USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 70 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 7 TYR OH : rot -95:sc= 0.367 USER MOD Set 1.2: A 11 GLN : amide:sc= 0.166 X(o=0.53,f=0.12) USER MOD Single : A 6 ASN : amide:sc= -0.0144 X(o=-0.014,f=-0.19) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLU A 5 1.518 -14.570 -15.853 1.00 0.00 N ATOM 60 CA GLU A 5 2.709 -13.921 -15.236 1.00 0.00 C ATOM 61 C GLU A 5 2.986 -12.588 -15.937 1.00 0.00 C ATOM 62 O GLU A 5 2.634 -11.534 -15.447 1.00 0.00 O ATOM 63 CB GLU A 5 3.925 -14.839 -15.387 1.00 0.00 C ATOM 64 CG GLU A 5 3.970 -15.825 -14.217 1.00 0.00 C ATOM 65 CD GLU A 5 4.579 -15.138 -12.993 1.00 0.00 C ATOM 66 OE1 GLU A 5 5.136 -14.065 -13.156 1.00 0.00 O ATOM 67 OE2 GLU A 5 4.480 -15.698 -11.914 1.00 0.00 O ATOM 0 HA GLU A 5 2.517 -13.742 -14.178 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.870 -15.381 -16.331 1.00 0.00 H new ATOM 0 HB3 GLU A 5 4.840 -14.247 -15.413 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.965 -16.178 -13.986 1.00 0.00 H new ATOM 0 HG3 GLU A 5 4.561 -16.700 -14.488 1.00 0.00 H new ATOM 74 N ASN A 6 3.614 -12.625 -17.082 1.00 0.00 N ATOM 75 CA ASN A 6 3.912 -11.361 -17.811 1.00 0.00 C ATOM 76 C ASN A 6 2.603 -10.629 -18.119 1.00 0.00 C ATOM 77 O ASN A 6 2.592 -9.448 -18.401 1.00 0.00 O ATOM 78 CB ASN A 6 4.634 -11.686 -19.120 1.00 0.00 C ATOM 79 CG ASN A 6 5.573 -10.533 -19.485 1.00 0.00 C ATOM 80 OD1 ASN A 6 6.439 -10.173 -18.714 1.00 0.00 O ATOM 81 ND2 ASN A 6 5.437 -9.936 -20.639 1.00 0.00 N ATOM 0 H ASN A 6 3.933 -13.477 -17.543 1.00 0.00 H new ATOM 0 HA ASN A 6 4.547 -10.726 -17.193 1.00 0.00 H new ATOM 0 HB2 ASN A 6 5.201 -12.611 -19.015 1.00 0.00 H new ATOM 0 HB3 ASN A 6 3.909 -11.845 -19.918 1.00 0.00 H new ATOM 0 HD21 ASN A 6 6.058 -9.168 -20.892 1.00 0.00 H new ATOM 0 HD22 ASN A 6 4.710 -10.238 -21.287 1.00 0.00 H new ATOM 88 N TYR A 7 1.499 -11.324 -18.072 1.00 0.00 N ATOM 89 CA TYR A 7 0.193 -10.669 -18.364 1.00 0.00 C ATOM 90 C TYR A 7 -0.023 -9.501 -17.399 1.00 0.00 C ATOM 91 O TYR A 7 -0.003 -8.350 -17.788 1.00 0.00 O ATOM 92 CB TYR A 7 -0.935 -11.689 -18.192 1.00 0.00 C ATOM 93 CG TYR A 7 -2.269 -10.981 -18.226 1.00 0.00 C ATOM 94 CD1 TYR A 7 -2.636 -10.228 -19.348 1.00 0.00 C ATOM 95 CD2 TYR A 7 -3.140 -11.082 -17.135 1.00 0.00 C ATOM 96 CE1 TYR A 7 -3.874 -9.575 -19.378 1.00 0.00 C ATOM 97 CE2 TYR A 7 -4.377 -10.429 -17.165 1.00 0.00 C ATOM 98 CZ TYR A 7 -4.745 -9.676 -18.286 1.00 0.00 C ATOM 99 OH TYR A 7 -5.966 -9.034 -18.316 1.00 0.00 O ATOM 0 H TYR A 7 1.445 -12.317 -17.844 1.00 0.00 H new ATOM 0 HA TYR A 7 0.195 -10.295 -19.388 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.888 -12.435 -18.985 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.818 -12.220 -17.247 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -1.964 -10.151 -20.190 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -2.857 -11.664 -16.270 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -4.157 -8.994 -20.243 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -5.048 -10.506 -16.323 1.00 0.00 H new ATOM 0 HH TYR A 7 -5.888 -8.161 -17.877 1.00 0.00 H new ATOM 109 N GLU A 8 -0.229 -9.786 -16.143 1.00 0.00 N ATOM 110 CA GLU A 8 -0.447 -8.691 -15.156 1.00 0.00 C ATOM 111 C GLU A 8 0.740 -7.727 -15.186 1.00 0.00 C ATOM 112 O GLU A 8 0.579 -6.532 -15.345 1.00 0.00 O ATOM 113 CB GLU A 8 -0.583 -9.288 -13.753 1.00 0.00 C ATOM 114 CG GLU A 8 -2.034 -9.156 -13.284 1.00 0.00 C ATOM 115 CD GLU A 8 -2.441 -10.416 -12.516 1.00 0.00 C ATOM 116 OE1 GLU A 8 -1.783 -10.727 -11.537 1.00 0.00 O ATOM 117 OE2 GLU A 8 -3.404 -11.045 -12.919 1.00 0.00 O ATOM 0 H GLU A 8 -0.256 -10.730 -15.757 1.00 0.00 H new ATOM 0 HA GLU A 8 -1.358 -8.150 -15.412 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -0.286 -10.337 -13.761 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.083 -8.773 -13.060 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -2.143 -8.278 -12.647 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -2.692 -9.011 -14.141 1.00 0.00 H new ATOM 124 N LEU A 9 1.933 -8.232 -15.034 1.00 0.00 N ATOM 125 CA LEU A 9 3.128 -7.341 -15.051 1.00 0.00 C ATOM 126 C LEU A 9 3.005 -6.340 -16.202 1.00 0.00 C ATOM 127 O LEU A 9 3.533 -5.248 -16.146 1.00 0.00 O ATOM 128 CB LEU A 9 4.390 -8.185 -15.239 1.00 0.00 C ATOM 129 CG LEU A 9 5.225 -8.141 -13.958 1.00 0.00 C ATOM 130 CD1 LEU A 9 5.867 -9.509 -13.717 1.00 0.00 C ATOM 131 CD2 LEU A 9 6.319 -7.082 -14.100 1.00 0.00 C ATOM 0 H LEU A 9 2.132 -9.223 -14.899 1.00 0.00 H new ATOM 0 HA LEU A 9 3.190 -6.800 -14.107 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.121 -9.214 -15.476 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.972 -7.807 -16.079 1.00 0.00 H new ATOM 0 HG LEU A 9 4.582 -7.890 -13.115 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.462 -9.476 -12.804 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.087 -10.264 -13.615 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.510 -9.763 -14.560 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.915 -7.050 -13.188 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.961 -7.333 -14.944 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.862 -6.107 -14.270 1.00 0.00 H new ATOM 143 N TYR A 10 2.310 -6.703 -17.246 1.00 0.00 N ATOM 144 CA TYR A 10 2.155 -5.767 -18.396 1.00 0.00 C ATOM 145 C TYR A 10 1.129 -4.691 -18.040 1.00 0.00 C ATOM 146 O TYR A 10 1.346 -3.516 -18.256 1.00 0.00 O ATOM 147 CB TYR A 10 1.677 -6.540 -19.626 1.00 0.00 C ATOM 148 CG TYR A 10 1.532 -5.594 -20.794 1.00 0.00 C ATOM 149 CD1 TYR A 10 2.653 -4.919 -21.294 1.00 0.00 C ATOM 150 CD2 TYR A 10 0.276 -5.390 -21.379 1.00 0.00 C ATOM 151 CE1 TYR A 10 2.519 -4.042 -22.376 1.00 0.00 C ATOM 152 CE2 TYR A 10 0.141 -4.513 -22.462 1.00 0.00 C ATOM 153 CZ TYR A 10 1.262 -3.839 -22.961 1.00 0.00 C ATOM 154 OH TYR A 10 1.130 -2.973 -24.028 1.00 0.00 O ATOM 0 H TYR A 10 1.844 -7.604 -17.352 1.00 0.00 H new ATOM 0 HA TYR A 10 3.115 -5.299 -18.614 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.388 -7.330 -19.871 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.723 -7.024 -19.416 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.622 -5.076 -20.844 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -0.589 -5.910 -20.994 1.00 0.00 H new ATOM 0 HE1 TYR A 10 3.384 -3.522 -22.760 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.828 -4.356 -22.912 1.00 0.00 H new ATOM 0 HH TYR A 10 0.193 -2.948 -24.315 1.00 0.00 H new ATOM 164 N GLN A 11 0.010 -5.083 -17.493 1.00 0.00 N ATOM 165 CA GLN A 11 -1.029 -4.079 -17.122 1.00 0.00 C ATOM 166 C GLN A 11 -0.421 -3.050 -16.168 1.00 0.00 C ATOM 167 O GLN A 11 -0.739 -1.878 -16.219 1.00 0.00 O ATOM 168 CB GLN A 11 -2.198 -4.786 -16.432 1.00 0.00 C ATOM 169 CG GLN A 11 -3.119 -5.397 -17.489 1.00 0.00 C ATOM 170 CD GLN A 11 -4.550 -5.451 -16.950 1.00 0.00 C ATOM 171 OE1 GLN A 11 -5.148 -6.505 -16.885 1.00 0.00 O ATOM 172 NE2 GLN A 11 -5.127 -4.347 -16.555 1.00 0.00 N ATOM 0 H GLN A 11 -0.230 -6.053 -17.287 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.388 -3.577 -18.020 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.825 -5.564 -15.766 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.753 -4.078 -15.816 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.085 -4.803 -18.403 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -2.778 -6.400 -17.748 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.624 -3.461 -16.610 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.080 -4.371 -16.192 1.00 0.00 H new ATOM 181 N VAL A 12 0.454 -3.477 -15.298 1.00 0.00 N ATOM 182 CA VAL A 12 1.083 -2.520 -14.344 1.00 0.00 C ATOM 183 C VAL A 12 2.108 -1.661 -15.085 1.00 0.00 C ATOM 184 O VAL A 12 2.402 -0.550 -14.691 1.00 0.00 O ATOM 185 CB VAL A 12 1.784 -3.299 -13.230 1.00 0.00 C ATOM 186 CG1 VAL A 12 2.844 -4.217 -13.838 1.00 0.00 C ATOM 187 CG2 VAL A 12 2.453 -2.315 -12.268 1.00 0.00 C ATOM 0 H VAL A 12 0.760 -4.446 -15.207 1.00 0.00 H new ATOM 0 HA VAL A 12 0.314 -1.879 -13.913 1.00 0.00 H new ATOM 0 HB VAL A 12 1.053 -3.899 -12.689 1.00 0.00 H new ATOM 0 HG11 VAL A 12 3.343 -4.772 -13.044 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.369 -4.916 -14.526 1.00 0.00 H new ATOM 0 HG13 VAL A 12 3.577 -3.618 -14.379 1.00 0.00 H new ATOM 0 HG21 VAL A 12 2.954 -2.867 -11.473 1.00 0.00 H new ATOM 0 HG22 VAL A 12 3.185 -1.716 -12.810 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.698 -1.659 -11.835 1.00 0.00 H new ATOM 197 N GLU A 13 2.656 -2.169 -16.156 1.00 0.00 N ATOM 198 CA GLU A 13 3.663 -1.380 -16.921 1.00 0.00 C ATOM 199 C GLU A 13 2.955 -0.263 -17.689 1.00 0.00 C ATOM 200 O GLU A 13 3.581 0.634 -18.217 1.00 0.00 O ATOM 201 CB GLU A 13 4.390 -2.300 -17.904 1.00 0.00 C ATOM 202 CG GLU A 13 5.459 -3.100 -17.159 1.00 0.00 C ATOM 203 CD GLU A 13 6.834 -2.803 -17.760 1.00 0.00 C ATOM 204 OE1 GLU A 13 6.896 -2.563 -18.954 1.00 0.00 O ATOM 205 OE2 GLU A 13 7.800 -2.821 -17.016 1.00 0.00 O ATOM 0 H GLU A 13 2.450 -3.094 -16.533 1.00 0.00 H new ATOM 0 HA GLU A 13 4.386 -0.944 -16.232 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.679 -2.977 -18.379 1.00 0.00 H new ATOM 0 HB3 GLU A 13 4.849 -1.711 -18.698 1.00 0.00 H new ATOM 0 HG2 GLU A 13 5.450 -2.841 -16.100 1.00 0.00 H new ATOM 0 HG3 GLU A 13 5.243 -4.166 -17.228 1.00 0.00 H new