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= 0 X(o=0,f=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 161:sc= 0.492 (180deg=0.331) USER MOD Single : A 13 ASN : amide:sc=-0.00799 K(o=-0.008,f=-0.85) USER MOD Single : A 17 ASN : amide:sc= -0.0982 X(o=-0.098,f=-0.098) USER MOD Single : A 19 SER OG : rot -136:sc= 0.0293 USER MOD ----------------------------------------------------------------- ATOM 62 N GLY A 5 4.021 2.901 6.081 1.00 0.00 N ATOM 63 CA GLY A 5 4.600 4.257 6.185 1.00 0.00 C ATOM 64 C GLY A 5 4.019 5.284 5.205 1.00 0.00 C ATOM 65 O GLY A 5 3.677 6.394 5.611 1.00 0.00 O ATOM 0 HA2 GLY A 5 4.452 4.622 7.201 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.676 4.190 6.023 1.00 0.00 H new ATOM 69 N VAL A 6 3.900 4.917 3.925 1.00 0.00 N ATOM 70 CA VAL A 6 3.460 5.804 2.822 1.00 0.00 C ATOM 71 C VAL A 6 1.998 6.259 2.946 1.00 0.00 C ATOM 72 O VAL A 6 1.631 7.331 2.468 1.00 0.00 O ATOM 73 CB VAL A 6 3.712 5.115 1.457 1.00 0.00 C ATOM 74 CG1 VAL A 6 2.543 4.291 0.882 1.00 0.00 C ATOM 75 CG2 VAL A 6 4.191 6.128 0.406 1.00 0.00 C ATOM 0 H VAL A 6 4.111 3.970 3.610 1.00 0.00 H new ATOM 0 HA VAL A 6 4.059 6.712 2.890 1.00 0.00 H new ATOM 0 HB VAL A 6 4.491 4.387 1.682 1.00 0.00 H new ATOM 0 HG11 VAL A 6 2.838 3.858 -0.074 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.284 3.492 1.577 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.679 4.939 0.735 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.360 5.617 -0.542 1.00 0.00 H new ATOM 0 HG22 VAL A 6 3.433 6.899 0.272 1.00 0.00 H new ATOM 0 HG23 VAL A 6 5.121 6.588 0.741 1.00 0.00 H new ATOM 85 N GLY A 7 1.170 5.424 3.586 1.00 0.00 N ATOM 86 CA GLY A 7 -0.272 5.661 3.788 1.00 0.00 C ATOM 87 C GLY A 7 -1.118 5.289 2.565 1.00 0.00 C ATOM 88 O GLY A 7 -2.130 5.934 2.288 1.00 0.00 O ATOM 0 H GLY A 7 1.488 4.543 3.989 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.612 5.083 4.647 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.432 6.712 4.027 1.00 0.00 H new ATOM 92 N GLN A 8 -0.672 4.270 1.826 1.00 0.00 N ATOM 93 CA GLN A 8 -1.152 3.833 0.512 1.00 0.00 C ATOM 94 C GLN A 8 -1.336 4.993 -0.502 1.00 0.00 C ATOM 95 O GLN A 8 -0.335 5.501 -0.999 1.00 0.00 O ATOM 96 CB GLN A 8 -2.357 2.878 0.633 1.00 0.00 C ATOM 97 CG GLN A 8 -2.027 1.442 1.100 1.00 0.00 C ATOM 98 CD GLN A 8 -1.815 1.346 2.615 1.00 0.00 C ATOM 99 OE1 GLN A 8 -0.703 1.454 3.116 1.00 0.00 O ATOM 100 NE2 GLN A 8 -2.859 1.169 3.400 1.00 0.00 N ATOM 0 H GLN A 8 0.094 3.683 2.157 1.00 0.00 H new ATOM 0 HA GLN A 8 -0.355 3.239 0.064 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -3.073 3.312 1.331 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -2.851 2.821 -0.337 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -2.837 0.774 0.808 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -1.129 1.096 0.589 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -3.791 1.078 2.996 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -2.735 1.124 4.411 1.00 0.00 H new ATOM 107 N SER A 9 -2.569 5.354 -0.890 1.00 0.00 N ATOM 108 CA SER A 9 -2.929 6.396 -1.885 1.00 0.00 C ATOM 109 C SER A 9 -2.761 5.955 -3.366 1.00 0.00 C ATOM 110 O SER A 9 -3.186 6.651 -4.292 1.00 0.00 O ATOM 111 CB SER A 9 -2.184 7.717 -1.601 1.00 0.00 C ATOM 112 OG SER A 9 -2.912 8.849 -2.072 1.00 0.00 O ATOM 0 H SER A 9 -3.396 4.904 -0.499 1.00 0.00 H new ATOM 0 HA SER A 9 -3.999 6.562 -1.758 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.014 7.815 -0.529 1.00 0.00 H new ATOM 0 HB3 SER A 9 -1.204 7.691 -2.078 1.00 0.00 H new ATOM 0 HG SER A 9 -2.410 9.667 -1.873 1.00 0.00 H new ATOM 118 N TRP A 10 -2.165 4.779 -3.609 1.00 0.00 N ATOM 119 CA TRP A 10 -1.808 4.236 -4.932 1.00 0.00 C ATOM 120 C TRP A 10 -3.013 3.768 -5.793 1.00 0.00 C ATOM 121 O TRP A 10 -2.893 3.714 -7.016 1.00 0.00 O ATOM 122 CB TRP A 10 -0.803 3.099 -4.688 1.00 0.00 C ATOM 123 CG TRP A 10 -1.342 1.970 -3.861 1.00 0.00 C ATOM 124 CD1 TRP A 10 -1.262 1.843 -2.519 1.00 0.00 C ATOM 125 CD2 TRP A 10 -2.045 0.780 -4.309 1.00 0.00 C ATOM 126 NE1 TRP A 10 -1.997 0.758 -2.104 1.00 0.00 N ATOM 127 CE2 TRP A 10 -2.491 0.061 -3.169 1.00 0.00 C ATOM 128 CE3 TRP A 10 -2.371 0.238 -5.562 1.00 0.00 C ATOM 129 CZ2 TRP A 10 -3.252 -1.101 -3.246 1.00 0.00 C ATOM 130 CZ3 TRP A 10 -3.031 -1.000 -5.655 1.00 0.00 C ATOM 131 CH2 TRP A 10 -3.495 -1.661 -4.505 1.00 0.00 C ATOM 0 H TRP A 10 -1.905 4.147 -2.852 1.00 0.00 H new ATOM 0 HA TRP A 10 -1.374 5.037 -5.530 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -0.476 2.706 -5.650 1.00 0.00 H new ATOM 0 HB3 TRP A 10 0.078 3.508 -4.194 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -0.703 2.498 -1.867 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.153 0.506 -1.128 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -2.113 0.776 -6.462 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.647 -1.561 -2.352 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -3.184 -1.450 -6.625 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.034 -2.593 -4.592 1.00 0.00 H new ATOM 141 N LYS A 11 -4.142 3.459 -5.132 1.00 0.00 N ATOM 142 CA LYS A 11 -5.536 3.174 -5.576 1.00 0.00 C ATOM 143 C LYS A 11 -6.324 2.393 -4.498 1.00 0.00 C ATOM 144 O LYS A 11 -7.510 2.650 -4.291 1.00 0.00 O ATOM 145 CB LYS A 11 -5.714 2.583 -7.003 1.00 0.00 C ATOM 146 CG LYS A 11 -5.386 1.090 -7.137 1.00 0.00 C ATOM 147 CD LYS A 11 -6.594 0.155 -6.936 1.00 0.00 C ATOM 148 CE LYS A 11 -6.140 -1.233 -6.451 1.00 0.00 C ATOM 149 NZ LYS A 11 -7.295 -2.147 -6.243 1.00 0.00 N ATOM 0 H LYS A 11 -4.098 3.391 -4.115 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.980 4.163 -5.686 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.745 2.742 -7.319 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.080 3.141 -7.692 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.963 0.910 -8.125 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.617 0.832 -6.409 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.280 0.592 -6.210 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.142 0.056 -7.873 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.458 -1.669 -7.181 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.585 -1.129 -5.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.961 -3.132 -6.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.752 -1.928 -5.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.981 -2.021 -7.014 1.00 0.00 H new ATOM 159 N GLU A 12 -5.626 1.471 -3.816 1.00 0.00 N ATOM 160 CA GLU A 12 -6.008 0.722 -2.603 1.00 0.00 C ATOM 161 C GLU A 12 -6.857 -0.546 -2.818 1.00 0.00 C ATOM 162 O GLU A 12 -7.615 -0.657 -3.780 1.00 0.00 O ATOM 163 CB GLU A 12 -6.530 1.642 -1.486 1.00 0.00 C ATOM 164 CG GLU A 12 -5.328 2.412 -0.926 1.00 0.00 C ATOM 165 CD GLU A 12 -5.739 3.526 0.048 1.00 0.00 C ATOM 166 OE1 GLU A 12 -6.511 3.263 0.999 1.00 0.00 O ATOM 167 OE2 GLU A 12 -5.252 4.667 -0.120 1.00 0.00 O ATOM 0 H GLU A 12 -4.692 1.204 -4.127 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.066 0.300 -2.252 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.279 2.331 -1.875 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.011 1.058 -0.701 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -4.662 1.716 -0.416 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -4.764 2.846 -1.751 1.00 0.00 H new ATOM 172 N ASN A 13 -6.639 -1.512 -1.910 1.00 0.00 N ATOM 173 CA ASN A 13 -7.084 -2.917 -1.872 1.00 0.00 C ATOM 174 C ASN A 13 -6.030 -3.831 -2.545 1.00 0.00 C ATOM 175 O ASN A 13 -6.047 -4.002 -3.768 1.00 0.00 O ATOM 176 CB ASN A 13 -8.512 -3.126 -2.418 1.00 0.00 C ATOM 177 CG ASN A 13 -9.067 -4.519 -2.110 1.00 0.00 C ATOM 178 OD1 ASN A 13 -8.760 -5.131 -1.094 1.00 0.00 O ATOM 179 ND2 ASN A 13 -9.915 -5.054 -2.973 1.00 0.00 N ATOM 0 H ASN A 13 -6.078 -1.301 -1.084 1.00 0.00 H new ATOM 0 HA ASN A 13 -7.157 -3.210 -0.825 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -9.174 -2.373 -1.989 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -8.510 -2.971 -3.497 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -10.313 -5.976 -2.792 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -10.171 -4.545 -3.819 1.00 0.00 H new ATOM 198 N PRO A 15 -1.904 -3.922 -2.255 1.00 0.00 N ATOM 199 CA PRO A 15 -0.762 -3.297 -2.929 1.00 0.00 C ATOM 200 C PRO A 15 0.264 -4.328 -3.421 1.00 0.00 C ATOM 201 O PRO A 15 0.335 -5.453 -2.921 1.00 0.00 O ATOM 202 CB PRO A 15 -0.137 -2.320 -1.919 1.00 0.00 C ATOM 203 CG PRO A 15 -0.546 -2.904 -0.568 1.00 0.00 C ATOM 204 CD PRO A 15 -1.893 -3.576 -0.839 1.00 0.00 C ATOM 0 HA PRO A 15 -1.095 -2.776 -3.826 1.00 0.00 H new ATOM 0 HB2 PRO A 15 0.947 -2.271 -2.025 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -0.517 -1.307 -2.051 1.00 0.00 H new ATOM 0 HG2 PRO A 15 0.190 -3.621 -0.205 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -0.635 -2.127 0.191 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -2.014 -4.466 -0.221 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -2.717 -2.905 -0.597 1.00 0.00 H new ATOM 209 N LEU A 16 1.083 -3.901 -4.391 1.00 0.00 N ATOM 210 CA LEU A 16 2.179 -4.683 -4.986 1.00 0.00 C ATOM 211 C LEU A 16 3.394 -3.798 -5.309 1.00 0.00 C ATOM 212 O LEU A 16 4.534 -4.177 -5.051 1.00 0.00 O ATOM 213 CB LEU A 16 1.607 -5.415 -6.223 1.00 0.00 C ATOM 214 CG LEU A 16 2.591 -6.367 -6.944 1.00 0.00 C ATOM 215 CD1 LEU A 16 1.816 -7.530 -7.581 1.00 0.00 C ATOM 216 CD2 LEU A 16 3.388 -5.660 -8.053 1.00 0.00 C ATOM 0 H LEU A 16 0.999 -2.970 -4.798 1.00 0.00 H new ATOM 0 HA LEU A 16 2.557 -5.422 -4.280 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.734 -5.989 -5.913 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.260 -4.669 -6.938 1.00 0.00 H new ATOM 0 HG LEU A 16 3.292 -6.725 -6.190 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.513 -8.198 -8.087 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.284 -8.081 -6.805 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.100 -7.138 -8.303 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.063 -6.373 -8.527 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.700 -5.262 -8.798 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.967 -4.844 -7.621 1.00 0.00 H new ATOM 227 N ASN A 17 3.148 -2.577 -5.803 1.00 0.00 N ATOM 228 CA ASN A 17 4.164 -1.582 -6.194 1.00 0.00 C ATOM 229 C ASN A 17 4.626 -0.655 -5.044 1.00 0.00 C ATOM 230 O ASN A 17 5.335 0.329 -5.253 1.00 0.00 O ATOM 231 CB ASN A 17 3.539 -0.780 -7.345 1.00 0.00 C ATOM 232 CG ASN A 17 4.531 0.091 -8.118 1.00 0.00 C ATOM 233 OD1 ASN A 17 4.441 1.315 -8.127 1.00 0.00 O ATOM 234 ND2 ASN A 17 5.492 -0.508 -8.802 1.00 0.00 N ATOM 0 H ASN A 17 2.197 -2.238 -5.948 1.00 0.00 H new ATOM 0 HA ASN A 17 5.079 -2.094 -6.491 1.00 0.00 H new ATOM 0 HB2 ASN A 17 3.065 -1.473 -8.039 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.751 -0.143 -6.943 1.00 0.00 H new ATOM 0 HD21 ASN A 17 6.159 0.047 -9.338 1.00 0.00 H new ATOM 0 HD22 ASN A 17 5.566 -1.525 -8.794 1.00 0.00 H new ATOM 240 N VAL A 18 4.185 -0.967 -3.829 1.00 0.00 N ATOM 241 CA VAL A 18 4.283 -0.143 -2.608 1.00 0.00 C ATOM 242 C VAL A 18 4.671 -0.989 -1.387 1.00 0.00 C ATOM 243 O VAL A 18 5.453 -0.535 -0.548 1.00 0.00 O ATOM 244 CB VAL A 18 2.901 0.518 -2.392 1.00 0.00 C ATOM 245 CG1 VAL A 18 2.611 0.971 -0.950 1.00 0.00 C ATOM 246 CG2 VAL A 18 2.712 1.720 -3.332 1.00 0.00 C ATOM 0 H VAL A 18 3.719 -1.856 -3.650 1.00 0.00 H new ATOM 0 HA VAL A 18 5.063 0.609 -2.727 1.00 0.00 H new ATOM 0 HB VAL A 18 2.189 -0.276 -2.619 1.00 0.00 H new ATOM 0 HG11 VAL A 18 1.619 1.421 -0.902 1.00 0.00 H new ATOM 0 HG12 VAL A 18 2.651 0.110 -0.283 1.00 0.00 H new ATOM 0 HG13 VAL A 18 3.357 1.703 -0.642 1.00 0.00 H new ATOM 0 HG21 VAL A 18 1.733 2.166 -3.160 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.488 2.460 -3.136 1.00 0.00 H new ATOM 0 HG23 VAL A 18 2.782 1.387 -4.367 1.00 0.00 H new ATOM 256 N SER A 19 4.139 -2.215 -1.295 1.00 0.00 N ATOM 257 CA SER A 19 4.454 -3.197 -0.240 1.00 0.00 C ATOM 258 C SER A 19 5.883 -3.764 -0.302 1.00 0.00 C ATOM 259 O SER A 19 6.520 -3.774 -1.384 1.00 0.00 O ATOM 260 CB SER A 19 3.417 -4.328 -0.248 1.00 0.00 C ATOM 261 OG SER A 19 3.224 -4.821 -1.566 1.00 0.00 O ATOM 262 OXT SER A 19 6.388 -4.190 0.762 1.00 0.00 O ATOM 0 H SER A 19 3.458 -2.564 -1.970 1.00 0.00 H new ATOM 0 HA SER A 19 4.405 -2.652 0.703 1.00 0.00 H new ATOM 0 HB2 SER A 19 3.748 -5.137 0.404 1.00 0.00 H new ATOM 0 HB3 SER A 19 2.471 -3.964 0.152 1.00 0.00 H new ATOM 0 HG SER A 19 2.266 -4.945 -1.732 1.00 0.00 H new