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= -0.14 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.621 K(o=-0.62,f=-7!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc= 0.147 K(o=0.15,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 73 N CYS A 5 3.999 -3.139 0.424 1.00 0.67 N ATOM 74 CA CYS A 5 2.868 -2.238 0.274 1.00 0.59 C ATOM 75 C CYS A 5 1.779 -2.448 1.333 1.00 0.48 C ATOM 76 O CYS A 5 1.169 -1.484 1.774 1.00 0.51 O ATOM 77 CB CYS A 5 2.288 -2.427 -1.123 1.00 0.74 C ATOM 78 SG CYS A 5 2.200 -0.899 -2.112 1.00 1.22 S ATOM 0 HA CYS A 5 3.230 -1.220 0.416 1.00 0.59 H new ATOM 0 HB2 CYS A 5 2.893 -3.158 -1.659 1.00 0.74 H new ATOM 0 HB3 CYS A 5 1.286 -2.846 -1.034 1.00 0.74 H new ATOM 83 N CYS A 6 1.560 -3.692 1.752 1.00 0.47 N ATOM 84 CA CYS A 6 0.524 -4.019 2.741 1.00 0.51 C ATOM 85 C CYS A 6 0.952 -3.562 4.132 1.00 0.37 C ATOM 86 O CYS A 6 0.118 -3.270 4.992 1.00 0.47 O ATOM 87 CB CYS A 6 0.263 -5.529 2.730 1.00 0.67 C ATOM 88 SG CYS A 6 -1.091 -6.088 3.816 1.00 0.93 S ATOM 0 H CYS A 6 2.089 -4.499 1.422 1.00 0.47 H new ATOM 0 HA CYS A 6 -0.396 -3.496 2.480 1.00 0.51 H new ATOM 0 HB2 CYS A 6 0.039 -5.836 1.708 1.00 0.67 H new ATOM 0 HB3 CYS A 6 1.179 -6.042 3.023 1.00 0.67 H new ATOM 0 HG CYS A 6 -1.219 -7.378 3.721 1.00 0.93 H new ATOM 93 N SER A 7 2.252 -3.490 4.341 1.00 0.26 N ATOM 94 CA SER A 7 2.799 -2.919 5.557 1.00 0.30 C ATOM 95 C SER A 7 2.644 -1.415 5.512 1.00 0.25 C ATOM 96 O SER A 7 2.419 -0.757 6.530 1.00 0.36 O ATOM 97 CB SER A 7 4.286 -3.224 5.657 1.00 0.42 C ATOM 98 OG SER A 7 4.754 -3.130 6.992 1.00 1.13 O ATOM 0 H SER A 7 2.954 -3.822 3.680 1.00 0.26 H new ATOM 0 HA SER A 7 2.270 -3.344 6.410 1.00 0.30 H new ATOM 0 HB2 SER A 7 4.478 -4.226 5.274 1.00 0.42 H new ATOM 0 HB3 SER A 7 4.843 -2.530 5.027 1.00 0.42 H new ATOM 0 HG SER A 7 5.712 -3.334 7.018 1.00 1.13 H new ATOM 104 N ASN A 8 2.750 -0.885 4.307 1.00 0.17 N ATOM 105 CA ASN A 8 2.936 0.533 4.115 1.00 0.19 C ATOM 106 C ASN A 8 1.603 1.277 4.093 1.00 0.15 C ATOM 107 O ASN A 8 0.785 1.078 3.193 1.00 0.13 O ATOM 108 CB ASN A 8 3.691 0.776 2.815 1.00 0.28 C ATOM 109 CG ASN A 8 4.045 2.234 2.609 1.00 0.90 C ATOM 110 OD1 ASN A 8 3.310 2.976 1.962 1.00 1.79 O ATOM 111 ND2 ASN A 8 5.169 2.656 3.163 1.00 1.48 N ATOM 0 H ASN A 8 2.709 -1.425 3.443 1.00 0.17 H new ATOM 0 HA ASN A 8 3.515 0.917 4.955 1.00 0.19 H new ATOM 0 HB2 ASN A 8 4.604 0.181 2.813 1.00 0.28 H new ATOM 0 HB3 ASN A 8 3.084 0.432 1.977 1.00 0.28 H new ATOM 0 HD21 ASN A 8 5.454 3.630 3.061 1.00 1.48 H new ATOM 0 HD22 ASN A 8 5.751 2.007 3.693 1.00 1.48 H new ATOM 118 N PRO A 9 1.385 2.167 5.075 1.00 0.21 N ATOM 119 CA PRO A 9 0.144 2.937 5.220 1.00 0.25 C ATOM 120 C PRO A 9 -0.142 3.809 4.012 1.00 0.22 C ATOM 121 O PRO A 9 -1.271 3.896 3.532 1.00 0.26 O ATOM 122 CB PRO A 9 0.434 3.813 6.437 1.00 0.36 C ATOM 123 CG PRO A 9 1.900 3.887 6.513 1.00 0.76 C ATOM 124 CD PRO A 9 2.344 2.520 6.132 1.00 0.32 C ATOM 0 HA PRO A 9 -0.730 2.293 5.321 1.00 0.25 H new ATOM 0 HB2 PRO A 9 -0.006 4.804 6.324 1.00 0.36 H new ATOM 0 HB3 PRO A 9 0.013 3.380 7.344 1.00 0.36 H new ATOM 0 HG2 PRO A 9 2.298 4.641 5.834 1.00 0.76 H new ATOM 0 HG3 PRO A 9 2.236 4.152 7.516 1.00 0.76 H new ATOM 0 HD2 PRO A 9 3.372 2.512 5.769 1.00 0.32 H new ATOM 0 HD3 PRO A 9 2.297 1.827 6.972 1.00 0.32 H new ATOM 132 N ALA A 10 0.898 4.457 3.544 1.00 0.23 N ATOM 133 CA ALA A 10 0.814 5.330 2.378 1.00 0.28 C ATOM 134 C ALA A 10 0.368 4.579 1.119 1.00 0.20 C ATOM 135 O ALA A 10 -0.190 5.180 0.198 1.00 0.22 O ATOM 136 CB ALA A 10 2.152 6.013 2.138 1.00 0.41 C ATOM 0 H ALA A 10 1.830 4.400 3.955 1.00 0.23 H new ATOM 0 HA ALA A 10 0.054 6.082 2.590 1.00 0.28 H new ATOM 0 HB1 ALA A 10 2.078 6.662 1.265 1.00 0.41 H new ATOM 0 HB2 ALA A 10 2.419 6.608 3.011 1.00 0.41 H new ATOM 0 HB3 ALA A 10 2.920 5.259 1.965 1.00 0.41 H new ATOM 142 N CYS A 11 0.588 3.266 1.080 1.00 0.16 N ATOM 143 CA CYS A 11 0.248 2.491 -0.092 1.00 0.19 C ATOM 144 C CYS A 11 -1.148 2.029 0.123 1.00 0.16 C ATOM 145 O CYS A 11 -2.036 2.185 -0.713 1.00 0.21 O ATOM 146 CB CYS A 11 1.181 1.294 -0.274 1.00 0.27 C ATOM 147 SG CYS A 11 0.540 0.040 -1.434 1.00 0.58 S ATOM 0 H CYS A 11 0.997 2.728 1.844 1.00 0.16 H new ATOM 0 HA CYS A 11 0.349 3.093 -0.995 1.00 0.19 H new ATOM 0 HB2 CYS A 11 2.148 1.648 -0.632 1.00 0.27 H new ATOM 0 HB3 CYS A 11 1.352 0.826 0.696 1.00 0.27 H new ATOM 152 N ARG A 12 -1.299 1.479 1.315 1.00 0.16 N ATOM 153 CA ARG A 12 -2.554 1.084 1.871 1.00 0.20 C ATOM 154 C ARG A 12 -3.671 2.061 1.532 1.00 0.16 C ATOM 155 O ARG A 12 -4.732 1.664 1.059 1.00 0.16 O ATOM 156 CB ARG A 12 -2.387 1.020 3.373 1.00 0.26 C ATOM 157 CG ARG A 12 -2.246 -0.372 3.963 1.00 0.41 C ATOM 158 CD ARG A 12 -1.288 -1.239 3.190 1.00 0.64 C ATOM 159 NE ARG A 12 -1.960 -1.879 2.063 1.00 1.53 N ATOM 160 CZ ARG A 12 -2.786 -2.919 2.188 1.00 2.10 C ATOM 161 NH1 ARG A 12 -2.981 -3.489 3.370 1.00 2.03 N ATOM 162 NH2 ARG A 12 -3.427 -3.389 1.132 1.00 3.00 N ATOM 0 H ARG A 12 -0.511 1.294 1.936 1.00 0.16 H new ATOM 0 HA ARG A 12 -2.835 0.118 1.451 1.00 0.20 H new ATOM 0 HB2 ARG A 12 -1.507 1.601 3.647 1.00 0.26 H new ATOM 0 HB3 ARG A 12 -3.246 1.505 3.836 1.00 0.26 H new ATOM 0 HG2 ARG A 12 -1.904 -0.291 4.995 1.00 0.41 H new ATOM 0 HG3 ARG A 12 -3.224 -0.852 3.988 1.00 0.41 H new ATOM 0 HD2 ARG A 12 -0.456 -0.635 2.828 1.00 0.64 H new ATOM 0 HD3 ARG A 12 -0.867 -2.000 3.848 1.00 0.64 H new ATOM 0 HE ARG A 12 -1.788 -1.510 1.128 1.00 1.53 H new ATOM 0 HH11 ARG A 12 -2.497 -3.132 4.194 1.00 2.03 H new ATOM 0 HH12 ARG A 12 -3.615 -4.284 3.455 1.00 2.03 H new ATOM 0 HH21 ARG A 12 -3.291 -2.956 0.218 1.00 3.00 H new ATOM 0 HH22 ARG A 12 -4.058 -4.184 1.231 1.00 3.00 H new ATOM 176 N TYR A 13 -3.395 3.338 1.768 1.00 0.18 N ATOM 177 CA TYR A 13 -4.355 4.413 1.586 1.00 0.22 C ATOM 178 C TYR A 13 -5.025 4.380 0.213 1.00 0.23 C ATOM 179 O TYR A 13 -6.201 4.717 0.088 1.00 0.31 O ATOM 180 CB TYR A 13 -3.641 5.745 1.785 1.00 0.29 C ATOM 181 CG TYR A 13 -4.560 6.919 1.912 1.00 0.46 C ATOM 182 CD1 TYR A 13 -5.324 7.082 3.044 1.00 0.69 C ATOM 183 CD2 TYR A 13 -4.666 7.852 0.903 1.00 0.56 C ATOM 184 CE1 TYR A 13 -6.179 8.146 3.176 1.00 0.89 C ATOM 185 CE2 TYR A 13 -5.520 8.930 1.024 1.00 0.75 C ATOM 186 CZ TYR A 13 -6.238 9.105 2.132 1.00 0.89 C ATOM 187 OH TYR A 13 -7.137 10.141 2.294 1.00 1.11 O ATOM 0 H TYR A 13 -2.484 3.658 2.096 1.00 0.18 H new ATOM 0 HA TYR A 13 -5.147 4.284 2.323 1.00 0.22 H new ATOM 0 HB2 TYR A 13 -3.023 5.683 2.680 1.00 0.29 H new ATOM 0 HB3 TYR A 13 -2.968 5.913 0.944 1.00 0.29 H new ATOM 0 HD1 TYR A 13 -5.249 6.359 3.843 1.00 0.69 H new ATOM 0 HD2 TYR A 13 -4.074 7.738 0.007 1.00 0.56 H new ATOM 0 HE1 TYR A 13 -6.795 8.252 4.057 1.00 0.89 H new ATOM 0 HE2 TYR A 13 -5.607 9.638 0.213 1.00 0.75 H new ATOM 0 HH TYR A 13 -7.091 10.738 1.518 1.00 1.11 H new ATOM 197 N ASN A 14 -4.287 3.968 -0.813 1.00 0.24 N ATOM 198 CA ASN A 14 -4.812 4.014 -2.167 1.00 0.34 C ATOM 199 C ASN A 14 -4.992 2.609 -2.695 1.00 0.32 C ATOM 200 O ASN A 14 -5.443 2.406 -3.822 1.00 0.46 O ATOM 201 CB ASN A 14 -3.872 4.798 -3.090 1.00 0.48 C ATOM 202 CG ASN A 14 -3.697 6.245 -2.664 1.00 1.36 C ATOM 203 OD1 ASN A 14 -4.481 7.115 -3.043 1.00 2.20 O ATOM 204 ND2 ASN A 14 -2.657 6.515 -1.889 1.00 2.15 N ATOM 0 H ASN A 14 -3.338 3.604 -0.732 1.00 0.24 H new ATOM 0 HA ASN A 14 -5.777 4.521 -2.145 1.00 0.34 H new ATOM 0 HB2 ASN A 14 -2.898 4.309 -3.108 1.00 0.48 H new ATOM 0 HB3 ASN A 14 -4.262 4.769 -4.107 1.00 0.48 H new ATOM 0 HD21 ASN A 14 -2.483 7.473 -1.585 1.00 2.15 H new ATOM 0 HD22 ASN A 14 -2.031 5.765 -1.597 1.00 2.15 H new ATOM 211 N ASN A 15 -4.651 1.640 -1.858 1.00 0.21 N ATOM 212 CA ASN A 15 -4.493 0.266 -2.309 1.00 0.29 C ATOM 213 C ASN A 15 -4.909 -0.751 -1.256 1.00 0.28 C ATOM 214 O ASN A 15 -4.079 -1.496 -0.731 1.00 0.47 O ATOM 215 CB ASN A 15 -3.039 0.053 -2.652 1.00 0.39 C ATOM 216 CG ASN A 15 -2.681 0.472 -4.066 1.00 1.32 C ATOM 217 OD1 ASN A 15 -3.516 0.440 -4.971 1.00 1.80 O ATOM 218 ND2 ASN A 15 -1.433 0.855 -4.269 1.00 1.75 N ATOM 0 H ASN A 15 -4.478 1.780 -0.863 1.00 0.21 H new ATOM 0 HA ASN A 15 -5.141 0.115 -3.172 1.00 0.29 H new ATOM 0 HB2 ASN A 15 -2.423 0.613 -1.949 1.00 0.39 H new ATOM 0 HB3 ASN A 15 -2.794 -1.001 -2.521 1.00 0.39 H new ATOM 0 HD21 ASN A 15 -1.132 1.138 -5.201 1.00 1.75 H new ATOM 0 HD22 ASN A 15 -0.771 0.868 -3.493 1.00 1.75 H new