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= -1.27 F(o=-3!,f=-1.3) USER MOD Single : A 14 ASN : amide:sc= -0.627! X(o=-0.63!,f=-0.99) USER MOD Single : A 15 ASN : amide:sc= -6.13! C(o=-6.1!,f=-12!) USER MOD Single : A 17 HIS : no HD1:sc=-0.00514 X(o=-0.0051,f=-0.0067) USER MOD ----------------------------------------------------------------- ATOM 46 N ASP A 3 -6.884 -1.306 -0.950 1.00 1.60 N ATOM 47 CA ASP A 3 -5.641 -0.728 -1.444 1.00 1.40 C ATOM 48 C ASP A 3 -5.540 0.732 -1.031 1.00 0.92 C ATOM 49 O ASP A 3 -5.410 1.624 -1.869 1.00 1.08 O ATOM 50 CB ASP A 3 -5.542 -0.840 -2.964 1.00 2.20 C ATOM 51 CG ASP A 3 -5.475 -2.273 -3.446 1.00 3.14 C ATOM 52 OD1 ASP A 3 -6.479 -2.766 -4.003 1.00 3.82 O ATOM 53 OD2 ASP A 3 -4.425 -2.915 -3.273 1.00 3.65 O ATOM 0 HA ASP A 3 -4.816 -1.288 -1.004 1.00 1.40 H new ATOM 0 HB2 ASP A 3 -6.404 -0.350 -3.416 1.00 2.20 H new ATOM 0 HB3 ASP A 3 -4.656 -0.305 -3.306 1.00 2.20 H new ATOM 58 N GLU A 4 -5.595 0.967 0.266 1.00 0.75 N ATOM 59 CA GLU A 4 -5.589 2.304 0.802 1.00 0.68 C ATOM 60 C GLU A 4 -4.162 2.817 0.923 1.00 0.52 C ATOM 61 O GLU A 4 -3.812 3.856 0.362 1.00 0.55 O ATOM 62 CB GLU A 4 -6.275 2.313 2.164 1.00 1.18 C ATOM 63 CG GLU A 4 -6.333 3.687 2.783 1.00 1.84 C ATOM 64 CD GLU A 4 -7.181 4.647 1.974 1.00 2.45 C ATOM 65 OE1 GLU A 4 -6.608 5.472 1.233 1.00 2.93 O ATOM 66 OE2 GLU A 4 -8.423 4.585 2.073 1.00 2.94 O ATOM 0 H GLU A 4 -5.645 0.233 0.973 1.00 0.75 H new ATOM 0 HA GLU A 4 -6.134 2.963 0.126 1.00 0.68 H new ATOM 0 HB2 GLU A 4 -7.288 1.925 2.057 1.00 1.18 H new ATOM 0 HB3 GLU A 4 -5.745 1.639 2.837 1.00 1.18 H new ATOM 0 HG2 GLU A 4 -6.737 3.611 3.793 1.00 1.84 H new ATOM 0 HG3 GLU A 4 -5.322 4.086 2.873 1.00 1.84 H new ATOM 73 N CYS A 5 -3.324 2.062 1.626 1.00 0.49 N ATOM 74 CA CYS A 5 -1.950 2.460 1.854 1.00 0.48 C ATOM 75 C CYS A 5 -1.152 2.422 0.550 1.00 0.36 C ATOM 76 O CYS A 5 -0.025 2.903 0.482 1.00 0.39 O ATOM 77 CB CYS A 5 -1.310 1.540 2.883 1.00 0.63 C ATOM 78 SG CYS A 5 -0.593 0.027 2.174 1.00 1.15 S ATOM 0 H CYS A 5 -3.579 1.169 2.047 1.00 0.49 H new ATOM 0 HA CYS A 5 -1.943 3.483 2.231 1.00 0.48 H new ATOM 0 HB2 CYS A 5 -0.529 2.088 3.410 1.00 0.63 H new ATOM 0 HB3 CYS A 5 -2.060 1.262 3.624 1.00 0.63 H new ATOM 83 N CYS A 6 -1.750 1.849 -0.484 1.00 0.32 N ATOM 84 CA CYS A 6 -1.135 1.792 -1.800 1.00 0.36 C ATOM 85 C CYS A 6 -0.938 3.197 -2.365 1.00 0.27 C ATOM 86 O CYS A 6 -0.030 3.435 -3.156 1.00 0.38 O ATOM 87 CB CYS A 6 -2.018 0.973 -2.732 1.00 0.47 C ATOM 88 SG CYS A 6 -1.271 0.582 -4.344 1.00 1.33 S ATOM 0 H CYS A 6 -2.671 1.413 -0.434 1.00 0.32 H new ATOM 0 HA CYS A 6 -0.156 1.320 -1.714 1.00 0.36 H new ATOM 0 HB2 CYS A 6 -2.281 0.040 -2.234 1.00 0.47 H new ATOM 0 HB3 CYS A 6 -2.947 1.517 -2.901 1.00 0.47 H new ATOM 93 N SER A 7 -1.780 4.131 -1.930 1.00 0.20 N ATOM 94 CA SER A 7 -1.679 5.521 -2.363 1.00 0.28 C ATOM 95 C SER A 7 -0.678 6.273 -1.486 1.00 0.27 C ATOM 96 O SER A 7 -0.518 7.489 -1.592 1.00 0.47 O ATOM 97 CB SER A 7 -3.057 6.180 -2.281 1.00 0.39 C ATOM 98 OG SER A 7 -4.052 5.348 -2.864 1.00 1.24 O ATOM 0 H SER A 7 -2.542 3.949 -1.276 1.00 0.20 H new ATOM 0 HA SER A 7 -1.327 5.554 -3.394 1.00 0.28 H new ATOM 0 HB2 SER A 7 -3.308 6.379 -1.239 1.00 0.39 H new ATOM 0 HB3 SER A 7 -3.036 7.142 -2.793 1.00 0.39 H new ATOM 0 HG SER A 7 -4.925 5.788 -2.799 1.00 1.24 H new ATOM 104 N ASN A 8 0.000 5.522 -0.630 1.00 0.16 N ATOM 105 CA ASN A 8 0.935 6.073 0.337 1.00 0.16 C ATOM 106 C ASN A 8 2.333 5.581 0.035 1.00 0.14 C ATOM 107 O ASN A 8 2.611 4.387 0.157 1.00 0.18 O ATOM 108 CB ASN A 8 0.556 5.615 1.737 1.00 0.19 C ATOM 109 CG ASN A 8 -0.754 6.214 2.222 1.00 0.27 C ATOM 110 OD1 ASN A 8 -1.871 5.629 1.809 1.00 0.43 O flip ATOM 111 ND2 ASN A 8 -0.765 7.215 2.938 1.00 0.32 N flip ATOM 0 H ASN A 8 -0.085 4.506 -0.588 1.00 0.16 H new ATOM 0 HA ASN A 8 0.901 7.161 0.277 1.00 0.16 H new ATOM 0 HB2 ASN A 8 0.479 4.528 1.750 1.00 0.19 H new ATOM 0 HB3 ASN A 8 1.352 5.886 2.430 1.00 0.19 H new ATOM 0 HD21 ASN A 8 0.114 7.638 3.236 1.00 0.32 H new ATOM 0 HD22 ASN A 8 -1.653 7.621 3.233 1.00 0.32 H new ATOM 118 N PRO A 9 3.243 6.480 -0.338 1.00 0.18 N ATOM 119 CA PRO A 9 4.597 6.098 -0.722 1.00 0.22 C ATOM 120 C PRO A 9 5.376 5.443 0.414 1.00 0.22 C ATOM 121 O PRO A 9 6.398 4.804 0.180 1.00 0.34 O ATOM 122 CB PRO A 9 5.244 7.425 -1.130 1.00 0.30 C ATOM 123 CG PRO A 9 4.437 8.468 -0.442 1.00 0.67 C ATOM 124 CD PRO A 9 3.036 7.936 -0.426 1.00 0.29 C ATOM 0 HA PRO A 9 4.592 5.351 -1.515 1.00 0.22 H new ATOM 0 HB2 PRO A 9 6.289 7.467 -0.823 1.00 0.30 H new ATOM 0 HB3 PRO A 9 5.224 7.559 -2.212 1.00 0.30 H new ATOM 0 HG2 PRO A 9 4.802 8.645 0.570 1.00 0.67 H new ATOM 0 HG3 PRO A 9 4.491 9.420 -0.971 1.00 0.67 H new ATOM 0 HD2 PRO A 9 2.468 8.316 0.423 1.00 0.29 H new ATOM 0 HD3 PRO A 9 2.487 8.213 -1.326 1.00 0.29 H new ATOM 132 N VAL A 10 4.884 5.590 1.634 1.00 0.18 N ATOM 133 CA VAL A 10 5.528 4.985 2.792 1.00 0.25 C ATOM 134 C VAL A 10 5.084 3.532 2.952 1.00 0.25 C ATOM 135 O VAL A 10 5.830 2.689 3.454 1.00 0.34 O ATOM 136 CB VAL A 10 5.228 5.776 4.085 1.00 0.40 C ATOM 137 CG1 VAL A 10 5.886 5.127 5.293 1.00 1.22 C ATOM 138 CG2 VAL A 10 5.694 7.216 3.940 1.00 1.26 C ATOM 0 H VAL A 10 4.041 6.123 1.849 1.00 0.18 H new ATOM 0 HA VAL A 10 6.604 5.013 2.622 1.00 0.25 H new ATOM 0 HB VAL A 10 4.150 5.766 4.244 1.00 0.40 H new ATOM 0 HG11 VAL A 10 5.657 5.706 6.187 1.00 1.22 H new ATOM 0 HG12 VAL A 10 5.508 4.112 5.412 1.00 1.22 H new ATOM 0 HG13 VAL A 10 6.966 5.097 5.147 1.00 1.22 H new ATOM 0 HG21 VAL A 10 5.477 7.763 4.858 1.00 1.26 H new ATOM 0 HG22 VAL A 10 6.768 7.234 3.752 1.00 1.26 H new ATOM 0 HG23 VAL A 10 5.172 7.685 3.106 1.00 1.26 H new ATOM 148 N CYS A 11 3.884 3.216 2.500 1.00 0.25 N ATOM 149 CA CYS A 11 3.422 1.847 2.588 1.00 0.33 C ATOM 150 C CYS A 11 3.966 1.028 1.429 1.00 0.31 C ATOM 151 O CYS A 11 4.451 -0.083 1.624 1.00 0.39 O ATOM 152 CB CYS A 11 1.898 1.744 2.623 1.00 0.46 C ATOM 153 SG CYS A 11 1.306 0.035 2.885 1.00 1.29 S ATOM 0 H CYS A 11 3.227 3.872 2.078 1.00 0.25 H new ATOM 0 HA CYS A 11 3.799 1.448 3.530 1.00 0.33 H new ATOM 0 HB2 CYS A 11 1.514 2.382 3.419 1.00 0.46 H new ATOM 0 HB3 CYS A 11 1.492 2.124 1.686 1.00 0.46 H new ATOM 158 N ARG A 12 3.924 1.585 0.225 1.00 0.31 N ATOM 159 CA ARG A 12 4.329 0.832 -0.953 1.00 0.38 C ATOM 160 C ARG A 12 5.831 0.615 -1.030 1.00 0.34 C ATOM 161 O ARG A 12 6.301 -0.260 -1.752 1.00 0.45 O ATOM 162 CB ARG A 12 3.788 1.448 -2.239 1.00 0.45 C ATOM 163 CG ARG A 12 3.874 2.945 -2.272 1.00 0.43 C ATOM 164 CD ARG A 12 3.131 3.510 -3.467 1.00 0.42 C ATOM 165 NE ARG A 12 3.355 4.944 -3.644 1.00 1.07 N ATOM 166 CZ ARG A 12 2.490 5.766 -4.241 1.00 1.32 C ATOM 167 NH1 ARG A 12 1.304 5.320 -4.631 1.00 1.25 N ATOM 168 NH2 ARG A 12 2.805 7.039 -4.428 1.00 2.15 N ATOM 0 H ARG A 12 3.618 2.541 0.041 1.00 0.31 H new ATOM 0 HA ARG A 12 3.878 -0.155 -0.846 1.00 0.38 H new ATOM 0 HB2 ARG A 12 4.341 1.042 -3.086 1.00 0.45 H new ATOM 0 HB3 ARG A 12 2.747 1.150 -2.365 1.00 0.45 H new ATOM 0 HG2 ARG A 12 3.456 3.356 -1.353 1.00 0.43 H new ATOM 0 HG3 ARG A 12 4.919 3.251 -2.312 1.00 0.43 H new ATOM 0 HD2 ARG A 12 3.446 2.983 -4.368 1.00 0.42 H new ATOM 0 HD3 ARG A 12 2.064 3.325 -3.347 1.00 0.42 H new ATOM 0 HE ARG A 12 4.226 5.340 -3.290 1.00 1.07 H new ATOM 0 HH11 ARG A 12 1.049 4.345 -4.475 1.00 1.25 H new ATOM 0 HH12 ARG A 12 0.646 5.952 -5.087 1.00 1.25 H new ATOM 0 HH21 ARG A 12 3.710 7.392 -4.116 1.00 2.15 H new ATOM 0 HH22 ARG A 12 2.143 7.666 -4.885 1.00 2.15 H new ATOM 182 N VAL A 13 6.576 1.399 -0.283 1.00 0.26 N ATOM 183 CA VAL A 13 8.009 1.230 -0.210 1.00 0.30 C ATOM 184 C VAL A 13 8.372 0.020 0.657 1.00 0.24 C ATOM 185 O VAL A 13 9.273 -0.748 0.316 1.00 0.40 O ATOM 186 CB VAL A 13 8.666 2.499 0.354 1.00 0.41 C ATOM 187 CG1 VAL A 13 8.082 2.828 1.704 1.00 1.45 C ATOM 188 CG2 VAL A 13 10.161 2.343 0.462 1.00 1.52 C ATOM 0 H VAL A 13 6.210 2.163 0.285 1.00 0.26 H new ATOM 0 HA VAL A 13 8.383 1.055 -1.219 1.00 0.30 H new ATOM 0 HB VAL A 13 8.462 3.317 -0.337 1.00 0.41 H new ATOM 0 HG11 VAL A 13 8.554 3.729 2.095 1.00 1.45 H new ATOM 0 HG12 VAL A 13 7.009 2.994 1.606 1.00 1.45 H new ATOM 0 HG13 VAL A 13 8.259 1.999 2.389 1.00 1.45 H new ATOM 0 HG21 VAL A 13 10.594 3.259 0.864 1.00 1.52 H new ATOM 0 HG22 VAL A 13 10.393 1.510 1.125 1.00 1.52 H new ATOM 0 HG23 VAL A 13 10.579 2.147 -0.526 1.00 1.52 H new ATOM 198 N ASN A 14 7.664 -0.162 1.771 1.00 0.21 N ATOM 199 CA ASN A 14 7.976 -1.266 2.671 1.00 0.33 C ATOM 200 C ASN A 14 7.225 -2.532 2.270 1.00 0.35 C ATOM 201 O ASN A 14 7.715 -3.643 2.479 1.00 0.49 O ATOM 202 CB ASN A 14 7.671 -0.905 4.134 1.00 0.52 C ATOM 203 CG ASN A 14 6.192 -0.931 4.478 1.00 0.90 C ATOM 204 OD1 ASN A 14 5.637 -1.974 4.826 1.00 1.71 O ATOM 205 ND2 ASN A 14 5.546 0.217 4.415 1.00 1.17 N ATOM 0 H ASN A 14 6.886 0.428 2.066 1.00 0.21 H new ATOM 0 HA ASN A 14 9.046 -1.458 2.586 1.00 0.33 H new ATOM 0 HB2 ASN A 14 8.198 -1.600 4.787 1.00 0.52 H new ATOM 0 HB3 ASN A 14 8.065 0.090 4.342 1.00 0.52 H new ATOM 0 HD21 ASN A 14 4.556 0.259 4.659 1.00 1.17 H new ATOM 0 HD22 ASN A 14 6.036 1.063 4.123 1.00 1.17 H new ATOM 212 N ASN A 15 6.042 -2.367 1.690 1.00 0.36 N ATOM 213 CA ASN A 15 5.241 -3.493 1.271 1.00 0.45 C ATOM 214 C ASN A 15 5.902 -4.218 0.113 1.00 0.73 C ATOM 215 O ASN A 15 6.386 -3.615 -0.849 1.00 1.32 O ATOM 216 CB ASN A 15 3.805 -3.041 0.934 1.00 0.82 C ATOM 217 CG ASN A 15 3.405 -3.124 -0.544 1.00 1.75 C ATOM 218 OD1 ASN A 15 3.555 -4.150 -1.209 1.00 2.56 O ATOM 219 ND2 ASN A 15 2.838 -2.043 -1.050 1.00 2.27 N ATOM 0 H ASN A 15 5.621 -1.457 1.502 1.00 0.36 H new ATOM 0 HA ASN A 15 5.170 -4.203 2.095 1.00 0.45 H new ATOM 0 HB2 ASN A 15 3.109 -3.648 1.513 1.00 0.82 H new ATOM 0 HB3 ASN A 15 3.682 -2.010 1.266 1.00 0.82 H new ATOM 0 HD21 ASN A 15 2.511 -2.043 -2.016 1.00 2.27 H new ATOM 0 HD22 ASN A 15 2.728 -1.208 -0.474 1.00 2.27 H new ATOM 241 N HIS A 17 4.401 -7.047 -1.748 1.00 1.47 N ATOM 242 CA HIS A 17 3.439 -7.234 -2.827 1.00 1.83 C ATOM 243 C HIS A 17 2.004 -7.170 -2.319 1.00 1.80 C ATOM 244 O HIS A 17 1.193 -8.048 -2.618 1.00 2.36 O ATOM 245 CB HIS A 17 3.670 -8.571 -3.547 1.00 2.49 C ATOM 246 CG HIS A 17 4.716 -8.509 -4.618 1.00 3.06 C ATOM 247 ND1 HIS A 17 5.855 -9.281 -4.607 1.00 3.61 N ATOM 248 CD2 HIS A 17 4.781 -7.765 -5.746 1.00 3.81 C ATOM 249 CE1 HIS A 17 6.576 -9.012 -5.679 1.00 4.43 C ATOM 250 NE2 HIS A 17 5.946 -8.096 -6.387 1.00 4.56 N ATOM 0 HA HIS A 17 3.592 -6.417 -3.533 1.00 1.83 H new ATOM 0 HB2 HIS A 17 3.959 -9.323 -2.813 1.00 2.49 H new ATOM 0 HB3 HIS A 17 2.730 -8.902 -3.989 1.00 2.49 H new ATOM 0 HD2 HIS A 17 4.050 -7.044 -6.080 1.00 3.81 H new ATOM 0 HE1 HIS A 17 7.522 -9.466 -5.933 1.00 4.43 H new ATOM 0 HE2 HIS A 17 6.272 -7.699 -7.268 1.00 4.56 H new ATOM 259 N VAL A 18 1.676 -6.143 -1.546 1.00 1.42 N ATOM 260 CA VAL A 18 0.282 -5.946 -1.159 1.00 1.64 C ATOM 261 C VAL A 18 -0.379 -5.006 -2.156 1.00 1.68 C ATOM 262 O VAL A 18 -1.567 -5.121 -2.446 1.00 2.19 O ATOM 263 CB VAL A 18 0.111 -5.419 0.292 1.00 1.79 C ATOM 264 CG1 VAL A 18 0.400 -3.931 0.399 1.00 2.51 C ATOM 265 CG2 VAL A 18 -1.286 -5.729 0.810 1.00 2.52 C ATOM 0 H VAL A 18 2.332 -5.452 -1.183 1.00 1.42 H new ATOM 0 HA VAL A 18 -0.205 -6.921 -1.175 1.00 1.64 H new ATOM 0 HB VAL A 18 0.843 -5.936 0.912 1.00 1.79 H new ATOM 0 HG11 VAL A 18 0.267 -3.608 1.432 1.00 2.51 H new ATOM 0 HG12 VAL A 18 1.426 -3.736 0.087 1.00 2.51 H new ATOM 0 HG13 VAL A 18 -0.286 -3.380 -0.244 1.00 2.51 H new ATOM 0 HG21 VAL A 18 -1.388 -5.353 1.828 1.00 2.52 H new ATOM 0 HG22 VAL A 18 -2.026 -5.249 0.170 1.00 2.52 H new ATOM 0 HG23 VAL A 18 -1.445 -6.807 0.804 1.00 2.52 H new ATOM 275 N CYS A 19 0.428 -4.102 -2.698 1.00 1.57 N ATOM 276 CA CYS A 19 0.011 -3.204 -3.758 1.00 1.91 C ATOM 277 C CYS A 19 1.211 -2.387 -4.204 1.00 2.65 C ATOM 278 O CYS A 19 1.620 -1.476 -3.457 1.00 3.17 O ATOM 279 CB CYS A 19 -1.128 -2.277 -3.314 1.00 1.69 C ATOM 280 SG CYS A 19 -1.871 -1.325 -4.684 1.00 1.79 S ATOM 281 OXT CYS A 19 1.763 -2.679 -5.285 1.00 3.23 O ATOM 0 H CYS A 19 1.398 -3.974 -2.409 1.00 1.57 H new ATOM 0 HA CYS A 19 -0.371 -3.800 -4.586 1.00 1.91 H new ATOM 0 HB2 CYS A 19 -1.904 -2.873 -2.834 1.00 1.69 H new ATOM 0 HB3 CYS A 19 -0.749 -1.583 -2.564 1.00 1.69 H new