USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 85 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 8 GLN : amide:sc= 0.559 K(o=0.56,f=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= -0.125 X(o=-0.12,f=0) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 62 N GLY A 5 5.651 5.419 2.102 1.00 0.00 N ATOM 63 CA GLY A 5 5.497 5.887 3.495 1.00 0.00 C ATOM 64 C GLY A 5 4.078 6.322 3.886 1.00 0.00 C ATOM 65 O GLY A 5 3.787 6.431 5.077 1.00 0.00 O ATOM 0 HA2 GLY A 5 5.813 5.089 4.166 1.00 0.00 H new ATOM 0 HA3 GLY A 5 6.174 6.726 3.656 1.00 0.00 H new ATOM 69 N VAL A 6 3.196 6.571 2.910 1.00 0.00 N ATOM 70 CA VAL A 6 1.833 7.117 3.131 1.00 0.00 C ATOM 71 C VAL A 6 0.878 6.122 3.807 1.00 0.00 C ATOM 72 O VAL A 6 -0.008 6.512 4.568 1.00 0.00 O ATOM 73 CB VAL A 6 1.244 7.626 1.793 1.00 0.00 C ATOM 74 CG1 VAL A 6 0.542 6.562 0.931 1.00 0.00 C ATOM 75 CG2 VAL A 6 0.315 8.828 2.024 1.00 0.00 C ATOM 0 H VAL A 6 3.404 6.399 1.926 1.00 0.00 H new ATOM 0 HA VAL A 6 1.935 7.950 3.826 1.00 0.00 H new ATOM 0 HB VAL A 6 2.114 7.930 1.212 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.166 7.023 0.018 1.00 0.00 H new ATOM 0 HG12 VAL A 6 1.252 5.775 0.675 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -0.290 6.132 1.489 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -0.086 9.167 1.069 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -0.506 8.533 2.678 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.877 9.638 2.490 1.00 0.00 H new ATOM 85 N GLY A 7 1.076 4.833 3.519 1.00 0.00 N ATOM 86 CA GLY A 7 0.316 3.691 4.050 1.00 0.00 C ATOM 87 C GLY A 7 -0.609 3.084 2.996 1.00 0.00 C ATOM 88 O GLY A 7 -0.367 1.963 2.554 1.00 0.00 O ATOM 0 H GLY A 7 1.810 4.539 2.875 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.008 2.929 4.408 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.274 4.014 4.908 1.00 0.00 H new ATOM 92 N GLN A 8 -1.630 3.839 2.578 1.00 0.00 N ATOM 93 CA GLN A 8 -2.579 3.553 1.484 1.00 0.00 C ATOM 94 C GLN A 8 -3.387 4.823 1.142 1.00 0.00 C ATOM 95 O GLN A 8 -4.449 5.075 1.710 1.00 0.00 O ATOM 96 CB GLN A 8 -3.506 2.344 1.789 1.00 0.00 C ATOM 97 CG GLN A 8 -3.015 0.989 1.235 1.00 0.00 C ATOM 98 CD GLN A 8 -3.125 -0.141 2.264 1.00 0.00 C ATOM 99 OE1 GLN A 8 -4.105 -0.874 2.328 1.00 0.00 O ATOM 100 NE2 GLN A 8 -2.127 -0.320 3.108 1.00 0.00 N ATOM 0 H GLN A 8 -1.834 4.733 3.025 1.00 0.00 H new ATOM 0 HA GLN A 8 -1.996 3.262 0.610 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -3.621 2.257 2.869 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.494 2.551 1.378 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -3.598 0.729 0.351 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -1.977 1.085 0.916 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -1.307 0.285 3.063 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -2.176 -1.063 3.805 1.00 0.00 H new ATOM 107 N SER A 9 -2.883 5.617 0.186 1.00 0.00 N ATOM 108 CA SER A 9 -3.559 6.813 -0.367 1.00 0.00 C ATOM 109 C SER A 9 -3.384 6.914 -1.903 1.00 0.00 C ATOM 110 O SER A 9 -3.411 8.007 -2.477 1.00 0.00 O ATOM 111 CB SER A 9 -3.050 8.094 0.327 1.00 0.00 C ATOM 112 OG SER A 9 -3.283 8.095 1.732 1.00 0.00 O ATOM 0 H SER A 9 -1.971 5.446 -0.239 1.00 0.00 H new ATOM 0 HA SER A 9 -4.626 6.709 -0.167 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.981 8.201 0.141 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.539 8.961 -0.118 1.00 0.00 H new ATOM 0 HG SER A 9 -2.940 8.927 2.120 1.00 0.00 H new ATOM 118 N TRP A 10 -3.159 5.775 -2.580 1.00 0.00 N ATOM 119 CA TRP A 10 -2.949 5.652 -4.022 1.00 0.00 C ATOM 120 C TRP A 10 -4.310 5.345 -4.695 1.00 0.00 C ATOM 121 O TRP A 10 -5.256 6.120 -4.525 1.00 0.00 O ATOM 122 CB TRP A 10 -1.791 4.644 -4.244 1.00 0.00 C ATOM 123 CG TRP A 10 -1.983 3.254 -3.700 1.00 0.00 C ATOM 124 CD1 TRP A 10 -1.925 2.876 -2.404 1.00 0.00 C ATOM 125 CD2 TRP A 10 -2.171 2.005 -4.428 1.00 0.00 C ATOM 126 NE1 TRP A 10 -2.350 1.576 -2.274 1.00 0.00 N ATOM 127 CE2 TRP A 10 -2.493 0.980 -3.498 1.00 0.00 C ATOM 128 CE3 TRP A 10 -2.120 1.631 -5.782 1.00 0.00 C ATOM 129 CZ2 TRP A 10 -2.855 -0.313 -3.881 1.00 0.00 C ATOM 130 CZ3 TRP A 10 -2.384 0.306 -6.169 1.00 0.00 C ATOM 131 CH2 TRP A 10 -2.773 -0.667 -5.233 1.00 0.00 C ATOM 0 H TRP A 10 -3.118 4.872 -2.107 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.618 6.568 -4.512 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -1.610 4.566 -5.316 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -0.888 5.061 -3.798 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -1.593 3.504 -1.590 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.535 1.116 -1.383 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -1.876 2.369 -6.532 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.193 -1.029 -3.146 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -2.286 0.030 -7.208 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.005 -1.672 -5.552 1.00 0.00 H new ATOM 141 N LYS A 11 -4.456 4.227 -5.421 1.00 0.00 N ATOM 142 CA LYS A 11 -5.761 3.760 -5.962 1.00 0.00 C ATOM 143 C LYS A 11 -6.442 2.679 -5.086 1.00 0.00 C ATOM 144 O LYS A 11 -7.671 2.656 -4.996 1.00 0.00 O ATOM 145 CB LYS A 11 -5.634 3.378 -7.455 1.00 0.00 C ATOM 146 CG LYS A 11 -5.014 2.004 -7.734 1.00 0.00 C ATOM 147 CD LYS A 11 -6.023 0.848 -7.817 1.00 0.00 C ATOM 148 CE LYS A 11 -5.341 -0.498 -7.512 1.00 0.00 C ATOM 149 NZ LYS A 11 -6.266 -1.631 -7.793 1.00 0.00 N ATOM 0 H LYS A 11 -3.676 3.613 -5.656 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.453 4.601 -5.913 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.626 3.408 -7.905 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.033 4.137 -7.956 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.462 2.054 -8.672 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.291 1.781 -6.950 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.835 1.017 -7.110 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.467 0.818 -8.812 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.439 -0.600 -8.116 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.030 -0.526 -6.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.788 -2.530 -7.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.115 -1.542 -7.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.542 -1.613 -8.796 1.00 0.00 H new ATOM 159 N GLU A 12 -5.634 1.820 -4.443 1.00 0.00 N ATOM 160 CA GLU A 12 -5.969 0.836 -3.390 1.00 0.00 C ATOM 161 C GLU A 12 -6.492 -0.522 -3.900 1.00 0.00 C ATOM 162 O GLU A 12 -7.180 -0.591 -4.916 1.00 0.00 O ATOM 163 CB GLU A 12 -6.840 1.440 -2.276 1.00 0.00 C ATOM 164 CG GLU A 12 -6.099 2.610 -1.611 1.00 0.00 C ATOM 165 CD GLU A 12 -6.989 3.282 -0.553 1.00 0.00 C ATOM 166 OE1 GLU A 12 -7.272 2.658 0.496 1.00 0.00 O ATOM 167 OE2 GLU A 12 -7.434 4.434 -0.778 1.00 0.00 O ATOM 0 H GLU A 12 -4.639 1.791 -4.664 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.008 0.585 -2.940 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.787 1.786 -2.690 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.076 0.678 -1.533 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -5.181 2.249 -1.146 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -5.808 3.340 -2.366 1.00 0.00 H new ATOM 172 N ASN A 13 -6.118 -1.583 -3.159 1.00 0.00 N ATOM 173 CA ASN A 13 -6.421 -3.032 -3.257 1.00 0.00 C ATOM 174 C ASN A 13 -5.242 -3.843 -2.663 1.00 0.00 C ATOM 175 O ASN A 13 -5.382 -4.418 -1.583 1.00 0.00 O ATOM 176 CB ASN A 13 -6.812 -3.518 -4.671 1.00 0.00 C ATOM 177 CG ASN A 13 -7.239 -4.987 -4.700 1.00 0.00 C ATOM 178 OD1 ASN A 13 -8.424 -5.302 -4.710 1.00 0.00 O ATOM 179 ND2 ASN A 13 -6.314 -5.929 -4.728 1.00 0.00 N ATOM 0 H ASN A 13 -5.506 -1.422 -2.359 1.00 0.00 H new ATOM 0 HA ASN A 13 -7.321 -3.207 -2.668 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -7.627 -2.901 -5.049 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.967 -3.377 -5.344 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -6.587 -6.911 -4.758 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -5.326 -5.674 -4.720 1.00 0.00 H new ATOM 198 N PRO A 15 -1.046 -2.934 -2.427 1.00 0.00 N ATOM 199 CA PRO A 15 0.209 -2.207 -2.594 1.00 0.00 C ATOM 200 C PRO A 15 1.370 -3.067 -2.070 1.00 0.00 C ATOM 201 O PRO A 15 1.497 -3.273 -0.862 1.00 0.00 O ATOM 202 CB PRO A 15 0.052 -0.922 -1.777 1.00 0.00 C ATOM 203 CG PRO A 15 -0.893 -1.347 -0.647 1.00 0.00 C ATOM 204 CD PRO A 15 -1.670 -2.559 -1.169 1.00 0.00 C ATOM 0 HA PRO A 15 0.427 -1.977 -3.637 1.00 0.00 H new ATOM 0 HB2 PRO A 15 1.009 -0.569 -1.392 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -0.370 -0.113 -2.374 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.333 -1.602 0.253 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.571 -0.536 -0.381 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.631 -3.382 -0.455 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -2.722 -2.313 -1.315 1.00 0.00 H new ATOM 209 N LEU A 16 2.214 -3.533 -2.998 1.00 0.00 N ATOM 210 CA LEU A 16 3.395 -4.408 -2.824 1.00 0.00 C ATOM 211 C LEU A 16 3.831 -4.958 -4.191 1.00 0.00 C ATOM 212 O LEU A 16 4.930 -4.656 -4.655 1.00 0.00 O ATOM 213 CB LEU A 16 3.141 -5.553 -1.804 1.00 0.00 C ATOM 214 CG LEU A 16 4.254 -6.620 -1.693 1.00 0.00 C ATOM 215 CD1 LEU A 16 5.594 -6.016 -1.249 1.00 0.00 C ATOM 216 CD2 LEU A 16 3.821 -7.694 -0.684 1.00 0.00 C ATOM 0 H LEU A 16 2.082 -3.290 -3.980 1.00 0.00 H new ATOM 0 HA LEU A 16 4.203 -3.808 -2.406 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.991 -5.109 -0.820 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.211 -6.053 -2.074 1.00 0.00 H new ATOM 0 HG LEU A 16 4.400 -7.055 -2.682 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.345 -6.804 -1.185 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.914 -5.268 -1.974 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.476 -5.547 -0.272 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.601 -8.450 -0.600 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.657 -7.233 0.290 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.897 -8.162 -1.025 1.00 0.00 H new ATOM 227 N ASN A 17 2.954 -5.762 -4.808 1.00 0.00 N ATOM 228 CA ASN A 17 3.124 -6.454 -6.095 1.00 0.00 C ATOM 229 C ASN A 17 4.288 -7.475 -6.073 1.00 0.00 C ATOM 230 O ASN A 17 5.450 -7.142 -6.321 1.00 0.00 O ATOM 231 CB ASN A 17 3.242 -5.465 -7.264 1.00 0.00 C ATOM 232 CG ASN A 17 2.081 -4.475 -7.318 1.00 0.00 C ATOM 233 OD1 ASN A 17 2.182 -3.342 -6.859 1.00 0.00 O ATOM 234 ND2 ASN A 17 0.943 -4.872 -7.859 1.00 0.00 N ATOM 0 H ASN A 17 2.044 -5.960 -4.393 1.00 0.00 H new ATOM 0 HA ASN A 17 2.215 -7.034 -6.258 1.00 0.00 H new ATOM 0 HB2 ASN A 17 4.179 -4.915 -7.176 1.00 0.00 H new ATOM 0 HB3 ASN A 17 3.285 -6.020 -8.201 1.00 0.00 H new ATOM 0 HD21 ASN A 17 0.146 -4.236 -7.896 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.861 -5.815 -8.240 1.00 0.00 H new ATOM 240 N VAL A 18 3.958 -8.734 -5.772 1.00 0.00 N ATOM 241 CA VAL A 18 4.941 -9.829 -5.579 1.00 0.00 C ATOM 242 C VAL A 18 5.322 -10.492 -6.915 1.00 0.00 C ATOM 243 O VAL A 18 6.504 -10.751 -7.153 1.00 0.00 O ATOM 244 CB VAL A 18 4.424 -10.890 -4.575 1.00 0.00 C ATOM 245 CG1 VAL A 18 5.421 -12.043 -4.364 1.00 0.00 C ATOM 246 CG2 VAL A 18 4.137 -10.252 -3.203 1.00 0.00 C ATOM 0 H VAL A 18 2.991 -9.036 -5.652 1.00 0.00 H new ATOM 0 HA VAL A 18 5.839 -9.376 -5.159 1.00 0.00 H new ATOM 0 HB VAL A 18 3.510 -11.292 -5.012 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.007 -12.756 -3.651 1.00 0.00 H new ATOM 0 HG12 VAL A 18 5.604 -12.544 -5.314 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.359 -11.646 -3.976 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.775 -11.016 -2.515 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.053 -9.812 -2.808 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.380 -9.476 -3.314 1.00 0.00 H new ATOM 256 N SER A 19 4.337 -10.751 -7.790 1.00 0.00 N ATOM 257 CA SER A 19 4.528 -11.364 -9.120 1.00 0.00 C ATOM 258 C SER A 19 4.962 -10.334 -10.175 1.00 0.00 C ATOM 259 O SER A 19 6.058 -10.500 -10.760 1.00 0.00 O ATOM 260 CB SER A 19 3.246 -12.087 -9.540 1.00 0.00 C ATOM 261 OG SER A 19 3.521 -12.910 -10.664 1.00 0.00 O ATOM 262 OXT SER A 19 4.227 -9.342 -10.397 1.00 0.00 O ATOM 0 H SER A 19 3.360 -10.536 -7.590 1.00 0.00 H new ATOM 0 HA SER A 19 5.338 -12.089 -9.049 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.868 -12.691 -8.715 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.470 -11.363 -9.786 1.00 0.00 H new ATOM 0 HG SER A 19 2.703 -13.377 -10.936 1.00 0.00 H new