USER MOD reduce.3.24.130724 H: found=0, std=0, add=99, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 99 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 1 ARG N :NH3+ -171:sc= -0.0614 (180deg=-0.182) USER MOD Single : A 2 LYS NZ :NH3+ -150:sc= -1.2 (180deg=-2.58!) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 57:sc= 0.131 USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 GLN : amide:sc= 0.136 X(o=0.14,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.432 K(o=-0.43,f=-3.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 5.684 8.029 -0.050 1.00 3.89 N ATOM 2 CA ARG A 1 6.767 7.532 0.829 1.00 3.38 C ATOM 3 C ARG A 1 6.357 6.242 1.530 1.00 2.30 C ATOM 4 O ARG A 1 7.206 5.476 1.987 1.00 2.51 O ATOM 5 CB ARG A 1 7.143 8.586 1.871 1.00 4.31 C ATOM 6 CG ARG A 1 7.882 9.783 1.297 1.00 5.04 C ATOM 7 CD ARG A 1 8.199 10.800 2.380 1.00 5.93 C ATOM 8 NE ARG A 1 9.005 11.910 1.874 1.00 6.73 N ATOM 9 CZ ARG A 1 9.238 13.035 2.555 1.00 7.76 C ATOM 10 NH1 ARG A 1 8.709 13.207 3.760 1.00 8.16 N ATOM 11 NH2 ARG A 1 10.002 13.983 2.027 1.00 8.60 N ATOM 0 H1 ARG A 1 6.040 8.817 -0.628 1.00 3.89 H new ATOM 0 H2 ARG A 1 5.362 7.261 -0.673 1.00 3.89 H new ATOM 0 H3 ARG A 1 4.888 8.359 0.532 1.00 3.89 H new ATOM 0 HA ARG A 1 7.633 7.327 0.200 1.00 3.38 H new ATOM 0 HB2 ARG A 1 6.236 8.934 2.365 1.00 4.31 H new ATOM 0 HB3 ARG A 1 7.764 8.121 2.636 1.00 4.31 H new ATOM 0 HG2 ARG A 1 8.806 9.451 0.824 1.00 5.04 H new ATOM 0 HG3 ARG A 1 7.276 10.250 0.521 1.00 5.04 H new ATOM 0 HD2 ARG A 1 7.269 11.188 2.796 1.00 5.93 H new ATOM 0 HD3 ARG A 1 8.731 10.308 3.194 1.00 5.93 H new ATOM 0 HE ARG A 1 9.414 11.820 0.944 1.00 6.73 H new ATOM 0 HH11 ARG A 1 8.123 12.479 4.168 1.00 8.16 H new ATOM 0 HH12 ARG A 1 8.889 14.067 4.278 1.00 8.16 H new ATOM 0 HH21 ARG A 1 10.411 13.852 1.102 1.00 8.60 H new ATOM 0 HH22 ARG A 1 10.180 14.842 2.546 1.00 8.60 H new ATOM 27 N LYS A 2 5.056 5.999 1.625 1.00 1.85 N ATOM 28 CA LYS A 2 4.560 4.789 2.261 1.00 1.47 C ATOM 29 C LYS A 2 3.921 3.868 1.235 1.00 1.21 C ATOM 30 O LYS A 2 2.716 3.631 1.268 1.00 1.99 O ATOM 31 CB LYS A 2 3.548 5.122 3.362 1.00 2.41 C ATOM 32 CG LYS A 2 4.115 5.979 4.481 1.00 3.34 C ATOM 33 CD LYS A 2 3.118 6.167 5.619 1.00 4.07 C ATOM 34 CE LYS A 2 3.133 5.005 6.604 1.00 4.97 C ATOM 35 NZ LYS A 2 2.586 3.747 6.029 1.00 5.50 N ATOM 0 H LYS A 2 4.330 6.621 1.271 1.00 1.85 H new ATOM 0 HA LYS A 2 5.411 4.279 2.714 1.00 1.47 H new ATOM 0 HB2 LYS A 2 2.698 5.639 2.916 1.00 2.41 H new ATOM 0 HB3 LYS A 2 3.169 4.192 3.786 1.00 2.41 H new ATOM 0 HG2 LYS A 2 5.023 5.516 4.868 1.00 3.34 H new ATOM 0 HG3 LYS A 2 4.399 6.953 4.083 1.00 3.34 H new ATOM 0 HD2 LYS A 2 3.346 7.092 6.149 1.00 4.07 H new ATOM 0 HD3 LYS A 2 2.115 6.276 5.205 1.00 4.07 H new ATOM 0 HE2 LYS A 2 4.156 4.831 6.936 1.00 4.97 H new ATOM 0 HE3 LYS A 2 2.553 5.277 7.486 1.00 4.97 H new ATOM 0 HZ1 LYS A 2 2.152 3.180 6.785 1.00 5.50 H new ATOM 0 HZ2 LYS A 2 1.868 3.976 5.312 1.00 5.50 H new ATOM 0 HZ3 LYS A 2 3.355 3.204 5.587 1.00 5.50 H new ATOM 49 N VAL A 3 4.725 3.359 0.316 1.00 1.00 N ATOM 50 CA VAL A 3 4.236 2.417 -0.681 1.00 0.81 C ATOM 51 C VAL A 3 5.070 1.135 -0.653 1.00 0.68 C ATOM 52 O VAL A 3 5.930 0.919 -1.512 1.00 0.89 O ATOM 53 CB VAL A 3 4.255 3.026 -2.104 1.00 1.19 C ATOM 54 CG1 VAL A 3 3.644 2.068 -3.118 1.00 1.82 C ATOM 55 CG2 VAL A 3 3.521 4.357 -2.131 1.00 2.01 C ATOM 0 H VAL A 3 5.718 3.581 0.238 1.00 1.00 H new ATOM 0 HA VAL A 3 3.201 2.183 -0.430 1.00 0.81 H new ATOM 0 HB VAL A 3 5.296 3.197 -2.378 1.00 1.19 H new ATOM 0 HG11 VAL A 3 3.670 2.522 -4.109 1.00 1.82 H new ATOM 0 HG12 VAL A 3 4.213 1.138 -3.129 1.00 1.82 H new ATOM 0 HG13 VAL A 3 2.611 1.857 -2.843 1.00 1.82 H new ATOM 0 HG21 VAL A 3 3.547 4.766 -3.141 1.00 2.01 H new ATOM 0 HG22 VAL A 3 2.485 4.207 -1.827 1.00 2.01 H new ATOM 0 HG23 VAL A 3 4.004 5.053 -1.445 1.00 2.01 H new ATOM 65 N PRO A 4 4.846 0.282 0.360 1.00 0.61 N ATOM 66 CA PRO A 4 5.539 -0.994 0.487 1.00 0.79 C ATOM 67 C PRO A 4 4.828 -2.120 -0.271 1.00 0.95 C ATOM 68 O PRO A 4 4.176 -1.877 -1.292 1.00 1.76 O ATOM 69 CB PRO A 4 5.501 -1.230 1.995 1.00 0.96 C ATOM 70 CG PRO A 4 4.212 -0.624 2.439 1.00 0.77 C ATOM 71 CD PRO A 4 3.914 0.505 1.481 1.00 0.75 C ATOM 0 HA PRO A 4 6.544 -0.979 0.064 1.00 0.79 H new ATOM 0 HB2 PRO A 4 5.541 -2.293 2.231 1.00 0.96 H new ATOM 0 HB3 PRO A 4 6.351 -0.761 2.491 1.00 0.96 H new ATOM 0 HG2 PRO A 4 3.412 -1.364 2.427 1.00 0.77 H new ATOM 0 HG3 PRO A 4 4.289 -0.254 3.462 1.00 0.77 H new ATOM 0 HD2 PRO A 4 2.877 0.481 1.147 1.00 0.75 H new ATOM 0 HD3 PRO A 4 4.077 1.477 1.947 1.00 0.75 H new ATOM 79 N THR A 5 4.964 -3.345 0.222 1.00 1.01 N ATOM 80 CA THR A 5 4.339 -4.503 -0.402 1.00 1.21 C ATOM 81 C THR A 5 2.816 -4.371 -0.414 1.00 0.94 C ATOM 82 O THR A 5 2.190 -4.176 0.629 1.00 1.74 O ATOM 83 CB THR A 5 4.738 -5.789 0.344 1.00 2.13 C ATOM 84 OG1 THR A 5 6.161 -5.824 0.517 1.00 2.94 O ATOM 85 CG2 THR A 5 4.290 -7.027 -0.419 1.00 2.63 C ATOM 0 H THR A 5 5.506 -3.562 1.058 1.00 1.01 H new ATOM 0 HA THR A 5 4.690 -4.555 -1.433 1.00 1.21 H new ATOM 0 HB THR A 5 4.245 -5.786 1.316 1.00 2.13 H new ATOM 0 HG1 THR A 5 6.413 -6.643 0.994 1.00 2.94 H new ATOM 0 HG21 THR A 5 4.585 -7.920 0.131 1.00 2.63 H new ATOM 0 HG22 THR A 5 3.206 -7.012 -0.532 1.00 2.63 H new ATOM 0 HG23 THR A 5 4.757 -7.037 -1.404 1.00 2.63 H new ATOM 93 N GLY A 6 2.228 -4.451 -1.601 1.00 0.93 N ATOM 94 CA GLY A 6 0.787 -4.368 -1.723 1.00 1.30 C ATOM 95 C GLY A 6 0.360 -3.473 -2.869 1.00 0.91 C ATOM 96 O GLY A 6 1.205 -2.879 -3.543 1.00 1.67 O ATOM 0 H GLY A 6 2.726 -4.572 -2.483 1.00 0.93 H new ATOM 0 HA2 GLY A 6 0.379 -5.367 -1.873 1.00 1.30 H new ATOM 0 HA3 GLY A 6 0.367 -3.988 -0.792 1.00 1.30 H new ATOM 100 N SER A 7 -0.945 -3.369 -3.086 1.00 0.94 N ATOM 101 CA SER A 7 -1.486 -2.551 -4.162 1.00 1.39 C ATOM 102 C SER A 7 -1.518 -1.079 -3.760 1.00 1.37 C ATOM 103 O SER A 7 -2.575 -0.535 -3.428 1.00 2.27 O ATOM 104 CB SER A 7 -2.889 -3.038 -4.526 1.00 2.10 C ATOM 105 OG SER A 7 -3.690 -3.196 -3.365 1.00 2.59 O ATOM 0 H SER A 7 -1.652 -3.845 -2.526 1.00 0.94 H new ATOM 0 HA SER A 7 -0.839 -2.647 -5.034 1.00 1.39 H new ATOM 0 HB2 SER A 7 -3.361 -2.326 -5.203 1.00 2.10 H new ATOM 0 HB3 SER A 7 -2.822 -3.987 -5.058 1.00 2.10 H new ATOM 0 HG SER A 7 -3.720 -2.350 -2.871 1.00 2.59 H new ATOM 111 N ASN A 8 -0.347 -0.452 -3.793 1.00 0.84 N ATOM 112 CA ASN A 8 -0.183 0.943 -3.387 1.00 0.87 C ATOM 113 C ASN A 8 -0.758 1.182 -1.996 1.00 0.68 C ATOM 114 O ASN A 8 -1.790 1.840 -1.844 1.00 0.88 O ATOM 115 CB ASN A 8 -0.826 1.903 -4.397 1.00 1.18 C ATOM 116 CG ASN A 8 -0.039 2.005 -5.688 1.00 2.01 C ATOM 117 OD1 ASN A 8 -0.270 1.251 -6.633 1.00 2.80 O ATOM 118 ND2 ASN A 8 0.890 2.946 -5.745 1.00 2.52 N ATOM 0 H ASN A 8 0.518 -0.896 -4.102 1.00 0.84 H new ATOM 0 HA ASN A 8 0.888 1.145 -3.360 1.00 0.87 H new ATOM 0 HB2 ASN A 8 -1.839 1.566 -4.619 1.00 1.18 H new ATOM 0 HB3 ASN A 8 -0.911 2.893 -3.948 1.00 1.18 H new ATOM 0 HD21 ASN A 8 1.444 3.065 -6.593 1.00 2.52 H new ATOM 0 HD22 ASN A 8 1.052 3.552 -4.941 1.00 2.52 H new ATOM 125 N PRO A 9 -0.094 0.650 -0.956 1.00 0.87 N ATOM 126 CA PRO A 9 -0.516 0.816 0.438 1.00 0.93 C ATOM 127 C PRO A 9 -0.212 2.211 0.964 1.00 0.96 C ATOM 128 O PRO A 9 0.283 2.378 2.076 1.00 1.45 O ATOM 129 CB PRO A 9 0.305 -0.235 1.201 1.00 1.59 C ATOM 130 CG PRO A 9 0.982 -1.059 0.153 1.00 2.06 C ATOM 131 CD PRO A 9 1.117 -0.171 -1.045 1.00 1.44 C ATOM 0 HA PRO A 9 -1.593 0.690 0.552 1.00 0.93 H new ATOM 0 HB2 PRO A 9 1.034 0.239 1.858 1.00 1.59 H new ATOM 0 HB3 PRO A 9 -0.337 -0.852 1.830 1.00 1.59 H new ATOM 0 HG2 PRO A 9 1.958 -1.402 0.496 1.00 2.06 H new ATOM 0 HG3 PRO A 9 0.397 -1.947 -0.084 1.00 2.06 H new ATOM 0 HD2 PRO A 9 2.023 0.433 -1.004 1.00 1.44 H new ATOM 0 HD3 PRO A 9 1.156 -0.741 -1.973 1.00 1.44 H new ATOM 139 N GLN A 10 -0.548 3.210 0.164 1.00 1.00 N ATOM 140 CA GLN A 10 -0.316 4.604 0.509 1.00 1.62 C ATOM 141 C GLN A 10 -1.385 5.099 1.474 1.00 1.92 C ATOM 142 O GLN A 10 -1.552 6.304 1.658 1.00 2.47 O ATOM 143 CB GLN A 10 -0.346 5.462 -0.758 1.00 2.07 C ATOM 144 CG GLN A 10 -1.706 5.454 -1.446 1.00 2.87 C ATOM 145 CD GLN A 10 -2.275 6.845 -1.635 1.00 3.51 C ATOM 146 OE1 GLN A 10 -2.079 7.473 -2.673 1.00 4.11 O ATOM 147 NE2 GLN A 10 -2.969 7.348 -0.625 1.00 3.83 N ATOM 0 H GLN A 10 -0.990 3.077 -0.745 1.00 1.00 H new ATOM 0 HA GLN A 10 0.660 4.684 0.987 1.00 1.62 H new ATOM 0 HB2 GLN A 10 -0.079 6.488 -0.503 1.00 2.07 H new ATOM 0 HB3 GLN A 10 0.410 5.100 -1.454 1.00 2.07 H new ATOM 0 HG2 GLN A 10 -1.614 4.969 -2.418 1.00 2.87 H new ATOM 0 HG3 GLN A 10 -2.403 4.858 -0.857 1.00 2.87 H new ATOM 0 HE21 GLN A 10 -3.111 6.796 0.221 1.00 3.83 H new ATOM 0 HE22 GLN A 10 -3.362 8.287 -0.693 1.00 3.83 H new ATOM 156 N LYS A 11 -2.100 4.160 2.083 1.00 1.77 N ATOM 157 CA LYS A 11 -3.253 4.479 2.911 1.00 2.28 C ATOM 158 C LYS A 11 -2.845 5.320 4.109 1.00 2.91 C ATOM 159 O LYS A 11 -2.333 4.814 5.107 1.00 3.43 O ATOM 160 CB LYS A 11 -3.979 3.203 3.357 1.00 2.82 C ATOM 161 CG LYS A 11 -4.838 2.569 2.264 1.00 3.38 C ATOM 162 CD LYS A 11 -4.000 2.024 1.115 1.00 4.36 C ATOM 163 CE LYS A 11 -4.497 2.521 -0.235 1.00 5.17 C ATOM 164 NZ LYS A 11 -5.844 1.993 -0.565 1.00 6.02 N ATOM 0 H LYS A 11 -1.897 3.163 2.016 1.00 1.77 H new ATOM 0 HA LYS A 11 -3.947 5.066 2.309 1.00 2.28 H new ATOM 0 HB2 LYS A 11 -3.241 2.475 3.694 1.00 2.82 H new ATOM 0 HB3 LYS A 11 -4.611 3.436 4.214 1.00 2.82 H new ATOM 0 HG2 LYS A 11 -5.431 1.762 2.693 1.00 3.38 H new ATOM 0 HG3 LYS A 11 -5.539 3.310 1.880 1.00 3.38 H new ATOM 0 HD2 LYS A 11 -2.960 2.321 1.251 1.00 4.36 H new ATOM 0 HD3 LYS A 11 -4.025 0.934 1.132 1.00 4.36 H new ATOM 0 HE2 LYS A 11 -4.527 3.611 -0.231 1.00 5.17 H new ATOM 0 HE3 LYS A 11 -3.792 2.224 -1.012 1.00 5.17 H new ATOM 0 HZ1 LYS A 11 -6.142 2.357 -1.492 1.00 6.02 H new ATOM 0 HZ2 LYS A 11 -5.812 0.954 -0.595 1.00 6.02 H new ATOM 0 HZ3 LYS A 11 -6.524 2.297 0.161 1.00 6.02 H new ATOM 178 N ASN A 12 -3.058 6.614 3.971 1.00 3.38 N ATOM 179 CA ASN A 12 -2.710 7.576 4.995 1.00 4.48 C ATOM 180 C ASN A 12 -3.931 7.854 5.855 1.00 5.03 C ATOM 181 O ASN A 12 -4.823 8.596 5.394 1.00 5.37 O ATOM 182 CB ASN A 12 -2.203 8.864 4.333 1.00 5.23 C ATOM 183 CG ASN A 12 -1.659 9.886 5.321 1.00 6.47 C ATOM 184 OD1 ASN A 12 -2.091 9.971 6.471 1.00 7.00 O ATOM 185 ND2 ASN A 12 -0.697 10.676 4.870 1.00 7.19 N ATOM 186 OXT ASN A 12 -4.011 7.303 6.972 1.00 5.49 O ATOM 0 H ASN A 12 -3.480 7.029 3.140 1.00 3.38 H new ATOM 0 HA ASN A 12 -1.918 7.179 5.630 1.00 4.48 H new ATOM 0 HB2 ASN A 12 -1.420 8.611 3.618 1.00 5.23 H new ATOM 0 HB3 ASN A 12 -3.018 9.316 3.767 1.00 5.23 H new ATOM 0 HD21 ASN A 12 -0.289 11.383 5.481 1.00 7.19 H new ATOM 0 HD22 ASN A 12 -0.364 10.577 3.911 1.00 7.19 H new TER 193 ASN A 12