USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 81 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 Single : A 1 GLU N :NH3+ -111:sc= 0.0329 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.641 K(o=-0.64,f=1) USER MOD Single : A 10 HIS : no HD1:sc= -5.21! C(o=-5.2!,f=-8.8!) USER MOD Single : A 11 TYR OH : rot 123:sc= 1.26 USER MOD Single : A 12 SER OG : rot -63:sc= 0.557 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 -6.618 3.413 5.018 1.00 0.00 N ATOM 2 CA GLU A 1 -5.295 2.751 5.197 1.00 0.00 C ATOM 3 C GLU A 1 -5.178 1.534 4.282 1.00 0.00 C ATOM 4 O GLU A 1 -6.156 0.923 3.895 1.00 0.00 O ATOM 5 CB GLU A 1 -5.124 2.303 6.660 1.00 0.00 C ATOM 6 CG GLU A 1 -3.802 1.520 6.890 1.00 0.00 C ATOM 7 CD GLU A 1 -3.628 1.171 8.381 1.00 0.00 C ATOM 8 OE1 GLU A 1 -3.606 2.105 9.168 1.00 0.00 O ATOM 9 OE2 GLU A 1 -3.523 -0.015 8.652 1.00 0.00 O ATOM 0 H1 GLU A 1 -6.485 4.337 4.559 1.00 0.00 H new ATOM 0 H2 GLU A 1 -7.228 2.816 4.424 1.00 0.00 H new ATOM 0 H3 GLU A 1 -7.066 3.550 5.946 1.00 0.00 H new ATOM 0 HA GLU A 1 -4.515 3.468 4.940 1.00 0.00 H new ATOM 0 HB2 GLU A 1 -5.142 3.178 7.309 1.00 0.00 H new ATOM 0 HB3 GLU A 1 -5.969 1.676 6.946 1.00 0.00 H new ATOM 0 HG2 GLU A 1 -3.807 0.606 6.296 1.00 0.00 H new ATOM 0 HG3 GLU A 1 -2.956 2.117 6.550 1.00 0.00 H new ATOM 18 N CYS A 2 -3.941 1.245 3.981 1.00 0.00 N ATOM 19 CA CYS A 2 -3.582 0.093 3.104 1.00 0.00 C ATOM 20 C CYS A 2 -2.534 -0.720 3.879 1.00 0.00 C ATOM 21 O CYS A 2 -1.947 -0.217 4.821 1.00 0.00 O ATOM 22 CB CYS A 2 -3.014 0.650 1.821 1.00 0.00 C ATOM 23 SG CYS A 2 -3.114 -0.336 0.309 1.00 0.00 S ATOM 0 H CYS A 2 -3.139 1.777 4.318 1.00 0.00 H new ATOM 0 HA CYS A 2 -4.431 -0.542 2.852 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -3.513 1.600 1.627 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -1.962 0.873 1.998 1.00 0.00 H new ATOM 28 N CYS A 3 -2.316 -1.944 3.470 1.00 0.00 N ATOM 29 CA CYS A 3 -1.312 -2.790 4.191 1.00 0.00 C ATOM 30 C CYS A 3 -0.827 -3.979 3.343 1.00 0.00 C ATOM 31 O CYS A 3 -0.989 -5.129 3.703 1.00 0.00 O ATOM 32 CB CYS A 3 -1.978 -3.272 5.500 1.00 0.00 C ATOM 33 SG CYS A 3 -0.884 -3.940 6.772 1.00 0.00 S ATOM 0 H CYS A 3 -2.781 -2.391 2.680 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.420 -2.200 4.402 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.527 -2.435 5.930 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -2.711 -4.038 5.246 1.00 0.00 H new ATOM 38 N ASN A 4 -0.237 -3.643 2.226 1.00 0.00 N ATOM 39 CA ASN A 4 0.302 -4.672 1.274 1.00 0.00 C ATOM 40 C ASN A 4 1.682 -4.237 0.730 1.00 0.00 C ATOM 41 O ASN A 4 2.089 -3.109 0.930 1.00 0.00 O ATOM 42 CB ASN A 4 -0.703 -4.836 0.115 1.00 0.00 C ATOM 43 CG ASN A 4 -2.051 -5.301 0.678 1.00 0.00 C ATOM 44 OD1 ASN A 4 -2.931 -4.512 0.960 1.00 0.00 O ATOM 45 ND2 ASN A 4 -2.251 -6.578 0.859 1.00 0.00 N ATOM 0 H ASN A 4 -0.101 -2.679 1.923 1.00 0.00 H new ATOM 0 HA ASN A 4 0.432 -5.622 1.792 1.00 0.00 H new ATOM 0 HB2 ASN A 4 -0.823 -3.891 -0.414 1.00 0.00 H new ATOM 0 HB3 ASN A 4 -0.328 -5.561 -0.608 1.00 0.00 H new ATOM 0 HD21 ASN A 4 -3.141 -6.907 1.234 1.00 0.00 H new ATOM 0 HD22 ASN A 4 -1.518 -7.247 0.625 1.00 0.00 H new ATOM 52 N PRO A 5 2.373 -5.133 0.057 1.00 0.00 N ATOM 53 CA PRO A 5 3.542 -4.768 -0.798 1.00 0.00 C ATOM 54 C PRO A 5 3.005 -3.932 -1.967 1.00 0.00 C ATOM 55 O PRO A 5 3.682 -3.073 -2.498 1.00 0.00 O ATOM 56 CB PRO A 5 4.166 -6.091 -1.247 1.00 0.00 C ATOM 57 CG PRO A 5 3.344 -7.226 -0.604 1.00 0.00 C ATOM 58 CD PRO A 5 2.103 -6.599 0.049 1.00 0.00 C ATOM 0 HA PRO A 5 4.303 -4.175 -0.291 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.151 -6.174 -2.334 1.00 0.00 H new ATOM 0 HB3 PRO A 5 5.209 -6.149 -0.937 1.00 0.00 H new ATOM 0 HG2 PRO A 5 3.050 -7.958 -1.356 1.00 0.00 H new ATOM 0 HG3 PRO A 5 3.940 -7.755 0.140 1.00 0.00 H new ATOM 0 HD2 PRO A 5 1.200 -6.831 -0.515 1.00 0.00 H new ATOM 0 HD3 PRO A 5 1.954 -6.979 1.060 1.00 0.00 H new ATOM 66 N ALA A 6 1.777 -4.235 -2.312 1.00 0.00 N ATOM 67 CA ALA A 6 1.075 -3.529 -3.425 1.00 0.00 C ATOM 68 C ALA A 6 0.770 -2.097 -2.965 1.00 0.00 C ATOM 69 O ALA A 6 0.700 -1.181 -3.764 1.00 0.00 O ATOM 70 CB ALA A 6 -0.225 -4.274 -3.746 1.00 0.00 C ATOM 0 H ALA A 6 1.221 -4.959 -1.857 1.00 0.00 H new ATOM 0 HA ALA A 6 1.694 -3.501 -4.322 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -0.745 -3.765 -4.558 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.006 -5.296 -4.047 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.862 -4.291 -2.862 1.00 0.00 H new ATOM 76 N CYS A 7 0.600 -1.963 -1.673 1.00 0.00 N ATOM 77 CA CYS A 7 0.302 -0.645 -1.055 1.00 0.00 C ATOM 78 C CYS A 7 1.540 0.247 -1.012 1.00 0.00 C ATOM 79 O CYS A 7 1.448 1.351 -0.522 1.00 0.00 O ATOM 80 CB CYS A 7 -0.194 -0.864 0.353 1.00 0.00 C ATOM 81 SG CYS A 7 -1.733 -1.771 0.614 1.00 0.00 S ATOM 0 H CYS A 7 0.658 -2.735 -1.009 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.456 -0.148 -1.660 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.591 -1.386 0.900 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.308 0.116 0.817 1.00 0.00 H new ATOM 86 N GLY A 8 2.652 -0.239 -1.515 1.00 0.00 N ATOM 87 CA GLY A 8 3.928 0.554 -1.525 1.00 0.00 C ATOM 88 C GLY A 8 3.723 2.053 -1.825 1.00 0.00 C ATOM 89 O GLY A 8 4.481 2.892 -1.376 1.00 0.00 O ATOM 0 H GLY A 8 2.731 -1.169 -1.927 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.418 0.450 -0.557 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.602 0.132 -2.270 1.00 0.00 H new ATOM 93 N ARG A 9 2.690 2.327 -2.583 1.00 0.00 N ATOM 94 CA ARG A 9 2.329 3.715 -2.981 1.00 0.00 C ATOM 95 C ARG A 9 1.566 4.458 -1.870 1.00 0.00 C ATOM 96 O ARG A 9 1.875 5.587 -1.541 1.00 0.00 O ATOM 97 CB ARG A 9 1.480 3.605 -4.257 1.00 0.00 C ATOM 98 CG ARG A 9 0.108 3.014 -4.030 1.00 0.00 C ATOM 99 CD ARG A 9 -0.592 2.732 -5.365 1.00 0.00 C ATOM 100 NE ARG A 9 -1.964 2.231 -5.048 1.00 0.00 N ATOM 101 CZ ARG A 9 -2.660 1.518 -5.897 1.00 0.00 C ATOM 102 NH1 ARG A 9 -2.177 1.213 -7.072 1.00 0.00 N ATOM 103 NH2 ARG A 9 -3.848 1.123 -5.528 1.00 0.00 N ATOM 0 H ARG A 9 2.061 1.614 -2.954 1.00 0.00 H new ATOM 0 HA ARG A 9 3.232 4.299 -3.159 1.00 0.00 H new ATOM 0 HB2 ARG A 9 1.370 4.597 -4.695 1.00 0.00 H new ATOM 0 HB3 ARG A 9 2.013 2.993 -4.985 1.00 0.00 H new ATOM 0 HG2 ARG A 9 0.195 2.090 -3.458 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -0.495 3.701 -3.436 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -0.643 3.637 -5.971 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -0.036 1.993 -5.942 1.00 0.00 H new ATOM 0 HE ARG A 9 -2.372 2.452 -4.140 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -1.245 1.531 -7.339 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -2.732 0.657 -7.723 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -4.204 1.372 -4.605 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -4.420 0.566 -6.162 1.00 0.00 H new ATOM 117 N HIS A 10 0.588 3.769 -1.340 1.00 0.00 N ATOM 118 CA HIS A 10 -0.284 4.317 -0.246 1.00 0.00 C ATOM 119 C HIS A 10 -0.397 3.433 1.012 1.00 0.00 C ATOM 120 O HIS A 10 -1.451 3.287 1.601 1.00 0.00 O ATOM 121 CB HIS A 10 -1.685 4.578 -0.862 1.00 0.00 C ATOM 122 CG HIS A 10 -2.311 3.314 -1.476 1.00 0.00 C ATOM 123 ND1 HIS A 10 -1.756 2.151 -1.588 1.00 0.00 N ATOM 124 CD2 HIS A 10 -3.568 3.145 -2.032 1.00 0.00 C ATOM 125 CE1 HIS A 10 -2.580 1.330 -2.158 1.00 0.00 C ATOM 126 NE2 HIS A 10 -3.718 1.905 -2.452 1.00 0.00 N ATOM 0 H HIS A 10 0.348 2.820 -1.627 1.00 0.00 H new ATOM 0 HA HIS A 10 0.185 5.230 0.120 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -2.349 4.969 -0.091 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.602 5.347 -1.630 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.318 3.918 -2.110 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -2.355 0.294 -2.366 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -4.533 1.489 -2.902 1.00 0.00 H new ATOM 134 N TYR A 11 0.723 2.872 1.378 1.00 0.00 N ATOM 135 CA TYR A 11 0.822 1.979 2.580 1.00 0.00 C ATOM 136 C TYR A 11 0.780 2.845 3.828 1.00 0.00 C ATOM 137 O TYR A 11 1.128 4.011 3.787 1.00 0.00 O ATOM 138 CB TYR A 11 2.137 1.214 2.509 1.00 0.00 C ATOM 139 CG TYR A 11 2.452 0.348 3.738 1.00 0.00 C ATOM 140 CD1 TYR A 11 3.101 0.895 4.830 1.00 0.00 C ATOM 141 CD2 TYR A 11 2.114 -0.990 3.761 1.00 0.00 C ATOM 142 CE1 TYR A 11 3.405 0.116 5.925 1.00 0.00 C ATOM 143 CE2 TYR A 11 2.420 -1.767 4.856 1.00 0.00 C ATOM 144 CZ TYR A 11 3.067 -1.220 5.946 1.00 0.00 C ATOM 145 OH TYR A 11 3.375 -2.003 7.039 1.00 0.00 O ATOM 0 H TYR A 11 1.604 2.997 0.880 1.00 0.00 H new ATOM 0 HA TYR A 11 -0.004 1.268 2.608 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.120 0.574 1.627 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.948 1.928 2.369 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.372 1.941 4.824 1.00 0.00 H new ATOM 0 HD2 TYR A 11 1.607 -1.430 2.915 1.00 0.00 H new ATOM 0 HE1 TYR A 11 3.911 0.555 6.772 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.152 -2.813 4.862 1.00 0.00 H new ATOM 0 HH TYR A 11 2.555 -2.405 7.395 1.00 0.00 H new ATOM 155 N SER A 12 0.356 2.232 4.900 1.00 0.00 N ATOM 156 CA SER A 12 0.263 2.975 6.199 1.00 0.00 C ATOM 157 C SER A 12 -0.083 2.039 7.368 1.00 0.00 C ATOM 158 O SER A 12 -0.959 2.328 8.162 1.00 0.00 O ATOM 159 CB SER A 12 -0.821 4.084 6.041 1.00 0.00 C ATOM 160 OG SER A 12 -0.753 4.846 7.238 1.00 0.00 O ATOM 0 H SER A 12 0.070 1.254 4.937 1.00 0.00 H new ATOM 0 HA SER A 12 1.231 3.418 6.433 1.00 0.00 H new ATOM 0 HB2 SER A 12 -0.624 4.705 5.167 1.00 0.00 H new ATOM 0 HB3 SER A 12 -1.812 3.650 5.907 1.00 0.00 H new ATOM 0 HG SER A 12 -0.991 4.279 8.001 1.00 0.00 H new ATOM 166 N CYS A 13 0.618 0.937 7.448 1.00 0.00 N ATOM 167 CA CYS A 13 0.358 -0.041 8.551 1.00 0.00 C ATOM 168 C CYS A 13 1.687 -0.544 9.136 1.00 0.00 C ATOM 169 O CYS A 13 1.792 -1.636 9.659 1.00 0.00 O ATOM 170 CB CYS A 13 -0.454 -1.196 7.972 1.00 0.00 C ATOM 171 SG CYS A 13 0.403 -2.393 6.924 1.00 0.00 S ATOM 0 H CYS A 13 1.359 0.671 6.799 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.199 0.433 9.360 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.901 -1.740 8.804 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.273 -0.771 7.392 1.00 0.00 H new HETATM 176 N NH2 A 14 2.736 0.229 9.066 1.00 0.00 N TER 179 NH2 A 14