USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 83 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 Single : A 9 ASN : amide:sc= -2.52 K(o=-2.5,f=-10!) USER MOD Single : A 13 THR OG1 : rot 71:sc= 0.964 USER MOD ----------------------------------------------------------------- ATOM 41 N CYS A 4 -1.629 -2.445 -3.618 1.00 0.00 N ATOM 42 CA CYS A 4 -1.520 -1.813 -2.272 1.00 0.00 C ATOM 43 C CYS A 4 -1.021 -0.371 -2.404 1.00 0.00 C ATOM 44 O CYS A 4 0.009 -0.009 -1.872 1.00 0.00 O ATOM 45 CB CYS A 4 -0.500 -2.666 -1.517 1.00 0.00 C ATOM 46 SG CYS A 4 1.129 -2.480 -2.286 1.00 0.00 S ATOM 0 HA CYS A 4 -2.479 -1.771 -1.756 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.457 -2.361 -0.471 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -0.803 -3.713 -1.531 1.00 0.00 H new ATOM 51 N GLU A 5 -1.744 0.454 -3.110 1.00 0.00 N ATOM 52 CA GLU A 5 -1.308 1.871 -3.275 1.00 0.00 C ATOM 53 C GLU A 5 -2.004 2.756 -2.243 1.00 0.00 C ATOM 54 O GLU A 5 -2.071 3.961 -2.380 1.00 0.00 O ATOM 55 CB GLU A 5 -1.735 2.255 -4.689 1.00 0.00 C ATOM 56 CG GLU A 5 -0.764 3.293 -5.255 1.00 0.00 C ATOM 57 CD GLU A 5 0.176 2.619 -6.257 1.00 0.00 C ATOM 58 OE1 GLU A 5 0.197 1.400 -6.291 1.00 0.00 O ATOM 59 OE2 GLU A 5 0.857 3.334 -6.973 1.00 0.00 O ATOM 0 H GLU A 5 -2.616 0.210 -3.579 1.00 0.00 H new ATOM 0 HA GLU A 5 -0.235 1.995 -3.129 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -1.751 1.372 -5.327 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.748 2.658 -4.677 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.317 4.096 -5.742 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -0.188 3.746 -4.448 1.00 0.00 H new ATOM 66 N LEU A 6 -2.523 2.159 -1.213 1.00 0.00 N ATOM 67 CA LEU A 6 -3.222 2.949 -0.159 1.00 0.00 C ATOM 68 C LEU A 6 -2.855 2.421 1.232 1.00 0.00 C ATOM 69 O LEU A 6 -3.520 2.702 2.209 1.00 0.00 O ATOM 70 CB LEU A 6 -4.712 2.747 -0.436 1.00 0.00 C ATOM 71 CG LEU A 6 -5.013 3.109 -1.892 1.00 0.00 C ATOM 72 CD1 LEU A 6 -5.271 1.830 -2.691 1.00 0.00 C ATOM 73 CD2 LEU A 6 -6.251 4.005 -1.952 1.00 0.00 C ATOM 0 H LEU A 6 -2.495 1.152 -1.051 1.00 0.00 H new ATOM 0 HA LEU A 6 -2.943 4.003 -0.180 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.992 1.712 -0.242 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.305 3.369 0.235 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.161 3.640 -2.317 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.486 2.086 -3.728 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.389 1.191 -2.650 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.123 1.300 -2.264 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -6.464 4.262 -2.990 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.104 3.476 -1.527 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.068 4.916 -1.383 1.00 0.00 H new ATOM 85 N CYS A 7 -1.801 1.656 1.328 1.00 0.00 N ATOM 86 CA CYS A 7 -1.393 1.111 2.654 1.00 0.00 C ATOM 87 C CYS A 7 -0.591 2.159 3.433 1.00 0.00 C ATOM 88 O CYS A 7 -0.544 3.316 3.066 1.00 0.00 O ATOM 89 CB CYS A 7 -0.525 -0.105 2.331 1.00 0.00 C ATOM 90 SG CYS A 7 -1.575 -1.573 2.207 1.00 0.00 S ATOM 0 H CYS A 7 -1.205 1.385 0.546 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.249 0.845 3.274 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.010 0.054 1.395 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.227 -0.246 3.107 1.00 0.00 H new ATOM 95 N VAL A 8 0.035 1.765 4.509 1.00 0.00 N ATOM 96 CA VAL A 8 0.826 2.743 5.312 1.00 0.00 C ATOM 97 C VAL A 8 2.252 2.863 4.763 1.00 0.00 C ATOM 98 O VAL A 8 3.193 3.076 5.502 1.00 0.00 O ATOM 99 CB VAL A 8 0.844 2.168 6.729 1.00 0.00 C ATOM 100 CG1 VAL A 8 1.557 3.143 7.669 1.00 0.00 C ATOM 101 CG2 VAL A 8 -0.594 1.957 7.209 1.00 0.00 C ATOM 0 H VAL A 8 0.033 0.810 4.867 1.00 0.00 H new ATOM 0 HA VAL A 8 0.394 3.743 5.280 1.00 0.00 H new ATOM 0 HB VAL A 8 1.373 1.215 6.728 1.00 0.00 H new ATOM 0 HG11 VAL A 8 1.569 2.732 8.678 1.00 0.00 H new ATOM 0 HG12 VAL A 8 2.581 3.295 7.327 1.00 0.00 H new ATOM 0 HG13 VAL A 8 1.030 4.097 7.672 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -0.584 1.547 8.219 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -1.121 2.911 7.210 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.102 1.262 6.541 1.00 0.00 H new ATOM 111 N ASN A 9 2.419 2.733 3.475 1.00 0.00 N ATOM 112 CA ASN A 9 3.786 2.846 2.889 1.00 0.00 C ATOM 113 C ASN A 9 3.706 2.920 1.360 1.00 0.00 C ATOM 114 O ASN A 9 2.677 3.239 0.798 1.00 0.00 O ATOM 115 CB ASN A 9 4.521 1.578 3.338 1.00 0.00 C ATOM 116 CG ASN A 9 4.120 0.398 2.450 1.00 0.00 C ATOM 117 OD1 ASN A 9 4.863 0.004 1.574 1.00 0.00 O ATOM 118 ND2 ASN A 9 2.971 -0.189 2.640 1.00 0.00 N ATOM 0 H ASN A 9 1.671 2.554 2.805 1.00 0.00 H new ATOM 0 HA ASN A 9 4.302 3.748 3.218 1.00 0.00 H new ATOM 0 HB2 ASN A 9 5.598 1.734 3.285 1.00 0.00 H new ATOM 0 HB3 ASN A 9 4.282 1.358 4.379 1.00 0.00 H new ATOM 0 HD21 ASN A 9 2.698 -0.977 2.053 1.00 0.00 H new ATOM 0 HD22 ASN A 9 2.345 0.140 3.375 1.00 0.00 H new ATOM 125 N VAL A 10 4.783 2.625 0.686 1.00 0.00 N ATOM 126 CA VAL A 10 4.769 2.677 -0.804 1.00 0.00 C ATOM 127 C VAL A 10 5.567 1.504 -1.382 1.00 0.00 C ATOM 128 O VAL A 10 6.191 1.616 -2.420 1.00 0.00 O ATOM 129 CB VAL A 10 5.432 4.006 -1.164 1.00 0.00 C ATOM 130 CG1 VAL A 10 4.476 5.157 -0.846 1.00 0.00 C ATOM 131 CG2 VAL A 10 6.719 4.172 -0.352 1.00 0.00 C ATOM 0 H VAL A 10 5.673 2.350 1.102 1.00 0.00 H new ATOM 0 HA VAL A 10 3.759 2.605 -1.209 1.00 0.00 H new ATOM 0 HB VAL A 10 5.670 4.016 -2.228 1.00 0.00 H new ATOM 0 HG11 VAL A 10 4.949 6.105 -1.103 1.00 0.00 H new ATOM 0 HG12 VAL A 10 3.560 5.040 -1.425 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.236 5.148 0.217 1.00 0.00 H new ATOM 0 HG21 VAL A 10 7.192 5.120 -0.609 1.00 0.00 H new ATOM 0 HG22 VAL A 10 6.482 4.161 0.712 1.00 0.00 H new ATOM 0 HG23 VAL A 10 7.401 3.353 -0.580 1.00 0.00 H new ATOM 141 N ALA A 11 5.552 0.379 -0.720 1.00 0.00 N ATOM 142 CA ALA A 11 6.309 -0.799 -1.232 1.00 0.00 C ATOM 143 C ALA A 11 5.576 -2.093 -0.870 1.00 0.00 C ATOM 144 O ALA A 11 6.171 -3.146 -0.753 1.00 0.00 O ATOM 145 CB ALA A 11 7.665 -0.733 -0.529 1.00 0.00 C ATOM 0 H ALA A 11 5.048 0.225 0.153 1.00 0.00 H new ATOM 0 HA ALA A 11 6.413 -0.786 -2.317 1.00 0.00 H new ATOM 0 HB1 ALA A 11 8.284 -1.570 -0.853 1.00 0.00 H new ATOM 0 HB2 ALA A 11 8.161 0.204 -0.782 1.00 0.00 H new ATOM 0 HB3 ALA A 11 7.519 -0.787 0.550 1.00 0.00 H new ATOM 151 N CYS A 12 4.288 -2.018 -0.695 1.00 0.00 N ATOM 152 CA CYS A 12 3.503 -3.238 -0.342 1.00 0.00 C ATOM 153 C CYS A 12 4.129 -3.946 0.862 1.00 0.00 C ATOM 154 O CYS A 12 3.897 -5.116 1.095 1.00 0.00 O ATOM 155 CB CYS A 12 3.571 -4.127 -1.584 1.00 0.00 C ATOM 156 SG CYS A 12 1.905 -4.345 -2.262 1.00 0.00 S ATOM 0 H CYS A 12 3.740 -1.162 -0.781 1.00 0.00 H new ATOM 0 HA CYS A 12 2.476 -3.000 -0.067 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.223 -3.676 -2.332 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.001 -5.095 -1.328 1.00 0.00 H new ATOM 161 N THR A 13 4.914 -3.245 1.634 1.00 0.00 N ATOM 162 CA THR A 13 5.545 -3.880 2.828 1.00 0.00 C ATOM 163 C THR A 13 5.187 -3.088 4.084 1.00 0.00 C ATOM 164 O THR A 13 5.898 -3.104 5.071 1.00 0.00 O ATOM 165 CB THR A 13 7.050 -3.823 2.562 1.00 0.00 C ATOM 166 OG1 THR A 13 7.348 -4.562 1.386 1.00 0.00 O ATOM 167 CG2 THR A 13 7.802 -4.424 3.749 1.00 0.00 C ATOM 0 H THR A 13 5.146 -2.262 1.491 1.00 0.00 H new ATOM 0 HA THR A 13 5.204 -4.903 2.986 1.00 0.00 H new ATOM 0 HB THR A 13 7.358 -2.786 2.428 1.00 0.00 H new ATOM 0 HG1 THR A 13 7.013 -4.078 0.602 1.00 0.00 H new ATOM 0 HG21 THR A 13 8.874 -4.383 3.559 1.00 0.00 H new ATOM 0 HG22 THR A 13 7.572 -3.857 4.651 1.00 0.00 H new ATOM 0 HG23 THR A 13 7.497 -5.462 3.885 1.00 0.00 H new ATOM 175 N GLY A 14 4.082 -2.402 4.052 1.00 0.00 N ATOM 176 CA GLY A 14 3.650 -1.608 5.233 1.00 0.00 C ATOM 177 C GLY A 14 2.126 -1.517 5.224 1.00 0.00 C ATOM 178 O GLY A 14 1.550 -0.467 5.429 1.00 0.00 O ATOM 0 H GLY A 14 3.453 -2.357 3.250 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.996 -2.079 6.153 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.089 -0.611 5.200 1.00 0.00 H new ATOM 182 N CYS A 15 1.470 -2.618 4.978 1.00 0.00 N ATOM 183 CA CYS A 15 -0.017 -2.610 4.943 1.00 0.00 C ATOM 184 C CYS A 15 -0.584 -2.898 6.331 1.00 0.00 C ATOM 185 O CYS A 15 -0.799 -4.033 6.708 1.00 0.00 O ATOM 186 CB CYS A 15 -0.396 -3.724 3.973 1.00 0.00 C ATOM 187 SG CYS A 15 -0.277 -3.116 2.272 1.00 0.00 S ATOM 0 H CYS A 15 1.902 -3.524 4.799 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.414 -1.643 4.633 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.265 -4.580 4.111 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.410 -4.068 4.177 1.00 0.00 H new ATOM 192 N LEU A 16 -0.828 -1.874 7.091 1.00 0.00 N ATOM 193 CA LEU A 16 -1.384 -2.066 8.461 1.00 0.00 C ATOM 194 C LEU A 16 -2.592 -1.149 8.674 1.00 0.00 C ATOM 195 O LEU A 16 -2.478 0.027 8.369 1.00 0.00 O ATOM 196 CB LEU A 16 -0.247 -1.686 9.408 1.00 0.00 C ATOM 197 CG LEU A 16 -0.339 -2.529 10.681 1.00 0.00 C ATOM 198 CD1 LEU A 16 -1.684 -2.275 11.366 1.00 0.00 C ATOM 199 CD2 LEU A 16 -0.225 -4.011 10.319 1.00 0.00 C ATOM 200 OXT LEU A 16 -3.608 -1.638 9.140 1.00 0.00 O ATOM 0 H LEU A 16 -0.666 -0.903 6.824 1.00 0.00 H new ATOM 0 HA LEU A 16 -1.727 -3.087 8.628 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.715 -1.847 8.921 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -0.305 -0.626 9.656 1.00 0.00 H new ATOM 0 HG LEU A 16 0.471 -2.255 11.357 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.750 -2.876 12.273 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.768 -1.219 11.623 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.494 -2.549 10.690 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.290 -4.613 11.225 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.035 -4.284 9.643 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.732 -4.194 9.830 1.00 0.00 H new