USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 69 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 6 CYS SG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0.0278 USER MOD Single : A 8 ASN : amide:sc= -2.01! C(o=-2!,f=-4.3!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.117 K(o=-0.12,f=-0.95) USER MOD Single : A 15 ASN : amide:sc= 0.974 K(o=0.97,f=-0.95) USER MOD ----------------------------------------------------------------- ATOM 73 N CYS A 5 3.718 -2.584 0.038 1.00 0.67 N ATOM 74 CA CYS A 5 2.404 -1.960 0.080 1.00 0.59 C ATOM 75 C CYS A 5 1.504 -2.588 1.140 1.00 0.48 C ATOM 76 O CYS A 5 0.621 -1.924 1.676 1.00 0.51 O ATOM 77 CB CYS A 5 1.744 -2.046 -1.295 1.00 0.74 C ATOM 78 SG CYS A 5 0.421 -0.823 -1.552 1.00 1.22 S ATOM 0 HA CYS A 5 2.543 -0.914 0.353 1.00 0.59 H new ATOM 0 HB2 CYS A 5 2.506 -1.910 -2.063 1.00 0.74 H new ATOM 0 HB3 CYS A 5 1.332 -3.046 -1.428 1.00 0.74 H new ATOM 83 N CYS A 6 1.745 -3.851 1.465 1.00 0.47 N ATOM 84 CA CYS A 6 0.936 -4.539 2.462 1.00 0.51 C ATOM 85 C CYS A 6 1.220 -3.972 3.846 1.00 0.37 C ATOM 86 O CYS A 6 0.321 -3.852 4.683 1.00 0.47 O ATOM 87 CB CYS A 6 1.210 -6.045 2.443 1.00 0.67 C ATOM 88 SG CYS A 6 0.197 -6.997 3.623 1.00 0.93 S ATOM 0 H CYS A 6 2.489 -4.417 1.056 1.00 0.47 H new ATOM 0 HA CYS A 6 -0.115 -4.380 2.220 1.00 0.51 H new ATOM 0 HB2 CYS A 6 1.030 -6.424 1.437 1.00 0.67 H new ATOM 0 HB3 CYS A 6 2.264 -6.215 2.664 1.00 0.67 H new ATOM 0 HG CYS A 6 0.497 -8.259 3.533 1.00 0.93 H new ATOM 93 N SER A 7 2.474 -3.609 4.074 1.00 0.26 N ATOM 94 CA SER A 7 2.891 -3.023 5.326 1.00 0.30 C ATOM 95 C SER A 7 2.613 -1.532 5.335 1.00 0.25 C ATOM 96 O SER A 7 2.278 -0.953 6.368 1.00 0.36 O ATOM 97 CB SER A 7 4.387 -3.220 5.493 1.00 0.42 C ATOM 98 OG SER A 7 4.822 -4.397 4.829 1.00 1.13 O ATOM 0 H SER A 7 3.226 -3.715 3.393 1.00 0.26 H new ATOM 0 HA SER A 7 2.339 -3.504 6.134 1.00 0.30 H new ATOM 0 HB2 SER A 7 4.918 -2.356 5.094 1.00 0.42 H new ATOM 0 HB3 SER A 7 4.633 -3.284 6.553 1.00 0.42 H new ATOM 0 HG SER A 7 5.789 -4.502 4.949 1.00 1.13 H new ATOM 104 N ASN A 8 2.735 -0.922 4.165 1.00 0.17 N ATOM 105 CA ASN A 8 2.822 0.518 4.071 1.00 0.19 C ATOM 106 C ASN A 8 1.437 1.151 4.036 1.00 0.15 C ATOM 107 O ASN A 8 0.715 1.031 3.043 1.00 0.13 O ATOM 108 CB ASN A 8 3.628 0.913 2.829 1.00 0.28 C ATOM 109 CG ASN A 8 3.754 2.416 2.656 1.00 0.90 C ATOM 110 OD1 ASN A 8 3.618 3.183 3.608 1.00 1.79 O ATOM 111 ND2 ASN A 8 4.049 2.845 1.442 1.00 1.48 N ATOM 0 H ASN A 8 2.776 -1.408 3.269 1.00 0.17 H new ATOM 0 HA ASN A 8 3.334 0.891 4.958 1.00 0.19 H new ATOM 0 HB2 ASN A 8 4.624 0.476 2.895 1.00 0.28 H new ATOM 0 HB3 ASN A 8 3.152 0.490 1.944 1.00 0.28 H new ATOM 0 HD21 ASN A 8 4.172 3.843 1.270 1.00 1.48 H new ATOM 0 HD22 ASN A 8 4.154 2.178 0.677 1.00 1.48 H new ATOM 118 N PRO A 9 1.062 1.857 5.117 1.00 0.21 N ATOM 119 CA PRO A 9 -0.253 2.487 5.257 1.00 0.25 C ATOM 120 C PRO A 9 -0.513 3.502 4.164 1.00 0.22 C ATOM 121 O PRO A 9 -1.591 3.558 3.580 1.00 0.26 O ATOM 122 CB PRO A 9 -0.146 3.193 6.608 1.00 0.36 C ATOM 123 CG PRO A 9 1.296 3.383 6.825 1.00 0.76 C ATOM 124 CD PRO A 9 1.902 2.132 6.295 1.00 0.32 C ATOM 0 HA PRO A 9 -1.069 1.767 5.189 1.00 0.25 H new ATOM 0 HB2 PRO A 9 -0.673 4.147 6.597 1.00 0.36 H new ATOM 0 HB3 PRO A 9 -0.589 2.593 7.403 1.00 0.36 H new ATOM 0 HG2 PRO A 9 1.667 4.262 6.298 1.00 0.76 H new ATOM 0 HG3 PRO A 9 1.527 3.523 7.881 1.00 0.76 H new ATOM 0 HD2 PRO A 9 2.949 2.269 6.026 1.00 0.32 H new ATOM 0 HD3 PRO A 9 1.863 1.321 7.022 1.00 0.32 H new ATOM 132 N ALA A 10 0.499 4.295 3.905 1.00 0.23 N ATOM 133 CA ALA A 10 0.446 5.319 2.870 1.00 0.28 C ATOM 134 C ALA A 10 0.252 4.722 1.473 1.00 0.20 C ATOM 135 O ALA A 10 -0.166 5.422 0.552 1.00 0.22 O ATOM 136 CB ALA A 10 1.709 6.166 2.909 1.00 0.41 C ATOM 0 H ALA A 10 1.388 4.254 4.403 1.00 0.23 H new ATOM 0 HA ALA A 10 -0.421 5.947 3.076 1.00 0.28 H new ATOM 0 HB1 ALA A 10 1.660 6.929 2.132 1.00 0.41 H new ATOM 0 HB2 ALA A 10 1.795 6.646 3.884 1.00 0.41 H new ATOM 0 HB3 ALA A 10 2.578 5.531 2.740 1.00 0.41 H new ATOM 142 N CYS A 11 0.534 3.431 1.311 1.00 0.16 N ATOM 143 CA CYS A 11 0.432 2.812 0.007 1.00 0.19 C ATOM 144 C CYS A 11 -0.957 2.285 -0.061 1.00 0.16 C ATOM 145 O CYS A 11 -1.728 2.521 -0.995 1.00 0.21 O ATOM 146 CB CYS A 11 1.440 1.675 -0.151 1.00 0.27 C ATOM 147 SG CYS A 11 1.435 0.916 -1.808 1.00 0.58 S ATOM 0 H CYS A 11 0.831 2.806 2.061 1.00 0.16 H new ATOM 0 HA CYS A 11 0.648 3.523 -0.790 1.00 0.19 H new ATOM 0 HB2 CYS A 11 2.439 2.055 0.062 1.00 0.27 H new ATOM 0 HB3 CYS A 11 1.227 0.906 0.592 1.00 0.27 H new ATOM 152 N ARG A 12 -1.248 1.591 1.019 1.00 0.16 N ATOM 153 CA ARG A 12 -2.535 1.071 1.318 1.00 0.20 C ATOM 154 C ARG A 12 -3.642 2.115 1.185 1.00 0.16 C ATOM 155 O ARG A 12 -4.788 1.778 0.903 1.00 0.16 O ATOM 156 CB ARG A 12 -2.469 0.525 2.722 1.00 0.26 C ATOM 157 CG ARG A 12 -2.113 -0.943 2.771 1.00 0.41 C ATOM 158 CD ARG A 12 -1.403 -1.293 4.060 1.00 0.64 C ATOM 159 NE ARG A 12 -2.238 -1.049 5.238 1.00 1.53 N ATOM 160 CZ ARG A 12 -1.928 -1.445 6.473 1.00 2.10 C ATOM 161 NH1 ARG A 12 -0.808 -2.122 6.698 1.00 2.03 N ATOM 162 NH2 ARG A 12 -2.757 -1.182 7.479 1.00 3.00 N ATOM 0 H ARG A 12 -0.553 1.373 1.733 1.00 0.16 H new ATOM 0 HA ARG A 12 -2.790 0.292 0.600 1.00 0.20 H new ATOM 0 HB2 ARG A 12 -1.731 1.091 3.291 1.00 0.26 H new ATOM 0 HB3 ARG A 12 -3.432 0.676 3.210 1.00 0.26 H new ATOM 0 HG2 ARG A 12 -3.019 -1.542 2.678 1.00 0.41 H new ATOM 0 HG3 ARG A 12 -1.476 -1.194 1.923 1.00 0.41 H new ATOM 0 HD2 ARG A 12 -1.109 -2.342 4.037 1.00 0.64 H new ATOM 0 HD3 ARG A 12 -0.487 -0.707 4.139 1.00 0.64 H new ATOM 0 HE ARG A 12 -3.114 -0.543 5.105 1.00 1.53 H new ATOM 0 HH11 ARG A 12 -0.180 -2.341 5.924 1.00 2.03 H new ATOM 0 HH12 ARG A 12 -0.575 -2.423 7.644 1.00 2.03 H new ATOM 0 HH21 ARG A 12 -3.627 -0.679 7.305 1.00 3.00 H new ATOM 0 HH22 ARG A 12 -2.523 -1.484 8.425 1.00 3.00 H new ATOM 176 N TYR A 13 -3.282 3.379 1.385 1.00 0.18 N ATOM 177 CA TYR A 13 -4.199 4.496 1.243 1.00 0.22 C ATOM 178 C TYR A 13 -4.942 4.449 -0.093 1.00 0.23 C ATOM 179 O TYR A 13 -6.128 4.776 -0.166 1.00 0.31 O ATOM 180 CB TYR A 13 -3.413 5.795 1.362 1.00 0.29 C ATOM 181 CG TYR A 13 -4.262 7.021 1.434 1.00 0.46 C ATOM 182 CD1 TYR A 13 -4.999 7.284 2.565 1.00 0.69 C ATOM 183 CD2 TYR A 13 -4.330 7.904 0.378 1.00 0.56 C ATOM 184 CE1 TYR A 13 -5.790 8.401 2.650 1.00 0.89 C ATOM 185 CE2 TYR A 13 -5.120 9.032 0.448 1.00 0.75 C ATOM 186 CZ TYR A 13 -5.818 9.301 1.544 1.00 0.89 C ATOM 187 OH TYR A 13 -6.641 10.400 1.672 1.00 1.11 O ATOM 0 H TYR A 13 -2.337 3.655 1.652 1.00 0.18 H new ATOM 0 HA TYR A 13 -4.948 4.436 2.033 1.00 0.22 H new ATOM 0 HB2 TYR A 13 -2.787 5.747 2.253 1.00 0.29 H new ATOM 0 HB3 TYR A 13 -2.743 5.881 0.506 1.00 0.29 H new ATOM 0 HD1 TYR A 13 -4.954 6.600 3.400 1.00 0.69 H new ATOM 0 HD2 TYR A 13 -3.757 7.710 -0.516 1.00 0.56 H new ATOM 0 HE1 TYR A 13 -6.379 8.595 3.535 1.00 0.89 H new ATOM 0 HE2 TYR A 13 -5.171 9.703 -0.397 1.00 0.75 H new ATOM 0 HH TYR A 13 -6.583 10.948 0.862 1.00 1.11 H new ATOM 197 N ASN A 14 -4.252 4.024 -1.144 1.00 0.24 N ATOM 198 CA ASN A 14 -4.850 3.976 -2.472 1.00 0.34 C ATOM 199 C ASN A 14 -4.976 2.523 -2.895 1.00 0.32 C ATOM 200 O ASN A 14 -5.450 2.198 -3.986 1.00 0.46 O ATOM 201 CB ASN A 14 -3.993 4.761 -3.472 1.00 0.48 C ATOM 202 CG ASN A 14 -4.653 4.910 -4.832 1.00 1.36 C ATOM 203 OD1 ASN A 14 -5.877 4.951 -4.941 1.00 2.20 O ATOM 204 ND2 ASN A 14 -3.846 5.000 -5.875 1.00 2.15 N ATOM 0 H ASN A 14 -3.283 3.709 -1.103 1.00 0.24 H new ATOM 0 HA ASN A 14 -5.838 4.435 -2.450 1.00 0.34 H new ATOM 0 HB2 ASN A 14 -3.785 5.751 -3.065 1.00 0.48 H new ATOM 0 HB3 ASN A 14 -3.034 4.258 -3.593 1.00 0.48 H new ATOM 0 HD21 ASN A 14 -4.234 5.108 -6.812 1.00 2.15 H new ATOM 0 HD22 ASN A 14 -2.835 4.962 -5.743 1.00 2.15 H new ATOM 211 N ASN A 15 -4.571 1.655 -1.986 1.00 0.21 N ATOM 212 CA ASN A 15 -4.368 0.251 -2.291 1.00 0.29 C ATOM 213 C ASN A 15 -4.839 -0.648 -1.153 1.00 0.28 C ATOM 214 O ASN A 15 -4.047 -1.359 -0.538 1.00 0.47 O ATOM 215 CB ASN A 15 -2.888 0.041 -2.508 1.00 0.39 C ATOM 216 CG ASN A 15 -2.398 0.513 -3.864 1.00 1.32 C ATOM 217 OD1 ASN A 15 -3.145 0.532 -4.842 1.00 1.80 O ATOM 218 ND2 ASN A 15 -1.134 0.894 -3.930 1.00 1.75 N ATOM 0 H ASN A 15 -4.374 1.903 -1.017 1.00 0.21 H new ATOM 0 HA ASN A 15 -4.947 -0.010 -3.177 1.00 0.29 H new ATOM 0 HB2 ASN A 15 -2.337 0.568 -1.729 1.00 0.39 H new ATOM 0 HB3 ASN A 15 -2.660 -1.019 -2.398 1.00 0.39 H new ATOM 0 HD21 ASN A 15 -0.745 1.219 -4.815 1.00 1.75 H new ATOM 0 HD22 ASN A 15 -0.548 0.863 -3.096 1.00 1.75 H new