USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 76 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 X(o=0,f=-0.26) 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 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 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 85 N GLY A 7 5.494 6.596 4.426 1.00 0.00 N ATOM 86 CA GLY A 7 5.137 5.757 5.585 1.00 0.00 C ATOM 87 C GLY A 7 3.997 4.764 5.325 1.00 0.00 C ATOM 88 O GLY A 7 4.033 3.646 5.839 1.00 0.00 O ATOM 0 HA2 GLY A 7 6.020 5.202 5.901 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.855 6.406 6.414 1.00 0.00 H new ATOM 92 N GLN A 8 2.999 5.147 4.523 1.00 0.00 N ATOM 93 CA GLN A 8 1.844 4.324 4.133 1.00 0.00 C ATOM 94 C GLN A 8 1.496 4.532 2.642 1.00 0.00 C ATOM 95 O GLN A 8 1.946 5.495 2.024 1.00 0.00 O ATOM 96 CB GLN A 8 0.652 4.605 5.065 1.00 0.00 C ATOM 97 CG GLN A 8 0.833 3.928 6.440 1.00 0.00 C ATOM 98 CD GLN A 8 -0.397 4.048 7.352 1.00 0.00 C ATOM 99 OE1 GLN A 8 -1.308 4.846 7.150 1.00 0.00 O ATOM 100 NE2 GLN A 8 -0.460 3.281 8.424 1.00 0.00 N ATOM 0 H GLN A 8 2.970 6.079 4.109 1.00 0.00 H new ATOM 0 HA GLN A 8 2.102 3.271 4.246 1.00 0.00 H new ATOM 0 HB2 GLN A 8 0.541 5.681 5.200 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -0.266 4.246 4.600 1.00 0.00 H new ATOM 0 HG2 GLN A 8 1.061 2.873 6.289 1.00 0.00 H new ATOM 0 HG3 GLN A 8 1.692 4.371 6.943 1.00 0.00 H new ATOM 0 HE21 GLN A 8 0.284 2.610 8.615 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -1.252 3.360 9.061 1.00 0.00 H new ATOM 107 N SER A 9 0.738 3.598 2.056 1.00 0.00 N ATOM 108 CA SER A 9 0.439 3.451 0.617 1.00 0.00 C ATOM 109 C SER A 9 1.624 2.808 -0.148 1.00 0.00 C ATOM 110 O SER A 9 2.302 3.445 -0.963 1.00 0.00 O ATOM 111 CB SER A 9 -0.067 4.763 -0.021 1.00 0.00 C ATOM 112 OG SER A 9 -0.789 4.495 -1.220 1.00 0.00 O ATOM 0 H SER A 9 0.283 2.872 2.609 1.00 0.00 H new ATOM 0 HA SER A 9 -0.395 2.754 0.529 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.707 5.293 0.684 1.00 0.00 H new ATOM 0 HB3 SER A 9 0.778 5.417 -0.238 1.00 0.00 H new ATOM 0 HG SER A 9 -1.103 5.338 -1.608 1.00 0.00 H new ATOM 117 N TRP A 10 1.892 1.521 0.139 1.00 0.00 N ATOM 118 CA TRP A 10 3.007 0.739 -0.428 1.00 0.00 C ATOM 119 C TRP A 10 2.685 -0.773 -0.477 1.00 0.00 C ATOM 120 O TRP A 10 2.427 -1.297 -1.562 1.00 0.00 O ATOM 121 CB TRP A 10 4.323 1.073 0.312 1.00 0.00 C ATOM 122 CG TRP A 10 4.349 0.806 1.788 1.00 0.00 C ATOM 123 CD1 TRP A 10 3.685 1.516 2.720 1.00 0.00 C ATOM 124 CD2 TRP A 10 5.069 -0.225 2.529 1.00 0.00 C ATOM 125 NE1 TRP A 10 3.839 0.932 3.962 1.00 0.00 N ATOM 126 CE2 TRP A 10 4.653 -0.175 3.892 1.00 0.00 C ATOM 127 CE3 TRP A 10 5.997 -1.223 2.177 1.00 0.00 C ATOM 128 CZ2 TRP A 10 5.066 -1.126 4.833 1.00 0.00 C ATOM 129 CZ3 TRP A 10 6.535 -2.091 3.151 1.00 0.00 C ATOM 130 CH2 TRP A 10 6.047 -2.065 4.470 1.00 0.00 C ATOM 0 H TRP A 10 1.323 0.981 0.790 1.00 0.00 H new ATOM 0 HA TRP A 10 3.148 1.029 -1.469 1.00 0.00 H new ATOM 0 HB2 TRP A 10 5.129 0.504 -0.152 1.00 0.00 H new ATOM 0 HB3 TRP A 10 4.545 2.128 0.152 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.115 2.412 2.525 1.00 0.00 H new ATOM 0 HE1 TRP A 10 3.406 1.276 4.819 1.00 0.00 H new ATOM 0 HE3 TRP A 10 6.302 -1.326 1.146 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 4.637 -1.138 5.824 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 7.324 -2.778 2.883 1.00 0.00 H new ATOM 0 HH2 TRP A 10 6.425 -2.764 5.201 1.00 0.00 H new ATOM 140 N LYS A 11 2.644 -1.470 0.674 1.00 0.00 N ATOM 141 CA LYS A 11 2.264 -2.900 0.778 1.00 0.00 C ATOM 142 C LYS A 11 1.612 -3.307 2.126 1.00 0.00 C ATOM 143 O LYS A 11 1.668 -4.477 2.499 1.00 0.00 O ATOM 144 CB LYS A 11 3.456 -3.811 0.382 1.00 0.00 C ATOM 145 CG LYS A 11 4.525 -3.955 1.479 1.00 0.00 C ATOM 146 CD LYS A 11 4.654 -5.352 2.110 1.00 0.00 C ATOM 147 CE LYS A 11 5.304 -5.229 3.501 1.00 0.00 C ATOM 148 NZ LYS A 11 5.361 -6.542 4.203 1.00 0.00 N ATOM 0 H LYS A 11 2.877 -1.053 1.575 1.00 0.00 H new ATOM 0 HA LYS A 11 1.461 -3.052 0.056 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.075 -4.800 0.128 1.00 0.00 H new ATOM 0 HB3 LYS A 11 3.924 -3.409 -0.517 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.491 -3.677 1.057 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.305 -3.239 2.270 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.672 -5.816 2.196 1.00 0.00 H new ATOM 0 HD3 LYS A 11 5.257 -5.997 1.471 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.312 -4.828 3.397 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.739 -4.518 4.105 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.805 -6.418 5.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.397 -6.913 4.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 5.921 -7.213 3.639 1.00 0.00 H new ATOM 158 N GLU A 12 1.050 -2.360 2.886 1.00 0.00 N ATOM 159 CA GLU A 12 0.583 -2.531 4.279 1.00 0.00 C ATOM 160 C GLU A 12 -0.188 -3.845 4.531 1.00 0.00 C ATOM 161 O GLU A 12 -1.280 -4.049 3.999 1.00 0.00 O ATOM 162 CB GLU A 12 -0.335 -1.364 4.670 1.00 0.00 C ATOM 163 CG GLU A 12 0.372 -0.007 4.736 1.00 0.00 C ATOM 164 CD GLU A 12 -0.664 1.116 4.634 1.00 0.00 C ATOM 165 OE1 GLU A 12 -1.418 1.352 5.607 1.00 0.00 O ATOM 166 OE2 GLU A 12 -0.723 1.759 3.562 1.00 0.00 O ATOM 0 H GLU A 12 0.899 -1.413 2.539 1.00 0.00 H new ATOM 0 HA GLU A 12 1.488 -2.560 4.886 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -1.152 -1.302 3.951 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -0.781 -1.577 5.641 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.927 0.080 5.670 1.00 0.00 H new ATOM 0 HG3 GLU A 12 1.096 0.077 3.926 1.00 0.00 H new ATOM 171 N ASN A 13 0.394 -4.733 5.351 1.00 0.00 N ATOM 172 CA ASN A 13 -0.157 -6.044 5.752 1.00 0.00 C ATOM 173 C ASN A 13 -0.371 -7.032 4.570 1.00 0.00 C ATOM 174 O ASN A 13 -1.168 -7.964 4.682 1.00 0.00 O ATOM 175 CB ASN A 13 -1.420 -5.859 6.621 1.00 0.00 C ATOM 176 CG ASN A 13 -1.175 -4.962 7.832 1.00 0.00 C ATOM 177 OD1 ASN A 13 -1.603 -3.814 7.881 1.00 0.00 O ATOM 178 ND2 ASN A 13 -0.474 -5.449 8.843 1.00 0.00 N ATOM 0 H ASN A 13 1.304 -4.552 5.774 1.00 0.00 H new ATOM 0 HA ASN A 13 0.603 -6.529 6.364 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -2.216 -5.431 6.012 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -1.768 -6.834 6.961 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -0.290 -4.870 9.662 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -0.118 -6.404 8.803 1.00 0.00 H new ATOM 184 N SER A 14 0.335 -6.791 3.455 1.00 0.00 N ATOM 185 CA SER A 14 0.354 -7.452 2.124 1.00 0.00 C ATOM 186 C SER A 14 -0.332 -6.568 1.061 1.00 0.00 C ATOM 187 O SER A 14 -1.303 -5.874 1.382 1.00 0.00 O ATOM 188 CB SER A 14 -0.272 -8.865 2.060 1.00 0.00 C ATOM 189 OG SER A 14 0.484 -9.797 2.829 1.00 0.00 O ATOM 0 H SER A 14 1.003 -6.020 3.459 1.00 0.00 H new ATOM 0 HA SER A 14 1.417 -7.580 1.920 1.00 0.00 H new ATOM 0 HB2 SER A 14 -1.296 -8.829 2.431 1.00 0.00 H new ATOM 0 HB3 SER A 14 -0.320 -9.198 1.023 1.00 0.00 H new ATOM 0 HG SER A 14 0.066 -10.682 2.773 1.00 0.00 H new ATOM 194 N PRO A 15 0.098 -6.622 -0.220 1.00 0.00 N ATOM 195 CA PRO A 15 -0.631 -5.989 -1.321 1.00 0.00 C ATOM 196 C PRO A 15 -1.927 -6.748 -1.665 1.00 0.00 C ATOM 197 O PRO A 15 -2.765 -6.201 -2.381 1.00 0.00 O ATOM 198 CB PRO A 15 0.356 -5.976 -2.492 1.00 0.00 C ATOM 199 CG PRO A 15 1.195 -7.232 -2.258 1.00 0.00 C ATOM 200 CD PRO A 15 1.279 -7.314 -0.733 1.00 0.00 C ATOM 0 HA PRO A 15 -0.962 -4.983 -1.062 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -0.159 -6.009 -3.452 1.00 0.00 H new ATOM 0 HB3 PRO A 15 0.970 -5.076 -2.490 1.00 0.00 H new ATOM 0 HG2 PRO A 15 0.723 -8.117 -2.684 1.00 0.00 H new ATOM 0 HG3 PRO A 15 2.182 -7.148 -2.712 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.297 -8.352 -0.400 1.00 0.00 H new ATOM 0 HD3 PRO A 15 2.193 -6.846 -0.368 1.00 0.00 H new ATOM 205 N LEU A 16 -2.076 -8.000 -1.183 1.00 0.00 N ATOM 206 CA LEU A 16 -3.254 -8.896 -1.234 1.00 0.00 C ATOM 207 C LEU A 16 -3.823 -9.127 -2.649 1.00 0.00 C ATOM 208 O LEU A 16 -4.950 -9.592 -2.823 1.00 0.00 O ATOM 209 CB LEU A 16 -4.300 -8.499 -0.165 1.00 0.00 C ATOM 210 CG LEU A 16 -5.138 -7.250 -0.512 1.00 0.00 C ATOM 211 CD1 LEU A 16 -6.644 -7.529 -0.388 1.00 0.00 C ATOM 212 CD2 LEU A 16 -4.782 -6.047 0.371 1.00 0.00 C ATOM 0 H LEU A 16 -1.300 -8.454 -0.701 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.905 -9.893 -0.965 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -4.975 -9.340 -0.008 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.785 -8.323 0.779 1.00 0.00 H new ATOM 0 HG LEU A 16 -4.897 -7.007 -1.547 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -7.203 -6.628 -0.640 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -6.923 -8.331 -1.071 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -6.876 -7.826 0.635 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.398 -5.193 0.088 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.965 -6.296 1.416 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.730 -5.796 0.236 1.00 0.00 H new ATOM 223 N ASN A 17 -3.030 -8.752 -3.656 1.00 0.00 N ATOM 224 CA ASN A 17 -3.341 -8.773 -5.088 1.00 0.00 C ATOM 225 C ASN A 17 -4.450 -7.757 -5.473 1.00 0.00 C ATOM 226 O ASN A 17 -5.205 -7.978 -6.425 1.00 0.00 O ATOM 227 CB ASN A 17 -3.580 -10.231 -5.556 1.00 0.00 C ATOM 228 CG ASN A 17 -2.601 -10.626 -6.656 1.00 0.00 C ATOM 229 OD1 ASN A 17 -2.955 -10.758 -7.821 1.00 0.00 O ATOM 230 ND2 ASN A 17 -1.337 -10.814 -6.313 1.00 0.00 N ATOM 0 H ASN A 17 -2.088 -8.401 -3.480 1.00 0.00 H new ATOM 0 HA ASN A 17 -2.478 -8.415 -5.650 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -3.473 -10.909 -4.710 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -4.602 -10.336 -5.921 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.649 -11.071 -7.021 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -1.050 -10.702 -5.341 1.00 0.00 H new ATOM 236 N VAL A 18 -4.566 -6.647 -4.725 1.00 0.00 N ATOM 237 CA VAL A 18 -5.618 -5.621 -4.921 1.00 0.00 C ATOM 238 C VAL A 18 -5.490 -4.864 -6.261 1.00 0.00 C ATOM 239 O VAL A 18 -6.500 -4.430 -6.817 1.00 0.00 O ATOM 240 CB VAL A 18 -5.672 -4.638 -3.724 1.00 0.00 C ATOM 241 CG1 VAL A 18 -4.537 -3.598 -3.715 1.00 0.00 C ATOM 242 CG2 VAL A 18 -7.029 -3.922 -3.633 1.00 0.00 C ATOM 0 H VAL A 18 -3.929 -6.430 -3.959 1.00 0.00 H new ATOM 0 HA VAL A 18 -6.564 -6.161 -4.967 1.00 0.00 H new ATOM 0 HB VAL A 18 -5.534 -5.268 -2.845 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.646 -2.948 -2.847 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.575 -4.109 -3.667 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.585 -2.999 -4.625 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -7.025 -3.242 -2.781 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -7.204 -3.356 -4.548 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -7.822 -4.659 -3.505 1.00 0.00 H new ATOM 252 N SER A 19 -4.264 -4.729 -6.787 1.00 0.00 N ATOM 253 CA SER A 19 -3.927 -4.083 -8.070 1.00 0.00 C ATOM 254 C SER A 19 -3.604 -5.076 -9.200 1.00 0.00 C ATOM 255 O SER A 19 -3.105 -6.196 -8.935 1.00 0.00 O ATOM 256 CB SER A 19 -2.773 -3.091 -7.875 1.00 0.00 C ATOM 257 OG SER A 19 -1.660 -3.715 -7.242 1.00 0.00 O ATOM 258 OXT SER A 19 -3.874 -4.730 -10.373 1.00 0.00 O ATOM 0 H SER A 19 -3.437 -5.084 -6.307 1.00 0.00 H new ATOM 0 HA SER A 19 -4.822 -3.550 -8.390 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.467 -2.690 -8.841 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.112 -2.248 -7.273 1.00 0.00 H new ATOM 0 HG SER A 19 -0.938 -3.062 -7.131 1.00 0.00 H new