USER MOD reduce.3.24.130724 H: found=0, std=0, add=76, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 77 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 5 ASN : amide:sc= -0.363 K(o=-0.36,f=-3.7!) USER MOD Single : A 11 ASN : amide:sc= -0.614 K(o=-0.61,f=-0.032) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 3 3.334 5.202 -1.187 1.00 15.51 N ATOM 19 CA CYS A 3 3.085 6.278 -0.235 1.00 44.21 C ATOM 20 C CYS A 3 2.117 7.305 -0.815 1.00 4.42 C ATOM 21 O CYS A 3 2.140 7.590 -2.014 1.00 64.44 O ATOM 22 CB CYS A 3 4.399 6.961 0.149 1.00 43.41 C ATOM 23 SG CYS A 3 5.208 6.243 1.616 1.00 22.54 S ATOM 0 HA CYS A 3 2.634 5.843 0.657 1.00 44.21 H new ATOM 0 HB2 CYS A 3 5.086 6.905 -0.696 1.00 43.41 H new ATOM 0 HB3 CYS A 3 4.207 8.018 0.334 1.00 43.41 H new ATOM 28 N CYS A 4 1.266 7.859 0.042 1.00 45.42 N ATOM 29 CA CYS A 4 0.290 8.854 -0.384 1.00 72.31 C ATOM 30 C CYS A 4 0.203 9.997 0.624 1.00 52.41 C ATOM 31 O CYS A 4 0.121 11.165 0.247 1.00 52.24 O ATOM 32 CB CYS A 4 -1.086 8.207 -0.557 1.00 5.11 C ATOM 33 SG CYS A 4 -1.133 6.883 -1.806 1.00 11.23 S ATOM 0 H CYS A 4 1.233 7.635 1.037 1.00 45.42 H new ATOM 0 HA CYS A 4 0.617 9.261 -1.341 1.00 72.31 H new ATOM 0 HB2 CYS A 4 -1.407 7.799 0.402 1.00 5.11 H new ATOM 0 HB3 CYS A 4 -1.806 8.978 -0.833 1.00 5.11 H new ATOM 38 N ASN A 5 0.221 9.650 1.907 1.00 53.30 N ATOM 39 CA ASN A 5 0.145 10.647 2.969 1.00 41.42 C ATOM 40 C ASN A 5 1.441 11.445 3.060 1.00 41.32 C ATOM 41 O ASN A 5 2.508 10.995 2.641 1.00 32.22 O ATOM 42 CB ASN A 5 -0.146 9.971 4.311 1.00 24.43 C ATOM 43 CG ASN A 5 0.716 8.745 4.539 1.00 73.30 C ATOM 44 OD1 ASN A 5 1.945 8.822 4.512 1.00 73.23 O ATOM 45 ND2 ASN A 5 0.074 7.605 4.768 1.00 13.55 N ATOM 0 H ASN A 5 0.287 8.687 2.236 1.00 53.30 H new ATOM 0 HA ASN A 5 -0.667 11.334 2.731 1.00 41.42 H new ATOM 0 HB2 ASN A 5 0.021 10.684 5.118 1.00 24.43 H new ATOM 0 HB3 ASN A 5 -1.197 9.685 4.351 1.00 24.43 H new ATOM 0 HD21 ASN A 5 0.601 6.747 4.931 1.00 13.55 H new ATOM 0 HD22 ASN A 5 -0.946 7.588 4.781 1.00 13.55 H new ATOM 52 N PRO A 6 1.350 12.660 3.623 1.00 63.24 N ATOM 53 CA PRO A 6 2.506 13.546 3.784 1.00 22.20 C ATOM 54 C PRO A 6 3.493 13.030 4.826 1.00 51.21 C ATOM 55 O PRO A 6 4.704 13.198 4.685 1.00 71.21 O ATOM 56 CB PRO A 6 1.880 14.865 4.246 1.00 50.30 C ATOM 57 CG PRO A 6 0.600 14.469 4.895 1.00 23.33 C ATOM 58 CD PRO A 6 0.112 13.260 4.145 1.00 53.11 C ATOM 0 HA PRO A 6 3.085 13.632 2.864 1.00 22.20 H new ATOM 0 HB2 PRO A 6 2.532 15.390 4.944 1.00 50.30 H new ATOM 0 HB3 PRO A 6 1.707 15.537 3.405 1.00 50.30 H new ATOM 0 HG2 PRO A 6 0.752 14.239 5.950 1.00 23.33 H new ATOM 0 HG3 PRO A 6 -0.129 15.278 4.847 1.00 23.33 H new ATOM 0 HD2 PRO A 6 -0.424 12.571 4.798 1.00 53.11 H new ATOM 0 HD3 PRO A 6 -0.571 13.534 3.341 1.00 53.11 H new ATOM 66 N ALA A 7 2.965 12.401 5.871 1.00 72.43 N ATOM 67 CA ALA A 7 3.800 11.858 6.936 1.00 32.24 C ATOM 68 C ALA A 7 4.914 10.985 6.369 1.00 71.15 C ATOM 69 O ALA A 7 6.027 10.961 6.896 1.00 70.45 O ATOM 70 CB ALA A 7 2.953 11.063 7.918 1.00 22.10 C ATOM 0 H ALA A 7 1.964 12.255 6.003 1.00 72.43 H new ATOM 0 HA ALA A 7 4.261 12.693 7.464 1.00 32.24 H new ATOM 0 HB1 ALA A 7 3.590 10.664 8.707 1.00 22.10 H new ATOM 0 HB2 ALA A 7 2.197 11.714 8.356 1.00 22.10 H new ATOM 0 HB3 ALA A 7 2.465 10.241 7.395 1.00 22.10 H new ATOM 76 N CYS A 8 4.609 10.269 5.292 1.00 61.15 N ATOM 77 CA CYS A 8 5.584 9.393 4.653 1.00 74.04 C ATOM 78 C CYS A 8 6.865 10.154 4.324 1.00 74.24 C ATOM 79 O CYS A 8 7.969 9.654 4.535 1.00 71.41 O ATOM 80 CB CYS A 8 4.997 8.785 3.379 1.00 21.33 C ATOM 81 SG CYS A 8 6.183 7.797 2.411 1.00 12.45 S ATOM 0 H CYS A 8 3.693 10.278 4.843 1.00 61.15 H new ATOM 0 HA CYS A 8 5.827 8.592 5.350 1.00 74.04 H new ATOM 0 HB2 CYS A 8 4.149 8.155 3.647 1.00 21.33 H new ATOM 0 HB3 CYS A 8 4.611 9.588 2.751 1.00 21.33 H new ATOM 86 N GLY A 9 6.708 11.368 3.804 1.00 24.22 N ATOM 87 CA GLY A 9 7.860 12.179 3.452 1.00 23.44 C ATOM 88 C GLY A 9 7.471 13.462 2.746 1.00 15.53 C ATOM 89 O GLY A 9 6.314 13.881 2.766 1.00 0.00 O ATOM 0 H GLY A 9 5.804 11.804 3.620 1.00 24.22 H new ATOM 0 HA2 GLY A 9 8.420 12.420 4.355 1.00 23.44 H new ATOM 0 HA3 GLY A 9 8.525 11.601 2.810 1.00 23.44 H new ATOM 93 N PRO A 10 8.454 14.110 2.103 1.00 44.03 N ATOM 94 CA PRO A 10 8.233 15.363 1.376 1.00 2.51 C ATOM 95 C PRO A 10 7.407 15.161 0.110 1.00 23.34 C ATOM 96 O PRO A 10 6.648 16.040 -0.294 1.00 30.02 O ATOM 97 CB PRO A 10 9.651 15.822 1.021 1.00 42.53 C ATOM 98 CG PRO A 10 10.458 14.570 0.995 1.00 73.03 C ATOM 99 CD PRO A 10 9.858 13.668 2.038 1.00 22.30 C ATOM 0 HA PRO A 10 7.672 16.085 1.970 1.00 2.51 H new ATOM 0 HB2 PRO A 10 9.674 16.328 0.056 1.00 42.53 H new ATOM 0 HB3 PRO A 10 10.036 16.526 1.759 1.00 42.53 H new ATOM 0 HG2 PRO A 10 10.424 14.104 0.010 1.00 73.03 H new ATOM 0 HG3 PRO A 10 11.506 14.777 1.214 1.00 73.03 H new ATOM 0 HD2 PRO A 10 9.936 12.618 1.755 1.00 22.30 H new ATOM 0 HD3 PRO A 10 10.359 13.777 3.000 1.00 22.30 H new ATOM 107 N ASN A 11 7.560 13.996 -0.512 1.00 24.10 N ATOM 108 CA ASN A 11 6.827 13.679 -1.732 1.00 45.05 C ATOM 109 C ASN A 11 6.352 12.229 -1.719 1.00 25.03 C ATOM 110 O ASN A 11 7.097 11.324 -1.344 1.00 4.34 O ATOM 111 CB ASN A 11 7.707 13.927 -2.959 1.00 51.30 C ATOM 112 CG ASN A 11 7.091 13.381 -4.232 1.00 1.50 C ATOM 113 OD1 ASN A 11 7.764 12.729 -5.031 1.00 5.32 O ATOM 114 ND2 ASN A 11 5.805 13.646 -4.428 1.00 44.10 N ATOM 0 H ASN A 11 8.185 13.256 -0.191 1.00 24.10 H new ATOM 0 HA ASN A 11 5.954 14.329 -1.781 1.00 45.05 H new ATOM 0 HB2 ASN A 11 7.876 14.998 -3.071 1.00 51.30 H new ATOM 0 HB3 ASN A 11 8.682 13.465 -2.803 1.00 51.30 H new ATOM 0 HD21 ASN A 11 5.336 13.305 -5.267 1.00 44.10 H new ATOM 0 HD22 ASN A 11 5.286 14.190 -3.739 1.00 44.10 H new ATOM 121 N TYR A 12 5.108 12.017 -2.133 1.00 54.12 N ATOM 122 CA TYR A 12 4.532 10.678 -2.168 1.00 50.23 C ATOM 123 C TYR A 12 4.112 10.302 -3.585 1.00 73.04 C ATOM 124 O TYR A 12 4.230 9.148 -3.994 1.00 21.33 O ATOM 125 CB TYR A 12 3.326 10.594 -1.228 1.00 31.11 C ATOM 126 CG TYR A 12 2.598 11.908 -1.059 1.00 32.55 C ATOM 127 CD1 TYR A 12 2.726 12.650 0.109 1.00 73.44 C ATOM 128 CD2 TYR A 12 1.782 12.408 -2.066 1.00 4.51 C ATOM 129 CE1 TYR A 12 2.062 13.851 0.269 1.00 21.11 C ATOM 130 CE2 TYR A 12 1.115 13.608 -1.916 1.00 20.33 C ATOM 131 CZ TYR A 12 1.258 14.326 -0.746 1.00 21.22 C ATOM 132 OH TYR A 12 0.595 15.521 -0.592 1.00 64.34 O ATOM 0 H TYR A 12 4.479 12.755 -2.449 1.00 54.12 H new ATOM 0 HA TYR A 12 5.294 9.974 -1.835 1.00 50.23 H new ATOM 0 HB2 TYR A 12 2.629 9.849 -1.611 1.00 31.11 H new ATOM 0 HB3 TYR A 12 3.661 10.245 -0.251 1.00 31.11 H new ATOM 0 HD1 TYR A 12 3.355 12.281 0.905 1.00 73.44 H new ATOM 0 HD2 TYR A 12 1.667 11.848 -2.983 1.00 4.51 H new ATOM 0 HE1 TYR A 12 2.172 14.415 1.184 1.00 21.11 H new ATOM 0 HE2 TYR A 12 0.485 13.982 -2.710 1.00 20.33 H new ATOM 0 HH TYR A 12 0.073 15.712 -1.399 1.00 64.34 H new ATOM 142 N GLY A 13 3.623 11.288 -4.332 1.00 12.13 N ATOM 143 CA GLY A 13 3.194 11.041 -5.697 1.00 53.20 C ATOM 144 C GLY A 13 2.235 9.872 -5.801 1.00 31.21 C ATOM 145 O GLY A 13 2.448 8.954 -6.594 1.00 73.11 O ATOM 0 H GLY A 13 3.516 12.252 -4.017 1.00 12.13 H new ATOM 0 HA2 GLY A 13 2.714 11.937 -6.091 1.00 53.20 H new ATOM 0 HA3 GLY A 13 4.067 10.847 -6.320 1.00 53.20 H new ATOM 149 N CYS A 14 1.177 9.903 -4.998 1.00 53.11 N ATOM 150 CA CYS A 14 0.182 8.837 -5.002 1.00 43.41 C ATOM 151 C CYS A 14 -0.469 8.705 -6.375 1.00 34.45 C ATOM 152 O CYS A 14 -1.075 9.650 -6.880 1.00 72.32 O ATOM 153 CB CYS A 14 -0.887 9.104 -3.941 1.00 54.11 C ATOM 154 SG CYS A 14 -1.879 7.642 -3.499 1.00 10.54 S ATOM 0 H CYS A 14 0.986 10.655 -4.336 1.00 53.11 H new ATOM 0 HA CYS A 14 0.689 7.901 -4.769 1.00 43.41 H new ATOM 0 HB2 CYS A 14 -0.404 9.487 -3.042 1.00 54.11 H new ATOM 0 HB3 CYS A 14 -1.554 9.887 -4.302 1.00 54.11 H new ATOM 159 N GLY A 15 -0.340 7.526 -6.974 1.00 12.15 N ATOM 160 CA GLY A 15 -0.922 7.291 -8.283 1.00 44.01 C ATOM 161 C GLY A 15 -2.188 6.460 -8.215 1.00 44.13 C ATOM 162 O GLY A 15 -2.442 5.782 -7.219 1.00 32.54 O ATOM 0 H GLY A 15 0.157 6.729 -6.577 1.00 12.15 H new ATOM 0 HA2 GLY A 15 -1.144 8.248 -8.755 1.00 44.01 H new ATOM 0 HA3 GLY A 15 -0.193 6.785 -8.916 1.00 44.01 H new ATOM 166 N THR A 16 -2.986 6.512 -9.277 1.00 64.31 N ATOM 167 CA THR A 16 -4.234 5.760 -9.333 1.00 34.22 C ATOM 168 C THR A 16 -3.971 4.259 -9.342 1.00 22.24 C ATOM 169 O THR A 16 -4.667 3.493 -8.677 1.00 71.55 O ATOM 170 CB THR A 16 -5.059 6.133 -10.578 1.00 10.45 C ATOM 171 OG1 THR A 16 -5.136 7.557 -10.707 1.00 45.22 O ATOM 172 CG2 THR A 16 -6.463 5.552 -10.492 1.00 64.54 C ATOM 0 H THR A 16 -2.790 7.067 -10.110 1.00 64.31 H new ATOM 0 HA THR A 16 -4.801 6.021 -8.439 1.00 34.22 H new ATOM 0 HB THR A 16 -4.562 5.715 -11.453 1.00 10.45 H new ATOM 0 HG1 THR A 16 -5.661 7.786 -11.502 1.00 45.22 H new ATOM 0 HG21 THR A 16 -7.027 5.829 -11.383 1.00 64.54 H new ATOM 0 HG22 THR A 16 -6.404 4.466 -10.423 1.00 64.54 H new ATOM 0 HG23 THR A 16 -6.966 5.944 -9.608 1.00 64.54 H new ATOM 180 N SER A 17 -2.961 3.844 -10.101 1.00 34.15 N ATOM 181 CA SER A 17 -2.608 2.433 -10.199 1.00 12.03 C ATOM 182 C SER A 17 -2.276 1.860 -8.825 1.00 31.13 C ATOM 183 O SER A 17 -2.589 0.706 -8.529 1.00 33.03 O ATOM 184 CB SER A 17 -1.419 2.247 -11.144 1.00 33.33 C ATOM 185 OG SER A 17 -1.028 0.887 -11.210 1.00 13.43 O ATOM 0 H SER A 17 -2.373 4.465 -10.657 1.00 34.15 H new ATOM 0 HA SER A 17 -3.468 1.895 -10.599 1.00 12.03 H new ATOM 0 HB2 SER A 17 -1.683 2.601 -12.140 1.00 33.33 H new ATOM 0 HB3 SER A 17 -0.580 2.854 -10.802 1.00 33.33 H new ATOM 0 HG SER A 17 -0.268 0.795 -11.821 1.00 13.43 H new