USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 103 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 9 HIS : no HD1:sc= -2.68 K(o=-2.6,f=-4.5) USER MOD Set 1.2: A 13 SER OG : rot -51:sc= 0.109 USER MOD Set 2.1: A 1 GLY N :NH3+ 178:sc= 0.486 (180deg=0) USER MOD Set 2.2: A 4 SER OG : rot -150:sc= 0.428 USER MOD Single : A 5 ASN : amide:sc= -0.998 X(o=-1,f=-1.3) USER MOD Single : A 12 HIS : no HD1:sc= -5.71! C(o=-5.7!,f=-10!) USER MOD Single : A 14 ASN : amide:sc= -0.0577 K(o=-0.058,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.642 5.950 1.123 1.00 0.00 N ATOM 2 CA GLY A 1 -5.227 5.888 0.688 1.00 0.00 C ATOM 3 C GLY A 1 -4.612 4.579 1.043 1.00 0.00 C ATOM 4 O GLY A 1 -5.042 3.900 1.953 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.035 6.885 0.893 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.189 5.214 0.632 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.697 5.794 2.150 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.168 6.040 -0.390 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.664 6.696 1.155 1.00 0.00 H new ATOM 10 N CYS A 2 -3.589 4.255 0.299 1.00 0.00 N ATOM 11 CA CYS A 2 -2.825 2.985 0.479 1.00 0.00 C ATOM 12 C CYS A 2 -2.333 2.762 1.906 1.00 0.00 C ATOM 13 O CYS A 2 -2.275 1.665 2.424 1.00 0.00 O ATOM 14 CB CYS A 2 -1.635 3.012 -0.445 1.00 0.00 C ATOM 15 SG CYS A 2 -0.808 1.431 -0.746 1.00 0.00 S ATOM 0 H CYS A 2 -3.238 4.843 -0.457 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.506 2.165 0.250 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.958 3.416 -1.405 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.902 3.708 -0.037 1.00 0.00 H new ATOM 20 N CYS A 3 -1.973 3.856 2.499 1.00 0.00 N ATOM 21 CA CYS A 3 -1.473 3.812 3.886 1.00 0.00 C ATOM 22 C CYS A 3 -2.583 3.623 4.901 1.00 0.00 C ATOM 23 O CYS A 3 -2.366 3.047 5.949 1.00 0.00 O ATOM 24 CB CYS A 3 -0.698 5.127 4.170 1.00 0.00 C ATOM 25 SG CYS A 3 -0.967 6.072 5.697 1.00 0.00 S ATOM 0 H CYS A 3 -2.005 4.784 2.078 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.816 2.948 3.987 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.364 4.885 4.130 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.903 5.802 3.339 1.00 0.00 H new ATOM 30 N SER A 4 -3.754 4.080 4.552 1.00 0.00 N ATOM 31 CA SER A 4 -4.902 3.972 5.463 1.00 0.00 C ATOM 32 C SER A 4 -5.736 2.753 5.082 1.00 0.00 C ATOM 33 O SER A 4 -6.740 2.437 5.691 1.00 0.00 O ATOM 34 CB SER A 4 -5.720 5.269 5.360 1.00 0.00 C ATOM 35 OG SER A 4 -5.876 5.516 3.971 1.00 0.00 O ATOM 0 H SER A 4 -3.956 4.529 3.658 1.00 0.00 H new ATOM 0 HA SER A 4 -4.574 3.842 6.494 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.688 5.161 5.850 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.206 6.096 5.849 1.00 0.00 H new ATOM 0 HG SER A 4 -5.941 6.481 3.816 1.00 0.00 H new ATOM 41 N ASN A 5 -5.249 2.119 4.053 1.00 0.00 N ATOM 42 CA ASN A 5 -5.873 0.895 3.491 1.00 0.00 C ATOM 43 C ASN A 5 -5.431 -0.247 4.395 1.00 0.00 C ATOM 44 O ASN A 5 -4.607 -0.042 5.255 1.00 0.00 O ATOM 45 CB ASN A 5 -5.350 0.735 2.087 1.00 0.00 C ATOM 46 CG ASN A 5 -6.212 1.401 1.019 1.00 0.00 C ATOM 47 OD1 ASN A 5 -7.047 2.248 1.269 1.00 0.00 O ATOM 48 ND2 ASN A 5 -6.014 1.015 -0.210 1.00 0.00 N ATOM 0 H ASN A 5 -4.407 2.415 3.560 1.00 0.00 H new ATOM 0 HA ASN A 5 -6.962 0.928 3.449 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -4.343 1.150 2.037 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -5.268 -0.328 1.861 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -6.561 1.424 -0.967 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -5.312 0.304 -0.414 1.00 0.00 H new ATOM 55 N PRO A 6 -5.994 -1.409 4.227 1.00 0.00 N ATOM 56 CA PRO A 6 -5.579 -2.591 4.979 1.00 0.00 C ATOM 57 C PRO A 6 -4.451 -3.328 4.315 1.00 0.00 C ATOM 58 O PRO A 6 -3.370 -3.446 4.851 1.00 0.00 O ATOM 59 CB PRO A 6 -6.770 -3.445 5.101 1.00 0.00 C ATOM 60 CG PRO A 6 -7.608 -3.040 3.923 1.00 0.00 C ATOM 61 CD PRO A 6 -7.109 -1.705 3.338 1.00 0.00 C ATOM 0 HA PRO A 6 -5.195 -2.298 5.956 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.511 -4.503 5.066 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.292 -3.276 6.043 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.570 -3.816 3.158 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.650 -2.943 4.227 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.793 -1.803 2.299 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.875 -0.931 3.366 1.00 0.00 H new ATOM 69 N VAL A 7 -4.792 -3.783 3.144 1.00 0.00 N ATOM 70 CA VAL A 7 -3.852 -4.554 2.300 1.00 0.00 C ATOM 71 C VAL A 7 -2.711 -3.719 1.797 1.00 0.00 C ATOM 72 O VAL A 7 -1.570 -4.132 1.790 1.00 0.00 O ATOM 73 CB VAL A 7 -4.594 -5.129 1.093 1.00 0.00 C ATOM 74 CG1 VAL A 7 -3.653 -6.004 0.228 1.00 0.00 C ATOM 75 CG2 VAL A 7 -5.715 -5.968 1.631 1.00 0.00 C ATOM 0 H VAL A 7 -5.713 -3.646 2.728 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.445 -5.347 2.927 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.966 -4.324 0.459 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.206 -6.401 -0.624 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.820 -5.399 -0.130 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.270 -6.829 0.828 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.275 -6.401 0.802 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.307 -6.767 2.250 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.379 -5.346 2.232 1.00 0.00 H new ATOM 85 N CYS A 8 -3.097 -2.549 1.393 1.00 0.00 N ATOM 86 CA CYS A 8 -2.111 -1.593 0.857 1.00 0.00 C ATOM 87 C CYS A 8 -1.264 -1.077 2.014 1.00 0.00 C ATOM 88 O CYS A 8 -0.177 -0.582 1.793 1.00 0.00 O ATOM 89 CB CYS A 8 -2.911 -0.522 0.181 1.00 0.00 C ATOM 90 SG CYS A 8 -2.278 0.190 -1.359 1.00 0.00 S ATOM 0 H CYS A 8 -4.060 -2.215 1.413 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.417 -2.027 0.137 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.901 -0.928 -0.025 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.042 0.293 0.893 1.00 0.00 H new ATOM 95 N HIS A 9 -1.787 -1.204 3.212 1.00 0.00 N ATOM 96 CA HIS A 9 -1.013 -0.730 4.403 1.00 0.00 C ATOM 97 C HIS A 9 -0.164 -1.895 4.900 1.00 0.00 C ATOM 98 O HIS A 9 0.862 -1.709 5.518 1.00 0.00 O ATOM 99 CB HIS A 9 -1.984 -0.320 5.446 1.00 0.00 C ATOM 100 CG HIS A 9 -1.338 -0.013 6.804 1.00 0.00 C ATOM 101 ND1 HIS A 9 -0.113 0.351 7.001 1.00 0.00 N ATOM 102 CD2 HIS A 9 -1.886 -0.059 8.075 1.00 0.00 C ATOM 103 CE1 HIS A 9 0.093 0.519 8.268 1.00 0.00 C ATOM 104 NE2 HIS A 9 -0.982 0.276 8.974 1.00 0.00 N ATOM 0 H HIS A 9 -2.701 -1.609 3.414 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.368 0.114 4.158 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -2.522 0.563 5.102 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -2.721 -1.112 5.575 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -2.907 -0.330 8.298 1.00 0.00 H new ATOM 0 HE1 HIS A 9 1.039 0.823 8.692 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.094 0.333 9.986 1.00 0.00 H new ATOM 112 N LEU A 10 -0.642 -3.071 4.601 1.00 0.00 N ATOM 113 CA LEU A 10 0.022 -4.326 4.986 1.00 0.00 C ATOM 114 C LEU A 10 1.328 -4.285 4.214 1.00 0.00 C ATOM 115 O LEU A 10 2.405 -4.422 4.760 1.00 0.00 O ATOM 116 CB LEU A 10 -0.908 -5.431 4.550 1.00 0.00 C ATOM 117 CG LEU A 10 -0.977 -6.541 5.587 1.00 0.00 C ATOM 118 CD1 LEU A 10 0.427 -7.131 5.835 1.00 0.00 C ATOM 119 CD2 LEU A 10 -1.611 -6.002 6.898 1.00 0.00 C ATOM 0 H LEU A 10 -1.508 -3.207 4.080 1.00 0.00 H new ATOM 0 HA LEU A 10 0.229 -4.474 6.046 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.905 -5.024 4.384 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.568 -5.841 3.599 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.610 -7.345 5.213 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.362 -7.924 6.580 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.820 -7.539 4.904 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.092 -6.347 6.197 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.657 -6.803 7.636 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.003 -5.185 7.287 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.618 -5.639 6.693 1.00 0.00 H new ATOM 131 N GLU A 11 1.140 -4.088 2.936 1.00 0.00 N ATOM 132 CA GLU A 11 2.271 -4.002 2.000 1.00 0.00 C ATOM 133 C GLU A 11 3.104 -2.744 2.326 1.00 0.00 C ATOM 134 O GLU A 11 4.313 -2.812 2.432 1.00 0.00 O ATOM 135 CB GLU A 11 1.703 -3.934 0.581 1.00 0.00 C ATOM 136 CG GLU A 11 0.974 -5.247 0.236 1.00 0.00 C ATOM 137 CD GLU A 11 0.169 -5.041 -1.059 1.00 0.00 C ATOM 138 OE1 GLU A 11 -0.861 -4.392 -0.964 1.00 0.00 O ATOM 139 OE2 GLU A 11 0.628 -5.542 -2.073 1.00 0.00 O ATOM 0 H GLU A 11 0.223 -3.982 2.503 1.00 0.00 H new ATOM 0 HA GLU A 11 2.923 -4.871 2.087 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.014 -3.094 0.497 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.508 -3.758 -0.133 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.693 -6.056 0.109 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.310 -5.536 1.051 1.00 0.00 H new ATOM 146 N HIS A 12 2.412 -1.636 2.475 1.00 0.00 N ATOM 147 CA HIS A 12 3.051 -0.329 2.788 1.00 0.00 C ATOM 148 C HIS A 12 2.814 0.131 4.239 1.00 0.00 C ATOM 149 O HIS A 12 2.170 1.123 4.521 1.00 0.00 O ATOM 150 CB HIS A 12 2.505 0.709 1.785 1.00 0.00 C ATOM 151 CG HIS A 12 2.309 0.241 0.333 1.00 0.00 C ATOM 152 ND1 HIS A 12 2.256 -0.974 -0.095 1.00 0.00 N ATOM 153 CD2 HIS A 12 2.148 1.000 -0.815 1.00 0.00 C ATOM 154 CE1 HIS A 12 2.082 -0.991 -1.376 1.00 0.00 C ATOM 155 NE2 HIS A 12 2.008 0.219 -1.868 1.00 0.00 N ATOM 0 H HIS A 12 1.397 -1.591 2.388 1.00 0.00 H new ATOM 0 HA HIS A 12 4.132 -0.436 2.694 1.00 0.00 H new ATOM 0 HB2 HIS A 12 1.546 1.068 2.158 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.183 1.562 1.777 1.00 0.00 H new ATOM 0 HD2 HIS A 12 2.139 2.080 -0.843 1.00 0.00 H new ATOM 0 HE1 HIS A 12 2.007 -1.892 -1.967 1.00 0.00 H new ATOM 0 HE2 HIS A 12 1.873 0.494 -2.841 1.00 0.00 H new ATOM 163 N SER A 13 3.368 -0.656 5.125 1.00 0.00 N ATOM 164 CA SER A 13 3.294 -0.427 6.592 1.00 0.00 C ATOM 165 C SER A 13 4.542 0.389 6.958 1.00 0.00 C ATOM 166 O SER A 13 4.940 0.484 8.102 1.00 0.00 O ATOM 167 CB SER A 13 3.298 -1.783 7.316 1.00 0.00 C ATOM 168 OG SER A 13 2.800 -1.479 8.611 1.00 0.00 O ATOM 0 H SER A 13 3.896 -1.491 4.871 1.00 0.00 H new ATOM 0 HA SER A 13 2.387 0.102 6.883 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.667 -2.510 6.806 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.301 -2.208 7.363 1.00 0.00 H new ATOM 0 HG SER A 13 3.303 -0.726 8.986 1.00 0.00 H new ATOM 174 N ASN A 14 5.106 0.948 5.925 1.00 0.00 N ATOM 175 CA ASN A 14 6.332 1.766 5.993 1.00 0.00 C ATOM 176 C ASN A 14 5.858 3.188 6.164 1.00 0.00 C ATOM 177 O ASN A 14 6.063 3.847 7.163 1.00 0.00 O ATOM 178 CB ASN A 14 7.048 1.441 4.680 1.00 0.00 C ATOM 179 CG ASN A 14 8.133 2.477 4.368 1.00 0.00 C ATOM 180 OD1 ASN A 14 7.901 3.444 3.669 1.00 0.00 O ATOM 181 ND2 ASN A 14 9.326 2.314 4.869 1.00 0.00 N ATOM 0 H ASN A 14 4.734 0.859 4.979 1.00 0.00 H new ATOM 0 HA ASN A 14 7.031 1.585 6.809 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.496 0.449 4.743 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.324 1.412 3.866 1.00 0.00 H new ATOM 0 HD21 ASN A 14 10.059 2.996 4.674 1.00 0.00 H new ATOM 0 HD22 ASN A 14 9.526 1.504 5.456 1.00 0.00 H new ATOM 188 N LEU A 15 5.220 3.564 5.092 1.00 0.00 N ATOM 189 CA LEU A 15 4.619 4.901 4.931 1.00 0.00 C ATOM 190 C LEU A 15 3.708 5.171 6.116 1.00 0.00 C ATOM 191 O LEU A 15 3.827 6.175 6.793 1.00 0.00 O ATOM 192 CB LEU A 15 3.785 4.966 3.631 1.00 0.00 C ATOM 193 CG LEU A 15 3.518 3.645 2.954 1.00 0.00 C ATOM 194 CD1 LEU A 15 2.196 3.763 2.128 1.00 0.00 C ATOM 195 CD2 LEU A 15 4.737 3.254 2.048 1.00 0.00 C ATOM 0 H LEU A 15 5.089 2.958 4.282 1.00 0.00 H new ATOM 0 HA LEU A 15 5.413 5.646 4.878 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.828 5.436 3.859 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.299 5.617 2.924 1.00 0.00 H new ATOM 0 HG LEU A 15 3.396 2.854 3.694 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.991 2.814 1.633 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.371 4.010 2.796 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.304 4.547 1.379 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.538 2.299 1.562 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.888 4.022 1.290 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.634 3.169 2.662 1.00 0.00 H new ATOM 207 N CYS A 16 2.820 4.231 6.310 1.00 0.00 N ATOM 208 CA CYS A 16 1.845 4.306 7.402 1.00 0.00 C ATOM 209 C CYS A 16 2.315 3.503 8.615 1.00 0.00 C ATOM 210 O CYS A 16 2.047 3.834 9.753 1.00 0.00 O ATOM 211 CB CYS A 16 0.549 3.783 6.847 1.00 0.00 C ATOM 212 SG CYS A 16 -0.931 4.748 7.223 1.00 0.00 S ATOM 0 H CYS A 16 2.740 3.395 5.731 1.00 0.00 H new ATOM 0 HA CYS A 16 1.722 5.329 7.757 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.645 3.712 5.764 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.401 2.770 7.221 1.00 0.00 H new HETATM 217 N NH2 A 17 3.027 2.434 8.399 1.00 0.00 N TER 220 NH2 A 17