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 -50:sc= 0.382 USER MOD Single : A 8 ASN :FLIP amide:sc= -0.405 F(o=-1.8!,f=-0.4) USER MOD Single : A 14 ASN : amide:sc= -0.161 X(o=-0.16,f=-0.43) USER MOD Single : A 15 ASN : amide:sc= -5.02! C(o=-5!,f=-7.6!) USER MOD Single : A 17 HIS : no HD1:sc= -0.0503 X(o=-0.05,f=-0.42) USER MOD ----------------------------------------------------------------- ATOM 46 N ASP A 3 -6.689 -1.661 -0.630 1.00 1.60 N ATOM 47 CA ASP A 3 -5.284 -1.265 -0.612 1.00 1.40 C ATOM 48 C ASP A 3 -5.150 0.242 -0.451 1.00 0.92 C ATOM 49 O ASP A 3 -4.693 0.937 -1.358 1.00 1.08 O ATOM 50 CB ASP A 3 -4.580 -1.705 -1.900 1.00 2.20 C ATOM 51 CG ASP A 3 -4.676 -3.197 -2.146 1.00 3.14 C ATOM 52 OD1 ASP A 3 -5.669 -3.639 -2.763 1.00 3.82 O ATOM 53 OD2 ASP A 3 -3.768 -3.938 -1.727 1.00 3.65 O ATOM 0 HA ASP A 3 -4.812 -1.757 0.238 1.00 1.40 H new ATOM 0 HB2 ASP A 3 -5.016 -1.174 -2.746 1.00 2.20 H new ATOM 0 HB3 ASP A 3 -3.530 -1.417 -1.850 1.00 2.20 H new ATOM 58 N GLU A 4 -5.533 0.739 0.711 1.00 0.75 N ATOM 59 CA GLU A 4 -5.487 2.168 0.983 1.00 0.68 C ATOM 60 C GLU A 4 -4.044 2.654 1.036 1.00 0.52 C ATOM 61 O GLU A 4 -3.728 3.760 0.598 1.00 0.55 O ATOM 62 CB GLU A 4 -6.195 2.485 2.301 1.00 1.18 C ATOM 63 CG GLU A 4 -7.636 2.005 2.345 1.00 1.84 C ATOM 64 CD GLU A 4 -8.461 2.536 1.193 1.00 2.45 C ATOM 65 OE1 GLU A 4 -9.002 3.654 1.304 1.00 2.93 O ATOM 66 OE2 GLU A 4 -8.581 1.832 0.171 1.00 2.94 O ATOM 0 H GLU A 4 -5.881 0.174 1.485 1.00 0.75 H new ATOM 0 HA GLU A 4 -6.002 2.687 0.175 1.00 0.68 H new ATOM 0 HB2 GLU A 4 -5.642 2.026 3.121 1.00 1.18 H new ATOM 0 HB3 GLU A 4 -6.174 3.562 2.466 1.00 1.18 H new ATOM 0 HG2 GLU A 4 -7.653 0.915 2.327 1.00 1.84 H new ATOM 0 HG3 GLU A 4 -8.090 2.316 3.286 1.00 1.84 H new ATOM 73 N CYS A 5 -3.167 1.797 1.540 1.00 0.49 N ATOM 74 CA CYS A 5 -1.758 2.133 1.686 1.00 0.48 C ATOM 75 C CYS A 5 -1.051 2.218 0.332 1.00 0.36 C ATOM 76 O CYS A 5 0.093 2.660 0.252 1.00 0.39 O ATOM 77 CB CYS A 5 -1.062 1.114 2.586 1.00 0.63 C ATOM 78 SG CYS A 5 -0.632 1.746 4.244 1.00 1.15 S ATOM 0 H CYS A 5 -3.409 0.858 1.856 1.00 0.49 H new ATOM 0 HA CYS A 5 -1.700 3.118 2.149 1.00 0.48 H new ATOM 0 HB2 CYS A 5 -1.709 0.244 2.698 1.00 0.63 H new ATOM 0 HB3 CYS A 5 -0.152 0.773 2.093 1.00 0.63 H new ATOM 83 N CYS A 6 -1.730 1.808 -0.730 1.00 0.32 N ATOM 84 CA CYS A 6 -1.184 1.930 -2.076 1.00 0.36 C ATOM 85 C CYS A 6 -1.010 3.398 -2.451 1.00 0.27 C ATOM 86 O CYS A 6 -0.085 3.756 -3.174 1.00 0.38 O ATOM 87 CB CYS A 6 -2.102 1.244 -3.085 1.00 0.47 C ATOM 88 SG CYS A 6 -1.523 1.343 -4.810 1.00 1.33 S ATOM 0 H CYS A 6 -2.659 1.388 -0.687 1.00 0.32 H new ATOM 0 HA CYS A 6 -0.209 1.444 -2.095 1.00 0.36 H new ATOM 0 HB2 CYS A 6 -2.207 0.195 -2.809 1.00 0.47 H new ATOM 0 HB3 CYS A 6 -3.094 1.692 -3.020 1.00 0.47 H new ATOM 93 N SER A 7 -1.882 4.251 -1.925 1.00 0.20 N ATOM 94 CA SER A 7 -1.831 5.678 -2.219 1.00 0.28 C ATOM 95 C SER A 7 -0.879 6.371 -1.243 1.00 0.27 C ATOM 96 O SER A 7 -0.938 7.584 -1.035 1.00 0.47 O ATOM 97 CB SER A 7 -3.240 6.280 -2.132 1.00 0.39 C ATOM 98 OG SER A 7 -3.272 7.617 -2.609 1.00 1.24 O ATOM 0 H SER A 7 -2.634 3.978 -1.292 1.00 0.20 H new ATOM 0 HA SER A 7 -1.457 5.829 -3.232 1.00 0.28 H new ATOM 0 HB2 SER A 7 -3.932 5.670 -2.712 1.00 0.39 H new ATOM 0 HB3 SER A 7 -3.583 6.255 -1.098 1.00 0.39 H new ATOM 0 HG SER A 7 -2.556 8.133 -2.183 1.00 1.24 H new ATOM 104 N ASN A 8 0.001 5.574 -0.651 1.00 0.16 N ATOM 105 CA ASN A 8 0.952 6.050 0.338 1.00 0.16 C ATOM 106 C ASN A 8 2.333 5.523 0.006 1.00 0.14 C ATOM 107 O ASN A 8 2.587 4.324 0.135 1.00 0.18 O ATOM 108 CB ASN A 8 0.572 5.546 1.720 1.00 0.19 C ATOM 109 CG ASN A 8 -0.747 6.101 2.223 1.00 0.27 C ATOM 110 OD1 ASN A 8 -1.842 5.455 1.860 1.00 0.43 O flip ATOM 111 ND2 ASN A 8 -0.781 7.111 2.925 1.00 0.32 N flip ATOM 0 H ASN A 8 0.073 4.575 -0.846 1.00 0.16 H new ATOM 0 HA ASN A 8 0.945 7.140 0.328 1.00 0.16 H new ATOM 0 HB2 ASN A 8 0.515 4.458 1.699 1.00 0.19 H new ATOM 0 HB3 ASN A 8 1.361 5.810 2.424 1.00 0.19 H new ATOM 0 HD21 ASN A 8 0.086 7.581 3.184 1.00 0.32 H new ATOM 0 HD22 ASN A 8 -1.676 7.478 3.248 1.00 0.32 H new ATOM 118 N PRO A 9 3.254 6.394 -0.400 1.00 0.18 N ATOM 119 CA PRO A 9 4.590 5.975 -0.816 1.00 0.22 C ATOM 120 C PRO A 9 5.395 5.374 0.329 1.00 0.22 C ATOM 121 O PRO A 9 6.420 4.741 0.107 1.00 0.34 O ATOM 122 CB PRO A 9 5.231 7.274 -1.312 1.00 0.30 C ATOM 123 CG PRO A 9 4.498 8.347 -0.594 1.00 0.67 C ATOM 124 CD PRO A 9 3.085 7.855 -0.488 1.00 0.29 C ATOM 0 HA PRO A 9 4.556 5.190 -1.571 1.00 0.22 H new ATOM 0 HB2 PRO A 9 6.297 7.302 -1.087 1.00 0.30 H new ATOM 0 HB3 PRO A 9 5.131 7.379 -2.392 1.00 0.30 H new ATOM 0 HG2 PRO A 9 4.928 8.526 0.392 1.00 0.67 H new ATOM 0 HG3 PRO A 9 4.547 9.290 -1.139 1.00 0.67 H new ATOM 0 HD2 PRO A 9 2.581 8.258 0.391 1.00 0.29 H new ATOM 0 HD3 PRO A 9 2.491 8.142 -1.355 1.00 0.29 H new ATOM 132 N VAL A 10 4.914 5.567 1.548 1.00 0.18 N ATOM 133 CA VAL A 10 5.572 5.026 2.729 1.00 0.25 C ATOM 134 C VAL A 10 5.141 3.577 2.960 1.00 0.25 C ATOM 135 O VAL A 10 5.912 2.747 3.445 1.00 0.34 O ATOM 136 CB VAL A 10 5.254 5.869 3.981 1.00 0.40 C ATOM 137 CG1 VAL A 10 6.077 5.407 5.172 1.00 1.22 C ATOM 138 CG2 VAL A 10 5.492 7.346 3.703 1.00 1.26 C ATOM 0 H VAL A 10 4.066 6.097 1.746 1.00 0.18 H new ATOM 0 HA VAL A 10 6.648 5.060 2.555 1.00 0.25 H new ATOM 0 HB VAL A 10 4.201 5.729 4.226 1.00 0.40 H new ATOM 0 HG11 VAL A 10 5.834 6.018 6.041 1.00 1.22 H new ATOM 0 HG12 VAL A 10 5.851 4.363 5.387 1.00 1.22 H new ATOM 0 HG13 VAL A 10 7.138 5.509 4.943 1.00 1.22 H new ATOM 0 HG21 VAL A 10 5.263 7.926 4.597 1.00 1.26 H new ATOM 0 HG22 VAL A 10 6.535 7.501 3.428 1.00 1.26 H new ATOM 0 HG23 VAL A 10 4.849 7.671 2.885 1.00 1.26 H new ATOM 148 N CYS A 11 3.914 3.262 2.593 1.00 0.25 N ATOM 149 CA CYS A 11 3.438 1.906 2.707 1.00 0.33 C ATOM 150 C CYS A 11 4.016 1.049 1.589 1.00 0.31 C ATOM 151 O CYS A 11 4.583 -0.014 1.836 1.00 0.39 O ATOM 152 CB CYS A 11 1.921 1.869 2.638 1.00 0.46 C ATOM 153 SG CYS A 11 1.063 2.821 3.931 1.00 1.29 S ATOM 0 H CYS A 11 3.236 3.925 2.216 1.00 0.25 H new ATOM 0 HA CYS A 11 3.762 1.510 3.669 1.00 0.33 H new ATOM 0 HB2 CYS A 11 1.608 2.246 1.664 1.00 0.46 H new ATOM 0 HB3 CYS A 11 1.596 0.830 2.698 1.00 0.46 H new ATOM 158 N ARG A 12 3.895 1.532 0.356 1.00 0.31 N ATOM 159 CA ARG A 12 4.278 0.736 -0.802 1.00 0.38 C ATOM 160 C ARG A 12 5.779 0.561 -0.929 1.00 0.34 C ATOM 161 O ARG A 12 6.243 -0.313 -1.656 1.00 0.45 O ATOM 162 CB ARG A 12 3.680 1.290 -2.089 1.00 0.45 C ATOM 163 CG ARG A 12 3.851 2.771 -2.223 1.00 0.43 C ATOM 164 CD ARG A 12 3.120 3.312 -3.437 1.00 0.42 C ATOM 165 NE ARG A 12 3.499 4.691 -3.735 1.00 1.07 N ATOM 166 CZ ARG A 12 2.753 5.540 -4.440 1.00 1.32 C ATOM 167 NH1 ARG A 12 1.561 5.172 -4.886 1.00 1.25 N ATOM 168 NH2 ARG A 12 3.203 6.760 -4.695 1.00 2.15 N ATOM 0 H ARG A 12 3.538 2.462 0.135 1.00 0.31 H new ATOM 0 HA ARG A 12 3.860 -0.257 -0.635 1.00 0.38 H new ATOM 0 HB2 ARG A 12 4.147 0.797 -2.942 1.00 0.45 H new ATOM 0 HB3 ARG A 12 2.618 1.048 -2.123 1.00 0.45 H new ATOM 0 HG2 ARG A 12 3.479 3.263 -1.325 1.00 0.43 H new ATOM 0 HG3 ARG A 12 4.912 3.009 -2.301 1.00 0.43 H new ATOM 0 HD2 ARG A 12 3.335 2.682 -4.300 1.00 0.42 H new ATOM 0 HD3 ARG A 12 2.045 3.261 -3.265 1.00 0.42 H new ATOM 0 HE ARG A 12 4.394 5.026 -3.380 1.00 1.07 H new ATOM 0 HH11 ARG A 12 1.210 4.234 -4.690 1.00 1.25 H new ATOM 0 HH12 ARG A 12 0.994 5.826 -5.425 1.00 1.25 H new ATOM 0 HH21 ARG A 12 4.119 7.048 -4.352 1.00 2.15 H new ATOM 0 HH22 ARG A 12 2.633 7.411 -5.235 1.00 2.15 H new ATOM 182 N VAL A 13 6.535 1.390 -0.239 1.00 0.26 N ATOM 183 CA VAL A 13 7.972 1.253 -0.218 1.00 0.30 C ATOM 184 C VAL A 13 8.383 0.055 0.643 1.00 0.24 C ATOM 185 O VAL A 13 9.309 -0.679 0.292 1.00 0.40 O ATOM 186 CB VAL A 13 8.624 2.537 0.315 1.00 0.41 C ATOM 187 CG1 VAL A 13 8.129 2.825 1.708 1.00 1.45 C ATOM 188 CG2 VAL A 13 10.126 2.434 0.306 1.00 1.52 C ATOM 0 H VAL A 13 6.175 2.167 0.315 1.00 0.26 H new ATOM 0 HA VAL A 13 8.317 1.083 -1.238 1.00 0.30 H new ATOM 0 HB VAL A 13 8.343 3.359 -0.344 1.00 0.41 H new ATOM 0 HG11 VAL A 13 8.596 3.737 2.079 1.00 1.45 H new ATOM 0 HG12 VAL A 13 7.047 2.953 1.690 1.00 1.45 H new ATOM 0 HG13 VAL A 13 8.385 1.993 2.364 1.00 1.45 H new ATOM 0 HG21 VAL A 13 10.556 3.359 0.689 1.00 1.52 H new ATOM 0 HG22 VAL A 13 10.437 1.601 0.936 1.00 1.52 H new ATOM 0 HG23 VAL A 13 10.473 2.267 -0.714 1.00 1.52 H new ATOM 198 N ASN A 14 7.689 -0.157 1.765 1.00 0.21 N ATOM 199 CA ASN A 14 8.042 -1.260 2.653 1.00 0.33 C ATOM 200 C ASN A 14 7.333 -2.550 2.252 1.00 0.35 C ATOM 201 O ASN A 14 7.895 -3.635 2.397 1.00 0.49 O ATOM 202 CB ASN A 14 7.756 -0.932 4.127 1.00 0.52 C ATOM 203 CG ASN A 14 6.280 -0.921 4.487 1.00 0.90 C ATOM 204 OD1 ASN A 14 5.681 -1.965 4.755 1.00 1.71 O ATOM 205 ND2 ASN A 14 5.692 0.259 4.536 1.00 1.17 N ATOM 0 H ASN A 14 6.898 0.408 2.072 1.00 0.21 H new ATOM 0 HA ASN A 14 9.117 -1.409 2.547 1.00 0.33 H new ATOM 0 HB2 ASN A 14 8.266 -1.662 4.756 1.00 0.52 H new ATOM 0 HB3 ASN A 14 8.183 0.044 4.360 1.00 0.52 H new ATOM 0 HD21 ASN A 14 4.710 0.329 4.802 1.00 1.17 H new ATOM 0 HD22 ASN A 14 6.220 1.102 4.307 1.00 1.17 H new ATOM 212 N ASN A 15 6.103 -2.446 1.757 1.00 0.36 N ATOM 213 CA ASN A 15 5.367 -3.604 1.331 1.00 0.45 C ATOM 214 C ASN A 15 5.806 -4.019 -0.068 1.00 0.73 C ATOM 215 O ASN A 15 6.124 -3.193 -0.923 1.00 1.32 O ATOM 216 CB ASN A 15 3.851 -3.338 1.433 1.00 0.82 C ATOM 217 CG ASN A 15 3.226 -2.490 0.322 1.00 1.75 C ATOM 218 OD1 ASN A 15 3.599 -2.555 -0.846 1.00 2.56 O ATOM 219 ND2 ASN A 15 2.231 -1.697 0.687 1.00 2.27 N ATOM 0 H ASN A 15 5.605 -1.563 1.646 1.00 0.36 H new ATOM 0 HA ASN A 15 5.584 -4.444 1.991 1.00 0.45 H new ATOM 0 HB2 ASN A 15 3.338 -4.299 1.457 1.00 0.82 H new ATOM 0 HB3 ASN A 15 3.655 -2.848 2.387 1.00 0.82 H new ATOM 0 HD21 ASN A 15 1.756 -1.122 -0.009 1.00 2.27 H new ATOM 0 HD22 ASN A 15 1.940 -1.661 1.664 1.00 2.27 H new ATOM 241 N HIS A 17 4.183 -5.892 -2.528 1.00 1.47 N ATOM 242 CA HIS A 17 3.219 -5.676 -3.606 1.00 1.83 C ATOM 243 C HIS A 17 1.793 -5.584 -3.065 1.00 1.80 C ATOM 244 O HIS A 17 0.867 -6.177 -3.612 1.00 2.36 O ATOM 245 CB HIS A 17 3.324 -6.783 -4.678 1.00 2.49 C ATOM 246 CG HIS A 17 3.038 -8.178 -4.190 1.00 3.06 C ATOM 247 ND1 HIS A 17 1.831 -8.813 -4.392 1.00 3.61 N ATOM 248 CD2 HIS A 17 3.814 -9.062 -3.520 1.00 3.81 C ATOM 249 CE1 HIS A 17 1.877 -10.021 -3.865 1.00 4.43 C ATOM 250 NE2 HIS A 17 3.070 -10.198 -3.328 1.00 4.56 N ATOM 0 HA HIS A 17 3.463 -4.724 -4.076 1.00 1.83 H new ATOM 0 HB2 HIS A 17 2.632 -6.550 -5.487 1.00 2.49 H new ATOM 0 HB3 HIS A 17 4.328 -6.762 -5.101 1.00 2.49 H new ATOM 0 HD2 HIS A 17 4.832 -8.902 -3.196 1.00 3.81 H new ATOM 0 HE1 HIS A 17 1.074 -10.743 -3.872 1.00 4.43 H new ATOM 0 HE2 HIS A 17 3.386 -11.041 -2.849 1.00 4.56 H new ATOM 259 N VAL A 18 1.615 -4.829 -1.991 1.00 1.42 N ATOM 260 CA VAL A 18 0.285 -4.650 -1.419 1.00 1.64 C ATOM 261 C VAL A 18 -0.458 -3.538 -2.156 1.00 1.68 C ATOM 262 O VAL A 18 -0.632 -2.426 -1.648 1.00 2.19 O ATOM 263 CB VAL A 18 0.327 -4.348 0.096 1.00 1.79 C ATOM 264 CG1 VAL A 18 -1.082 -4.265 0.670 1.00 2.51 C ATOM 265 CG2 VAL A 18 1.130 -5.410 0.828 1.00 2.52 C ATOM 0 H VAL A 18 2.362 -4.336 -1.502 1.00 1.42 H new ATOM 0 HA VAL A 18 -0.247 -5.593 -1.543 1.00 1.64 H new ATOM 0 HB VAL A 18 0.814 -3.383 0.236 1.00 1.79 H new ATOM 0 HG11 VAL A 18 -1.028 -4.052 1.738 1.00 2.51 H new ATOM 0 HG12 VAL A 18 -1.633 -3.469 0.168 1.00 2.51 H new ATOM 0 HG13 VAL A 18 -1.594 -5.214 0.515 1.00 2.51 H new ATOM 0 HG21 VAL A 18 1.149 -5.182 1.894 1.00 2.52 H new ATOM 0 HG22 VAL A 18 0.669 -6.385 0.674 1.00 2.52 H new ATOM 0 HG23 VAL A 18 2.149 -5.426 0.442 1.00 2.52 H new ATOM 275 N CYS A 19 -0.840 -3.852 -3.386 1.00 1.57 N ATOM 276 CA CYS A 19 -1.650 -2.976 -4.218 1.00 1.91 C ATOM 277 C CYS A 19 -1.921 -3.656 -5.553 1.00 2.65 C ATOM 278 O CYS A 19 -1.027 -3.644 -6.425 1.00 3.17 O ATOM 279 CB CYS A 19 -0.969 -1.621 -4.445 1.00 1.69 C ATOM 280 SG CYS A 19 -1.892 -0.506 -5.556 1.00 1.79 S ATOM 281 OXT CYS A 19 -3.019 -4.227 -5.720 1.00 3.23 O ATOM 0 H CYS A 19 -0.593 -4.732 -3.838 1.00 1.57 H new ATOM 0 HA CYS A 19 -2.591 -2.787 -3.700 1.00 1.91 H new ATOM 0 HB2 CYS A 19 -0.833 -1.128 -3.482 1.00 1.69 H new ATOM 0 HB3 CYS A 19 0.025 -1.790 -4.860 1.00 1.69 H new