USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 99 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 1 ASN :FLIP amide:sc= 0.0863 F(o=-1.3,f=0.086) USER MOD Single : A 1 ASN N :NH3+ -108:sc= 0.478 (180deg=-0.0912) USER MOD Single : A 9 ASN : amide:sc= -5.47! C(o=-5.5!,f=-11!) USER MOD Single : A 13 THR OG1 : rot -85:sc= 0.938 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -9.967 -2.899 -7.254 1.00 0.00 N ATOM 2 CA ASN A 1 -8.517 -2.613 -7.052 1.00 0.00 C ATOM 3 C ASN A 1 -7.837 -3.796 -6.357 1.00 0.00 C ATOM 4 O ASN A 1 -8.487 -4.680 -5.837 1.00 0.00 O ATOM 5 CB ASN A 1 -8.478 -1.373 -6.160 1.00 0.00 C ATOM 6 CG ASN A 1 -9.112 -0.193 -6.899 1.00 0.00 C ATOM 7 OD1 ASN A 1 -10.411 -0.086 -6.940 1.00 0.00 O flip ATOM 8 ND2 ASN A 1 -8.416 0.641 -7.446 1.00 0.00 N flip ATOM 0 H1 ASN A 1 -10.149 -3.073 -8.263 1.00 0.00 H new ATOM 0 H2 ASN A 1 -10.235 -3.740 -6.703 1.00 0.00 H new ATOM 0 H3 ASN A 1 -10.529 -2.084 -6.937 1.00 0.00 H new ATOM 0 HA ASN A 1 -7.992 -2.454 -7.994 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -9.014 -1.564 -5.230 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -7.448 -1.137 -5.892 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -7.400 0.558 -7.414 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -8.848 1.424 -7.937 1.00 0.00 H new ATOM 17 N ASP A 2 -6.533 -3.817 -6.346 1.00 0.00 N ATOM 18 CA ASP A 2 -5.811 -4.942 -5.684 1.00 0.00 C ATOM 19 C ASP A 2 -4.313 -4.635 -5.608 1.00 0.00 C ATOM 20 O ASP A 2 -3.488 -5.396 -6.076 1.00 0.00 O ATOM 21 CB ASP A 2 -6.064 -6.156 -6.578 1.00 0.00 C ATOM 22 CG ASP A 2 -5.449 -7.400 -5.933 1.00 0.00 C ATOM 23 OD1 ASP A 2 -5.476 -7.487 -4.716 1.00 0.00 O ATOM 24 OD2 ASP A 2 -4.963 -8.245 -6.667 1.00 0.00 O ATOM 0 H ASP A 2 -5.936 -3.105 -6.766 1.00 0.00 H new ATOM 0 HA ASP A 2 -6.154 -5.109 -4.663 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -7.135 -6.299 -6.721 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -5.630 -5.992 -7.564 1.00 0.00 H new ATOM 29 N ASP A 3 -3.954 -3.525 -5.023 1.00 0.00 N ATOM 30 CA ASP A 3 -2.509 -3.170 -4.918 1.00 0.00 C ATOM 31 C ASP A 3 -2.190 -2.669 -3.507 1.00 0.00 C ATOM 32 O ASP A 3 -3.028 -2.684 -2.628 1.00 0.00 O ATOM 33 CB ASP A 3 -2.299 -2.056 -5.944 1.00 0.00 C ATOM 34 CG ASP A 3 -0.848 -2.076 -6.429 1.00 0.00 C ATOM 35 OD1 ASP A 3 -0.486 -3.020 -7.113 1.00 0.00 O ATOM 36 OD2 ASP A 3 -0.124 -1.149 -6.109 1.00 0.00 O ATOM 0 H ASP A 3 -4.598 -2.848 -4.613 1.00 0.00 H new ATOM 0 HA ASP A 3 -1.858 -4.024 -5.106 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -2.977 -2.191 -6.787 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -2.532 -1.089 -5.499 1.00 0.00 H new ATOM 41 N CYS A 4 -0.982 -2.223 -3.285 1.00 0.00 N ATOM 42 CA CYS A 4 -0.611 -1.721 -1.931 1.00 0.00 C ATOM 43 C CYS A 4 -0.278 -0.227 -1.994 1.00 0.00 C ATOM 44 O CYS A 4 0.529 0.271 -1.234 1.00 0.00 O ATOM 45 CB CYS A 4 0.625 -2.530 -1.533 1.00 0.00 C ATOM 46 SG CYS A 4 1.897 -2.356 -2.809 1.00 0.00 S ATOM 0 H CYS A 4 -0.238 -2.185 -3.982 1.00 0.00 H new ATOM 0 HA CYS A 4 -1.422 -1.836 -1.211 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.007 -2.182 -0.574 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.361 -3.580 -1.409 1.00 0.00 H new ATOM 51 N GLU A 5 -0.894 0.488 -2.894 1.00 0.00 N ATOM 52 CA GLU A 5 -0.614 1.950 -3.004 1.00 0.00 C ATOM 53 C GLU A 5 -1.601 2.738 -2.148 1.00 0.00 C ATOM 54 O GLU A 5 -1.781 3.927 -2.316 1.00 0.00 O ATOM 55 CB GLU A 5 -0.805 2.279 -4.481 1.00 0.00 C ATOM 56 CG GLU A 5 -0.522 3.764 -4.716 1.00 0.00 C ATOM 57 CD GLU A 5 -0.366 4.023 -6.215 1.00 0.00 C ATOM 58 OE1 GLU A 5 -1.307 3.752 -6.944 1.00 0.00 O ATOM 59 OE2 GLU A 5 0.691 4.488 -6.610 1.00 0.00 O ATOM 0 H GLU A 5 -1.578 0.125 -3.558 1.00 0.00 H new ATOM 0 HA GLU A 5 0.386 2.208 -2.656 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -0.136 1.670 -5.089 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.823 2.039 -4.789 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -1.336 4.368 -4.315 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.385 4.060 -4.189 1.00 0.00 H new ATOM 66 N LEU A 6 -2.237 2.076 -1.232 1.00 0.00 N ATOM 67 CA LEU A 6 -3.220 2.767 -0.350 1.00 0.00 C ATOM 68 C LEU A 6 -3.114 2.230 1.081 1.00 0.00 C ATOM 69 O LEU A 6 -4.075 1.746 1.646 1.00 0.00 O ATOM 70 CB LEU A 6 -4.588 2.438 -0.947 1.00 0.00 C ATOM 71 CG LEU A 6 -5.100 3.642 -1.740 1.00 0.00 C ATOM 72 CD1 LEU A 6 -5.239 3.260 -3.216 1.00 0.00 C ATOM 73 CD2 LEU A 6 -6.463 4.071 -1.196 1.00 0.00 C ATOM 0 H LEU A 6 -2.121 1.079 -1.051 1.00 0.00 H new ATOM 0 HA LEU A 6 -3.046 3.842 -0.300 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -4.513 1.566 -1.597 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.292 2.185 -0.154 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.394 4.466 -1.642 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -5.604 4.118 -3.781 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -4.268 2.955 -3.606 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.944 2.435 -3.313 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -6.827 4.929 -1.762 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.169 3.246 -1.293 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.366 4.344 -0.145 1.00 0.00 H new ATOM 85 N CYS A 7 -1.952 2.312 1.669 1.00 0.00 N ATOM 86 CA CYS A 7 -1.782 1.807 3.062 1.00 0.00 C ATOM 87 C CYS A 7 -0.796 2.694 3.827 1.00 0.00 C ATOM 88 O CYS A 7 -0.759 3.895 3.645 1.00 0.00 O ATOM 89 CB CYS A 7 -1.228 0.390 2.902 1.00 0.00 C ATOM 90 SG CYS A 7 0.480 0.470 2.307 1.00 0.00 S ATOM 0 H CYS A 7 -1.112 2.707 1.245 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.715 1.816 3.626 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.267 -0.137 3.856 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.842 -0.175 2.200 1.00 0.00 H new ATOM 95 N VAL A 8 0.001 2.116 4.683 1.00 0.00 N ATOM 96 CA VAL A 8 0.980 2.933 5.457 1.00 0.00 C ATOM 97 C VAL A 8 2.286 3.078 4.674 1.00 0.00 C ATOM 98 O VAL A 8 3.333 3.331 5.235 1.00 0.00 O ATOM 99 CB VAL A 8 1.214 2.155 6.753 1.00 0.00 C ATOM 100 CG1 VAL A 8 2.170 2.939 7.653 1.00 0.00 C ATOM 101 CG2 VAL A 8 -0.119 1.954 7.476 1.00 0.00 C ATOM 0 H VAL A 8 0.017 1.115 4.880 1.00 0.00 H new ATOM 0 HA VAL A 8 0.613 3.941 5.649 1.00 0.00 H new ATOM 0 HB VAL A 8 1.650 1.184 6.520 1.00 0.00 H new ATOM 0 HG11 VAL A 8 2.337 2.385 8.577 1.00 0.00 H new ATOM 0 HG12 VAL A 8 3.120 3.081 7.138 1.00 0.00 H new ATOM 0 HG13 VAL A 8 1.735 3.911 7.887 1.00 0.00 H new ATOM 0 HG21 VAL A 8 0.048 1.400 8.399 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.556 2.925 7.710 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.800 1.394 6.835 1.00 0.00 H new ATOM 111 N ASN A 9 2.226 2.924 3.383 1.00 0.00 N ATOM 112 CA ASN A 9 3.456 3.053 2.547 1.00 0.00 C ATOM 113 C ASN A 9 3.157 2.629 1.107 1.00 0.00 C ATOM 114 O ASN A 9 2.092 2.127 0.806 1.00 0.00 O ATOM 115 CB ASN A 9 4.477 2.104 3.178 1.00 0.00 C ATOM 116 CG ASN A 9 3.801 0.773 3.513 1.00 0.00 C ATOM 117 OD1 ASN A 9 3.133 0.654 4.522 1.00 0.00 O ATOM 118 ND2 ASN A 9 3.948 -0.241 2.705 1.00 0.00 N ATOM 0 H ASN A 9 1.373 2.713 2.865 1.00 0.00 H new ATOM 0 HA ASN A 9 3.823 4.079 2.514 1.00 0.00 H new ATOM 0 HB2 ASN A 9 5.308 1.939 2.492 1.00 0.00 H new ATOM 0 HB3 ASN A 9 4.893 2.550 4.081 1.00 0.00 H new ATOM 0 HD21 ASN A 9 3.503 -1.133 2.920 1.00 0.00 H new ATOM 0 HD22 ASN A 9 4.508 -0.142 1.858 1.00 0.00 H new ATOM 125 N VAL A 10 4.089 2.825 0.215 1.00 0.00 N ATOM 126 CA VAL A 10 3.856 2.429 -1.203 1.00 0.00 C ATOM 127 C VAL A 10 4.909 1.410 -1.644 1.00 0.00 C ATOM 128 O VAL A 10 5.585 1.591 -2.637 1.00 0.00 O ATOM 129 CB VAL A 10 3.991 3.725 -2.004 1.00 0.00 C ATOM 130 CG1 VAL A 10 3.734 3.436 -3.485 1.00 0.00 C ATOM 131 CG2 VAL A 10 2.970 4.746 -1.498 1.00 0.00 C ATOM 0 H VAL A 10 5.000 3.241 0.406 1.00 0.00 H new ATOM 0 HA VAL A 10 2.882 1.962 -1.349 1.00 0.00 H new ATOM 0 HB VAL A 10 4.997 4.127 -1.881 1.00 0.00 H new ATOM 0 HG11 VAL A 10 3.830 4.358 -4.058 1.00 0.00 H new ATOM 0 HG12 VAL A 10 4.461 2.708 -3.845 1.00 0.00 H new ATOM 0 HG13 VAL A 10 2.728 3.035 -3.608 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.066 5.670 -2.069 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.964 4.346 -1.621 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.152 4.951 -0.443 1.00 0.00 H new ATOM 141 N ALA A 11 5.054 0.339 -0.913 1.00 0.00 N ATOM 142 CA ALA A 11 6.065 -0.692 -1.289 1.00 0.00 C ATOM 143 C ALA A 11 5.530 -2.092 -0.983 1.00 0.00 C ATOM 144 O ALA A 11 6.280 -3.018 -0.749 1.00 0.00 O ATOM 145 CB ALA A 11 7.285 -0.382 -0.423 1.00 0.00 C ATOM 0 H ALA A 11 4.516 0.132 -0.071 1.00 0.00 H new ATOM 0 HA ALA A 11 6.304 -0.670 -2.352 1.00 0.00 H new ATOM 0 HB1 ALA A 11 8.077 -1.099 -0.640 1.00 0.00 H new ATOM 0 HB2 ALA A 11 7.638 0.626 -0.640 1.00 0.00 H new ATOM 0 HB3 ALA A 11 7.011 -0.452 0.630 1.00 0.00 H new ATOM 151 N CYS A 12 4.238 -2.248 -0.983 1.00 0.00 N ATOM 152 CA CYS A 12 3.644 -3.585 -0.693 1.00 0.00 C ATOM 153 C CYS A 12 4.312 -4.206 0.537 1.00 0.00 C ATOM 154 O CYS A 12 4.516 -5.401 0.608 1.00 0.00 O ATOM 155 CB CYS A 12 3.929 -4.422 -1.939 1.00 0.00 C ATOM 156 SG CYS A 12 2.560 -4.241 -3.110 1.00 0.00 S ATOM 0 H CYS A 12 3.564 -1.506 -1.172 1.00 0.00 H new ATOM 0 HA CYS A 12 2.577 -3.525 -0.477 1.00 0.00 H new ATOM 0 HB2 CYS A 12 4.862 -4.100 -2.401 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.053 -5.470 -1.666 1.00 0.00 H new ATOM 161 N THR A 13 4.651 -3.401 1.507 1.00 0.00 N ATOM 162 CA THR A 13 5.301 -3.944 2.734 1.00 0.00 C ATOM 163 C THR A 13 4.941 -3.081 3.945 1.00 0.00 C ATOM 164 O THR A 13 5.386 -1.957 4.072 1.00 0.00 O ATOM 165 CB THR A 13 6.804 -3.874 2.452 1.00 0.00 C ATOM 166 OG1 THR A 13 7.103 -2.650 1.797 1.00 0.00 O ATOM 167 CG2 THR A 13 7.213 -5.045 1.559 1.00 0.00 C ATOM 0 H THR A 13 4.506 -2.391 1.503 1.00 0.00 H new ATOM 0 HA THR A 13 4.977 -4.960 2.959 1.00 0.00 H new ATOM 0 HB THR A 13 7.354 -3.929 3.392 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.966 -2.753 0.832 1.00 0.00 H new ATOM 0 HG21 THR A 13 8.283 -4.994 1.359 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.982 -5.984 2.062 1.00 0.00 H new ATOM 0 HG23 THR A 13 6.665 -4.994 0.618 1.00 0.00 H new ATOM 175 N GLY A 14 4.136 -3.594 4.833 1.00 0.00 N ATOM 176 CA GLY A 14 3.746 -2.800 6.030 1.00 0.00 C ATOM 177 C GLY A 14 2.462 -2.026 5.727 1.00 0.00 C ATOM 178 O GLY A 14 2.291 -0.899 6.145 1.00 0.00 O ATOM 0 H GLY A 14 3.731 -4.529 4.781 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.594 -3.460 6.884 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.545 -2.110 6.299 1.00 0.00 H new ATOM 182 N CYS A 15 1.557 -2.625 5.002 1.00 0.00 N ATOM 183 CA CYS A 15 0.285 -1.926 4.672 1.00 0.00 C ATOM 184 C CYS A 15 -0.819 -2.364 5.633 1.00 0.00 C ATOM 185 O CYS A 15 -1.504 -3.343 5.409 1.00 0.00 O ATOM 186 CB CYS A 15 -0.051 -2.354 3.246 1.00 0.00 C ATOM 187 SG CYS A 15 1.013 -1.464 2.082 1.00 0.00 S ATOM 0 H CYS A 15 1.645 -3.568 4.624 1.00 0.00 H new ATOM 0 HA CYS A 15 0.377 -0.843 4.759 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.090 -3.429 3.135 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.099 -2.146 3.030 1.00 0.00 H new ATOM 192 N LEU A 16 -0.991 -1.646 6.702 1.00 0.00 N ATOM 193 CA LEU A 16 -2.047 -2.010 7.690 1.00 0.00 C ATOM 194 C LEU A 16 -3.430 -1.639 7.147 1.00 0.00 C ATOM 195 O LEU A 16 -3.631 -0.476 6.841 1.00 0.00 O ATOM 196 CB LEU A 16 -1.722 -1.189 8.938 1.00 0.00 C ATOM 197 CG LEU A 16 -1.591 -2.121 10.143 1.00 0.00 C ATOM 198 CD1 LEU A 16 -0.416 -3.077 9.924 1.00 0.00 C ATOM 199 CD2 LEU A 16 -1.346 -1.291 11.405 1.00 0.00 C ATOM 200 OXT LEU A 16 -4.263 -2.525 7.050 1.00 0.00 O ATOM 0 H LEU A 16 -0.445 -0.818 6.939 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.065 -3.079 7.900 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.795 -0.636 8.791 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.507 -0.454 9.117 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.510 -2.696 10.259 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.323 -3.741 10.783 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.591 -3.668 9.025 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.503 -2.503 9.808 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -1.253 -1.955 12.265 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.428 -0.715 11.289 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -2.183 -0.611 11.561 1.00 0.00 H new TER 212 LEU A 16