USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 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 Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 GLN : amide:sc= -1.47 K(o=-1.5,f=-2.9!) USER MOD Single : A 5 THR OG1 : rot 47:sc= 0.212 USER MOD Single : A 6 THR OG1 : rot 20:sc= 0.817 USER MOD Single : A 9 ASN : amide:sc= -0.159 K(o=-0.16,f=-0.81) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 7.885 3.057 1.662 1.00 1.56 N ATOM 2 CA ALA A 1 8.804 3.089 0.504 1.00 1.52 C ATOM 3 C ALA A 1 8.601 1.866 -0.380 1.00 1.41 C ATOM 4 O ALA A 1 8.146 1.982 -1.519 1.00 1.82 O ATOM 5 CB ALA A 1 10.247 3.174 0.974 1.00 1.85 C ATOM 0 H1 ALA A 1 8.040 3.900 2.252 1.00 1.56 H new ATOM 0 H2 ALA A 1 6.901 3.047 1.324 1.00 1.56 H new ATOM 0 H3 ALA A 1 8.066 2.202 2.226 1.00 1.56 H new ATOM 0 HA ALA A 1 8.579 3.977 -0.087 1.00 1.52 H new ATOM 0 HB1 ALA A 1 10.910 3.197 0.110 1.00 1.85 H new ATOM 0 HB2 ALA A 1 10.385 4.082 1.562 1.00 1.85 H new ATOM 0 HB3 ALA A 1 10.481 2.305 1.588 1.00 1.85 H new ATOM 13 N PHE A 2 8.925 0.691 0.153 1.00 1.39 N ATOM 14 CA PHE A 2 8.751 -0.558 -0.578 1.00 1.50 C ATOM 15 C PHE A 2 7.274 -0.793 -0.866 1.00 1.32 C ATOM 16 O PHE A 2 6.881 -1.041 -2.006 1.00 1.65 O ATOM 17 CB PHE A 2 9.327 -1.729 0.222 1.00 1.72 C ATOM 18 CG PHE A 2 10.807 -1.623 0.471 1.00 1.94 C ATOM 19 CD1 PHE A 2 11.715 -2.129 -0.445 1.00 2.24 C ATOM 20 CD2 PHE A 2 11.290 -1.014 1.621 1.00 2.29 C ATOM 21 CE1 PHE A 2 13.075 -2.033 -0.220 1.00 2.82 C ATOM 22 CE2 PHE A 2 12.650 -0.917 1.850 1.00 2.71 C ATOM 23 CZ PHE A 2 13.543 -1.425 0.928 1.00 2.97 C ATOM 0 H PHE A 2 9.310 0.579 1.091 1.00 1.39 H new ATOM 0 HA PHE A 2 9.288 -0.487 -1.524 1.00 1.50 H new ATOM 0 HB2 PHE A 2 8.810 -1.792 1.180 1.00 1.72 H new ATOM 0 HB3 PHE A 2 9.123 -2.657 -0.312 1.00 1.72 H new ATOM 0 HD1 PHE A 2 11.356 -2.604 -1.346 1.00 2.24 H new ATOM 0 HD2 PHE A 2 10.596 -0.612 2.344 1.00 2.29 H new ATOM 0 HE1 PHE A 2 13.772 -2.433 -0.942 1.00 2.82 H new ATOM 0 HE2 PHE A 2 13.014 -0.444 2.750 1.00 2.71 H new ATOM 0 HZ PHE A 2 14.606 -1.347 1.104 1.00 2.97 H new ATOM 33 N GLN A 3 6.461 -0.698 0.176 1.00 1.01 N ATOM 34 CA GLN A 3 5.018 -0.788 0.023 1.00 1.01 C ATOM 35 C GLN A 3 4.476 0.542 -0.494 1.00 0.79 C ATOM 36 O GLN A 3 4.902 1.609 -0.040 1.00 0.69 O ATOM 37 CB GLN A 3 4.363 -1.177 1.355 1.00 1.10 C ATOM 38 CG GLN A 3 4.697 -0.237 2.502 1.00 1.04 C ATOM 39 CD GLN A 3 4.459 -0.863 3.862 1.00 1.51 C ATOM 40 OE1 GLN A 3 4.564 -2.076 4.026 1.00 2.06 O ATOM 41 NE2 GLN A 3 4.144 -0.039 4.847 1.00 2.12 N ATOM 0 H GLN A 3 6.777 -0.559 1.136 1.00 1.01 H new ATOM 0 HA GLN A 3 4.777 -1.565 -0.702 1.00 1.01 H new ATOM 0 HB2 GLN A 3 3.281 -1.204 1.223 1.00 1.10 H new ATOM 0 HB3 GLN A 3 4.676 -2.186 1.622 1.00 1.10 H new ATOM 0 HG2 GLN A 3 5.741 0.067 2.425 1.00 1.04 H new ATOM 0 HG3 GLN A 3 4.094 0.667 2.412 1.00 1.04 H new ATOM 0 HE21 GLN A 3 4.067 0.962 4.669 1.00 2.12 H new ATOM 0 HE22 GLN A 3 3.978 -0.405 5.785 1.00 2.12 H new ATOM 65 N THR A 5 2.876 3.310 -0.341 1.00 0.94 N ATOM 66 CA THR A 5 2.304 4.377 0.490 1.00 1.16 C ATOM 67 C THR A 5 1.075 3.938 1.287 1.00 1.27 C ATOM 68 O THR A 5 -0.042 3.922 0.769 1.00 2.15 O ATOM 69 CB THR A 5 1.966 5.629 -0.351 1.00 1.66 C ATOM 70 OG1 THR A 5 1.149 5.277 -1.478 1.00 1.97 O ATOM 71 CG2 THR A 5 3.240 6.301 -0.838 1.00 1.90 C ATOM 0 HA THR A 5 3.081 4.627 1.213 1.00 1.16 H new ATOM 0 HB THR A 5 1.415 6.323 0.284 1.00 1.66 H new ATOM 0 HG1 THR A 5 0.416 4.697 -1.183 1.00 1.97 H new ATOM 0 HG21 THR A 5 2.984 7.181 -1.429 1.00 1.90 H new ATOM 0 HG22 THR A 5 3.843 6.602 0.019 1.00 1.90 H new ATOM 0 HG23 THR A 5 3.807 5.603 -1.454 1.00 1.90 H new ATOM 79 N THR A 6 1.296 3.633 2.566 1.00 1.06 N ATOM 80 CA THR A 6 0.242 3.178 3.475 1.00 1.26 C ATOM 81 C THR A 6 -0.619 2.078 2.853 1.00 0.96 C ATOM 82 O THR A 6 -1.697 2.338 2.324 1.00 1.13 O ATOM 83 CB THR A 6 -0.645 4.353 3.959 1.00 1.84 C ATOM 84 OG1 THR A 6 -1.174 5.088 2.844 1.00 2.43 O ATOM 85 CG2 THR A 6 0.158 5.291 4.843 1.00 2.19 C ATOM 0 H THR A 6 2.215 3.695 3.003 1.00 1.06 H new ATOM 0 HA THR A 6 0.746 2.754 4.343 1.00 1.26 H new ATOM 0 HB THR A 6 -1.473 3.934 4.531 1.00 1.84 H new ATOM 0 HG1 THR A 6 -1.137 4.532 2.038 1.00 2.43 H new ATOM 0 HG21 THR A 6 -0.478 6.111 5.175 1.00 2.19 H new ATOM 0 HG22 THR A 6 0.529 4.745 5.710 1.00 2.19 H new ATOM 0 HG23 THR A 6 1.000 5.691 4.279 1.00 2.19 H new ATOM 93 N PRO A 7 -0.146 0.826 2.913 1.00 0.81 N ATOM 94 CA PRO A 7 -0.852 -0.314 2.339 1.00 0.78 C ATOM 95 C PRO A 7 -1.988 -0.792 3.245 1.00 0.74 C ATOM 96 O PRO A 7 -2.470 -0.039 4.094 1.00 1.23 O ATOM 97 CB PRO A 7 0.253 -1.361 2.228 1.00 1.12 C ATOM 98 CG PRO A 7 1.127 -1.081 3.389 1.00 1.14 C ATOM 99 CD PRO A 7 1.114 0.416 3.562 1.00 1.10 C ATOM 0 HA PRO A 7 -1.336 -0.088 1.389 1.00 0.78 H new ATOM 0 HB2 PRO A 7 -0.150 -2.373 2.266 1.00 1.12 H new ATOM 0 HB3 PRO A 7 0.797 -1.270 1.288 1.00 1.12 H new ATOM 0 HG2 PRO A 7 0.759 -1.581 4.285 1.00 1.14 H new ATOM 0 HG3 PRO A 7 2.139 -1.445 3.213 1.00 1.14 H new ATOM 0 HD2 PRO A 7 1.134 0.699 4.615 1.00 1.10 H new ATOM 0 HD3 PRO A 7 1.979 0.882 3.090 1.00 1.10 H new ATOM 107 N GLY A 8 -2.407 -2.036 3.074 1.00 0.74 N ATOM 108 CA GLY A 8 -3.522 -2.544 3.843 1.00 0.79 C ATOM 109 C GLY A 8 -4.839 -1.956 3.384 1.00 0.74 C ATOM 110 O GLY A 8 -5.559 -1.340 4.170 1.00 1.17 O ATOM 0 H GLY A 8 -1.996 -2.701 2.419 1.00 0.74 H new ATOM 0 HA2 GLY A 8 -3.559 -3.630 3.755 1.00 0.79 H new ATOM 0 HA3 GLY A 8 -3.370 -2.315 4.898 1.00 0.79 H new ATOM 114 N ASN A 9 -5.133 -2.136 2.099 1.00 1.05 N ATOM 115 CA ASN A 9 -6.361 -1.630 1.487 1.00 1.38 C ATOM 116 C ASN A 9 -6.564 -0.147 1.795 1.00 1.13 C ATOM 117 O ASN A 9 -7.505 0.237 2.493 1.00 1.89 O ATOM 118 CB ASN A 9 -7.574 -2.449 1.954 1.00 2.39 C ATOM 119 CG ASN A 9 -8.862 -2.042 1.259 1.00 3.21 C ATOM 120 OD1 ASN A 9 -8.855 -1.588 0.112 1.00 3.66 O ATOM 121 ND2 ASN A 9 -9.981 -2.207 1.949 1.00 3.96 N ATOM 0 H ASN A 9 -4.526 -2.638 1.451 1.00 1.05 H new ATOM 0 HA ASN A 9 -6.264 -1.737 0.407 1.00 1.38 H new ATOM 0 HB2 ASN A 9 -7.385 -3.507 1.769 1.00 2.39 H new ATOM 0 HB3 ASN A 9 -7.694 -2.330 3.031 1.00 2.39 H new ATOM 0 HD21 ASN A 9 -10.878 -1.955 1.534 1.00 3.96 H new ATOM 0 HD22 ASN A 9 -9.945 -2.586 2.895 1.00 3.96 H new ATOM 128 N SER A 10 -5.667 0.684 1.292 1.00 0.88 N ATOM 129 CA SER A 10 -5.812 2.122 1.440 1.00 1.64 C ATOM 130 C SER A 10 -5.629 2.838 0.092 1.00 1.50 C ATOM 131 O SER A 10 -6.504 3.600 -0.310 1.00 2.03 O ATOM 132 CB SER A 10 -4.861 2.672 2.514 1.00 2.42 C ATOM 133 OG SER A 10 -5.089 2.039 3.768 1.00 2.86 O ATOM 0 H SER A 10 -4.835 0.390 0.780 1.00 0.88 H new ATOM 0 HA SER A 10 -6.828 2.323 1.779 1.00 1.64 H new ATOM 0 HB2 SER A 10 -3.828 2.514 2.205 1.00 2.42 H new ATOM 0 HB3 SER A 10 -5.003 3.748 2.614 1.00 2.42 H new ATOM 0 HG SER A 10 -4.471 2.404 4.436 1.00 2.86 H new ATOM 154 N GLY A 12 -5.638 1.361 -2.852 1.00 1.50 N ATOM 155 CA GLY A 12 -6.003 0.352 -3.824 1.00 1.81 C ATOM 156 C GLY A 12 -5.126 -0.879 -3.720 1.00 1.34 C ATOM 157 O GLY A 12 -5.458 -1.831 -3.015 1.00 1.56 O ATOM 0 HA2 GLY A 12 -7.045 0.068 -3.678 1.00 1.81 H new ATOM 0 HA3 GLY A 12 -5.924 0.770 -4.828 1.00 1.81 H new ATOM 161 N VAL A 13 -3.980 -0.839 -4.386 1.00 1.06 N ATOM 162 CA VAL A 13 -3.066 -1.976 -4.425 1.00 0.94 C ATOM 163 C VAL A 13 -2.157 -2.014 -3.194 1.00 0.94 C ATOM 164 O VAL A 13 -0.943 -2.208 -3.297 1.00 1.85 O ATOM 165 CB VAL A 13 -2.201 -1.954 -5.705 1.00 1.42 C ATOM 166 CG1 VAL A 13 -3.060 -2.220 -6.930 1.00 2.01 C ATOM 167 CG2 VAL A 13 -1.473 -0.622 -5.845 1.00 1.99 C ATOM 0 H VAL A 13 -3.658 -0.026 -4.911 1.00 1.06 H new ATOM 0 HA VAL A 13 -3.683 -2.875 -4.428 1.00 0.94 H new ATOM 0 HB VAL A 13 -1.454 -2.744 -5.625 1.00 1.42 H new ATOM 0 HG11 VAL A 13 -2.436 -2.201 -7.823 1.00 2.01 H new ATOM 0 HG12 VAL A 13 -3.532 -3.198 -6.838 1.00 2.01 H new ATOM 0 HG13 VAL A 13 -3.829 -1.452 -7.009 1.00 2.01 H new ATOM 0 HG21 VAL A 13 -0.871 -0.630 -6.753 1.00 1.99 H new ATOM 0 HG22 VAL A 13 -2.202 0.187 -5.900 1.00 1.99 H new ATOM 0 HG23 VAL A 13 -0.826 -0.469 -4.982 1.00 1.99 H new ATOM 177 N GLY A 14 -2.754 -1.845 -2.027 1.00 0.93 N ATOM 178 CA GLY A 14 -1.993 -1.855 -0.798 1.00 1.12 C ATOM 179 C GLY A 14 -2.284 -3.082 0.037 1.00 1.65 C ATOM 180 O GLY A 14 -3.444 -3.406 0.278 1.00 2.10 O ATOM 0 H GLY A 14 -3.757 -1.700 -1.908 1.00 0.93 H new ATOM 0 HA2 GLY A 14 -0.929 -1.818 -1.030 1.00 1.12 H new ATOM 0 HA3 GLY A 14 -2.225 -0.960 -0.221 1.00 1.12 H new ATOM 184 N HIS A 15 -1.237 -3.757 0.487 1.00 1.91 N ATOM 185 CA HIS A 15 -1.379 -4.975 1.276 1.00 2.63 C ATOM 186 C HIS A 15 -0.307 -5.017 2.356 1.00 2.88 C ATOM 187 O HIS A 15 -0.556 -4.514 3.469 1.00 3.11 O ATOM 188 CB HIS A 15 -1.267 -6.229 0.391 1.00 3.38 C ATOM 189 CG HIS A 15 -2.437 -6.456 -0.520 1.00 4.23 C ATOM 190 ND1 HIS A 15 -3.522 -7.227 -0.169 1.00 4.85 N ATOM 191 CD2 HIS A 15 -2.681 -6.022 -1.780 1.00 4.97 C ATOM 192 CE1 HIS A 15 -4.382 -7.257 -1.169 1.00 5.75 C ATOM 193 NE2 HIS A 15 -3.896 -6.535 -2.160 1.00 5.86 N ATOM 194 OXT HIS A 15 0.794 -5.531 2.078 1.00 3.39 O ATOM 0 H HIS A 15 -0.270 -3.480 0.318 1.00 1.91 H new ATOM 0 HA HIS A 15 -2.367 -4.967 1.736 1.00 2.63 H new ATOM 0 HB2 HIS A 15 -0.363 -6.152 -0.213 1.00 3.38 H new ATOM 0 HB3 HIS A 15 -1.148 -7.102 1.033 1.00 3.38 H new ATOM 0 HD2 HIS A 15 -2.039 -5.390 -2.375 1.00 4.97 H new ATOM 0 HE1 HIS A 15 -5.325 -7.784 -1.175 1.00 5.75 H new ATOM 0 HE2 HIS A 15 -4.349 -6.383 -3.061 1.00 5.86 H new