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 15 ASN :FLIP amide:sc= -1.57 F(o=-2.1!,f=-1.4) USER MOD Set 1.2: A 17 HIS : no HD1:sc= 0.135 K(o=-1.4,f=-2.6) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 1.79 K(o=1.8,f=-0.045) USER MOD Single : A 14 ASN : amide:sc= 0 K(o=0,f=-0.6) USER MOD ----------------------------------------------------------------- ATOM 46 N ASP A 3 -6.929 -1.065 1.372 1.00 1.60 N ATOM 47 CA ASP A 3 -5.618 -0.571 1.749 1.00 1.40 C ATOM 48 C ASP A 3 -5.337 0.775 1.109 1.00 0.92 C ATOM 49 O ASP A 3 -4.958 0.855 -0.061 1.00 1.08 O ATOM 50 CB ASP A 3 -4.520 -1.565 1.361 1.00 2.20 C ATOM 51 CG ASP A 3 -4.608 -2.866 2.129 1.00 3.14 C ATOM 52 OD1 ASP A 3 -4.341 -2.862 3.349 1.00 3.82 O ATOM 53 OD2 ASP A 3 -4.938 -3.901 1.513 1.00 3.65 O ATOM 0 HA ASP A 3 -5.617 -0.453 2.833 1.00 1.40 H new ATOM 0 HB2 ASP A 3 -4.586 -1.774 0.293 1.00 2.20 H new ATOM 0 HB3 ASP A 3 -3.545 -1.110 1.537 1.00 2.20 H new ATOM 58 N GLU A 4 -5.519 1.833 1.893 1.00 0.75 N ATOM 59 CA GLU A 4 -5.160 3.182 1.482 1.00 0.68 C ATOM 60 C GLU A 4 -3.663 3.272 1.189 1.00 0.52 C ATOM 61 O GLU A 4 -3.179 4.244 0.610 1.00 0.55 O ATOM 62 CB GLU A 4 -5.516 4.165 2.593 1.00 1.18 C ATOM 63 CG GLU A 4 -5.549 5.604 2.135 1.00 1.84 C ATOM 64 CD GLU A 4 -5.464 6.585 3.284 1.00 2.45 C ATOM 65 OE1 GLU A 4 -6.445 6.706 4.045 1.00 2.93 O ATOM 66 OE2 GLU A 4 -4.409 7.240 3.431 1.00 2.94 O ATOM 0 H GLU A 4 -5.919 1.777 2.830 1.00 0.75 H new ATOM 0 HA GLU A 4 -5.713 3.430 0.576 1.00 0.68 H new ATOM 0 HB2 GLU A 4 -6.490 3.900 3.004 1.00 1.18 H new ATOM 0 HB3 GLU A 4 -4.792 4.066 3.401 1.00 1.18 H new ATOM 0 HG2 GLU A 4 -4.721 5.782 1.449 1.00 1.84 H new ATOM 0 HG3 GLU A 4 -6.469 5.783 1.578 1.00 1.84 H new ATOM 73 N CYS A 5 -2.935 2.241 1.597 1.00 0.49 N ATOM 74 CA CYS A 5 -1.497 2.176 1.437 1.00 0.48 C ATOM 75 C CYS A 5 -1.059 2.276 -0.026 1.00 0.36 C ATOM 76 O CYS A 5 0.122 2.455 -0.312 1.00 0.39 O ATOM 77 CB CYS A 5 -0.988 0.889 2.068 1.00 0.63 C ATOM 78 SG CYS A 5 -0.624 1.049 3.846 1.00 1.15 S ATOM 0 H CYS A 5 -3.335 1.420 2.052 1.00 0.49 H new ATOM 0 HA CYS A 5 -1.061 3.038 1.942 1.00 0.48 H new ATOM 0 HB2 CYS A 5 -1.732 0.105 1.926 1.00 0.63 H new ATOM 0 HB3 CYS A 5 -0.085 0.570 1.547 1.00 0.63 H new ATOM 83 N CYS A 6 -2.008 2.164 -0.944 1.00 0.32 N ATOM 84 CA CYS A 6 -1.746 2.383 -2.354 1.00 0.36 C ATOM 85 C CYS A 6 -1.312 3.824 -2.624 1.00 0.27 C ATOM 86 O CYS A 6 -0.409 4.069 -3.421 1.00 0.38 O ATOM 87 CB CYS A 6 -3.010 2.086 -3.147 1.00 0.47 C ATOM 88 SG CYS A 6 -3.588 0.365 -3.023 1.00 1.33 S ATOM 0 H CYS A 6 -2.975 1.920 -0.732 1.00 0.32 H new ATOM 0 HA CYS A 6 -0.937 1.720 -2.659 1.00 0.36 H new ATOM 0 HB2 CYS A 6 -3.804 2.749 -2.803 1.00 0.47 H new ATOM 0 HB3 CYS A 6 -2.830 2.321 -4.196 1.00 0.47 H new ATOM 93 N SER A 7 -1.961 4.775 -1.958 1.00 0.20 N ATOM 94 CA SER A 7 -1.673 6.187 -2.173 1.00 0.28 C ATOM 95 C SER A 7 -0.613 6.675 -1.196 1.00 0.27 C ATOM 96 O SER A 7 -0.124 7.798 -1.295 1.00 0.47 O ATOM 97 CB SER A 7 -2.949 7.012 -2.022 1.00 0.39 C ATOM 98 OG SER A 7 -3.574 6.756 -0.775 1.00 1.24 O ATOM 0 H SER A 7 -2.688 4.593 -1.266 1.00 0.20 H new ATOM 0 HA SER A 7 -1.289 6.310 -3.186 1.00 0.28 H new ATOM 0 HB2 SER A 7 -2.712 8.073 -2.103 1.00 0.39 H new ATOM 0 HB3 SER A 7 -3.637 6.776 -2.833 1.00 0.39 H new ATOM 0 HG SER A 7 -4.388 7.296 -0.700 1.00 1.24 H new ATOM 104 N ASN A 8 -0.277 5.821 -0.246 1.00 0.16 N ATOM 105 CA ASN A 8 0.768 6.113 0.723 1.00 0.16 C ATOM 106 C ASN A 8 2.055 5.478 0.267 1.00 0.14 C ATOM 107 O ASN A 8 2.247 4.274 0.449 1.00 0.18 O ATOM 108 CB ASN A 8 0.408 5.549 2.090 1.00 0.19 C ATOM 109 CG ASN A 8 -0.741 6.286 2.748 1.00 0.27 C ATOM 110 OD1 ASN A 8 -0.534 7.188 3.559 1.00 0.43 O ATOM 111 ND2 ASN A 8 -1.957 5.926 2.383 1.00 0.32 N ATOM 0 H ASN A 8 -0.717 4.909 -0.123 1.00 0.16 H new ATOM 0 HA ASN A 8 0.877 7.195 0.800 1.00 0.16 H new ATOM 0 HB2 ASN A 8 0.145 4.496 1.985 1.00 0.19 H new ATOM 0 HB3 ASN A 8 1.283 5.596 2.739 1.00 0.19 H new ATOM 0 HD21 ASN A 8 -2.769 6.401 2.777 1.00 0.32 H new ATOM 0 HD22 ASN A 8 -2.085 5.173 1.707 1.00 0.32 H new ATOM 118 N PRO A 9 2.960 6.257 -0.328 1.00 0.18 N ATOM 119 CA PRO A 9 4.189 5.720 -0.880 1.00 0.22 C ATOM 120 C PRO A 9 5.009 4.956 0.153 1.00 0.22 C ATOM 121 O PRO A 9 5.769 4.063 -0.199 1.00 0.34 O ATOM 122 CB PRO A 9 4.945 6.957 -1.383 1.00 0.30 C ATOM 123 CG PRO A 9 4.303 8.109 -0.694 1.00 0.67 C ATOM 124 CD PRO A 9 2.869 7.714 -0.518 1.00 0.29 C ATOM 0 HA PRO A 9 3.991 4.992 -1.667 1.00 0.22 H new ATOM 0 HB2 PRO A 9 6.006 6.895 -1.143 1.00 0.30 H new ATOM 0 HB3 PRO A 9 4.868 7.053 -2.466 1.00 0.30 H new ATOM 0 HG2 PRO A 9 4.777 8.307 0.267 1.00 0.67 H new ATOM 0 HG3 PRO A 9 4.390 9.020 -1.286 1.00 0.67 H new ATOM 0 HD2 PRO A 9 2.415 8.208 0.341 1.00 0.29 H new ATOM 0 HD3 PRO A 9 2.267 7.973 -1.389 1.00 0.29 H new ATOM 132 N VAL A 10 4.800 5.260 1.430 1.00 0.18 N ATOM 133 CA VAL A 10 5.592 4.645 2.488 1.00 0.25 C ATOM 134 C VAL A 10 5.243 3.171 2.622 1.00 0.25 C ATOM 135 O VAL A 10 6.108 2.323 2.841 1.00 0.34 O ATOM 136 CB VAL A 10 5.384 5.359 3.841 1.00 0.40 C ATOM 137 CG1 VAL A 10 3.998 5.102 4.417 1.00 1.22 C ATOM 138 CG2 VAL A 10 6.470 4.962 4.829 1.00 1.26 C ATOM 0 H VAL A 10 4.096 5.922 1.755 1.00 0.18 H new ATOM 0 HA VAL A 10 6.642 4.743 2.212 1.00 0.25 H new ATOM 0 HB VAL A 10 5.458 6.431 3.659 1.00 0.40 H new ATOM 0 HG11 VAL A 10 3.897 5.624 5.369 1.00 1.22 H new ATOM 0 HG12 VAL A 10 3.242 5.466 3.722 1.00 1.22 H new ATOM 0 HG13 VAL A 10 3.862 4.032 4.574 1.00 1.22 H new ATOM 0 HG21 VAL A 10 6.306 5.476 5.776 1.00 1.26 H new ATOM 0 HG22 VAL A 10 6.439 3.884 4.990 1.00 1.26 H new ATOM 0 HG23 VAL A 10 7.445 5.241 4.429 1.00 1.26 H new ATOM 148 N CYS A 11 3.971 2.878 2.465 1.00 0.25 N ATOM 149 CA CYS A 11 3.491 1.517 2.528 1.00 0.33 C ATOM 150 C CYS A 11 4.083 0.682 1.405 1.00 0.31 C ATOM 151 O CYS A 11 4.597 -0.410 1.634 1.00 0.39 O ATOM 152 CB CYS A 11 1.978 1.489 2.419 1.00 0.46 C ATOM 153 SG CYS A 11 1.080 2.152 3.858 1.00 1.29 S ATOM 0 H CYS A 11 3.245 3.573 2.291 1.00 0.25 H new ATOM 0 HA CYS A 11 3.800 1.098 3.486 1.00 0.33 H new ATOM 0 HB2 CYS A 11 1.684 2.056 1.536 1.00 0.46 H new ATOM 0 HB3 CYS A 11 1.661 0.459 2.257 1.00 0.46 H new ATOM 158 N ARG A 12 4.035 1.219 0.194 1.00 0.31 N ATOM 159 CA ARG A 12 4.425 0.467 -0.989 1.00 0.38 C ATOM 160 C ARG A 12 5.931 0.251 -1.056 1.00 0.34 C ATOM 161 O ARG A 12 6.398 -0.704 -1.670 1.00 0.45 O ATOM 162 CB ARG A 12 3.884 1.125 -2.263 1.00 0.45 C ATOM 163 CG ARG A 12 3.344 2.524 -2.043 1.00 0.43 C ATOM 164 CD ARG A 12 2.458 2.985 -3.180 1.00 0.42 C ATOM 165 NE ARG A 12 3.114 2.922 -4.481 1.00 1.07 N ATOM 166 CZ ARG A 12 2.506 3.216 -5.631 1.00 1.32 C ATOM 167 NH1 ARG A 12 1.245 3.635 -5.636 1.00 1.25 N ATOM 168 NH2 ARG A 12 3.169 3.110 -6.775 1.00 2.15 N ATOM 0 H ARG A 12 3.729 2.174 0.005 1.00 0.31 H new ATOM 0 HA ARG A 12 3.973 -0.522 -0.912 1.00 0.38 H new ATOM 0 HB2 ARG A 12 4.680 1.165 -3.007 1.00 0.45 H new ATOM 0 HB3 ARG A 12 3.092 0.500 -2.676 1.00 0.45 H new ATOM 0 HG2 ARG A 12 2.778 2.550 -1.112 1.00 0.43 H new ATOM 0 HG3 ARG A 12 4.177 3.218 -1.930 1.00 0.43 H new ATOM 0 HD2 ARG A 12 1.559 2.370 -3.204 1.00 0.42 H new ATOM 0 HD3 ARG A 12 2.138 4.010 -2.991 1.00 0.42 H new ATOM 0 HE ARG A 12 4.093 2.637 -4.513 1.00 1.07 H new ATOM 0 HH11 ARG A 12 0.737 3.733 -4.757 1.00 1.25 H new ATOM 0 HH12 ARG A 12 0.785 3.858 -6.519 1.00 1.25 H new ATOM 0 HH21 ARG A 12 4.142 2.804 -6.774 1.00 2.15 H new ATOM 0 HH22 ARG A 12 2.706 3.334 -7.656 1.00 2.15 H new ATOM 182 N VAL A 13 6.692 1.128 -0.424 1.00 0.26 N ATOM 183 CA VAL A 13 8.131 0.992 -0.392 1.00 0.30 C ATOM 184 C VAL A 13 8.605 0.144 0.790 1.00 0.24 C ATOM 185 O VAL A 13 9.672 -0.466 0.737 1.00 0.40 O ATOM 186 CB VAL A 13 8.780 2.375 -0.368 1.00 0.41 C ATOM 187 CG1 VAL A 13 8.281 3.165 -1.559 1.00 1.45 C ATOM 188 CG2 VAL A 13 8.499 3.105 0.935 1.00 1.52 C ATOM 0 H VAL A 13 6.333 1.942 0.074 1.00 0.26 H new ATOM 0 HA VAL A 13 8.439 0.467 -1.296 1.00 0.30 H new ATOM 0 HB VAL A 13 9.862 2.263 -0.431 1.00 0.41 H new ATOM 0 HG11 VAL A 13 8.736 4.155 -1.555 1.00 1.45 H new ATOM 0 HG12 VAL A 13 8.550 2.646 -2.479 1.00 1.45 H new ATOM 0 HG13 VAL A 13 7.197 3.264 -1.502 1.00 1.45 H new ATOM 0 HG21 VAL A 13 8.977 4.084 0.914 1.00 1.52 H new ATOM 0 HG22 VAL A 13 7.423 3.229 1.058 1.00 1.52 H new ATOM 0 HG23 VAL A 13 8.895 2.526 1.769 1.00 1.52 H new ATOM 198 N ASN A 14 7.812 0.102 1.853 1.00 0.21 N ATOM 199 CA ASN A 14 8.145 -0.719 3.016 1.00 0.33 C ATOM 200 C ASN A 14 7.655 -2.146 2.800 1.00 0.35 C ATOM 201 O ASN A 14 8.310 -3.118 3.184 1.00 0.49 O ATOM 202 CB ASN A 14 7.510 -0.140 4.283 1.00 0.52 C ATOM 203 CG ASN A 14 7.941 -0.875 5.539 1.00 0.90 C ATOM 204 OD1 ASN A 14 9.071 -1.353 5.636 1.00 1.71 O ATOM 205 ND2 ASN A 14 7.043 -0.976 6.504 1.00 1.17 N ATOM 0 H ASN A 14 6.939 0.622 1.937 1.00 0.21 H new ATOM 0 HA ASN A 14 9.228 -0.723 3.139 1.00 0.33 H new ATOM 0 HB2 ASN A 14 7.779 0.912 4.372 1.00 0.52 H new ATOM 0 HB3 ASN A 14 6.425 -0.185 4.194 1.00 0.52 H new ATOM 0 HD21 ASN A 14 7.276 -1.464 7.369 1.00 1.17 H new ATOM 0 HD22 ASN A 14 6.117 -0.566 6.384 1.00 1.17 H new ATOM 212 N ASN A 15 6.508 -2.252 2.155 1.00 0.36 N ATOM 213 CA ASN A 15 5.875 -3.527 1.889 1.00 0.45 C ATOM 214 C ASN A 15 5.282 -3.507 0.489 1.00 0.73 C ATOM 215 O ASN A 15 4.120 -3.153 0.293 1.00 1.32 O ATOM 216 CB ASN A 15 4.782 -3.794 2.912 1.00 0.82 C ATOM 217 CG ASN A 15 4.126 -5.149 2.723 1.00 1.75 C ATOM 218 OD1 ASN A 15 2.866 -5.262 3.109 1.00 2.56 O flip ATOM 219 ND2 ASN A 15 4.749 -6.087 2.233 1.00 2.27 N flip ATOM 0 H ASN A 15 5.988 -1.450 1.799 1.00 0.36 H new ATOM 0 HA ASN A 15 6.618 -4.321 1.960 1.00 0.45 H new ATOM 0 HB2 ASN A 15 5.206 -3.736 3.915 1.00 0.82 H new ATOM 0 HB3 ASN A 15 4.024 -3.014 2.841 1.00 0.82 H new ATOM 0 HD21 ASN A 15 5.720 -5.961 1.947 1.00 2.27 H new ATOM 0 HD22 ASN A 15 4.295 -6.993 2.112 1.00 2.27 H new ATOM 241 N HIS A 17 3.693 -5.065 -1.599 1.00 1.47 N ATOM 242 CA HIS A 17 2.595 -5.948 -1.973 1.00 1.83 C ATOM 243 C HIS A 17 1.385 -5.717 -1.066 1.00 1.80 C ATOM 244 O HIS A 17 0.589 -6.626 -0.829 1.00 2.36 O ATOM 245 CB HIS A 17 3.019 -7.432 -1.965 1.00 2.49 C ATOM 246 CG HIS A 17 3.544 -7.955 -0.657 1.00 3.06 C ATOM 247 ND1 HIS A 17 4.869 -8.282 -0.457 1.00 3.61 N ATOM 248 CD2 HIS A 17 2.910 -8.250 0.502 1.00 3.81 C ATOM 249 CE1 HIS A 17 5.025 -8.757 0.765 1.00 4.43 C ATOM 250 NE2 HIS A 17 3.852 -8.747 1.366 1.00 4.56 N ATOM 0 HA HIS A 17 2.311 -5.703 -2.996 1.00 1.83 H new ATOM 0 HB2 HIS A 17 2.161 -8.037 -2.259 1.00 2.49 H new ATOM 0 HB3 HIS A 17 3.786 -7.575 -2.726 1.00 2.49 H new ATOM 0 HD2 HIS A 17 1.858 -8.118 0.708 1.00 3.81 H new ATOM 0 HE1 HIS A 17 5.955 -9.096 1.198 1.00 4.43 H new ATOM 0 HE2 HIS A 17 3.673 -9.059 2.321 1.00 4.56 H new ATOM 259 N VAL A 18 1.259 -4.499 -0.546 1.00 1.42 N ATOM 260 CA VAL A 18 0.088 -4.126 0.240 1.00 1.64 C ATOM 261 C VAL A 18 -0.727 -3.048 -0.485 1.00 1.68 C ATOM 262 O VAL A 18 -0.679 -1.858 -0.163 1.00 2.19 O ATOM 263 CB VAL A 18 0.468 -3.673 1.673 1.00 1.79 C ATOM 264 CG1 VAL A 18 1.435 -2.494 1.663 1.00 2.51 C ATOM 265 CG2 VAL A 18 -0.776 -3.346 2.486 1.00 2.52 C ATOM 0 H VAL A 18 1.950 -3.757 -0.654 1.00 1.42 H new ATOM 0 HA VAL A 18 -0.533 -5.016 0.345 1.00 1.64 H new ATOM 0 HB VAL A 18 0.982 -4.508 2.149 1.00 1.79 H new ATOM 0 HG11 VAL A 18 1.674 -2.210 2.688 1.00 2.51 H new ATOM 0 HG12 VAL A 18 2.350 -2.778 1.143 1.00 2.51 H new ATOM 0 HG13 VAL A 18 0.974 -1.649 1.151 1.00 2.51 H new ATOM 0 HG21 VAL A 18 -0.484 -3.031 3.488 1.00 2.52 H new ATOM 0 HG22 VAL A 18 -1.328 -2.542 1.999 1.00 2.52 H new ATOM 0 HG23 VAL A 18 -1.409 -4.231 2.554 1.00 2.52 H new ATOM 275 N CYS A 19 -1.466 -3.483 -1.487 1.00 1.57 N ATOM 276 CA CYS A 19 -2.294 -2.588 -2.275 1.00 1.91 C ATOM 277 C CYS A 19 -3.323 -3.387 -3.066 1.00 2.65 C ATOM 278 O CYS A 19 -4.483 -3.470 -2.612 1.00 3.17 O ATOM 279 CB CYS A 19 -1.426 -1.741 -3.215 1.00 1.69 C ATOM 280 SG CYS A 19 -2.373 -0.631 -4.303 1.00 1.79 S ATOM 281 OXT CYS A 19 -2.964 -3.956 -4.120 1.00 3.23 O ATOM 0 H CYS A 19 -1.510 -4.460 -1.777 1.00 1.57 H new ATOM 0 HA CYS A 19 -2.822 -1.914 -1.601 1.00 1.91 H new ATOM 0 HB2 CYS A 19 -0.737 -1.145 -2.617 1.00 1.69 H new ATOM 0 HB3 CYS A 19 -0.821 -2.406 -3.831 1.00 1.69 H new