USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=1 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 -44:sc= 0.327 USER MOD Single : A 8 ASN : amide:sc= 1.15 K(o=1.1,f=-0.26) USER MOD Single : A 14 ASN : amide:sc= -1.63! X(o=-1.6!,f=-1.4) USER MOD Single : A 15 ASN : amide:sc= -1.37 K(o=-1.4,f=-8!) USER MOD Single : A 17 HIS : no HD1:sc= -0.0495 X(o=-0.05,f=-0.14) USER MOD ----------------------------------------------------------------- ATOM 46 N ASP A 3 -6.455 -0.489 2.211 1.00 1.60 N ATOM 47 CA ASP A 3 -6.196 -0.384 0.775 1.00 1.40 C ATOM 48 C ASP A 3 -5.713 1.012 0.419 1.00 0.92 C ATOM 49 O ASP A 3 -5.362 1.299 -0.724 1.00 1.08 O ATOM 50 CB ASP A 3 -7.456 -0.724 -0.034 1.00 2.20 C ATOM 51 CG ASP A 3 -8.468 0.409 -0.057 1.00 3.14 C ATOM 52 OD1 ASP A 3 -9.048 0.726 1.004 1.00 3.82 O ATOM 53 OD2 ASP A 3 -8.699 0.987 -1.143 1.00 3.65 O ATOM 0 HA ASP A 3 -5.416 -1.102 0.522 1.00 1.40 H new ATOM 0 HB2 ASP A 3 -7.170 -0.969 -1.057 1.00 2.20 H new ATOM 0 HB3 ASP A 3 -7.924 -1.613 0.388 1.00 2.20 H new ATOM 58 N GLU A 4 -5.683 1.858 1.426 1.00 0.75 N ATOM 59 CA GLU A 4 -5.241 3.238 1.282 1.00 0.68 C ATOM 60 C GLU A 4 -3.728 3.305 1.105 1.00 0.52 C ATOM 61 O GLU A 4 -3.201 4.254 0.530 1.00 0.55 O ATOM 62 CB GLU A 4 -5.637 4.044 2.521 1.00 1.18 C ATOM 63 CG GLU A 4 -5.005 3.516 3.801 1.00 1.84 C ATOM 64 CD GLU A 4 -5.322 4.361 5.014 1.00 2.45 C ATOM 65 OE1 GLU A 4 -4.653 5.396 5.212 1.00 2.93 O ATOM 66 OE2 GLU A 4 -6.221 3.978 5.790 1.00 2.94 O ATOM 0 H GLU A 4 -5.965 1.611 2.375 1.00 0.75 H new ATOM 0 HA GLU A 4 -5.721 3.659 0.398 1.00 0.68 H new ATOM 0 HB2 GLU A 4 -5.344 5.084 2.380 1.00 1.18 H new ATOM 0 HB3 GLU A 4 -6.722 4.030 2.625 1.00 1.18 H new ATOM 0 HG2 GLU A 4 -5.350 2.497 3.976 1.00 1.84 H new ATOM 0 HG3 GLU A 4 -3.924 3.468 3.672 1.00 1.84 H new ATOM 73 N CYS A 5 -3.039 2.277 1.584 1.00 0.49 N ATOM 74 CA CYS A 5 -1.587 2.279 1.640 1.00 0.48 C ATOM 75 C CYS A 5 -0.949 2.327 0.252 1.00 0.36 C ATOM 76 O CYS A 5 0.236 2.615 0.123 1.00 0.39 O ATOM 77 CB CYS A 5 -1.096 1.062 2.418 1.00 0.63 C ATOM 78 SG CYS A 5 -0.629 1.432 4.141 1.00 1.15 S ATOM 0 H CYS A 5 -3.470 1.425 1.942 1.00 0.49 H new ATOM 0 HA CYS A 5 -1.279 3.188 2.157 1.00 0.48 H new ATOM 0 HB2 CYS A 5 -1.878 0.302 2.418 1.00 0.63 H new ATOM 0 HB3 CYS A 5 -0.236 0.635 1.902 1.00 0.63 H new ATOM 83 N CYS A 6 -1.730 2.060 -0.778 1.00 0.32 N ATOM 84 CA CYS A 6 -1.251 2.174 -2.148 1.00 0.36 C ATOM 85 C CYS A 6 -0.998 3.637 -2.509 1.00 0.27 C ATOM 86 O CYS A 6 -0.028 3.961 -3.191 1.00 0.38 O ATOM 87 CB CYS A 6 -2.277 1.573 -3.099 1.00 0.47 C ATOM 88 SG CYS A 6 -1.806 1.634 -4.859 1.00 1.33 S ATOM 0 H CYS A 6 -2.702 1.762 -0.694 1.00 0.32 H new ATOM 0 HA CYS A 6 -0.311 1.630 -2.238 1.00 0.36 H new ATOM 0 HB2 CYS A 6 -2.449 0.534 -2.818 1.00 0.47 H new ATOM 0 HB3 CYS A 6 -3.223 2.098 -2.971 1.00 0.47 H new ATOM 93 N SER A 7 -1.861 4.524 -2.022 1.00 0.20 N ATOM 94 CA SER A 7 -1.717 5.952 -2.277 1.00 0.28 C ATOM 95 C SER A 7 -0.719 6.556 -1.290 1.00 0.27 C ATOM 96 O SER A 7 -0.497 7.767 -1.255 1.00 0.47 O ATOM 97 CB SER A 7 -3.082 6.646 -2.167 1.00 0.39 C ATOM 98 OG SER A 7 -3.018 7.992 -2.607 1.00 1.24 O ATOM 0 H SER A 7 -2.668 4.278 -1.448 1.00 0.20 H new ATOM 0 HA SER A 7 -1.338 6.102 -3.288 1.00 0.28 H new ATOM 0 HB2 SER A 7 -3.816 6.102 -2.761 1.00 0.39 H new ATOM 0 HB3 SER A 7 -3.424 6.616 -1.132 1.00 0.39 H new ATOM 0 HG SER A 7 -2.217 8.419 -2.237 1.00 1.24 H new ATOM 104 N ASN A 8 -0.120 5.686 -0.494 1.00 0.16 N ATOM 105 CA ASN A 8 0.860 6.079 0.502 1.00 0.16 C ATOM 106 C ASN A 8 2.197 5.468 0.161 1.00 0.14 C ATOM 107 O ASN A 8 2.398 4.267 0.333 1.00 0.18 O ATOM 108 CB ASN A 8 0.436 5.591 1.875 1.00 0.19 C ATOM 109 CG ASN A 8 -0.731 6.374 2.435 1.00 0.27 C ATOM 110 OD1 ASN A 8 -0.551 7.287 3.240 1.00 0.43 O ATOM 111 ND2 ASN A 8 -1.930 6.046 1.991 1.00 0.32 N ATOM 0 H ASN A 8 -0.301 4.683 -0.522 1.00 0.16 H new ATOM 0 HA ASN A 8 0.935 7.166 0.510 1.00 0.16 H new ATOM 0 HB2 ASN A 8 0.166 4.537 1.815 1.00 0.19 H new ATOM 0 HB3 ASN A 8 1.281 5.665 2.560 1.00 0.19 H new ATOM 0 HD21 ASN A 8 -2.751 6.557 2.315 1.00 0.32 H new ATOM 0 HD22 ASN A 8 -2.035 5.282 1.323 1.00 0.32 H new ATOM 118 N PRO A 9 3.143 6.275 -0.300 1.00 0.18 N ATOM 119 CA PRO A 9 4.420 5.764 -0.763 1.00 0.22 C ATOM 120 C PRO A 9 5.193 5.074 0.350 1.00 0.22 C ATOM 121 O PRO A 9 6.040 4.234 0.095 1.00 0.34 O ATOM 122 CB PRO A 9 5.151 7.011 -1.262 1.00 0.30 C ATOM 123 CG PRO A 9 4.500 8.142 -0.553 1.00 0.67 C ATOM 124 CD PRO A 9 3.065 7.741 -0.393 1.00 0.29 C ATOM 0 HA PRO A 9 4.307 5.003 -1.535 1.00 0.22 H new ATOM 0 HB2 PRO A 9 6.216 6.962 -1.035 1.00 0.30 H new ATOM 0 HB3 PRO A 9 5.060 7.117 -2.343 1.00 0.30 H new ATOM 0 HG2 PRO A 9 4.968 8.320 0.415 1.00 0.67 H new ATOM 0 HG3 PRO A 9 4.588 9.066 -1.124 1.00 0.67 H new ATOM 0 HD2 PRO A 9 2.620 8.180 0.500 1.00 0.29 H new ATOM 0 HD3 PRO A 9 2.459 8.061 -1.241 1.00 0.29 H new ATOM 132 N VAL A 10 4.850 5.383 1.588 1.00 0.18 N ATOM 133 CA VAL A 10 5.557 4.811 2.721 1.00 0.25 C ATOM 134 C VAL A 10 5.158 3.349 2.889 1.00 0.25 C ATOM 135 O VAL A 10 5.957 2.510 3.304 1.00 0.34 O ATOM 136 CB VAL A 10 5.274 5.590 4.022 1.00 0.40 C ATOM 137 CG1 VAL A 10 6.069 5.014 5.181 1.00 1.22 C ATOM 138 CG2 VAL A 10 5.594 7.067 3.837 1.00 1.26 C ATOM 0 H VAL A 10 4.093 6.021 1.834 1.00 0.18 H new ATOM 0 HA VAL A 10 6.626 4.880 2.522 1.00 0.25 H new ATOM 0 HB VAL A 10 4.214 5.491 4.255 1.00 0.40 H new ATOM 0 HG11 VAL A 10 5.853 5.580 6.087 1.00 1.22 H new ATOM 0 HG12 VAL A 10 5.791 3.971 5.330 1.00 1.22 H new ATOM 0 HG13 VAL A 10 7.134 5.078 4.959 1.00 1.22 H new ATOM 0 HG21 VAL A 10 5.389 7.603 4.764 1.00 1.26 H new ATOM 0 HG22 VAL A 10 6.646 7.182 3.577 1.00 1.26 H new ATOM 0 HG23 VAL A 10 4.976 7.476 3.037 1.00 1.26 H new ATOM 148 N CYS A 11 3.924 3.043 2.524 1.00 0.25 N ATOM 149 CA CYS A 11 3.438 1.687 2.584 1.00 0.33 C ATOM 150 C CYS A 11 3.996 0.866 1.428 1.00 0.31 C ATOM 151 O CYS A 11 4.659 -0.145 1.644 1.00 0.39 O ATOM 152 CB CYS A 11 1.919 1.669 2.539 1.00 0.46 C ATOM 153 SG CYS A 11 1.098 2.484 3.946 1.00 1.29 S ATOM 0 H CYS A 11 3.244 3.722 2.183 1.00 0.25 H new ATOM 0 HA CYS A 11 3.773 1.246 3.523 1.00 0.33 H new ATOM 0 HB2 CYS A 11 1.592 2.151 1.618 1.00 0.46 H new ATOM 0 HB3 CYS A 11 1.584 0.633 2.493 1.00 0.46 H new ATOM 158 N ARG A 12 3.763 1.332 0.202 1.00 0.31 N ATOM 159 CA ARG A 12 4.123 0.569 -0.993 1.00 0.38 C ATOM 160 C ARG A 12 5.622 0.348 -1.125 1.00 0.34 C ATOM 161 O ARG A 12 6.065 -0.535 -1.861 1.00 0.45 O ATOM 162 CB ARG A 12 3.557 1.225 -2.246 1.00 0.45 C ATOM 163 CG ARG A 12 3.845 2.693 -2.328 1.00 0.43 C ATOM 164 CD ARG A 12 3.158 3.336 -3.524 1.00 0.42 C ATOM 165 NE ARG A 12 3.067 2.421 -4.660 1.00 1.07 N ATOM 166 CZ ARG A 12 3.593 2.637 -5.864 1.00 1.32 C ATOM 167 NH1 ARG A 12 4.241 3.766 -6.135 1.00 1.25 N ATOM 168 NH2 ARG A 12 3.453 1.715 -6.808 1.00 2.15 N ATOM 0 H ARG A 12 3.327 2.234 0.010 1.00 0.31 H new ATOM 0 HA ARG A 12 3.673 -0.417 -0.880 1.00 0.38 H new ATOM 0 HB2 ARG A 12 3.971 0.731 -3.125 1.00 0.45 H new ATOM 0 HB3 ARG A 12 2.478 1.071 -2.272 1.00 0.45 H new ATOM 0 HG2 ARG A 12 3.512 3.181 -1.412 1.00 0.43 H new ATOM 0 HG3 ARG A 12 4.921 2.849 -2.399 1.00 0.43 H new ATOM 0 HD2 ARG A 12 2.157 3.658 -3.237 1.00 0.42 H new ATOM 0 HD3 ARG A 12 3.708 4.229 -3.821 1.00 0.42 H new ATOM 0 HE ARG A 12 2.560 1.547 -4.519 1.00 1.07 H new ATOM 0 HH11 ARG A 12 4.341 4.482 -5.415 1.00 1.25 H new ATOM 0 HH12 ARG A 12 4.638 3.916 -7.062 1.00 1.25 H new ATOM 0 HH21 ARG A 12 2.947 0.852 -6.607 1.00 2.15 H new ATOM 0 HH22 ARG A 12 3.851 1.869 -7.734 1.00 2.15 H new ATOM 182 N VAL A 13 6.397 1.155 -0.431 1.00 0.26 N ATOM 183 CA VAL A 13 7.833 1.034 -0.454 1.00 0.30 C ATOM 184 C VAL A 13 8.354 0.092 0.631 1.00 0.24 C ATOM 185 O VAL A 13 9.315 -0.643 0.406 1.00 0.40 O ATOM 186 CB VAL A 13 8.450 2.430 -0.354 1.00 0.41 C ATOM 187 CG1 VAL A 13 9.946 2.374 -0.125 1.00 1.45 C ATOM 188 CG2 VAL A 13 8.111 3.178 -1.628 1.00 1.52 C ATOM 0 H VAL A 13 6.048 1.909 0.161 1.00 0.26 H new ATOM 0 HA VAL A 13 8.134 0.580 -1.398 1.00 0.30 H new ATOM 0 HB VAL A 13 8.037 2.952 0.509 1.00 0.41 H new ATOM 0 HG11 VAL A 13 10.342 3.387 -0.060 1.00 1.45 H new ATOM 0 HG12 VAL A 13 10.152 1.844 0.805 1.00 1.45 H new ATOM 0 HG13 VAL A 13 10.422 1.851 -0.954 1.00 1.45 H new ATOM 0 HG21 VAL A 13 8.539 4.180 -1.586 1.00 1.52 H new ATOM 0 HG22 VAL A 13 8.522 2.643 -2.484 1.00 1.52 H new ATOM 0 HG23 VAL A 13 7.028 3.250 -1.731 1.00 1.52 H new ATOM 198 N ASN A 14 7.715 0.085 1.798 1.00 0.21 N ATOM 199 CA ASN A 14 8.154 -0.806 2.869 1.00 0.33 C ATOM 200 C ASN A 14 7.625 -2.212 2.628 1.00 0.35 C ATOM 201 O ASN A 14 8.263 -3.198 3.005 1.00 0.49 O ATOM 202 CB ASN A 14 7.729 -0.306 4.261 1.00 0.52 C ATOM 203 CG ASN A 14 6.361 -0.799 4.705 1.00 0.90 C ATOM 204 OD1 ASN A 14 6.233 -1.867 5.304 1.00 1.71 O ATOM 205 ND2 ASN A 14 5.333 -0.019 4.435 1.00 1.17 N ATOM 0 H ASN A 14 6.911 0.671 2.024 1.00 0.21 H new ATOM 0 HA ASN A 14 9.244 -0.819 2.854 1.00 0.33 H new ATOM 0 HB2 ASN A 14 8.473 -0.623 4.992 1.00 0.52 H new ATOM 0 HB3 ASN A 14 7.728 0.784 4.259 1.00 0.52 H new ATOM 0 HD21 ASN A 14 4.394 -0.294 4.724 1.00 1.17 H new ATOM 0 HD22 ASN A 14 5.476 0.859 3.937 1.00 1.17 H new ATOM 212 N ASN A 15 6.459 -2.304 2.002 1.00 0.36 N ATOM 213 CA ASN A 15 5.892 -3.565 1.646 1.00 0.45 C ATOM 214 C ASN A 15 6.476 -4.023 0.313 1.00 0.73 C ATOM 215 O ASN A 15 7.046 -3.226 -0.439 1.00 1.32 O ATOM 216 CB ASN A 15 4.350 -3.440 1.625 1.00 0.82 C ATOM 217 CG ASN A 15 3.735 -2.751 0.403 1.00 1.75 C ATOM 218 OD1 ASN A 15 4.238 -2.820 -0.716 1.00 2.56 O ATOM 219 ND2 ASN A 15 2.603 -2.096 0.619 1.00 2.27 N ATOM 0 H ASN A 15 5.893 -1.499 1.734 1.00 0.36 H new ATOM 0 HA ASN A 15 6.142 -4.330 2.381 1.00 0.45 H new ATOM 0 HB2 ASN A 15 3.926 -4.441 1.701 1.00 0.82 H new ATOM 0 HB3 ASN A 15 4.040 -2.894 2.516 1.00 0.82 H new ATOM 0 HD21 ASN A 15 2.126 -1.633 -0.155 1.00 2.27 H new ATOM 0 HD22 ASN A 15 2.209 -2.055 1.559 1.00 2.27 H new ATOM 241 N HIS A 17 5.897 -4.294 -2.616 1.00 1.47 N ATOM 242 CA HIS A 17 5.199 -3.768 -3.785 1.00 1.83 C ATOM 243 C HIS A 17 3.819 -4.407 -3.920 1.00 1.80 C ATOM 244 O HIS A 17 3.499 -5.030 -4.932 1.00 2.36 O ATOM 245 CB HIS A 17 6.029 -3.987 -5.059 1.00 2.49 C ATOM 246 CG HIS A 17 5.509 -3.250 -6.258 1.00 3.06 C ATOM 247 ND1 HIS A 17 4.911 -3.877 -7.329 1.00 3.61 N ATOM 248 CD2 HIS A 17 5.510 -1.929 -6.553 1.00 3.81 C ATOM 249 CE1 HIS A 17 4.570 -2.975 -8.229 1.00 4.43 C ATOM 250 NE2 HIS A 17 4.922 -1.784 -7.783 1.00 4.56 N ATOM 0 HA HIS A 17 5.066 -2.695 -3.649 1.00 1.83 H new ATOM 0 HB2 HIS A 17 7.056 -3.674 -4.870 1.00 2.49 H new ATOM 0 HB3 HIS A 17 6.057 -5.053 -5.284 1.00 2.49 H new ATOM 0 HD2 HIS A 17 5.902 -1.136 -5.934 1.00 3.81 H new ATOM 0 HE1 HIS A 17 4.084 -3.177 -9.172 1.00 4.43 H new ATOM 0 HE2 HIS A 17 4.780 -0.901 -8.273 1.00 4.56 H new ATOM 259 N VAL A 18 3.011 -4.260 -2.880 1.00 1.42 N ATOM 260 CA VAL A 18 1.642 -4.758 -2.904 1.00 1.64 C ATOM 261 C VAL A 18 0.791 -3.915 -3.854 1.00 1.68 C ATOM 262 O VAL A 18 -0.131 -4.417 -4.502 1.00 2.19 O ATOM 263 CB VAL A 18 1.019 -4.761 -1.488 1.00 1.79 C ATOM 264 CG1 VAL A 18 -0.419 -5.262 -1.520 1.00 2.51 C ATOM 265 CG2 VAL A 18 1.855 -5.610 -0.542 1.00 2.52 C ATOM 0 H VAL A 18 3.279 -3.801 -2.010 1.00 1.42 H new ATOM 0 HA VAL A 18 1.665 -5.787 -3.262 1.00 1.64 H new ATOM 0 HB VAL A 18 1.010 -3.734 -1.123 1.00 1.79 H new ATOM 0 HG11 VAL A 18 -0.830 -5.253 -0.511 1.00 2.51 H new ATOM 0 HG12 VAL A 18 -1.016 -4.613 -2.161 1.00 2.51 H new ATOM 0 HG13 VAL A 18 -0.441 -6.279 -1.912 1.00 2.51 H new ATOM 0 HG21 VAL A 18 1.403 -5.602 0.450 1.00 2.52 H new ATOM 0 HG22 VAL A 18 1.897 -6.634 -0.913 1.00 2.52 H new ATOM 0 HG23 VAL A 18 2.865 -5.203 -0.484 1.00 2.52 H new ATOM 275 N CYS A 19 1.120 -2.635 -3.946 1.00 1.57 N ATOM 276 CA CYS A 19 0.456 -1.737 -4.875 1.00 1.91 C ATOM 277 C CYS A 19 1.396 -0.596 -5.237 1.00 2.65 C ATOM 278 O CYS A 19 2.029 -0.658 -6.313 1.00 3.17 O ATOM 279 CB CYS A 19 -0.843 -1.192 -4.272 1.00 1.69 C ATOM 280 SG CYS A 19 -1.904 -0.301 -5.461 1.00 1.79 S ATOM 281 OXT CYS A 19 1.528 0.335 -4.427 1.00 3.23 O ATOM 0 H CYS A 19 1.848 -2.194 -3.384 1.00 1.57 H new ATOM 0 HA CYS A 19 0.198 -2.290 -5.778 1.00 1.91 H new ATOM 0 HB2 CYS A 19 -1.409 -2.021 -3.847 1.00 1.69 H new ATOM 0 HB3 CYS A 19 -0.595 -0.521 -3.450 1.00 1.69 H new