USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=3 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 X(o=0,f=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 160:sc= 0.414 (180deg=0.238) USER MOD Single : A 13 ASN : amide:sc= 0 K(o=0,f=-0.87) USER MOD Single : A 17 ASN : amide:sc= 0.524 K(o=0.52,f=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 62 N GLY A 5 1.284 8.166 2.903 1.00 0.00 N ATOM 63 CA GLY A 5 2.223 7.965 1.793 1.00 0.00 C ATOM 64 C GLY A 5 1.942 6.648 1.070 1.00 0.00 C ATOM 65 O GLY A 5 1.030 6.576 0.249 1.00 0.00 O ATOM 0 HA2 GLY A 5 2.143 8.794 1.090 1.00 0.00 H new ATOM 0 HA3 GLY A 5 3.245 7.965 2.172 1.00 0.00 H new ATOM 69 N VAL A 6 2.717 5.606 1.388 1.00 0.00 N ATOM 70 CA VAL A 6 2.615 4.272 0.752 1.00 0.00 C ATOM 71 C VAL A 6 1.789 3.276 1.590 1.00 0.00 C ATOM 72 O VAL A 6 1.261 2.309 1.041 1.00 0.00 O ATOM 73 CB VAL A 6 4.017 3.699 0.427 1.00 0.00 C ATOM 74 CG1 VAL A 6 3.924 2.351 -0.307 1.00 0.00 C ATOM 75 CG2 VAL A 6 4.814 4.682 -0.449 1.00 0.00 C ATOM 0 H VAL A 6 3.444 5.657 2.102 1.00 0.00 H new ATOM 0 HA VAL A 6 2.077 4.414 -0.185 1.00 0.00 H new ATOM 0 HB VAL A 6 4.526 3.549 1.379 1.00 0.00 H new ATOM 0 HG11 VAL A 6 4.928 1.981 -0.518 1.00 0.00 H new ATOM 0 HG12 VAL A 6 3.396 1.632 0.319 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.382 2.483 -1.243 1.00 0.00 H new ATOM 0 HG21 VAL A 6 5.796 4.262 -0.667 1.00 0.00 H new ATOM 0 HG22 VAL A 6 4.278 4.854 -1.382 1.00 0.00 H new ATOM 0 HG23 VAL A 6 4.933 5.627 0.081 1.00 0.00 H new ATOM 85 N GLY A 7 1.601 3.533 2.894 1.00 0.00 N ATOM 86 CA GLY A 7 0.894 2.635 3.833 1.00 0.00 C ATOM 87 C GLY A 7 -0.540 2.275 3.418 1.00 0.00 C ATOM 88 O GLY A 7 -1.016 1.200 3.783 1.00 0.00 O ATOM 0 H GLY A 7 1.941 4.386 3.338 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.469 1.715 3.938 1.00 0.00 H new ATOM 0 HA3 GLY A 7 0.866 3.107 4.815 1.00 0.00 H new ATOM 92 N GLN A 8 -1.169 3.156 2.627 1.00 0.00 N ATOM 93 CA GLN A 8 -2.435 3.065 1.874 1.00 0.00 C ATOM 94 C GLN A 8 -2.926 4.473 1.477 1.00 0.00 C ATOM 95 O GLN A 8 -3.833 5.038 2.083 1.00 0.00 O ATOM 96 CB GLN A 8 -3.515 2.134 2.485 1.00 0.00 C ATOM 97 CG GLN A 8 -3.445 0.688 1.926 1.00 0.00 C ATOM 98 CD GLN A 8 -4.250 -0.296 2.776 1.00 0.00 C ATOM 99 OE1 GLN A 8 -5.445 -0.499 2.586 1.00 0.00 O ATOM 100 NE2 GLN A 8 -3.632 -0.947 3.742 1.00 0.00 N ATOM 0 H GLN A 8 -0.747 4.073 2.479 1.00 0.00 H new ATOM 0 HA GLN A 8 -2.211 2.531 0.950 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -3.395 2.107 3.568 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.503 2.549 2.284 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -3.822 0.676 0.903 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -2.405 0.365 1.886 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -2.639 -0.787 3.910 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -4.147 -1.610 4.321 1.00 0.00 H new ATOM 107 N SER A 9 -2.295 5.049 0.443 1.00 0.00 N ATOM 108 CA SER A 9 -2.729 6.283 -0.252 1.00 0.00 C ATOM 109 C SER A 9 -2.305 6.274 -1.750 1.00 0.00 C ATOM 110 O SER A 9 -2.276 7.302 -2.434 1.00 0.00 O ATOM 111 CB SER A 9 -2.211 7.523 0.500 1.00 0.00 C ATOM 112 OG SER A 9 -3.036 8.662 0.270 1.00 0.00 O ATOM 0 H SER A 9 -1.438 4.660 0.050 1.00 0.00 H new ATOM 0 HA SER A 9 -3.818 6.324 -0.246 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.173 7.311 1.569 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.192 7.742 0.182 1.00 0.00 H new ATOM 0 HG SER A 9 -2.679 9.430 0.763 1.00 0.00 H new ATOM 118 N TRP A 10 -1.942 5.089 -2.267 1.00 0.00 N ATOM 119 CA TRP A 10 -1.316 4.836 -3.580 1.00 0.00 C ATOM 120 C TRP A 10 -2.329 4.573 -4.729 1.00 0.00 C ATOM 121 O TRP A 10 -1.951 4.580 -5.900 1.00 0.00 O ATOM 122 CB TRP A 10 -0.369 3.638 -3.366 1.00 0.00 C ATOM 123 CG TRP A 10 -1.047 2.401 -2.849 1.00 0.00 C ATOM 124 CD1 TRP A 10 -1.154 2.011 -1.558 1.00 0.00 C ATOM 125 CD2 TRP A 10 -1.712 1.356 -3.606 1.00 0.00 C ATOM 126 NE1 TRP A 10 -1.967 0.906 -1.458 1.00 0.00 N ATOM 127 CE2 TRP A 10 -2.334 0.454 -2.699 1.00 0.00 C ATOM 128 CE3 TRP A 10 -1.871 1.092 -4.975 1.00 0.00 C ATOM 129 CZ2 TRP A 10 -3.123 -0.618 -3.121 1.00 0.00 C ATOM 130 CZ3 TRP A 10 -2.563 -0.051 -5.407 1.00 0.00 C ATOM 131 CH2 TRP A 10 -3.209 -0.894 -4.491 1.00 0.00 C ATOM 0 H TRP A 10 -2.086 4.224 -1.747 1.00 0.00 H new ATOM 0 HA TRP A 10 -0.785 5.728 -3.912 1.00 0.00 H new ATOM 0 HB2 TRP A 10 0.120 3.402 -4.311 1.00 0.00 H new ATOM 0 HB3 TRP A 10 0.414 3.929 -2.666 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -0.670 2.498 -0.724 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.258 0.480 -0.578 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -1.457 1.774 -5.703 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.657 -1.223 -2.404 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -2.598 -0.285 -6.461 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.768 -1.749 -4.840 1.00 0.00 H new ATOM 141 N LYS A 11 -3.595 4.347 -4.346 1.00 0.00 N ATOM 142 CA LYS A 11 -4.896 4.167 -5.049 1.00 0.00 C ATOM 143 C LYS A 11 -5.816 3.261 -4.196 1.00 0.00 C ATOM 144 O LYS A 11 -7.017 3.508 -4.099 1.00 0.00 O ATOM 145 CB LYS A 11 -4.839 3.784 -6.550 1.00 0.00 C ATOM 146 CG LYS A 11 -4.581 2.299 -6.835 1.00 0.00 C ATOM 147 CD LYS A 11 -5.856 1.445 -6.968 1.00 0.00 C ATOM 148 CE LYS A 11 -5.557 -0.035 -6.671 1.00 0.00 C ATOM 149 NZ LYS A 11 -6.784 -0.872 -6.737 1.00 0.00 N ATOM 0 H LYS A 11 -3.767 4.271 -3.344 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.337 5.161 -5.126 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.782 4.069 -7.017 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.055 4.371 -7.029 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.004 2.213 -7.755 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.966 1.889 -6.034 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.618 1.812 -6.280 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.262 1.544 -7.975 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.824 -0.408 -7.386 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.110 -0.124 -5.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.518 -1.868 -6.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.320 -0.773 -5.851 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.374 -0.561 -7.535 1.00 0.00 H new ATOM 159 N GLU A 12 -5.199 2.252 -3.557 1.00 0.00 N ATOM 160 CA GLU A 12 -5.718 1.362 -2.499 1.00 0.00 C ATOM 161 C GLU A 12 -6.555 0.166 -2.988 1.00 0.00 C ATOM 162 O GLU A 12 -7.155 0.204 -4.061 1.00 0.00 O ATOM 163 CB GLU A 12 -6.386 2.160 -1.372 1.00 0.00 C ATOM 164 CG GLU A 12 -5.403 3.178 -0.767 1.00 0.00 C ATOM 165 CD GLU A 12 -6.189 4.179 0.097 1.00 0.00 C ATOM 166 OE1 GLU A 12 -6.773 3.774 1.131 1.00 0.00 O ATOM 167 OE2 GLU A 12 -6.285 5.365 -0.300 1.00 0.00 O ATOM 0 H GLU A 12 -4.234 2.015 -3.788 1.00 0.00 H new ATOM 0 HA GLU A 12 -4.837 0.876 -2.079 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.263 2.680 -1.758 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -6.735 1.479 -0.596 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -4.654 2.666 -0.163 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -4.869 3.702 -1.559 1.00 0.00 H new ATOM 172 N ASN A 13 -6.527 -0.911 -2.188 1.00 0.00 N ATOM 173 CA ASN A 13 -7.032 -2.277 -2.429 1.00 0.00 C ATOM 174 C ASN A 13 -5.991 -3.121 -3.209 1.00 0.00 C ATOM 175 O ASN A 13 -5.973 -3.108 -4.443 1.00 0.00 O ATOM 176 CB ASN A 13 -8.438 -2.300 -3.067 1.00 0.00 C ATOM 177 CG ASN A 13 -9.083 -3.687 -3.068 1.00 0.00 C ATOM 178 OD1 ASN A 13 -8.636 -4.622 -2.410 1.00 0.00 O ATOM 179 ND2 ASN A 13 -10.166 -3.860 -3.805 1.00 0.00 N ATOM 0 H ASN A 13 -6.108 -0.842 -1.261 1.00 0.00 H new ATOM 0 HA ASN A 13 -7.165 -2.750 -1.456 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -9.085 -1.607 -2.528 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -8.369 -1.939 -4.093 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -10.629 -4.769 -3.826 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -10.539 -3.085 -4.353 1.00 0.00 H new ATOM 198 N PRO A 15 -1.901 -3.582 -2.583 1.00 0.00 N ATOM 199 CA PRO A 15 -0.670 -2.904 -2.996 1.00 0.00 C ATOM 200 C PRO A 15 0.363 -3.895 -3.544 1.00 0.00 C ATOM 201 O PRO A 15 0.487 -5.019 -3.053 1.00 0.00 O ATOM 202 CB PRO A 15 -0.130 -2.180 -1.752 1.00 0.00 C ATOM 203 CG PRO A 15 -0.700 -3.003 -0.596 1.00 0.00 C ATOM 204 CD PRO A 15 -2.033 -3.527 -1.133 1.00 0.00 C ATOM 0 HA PRO A 15 -0.873 -2.201 -3.804 1.00 0.00 H new ATOM 0 HB2 PRO A 15 0.960 -2.164 -1.736 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -0.465 -1.143 -1.712 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.032 -3.820 -0.321 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -0.842 -2.393 0.296 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -2.255 -4.514 -0.726 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -2.853 -2.871 -0.843 1.00 0.00 H new ATOM 209 N LEU A 16 1.144 -3.442 -4.534 1.00 0.00 N ATOM 210 CA LEU A 16 2.298 -4.162 -5.080 1.00 0.00 C ATOM 211 C LEU A 16 3.589 -3.543 -4.543 1.00 0.00 C ATOM 212 O LEU A 16 3.817 -2.336 -4.642 1.00 0.00 O ATOM 213 CB LEU A 16 2.214 -4.147 -6.613 1.00 0.00 C ATOM 214 CG LEU A 16 3.223 -5.026 -7.386 1.00 0.00 C ATOM 215 CD1 LEU A 16 2.662 -5.303 -8.791 1.00 0.00 C ATOM 216 CD2 LEU A 16 4.608 -4.375 -7.550 1.00 0.00 C ATOM 0 H LEU A 16 0.985 -2.542 -4.987 1.00 0.00 H new ATOM 0 HA LEU A 16 2.295 -5.205 -4.764 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.209 -4.456 -6.899 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.338 -3.117 -6.948 1.00 0.00 H new ATOM 0 HG LEU A 16 3.355 -5.937 -6.802 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.365 -5.923 -9.348 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.708 -5.823 -8.706 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.515 -4.359 -9.317 1.00 0.00 H new ATOM 0 HD21 LEU A 16 5.264 -5.049 -8.102 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.507 -3.438 -8.097 1.00 0.00 H new ATOM 0 HD23 LEU A 16 5.036 -4.177 -6.567 1.00 0.00 H new ATOM 227 N ASN A 17 4.427 -4.408 -3.973 1.00 0.00 N ATOM 228 CA ASN A 17 5.621 -3.996 -3.203 1.00 0.00 C ATOM 229 C ASN A 17 6.758 -5.035 -3.098 1.00 0.00 C ATOM 230 O ASN A 17 7.723 -4.843 -2.357 1.00 0.00 O ATOM 231 CB ASN A 17 5.145 -3.545 -1.807 1.00 0.00 C ATOM 232 CG ASN A 17 5.886 -2.319 -1.265 1.00 0.00 C ATOM 233 OD1 ASN A 17 5.316 -1.244 -1.121 1.00 0.00 O ATOM 234 ND2 ASN A 17 7.164 -2.429 -0.946 1.00 0.00 N ATOM 0 H ASN A 17 4.305 -5.419 -4.027 1.00 0.00 H new ATOM 0 HA ASN A 17 6.088 -3.184 -3.760 1.00 0.00 H new ATOM 0 HB2 ASN A 17 4.079 -3.323 -1.852 1.00 0.00 H new ATOM 0 HB3 ASN A 17 5.269 -4.371 -1.107 1.00 0.00 H new ATOM 0 HD21 ASN A 17 7.670 -1.622 -0.582 1.00 0.00 H new ATOM 0 HD22 ASN A 17 7.644 -3.321 -1.064 1.00 0.00 H new ATOM 240 N VAL A 18 6.634 -6.142 -3.822 1.00 0.00 N ATOM 241 CA VAL A 18 7.476 -7.351 -3.712 1.00 0.00 C ATOM 242 C VAL A 18 7.502 -8.111 -5.050 1.00 0.00 C ATOM 243 O VAL A 18 8.578 -8.472 -5.527 1.00 0.00 O ATOM 244 CB VAL A 18 6.920 -8.258 -2.581 1.00 0.00 C ATOM 245 CG1 VAL A 18 7.419 -9.716 -2.641 1.00 0.00 C ATOM 246 CG2 VAL A 18 7.231 -7.722 -1.171 1.00 0.00 C ATOM 0 H VAL A 18 5.913 -6.236 -4.538 1.00 0.00 H new ATOM 0 HA VAL A 18 8.498 -7.060 -3.470 1.00 0.00 H new ATOM 0 HB VAL A 18 5.845 -8.242 -2.761 1.00 0.00 H new ATOM 0 HG11 VAL A 18 6.985 -10.283 -1.818 1.00 0.00 H new ATOM 0 HG12 VAL A 18 7.119 -10.164 -3.588 1.00 0.00 H new ATOM 0 HG13 VAL A 18 8.506 -9.732 -2.560 1.00 0.00 H new ATOM 0 HG21 VAL A 18 6.816 -8.400 -0.425 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.311 -7.652 -1.038 1.00 0.00 H new ATOM 0 HG23 VAL A 18 6.786 -6.734 -1.051 1.00 0.00 H new ATOM 256 N SER A 19 6.324 -8.324 -5.659 1.00 0.00 N ATOM 257 CA SER A 19 6.126 -9.111 -6.894 1.00 0.00 C ATOM 258 C SER A 19 4.725 -8.902 -7.487 1.00 0.00 C ATOM 259 O SER A 19 3.730 -9.019 -6.734 1.00 0.00 O ATOM 260 CB SER A 19 6.373 -10.599 -6.613 1.00 0.00 C ATOM 261 OG SER A 19 6.419 -11.312 -7.840 1.00 0.00 O ATOM 262 OXT SER A 19 4.627 -8.575 -8.693 1.00 0.00 O ATOM 0 H SER A 19 5.451 -7.941 -5.295 1.00 0.00 H new ATOM 0 HA SER A 19 6.847 -8.760 -7.632 1.00 0.00 H new ATOM 0 HB2 SER A 19 7.310 -10.727 -6.071 1.00 0.00 H new ATOM 0 HB3 SER A 19 5.581 -10.997 -5.979 1.00 0.00 H new ATOM 0 HG SER A 19 6.578 -12.262 -7.660 1.00 0.00 H new