USER MOD reduce.3.24.130724 H: found=0, std=0, add=64, rem=0, adj=3 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 :FLIP no HD1:sc= -0.106 F(o=-1.2,f=-0.11) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.039) USER MOD Single : A 9 HIS : no HD1:sc= -0.608 K(o=-0.61,f=-2.2) USER MOD Single : A 13 SER OG : rot 103:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 39 N ASN A 5 6.034 -0.615 2.286 1.00 0.00 N ATOM 40 CA ASN A 5 6.412 -2.010 2.152 1.00 0.00 C ATOM 41 C ASN A 5 5.269 -2.782 1.507 1.00 0.00 C ATOM 42 O ASN A 5 4.120 -2.666 1.933 1.00 0.00 O ATOM 43 CB ASN A 5 6.745 -2.609 3.523 1.00 0.00 C ATOM 44 CG ASN A 5 8.209 -2.455 3.882 1.00 0.00 C ATOM 45 OD1 ASN A 5 9.084 -2.985 3.202 1.00 0.00 O ATOM 46 ND2 ASN A 5 8.486 -1.732 4.957 1.00 0.00 N ATOM 0 HA ASN A 5 7.299 -2.081 1.523 1.00 0.00 H new ATOM 0 HB2 ASN A 5 6.134 -2.126 4.285 1.00 0.00 H new ATOM 0 HB3 ASN A 5 6.482 -3.667 3.528 1.00 0.00 H new ATOM 0 HD21 ASN A 5 9.455 -1.599 5.246 1.00 0.00 H new ATOM 0 HD22 ASN A 5 7.730 -1.308 5.495 1.00 0.00 H new ATOM 53 N PRO A 6 5.566 -3.559 0.454 1.00 0.00 N ATOM 54 CA PRO A 6 4.563 -4.338 -0.289 1.00 0.00 C ATOM 55 C PRO A 6 3.654 -5.192 0.598 1.00 0.00 C ATOM 56 O PRO A 6 2.446 -5.263 0.368 1.00 0.00 O ATOM 57 CB PRO A 6 5.413 -5.233 -1.190 1.00 0.00 C ATOM 58 CG PRO A 6 6.671 -4.466 -1.402 1.00 0.00 C ATOM 59 CD PRO A 6 6.917 -3.716 -0.122 1.00 0.00 C ATOM 0 HA PRO A 6 3.874 -3.681 -0.819 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.610 -6.196 -0.719 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.909 -5.437 -2.135 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.502 -5.134 -1.629 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.573 -3.781 -2.244 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.576 -4.270 0.547 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.389 -2.751 -0.307 1.00 0.00 H new ATOM 67 N VAL A 7 4.237 -5.839 1.602 1.00 0.00 N ATOM 68 CA VAL A 7 3.476 -6.694 2.507 1.00 0.00 C ATOM 69 C VAL A 7 2.444 -5.889 3.289 1.00 0.00 C ATOM 70 O VAL A 7 1.269 -6.248 3.344 1.00 0.00 O ATOM 71 CB VAL A 7 4.405 -7.426 3.499 1.00 0.00 C ATOM 72 CG1 VAL A 7 3.606 -8.342 4.416 1.00 0.00 C ATOM 73 CG2 VAL A 7 5.473 -8.211 2.753 1.00 0.00 C ATOM 0 H VAL A 7 5.234 -5.788 1.810 1.00 0.00 H new ATOM 0 HA VAL A 7 2.962 -7.431 1.890 1.00 0.00 H new ATOM 0 HB VAL A 7 4.899 -6.677 4.117 1.00 0.00 H new ATOM 0 HG11 VAL A 7 4.283 -8.847 5.106 1.00 0.00 H new ATOM 0 HG12 VAL A 7 2.885 -7.752 4.982 1.00 0.00 H new ATOM 0 HG13 VAL A 7 3.078 -9.084 3.818 1.00 0.00 H new ATOM 0 HG21 VAL A 7 6.118 -8.720 3.470 1.00 0.00 H new ATOM 0 HG22 VAL A 7 4.997 -8.948 2.106 1.00 0.00 H new ATOM 0 HG23 VAL A 7 6.070 -7.529 2.148 1.00 0.00 H new ATOM 83 N CYS A 8 2.892 -4.797 3.885 1.00 0.00 N ATOM 84 CA CYS A 8 2.009 -3.940 4.665 1.00 0.00 C ATOM 85 C CYS A 8 1.013 -3.238 3.758 1.00 0.00 C ATOM 86 O CYS A 8 -0.145 -3.052 4.120 1.00 0.00 O ATOM 87 CB CYS A 8 2.815 -2.903 5.431 1.00 0.00 C ATOM 88 SG CYS A 8 1.932 -2.145 6.836 1.00 0.00 S ATOM 0 H CYS A 8 3.861 -4.481 3.845 1.00 0.00 H new ATOM 0 HA CYS A 8 1.467 -4.567 5.374 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.727 -3.371 5.801 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.119 -2.115 4.741 1.00 0.00 H new ATOM 0 HG CYS A 8 2.707 -1.279 7.419 1.00 0.00 H new ATOM 93 N HIS A 9 1.485 -2.844 2.583 1.00 0.00 N ATOM 94 CA HIS A 9 0.657 -2.149 1.602 1.00 0.00 C ATOM 95 C HIS A 9 -0.562 -2.983 1.240 1.00 0.00 C ATOM 96 O HIS A 9 -1.670 -2.465 1.168 1.00 0.00 O ATOM 97 CB HIS A 9 1.453 -1.862 0.329 1.00 0.00 C ATOM 98 CG HIS A 9 0.791 -0.879 -0.596 1.00 0.00 C ATOM 99 ND1 HIS A 9 -0.512 -1.009 -1.039 1.00 0.00 N ATOM 100 CD2 HIS A 9 1.266 0.251 -1.170 1.00 0.00 C ATOM 101 CE1 HIS A 9 -0.804 -0.007 -1.845 1.00 0.00 C ATOM 102 NE2 HIS A 9 0.256 0.773 -1.941 1.00 0.00 N ATOM 0 H HIS A 9 2.448 -2.995 2.282 1.00 0.00 H new ATOM 0 HA HIS A 9 0.335 -1.209 2.050 1.00 0.00 H new ATOM 0 HB2 HIS A 9 2.436 -1.480 0.605 1.00 0.00 H new ATOM 0 HB3 HIS A 9 1.613 -2.798 -0.206 1.00 0.00 H new ATOM 0 HD2 HIS A 9 2.255 0.665 -1.045 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -1.750 0.149 -2.342 1.00 0.00 H new ATOM 0 HE2 HIS A 9 0.316 1.626 -2.498 1.00 0.00 H new ATOM 111 N LEU A 10 -0.336 -4.265 0.993 1.00 0.00 N ATOM 112 CA LEU A 10 -1.410 -5.176 0.619 1.00 0.00 C ATOM 113 C LEU A 10 -2.451 -5.271 1.731 1.00 0.00 C ATOM 114 O LEU A 10 -3.651 -5.153 1.486 1.00 0.00 O ATOM 115 CB LEU A 10 -0.843 -6.565 0.309 1.00 0.00 C ATOM 116 CG LEU A 10 -1.865 -7.601 -0.164 1.00 0.00 C ATOM 117 CD1 LEU A 10 -2.490 -7.175 -1.484 1.00 0.00 C ATOM 118 CD2 LEU A 10 -1.213 -8.968 -0.297 1.00 0.00 C ATOM 0 H LEU A 10 0.585 -4.700 1.045 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.895 -4.784 -0.275 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.074 -6.462 -0.457 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.352 -6.946 1.204 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.657 -7.668 0.582 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.214 -7.925 -1.803 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.993 -6.217 -1.356 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.711 -7.077 -2.241 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.954 -9.693 -0.634 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.401 -8.915 -1.022 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.816 -9.278 0.670 1.00 0.00 H new ATOM 130 N GLU A 11 -1.974 -5.479 2.948 1.00 0.00 N ATOM 131 CA GLU A 11 -2.844 -5.592 4.111 1.00 0.00 C ATOM 132 C GLU A 11 -3.554 -4.268 4.402 1.00 0.00 C ATOM 133 O GLU A 11 -4.759 -4.221 4.633 1.00 0.00 O ATOM 134 CB GLU A 11 -2.010 -6.025 5.323 1.00 0.00 C ATOM 135 CG GLU A 11 -2.799 -6.160 6.615 1.00 0.00 C ATOM 136 CD GLU A 11 -3.880 -7.216 6.534 1.00 0.00 C ATOM 137 OE1 GLU A 11 -3.549 -8.380 6.235 1.00 0.00 O ATOM 138 OE2 GLU A 11 -5.055 -6.877 6.778 1.00 0.00 O ATOM 0 H GLU A 11 -0.980 -5.574 3.158 1.00 0.00 H new ATOM 0 HA GLU A 11 -3.610 -6.339 3.905 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -1.537 -6.981 5.100 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -1.210 -5.301 5.475 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -2.116 -6.407 7.428 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -3.253 -5.200 6.860 1.00 0.00 H new ATOM 145 N HIS A 12 -2.794 -3.186 4.399 1.00 0.00 N ATOM 146 CA HIS A 12 -3.348 -1.867 4.685 1.00 0.00 C ATOM 147 C HIS A 12 -3.773 -1.141 3.412 1.00 0.00 C ATOM 148 O HIS A 12 -3.654 0.081 3.328 1.00 0.00 O ATOM 149 CB HIS A 12 -2.338 -0.992 5.448 1.00 0.00 C ATOM 150 CG HIS A 12 -1.826 -1.576 6.735 1.00 0.00 C ATOM 151 ND1 HIS A 12 -1.698 -2.860 7.150 1.00 0.00 N flip ATOM 152 CD2 HIS A 12 -1.341 -0.798 7.767 1.00 0.00 C flip ATOM 153 CE1 HIS A 12 -1.150 -2.832 8.407 1.00 0.00 C flip ATOM 154 NE2 HIS A 12 -0.942 -1.578 8.756 1.00 0.00 N flip ATOM 0 H HIS A 12 -1.793 -3.191 4.202 1.00 0.00 H new ATOM 0 HA HIS A 12 -4.229 -2.030 5.306 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -1.488 -0.793 4.795 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -2.805 -0.031 5.665 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.295 0.281 7.766 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -0.925 -3.697 9.013 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -0.541 -1.263 9.640 1.00 0.00 H new ATOM 163 N SER A 13 -4.273 -1.880 2.430 1.00 0.00 N ATOM 164 CA SER A 13 -4.709 -1.272 1.176 1.00 0.00 C ATOM 165 C SER A 13 -5.836 -0.273 1.418 1.00 0.00 C ATOM 166 O SER A 13 -5.807 0.845 0.911 1.00 0.00 O ATOM 167 CB SER A 13 -5.166 -2.342 0.184 1.00 0.00 C ATOM 168 OG SER A 13 -4.085 -3.164 -0.217 1.00 0.00 O ATOM 0 H SER A 13 -4.387 -2.893 2.475 1.00 0.00 H new ATOM 0 HA SER A 13 -3.857 -0.741 0.751 1.00 0.00 H new ATOM 0 HB2 SER A 13 -5.943 -2.956 0.639 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.608 -1.865 -0.691 1.00 0.00 H new ATOM 0 HG SER A 13 -4.133 -4.021 0.255 1.00 0.00 H new