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= -0.0058 K(o=-0.0058,f=-0.8) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 164:sc= 0.548 (180deg=0.391) USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 17 ASN : amide:sc= 0.0753 X(o=0.075,f=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 62 N GLY A 5 5.301 4.127 3.682 1.00 0.00 N ATOM 63 CA GLY A 5 5.175 5.405 4.406 1.00 0.00 C ATOM 64 C GLY A 5 3.743 5.947 4.439 1.00 0.00 C ATOM 65 O GLY A 5 3.207 6.207 5.516 1.00 0.00 O ATOM 0 HA2 GLY A 5 5.529 5.271 5.428 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.825 6.145 3.938 1.00 0.00 H new ATOM 69 N VAL A 6 3.114 6.087 3.267 1.00 0.00 N ATOM 70 CA VAL A 6 1.718 6.566 3.117 1.00 0.00 C ATOM 71 C VAL A 6 0.673 5.612 3.721 1.00 0.00 C ATOM 72 O VAL A 6 -0.354 6.052 4.236 1.00 0.00 O ATOM 73 CB VAL A 6 1.337 6.836 1.641 1.00 0.00 C ATOM 74 CG1 VAL A 6 2.070 8.077 1.109 1.00 0.00 C ATOM 75 CG2 VAL A 6 1.558 5.653 0.680 1.00 0.00 C ATOM 0 H VAL A 6 3.560 5.869 2.376 1.00 0.00 H new ATOM 0 HA VAL A 6 1.699 7.501 3.676 1.00 0.00 H new ATOM 0 HB VAL A 6 0.260 7.003 1.662 1.00 0.00 H new ATOM 0 HG11 VAL A 6 1.788 8.249 0.070 1.00 0.00 H new ATOM 0 HG12 VAL A 6 1.796 8.946 1.708 1.00 0.00 H new ATOM 0 HG13 VAL A 6 3.147 7.918 1.171 1.00 0.00 H new ATOM 0 HG21 VAL A 6 1.261 5.943 -0.328 1.00 0.00 H new ATOM 0 HG22 VAL A 6 2.612 5.374 0.682 1.00 0.00 H new ATOM 0 HG23 VAL A 6 0.957 4.803 1.005 1.00 0.00 H new ATOM 85 N GLY A 7 0.928 4.302 3.628 1.00 0.00 N ATOM 86 CA GLY A 7 0.022 3.211 4.007 1.00 0.00 C ATOM 87 C GLY A 7 -0.826 2.815 2.804 1.00 0.00 C ATOM 88 O GLY A 7 -0.602 1.772 2.190 1.00 0.00 O ATOM 0 H GLY A 7 1.817 3.956 3.268 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.595 2.354 4.360 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -0.620 3.526 4.830 1.00 0.00 H new ATOM 92 N GLN A 8 -1.743 3.704 2.424 1.00 0.00 N ATOM 93 CA GLN A 8 -2.522 3.643 1.186 1.00 0.00 C ATOM 94 C GLN A 8 -2.832 5.079 0.703 1.00 0.00 C ATOM 95 O GLN A 8 -3.647 5.780 1.300 1.00 0.00 O ATOM 96 CB GLN A 8 -3.840 2.846 1.356 1.00 0.00 C ATOM 97 CG GLN A 8 -3.738 1.303 1.429 1.00 0.00 C ATOM 98 CD GLN A 8 -3.508 0.726 2.839 1.00 0.00 C ATOM 99 OE1 GLN A 8 -3.428 1.418 3.848 1.00 0.00 O ATOM 100 NE2 GLN A 8 -3.422 -0.583 2.973 1.00 0.00 N ATOM 0 H GLN A 8 -1.973 4.519 2.992 1.00 0.00 H new ATOM 0 HA GLN A 8 -1.923 3.116 0.443 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -4.329 3.194 2.266 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.497 3.101 0.524 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -4.655 0.875 1.024 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -2.922 0.978 0.783 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -3.485 -1.185 2.152 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -3.292 -0.994 3.898 1.00 0.00 H new ATOM 107 N SER A 9 -2.207 5.514 -0.400 1.00 0.00 N ATOM 108 CA SER A 9 -2.525 6.771 -1.107 1.00 0.00 C ATOM 109 C SER A 9 -2.220 6.643 -2.622 1.00 0.00 C ATOM 110 O SER A 9 -1.528 7.468 -3.227 1.00 0.00 O ATOM 111 CB SER A 9 -1.797 7.946 -0.427 1.00 0.00 C ATOM 112 OG SER A 9 -2.379 9.199 -0.778 1.00 0.00 O ATOM 0 H SER A 9 -1.448 4.992 -0.839 1.00 0.00 H new ATOM 0 HA SER A 9 -3.593 6.977 -1.038 1.00 0.00 H new ATOM 0 HB2 SER A 9 -1.832 7.819 0.655 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.746 7.939 -0.715 1.00 0.00 H new ATOM 0 HG SER A 9 -1.894 9.922 -0.328 1.00 0.00 H new ATOM 118 N TRP A 10 -2.686 5.541 -3.234 1.00 0.00 N ATOM 119 CA TRP A 10 -2.427 5.127 -4.615 1.00 0.00 C ATOM 120 C TRP A 10 -3.784 4.812 -5.300 1.00 0.00 C ATOM 121 O TRP A 10 -4.685 5.651 -5.255 1.00 0.00 O ATOM 122 CB TRP A 10 -1.382 3.986 -4.560 1.00 0.00 C ATOM 123 CG TRP A 10 -1.785 2.759 -3.791 1.00 0.00 C ATOM 124 CD1 TRP A 10 -1.896 2.643 -2.451 1.00 0.00 C ATOM 125 CD2 TRP A 10 -2.064 1.423 -4.288 1.00 0.00 C ATOM 126 NE1 TRP A 10 -2.491 1.449 -2.123 1.00 0.00 N ATOM 127 CE2 TRP A 10 -2.588 0.640 -3.221 1.00 0.00 C ATOM 128 CE3 TRP A 10 -1.936 0.795 -5.535 1.00 0.00 C ATOM 129 CZ2 TRP A 10 -3.049 -0.666 -3.391 1.00 0.00 C ATOM 130 CZ3 TRP A 10 -2.317 -0.546 -5.696 1.00 0.00 C ATOM 131 CH2 TRP A 10 -2.877 -1.279 -4.639 1.00 0.00 C ATOM 0 H TRP A 10 -3.289 4.879 -2.745 1.00 0.00 H new ATOM 0 HA TRP A 10 -1.986 5.899 -5.246 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -1.144 3.689 -5.581 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -0.465 4.381 -4.121 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -1.564 3.383 -1.738 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.816 1.200 -1.189 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -1.542 1.346 -6.376 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.528 -1.193 -2.579 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -2.176 -1.024 -6.654 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -3.173 -2.307 -4.786 1.00 0.00 H new ATOM 141 N LYS A 11 -3.972 3.628 -5.908 1.00 0.00 N ATOM 142 CA LYS A 11 -5.279 3.192 -6.477 1.00 0.00 C ATOM 143 C LYS A 11 -6.161 2.420 -5.465 1.00 0.00 C ATOM 144 O LYS A 11 -7.386 2.540 -5.509 1.00 0.00 O ATOM 145 CB LYS A 11 -5.098 2.474 -7.837 1.00 0.00 C ATOM 146 CG LYS A 11 -4.643 1.010 -7.767 1.00 0.00 C ATOM 147 CD LYS A 11 -5.771 -0.031 -7.669 1.00 0.00 C ATOM 148 CE LYS A 11 -5.237 -1.328 -7.034 1.00 0.00 C ATOM 149 NZ LYS A 11 -6.305 -2.352 -6.888 1.00 0.00 N ATOM 0 H LYS A 11 -3.228 2.940 -6.024 1.00 0.00 H new ATOM 0 HA LYS A 11 -5.851 4.095 -6.689 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.044 2.515 -8.376 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.371 3.032 -8.427 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.046 0.791 -8.652 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -3.988 0.892 -6.904 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.592 0.365 -7.071 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -6.171 -0.240 -8.661 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.431 -1.729 -7.649 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -4.811 -1.105 -6.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.873 -3.283 -6.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.917 -2.103 -6.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.873 -2.388 -7.759 1.00 0.00 H new ATOM 159 N GLU A 12 -5.520 1.655 -4.567 1.00 0.00 N ATOM 160 CA GLU A 12 -6.055 0.991 -3.359 1.00 0.00 C ATOM 161 C GLU A 12 -6.649 -0.416 -3.561 1.00 0.00 C ATOM 162 O GLU A 12 -7.144 -0.756 -4.635 1.00 0.00 O ATOM 163 CB GLU A 12 -6.955 1.918 -2.526 1.00 0.00 C ATOM 164 CG GLU A 12 -6.158 3.174 -2.147 1.00 0.00 C ATOM 165 CD GLU A 12 -6.979 4.101 -1.238 1.00 0.00 C ATOM 166 OE1 GLU A 12 -7.238 3.738 -0.065 1.00 0.00 O ATOM 167 OE2 GLU A 12 -7.379 5.200 -1.690 1.00 0.00 O ATOM 0 H GLU A 12 -4.523 1.466 -4.674 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.164 0.788 -2.765 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.843 2.192 -3.095 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -7.298 1.404 -1.628 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -5.238 2.884 -1.639 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -5.868 3.710 -3.051 1.00 0.00 H new ATOM 172 N ASN A 13 -6.534 -1.224 -2.493 1.00 0.00 N ATOM 173 CA ASN A 13 -6.786 -2.673 -2.348 1.00 0.00 C ATOM 174 C ASN A 13 -5.498 -3.467 -2.668 1.00 0.00 C ATOM 175 O ASN A 13 -5.096 -3.546 -3.832 1.00 0.00 O ATOM 176 CB ASN A 13 -8.004 -3.195 -3.138 1.00 0.00 C ATOM 177 CG ASN A 13 -9.318 -2.491 -2.791 1.00 0.00 C ATOM 178 OD1 ASN A 13 -9.522 -1.988 -1.688 1.00 0.00 O ATOM 179 ND2 ASN A 13 -10.264 -2.452 -3.713 1.00 0.00 N ATOM 0 H ASN A 13 -6.225 -0.832 -1.603 1.00 0.00 H new ATOM 0 HA ASN A 13 -7.059 -2.837 -1.306 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -7.811 -3.077 -4.204 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -8.115 -4.263 -2.951 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -11.158 -2.006 -3.508 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -10.100 -2.868 -4.630 1.00 0.00 H new ATOM 198 N PRO A 15 -1.686 -3.117 -1.602 1.00 0.00 N ATOM 199 CA PRO A 15 -0.499 -2.437 -2.123 1.00 0.00 C ATOM 200 C PRO A 15 0.723 -3.365 -2.107 1.00 0.00 C ATOM 201 O PRO A 15 1.209 -3.749 -1.043 1.00 0.00 O ATOM 202 CB PRO A 15 -0.266 -1.209 -1.230 1.00 0.00 C ATOM 203 CG PRO A 15 -0.906 -1.615 0.097 1.00 0.00 C ATOM 204 CD PRO A 15 -2.046 -2.556 -0.304 1.00 0.00 C ATOM 0 HA PRO A 15 -0.649 -2.141 -3.161 1.00 0.00 H new ATOM 0 HB2 PRO A 15 0.796 -0.991 -1.115 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -0.732 -0.315 -1.645 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.189 -2.114 0.748 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.279 -0.747 0.640 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -2.176 -3.345 0.437 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -2.991 -2.016 -0.364 1.00 0.00 H new ATOM 209 N LEU A 16 1.241 -3.662 -3.305 1.00 0.00 N ATOM 210 CA LEU A 16 2.498 -4.383 -3.560 1.00 0.00 C ATOM 211 C LEU A 16 2.823 -4.366 -5.064 1.00 0.00 C ATOM 212 O LEU A 16 1.945 -4.592 -5.900 1.00 0.00 O ATOM 213 CB LEU A 16 2.431 -5.842 -3.049 1.00 0.00 C ATOM 214 CG LEU A 16 3.791 -6.489 -2.719 1.00 0.00 C ATOM 215 CD1 LEU A 16 4.469 -5.833 -1.503 1.00 0.00 C ATOM 216 CD2 LEU A 16 3.580 -7.982 -2.427 1.00 0.00 C ATOM 0 H LEU A 16 0.771 -3.392 -4.169 1.00 0.00 H new ATOM 0 HA LEU A 16 3.291 -3.873 -3.013 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.809 -5.868 -2.154 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.931 -6.451 -3.803 1.00 0.00 H new ATOM 0 HG LEU A 16 4.443 -6.347 -3.581 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.423 -6.323 -1.310 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.639 -4.776 -1.707 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.826 -5.935 -0.629 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.538 -8.446 -2.193 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.905 -8.095 -1.579 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.147 -8.466 -3.302 1.00 0.00 H new ATOM 227 N ASN A 17 4.090 -4.105 -5.406 1.00 0.00 N ATOM 228 CA ASN A 17 4.518 -3.957 -6.817 1.00 0.00 C ATOM 229 C ASN A 17 6.027 -4.032 -7.125 1.00 0.00 C ATOM 230 O ASN A 17 6.448 -3.810 -8.261 1.00 0.00 O ATOM 231 CB ASN A 17 3.921 -2.650 -7.380 1.00 0.00 C ATOM 232 CG ASN A 17 3.351 -2.838 -8.783 1.00 0.00 C ATOM 233 OD1 ASN A 17 3.858 -2.312 -9.768 1.00 0.00 O ATOM 234 ND2 ASN A 17 2.277 -3.599 -8.906 1.00 0.00 N ATOM 0 H ASN A 17 4.844 -3.990 -4.729 1.00 0.00 H new ATOM 0 HA ASN A 17 4.131 -4.848 -7.312 1.00 0.00 H new ATOM 0 HB2 ASN A 17 3.135 -2.295 -6.714 1.00 0.00 H new ATOM 0 HB3 ASN A 17 4.692 -1.880 -7.402 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.863 -3.753 -9.826 1.00 0.00 H new ATOM 0 HD22 ASN A 17 1.862 -4.033 -8.081 1.00 0.00 H new ATOM 240 N VAL A 18 6.834 -4.335 -6.112 1.00 0.00 N ATOM 241 CA VAL A 18 8.309 -4.250 -6.110 1.00 0.00 C ATOM 242 C VAL A 18 8.889 -5.237 -5.080 1.00 0.00 C ATOM 243 O VAL A 18 9.814 -5.982 -5.406 1.00 0.00 O ATOM 244 CB VAL A 18 8.738 -2.796 -5.776 1.00 0.00 C ATOM 245 CG1 VAL A 18 10.209 -2.666 -5.332 1.00 0.00 C ATOM 246 CG2 VAL A 18 8.523 -1.819 -6.946 1.00 0.00 C ATOM 0 H VAL A 18 6.467 -4.665 -5.219 1.00 0.00 H new ATOM 0 HA VAL A 18 8.694 -4.516 -7.094 1.00 0.00 H new ATOM 0 HB VAL A 18 8.086 -2.532 -4.943 1.00 0.00 H new ATOM 0 HG11 VAL A 18 10.433 -1.621 -5.116 1.00 0.00 H new ATOM 0 HG12 VAL A 18 10.373 -3.265 -4.436 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.862 -3.020 -6.129 1.00 0.00 H new ATOM 0 HG21 VAL A 18 8.842 -0.820 -6.649 1.00 0.00 H new ATOM 0 HG22 VAL A 18 9.108 -2.146 -7.806 1.00 0.00 H new ATOM 0 HG23 VAL A 18 7.466 -1.798 -7.213 1.00 0.00 H new ATOM 256 N SER A 19 8.314 -5.252 -3.864 1.00 0.00 N ATOM 257 CA SER A 19 8.566 -6.227 -2.777 1.00 0.00 C ATOM 258 C SER A 19 9.958 -6.062 -2.141 1.00 0.00 C ATOM 259 O SER A 19 10.860 -6.905 -2.360 1.00 0.00 O ATOM 260 CB SER A 19 8.305 -7.670 -3.237 1.00 0.00 C ATOM 261 OG SER A 19 6.980 -7.775 -3.749 1.00 0.00 O ATOM 262 OXT SER A 19 10.142 -5.072 -1.395 1.00 0.00 O ATOM 0 H SER A 19 7.625 -4.550 -3.595 1.00 0.00 H new ATOM 0 HA SER A 19 7.847 -6.006 -1.988 1.00 0.00 H new ATOM 0 HB2 SER A 19 9.026 -7.954 -4.004 1.00 0.00 H new ATOM 0 HB3 SER A 19 8.439 -8.358 -2.403 1.00 0.00 H new ATOM 0 HG SER A 19 6.815 -8.695 -4.044 1.00 0.00 H new