USER MOD reduce.3.24.130724 H: found=0, std=0, add=77, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 78 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 2 LYS NZ :NH3+ -169:sc= -0.025 (180deg=-0.18) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot -32:sc= 0.00386 USER MOD Single : A 8 ASN : amide:sc= -0.348 K(o=-0.35,f=-2.2!) USER MOD Single : A 10 GLN : amide:sc= -3.53 X(o=-3.5,f=-3!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 27 N LYS A 2 6.025 5.057 0.868 1.00 1.85 N ATOM 28 CA LYS A 2 5.403 5.036 -0.461 1.00 1.47 C ATOM 29 C LYS A 2 4.611 3.755 -0.734 1.00 1.21 C ATOM 30 O LYS A 2 3.381 3.772 -0.729 1.00 1.99 O ATOM 31 CB LYS A 2 6.458 5.248 -1.556 1.00 2.41 C ATOM 32 CG LYS A 2 6.754 6.713 -1.864 1.00 3.34 C ATOM 33 CD LYS A 2 7.284 7.462 -0.650 1.00 4.07 C ATOM 34 CE LYS A 2 7.519 8.929 -0.947 1.00 4.97 C ATOM 35 NZ LYS A 2 8.474 9.134 -2.070 1.00 5.50 N ATOM 0 HA LYS A 2 4.689 5.859 -0.478 1.00 1.47 H new ATOM 0 HB2 LYS A 2 7.383 4.758 -1.253 1.00 2.41 H new ATOM 0 HB3 LYS A 2 6.121 4.757 -2.469 1.00 2.41 H new ATOM 0 HG2 LYS A 2 7.484 6.772 -2.672 1.00 3.34 H new ATOM 0 HG3 LYS A 2 5.845 7.198 -2.219 1.00 3.34 H new ATOM 0 HD2 LYS A 2 6.575 7.368 0.172 1.00 4.07 H new ATOM 0 HD3 LYS A 2 8.217 7.005 -0.321 1.00 4.07 H new ATOM 0 HE2 LYS A 2 6.569 9.405 -1.190 1.00 4.97 H new ATOM 0 HE3 LYS A 2 7.902 9.421 -0.053 1.00 4.97 H new ATOM 0 HZ1 LYS A 2 8.746 10.137 -2.115 1.00 5.50 H new ATOM 0 HZ2 LYS A 2 9.322 8.552 -1.915 1.00 5.50 H new ATOM 0 HZ3 LYS A 2 8.022 8.857 -2.965 1.00 5.50 H new ATOM 49 N VAL A 3 5.309 2.655 -0.989 1.00 1.00 N ATOM 50 CA VAL A 3 4.647 1.398 -1.318 1.00 0.81 C ATOM 51 C VAL A 3 5.325 0.198 -0.643 1.00 0.68 C ATOM 52 O VAL A 3 6.080 -0.546 -1.273 1.00 0.89 O ATOM 53 CB VAL A 3 4.577 1.160 -2.850 1.00 1.19 C ATOM 54 CG1 VAL A 3 3.509 2.038 -3.480 1.00 1.82 C ATOM 55 CG2 VAL A 3 5.921 1.424 -3.515 1.00 2.01 C ATOM 0 H VAL A 3 6.328 2.607 -0.975 1.00 1.00 H new ATOM 0 HA VAL A 3 3.631 1.486 -0.934 1.00 0.81 H new ATOM 0 HB VAL A 3 4.317 0.113 -3.007 1.00 1.19 H new ATOM 0 HG11 VAL A 3 3.476 1.856 -4.554 1.00 1.82 H new ATOM 0 HG12 VAL A 3 2.539 1.802 -3.042 1.00 1.82 H new ATOM 0 HG13 VAL A 3 3.745 3.086 -3.296 1.00 1.82 H new ATOM 0 HG21 VAL A 3 5.837 1.248 -4.587 1.00 2.01 H new ATOM 0 HG22 VAL A 3 6.217 2.458 -3.339 1.00 2.01 H new ATOM 0 HG23 VAL A 3 6.672 0.755 -3.095 1.00 2.01 H new ATOM 65 N PRO A 4 5.061 -0.008 0.657 1.00 0.61 N ATOM 66 CA PRO A 4 5.620 -1.136 1.401 1.00 0.79 C ATOM 67 C PRO A 4 4.866 -2.440 1.148 1.00 0.95 C ATOM 68 O PRO A 4 5.441 -3.526 1.226 1.00 1.76 O ATOM 69 CB PRO A 4 5.458 -0.701 2.854 1.00 0.96 C ATOM 70 CG PRO A 4 4.246 0.164 2.853 1.00 0.77 C ATOM 71 CD PRO A 4 4.213 0.848 1.510 1.00 0.75 C ATOM 0 HA PRO A 4 6.649 -1.348 1.110 1.00 0.79 H new ATOM 0 HB2 PRO A 4 5.332 -1.560 3.513 1.00 0.96 H new ATOM 0 HB3 PRO A 4 6.334 -0.156 3.205 1.00 0.96 H new ATOM 0 HG2 PRO A 4 3.345 -0.429 3.009 1.00 0.77 H new ATOM 0 HG3 PRO A 4 4.290 0.895 3.660 1.00 0.77 H new ATOM 0 HD2 PRO A 4 3.197 0.918 1.122 1.00 0.75 H new ATOM 0 HD3 PRO A 4 4.602 1.864 1.569 1.00 0.75 H new ATOM 79 N THR A 5 3.583 -2.327 0.829 1.00 1.01 N ATOM 80 CA THR A 5 2.740 -3.492 0.638 1.00 1.21 C ATOM 81 C THR A 5 1.776 -3.272 -0.525 1.00 0.94 C ATOM 82 O THR A 5 1.193 -2.192 -0.666 1.00 1.74 O ATOM 83 CB THR A 5 1.956 -3.833 1.930 1.00 2.13 C ATOM 84 OG1 THR A 5 1.144 -4.997 1.735 1.00 2.94 O ATOM 85 CG2 THR A 5 1.078 -2.670 2.372 1.00 2.63 C ATOM 0 H THR A 5 3.105 -1.435 0.698 1.00 1.01 H new ATOM 0 HA THR A 5 3.387 -4.337 0.401 1.00 1.21 H new ATOM 0 HB THR A 5 2.689 -4.030 2.712 1.00 2.13 H new ATOM 0 HG1 THR A 5 0.657 -5.199 2.561 1.00 2.94 H new ATOM 0 HG21 THR A 5 0.542 -2.943 3.281 1.00 2.63 H new ATOM 0 HG22 THR A 5 1.701 -1.797 2.567 1.00 2.63 H new ATOM 0 HG23 THR A 5 0.361 -2.436 1.585 1.00 2.63 H new ATOM 93 N GLY A 6 1.637 -4.292 -1.366 1.00 0.93 N ATOM 94 CA GLY A 6 0.763 -4.200 -2.519 1.00 1.30 C ATOM 95 C GLY A 6 1.205 -3.125 -3.490 1.00 0.91 C ATOM 96 O GLY A 6 2.392 -2.803 -3.575 1.00 1.67 O ATOM 0 H GLY A 6 2.118 -5.186 -1.267 1.00 0.93 H new ATOM 0 HA2 GLY A 6 0.739 -5.162 -3.031 1.00 1.30 H new ATOM 0 HA3 GLY A 6 -0.253 -3.990 -2.186 1.00 1.30 H new ATOM 100 N SER A 7 0.257 -2.564 -4.220 1.00 0.94 N ATOM 101 CA SER A 7 0.552 -1.476 -5.136 1.00 1.39 C ATOM 102 C SER A 7 0.383 -0.142 -4.413 1.00 1.37 C ATOM 103 O SER A 7 0.802 0.911 -4.897 1.00 2.27 O ATOM 104 CB SER A 7 -0.364 -1.555 -6.362 1.00 2.10 C ATOM 105 OG SER A 7 0.032 -0.639 -7.370 1.00 2.59 O ATOM 0 H SER A 7 -0.724 -2.844 -4.196 1.00 0.94 H new ATOM 0 HA SER A 7 1.583 -1.559 -5.480 1.00 1.39 H new ATOM 0 HB2 SER A 7 -0.348 -2.568 -6.764 1.00 2.10 H new ATOM 0 HB3 SER A 7 -1.391 -1.346 -6.063 1.00 2.10 H new ATOM 0 HG SER A 7 0.423 0.157 -6.953 1.00 2.59 H new ATOM 111 N ASN A 8 -0.215 -0.217 -3.236 1.00 0.84 N ATOM 112 CA ASN A 8 -0.465 0.947 -2.399 1.00 0.87 C ATOM 113 C ASN A 8 -0.860 0.486 -1.002 1.00 0.68 C ATOM 114 O ASN A 8 -1.735 -0.375 -0.858 1.00 0.88 O ATOM 115 CB ASN A 8 -1.583 1.818 -2.990 1.00 1.18 C ATOM 116 CG ASN A 8 -1.874 3.051 -2.148 1.00 2.01 C ATOM 117 OD1 ASN A 8 -2.689 3.015 -1.227 1.00 2.80 O ATOM 118 ND2 ASN A 8 -1.219 4.154 -2.467 1.00 2.52 N ATOM 0 H ASN A 8 -0.544 -1.093 -2.830 1.00 0.84 H new ATOM 0 HA ASN A 8 0.445 1.544 -2.351 1.00 0.87 H new ATOM 0 HB2 ASN A 8 -1.302 2.128 -3.997 1.00 1.18 H new ATOM 0 HB3 ASN A 8 -2.492 1.223 -3.082 1.00 1.18 H new ATOM 0 HD21 ASN A 8 -1.382 5.014 -1.943 1.00 2.52 H new ATOM 0 HD22 ASN A 8 -0.551 4.145 -3.237 1.00 2.52 H new ATOM 125 N PRO A 9 -0.205 1.018 0.042 1.00 0.87 N ATOM 126 CA PRO A 9 -0.550 0.721 1.437 1.00 0.93 C ATOM 127 C PRO A 9 -1.889 1.333 1.844 1.00 0.96 C ATOM 128 O PRO A 9 -1.969 2.145 2.768 1.00 1.45 O ATOM 129 CB PRO A 9 0.593 1.357 2.230 1.00 1.59 C ATOM 130 CG PRO A 9 1.092 2.447 1.351 1.00 2.06 C ATOM 131 CD PRO A 9 0.950 1.927 -0.053 1.00 1.44 C ATOM 0 HA PRO A 9 -0.661 -0.349 1.611 1.00 0.93 H new ATOM 0 HB2 PRO A 9 0.244 1.746 3.187 1.00 1.59 H new ATOM 0 HB3 PRO A 9 1.377 0.632 2.448 1.00 1.59 H new ATOM 0 HG2 PRO A 9 0.514 3.360 1.492 1.00 2.06 H new ATOM 0 HG3 PRO A 9 2.131 2.689 1.577 1.00 2.06 H new ATOM 0 HD2 PRO A 9 0.771 2.733 -0.765 1.00 1.44 H new ATOM 0 HD3 PRO A 9 1.848 1.404 -0.382 1.00 1.44 H new ATOM 139 N GLN A 10 -2.938 0.930 1.150 1.00 1.00 N ATOM 140 CA GLN A 10 -4.277 1.418 1.425 1.00 1.62 C ATOM 141 C GLN A 10 -4.934 0.607 2.532 1.00 1.92 C ATOM 142 O GLN A 10 -6.087 0.856 2.883 1.00 2.47 O ATOM 143 CB GLN A 10 -5.129 1.386 0.145 1.00 2.07 C ATOM 144 CG GLN A 10 -5.078 0.066 -0.628 1.00 2.87 C ATOM 145 CD GLN A 10 -5.826 -1.075 0.044 1.00 3.51 C ATOM 146 OE1 GLN A 10 -5.434 -2.235 -0.065 1.00 4.11 O ATOM 147 NE2 GLN A 10 -6.920 -0.759 0.721 1.00 3.83 N ATOM 0 H GLN A 10 -2.886 0.259 0.384 1.00 1.00 H new ATOM 0 HA GLN A 10 -4.204 2.451 1.766 1.00 1.62 H new ATOM 0 HB2 GLN A 10 -6.165 1.596 0.410 1.00 2.07 H new ATOM 0 HB3 GLN A 10 -4.800 2.189 -0.514 1.00 2.07 H new ATOM 0 HG2 GLN A 10 -5.494 0.223 -1.623 1.00 2.87 H new ATOM 0 HG3 GLN A 10 -4.036 -0.225 -0.761 1.00 2.87 H new ATOM 0 HE21 GLN A 10 -7.214 0.215 0.789 1.00 3.83 H new ATOM 0 HE22 GLN A 10 -7.468 -1.490 1.174 1.00 3.83 H new ATOM 156 N LYS A 11 -4.176 -0.354 3.068 1.00 1.77 N ATOM 157 CA LYS A 11 -4.668 -1.287 4.082 1.00 2.28 C ATOM 158 C LYS A 11 -5.464 -0.573 5.164 1.00 2.91 C ATOM 159 O LYS A 11 -4.908 0.150 5.993 1.00 3.43 O ATOM 160 CB LYS A 11 -3.497 -2.048 4.707 1.00 2.82 C ATOM 161 CG LYS A 11 -2.828 -3.026 3.755 1.00 3.38 C ATOM 162 CD LYS A 11 -3.752 -4.183 3.410 1.00 4.36 C ATOM 163 CE LYS A 11 -3.983 -4.295 1.914 1.00 5.17 C ATOM 164 NZ LYS A 11 -4.821 -5.472 1.573 1.00 6.02 N ATOM 0 H LYS A 11 -3.201 -0.506 2.809 1.00 1.77 H new ATOM 0 HA LYS A 11 -5.337 -1.992 3.588 1.00 2.28 H new ATOM 0 HB2 LYS A 11 -2.755 -1.331 5.058 1.00 2.82 H new ATOM 0 HB3 LYS A 11 -3.854 -2.592 5.582 1.00 2.82 H new ATOM 0 HG2 LYS A 11 -2.537 -2.506 2.842 1.00 3.38 H new ATOM 0 HG3 LYS A 11 -1.914 -3.411 4.208 1.00 3.38 H new ATOM 0 HD2 LYS A 11 -3.323 -5.114 3.782 1.00 4.36 H new ATOM 0 HD3 LYS A 11 -4.708 -4.048 3.916 1.00 4.36 H new ATOM 0 HE2 LYS A 11 -4.466 -3.388 1.552 1.00 5.17 H new ATOM 0 HE3 LYS A 11 -3.023 -4.371 1.403 1.00 5.17 H new ATOM 0 HZ1 LYS A 11 -4.957 -5.515 0.543 1.00 6.02 H new ATOM 0 HZ2 LYS A 11 -4.348 -6.340 1.896 1.00 6.02 H new ATOM 0 HZ3 LYS A 11 -5.746 -5.387 2.041 1.00 6.02 H new