USER MOD reduce.3.24.130724 H: found=0, std=0, add=81, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 82 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 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= 1.09 K(o=1.1,f=-0.17) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.0756 USER MOD ----------------------------------------------------------------- ATOM 14 N TRP A 2 -2.559 6.602 1.471 1.00 0.00 N ATOM 15 CA TRP A 2 -2.252 5.203 1.728 1.00 0.00 C ATOM 16 C TRP A 2 -3.508 4.339 1.893 1.00 0.00 C ATOM 17 O TRP A 2 -4.356 4.624 2.737 1.00 0.00 O ATOM 18 CB TRP A 2 -1.349 5.053 2.961 1.00 0.00 C ATOM 19 CG TRP A 2 0.002 5.692 2.867 1.00 0.00 C ATOM 20 CD1 TRP A 2 0.403 6.784 3.562 1.00 0.00 C ATOM 21 CD2 TRP A 2 1.178 5.223 2.133 1.00 0.00 C ATOM 22 NE1 TRP A 2 1.732 7.048 3.279 1.00 0.00 N ATOM 23 CE2 TRP A 2 2.271 6.085 2.449 1.00 0.00 C ATOM 24 CE3 TRP A 2 1.447 4.134 1.269 1.00 0.00 C ATOM 25 CZ2 TRP A 2 3.569 5.860 1.964 1.00 0.00 C ATOM 26 CZ3 TRP A 2 2.745 3.900 0.772 1.00 0.00 C ATOM 27 CH2 TRP A 2 3.805 4.751 1.131 1.00 0.00 C ATOM 0 HA TRP A 2 -1.721 4.842 0.847 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -1.869 5.474 3.821 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -1.213 3.990 3.160 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -0.218 7.359 4.233 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.248 7.852 3.638 1.00 0.00 H new ATOM 0 HE3 TRP A 2 0.643 3.471 0.986 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 4.375 6.529 2.227 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 2.926 3.064 0.113 1.00 0.00 H new ATOM 0 HH2 TRP A 2 4.802 4.553 0.767 1.00 0.00 H new ATOM 38 N THR A 3 -3.571 3.229 1.148 1.00 0.00 N ATOM 39 CA THR A 3 -4.581 2.175 1.327 1.00 0.00 C ATOM 40 C THR A 3 -3.979 0.787 1.070 1.00 0.00 C ATOM 41 O THR A 3 -2.934 0.667 0.420 1.00 0.00 O ATOM 42 CB THR A 3 -5.842 2.448 0.486 1.00 0.00 C ATOM 43 OG1 THR A 3 -6.824 1.500 0.837 1.00 0.00 O ATOM 44 CG2 THR A 3 -5.643 2.398 -1.031 1.00 0.00 C ATOM 0 H THR A 3 -2.914 3.033 0.393 1.00 0.00 H new ATOM 0 HA THR A 3 -4.905 2.188 2.368 1.00 0.00 H new ATOM 0 HB THR A 3 -6.135 3.473 0.713 1.00 0.00 H new ATOM 0 HG1 THR A 3 -7.636 1.660 0.312 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.590 2.604 -1.529 1.00 0.00 H new ATOM 0 HG22 THR A 3 -4.908 3.146 -1.326 1.00 0.00 H new ATOM 0 HG23 THR A 3 -5.289 1.408 -1.319 1.00 0.00 H new ATOM 52 N TRP A 4 -4.603 -0.252 1.641 1.00 0.00 N ATOM 53 CA TRP A 4 -4.193 -1.651 1.490 1.00 0.00 C ATOM 54 C TRP A 4 -4.718 -2.239 0.176 1.00 0.00 C ATOM 55 O TRP A 4 -5.879 -2.049 -0.187 1.00 0.00 O ATOM 56 CB TRP A 4 -4.664 -2.490 2.685 1.00 0.00 C ATOM 57 CG TRP A 4 -4.320 -3.953 2.620 1.00 0.00 C ATOM 58 CD1 TRP A 4 -5.120 -4.941 2.151 1.00 0.00 C ATOM 59 CD2 TRP A 4 -3.107 -4.620 3.084 1.00 0.00 C ATOM 60 NE1 TRP A 4 -4.486 -6.163 2.301 1.00 0.00 N ATOM 61 CE2 TRP A 4 -3.279 -6.028 2.954 1.00 0.00 C ATOM 62 CE3 TRP A 4 -1.888 -4.176 3.628 1.00 0.00 C ATOM 63 CZ2 TRP A 4 -2.333 -6.945 3.440 1.00 0.00 C ATOM 64 CZ3 TRP A 4 -0.920 -5.077 4.104 1.00 0.00 C ATOM 65 CH2 TRP A 4 -1.153 -6.463 4.034 1.00 0.00 C ATOM 0 H TRP A 4 -5.425 -0.139 2.234 1.00 0.00 H new ATOM 0 HA TRP A 4 -3.104 -1.679 1.461 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -4.231 -2.072 3.594 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -5.746 -2.392 2.773 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -6.102 -4.797 1.725 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -4.864 -7.051 1.970 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -1.691 -3.115 3.681 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -2.510 -8.007 3.359 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 0.003 -4.705 4.524 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -0.427 -7.155 4.435 1.00 0.00 H new ATOM 76 N GLU A 5 -3.852 -2.951 -0.546 1.00 0.00 N ATOM 77 CA GLU A 5 -4.147 -3.509 -1.863 1.00 0.00 C ATOM 78 C GLU A 5 -3.460 -4.867 -2.053 1.00 0.00 C ATOM 79 O GLU A 5 -2.235 -4.947 -2.160 1.00 0.00 O ATOM 80 CB GLU A 5 -3.738 -2.475 -2.925 1.00 0.00 C ATOM 81 CG GLU A 5 -3.996 -2.920 -4.374 1.00 0.00 C ATOM 82 CD GLU A 5 -2.720 -3.393 -5.073 1.00 0.00 C ATOM 83 OE1 GLU A 5 -1.875 -2.516 -5.367 1.00 0.00 O ATOM 84 OE2 GLU A 5 -2.614 -4.614 -5.315 1.00 0.00 O ATOM 0 H GLU A 5 -2.907 -3.159 -0.224 1.00 0.00 H new ATOM 0 HA GLU A 5 -5.214 -3.706 -1.965 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -4.280 -1.548 -2.740 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -2.677 -2.253 -2.809 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -4.730 -3.726 -4.379 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -4.429 -2.091 -4.935 1.00 0.00 H new ATOM 91 N GLY A 6 -4.256 -5.943 -2.126 1.00 0.00 N ATOM 92 CA GLY A 6 -3.766 -7.313 -2.288 1.00 0.00 C ATOM 93 C GLY A 6 -3.063 -7.809 -1.022 1.00 0.00 C ATOM 94 O GLY A 6 -3.638 -8.566 -0.244 1.00 0.00 O ATOM 0 H GLY A 6 -5.273 -5.882 -2.073 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -4.600 -7.973 -2.525 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -3.075 -7.357 -3.130 1.00 0.00 H new ATOM 98 N ASN A 7 -1.814 -7.369 -0.830 1.00 0.00 N ATOM 99 CA ASN A 7 -0.967 -7.709 0.316 1.00 0.00 C ATOM 100 C ASN A 7 0.017 -6.570 0.709 1.00 0.00 C ATOM 101 O ASN A 7 1.010 -6.819 1.396 1.00 0.00 O ATOM 102 CB ASN A 7 -0.271 -9.057 0.009 1.00 0.00 C ATOM 103 CG ASN A 7 0.095 -9.890 1.237 1.00 0.00 C ATOM 104 OD1 ASN A 7 -0.353 -11.013 1.406 1.00 0.00 O ATOM 105 ND2 ASN A 7 0.935 -9.390 2.116 1.00 0.00 N ATOM 0 H ASN A 7 -1.351 -6.746 -1.491 1.00 0.00 H new ATOM 0 HA ASN A 7 -1.584 -7.823 1.207 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -0.925 -9.649 -0.631 1.00 0.00 H new ATOM 0 HB3 ASN A 7 0.637 -8.858 -0.560 1.00 0.00 H new ATOM 0 HD21 ASN A 7 1.207 -9.940 2.931 1.00 0.00 H new ATOM 0 HD22 ASN A 7 1.314 -8.453 1.983 1.00 0.00 H new ATOM 112 N LYS A 8 -0.218 -5.316 0.289 1.00 0.00 N ATOM 113 CA LYS A 8 0.705 -4.196 0.535 1.00 0.00 C ATOM 114 C LYS A 8 -0.032 -2.883 0.792 1.00 0.00 C ATOM 115 O LYS A 8 -1.229 -2.778 0.530 1.00 0.00 O ATOM 116 CB LYS A 8 1.688 -4.044 -0.646 1.00 0.00 C ATOM 117 CG LYS A 8 0.998 -3.818 -2.004 1.00 0.00 C ATOM 118 CD LYS A 8 1.998 -3.611 -3.151 1.00 0.00 C ATOM 119 CE LYS A 8 2.662 -2.231 -3.070 1.00 0.00 C ATOM 120 NZ LYS A 8 3.004 -1.711 -4.405 1.00 0.00 N ATOM 0 H LYS A 8 -1.054 -5.050 -0.231 1.00 0.00 H new ATOM 0 HA LYS A 8 1.265 -4.430 1.440 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.356 -3.207 -0.445 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.308 -4.939 -0.708 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.363 -4.675 -2.231 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.346 -2.947 -1.935 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.762 -4.387 -3.114 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.485 -3.714 -4.107 1.00 0.00 H new ATOM 0 HE2 LYS A 8 1.991 -1.533 -2.569 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.565 -2.297 -2.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.451 -0.777 -4.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 3.664 -2.364 -4.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 2.139 -1.624 -4.976 1.00 0.00 H new ATOM 134 N TRP A 9 0.710 -1.871 1.249 1.00 0.00 N ATOM 135 CA TRP A 9 0.242 -0.488 1.342 1.00 0.00 C ATOM 136 C TRP A 9 0.748 0.267 0.101 1.00 0.00 C ATOM 137 O TRP A 9 1.925 0.167 -0.245 1.00 0.00 O ATOM 138 CB TRP A 9 0.719 0.165 2.654 1.00 0.00 C ATOM 139 CG TRP A 9 0.189 -0.417 3.940 1.00 0.00 C ATOM 140 CD1 TRP A 9 0.901 -1.168 4.813 1.00 0.00 C ATOM 141 CD2 TRP A 9 -1.121 -0.227 4.569 1.00 0.00 C ATOM 142 NE1 TRP A 9 0.137 -1.438 5.931 1.00 0.00 N ATOM 143 CE2 TRP A 9 -1.099 -0.839 5.856 1.00 0.00 C ATOM 144 CE3 TRP A 9 -2.303 0.455 4.211 1.00 0.00 C ATOM 145 CZ2 TRP A 9 -2.180 -0.772 6.747 1.00 0.00 C ATOM 146 CZ3 TRP A 9 -3.404 0.520 5.090 1.00 0.00 C ATOM 147 CH2 TRP A 9 -3.343 -0.089 6.355 1.00 0.00 C ATOM 0 H TRP A 9 1.670 -1.993 1.570 1.00 0.00 H new ATOM 0 HA TRP A 9 -0.847 -0.453 1.364 1.00 0.00 H new ATOM 0 HB2 TRP A 9 1.807 0.113 2.682 1.00 0.00 H new ATOM 0 HB3 TRP A 9 0.451 1.221 2.624 1.00 0.00 H new ATOM 0 HD1 TRP A 9 1.915 -1.505 4.658 1.00 0.00 H new ATOM 0 HE1 TRP A 9 0.450 -2.010 6.715 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -2.366 0.936 3.246 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -2.119 -1.238 7.719 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -4.300 1.042 4.789 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -4.189 -0.032 7.024 1.00 0.00 H new ATOM 158 N THR A 10 -0.134 1.006 -0.580 1.00 0.00 N ATOM 159 CA THR A 10 0.196 1.847 -1.749 1.00 0.00 C ATOM 160 C THR A 10 -0.473 3.220 -1.635 1.00 0.00 C ATOM 161 O THR A 10 -1.361 3.404 -0.802 1.00 0.00 O ATOM 162 CB THR A 10 -0.154 1.142 -3.076 1.00 0.00 C ATOM 163 OG1 THR A 10 0.305 1.928 -4.154 1.00 0.00 O ATOM 164 CG2 THR A 10 -1.649 0.899 -3.300 1.00 0.00 C ATOM 0 H THR A 10 -1.123 1.041 -0.332 1.00 0.00 H new ATOM 0 HA THR A 10 1.275 2.005 -1.756 1.00 0.00 H new ATOM 0 HB THR A 10 0.330 0.167 -3.019 1.00 0.00 H new ATOM 0 HG1 THR A 10 0.086 1.483 -4.999 1.00 0.00 H new ATOM 0 HG21 THR A 10 -1.797 0.399 -4.257 1.00 0.00 H new ATOM 0 HG22 THR A 10 -2.040 0.271 -2.499 1.00 0.00 H new ATOM 0 HG23 THR A 10 -2.176 1.853 -3.303 1.00 0.00 H new ATOM 172 N TRP A 11 -0.027 4.190 -2.441 1.00 0.00 N ATOM 173 CA TRP A 11 -0.474 5.584 -2.424 1.00 0.00 C ATOM 174 C TRP A 11 -1.371 5.884 -3.628 1.00 0.00 C ATOM 175 O TRP A 11 -0.948 5.713 -4.773 1.00 0.00 O ATOM 176 CB TRP A 11 0.732 6.535 -2.386 1.00 0.00 C ATOM 177 CG TRP A 11 0.347 7.980 -2.320 1.00 0.00 C ATOM 178 CD1 TRP A 11 0.031 8.786 -3.360 1.00 0.00 C ATOM 179 CD2 TRP A 11 0.150 8.778 -1.126 1.00 0.00 C ATOM 180 NE1 TRP A 11 -0.375 10.019 -2.879 1.00 0.00 N ATOM 181 CE2 TRP A 11 -0.304 10.074 -1.502 1.00 0.00 C ATOM 182 CE3 TRP A 11 0.290 8.510 0.246 1.00 0.00 C ATOM 183 CZ2 TRP A 11 -0.596 11.068 -0.554 1.00 0.00 C ATOM 184 CZ3 TRP A 11 0.001 9.493 1.202 1.00 0.00 C ATOM 185 CH2 TRP A 11 -0.438 10.772 0.812 1.00 0.00 C ATOM 0 H TRP A 11 0.684 4.016 -3.151 1.00 0.00 H new ATOM 0 HA TRP A 11 -1.063 5.744 -1.521 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.350 6.291 -1.522 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.344 6.370 -3.273 1.00 0.00 H new ATOM 0 HD1 TRP A 11 0.087 8.510 -4.403 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -0.688 10.790 -3.469 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.624 7.535 0.568 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -0.936 12.044 -0.869 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.117 9.266 2.252 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -0.653 11.523 1.558 1.00 0.00 H new