.638 1.00 0.00 H new HETATM 0 HM AFC A 1 6.099 4.674 4.583 1.00 0.00 H new HETATM 0 HL2 AFC A 1 3.651 4.684 4.256 1.00 0.00 H new HETATM 0 HL1 AFC A 1 4.394 3.286 3.505 1.00 0.00 H new HETATM 0 HK2 AFC A 1 3.669 3.858 1.433 1.00 0.00 H new HETATM 0 HK1 AFC A 1 4.123 5.539 1.629 1.00 0.00 H new HETATM 0 HJ2 AFC A 1 2.046 5.914 2.996 1.00 0.00 H new HETATM 0 HJ1 AFC A 1 1.585 4.246 2.722 1.00 0.00 H new HETATM 0 HI2 AFC A 1 1.966 6.325 0.523 1.00 0.00 H new HETATM 0 HI1 AFC A 1 0.419 5.869 1.208 1.00 0.00 H new HETATM 0 HG2 AFC A 1 -1.132 -0.285 -0.097 1.00 0.00 H new HETATM 0 HG1 AFC A 1 -2.214 0.177 -1.395 1.00 0.00 H new HETATM 0 HF2 AFC A 1 1.154 3.415 0.497 1.00 0.00 H new HETATM 0 HF1 AFC A 1 2.251 4.260 -0.577 1.00 0.00 H new HETATM 0 HE2 AFC A 1 0.342 5.445 -1.628 1.00 0.00 H new HETATM 0 HE1 AFC A 1 -0.771 4.662 -0.525 1.00 0.00 H new HETATM 0 HD2 AFC A 1 1.034 2.976 -2.274 1.00 0.00 H new HETATM 0 HD1 AFC A 1 -0.404 3.703 -2.964 1.00 0.00 H new HETATM 0 HB3 AFC A 1 -1.787 2.196 -1.977 1.00 0.00 H new HETATM 0 HB2 AFC A 1 -0.985 2.334 -0.425 1.00 0.00 H new HETATM 0 HA AFC A 1 0.082 0.574 -2.740 1.00 0.00 H new HETATM 0 H AFC A 1 1.415 1.533 -0.458 1.00 0.00 H new ATOM 47 N ASN A 2 0.000 -2.097 -2.268 1.00 0.00 N ATOM 48 CA ASN A 2 0.068 -3.448 -2.795 1.00 0.00 C ATOM 49 C ASN A 2 0.104 -4.443 -1.669 1.00 0.00 C ATOM 50 O ASN A 2 -0.462 -5.534 -1.784 1.00 0.00 O ATOM 51 CB ASN A 2 1.197 -3.723 -3.833 1.00 0.00 C ATOM 52 CG ASN A 2 2.637 -3.640 -3.303 1.00 0.00 C ATOM 53 OD1 ASN A 2 2.916 -3.211 -2.179 1.00 0.00 O ATOM 54 ND2 ASN A 2 3.605 -4.057 -4.172 1.00 0.00 N ATOM 0 H ASN A 2 0.868 -1.565 -2.334 1.00 0.00 H new ATOM 0 HA ASN A 2 -0.846 -3.568 -3.376 1.00 0.00 H new ATOM 0 HB2 ASN A 2 1.043 -4.717 -4.253 1.00 0.00 H new ATOM 0 HB3 ASN A 2 1.091 -3.011 -4.652 1.00 0.00 H new ATOM 0 HD21 ASN A 2 4.587 -4.018 -3.898 1.00 0.00 H new ATOM 0 HD22 ASN A 2 3.346 -4.407 -5.094 1.00 0.00 H new HETATM 61 N DTY A 3 0.717 -4.035 -0.532 1.00 0.00 N HETATM 62 CA DTY A 3 0.907 -4.762 0.708 1.00 0.00 C HETATM 63 C DTY A 3 -0.378 -4.883 1.465 1.00 0.00 C HETATM 64 O DTY A 3 -0.446 -4.584 2.654 1.00 0.00 O HETATM 65 CB DTY A 3 1.559 -6.166 0.577 1.00 0.00 C HETATM 66 CG DTY A 3 2.912 -6.057 -0.079 1.00 0.00 C HETATM 67 CD1 DTY A 3 3.915 -5.250 0.492 1.00 0.00 C HETATM 68 CD2 DTY A 3 3.197 -6.745 -1.273 1.00 0.00 C HETATM 69 CE1 DTY A 3 5.160 -5.107 -0.129 1.00 0.00 C HETATM 70 CE2 DTY A 3 4.448 -6.616 -1.890 1.00 0.00 C HETATM 71 CZ DTY A 3 5.426 -5.786 -1.325 1.00 0.00 C HETATM 72 OH DTY A 3 6.673 -5.629 -1.969 1.00 0.00 O HETATM 0 HH DTY A 3 6.691 -6.172 -2.785 1.00 0.00 H new HETATM 0 HE2 DTY A 3 4.661 -7.161 -2.810 1.00 0.00 H new HETATM 0 HE1 DTY A 3 5.922 -4.468 0.317 1.00 0.00 H new HETATM 0 HD2 DTY A 3 2.437 -7.384 -1.722 1.00 0.00 H new HETATM 0 HD1 DTY A 3 3.719 -4.730 1.430 1.00 0.00 H new HETATM 0 HB3 DTY A 3 1.661 -6.620 1.563 1.00 0.00 H new HETATM 0 HB2 DTY A 3 0.914 -6.820 -0.010 1.00 0.00 H new HETATM 0 HA DTY A 3 1.626 -4.152 1.255 1.00 0.00 H new HETATM 82 N DSG A 4 -1.430 -5.331 0.765 1.00 0.00 N HETATM 83 CA DSG A 4 -2.735 -5.601 1.304 1.00 0.00 C HETATM 84 C DSG A 4 -3.391 -4.304 1.658 1.00 0.00 C HETATM 85 O DSG A 4 -3.988 -4.189 2.726 1.00 0.00 O HETATM 86 CB DSG A 4 -3.686 -6.311 0.303 1.00 0.00 C HETATM 87 CG DSG A 4 -3.175 -7.713 -0.046 1.00 0.00 C HETATM 88 OD1 DSG A 4 -3.462 -8.675 0.675 1.00 0.00 O HETATM 89 ND2 DSG A 4 -2.412 -7.847 -1.171 1.00 0.00 N HETATM 0 HD22 DSG A 4 -2.053 -8.764 -1.437 1.00 0.00 H new HETATM 0 HD21 DSG A 4 -2.201 -7.030 -1.745 1.00 0.00 H new HETATM 0 HB3 DSG A 4 -4.685 -6.382 0.734 1.00 0.00 H new HETATM 0 HB2 DSG A 4 -3.772 -5.716 -0.606 1.00 0.00 H new HETATM 0 HA DSG A 4 -2.578 -6.255 2.162 1.00 0.00 H new ATOM 96 N SER A 5 -3.280 -3.304 0.751 1.00 0.00 N ATOM 97 CA SER A 5 -4.073 -2.091 0.757 1.00 0.00 C ATOM 98 C SER A 5 -3.483 -1.045 1.653 1.00 0.00 C ATOM 99 O SER A 5 -3.988 0.076 1.722 1.00 0.00 O ATOM 100 CB SER A 5 -5.583 -2.275 1.045 1.00 0.00 C ATOM 101 OG SER A 5 -6.123 -3.284 0.194 1.00 0.00 O ATOM 0 H SER A 5 -2.612 -3.338 -0.019 1.00 0.00 H new ATOM 0 HA SER A 5 -4.027 -1.749 -0.277 1.00 0.00 H new ATOM 0 HB2 SER A 5 -5.731 -2.551 2.089 1.00 0.00 H new ATOM 0 HB3 SER A 5 -6.109 -1.334 0.886 1.00 0.00 H new ATOM 0 HG SER A 5 -7.078 -3.395 0.384 1.00 0.00 H new ATOM 107 N GLU A 6 -2.370 -1.370 2.328 1.00 0.00 N ATOM 108 CA GLU A 6 -1.604 -0.442 3.102 1.00 0.00 C ATOM 109 C GLU A 6 -0.220 -0.818 2.693 1.00 0.00 C ATOM 110 O GLU A 6 -0.043 -1.612 1.766 1.00 0.00 O ATOM 111 CB GLU A 6 -1.809 -0.586 4.630 1.00 0.00 C ATOM 112 CG GLU A 6 -1.772 -2.039 5.138 1.00 0.00 C ATOM 113 CD GLU A 6 -1.950 -2.033 6.652 1.00 0.00 C ATOM 114 OE1 GLU A 6 -0.959 -2.336 7.368 1.00 0.00 O ATOM 115 OE2 GLU A 6 -3.079 -1.716 7.110 1.00 0.00 O ATOM 0 H GLU A 6 -1.987 -2.315 2.337 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.876 0.598 2.922 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.037 -0.013 5.144 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.768 -0.143 4.900 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -2.562 -2.624 4.667 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.825 -2.509 4.871 1.00 0.00 H new HETATM 123 N DSN A 7 0.810 -0.248 3.348 1.00 0.00 N HETATM 124 CA DSN A 7 2.178 -0.488 2.987 1.00 0.00 C HETATM 125 C DSN A 7 2.458 0.292 1.734 1.00 0.00 C HETATM 126 O DSN A 7 2.060 1.447 1.610 1.00 0.00 O HETATM 127 CB DSN A 7 3.155 -0.031 4.088 1.00 0.00 C HETATM 128 OG DSN A 7 2.675 -0.458 5.360 1.00 0.00 O HETATM 0 HG DSN A 7 3.298 -0.168 6.059 1.00 0.00 H new HETATM 0 HB3 DSN A 7 4.146 -0.446 3.904 1.00 0.00 H new HETATM 0 HB2 DSN A 7 3.256 1.054 4.072 1.00 0.00 H new HETATM 0 HA DSN A 7 2.323 -1.559 2.843 1.00 0.00 H new ATOM 134 N THR A 8 3.109 -0.338 0.740 1.00 0.00 N ATOM 135 CA THR A 8 3.420 0.211 -0.549 1.00 0.00 C ATOM 136 C THR A 8 2.202 0.128 -1.446 1.00 0.00 C ATOM 137 O THR A 8 2.226 -0.446 -2.530 1.00 0.00 O ATOM 138 CB THR A 8 4.585 -0.589 -1.103 1.00 0.00 C ATOM 139 OG1 THR A 8 4.502 -1.948 -0.656 1.00 0.00 O ATOM 140 CG2 THR A 8 5.882 0.023 -0.534 1.00 0.00 C ATOM 0 H THR A 8 3.442 -1.297 0.842 1.00 0.00 H new ATOM 0 HA THR A 8 3.696 1.263 -0.485 1.00 0.00 H new ATOM 0 HB THR A 8 4.569 -0.563 -2.193 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.763 -2.399 -1.115 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.742 -0.530 -0.913 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.957 1.066 -0.841 1.00 0.00 H new ATOM 0 HG23 THR A 8 5.865 -0.035 0.554 1.00 0.00 H new TER 148 THR A 8