USER MOD reduce.3.24.130724 H: found=0, std=0, add=82, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 82 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 3 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 5 SER OG : rot 133:sc= -0.428 USER MOD Set 1.3: A 9 GLN : amide:sc= 1.01 K(o=0.58,f=-3.3) USER MOD Single : A 1 SER N :NH3+ 139:sc= 0.0245 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc=0.000572 USER MOD Single : A 4 LYS NZ :NH3+ 152:sc= -0.12 (180deg=-0.823) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -0.502 -8.286 1.727 1.00 0.00 N ATOM 2 CA SER A 1 -1.578 -7.312 2.050 1.00 0.00 C ATOM 3 C SER A 1 -1.001 -5.932 2.346 1.00 0.00 C ATOM 4 O SER A 1 0.078 -5.811 2.927 1.00 0.00 O ATOM 5 CB SER A 1 -2.356 -7.830 3.262 1.00 0.00 C ATOM 6 OG SER A 1 -2.927 -9.100 2.996 1.00 0.00 O ATOM 0 H1 SER A 1 -0.711 -9.197 2.183 1.00 0.00 H new ATOM 0 H2 SER A 1 -0.451 -8.418 0.697 1.00 0.00 H new ATOM 0 H3 SER A 1 0.409 -7.925 2.076 1.00 0.00 H new ATOM 0 HA SER A 1 -2.242 -7.213 1.191 1.00 0.00 H new ATOM 0 HB2 SER A 1 -1.691 -7.900 4.123 1.00 0.00 H new ATOM 0 HB3 SER A 1 -3.142 -7.122 3.523 1.00 0.00 H new ATOM 0 HG SER A 1 -3.417 -9.410 3.786 1.00 0.00 H new ATOM 14 N CYS A 2 -1.727 -4.894 1.944 1.00 0.00 N ATOM 15 CA CYS A 2 -1.288 -3.522 2.167 1.00 0.00 C ATOM 16 C CYS A 2 -2.452 -2.643 2.610 1.00 0.00 C ATOM 17 O CYS A 2 -3.581 -2.814 2.152 1.00 0.00 O ATOM 18 CB CYS A 2 -0.660 -2.951 0.893 1.00 0.00 C ATOM 19 SG CYS A 2 0.560 -4.054 0.108 1.00 0.00 S ATOM 0 H CYS A 2 -2.622 -4.977 1.462 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.541 -3.532 2.960 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.452 -2.733 0.176 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.177 -2.003 1.132 1.00 0.00 H new ATOM 24 N THR A 3 -2.168 -1.701 3.505 1.00 0.00 N ATOM 25 CA THR A 3 -3.193 -0.795 4.011 1.00 0.00 C ATOM 26 C THR A 3 -3.343 0.419 3.099 1.00 0.00 C ATOM 27 O THR A 3 -2.713 0.498 2.044 1.00 0.00 O ATOM 28 CB THR A 3 -2.848 -0.341 5.430 1.00 0.00 C ATOM 29 OG1 THR A 3 -1.763 0.571 5.415 1.00 0.00 O ATOM 30 CG2 THR A 3 -2.474 -1.484 6.349 1.00 0.00 C ATOM 0 H THR A 3 -1.238 -1.546 3.894 1.00 0.00 H new ATOM 0 HA THR A 3 -4.141 -1.333 4.030 1.00 0.00 H new ATOM 0 HB THR A 3 -3.754 0.130 5.811 1.00 0.00 H new ATOM 0 HG1 THR A 3 -1.558 0.851 6.332 1.00 0.00 H new ATOM 0 HG21 THR A 3 -2.241 -1.093 7.339 1.00 0.00 H new ATOM 0 HG22 THR A 3 -3.309 -2.181 6.421 1.00 0.00 H new ATOM 0 HG23 THR A 3 -1.602 -2.002 5.949 1.00 0.00 H new ATOM 38 N LYS A 4 -4.181 1.363 3.513 1.00 0.00 N ATOM 39 CA LYS A 4 -4.414 2.574 2.733 1.00 0.00 C ATOM 40 C LYS A 4 -3.713 3.772 3.366 1.00 0.00 C ATOM 41 O LYS A 4 -4.214 4.895 3.311 1.00 0.00 O ATOM 42 CB LYS A 4 -5.915 2.849 2.616 1.00 0.00 C ATOM 43 CG LYS A 4 -6.574 2.137 1.446 1.00 0.00 C ATOM 44 CD LYS A 4 -6.715 3.054 0.242 1.00 0.00 C ATOM 45 CE LYS A 4 -7.996 3.869 0.311 1.00 0.00 C ATOM 46 NZ LYS A 4 -7.789 5.172 1.000 1.00 0.00 N ATOM 0 H LYS A 4 -4.710 1.314 4.384 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.001 2.420 1.736 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -6.405 2.542 3.540 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -6.072 3.923 2.513 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -5.983 1.263 1.171 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -7.558 1.776 1.746 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -5.858 3.725 0.192 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -6.709 2.460 -0.672 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -8.368 4.047 -0.698 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -8.762 3.298 0.837 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -8.472 5.868 0.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -7.928 5.049 2.023 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -6.822 5.510 0.820 1.00 0.00 H new ATOM 60 N SER A 5 -2.553 3.524 3.964 1.00 0.00 N ATOM 61 CA SER A 5 -1.785 4.585 4.606 1.00 0.00 C ATOM 62 C SER A 5 -1.025 5.409 3.573 1.00 0.00 C ATOM 63 O SER A 5 -0.879 4.998 2.421 1.00 0.00 O ATOM 64 CB SER A 5 -0.807 3.992 5.623 1.00 0.00 C ATOM 65 OG SER A 5 -0.006 2.981 5.034 1.00 0.00 O ATOM 0 H SER A 5 -2.124 2.600 4.018 1.00 0.00 H new ATOM 0 HA SER A 5 -2.484 5.242 5.124 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.168 4.781 6.020 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.361 3.577 6.465 1.00 0.00 H new ATOM 0 HG SER A 5 0.933 3.128 5.272 1.00 0.00 H new ATOM 71 N ILE A 6 -0.546 6.576 3.992 1.00 0.00 N ATOM 72 CA ILE A 6 0.197 7.463 3.104 1.00 0.00 C ATOM 73 C ILE A 6 1.611 7.718 3.641 1.00 0.00 C ATOM 74 O ILE A 6 1.795 8.571 4.509 1.00 0.00 O ATOM 75 CB ILE A 6 -0.525 8.816 2.930 1.00 0.00 C ATOM 76 CG1 ILE A 6 -1.989 8.598 2.542 1.00 0.00 C ATOM 77 CG2 ILE A 6 0.182 9.667 1.883 1.00 0.00 C ATOM 78 CD1 ILE A 6 -2.944 9.557 3.220 1.00 0.00 C ATOM 0 H ILE A 6 -0.659 6.930 4.942 1.00 0.00 H new ATOM 0 HA ILE A 6 0.260 6.966 2.136 1.00 0.00 H new ATOM 0 HB ILE A 6 -0.496 9.345 3.882 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -2.089 8.701 1.462 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.274 7.576 2.792 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -0.341 10.617 1.773 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.209 9.852 2.198 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.184 9.142 0.928 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -3.963 9.344 2.898 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.873 9.438 4.301 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -2.685 10.581 2.950 1.00 0.00 H new ATOM 90 N PRO A 7 2.639 6.989 3.144 1.00 0.00 N ATOM 91 CA PRO A 7 2.493 5.953 2.105 1.00 0.00 C ATOM 92 C PRO A 7 1.845 4.676 2.642 1.00 0.00 C ATOM 93 O PRO A 7 1.668 4.526 3.851 1.00 0.00 O ATOM 94 CB PRO A 7 3.934 5.678 1.679 1.00 0.00 C ATOM 95 CG PRO A 7 4.746 5.995 2.885 1.00 0.00 C ATOM 96 CD PRO A 7 4.044 7.134 3.573 1.00 0.00 C ATOM 0 HA PRO A 7 1.845 6.280 1.292 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.066 4.640 1.373 1.00 0.00 H new ATOM 0 HB3 PRO A 7 4.223 6.300 0.831 1.00 0.00 H new ATOM 0 HG2 PRO A 7 4.821 5.129 3.543 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.763 6.274 2.608 1.00 0.00 H new ATOM 0 HD2 PRO A 7 4.141 7.068 4.657 1.00 0.00 H new ATOM 0 HD3 PRO A 7 4.457 8.098 3.274 1.00 0.00 H new ATOM 104 N PRO A 8 1.479 3.731 1.750 1.00 0.00 N ATOM 105 CA PRO A 8 0.850 2.470 2.157 1.00 0.00 C ATOM 106 C PRO A 8 1.839 1.520 2.824 1.00 0.00 C ATOM 107 O PRO A 8 3.035 1.545 2.530 1.00 0.00 O ATOM 108 CB PRO A 8 0.352 1.881 0.837 1.00 0.00 C ATOM 109 CG PRO A 8 1.273 2.436 -0.193 1.00 0.00 C ATOM 110 CD PRO A 8 1.647 3.813 0.283 1.00 0.00 C ATOM 0 HA PRO A 8 0.062 2.626 2.894 1.00 0.00 H new ATOM 0 HB2 PRO A 8 0.384 0.792 0.852 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -0.681 2.167 0.640 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.157 1.808 -0.304 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.787 2.479 -1.168 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.671 4.067 0.010 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.002 4.577 -0.152 1.00 0.00 H new ATOM 118 N GLN A 9 1.333 0.683 3.724 1.00 0.00 N ATOM 119 CA GLN A 9 2.172 -0.277 4.434 1.00 0.00 C ATOM 120 C GLN A 9 1.769 -1.708 4.095 1.00 0.00 C ATOM 121 O GLN A 9 0.619 -2.102 4.289 1.00 0.00 O ATOM 122 CB GLN A 9 2.073 -0.053 5.944 1.00 0.00 C ATOM 123 CG GLN A 9 3.102 0.933 6.481 1.00 0.00 C ATOM 124 CD GLN A 9 2.472 2.079 7.250 1.00 0.00 C ATOM 125 OE1 GLN A 9 2.011 3.058 6.663 1.00 0.00 O ATOM 126 NE2 GLN A 9 2.450 1.962 8.573 1.00 0.00 N ATOM 0 H GLN A 9 0.346 0.650 3.979 1.00 0.00 H new ATOM 0 HA GLN A 9 3.203 -0.124 4.117 1.00 0.00 H new ATOM 0 HB2 GLN A 9 1.074 0.310 6.185 1.00 0.00 H new ATOM 0 HB3 GLN A 9 2.196 -1.008 6.454 1.00 0.00 H new ATOM 0 HG2 GLN A 9 3.800 0.405 7.131 1.00 0.00 H new ATOM 0 HG3 GLN A 9 3.682 1.334 5.650 1.00 0.00 H new ATOM 0 HE21 GLN A 9 2.844 1.133 9.018 1.00 0.00 H new ATOM 0 HE22 GLN A 9 2.040 2.701 9.144 1.00 0.00 H new ATOM 135 N CYS A 10 2.723 -2.482 3.589 1.00 0.00 N ATOM 136 CA CYS A 10 2.466 -3.871 3.224 1.00 0.00 C ATOM 137 C CYS A 10 3.061 -4.821 4.258 1.00 0.00 C ATOM 138 O CYS A 10 4.180 -4.620 4.730 1.00 0.00 O ATOM 139 CB CYS A 10 3.045 -4.176 1.843 1.00 0.00 C ATOM 140 SG CYS A 10 2.340 -3.163 0.501 1.00 0.00 S ATOM 0 H CYS A 10 3.680 -2.172 3.422 1.00 0.00 H new ATOM 0 HA CYS A 10 1.386 -4.019 3.196 1.00 0.00 H new ATOM 0 HB2 CYS A 10 4.124 -4.023 1.871 1.00 0.00 H new ATOM 0 HB3 CYS A 10 2.878 -5.229 1.615 1.00 0.00 H new ATOM 145 N TYR A 11 2.304 -5.856 4.604 1.00 0.00 N ATOM 146 CA TYR A 11 2.755 -6.839 5.582 1.00 0.00 C ATOM 147 C TYR A 11 3.335 -8.069 4.890 1.00 0.00 C ATOM 148 O TYR A 11 4.570 -8.247 4.938 1.00 0.00 O ATOM 149 CB TYR A 11 1.599 -7.249 6.495 1.00 0.00 C ATOM 150 CG TYR A 11 1.384 -6.310 7.661 1.00 0.00 C ATOM 151 CD1 TYR A 11 1.444 -4.933 7.490 1.00 0.00 C ATOM 152 CD2 TYR A 11 1.121 -6.802 8.933 1.00 0.00 C ATOM 153 CE1 TYR A 11 1.250 -4.072 8.554 1.00 0.00 C ATOM 154 CE2 TYR A 11 0.924 -5.949 10.002 1.00 0.00 C ATOM 155 CZ TYR A 11 0.990 -4.585 9.807 1.00 0.00 C ATOM 156 OH TYR A 11 0.795 -3.732 10.869 1.00 0.00 O ATOM 157 OXT TYR A 11 2.548 -8.845 4.306 1.00 0.00 O ATOM 0 H TYR A 11 1.376 -6.036 4.222 1.00 0.00 H new ATOM 0 HA TYR A 11 3.539 -6.381 6.185 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.683 -7.299 5.907 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.788 -8.252 6.877 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.646 -4.528 6.509 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.070 -7.869 9.089 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.302 -3.004 8.405 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.720 -6.348 10.985 1.00 0.00 H new ATOM 0 HH TYR A 11 0.622 -4.254 11.680 1.00 0.00 H new TER 167 TYR A 11