USER MOD reduce.3.24.130724 H: found=0, std=0, add=69, rem=0, adj=4 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 :FLIP amide:sc= -0.014 X(o=-0.024,f=0.12) USER MOD Set 1.2: A 15 ASN : amide:sc= 0.132 X(o=0.12,f=0) USER MOD Single : A 6 CYS SG : rot 180:sc= 0 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -1.04 K(o=-1,f=-2) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 73 N CYS A 5 4.391 -2.121 0.297 1.00 0.67 N ATOM 74 CA CYS A 5 3.072 -1.565 0.131 1.00 0.59 C ATOM 75 C CYS A 5 2.024 -2.241 1.009 1.00 0.48 C ATOM 76 O CYS A 5 1.059 -1.602 1.423 1.00 0.51 O ATOM 77 CB CYS A 5 2.690 -1.675 -1.332 1.00 0.74 C ATOM 78 SG CYS A 5 2.990 -0.155 -2.288 1.00 1.22 S ATOM 0 HA CYS A 5 3.099 -0.522 0.448 1.00 0.59 H new ATOM 0 HB2 CYS A 5 3.251 -2.493 -1.783 1.00 0.74 H new ATOM 0 HB3 CYS A 5 1.634 -1.935 -1.403 1.00 0.74 H new ATOM 83 N CYS A 6 2.219 -3.515 1.312 1.00 0.47 N ATOM 84 CA CYS A 6 1.253 -4.245 2.120 1.00 0.51 C ATOM 85 C CYS A 6 1.410 -3.879 3.594 1.00 0.37 C ATOM 86 O CYS A 6 0.462 -3.958 4.376 1.00 0.47 O ATOM 87 CB CYS A 6 1.402 -5.756 1.922 1.00 0.67 C ATOM 88 SG CYS A 6 -0.122 -6.677 2.298 1.00 0.93 S ATOM 0 H CYS A 6 3.028 -4.061 1.015 1.00 0.47 H new ATOM 0 HA CYS A 6 0.252 -3.960 1.794 1.00 0.51 H new ATOM 0 HB2 CYS A 6 1.695 -5.954 0.891 1.00 0.67 H new ATOM 0 HB3 CYS A 6 2.208 -6.122 2.558 1.00 0.67 H new ATOM 0 HG CYS A 6 0.080 -7.947 2.106 1.00 0.93 H new ATOM 93 N SER A 7 2.610 -3.466 3.962 1.00 0.26 N ATOM 94 CA SER A 7 2.876 -2.967 5.298 1.00 0.30 C ATOM 95 C SER A 7 2.561 -1.494 5.397 1.00 0.25 C ATOM 96 O SER A 7 2.163 -0.998 6.449 1.00 0.36 O ATOM 97 CB SER A 7 4.343 -3.141 5.655 1.00 0.42 C ATOM 98 OG SER A 7 4.582 -4.383 6.293 1.00 1.13 O ATOM 0 H SER A 7 3.423 -3.467 3.346 1.00 0.26 H new ATOM 0 HA SER A 7 2.245 -3.536 5.981 1.00 0.30 H new ATOM 0 HB2 SER A 7 4.948 -3.074 4.751 1.00 0.42 H new ATOM 0 HB3 SER A 7 4.657 -2.329 6.310 1.00 0.42 H new ATOM 0 HG SER A 7 5.535 -4.463 6.507 1.00 1.13 H new ATOM 104 N ASN A 8 2.740 -0.802 4.290 1.00 0.17 N ATOM 105 CA ASN A 8 2.788 0.640 4.310 1.00 0.19 C ATOM 106 C ASN A 8 1.396 1.245 4.180 1.00 0.15 C ATOM 107 O ASN A 8 0.783 1.180 3.108 1.00 0.13 O ATOM 108 CB ASN A 8 3.674 1.143 3.172 1.00 0.28 C ATOM 109 CG ASN A 8 3.718 2.656 3.086 1.00 0.90 C ATOM 110 OD1 ASN A 8 3.620 3.355 4.091 1.00 1.79 O ATOM 111 ND2 ASN A 8 3.850 3.171 1.877 1.00 1.48 N ATOM 0 H ASN A 8 2.854 -1.218 3.366 1.00 0.17 H new ATOM 0 HA ASN A 8 3.205 0.950 5.268 1.00 0.19 H new ATOM 0 HB2 ASN A 8 4.686 0.762 3.310 1.00 0.28 H new ATOM 0 HB3 ASN A 8 3.308 0.741 2.228 1.00 0.28 H new ATOM 0 HD21 ASN A 8 3.873 4.183 1.754 1.00 1.48 H new ATOM 0 HD22 ASN A 8 3.929 2.556 1.067 1.00 1.48 H new ATOM 118 N PRO A 9 0.890 1.861 5.260 1.00 0.21 N ATOM 119 CA PRO A 9 -0.425 2.507 5.283 1.00 0.25 C ATOM 120 C PRO A 9 -0.570 3.558 4.190 1.00 0.22 C ATOM 121 O PRO A 9 -1.666 3.799 3.688 1.00 0.26 O ATOM 122 CB PRO A 9 -0.446 3.169 6.660 1.00 0.36 C ATOM 123 CG PRO A 9 0.438 2.337 7.483 1.00 0.76 C ATOM 124 CD PRO A 9 1.559 1.978 6.568 1.00 0.32 C ATOM 0 HA PRO A 9 -1.239 1.803 5.110 1.00 0.25 H new ATOM 0 HB2 PRO A 9 -0.090 4.198 6.611 1.00 0.36 H new ATOM 0 HB3 PRO A 9 -1.456 3.200 7.070 1.00 0.36 H new ATOM 0 HG2 PRO A 9 0.796 2.880 8.357 1.00 0.76 H new ATOM 0 HG3 PRO A 9 -0.078 1.449 7.849 1.00 0.76 H new ATOM 0 HD2 PRO A 9 2.334 2.744 6.558 1.00 0.32 H new ATOM 0 HD3 PRO A 9 2.038 1.044 6.862 1.00 0.32 H new ATOM 132 N ALA A 10 0.546 4.177 3.828 1.00 0.23 N ATOM 133 CA ALA A 10 0.553 5.218 2.809 1.00 0.28 C ATOM 134 C ALA A 10 0.284 4.657 1.412 1.00 0.20 C ATOM 135 O ALA A 10 -0.237 5.364 0.553 1.00 0.22 O ATOM 136 CB ALA A 10 1.876 5.967 2.825 1.00 0.41 C ATOM 0 H ALA A 10 1.462 3.975 4.227 1.00 0.23 H new ATOM 0 HA ALA A 10 -0.256 5.909 3.048 1.00 0.28 H new ATOM 0 HB1 ALA A 10 1.865 6.741 2.058 1.00 0.41 H new ATOM 0 HB2 ALA A 10 2.022 6.427 3.802 1.00 0.41 H new ATOM 0 HB3 ALA A 10 2.691 5.271 2.626 1.00 0.41 H new ATOM 142 N CYS A 11 0.609 3.386 1.184 1.00 0.16 N ATOM 143 CA CYS A 11 0.455 2.819 -0.142 1.00 0.19 C ATOM 144 C CYS A 11 -0.918 2.257 -0.161 1.00 0.16 C ATOM 145 O CYS A 11 -1.725 2.477 -1.065 1.00 0.21 O ATOM 146 CB CYS A 11 1.484 1.720 -0.415 1.00 0.27 C ATOM 147 SG CYS A 11 1.286 0.920 -2.043 1.00 0.58 S ATOM 0 H CYS A 11 0.973 2.745 1.889 1.00 0.16 H new ATOM 0 HA CYS A 11 0.612 3.573 -0.914 1.00 0.19 H new ATOM 0 HB2 CYS A 11 2.485 2.147 -0.349 1.00 0.27 H new ATOM 0 HB3 CYS A 11 1.409 0.962 0.364 1.00 0.27 H new ATOM 152 N ARG A 12 -1.153 1.551 0.924 1.00 0.16 N ATOM 153 CA ARG A 12 -2.421 1.008 1.271 1.00 0.20 C ATOM 154 C ARG A 12 -3.546 2.038 1.192 1.00 0.16 C ATOM 155 O ARG A 12 -4.699 1.687 0.947 1.00 0.16 O ATOM 156 CB ARG A 12 -2.297 0.464 2.669 1.00 0.26 C ATOM 157 CG ARG A 12 -1.948 -1.008 2.710 1.00 0.41 C ATOM 158 CD ARG A 12 -1.107 -1.341 3.925 1.00 0.64 C ATOM 159 NE ARG A 12 -1.715 -0.873 5.168 1.00 1.53 N ATOM 160 CZ ARG A 12 -1.453 -1.392 6.365 1.00 2.10 C ATOM 161 NH1 ARG A 12 -0.662 -2.452 6.477 1.00 2.03 N ATOM 162 NH2 ARG A 12 -2.003 -0.864 7.451 1.00 3.00 N ATOM 0 H ARG A 12 -0.427 1.339 1.608 1.00 0.16 H new ATOM 0 HA ARG A 12 -2.688 0.227 0.559 1.00 0.20 H new ATOM 0 HB2 ARG A 12 -1.532 1.027 3.204 1.00 0.26 H new ATOM 0 HB3 ARG A 12 -3.237 0.622 3.198 1.00 0.26 H new ATOM 0 HG2 ARG A 12 -2.863 -1.600 2.725 1.00 0.41 H new ATOM 0 HG3 ARG A 12 -1.406 -1.281 1.804 1.00 0.41 H new ATOM 0 HD2 ARG A 12 -0.962 -2.420 3.978 1.00 0.64 H new ATOM 0 HD3 ARG A 12 -0.120 -0.892 3.815 1.00 0.64 H new ATOM 0 HE ARG A 12 -2.381 -0.102 5.115 1.00 1.53 H new ATOM 0 HH11 ARG A 12 -0.252 -2.873 5.643 1.00 2.03 H new ATOM 0 HH12 ARG A 12 -0.464 -2.846 7.397 1.00 2.03 H new ATOM 0 HH21 ARG A 12 -2.626 -0.061 7.368 1.00 3.00 H new ATOM 0 HH22 ARG A 12 -1.803 -1.261 8.369 1.00 3.00 H new ATOM 176 N TYR A 13 -3.200 3.304 1.401 1.00 0.18 N ATOM 177 CA TYR A 13 -4.141 4.401 1.302 1.00 0.22 C ATOM 178 C TYR A 13 -4.932 4.343 -0.002 1.00 0.23 C ATOM 179 O TYR A 13 -6.137 4.588 -0.020 1.00 0.31 O ATOM 180 CB TYR A 13 -3.381 5.717 1.405 1.00 0.29 C ATOM 181 CG TYR A 13 -4.254 6.929 1.399 1.00 0.46 C ATOM 182 CD1 TYR A 13 -5.025 7.229 2.497 1.00 0.69 C ATOM 183 CD2 TYR A 13 -4.303 7.765 0.305 1.00 0.56 C ATOM 184 CE1 TYR A 13 -5.834 8.335 2.515 1.00 0.89 C ATOM 185 CE2 TYR A 13 -5.113 8.883 0.306 1.00 0.75 C ATOM 186 CZ TYR A 13 -5.861 9.177 1.357 1.00 0.89 C ATOM 187 OH TYR A 13 -6.684 10.280 1.432 1.00 1.11 O ATOM 0 H TYR A 13 -2.253 3.594 1.645 1.00 0.18 H new ATOM 0 HA TYR A 13 -4.858 4.323 2.119 1.00 0.22 H new ATOM 0 HB2 TYR A 13 -2.791 5.712 2.321 1.00 0.29 H new ATOM 0 HB3 TYR A 13 -2.679 5.784 0.574 1.00 0.29 H new ATOM 0 HD1 TYR A 13 -4.993 6.582 3.361 1.00 0.69 H new ATOM 0 HD2 TYR A 13 -3.701 7.543 -0.564 1.00 0.56 H new ATOM 0 HE1 TYR A 13 -6.436 8.566 3.381 1.00 0.89 H new ATOM 0 HE2 TYR A 13 -5.136 9.525 -0.562 1.00 0.75 H new ATOM 0 HH TYR A 13 -6.629 10.787 0.595 1.00 1.11 H new ATOM 197 N ASN A 14 -4.257 4.018 -1.092 1.00 0.24 N ATOM 198 CA ASN A 14 -4.918 3.926 -2.381 1.00 0.34 C ATOM 199 C ASN A 14 -4.868 2.485 -2.854 1.00 0.32 C ATOM 200 O ASN A 14 -5.143 2.170 -4.009 1.00 0.46 O ATOM 201 CB ASN A 14 -4.287 4.891 -3.393 1.00 0.48 C ATOM 202 CG ASN A 14 -2.837 4.582 -3.706 1.00 1.36 C ATOM 203 OD1 ASN A 14 -2.606 3.919 -4.825 1.00 2.20 O flip ATOM 204 ND2 ASN A 14 -1.933 4.970 -2.967 1.00 2.15 N flip ATOM 0 H ASN A 14 -3.258 3.815 -1.110 1.00 0.24 H new ATOM 0 HA ASN A 14 -5.962 4.224 -2.284 1.00 0.34 H new ATOM 0 HB2 ASN A 14 -4.863 4.862 -4.318 1.00 0.48 H new ATOM 0 HB3 ASN A 14 -4.357 5.907 -3.005 1.00 0.48 H new ATOM 0 HD21 ASN A 14 -2.156 5.479 -2.112 1.00 2.15 H new ATOM 0 HD22 ASN A 14 -0.960 4.783 -3.210 1.00 2.15 H new ATOM 211 N ASN A 15 -4.522 1.614 -1.919 1.00 0.21 N ATOM 212 CA ASN A 15 -4.312 0.202 -2.196 1.00 0.29 C ATOM 213 C ASN A 15 -4.872 -0.670 -1.079 1.00 0.28 C ATOM 214 O ASN A 15 -4.132 -1.374 -0.398 1.00 0.47 O ATOM 215 CB ASN A 15 -2.825 -0.054 -2.318 1.00 0.39 C ATOM 216 CG ASN A 15 -2.284 0.158 -3.716 1.00 1.32 C ATOM 217 OD1 ASN A 15 -2.389 -0.715 -4.575 1.00 1.80 O ATOM 218 ND2 ASN A 15 -1.665 1.303 -3.941 1.00 1.75 N ATOM 0 H ASN A 15 -4.378 1.868 -0.942 1.00 0.21 H new ATOM 0 HA ASN A 15 -4.829 -0.050 -3.122 1.00 0.29 H new ATOM 0 HB2 ASN A 15 -2.294 0.603 -1.629 1.00 0.39 H new ATOM 0 HB3 ASN A 15 -2.615 -1.078 -2.008 1.00 0.39 H new ATOM 0 HD21 ASN A 15 -1.252 1.489 -4.855 1.00 1.75 H new ATOM 0 HD22 ASN A 15 -1.600 2.002 -3.201 1.00 1.75 H new