USER MOD reduce.3.24.130724 H: found=0, std=0, add=87, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 88 hydrogens (9 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 NoAdj-H: A 12 HYP H : A 12 HYP N : A 11 HIS C :(H bumps) USER MOD Set 1.1: A 7 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 8 LYS NZ :NH3+ -162:sc= -0.0316 (180deg=-0.212) USER MOD Single : A 1 ASN : amide:sc= 0.103 K(o=0.1,f=-3.2!) USER MOD Single : A 1 ASN N :NH3+ -143:sc= 0.899 (180deg=0.264) USER MOD Single : A 11 HIS : no HD1:sc= -0.608 K(o=-0.61,f=-1.5) USER MOD Single : A 12 HYP OD1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -7.091 6.602 0.254 1.00 0.00 N ATOM 2 CA ASN A 1 -6.512 7.819 0.877 1.00 0.00 C ATOM 3 C ASN A 1 -5.360 7.439 1.793 1.00 0.00 C ATOM 4 O ASN A 1 -5.416 6.410 2.460 1.00 0.00 O ATOM 5 CB ASN A 1 -7.606 8.551 1.666 1.00 0.00 C ATOM 6 CG ASN A 1 -8.291 7.658 2.684 1.00 0.00 C ATOM 7 OD1 ASN A 1 -8.847 6.620 2.331 1.00 0.00 O ATOM 8 ND2 ASN A 1 -8.261 8.055 3.948 1.00 0.00 N ATOM 0 H1 ASN A 1 -7.370 6.813 -0.725 1.00 0.00 H new ATOM 0 H2 ASN A 1 -6.383 5.841 0.256 1.00 0.00 H new ATOM 0 H3 ASN A 1 -7.926 6.299 0.795 1.00 0.00 H new ATOM 0 HA ASN A 1 -6.127 8.480 0.100 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -7.168 9.408 2.177 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -8.350 8.941 0.971 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -8.710 7.492 4.670 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -7.789 8.924 4.199 1.00 0.00 H new ATOM 17 N GLY A 2 -4.312 8.255 1.805 1.00 0.00 N ATOM 18 CA GLY A 2 -3.158 7.960 2.631 1.00 0.00 C ATOM 19 C GLY A 2 -2.440 6.719 2.149 1.00 0.00 C ATOM 20 O GLY A 2 -2.147 6.593 0.957 1.00 0.00 O ATOM 0 H GLY A 2 -4.242 9.113 1.259 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -2.473 8.807 2.618 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -3.474 7.821 3.665 1.00 0.00 H new ATOM 24 N VAL A 3 -2.177 5.793 3.059 1.00 0.00 N ATOM 25 CA VAL A 3 -1.516 4.557 2.704 1.00 0.00 C ATOM 26 C VAL A 3 -2.510 3.585 2.074 1.00 0.00 C ATOM 27 O VAL A 3 -3.530 3.239 2.668 1.00 0.00 O ATOM 28 CB VAL A 3 -0.835 3.902 3.925 1.00 0.00 C ATOM 29 CG1 VAL A 3 0.408 4.683 4.322 1.00 0.00 C ATOM 30 CG2 VAL A 3 -1.795 3.800 5.104 1.00 0.00 C ATOM 0 H VAL A 3 -2.413 5.879 4.048 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.739 4.797 1.978 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.541 2.891 3.642 1.00 0.00 H new ATOM 0 HG11 VAL A 3 0.876 4.208 5.184 1.00 0.00 H new ATOM 0 HG12 VAL A 3 1.111 4.696 3.489 1.00 0.00 H new ATOM 0 HG13 VAL A 3 0.129 5.705 4.578 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.286 3.335 5.948 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -2.130 4.798 5.387 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.656 3.195 4.821 1.00 0.00 H new ATOM 40 N CYS A 4 -2.212 3.166 0.861 1.00 0.00 N ATOM 41 CA CYS A 4 -3.071 2.250 0.136 1.00 0.00 C ATOM 42 C CYS A 4 -2.398 0.886 0.024 1.00 0.00 C ATOM 43 O CYS A 4 -1.294 0.768 -0.514 1.00 0.00 O ATOM 44 CB CYS A 4 -3.372 2.819 -1.252 1.00 0.00 C ATOM 45 SG CYS A 4 -4.029 4.525 -1.230 1.00 0.00 S ATOM 0 H CYS A 4 -1.374 3.448 0.352 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.010 2.127 0.675 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -2.459 2.800 -1.847 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.091 2.170 -1.751 1.00 0.00 H new ATOM 50 N CYS A 5 -3.052 -0.139 0.544 1.00 0.00 N ATOM 51 CA CYS A 5 -2.503 -1.485 0.504 1.00 0.00 C ATOM 52 C CYS A 5 -2.805 -2.151 -0.834 1.00 0.00 C ATOM 53 O CYS A 5 -3.962 -2.264 -1.233 1.00 0.00 O ATOM 54 CB CYS A 5 -3.062 -2.312 1.662 1.00 0.00 C ATOM 55 SG CYS A 5 -2.803 -1.546 3.298 1.00 0.00 S ATOM 0 H CYS A 5 -3.962 -0.066 0.998 1.00 0.00 H new ATOM 0 HA CYS A 5 -1.420 -1.425 0.611 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -4.130 -2.464 1.506 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.595 -3.297 1.653 1.00 0.00 H new ATOM 60 N GLY A 6 -1.755 -2.576 -1.523 1.00 0.00 N ATOM 61 CA GLY A 6 -1.916 -3.216 -2.812 1.00 0.00 C ATOM 62 C GLY A 6 -1.808 -4.725 -2.728 1.00 0.00 C ATOM 63 O GLY A 6 -2.471 -5.360 -1.908 1.00 0.00 O ATOM 0 H GLY A 6 -0.789 -2.488 -1.209 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.887 -2.947 -3.229 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -1.158 -2.838 -3.499 1.00 0.00 H new ATOM 67 N TYR A 7 -0.962 -5.298 -3.576 1.00 0.00 N ATOM 68 CA TYR A 7 -0.753 -6.736 -3.612 1.00 0.00 C ATOM 69 C TYR A 7 0.115 -7.196 -2.445 1.00 0.00 C ATOM 70 O TYR A 7 1.254 -7.624 -2.628 1.00 0.00 O ATOM 71 CB TYR A 7 -0.130 -7.177 -4.943 1.00 0.00 C ATOM 72 CG TYR A 7 -0.080 -8.681 -5.095 1.00 0.00 C ATOM 73 CD1 TYR A 7 -1.239 -9.442 -5.002 1.00 0.00 C ATOM 74 CD2 TYR A 7 1.125 -9.344 -5.296 1.00 0.00 C ATOM 75 CE1 TYR A 7 -1.199 -10.817 -5.101 1.00 0.00 C ATOM 76 CE2 TYR A 7 1.171 -10.721 -5.407 1.00 0.00 C ATOM 77 CZ TYR A 7 0.006 -11.451 -5.305 1.00 0.00 C ATOM 78 OH TYR A 7 0.047 -12.824 -5.387 1.00 0.00 O ATOM 0 H TYR A 7 -0.405 -4.779 -4.255 1.00 0.00 H new ATOM 0 HA TYR A 7 -1.732 -7.207 -3.521 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -0.704 -6.752 -5.766 1.00 0.00 H new ATOM 0 HB3 TYR A 7 0.880 -6.775 -5.017 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -2.187 -8.948 -4.850 1.00 0.00 H new ATOM 0 HD2 TYR A 7 2.040 -8.774 -5.367 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -2.108 -11.394 -5.019 1.00 0.00 H new ATOM 0 HE2 TYR A 7 2.113 -11.222 -5.573 1.00 0.00 H new ATOM 0 HH TYR A 7 0.971 -13.115 -5.534 1.00 0.00 H new ATOM 88 N LYS A 8 -0.452 -7.096 -1.252 1.00 0.00 N ATOM 89 CA LYS A 8 0.209 -7.496 -0.001 1.00 0.00 C ATOM 90 C LYS A 8 1.275 -6.487 0.427 1.00 0.00 C ATOM 91 O LYS A 8 2.273 -6.856 1.040 1.00 0.00 O ATOM 92 CB LYS A 8 0.845 -8.899 -0.103 1.00 0.00 C ATOM 93 CG LYS A 8 -0.139 -10.069 -0.094 1.00 0.00 C ATOM 94 CD LYS A 8 -0.971 -10.140 -1.366 1.00 0.00 C ATOM 95 CE LYS A 8 -1.574 -11.522 -1.569 1.00 0.00 C ATOM 96 NZ LYS A 8 -0.537 -12.539 -1.909 1.00 0.00 N ATOM 0 H LYS A 8 -1.395 -6.732 -1.115 1.00 0.00 H new ATOM 0 HA LYS A 8 -0.575 -7.524 0.756 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.432 -8.947 -1.020 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.540 -9.025 0.727 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.412 -11.002 0.029 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.803 -9.975 0.766 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.768 -9.398 -1.321 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.347 -9.886 -2.223 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.097 -11.826 -0.662 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.316 -11.480 -2.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.994 -13.373 -2.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.138 -12.133 -2.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.031 -12.822 -1.045 1.00 0.00 H new ATOM 110 N LEU A 9 1.044 -5.213 0.137 1.00 0.00 N ATOM 111 CA LEU A 9 1.981 -4.167 0.533 1.00 0.00 C ATOM 112 C LEU A 9 1.275 -2.816 0.561 1.00 0.00 C ATOM 113 O LEU A 9 0.697 -2.375 -0.434 1.00 0.00 O ATOM 114 CB LEU A 9 3.218 -4.116 -0.388 1.00 0.00 C ATOM 115 CG LEU A 9 3.022 -3.501 -1.782 1.00 0.00 C ATOM 116 CD1 LEU A 9 4.369 -3.159 -2.399 1.00 0.00 C ATOM 117 CD2 LEU A 9 2.260 -4.447 -2.696 1.00 0.00 C ATOM 0 H LEU A 9 0.222 -4.880 -0.367 1.00 0.00 H new ATOM 0 HA LEU A 9 2.339 -4.405 1.535 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.999 -3.554 0.124 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.588 -5.133 -0.515 1.00 0.00 H new ATOM 0 HG LEU A 9 2.436 -2.589 -1.668 1.00 0.00 H new ATOM 0 HD11 LEU A 9 4.217 -2.724 -3.387 1.00 0.00 H new ATOM 0 HD12 LEU A 9 4.889 -2.443 -1.763 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.968 -4.065 -2.490 1.00 0.00 H new ATOM 0 HD21 LEU A 9 2.136 -3.985 -3.676 1.00 0.00 H new ATOM 0 HD22 LEU A 9 2.817 -5.378 -2.801 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.280 -4.657 -2.267 1.00 0.00 H new ATOM 129 N CYS A 10 1.309 -2.171 1.711 1.00 0.00 N ATOM 130 CA CYS A 10 0.665 -0.880 1.877 1.00 0.00 C ATOM 131 C CYS A 10 1.633 0.247 1.538 1.00 0.00 C ATOM 132 O CYS A 10 2.785 0.237 1.966 1.00 0.00 O ATOM 133 CB CYS A 10 0.139 -0.737 3.306 1.00 0.00 C ATOM 134 SG CYS A 10 -0.929 -2.121 3.833 1.00 0.00 S ATOM 0 H CYS A 10 1.777 -2.520 2.547 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.179 -0.816 1.190 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.985 -0.661 3.990 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.421 0.195 3.387 1.00 0.00 H new ATOM 139 N HIS A 11 1.160 1.207 0.758 1.00 0.00 N ATOM 140 CA HIS A 11 1.977 2.343 0.345 1.00 0.00 C ATOM 141 C HIS A 11 1.075 3.502 -0.052 1.00 0.00 C ATOM 142 O HIS A 11 0.011 3.284 -0.622 1.00 0.00 O ATOM 143 CB HIS A 11 2.900 1.957 -0.825 1.00 0.00 C ATOM 144 CG HIS A 11 2.185 1.425 -2.037 1.00 0.00 C ATOM 145 ND1 HIS A 11 1.380 2.202 -2.849 1.00 0.00 N ATOM 146 CD2 HIS A 11 2.153 0.179 -2.566 1.00 0.00 C ATOM 147 CE1 HIS A 11 0.885 1.456 -3.818 1.00 0.00 C ATOM 148 NE2 HIS A 11 1.338 0.225 -3.670 1.00 0.00 N ATOM 0 H HIS A 11 0.207 1.223 0.395 1.00 0.00 H new ATOM 0 HA HIS A 11 2.605 2.647 1.183 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.480 2.832 -1.117 1.00 0.00 H new ATOM 0 HB3 HIS A 11 3.609 1.205 -0.479 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.672 -0.690 -2.189 1.00 0.00 H new ATOM 0 HE1 HIS A 11 0.222 1.795 -4.600 1.00 0.00 H new ATOM 0 HE2 HIS A 11 1.118 -0.564 -4.277 1.00 0.00 H new HETATM 156 N HYP A 12 1.475 4.744 0.248 1.00 0.00 N HETATM 157 CA HYP A 12 0.670 5.920 -0.087 1.00 0.00 C HETATM 158 C HYP A 12 0.285 5.963 -1.562 1.00 0.00 C HETATM 159 O HYP A 12 1.097 5.647 -2.437 1.00 0.00 O HETATM 160 CB HYP A 12 1.570 7.113 0.254 1.00 0.00 C HETATM 161 CG HYP A 12 2.813 6.540 0.861 1.00 0.00 C HETATM 162 CD HYP A 12 2.576 5.091 1.157 1.00 0.00 C HETATM 163 OD1 HYP A 12 3.138 7.184 2.075 1.00 0.00 O HETATM 0 HD23 HYP A 12 2.304 4.931 2.200 1.00 0.00 H new HETATM 0 HD22 HYP A 12 3.464 4.489 0.964 1.00 0.00 H new HETATM 0 HG HYP A 12 3.633 6.679 0.156 1.00 0.00 H new HETATM 0 HD1 HYP A 12 3.953 6.787 2.448 1.00 0.00 H new HETATM 0 HB3 HYP A 12 1.804 7.691 -0.640 1.00 0.00 H new HETATM 0 HB2 HYP A 12 1.073 7.789 0.950 1.00 0.00 H new HETATM 0 HA HYP A 12 -0.272 5.917 0.462 1.00 0.00 H new ATOM 171 N CYS A 13 -0.954 6.350 -1.825 1.00 0.00 N ATOM 172 CA CYS A 13 -1.458 6.446 -3.189 1.00 0.00 C ATOM 173 C CYS A 13 -0.792 7.603 -3.925 1.00 0.00 C ATOM 174 O CYS A 13 -1.029 8.768 -3.610 1.00 0.00 O ATOM 175 CB CYS A 13 -2.978 6.639 -3.192 1.00 0.00 C ATOM 176 SG CYS A 13 -3.955 5.093 -3.178 1.00 0.00 S ATOM 0 H CYS A 13 -1.633 6.604 -1.108 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.220 5.514 -3.702 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -3.255 7.234 -2.322 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -3.254 7.217 -4.074 1.00 0.00 H new HETATM 181 N NH2 A 14 0.048 7.282 -4.898 1.00 0.00 N TER 184 NH2 A 14