USER MOD reduce.3.24.130724 H: found=0, std=0, add=100, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 85 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 8 GLN : amide:sc= 1.2 K(o=1.2,f=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 160:sc= 0.486 (180deg=0.322) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 ASN : amide:sc= -0.018 X(o=-0.018,f=-0.018) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 62 N GLY A 5 6.299 5.968 2.715 1.00 0.00 N ATOM 63 CA GLY A 5 5.788 7.022 3.615 1.00 0.00 C ATOM 64 C GLY A 5 4.397 7.526 3.213 1.00 0.00 C ATOM 65 O GLY A 5 4.206 8.728 3.024 1.00 0.00 O ATOM 0 HA2 GLY A 5 5.749 6.636 4.633 1.00 0.00 H new ATOM 0 HA3 GLY A 5 6.486 7.860 3.618 1.00 0.00 H new ATOM 69 N VAL A 6 3.451 6.598 3.041 1.00 0.00 N ATOM 70 CA VAL A 6 2.110 6.823 2.456 1.00 0.00 C ATOM 71 C VAL A 6 1.043 5.963 3.164 1.00 0.00 C ATOM 72 O VAL A 6 0.022 6.492 3.604 1.00 0.00 O ATOM 73 CB VAL A 6 2.119 6.530 0.930 1.00 0.00 C ATOM 74 CG1 VAL A 6 0.727 6.706 0.299 1.00 0.00 C ATOM 75 CG2 VAL A 6 3.110 7.420 0.158 1.00 0.00 C ATOM 0 H VAL A 6 3.597 5.626 3.314 1.00 0.00 H new ATOM 0 HA VAL A 6 1.853 7.872 2.605 1.00 0.00 H new ATOM 0 HB VAL A 6 2.434 5.490 0.847 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.781 6.491 -0.768 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.024 6.020 0.772 1.00 0.00 H new ATOM 0 HG13 VAL A 6 0.388 7.732 0.446 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.073 7.171 -0.902 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.841 8.467 0.294 1.00 0.00 H new ATOM 0 HG23 VAL A 6 4.119 7.253 0.535 1.00 0.00 H new ATOM 85 N GLY A 7 1.271 4.645 3.279 1.00 0.00 N ATOM 86 CA GLY A 7 0.403 3.683 3.973 1.00 0.00 C ATOM 87 C GLY A 7 -0.494 2.946 2.983 1.00 0.00 C ATOM 88 O GLY A 7 -0.294 1.760 2.723 1.00 0.00 O ATOM 0 H GLY A 7 2.097 4.204 2.875 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.014 2.965 4.520 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.211 4.205 4.707 1.00 0.00 H new ATOM 92 N GLN A 8 -1.452 3.673 2.402 1.00 0.00 N ATOM 93 CA GLN A 8 -2.413 3.155 1.407 1.00 0.00 C ATOM 94 C GLN A 8 -3.126 4.248 0.566 1.00 0.00 C ATOM 95 O GLN A 8 -4.134 3.973 -0.071 1.00 0.00 O ATOM 96 CB GLN A 8 -3.396 2.145 2.061 1.00 0.00 C ATOM 97 CG GLN A 8 -3.376 0.746 1.400 1.00 0.00 C ATOM 98 CD GLN A 8 -4.176 -0.280 2.208 1.00 0.00 C ATOM 99 OE1 GLN A 8 -3.637 -1.232 2.761 1.00 0.00 O ATOM 100 NE2 GLN A 8 -5.481 -0.141 2.321 1.00 0.00 N ATOM 0 H GLN A 8 -1.590 4.662 2.611 1.00 0.00 H new ATOM 0 HA GLN A 8 -1.823 2.614 0.668 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -3.149 2.042 3.118 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.407 2.548 2.008 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -3.787 0.815 0.393 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -2.345 0.406 1.301 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -5.951 0.643 1.869 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -6.021 -0.818 2.860 1.00 0.00 H new ATOM 107 N SER A 9 -2.615 5.482 0.493 1.00 0.00 N ATOM 108 CA SER A 9 -3.236 6.585 -0.276 1.00 0.00 C ATOM 109 C SER A 9 -2.740 6.637 -1.743 1.00 0.00 C ATOM 110 O SER A 9 -2.131 7.616 -2.192 1.00 0.00 O ATOM 111 CB SER A 9 -3.048 7.909 0.486 1.00 0.00 C ATOM 112 OG SER A 9 -3.968 8.900 0.036 1.00 0.00 O ATOM 0 H SER A 9 -1.753 5.753 0.966 1.00 0.00 H new ATOM 0 HA SER A 9 -4.307 6.400 -0.360 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.186 7.739 1.554 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.028 8.268 0.350 1.00 0.00 H new ATOM 0 HG SER A 9 -3.827 9.730 0.538 1.00 0.00 H new ATOM 118 N TRP A 10 -2.969 5.550 -2.494 1.00 0.00 N ATOM 119 CA TRP A 10 -2.554 5.370 -3.901 1.00 0.00 C ATOM 120 C TRP A 10 -3.757 5.131 -4.850 1.00 0.00 C ATOM 121 O TRP A 10 -4.017 5.961 -5.721 1.00 0.00 O ATOM 122 CB TRP A 10 -1.484 4.260 -3.964 1.00 0.00 C ATOM 123 CG TRP A 10 -1.897 2.915 -3.446 1.00 0.00 C ATOM 124 CD1 TRP A 10 -2.001 2.562 -2.149 1.00 0.00 C ATOM 125 CD2 TRP A 10 -2.251 1.715 -4.184 1.00 0.00 C ATOM 126 NE1 TRP A 10 -2.538 1.303 -2.034 1.00 0.00 N ATOM 127 CE2 TRP A 10 -2.700 0.726 -3.264 1.00 0.00 C ATOM 128 CE3 TRP A 10 -2.282 1.374 -5.545 1.00 0.00 C ATOM 129 CZ2 TRP A 10 -3.188 -0.519 -3.663 1.00 0.00 C ATOM 130 CZ3 TRP A 10 -2.700 0.095 -5.951 1.00 0.00 C ATOM 131 CH2 TRP A 10 -3.160 -0.851 -5.022 1.00 0.00 C ATOM 0 H TRP A 10 -3.467 4.739 -2.128 1.00 0.00 H new ATOM 0 HA TRP A 10 -2.108 6.294 -4.269 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -1.169 4.146 -5.001 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -0.612 4.592 -3.400 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -1.704 3.183 -1.317 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.783 0.858 -1.150 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -1.982 2.100 -6.286 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.580 -1.214 -2.936 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -2.667 -0.165 -6.999 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.489 -1.825 -5.353 1.00 0.00 H new ATOM 141 N LYS A 11 -4.515 4.040 -4.647 1.00 0.00 N ATOM 142 CA LYS A 11 -5.825 3.733 -5.284 1.00 0.00 C ATOM 143 C LYS A 11 -6.604 2.645 -4.508 1.00 0.00 C ATOM 144 O LYS A 11 -7.824 2.740 -4.373 1.00 0.00 O ATOM 145 CB LYS A 11 -5.730 3.462 -6.810 1.00 0.00 C ATOM 146 CG LYS A 11 -5.226 2.068 -7.205 1.00 0.00 C ATOM 147 CD LYS A 11 -6.313 0.996 -7.389 1.00 0.00 C ATOM 148 CE LYS A 11 -5.698 -0.407 -7.229 1.00 0.00 C ATOM 149 NZ LYS A 11 -6.719 -1.473 -7.404 1.00 0.00 N ATOM 0 H LYS A 11 -4.223 3.305 -4.003 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.419 4.644 -5.212 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.716 3.610 -7.249 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.069 4.207 -7.253 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.665 2.154 -8.136 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.527 1.724 -6.442 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.106 1.141 -6.656 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.768 1.093 -8.375 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.901 -0.542 -7.960 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.243 -0.496 -6.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.247 -2.372 -7.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.265 -1.578 -6.525 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.360 -1.215 -8.181 1.00 0.00 H new ATOM 159 N GLU A 12 -5.870 1.644 -3.993 1.00 0.00 N ATOM 160 CA GLU A 12 -6.259 0.594 -3.026 1.00 0.00 C ATOM 161 C GLU A 12 -6.781 -0.724 -3.619 1.00 0.00 C ATOM 162 O GLU A 12 -7.384 -0.750 -4.690 1.00 0.00 O ATOM 163 CB GLU A 12 -7.119 1.126 -1.870 1.00 0.00 C ATOM 164 CG GLU A 12 -6.337 2.236 -1.158 1.00 0.00 C ATOM 165 CD GLU A 12 -7.061 2.664 0.126 1.00 0.00 C ATOM 166 OE1 GLU A 12 -6.942 1.953 1.152 1.00 0.00 O ATOM 167 OE2 GLU A 12 -7.795 3.683 0.105 1.00 0.00 O ATOM 0 H GLU A 12 -4.894 1.536 -4.268 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.303 0.296 -2.595 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -8.066 1.511 -2.248 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.357 0.322 -1.173 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -5.334 1.885 -0.917 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -6.224 3.093 -1.822 1.00 0.00 H new ATOM 172 N ASN A 13 -6.477 -1.813 -2.892 1.00 0.00 N ATOM 173 CA ASN A 13 -6.611 -3.247 -3.206 1.00 0.00 C ATOM 174 C ASN A 13 -5.286 -3.791 -3.797 1.00 0.00 C ATOM 175 O ASN A 13 -5.116 -3.852 -5.018 1.00 0.00 O ATOM 176 CB ASN A 13 -7.856 -3.584 -4.052 1.00 0.00 C ATOM 177 CG ASN A 13 -8.120 -5.087 -4.106 1.00 0.00 C ATOM 178 OD1 ASN A 13 -7.882 -5.748 -5.110 1.00 0.00 O ATOM 179 ND2 ASN A 13 -8.611 -5.676 -3.027 1.00 0.00 N ATOM 0 H ASN A 13 -6.084 -1.695 -1.958 1.00 0.00 H new ATOM 0 HA ASN A 13 -6.793 -3.774 -2.269 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -8.726 -3.078 -3.634 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -7.721 -3.203 -5.064 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -8.791 -6.680 -3.031 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -8.809 -5.126 -2.191 1.00 0.00 H new ATOM 198 N PRO A 15 -1.254 -3.027 -2.838 1.00 0.00 N ATOM 199 CA PRO A 15 -0.168 -2.136 -3.252 1.00 0.00 C ATOM 200 C PRO A 15 1.091 -2.952 -3.569 1.00 0.00 C ATOM 201 O PRO A 15 1.563 -3.714 -2.724 1.00 0.00 O ATOM 202 CB PRO A 15 0.069 -1.165 -2.086 1.00 0.00 C ATOM 203 CG PRO A 15 -0.421 -1.944 -0.865 1.00 0.00 C ATOM 204 CD PRO A 15 -1.506 -2.876 -1.408 1.00 0.00 C ATOM 0 HA PRO A 15 -0.421 -1.585 -4.158 1.00 0.00 H new ATOM 0 HB2 PRO A 15 1.122 -0.897 -1.995 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -0.486 -0.236 -2.218 1.00 0.00 H new ATOM 0 HG2 PRO A 15 0.390 -2.507 -0.403 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -0.819 -1.275 -0.102 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -1.473 -3.843 -0.905 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -2.498 -2.459 -1.232 1.00 0.00 H new ATOM 209 N LEU A 16 1.635 -2.772 -4.781 1.00 0.00 N ATOM 210 CA LEU A 16 2.825 -3.457 -5.314 1.00 0.00 C ATOM 211 C LEU A 16 2.749 -4.987 -5.103 1.00 0.00 C ATOM 212 O LEU A 16 2.024 -5.662 -5.836 1.00 0.00 O ATOM 213 CB LEU A 16 4.098 -2.763 -4.767 1.00 0.00 C ATOM 214 CG LEU A 16 5.421 -3.213 -5.427 1.00 0.00 C ATOM 215 CD1 LEU A 16 5.497 -2.820 -6.910 1.00 0.00 C ATOM 216 CD2 LEU A 16 6.602 -2.587 -4.673 1.00 0.00 C ATOM 0 H LEU A 16 1.239 -2.112 -5.451 1.00 0.00 H new ATOM 0 HA LEU A 16 2.870 -3.360 -6.399 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.992 -1.686 -4.898 1.00 0.00 H new ATOM 0 HB3 LEU A 16 4.163 -2.948 -3.695 1.00 0.00 H new ATOM 0 HG LEU A 16 5.463 -4.301 -5.373 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.445 -3.158 -7.328 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.674 -3.286 -7.452 1.00 0.00 H new ATOM 0 HD13 LEU A 16 5.426 -1.736 -7.003 1.00 0.00 H new ATOM 0 HD21 LEU A 16 7.537 -2.902 -5.136 1.00 0.00 H new ATOM 0 HD22 LEU A 16 6.525 -1.500 -4.714 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.584 -2.913 -3.633 1.00 0.00 H new ATOM 227 N ASN A 17 3.467 -5.519 -4.105 1.00 0.00 N ATOM 228 CA ASN A 17 3.394 -6.892 -3.606 1.00 0.00 C ATOM 229 C ASN A 17 3.781 -6.892 -2.112 1.00 0.00 C ATOM 230 O ASN A 17 4.960 -6.775 -1.767 1.00 0.00 O ATOM 231 CB ASN A 17 4.330 -7.833 -4.387 1.00 0.00 C ATOM 232 CG ASN A 17 3.933 -8.062 -5.842 1.00 0.00 C ATOM 233 OD1 ASN A 17 4.567 -7.558 -6.765 1.00 0.00 O ATOM 234 ND2 ASN A 17 2.898 -8.846 -6.096 1.00 0.00 N ATOM 0 H ASN A 17 4.156 -4.965 -3.596 1.00 0.00 H new ATOM 0 HA ASN A 17 2.376 -7.259 -3.740 1.00 0.00 H new ATOM 0 HB2 ASN A 17 5.340 -7.424 -4.360 1.00 0.00 H new ATOM 0 HB3 ASN A 17 4.363 -8.796 -3.877 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.625 -9.033 -7.061 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.373 -9.263 -5.327 1.00 0.00 H new ATOM 240 N VAL A 18 2.787 -7.000 -1.228 1.00 0.00 N ATOM 241 CA VAL A 18 2.990 -6.973 0.242 1.00 0.00 C ATOM 242 C VAL A 18 3.531 -8.322 0.749 1.00 0.00 C ATOM 243 O VAL A 18 4.549 -8.343 1.441 1.00 0.00 O ATOM 244 CB VAL A 18 1.701 -6.579 1.010 1.00 0.00 C ATOM 245 CG1 VAL A 18 1.928 -6.545 2.532 1.00 0.00 C ATOM 246 CG2 VAL A 18 1.190 -5.197 0.570 1.00 0.00 C ATOM 0 H VAL A 18 1.811 -7.110 -1.502 1.00 0.00 H new ATOM 0 HA VAL A 18 3.733 -6.201 0.442 1.00 0.00 H new ATOM 0 HB VAL A 18 0.961 -7.343 0.772 1.00 0.00 H new ATOM 0 HG11 VAL A 18 1.001 -6.265 3.032 1.00 0.00 H new ATOM 0 HG12 VAL A 18 2.242 -7.531 2.875 1.00 0.00 H new ATOM 0 HG13 VAL A 18 2.702 -5.815 2.768 1.00 0.00 H new ATOM 0 HG21 VAL A 18 0.286 -4.949 1.126 1.00 0.00 H new ATOM 0 HG22 VAL A 18 1.955 -4.446 0.768 1.00 0.00 H new ATOM 0 HG23 VAL A 18 0.966 -5.214 -0.497 1.00 0.00 H new ATOM 256 N SER A 19 2.859 -9.428 0.377 1.00 0.00 N ATOM 257 CA SER A 19 3.175 -10.834 0.712 1.00 0.00 C ATOM 258 C SER A 19 2.848 -11.186 2.174 1.00 0.00 C ATOM 259 O SER A 19 1.738 -11.722 2.407 1.00 0.00 O ATOM 260 CB SER A 19 4.615 -11.199 0.325 1.00 0.00 C ATOM 261 OG SER A 19 4.723 -12.614 0.257 1.00 0.00 O ATOM 262 OXT SER A 19 3.657 -10.911 3.093 1.00 0.00 O ATOM 0 H SER A 19 2.024 -9.361 -0.205 1.00 0.00 H new ATOM 0 HA SER A 19 2.517 -11.456 0.106 1.00 0.00 H new ATOM 0 HB2 SER A 19 4.873 -10.754 -0.636 1.00 0.00 H new ATOM 0 HB3 SER A 19 5.316 -10.801 1.059 1.00 0.00 H new ATOM 0 HG SER A 19 5.638 -12.861 0.009 1.00 0.00 H new