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= 0.33 X(o=0.33,f=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 158:sc= 0.00433 (180deg=0) USER MOD Single : A 13 ASN : amide:sc= 0.95 K(o=0.95,f=0) USER MOD Single : A 17 ASN : amide:sc= 0.743 K(o=0.74,f=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 62 N GLY A 5 2.677 7.374 4.210 1.00 0.00 N ATOM 63 CA GLY A 5 3.825 7.280 3.289 1.00 0.00 C ATOM 64 C GLY A 5 3.644 6.216 2.208 1.00 0.00 C ATOM 65 O GLY A 5 4.437 5.279 2.136 1.00 0.00 O ATOM 0 HA2 GLY A 5 3.981 8.248 2.814 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.725 7.057 3.862 1.00 0.00 H new ATOM 69 N VAL A 6 2.579 6.333 1.405 1.00 0.00 N ATOM 70 CA VAL A 6 2.223 5.505 0.222 1.00 0.00 C ATOM 71 C VAL A 6 1.607 4.143 0.597 1.00 0.00 C ATOM 72 O VAL A 6 0.891 3.559 -0.213 1.00 0.00 O ATOM 73 CB VAL A 6 3.405 5.324 -0.776 1.00 0.00 C ATOM 74 CG1 VAL A 6 2.972 4.616 -2.073 1.00 0.00 C ATOM 75 CG2 VAL A 6 4.010 6.686 -1.163 1.00 0.00 C ATOM 0 H VAL A 6 1.884 7.061 1.569 1.00 0.00 H new ATOM 0 HA VAL A 6 1.450 6.077 -0.292 1.00 0.00 H new ATOM 0 HB VAL A 6 4.142 4.708 -0.260 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.831 4.514 -2.736 1.00 0.00 H new ATOM 0 HG12 VAL A 6 2.578 3.628 -1.834 1.00 0.00 H new ATOM 0 HG13 VAL A 6 2.200 5.204 -2.568 1.00 0.00 H new ATOM 0 HG21 VAL A 6 4.834 6.533 -1.861 1.00 0.00 H new ATOM 0 HG22 VAL A 6 3.245 7.303 -1.634 1.00 0.00 H new ATOM 0 HG23 VAL A 6 4.380 7.187 -0.269 1.00 0.00 H new ATOM 85 N GLY A 7 1.813 3.662 1.832 1.00 0.00 N ATOM 86 CA GLY A 7 1.471 2.305 2.314 1.00 0.00 C ATOM 87 C GLY A 7 0.018 1.844 2.119 1.00 0.00 C ATOM 88 O GLY A 7 -0.229 0.639 2.125 1.00 0.00 O ATOM 0 H GLY A 7 2.243 4.232 2.561 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.124 1.592 1.811 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.703 2.254 3.378 1.00 0.00 H new ATOM 92 N GLN A 8 -0.905 2.790 1.912 1.00 0.00 N ATOM 93 CA GLN A 8 -2.312 2.676 1.483 1.00 0.00 C ATOM 94 C GLN A 8 -2.956 4.075 1.417 1.00 0.00 C ATOM 95 O GLN A 8 -3.864 4.421 2.168 1.00 0.00 O ATOM 96 CB GLN A 8 -3.137 1.578 2.198 1.00 0.00 C ATOM 97 CG GLN A 8 -3.168 0.230 1.432 1.00 0.00 C ATOM 98 CD GLN A 8 -3.334 -0.961 2.377 1.00 0.00 C ATOM 99 OE1 GLN A 8 -4.412 -1.520 2.545 1.00 0.00 O ATOM 100 NE2 GLN A 8 -2.272 -1.385 3.033 1.00 0.00 N ATOM 0 H GLN A 8 -0.659 3.769 2.057 1.00 0.00 H new ATOM 0 HA GLN A 8 -2.316 2.281 0.467 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -2.722 1.412 3.192 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -4.159 1.933 2.334 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -3.988 0.240 0.713 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -2.246 0.115 0.862 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -1.372 -0.925 2.898 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -2.350 -2.173 3.675 1.00 0.00 H new ATOM 107 N SER A 9 -2.448 4.893 0.488 1.00 0.00 N ATOM 108 CA SER A 9 -3.015 6.195 0.074 1.00 0.00 C ATOM 109 C SER A 9 -2.909 6.417 -1.459 1.00 0.00 C ATOM 110 O SER A 9 -3.136 7.517 -1.968 1.00 0.00 O ATOM 111 CB SER A 9 -2.314 7.320 0.857 1.00 0.00 C ATOM 112 OG SER A 9 -0.897 7.294 0.690 1.00 0.00 O ATOM 0 H SER A 9 -1.595 4.662 -0.021 1.00 0.00 H new ATOM 0 HA SER A 9 -4.080 6.203 0.307 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.699 8.285 0.526 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.555 7.227 1.916 1.00 0.00 H new ATOM 0 HG SER A 9 -0.494 8.026 1.202 1.00 0.00 H new ATOM 118 N TRP A 10 -2.548 5.359 -2.204 1.00 0.00 N ATOM 119 CA TRP A 10 -2.182 5.369 -3.632 1.00 0.00 C ATOM 120 C TRP A 10 -3.404 5.320 -4.584 1.00 0.00 C ATOM 121 O TRP A 10 -3.452 6.059 -5.567 1.00 0.00 O ATOM 122 CB TRP A 10 -1.211 4.188 -3.850 1.00 0.00 C ATOM 123 CG TRP A 10 -1.715 2.846 -3.397 1.00 0.00 C ATOM 124 CD1 TRP A 10 -1.649 2.349 -2.142 1.00 0.00 C ATOM 125 CD2 TRP A 10 -2.326 1.783 -4.180 1.00 0.00 C ATOM 126 NE1 TRP A 10 -2.334 1.157 -2.062 1.00 0.00 N ATOM 127 CE2 TRP A 10 -2.758 0.751 -3.300 1.00 0.00 C ATOM 128 CE3 TRP A 10 -2.577 1.597 -5.547 1.00 0.00 C ATOM 129 CZ2 TRP A 10 -3.457 -0.377 -3.738 1.00 0.00 C ATOM 130 CZ3 TRP A 10 -3.190 0.417 -6.004 1.00 0.00 C ATOM 131 CH2 TRP A 10 -3.646 -0.564 -5.111 1.00 0.00 C ATOM 0 H TRP A 10 -2.501 4.422 -1.805 1.00 0.00 H new ATOM 0 HA TRP A 10 -1.702 6.315 -3.883 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -0.972 4.128 -4.912 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -0.280 4.404 -3.325 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -1.132 2.820 -1.319 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -2.503 0.645 -1.196 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -2.298 2.365 -6.253 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -3.845 -1.092 -3.028 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -3.312 0.263 -7.066 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -4.137 -1.453 -5.479 1.00 0.00 H new ATOM 141 N LYS A 11 -4.393 4.483 -4.235 1.00 0.00 N ATOM 142 CA LYS A 11 -5.770 4.334 -4.779 1.00 0.00 C ATOM 143 C LYS A 11 -6.546 3.289 -3.943 1.00 0.00 C ATOM 144 O LYS A 11 -7.726 3.479 -3.650 1.00 0.00 O ATOM 145 CB LYS A 11 -5.857 4.112 -6.314 1.00 0.00 C ATOM 146 CG LYS A 11 -5.584 2.680 -6.785 1.00 0.00 C ATOM 147 CD LYS A 11 -6.830 1.790 -6.915 1.00 0.00 C ATOM 148 CE LYS A 11 -6.420 0.306 -6.909 1.00 0.00 C ATOM 149 NZ LYS A 11 -7.593 -0.575 -7.163 1.00 0.00 N ATOM 0 H LYS A 11 -4.239 3.815 -3.480 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.264 5.299 -4.669 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.852 4.404 -6.651 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.146 4.779 -6.802 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.083 2.721 -7.752 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.891 2.210 -6.087 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.517 1.989 -6.092 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.361 2.025 -7.838 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.659 0.133 -7.670 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.973 0.053 -5.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.265 -1.495 -7.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.120 -0.715 -6.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.214 -0.131 -7.870 1.00 0.00 H new ATOM 159 N GLU A 12 -5.831 2.219 -3.549 1.00 0.00 N ATOM 160 CA GLU A 12 -6.172 1.176 -2.563 1.00 0.00 C ATOM 161 C GLU A 12 -6.976 -0.025 -3.091 1.00 0.00 C ATOM 162 O GLU A 12 -7.686 0.076 -4.090 1.00 0.00 O ATOM 163 CB GLU A 12 -6.746 1.782 -1.272 1.00 0.00 C ATOM 164 CG GLU A 12 -5.746 2.778 -0.658 1.00 0.00 C ATOM 165 CD GLU A 12 -6.443 3.604 0.435 1.00 0.00 C ATOM 166 OE1 GLU A 12 -6.858 3.025 1.469 1.00 0.00 O ATOM 167 OE2 GLU A 12 -6.628 4.829 0.239 1.00 0.00 O ATOM 0 H GLU A 12 -4.910 2.046 -3.952 1.00 0.00 H new ATOM 0 HA GLU A 12 -5.216 0.715 -2.316 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -7.687 2.288 -1.487 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -6.966 0.989 -0.557 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -4.896 2.242 -0.236 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -5.354 3.438 -1.432 1.00 0.00 H new ATOM 172 N ASN A 13 -6.793 -1.159 -2.394 1.00 0.00 N ATOM 173 CA ASN A 13 -7.259 -2.555 -2.558 1.00 0.00 C ATOM 174 C ASN A 13 -6.060 -3.506 -2.334 1.00 0.00 C ATOM 175 O ASN A 13 -5.914 -4.041 -1.232 1.00 0.00 O ATOM 176 CB ASN A 13 -8.042 -2.880 -3.848 1.00 0.00 C ATOM 177 CG ASN A 13 -9.548 -2.664 -3.686 1.00 0.00 C ATOM 178 OD1 ASN A 13 -10.315 -3.608 -3.528 1.00 0.00 O ATOM 179 ND2 ASN A 13 -10.021 -1.432 -3.701 1.00 0.00 N ATOM 0 H ASN A 13 -6.213 -1.108 -1.556 1.00 0.00 H new ATOM 0 HA ASN A 13 -8.024 -2.709 -1.797 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -7.673 -2.254 -4.661 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -7.855 -3.915 -4.132 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -11.021 -1.268 -3.581 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -9.387 -0.644 -3.832 1.00 0.00 H new ATOM 198 N PRO A 15 -1.808 -3.207 -3.109 1.00 0.00 N ATOM 199 CA PRO A 15 -0.570 -2.594 -3.589 1.00 0.00 C ATOM 200 C PRO A 15 0.533 -3.641 -3.810 1.00 0.00 C ATOM 201 O PRO A 15 0.443 -4.774 -3.330 1.00 0.00 O ATOM 202 CB PRO A 15 -0.152 -1.605 -2.491 1.00 0.00 C ATOM 203 CG PRO A 15 -0.666 -2.278 -1.218 1.00 0.00 C ATOM 204 CD PRO A 15 -1.929 -3.015 -1.668 1.00 0.00 C ATOM 0 HA PRO A 15 -0.723 -2.106 -4.551 1.00 0.00 H new ATOM 0 HB2 PRO A 15 0.928 -1.462 -2.465 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -0.600 -0.623 -2.639 1.00 0.00 H new ATOM 0 HG2 PRO A 15 0.072 -2.967 -0.806 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -0.887 -1.546 -0.442 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -2.022 -3.973 -1.156 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -2.821 -2.437 -1.428 1.00 0.00 H new ATOM 209 N LEU A 16 1.602 -3.236 -4.504 1.00 0.00 N ATOM 210 CA LEU A 16 2.843 -4.014 -4.629 1.00 0.00 C ATOM 211 C LEU A 16 3.786 -3.758 -3.439 1.00 0.00 C ATOM 212 O LEU A 16 3.646 -2.763 -2.722 1.00 0.00 O ATOM 213 CB LEU A 16 3.484 -3.760 -6.013 1.00 0.00 C ATOM 214 CG LEU A 16 4.012 -2.333 -6.300 1.00 0.00 C ATOM 215 CD1 LEU A 16 5.428 -2.089 -5.748 1.00 0.00 C ATOM 216 CD2 LEU A 16 4.047 -2.101 -7.819 1.00 0.00 C ATOM 0 H LEU A 16 1.632 -2.346 -5.002 1.00 0.00 H new ATOM 0 HA LEU A 16 2.617 -5.079 -4.583 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.313 -4.457 -6.134 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.746 -4.007 -6.777 1.00 0.00 H new ATOM 0 HG LEU A 16 3.333 -1.643 -5.799 1.00 0.00 H new ATOM 0 HD11 LEU A 16 5.739 -1.071 -5.982 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.426 -2.228 -4.667 1.00 0.00 H new ATOM 0 HD13 LEU A 16 6.123 -2.795 -6.203 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.418 -1.097 -8.025 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.706 -2.834 -8.284 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.042 -2.207 -8.226 1.00 0.00 H new ATOM 227 N ASN A 17 4.778 -4.637 -3.256 1.00 0.00 N ATOM 228 CA ASN A 17 5.837 -4.554 -2.247 1.00 0.00 C ATOM 229 C ASN A 17 6.852 -5.694 -2.461 1.00 0.00 C ATOM 230 O ASN A 17 6.522 -6.876 -2.335 1.00 0.00 O ATOM 231 CB ASN A 17 5.287 -4.571 -0.804 1.00 0.00 C ATOM 232 CG ASN A 17 5.681 -3.329 -0.006 1.00 0.00 C ATOM 233 OD1 ASN A 17 6.502 -3.384 0.903 1.00 0.00 O ATOM 234 ND2 ASN A 17 5.126 -2.178 -0.333 1.00 0.00 N ATOM 0 H ASN A 17 4.867 -5.469 -3.839 1.00 0.00 H new ATOM 0 HA ASN A 17 6.337 -3.594 -2.374 1.00 0.00 H new ATOM 0 HB2 ASN A 17 4.200 -4.648 -0.835 1.00 0.00 H new ATOM 0 HB3 ASN A 17 5.655 -5.459 -0.290 1.00 0.00 H new ATOM 0 HD21 ASN A 17 5.379 -1.328 0.171 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.444 -2.138 -1.090 1.00 0.00 H new ATOM 240 N VAL A 18 8.081 -5.316 -2.802 1.00 0.00 N ATOM 241 CA VAL A 18 9.215 -6.231 -3.080 1.00 0.00 C ATOM 242 C VAL A 18 10.198 -6.300 -1.897 1.00 0.00 C ATOM 243 O VAL A 18 10.630 -7.393 -1.528 1.00 0.00 O ATOM 244 CB VAL A 18 9.959 -5.822 -4.377 1.00 0.00 C ATOM 245 CG1 VAL A 18 11.134 -6.763 -4.701 1.00 0.00 C ATOM 246 CG2 VAL A 18 9.001 -5.820 -5.583 1.00 0.00 C ATOM 0 H VAL A 18 8.337 -4.333 -2.899 1.00 0.00 H new ATOM 0 HA VAL A 18 8.794 -7.226 -3.222 1.00 0.00 H new ATOM 0 HB VAL A 18 10.348 -4.820 -4.197 1.00 0.00 H new ATOM 0 HG11 VAL A 18 11.622 -6.433 -5.618 1.00 0.00 H new ATOM 0 HG12 VAL A 18 11.852 -6.744 -3.881 1.00 0.00 H new ATOM 0 HG13 VAL A 18 10.761 -7.779 -4.833 1.00 0.00 H new ATOM 0 HG21 VAL A 18 9.547 -5.530 -6.481 1.00 0.00 H new ATOM 0 HG22 VAL A 18 8.584 -6.818 -5.718 1.00 0.00 H new ATOM 0 HG23 VAL A 18 8.193 -5.111 -5.405 1.00 0.00 H new ATOM 256 N SER A 19 10.521 -5.151 -1.279 1.00 0.00 N ATOM 257 CA SER A 19 11.515 -4.987 -0.198 1.00 0.00 C ATOM 258 C SER A 19 11.479 -3.591 0.450 1.00 0.00 C ATOM 259 O SER A 19 10.917 -2.643 -0.148 1.00 0.00 O ATOM 260 CB SER A 19 12.934 -5.318 -0.687 1.00 0.00 C ATOM 261 OG SER A 19 13.286 -4.520 -1.812 1.00 0.00 O ATOM 262 OXT SER A 19 11.985 -3.459 1.590 1.00 0.00 O ATOM 0 H SER A 19 10.076 -4.268 -1.530 1.00 0.00 H new ATOM 0 HA SER A 19 11.235 -5.702 0.576 1.00 0.00 H new ATOM 0 HB2 SER A 19 13.648 -5.151 0.119 1.00 0.00 H new ATOM 0 HB3 SER A 19 12.994 -6.373 -0.953 1.00 0.00 H new ATOM 0 HG SER A 19 14.193 -4.748 -2.104 1.00 0.00 H new