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 Set 1.1: A 7 SER OG : rot 39:sc= 0.0869 USER MOD Set 1.2: A 8 ASN :FLIP amide:sc= -0.457 F(o=-4.1!,f=-0.37) USER MOD Single : A 14 ASN : amide:sc= 0.436 K(o=0.44,f=-0.38) USER MOD Single : A 15 ASN : amide:sc= -0.774 X(o=-0.77,f=-0.69) USER MOD Single : A 17 HIS : no HD1:sc= -0.0384 X(o=-0.038,f=0) USER MOD ----------------------------------------------------------------- ATOM 46 N ASP A 3 -6.460 -1.408 1.179 1.00 1.60 N ATOM 47 CA ASP A 3 -6.155 -0.991 -0.190 1.00 1.40 C ATOM 48 C ASP A 3 -6.056 0.531 -0.264 1.00 0.92 C ATOM 49 O ASP A 3 -6.394 1.154 -1.269 1.00 1.08 O ATOM 50 CB ASP A 3 -7.209 -1.525 -1.166 1.00 2.20 C ATOM 51 CG ASP A 3 -6.747 -1.472 -2.610 1.00 3.14 C ATOM 52 OD1 ASP A 3 -7.246 -0.619 -3.375 1.00 3.82 O ATOM 53 OD2 ASP A 3 -5.885 -2.292 -2.987 1.00 3.65 O ATOM 0 HA ASP A 3 -5.192 -1.412 -0.480 1.00 1.40 H new ATOM 0 HB2 ASP A 3 -7.453 -2.555 -0.904 1.00 2.20 H new ATOM 0 HB3 ASP A 3 -8.125 -0.944 -1.060 1.00 2.20 H new ATOM 58 N GLU A 4 -5.585 1.120 0.823 1.00 0.75 N ATOM 59 CA GLU A 4 -5.449 2.562 0.918 1.00 0.68 C ATOM 60 C GLU A 4 -3.984 2.959 0.869 1.00 0.52 C ATOM 61 O GLU A 4 -3.642 4.079 0.503 1.00 0.55 O ATOM 62 CB GLU A 4 -6.078 3.072 2.213 1.00 1.18 C ATOM 63 CG GLU A 4 -5.421 2.526 3.470 1.00 1.84 C ATOM 64 CD GLU A 4 -5.961 3.167 4.728 1.00 2.45 C ATOM 65 OE1 GLU A 4 -5.611 4.331 5.006 1.00 2.93 O ATOM 66 OE2 GLU A 4 -6.728 2.502 5.453 1.00 2.94 O ATOM 0 H GLU A 4 -5.288 0.615 1.658 1.00 0.75 H new ATOM 0 HA GLU A 4 -5.967 3.011 0.071 1.00 0.68 H new ATOM 0 HB2 GLU A 4 -6.023 4.160 2.229 1.00 1.18 H new ATOM 0 HB3 GLU A 4 -7.135 2.806 2.222 1.00 1.18 H new ATOM 0 HG2 GLU A 4 -5.577 1.448 3.519 1.00 1.84 H new ATOM 0 HG3 GLU A 4 -4.345 2.690 3.415 1.00 1.84 H new ATOM 73 N CYS A 5 -3.117 2.023 1.218 1.00 0.49 N ATOM 74 CA CYS A 5 -1.693 2.277 1.276 1.00 0.48 C ATOM 75 C CYS A 5 -1.086 2.451 -0.116 1.00 0.36 C ATOM 76 O CYS A 5 0.093 2.765 -0.250 1.00 0.39 O ATOM 77 CB CYS A 5 -0.990 1.167 2.049 1.00 0.63 C ATOM 78 SG CYS A 5 -0.765 1.528 3.826 1.00 1.15 S ATOM 0 H CYS A 5 -3.382 1.070 1.468 1.00 0.49 H new ATOM 0 HA CYS A 5 -1.544 3.218 1.805 1.00 0.48 H new ATOM 0 HB2 CYS A 5 -1.564 0.246 1.945 1.00 0.63 H new ATOM 0 HB3 CYS A 5 -0.014 0.986 1.599 1.00 0.63 H new ATOM 83 N CYS A 6 -1.887 2.234 -1.149 1.00 0.32 N ATOM 84 CA CYS A 6 -1.458 2.475 -2.514 1.00 0.36 C ATOM 85 C CYS A 6 -1.147 3.953 -2.731 1.00 0.27 C ATOM 86 O CYS A 6 -0.212 4.299 -3.450 1.00 0.38 O ATOM 87 CB CYS A 6 -2.550 2.038 -3.477 1.00 0.47 C ATOM 88 SG CYS A 6 -2.953 0.266 -3.391 1.00 1.33 S ATOM 0 H CYS A 6 -2.843 1.889 -1.064 1.00 0.32 H new ATOM 0 HA CYS A 6 -0.551 1.899 -2.699 1.00 0.36 H new ATOM 0 HB2 CYS A 6 -3.452 2.615 -3.272 1.00 0.47 H new ATOM 0 HB3 CYS A 6 -2.241 2.280 -4.494 1.00 0.47 H new ATOM 93 N SER A 7 -1.923 4.818 -2.092 1.00 0.20 N ATOM 94 CA SER A 7 -1.706 6.254 -2.188 1.00 0.28 C ATOM 95 C SER A 7 -0.747 6.701 -1.093 1.00 0.27 C ATOM 96 O SER A 7 -0.501 7.888 -0.899 1.00 0.47 O ATOM 97 CB SER A 7 -3.041 6.992 -2.076 1.00 0.39 C ATOM 98 OG SER A 7 -3.848 6.423 -1.058 1.00 1.24 O ATOM 0 H SER A 7 -2.709 4.549 -1.501 1.00 0.20 H new ATOM 0 HA SER A 7 -1.264 6.491 -3.156 1.00 0.28 H new ATOM 0 HB2 SER A 7 -2.862 8.045 -1.858 1.00 0.39 H new ATOM 0 HB3 SER A 7 -3.567 6.948 -3.030 1.00 0.39 H new ATOM 0 HG SER A 7 -3.286 6.180 -0.293 1.00 1.24 H new ATOM 104 N ASN A 8 -0.218 5.719 -0.380 1.00 0.16 N ATOM 105 CA ASN A 8 0.721 5.957 0.705 1.00 0.16 C ATOM 106 C ASN A 8 2.068 5.386 0.317 1.00 0.14 C ATOM 107 O ASN A 8 2.339 4.211 0.572 1.00 0.18 O ATOM 108 CB ASN A 8 0.261 5.273 1.996 1.00 0.19 C ATOM 109 CG ASN A 8 -1.051 5.800 2.559 1.00 0.27 C ATOM 110 OD1 ASN A 8 -2.014 6.068 1.697 1.00 0.43 O flip ATOM 111 ND2 ASN A 8 -1.210 5.919 3.773 1.00 0.32 N flip ATOM 0 H ASN A 8 -0.428 4.733 -0.538 1.00 0.16 H new ATOM 0 HA ASN A 8 0.782 7.031 0.878 1.00 0.16 H new ATOM 0 HB2 ASN A 8 0.158 4.204 1.809 1.00 0.19 H new ATOM 0 HB3 ASN A 8 1.038 5.390 2.751 1.00 0.19 H new ATOM 0 HD21 ASN A 8 -0.444 5.703 4.411 1.00 0.32 H new ATOM 0 HD22 ASN A 8 -2.108 6.233 4.141 1.00 0.32 H new ATOM 118 N PRO A 9 2.935 6.190 -0.301 1.00 0.18 N ATOM 119 CA PRO A 9 4.209 5.706 -0.824 1.00 0.22 C ATOM 120 C PRO A 9 5.034 4.987 0.233 1.00 0.22 C ATOM 121 O PRO A 9 5.801 4.089 -0.081 1.00 0.34 O ATOM 122 CB PRO A 9 4.913 6.982 -1.293 1.00 0.30 C ATOM 123 CG PRO A 9 3.813 7.946 -1.552 1.00 0.67 C ATOM 124 CD PRO A 9 2.758 7.633 -0.534 1.00 0.29 C ATOM 0 HA PRO A 9 4.072 4.971 -1.617 1.00 0.22 H new ATOM 0 HB2 PRO A 9 5.598 7.358 -0.534 1.00 0.30 H new ATOM 0 HB3 PRO A 9 5.502 6.802 -2.193 1.00 0.30 H new ATOM 0 HG2 PRO A 9 4.161 8.974 -1.453 1.00 0.67 H new ATOM 0 HG3 PRO A 9 3.426 7.837 -2.565 1.00 0.67 H new ATOM 0 HD2 PRO A 9 2.897 8.209 0.381 1.00 0.29 H new ATOM 0 HD3 PRO A 9 1.759 7.862 -0.906 1.00 0.29 H new ATOM 132 N VAL A 10 4.828 5.345 1.490 1.00 0.18 N ATOM 133 CA VAL A 10 5.564 4.724 2.581 1.00 0.25 C ATOM 134 C VAL A 10 5.236 3.236 2.661 1.00 0.25 C ATOM 135 O VAL A 10 6.136 2.397 2.739 1.00 0.34 O ATOM 136 CB VAL A 10 5.251 5.400 3.934 1.00 0.40 C ATOM 137 CG1 VAL A 10 5.871 4.624 5.088 1.00 1.22 C ATOM 138 CG2 VAL A 10 5.745 6.839 3.936 1.00 1.26 C ATOM 0 H VAL A 10 4.160 6.059 1.780 1.00 0.18 H new ATOM 0 HA VAL A 10 6.627 4.852 2.375 1.00 0.25 H new ATOM 0 HB VAL A 10 4.169 5.402 4.069 1.00 0.40 H new ATOM 0 HG11 VAL A 10 5.636 5.121 6.029 1.00 1.22 H new ATOM 0 HG12 VAL A 10 5.469 3.611 5.103 1.00 1.22 H new ATOM 0 HG13 VAL A 10 6.953 4.584 4.960 1.00 1.22 H new ATOM 0 HG21 VAL A 10 5.517 7.301 4.897 1.00 1.26 H new ATOM 0 HG22 VAL A 10 6.823 6.854 3.773 1.00 1.26 H new ATOM 0 HG23 VAL A 10 5.250 7.395 3.139 1.00 1.26 H new ATOM 148 N CYS A 11 3.949 2.918 2.605 1.00 0.25 N ATOM 149 CA CYS A 11 3.487 1.546 2.679 1.00 0.33 C ATOM 150 C CYS A 11 4.048 0.711 1.538 1.00 0.31 C ATOM 151 O CYS A 11 4.717 -0.296 1.759 1.00 0.39 O ATOM 152 CB CYS A 11 1.969 1.504 2.590 1.00 0.46 C ATOM 153 SG CYS A 11 1.074 2.392 3.898 1.00 1.29 S ATOM 0 H CYS A 11 3.201 3.605 2.507 1.00 0.25 H new ATOM 0 HA CYS A 11 3.830 1.137 3.629 1.00 0.33 H new ATOM 0 HB2 CYS A 11 1.669 1.916 1.627 1.00 0.46 H new ATOM 0 HB3 CYS A 11 1.652 0.461 2.603 1.00 0.46 H new ATOM 158 N ARG A 12 3.783 1.159 0.315 1.00 0.31 N ATOM 159 CA ARG A 12 4.100 0.379 -0.878 1.00 0.38 C ATOM 160 C ARG A 12 5.594 0.179 -1.072 1.00 0.34 C ATOM 161 O ARG A 12 6.016 -0.705 -1.817 1.00 0.45 O ATOM 162 CB ARG A 12 3.450 0.983 -2.122 1.00 0.45 C ATOM 163 CG ARG A 12 3.546 2.480 -2.192 1.00 0.43 C ATOM 164 CD ARG A 12 2.709 3.040 -3.331 1.00 0.42 C ATOM 165 NE ARG A 12 2.925 2.316 -4.585 1.00 1.07 N ATOM 166 CZ ARG A 12 2.102 2.376 -5.636 1.00 1.32 C ATOM 167 NH1 ARG A 12 1.019 3.147 -5.598 1.00 1.25 N ATOM 168 NH2 ARG A 12 2.364 1.667 -6.728 1.00 2.15 N ATOM 0 H ARG A 12 3.348 2.061 0.123 1.00 0.31 H new ATOM 0 HA ARG A 12 3.676 -0.613 -0.723 1.00 0.38 H new ATOM 0 HB2 ARG A 12 3.919 0.557 -3.009 1.00 0.45 H new ATOM 0 HB3 ARG A 12 2.399 0.694 -2.148 1.00 0.45 H new ATOM 0 HG2 ARG A 12 3.213 2.911 -1.248 1.00 0.43 H new ATOM 0 HG3 ARG A 12 4.587 2.773 -2.326 1.00 0.43 H new ATOM 0 HD2 ARG A 12 1.654 2.991 -3.062 1.00 0.42 H new ATOM 0 HD3 ARG A 12 2.952 4.093 -3.475 1.00 0.42 H new ATOM 0 HE ARG A 12 3.756 1.729 -4.661 1.00 1.07 H new ATOM 0 HH11 ARG A 12 0.813 3.696 -4.764 1.00 1.25 H new ATOM 0 HH12 ARG A 12 0.394 3.189 -6.403 1.00 1.25 H new ATOM 0 HH21 ARG A 12 3.194 1.076 -6.765 1.00 2.15 H new ATOM 0 HH22 ARG A 12 1.735 1.714 -7.530 1.00 2.15 H new ATOM 182 N VAL A 13 6.383 0.997 -0.410 1.00 0.26 N ATOM 183 CA VAL A 13 7.816 0.910 -0.503 1.00 0.30 C ATOM 184 C VAL A 13 8.409 -0.029 0.547 1.00 0.24 C ATOM 185 O VAL A 13 9.218 -0.894 0.216 1.00 0.40 O ATOM 186 CB VAL A 13 8.405 2.315 -0.410 1.00 0.41 C ATOM 187 CG1 VAL A 13 9.909 2.282 -0.253 1.00 1.45 C ATOM 188 CG2 VAL A 13 7.995 3.073 -1.654 1.00 1.52 C ATOM 0 H VAL A 13 6.046 1.738 0.205 1.00 0.26 H new ATOM 0 HA VAL A 13 8.080 0.475 -1.467 1.00 0.30 H new ATOM 0 HB VAL A 13 8.021 2.818 0.477 1.00 0.41 H new ATOM 0 HG11 VAL A 13 10.291 3.301 -0.190 1.00 1.45 H new ATOM 0 HG12 VAL A 13 10.168 1.741 0.657 1.00 1.45 H new ATOM 0 HG13 VAL A 13 10.354 1.780 -1.112 1.00 1.45 H new ATOM 0 HG21 VAL A 13 8.403 4.083 -1.615 1.00 1.52 H new ATOM 0 HG22 VAL A 13 8.379 2.560 -2.536 1.00 1.52 H new ATOM 0 HG23 VAL A 13 6.907 3.122 -1.708 1.00 1.52 H new ATOM 198 N ASN A 14 8.001 0.113 1.804 1.00 0.21 N ATOM 199 CA ASN A 14 8.553 -0.736 2.859 1.00 0.33 C ATOM 200 C ASN A 14 7.956 -2.136 2.783 1.00 0.35 C ATOM 201 O ASN A 14 8.572 -3.113 3.215 1.00 0.49 O ATOM 202 CB ASN A 14 8.316 -0.146 4.258 1.00 0.52 C ATOM 203 CG ASN A 14 6.935 -0.440 4.824 1.00 0.90 C ATOM 204 OD1 ASN A 14 6.732 -1.453 5.492 1.00 1.71 O ATOM 205 ND2 ASN A 14 5.984 0.443 4.578 1.00 1.17 N ATOM 0 H ASN A 14 7.306 0.791 2.115 1.00 0.21 H new ATOM 0 HA ASN A 14 9.630 -0.789 2.697 1.00 0.33 H new ATOM 0 HB2 ASN A 14 9.069 -0.540 4.940 1.00 0.52 H new ATOM 0 HB3 ASN A 14 8.458 0.934 4.215 1.00 0.52 H new ATOM 0 HD21 ASN A 14 5.044 0.296 4.946 1.00 1.17 H new ATOM 0 HD22 ASN A 14 6.189 1.272 4.020 1.00 1.17 H new ATOM 212 N ASN A 15 6.766 -2.224 2.216 1.00 0.36 N ATOM 213 CA ASN A 15 6.061 -3.481 2.104 1.00 0.45 C ATOM 214 C ASN A 15 5.483 -3.625 0.705 1.00 0.73 C ATOM 215 O ASN A 15 4.353 -3.218 0.436 1.00 1.32 O ATOM 216 CB ASN A 15 4.937 -3.564 3.128 1.00 0.82 C ATOM 217 CG ASN A 15 4.172 -4.875 3.045 1.00 1.75 C ATOM 218 OD1 ASN A 15 4.734 -5.916 2.704 1.00 2.56 O ATOM 219 ND2 ASN A 15 2.884 -4.837 3.345 1.00 2.27 N ATOM 0 H ASN A 15 6.266 -1.427 1.823 1.00 0.36 H new ATOM 0 HA ASN A 15 6.768 -4.289 2.295 1.00 0.45 H new ATOM 0 HB2 ASN A 15 5.353 -3.452 4.129 1.00 0.82 H new ATOM 0 HB3 ASN A 15 4.247 -2.734 2.974 1.00 0.82 H new ATOM 0 HD21 ASN A 15 2.324 -5.688 3.298 1.00 2.27 H new ATOM 0 HD22 ASN A 15 2.451 -3.957 3.624 1.00 2.27 H new ATOM 241 N HIS A 17 3.970 -5.688 -0.948 1.00 1.47 N ATOM 242 CA HIS A 17 2.925 -6.693 -1.099 1.00 1.83 C ATOM 243 C HIS A 17 1.609 -6.185 -0.520 1.00 1.80 C ATOM 244 O HIS A 17 0.698 -6.963 -0.243 1.00 2.36 O ATOM 245 CB HIS A 17 3.321 -8.013 -0.427 1.00 2.49 C ATOM 246 CG HIS A 17 4.294 -8.834 -1.221 1.00 3.06 C ATOM 247 ND1 HIS A 17 5.452 -9.360 -0.689 1.00 3.61 N ATOM 248 CD2 HIS A 17 4.262 -9.239 -2.512 1.00 3.81 C ATOM 249 CE1 HIS A 17 6.090 -10.049 -1.616 1.00 4.43 C ATOM 250 NE2 HIS A 17 5.387 -9.991 -2.730 1.00 4.56 N ATOM 0 HA HIS A 17 2.795 -6.880 -2.165 1.00 1.83 H new ATOM 0 HB2 HIS A 17 3.756 -7.796 0.549 1.00 2.49 H new ATOM 0 HB3 HIS A 17 2.422 -8.603 -0.251 1.00 2.49 H new ATOM 0 HD2 HIS A 17 3.493 -9.012 -3.236 1.00 3.81 H new ATOM 0 HE1 HIS A 17 7.027 -10.571 -1.485 1.00 4.43 H new ATOM 0 HE2 HIS A 17 5.640 -10.435 -3.613 1.00 4.56 H new ATOM 259 N VAL A 18 1.512 -4.873 -0.345 1.00 1.42 N ATOM 260 CA VAL A 18 0.298 -4.263 0.189 1.00 1.64 C ATOM 261 C VAL A 18 -0.543 -3.680 -0.946 1.00 1.68 C ATOM 262 O VAL A 18 -1.731 -3.392 -0.787 1.00 2.19 O ATOM 263 CB VAL A 18 0.627 -3.164 1.229 1.00 1.79 C ATOM 264 CG1 VAL A 18 1.346 -1.990 0.581 1.00 2.51 C ATOM 265 CG2 VAL A 18 -0.631 -2.693 1.947 1.00 2.52 C ATOM 0 H VAL A 18 2.257 -4.211 -0.564 1.00 1.42 H new ATOM 0 HA VAL A 18 -0.273 -5.042 0.694 1.00 1.64 H new ATOM 0 HB VAL A 18 1.296 -3.603 1.969 1.00 1.79 H new ATOM 0 HG11 VAL A 18 1.564 -1.235 1.336 1.00 2.51 H new ATOM 0 HG12 VAL A 18 2.278 -2.336 0.135 1.00 2.51 H new ATOM 0 HG13 VAL A 18 0.712 -1.557 -0.193 1.00 2.51 H new ATOM 0 HG21 VAL A 18 -0.369 -1.921 2.671 1.00 2.52 H new ATOM 0 HG22 VAL A 18 -1.334 -2.285 1.220 1.00 2.52 H new ATOM 0 HG23 VAL A 18 -1.092 -3.535 2.464 1.00 2.52 H new ATOM 275 N CYS A 19 0.080 -3.518 -2.099 1.00 1.57 N ATOM 276 CA CYS A 19 -0.587 -2.960 -3.257 1.00 1.91 C ATOM 277 C CYS A 19 0.006 -3.552 -4.527 1.00 2.65 C ATOM 278 O CYS A 19 1.039 -3.035 -5.004 1.00 3.17 O ATOM 279 CB CYS A 19 -0.449 -1.437 -3.261 1.00 1.69 C ATOM 280 SG CYS A 19 -1.488 -0.597 -4.500 1.00 1.79 S ATOM 281 OXT CYS A 19 -0.543 -4.555 -5.029 1.00 3.23 O ATOM 0 H CYS A 19 1.056 -3.768 -2.257 1.00 1.57 H new ATOM 0 HA CYS A 19 -1.647 -3.210 -3.215 1.00 1.91 H new ATOM 0 HB2 CYS A 19 -0.704 -1.058 -2.272 1.00 1.69 H new ATOM 0 HB3 CYS A 19 0.594 -1.178 -3.442 1.00 1.69 H new