USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 82 hydrogens (2 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 GLY N :NH3+ -120:sc= 0.109 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0.14 USER MOD Single : A 5 ASN : amide:sc= -0.102 K(o=-0.1,f=-0.77) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.167 -17.682 4.734 1.00 0.00 N ATOM 2 CA GLY A 1 6.717 -17.014 3.543 1.00 0.00 C ATOM 3 C GLY A 1 6.731 -15.503 3.728 1.00 0.00 C ATOM 4 O GLY A 1 6.253 -14.995 4.747 1.00 0.00 O ATOM 0 H1 GLY A 1 6.882 -18.323 5.133 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.907 -16.968 5.444 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.323 -18.228 4.467 1.00 0.00 H new ATOM 0 HA2 GLY A 1 7.730 -17.371 3.355 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.121 -17.272 2.668 1.00 0.00 H new ATOM 10 N CYS A 2 7.260 -14.768 2.742 1.00 0.00 N ATOM 11 CA CYS A 2 7.308 -13.308 2.771 1.00 0.00 C ATOM 12 C CYS A 2 6.917 -12.683 1.435 1.00 0.00 C ATOM 13 O CYS A 2 6.271 -11.643 1.466 1.00 0.00 O ATOM 14 CB CYS A 2 8.692 -12.818 3.220 1.00 0.00 C ATOM 15 SG CYS A 2 8.739 -11.056 3.645 1.00 0.00 S ATOM 0 H CYS A 2 7.667 -15.175 1.900 1.00 0.00 H new ATOM 0 HA CYS A 2 6.567 -12.981 3.500 1.00 0.00 H new ATOM 0 HB2 CYS A 2 9.011 -13.400 4.085 1.00 0.00 H new ATOM 0 HB3 CYS A 2 9.411 -13.010 2.424 1.00 0.00 H new ATOM 20 N CYS A 3 7.220 -13.285 0.274 1.00 0.00 N ATOM 21 CA CYS A 3 6.737 -12.761 -1.012 1.00 0.00 C ATOM 22 C CYS A 3 5.209 -12.693 -1.050 1.00 0.00 C ATOM 23 O CYS A 3 4.641 -11.820 -1.701 1.00 0.00 O ATOM 24 CB CYS A 3 7.177 -13.636 -2.183 1.00 0.00 C ATOM 25 SG CYS A 3 8.942 -13.692 -2.534 1.00 0.00 S ATOM 0 H CYS A 3 7.791 -14.127 0.200 1.00 0.00 H new ATOM 0 HA CYS A 3 7.167 -11.764 -1.105 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.835 -14.654 -1.994 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.663 -13.288 -3.079 1.00 0.00 H new ATOM 30 N SER A 4 4.566 -13.572 -0.283 1.00 0.00 N ATOM 31 CA SER A 4 3.141 -13.698 -0.024 1.00 0.00 C ATOM 32 C SER A 4 2.556 -12.471 0.699 1.00 0.00 C ATOM 33 O SER A 4 1.358 -12.439 0.984 1.00 0.00 O ATOM 34 CB SER A 4 2.948 -14.993 0.794 1.00 0.00 C ATOM 35 OG SER A 4 4.077 -15.308 1.609 1.00 0.00 O ATOM 0 H SER A 4 5.090 -14.286 0.223 1.00 0.00 H new ATOM 0 HA SER A 4 2.596 -13.749 -0.966 1.00 0.00 H new ATOM 0 HB2 SER A 4 2.067 -14.889 1.427 1.00 0.00 H new ATOM 0 HB3 SER A 4 2.755 -15.822 0.113 1.00 0.00 H new ATOM 0 HG SER A 4 3.901 -16.134 2.106 1.00 0.00 H new ATOM 41 N ASN A 5 3.372 -11.453 0.972 1.00 0.00 N ATOM 42 CA ASN A 5 3.039 -10.162 1.544 1.00 0.00 C ATOM 43 C ASN A 5 3.763 -9.130 0.677 1.00 0.00 C ATOM 44 O ASN A 5 4.932 -9.363 0.375 1.00 0.00 O ATOM 45 CB ASN A 5 3.588 -10.106 2.973 1.00 0.00 C ATOM 46 CG ASN A 5 3.100 -8.869 3.703 1.00 0.00 C ATOM 47 OD1 ASN A 5 1.896 -8.640 3.783 1.00 0.00 O ATOM 48 ND2 ASN A 5 3.992 -8.072 4.259 1.00 0.00 N ATOM 0 H ASN A 5 4.371 -11.524 0.779 1.00 0.00 H new ATOM 0 HA ASN A 5 1.965 -9.981 1.572 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.280 -10.998 3.518 1.00 0.00 H new ATOM 0 HB3 ASN A 5 4.678 -10.109 2.947 1.00 0.00 H new ATOM 0 HD21 ASN A 5 3.687 -7.243 4.770 1.00 0.00 H new ATOM 0 HD22 ASN A 5 4.986 -8.284 4.178 1.00 0.00 H new ATOM 55 N PRO A 6 3.140 -8.031 0.223 1.00 0.00 N ATOM 56 CA PRO A 6 3.736 -7.120 -0.759 1.00 0.00 C ATOM 57 C PRO A 6 4.827 -6.248 -0.119 1.00 0.00 C ATOM 58 O PRO A 6 4.612 -5.066 0.165 1.00 0.00 O ATOM 59 CB PRO A 6 2.552 -6.329 -1.326 1.00 0.00 C ATOM 60 CG PRO A 6 1.517 -6.329 -0.203 1.00 0.00 C ATOM 61 CD PRO A 6 1.769 -7.652 0.521 1.00 0.00 C ATOM 0 HA PRO A 6 4.261 -7.638 -1.562 1.00 0.00 H new ATOM 0 HB2 PRO A 6 2.845 -5.314 -1.595 1.00 0.00 H new ATOM 0 HB3 PRO A 6 2.158 -6.797 -2.228 1.00 0.00 H new ATOM 0 HG2 PRO A 6 1.649 -5.476 0.463 1.00 0.00 H new ATOM 0 HG3 PRO A 6 0.501 -6.274 -0.594 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.622 -7.540 1.595 1.00 0.00 H new ATOM 0 HD3 PRO A 6 1.072 -8.419 0.182 1.00 0.00 H new ATOM 69 N ARG A 7 5.991 -6.841 0.161 1.00 0.00 N ATOM 70 CA ARG A 7 7.104 -6.262 0.910 1.00 0.00 C ATOM 71 C ARG A 7 8.447 -6.955 0.613 1.00 0.00 C ATOM 72 O ARG A 7 9.488 -6.503 1.097 1.00 0.00 O ATOM 73 CB ARG A 7 6.729 -6.368 2.401 1.00 0.00 C ATOM 74 CG ARG A 7 7.770 -5.753 3.342 1.00 0.00 C ATOM 75 CD ARG A 7 7.231 -5.514 4.752 1.00 0.00 C ATOM 76 NE ARG A 7 8.337 -5.208 5.667 1.00 0.00 N ATOM 77 CZ ARG A 7 9.216 -6.085 6.163 1.00 0.00 C ATOM 78 NH1 ARG A 7 9.002 -7.392 6.047 1.00 0.00 N ATOM 79 NH2 ARG A 7 10.316 -5.637 6.751 1.00 0.00 N ATOM 0 H ARG A 7 6.191 -7.792 -0.148 1.00 0.00 H new ATOM 0 HA ARG A 7 7.255 -5.224 0.613 1.00 0.00 H new ATOM 0 HB2 ARG A 7 5.770 -5.875 2.562 1.00 0.00 H new ATOM 0 HB3 ARG A 7 6.594 -7.418 2.659 1.00 0.00 H new ATOM 0 HG2 ARG A 7 8.637 -6.412 3.397 1.00 0.00 H new ATOM 0 HG3 ARG A 7 8.115 -4.807 2.925 1.00 0.00 H new ATOM 0 HD2 ARG A 7 6.517 -4.690 4.743 1.00 0.00 H new ATOM 0 HD3 ARG A 7 6.694 -6.397 5.100 1.00 0.00 H new ATOM 0 HE ARG A 7 8.445 -4.234 5.951 1.00 0.00 H new ATOM 0 HH11 ARG A 7 8.163 -7.732 5.577 1.00 0.00 H new ATOM 0 HH12 ARG A 7 9.677 -8.055 6.428 1.00 0.00 H new ATOM 0 HH21 ARG A 7 10.484 -4.633 6.821 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.994 -6.296 7.133 1.00 0.00 H new ATOM 93 N CYS A 8 8.456 -8.060 -0.131 1.00 0.00 N ATOM 94 CA CYS A 8 9.553 -9.027 -0.184 1.00 0.00 C ATOM 95 C CYS A 8 9.810 -9.514 -1.614 1.00 0.00 C ATOM 96 O CYS A 8 10.459 -10.538 -1.813 1.00 0.00 O ATOM 97 CB CYS A 8 9.191 -10.191 0.758 1.00 0.00 C ATOM 98 SG CYS A 8 10.063 -10.212 2.343 1.00 0.00 S ATOM 0 H CYS A 8 7.674 -8.316 -0.734 1.00 0.00 H new ATOM 0 HA CYS A 8 10.482 -8.558 0.141 1.00 0.00 H new ATOM 0 HB2 CYS A 8 8.119 -10.157 0.953 1.00 0.00 H new ATOM 0 HB3 CYS A 8 9.391 -11.129 0.241 1.00 0.00 H new ATOM 103 N ALA A 9 9.278 -8.800 -2.609 1.00 0.00 N ATOM 104 CA ALA A 9 9.169 -9.262 -3.985 1.00 0.00 C ATOM 105 C ALA A 9 10.527 -9.610 -4.589 1.00 0.00 C ATOM 106 O ALA A 9 10.652 -10.571 -5.348 1.00 0.00 O ATOM 107 CB ALA A 9 8.433 -8.202 -4.814 1.00 0.00 C ATOM 0 H ALA A 9 8.903 -7.861 -2.471 1.00 0.00 H new ATOM 0 HA ALA A 9 8.594 -10.188 -3.996 1.00 0.00 H new ATOM 0 HB1 ALA A 9 8.348 -8.542 -5.846 1.00 0.00 H new ATOM 0 HB2 ALA A 9 7.437 -8.044 -4.401 1.00 0.00 H new ATOM 0 HB3 ALA A 9 8.991 -7.266 -4.785 1.00 0.00 H new ATOM 113 N TRP A 10 11.546 -8.829 -4.242 1.00 0.00 N ATOM 114 CA TRP A 10 12.934 -9.106 -4.500 1.00 0.00 C ATOM 115 C TRP A 10 13.406 -10.249 -3.589 1.00 0.00 C ATOM 116 O TRP A 10 13.080 -11.406 -3.859 1.00 0.00 O ATOM 117 CB TRP A 10 13.684 -7.779 -4.373 1.00 0.00 C ATOM 118 CG TRP A 10 13.606 -6.869 -5.562 1.00 0.00 C ATOM 119 CD1 TRP A 10 12.751 -6.991 -6.603 1.00 0.00 C ATOM 120 CD2 TRP A 10 14.426 -5.697 -5.856 1.00 0.00 C ATOM 121 NE1 TRP A 10 13.003 -5.998 -7.524 1.00 0.00 N ATOM 122 CE2 TRP A 10 14.044 -5.188 -7.131 1.00 0.00 C ATOM 123 CE3 TRP A 10 15.442 -5.001 -5.170 1.00 0.00 C ATOM 124 CZ2 TRP A 10 14.658 -4.065 -7.711 1.00 0.00 C ATOM 125 CZ3 TRP A 10 16.046 -3.860 -5.730 1.00 0.00 C ATOM 126 CH2 TRP A 10 15.665 -3.395 -7.000 1.00 0.00 C ATOM 0 H TRP A 10 11.407 -7.946 -3.750 1.00 0.00 H new ATOM 0 HA TRP A 10 13.130 -9.477 -5.506 1.00 0.00 H new ATOM 0 HB2 TRP A 10 13.296 -7.246 -3.505 1.00 0.00 H new ATOM 0 HB3 TRP A 10 14.733 -7.994 -4.172 1.00 0.00 H new ATOM 0 HD1 TRP A 10 11.988 -7.750 -6.698 1.00 0.00 H new ATOM 0 HE1 TRP A 10 12.481 -5.878 -8.392 1.00 0.00 H new ATOM 0 HE3 TRP A 10 15.762 -5.349 -4.199 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 14.359 -3.722 -8.691 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 16.811 -3.336 -5.177 1.00 0.00 H new ATOM 0 HH2 TRP A 10 16.145 -2.526 -7.427 1.00 0.00 H new ATOM 137 N ARG A 11 14.204 -9.981 -2.549 1.00 0.00 N ATOM 138 CA ARG A 11 14.638 -10.998 -1.596 1.00 0.00 C ATOM 139 C ARG A 11 13.443 -11.507 -0.794 1.00 0.00 C ATOM 140 O ARG A 11 13.060 -10.886 0.199 1.00 0.00 O ATOM 141 CB ARG A 11 15.768 -10.473 -0.700 1.00 0.00 C ATOM 142 CG ARG A 11 16.509 -11.635 -0.018 1.00 0.00 C ATOM 143 CD ARG A 11 17.409 -11.154 1.121 1.00 0.00 C ATOM 144 NE ARG A 11 18.388 -10.149 0.688 1.00 0.00 N ATOM 145 CZ ARG A 11 18.924 -9.196 1.457 1.00 0.00 C ATOM 146 NH1 ARG A 11 18.692 -9.161 2.768 1.00 0.00 N ATOM 147 NH2 ARG A 11 19.705 -8.291 0.880 1.00 0.00 N ATOM 0 H ARG A 11 14.566 -9.049 -2.348 1.00 0.00 H new ATOM 0 HA ARG A 11 15.051 -11.845 -2.144 1.00 0.00 H new ATOM 0 HB2 ARG A 11 16.469 -9.889 -1.296 1.00 0.00 H new ATOM 0 HB3 ARG A 11 15.357 -9.804 0.056 1.00 0.00 H new ATOM 0 HG2 ARG A 11 15.783 -12.349 0.371 1.00 0.00 H new ATOM 0 HG3 ARG A 11 17.111 -12.164 -0.757 1.00 0.00 H new ATOM 0 HD2 ARG A 11 16.790 -10.734 1.914 1.00 0.00 H new ATOM 0 HD3 ARG A 11 17.936 -12.008 1.547 1.00 0.00 H new ATOM 0 HE ARG A 11 18.686 -10.181 -0.287 1.00 0.00 H new ATOM 0 HH11 ARG A 11 18.097 -9.868 3.200 1.00 0.00 H new ATOM 0 HH12 ARG A 11 19.109 -8.427 3.340 1.00 0.00 H new ATOM 0 HH21 ARG A 11 19.882 -8.335 -0.124 1.00 0.00 H new ATOM 0 HH22 ARG A 11 20.129 -7.551 1.440 1.00 0.00 H new ATOM 161 N CYS A 12 12.915 -12.664 -1.181 1.00 0.00 N ATOM 162 CA CYS A 12 11.856 -13.353 -0.471 1.00 0.00 C ATOM 163 C CYS A 12 12.326 -13.789 0.917 1.00 0.00 C ATOM 164 O CYS A 12 11.525 -13.970 1.825 1.00 0.00 O ATOM 165 CB CYS A 12 11.443 -14.589 -1.274 1.00 0.00 C ATOM 166 SG CYS A 12 9.690 -14.987 -1.162 1.00 0.00 S ATOM 0 H CYS A 12 13.223 -13.157 -2.019 1.00 0.00 H new ATOM 0 HA CYS A 12 11.011 -12.674 -0.354 1.00 0.00 H new ATOM 0 HB2 CYS A 12 11.703 -14.432 -2.321 1.00 0.00 H new ATOM 0 HB3 CYS A 12 12.022 -15.445 -0.927 1.00 0.00 H new HETATM 171 N NH2 A 13 13.613 -14.038 1.111 1.00 0.00 N TER 174 NH2 A 13