USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=4 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 Set 1.1: A 11 LYS NZ :NH3+ -157:sc= 0.696 (180deg=0) USER MOD Set 1.2: A 13 ASN : amide:sc= 0.628 K(o=1.3,f=-3) USER MOD Single : A 8 GLN : amide:sc= 1.19 K(o=1.2,f=0) USER MOD Single : A 9 SER OG : rot 180:sc= 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 37:sc= 0.402 USER MOD ----------------------------------------------------------------- ATOM 85 N GLY A 7 3.685 5.609 -0.113 1.00 0.00 N ATOM 86 CA GLY A 7 4.333 4.723 -1.098 1.00 0.00 C ATOM 87 C GLY A 7 5.024 3.499 -0.471 1.00 0.00 C ATOM 88 O GLY A 7 6.209 3.269 -0.718 1.00 0.00 O ATOM 0 HA2 GLY A 7 3.584 4.380 -1.812 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.070 5.297 -1.660 1.00 0.00 H new ATOM 92 N GLN A 8 4.268 2.746 0.338 1.00 0.00 N ATOM 93 CA GLN A 8 4.642 1.549 1.115 1.00 0.00 C ATOM 94 C GLN A 8 5.575 1.870 2.309 1.00 0.00 C ATOM 95 O GLN A 8 6.081 2.982 2.431 1.00 0.00 O ATOM 96 CB GLN A 8 5.130 0.415 0.189 1.00 0.00 C ATOM 97 CG GLN A 8 3.983 -0.064 -0.728 1.00 0.00 C ATOM 98 CD GLN A 8 4.423 -1.217 -1.636 1.00 0.00 C ATOM 99 OE1 GLN A 8 4.758 -1.034 -2.801 1.00 0.00 O ATOM 100 NE2 GLN A 8 4.461 -2.441 -1.148 1.00 0.00 N ATOM 0 H GLN A 8 3.285 2.978 0.481 1.00 0.00 H new ATOM 0 HA GLN A 8 3.742 1.165 1.596 1.00 0.00 H new ATOM 0 HB2 GLN A 8 5.966 0.766 -0.417 1.00 0.00 H new ATOM 0 HB3 GLN A 8 5.498 -0.419 0.787 1.00 0.00 H new ATOM 0 HG2 GLN A 8 3.139 -0.384 -0.117 1.00 0.00 H new ATOM 0 HG3 GLN A 8 3.636 0.768 -1.340 1.00 0.00 H new ATOM 0 HE21 GLN A 8 4.186 -2.613 -0.181 1.00 0.00 H new ATOM 0 HE22 GLN A 8 4.765 -3.216 -1.737 1.00 0.00 H new ATOM 107 N SER A 9 5.713 0.920 3.247 1.00 0.00 N ATOM 108 CA SER A 9 6.429 1.010 4.545 1.00 0.00 C ATOM 109 C SER A 9 5.579 1.629 5.688 1.00 0.00 C ATOM 110 O SER A 9 5.877 1.427 6.869 1.00 0.00 O ATOM 111 CB SER A 9 7.787 1.730 4.412 1.00 0.00 C ATOM 112 OG SER A 9 8.699 1.338 5.435 1.00 0.00 O ATOM 0 H SER A 9 5.299 -0.003 3.116 1.00 0.00 H new ATOM 0 HA SER A 9 6.621 -0.024 4.833 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.220 1.511 3.436 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.632 2.808 4.457 1.00 0.00 H new ATOM 0 HG SER A 9 9.548 1.814 5.317 1.00 0.00 H new ATOM 117 N TRP A 10 4.495 2.352 5.362 1.00 0.00 N ATOM 118 CA TRP A 10 3.592 3.014 6.322 1.00 0.00 C ATOM 119 C TRP A 10 2.804 2.016 7.197 1.00 0.00 C ATOM 120 O TRP A 10 2.860 2.100 8.425 1.00 0.00 O ATOM 121 CB TRP A 10 2.672 3.979 5.548 1.00 0.00 C ATOM 122 CG TRP A 10 1.794 3.359 4.500 1.00 0.00 C ATOM 123 CD1 TRP A 10 2.185 2.999 3.260 1.00 0.00 C ATOM 124 CD2 TRP A 10 0.367 3.059 4.553 1.00 0.00 C ATOM 125 NE1 TRP A 10 1.141 2.395 2.589 1.00 0.00 N ATOM 126 CE2 TRP A 10 -0.008 2.409 3.342 1.00 0.00 C ATOM 127 CE3 TRP A 10 -0.647 3.255 5.512 1.00 0.00 C ATOM 128 CZ2 TRP A 10 -1.302 1.931 3.110 1.00 0.00 C ATOM 129 CZ3 TRP A 10 -1.980 2.875 5.248 1.00 0.00 C ATOM 130 CH2 TRP A 10 -2.304 2.196 4.057 1.00 0.00 C ATOM 0 H TRP A 10 4.213 2.497 4.393 1.00 0.00 H new ATOM 0 HA TRP A 10 4.192 3.583 7.032 1.00 0.00 H new ATOM 0 HB2 TRP A 10 2.036 4.496 6.266 1.00 0.00 H new ATOM 0 HB3 TRP A 10 3.294 4.736 5.070 1.00 0.00 H new ATOM 0 HD1 TRP A 10 3.172 3.160 2.852 1.00 0.00 H new ATOM 0 HE1 TRP A 10 1.213 1.991 1.655 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -0.400 3.703 6.463 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -1.527 1.367 2.217 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -2.756 3.106 5.963 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.320 1.880 3.873 1.00 0.00 H new ATOM 140 N LYS A 11 2.119 1.051 6.559 1.00 0.00 N ATOM 141 CA LYS A 11 1.472 -0.137 7.164 1.00 0.00 C ATOM 142 C LYS A 11 1.032 -1.166 6.099 1.00 0.00 C ATOM 143 O LYS A 11 1.283 -2.361 6.267 1.00 0.00 O ATOM 144 CB LYS A 11 0.339 0.204 8.174 1.00 0.00 C ATOM 145 CG LYS A 11 -1.002 0.620 7.554 1.00 0.00 C ATOM 146 CD LYS A 11 -2.042 -0.506 7.456 1.00 0.00 C ATOM 147 CE LYS A 11 -3.145 -0.099 6.463 1.00 0.00 C ATOM 148 NZ LYS A 11 -4.305 -1.032 6.516 1.00 0.00 N ATOM 0 H LYS A 11 1.992 1.077 5.547 1.00 0.00 H new ATOM 0 HA LYS A 11 2.246 -0.613 7.766 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.170 -0.665 8.810 1.00 0.00 H new ATOM 0 HB3 LYS A 11 0.685 1.010 8.821 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.423 1.434 8.145 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.818 1.014 6.554 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.565 -1.429 7.128 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.475 -0.702 8.437 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.481 0.913 6.687 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -2.737 -0.083 5.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.829 -0.986 5.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.963 -2.003 6.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.934 -0.760 7.299 1.00 0.00 H new ATOM 158 N GLU A 12 0.426 -0.672 5.004 1.00 0.00 N ATOM 159 CA GLU A 12 0.038 -1.364 3.759 1.00 0.00 C ATOM 160 C GLU A 12 -1.249 -2.199 3.924 1.00 0.00 C ATOM 161 O GLU A 12 -1.378 -2.998 4.853 1.00 0.00 O ATOM 162 CB GLU A 12 1.205 -2.169 3.152 1.00 0.00 C ATOM 163 CG GLU A 12 2.373 -1.239 2.788 1.00 0.00 C ATOM 164 CD GLU A 12 3.647 -2.014 2.433 1.00 0.00 C ATOM 165 OE1 GLU A 12 3.620 -2.852 1.504 1.00 0.00 O ATOM 166 OE2 GLU A 12 4.698 -1.727 3.049 1.00 0.00 O ATOM 0 H GLU A 12 0.171 0.315 4.964 1.00 0.00 H new ATOM 0 HA GLU A 12 -0.204 -0.588 3.033 1.00 0.00 H new ATOM 0 HB2 GLU A 12 1.542 -2.923 3.863 1.00 0.00 H new ATOM 0 HB3 GLU A 12 0.864 -2.699 2.262 1.00 0.00 H new ATOM 0 HG2 GLU A 12 2.085 -0.612 1.944 1.00 0.00 H new ATOM 0 HG3 GLU A 12 2.578 -0.572 3.626 1.00 0.00 H new ATOM 171 N ASN A 13 -2.224 -2.001 3.026 1.00 0.00 N ATOM 172 CA ASN A 13 -3.526 -2.690 3.077 1.00 0.00 C ATOM 173 C ASN A 13 -3.401 -4.181 2.712 1.00 0.00 C ATOM 174 O ASN A 13 -3.845 -5.048 3.469 1.00 0.00 O ATOM 175 CB ASN A 13 -4.529 -1.975 2.150 1.00 0.00 C ATOM 176 CG ASN A 13 -4.910 -0.580 2.643 1.00 0.00 C ATOM 177 OD1 ASN A 13 -5.191 -0.368 3.817 1.00 0.00 O ATOM 178 ND2 ASN A 13 -4.926 0.412 1.769 1.00 0.00 N ATOM 0 H ASN A 13 -2.134 -1.357 2.240 1.00 0.00 H new ATOM 0 HA ASN A 13 -3.895 -2.647 4.102 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -4.099 -1.896 1.151 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -5.430 -2.582 2.062 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -5.172 1.354 2.072 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -4.692 0.235 0.792 1.00 0.00 H new ATOM 184 N SER A 14 -2.756 -4.475 1.580 1.00 0.00 N ATOM 185 CA SER A 14 -2.489 -5.829 1.066 1.00 0.00 C ATOM 186 C SER A 14 -1.257 -5.823 0.138 1.00 0.00 C ATOM 187 O SER A 14 -0.986 -4.793 -0.493 1.00 0.00 O ATOM 188 CB SER A 14 -3.675 -6.354 0.220 1.00 0.00 C ATOM 189 OG SER A 14 -4.894 -6.439 0.951 1.00 0.00 O ATOM 0 H SER A 14 -2.388 -3.747 0.967 1.00 0.00 H new ATOM 0 HA SER A 14 -2.327 -6.465 1.936 1.00 0.00 H new ATOM 0 HB2 SER A 14 -3.819 -5.697 -0.638 1.00 0.00 H new ATOM 0 HB3 SER A 14 -3.425 -7.340 -0.172 1.00 0.00 H new ATOM 0 HG SER A 14 -5.604 -6.774 0.365 1.00 0.00 H new ATOM 194 N PRO A 15 -0.549 -6.962 -0.018 1.00 0.00 N ATOM 195 CA PRO A 15 0.480 -7.122 -1.044 1.00 0.00 C ATOM 196 C PRO A 15 -0.138 -7.353 -2.438 1.00 0.00 C ATOM 197 O PRO A 15 0.604 -7.390 -3.418 1.00 0.00 O ATOM 198 CB PRO A 15 1.307 -8.328 -0.581 1.00 0.00 C ATOM 199 CG PRO A 15 0.277 -9.202 0.134 1.00 0.00 C ATOM 200 CD PRO A 15 -0.645 -8.174 0.793 1.00 0.00 C ATOM 0 HA PRO A 15 1.092 -6.227 -1.152 1.00 0.00 H new ATOM 0 HB2 PRO A 15 1.764 -8.850 -1.422 1.00 0.00 H new ATOM 0 HB3 PRO A 15 2.115 -8.030 0.087 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.264 -9.841 -0.563 1.00 0.00 H new ATOM 0 HG3 PRO A 15 0.744 -9.857 0.870 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.672 -8.538 0.829 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.340 -7.980 1.821 1.00 0.00 H new ATOM 205 N LEU A 16 -1.472 -7.555 -2.521 1.00 0.00 N ATOM 206 CA LEU A 16 -2.328 -7.781 -3.708 1.00 0.00 C ATOM 207 C LEU A 16 -1.826 -8.887 -4.659 1.00 0.00 C ATOM 208 O LEU A 16 -2.225 -8.977 -5.818 1.00 0.00 O ATOM 209 CB LEU A 16 -2.697 -6.444 -4.392 1.00 0.00 C ATOM 210 CG LEU A 16 -1.535 -5.779 -5.155 1.00 0.00 C ATOM 211 CD1 LEU A 16 -1.960 -5.362 -6.571 1.00 0.00 C ATOM 212 CD2 LEU A 16 -0.987 -4.549 -4.414 1.00 0.00 C ATOM 0 H LEU A 16 -2.034 -7.565 -1.670 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.265 -8.204 -3.346 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.519 -6.619 -5.086 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.062 -5.751 -3.634 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.746 -6.528 -5.220 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.117 -4.896 -7.082 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.281 -6.242 -7.129 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.784 -4.651 -6.509 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.170 -4.113 -4.988 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -1.781 -3.812 -4.295 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.621 -4.849 -3.432 1.00 0.00 H new ATOM 223 N ASN A 17 -0.907 -9.704 -4.138 1.00 0.00 N ATOM 224 CA ASN A 17 -0.199 -10.801 -4.802 1.00 0.00 C ATOM 225 C ASN A 17 0.794 -10.306 -5.885 1.00 0.00 C ATOM 226 O ASN A 17 1.093 -11.030 -6.837 1.00 0.00 O ATOM 227 CB ASN A 17 -1.213 -11.865 -5.283 1.00 0.00 C ATOM 228 CG ASN A 17 -0.779 -13.267 -4.870 1.00 0.00 C ATOM 229 OD1 ASN A 17 -0.301 -14.063 -5.671 1.00 0.00 O ATOM 230 ND2 ASN A 17 -0.924 -13.595 -3.596 1.00 0.00 N ATOM 0 H ASN A 17 -0.616 -9.608 -3.165 1.00 0.00 H new ATOM 0 HA ASN A 17 0.449 -11.295 -4.079 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -2.197 -11.648 -4.866 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -1.309 -11.816 -6.368 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.637 -14.518 -3.271 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -1.323 -12.924 -2.939 1.00 0.00 H new ATOM 236 N VAL A 18 1.297 -9.065 -5.755 1.00 0.00 N ATOM 237 CA VAL A 18 2.121 -8.389 -6.782 1.00 0.00 C ATOM 238 C VAL A 18 3.457 -9.109 -7.064 1.00 0.00 C ATOM 239 O VAL A 18 3.868 -9.184 -8.223 1.00 0.00 O ATOM 240 CB VAL A 18 2.340 -6.895 -6.431 1.00 0.00 C ATOM 241 CG1 VAL A 18 3.348 -6.649 -5.293 1.00 0.00 C ATOM 242 CG2 VAL A 18 2.751 -6.079 -7.667 1.00 0.00 C ATOM 0 H VAL A 18 1.142 -8.494 -4.924 1.00 0.00 H new ATOM 0 HA VAL A 18 1.554 -8.440 -7.711 1.00 0.00 H new ATOM 0 HB VAL A 18 1.370 -6.556 -6.069 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.440 -5.578 -5.114 1.00 0.00 H new ATOM 0 HG12 VAL A 18 2.999 -7.140 -4.385 1.00 0.00 H new ATOM 0 HG13 VAL A 18 4.320 -7.055 -5.574 1.00 0.00 H new ATOM 0 HG21 VAL A 18 2.896 -5.037 -7.383 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.681 -6.477 -8.073 1.00 0.00 H new ATOM 0 HG23 VAL A 18 1.968 -6.144 -8.423 1.00 0.00 H new ATOM 252 N SER A 19 4.082 -9.680 -6.019 1.00 0.00 N ATOM 253 CA SER A 19 5.354 -10.439 -6.021 1.00 0.00 C ATOM 254 C SER A 19 5.535 -11.217 -4.710 1.00 0.00 C ATOM 255 O SER A 19 5.891 -12.417 -4.775 1.00 0.00 O ATOM 256 CB SER A 19 6.570 -9.521 -6.222 1.00 0.00 C ATOM 257 OG SER A 19 6.781 -9.271 -7.606 1.00 0.00 O ATOM 258 OXT SER A 19 5.321 -10.633 -3.622 1.00 0.00 O ATOM 0 H SER A 19 3.686 -9.621 -5.081 1.00 0.00 H new ATOM 0 HA SER A 19 5.296 -11.135 -6.858 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.413 -8.579 -5.696 1.00 0.00 H new ATOM 0 HB3 SER A 19 7.458 -9.983 -5.790 1.00 0.00 H new ATOM 0 HG SER A 19 5.916 -9.198 -8.061 1.00 0.00 H new