USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=4 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= -2.72 K(o=-2.6,f=-4.5) USER MOD Set 1.2: A 13 SER OG : rot -51:sc= 0.0988 USER MOD Set 2.1: A 1 GLY N :NH3+ -177:sc= 0.446 (180deg=0) USER MOD Set 2.2: A 4 SER OG : rot -160:sc= 0.448 USER MOD Single : A 5 ASN : amide:sc= -1.03 X(o=-1,f=-1.3) USER MOD Single : A 12 HIS : no HD1:sc= -5.45! C(o=-5.4!,f=-10!) USER MOD Single : A 14 ASN :FLIP amide:sc= 0 F(o=-2.4!,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.641 5.920 1.175 1.00 0.00 N ATOM 2 CA GLY A 1 -5.238 5.864 0.703 1.00 0.00 C ATOM 3 C GLY A 1 -4.609 4.560 1.050 1.00 0.00 C ATOM 4 O GLY A 1 -5.031 3.878 1.962 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.072 6.818 0.876 1.00 0.00 H new ATOM 0 H2 GLY A 1 -7.176 5.127 0.768 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.661 5.855 2.213 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.208 6.010 -0.377 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.667 6.678 1.151 1.00 0.00 H new ATOM 10 N CYS A 2 -3.588 4.241 0.300 1.00 0.00 N ATOM 11 CA CYS A 2 -2.819 2.974 0.479 1.00 0.00 C ATOM 12 C CYS A 2 -2.330 2.757 1.909 1.00 0.00 C ATOM 13 O CYS A 2 -2.283 1.662 2.436 1.00 0.00 O ATOM 14 CB CYS A 2 -1.628 3.003 -0.443 1.00 0.00 C ATOM 15 SG CYS A 2 -0.796 1.425 -0.738 1.00 0.00 S ATOM 0 H CYS A 2 -3.243 4.830 -0.458 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.495 2.151 0.247 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.951 3.403 -1.404 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.898 3.702 -0.035 1.00 0.00 H new ATOM 20 N CYS A 3 -1.959 3.851 2.496 1.00 0.00 N ATOM 21 CA CYS A 3 -1.463 3.811 3.884 1.00 0.00 C ATOM 22 C CYS A 3 -2.575 3.624 4.898 1.00 0.00 C ATOM 23 O CYS A 3 -2.356 3.055 5.949 1.00 0.00 O ATOM 24 CB CYS A 3 -0.689 5.128 4.166 1.00 0.00 C ATOM 25 SG CYS A 3 -0.960 6.078 5.688 1.00 0.00 S ATOM 0 H CYS A 3 -1.979 4.777 2.068 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.806 2.947 3.989 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.373 4.886 4.128 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.892 5.800 3.332 1.00 0.00 H new ATOM 30 N SER A 4 -3.746 4.075 4.546 1.00 0.00 N ATOM 31 CA SER A 4 -4.897 3.966 5.459 1.00 0.00 C ATOM 32 C SER A 4 -5.731 2.751 5.074 1.00 0.00 C ATOM 33 O SER A 4 -6.738 2.435 5.680 1.00 0.00 O ATOM 34 CB SER A 4 -5.733 5.264 5.369 1.00 0.00 C ATOM 35 OG SER A 4 -5.716 5.646 4.001 1.00 0.00 O ATOM 0 H SER A 4 -3.949 4.519 3.650 1.00 0.00 H new ATOM 0 HA SER A 4 -4.558 3.838 6.487 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.753 5.096 5.715 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.308 6.046 5.998 1.00 0.00 H new ATOM 0 HG SER A 4 -5.944 6.596 3.924 1.00 0.00 H new ATOM 41 N ASN A 5 -5.243 2.114 4.047 1.00 0.00 N ATOM 42 CA ASN A 5 -5.871 0.891 3.482 1.00 0.00 C ATOM 43 C ASN A 5 -5.436 -0.251 4.387 1.00 0.00 C ATOM 44 O ASN A 5 -4.612 -0.051 5.249 1.00 0.00 O ATOM 45 CB ASN A 5 -5.348 0.729 2.080 1.00 0.00 C ATOM 46 CG ASN A 5 -6.205 1.396 1.009 1.00 0.00 C ATOM 47 OD1 ASN A 5 -7.041 2.242 1.257 1.00 0.00 O ATOM 48 ND2 ASN A 5 -6.000 1.012 -0.220 1.00 0.00 N ATOM 0 H ASN A 5 -4.398 2.406 3.557 1.00 0.00 H new ATOM 0 HA ASN A 5 -6.959 0.928 3.437 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -4.340 1.141 2.031 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -5.269 -0.335 1.855 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -6.543 1.422 -0.980 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -5.297 0.301 -0.422 1.00 0.00 H new ATOM 55 N PRO A 6 -6.000 -1.412 4.217 1.00 0.00 N ATOM 56 CA PRO A 6 -5.591 -2.595 4.969 1.00 0.00 C ATOM 57 C PRO A 6 -4.460 -3.331 4.308 1.00 0.00 C ATOM 58 O PRO A 6 -3.383 -3.447 4.851 1.00 0.00 O ATOM 59 CB PRO A 6 -6.782 -3.449 5.086 1.00 0.00 C ATOM 60 CG PRO A 6 -7.617 -3.040 3.906 1.00 0.00 C ATOM 61 CD PRO A 6 -7.115 -1.705 3.325 1.00 0.00 C ATOM 0 HA PRO A 6 -5.213 -2.303 5.949 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.524 -4.507 5.049 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.306 -3.282 6.027 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.578 -3.814 3.140 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.660 -2.943 4.208 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.798 -1.801 2.287 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.880 -0.929 3.354 1.00 0.00 H new ATOM 69 N VAL A 7 -4.797 -3.789 3.137 1.00 0.00 N ATOM 70 CA VAL A 7 -3.858 -4.559 2.292 1.00 0.00 C ATOM 71 C VAL A 7 -2.712 -3.729 1.792 1.00 0.00 C ATOM 72 O VAL A 7 -1.573 -4.144 1.780 1.00 0.00 O ATOM 73 CB VAL A 7 -4.598 -5.130 1.084 1.00 0.00 C ATOM 74 CG1 VAL A 7 -3.657 -6.005 0.219 1.00 0.00 C ATOM 75 CG2 VAL A 7 -5.718 -5.971 1.619 1.00 0.00 C ATOM 0 H VAL A 7 -5.718 -3.654 2.721 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.454 -5.353 2.920 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.968 -4.323 0.452 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.209 -6.399 -0.634 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.823 -5.400 -0.136 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.276 -6.832 0.818 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.278 -6.402 0.789 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.309 -6.771 2.236 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.382 -5.352 2.222 1.00 0.00 H new ATOM 85 N CYS A 8 -3.093 -2.556 1.393 1.00 0.00 N ATOM 86 CA CYS A 8 -2.106 -1.599 0.861 1.00 0.00 C ATOM 87 C CYS A 8 -1.262 -1.078 2.017 1.00 0.00 C ATOM 88 O CYS A 8 -0.177 -0.578 1.795 1.00 0.00 O ATOM 89 CB CYS A 8 -2.901 -0.529 0.184 1.00 0.00 C ATOM 90 SG CYS A 8 -2.262 0.181 -1.356 1.00 0.00 S ATOM 0 H CYS A 8 -4.056 -2.219 1.414 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.411 -2.038 0.145 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.892 -0.934 -0.024 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.032 0.286 0.895 1.00 0.00 H new ATOM 95 N HIS A 9 -1.783 -1.205 3.216 1.00 0.00 N ATOM 96 CA HIS A 9 -1.015 -0.724 4.408 1.00 0.00 C ATOM 97 C HIS A 9 -0.173 -1.888 4.904 1.00 0.00 C ATOM 98 O HIS A 9 0.846 -1.711 5.537 1.00 0.00 O ATOM 99 CB HIS A 9 -1.988 -0.315 5.446 1.00 0.00 C ATOM 100 CG HIS A 9 -1.345 -0.002 6.805 1.00 0.00 C ATOM 101 ND1 HIS A 9 -0.121 0.361 7.002 1.00 0.00 N ATOM 102 CD2 HIS A 9 -1.897 -0.039 8.073 1.00 0.00 C ATOM 103 CE1 HIS A 9 0.084 0.537 8.269 1.00 0.00 C ATOM 104 NE2 HIS A 9 -0.994 0.298 8.973 1.00 0.00 N ATOM 0 H HIS A 9 -2.695 -1.615 3.418 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.372 0.122 4.166 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -2.528 0.565 5.098 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -2.723 -1.109 5.576 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -2.920 -0.305 8.294 1.00 0.00 H new ATOM 0 HE1 HIS A 9 1.029 0.843 8.693 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.109 0.359 9.985 1.00 0.00 H new ATOM 112 N LEU A 10 -0.655 -3.056 4.582 1.00 0.00 N ATOM 113 CA LEU A 10 -0.005 -4.317 4.960 1.00 0.00 C ATOM 114 C LEU A 10 1.313 -4.273 4.208 1.00 0.00 C ATOM 115 O LEU A 10 2.384 -4.400 4.769 1.00 0.00 O ATOM 116 CB LEU A 10 -0.946 -5.399 4.495 1.00 0.00 C ATOM 117 CG LEU A 10 -1.134 -6.451 5.578 1.00 0.00 C ATOM 118 CD1 LEU A 10 -2.349 -6.057 6.452 1.00 0.00 C ATOM 119 CD2 LEU A 10 -1.377 -7.813 4.911 1.00 0.00 C ATOM 0 H LEU A 10 -1.514 -3.179 4.047 1.00 0.00 H new ATOM 0 HA LEU A 10 0.193 -4.487 6.018 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.910 -4.962 4.234 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.553 -5.866 3.592 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.246 -6.515 6.207 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.494 -6.804 7.232 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.168 -5.085 6.910 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.243 -6.004 5.830 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.513 -8.575 5.679 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.271 -7.760 4.290 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.519 -8.072 4.290 1.00 0.00 H new ATOM 131 N GLU A 11 1.137 -4.085 2.928 1.00 0.00 N ATOM 132 CA GLU A 11 2.274 -3.997 1.999 1.00 0.00 C ATOM 133 C GLU A 11 3.101 -2.733 2.320 1.00 0.00 C ATOM 134 O GLU A 11 4.312 -2.794 2.408 1.00 0.00 O ATOM 135 CB GLU A 11 1.710 -3.943 0.577 1.00 0.00 C ATOM 136 CG GLU A 11 0.993 -5.264 0.240 1.00 0.00 C ATOM 137 CD GLU A 11 0.186 -5.074 -1.058 1.00 0.00 C ATOM 138 OE1 GLU A 11 -0.834 -4.409 -0.972 1.00 0.00 O ATOM 139 OE2 GLU A 11 0.633 -5.602 -2.063 1.00 0.00 O ATOM 0 H GLU A 11 0.223 -3.987 2.486 1.00 0.00 H new ATOM 0 HA GLU A 11 2.933 -4.860 2.096 1.00 0.00 H new ATOM 0 HB2 GLU A 11 1.014 -3.109 0.485 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.516 -3.766 -0.135 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.720 -6.067 0.118 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.332 -5.553 1.057 1.00 0.00 H new ATOM 146 N HIS A 12 2.407 -1.629 2.484 1.00 0.00 N ATOM 147 CA HIS A 12 3.043 -0.322 2.795 1.00 0.00 C ATOM 148 C HIS A 12 2.810 0.141 4.246 1.00 0.00 C ATOM 149 O HIS A 12 2.171 1.138 4.527 1.00 0.00 O ATOM 150 CB HIS A 12 2.496 0.720 1.795 1.00 0.00 C ATOM 151 CG HIS A 12 2.291 0.256 0.343 1.00 0.00 C ATOM 152 ND1 HIS A 12 2.173 -0.957 -0.075 1.00 0.00 N ATOM 153 CD2 HIS A 12 2.190 1.013 -0.813 1.00 0.00 C ATOM 154 CE1 HIS A 12 2.012 -0.976 -1.359 1.00 0.00 C ATOM 155 NE2 HIS A 12 2.017 0.232 -1.862 1.00 0.00 N ATOM 0 H HIS A 12 1.390 -1.588 2.411 1.00 0.00 H new ATOM 0 HA HIS A 12 4.123 -0.433 2.697 1.00 0.00 H new ATOM 0 HB2 HIS A 12 1.540 1.082 2.173 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.178 1.570 1.786 1.00 0.00 H new ATOM 0 HD2 HIS A 12 2.245 2.091 -0.850 1.00 0.00 H new ATOM 0 HE1 HIS A 12 1.889 -1.876 -1.942 1.00 0.00 H new ATOM 0 HE2 HIS A 12 1.912 0.506 -2.839 1.00 0.00 H new ATOM 163 N SER A 13 3.358 -0.647 5.133 1.00 0.00 N ATOM 164 CA SER A 13 3.284 -0.414 6.599 1.00 0.00 C ATOM 165 C SER A 13 4.537 0.394 6.963 1.00 0.00 C ATOM 166 O SER A 13 4.935 0.492 8.108 1.00 0.00 O ATOM 167 CB SER A 13 3.281 -1.769 7.328 1.00 0.00 C ATOM 168 OG SER A 13 2.779 -1.462 8.620 1.00 0.00 O ATOM 0 H SER A 13 3.881 -1.486 4.881 1.00 0.00 H new ATOM 0 HA SER A 13 2.379 0.121 6.887 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.650 -2.496 6.817 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.282 -2.197 7.380 1.00 0.00 H new ATOM 0 HG SER A 13 3.283 -0.711 8.997 1.00 0.00 H new ATOM 174 N ASN A 14 5.105 0.947 5.928 1.00 0.00 N ATOM 175 CA ASN A 14 6.336 1.757 5.998 1.00 0.00 C ATOM 176 C ASN A 14 5.872 3.182 6.163 1.00 0.00 C ATOM 177 O ASN A 14 6.085 3.846 7.158 1.00 0.00 O ATOM 178 CB ASN A 14 7.054 1.424 4.688 1.00 0.00 C ATOM 179 CG ASN A 14 8.188 2.415 4.406 1.00 0.00 C ATOM 180 OD1 ASN A 14 7.902 3.551 3.833 1.00 0.00 O flip ATOM 181 ND2 ASN A 14 9.339 2.166 4.705 1.00 0.00 N flip ATOM 0 H ASN A 14 4.734 0.858 4.982 1.00 0.00 H new ATOM 0 HA ASN A 14 7.031 1.573 6.817 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.457 0.412 4.739 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.340 1.442 3.865 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.569 1.279 5.153 1.00 0.00 H new ATOM 0 HD22 ASN A 14 10.075 2.844 4.508 1.00 0.00 H new ATOM 188 N LEU A 15 5.228 3.558 5.093 1.00 0.00 N ATOM 189 CA LEU A 15 4.635 4.897 4.933 1.00 0.00 C ATOM 190 C LEU A 15 3.722 5.172 6.117 1.00 0.00 C ATOM 191 O LEU A 15 3.847 6.174 6.794 1.00 0.00 O ATOM 192 CB LEU A 15 3.803 4.967 3.630 1.00 0.00 C ATOM 193 CG LEU A 15 3.532 3.651 2.946 1.00 0.00 C ATOM 194 CD1 LEU A 15 2.209 3.780 2.124 1.00 0.00 C ATOM 195 CD2 LEU A 15 4.745 3.262 2.033 1.00 0.00 C ATOM 0 H LEU A 15 5.087 2.950 4.286 1.00 0.00 H new ATOM 0 HA LEU A 15 5.433 5.638 4.884 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.847 5.439 3.858 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.321 5.619 2.927 1.00 0.00 H new ATOM 0 HG LEU A 15 3.411 2.856 3.682 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.999 2.835 1.623 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.386 4.026 2.795 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.318 4.569 1.380 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.541 2.310 1.543 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.895 4.034 1.278 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.644 3.171 2.642 1.00 0.00 H new ATOM 207 N CYS A 16 2.828 4.237 6.309 1.00 0.00 N ATOM 208 CA CYS A 16 1.853 4.318 7.401 1.00 0.00 C ATOM 209 C CYS A 16 2.321 3.520 8.617 1.00 0.00 C ATOM 210 O CYS A 16 2.057 3.860 9.754 1.00 0.00 O ATOM 211 CB CYS A 16 0.557 3.793 6.847 1.00 0.00 C ATOM 212 SG CYS A 16 -0.923 4.759 7.220 1.00 0.00 S ATOM 0 H CYS A 16 2.743 3.402 5.729 1.00 0.00 H new ATOM 0 HA CYS A 16 1.732 5.343 7.752 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.653 3.719 5.764 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.409 2.781 7.224 1.00 0.00 H new HETATM 217 N NH2 A 17 3.026 2.445 8.407 1.00 0.00 N TER 220 NH2 A 17