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= -2.56 K(o=-2.5,f=-4.4) USER MOD Set 1.2: A 13 SER OG : rot -51:sc= 0.0946 USER MOD Single : A 1 GLY N :NH3+ -164:sc=-0.00119 (180deg=-0.0037) USER MOD Single : A 4 SER OG : rot -45:sc= 0.179 USER MOD Single : A 5 ASN : amide:sc= -0.724 X(o=-0.72,f=-0.95) USER MOD Single : A 12 HIS : no HD1:sc= -3.85! C(o=-3.9!,f=-8.8!) USER MOD Single : A 14 ASN :FLIP amide:sc= 0 F(o=-2.3!,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.021 6.312 1.868 1.00 0.00 N ATOM 2 CA GLY A 1 -5.161 5.870 0.746 1.00 0.00 C ATOM 3 C GLY A 1 -4.534 4.553 1.054 1.00 0.00 C ATOM 4 O GLY A 1 -4.958 3.862 1.959 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.652 7.073 1.543 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.591 5.510 2.205 1.00 0.00 H new ATOM 0 H3 GLY A 1 -5.425 6.664 2.644 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.754 5.793 -0.165 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.386 6.613 0.560 1.00 0.00 H new ATOM 10 N CYS A 2 -3.525 4.221 0.288 1.00 0.00 N ATOM 11 CA CYS A 2 -2.779 2.934 0.456 1.00 0.00 C ATOM 12 C CYS A 2 -2.314 2.713 1.895 1.00 0.00 C ATOM 13 O CYS A 2 -2.282 1.621 2.427 1.00 0.00 O ATOM 14 CB CYS A 2 -1.572 2.952 -0.450 1.00 0.00 C ATOM 15 SG CYS A 2 -0.733 1.371 -0.716 1.00 0.00 S ATOM 0 H CYS A 2 -3.177 4.807 -0.471 1.00 0.00 H new ATOM 0 HA CYS A 2 -3.457 2.120 0.200 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -1.880 3.341 -1.420 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.849 3.656 -0.039 1.00 0.00 H new ATOM 20 N CYS A 3 -1.946 3.809 2.479 1.00 0.00 N ATOM 21 CA CYS A 3 -1.471 3.785 3.873 1.00 0.00 C ATOM 22 C CYS A 3 -2.602 3.609 4.871 1.00 0.00 C ATOM 23 O CYS A 3 -2.404 3.044 5.929 1.00 0.00 O ATOM 24 CB CYS A 3 -0.705 5.108 4.147 1.00 0.00 C ATOM 25 SG CYS A 3 -0.990 6.065 5.663 1.00 0.00 S ATOM 0 H CYS A 3 -1.955 4.730 2.042 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.814 2.925 4.002 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.359 4.872 4.115 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.909 5.773 3.308 1.00 0.00 H new ATOM 30 N SER A 4 -3.765 4.064 4.494 1.00 0.00 N ATOM 31 CA SER A 4 -4.933 3.965 5.388 1.00 0.00 C ATOM 32 C SER A 4 -5.758 2.739 5.013 1.00 0.00 C ATOM 33 O SER A 4 -6.768 2.428 5.614 1.00 0.00 O ATOM 34 CB SER A 4 -5.764 5.252 5.247 1.00 0.00 C ATOM 35 OG SER A 4 -6.604 5.250 6.392 1.00 0.00 O ATOM 0 H SER A 4 -3.949 4.504 3.592 1.00 0.00 H new ATOM 0 HA SER A 4 -4.616 3.856 6.425 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.128 6.136 5.221 1.00 0.00 H new ATOM 0 HB3 SER A 4 -6.346 5.251 4.326 1.00 0.00 H new ATOM 0 HG SER A 4 -6.989 4.357 6.514 1.00 0.00 H new ATOM 41 N ASN A 5 -5.256 2.091 4.001 1.00 0.00 N ATOM 42 CA ASN A 5 -5.872 0.858 3.447 1.00 0.00 C ATOM 43 C ASN A 5 -5.449 -0.278 4.365 1.00 0.00 C ATOM 44 O ASN A 5 -4.645 -0.068 5.244 1.00 0.00 O ATOM 45 CB ASN A 5 -5.334 0.694 2.050 1.00 0.00 C ATOM 46 CG ASN A 5 -6.191 1.352 0.972 1.00 0.00 C ATOM 47 OD1 ASN A 5 -6.992 2.235 1.210 1.00 0.00 O ATOM 48 ND2 ASN A 5 -6.033 0.920 -0.246 1.00 0.00 N ATOM 0 H ASN A 5 -4.407 2.381 3.516 1.00 0.00 H new ATOM 0 HA ASN A 5 -6.960 0.885 3.396 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -4.329 1.114 2.007 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -5.244 -0.370 1.829 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -6.582 1.323 -1.005 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -5.360 0.179 -0.441 1.00 0.00 H new ATOM 55 N PRO A 6 -6.006 -1.442 4.189 1.00 0.00 N ATOM 56 CA PRO A 6 -5.604 -2.623 4.949 1.00 0.00 C ATOM 57 C PRO A 6 -4.465 -3.362 4.300 1.00 0.00 C ATOM 58 O PRO A 6 -3.391 -3.479 4.851 1.00 0.00 O ATOM 59 CB PRO A 6 -6.798 -3.477 5.052 1.00 0.00 C ATOM 60 CG PRO A 6 -7.617 -3.071 3.860 1.00 0.00 C ATOM 61 CD PRO A 6 -7.104 -1.740 3.279 1.00 0.00 C ATOM 0 HA PRO A 6 -5.236 -2.330 5.932 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -6.539 -4.535 5.021 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -7.335 -3.307 5.985 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -7.571 -3.849 3.098 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -8.663 -2.969 4.148 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -6.768 -1.843 2.247 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -7.869 -0.964 3.289 1.00 0.00 H new ATOM 69 N VAL A 7 -4.791 -3.820 3.127 1.00 0.00 N ATOM 70 CA VAL A 7 -3.843 -4.591 2.293 1.00 0.00 C ATOM 71 C VAL A 7 -2.697 -3.757 1.804 1.00 0.00 C ATOM 72 O VAL A 7 -1.555 -4.169 1.802 1.00 0.00 O ATOM 73 CB VAL A 7 -4.573 -5.166 1.079 1.00 0.00 C ATOM 74 CG1 VAL A 7 -3.624 -6.038 0.219 1.00 0.00 C ATOM 75 CG2 VAL A 7 -5.702 -6.005 1.605 1.00 0.00 C ATOM 0 H VAL A 7 -5.708 -3.685 2.701 1.00 0.00 H new ATOM 0 HA VAL A 7 -3.442 -5.385 2.923 1.00 0.00 H new ATOM 0 HB VAL A 7 -4.939 -4.360 0.442 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -4.170 -6.434 -0.637 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -2.790 -5.431 -0.132 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -3.244 -6.864 0.820 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -6.253 -6.438 0.770 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -5.301 -6.804 2.228 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.372 -5.383 2.199 1.00 0.00 H new ATOM 85 N CYS A 8 -3.078 -2.584 1.401 1.00 0.00 N ATOM 86 CA CYS A 8 -2.088 -1.626 0.877 1.00 0.00 C ATOM 87 C CYS A 8 -1.274 -1.093 2.048 1.00 0.00 C ATOM 88 O CYS A 8 -0.196 -0.573 1.849 1.00 0.00 O ATOM 89 CB CYS A 8 -2.873 -0.565 0.177 1.00 0.00 C ATOM 90 SG CYS A 8 -2.196 0.133 -1.352 1.00 0.00 S ATOM 0 H CYS A 8 -4.041 -2.249 1.414 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.379 -2.065 0.175 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.857 -0.975 -0.051 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.024 0.255 0.879 1.00 0.00 H new ATOM 95 N HIS A 9 -1.809 -1.229 3.238 1.00 0.00 N ATOM 96 CA HIS A 9 -1.049 -0.732 4.431 1.00 0.00 C ATOM 97 C HIS A 9 -0.183 -1.882 4.933 1.00 0.00 C ATOM 98 O HIS A 9 0.839 -1.678 5.555 1.00 0.00 O ATOM 99 CB HIS A 9 -2.029 -0.335 5.468 1.00 0.00 C ATOM 100 CG HIS A 9 -1.388 -0.023 6.829 1.00 0.00 C ATOM 101 ND1 HIS A 9 -0.170 0.364 7.025 1.00 0.00 N ATOM 102 CD2 HIS A 9 -1.933 -0.083 8.100 1.00 0.00 C ATOM 103 CE1 HIS A 9 0.037 0.532 8.293 1.00 0.00 C ATOM 104 NE2 HIS A 9 -1.033 0.264 8.999 1.00 0.00 N ATOM 0 H HIS A 9 -2.716 -1.652 3.434 1.00 0.00 H new ATOM 0 HA HIS A 9 -0.420 0.124 4.186 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -2.576 0.543 5.123 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -2.758 -1.136 5.593 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -2.949 -0.372 8.323 1.00 0.00 H new ATOM 0 HE1 HIS A 9 0.977 0.854 8.716 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -1.145 0.313 10.012 1.00 0.00 H new ATOM 112 N LEU A 10 -0.638 -3.068 4.635 1.00 0.00 N ATOM 113 CA LEU A 10 0.049 -4.309 5.025 1.00 0.00 C ATOM 114 C LEU A 10 1.348 -4.257 4.239 1.00 0.00 C ATOM 115 O LEU A 10 2.434 -4.350 4.780 1.00 0.00 O ATOM 116 CB LEU A 10 -0.873 -5.430 4.612 1.00 0.00 C ATOM 117 CG LEU A 10 -0.922 -6.526 5.664 1.00 0.00 C ATOM 118 CD1 LEU A 10 0.490 -7.095 5.912 1.00 0.00 C ATOM 119 CD2 LEU A 10 -1.555 -5.975 6.970 1.00 0.00 C ATOM 0 H LEU A 10 -1.500 -3.222 4.112 1.00 0.00 H new ATOM 0 HA LEU A 10 0.272 -4.444 6.083 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.876 -5.036 4.448 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.536 -5.849 3.664 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.547 -7.344 5.305 1.00 0.00 H new ATOM 0 HD11 LEU A 10 0.439 -7.879 6.668 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.883 -7.511 4.984 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.147 -6.298 6.260 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.587 -6.765 7.720 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.955 -5.145 7.343 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -2.568 -5.628 6.765 1.00 0.00 H new ATOM 131 N GLU A 11 1.144 -4.102 2.959 1.00 0.00 N ATOM 132 CA GLU A 11 2.261 -4.015 2.004 1.00 0.00 C ATOM 133 C GLU A 11 3.084 -2.741 2.291 1.00 0.00 C ATOM 134 O GLU A 11 4.298 -2.785 2.317 1.00 0.00 O ATOM 135 CB GLU A 11 1.664 -3.987 0.595 1.00 0.00 C ATOM 136 CG GLU A 11 0.992 -5.337 0.284 1.00 0.00 C ATOM 137 CD GLU A 11 0.176 -5.199 -1.016 1.00 0.00 C ATOM 138 OE1 GLU A 11 -0.836 -4.518 -0.955 1.00 0.00 O ATOM 139 OE2 GLU A 11 0.610 -5.780 -1.997 1.00 0.00 O ATOM 0 H GLU A 11 0.219 -4.031 2.534 1.00 0.00 H new ATOM 0 HA GLU A 11 2.931 -4.869 2.098 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.935 -3.181 0.516 1.00 0.00 H new ATOM 0 HB3 GLU A 11 2.446 -3.783 -0.137 1.00 0.00 H new ATOM 0 HG2 GLU A 11 1.745 -6.117 0.175 1.00 0.00 H new ATOM 0 HG3 GLU A 11 0.342 -5.634 1.107 1.00 0.00 H new ATOM 146 N HIS A 12 2.385 -1.647 2.497 1.00 0.00 N ATOM 147 CA HIS A 12 3.019 -0.333 2.786 1.00 0.00 C ATOM 148 C HIS A 12 2.785 0.140 4.235 1.00 0.00 C ATOM 149 O HIS A 12 2.142 1.135 4.508 1.00 0.00 O ATOM 150 CB HIS A 12 2.462 0.691 1.779 1.00 0.00 C ATOM 151 CG HIS A 12 2.271 0.182 0.349 1.00 0.00 C ATOM 152 ND1 HIS A 12 1.726 -0.934 0.036 1.00 0.00 N ATOM 153 CD2 HIS A 12 2.605 0.746 -0.870 1.00 0.00 C ATOM 154 CE1 HIS A 12 1.707 -1.084 -1.248 1.00 0.00 C ATOM 155 NE2 HIS A 12 2.247 -0.056 -1.855 1.00 0.00 N ATOM 0 H HIS A 12 1.366 -1.619 2.474 1.00 0.00 H new ATOM 0 HA HIS A 12 4.099 -0.434 2.681 1.00 0.00 H new ATOM 0 HB2 HIS A 12 1.501 1.050 2.148 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.134 1.549 1.753 1.00 0.00 H new ATOM 0 HD2 HIS A 12 3.088 1.703 -0.997 1.00 0.00 H new ATOM 0 HE1 HIS A 12 1.299 -1.946 -1.755 1.00 0.00 H new ATOM 0 HE2 HIS A 12 2.364 0.091 -2.858 1.00 0.00 H new ATOM 163 N SER A 13 3.338 -0.639 5.128 1.00 0.00 N ATOM 164 CA SER A 13 3.265 -0.395 6.591 1.00 0.00 C ATOM 165 C SER A 13 4.514 0.423 6.948 1.00 0.00 C ATOM 166 O SER A 13 4.914 0.531 8.092 1.00 0.00 O ATOM 167 CB SER A 13 3.271 -1.744 7.331 1.00 0.00 C ATOM 168 OG SER A 13 2.765 -1.430 8.620 1.00 0.00 O ATOM 0 H SER A 13 3.864 -1.478 4.882 1.00 0.00 H new ATOM 0 HA SER A 13 2.357 0.137 6.876 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.646 -2.480 6.825 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.275 -2.164 7.388 1.00 0.00 H new ATOM 0 HG SER A 13 3.264 -0.673 8.992 1.00 0.00 H new ATOM 174 N ASN A 14 5.077 0.971 5.908 1.00 0.00 N ATOM 175 CA ASN A 14 6.303 1.790 5.967 1.00 0.00 C ATOM 176 C ASN A 14 5.828 3.212 6.121 1.00 0.00 C ATOM 177 O ASN A 14 6.045 3.889 7.107 1.00 0.00 O ATOM 178 CB ASN A 14 7.019 1.451 4.658 1.00 0.00 C ATOM 179 CG ASN A 14 8.150 2.445 4.369 1.00 0.00 C ATOM 180 OD1 ASN A 14 7.857 3.584 3.804 1.00 0.00 O flip ATOM 181 ND2 ASN A 14 9.303 2.195 4.653 1.00 0.00 N flip ATOM 0 H ASN A 14 4.705 0.871 4.964 1.00 0.00 H new ATOM 0 HA ASN A 14 7.002 1.618 6.785 1.00 0.00 H new ATOM 0 HB2 ASN A 14 7.425 0.441 4.714 1.00 0.00 H new ATOM 0 HB3 ASN A 14 6.303 1.462 3.836 1.00 0.00 H new ATOM 0 HD21 ASN A 14 9.538 1.306 5.095 1.00 0.00 H new ATOM 0 HD22 ASN A 14 10.037 2.874 4.450 1.00 0.00 H new ATOM 188 N LEU A 15 5.170 3.572 5.054 1.00 0.00 N ATOM 189 CA LEU A 15 4.566 4.905 4.885 1.00 0.00 C ATOM 190 C LEU A 15 3.654 5.180 6.071 1.00 0.00 C ATOM 191 O LEU A 15 3.766 6.194 6.731 1.00 0.00 O ATOM 192 CB LEU A 15 3.730 4.961 3.584 1.00 0.00 C ATOM 193 CG LEU A 15 3.473 3.637 2.906 1.00 0.00 C ATOM 194 CD1 LEU A 15 2.154 3.750 2.074 1.00 0.00 C ATOM 195 CD2 LEU A 15 4.693 3.247 2.005 1.00 0.00 C ATOM 0 H LEU A 15 5.025 2.954 4.255 1.00 0.00 H new ATOM 0 HA LEU A 15 5.358 5.652 4.827 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.769 5.422 3.812 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.238 5.616 2.877 1.00 0.00 H new ATOM 0 HG LEU A 15 3.354 2.848 3.648 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.954 2.800 1.578 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.325 3.994 2.738 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.262 4.535 1.326 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.497 2.290 1.521 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.844 4.014 1.245 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.589 3.165 2.621 1.00 0.00 H new ATOM 207 N CYS A 16 2.775 4.234 6.283 1.00 0.00 N ATOM 208 CA CYS A 16 1.805 4.317 7.379 1.00 0.00 C ATOM 209 C CYS A 16 2.283 3.531 8.600 1.00 0.00 C ATOM 210 O CYS A 16 2.016 3.874 9.735 1.00 0.00 O ATOM 211 CB CYS A 16 0.511 3.782 6.835 1.00 0.00 C ATOM 212 SG CYS A 16 -0.970 4.752 7.199 1.00 0.00 S ATOM 0 H CYS A 16 2.700 3.389 5.717 1.00 0.00 H new ATOM 0 HA CYS A 16 1.680 5.344 7.724 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.605 3.693 5.753 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.365 2.775 7.226 1.00 0.00 H new HETATM 217 N NH2 A 17 3.001 2.464 8.395 1.00 0.00 N TER 220 NH2 A 17