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+ 170:sc= -0.0185 (180deg=-0.203) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.0477 K(o=-0.048,f=-1.4!) USER MOD Single : A 10 GLN : amide:sc= -0.204 X(o=-0.2,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 27 N LYS A 2 7.575 5.177 -0.104 1.00 1.85 N ATOM 28 CA LYS A 2 6.151 4.894 -0.007 1.00 1.47 C ATOM 29 C LYS A 2 5.878 3.466 -0.449 1.00 1.21 C ATOM 30 O LYS A 2 6.735 2.831 -1.064 1.00 1.99 O ATOM 31 CB LYS A 2 5.321 5.874 -0.856 1.00 2.41 C ATOM 32 CG LYS A 2 5.559 5.774 -2.360 1.00 3.34 C ATOM 33 CD LYS A 2 6.837 6.481 -2.784 1.00 4.07 C ATOM 34 CE LYS A 2 7.126 6.279 -4.258 1.00 4.97 C ATOM 35 NZ LYS A 2 5.991 6.707 -5.119 1.00 5.50 N ATOM 0 HA LYS A 2 5.853 5.018 1.034 1.00 1.47 H new ATOM 0 HB2 LYS A 2 4.263 5.700 -0.657 1.00 2.41 H new ATOM 0 HB3 LYS A 2 5.543 6.891 -0.534 1.00 2.41 H new ATOM 0 HG2 LYS A 2 5.612 4.724 -2.649 1.00 3.34 H new ATOM 0 HG3 LYS A 2 4.712 6.208 -2.891 1.00 3.34 H new ATOM 0 HD2 LYS A 2 6.751 7.547 -2.573 1.00 4.07 H new ATOM 0 HD3 LYS A 2 7.673 6.106 -2.194 1.00 4.07 H new ATOM 0 HE2 LYS A 2 8.019 6.841 -4.531 1.00 4.97 H new ATOM 0 HE3 LYS A 2 7.343 5.227 -4.443 1.00 4.97 H new ATOM 0 HZ1 LYS A 2 6.293 6.711 -6.114 1.00 5.50 H new ATOM 0 HZ2 LYS A 2 5.197 6.046 -5.000 1.00 5.50 H new ATOM 0 HZ3 LYS A 2 5.689 7.664 -4.845 1.00 5.50 H new ATOM 49 N VAL A 3 4.688 2.972 -0.128 1.00 1.00 N ATOM 50 CA VAL A 3 4.258 1.636 -0.528 1.00 0.81 C ATOM 51 C VAL A 3 5.168 0.557 0.068 1.00 0.68 C ATOM 52 O VAL A 3 6.115 0.099 -0.579 1.00 0.89 O ATOM 53 CB VAL A 3 4.212 1.491 -2.072 1.00 1.19 C ATOM 54 CG1 VAL A 3 3.759 0.097 -2.481 1.00 1.82 C ATOM 55 CG2 VAL A 3 3.296 2.546 -2.679 1.00 2.01 C ATOM 0 H VAL A 3 3.994 3.485 0.416 1.00 1.00 H new ATOM 0 HA VAL A 3 3.250 1.498 -0.138 1.00 0.81 H new ATOM 0 HB VAL A 3 5.222 1.642 -2.453 1.00 1.19 H new ATOM 0 HG11 VAL A 3 3.737 0.026 -3.568 1.00 1.82 H new ATOM 0 HG12 VAL A 3 4.454 -0.643 -2.083 1.00 1.82 H new ATOM 0 HG13 VAL A 3 2.761 -0.092 -2.085 1.00 1.82 H new ATOM 0 HG21 VAL A 3 3.275 2.430 -3.763 1.00 2.01 H new ATOM 0 HG22 VAL A 3 2.288 2.425 -2.282 1.00 2.01 H new ATOM 0 HG23 VAL A 3 3.668 3.539 -2.428 1.00 2.01 H new ATOM 65 N PRO A 4 4.914 0.157 1.329 1.00 0.61 N ATOM 66 CA PRO A 4 5.632 -0.950 1.967 1.00 0.79 C ATOM 67 C PRO A 4 5.545 -2.227 1.136 1.00 0.95 C ATOM 68 O PRO A 4 6.560 -2.836 0.799 1.00 1.76 O ATOM 69 CB PRO A 4 4.919 -1.130 3.317 1.00 0.96 C ATOM 70 CG PRO A 4 3.653 -0.345 3.209 1.00 0.77 C ATOM 71 CD PRO A 4 3.939 0.767 2.244 1.00 0.75 C ATOM 0 HA PRO A 4 6.696 -0.741 2.074 1.00 0.79 H new ATOM 0 HB2 PRO A 4 4.713 -2.182 3.514 1.00 0.96 H new ATOM 0 HB3 PRO A 4 5.537 -0.767 4.138 1.00 0.96 H new ATOM 0 HG2 PRO A 4 2.835 -0.971 2.852 1.00 0.77 H new ATOM 0 HG3 PRO A 4 3.353 0.048 4.180 1.00 0.77 H new ATOM 0 HD2 PRO A 4 3.039 1.090 1.720 1.00 0.75 H new ATOM 0 HD3 PRO A 4 4.348 1.644 2.746 1.00 0.75 H new ATOM 79 N THR A 5 4.324 -2.612 0.793 1.00 1.01 N ATOM 80 CA THR A 5 4.085 -3.769 -0.053 1.00 1.21 C ATOM 81 C THR A 5 2.627 -3.787 -0.502 1.00 0.94 C ATOM 82 O THR A 5 1.720 -3.597 0.307 1.00 1.74 O ATOM 83 CB THR A 5 4.440 -5.095 0.667 1.00 2.13 C ATOM 84 OG1 THR A 5 4.152 -6.214 -0.182 1.00 2.94 O ATOM 85 CG2 THR A 5 3.681 -5.241 1.980 1.00 2.63 C ATOM 0 H THR A 5 3.475 -2.132 1.093 1.00 1.01 H new ATOM 0 HA THR A 5 4.736 -3.687 -0.924 1.00 1.21 H new ATOM 0 HB THR A 5 5.506 -5.071 0.891 1.00 2.13 H new ATOM 0 HG1 THR A 5 4.382 -7.045 0.283 1.00 2.94 H new ATOM 0 HG21 THR A 5 3.956 -6.182 2.456 1.00 2.63 H new ATOM 0 HG22 THR A 5 3.935 -4.412 2.641 1.00 2.63 H new ATOM 0 HG23 THR A 5 2.609 -5.233 1.783 1.00 2.63 H new ATOM 93 N GLY A 6 2.406 -3.976 -1.792 1.00 0.93 N ATOM 94 CA GLY A 6 1.054 -4.004 -2.311 1.00 1.30 C ATOM 95 C GLY A 6 0.861 -3.030 -3.453 1.00 0.91 C ATOM 96 O GLY A 6 1.801 -2.338 -3.849 1.00 1.67 O ATOM 0 H GLY A 6 3.137 -4.111 -2.490 1.00 0.93 H new ATOM 0 HA2 GLY A 6 0.818 -5.012 -2.651 1.00 1.30 H new ATOM 0 HA3 GLY A 6 0.354 -3.766 -1.510 1.00 1.30 H new ATOM 100 N SER A 7 -0.356 -2.964 -3.975 1.00 0.94 N ATOM 101 CA SER A 7 -0.650 -2.107 -5.113 1.00 1.39 C ATOM 102 C SER A 7 -0.761 -0.650 -4.690 1.00 1.37 C ATOM 103 O SER A 7 -0.291 0.250 -5.387 1.00 2.27 O ATOM 104 CB SER A 7 -1.939 -2.560 -5.801 1.00 2.10 C ATOM 105 OG SER A 7 -2.215 -1.783 -6.957 1.00 2.59 O ATOM 0 H SER A 7 -1.155 -3.494 -3.628 1.00 0.94 H new ATOM 0 HA SER A 7 0.176 -2.191 -5.820 1.00 1.39 H new ATOM 0 HB2 SER A 7 -1.854 -3.610 -6.080 1.00 2.10 H new ATOM 0 HB3 SER A 7 -2.772 -2.482 -5.102 1.00 2.10 H new ATOM 0 HG SER A 7 -3.044 -2.099 -7.373 1.00 2.59 H new ATOM 111 N ASN A 8 -1.373 -0.436 -3.546 1.00 0.84 N ATOM 112 CA ASN A 8 -1.587 0.910 -3.022 1.00 0.87 C ATOM 113 C ASN A 8 -1.870 0.884 -1.520 1.00 0.68 C ATOM 114 O ASN A 8 -2.926 1.326 -1.065 1.00 0.88 O ATOM 115 CB ASN A 8 -2.733 1.606 -3.776 1.00 1.18 C ATOM 116 CG ASN A 8 -3.984 0.749 -3.914 1.00 2.01 C ATOM 117 OD1 ASN A 8 -4.307 -0.071 -3.052 1.00 2.80 O ATOM 118 ND2 ASN A 8 -4.698 0.931 -5.009 1.00 2.52 N ATOM 0 H ASN A 8 -1.737 -1.180 -2.950 1.00 0.84 H new ATOM 0 HA ASN A 8 -0.670 1.479 -3.178 1.00 0.87 H new ATOM 0 HB2 ASN A 8 -2.991 2.529 -3.256 1.00 1.18 H new ATOM 0 HB3 ASN A 8 -2.384 1.887 -4.770 1.00 1.18 H new ATOM 0 HD21 ASN A 8 -5.546 0.385 -5.162 1.00 2.52 H new ATOM 0 HD22 ASN A 8 -4.402 1.618 -5.702 1.00 2.52 H new ATOM 125 N PRO A 9 -0.907 0.398 -0.721 1.00 0.87 N ATOM 126 CA PRO A 9 -1.073 0.259 0.725 1.00 0.93 C ATOM 127 C PRO A 9 -0.849 1.569 1.465 1.00 0.96 C ATOM 128 O PRO A 9 -0.053 1.647 2.402 1.00 1.45 O ATOM 129 CB PRO A 9 -0.003 -0.764 1.090 1.00 1.59 C ATOM 130 CG PRO A 9 1.090 -0.525 0.108 1.00 2.06 C ATOM 131 CD PRO A 9 0.431 -0.040 -1.158 1.00 1.44 C ATOM 0 HA PRO A 9 -2.084 -0.041 1.001 1.00 0.93 H new ATOM 0 HB2 PRO A 9 0.346 -0.626 2.114 1.00 1.59 H new ATOM 0 HB3 PRO A 9 -0.386 -1.782 1.018 1.00 1.59 H new ATOM 0 HG2 PRO A 9 1.796 0.215 0.486 1.00 2.06 H new ATOM 0 HG3 PRO A 9 1.654 -1.440 -0.074 1.00 2.06 H new ATOM 0 HD2 PRO A 9 0.991 0.779 -1.610 1.00 1.44 H new ATOM 0 HD3 PRO A 9 0.367 -0.833 -1.903 1.00 1.44 H new ATOM 139 N GLN A 10 -1.552 2.597 1.021 1.00 1.00 N ATOM 140 CA GLN A 10 -1.588 3.867 1.723 1.00 1.62 C ATOM 141 C GLN A 10 -2.223 3.675 3.093 1.00 1.92 C ATOM 142 O GLN A 10 -1.803 4.276 4.081 1.00 2.47 O ATOM 143 CB GLN A 10 -2.392 4.888 0.912 1.00 2.07 C ATOM 144 CG GLN A 10 -3.610 4.281 0.227 1.00 2.87 C ATOM 145 CD GLN A 10 -4.560 5.320 -0.324 1.00 3.51 C ATOM 146 OE1 GLN A 10 -4.410 5.785 -1.453 1.00 4.11 O ATOM 147 NE2 GLN A 10 -5.573 5.660 0.453 1.00 3.83 N ATOM 0 H GLN A 10 -2.111 2.575 0.168 1.00 1.00 H new ATOM 0 HA GLN A 10 -0.571 4.238 1.848 1.00 1.62 H new ATOM 0 HB2 GLN A 10 -2.717 5.692 1.572 1.00 2.07 H new ATOM 0 HB3 GLN A 10 -1.744 5.336 0.158 1.00 2.07 H new ATOM 0 HG2 GLN A 10 -3.278 3.634 -0.585 1.00 2.87 H new ATOM 0 HG3 GLN A 10 -4.143 3.651 0.939 1.00 2.87 H new ATOM 0 HE21 GLN A 10 -5.662 5.251 1.383 1.00 3.83 H new ATOM 0 HE22 GLN A 10 -6.266 6.331 0.122 1.00 3.83 H new ATOM 156 N LYS A 11 -3.216 2.788 3.124 1.00 1.77 N ATOM 157 CA LYS A 11 -4.025 2.516 4.314 1.00 2.28 C ATOM 158 C LYS A 11 -5.204 1.638 3.916 1.00 2.91 C ATOM 159 O LYS A 11 -6.290 1.712 4.496 1.00 3.43 O ATOM 160 CB LYS A 11 -4.534 3.818 4.960 1.00 2.82 C ATOM 161 CG LYS A 11 -5.364 4.692 4.031 1.00 3.38 C ATOM 162 CD LYS A 11 -5.841 5.952 4.735 1.00 4.36 C ATOM 163 CE LYS A 11 -6.701 6.808 3.821 1.00 5.17 C ATOM 164 NZ LYS A 11 -7.103 8.085 4.467 1.00 6.02 N ATOM 0 H LYS A 11 -3.486 2.230 2.314 1.00 1.77 H new ATOM 0 HA LYS A 11 -3.404 2.005 5.050 1.00 2.28 H new ATOM 0 HB2 LYS A 11 -5.133 3.566 5.835 1.00 2.82 H new ATOM 0 HB3 LYS A 11 -3.679 4.393 5.314 1.00 2.82 H new ATOM 0 HG2 LYS A 11 -4.771 4.964 3.158 1.00 3.38 H new ATOM 0 HG3 LYS A 11 -6.224 4.128 3.669 1.00 3.38 H new ATOM 0 HD2 LYS A 11 -6.411 5.680 5.623 1.00 4.36 H new ATOM 0 HD3 LYS A 11 -4.980 6.529 5.073 1.00 4.36 H new ATOM 0 HE2 LYS A 11 -6.152 7.023 2.904 1.00 5.17 H new ATOM 0 HE3 LYS A 11 -7.593 6.250 3.535 1.00 5.17 H new ATOM 0 HZ1 LYS A 11 -7.688 8.638 3.809 1.00 6.02 H new ATOM 0 HZ2 LYS A 11 -7.649 7.881 5.328 1.00 6.02 H new ATOM 0 HZ3 LYS A 11 -6.253 8.630 4.716 1.00 6.02 H new