USER MOD reduce.3.24.130724 H: found=0, std=0, add=102, rem=0, adj=1 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 -43:sc= 0.124 USER MOD Single : A 8 ASN : amide:sc= -0.486 X(o=-0.49,f=-0.12) USER MOD Single : A 14 ASN : amide:sc= 0.824 K(o=0.82,f=-0.47) USER MOD Single : A 15 ASN : amide:sc= -2.13! C(o=-2.1!,f=-9.8!) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 46 N ASP A 3 -6.599 -0.634 1.581 1.00 1.60 N ATOM 47 CA ASP A 3 -6.325 -0.348 0.175 1.00 1.40 C ATOM 48 C ASP A 3 -5.833 1.077 0.012 1.00 0.92 C ATOM 49 O ASP A 3 -5.281 1.465 -1.017 1.00 1.08 O ATOM 50 CB ASP A 3 -7.589 -0.579 -0.657 1.00 2.20 C ATOM 51 CG ASP A 3 -7.353 -0.449 -2.147 1.00 3.14 C ATOM 52 OD1 ASP A 3 -7.662 0.623 -2.708 1.00 3.82 O ATOM 53 OD2 ASP A 3 -6.835 -1.408 -2.764 1.00 3.65 O ATOM 0 HA ASP A 3 -5.544 -1.021 -0.178 1.00 1.40 H new ATOM 0 HB2 ASP A 3 -7.981 -1.573 -0.443 1.00 2.20 H new ATOM 0 HB3 ASP A 3 -8.353 0.137 -0.353 1.00 2.20 H new ATOM 58 N GLU A 4 -6.020 1.832 1.067 1.00 0.75 N ATOM 59 CA GLU A 4 -5.627 3.231 1.120 1.00 0.68 C ATOM 60 C GLU A 4 -4.110 3.375 1.057 1.00 0.52 C ATOM 61 O GLU A 4 -3.591 4.363 0.535 1.00 0.55 O ATOM 62 CB GLU A 4 -6.155 3.872 2.405 1.00 1.18 C ATOM 63 CG GLU A 4 -5.689 3.161 3.668 1.00 1.84 C ATOM 64 CD GLU A 4 -6.245 3.780 4.928 1.00 2.45 C ATOM 65 OE1 GLU A 4 -5.656 4.757 5.421 1.00 2.93 O ATOM 66 OE2 GLU A 4 -7.283 3.298 5.426 1.00 2.94 O ATOM 0 H GLU A 4 -6.454 1.494 1.926 1.00 0.75 H new ATOM 0 HA GLU A 4 -6.057 3.739 0.257 1.00 0.68 H new ATOM 0 HB2 GLU A 4 -5.833 4.913 2.442 1.00 1.18 H new ATOM 0 HB3 GLU A 4 -7.245 3.876 2.380 1.00 1.18 H new ATOM 0 HG2 GLU A 4 -5.988 2.114 3.621 1.00 1.84 H new ATOM 0 HG3 GLU A 4 -4.600 3.180 3.709 1.00 1.84 H new ATOM 73 N CYS A 5 -3.403 2.371 1.565 1.00 0.49 N ATOM 74 CA CYS A 5 -1.957 2.435 1.690 1.00 0.48 C ATOM 75 C CYS A 5 -1.278 2.479 0.322 1.00 0.36 C ATOM 76 O CYS A 5 -0.117 2.861 0.211 1.00 0.39 O ATOM 77 CB CYS A 5 -1.452 1.244 2.507 1.00 0.63 C ATOM 78 SG CYS A 5 -0.592 -0.036 1.539 1.00 1.15 S ATOM 0 H CYS A 5 -3.814 1.499 1.898 1.00 0.49 H new ATOM 0 HA CYS A 5 -1.700 3.358 2.210 1.00 0.48 H new ATOM 0 HB2 CYS A 5 -0.776 1.611 3.279 1.00 0.63 H new ATOM 0 HB3 CYS A 5 -2.299 0.786 3.017 1.00 0.63 H new ATOM 83 N CYS A 6 -2.011 2.104 -0.717 1.00 0.32 N ATOM 84 CA CYS A 6 -1.505 2.148 -2.077 1.00 0.36 C ATOM 85 C CYS A 6 -1.135 3.569 -2.487 1.00 0.27 C ATOM 86 O CYS A 6 -0.168 3.780 -3.209 1.00 0.38 O ATOM 87 CB CYS A 6 -2.570 1.608 -3.019 1.00 0.47 C ATOM 88 SG CYS A 6 -3.051 -0.119 -2.697 1.00 1.33 S ATOM 0 H CYS A 6 -2.969 1.762 -0.639 1.00 0.32 H new ATOM 0 HA CYS A 6 -0.604 1.537 -2.131 1.00 0.36 H new ATOM 0 HB2 CYS A 6 -3.456 2.239 -2.947 1.00 0.47 H new ATOM 0 HB3 CYS A 6 -2.206 1.686 -4.043 1.00 0.47 H new ATOM 93 N SER A 7 -1.899 4.544 -2.011 1.00 0.20 N ATOM 94 CA SER A 7 -1.654 5.938 -2.352 1.00 0.28 C ATOM 95 C SER A 7 -0.577 6.511 -1.436 1.00 0.27 C ATOM 96 O SER A 7 -0.104 7.633 -1.622 1.00 0.47 O ATOM 97 CB SER A 7 -2.951 6.747 -2.232 1.00 0.39 C ATOM 98 OG SER A 7 -2.798 8.052 -2.764 1.00 1.24 O ATOM 0 H SER A 7 -2.693 4.395 -1.388 1.00 0.20 H new ATOM 0 HA SER A 7 -1.306 5.999 -3.383 1.00 0.28 H new ATOM 0 HB2 SER A 7 -3.754 6.230 -2.758 1.00 0.39 H new ATOM 0 HB3 SER A 7 -3.246 6.812 -1.185 1.00 0.39 H new ATOM 0 HG SER A 7 -1.938 8.424 -2.477 1.00 1.24 H new ATOM 104 N ASN A 8 -0.187 5.710 -0.461 1.00 0.16 N ATOM 105 CA ASN A 8 0.820 6.092 0.512 1.00 0.16 C ATOM 106 C ASN A 8 2.151 5.489 0.128 1.00 0.14 C ATOM 107 O ASN A 8 2.352 4.281 0.275 1.00 0.18 O ATOM 108 CB ASN A 8 0.440 5.579 1.893 1.00 0.19 C ATOM 109 CG ASN A 8 -0.765 6.287 2.480 1.00 0.27 C ATOM 110 OD1 ASN A 8 -0.627 7.249 3.234 1.00 0.43 O ATOM 111 ND2 ASN A 8 -1.955 5.838 2.120 1.00 0.32 N ATOM 0 H ASN A 8 -0.562 4.772 -0.321 1.00 0.16 H new ATOM 0 HA ASN A 8 0.888 7.180 0.530 1.00 0.16 H new ATOM 0 HB2 ASN A 8 0.232 4.511 1.833 1.00 0.19 H new ATOM 0 HB3 ASN A 8 1.289 5.701 2.566 1.00 0.19 H new ATOM 0 HD21 ASN A 8 -2.799 6.292 2.470 1.00 0.32 H new ATOM 0 HD22 ASN A 8 -2.030 5.037 1.493 1.00 0.32 H new ATOM 118 N PRO A 9 3.089 6.299 -0.355 1.00 0.18 N ATOM 119 CA PRO A 9 4.379 5.797 -0.798 1.00 0.22 C ATOM 120 C PRO A 9 5.155 5.106 0.316 1.00 0.22 C ATOM 121 O PRO A 9 6.055 4.321 0.045 1.00 0.34 O ATOM 122 CB PRO A 9 5.113 7.051 -1.286 1.00 0.30 C ATOM 123 CG PRO A 9 4.409 8.188 -0.636 1.00 0.67 C ATOM 124 CD PRO A 9 2.978 7.758 -0.522 1.00 0.29 C ATOM 0 HA PRO A 9 4.271 5.034 -1.569 1.00 0.22 H new ATOM 0 HB2 PRO A 9 6.166 7.026 -1.005 1.00 0.30 H new ATOM 0 HB3 PRO A 9 5.075 7.133 -2.372 1.00 0.30 H new ATOM 0 HG2 PRO A 9 4.834 8.404 0.344 1.00 0.67 H new ATOM 0 HG3 PRO A 9 4.500 9.097 -1.230 1.00 0.67 H new ATOM 0 HD2 PRO A 9 2.481 8.226 0.328 1.00 0.29 H new ATOM 0 HD3 PRO A 9 2.404 8.021 -1.411 1.00 0.29 H new ATOM 132 N VAL A 10 4.775 5.366 1.563 1.00 0.18 N ATOM 133 CA VAL A 10 5.465 4.782 2.707 1.00 0.25 C ATOM 134 C VAL A 10 5.077 3.318 2.863 1.00 0.25 C ATOM 135 O VAL A 10 5.869 2.482 3.301 1.00 0.34 O ATOM 136 CB VAL A 10 5.152 5.553 4.009 1.00 0.40 C ATOM 137 CG1 VAL A 10 3.800 5.166 4.592 1.00 1.22 C ATOM 138 CG2 VAL A 10 6.263 5.365 5.030 1.00 1.26 C ATOM 0 H VAL A 10 3.995 5.976 1.806 1.00 0.18 H new ATOM 0 HA VAL A 10 6.537 4.853 2.522 1.00 0.25 H new ATOM 0 HB VAL A 10 5.098 6.611 3.753 1.00 0.40 H new ATOM 0 HG11 VAL A 10 3.622 5.733 5.506 1.00 1.22 H new ATOM 0 HG12 VAL A 10 3.015 5.388 3.869 1.00 1.22 H new ATOM 0 HG13 VAL A 10 3.793 4.100 4.819 1.00 1.22 H new ATOM 0 HG21 VAL A 10 6.020 5.917 5.938 1.00 1.26 H new ATOM 0 HG22 VAL A 10 6.365 4.306 5.266 1.00 1.26 H new ATOM 0 HG23 VAL A 10 7.201 5.737 4.619 1.00 1.26 H new ATOM 148 N CYS A 11 3.855 3.010 2.484 1.00 0.25 N ATOM 149 CA CYS A 11 3.385 1.639 2.536 1.00 0.33 C ATOM 150 C CYS A 11 4.036 0.820 1.433 1.00 0.31 C ATOM 151 O CYS A 11 4.588 -0.246 1.686 1.00 0.39 O ATOM 152 CB CYS A 11 1.861 1.554 2.414 1.00 0.46 C ATOM 153 SG CYS A 11 1.221 -0.158 2.443 1.00 1.29 S ATOM 0 H CYS A 11 3.172 3.684 2.139 1.00 0.25 H new ATOM 0 HA CYS A 11 3.666 1.233 3.508 1.00 0.33 H new ATOM 0 HB2 CYS A 11 1.407 2.117 3.230 1.00 0.46 H new ATOM 0 HB3 CYS A 11 1.552 2.033 1.485 1.00 0.46 H new ATOM 158 N ARG A 12 4.013 1.338 0.213 1.00 0.31 N ATOM 159 CA ARG A 12 4.475 0.567 -0.931 1.00 0.38 C ATOM 160 C ARG A 12 5.992 0.489 -1.031 1.00 0.34 C ATOM 161 O ARG A 12 6.528 -0.375 -1.723 1.00 0.45 O ATOM 162 CB ARG A 12 3.850 1.067 -2.233 1.00 0.45 C ATOM 163 CG ARG A 12 3.729 2.565 -2.300 1.00 0.43 C ATOM 164 CD ARG A 12 2.941 3.007 -3.519 1.00 0.42 C ATOM 165 NE ARG A 12 3.092 4.436 -3.786 1.00 1.07 N ATOM 166 CZ ARG A 12 2.387 5.104 -4.698 1.00 1.32 C ATOM 167 NH1 ARG A 12 1.461 4.483 -5.413 1.00 1.25 N ATOM 168 NH2 ARG A 12 2.610 6.395 -4.893 1.00 2.15 N ATOM 0 H ARG A 12 3.683 2.278 -0.008 1.00 0.31 H new ATOM 0 HA ARG A 12 4.133 -0.454 -0.765 1.00 0.38 H new ATOM 0 HB2 ARG A 12 4.452 0.720 -3.073 1.00 0.45 H new ATOM 0 HB3 ARG A 12 2.860 0.624 -2.346 1.00 0.45 H new ATOM 0 HG2 ARG A 12 3.240 2.932 -1.397 1.00 0.43 H new ATOM 0 HG3 ARG A 12 4.724 3.010 -2.328 1.00 0.43 H new ATOM 0 HD2 ARG A 12 3.272 2.440 -4.389 1.00 0.42 H new ATOM 0 HD3 ARG A 12 1.886 2.776 -3.371 1.00 0.42 H new ATOM 0 HE ARG A 12 3.780 4.954 -3.240 1.00 1.07 H new ATOM 0 HH11 ARG A 12 1.285 3.489 -5.267 1.00 1.25 H new ATOM 0 HH12 ARG A 12 0.924 4.999 -6.110 1.00 1.25 H new ATOM 0 HH21 ARG A 12 3.322 6.878 -4.345 1.00 2.15 H new ATOM 0 HH22 ARG A 12 2.070 6.906 -5.591 1.00 2.15 H new ATOM 182 N VAL A 13 6.681 1.375 -0.346 1.00 0.26 N ATOM 183 CA VAL A 13 8.125 1.338 -0.308 1.00 0.30 C ATOM 184 C VAL A 13 8.621 0.205 0.602 1.00 0.24 C ATOM 185 O VAL A 13 9.665 -0.393 0.343 1.00 0.40 O ATOM 186 CB VAL A 13 8.666 2.686 0.190 1.00 0.41 C ATOM 187 CG1 VAL A 13 8.180 2.938 1.596 1.00 1.45 C ATOM 188 CG2 VAL A 13 10.175 2.733 0.127 1.00 1.52 C ATOM 0 H VAL A 13 6.262 2.132 0.194 1.00 0.26 H new ATOM 0 HA VAL A 13 8.492 1.150 -1.317 1.00 0.30 H new ATOM 0 HB VAL A 13 8.291 3.473 -0.465 1.00 0.41 H new ATOM 0 HG11 VAL A 13 8.565 3.895 1.948 1.00 1.45 H new ATOM 0 HG12 VAL A 13 7.090 2.959 1.606 1.00 1.45 H new ATOM 0 HG13 VAL A 13 8.533 2.142 2.251 1.00 1.45 H new ATOM 0 HG21 VAL A 13 10.524 3.701 0.487 1.00 1.52 H new ATOM 0 HG22 VAL A 13 10.590 1.942 0.752 1.00 1.52 H new ATOM 0 HG23 VAL A 13 10.501 2.590 -0.903 1.00 1.52 H new ATOM 198 N ASN A 14 7.868 -0.100 1.662 1.00 0.21 N ATOM 199 CA ASN A 14 8.308 -1.114 2.619 1.00 0.33 C ATOM 200 C ASN A 14 7.570 -2.440 2.423 1.00 0.35 C ATOM 201 O ASN A 14 8.170 -3.508 2.527 1.00 0.49 O ATOM 202 CB ASN A 14 8.148 -0.616 4.067 1.00 0.52 C ATOM 203 CG ASN A 14 6.772 -0.873 4.663 1.00 0.90 C ATOM 204 OD1 ASN A 14 6.533 -1.915 5.273 1.00 1.71 O ATOM 205 ND2 ASN A 14 5.863 0.074 4.512 1.00 1.17 N ATOM 0 H ASN A 14 6.969 0.332 1.876 1.00 0.21 H new ATOM 0 HA ASN A 14 9.366 -1.293 2.431 1.00 0.33 H new ATOM 0 HB2 ASN A 14 8.899 -1.100 4.692 1.00 0.52 H new ATOM 0 HB3 ASN A 14 8.351 0.455 4.096 1.00 0.52 H new ATOM 0 HD21 ASN A 14 4.930 -0.047 4.907 1.00 1.17 H new ATOM 0 HD22 ASN A 14 6.094 0.926 4.001 1.00 1.17 H new ATOM 212 N ASN A 15 6.277 -2.373 2.132 1.00 0.36 N ATOM 213 CA ASN A 15 5.463 -3.565 1.987 1.00 0.45 C ATOM 214 C ASN A 15 5.830 -4.332 0.722 1.00 0.73 C ATOM 215 O ASN A 15 6.183 -3.753 -0.310 1.00 1.32 O ATOM 216 CB ASN A 15 3.971 -3.197 1.990 1.00 0.82 C ATOM 217 CG ASN A 15 3.264 -3.559 0.695 1.00 1.75 C ATOM 218 OD1 ASN A 15 2.850 -4.693 0.503 1.00 2.56 O ATOM 219 ND2 ASN A 15 3.106 -2.596 -0.191 1.00 2.27 N ATOM 0 H ASN A 15 5.771 -1.499 1.992 1.00 0.36 H new ATOM 0 HA ASN A 15 5.661 -4.217 2.838 1.00 0.45 H new ATOM 0 HB2 ASN A 15 3.479 -3.705 2.819 1.00 0.82 H new ATOM 0 HB3 ASN A 15 3.868 -2.126 2.166 1.00 0.82 H new ATOM 0 HD21 ASN A 15 2.625 -2.786 -1.070 1.00 2.27 H new ATOM 0 HD22 ASN A 15 3.465 -1.661 0.003 1.00 2.27 H new ATOM 241 N HIS A 17 3.979 -7.151 -1.298 1.00 1.47 N ATOM 242 CA HIS A 17 2.964 -7.156 -2.346 1.00 1.83 C ATOM 243 C HIS A 17 1.566 -7.220 -1.744 1.00 1.80 C ATOM 244 O HIS A 17 0.738 -8.035 -2.154 1.00 2.36 O ATOM 245 CB HIS A 17 3.167 -8.333 -3.313 1.00 2.49 C ATOM 246 CG HIS A 17 4.313 -8.157 -4.262 1.00 3.06 C ATOM 247 ND1 HIS A 17 4.221 -7.424 -5.424 1.00 3.61 N ATOM 248 CD2 HIS A 17 5.585 -8.619 -4.214 1.00 3.81 C ATOM 249 CE1 HIS A 17 5.384 -7.443 -6.048 1.00 4.43 C ATOM 250 NE2 HIS A 17 6.230 -8.162 -5.336 1.00 4.56 N ATOM 0 HA HIS A 17 3.068 -6.226 -2.906 1.00 1.83 H new ATOM 0 HB2 HIS A 17 3.326 -9.242 -2.733 1.00 2.49 H new ATOM 0 HB3 HIS A 17 2.253 -8.478 -3.888 1.00 2.49 H new ATOM 0 HD2 HIS A 17 6.013 -9.234 -3.436 1.00 3.81 H new ATOM 0 HE1 HIS A 17 5.606 -6.952 -6.984 1.00 4.43 H new ATOM 0 HE2 HIS A 17 7.203 -8.348 -5.579 1.00 4.56 H new ATOM 259 N VAL A 18 1.307 -6.366 -0.764 1.00 1.42 N ATOM 260 CA VAL A 18 -0.018 -6.291 -0.159 1.00 1.64 C ATOM 261 C VAL A 18 -0.962 -5.535 -1.085 1.00 1.68 C ATOM 262 O VAL A 18 -2.110 -5.932 -1.284 1.00 2.19 O ATOM 263 CB VAL A 18 0.012 -5.610 1.231 1.00 1.79 C ATOM 264 CG1 VAL A 18 -1.389 -5.497 1.814 1.00 2.51 C ATOM 265 CG2 VAL A 18 0.917 -6.380 2.180 1.00 2.52 C ATOM 0 H VAL A 18 1.991 -5.719 -0.372 1.00 1.42 H new ATOM 0 HA VAL A 18 -0.373 -7.311 -0.015 1.00 1.64 H new ATOM 0 HB VAL A 18 0.410 -4.603 1.105 1.00 1.79 H new ATOM 0 HG11 VAL A 18 -1.339 -5.015 2.790 1.00 2.51 H new ATOM 0 HG12 VAL A 18 -2.014 -4.902 1.147 1.00 2.51 H new ATOM 0 HG13 VAL A 18 -1.819 -6.493 1.922 1.00 2.51 H new ATOM 0 HG21 VAL A 18 0.927 -5.888 3.153 1.00 2.52 H new ATOM 0 HG22 VAL A 18 0.544 -7.398 2.292 1.00 2.52 H new ATOM 0 HG23 VAL A 18 1.929 -6.406 1.776 1.00 2.52 H new ATOM 275 N CYS A 19 -0.456 -4.464 -1.676 1.00 1.57 N ATOM 276 CA CYS A 19 -1.222 -3.698 -2.643 1.00 1.91 C ATOM 277 C CYS A 19 -0.973 -4.245 -4.044 1.00 2.65 C ATOM 278 O CYS A 19 -1.843 -4.979 -4.558 1.00 3.17 O ATOM 279 CB CYS A 19 -0.858 -2.212 -2.579 1.00 1.69 C ATOM 280 SG CYS A 19 -1.733 -1.188 -3.807 1.00 1.79 S ATOM 281 OXT CYS A 19 0.111 -3.972 -4.613 1.00 3.23 O ATOM 0 H CYS A 19 0.483 -4.106 -1.502 1.00 1.57 H new ATOM 0 HA CYS A 19 -2.281 -3.794 -2.402 1.00 1.91 H new ATOM 0 HB2 CYS A 19 -1.081 -1.835 -1.581 1.00 1.69 H new ATOM 0 HB3 CYS A 19 0.216 -2.104 -2.728 1.00 1.69 H new