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 11 ASN : amide:sc= -0.442 X(o=-0.51,f=-0.31) USER MOD Set 1.2: A 12 ASN : amide:sc= -0.0724 X(o=-0.51,f=-0.31) USER MOD Set 2.1: A 4 SER OG : rot 180:sc= -0.0097 USER MOD Set 2.2: A 5 HIS : no HD1:sc= -1.66 K(o=-1.7,f=-3.6!) USER MOD Single : A 1 GLY N :NH3+ -120:sc= 0.106 (180deg=0) USER MOD Single : A 9 ASN :FLIP amide:sc= -0.0222 F(o=-1.7!,f=-0.022) USER MOD Single : A 14 HIS : no HD1:sc= -0.118 X(o=-0.12,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 1.039 5.420 8.299 1.00 0.00 N ATOM 2 CA GLY A 1 2.325 5.895 7.741 1.00 0.00 C ATOM 3 C GLY A 1 2.905 4.916 6.748 1.00 0.00 C ATOM 4 O GLY A 1 2.334 3.844 6.532 1.00 0.00 O ATOM 0 H1 GLY A 1 0.289 6.105 8.075 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.800 4.497 7.884 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.123 5.324 9.331 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.176 6.859 7.255 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.036 6.053 8.552 1.00 0.00 H new ATOM 10 N CYS A 2 4.050 5.289 6.163 1.00 0.00 N ATOM 11 CA CYS A 2 4.766 4.468 5.173 1.00 0.00 C ATOM 12 C CYS A 2 3.822 3.808 4.166 1.00 0.00 C ATOM 13 O CYS A 2 3.992 2.642 3.818 1.00 0.00 O ATOM 14 CB CYS A 2 5.649 3.407 5.860 1.00 0.00 C ATOM 15 SG CYS A 2 4.780 2.281 7.008 1.00 0.00 S ATOM 0 H CYS A 2 4.511 6.176 6.364 1.00 0.00 H new ATOM 0 HA CYS A 2 5.409 5.149 4.616 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.133 2.808 5.089 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.439 3.918 6.409 1.00 0.00 H new ATOM 20 N CYS A 3 2.875 4.579 3.636 1.00 0.00 N ATOM 21 CA CYS A 3 1.937 4.060 2.641 1.00 0.00 C ATOM 22 C CYS A 3 2.605 3.872 1.285 1.00 0.00 C ATOM 23 O CYS A 3 1.996 3.354 0.352 1.00 0.00 O ATOM 24 CB CYS A 3 0.721 4.977 2.513 1.00 0.00 C ATOM 25 SG CYS A 3 -0.402 4.889 3.944 1.00 0.00 S ATOM 0 H CYS A 3 2.736 5.560 3.877 1.00 0.00 H new ATOM 0 HA CYS A 3 1.603 3.082 2.987 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.061 6.005 2.390 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.169 4.714 1.610 1.00 0.00 H new ATOM 30 N SER A 4 3.893 4.184 1.219 1.00 0.00 N ATOM 31 CA SER A 4 4.676 3.952 0.018 1.00 0.00 C ATOM 32 C SER A 4 5.474 2.661 0.142 1.00 0.00 C ATOM 33 O SER A 4 6.468 2.463 -0.555 1.00 0.00 O ATOM 34 CB SER A 4 5.604 5.140 -0.237 1.00 0.00 C ATOM 35 OG SER A 4 6.162 5.621 0.977 1.00 0.00 O ATOM 0 H SER A 4 4.417 4.600 1.989 1.00 0.00 H new ATOM 0 HA SER A 4 3.999 3.850 -0.830 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.403 4.842 -0.916 1.00 0.00 H new ATOM 0 HB3 SER A 4 5.050 5.940 -0.728 1.00 0.00 H new ATOM 0 HG SER A 4 6.753 6.379 0.788 1.00 0.00 H new ATOM 41 N HIS A 5 5.075 1.814 1.093 1.00 0.00 N ATOM 42 CA HIS A 5 5.805 0.582 1.385 1.00 0.00 C ATOM 43 C HIS A 5 4.862 -0.614 1.357 1.00 0.00 C ATOM 44 O HIS A 5 3.760 -0.553 1.903 1.00 0.00 O ATOM 45 CB HIS A 5 6.504 0.684 2.749 1.00 0.00 C ATOM 46 CG HIS A 5 7.463 1.828 2.816 1.00 0.00 C ATOM 47 ND1 HIS A 5 7.069 3.118 2.572 1.00 0.00 N ATOM 48 CD2 HIS A 5 8.804 1.873 2.994 1.00 0.00 C ATOM 49 CE1 HIS A 5 8.109 3.908 2.581 1.00 0.00 C ATOM 50 NE2 HIS A 5 9.187 3.186 2.840 1.00 0.00 N ATOM 0 H HIS A 5 4.249 1.960 1.674 1.00 0.00 H new ATOM 0 HA HIS A 5 6.566 0.440 0.617 1.00 0.00 H new ATOM 0 HB2 HIS A 5 5.753 0.797 3.531 1.00 0.00 H new ATOM 0 HB3 HIS A 5 7.037 -0.245 2.951 1.00 0.00 H new ATOM 0 HD2 HIS A 5 9.451 1.037 3.215 1.00 0.00 H new ATOM 0 HE1 HIS A 5 8.092 4.974 2.406 1.00 0.00 H new ATOM 0 HE2 HIS A 5 10.140 3.542 2.913 1.00 0.00 H new ATOM 59 N PRO A 6 5.256 -1.691 0.654 1.00 0.00 N ATOM 60 CA PRO A 6 4.413 -2.876 0.460 1.00 0.00 C ATOM 61 C PRO A 6 3.971 -3.527 1.767 1.00 0.00 C ATOM 62 O PRO A 6 2.818 -3.936 1.904 1.00 0.00 O ATOM 63 CB PRO A 6 5.299 -3.840 -0.344 1.00 0.00 C ATOM 64 CG PRO A 6 6.679 -3.277 -0.275 1.00 0.00 C ATOM 65 CD PRO A 6 6.522 -1.798 -0.086 1.00 0.00 C ATOM 0 HA PRO A 6 3.483 -2.610 -0.043 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.265 -4.845 0.077 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.958 -3.915 -1.377 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.238 -3.717 0.551 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.234 -3.496 -1.187 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.354 -1.372 0.475 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.478 -1.272 -1.040 1.00 0.00 H new ATOM 73 N ALA A 7 4.890 -3.614 2.725 1.00 0.00 N ATOM 74 CA ALA A 7 4.596 -4.228 4.017 1.00 0.00 C ATOM 75 C ALA A 7 3.557 -3.422 4.782 1.00 0.00 C ATOM 76 O ALA A 7 2.622 -3.981 5.352 1.00 0.00 O ATOM 77 CB ALA A 7 5.861 -4.366 4.844 1.00 0.00 C ATOM 0 H ALA A 7 5.845 -3.267 2.631 1.00 0.00 H new ATOM 0 HA ALA A 7 4.189 -5.221 3.828 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.621 -4.825 5.803 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.577 -4.991 4.311 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.295 -3.380 5.013 1.00 0.00 H new ATOM 83 N CYS A 8 3.697 -2.103 4.750 1.00 0.00 N ATOM 84 CA CYS A 8 2.740 -1.218 5.404 1.00 0.00 C ATOM 85 C CYS A 8 1.379 -1.296 4.718 1.00 0.00 C ATOM 86 O CYS A 8 0.352 -0.973 5.308 1.00 0.00 O ATOM 87 CB CYS A 8 3.240 0.226 5.386 1.00 0.00 C ATOM 88 SG CYS A 8 4.899 0.461 6.107 1.00 0.00 S ATOM 0 H CYS A 8 4.463 -1.622 4.279 1.00 0.00 H new ATOM 0 HA CYS A 8 2.636 -1.544 6.439 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.252 0.580 4.355 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.530 0.850 5.929 1.00 0.00 H new ATOM 93 N ASN A 9 1.384 -1.726 3.461 1.00 0.00 N ATOM 94 CA ASN A 9 0.155 -1.851 2.684 1.00 0.00 C ATOM 95 C ASN A 9 -0.526 -3.193 2.931 1.00 0.00 C ATOM 96 O ASN A 9 -1.655 -3.409 2.489 1.00 0.00 O ATOM 97 CB ASN A 9 0.451 -1.675 1.192 1.00 0.00 C ATOM 98 CG ASN A 9 0.758 -0.236 0.816 1.00 0.00 C ATOM 99 OD1 ASN A 9 0.657 0.672 1.775 1.00 0.00 O flip ATOM 100 ND2 ASN A 9 1.083 0.058 -0.333 1.00 0.00 N flip ATOM 0 H ASN A 9 2.229 -1.995 2.956 1.00 0.00 H new ATOM 0 HA ASN A 9 -0.527 -1.065 3.008 1.00 0.00 H new ATOM 0 HB2 ASN A 9 1.297 -2.305 0.918 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -0.405 -2.022 0.614 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.150 -0.669 -1.046 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.285 1.028 -0.573 1.00 0.00 H new ATOM 107 N VAL A 10 0.136 -4.077 3.669 1.00 0.00 N ATOM 108 CA VAL A 10 -0.454 -5.361 4.019 1.00 0.00 C ATOM 109 C VAL A 10 -1.377 -5.201 5.224 1.00 0.00 C ATOM 110 O VAL A 10 -2.554 -5.548 5.162 1.00 0.00 O ATOM 111 CB VAL A 10 0.630 -6.418 4.332 1.00 0.00 C ATOM 112 CG1 VAL A 10 0.003 -7.771 4.630 1.00 0.00 C ATOM 113 CG2 VAL A 10 1.612 -6.537 3.181 1.00 0.00 C ATOM 0 H VAL A 10 1.077 -3.928 4.034 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.028 -5.708 3.160 1.00 0.00 H new ATOM 0 HB VAL A 10 1.171 -6.088 5.219 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.788 -8.496 4.847 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.658 -7.684 5.492 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.570 -8.105 3.765 1.00 0.00 H new ATOM 0 HG21 VAL A 10 2.366 -7.286 3.422 1.00 0.00 H new ATOM 0 HG22 VAL A 10 1.080 -6.836 2.278 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.096 -5.575 3.015 1.00 0.00 H new ATOM 123 N ASN A 11 -0.838 -4.653 6.309 1.00 0.00 N ATOM 124 CA ASN A 11 -1.626 -4.428 7.521 1.00 0.00 C ATOM 125 C ASN A 11 -2.556 -3.224 7.360 1.00 0.00 C ATOM 126 O ASN A 11 -3.601 -3.146 8.004 1.00 0.00 O ATOM 127 CB ASN A 11 -0.709 -4.249 8.735 1.00 0.00 C ATOM 128 CG ASN A 11 0.353 -3.193 8.521 1.00 0.00 C ATOM 129 OD1 ASN A 11 0.099 -2.001 8.657 1.00 0.00 O ATOM 130 ND2 ASN A 11 1.543 -3.624 8.139 1.00 0.00 N ATOM 0 H ASN A 11 0.136 -4.357 6.376 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.247 -5.308 7.687 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.312 -3.980 9.603 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -0.228 -5.200 8.964 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.289 -2.956 7.946 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.715 -4.624 8.037 1.00 0.00 H new ATOM 137 N ASN A 12 -2.230 -2.351 6.413 1.00 0.00 N ATOM 138 CA ASN A 12 -3.093 -1.221 6.066 1.00 0.00 C ATOM 139 C ASN A 12 -3.401 -1.234 4.569 1.00 0.00 C ATOM 140 O ASN A 12 -2.697 -0.607 3.777 1.00 0.00 O ATOM 141 CB ASN A 12 -2.442 0.097 6.476 1.00 0.00 C ATOM 142 CG ASN A 12 -2.437 0.300 7.976 1.00 0.00 C ATOM 143 OD1 ASN A 12 -3.485 0.278 8.620 1.00 0.00 O ATOM 144 ND2 ASN A 12 -1.260 0.521 8.542 1.00 0.00 N ATOM 0 H ASN A 12 -1.370 -2.403 5.867 1.00 0.00 H new ATOM 0 HA ASN A 12 -4.032 -1.317 6.612 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.417 0.123 6.106 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.973 0.923 6.003 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -1.200 0.681 9.548 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -0.414 0.531 7.972 1.00 0.00 H new ATOM 151 N PRO A 13 -4.360 -2.088 4.151 1.00 0.00 N ATOM 152 CA PRO A 13 -4.619 -2.369 2.732 1.00 0.00 C ATOM 153 C PRO A 13 -5.452 -1.312 2.008 1.00 0.00 C ATOM 154 O PRO A 13 -5.077 -0.869 0.928 1.00 0.00 O ATOM 155 CB PRO A 13 -5.374 -3.707 2.749 1.00 0.00 C ATOM 156 CG PRO A 13 -5.287 -4.209 4.153 1.00 0.00 C ATOM 157 CD PRO A 13 -5.120 -2.999 5.019 1.00 0.00 C ATOM 0 HA PRO A 13 -3.678 -2.382 2.182 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -6.412 -3.573 2.446 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -4.927 -4.416 2.052 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -6.186 -4.762 4.425 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -4.445 -4.892 4.271 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -6.080 -2.574 5.312 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -4.580 -3.229 5.938 1.00 0.00 H new ATOM 165 N HIS A 14 -6.641 -1.016 2.515 1.00 0.00 N ATOM 166 CA HIS A 14 -7.557 -0.141 1.776 1.00 0.00 C ATOM 167 C HIS A 14 -7.480 1.295 2.271 1.00 0.00 C ATOM 168 O HIS A 14 -8.007 2.210 1.641 1.00 0.00 O ATOM 169 CB HIS A 14 -9.003 -0.644 1.869 1.00 0.00 C ATOM 170 CG HIS A 14 -9.695 -0.362 3.174 1.00 0.00 C ATOM 171 ND1 HIS A 14 -9.371 -0.986 4.361 1.00 0.00 N ATOM 172 CD2 HIS A 14 -10.696 0.503 3.469 1.00 0.00 C ATOM 173 CE1 HIS A 14 -10.142 -0.514 5.326 1.00 0.00 C ATOM 174 NE2 HIS A 14 -10.954 0.390 4.811 1.00 0.00 N ATOM 0 H HIS A 14 -6.993 -1.355 3.410 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.243 -0.164 0.732 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.581 -0.191 1.064 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.008 -1.721 1.698 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -11.198 1.160 2.775 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -10.112 -0.817 6.362 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -11.658 0.918 5.327 1.00 0.00 H new ATOM 183 N ILE A 15 -6.795 1.492 3.379 1.00 0.00 N ATOM 184 CA ILE A 15 -6.631 2.815 3.941 1.00 0.00 C ATOM 185 C ILE A 15 -5.289 3.399 3.546 1.00 0.00 C ATOM 186 O ILE A 15 -5.101 4.613 3.533 1.00 0.00 O ATOM 187 CB ILE A 15 -6.714 2.794 5.483 1.00 0.00 C ATOM 188 CG1 ILE A 15 -5.863 1.666 6.093 1.00 0.00 C ATOM 189 CG2 ILE A 15 -8.153 2.678 5.939 1.00 0.00 C ATOM 190 CD1 ILE A 15 -6.562 0.323 6.183 1.00 0.00 C ATOM 0 H ILE A 15 -6.341 0.748 3.909 1.00 0.00 H new ATOM 0 HA ILE A 15 -7.442 3.428 3.547 1.00 0.00 H new ATOM 0 HB ILE A 15 -6.306 3.739 5.840 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.957 1.550 5.498 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -5.550 1.965 7.093 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -8.190 2.665 7.028 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.722 3.530 5.567 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -8.585 1.756 5.550 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.887 -0.410 6.625 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -7.452 0.417 6.805 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -6.850 -0.005 5.184 1.00 0.00 H new ATOM 202 N CYS A 16 -4.326 2.518 3.395 1.00 0.00 N ATOM 203 CA CYS A 16 -2.949 2.929 3.214 1.00 0.00 C ATOM 204 C CYS A 16 -2.357 2.396 1.910 1.00 0.00 C ATOM 205 O CYS A 16 -1.374 2.934 1.404 1.00 0.00 O ATOM 206 CB CYS A 16 -2.148 2.448 4.419 1.00 0.00 C ATOM 207 SG CYS A 16 -0.386 2.914 4.416 1.00 0.00 S ATOM 0 H CYS A 16 -4.470 1.508 3.394 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.905 4.016 3.143 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.610 2.843 5.324 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -2.220 1.362 4.473 1.00 0.00 H new ATOM 212 N GLY A 17 -2.976 1.368 1.345 1.00 0.00 N ATOM 213 CA GLY A 17 -2.500 0.831 0.085 1.00 0.00 C ATOM 214 C GLY A 17 -3.536 0.945 -1.012 1.00 0.00 C ATOM 215 O GLY A 17 -3.215 0.853 -2.195 1.00 0.00 O ATOM 0 H GLY A 17 -3.794 0.899 1.733 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.596 1.360 -0.215 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -2.227 -0.216 0.218 1.00 0.00 H new HETATM 219 N NH2 A 18 -4.791 1.144 -0.641 1.00 0.00 N TER 222 NH2 A 18