USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 106 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 1 GLY N :NH3+ -178:sc= 1.33 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot 180:sc= 0.716 USER MOD Set 1.3: A 5 ASN : amide:sc= 0.452 K(o=2.5,f=-1.6) USER MOD Single : A 9 HIS : no HD1:sc= -1.22 X(o=-1.2,f=-1.1) USER MOD Single : A 12 HIS : no HD1:sc= -0.207 K(o=-0.21,f=-1.2) USER MOD Single : A 13 SER OG : rot 49:sc= -0.176 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.0078) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 15.499 14.102 -12.760 1.00 0.00 N ATOM 2 CA GLY A 1 16.497 15.105 -12.271 1.00 0.00 C ATOM 3 C GLY A 1 17.120 16.049 -13.310 1.00 0.00 C ATOM 4 O GLY A 1 17.031 15.802 -14.506 1.00 0.00 O ATOM 0 H1 GLY A 1 15.134 13.555 -11.955 1.00 0.00 H new ATOM 0 H2 GLY A 1 14.712 14.595 -13.229 1.00 0.00 H new ATOM 0 H3 GLY A 1 15.957 13.459 -13.437 1.00 0.00 H new ATOM 0 HA2 GLY A 1 16.014 15.716 -11.508 1.00 0.00 H new ATOM 0 HA3 GLY A 1 17.306 14.563 -11.781 1.00 0.00 H new ATOM 10 N CYS A 2 17.811 17.143 -12.986 1.00 0.00 N ATOM 11 CA CYS A 2 18.003 17.720 -11.623 1.00 0.00 C ATOM 12 C CYS A 2 16.769 18.473 -11.013 1.00 0.00 C ATOM 13 O CYS A 2 16.168 17.953 -10.073 1.00 0.00 O ATOM 14 CB CYS A 2 19.326 18.507 -11.679 1.00 0.00 C ATOM 15 SG CYS A 2 20.134 18.683 -10.068 1.00 0.00 S ATOM 0 H CYS A 2 18.287 17.695 -13.700 1.00 0.00 H new ATOM 0 HA CYS A 2 18.077 16.923 -10.883 1.00 0.00 H new ATOM 0 HB2 CYS A 2 20.008 18.006 -12.365 1.00 0.00 H new ATOM 0 HB3 CYS A 2 19.132 19.498 -12.089 1.00 0.00 H new ATOM 20 N CYS A 3 16.336 19.613 -11.583 1.00 0.00 N ATOM 21 CA CYS A 3 15.010 20.268 -11.300 1.00 0.00 C ATOM 22 C CYS A 3 13.713 19.365 -11.245 1.00 0.00 C ATOM 23 O CYS A 3 12.814 19.640 -10.449 1.00 0.00 O ATOM 24 CB CYS A 3 14.930 21.346 -12.405 1.00 0.00 C ATOM 25 SG CYS A 3 13.464 22.388 -12.252 1.00 0.00 S ATOM 0 H CYS A 3 16.893 20.126 -12.266 1.00 0.00 H new ATOM 0 HA CYS A 3 15.000 20.633 -10.273 1.00 0.00 H new ATOM 0 HB2 CYS A 3 15.822 21.971 -12.363 1.00 0.00 H new ATOM 0 HB3 CYS A 3 14.926 20.861 -13.381 1.00 0.00 H new ATOM 30 N SER A 4 13.643 18.272 -12.026 1.00 0.00 N ATOM 31 CA SER A 4 12.575 17.241 -11.933 1.00 0.00 C ATOM 32 C SER A 4 12.717 16.123 -10.834 1.00 0.00 C ATOM 33 O SER A 4 11.845 15.261 -10.729 1.00 0.00 O ATOM 34 CB SER A 4 12.459 16.673 -13.369 1.00 0.00 C ATOM 35 OG SER A 4 13.652 16.046 -13.863 1.00 0.00 O ATOM 0 H SER A 4 14.332 18.071 -12.751 1.00 0.00 H new ATOM 0 HA SER A 4 11.664 17.718 -11.571 1.00 0.00 H new ATOM 0 HB2 SER A 4 11.646 15.947 -13.394 1.00 0.00 H new ATOM 0 HB3 SER A 4 12.184 17.483 -14.045 1.00 0.00 H new ATOM 0 HG SER A 4 13.495 15.714 -14.772 1.00 0.00 H new ATOM 41 N ASN A 5 13.753 16.142 -9.976 1.00 0.00 N ATOM 42 CA ASN A 5 13.712 15.477 -8.648 1.00 0.00 C ATOM 43 C ASN A 5 13.159 16.428 -7.516 1.00 0.00 C ATOM 44 O ASN A 5 13.225 17.653 -7.670 1.00 0.00 O ATOM 45 CB ASN A 5 15.185 15.140 -8.295 1.00 0.00 C ATOM 46 CG ASN A 5 15.843 13.954 -8.973 1.00 0.00 C ATOM 47 OD1 ASN A 5 15.415 13.394 -9.974 1.00 0.00 O ATOM 48 ND2 ASN A 5 16.937 13.541 -8.406 1.00 0.00 N ATOM 0 H ASN A 5 14.636 16.612 -10.175 1.00 0.00 H new ATOM 0 HA ASN A 5 13.058 14.607 -8.701 1.00 0.00 H new ATOM 0 HB2 ASN A 5 15.787 16.022 -8.514 1.00 0.00 H new ATOM 0 HB3 ASN A 5 15.238 14.977 -7.219 1.00 0.00 H new ATOM 0 HD21 ASN A 5 17.444 12.746 -8.795 1.00 0.00 H new ATOM 0 HD22 ASN A 5 17.288 14.012 -7.572 1.00 0.00 H new ATOM 55 N PRO A 6 12.762 15.938 -6.307 1.00 0.00 N ATOM 56 CA PRO A 6 12.725 16.787 -5.079 1.00 0.00 C ATOM 57 C PRO A 6 14.041 17.516 -4.651 1.00 0.00 C ATOM 58 O PRO A 6 14.085 18.734 -4.500 1.00 0.00 O ATOM 59 CB PRO A 6 12.080 15.845 -4.057 1.00 0.00 C ATOM 60 CG PRO A 6 12.367 14.420 -4.542 1.00 0.00 C ATOM 61 CD PRO A 6 12.458 14.514 -6.047 1.00 0.00 C ATOM 0 HA PRO A 6 12.156 17.704 -5.230 1.00 0.00 H new ATOM 0 HB2 PRO A 6 12.495 16.008 -3.062 1.00 0.00 H new ATOM 0 HB3 PRO A 6 11.007 16.023 -3.988 1.00 0.00 H new ATOM 0 HG2 PRO A 6 13.296 14.041 -4.116 1.00 0.00 H new ATOM 0 HG3 PRO A 6 11.574 13.736 -4.239 1.00 0.00 H new ATOM 0 HD2 PRO A 6 13.239 13.863 -6.440 1.00 0.00 H new ATOM 0 HD3 PRO A 6 11.524 14.214 -6.521 1.00 0.00 H new ATOM 69 N VAL A 7 15.123 16.766 -4.520 1.00 0.00 N ATOM 70 CA VAL A 7 16.361 17.176 -3.800 1.00 0.00 C ATOM 71 C VAL A 7 17.403 17.839 -4.733 1.00 0.00 C ATOM 72 O VAL A 7 17.901 18.932 -4.463 1.00 0.00 O ATOM 73 CB VAL A 7 16.877 15.851 -3.130 1.00 0.00 C ATOM 74 CG1 VAL A 7 18.244 15.984 -2.437 1.00 0.00 C ATOM 75 CG2 VAL A 7 15.926 15.247 -2.080 1.00 0.00 C ATOM 0 H VAL A 7 15.186 15.828 -4.915 1.00 0.00 H new ATOM 0 HA VAL A 7 16.169 17.951 -3.058 1.00 0.00 H new ATOM 0 HB VAL A 7 16.947 15.192 -3.996 1.00 0.00 H new ATOM 0 HG11 VAL A 7 18.526 15.025 -2.001 1.00 0.00 H new ATOM 0 HG12 VAL A 7 18.995 16.285 -3.168 1.00 0.00 H new ATOM 0 HG13 VAL A 7 18.181 16.736 -1.650 1.00 0.00 H new ATOM 0 HG21 VAL A 7 16.365 14.336 -1.673 1.00 0.00 H new ATOM 0 HG22 VAL A 7 15.769 15.965 -1.276 1.00 0.00 H new ATOM 0 HG23 VAL A 7 14.970 15.011 -2.548 1.00 0.00 H new ATOM 85 N CYS A 8 17.720 17.182 -5.856 1.00 0.00 N ATOM 86 CA CYS A 8 18.599 17.767 -6.903 1.00 0.00 C ATOM 87 C CYS A 8 18.168 19.114 -7.559 1.00 0.00 C ATOM 88 O CYS A 8 18.976 19.958 -7.940 1.00 0.00 O ATOM 89 CB CYS A 8 18.951 16.635 -7.903 1.00 0.00 C ATOM 90 SG CYS A 8 20.346 16.984 -9.013 1.00 0.00 S ATOM 0 H CYS A 8 17.385 16.243 -6.072 1.00 0.00 H new ATOM 0 HA CYS A 8 19.494 18.129 -6.398 1.00 0.00 H new ATOM 0 HB2 CYS A 8 19.176 15.731 -7.338 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.071 16.422 -8.509 1.00 0.00 H new ATOM 95 N HIS A 9 16.870 19.352 -7.546 1.00 0.00 N ATOM 96 CA HIS A 9 16.223 20.669 -7.713 1.00 0.00 C ATOM 97 C HIS A 9 16.683 21.767 -6.697 1.00 0.00 C ATOM 98 O HIS A 9 16.869 22.928 -7.055 1.00 0.00 O ATOM 99 CB HIS A 9 14.712 20.290 -7.654 1.00 0.00 C ATOM 100 CG HIS A 9 13.514 21.175 -7.315 1.00 0.00 C ATOM 101 ND1 HIS A 9 12.258 20.879 -7.804 1.00 0.00 N ATOM 102 CD2 HIS A 9 13.498 22.443 -6.747 1.00 0.00 C ATOM 103 CE1 HIS A 9 11.586 22.045 -7.538 1.00 0.00 C ATOM 104 NE2 HIS A 9 12.240 23.026 -6.847 1.00 0.00 N ATOM 0 H HIS A 9 16.191 18.603 -7.413 1.00 0.00 H new ATOM 0 HA HIS A 9 16.498 21.171 -8.640 1.00 0.00 H new ATOM 0 HB2 HIS A 9 14.488 19.881 -8.639 1.00 0.00 H new ATOM 0 HB3 HIS A 9 14.658 19.463 -6.946 1.00 0.00 H new ATOM 0 HD2 HIS A 9 14.353 22.915 -6.287 1.00 0.00 H new ATOM 0 HE1 HIS A 9 10.567 22.184 -7.866 1.00 0.00 H new ATOM 0 HE2 HIS A 9 11.903 23.925 -6.504 1.00 0.00 H new ATOM 113 N LEU A 10 16.765 21.369 -5.432 1.00 0.00 N ATOM 114 CA LEU A 10 16.835 22.294 -4.251 1.00 0.00 C ATOM 115 C LEU A 10 18.247 22.752 -3.769 1.00 0.00 C ATOM 116 O LEU A 10 18.412 23.870 -3.285 1.00 0.00 O ATOM 117 CB LEU A 10 15.971 21.736 -3.086 1.00 0.00 C ATOM 118 CG LEU A 10 14.437 21.708 -3.312 1.00 0.00 C ATOM 119 CD1 LEU A 10 13.751 20.917 -2.192 1.00 0.00 C ATOM 120 CD2 LEU A 10 13.800 23.108 -3.378 1.00 0.00 C ATOM 0 H LEU A 10 16.787 20.384 -5.169 1.00 0.00 H new ATOM 0 HA LEU A 10 16.420 23.230 -4.625 1.00 0.00 H new ATOM 0 HB2 LEU A 10 16.303 20.720 -2.872 1.00 0.00 H new ATOM 0 HB3 LEU A 10 16.174 22.332 -2.196 1.00 0.00 H new ATOM 0 HG LEU A 10 14.288 21.230 -4.280 1.00 0.00 H new ATOM 0 HD11 LEU A 10 12.674 20.905 -2.362 1.00 0.00 H new ATOM 0 HD12 LEU A 10 14.129 19.895 -2.184 1.00 0.00 H new ATOM 0 HD13 LEU A 10 13.961 21.389 -1.232 1.00 0.00 H new ATOM 0 HD21 LEU A 10 12.726 23.012 -3.538 1.00 0.00 H new ATOM 0 HD22 LEU A 10 13.982 23.635 -2.441 1.00 0.00 H new ATOM 0 HD23 LEU A 10 14.241 23.670 -4.202 1.00 0.00 H new ATOM 132 N GLU A 11 19.293 21.969 -4.048 1.00 0.00 N ATOM 133 CA GLU A 11 20.569 22.428 -4.615 1.00 0.00 C ATOM 134 C GLU A 11 20.706 23.839 -5.257 1.00 0.00 C ATOM 135 O GLU A 11 21.649 24.588 -5.018 1.00 0.00 O ATOM 136 CB GLU A 11 20.851 21.278 -5.640 1.00 0.00 C ATOM 137 CG GLU A 11 22.210 20.622 -5.488 1.00 0.00 C ATOM 138 CD GLU A 11 23.381 21.455 -6.010 1.00 0.00 C ATOM 139 OE1 GLU A 11 23.430 21.855 -7.172 1.00 0.00 O ATOM 140 OE2 GLU A 11 24.329 21.697 -5.065 1.00 0.00 O ATOM 0 H GLU A 11 19.276 20.963 -3.880 1.00 0.00 H new ATOM 0 HA GLU A 11 21.281 22.594 -3.807 1.00 0.00 H new ATOM 0 HB2 GLU A 11 20.079 20.516 -5.533 1.00 0.00 H new ATOM 0 HB3 GLU A 11 20.766 21.679 -6.650 1.00 0.00 H new ATOM 0 HG2 GLU A 11 22.378 20.404 -4.433 1.00 0.00 H new ATOM 0 HG3 GLU A 11 22.198 19.667 -6.013 1.00 0.00 H new ATOM 148 N HIS A 12 19.750 24.127 -6.144 1.00 0.00 N ATOM 149 CA HIS A 12 19.674 25.376 -6.921 1.00 0.00 C ATOM 150 C HIS A 12 18.211 25.828 -7.155 1.00 0.00 C ATOM 151 O HIS A 12 17.701 25.791 -8.267 1.00 0.00 O ATOM 152 CB HIS A 12 20.679 25.261 -8.090 1.00 0.00 C ATOM 153 CG HIS A 12 20.646 24.114 -9.096 1.00 0.00 C ATOM 154 ND1 HIS A 12 21.761 23.324 -9.317 1.00 0.00 N ATOM 155 CD2 HIS A 12 19.490 23.369 -9.294 1.00 0.00 C ATOM 156 CE1 HIS A 12 21.175 22.107 -9.507 1.00 0.00 C ATOM 157 NE2 HIS A 12 19.807 22.049 -9.598 1.00 0.00 N ATOM 0 H HIS A 12 18.986 23.484 -6.350 1.00 0.00 H new ATOM 0 HA HIS A 12 20.015 26.263 -6.387 1.00 0.00 H new ATOM 0 HB2 HIS A 12 20.592 26.182 -8.666 1.00 0.00 H new ATOM 0 HB3 HIS A 12 21.674 25.256 -7.645 1.00 0.00 H new ATOM 0 HD2 HIS A 12 18.486 23.760 -9.222 1.00 0.00 H new ATOM 0 HE1 HIS A 12 21.773 21.211 -9.584 1.00 0.00 H new ATOM 0 HE2 HIS A 12 19.197 21.263 -9.824 1.00 0.00 H new ATOM 166 N SER A 13 17.523 26.185 -6.068 1.00 0.00 N ATOM 167 CA SER A 13 16.046 26.357 -6.045 1.00 0.00 C ATOM 168 C SER A 13 15.403 27.496 -6.865 1.00 0.00 C ATOM 169 O SER A 13 14.404 27.297 -7.553 1.00 0.00 O ATOM 170 CB SER A 13 15.549 26.451 -4.576 1.00 0.00 C ATOM 171 OG SER A 13 16.041 25.406 -3.743 1.00 0.00 O ATOM 0 H SER A 13 17.966 26.367 -5.167 1.00 0.00 H new ATOM 0 HA SER A 13 15.709 25.462 -6.568 1.00 0.00 H new ATOM 0 HB2 SER A 13 15.852 27.411 -4.159 1.00 0.00 H new ATOM 0 HB3 SER A 13 14.459 26.430 -4.567 1.00 0.00 H new ATOM 0 HG SER A 13 17.009 25.318 -3.866 1.00 0.00 H new ATOM 177 N ASN A 14 16.087 28.628 -6.837 1.00 0.00 N ATOM 178 CA ASN A 14 15.978 29.687 -7.890 1.00 0.00 C ATOM 179 C ASN A 14 16.141 29.192 -9.368 1.00 0.00 C ATOM 180 O ASN A 14 15.446 29.652 -10.272 1.00 0.00 O ATOM 181 CB ASN A 14 17.003 30.825 -7.614 1.00 0.00 C ATOM 182 CG ASN A 14 16.955 31.519 -6.250 1.00 0.00 C ATOM 183 OD1 ASN A 14 15.923 31.659 -5.609 1.00 0.00 O ATOM 184 ND2 ASN A 14 18.080 31.976 -5.766 1.00 0.00 N ATOM 0 H ASN A 14 16.742 28.862 -6.091 1.00 0.00 H new ATOM 0 HA ASN A 14 14.952 30.046 -7.813 1.00 0.00 H new ATOM 0 HB2 ASN A 14 18.003 30.412 -7.744 1.00 0.00 H new ATOM 0 HB3 ASN A 14 16.871 31.587 -8.382 1.00 0.00 H new ATOM 0 HD21 ASN A 14 18.092 32.445 -4.860 1.00 0.00 H new ATOM 0 HD22 ASN A 14 18.945 31.863 -6.294 1.00 0.00 H new ATOM 191 N LEU A 15 17.056 28.237 -9.587 1.00 0.00 N ATOM 192 CA LEU A 15 17.346 27.646 -10.917 1.00 0.00 C ATOM 193 C LEU A 15 16.491 26.380 -11.307 1.00 0.00 C ATOM 194 O LEU A 15 16.506 25.951 -12.460 1.00 0.00 O ATOM 195 CB LEU A 15 18.891 27.447 -10.955 1.00 0.00 C ATOM 196 CG LEU A 15 19.728 28.743 -10.689 1.00 0.00 C ATOM 197 CD1 LEU A 15 20.301 28.891 -9.265 1.00 0.00 C ATOM 198 CD2 LEU A 15 20.862 28.896 -11.699 1.00 0.00 C ATOM 0 H LEU A 15 17.628 27.843 -8.840 1.00 0.00 H new ATOM 0 HA LEU A 15 17.024 28.322 -11.709 1.00 0.00 H new ATOM 0 HB2 LEU A 15 19.165 26.696 -10.213 1.00 0.00 H new ATOM 0 HB3 LEU A 15 19.168 27.047 -11.930 1.00 0.00 H new ATOM 0 HG LEU A 15 18.995 29.541 -10.805 1.00 0.00 H new ATOM 0 HD11 LEU A 15 20.862 29.823 -9.194 1.00 0.00 H new ATOM 0 HD12 LEU A 15 19.484 28.903 -8.543 1.00 0.00 H new ATOM 0 HD13 LEU A 15 20.963 28.052 -9.050 1.00 0.00 H new ATOM 0 HD21 LEU A 15 21.421 29.806 -11.483 1.00 0.00 H new ATOM 0 HD22 LEU A 15 21.528 28.036 -11.631 1.00 0.00 H new ATOM 0 HD23 LEU A 15 20.447 28.955 -12.705 1.00 0.00 H new ATOM 210 N CYS A 16 15.705 25.803 -10.377 1.00 0.00 N ATOM 211 CA CYS A 16 14.406 25.168 -10.709 1.00 0.00 C ATOM 212 C CYS A 16 13.208 26.159 -10.909 1.00 0.00 C ATOM 213 O CYS A 16 12.504 26.115 -11.910 1.00 0.00 O ATOM 214 CB CYS A 16 14.116 24.099 -9.660 1.00 0.00 C ATOM 215 SG CYS A 16 13.079 22.775 -10.326 1.00 0.00 S ATOM 0 H CYS A 16 15.944 25.762 -9.386 1.00 0.00 H new ATOM 0 HA CYS A 16 14.505 24.715 -11.696 1.00 0.00 H new ATOM 0 HB2 CYS A 16 15.055 23.679 -9.298 1.00 0.00 H new ATOM 0 HB3 CYS A 16 13.619 24.555 -8.803 1.00 0.00 H new HETATM 220 N NH2 A 17H 12.890 27.026 -9.963 1.00 0.00 N TER 223 NH2 A 17H