USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 104 hydrogens (0 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 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.384 X(o=0.38,f=-0.011) USER MOD Single : A 14 ASN : amide:sc= 0.78 K(o=0.78,f=-0.67) USER MOD Single : A 15 ASN :FLIP amide:sc= -0.194 F(o=-2.6!,f=-0.19) USER MOD Single : A 17 HIS : no HD1:sc= -0.302 X(o=-0.3,f=-0.38) USER MOD ----------------------------------------------------------------- ATOM 46 N ASP A 3 -6.246 -0.545 2.490 1.00 1.60 N ATOM 47 CA ASP A 3 -5.952 -0.595 1.059 1.00 1.40 C ATOM 48 C ASP A 3 -5.674 0.789 0.499 1.00 0.92 C ATOM 49 O ASP A 3 -5.387 0.951 -0.685 1.00 1.08 O ATOM 50 CB ASP A 3 -7.096 -1.256 0.284 1.00 2.20 C ATOM 51 CG ASP A 3 -8.401 -0.492 0.393 1.00 3.14 C ATOM 52 OD1 ASP A 3 -9.177 -0.758 1.332 1.00 3.82 O ATOM 53 OD2 ASP A 3 -8.654 0.384 -0.461 1.00 3.65 O ATOM 0 HA ASP A 3 -5.053 -1.199 0.936 1.00 1.40 H new ATOM 0 HB2 ASP A 3 -6.816 -1.339 -0.766 1.00 2.20 H new ATOM 0 HB3 ASP A 3 -7.242 -2.270 0.656 1.00 2.20 H new ATOM 58 N GLU A 4 -5.732 1.774 1.369 1.00 0.75 N ATOM 59 CA GLU A 4 -5.422 3.149 1.000 1.00 0.68 C ATOM 60 C GLU A 4 -3.920 3.322 0.848 1.00 0.52 C ATOM 61 O GLU A 4 -3.451 4.306 0.281 1.00 0.55 O ATOM 62 CB GLU A 4 -5.922 4.126 2.058 1.00 1.18 C ATOM 63 CG GLU A 4 -7.403 4.024 2.353 1.00 1.84 C ATOM 64 CD GLU A 4 -7.840 5.054 3.368 1.00 2.45 C ATOM 65 OE1 GLU A 4 -8.427 6.080 2.961 1.00 2.93 O ATOM 66 OE2 GLU A 4 -7.619 4.836 4.576 1.00 2.94 O ATOM 0 H GLU A 4 -5.993 1.652 2.347 1.00 0.75 H new ATOM 0 HA GLU A 4 -5.922 3.360 0.054 1.00 0.68 H new ATOM 0 HB2 GLU A 4 -5.368 3.958 2.981 1.00 1.18 H new ATOM 0 HB3 GLU A 4 -5.698 5.142 1.732 1.00 1.18 H new ATOM 0 HG2 GLU A 4 -7.968 4.158 1.431 1.00 1.84 H new ATOM 0 HG3 GLU A 4 -7.633 3.025 2.725 1.00 1.84 H new ATOM 73 N CYS A 5 -3.168 2.349 1.349 1.00 0.49 N ATOM 74 CA CYS A 5 -1.718 2.416 1.357 1.00 0.48 C ATOM 75 C CYS A 5 -1.128 2.450 -0.054 1.00 0.36 C ATOM 76 O CYS A 5 0.072 2.649 -0.221 1.00 0.39 O ATOM 77 CB CYS A 5 -1.145 1.252 2.154 1.00 0.63 C ATOM 78 SG CYS A 5 -0.853 1.630 3.916 1.00 1.15 S ATOM 0 H CYS A 5 -3.548 1.496 1.759 1.00 0.49 H new ATOM 0 HA CYS A 5 -1.436 3.353 1.838 1.00 0.48 H new ATOM 0 HB2 CYS A 5 -1.828 0.405 2.083 1.00 0.63 H new ATOM 0 HB3 CYS A 5 -0.204 0.942 1.699 1.00 0.63 H new ATOM 83 N CYS A 6 -1.964 2.260 -1.067 1.00 0.32 N ATOM 84 CA CYS A 6 -1.540 2.439 -2.441 1.00 0.36 C ATOM 85 C CYS A 6 -1.187 3.905 -2.678 1.00 0.27 C ATOM 86 O CYS A 6 -0.231 4.222 -3.384 1.00 0.38 O ATOM 87 CB CYS A 6 -2.660 2.044 -3.394 1.00 0.47 C ATOM 88 SG CYS A 6 -3.445 0.428 -3.068 1.00 1.33 S ATOM 0 H CYS A 6 -2.939 1.982 -0.958 1.00 0.32 H new ATOM 0 HA CYS A 6 -0.670 1.808 -2.623 1.00 0.36 H new ATOM 0 HB2 CYS A 6 -3.430 2.815 -3.359 1.00 0.47 H new ATOM 0 HB3 CYS A 6 -2.262 2.036 -4.409 1.00 0.47 H new ATOM 93 N SER A 7 -1.958 4.791 -2.053 1.00 0.20 N ATOM 94 CA SER A 7 -1.763 6.226 -2.188 1.00 0.28 C ATOM 95 C SER A 7 -0.757 6.714 -1.154 1.00 0.27 C ATOM 96 O SER A 7 -0.533 7.910 -0.990 1.00 0.47 O ATOM 97 CB SER A 7 -3.100 6.950 -2.008 1.00 0.39 C ATOM 98 OG SER A 7 -4.089 6.407 -2.870 1.00 1.24 O ATOM 0 H SER A 7 -2.732 4.532 -1.441 1.00 0.20 H new ATOM 0 HA SER A 7 -1.375 6.442 -3.183 1.00 0.28 H new ATOM 0 HB2 SER A 7 -3.428 6.865 -0.972 1.00 0.39 H new ATOM 0 HB3 SER A 7 -2.974 8.013 -2.216 1.00 0.39 H new ATOM 0 HG SER A 7 -4.935 6.883 -2.737 1.00 1.24 H new ATOM 104 N ASN A 8 -0.158 5.763 -0.460 1.00 0.16 N ATOM 105 CA ASN A 8 0.833 6.046 0.561 1.00 0.16 C ATOM 106 C ASN A 8 2.126 5.371 0.187 1.00 0.14 C ATOM 107 O ASN A 8 2.322 4.194 0.501 1.00 0.18 O ATOM 108 CB ASN A 8 0.385 5.506 1.911 1.00 0.19 C ATOM 109 CG ASN A 8 -0.809 6.243 2.480 1.00 0.27 C ATOM 110 OD1 ASN A 8 -0.665 7.132 3.318 1.00 0.43 O ATOM 111 ND2 ASN A 8 -1.991 5.901 2.005 1.00 0.32 N ATOM 0 H ASN A 8 -0.346 4.769 -0.590 1.00 0.16 H new ATOM 0 HA ASN A 8 0.962 7.126 0.631 1.00 0.16 H new ATOM 0 HB2 ASN A 8 0.137 4.450 1.809 1.00 0.19 H new ATOM 0 HB3 ASN A 8 1.214 5.572 2.615 1.00 0.19 H new ATOM 0 HD21 ASN A 8 -2.830 6.380 2.332 1.00 0.32 H new ATOM 0 HD22 ASN A 8 -2.066 5.158 1.310 1.00 0.32 H new ATOM 118 N PRO A 9 3.023 6.077 -0.502 1.00 0.18 N ATOM 119 CA PRO A 9 4.295 5.512 -0.916 1.00 0.22 C ATOM 120 C PRO A 9 5.065 4.891 0.247 1.00 0.22 C ATOM 121 O PRO A 9 5.873 4.001 0.047 1.00 0.34 O ATOM 122 CB PRO A 9 5.048 6.706 -1.504 1.00 0.30 C ATOM 123 CG PRO A 9 3.976 7.631 -1.955 1.00 0.67 C ATOM 124 CD PRO A 9 2.865 7.472 -0.958 1.00 0.29 C ATOM 0 HA PRO A 9 4.166 4.695 -1.625 1.00 0.22 H new ATOM 0 HB2 PRO A 9 5.692 7.176 -0.760 1.00 0.30 H new ATOM 0 HB3 PRO A 9 5.687 6.404 -2.333 1.00 0.30 H new ATOM 0 HG2 PRO A 9 4.333 8.661 -1.985 1.00 0.67 H new ATOM 0 HG3 PRO A 9 3.639 7.381 -2.961 1.00 0.67 H new ATOM 0 HD2 PRO A 9 2.959 8.179 -0.134 1.00 0.29 H new ATOM 0 HD3 PRO A 9 1.888 7.640 -1.412 1.00 0.29 H new ATOM 132 N VAL A 10 4.771 5.320 1.468 1.00 0.18 N ATOM 133 CA VAL A 10 5.465 4.785 2.633 1.00 0.25 C ATOM 134 C VAL A 10 5.161 3.297 2.791 1.00 0.25 C ATOM 135 O VAL A 10 6.064 2.477 2.967 1.00 0.34 O ATOM 136 CB VAL A 10 5.088 5.556 3.921 1.00 0.40 C ATOM 137 CG1 VAL A 10 3.621 5.391 4.285 1.00 1.22 C ATOM 138 CG2 VAL A 10 5.983 5.147 5.081 1.00 1.26 C ATOM 0 H VAL A 10 4.066 6.027 1.676 1.00 0.18 H new ATOM 0 HA VAL A 10 6.536 4.912 2.474 1.00 0.25 H new ATOM 0 HB VAL A 10 5.249 6.614 3.716 1.00 0.40 H new ATOM 0 HG11 VAL A 10 3.407 5.951 5.195 1.00 1.22 H new ATOM 0 HG12 VAL A 10 3.000 5.768 3.473 1.00 1.22 H new ATOM 0 HG13 VAL A 10 3.403 4.336 4.448 1.00 1.22 H new ATOM 0 HG21 VAL A 10 5.698 5.703 5.974 1.00 1.26 H new ATOM 0 HG22 VAL A 10 5.872 4.079 5.267 1.00 1.26 H new ATOM 0 HG23 VAL A 10 7.022 5.366 4.834 1.00 1.26 H new ATOM 148 N CYS A 11 3.886 2.961 2.685 1.00 0.25 N ATOM 149 CA CYS A 11 3.427 1.591 2.785 1.00 0.33 C ATOM 150 C CYS A 11 4.026 0.728 1.680 1.00 0.31 C ATOM 151 O CYS A 11 4.678 -0.280 1.942 1.00 0.39 O ATOM 152 CB CYS A 11 1.907 1.541 2.674 1.00 0.46 C ATOM 153 SG CYS A 11 0.991 2.490 3.931 1.00 1.29 S ATOM 0 H CYS A 11 3.139 3.637 2.526 1.00 0.25 H new ATOM 0 HA CYS A 11 3.747 1.204 3.752 1.00 0.33 H new ATOM 0 HB2 CYS A 11 1.621 1.908 1.688 1.00 0.46 H new ATOM 0 HB3 CYS A 11 1.591 0.499 2.730 1.00 0.46 H new ATOM 158 N ARG A 12 3.821 1.157 0.441 1.00 0.31 N ATOM 159 CA ARG A 12 4.174 0.349 -0.725 1.00 0.38 C ATOM 160 C ARG A 12 5.674 0.219 -0.930 1.00 0.34 C ATOM 161 O ARG A 12 6.130 -0.655 -1.664 1.00 0.45 O ATOM 162 CB ARG A 12 3.473 0.850 -1.984 1.00 0.45 C ATOM 163 CG ARG A 12 3.456 2.349 -2.106 1.00 0.43 C ATOM 164 CD ARG A 12 2.546 2.812 -3.226 1.00 0.42 C ATOM 165 NE ARG A 12 2.842 2.150 -4.495 1.00 1.07 N ATOM 166 CZ ARG A 12 2.087 2.262 -5.586 1.00 1.32 C ATOM 167 NH1 ARG A 12 1.001 3.028 -5.573 1.00 1.25 N ATOM 168 NH2 ARG A 12 2.422 1.610 -6.693 1.00 2.15 N ATOM 0 H ARG A 12 3.411 2.063 0.215 1.00 0.31 H new ATOM 0 HA ARG A 12 3.812 -0.658 -0.519 1.00 0.38 H new ATOM 0 HB2 ARG A 12 3.969 0.428 -2.858 1.00 0.45 H new ATOM 0 HB3 ARG A 12 2.447 0.481 -1.990 1.00 0.45 H new ATOM 0 HG2 ARG A 12 3.125 2.787 -1.164 1.00 0.43 H new ATOM 0 HG3 ARG A 12 4.468 2.711 -2.287 1.00 0.43 H new ATOM 0 HD2 ARG A 12 1.509 2.618 -2.951 1.00 0.42 H new ATOM 0 HD3 ARG A 12 2.647 3.890 -3.350 1.00 0.42 H new ATOM 0 HE ARG A 12 3.677 1.567 -4.548 1.00 1.07 H new ATOM 0 HH11 ARG A 12 0.743 3.533 -4.725 1.00 1.25 H new ATOM 0 HH12 ARG A 12 0.425 3.111 -6.411 1.00 1.25 H new ATOM 0 HH21 ARG A 12 3.257 1.024 -6.707 1.00 2.15 H new ATOM 0 HH22 ARG A 12 1.844 1.695 -7.529 1.00 2.15 H new ATOM 182 N VAL A 13 6.440 1.077 -0.295 1.00 0.26 N ATOM 183 CA VAL A 13 7.875 1.032 -0.426 1.00 0.30 C ATOM 184 C VAL A 13 8.517 0.096 0.595 1.00 0.24 C ATOM 185 O VAL A 13 9.435 -0.650 0.258 1.00 0.40 O ATOM 186 CB VAL A 13 8.435 2.452 -0.353 1.00 0.41 C ATOM 187 CG1 VAL A 13 9.937 2.464 -0.156 1.00 1.45 C ATOM 188 CG2 VAL A 13 8.037 3.165 -1.630 1.00 1.52 C ATOM 0 H VAL A 13 6.091 1.814 0.317 1.00 0.26 H new ATOM 0 HA VAL A 13 8.126 0.613 -1.400 1.00 0.30 H new ATOM 0 HB VAL A 13 8.021 2.966 0.514 1.00 0.41 H new ATOM 0 HG11 VAL A 13 10.290 3.494 -0.110 1.00 1.45 H new ATOM 0 HG12 VAL A 13 10.186 1.953 0.774 1.00 1.45 H new ATOM 0 HG13 VAL A 13 10.417 1.953 -0.990 1.00 1.45 H new ATOM 0 HG21 VAL A 13 8.421 4.185 -1.612 1.00 1.52 H new ATOM 0 HG22 VAL A 13 8.453 2.635 -2.487 1.00 1.52 H new ATOM 0 HG23 VAL A 13 6.950 3.188 -1.710 1.00 1.52 H new ATOM 198 N ASN A 14 8.027 0.096 1.831 1.00 0.21 N ATOM 199 CA ASN A 14 8.542 -0.851 2.820 1.00 0.33 C ATOM 200 C ASN A 14 7.913 -2.218 2.599 1.00 0.35 C ATOM 201 O ASN A 14 8.488 -3.249 2.945 1.00 0.49 O ATOM 202 CB ASN A 14 8.288 -0.391 4.263 1.00 0.52 C ATOM 203 CG ASN A 14 6.866 -0.633 4.751 1.00 0.90 C ATOM 204 OD1 ASN A 14 6.551 -1.703 5.276 1.00 1.71 O ATOM 205 ND2 ASN A 14 6.005 0.360 4.608 1.00 1.17 N ATOM 0 H ASN A 14 7.295 0.721 2.168 1.00 0.21 H new ATOM 0 HA ASN A 14 9.622 -0.907 2.683 1.00 0.33 H new ATOM 0 HB2 ASN A 14 8.981 -0.909 4.926 1.00 0.52 H new ATOM 0 HB3 ASN A 14 8.510 0.673 4.338 1.00 0.52 H new ATOM 0 HD21 ASN A 14 5.045 0.254 4.937 1.00 1.17 H new ATOM 0 HD22 ASN A 14 6.300 1.232 4.169 1.00 1.17 H new ATOM 212 N ASN A 15 6.735 -2.214 1.998 1.00 0.36 N ATOM 213 CA ASN A 15 5.989 -3.427 1.755 1.00 0.45 C ATOM 214 C ASN A 15 5.335 -3.340 0.382 1.00 0.73 C ATOM 215 O ASN A 15 4.205 -2.872 0.246 1.00 1.32 O ATOM 216 CB ASN A 15 4.911 -3.607 2.818 1.00 0.82 C ATOM 217 CG ASN A 15 4.324 -5.015 2.874 1.00 1.75 C ATOM 218 OD1 ASN A 15 4.397 -5.758 1.776 1.00 2.56 O flip ATOM 219 ND2 ASN A 15 3.822 -5.441 3.913 1.00 2.27 N flip ATOM 0 H ASN A 15 6.273 -1.367 1.667 1.00 0.36 H new ATOM 0 HA ASN A 15 6.667 -4.279 1.794 1.00 0.45 H new ATOM 0 HB2 ASN A 15 5.332 -3.361 3.793 1.00 0.82 H new ATOM 0 HB3 ASN A 15 4.107 -2.896 2.629 1.00 0.82 H new ATOM 0 HD21 ASN A 15 3.780 -4.846 4.741 1.00 2.27 H new ATOM 0 HD22 ASN A 15 3.447 -6.389 3.947 1.00 2.27 H new ATOM 241 N HIS A 17 3.559 -4.867 -1.512 1.00 1.47 N ATOM 242 CA HIS A 17 2.424 -5.753 -1.696 1.00 1.83 C ATOM 243 C HIS A 17 1.394 -5.444 -0.614 1.00 1.80 C ATOM 244 O HIS A 17 0.610 -6.298 -0.200 1.00 2.36 O ATOM 245 CB HIS A 17 2.868 -7.222 -1.631 1.00 2.49 C ATOM 246 CG HIS A 17 1.793 -8.202 -1.997 1.00 3.06 C ATOM 247 ND1 HIS A 17 1.251 -9.093 -1.096 1.00 3.61 N ATOM 248 CD2 HIS A 17 1.162 -8.429 -3.171 1.00 3.81 C ATOM 249 CE1 HIS A 17 0.338 -9.826 -1.702 1.00 4.43 C ATOM 250 NE2 HIS A 17 0.263 -9.445 -2.961 1.00 4.56 N ATOM 0 HA HIS A 17 1.981 -5.592 -2.679 1.00 1.83 H new ATOM 0 HB2 HIS A 17 3.717 -7.364 -2.299 1.00 2.49 H new ATOM 0 HB3 HIS A 17 3.217 -7.441 -0.622 1.00 2.49 H new ATOM 0 HD2 HIS A 17 1.333 -7.908 -4.101 1.00 3.81 H new ATOM 0 HE1 HIS A 17 -0.250 -10.607 -1.243 1.00 4.43 H new ATOM 0 HE2 HIS A 17 -0.361 -9.840 -3.665 1.00 4.56 H new ATOM 259 N VAL A 18 1.405 -4.197 -0.161 1.00 1.42 N ATOM 260 CA VAL A 18 0.541 -3.771 0.929 1.00 1.64 C ATOM 261 C VAL A 18 -0.909 -3.700 0.462 1.00 1.68 C ATOM 262 O VAL A 18 -1.839 -3.912 1.242 1.00 2.19 O ATOM 263 CB VAL A 18 0.992 -2.409 1.504 1.00 1.79 C ATOM 264 CG1 VAL A 18 0.895 -1.306 0.458 1.00 2.51 C ATOM 265 CG2 VAL A 18 0.188 -2.053 2.746 1.00 2.52 C ATOM 0 H VAL A 18 2.005 -3.462 -0.534 1.00 1.42 H new ATOM 0 HA VAL A 18 0.617 -4.511 1.726 1.00 1.64 H new ATOM 0 HB VAL A 18 2.039 -2.500 1.791 1.00 1.79 H new ATOM 0 HG11 VAL A 18 1.219 -0.361 0.894 1.00 2.51 H new ATOM 0 HG12 VAL A 18 1.534 -1.552 -0.390 1.00 2.51 H new ATOM 0 HG13 VAL A 18 -0.137 -1.214 0.121 1.00 2.51 H new ATOM 0 HG21 VAL A 18 0.523 -1.091 3.133 1.00 2.52 H new ATOM 0 HG22 VAL A 18 -0.870 -1.993 2.490 1.00 2.52 H new ATOM 0 HG23 VAL A 18 0.334 -2.820 3.506 1.00 2.52 H new ATOM 275 N CYS A 19 -1.095 -3.427 -0.819 1.00 1.57 N ATOM 276 CA CYS A 19 -2.417 -3.429 -1.406 1.00 1.91 C ATOM 277 C CYS A 19 -2.364 -3.994 -2.822 1.00 2.65 C ATOM 278 O CYS A 19 -1.912 -3.283 -3.744 1.00 3.17 O ATOM 279 CB CYS A 19 -3.036 -2.026 -1.377 1.00 1.69 C ATOM 280 SG CYS A 19 -2.035 -0.708 -2.149 1.00 1.79 S ATOM 281 OXT CYS A 19 -2.749 -5.169 -2.997 1.00 3.23 O ATOM 0 H CYS A 19 -0.343 -3.201 -1.470 1.00 1.57 H new ATOM 0 HA CYS A 19 -3.062 -4.075 -0.810 1.00 1.91 H new ATOM 0 HB2 CYS A 19 -4.003 -2.064 -1.878 1.00 1.69 H new ATOM 0 HB3 CYS A 19 -3.226 -1.753 -0.339 1.00 1.69 H new