USER MOD reduce.3.24.130724 H: found=0, std=0, add=96, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 96 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 4 ASN : amide:sc= 1.16 X(o=2.1,f=2) USER MOD Set 1.2: A 7 THR OG1 : rot 180:sc= 0.985 USER MOD Single : A 1 LYS N :NH3+ 136:sc= 0.0292 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0093) USER MOD Single : A 11 THR OG1 : rot 84:sc= 0.346 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.330 2.242 -1.125 1.00 0.00 N ATOM 2 CA LYS A 1 -7.990 1.695 -1.436 1.00 0.00 C ATOM 3 C LYS A 1 -6.977 2.829 -1.503 1.00 0.00 C ATOM 4 O LYS A 1 -7.301 3.859 -2.087 1.00 0.00 O ATOM 5 CB LYS A 1 -7.962 0.935 -2.776 1.00 0.00 C ATOM 6 CG LYS A 1 -8.728 -0.393 -2.747 1.00 0.00 C ATOM 7 CD LYS A 1 -8.430 -1.220 -4.007 1.00 0.00 C ATOM 8 CE LYS A 1 -8.990 -2.636 -3.843 1.00 0.00 C ATOM 9 NZ LYS A 1 -8.902 -3.408 -5.105 1.00 0.00 N ATOM 0 H1 LYS A 1 -10.040 1.792 -1.738 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.561 2.050 -0.129 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.333 3.269 -1.290 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.740 0.993 -0.641 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -8.385 1.571 -3.553 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -6.926 0.741 -3.052 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.449 -0.960 -1.859 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -9.798 -0.200 -2.678 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.874 -0.742 -4.880 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -7.355 -1.262 -4.179 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -8.440 -3.156 -3.059 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -10.030 -2.581 -3.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -9.290 -4.361 -4.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -9.447 -2.924 -5.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -7.907 -3.481 -5.399 1.00 0.00 H new ATOM 25 N THR A 2 -5.773 2.629 -0.958 1.00 0.00 N ATOM 26 CA THR A 2 -4.676 3.613 -1.000 1.00 0.00 C ATOM 27 C THR A 2 -3.396 2.919 -1.470 1.00 0.00 C ATOM 28 O THR A 2 -3.149 1.779 -1.090 1.00 0.00 O ATOM 29 CB THR A 2 -4.464 4.254 0.385 1.00 0.00 C ATOM 30 OG1 THR A 2 -5.698 4.658 0.936 1.00 0.00 O ATOM 31 CG2 THR A 2 -3.585 5.504 0.314 1.00 0.00 C ATOM 0 H THR A 2 -5.525 1.769 -0.468 1.00 0.00 H new ATOM 0 HA THR A 2 -4.935 4.408 -1.699 1.00 0.00 H new ATOM 0 HB THR A 2 -3.980 3.494 0.998 1.00 0.00 H new ATOM 0 HG1 THR A 2 -5.547 5.062 1.816 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.464 5.921 1.314 1.00 0.00 H new ATOM 0 HG22 THR A 2 -2.608 5.239 -0.090 1.00 0.00 H new ATOM 0 HG23 THR A 2 -4.056 6.244 -0.333 1.00 0.00 H new ATOM 39 N TRP A 3 -2.588 3.552 -2.324 1.00 0.00 N ATOM 40 CA TRP A 3 -1.307 2.973 -2.742 1.00 0.00 C ATOM 41 C TRP A 3 -0.260 3.123 -1.629 1.00 0.00 C ATOM 42 O TRP A 3 -0.224 4.153 -0.956 1.00 0.00 O ATOM 43 CB TRP A 3 -0.835 3.649 -4.032 1.00 0.00 C ATOM 44 CG TRP A 3 0.468 3.135 -4.565 1.00 0.00 C ATOM 45 CD1 TRP A 3 1.627 3.828 -4.598 1.00 0.00 C ATOM 46 CD2 TRP A 3 0.766 1.830 -5.151 1.00 0.00 C ATOM 47 NE1 TRP A 3 2.622 3.046 -5.153 1.00 0.00 N ATOM 48 CE2 TRP A 3 2.140 1.812 -5.535 1.00 0.00 C ATOM 49 CE3 TRP A 3 0.011 0.668 -5.413 1.00 0.00 C ATOM 50 CZ2 TRP A 3 2.727 0.708 -6.170 1.00 0.00 C ATOM 51 CZ3 TRP A 3 0.589 -0.447 -6.049 1.00 0.00 C ATOM 52 CH2 TRP A 3 1.941 -0.426 -6.434 1.00 0.00 C ATOM 0 H TRP A 3 -2.796 4.461 -2.738 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.440 1.908 -2.933 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -1.602 3.519 -4.796 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -0.742 4.720 -3.852 1.00 0.00 H new ATOM 0 HD1 TRP A 3 1.756 4.840 -4.244 1.00 0.00 H new ATOM 0 HE1 TRP A 3 3.591 3.344 -5.266 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.028 0.633 -5.121 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 3.769 0.729 -6.452 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.010 -1.324 -6.242 1.00 0.00 H new ATOM 0 HH2 TRP A 3 2.375 -1.281 -6.932 1.00 0.00 H new ATOM 63 N ASN A 4 0.618 2.126 -1.467 1.00 0.00 N ATOM 64 CA ASN A 4 1.701 2.128 -0.486 1.00 0.00 C ATOM 65 C ASN A 4 3.080 2.084 -1.180 1.00 0.00 C ATOM 66 O ASN A 4 3.617 0.990 -1.394 1.00 0.00 O ATOM 67 CB ASN A 4 1.490 0.973 0.506 1.00 0.00 C ATOM 68 CG ASN A 4 2.436 1.108 1.690 1.00 0.00 C ATOM 69 OD1 ASN A 4 2.450 2.113 2.379 1.00 0.00 O ATOM 70 ND2 ASN A 4 3.279 0.134 1.954 1.00 0.00 N ATOM 0 H ASN A 4 0.591 1.276 -2.030 1.00 0.00 H new ATOM 0 HA ASN A 4 1.684 3.059 0.080 1.00 0.00 H new ATOM 0 HB2 ASN A 4 0.458 0.971 0.856 1.00 0.00 H new ATOM 0 HB3 ASN A 4 1.659 0.020 0.005 1.00 0.00 H new ATOM 0 HD21 ASN A 4 3.936 0.224 2.729 1.00 0.00 H new ATOM 0 HD22 ASN A 4 3.276 -0.712 1.384 1.00 0.00 H new ATOM 77 N PRO A 5 3.684 3.246 -1.521 1.00 0.00 N ATOM 78 CA PRO A 5 4.991 3.322 -2.183 1.00 0.00 C ATOM 79 C PRO A 5 6.120 2.581 -1.454 1.00 0.00 C ATOM 80 O PRO A 5 7.044 2.096 -2.100 1.00 0.00 O ATOM 81 CB PRO A 5 5.329 4.816 -2.291 1.00 0.00 C ATOM 82 CG PRO A 5 3.983 5.523 -2.182 1.00 0.00 C ATOM 83 CD PRO A 5 3.151 4.585 -1.310 1.00 0.00 C ATOM 0 HA PRO A 5 4.918 2.826 -3.151 1.00 0.00 H new ATOM 0 HB2 PRO A 5 6.006 5.128 -1.496 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.821 5.044 -3.236 1.00 0.00 H new ATOM 0 HG2 PRO A 5 4.084 6.508 -1.727 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.527 5.669 -3.161 1.00 0.00 H new ATOM 0 HD2 PRO A 5 3.219 4.869 -0.260 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.097 4.631 -1.585 1.00 0.00 H new ATOM 91 N ALA A 6 6.035 2.468 -0.121 1.00 0.00 N ATOM 92 CA ALA A 6 6.997 1.761 0.722 1.00 0.00 C ATOM 93 C ALA A 6 7.117 0.257 0.412 1.00 0.00 C ATOM 94 O ALA A 6 8.189 -0.310 0.615 1.00 0.00 O ATOM 95 CB ALA A 6 6.598 1.982 2.187 1.00 0.00 C ATOM 0 H ALA A 6 5.270 2.880 0.412 1.00 0.00 H new ATOM 0 HA ALA A 6 7.985 2.171 0.514 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.302 1.463 2.838 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.614 3.048 2.412 1.00 0.00 H new ATOM 0 HB3 ALA A 6 5.594 1.591 2.354 1.00 0.00 H new ATOM 101 N THR A 7 6.048 -0.389 -0.077 1.00 0.00 N ATOM 102 CA THR A 7 6.042 -1.827 -0.416 1.00 0.00 C ATOM 103 C THR A 7 5.656 -2.120 -1.865 1.00 0.00 C ATOM 104 O THR A 7 5.958 -3.205 -2.353 1.00 0.00 O ATOM 105 CB THR A 7 5.095 -2.626 0.494 1.00 0.00 C ATOM 106 OG1 THR A 7 3.772 -2.132 0.392 1.00 0.00 O ATOM 107 CG2 THR A 7 5.513 -2.611 1.964 1.00 0.00 C ATOM 0 H THR A 7 5.155 0.072 -0.251 1.00 0.00 H new ATOM 0 HA THR A 7 7.075 -2.140 -0.264 1.00 0.00 H new ATOM 0 HB THR A 7 5.148 -3.657 0.144 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.182 -2.653 0.977 1.00 0.00 H new ATOM 0 HG21 THR A 7 4.802 -3.193 2.550 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.508 -3.045 2.064 1.00 0.00 H new ATOM 0 HG23 THR A 7 5.528 -1.584 2.328 1.00 0.00 H new ATOM 115 N GLY A 8 4.978 -1.192 -2.551 1.00 0.00 N ATOM 116 CA GLY A 8 4.526 -1.375 -3.927 1.00 0.00 C ATOM 117 C GLY A 8 3.232 -2.188 -4.041 1.00 0.00 C ATOM 118 O GLY A 8 3.112 -3.019 -4.940 1.00 0.00 O ATOM 0 H GLY A 8 4.727 -0.285 -2.158 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.373 -0.397 -4.384 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.311 -1.874 -4.496 1.00 0.00 H new ATOM 122 N LYS A 9 2.263 -1.961 -3.138 1.00 0.00 N ATOM 123 CA LYS A 9 0.926 -2.579 -3.178 1.00 0.00 C ATOM 124 C LYS A 9 -0.178 -1.573 -2.829 1.00 0.00 C ATOM 125 O LYS A 9 0.086 -0.503 -2.284 1.00 0.00 O ATOM 126 CB LYS A 9 0.876 -3.809 -2.241 1.00 0.00 C ATOM 127 CG LYS A 9 1.663 -5.041 -2.729 1.00 0.00 C ATOM 128 CD LYS A 9 1.074 -5.654 -4.014 1.00 0.00 C ATOM 129 CE LYS A 9 1.819 -6.914 -4.472 1.00 0.00 C ATOM 130 NZ LYS A 9 1.610 -8.060 -3.554 1.00 0.00 N ATOM 0 H LYS A 9 2.389 -1.332 -2.345 1.00 0.00 H new ATOM 0 HA LYS A 9 0.742 -2.912 -4.199 1.00 0.00 H new ATOM 0 HB2 LYS A 9 1.260 -3.517 -1.264 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -0.166 -4.096 -2.101 1.00 0.00 H new ATOM 0 HG2 LYS A 9 2.700 -4.756 -2.910 1.00 0.00 H new ATOM 0 HG3 LYS A 9 1.672 -5.796 -1.943 1.00 0.00 H new ATOM 0 HD2 LYS A 9 0.025 -5.899 -3.846 1.00 0.00 H new ATOM 0 HD3 LYS A 9 1.103 -4.911 -4.811 1.00 0.00 H new ATOM 0 HE2 LYS A 9 1.484 -7.188 -5.472 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.885 -6.697 -4.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 2.091 -8.900 -3.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.000 -7.830 -2.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.592 -8.254 -3.467 1.00 0.00 H new ATOM 144 N TRP A 10 -1.424 -1.948 -3.133 1.00 0.00 N ATOM 145 CA TRP A 10 -2.642 -1.251 -2.713 1.00 0.00 C ATOM 146 C TRP A 10 -3.130 -1.780 -1.360 1.00 0.00 C ATOM 147 O TRP A 10 -3.180 -2.991 -1.149 1.00 0.00 O ATOM 148 CB TRP A 10 -3.736 -1.449 -3.774 1.00 0.00 C ATOM 149 CG TRP A 10 -3.577 -0.602 -4.998 1.00 0.00 C ATOM 150 CD1 TRP A 10 -3.043 -0.986 -6.181 1.00 0.00 C ATOM 151 CD2 TRP A 10 -3.946 0.799 -5.164 1.00 0.00 C ATOM 152 NE1 TRP A 10 -3.032 0.089 -7.052 1.00 0.00 N ATOM 153 CE2 TRP A 10 -3.575 1.218 -6.473 1.00 0.00 C ATOM 154 CE3 TRP A 10 -4.553 1.758 -4.328 1.00 0.00 C ATOM 155 CZ2 TRP A 10 -3.778 2.532 -6.925 1.00 0.00 C ATOM 156 CZ3 TRP A 10 -4.785 3.073 -4.774 1.00 0.00 C ATOM 157 CH2 TRP A 10 -4.390 3.462 -6.066 1.00 0.00 C ATOM 0 H TRP A 10 -1.619 -2.774 -3.698 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.420 -0.189 -2.608 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -3.749 -2.497 -4.073 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -4.705 -1.234 -3.323 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -2.682 -1.978 -6.410 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.668 0.052 -8.004 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -4.846 1.479 -3.327 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.469 2.824 -7.918 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -5.268 3.785 -4.122 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.557 4.476 -6.399 1.00 0.00 H new ATOM 168 N THR A 11 -3.527 -0.870 -0.469 1.00 0.00 N ATOM 169 CA THR A 11 -4.262 -1.165 0.765 1.00 0.00 C ATOM 170 C THR A 11 -5.765 -1.177 0.493 1.00 0.00 C ATOM 171 O THR A 11 -6.234 -0.643 -0.518 1.00 0.00 O ATOM 172 CB THR A 11 -3.954 -0.152 1.892 1.00 0.00 C ATOM 173 OG1 THR A 11 -4.704 1.044 1.761 1.00 0.00 O ATOM 174 CG2 THR A 11 -2.455 0.162 2.002 1.00 0.00 C ATOM 0 H THR A 11 -3.340 0.126 -0.589 1.00 0.00 H new ATOM 0 HA THR A 11 -3.933 -2.148 1.102 1.00 0.00 H new ATOM 0 HB THR A 11 -4.261 -0.638 2.818 1.00 0.00 H new ATOM 0 HG1 THR A 11 -5.589 0.921 2.163 1.00 0.00 H new ATOM 0 HG21 THR A 11 -2.291 0.878 2.808 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.906 -0.755 2.214 1.00 0.00 H new ATOM 0 HG23 THR A 11 -2.102 0.587 1.062 1.00 0.00 H new ATOM 182 N GLU A 12 -6.520 -1.722 1.445 1.00 0.00 N ATOM 183 CA GLU A 12 -7.963 -1.517 1.569 1.00 0.00 C ATOM 184 C GLU A 12 -8.270 -0.235 2.364 1.00 0.00 C ATOM 185 O GLU A 12 -9.348 0.335 2.074 1.00 0.00 O ATOM 186 CB GLU A 12 -8.630 -2.825 2.047 1.00 0.00 C ATOM 187 CG GLU A 12 -8.071 -3.491 3.324 1.00 0.00 C ATOM 188 CD GLU A 12 -9.141 -3.718 4.404 1.00 0.00 C ATOM 189 OE1 GLU A 12 -10.126 -4.430 4.102 1.00 0.00 O ATOM 190 OE2 GLU A 12 -8.945 -3.210 5.531 1.00 0.00 O ATOM 191 OXT GLU A 12 -7.348 0.267 3.054 1.00 0.00 O ATOM 0 H GLU A 12 -6.138 -2.332 2.168 1.00 0.00 H new ATOM 0 HA GLU A 12 -8.426 -1.316 0.603 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -9.688 -2.621 2.211 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -8.567 -3.550 1.235 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -7.621 -4.448 3.060 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -7.276 -2.867 3.734 1.00 0.00 H new TER 198 GLU A 12