USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 64 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 Set 1.1: A 8 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 12 HIS : no HD1:sc= -1.53 K(o=-1.5,f=-3.9!) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 HIS : no HD1:sc= -0.112 X(o=-0.11,f=0) USER MOD Single : A 13 SER OG : rot 93:sc= 1.28 USER MOD ----------------------------------------------------------------- ATOM 39 N ASN A 5 5.983 -0.549 2.553 1.00 0.00 N ATOM 40 CA ASN A 5 6.256 -1.979 2.533 1.00 0.00 C ATOM 41 C ASN A 5 5.191 -2.702 1.728 1.00 0.00 C ATOM 42 O ASN A 5 4.006 -2.556 1.999 1.00 0.00 O ATOM 43 CB ASN A 5 6.308 -2.537 3.956 1.00 0.00 C ATOM 44 CG ASN A 5 7.693 -2.456 4.563 1.00 0.00 C ATOM 45 OD1 ASN A 5 8.596 -3.190 4.168 1.00 0.00 O ATOM 46 ND2 ASN A 5 7.877 -1.553 5.513 1.00 0.00 N ATOM 0 HA ASN A 5 7.226 -2.139 2.063 1.00 0.00 H new ATOM 0 HB2 ASN A 5 5.607 -1.987 4.584 1.00 0.00 H new ATOM 0 HB3 ASN A 5 5.979 -3.576 3.947 1.00 0.00 H new ATOM 0 HD21 ASN A 5 8.795 -1.447 5.945 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.101 -0.963 5.813 1.00 0.00 H new ATOM 53 N PRO A 6 5.597 -3.484 0.721 1.00 0.00 N ATOM 54 CA PRO A 6 4.666 -4.219 -0.143 1.00 0.00 C ATOM 55 C PRO A 6 3.683 -5.098 0.630 1.00 0.00 C ATOM 56 O PRO A 6 2.496 -5.138 0.311 1.00 0.00 O ATOM 57 CB PRO A 6 5.589 -5.085 -1.004 1.00 0.00 C ATOM 58 CG PRO A 6 6.888 -4.360 -1.017 1.00 0.00 C ATOM 59 CD PRO A 6 7.003 -3.695 0.326 1.00 0.00 C ATOM 0 HA PRO A 6 4.033 -3.537 -0.710 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.698 -6.085 -0.584 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.192 -5.204 -2.012 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.717 -5.047 -1.185 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.917 -3.624 -1.821 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.532 -4.324 1.042 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.549 -2.754 0.264 1.00 0.00 H new ATOM 67 N VAL A 7 4.177 -5.800 1.642 1.00 0.00 N ATOM 68 CA VAL A 7 3.335 -6.682 2.444 1.00 0.00 C ATOM 69 C VAL A 7 2.298 -5.889 3.231 1.00 0.00 C ATOM 70 O VAL A 7 1.102 -6.168 3.160 1.00 0.00 O ATOM 71 CB VAL A 7 4.180 -7.527 3.423 1.00 0.00 C ATOM 72 CG1 VAL A 7 3.302 -8.504 4.193 1.00 0.00 C ATOM 73 CG2 VAL A 7 5.281 -8.266 2.678 1.00 0.00 C ATOM 0 H VAL A 7 5.156 -5.777 1.928 1.00 0.00 H new ATOM 0 HA VAL A 7 2.823 -7.349 1.751 1.00 0.00 H new ATOM 0 HB VAL A 7 4.645 -6.852 4.141 1.00 0.00 H new ATOM 0 HG11 VAL A 7 3.919 -9.088 4.876 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.555 -7.951 4.762 1.00 0.00 H new ATOM 0 HG13 VAL A 7 2.802 -9.174 3.493 1.00 0.00 H new ATOM 0 HG21 VAL A 7 5.866 -8.856 3.384 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.837 -8.927 1.934 1.00 0.00 H new ATOM 0 HG23 VAL A 7 5.931 -7.546 2.181 1.00 0.00 H new ATOM 83 N CYS A 8 2.767 -4.898 3.975 1.00 0.00 N ATOM 84 CA CYS A 8 1.884 -4.061 4.784 1.00 0.00 C ATOM 85 C CYS A 8 0.930 -3.274 3.893 1.00 0.00 C ATOM 86 O CYS A 8 -0.232 -3.080 4.233 1.00 0.00 O ATOM 87 CB CYS A 8 2.704 -3.100 5.643 1.00 0.00 C ATOM 88 SG CYS A 8 1.855 -2.501 7.147 1.00 0.00 S ATOM 0 H CYS A 8 3.755 -4.651 4.037 1.00 0.00 H new ATOM 0 HA CYS A 8 1.300 -4.710 5.437 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.628 -3.597 5.938 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.985 -2.240 5.035 1.00 0.00 H new ATOM 0 HG CYS A 8 2.642 -1.697 7.798 1.00 0.00 H new ATOM 93 N HIS A 9 1.441 -2.818 2.756 1.00 0.00 N ATOM 94 CA HIS A 9 0.651 -2.042 1.804 1.00 0.00 C ATOM 95 C HIS A 9 -0.563 -2.830 1.333 1.00 0.00 C ATOM 96 O HIS A 9 -1.675 -2.315 1.329 1.00 0.00 O ATOM 97 CB HIS A 9 1.509 -1.654 0.597 1.00 0.00 C ATOM 98 CG HIS A 9 0.919 -0.571 -0.258 1.00 0.00 C ATOM 99 ND1 HIS A 9 1.592 -0.010 -1.323 1.00 0.00 N ATOM 100 CD2 HIS A 9 -0.284 0.053 -0.208 1.00 0.00 C ATOM 101 CE1 HIS A 9 0.832 0.908 -1.890 1.00 0.00 C ATOM 102 NE2 HIS A 9 -0.313 0.967 -1.233 1.00 0.00 N ATOM 0 H HIS A 9 2.407 -2.973 2.468 1.00 0.00 H new ATOM 0 HA HIS A 9 0.307 -1.140 2.310 1.00 0.00 H new ATOM 0 HB2 HIS A 9 2.487 -1.329 0.951 1.00 0.00 H new ATOM 0 HB3 HIS A 9 1.671 -2.539 -0.018 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -1.073 -0.134 0.505 1.00 0.00 H new ATOM 0 HE1 HIS A 9 1.100 1.509 -2.746 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.091 1.589 -1.451 1.00 0.00 H new ATOM 111 N LEU A 10 -0.340 -4.075 0.933 1.00 0.00 N ATOM 112 CA LEU A 10 -1.424 -4.928 0.458 1.00 0.00 C ATOM 113 C LEU A 10 -2.386 -5.267 1.592 1.00 0.00 C ATOM 114 O LEU A 10 -3.606 -5.209 1.423 1.00 0.00 O ATOM 115 CB LEU A 10 -0.873 -6.213 -0.171 1.00 0.00 C ATOM 116 CG LEU A 10 -0.645 -6.161 -1.688 1.00 0.00 C ATOM 117 CD1 LEU A 10 -1.957 -5.905 -2.415 1.00 0.00 C ATOM 118 CD2 LEU A 10 0.379 -5.097 -2.053 1.00 0.00 C ATOM 0 H LEU A 10 0.579 -4.517 0.928 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.971 -4.376 -0.306 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.073 -6.457 0.313 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.563 -7.028 0.047 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.253 -7.129 -2.002 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.777 -5.871 -3.489 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.660 -6.707 -2.190 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.375 -4.953 -2.087 1.00 0.00 H new ATOM 0 HD21 LEU A 10 0.520 -5.083 -3.134 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.024 -4.121 -1.721 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.328 -5.323 -1.566 1.00 0.00 H new ATOM 130 N GLU A 11 -1.833 -5.608 2.747 1.00 0.00 N ATOM 131 CA GLU A 11 -2.636 -5.949 3.914 1.00 0.00 C ATOM 132 C GLU A 11 -3.461 -4.745 4.370 1.00 0.00 C ATOM 133 O GLU A 11 -4.640 -4.865 4.702 1.00 0.00 O ATOM 134 CB GLU A 11 -1.723 -6.424 5.051 1.00 0.00 C ATOM 135 CG GLU A 11 -2.464 -6.887 6.296 1.00 0.00 C ATOM 136 CD GLU A 11 -1.539 -7.074 7.484 1.00 0.00 C ATOM 137 OE1 GLU A 11 -0.599 -7.882 7.384 1.00 0.00 O ATOM 138 OE2 GLU A 11 -1.744 -6.387 8.513 1.00 0.00 O ATOM 0 H GLU A 11 -0.826 -5.656 2.902 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.321 -6.753 3.645 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.103 -7.243 4.686 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.050 -5.612 5.324 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -3.234 -6.158 6.550 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -2.973 -7.827 6.084 1.00 0.00 H new ATOM 145 N HIS A 12 -2.828 -3.581 4.390 1.00 0.00 N ATOM 146 CA HIS A 12 -3.491 -2.355 4.819 1.00 0.00 C ATOM 147 C HIS A 12 -3.856 -1.484 3.621 1.00 0.00 C ATOM 148 O HIS A 12 -3.707 -0.263 3.671 1.00 0.00 O ATOM 149 CB HIS A 12 -2.606 -1.544 5.787 1.00 0.00 C ATOM 150 CG HIS A 12 -2.108 -2.308 6.983 1.00 0.00 C ATOM 151 ND1 HIS A 12 -1.778 -1.710 8.182 1.00 0.00 N ATOM 152 CD2 HIS A 12 -1.858 -3.624 7.150 1.00 0.00 C ATOM 153 CE1 HIS A 12 -1.353 -2.634 9.029 1.00 0.00 C ATOM 154 NE2 HIS A 12 -1.395 -3.803 8.423 1.00 0.00 N ATOM 0 H HIS A 12 -1.854 -3.458 4.114 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.402 -2.651 5.340 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.747 -1.161 5.236 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -3.172 -0.680 6.136 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.999 -4.397 6.409 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -1.027 -2.459 10.044 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -1.126 -4.696 8.836 1.00 0.00 H new ATOM 163 N SER A 13 -4.337 -2.110 2.549 1.00 0.00 N ATOM 164 CA SER A 13 -4.720 -1.376 1.344 1.00 0.00 C ATOM 165 C SER A 13 -5.777 -0.322 1.662 1.00 0.00 C ATOM 166 O SER A 13 -5.724 0.797 1.152 1.00 0.00 O ATOM 167 CB SER A 13 -5.240 -2.335 0.270 1.00 0.00 C ATOM 168 OG SER A 13 -4.206 -3.176 -0.208 1.00 0.00 O ATOM 0 H SER A 13 -4.471 -3.119 2.490 1.00 0.00 H new ATOM 0 HA SER A 13 -3.832 -0.871 0.963 1.00 0.00 H new ATOM 0 HB2 SER A 13 -6.046 -2.943 0.681 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.661 -1.765 -0.558 1.00 0.00 H new ATOM 0 HG SER A 13 -4.201 -4.012 0.304 1.00 0.00 H new