USER MOD reduce.3.24.130724 H: found=0, std=0, add=103, rem=0, adj=2 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= -2.73 K(o=-2.6,f=-4.4) USER MOD Set 1.2: A 13 SER OG : rot -51:sc= 0.104 USER MOD Single : A 1 GLY N :NH3+ 180:sc=-0.00483 (180deg=-0.00483) USER MOD Single : A 4 SER OG : rot -48:sc= 0.113 USER MOD Single : A 5 ASN : amide:sc= -0.63 X(o=-0.63,f=-0.91) USER MOD Single : A 12 HIS : no HD1:sc= -5.33! C(o=-5.3!,f=-11!) USER MOD Single : A 14 ASN : amide:sc= -2.51! K(o=-2.5!,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.043 6.337 1.898 1.00 0.00 N ATOM 2 CA GLY A 1 -5.210 5.887 0.759 1.00 0.00 C ATOM 3 C GLY A 1 -4.585 4.567 1.058 1.00 0.00 C ATOM 4 O GLY A 1 -5.002 3.873 1.964 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.471 7.258 1.673 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.794 5.640 2.075 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.449 6.429 2.747 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.823 5.811 -0.139 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.434 6.625 0.554 1.00 0.00 H new ATOM 10 N CYS A 2 -3.582 4.237 0.283 1.00 0.00 N ATOM 11 CA CYS A 2 -2.836 2.950 0.439 1.00 0.00 C ATOM 12 C CYS A 2 -2.351 2.727 1.871 1.00 0.00 C ATOM 13 O CYS A 2 -2.315 1.634 2.402 1.00 0.00 O ATOM 14 CB CYS A 2 -1.641 2.968 -0.483 1.00 0.00 C ATOM 15 SG CYS A 2 -0.803 1.388 -0.755 1.00 0.00 S ATOM 0 H CYS A 2 -3.239 4.826 -0.476 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.519 2.137 0.191 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.963 3.354 -1.450 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.914 3.675 -0.084 1.00 0.00 H new ATOM 20 N CYS A 3 -1.969 3.819 2.451 1.00 0.00 N ATOM 21 CA CYS A 3 -1.475 3.785 3.840 1.00 0.00 C ATOM 22 C CYS A 3 -2.599 3.613 4.845 1.00 0.00 C ATOM 23 O CYS A 3 -2.396 3.053 5.904 1.00 0.00 O ATOM 24 CB CYS A 3 -0.696 5.101 4.114 1.00 0.00 C ATOM 25 SG CYS A 3 -0.982 6.068 5.624 1.00 0.00 S ATOM 0 H CYS A 3 -1.979 4.742 2.017 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.820 2.922 3.958 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.365 4.853 4.091 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.886 5.765 3.271 1.00 0.00 H new ATOM 30 N SER A 4 -3.765 4.067 4.473 1.00 0.00 N ATOM 31 CA SER A 4 -4.928 3.974 5.374 1.00 0.00 C ATOM 32 C SER A 4 -5.752 2.744 5.012 1.00 0.00 C ATOM 33 O SER A 4 -6.752 2.428 5.627 1.00 0.00 O ATOM 34 CB SER A 4 -5.765 5.257 5.226 1.00 0.00 C ATOM 35 OG SER A 4 -6.561 5.289 6.403 1.00 0.00 O ATOM 0 H SER A 4 -3.954 4.502 3.570 1.00 0.00 H new ATOM 0 HA SER A 4 -4.604 3.876 6.410 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.131 6.140 5.150 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.382 5.229 4.328 1.00 0.00 H new ATOM 0 HG SER A 4 -6.977 4.412 6.540 1.00 0.00 H new ATOM 41 N ASN A 5 -5.260 2.095 3.995 1.00 0.00 N ATOM 42 CA ASN A 5 -5.878 0.859 3.452 1.00 0.00 C ATOM 43 C ASN A 5 -5.436 -0.271 4.369 1.00 0.00 C ATOM 44 O ASN A 5 -4.615 -0.054 5.230 1.00 0.00 O ATOM 45 CB ASN A 5 -5.358 0.687 2.049 1.00 0.00 C ATOM 46 CG ASN A 5 -6.231 1.337 0.980 1.00 0.00 C ATOM 47 OD1 ASN A 5 -7.020 2.231 1.220 1.00 0.00 O ATOM 48 ND2 ASN A 5 -6.101 0.887 -0.236 1.00 0.00 N ATOM 0 H ASN A 5 -4.418 2.387 3.499 1.00 0.00 H new ATOM 0 HA ASN A 5 -6.967 0.885 3.414 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -4.355 1.109 1.990 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -5.269 -0.378 1.833 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -6.662 1.285 -0.990 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -5.438 0.137 -0.434 1.00 0.00 H new ATOM 55 N PRO A 6 -5.994 -1.436 4.212 1.00 0.00 N ATOM 56 CA PRO A 6 -5.579 -2.610 4.974 1.00 0.00 C ATOM 57 C PRO A 6 -4.447 -3.350 4.319 1.00 0.00 C ATOM 58 O PRO A 6 -3.368 -3.463 4.859 1.00 0.00 O ATOM 59 CB PRO A 6 -6.768 -3.467 5.101 1.00 0.00 C ATOM 60 CG PRO A 6 -7.606 -3.071 3.918 1.00 0.00 C ATOM 61 CD PRO A 6 -7.107 -1.743 3.322 1.00 0.00 C ATOM 0 HA PRO A 6 -5.199 -2.307 5.950 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.507 -4.525 5.073 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.291 -3.293 6.041 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.568 -3.853 3.160 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.648 -2.971 4.221 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.788 -1.851 2.285 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.874 -0.969 3.340 1.00 0.00 H new ATOM 69 N VAL A 7 -4.785 -3.815 3.151 1.00 0.00 N ATOM 70 CA VAL A 7 -3.842 -4.589 2.313 1.00 0.00 C ATOM 71 C VAL A 7 -2.703 -3.757 1.807 1.00 0.00 C ATOM 72 O VAL A 7 -1.560 -4.166 1.802 1.00 0.00 O ATOM 73 CB VAL A 7 -4.582 -5.174 1.112 1.00 0.00 C ATOM 74 CG1 VAL A 7 -3.638 -6.059 0.259 1.00 0.00 C ATOM 75 CG2 VAL A 7 -5.704 -6.009 1.654 1.00 0.00 C ATOM 0 H VAL A 7 -5.706 -3.684 2.733 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.432 -5.377 2.945 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.953 -4.375 0.471 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.188 -6.464 -0.590 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.804 -5.458 -0.102 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.257 -6.878 0.869 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.262 -6.449 0.828 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.297 -6.803 2.280 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.369 -5.383 2.249 1.00 0.00 H new ATOM 85 N CYS A 8 -3.090 -2.589 1.394 1.00 0.00 N ATOM 86 CA CYS A 8 -2.104 -1.636 0.853 1.00 0.00 C ATOM 87 C CYS A 8 -1.265 -1.107 2.009 1.00 0.00 C ATOM 88 O CYS A 8 -0.179 -0.611 1.788 1.00 0.00 O ATOM 89 CB CYS A 8 -2.904 -0.570 0.166 1.00 0.00 C ATOM 90 SG CYS A 8 -2.260 0.134 -1.374 1.00 0.00 S ATOM 0 H CYS A 8 -4.054 -2.255 1.410 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.408 -2.076 0.139 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.892 -0.980 -0.044 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.042 0.248 0.873 1.00 0.00 H new ATOM 95 N HIS A 9 -1.791 -1.226 3.206 1.00 0.00 N ATOM 96 CA HIS A 9 -1.021 -0.740 4.395 1.00 0.00 C ATOM 97 C HIS A 9 -0.169 -1.896 4.902 1.00 0.00 C ATOM 98 O HIS A 9 0.858 -1.701 5.517 1.00 0.00 O ATOM 99 CB HIS A 9 -1.996 -0.327 5.434 1.00 0.00 C ATOM 100 CG HIS A 9 -1.350 -0.021 6.793 1.00 0.00 C ATOM 101 ND1 HIS A 9 -0.133 0.366 6.988 1.00 0.00 N ATOM 102 CD2 HIS A 9 -1.893 -0.089 8.065 1.00 0.00 C ATOM 103 CE1 HIS A 9 0.076 0.527 8.256 1.00 0.00 C ATOM 104 NE2 HIS A 9 -0.992 0.255 8.963 1.00 0.00 N ATOM 0 H HIS A 9 -2.705 -1.632 3.409 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.379 0.104 4.144 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -2.531 0.557 5.088 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -2.735 -1.118 5.562 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -2.908 -0.382 8.289 1.00 0.00 H new ATOM 0 HE1 HIS A 9 1.017 0.847 8.679 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.101 0.299 9.976 1.00 0.00 H new ATOM 112 N LEU A 10 -0.642 -3.078 4.615 1.00 0.00 N ATOM 113 CA LEU A 10 0.029 -4.325 5.011 1.00 0.00 C ATOM 114 C LEU A 10 1.334 -4.285 4.239 1.00 0.00 C ATOM 115 O LEU A 10 2.413 -4.412 4.786 1.00 0.00 O ATOM 116 CB LEU A 10 -0.897 -5.439 4.586 1.00 0.00 C ATOM 117 CG LEU A 10 -0.960 -6.539 5.634 1.00 0.00 C ATOM 118 CD1 LEU A 10 0.444 -7.131 5.872 1.00 0.00 C ATOM 119 CD2 LEU A 10 -1.580 -5.984 6.946 1.00 0.00 C ATOM 0 H LEU A 10 -1.509 -3.223 4.097 1.00 0.00 H new ATOM 0 HA LEU A 10 0.239 -4.462 6.072 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.896 -5.038 4.416 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.556 -5.856 3.639 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.600 -7.345 5.276 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.385 -7.917 6.624 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.826 -7.548 4.940 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.116 -6.346 6.220 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.622 -6.777 7.692 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.966 -5.165 7.321 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.588 -5.620 6.746 1.00 0.00 H new ATOM 131 N GLU A 11 1.144 -4.100 2.959 1.00 0.00 N ATOM 132 CA GLU A 11 2.274 -4.017 2.022 1.00 0.00 C ATOM 133 C GLU A 11 3.099 -2.748 2.325 1.00 0.00 C ATOM 134 O GLU A 11 4.311 -2.801 2.392 1.00 0.00 O ATOM 135 CB GLU A 11 1.699 -3.979 0.603 1.00 0.00 C ATOM 136 CG GLU A 11 0.988 -5.307 0.281 1.00 0.00 C ATOM 137 CD GLU A 11 0.187 -5.137 -1.022 1.00 0.00 C ATOM 138 OE1 GLU A 11 -0.825 -4.458 -0.955 1.00 0.00 O ATOM 139 OE2 GLU A 11 0.630 -5.696 -2.013 1.00 0.00 O ATOM 0 H GLU A 11 0.226 -4.002 2.525 1.00 0.00 H new ATOM 0 HA GLU A 11 2.937 -4.876 2.123 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.997 -3.150 0.509 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.498 -3.802 -0.117 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.718 -6.109 0.173 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.324 -5.588 1.099 1.00 0.00 H new ATOM 146 N HIS A 12 2.400 -1.648 2.499 1.00 0.00 N ATOM 147 CA HIS A 12 3.032 -0.335 2.796 1.00 0.00 C ATOM 148 C HIS A 12 2.797 0.136 4.245 1.00 0.00 C ATOM 149 O HIS A 12 2.152 1.130 4.519 1.00 0.00 O ATOM 150 CB HIS A 12 2.477 0.695 1.790 1.00 0.00 C ATOM 151 CG HIS A 12 2.277 0.222 0.340 1.00 0.00 C ATOM 152 ND1 HIS A 12 2.150 -0.992 -0.068 1.00 0.00 N ATOM 153 CD2 HIS A 12 2.188 0.970 -0.823 1.00 0.00 C ATOM 154 CE1 HIS A 12 1.998 -1.022 -1.351 1.00 0.00 C ATOM 155 NE2 HIS A 12 2.016 0.181 -1.865 1.00 0.00 N ATOM 0 H HIS A 12 1.382 -1.614 2.444 1.00 0.00 H new ATOM 0 HA HIS A 12 4.112 -0.439 2.694 1.00 0.00 H new ATOM 0 HB2 HIS A 12 1.517 1.051 2.165 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.151 1.551 1.776 1.00 0.00 H new ATOM 0 HD2 HIS A 12 2.251 2.047 -0.869 1.00 0.00 H new ATOM 0 HE1 HIS A 12 1.872 -1.927 -1.927 1.00 0.00 H new ATOM 0 HE2 HIS A 12 1.919 0.447 -2.845 1.00 0.00 H new ATOM 163 N SER A 13 3.352 -0.642 5.135 1.00 0.00 N ATOM 164 CA SER A 13 3.278 -0.402 6.600 1.00 0.00 C ATOM 165 C SER A 13 4.524 0.418 6.961 1.00 0.00 C ATOM 166 O SER A 13 4.921 0.525 8.105 1.00 0.00 O ATOM 167 CB SER A 13 3.283 -1.753 7.334 1.00 0.00 C ATOM 168 OG SER A 13 2.780 -1.440 8.625 1.00 0.00 O ATOM 0 H SER A 13 3.881 -1.478 4.887 1.00 0.00 H new ATOM 0 HA SER A 13 2.370 0.129 6.887 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.655 -2.486 6.827 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.286 -2.175 7.387 1.00 0.00 H new ATOM 0 HG SER A 13 3.280 -0.683 8.996 1.00 0.00 H new ATOM 174 N ASN A 14 5.087 0.971 5.923 1.00 0.00 N ATOM 175 CA ASN A 14 6.311 1.793 5.986 1.00 0.00 C ATOM 176 C ASN A 14 5.835 3.214 6.142 1.00 0.00 C ATOM 177 O ASN A 14 6.044 3.886 7.134 1.00 0.00 O ATOM 178 CB ASN A 14 7.030 1.457 4.675 1.00 0.00 C ATOM 179 CG ASN A 14 8.148 2.463 4.382 1.00 0.00 C ATOM 180 OD1 ASN A 14 9.303 2.237 4.688 1.00 0.00 O ATOM 181 ND2 ASN A 14 7.847 3.585 3.788 1.00 0.00 N ATOM 0 H ASN A 14 4.716 0.874 4.978 1.00 0.00 H new ATOM 0 HA ASN A 14 7.009 1.621 6.806 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.448 0.452 4.734 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.313 1.457 3.854 1.00 0.00 H new ATOM 0 HD21 ASN A 14 8.578 4.266 3.583 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.880 3.781 3.528 1.00 0.00 H new ATOM 188 N LEU A 15 5.187 3.578 5.071 1.00 0.00 N ATOM 189 CA LEU A 15 4.582 4.910 4.901 1.00 0.00 C ATOM 190 C LEU A 15 3.667 5.187 6.083 1.00 0.00 C ATOM 191 O LEU A 15 3.778 6.198 6.749 1.00 0.00 O ATOM 192 CB LEU A 15 3.751 4.965 3.598 1.00 0.00 C ATOM 193 CG LEU A 15 3.489 3.640 2.926 1.00 0.00 C ATOM 194 CD1 LEU A 15 2.164 3.751 2.104 1.00 0.00 C ATOM 195 CD2 LEU A 15 4.704 3.252 2.015 1.00 0.00 C ATOM 0 H LEU A 15 5.051 2.964 4.268 1.00 0.00 H new ATOM 0 HA LEU A 15 5.374 5.657 4.846 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.792 5.433 3.821 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.265 5.614 2.889 1.00 0.00 H new ATOM 0 HG LEU A 15 3.375 2.851 3.670 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.961 2.800 1.612 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.340 3.997 2.774 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.266 4.534 1.353 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.507 2.294 1.534 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.847 4.018 1.253 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.605 3.173 2.624 1.00 0.00 H new ATOM 207 N CYS A 16 2.784 4.243 6.285 1.00 0.00 N ATOM 208 CA CYS A 16 1.807 4.323 7.376 1.00 0.00 C ATOM 209 C CYS A 16 2.278 3.533 8.597 1.00 0.00 C ATOM 210 O CYS A 16 2.002 3.870 9.731 1.00 0.00 O ATOM 211 CB CYS A 16 0.515 3.792 6.822 1.00 0.00 C ATOM 212 SG CYS A 16 -0.965 4.765 7.170 1.00 0.00 S ATOM 0 H CYS A 16 2.710 3.401 5.714 1.00 0.00 H new ATOM 0 HA CYS A 16 1.680 5.348 7.724 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.618 3.701 5.741 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.363 2.786 7.213 1.00 0.00 H new HETATM 217 N NH2 A 17 2.999 2.467 8.392 1.00 0.00 N TER 220 NH2 A 17