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= -0.433 X(o=-0.52,f=-0.97) USER MOD Set 1.2: A 12 ASN : amide:sc= -0.0846 X(o=-0.52,f=-0.97) USER MOD Single : A 1 GLY N :NH3+ -136:sc= 0.0721 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= -1.48 K(o=-1.5,f=-3.2!) USER MOD Single : A 9 ASN :FLIP amide:sc= -0.0199 F(o=-1.9!,f=-0.02) USER MOD Single : A 14 HIS : no HD1:sc= 0.148 K(o=0.15,f=-2!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.844 8.768 7.139 1.00 0.00 N ATOM 2 CA GLY A 1 3.205 7.434 7.027 1.00 0.00 C ATOM 3 C GLY A 1 4.093 6.441 6.313 1.00 0.00 C ATOM 4 O GLY A 1 5.292 6.677 6.150 1.00 0.00 O ATOM 0 H1 GLY A 1 3.700 9.142 8.099 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.863 8.682 6.950 1.00 0.00 H new ATOM 0 H3 GLY A 1 3.417 9.416 6.447 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.970 7.060 8.023 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.261 7.528 6.490 1.00 0.00 H new ATOM 10 N CYS A 2 3.516 5.325 5.887 1.00 0.00 N ATOM 11 CA CYS A 2 4.276 4.294 5.195 1.00 0.00 C ATOM 12 C CYS A 2 3.483 3.704 4.033 1.00 0.00 C ATOM 13 O CYS A 2 3.661 2.540 3.674 1.00 0.00 O ATOM 14 CB CYS A 2 4.686 3.192 6.178 1.00 0.00 C ATOM 15 SG CYS A 2 3.376 2.708 7.357 1.00 0.00 S ATOM 0 H CYS A 2 2.526 5.111 6.008 1.00 0.00 H new ATOM 0 HA CYS A 2 5.174 4.755 4.783 1.00 0.00 H new ATOM 0 HB2 CYS A 2 4.992 2.312 5.612 1.00 0.00 H new ATOM 0 HB3 CYS A 2 5.557 3.528 6.740 1.00 0.00 H new ATOM 20 N CYS A 3 2.620 4.515 3.430 1.00 0.00 N ATOM 21 CA CYS A 3 1.777 4.054 2.327 1.00 0.00 C ATOM 22 C CYS A 3 2.575 3.776 1.056 1.00 0.00 C ATOM 23 O CYS A 3 2.034 3.246 0.086 1.00 0.00 O ATOM 24 CB CYS A 3 0.668 5.066 2.051 1.00 0.00 C ATOM 25 SG CYS A 3 -0.586 5.128 3.372 1.00 0.00 S ATOM 0 H CYS A 3 2.484 5.493 3.684 1.00 0.00 H new ATOM 0 HA CYS A 3 1.334 3.107 2.636 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.109 6.055 1.930 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.182 4.816 1.108 1.00 0.00 H new ATOM 30 N SER A 4 3.872 4.059 1.086 1.00 0.00 N ATOM 31 CA SER A 4 4.738 3.773 -0.048 1.00 0.00 C ATOM 32 C SER A 4 5.522 2.476 0.172 1.00 0.00 C ATOM 33 O SER A 4 6.518 2.224 -0.506 1.00 0.00 O ATOM 34 CB SER A 4 5.699 4.943 -0.276 1.00 0.00 C ATOM 35 OG SER A 4 4.984 6.155 -0.468 1.00 0.00 O ATOM 0 H SER A 4 4.345 4.486 1.883 1.00 0.00 H new ATOM 0 HA SER A 4 4.115 3.643 -0.933 1.00 0.00 H new ATOM 0 HB2 SER A 4 6.368 5.042 0.579 1.00 0.00 H new ATOM 0 HB3 SER A 4 6.323 4.742 -1.147 1.00 0.00 H new ATOM 0 HG SER A 4 5.617 6.889 -0.610 1.00 0.00 H new ATOM 41 N HIS A 5 5.132 1.707 1.186 1.00 0.00 N ATOM 42 CA HIS A 5 5.884 0.511 1.566 1.00 0.00 C ATOM 43 C HIS A 5 4.984 -0.719 1.559 1.00 0.00 C ATOM 44 O HIS A 5 3.893 -0.694 2.127 1.00 0.00 O ATOM 45 CB HIS A 5 6.525 0.699 2.947 1.00 0.00 C ATOM 46 CG HIS A 5 7.397 1.911 3.008 1.00 0.00 C ATOM 47 ND1 HIS A 5 6.914 3.165 2.739 1.00 0.00 N ATOM 48 CD2 HIS A 5 8.728 2.055 3.207 1.00 0.00 C ATOM 49 CE1 HIS A 5 7.897 4.028 2.747 1.00 0.00 C ATOM 50 NE2 HIS A 5 9.017 3.389 3.037 1.00 0.00 N ATOM 0 H HIS A 5 4.306 1.888 1.756 1.00 0.00 H new ATOM 0 HA HIS A 5 6.676 0.358 0.833 1.00 0.00 H new ATOM 0 HB2 HIS A 5 5.742 0.780 3.701 1.00 0.00 H new ATOM 0 HB3 HIS A 5 7.115 -0.183 3.194 1.00 0.00 H new ATOM 0 HD2 HIS A 5 9.430 1.272 3.453 1.00 0.00 H new ATOM 0 HE1 HIS A 5 7.808 5.086 2.550 1.00 0.00 H new ATOM 0 HE2 HIS A 5 9.941 3.814 3.121 1.00 0.00 H new ATOM 59 N PRO A 6 5.399 -1.783 0.849 1.00 0.00 N ATOM 60 CA PRO A 6 4.593 -3.004 0.677 1.00 0.00 C ATOM 61 C PRO A 6 4.144 -3.640 1.991 1.00 0.00 C ATOM 62 O PRO A 6 3.020 -4.135 2.092 1.00 0.00 O ATOM 63 CB PRO A 6 5.535 -3.945 -0.075 1.00 0.00 C ATOM 64 CG PRO A 6 6.463 -3.042 -0.807 1.00 0.00 C ATOM 65 CD PRO A 6 6.652 -1.841 0.074 1.00 0.00 C ATOM 0 HA PRO A 6 3.660 -2.786 0.156 1.00 0.00 H new ATOM 0 HB2 PRO A 6 6.075 -4.597 0.612 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.986 -4.590 -0.761 1.00 0.00 H new ATOM 0 HG2 PRO A 6 7.415 -3.536 -1.003 1.00 0.00 H new ATOM 0 HG3 PRO A 6 6.048 -2.756 -1.773 1.00 0.00 H new ATOM 0 HD2 PRO A 6 7.521 -1.952 0.723 1.00 0.00 H new ATOM 0 HD3 PRO A 6 6.805 -0.934 -0.511 1.00 0.00 H new ATOM 73 N ALA A 7 5.011 -3.621 2.995 1.00 0.00 N ATOM 74 CA ALA A 7 4.671 -4.192 4.294 1.00 0.00 C ATOM 75 C ALA A 7 3.588 -3.373 4.976 1.00 0.00 C ATOM 76 O ALA A 7 2.630 -3.915 5.517 1.00 0.00 O ATOM 77 CB ALA A 7 5.893 -4.278 5.188 1.00 0.00 C ATOM 0 H ALA A 7 5.947 -3.220 2.938 1.00 0.00 H new ATOM 0 HA ALA A 7 4.295 -5.201 4.123 1.00 0.00 H new ATOM 0 HB1 ALA A 7 5.611 -4.707 6.149 1.00 0.00 H new ATOM 0 HB2 ALA A 7 6.646 -4.909 4.716 1.00 0.00 H new ATOM 0 HB3 ALA A 7 6.302 -3.279 5.342 1.00 0.00 H new ATOM 83 N CYS A 8 3.722 -2.059 4.910 1.00 0.00 N ATOM 84 CA CYS A 8 2.735 -1.163 5.493 1.00 0.00 C ATOM 85 C CYS A 8 1.437 -1.201 4.694 1.00 0.00 C ATOM 86 O CYS A 8 0.378 -0.845 5.198 1.00 0.00 O ATOM 87 CB CYS A 8 3.283 0.263 5.545 1.00 0.00 C ATOM 88 SG CYS A 8 2.152 1.483 6.293 1.00 0.00 S ATOM 0 H CYS A 8 4.506 -1.588 4.458 1.00 0.00 H new ATOM 0 HA CYS A 8 2.523 -1.496 6.509 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.216 0.259 6.108 1.00 0.00 H new ATOM 0 HB3 CYS A 8 3.523 0.583 4.531 1.00 0.00 H new ATOM 93 N ASN A 9 1.514 -1.666 3.452 1.00 0.00 N ATOM 94 CA ASN A 9 0.332 -1.762 2.601 1.00 0.00 C ATOM 95 C ASN A 9 -0.455 -3.040 2.867 1.00 0.00 C ATOM 96 O ASN A 9 -1.597 -3.161 2.434 1.00 0.00 O ATOM 97 CB ASN A 9 0.713 -1.710 1.116 1.00 0.00 C ATOM 98 CG ASN A 9 1.102 -0.323 0.639 1.00 0.00 C ATOM 99 OD1 ASN A 9 1.066 0.655 1.533 1.00 0.00 O flip ATOM 100 ND2 ASN A 9 1.429 -0.133 -0.532 1.00 0.00 N flip ATOM 0 H ASN A 9 2.379 -1.982 3.013 1.00 0.00 H new ATOM 0 HA ASN A 9 -0.296 -0.905 2.845 1.00 0.00 H new ATOM 0 HB2 ASN A 9 1.544 -2.393 0.938 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -0.127 -2.068 0.521 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.444 -0.912 -1.190 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.685 0.804 -0.845 1.00 0.00 H new ATOM 107 N VAL A 10 0.171 -4.022 3.507 1.00 0.00 N ATOM 108 CA VAL A 10 -0.495 -5.300 3.733 1.00 0.00 C ATOM 109 C VAL A 10 -1.372 -5.250 4.982 1.00 0.00 C ATOM 110 O VAL A 10 -2.519 -5.697 4.956 1.00 0.00 O ATOM 111 CB VAL A 10 0.513 -6.472 3.807 1.00 0.00 C ATOM 112 CG1 VAL A 10 1.248 -6.529 5.137 1.00 0.00 C ATOM 113 CG2 VAL A 10 -0.180 -7.794 3.515 1.00 0.00 C ATOM 0 H VAL A 10 1.121 -3.961 3.873 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.140 -5.483 2.874 1.00 0.00 H new ATOM 0 HB VAL A 10 1.266 -6.292 3.040 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.942 -7.370 5.134 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.802 -5.602 5.287 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.528 -6.656 5.945 1.00 0.00 H new ATOM 0 HG21 VAL A 10 0.546 -8.605 3.572 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.969 -7.961 4.248 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -0.614 -7.764 2.515 1.00 0.00 H new ATOM 123 N ASN A 11 -0.877 -4.619 6.044 1.00 0.00 N ATOM 124 CA ASN A 11 -1.683 -4.439 7.246 1.00 0.00 C ATOM 125 C ASN A 11 -2.481 -3.145 7.153 1.00 0.00 C ATOM 126 O ASN A 11 -3.390 -2.902 7.947 1.00 0.00 O ATOM 127 CB ASN A 11 -0.805 -4.450 8.499 1.00 0.00 C ATOM 128 CG ASN A 11 0.233 -3.351 8.501 1.00 0.00 C ATOM 129 OD1 ASN A 11 -0.050 -2.212 8.860 1.00 0.00 O ATOM 130 ND2 ASN A 11 1.435 -3.675 8.053 1.00 0.00 N ATOM 0 H ASN A 11 0.064 -4.229 6.097 1.00 0.00 H new ATOM 0 HA ASN A 11 -2.381 -5.272 7.323 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -1.438 -4.347 9.381 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -0.305 -5.415 8.577 1.00 0.00 H new ATOM 0 HD21 ASN A 11 2.166 -2.966 7.997 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.630 -4.634 7.764 1.00 0.00 H new ATOM 137 N ASN A 12 -2.217 -2.383 6.096 1.00 0.00 N ATOM 138 CA ASN A 12 -2.983 -1.170 5.800 1.00 0.00 C ATOM 139 C ASN A 12 -3.325 -1.112 4.312 1.00 0.00 C ATOM 140 O ASN A 12 -2.684 -0.390 3.552 1.00 0.00 O ATOM 141 CB ASN A 12 -2.209 0.079 6.212 1.00 0.00 C ATOM 142 CG ASN A 12 -2.121 0.259 7.712 1.00 0.00 C ATOM 143 OD1 ASN A 12 -3.137 0.257 8.410 1.00 0.00 O ATOM 144 ND2 ASN A 12 -0.911 0.442 8.217 1.00 0.00 N ATOM 0 H ASN A 12 -1.475 -2.583 5.425 1.00 0.00 H new ATOM 0 HA ASN A 12 -3.908 -1.203 6.376 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -1.202 0.027 5.799 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -2.687 0.956 5.775 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.794 0.589 9.220 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -0.096 0.436 7.604 1.00 0.00 H new ATOM 151 N PRO A 13 -4.249 -1.980 3.852 1.00 0.00 N ATOM 152 CA PRO A 13 -4.548 -2.144 2.424 1.00 0.00 C ATOM 153 C PRO A 13 -5.576 -1.153 1.885 1.00 0.00 C ATOM 154 O PRO A 13 -5.443 -0.661 0.768 1.00 0.00 O ATOM 155 CB PRO A 13 -5.102 -3.574 2.329 1.00 0.00 C ATOM 156 CG PRO A 13 -5.039 -4.148 3.710 1.00 0.00 C ATOM 157 CD PRO A 13 -4.950 -2.986 4.655 1.00 0.00 C ATOM 0 HA PRO A 13 -3.656 -1.962 1.825 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -6.127 -3.569 1.958 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -4.514 -4.172 1.633 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -5.923 -4.751 3.920 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -4.174 -4.802 3.818 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -5.935 -2.641 4.968 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -4.398 -3.240 5.560 1.00 0.00 H new ATOM 165 N HIS A 14 -6.630 -0.915 2.645 1.00 0.00 N ATOM 166 CA HIS A 14 -7.717 -0.048 2.191 1.00 0.00 C ATOM 167 C HIS A 14 -7.568 1.354 2.753 1.00 0.00 C ATOM 168 O HIS A 14 -8.196 2.297 2.278 1.00 0.00 O ATOM 169 CB HIS A 14 -9.079 -0.623 2.598 1.00 0.00 C ATOM 170 CG HIS A 14 -9.159 -1.046 4.035 1.00 0.00 C ATOM 171 ND1 HIS A 14 -8.571 -2.197 4.514 1.00 0.00 N ATOM 172 CD2 HIS A 14 -9.715 -0.435 5.109 1.00 0.00 C ATOM 173 CE1 HIS A 14 -8.754 -2.271 5.818 1.00 0.00 C ATOM 174 NE2 HIS A 14 -9.447 -1.218 6.206 1.00 0.00 N ATOM 0 H HIS A 14 -6.762 -1.306 3.578 1.00 0.00 H new ATOM 0 HA HIS A 14 -7.663 0.003 1.104 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -9.849 0.124 2.407 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -9.303 -1.481 1.964 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -10.266 0.494 5.104 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -8.396 -3.062 6.461 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -9.737 -1.018 7.163 1.00 0.00 H new ATOM 183 N ILE A 15 -6.735 1.480 3.770 1.00 0.00 N ATOM 184 CA ILE A 15 -6.495 2.757 4.404 1.00 0.00 C ATOM 185 C ILE A 15 -5.211 3.381 3.894 1.00 0.00 C ATOM 186 O ILE A 15 -5.014 4.592 3.985 1.00 0.00 O ATOM 187 CB ILE A 15 -6.393 2.623 5.937 1.00 0.00 C ATOM 188 CG1 ILE A 15 -5.548 1.407 6.357 1.00 0.00 C ATOM 189 CG2 ILE A 15 -7.774 2.550 6.556 1.00 0.00 C ATOM 190 CD1 ILE A 15 -6.321 0.107 6.455 1.00 0.00 C ATOM 0 H ILE A 15 -6.211 0.704 4.175 1.00 0.00 H new ATOM 0 HA ILE A 15 -7.345 3.392 4.155 1.00 0.00 H new ATOM 0 HB ILE A 15 -5.885 3.513 6.307 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -4.737 1.279 5.640 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -5.089 1.616 7.323 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -7.683 2.456 7.638 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -8.329 3.457 6.316 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -8.305 1.685 6.160 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.647 -0.695 6.756 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -7.115 0.211 7.194 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -6.757 -0.131 5.485 1.00 0.00 H new ATOM 202 N CYS A 16 -4.276 2.527 3.533 1.00 0.00 N ATOM 203 CA CYS A 16 -2.934 2.973 3.213 1.00 0.00 C ATOM 204 C CYS A 16 -2.416 2.316 1.934 1.00 0.00 C ATOM 205 O CYS A 16 -1.277 2.542 1.518 1.00 0.00 O ATOM 206 CB CYS A 16 -2.031 2.645 4.401 1.00 0.00 C ATOM 207 SG CYS A 16 -0.349 3.343 4.315 1.00 0.00 S ATOM 0 H CYS A 16 -4.419 1.520 3.454 1.00 0.00 H new ATOM 0 HA CYS A 16 -2.939 4.048 3.031 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.510 3.005 5.311 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -1.953 1.561 4.489 1.00 0.00 H new ATOM 212 N GLY A 17 -3.264 1.535 1.282 1.00 0.00 N ATOM 213 CA GLY A 17 -2.864 0.886 0.050 1.00 0.00 C ATOM 214 C GLY A 17 -3.362 1.629 -1.167 1.00 0.00 C ATOM 215 O GLY A 17 -3.362 1.091 -2.274 1.00 0.00 O ATOM 0 H GLY A 17 -4.219 1.339 1.582 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.777 0.817 0.013 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -3.249 -0.134 0.035 1.00 0.00 H new HETATM 219 N NH2 A 18 -3.786 2.870 -0.991 1.00 0.00 N TER 222 NH2 A 18