USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 96 hydrogens (14 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 4 HZP HN : A 4 HZP N : A 3 GLN C :(H bumps) USER MOD NoAdj-H: A 11 HZP HN : A 11 HZP N : A 10 SER C :(H bumps) USER MOD Set 1.1: A 5 THR OG1 : rot -11:sc= 1.08 USER MOD Set 1.2: A 11 HZP OD1 : rot -133:sc= 0.0693 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= -1.91! C(o=-1.9!,f=-6!) USER MOD Single : A 4 HZP OD1 : rot -150:sc= 1.89 USER MOD Single : A 6 THR OG1 : rot 40:sc= 0.0453 USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 SER OG : rot -97:sc= -2.59! USER MOD Single : A 15 HIS : no HD1:sc= -0.0176 X(o=-0.018,f=-0.018) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 7.980 3.856 -0.994 1.00 1.56 N ATOM 2 CA ALA A 1 9.139 2.967 -0.757 1.00 1.52 C ATOM 3 C ALA A 1 8.891 1.580 -1.340 1.00 1.41 C ATOM 4 O ALA A 1 9.501 1.203 -2.341 1.00 1.82 O ATOM 5 CB ALA A 1 9.439 2.866 0.731 1.00 1.85 C ATOM 0 H1 ALA A 1 8.173 4.794 -0.588 1.00 1.56 H new ATOM 0 H2 ALA A 1 7.817 3.948 -2.017 1.00 1.56 H new ATOM 0 H3 ALA A 1 7.134 3.451 -0.544 1.00 1.56 H new ATOM 0 HA ALA A 1 10.003 3.400 -1.260 1.00 1.52 H new ATOM 0 HB1 ALA A 1 10.294 2.208 0.886 1.00 1.85 H new ATOM 0 HB2 ALA A 1 9.667 3.857 1.124 1.00 1.85 H new ATOM 0 HB3 ALA A 1 8.571 2.461 1.251 1.00 1.85 H new ATOM 13 N PHE A 2 7.999 0.822 -0.714 1.00 1.39 N ATOM 14 CA PHE A 2 7.675 -0.517 -1.186 1.00 1.50 C ATOM 15 C PHE A 2 6.237 -0.558 -1.678 1.00 1.32 C ATOM 16 O PHE A 2 5.977 -0.627 -2.880 1.00 1.65 O ATOM 17 CB PHE A 2 7.878 -1.551 -0.073 1.00 1.72 C ATOM 18 CG PHE A 2 9.279 -1.603 0.467 1.00 1.94 C ATOM 19 CD1 PHE A 2 10.257 -2.341 -0.179 1.00 2.24 C ATOM 20 CD2 PHE A 2 9.616 -0.911 1.617 1.00 2.29 C ATOM 21 CE1 PHE A 2 11.547 -2.387 0.314 1.00 2.82 C ATOM 22 CE2 PHE A 2 10.904 -0.954 2.115 1.00 2.71 C ATOM 23 CZ PHE A 2 11.866 -1.705 1.470 1.00 2.97 C ATOM 0 H PHE A 2 7.488 1.112 0.120 1.00 1.39 H new ATOM 0 HA PHE A 2 8.345 -0.764 -2.010 1.00 1.50 H new ATOM 0 HB2 PHE A 2 7.193 -1.328 0.745 1.00 1.72 H new ATOM 0 HB3 PHE A 2 7.610 -2.536 -0.454 1.00 1.72 H new ATOM 0 HD1 PHE A 2 10.009 -2.886 -1.078 1.00 2.24 H new ATOM 0 HD2 PHE A 2 8.864 -0.331 2.131 1.00 2.29 H new ATOM 0 HE1 PHE A 2 12.304 -2.956 -0.205 1.00 2.82 H new ATOM 0 HE2 PHE A 2 11.158 -0.401 3.007 1.00 2.71 H new ATOM 0 HZ PHE A 2 12.868 -1.759 1.870 1.00 2.97 H new ATOM 33 N GLN A 3 5.309 -0.508 -0.738 1.00 1.01 N ATOM 34 CA GLN A 3 3.897 -0.452 -1.046 1.00 1.01 C ATOM 35 C GLN A 3 3.424 0.993 -0.997 1.00 0.79 C ATOM 36 O GLN A 3 3.946 1.787 -0.219 1.00 0.69 O ATOM 37 CB GLN A 3 3.094 -1.308 -0.057 1.00 1.10 C ATOM 38 CG GLN A 3 3.256 -0.934 1.414 1.00 1.04 C ATOM 39 CD GLN A 3 4.648 -1.182 1.972 1.00 1.51 C ATOM 40 OE1 GLN A 3 5.503 -0.296 1.959 1.00 2.06 O ATOM 41 NE2 GLN A 3 4.888 -2.388 2.458 1.00 2.12 N ATOM 0 H GLN A 3 5.517 -0.505 0.261 1.00 1.01 H new ATOM 0 HA GLN A 3 3.737 -0.850 -2.048 1.00 1.01 H new ATOM 0 HB2 GLN A 3 2.038 -1.240 -0.318 1.00 1.10 H new ATOM 0 HB3 GLN A 3 3.387 -2.350 -0.184 1.00 1.10 H new ATOM 0 HG2 GLN A 3 3.010 0.121 1.538 1.00 1.04 H new ATOM 0 HG3 GLN A 3 2.535 -1.501 2.003 1.00 1.04 H new ATOM 0 HE21 GLN A 3 4.154 -3.096 2.451 1.00 2.12 H new ATOM 0 HE22 GLN A 3 5.807 -2.610 2.840 1.00 2.12 H new HETATM 50 N HZP A 4 2.460 1.361 -1.857 1.00 0.94 N HETATM 51 CA HZP A 4 1.907 2.719 -1.886 1.00 0.99 C HETATM 52 C HZP A 4 1.243 3.108 -0.565 1.00 1.07 C HETATM 53 O HZP A 4 0.041 2.909 -0.380 1.00 1.40 O HETATM 54 CB HZP A 4 0.880 2.685 -3.022 1.00 1.29 C HETATM 55 CG HZP A 4 0.625 1.234 -3.301 1.00 1.42 C HETATM 56 CD HZP A 4 1.861 0.491 -2.886 1.00 1.26 C HETATM 57 OD1 HZP A 4 -0.514 0.782 -2.559 1.00 1.59 O HETATM 0 HOD1 HZP A 4 -0.413 -0.171 -2.353 1.00 1.59 H new HETATM 0 HG HZP A 4 0.411 1.065 -4.356 1.00 1.42 H new HETATM 0 HDA HZP A 4 2.538 0.339 -3.726 1.00 1.26 H new HETATM 0 HD HZP A 4 1.621 -0.495 -2.487 1.00 1.26 H new HETATM 0 HBA HZP A 4 -0.039 3.195 -2.733 1.00 1.29 H new HETATM 0 HB HZP A 4 1.261 3.192 -3.908 1.00 1.29 H new HETATM 0 HA HZP A 4 2.688 3.464 -2.039 1.00 0.99 H new ATOM 65 N THR A 5 2.067 3.642 0.339 1.00 0.94 N ATOM 66 CA THR A 5 1.665 4.138 1.662 1.00 1.16 C ATOM 67 C THR A 5 1.266 2.997 2.597 1.00 1.27 C ATOM 68 O THR A 5 1.481 1.827 2.278 1.00 2.15 O ATOM 69 CB THR A 5 0.543 5.211 1.610 1.00 1.66 C ATOM 70 OG1 THR A 5 -0.719 4.633 1.256 1.00 1.97 O ATOM 71 CG2 THR A 5 0.890 6.312 0.618 1.00 1.90 C ATOM 0 H THR A 5 3.067 3.746 0.167 1.00 0.94 H new ATOM 0 HA THR A 5 2.551 4.629 2.064 1.00 1.16 H new ATOM 0 HB THR A 5 0.463 5.639 2.609 1.00 1.66 H new ATOM 0 HG1 THR A 5 -0.582 3.714 0.943 1.00 1.97 H new ATOM 0 HG21 THR A 5 0.089 7.051 0.600 1.00 1.90 H new ATOM 0 HG22 THR A 5 1.821 6.793 0.919 1.00 1.90 H new ATOM 0 HG23 THR A 5 1.009 5.882 -0.376 1.00 1.90 H new ATOM 79 N THR A 6 0.712 3.349 3.754 1.00 1.06 N ATOM 80 CA THR A 6 0.338 2.374 4.775 1.00 1.26 C ATOM 81 C THR A 6 -0.508 1.238 4.201 1.00 0.96 C ATOM 82 O THR A 6 -1.542 1.477 3.573 1.00 1.13 O ATOM 83 CB THR A 6 -0.440 3.055 5.921 1.00 1.84 C ATOM 84 OG1 THR A 6 -1.470 3.900 5.387 1.00 2.43 O ATOM 85 CG2 THR A 6 0.494 3.878 6.795 1.00 2.19 C ATOM 0 H THR A 6 0.510 4.315 4.010 1.00 1.06 H new ATOM 0 HA THR A 6 1.266 1.951 5.160 1.00 1.26 H new ATOM 0 HB THR A 6 -0.894 2.275 6.533 1.00 1.84 H new ATOM 0 HG1 THR A 6 -1.894 3.456 4.624 1.00 2.43 H new ATOM 0 HG21 THR A 6 -0.077 4.348 7.596 1.00 2.19 H new ATOM 0 HG22 THR A 6 1.256 3.228 7.226 1.00 2.19 H new ATOM 0 HG23 THR A 6 0.973 4.648 6.191 1.00 2.19 H new ATOM 93 N PRO A 7 -0.052 -0.016 4.383 1.00 0.81 N ATOM 94 CA PRO A 7 -0.796 -1.208 3.959 1.00 0.78 C ATOM 95 C PRO A 7 -2.195 -1.266 4.558 1.00 0.74 C ATOM 96 O PRO A 7 -2.463 -0.673 5.606 1.00 1.23 O ATOM 97 CB PRO A 7 0.048 -2.367 4.490 1.00 1.12 C ATOM 98 CG PRO A 7 1.420 -1.812 4.599 1.00 1.14 C ATOM 99 CD PRO A 7 1.247 -0.368 4.982 1.00 1.10 C ATOM 0 HA PRO A 7 -0.943 -1.225 2.879 1.00 0.78 H new ATOM 0 HB2 PRO A 7 -0.318 -2.713 5.457 1.00 1.12 H new ATOM 0 HB3 PRO A 7 0.019 -3.221 3.814 1.00 1.12 H new ATOM 0 HG2 PRO A 7 2.001 -2.349 5.349 1.00 1.14 H new ATOM 0 HG3 PRO A 7 1.956 -1.905 3.654 1.00 1.14 H new ATOM 0 HD2 PRO A 7 1.241 -0.236 6.064 1.00 1.10 H new ATOM 0 HD3 PRO A 7 2.053 0.252 4.590 1.00 1.10 H new ATOM 107 N GLY A 8 -3.077 -1.995 3.895 1.00 0.74 N ATOM 108 CA GLY A 8 -4.451 -2.078 4.334 1.00 0.79 C ATOM 109 C GLY A 8 -5.323 -1.084 3.606 1.00 0.74 C ATOM 110 O GLY A 8 -5.568 0.018 4.108 1.00 1.17 O ATOM 0 H GLY A 8 -2.863 -2.534 3.056 1.00 0.74 H new ATOM 0 HA2 GLY A 8 -4.828 -3.087 4.166 1.00 0.79 H new ATOM 0 HA3 GLY A 8 -4.504 -1.893 5.407 1.00 0.79 H new ATOM 114 N ASN A 9 -5.760 -1.461 2.404 1.00 1.05 N ATOM 115 CA ASN A 9 -6.616 -0.612 1.577 1.00 1.38 C ATOM 116 C ASN A 9 -5.825 0.588 1.082 1.00 1.13 C ATOM 117 O ASN A 9 -6.302 1.724 1.093 1.00 1.89 O ATOM 118 CB ASN A 9 -7.870 -0.151 2.338 1.00 2.39 C ATOM 119 CG ASN A 9 -8.834 -1.283 2.640 1.00 3.21 C ATOM 120 OD1 ASN A 9 -9.711 -1.598 1.834 1.00 3.66 O ATOM 121 ND2 ASN A 9 -8.694 -1.894 3.808 1.00 3.96 N ATOM 0 H ASN A 9 -5.532 -2.359 1.978 1.00 1.05 H new ATOM 0 HA ASN A 9 -6.953 -1.202 0.724 1.00 1.38 H new ATOM 0 HB2 ASN A 9 -7.567 0.319 3.273 1.00 2.39 H new ATOM 0 HB3 ASN A 9 -8.385 0.609 1.751 1.00 2.39 H new ATOM 0 HD21 ASN A 9 -9.325 -2.653 4.065 1.00 3.96 H new ATOM 0 HD22 ASN A 9 -7.955 -1.605 4.449 1.00 3.96 H new ATOM 128 N SER A 10 -4.601 0.316 0.664 1.00 0.88 N ATOM 129 CA SER A 10 -3.705 1.342 0.167 1.00 1.64 C ATOM 130 C SER A 10 -4.095 1.748 -1.250 1.00 1.50 C ATOM 131 O SER A 10 -4.626 0.931 -2.008 1.00 2.03 O ATOM 132 CB SER A 10 -2.275 0.806 0.176 1.00 2.42 C ATOM 133 OG SER A 10 -1.999 0.123 1.386 1.00 2.86 O ATOM 0 H SER A 10 -4.202 -0.623 0.660 1.00 0.88 H new ATOM 0 HA SER A 10 -3.774 2.219 0.810 1.00 1.64 H new ATOM 0 HB2 SER A 10 -2.130 0.132 -0.668 1.00 2.42 H new ATOM 0 HB3 SER A 10 -1.573 1.630 0.050 1.00 2.42 H new ATOM 0 HG SER A 10 -1.533 0.726 2.003 1.00 2.86 H new HETATM 139 N HZP A 11 -3.865 3.023 -1.610 1.00 1.06 N HETATM 140 CA HZP A 11 -4.095 3.523 -2.973 1.00 1.03 C HETATM 141 C HZP A 11 -3.278 2.752 -4.006 1.00 1.12 C HETATM 142 O HZP A 11 -2.125 3.087 -4.278 1.00 1.52 O HETATM 143 CB HZP A 11 -3.627 4.983 -2.914 1.00 1.13 C HETATM 144 CG HZP A 11 -2.831 5.109 -1.657 1.00 1.27 C HETATM 145 CD HZP A 11 -3.387 4.084 -0.711 1.00 1.22 C HETATM 146 OD1 HZP A 11 -1.454 4.845 -1.920 1.00 1.41 O HETATM 0 HOD1 HZP A 11 -1.106 4.224 -1.247 1.00 1.41 H new HETATM 0 HG HZP A 11 -2.896 6.114 -1.239 1.00 1.27 H new HETATM 0 HDA HZP A 11 -4.195 4.492 -0.104 1.00 1.22 H new HETATM 0 HD HZP A 11 -2.626 3.716 -0.023 1.00 1.22 H new HETATM 0 HBA HZP A 11 -3.023 5.235 -3.786 1.00 1.13 H new HETATM 0 HB HZP A 11 -4.477 5.665 -2.908 1.00 1.13 H new HETATM 0 HA HZP A 11 -5.136 3.412 -3.275 1.00 1.03 H new ATOM 154 N GLY A 12 -3.882 1.721 -4.574 1.00 1.50 N ATOM 155 CA GLY A 12 -3.182 0.871 -5.512 1.00 1.81 C ATOM 156 C GLY A 12 -3.212 -0.577 -5.072 1.00 1.34 C ATOM 157 O GLY A 12 -3.903 -1.400 -5.673 1.00 1.56 O ATOM 0 H GLY A 12 -4.852 1.456 -4.400 1.00 1.50 H new ATOM 0 HA2 GLY A 12 -3.637 0.963 -6.498 1.00 1.81 H new ATOM 0 HA3 GLY A 12 -2.148 1.203 -5.605 1.00 1.81 H new ATOM 161 N VAL A 13 -2.473 -0.881 -4.012 1.00 1.06 N ATOM 162 CA VAL A 13 -2.441 -2.227 -3.450 1.00 0.94 C ATOM 163 C VAL A 13 -1.813 -2.210 -2.051 1.00 0.94 C ATOM 164 O VAL A 13 -0.686 -1.746 -1.865 1.00 1.85 O ATOM 165 CB VAL A 13 -1.684 -3.219 -4.374 1.00 1.42 C ATOM 166 CG1 VAL A 13 -0.260 -2.751 -4.652 1.00 2.01 C ATOM 167 CG2 VAL A 13 -1.686 -4.621 -3.777 1.00 1.99 C ATOM 0 H VAL A 13 -1.884 -0.209 -3.521 1.00 1.06 H new ATOM 0 HA VAL A 13 -3.471 -2.574 -3.370 1.00 0.94 H new ATOM 0 HB VAL A 13 -2.212 -3.250 -5.327 1.00 1.42 H new ATOM 0 HG11 VAL A 13 0.239 -3.470 -5.302 1.00 2.01 H new ATOM 0 HG12 VAL A 13 -0.286 -1.777 -5.141 1.00 2.01 H new ATOM 0 HG13 VAL A 13 0.287 -2.671 -3.712 1.00 2.01 H new ATOM 0 HG21 VAL A 13 -1.150 -5.300 -4.441 1.00 1.99 H new ATOM 0 HG22 VAL A 13 -1.196 -4.603 -2.804 1.00 1.99 H new ATOM 0 HG23 VAL A 13 -2.714 -4.965 -3.659 1.00 1.99 H new ATOM 177 N GLY A 14 -2.561 -2.681 -1.062 1.00 0.93 N ATOM 178 CA GLY A 14 -2.065 -2.687 0.298 1.00 1.12 C ATOM 179 C GLY A 14 -2.801 -3.660 1.187 1.00 1.65 C ATOM 180 O GLY A 14 -4.029 -3.712 1.174 1.00 2.10 O ATOM 0 H GLY A 14 -3.501 -3.058 -1.178 1.00 0.93 H new ATOM 0 HA2 GLY A 14 -1.005 -2.939 0.292 1.00 1.12 H new ATOM 0 HA3 GLY A 14 -2.152 -1.684 0.716 1.00 1.12 H new ATOM 184 N HIS A 15 -2.051 -4.415 1.978 1.00 1.91 N ATOM 185 CA HIS A 15 -2.632 -5.366 2.919 1.00 2.63 C ATOM 186 C HIS A 15 -1.785 -5.427 4.180 1.00 2.88 C ATOM 187 O HIS A 15 -0.624 -5.870 4.092 1.00 3.11 O ATOM 188 CB HIS A 15 -2.750 -6.765 2.300 1.00 3.38 C ATOM 189 CG HIS A 15 -3.788 -6.871 1.223 1.00 4.23 C ATOM 190 ND1 HIS A 15 -3.494 -6.754 -0.117 1.00 4.85 N ATOM 191 CD2 HIS A 15 -5.122 -7.089 1.293 1.00 4.97 C ATOM 192 CE1 HIS A 15 -4.599 -6.892 -0.823 1.00 5.75 C ATOM 193 NE2 HIS A 15 -5.603 -7.098 0.007 1.00 5.86 N ATOM 194 OXT HIS A 15 -2.277 -5.026 5.251 1.00 3.39 O ATOM 0 H HIS A 15 -1.031 -4.387 1.987 1.00 1.91 H new ATOM 0 HA HIS A 15 -3.636 -5.023 3.169 1.00 2.63 H new ATOM 0 HB2 HIS A 15 -1.783 -7.051 1.887 1.00 3.38 H new ATOM 0 HB3 HIS A 15 -2.984 -7.481 3.088 1.00 3.38 H new ATOM 0 HD2 HIS A 15 -5.701 -7.230 2.194 1.00 4.97 H new ATOM 0 HE1 HIS A 15 -4.670 -6.844 -1.900 1.00 5.75 H new ATOM 0 HE2 HIS A 15 -6.576 -7.241 -0.262 1.00 5.86 H new TER 203 HIS A 15