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 Set 1.1: A 14 ASN : amide:sc= 0.0202 X(o=0.86,f=0.72) USER MOD Set 1.2: A 15 ASN : amide:sc= 0.836 K(o=0.86,f=-1.1) USER MOD Single : A 6 CYS SG : rot -25:sc= 0.0027 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.396 K(o=-0.4,f=-6.8!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 73 N CYS A 5 3.522 -2.566 -0.036 1.00 0.67 N ATOM 74 CA CYS A 5 2.189 -1.983 -0.076 1.00 0.59 C ATOM 75 C CYS A 5 1.221 -2.699 0.864 1.00 0.48 C ATOM 76 O CYS A 5 0.152 -2.182 1.173 1.00 0.51 O ATOM 77 CB CYS A 5 1.652 -2.016 -1.507 1.00 0.74 C ATOM 78 SG CYS A 5 0.351 -0.787 -1.837 1.00 1.22 S ATOM 0 HA CYS A 5 2.269 -0.950 0.264 1.00 0.59 H new ATOM 0 HB2 CYS A 5 2.478 -1.850 -2.198 1.00 0.74 H new ATOM 0 HB3 CYS A 5 1.258 -3.011 -1.714 1.00 0.74 H new ATOM 83 N CYS A 6 1.600 -3.876 1.330 1.00 0.47 N ATOM 84 CA CYS A 6 0.754 -4.632 2.238 1.00 0.51 C ATOM 85 C CYS A 6 0.934 -4.128 3.666 1.00 0.37 C ATOM 86 O CYS A 6 0.022 -4.213 4.487 1.00 0.47 O ATOM 87 CB CYS A 6 1.068 -6.128 2.149 1.00 0.67 C ATOM 88 SG CYS A 6 -0.037 -7.184 3.143 1.00 0.93 S ATOM 0 H CYS A 6 2.484 -4.328 1.096 1.00 0.47 H new ATOM 0 HA CYS A 6 -0.286 -4.487 1.947 1.00 0.51 H new ATOM 0 HB2 CYS A 6 1.008 -6.439 1.106 1.00 0.67 H new ATOM 0 HB3 CYS A 6 2.096 -6.292 2.472 1.00 0.67 H new ATOM 0 HG CYS A 6 -0.537 -6.489 4.121 1.00 0.93 H new ATOM 93 N SER A 7 2.108 -3.584 3.950 1.00 0.26 N ATOM 94 CA SER A 7 2.403 -3.059 5.274 1.00 0.30 C ATOM 95 C SER A 7 2.256 -1.546 5.300 1.00 0.25 C ATOM 96 O SER A 7 1.819 -0.969 6.296 1.00 0.36 O ATOM 97 CB SER A 7 3.831 -3.403 5.675 1.00 0.42 C ATOM 98 OG SER A 7 3.915 -3.733 7.052 1.00 1.13 O ATOM 0 H SER A 7 2.872 -3.495 3.280 1.00 0.26 H new ATOM 0 HA SER A 7 1.697 -3.511 5.971 1.00 0.30 H new ATOM 0 HB2 SER A 7 4.187 -4.241 5.076 1.00 0.42 H new ATOM 0 HB3 SER A 7 4.485 -2.557 5.461 1.00 0.42 H new ATOM 0 HG SER A 7 4.843 -3.951 7.280 1.00 1.13 H new ATOM 104 N ASN A 8 2.600 -0.911 4.188 1.00 0.17 N ATOM 105 CA ASN A 8 2.781 0.527 4.158 1.00 0.19 C ATOM 106 C ASN A 8 1.440 1.252 4.087 1.00 0.15 C ATOM 107 O ASN A 8 0.744 1.181 3.073 1.00 0.13 O ATOM 108 CB ASN A 8 3.644 0.918 2.960 1.00 0.28 C ATOM 109 CG ASN A 8 3.923 2.408 2.898 1.00 0.90 C ATOM 110 OD1 ASN A 8 3.166 3.167 2.301 1.00 1.79 O ATOM 111 ND2 ASN A 8 5.015 2.834 3.512 1.00 1.48 N ATOM 0 H ASN A 8 2.759 -1.375 3.293 1.00 0.17 H new ATOM 0 HA ASN A 8 3.280 0.824 5.080 1.00 0.19 H new ATOM 0 HB2 ASN A 8 4.589 0.378 3.007 1.00 0.28 H new ATOM 0 HB3 ASN A 8 3.145 0.608 2.042 1.00 0.28 H new ATOM 0 HD21 ASN A 8 5.253 3.826 3.500 1.00 1.48 H new ATOM 0 HD22 ASN A 8 5.619 2.171 3.998 1.00 1.48 H new ATOM 118 N PRO A 9 1.074 1.973 5.161 1.00 0.21 N ATOM 119 CA PRO A 9 -0.214 2.666 5.276 1.00 0.25 C ATOM 120 C PRO A 9 -0.447 3.670 4.156 1.00 0.22 C ATOM 121 O PRO A 9 -1.574 3.872 3.714 1.00 0.26 O ATOM 122 CB PRO A 9 -0.082 3.398 6.613 1.00 0.36 C ATOM 123 CG PRO A 9 0.876 2.595 7.379 1.00 0.76 C ATOM 124 CD PRO A 9 1.889 2.178 6.370 1.00 0.32 C ATOM 0 HA PRO A 9 -1.055 1.976 5.214 1.00 0.25 H new ATOM 0 HB2 PRO A 9 0.277 4.418 6.473 1.00 0.36 H new ATOM 0 HB3 PRO A 9 -1.042 3.465 7.125 1.00 0.36 H new ATOM 0 HG2 PRO A 9 1.329 3.175 8.183 1.00 0.76 H new ATOM 0 HG3 PRO A 9 0.394 1.733 7.840 1.00 0.76 H new ATOM 0 HD2 PRO A 9 2.651 2.943 6.220 1.00 0.32 H new ATOM 0 HD3 PRO A 9 2.407 1.267 6.669 1.00 0.32 H new ATOM 132 N ALA A 10 0.628 4.285 3.692 1.00 0.23 N ATOM 133 CA ALA A 10 0.535 5.306 2.661 1.00 0.28 C ATOM 134 C ALA A 10 0.257 4.700 1.289 1.00 0.20 C ATOM 135 O ALA A 10 -0.241 5.382 0.395 1.00 0.22 O ATOM 136 CB ALA A 10 1.807 6.132 2.623 1.00 0.41 C ATOM 0 H ALA A 10 1.577 4.095 4.013 1.00 0.23 H new ATOM 0 HA ALA A 10 -0.305 5.953 2.912 1.00 0.28 H new ATOM 0 HB1 ALA A 10 1.724 6.893 1.847 1.00 0.41 H new ATOM 0 HB2 ALA A 10 1.957 6.614 3.589 1.00 0.41 H new ATOM 0 HB3 ALA A 10 2.656 5.483 2.406 1.00 0.41 H new ATOM 142 N CYS A 11 0.561 3.419 1.124 1.00 0.16 N ATOM 143 CA CYS A 11 0.390 2.781 -0.161 1.00 0.19 C ATOM 144 C CYS A 11 -0.990 2.229 -0.122 1.00 0.16 C ATOM 145 O CYS A 11 -1.816 2.413 -1.016 1.00 0.21 O ATOM 146 CB CYS A 11 1.413 1.663 -0.375 1.00 0.27 C ATOM 147 SG CYS A 11 1.385 0.945 -2.053 1.00 0.58 S ATOM 0 H CYS A 11 0.923 2.812 1.860 1.00 0.16 H new ATOM 0 HA CYS A 11 0.540 3.481 -0.983 1.00 0.19 H new ATOM 0 HB2 CYS A 11 2.411 2.054 -0.174 1.00 0.27 H new ATOM 0 HB3 CYS A 11 1.229 0.871 0.351 1.00 0.27 H new ATOM 152 N ARG A 12 -1.212 1.588 1.008 1.00 0.16 N ATOM 153 CA ARG A 12 -2.473 1.066 1.399 1.00 0.20 C ATOM 154 C ARG A 12 -3.593 2.091 1.291 1.00 0.16 C ATOM 155 O ARG A 12 -4.735 1.738 1.016 1.00 0.16 O ATOM 156 CB ARG A 12 -2.326 0.579 2.820 1.00 0.26 C ATOM 157 CG ARG A 12 -1.985 -0.892 2.906 1.00 0.41 C ATOM 158 CD ARG A 12 -1.134 -1.196 4.121 1.00 0.64 C ATOM 159 NE ARG A 12 -1.787 -0.814 5.372 1.00 1.53 N ATOM 160 CZ ARG A 12 -1.741 -1.538 6.490 1.00 2.10 C ATOM 161 NH1 ARG A 12 -1.111 -2.707 6.511 1.00 2.03 N ATOM 162 NH2 ARG A 12 -2.342 -1.098 7.587 1.00 3.00 N ATOM 0 H ARG A 12 -0.478 1.418 1.696 1.00 0.16 H new ATOM 0 HA ARG A 12 -2.755 0.255 0.727 1.00 0.20 H new ATOM 0 HB2 ARG A 12 -1.547 1.157 3.318 1.00 0.26 H new ATOM 0 HB3 ARG A 12 -3.255 0.764 3.360 1.00 0.26 H new ATOM 0 HG2 ARG A 12 -2.904 -1.477 2.949 1.00 0.41 H new ATOM 0 HG3 ARG A 12 -1.454 -1.197 2.004 1.00 0.41 H new ATOM 0 HD2 ARG A 12 -0.907 -2.262 4.144 1.00 0.64 H new ATOM 0 HD3 ARG A 12 -0.183 -0.670 4.036 1.00 0.64 H new ATOM 0 HE ARG A 12 -2.310 0.061 5.390 1.00 1.53 H new ATOM 0 HH11 ARG A 12 -0.657 -3.057 5.667 1.00 2.03 H new ATOM 0 HH12 ARG A 12 -1.081 -3.255 7.371 1.00 2.03 H new ATOM 0 HH21 ARG A 12 -2.838 -0.207 7.574 1.00 3.00 H new ATOM 0 HH22 ARG A 12 -2.308 -1.651 8.444 1.00 3.00 H new ATOM 176 N TYR A 13 -3.251 3.358 1.497 1.00 0.18 N ATOM 177 CA TYR A 13 -4.199 4.450 1.400 1.00 0.22 C ATOM 178 C TYR A 13 -4.939 4.448 0.063 1.00 0.23 C ATOM 179 O TYR A 13 -6.107 4.832 -0.008 1.00 0.31 O ATOM 180 CB TYR A 13 -3.461 5.769 1.591 1.00 0.29 C ATOM 181 CG TYR A 13 -4.363 6.956 1.619 1.00 0.46 C ATOM 182 CD1 TYR A 13 -5.211 7.179 2.681 1.00 0.69 C ATOM 183 CD2 TYR A 13 -4.361 7.849 0.574 1.00 0.56 C ATOM 184 CE1 TYR A 13 -6.046 8.276 2.699 1.00 0.89 C ATOM 185 CE2 TYR A 13 -5.185 8.946 0.578 1.00 0.75 C ATOM 186 CZ TYR A 13 -6.030 9.159 1.643 1.00 0.89 C ATOM 187 OH TYR A 13 -6.861 10.256 1.652 1.00 1.11 O ATOM 0 H TYR A 13 -2.304 3.652 1.736 1.00 0.18 H new ATOM 0 HA TYR A 13 -4.948 4.323 2.182 1.00 0.22 H new ATOM 0 HB2 TYR A 13 -2.897 5.729 2.523 1.00 0.29 H new ATOM 0 HB3 TYR A 13 -2.737 5.891 0.785 1.00 0.29 H new ATOM 0 HD1 TYR A 13 -5.222 6.486 3.510 1.00 0.69 H new ATOM 0 HD2 TYR A 13 -3.700 7.684 -0.264 1.00 0.56 H new ATOM 0 HE1 TYR A 13 -6.708 8.441 3.536 1.00 0.89 H new ATOM 0 HE2 TYR A 13 -5.171 9.639 -0.250 1.00 0.75 H new ATOM 0 HH TYR A 13 -6.724 10.777 0.833 1.00 1.11 H new ATOM 197 N ASN A 14 -4.272 3.997 -0.993 1.00 0.24 N ATOM 198 CA ASN A 14 -4.869 3.994 -2.322 1.00 0.34 C ATOM 199 C ASN A 14 -5.106 2.557 -2.738 1.00 0.32 C ATOM 200 O ASN A 14 -5.809 2.261 -3.702 1.00 0.46 O ATOM 201 CB ASN A 14 -3.931 4.691 -3.319 1.00 0.48 C ATOM 202 CG ASN A 14 -4.491 4.768 -4.731 1.00 1.36 C ATOM 203 OD1 ASN A 14 -5.182 5.724 -5.087 1.00 2.20 O ATOM 204 ND2 ASN A 14 -4.186 3.774 -5.551 1.00 2.15 N ATOM 0 H ASN A 14 -3.321 3.630 -0.955 1.00 0.24 H new ATOM 0 HA ASN A 14 -5.816 4.534 -2.309 1.00 0.34 H new ATOM 0 HB2 ASN A 14 -3.723 5.700 -2.964 1.00 0.48 H new ATOM 0 HB3 ASN A 14 -2.980 4.159 -3.343 1.00 0.48 H new ATOM 0 HD21 ASN A 14 -4.526 3.784 -6.513 1.00 2.15 H new ATOM 0 HD22 ASN A 14 -3.611 2.999 -5.221 1.00 2.15 H new ATOM 211 N ASN A 15 -4.548 1.670 -1.940 1.00 0.21 N ATOM 212 CA ASN A 15 -4.375 0.284 -2.317 1.00 0.29 C ATOM 213 C ASN A 15 -4.739 -0.655 -1.173 1.00 0.28 C ATOM 214 O ASN A 15 -3.890 -1.369 -0.641 1.00 0.47 O ATOM 215 CB ASN A 15 -2.921 0.100 -2.673 1.00 0.39 C ATOM 216 CG ASN A 15 -2.549 0.672 -4.031 1.00 1.32 C ATOM 217 OD1 ASN A 15 -3.390 0.798 -4.919 1.00 1.80 O ATOM 218 ND2 ASN A 15 -1.280 1.006 -4.206 1.00 1.75 N ATOM 0 H ASN A 15 -4.200 1.892 -1.007 1.00 0.21 H new ATOM 0 HA ASN A 15 -5.030 0.046 -3.155 1.00 0.29 H new ATOM 0 HB2 ASN A 15 -2.306 0.574 -1.908 1.00 0.39 H new ATOM 0 HB3 ASN A 15 -2.684 -0.964 -2.659 1.00 0.39 H new ATOM 0 HD21 ASN A 15 -0.971 1.383 -5.102 1.00 1.75 H new ATOM 0 HD22 ASN A 15 -0.612 0.887 -3.445 1.00 1.75 H new