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 :FLIP amide:sc= -0.84 F(o=-2.8!,f=-0.84) USER MOD Single : A 14 ASN : amide:sc= 0 K(o=0,f=-0.51) USER MOD Single : A 15 ASN : amide:sc= -0.0134 X(o=-0.013,f=0) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 46 N ASP A 3 -6.713 -1.109 -1.013 1.00 1.60 N ATOM 47 CA ASP A 3 -5.750 -0.293 -1.740 1.00 1.40 C ATOM 48 C ASP A 3 -5.560 1.061 -1.063 1.00 0.92 C ATOM 49 O ASP A 3 -5.270 2.061 -1.720 1.00 1.08 O ATOM 50 CB ASP A 3 -6.196 -0.098 -3.193 1.00 2.20 C ATOM 51 CG ASP A 3 -6.116 -1.376 -4.005 1.00 3.14 C ATOM 52 OD1 ASP A 3 -7.169 -2.008 -4.234 1.00 3.82 O ATOM 53 OD2 ASP A 3 -4.999 -1.759 -4.419 1.00 3.65 O ATOM 0 HA ASP A 3 -4.795 -0.818 -1.734 1.00 1.40 H new ATOM 0 HB2 ASP A 3 -7.221 0.274 -3.208 1.00 2.20 H new ATOM 0 HB3 ASP A 3 -5.573 0.665 -3.661 1.00 2.20 H new ATOM 58 N GLU A 4 -5.710 1.087 0.253 1.00 0.75 N ATOM 59 CA GLU A 4 -5.549 2.318 1.021 1.00 0.68 C ATOM 60 C GLU A 4 -4.098 2.782 0.987 1.00 0.52 C ATOM 61 O GLU A 4 -3.794 3.892 0.550 1.00 0.55 O ATOM 62 CB GLU A 4 -5.994 2.100 2.467 1.00 1.18 C ATOM 63 CG GLU A 4 -7.442 1.663 2.593 1.00 1.84 C ATOM 64 CD GLU A 4 -8.406 2.684 2.032 1.00 2.45 C ATOM 65 OE1 GLU A 4 -8.807 3.601 2.773 1.00 2.93 O ATOM 66 OE2 GLU A 4 -8.765 2.570 0.840 1.00 2.94 O ATOM 0 H GLU A 4 -5.944 0.268 0.815 1.00 0.75 H new ATOM 0 HA GLU A 4 -6.173 3.090 0.571 1.00 0.68 H new ATOM 0 HB2 GLU A 4 -5.354 1.347 2.927 1.00 1.18 H new ATOM 0 HB3 GLU A 4 -5.851 3.024 3.027 1.00 1.18 H new ATOM 0 HG2 GLU A 4 -7.579 0.715 2.073 1.00 1.84 H new ATOM 0 HG3 GLU A 4 -7.675 1.487 3.643 1.00 1.84 H new ATOM 73 N CYS A 5 -3.197 1.906 1.412 1.00 0.49 N ATOM 74 CA CYS A 5 -1.775 2.212 1.448 1.00 0.48 C ATOM 75 C CYS A 5 -1.192 2.359 0.044 1.00 0.36 C ATOM 76 O CYS A 5 -0.040 2.750 -0.121 1.00 0.39 O ATOM 77 CB CYS A 5 -1.028 1.140 2.224 1.00 0.63 C ATOM 78 SG CYS A 5 -0.671 1.593 3.955 1.00 1.15 S ATOM 0 H CYS A 5 -3.430 0.969 1.740 1.00 0.49 H new ATOM 0 HA CYS A 5 -1.653 3.170 1.954 1.00 0.48 H new ATOM 0 HB2 CYS A 5 -1.615 0.222 2.213 1.00 0.63 H new ATOM 0 HB3 CYS A 5 -0.089 0.924 1.714 1.00 0.63 H new ATOM 83 N CYS A 6 -1.999 2.054 -0.960 1.00 0.32 N ATOM 84 CA CYS A 6 -1.602 2.197 -2.356 1.00 0.36 C ATOM 85 C CYS A 6 -1.405 3.673 -2.710 1.00 0.27 C ATOM 86 O CYS A 6 -0.738 4.015 -3.684 1.00 0.38 O ATOM 87 CB CYS A 6 -2.678 1.569 -3.244 1.00 0.47 C ATOM 88 SG CYS A 6 -2.332 1.582 -5.034 1.00 1.33 S ATOM 0 H CYS A 6 -2.947 1.700 -0.833 1.00 0.32 H new ATOM 0 HA CYS A 6 -0.653 1.686 -2.519 1.00 0.36 H new ATOM 0 HB2 CYS A 6 -2.826 0.536 -2.929 1.00 0.47 H new ATOM 0 HB3 CYS A 6 -3.618 2.093 -3.070 1.00 0.47 H new ATOM 93 N SER A 7 -1.976 4.541 -1.890 1.00 0.20 N ATOM 94 CA SER A 7 -1.873 5.980 -2.081 1.00 0.28 C ATOM 95 C SER A 7 -0.838 6.556 -1.117 1.00 0.27 C ATOM 96 O SER A 7 -0.663 7.770 -1.011 1.00 0.47 O ATOM 97 CB SER A 7 -3.235 6.632 -1.838 1.00 0.39 C ATOM 98 OG SER A 7 -4.267 5.921 -2.504 1.00 1.24 O ATOM 0 H SER A 7 -2.524 4.269 -1.074 1.00 0.20 H new ATOM 0 HA SER A 7 -1.558 6.186 -3.104 1.00 0.28 H new ATOM 0 HB2 SER A 7 -3.442 6.662 -0.768 1.00 0.39 H new ATOM 0 HB3 SER A 7 -3.215 7.664 -2.188 1.00 0.39 H new ATOM 0 HG SER A 7 -5.128 6.356 -2.332 1.00 1.24 H new ATOM 104 N ASN A 8 -0.157 5.662 -0.417 1.00 0.16 N ATOM 105 CA ASN A 8 0.836 6.037 0.580 1.00 0.16 C ATOM 106 C ASN A 8 2.186 5.524 0.150 1.00 0.14 C ATOM 107 O ASN A 8 2.428 4.317 0.168 1.00 0.18 O ATOM 108 CB ASN A 8 0.491 5.428 1.934 1.00 0.19 C ATOM 109 CG ASN A 8 -0.806 5.962 2.504 1.00 0.27 C ATOM 110 OD1 ASN A 8 -1.919 5.415 2.050 1.00 0.43 O flip ATOM 111 ND2 ASN A 8 -0.810 6.884 3.321 1.00 0.32 N flip ATOM 0 H ASN A 8 -0.277 4.655 -0.524 1.00 0.16 H new ATOM 0 HA ASN A 8 0.849 7.123 0.669 1.00 0.16 H new ATOM 0 HB2 ASN A 8 0.419 4.345 1.833 1.00 0.19 H new ATOM 0 HB3 ASN A 8 1.301 5.630 2.635 1.00 0.19 H new ATOM 0 HD21 ASN A 8 0.072 7.280 3.648 1.00 0.32 H new ATOM 0 HD22 ASN A 8 -1.695 7.251 3.671 1.00 0.32 H new ATOM 118 N PRO A 9 3.098 6.420 -0.215 1.00 0.18 N ATOM 119 CA PRO A 9 4.371 6.024 -0.798 1.00 0.22 C ATOM 120 C PRO A 9 5.214 5.193 0.158 1.00 0.22 C ATOM 121 O PRO A 9 6.061 4.417 -0.268 1.00 0.34 O ATOM 122 CB PRO A 9 5.048 7.359 -1.120 1.00 0.30 C ATOM 123 CG PRO A 9 4.407 8.338 -0.205 1.00 0.67 C ATOM 124 CD PRO A 9 2.986 7.881 -0.070 1.00 0.29 C ATOM 0 HA PRO A 9 4.241 5.386 -1.672 1.00 0.22 H new ATOM 0 HB2 PRO A 9 6.124 7.307 -0.954 1.00 0.30 H new ATOM 0 HB3 PRO A 9 4.900 7.637 -2.164 1.00 0.30 H new ATOM 0 HG2 PRO A 9 4.908 8.358 0.763 1.00 0.67 H new ATOM 0 HG3 PRO A 9 4.458 9.348 -0.611 1.00 0.67 H new ATOM 0 HD2 PRO A 9 2.561 8.160 0.894 1.00 0.29 H new ATOM 0 HD3 PRO A 9 2.347 8.316 -0.838 1.00 0.29 H new ATOM 132 N VAL A 10 4.931 5.312 1.446 1.00 0.18 N ATOM 133 CA VAL A 10 5.725 4.635 2.460 1.00 0.25 C ATOM 134 C VAL A 10 5.305 3.176 2.583 1.00 0.25 C ATOM 135 O VAL A 10 6.144 2.286 2.687 1.00 0.34 O ATOM 136 CB VAL A 10 5.606 5.330 3.832 1.00 0.40 C ATOM 137 CG1 VAL A 10 6.428 4.600 4.885 1.00 1.22 C ATOM 138 CG2 VAL A 10 6.043 6.782 3.729 1.00 1.26 C ATOM 0 H VAL A 10 4.160 5.869 1.813 1.00 0.18 H new ATOM 0 HA VAL A 10 6.767 4.684 2.143 1.00 0.25 H new ATOM 0 HB VAL A 10 4.560 5.301 4.139 1.00 0.40 H new ATOM 0 HG11 VAL A 10 6.327 5.110 5.843 1.00 1.22 H new ATOM 0 HG12 VAL A 10 6.070 3.575 4.980 1.00 1.22 H new ATOM 0 HG13 VAL A 10 7.476 4.592 4.587 1.00 1.22 H new ATOM 0 HG21 VAL A 10 5.953 7.259 4.705 1.00 1.26 H new ATOM 0 HG22 VAL A 10 7.080 6.827 3.397 1.00 1.26 H new ATOM 0 HG23 VAL A 10 5.409 7.303 3.011 1.00 1.26 H new ATOM 148 N CYS A 11 4.003 2.933 2.540 1.00 0.25 N ATOM 149 CA CYS A 11 3.482 1.584 2.612 1.00 0.33 C ATOM 150 C CYS A 11 4.026 0.737 1.472 1.00 0.31 C ATOM 151 O CYS A 11 4.365 -0.429 1.648 1.00 0.39 O ATOM 152 CB CYS A 11 1.968 1.607 2.513 1.00 0.46 C ATOM 153 SG CYS A 11 1.119 2.542 3.824 1.00 1.29 S ATOM 0 H CYS A 11 3.290 3.657 2.455 1.00 0.25 H new ATOM 0 HA CYS A 11 3.791 1.154 3.565 1.00 0.33 H new ATOM 0 HB2 CYS A 11 1.689 2.031 1.548 1.00 0.46 H new ATOM 0 HB3 CYS A 11 1.603 0.580 2.527 1.00 0.46 H new ATOM 158 N ARG A 12 4.119 1.359 0.311 1.00 0.31 N ATOM 159 CA ARG A 12 4.470 0.678 -0.924 1.00 0.38 C ATOM 160 C ARG A 12 5.935 0.314 -0.976 1.00 0.34 C ATOM 161 O ARG A 12 6.317 -0.728 -1.503 1.00 0.45 O ATOM 162 CB ARG A 12 4.079 1.591 -2.068 1.00 0.45 C ATOM 163 CG ARG A 12 2.629 1.988 -1.945 1.00 0.43 C ATOM 164 CD ARG A 12 2.131 2.800 -3.123 1.00 0.42 C ATOM 165 NE ARG A 12 2.567 2.255 -4.409 1.00 1.07 N ATOM 166 CZ ARG A 12 2.464 2.908 -5.566 1.00 1.32 C ATOM 167 NH1 ARG A 12 1.917 4.116 -5.603 1.00 1.25 N ATOM 168 NH2 ARG A 12 2.890 2.341 -6.687 1.00 2.15 N ATOM 0 H ARG A 12 3.952 2.359 0.197 1.00 0.31 H new ATOM 0 HA ARG A 12 3.934 -0.269 -0.993 1.00 0.38 H new ATOM 0 HB2 ARG A 12 4.709 2.481 -2.065 1.00 0.45 H new ATOM 0 HB3 ARG A 12 4.246 1.086 -3.019 1.00 0.45 H new ATOM 0 HG2 ARG A 12 2.020 1.089 -1.848 1.00 0.43 H new ATOM 0 HG3 ARG A 12 2.493 2.565 -1.031 1.00 0.43 H new ATOM 0 HD2 ARG A 12 1.042 2.837 -3.099 1.00 0.42 H new ATOM 0 HD3 ARG A 12 2.487 3.826 -3.028 1.00 0.42 H new ATOM 0 HE ARG A 12 2.974 1.320 -4.421 1.00 1.07 H new ATOM 0 HH11 ARG A 12 1.574 4.547 -4.745 1.00 1.25 H new ATOM 0 HH12 ARG A 12 1.839 4.614 -6.490 1.00 1.25 H new ATOM 0 HH21 ARG A 12 3.296 1.406 -6.663 1.00 2.15 H new ATOM 0 HH22 ARG A 12 2.811 2.840 -7.573 1.00 2.15 H new ATOM 182 N VAL A 13 6.741 1.172 -0.415 1.00 0.26 N ATOM 183 CA VAL A 13 8.169 0.958 -0.380 1.00 0.30 C ATOM 184 C VAL A 13 8.578 0.084 0.803 1.00 0.24 C ATOM 185 O VAL A 13 9.629 -0.555 0.784 1.00 0.40 O ATOM 186 CB VAL A 13 8.895 2.302 -0.342 1.00 0.41 C ATOM 187 CG1 VAL A 13 8.461 3.125 -1.539 1.00 1.45 C ATOM 188 CG2 VAL A 13 8.631 3.047 0.956 1.00 1.52 C ATOM 0 H VAL A 13 6.433 2.037 0.030 1.00 0.26 H new ATOM 0 HA VAL A 13 8.456 0.426 -1.287 1.00 0.30 H new ATOM 0 HB VAL A 13 9.970 2.126 -0.388 1.00 0.41 H new ATOM 0 HG11 VAL A 13 8.972 4.087 -1.524 1.00 1.45 H new ATOM 0 HG12 VAL A 13 8.714 2.594 -2.457 1.00 1.45 H new ATOM 0 HG13 VAL A 13 7.384 3.286 -1.499 1.00 1.45 H new ATOM 0 HG21 VAL A 13 9.164 3.998 0.945 1.00 1.52 H new ATOM 0 HG22 VAL A 13 7.562 3.232 1.058 1.00 1.52 H new ATOM 0 HG23 VAL A 13 8.977 2.446 1.797 1.00 1.52 H new ATOM 198 N ASN A 14 7.734 0.046 1.825 1.00 0.21 N ATOM 199 CA ASN A 14 7.981 -0.793 2.995 1.00 0.33 C ATOM 200 C ASN A 14 7.429 -2.195 2.761 1.00 0.35 C ATOM 201 O ASN A 14 7.975 -3.187 3.244 1.00 0.49 O ATOM 202 CB ASN A 14 7.330 -0.170 4.233 1.00 0.52 C ATOM 203 CG ASN A 14 7.626 -0.936 5.507 1.00 0.90 C ATOM 204 OD1 ASN A 14 8.697 -1.522 5.664 1.00 1.71 O ATOM 205 ND2 ASN A 14 6.670 -0.946 6.421 1.00 1.17 N ATOM 0 H ASN A 14 6.870 0.587 1.870 1.00 0.21 H new ATOM 0 HA ASN A 14 9.056 -0.862 3.159 1.00 0.33 H new ATOM 0 HB2 ASN A 14 7.680 0.856 4.343 1.00 0.52 H new ATOM 0 HB3 ASN A 14 6.251 -0.125 4.085 1.00 0.52 H new ATOM 0 HD21 ASN A 14 6.806 -1.453 7.296 1.00 1.17 H new ATOM 0 HD22 ASN A 14 5.797 -0.447 6.251 1.00 1.17 H new ATOM 212 N ASN A 15 6.354 -2.264 1.994 1.00 0.36 N ATOM 213 CA ASN A 15 5.683 -3.516 1.695 1.00 0.45 C ATOM 214 C ASN A 15 5.325 -3.546 0.218 1.00 0.73 C ATOM 215 O ASN A 15 4.218 -3.188 -0.178 1.00 1.32 O ATOM 216 CB ASN A 15 4.422 -3.652 2.544 1.00 0.82 C ATOM 217 CG ASN A 15 3.726 -4.991 2.374 1.00 1.75 C ATOM 218 OD1 ASN A 15 4.062 -5.969 3.045 1.00 2.56 O ATOM 219 ND2 ASN A 15 2.742 -5.044 1.488 1.00 2.27 N ATOM 0 H ASN A 15 5.921 -1.449 1.560 1.00 0.36 H new ATOM 0 HA ASN A 15 6.346 -4.350 1.927 1.00 0.45 H new ATOM 0 HB2 ASN A 15 4.682 -3.516 3.594 1.00 0.82 H new ATOM 0 HB3 ASN A 15 3.728 -2.853 2.282 1.00 0.82 H new ATOM 0 HD21 ASN A 15 2.233 -5.916 1.342 1.00 2.27 H new ATOM 0 HD22 ASN A 15 2.493 -4.213 0.952 1.00 2.27 H new ATOM 241 N HIS A 17 4.266 -5.443 -1.885 1.00 1.47 N ATOM 242 CA HIS A 17 3.312 -6.458 -2.301 1.00 1.83 C ATOM 243 C HIS A 17 1.906 -6.007 -1.933 1.00 1.80 C ATOM 244 O HIS A 17 1.185 -6.695 -1.212 1.00 2.36 O ATOM 245 CB HIS A 17 3.623 -7.814 -1.653 1.00 2.49 C ATOM 246 CG HIS A 17 4.847 -8.482 -2.199 1.00 3.06 C ATOM 247 ND1 HIS A 17 5.995 -8.682 -1.463 1.00 3.61 N ATOM 248 CD2 HIS A 17 5.092 -9.010 -3.420 1.00 3.81 C ATOM 249 CE1 HIS A 17 6.890 -9.302 -2.207 1.00 4.43 C ATOM 250 NE2 HIS A 17 6.368 -9.514 -3.399 1.00 4.56 N ATOM 0 HA HIS A 17 3.386 -6.584 -3.381 1.00 1.83 H new ATOM 0 HB2 HIS A 17 3.747 -7.672 -0.579 1.00 2.49 H new ATOM 0 HB3 HIS A 17 2.768 -8.476 -1.791 1.00 2.49 H new ATOM 0 HD2 HIS A 17 4.409 -9.031 -4.257 1.00 3.81 H new ATOM 0 HE1 HIS A 17 7.883 -9.588 -1.893 1.00 4.43 H new ATOM 0 HE2 HIS A 17 6.836 -9.977 -4.178 1.00 4.56 H new ATOM 259 N VAL A 18 1.534 -4.831 -2.418 1.00 1.42 N ATOM 260 CA VAL A 18 0.231 -4.249 -2.114 1.00 1.64 C ATOM 261 C VAL A 18 -0.172 -3.221 -3.177 1.00 1.68 C ATOM 262 O VAL A 18 -1.352 -3.077 -3.500 1.00 2.19 O ATOM 263 CB VAL A 18 0.216 -3.588 -0.708 1.00 1.79 C ATOM 264 CG1 VAL A 18 1.141 -2.380 -0.647 1.00 2.51 C ATOM 265 CG2 VAL A 18 -1.202 -3.203 -0.304 1.00 2.52 C ATOM 0 H VAL A 18 2.118 -4.258 -3.027 1.00 1.42 H new ATOM 0 HA VAL A 18 -0.494 -5.063 -2.118 1.00 1.64 H new ATOM 0 HB VAL A 18 0.588 -4.325 0.004 1.00 1.79 H new ATOM 0 HG11 VAL A 18 1.104 -1.944 0.351 1.00 2.51 H new ATOM 0 HG12 VAL A 18 2.162 -2.692 -0.870 1.00 2.51 H new ATOM 0 HG13 VAL A 18 0.820 -1.639 -1.379 1.00 2.51 H new ATOM 0 HG21 VAL A 18 -1.187 -2.742 0.684 1.00 2.52 H new ATOM 0 HG22 VAL A 18 -1.607 -2.496 -1.028 1.00 2.52 H new ATOM 0 HG23 VAL A 18 -1.828 -4.095 -0.278 1.00 2.52 H new ATOM 275 N CYS A 19 0.819 -2.521 -3.725 1.00 1.57 N ATOM 276 CA CYS A 19 0.583 -1.482 -4.713 1.00 1.91 C ATOM 277 C CYS A 19 1.902 -1.074 -5.363 1.00 2.65 C ATOM 278 O CYS A 19 2.756 -0.482 -4.668 1.00 3.17 O ATOM 279 CB CYS A 19 -0.092 -0.269 -4.064 1.00 1.69 C ATOM 280 SG CYS A 19 -0.357 1.139 -5.195 1.00 1.79 S ATOM 281 OXT CYS A 19 2.082 -1.352 -6.567 1.00 3.23 O ATOM 0 H CYS A 19 1.803 -2.661 -3.495 1.00 1.57 H new ATOM 0 HA CYS A 19 -0.083 -1.873 -5.483 1.00 1.91 H new ATOM 0 HB2 CYS A 19 -1.054 -0.579 -3.657 1.00 1.69 H new ATOM 0 HB3 CYS A 19 0.517 0.065 -3.224 1.00 1.69 H new