USER MOD reduce.3.24.130724 H: found=0, std=0, add=56, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 56 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 11 CYS SG : rot 180:sc= 0 USER MOD Set 1.2: A 15 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 ASN : amide:sc= 0.196 K(o=0.2,f=-6.4!) USER MOD Single : A 14 ASN : amide:sc= -1.38! K(o=-1.4!,f=0) USER MOD ----------------------------------------------------------------- ATOM 104 N ASN A 8 -2.372 -2.066 2.922 1.00 0.00 N ATOM 105 CA ASN A 8 -2.693 -3.372 2.346 1.00 0.00 C ATOM 106 C ASN A 8 -1.437 -4.227 2.182 1.00 0.00 C ATOM 107 O ASN A 8 -0.510 -3.851 1.468 1.00 0.00 O ATOM 108 CB ASN A 8 -3.359 -3.187 0.980 1.00 0.00 C ATOM 109 CG ASN A 8 -4.042 -4.442 0.468 1.00 0.00 C ATOM 110 OD1 ASN A 8 -3.427 -5.503 0.360 1.00 0.00 O ATOM 111 ND2 ASN A 8 -5.316 -4.321 0.125 1.00 0.00 N ATOM 0 HA ASN A 8 -3.374 -3.882 3.027 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -4.093 -2.384 1.048 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -2.607 -2.871 0.257 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -5.823 -5.125 -0.244 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -5.789 -3.424 0.230 1.00 0.00 H new ATOM 118 N PRO A 9 -1.396 -5.394 2.845 1.00 0.00 N ATOM 119 CA PRO A 9 -0.250 -6.302 2.773 1.00 0.00 C ATOM 120 C PRO A 9 0.021 -6.782 1.351 1.00 0.00 C ATOM 121 O PRO A 9 1.165 -6.774 0.895 1.00 0.00 O ATOM 122 CB PRO A 9 -0.650 -7.476 3.675 1.00 0.00 C ATOM 123 CG PRO A 9 -2.130 -7.374 3.824 1.00 0.00 C ATOM 124 CD PRO A 9 -2.459 -5.914 3.719 1.00 0.00 C ATOM 0 HA PRO A 9 0.672 -5.812 3.087 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -0.365 -8.429 3.229 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.152 -7.415 4.643 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.640 -7.945 3.048 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.454 -7.779 4.783 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -3.448 -5.754 3.290 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -2.452 -5.428 4.695 1.00 0.00 H new ATOM 132 N ALA A 10 -1.034 -7.186 0.651 1.00 0.00 N ATOM 133 CA ALA A 10 -0.908 -7.659 -0.720 1.00 0.00 C ATOM 134 C ALA A 10 -0.405 -6.541 -1.622 1.00 0.00 C ATOM 135 O ALA A 10 0.514 -6.738 -2.416 1.00 0.00 O ATOM 136 CB ALA A 10 -2.239 -8.195 -1.226 1.00 0.00 C ATOM 0 H ALA A 10 -1.988 -7.195 1.013 1.00 0.00 H new ATOM 0 HA ALA A 10 -0.182 -8.472 -0.739 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.124 -8.544 -2.252 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.561 -9.023 -0.595 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.986 -7.402 -1.194 1.00 0.00 H new ATOM 142 N CYS A 11 -0.999 -5.362 -1.472 1.00 0.00 N ATOM 143 CA CYS A 11 -0.604 -4.199 -2.255 1.00 0.00 C ATOM 144 C CYS A 11 0.855 -3.860 -1.985 1.00 0.00 C ATOM 145 O CYS A 11 1.616 -3.588 -2.908 1.00 0.00 O ATOM 146 CB CYS A 11 -1.497 -3.004 -1.924 1.00 0.00 C ATOM 147 SG CYS A 11 -1.125 -1.492 -2.874 1.00 0.00 S ATOM 0 H CYS A 11 -1.758 -5.187 -0.813 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.721 -4.433 -3.313 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.536 -3.283 -2.102 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.404 -2.781 -0.861 1.00 0.00 H new ATOM 0 HG CYS A 11 -1.940 -0.544 -2.517 1.00 0.00 H new ATOM 152 N ARG A 12 1.236 -3.899 -0.715 1.00 0.00 N ATOM 153 CA ARG A 12 2.610 -3.615 -0.305 1.00 0.00 C ATOM 154 C ARG A 12 3.584 -4.605 -0.944 1.00 0.00 C ATOM 155 O ARG A 12 4.677 -4.226 -1.357 1.00 0.00 O ATOM 156 CB ARG A 12 2.727 -3.676 1.219 1.00 0.00 C ATOM 157 CG ARG A 12 4.119 -3.357 1.738 1.00 0.00 C ATOM 158 CD ARG A 12 4.195 -3.482 3.253 1.00 0.00 C ATOM 159 NE ARG A 12 3.794 -4.812 3.732 1.00 0.00 N ATOM 160 CZ ARG A 12 4.448 -5.950 3.464 1.00 0.00 C ATOM 161 NH1 ARG A 12 5.551 -5.936 2.720 1.00 0.00 N ATOM 162 NH2 ARG A 12 3.994 -7.103 3.947 1.00 0.00 N ATOM 0 H ARG A 12 0.609 -4.126 0.057 1.00 0.00 H new ATOM 0 HA ARG A 12 2.868 -2.612 -0.644 1.00 0.00 H new ATOM 0 HB2 ARG A 12 2.016 -2.976 1.657 1.00 0.00 H new ATOM 0 HB3 ARG A 12 2.442 -4.672 1.557 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.842 -4.032 1.280 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.395 -2.345 1.442 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.214 -3.274 3.580 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.554 -2.727 3.709 1.00 0.00 H new ATOM 0 HE ARG A 12 2.956 -4.873 4.311 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.905 -5.054 2.349 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.043 -6.807 2.521 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.150 -7.119 4.520 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.490 -7.971 3.745 1.00 0.00 H new ATOM 176 N VAL A 13 3.185 -5.870 -1.025 1.00 0.00 N ATOM 177 CA VAL A 13 4.034 -6.901 -1.623 1.00 0.00 C ATOM 178 C VAL A 13 4.150 -6.701 -3.134 1.00 0.00 C ATOM 179 O VAL A 13 5.225 -6.847 -3.711 1.00 0.00 O ATOM 180 CB VAL A 13 3.500 -8.322 -1.325 1.00 0.00 C ATOM 181 CG1 VAL A 13 4.302 -9.378 -2.073 1.00 0.00 C ATOM 182 CG2 VAL A 13 3.534 -8.600 0.170 1.00 0.00 C ATOM 0 H VAL A 13 2.284 -6.208 -0.687 1.00 0.00 H new ATOM 0 HA VAL A 13 5.022 -6.804 -1.173 1.00 0.00 H new ATOM 0 HB VAL A 13 2.467 -8.371 -1.670 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.904 -10.367 -1.844 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.230 -9.197 -3.146 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.346 -9.327 -1.765 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.155 -9.604 0.362 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.560 -8.524 0.531 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.912 -7.872 0.690 1.00 0.00 H new ATOM 192 N ASN A 14 3.035 -6.367 -3.768 1.00 0.00 N ATOM 193 CA ASN A 14 3.003 -6.148 -5.210 1.00 0.00 C ATOM 194 C ASN A 14 3.699 -4.849 -5.578 1.00 0.00 C ATOM 195 O ASN A 14 4.495 -4.800 -6.514 1.00 0.00 O ATOM 196 CB ASN A 14 1.562 -6.086 -5.702 1.00 0.00 C ATOM 197 CG ASN A 14 0.807 -7.397 -5.550 1.00 0.00 C ATOM 198 OD1 ASN A 14 -0.395 -7.462 -5.800 1.00 0.00 O ATOM 199 ND2 ASN A 14 1.500 -8.454 -5.148 1.00 0.00 N ATOM 0 H ASN A 14 2.135 -6.241 -3.305 1.00 0.00 H new ATOM 0 HA ASN A 14 3.523 -6.981 -5.683 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.033 -5.307 -5.153 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.558 -5.795 -6.752 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.037 -9.356 -5.038 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.496 -8.365 -4.949 1.00 0.00 H new ATOM 206 N ASN A 15 3.382 -3.798 -4.836 1.00 0.00 N ATOM 207 CA ASN A 15 3.960 -2.480 -5.073 1.00 0.00 C ATOM 208 C ASN A 15 4.714 -1.982 -3.840 1.00 0.00 C ATOM 209 O ASN A 15 4.149 -1.291 -2.989 1.00 0.00 O ATOM 210 CB ASN A 15 2.857 -1.479 -5.439 1.00 0.00 C ATOM 211 CG ASN A 15 2.056 -1.890 -6.659 1.00 0.00 C ATOM 212 OD1 ASN A 15 2.587 -2.000 -7.761 1.00 0.00 O ATOM 213 ND2 ASN A 15 0.763 -2.117 -6.467 1.00 0.00 N ATOM 0 H ASN A 15 2.723 -3.832 -4.059 1.00 0.00 H new ATOM 0 HA ASN A 15 4.665 -2.565 -5.900 1.00 0.00 H new ATOM 0 HB2 ASN A 15 2.182 -1.366 -4.591 1.00 0.00 H new ATOM 0 HB3 ASN A 15 3.307 -0.503 -5.620 1.00 0.00 H new ATOM 0 HD21 ASN A 15 0.172 -2.394 -7.251 1.00 0.00 H new ATOM 0 HD22 ASN A 15 0.360 -2.015 -5.536 1.00 0.00 H new