USER MOD reduce.3.24.130724 H: found=0, std=0, add=93, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 93 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 8 CYS SG : rot -28:sc= 0.0441 USER MOD Set 1.2: A 11 ASN :FLIP amide:sc= -1.47 F(o=-3.5!,f=-1.9) USER MOD Set 1.3: A 12 ASN : amide:sc= -0.461 K(o=-1.9,f=-4!) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= -1.73 K(o=-1.7,f=-3.7!) USER MOD Single : A 9 ASN :FLIP amide:sc= -0.0265 F(o=-2.7!,f=-0.027) USER MOD Single : A 14 HIS : no HD1:sc= -0.0268 X(o=-0.027,f=-0.31) USER MOD ----------------------------------------------------------------- ATOM 20 N CYS A 3 2.505 4.366 3.252 1.00 0.00 N ATOM 21 CA CYS A 3 1.789 3.880 2.079 1.00 0.00 C ATOM 22 C CYS A 3 2.722 3.623 0.899 1.00 0.00 C ATOM 23 O CYS A 3 2.351 2.931 -0.048 1.00 0.00 O ATOM 24 CB CYS A 3 0.682 4.860 1.699 1.00 0.00 C ATOM 25 SG CYS A 3 -0.650 4.922 2.937 1.00 0.00 S ATOM 0 HA CYS A 3 1.340 2.921 2.337 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.108 5.856 1.579 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.264 4.574 0.734 1.00 0.00 H new ATOM 30 N SER A 4 3.972 4.049 1.023 1.00 0.00 N ATOM 31 CA SER A 4 4.976 3.757 0.008 1.00 0.00 C ATOM 32 C SER A 4 5.828 2.564 0.425 1.00 0.00 C ATOM 33 O SER A 4 6.987 2.441 0.030 1.00 0.00 O ATOM 34 CB SER A 4 5.855 4.982 -0.233 1.00 0.00 C ATOM 35 OG SER A 4 5.074 6.081 -0.683 1.00 0.00 O ATOM 0 H SER A 4 4.314 4.596 1.813 1.00 0.00 H new ATOM 0 HA SER A 4 4.466 3.505 -0.922 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.373 5.251 0.688 1.00 0.00 H new ATOM 0 HB3 SER A 4 6.620 4.747 -0.972 1.00 0.00 H new ATOM 0 HG SER A 4 5.655 6.857 -0.830 1.00 0.00 H new ATOM 41 N HIS A 5 5.265 1.724 1.292 1.00 0.00 N ATOM 42 CA HIS A 5 5.989 0.582 1.837 1.00 0.00 C ATOM 43 C HIS A 5 5.146 -0.678 1.698 1.00 0.00 C ATOM 44 O HIS A 5 4.017 -0.726 2.187 1.00 0.00 O ATOM 45 CB HIS A 5 6.344 0.828 3.309 1.00 0.00 C ATOM 46 CG HIS A 5 7.119 2.091 3.508 1.00 0.00 C ATOM 47 ND1 HIS A 5 6.625 3.320 3.142 1.00 0.00 N ATOM 48 CD2 HIS A 5 8.383 2.309 3.932 1.00 0.00 C ATOM 49 CE1 HIS A 5 7.546 4.233 3.308 1.00 0.00 C ATOM 50 NE2 HIS A 5 8.628 3.655 3.796 1.00 0.00 N ATOM 0 H HIS A 5 4.307 1.815 1.631 1.00 0.00 H new ATOM 0 HA HIS A 5 6.915 0.451 1.278 1.00 0.00 H new ATOM 0 HB2 HIS A 5 5.428 0.871 3.898 1.00 0.00 H new ATOM 0 HB3 HIS A 5 6.925 -0.014 3.685 1.00 0.00 H new ATOM 0 HD2 HIS A 5 9.071 1.566 4.307 1.00 0.00 H new ATOM 0 HE1 HIS A 5 7.439 5.284 3.084 1.00 0.00 H new ATOM 0 HE2 HIS A 5 9.500 4.128 4.033 1.00 0.00 H new ATOM 59 N PRO A 6 5.644 -1.671 0.938 1.00 0.00 N ATOM 60 CA PRO A 6 4.900 -2.898 0.619 1.00 0.00 C ATOM 61 C PRO A 6 4.312 -3.592 1.843 1.00 0.00 C ATOM 62 O PRO A 6 3.143 -3.977 1.838 1.00 0.00 O ATOM 63 CB PRO A 6 5.944 -3.802 -0.061 1.00 0.00 C ATOM 64 CG PRO A 6 7.254 -3.091 0.067 1.00 0.00 C ATOM 65 CD PRO A 6 6.932 -1.635 0.237 1.00 0.00 C ATOM 0 HA PRO A 6 4.036 -2.673 -0.006 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.983 -4.781 0.418 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.692 -3.969 -1.108 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.818 -3.466 0.921 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.871 -3.252 -0.817 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.695 -1.116 0.818 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.857 -1.122 -0.722 1.00 0.00 H new ATOM 73 N ALA A 7 5.122 -3.752 2.884 1.00 0.00 N ATOM 74 CA ALA A 7 4.675 -4.420 4.106 1.00 0.00 C ATOM 75 C ALA A 7 3.575 -3.623 4.800 1.00 0.00 C ATOM 76 O ALA A 7 2.581 -4.185 5.252 1.00 0.00 O ATOM 77 CB ALA A 7 5.844 -4.646 5.054 1.00 0.00 C ATOM 0 H ALA A 7 6.090 -3.430 2.909 1.00 0.00 H new ATOM 0 HA ALA A 7 4.264 -5.389 3.823 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.490 -5.144 5.956 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.593 -5.270 4.566 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.288 -3.687 5.320 1.00 0.00 H new ATOM 83 N CYS A 8 3.735 -2.307 4.840 1.00 0.00 N ATOM 84 CA CYS A 8 2.731 -1.436 5.443 1.00 0.00 C ATOM 85 C CYS A 8 1.434 -1.446 4.634 1.00 0.00 C ATOM 86 O CYS A 8 0.353 -1.254 5.182 1.00 0.00 O ATOM 87 CB CYS A 8 3.265 -0.009 5.569 1.00 0.00 C ATOM 88 SG CYS A 8 2.040 1.192 6.190 1.00 0.00 S ATOM 0 H CYS A 8 4.548 -1.819 4.464 1.00 0.00 H new ATOM 0 HA CYS A 8 2.512 -1.819 6.440 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.126 -0.012 6.237 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.620 0.322 4.593 1.00 0.00 H new ATOM 0 HG CYS A 8 0.844 0.796 5.871 1.00 0.00 H new ATOM 93 N ASN A 9 1.537 -1.729 3.338 1.00 0.00 N ATOM 94 CA ASN A 9 0.356 -1.817 2.474 1.00 0.00 C ATOM 95 C ASN A 9 -0.440 -3.086 2.759 1.00 0.00 C ATOM 96 O ASN A 9 -1.581 -3.222 2.322 1.00 0.00 O ATOM 97 CB ASN A 9 0.758 -1.791 0.997 1.00 0.00 C ATOM 98 CG ASN A 9 1.294 -0.446 0.547 1.00 0.00 C ATOM 99 OD1 ASN A 9 1.193 0.558 1.407 1.00 0.00 O flip ATOM 100 ND2 ASN A 9 1.783 -0.309 -0.572 1.00 0.00 N flip ATOM 0 H ASN A 9 2.422 -1.901 2.861 1.00 0.00 H new ATOM 0 HA ASN A 9 -0.270 -0.951 2.690 1.00 0.00 H new ATOM 0 HB2 ASN A 9 1.516 -2.554 0.820 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -0.107 -2.053 0.387 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.842 -1.107 -1.204 1.00 0.00 H new ATOM 0 HD22 ASN A 9 2.130 0.603 -0.869 1.00 0.00 H new ATOM 107 N VAL A 10 0.178 -4.025 3.465 1.00 0.00 N ATOM 108 CA VAL A 10 -0.481 -5.278 3.805 1.00 0.00 C ATOM 109 C VAL A 10 -1.347 -5.109 5.047 1.00 0.00 C ATOM 110 O VAL A 10 -2.518 -5.482 5.050 1.00 0.00 O ATOM 111 CB VAL A 10 0.545 -6.408 4.035 1.00 0.00 C ATOM 112 CG1 VAL A 10 -0.147 -7.723 4.367 1.00 0.00 C ATOM 113 CG2 VAL A 10 1.430 -6.573 2.812 1.00 0.00 C ATOM 0 H VAL A 10 1.133 -3.942 3.812 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.114 -5.554 2.962 1.00 0.00 H new ATOM 0 HB VAL A 10 1.166 -6.130 4.887 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.602 -8.499 4.523 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.740 -7.603 5.274 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.799 -8.009 3.542 1.00 0.00 H new ATOM 0 HG21 VAL A 10 2.149 -7.373 2.988 1.00 0.00 H new ATOM 0 HG22 VAL A 10 0.814 -6.822 1.948 1.00 0.00 H new ATOM 0 HG23 VAL A 10 1.963 -5.642 2.621 1.00 0.00 H new ATOM 123 N ASN A 11 -0.778 -4.520 6.097 1.00 0.00 N ATOM 124 CA ASN A 11 -1.526 -4.281 7.329 1.00 0.00 C ATOM 125 C ASN A 11 -2.430 -3.057 7.188 1.00 0.00 C ATOM 126 O ASN A 11 -3.459 -2.954 7.853 1.00 0.00 O ATOM 127 CB ASN A 11 -0.573 -4.116 8.517 1.00 0.00 C ATOM 128 CG ASN A 11 0.400 -2.973 8.339 1.00 0.00 C ATOM 129 OD1 ASN A 11 1.608 -3.295 7.906 1.00 0.00 O flip ATOM 130 ND2 ASN A 11 0.060 -1.812 8.549 1.00 0.00 N flip ATOM 0 H ASN A 11 0.191 -4.202 6.120 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.158 -5.149 7.515 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.156 -3.952 9.423 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -0.015 -5.042 8.660 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -0.882 -1.609 8.883 1.00 0.00 H new ATOM 0 HD22 ASN A 11 0.720 -1.051 8.390 1.00 0.00 H new ATOM 137 N ASN A 12 -2.093 -2.189 6.240 1.00 0.00 N ATOM 138 CA ASN A 12 -2.921 -1.031 5.910 1.00 0.00 C ATOM 139 C ASN A 12 -3.315 -1.069 4.435 1.00 0.00 C ATOM 140 O ASN A 12 -2.696 -0.405 3.602 1.00 0.00 O ATOM 141 CB ASN A 12 -2.178 0.263 6.231 1.00 0.00 C ATOM 142 CG ASN A 12 -2.285 0.648 7.692 1.00 0.00 C ATOM 143 OD1 ASN A 12 -3.386 0.804 8.219 1.00 0.00 O ATOM 144 ND2 ASN A 12 -1.149 0.818 8.353 1.00 0.00 N ATOM 0 H ASN A 12 -1.244 -2.266 5.681 1.00 0.00 H new ATOM 0 HA ASN A 12 -3.828 -1.066 6.514 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.127 0.150 5.965 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.578 1.069 5.616 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -1.167 1.088 9.336 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -0.257 0.678 7.878 1.00 0.00 H new ATOM 151 N PRO A 13 -4.266 -1.956 4.070 1.00 0.00 N ATOM 152 CA PRO A 13 -4.627 -2.211 2.671 1.00 0.00 C ATOM 153 C PRO A 13 -5.514 -1.137 2.056 1.00 0.00 C ATOM 154 O PRO A 13 -5.186 -0.591 1.011 1.00 0.00 O ATOM 155 CB PRO A 13 -5.376 -3.551 2.716 1.00 0.00 C ATOM 156 CG PRO A 13 -5.169 -4.086 4.094 1.00 0.00 C ATOM 157 CD PRO A 13 -4.952 -2.890 4.971 1.00 0.00 C ATOM 0 HA PRO A 13 -3.735 -2.218 2.044 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -6.437 -3.414 2.505 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -4.989 -4.241 1.966 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -6.035 -4.660 4.424 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -4.310 -4.756 4.128 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -5.893 -2.481 5.340 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -4.345 -3.131 5.844 1.00 0.00 H new ATOM 165 N HIS A 14 -6.678 -0.899 2.643 1.00 0.00 N ATOM 166 CA HIS A 14 -7.628 0.040 2.047 1.00 0.00 C ATOM 167 C HIS A 14 -7.541 1.411 2.701 1.00 0.00 C ATOM 168 O HIS A 14 -8.102 2.382 2.200 1.00 0.00 O ATOM 169 CB HIS A 14 -9.067 -0.487 2.128 1.00 0.00 C ATOM 170 CG HIS A 14 -9.655 -0.519 3.510 1.00 0.00 C ATOM 171 ND1 HIS A 14 -9.341 -1.477 4.451 1.00 0.00 N ATOM 172 CD2 HIS A 14 -10.533 0.320 4.110 1.00 0.00 C ATOM 173 CE1 HIS A 14 -9.998 -1.223 5.571 1.00 0.00 C ATOM 174 NE2 HIS A 14 -10.729 -0.137 5.389 1.00 0.00 N ATOM 0 H HIS A 14 -6.987 -1.331 3.514 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.355 0.139 0.996 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.701 0.133 1.494 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.092 -1.496 1.715 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -10.994 1.189 3.664 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -9.946 -1.804 6.480 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -11.339 0.291 6.085 1.00 0.00 H new ATOM 183 N ILE A 15 -6.851 1.483 3.826 1.00 0.00 N ATOM 184 CA ILE A 15 -6.712 2.729 4.549 1.00 0.00 C ATOM 185 C ILE A 15 -5.382 3.388 4.213 1.00 0.00 C ATOM 186 O ILE A 15 -5.048 4.445 4.746 1.00 0.00 O ATOM 187 CB ILE A 15 -6.775 2.514 6.075 1.00 0.00 C ATOM 188 CG1 ILE A 15 -7.411 1.170 6.441 1.00 0.00 C ATOM 189 CG2 ILE A 15 -7.556 3.635 6.719 1.00 0.00 C ATOM 190 CD1 ILE A 15 -6.420 0.029 6.530 1.00 0.00 C ATOM 0 H ILE A 15 -6.378 0.689 4.257 1.00 0.00 H new ATOM 0 HA ILE A 15 -7.542 3.368 4.246 1.00 0.00 H new ATOM 0 HB ILE A 15 -5.751 2.510 6.447 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -7.923 1.270 7.398 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -8.169 0.923 5.698 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -7.597 3.477 7.797 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -7.067 4.586 6.510 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -8.569 3.651 6.316 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -6.945 -0.889 6.793 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -5.925 -0.099 5.567 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -5.675 0.253 7.294 1.00 0.00 H new ATOM 202 N CYS A 16 -4.587 2.712 3.398 1.00 0.00 N ATOM 203 CA CYS A 16 -3.252 3.192 3.081 1.00 0.00 C ATOM 204 C CYS A 16 -2.864 2.896 1.633 1.00 0.00 C ATOM 205 O CYS A 16 -2.677 3.813 0.835 1.00 0.00 O ATOM 206 CB CYS A 16 -2.249 2.564 4.048 1.00 0.00 C ATOM 207 SG CYS A 16 -0.521 3.092 3.816 1.00 0.00 S ATOM 0 H CYS A 16 -4.842 1.834 2.946 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.243 4.276 3.193 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.552 2.802 5.068 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.299 1.480 3.946 1.00 0.00 H new ATOM 212 N GLY A 17 -2.686 1.626 1.310 1.00 0.00 N ATOM 213 CA GLY A 17 -2.227 1.273 -0.021 1.00 0.00 C ATOM 214 C GLY A 17 -3.355 0.857 -0.934 1.00 0.00 C ATOM 215 O GLY A 17 -3.125 0.227 -1.965 1.00 0.00 O ATOM 0 H GLY A 17 -2.848 0.838 1.937 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.705 2.124 -0.459 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.505 0.460 0.052 1.00 0.00 H new