USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 104 hydrogens (2 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 SER OG : rot 180:sc= -0.0616 USER MOD Set 1.2: A 5 HIS : no HD1:sc= -2.91 K(o=-3,f=-5.9!) USER MOD Single : A 1 GLY N :NH3+ -118:sc= 0.0833 (180deg=0) USER MOD Single : A 9 ASN :FLIP amide:sc= -0.018 F(o=-1.6!,f=-0.018) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 14 HIS : no HD1:sc= 0.268 K(o=0.27,f=-2.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.426 4.945 7.847 1.00 0.00 N ATOM 2 CA GLY A 1 1.815 5.434 7.667 1.00 0.00 C ATOM 3 C GLY A 1 2.569 4.617 6.644 1.00 0.00 C ATOM 4 O GLY A 1 2.108 3.541 6.259 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.243 5.694 7.577 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.272 4.110 7.247 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.275 4.688 8.843 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.795 6.478 7.355 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.340 5.396 8.621 1.00 0.00 H new ATOM 10 N CYS A 2 3.718 5.147 6.192 1.00 0.00 N ATOM 11 CA CYS A 2 4.575 4.496 5.185 1.00 0.00 C ATOM 12 C CYS A 2 3.766 3.814 4.076 1.00 0.00 C ATOM 13 O CYS A 2 3.986 2.646 3.758 1.00 0.00 O ATOM 14 CB CYS A 2 5.537 3.493 5.849 1.00 0.00 C ATOM 15 SG CYS A 2 4.751 2.298 6.989 1.00 0.00 S ATOM 0 H CYS A 2 4.081 6.044 6.516 1.00 0.00 H new ATOM 0 HA CYS A 2 5.160 5.286 4.713 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.055 2.938 5.067 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.295 4.051 6.399 1.00 0.00 H new ATOM 20 N CYS A 3 2.832 4.549 3.483 1.00 0.00 N ATOM 21 CA CYS A 3 1.961 3.990 2.450 1.00 0.00 C ATOM 22 C CYS A 3 2.693 3.743 1.133 1.00 0.00 C ATOM 23 O CYS A 3 2.133 3.143 0.216 1.00 0.00 O ATOM 24 CB CYS A 3 0.753 4.896 2.225 1.00 0.00 C ATOM 25 SG CYS A 3 -0.442 4.866 3.597 1.00 0.00 S ATOM 0 H CYS A 3 2.657 5.531 3.697 1.00 0.00 H new ATOM 0 HA CYS A 3 1.623 3.019 2.812 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.099 5.919 2.077 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.248 4.594 1.307 1.00 0.00 H new ATOM 30 N SER A 4 3.970 4.094 1.079 1.00 0.00 N ATOM 31 CA SER A 4 4.785 3.800 -0.089 1.00 0.00 C ATOM 32 C SER A 4 5.625 2.546 0.142 1.00 0.00 C ATOM 33 O SER A 4 6.675 2.364 -0.472 1.00 0.00 O ATOM 34 CB SER A 4 5.674 4.998 -0.434 1.00 0.00 C ATOM 35 OG SER A 4 6.367 5.474 0.709 1.00 0.00 O ATOM 0 H SER A 4 4.462 4.581 1.828 1.00 0.00 H new ATOM 0 HA SER A 4 4.124 3.611 -0.935 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.391 4.711 -1.203 1.00 0.00 H new ATOM 0 HB3 SER A 4 5.063 5.799 -0.851 1.00 0.00 H new ATOM 0 HG SER A 4 6.927 6.238 0.457 1.00 0.00 H new ATOM 41 N HIS A 5 5.186 1.719 1.096 1.00 0.00 N ATOM 42 CA HIS A 5 5.935 0.531 1.498 1.00 0.00 C ATOM 43 C HIS A 5 5.040 -0.699 1.439 1.00 0.00 C ATOM 44 O HIS A 5 3.915 -0.670 1.942 1.00 0.00 O ATOM 45 CB HIS A 5 6.490 0.703 2.922 1.00 0.00 C ATOM 46 CG HIS A 5 7.361 1.908 3.079 1.00 0.00 C ATOM 47 ND1 HIS A 5 6.967 3.146 2.650 1.00 0.00 N ATOM 48 CD2 HIS A 5 8.610 2.064 3.579 1.00 0.00 C ATOM 49 CE1 HIS A 5 7.919 4.014 2.855 1.00 0.00 C ATOM 50 NE2 HIS A 5 8.939 3.394 3.428 1.00 0.00 N ATOM 0 H HIS A 5 4.312 1.854 1.604 1.00 0.00 H new ATOM 0 HA HIS A 5 6.769 0.399 0.808 1.00 0.00 H new ATOM 0 HB2 HIS A 5 5.658 0.772 3.622 1.00 0.00 H new ATOM 0 HB3 HIS A 5 7.060 -0.186 3.191 1.00 0.00 H new ATOM 0 HD2 HIS A 5 9.230 1.293 4.013 1.00 0.00 H new ATOM 0 HE1 HIS A 5 7.881 5.063 2.600 1.00 0.00 H new ATOM 0 HE2 HIS A 5 9.819 3.827 3.710 1.00 0.00 H new ATOM 59 N PRO A 6 5.515 -1.783 0.803 1.00 0.00 N ATOM 60 CA PRO A 6 4.738 -3.019 0.639 1.00 0.00 C ATOM 61 C PRO A 6 4.192 -3.560 1.957 1.00 0.00 C ATOM 62 O PRO A 6 3.010 -3.883 2.059 1.00 0.00 O ATOM 63 CB PRO A 6 5.748 -3.996 0.041 1.00 0.00 C ATOM 64 CG PRO A 6 6.740 -3.134 -0.659 1.00 0.00 C ATOM 65 CD PRO A 6 6.837 -1.874 0.156 1.00 0.00 C ATOM 0 HA PRO A 6 3.856 -2.857 0.020 1.00 0.00 H new ATOM 0 HB2 PRO A 6 6.223 -4.598 0.816 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.268 -4.688 -0.650 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.708 -3.630 -0.729 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.419 -2.917 -1.678 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.641 -1.931 0.890 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.039 -1.005 -0.470 1.00 0.00 H new ATOM 73 N ALA A 7 5.066 -3.667 2.955 1.00 0.00 N ATOM 74 CA ALA A 7 4.687 -4.204 4.264 1.00 0.00 C ATOM 75 C ALA A 7 3.594 -3.374 4.929 1.00 0.00 C ATOM 76 O ALA A 7 2.690 -3.918 5.564 1.00 0.00 O ATOM 77 CB ALA A 7 5.900 -4.284 5.177 1.00 0.00 C ATOM 0 H ALA A 7 6.045 -3.389 2.884 1.00 0.00 H new ATOM 0 HA ALA A 7 4.290 -5.205 4.097 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.601 -4.685 6.145 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.650 -4.937 4.730 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.321 -3.287 5.311 1.00 0.00 H new ATOM 83 N CYS A 8 3.679 -2.060 4.790 1.00 0.00 N ATOM 84 CA CYS A 8 2.697 -1.167 5.393 1.00 0.00 C ATOM 85 C CYS A 8 1.354 -1.287 4.681 1.00 0.00 C ATOM 86 O CYS A 8 0.299 -1.105 5.288 1.00 0.00 O ATOM 87 CB CYS A 8 3.188 0.278 5.344 1.00 0.00 C ATOM 88 SG CYS A 8 4.865 0.517 6.018 1.00 0.00 S ATOM 0 H CYS A 8 4.416 -1.587 4.266 1.00 0.00 H new ATOM 0 HA CYS A 8 2.566 -1.458 6.435 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.171 0.621 4.310 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.492 0.906 5.900 1.00 0.00 H new ATOM 93 N ASN A 9 1.394 -1.627 3.396 1.00 0.00 N ATOM 94 CA ASN A 9 0.175 -1.797 2.609 1.00 0.00 C ATOM 95 C ASN A 9 -0.509 -3.122 2.927 1.00 0.00 C ATOM 96 O ASN A 9 -1.699 -3.281 2.677 1.00 0.00 O ATOM 97 CB ASN A 9 0.474 -1.721 1.109 1.00 0.00 C ATOM 98 CG ASN A 9 0.773 -0.314 0.629 1.00 0.00 C ATOM 99 OD1 ASN A 9 0.752 0.651 1.539 1.00 0.00 O flip ATOM 100 ND2 ASN A 9 1.014 -0.095 -0.557 1.00 0.00 N flip ATOM 0 H ASN A 9 2.257 -1.790 2.877 1.00 0.00 H new ATOM 0 HA ASN A 9 -0.498 -0.983 2.878 1.00 0.00 H new ATOM 0 HB2 ASN A 9 1.325 -2.364 0.882 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -0.379 -2.113 0.555 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.021 -0.864 -1.227 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.207 0.856 -0.871 1.00 0.00 H new ATOM 107 N VAL A 10 0.238 -4.066 3.491 1.00 0.00 N ATOM 108 CA VAL A 10 -0.324 -5.360 3.860 1.00 0.00 C ATOM 109 C VAL A 10 -1.278 -5.209 5.044 1.00 0.00 C ATOM 110 O VAL A 10 -2.429 -5.641 4.988 1.00 0.00 O ATOM 111 CB VAL A 10 0.786 -6.381 4.211 1.00 0.00 C ATOM 112 CG1 VAL A 10 0.189 -7.730 4.580 1.00 0.00 C ATOM 113 CG2 VAL A 10 1.762 -6.534 3.053 1.00 0.00 C ATOM 0 H VAL A 10 1.230 -3.960 3.702 1.00 0.00 H new ATOM 0 HA VAL A 10 -0.874 -5.736 2.998 1.00 0.00 H new ATOM 0 HB VAL A 10 1.330 -6.000 5.076 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.990 -8.428 4.822 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.465 -7.614 5.444 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.387 -8.116 3.739 1.00 0.00 H new ATOM 0 HG21 VAL A 10 2.534 -7.256 3.321 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.227 -6.885 2.170 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.225 -5.571 2.838 1.00 0.00 H new ATOM 123 N ASN A 11 -0.799 -4.566 6.104 1.00 0.00 N ATOM 124 CA ASN A 11 -1.607 -4.343 7.300 1.00 0.00 C ATOM 125 C ASN A 11 -2.641 -3.248 7.064 1.00 0.00 C ATOM 126 O ASN A 11 -3.729 -3.263 7.643 1.00 0.00 O ATOM 127 CB ASN A 11 -0.708 -3.953 8.470 1.00 0.00 C ATOM 128 CG ASN A 11 0.301 -5.030 8.792 1.00 0.00 C ATOM 129 OD1 ASN A 11 -0.027 -6.034 9.421 1.00 0.00 O ATOM 130 ND2 ASN A 11 1.523 -4.851 8.316 1.00 0.00 N ATOM 0 H ASN A 11 0.147 -4.189 6.160 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.131 -5.270 7.534 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -0.186 -3.026 8.233 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -1.322 -3.757 9.349 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.238 -5.563 8.466 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.750 -4.001 7.799 1.00 0.00 H new ATOM 137 N ASN A 12 -2.280 -2.285 6.225 1.00 0.00 N ATOM 138 CA ASN A 12 -3.157 -1.161 5.907 1.00 0.00 C ATOM 139 C ASN A 12 -3.448 -1.115 4.408 1.00 0.00 C ATOM 140 O ASN A 12 -2.793 -0.385 3.666 1.00 0.00 O ATOM 141 CB ASN A 12 -2.522 0.147 6.382 1.00 0.00 C ATOM 142 CG ASN A 12 -2.446 0.236 7.893 1.00 0.00 C ATOM 143 OD1 ASN A 12 -3.469 0.203 8.580 1.00 0.00 O ATOM 144 ND2 ASN A 12 -1.236 0.347 8.419 1.00 0.00 N ATOM 0 H ASN A 12 -1.379 -2.259 5.748 1.00 0.00 H new ATOM 0 HA ASN A 12 -4.105 -1.294 6.428 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.519 0.233 5.965 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.100 0.988 6.000 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -1.124 0.409 9.431 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -0.416 0.370 7.812 1.00 0.00 H new ATOM 151 N PRO A 13 -4.350 -1.997 3.926 1.00 0.00 N ATOM 152 CA PRO A 13 -4.615 -2.170 2.493 1.00 0.00 C ATOM 153 C PRO A 13 -5.637 -1.187 1.930 1.00 0.00 C ATOM 154 O PRO A 13 -5.498 -0.711 0.809 1.00 0.00 O ATOM 155 CB PRO A 13 -5.162 -3.605 2.394 1.00 0.00 C ATOM 156 CG PRO A 13 -5.102 -4.174 3.779 1.00 0.00 C ATOM 157 CD PRO A 13 -5.066 -3.003 4.716 1.00 0.00 C ATOM 0 HA PRO A 13 -3.711 -1.988 1.912 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -6.185 -3.606 2.017 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -4.567 -4.201 1.702 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -5.969 -4.804 3.978 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -4.218 -4.799 3.904 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -6.067 -2.669 4.989 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -4.544 -3.239 5.643 1.00 0.00 H new ATOM 165 N HIS A 14 -6.710 -0.958 2.667 1.00 0.00 N ATOM 166 CA HIS A 14 -7.804 -0.125 2.172 1.00 0.00 C ATOM 167 C HIS A 14 -7.700 1.297 2.700 1.00 0.00 C ATOM 168 O HIS A 14 -8.293 2.222 2.145 1.00 0.00 O ATOM 169 CB HIS A 14 -9.164 -0.718 2.557 1.00 0.00 C ATOM 170 CG HIS A 14 -9.286 -1.096 4.003 1.00 0.00 C ATOM 171 ND1 HIS A 14 -8.672 -2.204 4.548 1.00 0.00 N ATOM 172 CD2 HIS A 14 -9.925 -0.483 5.026 1.00 0.00 C ATOM 173 CE1 HIS A 14 -8.922 -2.251 5.843 1.00 0.00 C ATOM 174 NE2 HIS A 14 -9.685 -1.221 6.159 1.00 0.00 N ATOM 0 H HIS A 14 -6.852 -1.332 3.605 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.723 -0.100 1.085 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.944 0.004 2.316 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.348 -1.602 1.946 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -10.515 0.420 4.963 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -8.563 -3.005 6.528 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -10.038 -1.008 7.092 1.00 0.00 H new ATOM 183 N ILE A 15 -6.898 1.471 3.734 1.00 0.00 N ATOM 184 CA ILE A 15 -6.676 2.780 4.318 1.00 0.00 C ATOM 185 C ILE A 15 -5.383 3.390 3.810 1.00 0.00 C ATOM 186 O ILE A 15 -5.163 4.594 3.933 1.00 0.00 O ATOM 187 CB ILE A 15 -6.592 2.712 5.859 1.00 0.00 C ATOM 188 CG1 ILE A 15 -5.777 1.497 6.338 1.00 0.00 C ATOM 189 CG2 ILE A 15 -7.980 2.702 6.474 1.00 0.00 C ATOM 190 CD1 ILE A 15 -6.579 0.221 6.484 1.00 0.00 C ATOM 0 H ILE A 15 -6.386 0.715 4.189 1.00 0.00 H new ATOM 0 HA ILE A 15 -7.527 3.395 4.024 1.00 0.00 H new ATOM 0 HB ILE A 15 -6.069 3.608 6.194 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.963 1.321 5.635 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -5.322 1.737 7.299 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -7.897 2.654 7.560 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.510 3.611 6.191 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -8.531 1.834 6.114 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.926 -0.582 6.825 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -7.377 0.374 7.211 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -7.013 -0.048 5.521 1.00 0.00 H new ATOM 202 N CYS A 16 -4.456 2.524 3.450 1.00 0.00 N ATOM 203 CA CYS A 16 -3.098 2.949 3.160 1.00 0.00 C ATOM 204 C CYS A 16 -2.592 2.390 1.826 1.00 0.00 C ATOM 205 O CYS A 16 -1.525 2.772 1.342 1.00 0.00 O ATOM 206 CB CYS A 16 -2.207 2.497 4.318 1.00 0.00 C ATOM 207 SG CYS A 16 -0.439 2.917 4.165 1.00 0.00 S ATOM 0 H CYS A 16 -4.617 1.522 3.351 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.073 4.034 3.062 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.588 2.938 5.239 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.297 1.416 4.421 1.00 0.00 H new ATOM 212 N GLY A 17 -3.375 1.516 1.210 1.00 0.00 N ATOM 213 CA GLY A 17 -2.977 0.954 -0.068 1.00 0.00 C ATOM 214 C GLY A 17 -3.660 1.636 -1.231 1.00 0.00 C ATOM 215 O GLY A 17 -3.001 2.100 -2.163 1.00 0.00 O ATOM 0 H GLY A 17 -4.272 1.187 1.567 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.897 1.043 -0.181 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.213 -0.110 -0.084 1.00 0.00 H new HETATM 219 N NH2 A 18 -4.980 1.712 -1.204 1.00 0.00 N TER 222 NH2 A 18