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= 0.0143 USER MOD Single : A 8 ASN : amide:sc= -0.722 K(o=-0.72,f=-1.7!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.101 X(o=-0.1,f=0) USER MOD Single : A 15 ASN : amide:sc= 0.869 K(o=0.87,f=-0.02) USER MOD ----------------------------------------------------------------- ATOM 73 N CYS A 5 5.616 -2.218 0.899 1.00 0.67 N ATOM 74 CA CYS A 5 4.541 -1.301 0.549 1.00 0.59 C ATOM 75 C CYS A 5 3.206 -1.849 1.070 1.00 0.48 C ATOM 76 O CYS A 5 2.256 -1.106 1.291 1.00 0.51 O ATOM 77 CB CYS A 5 4.486 -1.121 -0.975 1.00 0.74 C ATOM 78 SG CYS A 5 3.998 0.544 -1.543 1.00 1.22 S ATOM 0 HA CYS A 5 4.728 -0.331 1.009 1.00 0.59 H new ATOM 0 HB2 CYS A 5 5.467 -1.356 -1.388 1.00 0.74 H new ATOM 0 HB3 CYS A 5 3.785 -1.848 -1.386 1.00 0.74 H new ATOM 83 N CYS A 6 3.159 -3.156 1.301 1.00 0.47 N ATOM 84 CA CYS A 6 1.952 -3.808 1.792 1.00 0.51 C ATOM 85 C CYS A 6 1.762 -3.499 3.271 1.00 0.37 C ATOM 86 O CYS A 6 0.649 -3.546 3.789 1.00 0.47 O ATOM 87 CB CYS A 6 2.037 -5.322 1.569 1.00 0.67 C ATOM 88 SG CYS A 6 0.475 -6.219 1.846 1.00 0.93 S ATOM 0 H CYS A 6 3.947 -3.787 1.155 1.00 0.47 H new ATOM 0 HA CYS A 6 1.094 -3.426 1.239 1.00 0.51 H new ATOM 0 HB2 CYS A 6 2.371 -5.507 0.548 1.00 0.67 H new ATOM 0 HB3 CYS A 6 2.798 -5.732 2.233 1.00 0.67 H new ATOM 0 HG CYS A 6 0.659 -7.487 1.629 1.00 0.93 H new ATOM 93 N SER A 7 2.861 -3.187 3.947 1.00 0.26 N ATOM 94 CA SER A 7 2.813 -2.747 5.323 1.00 0.30 C ATOM 95 C SER A 7 2.463 -1.274 5.376 1.00 0.25 C ATOM 96 O SER A 7 1.788 -0.810 6.290 1.00 0.36 O ATOM 97 CB SER A 7 4.175 -2.930 5.967 1.00 0.42 C ATOM 98 OG SER A 7 4.918 -3.955 5.324 1.00 1.13 O ATOM 0 H SER A 7 3.801 -3.234 3.554 1.00 0.26 H new ATOM 0 HA SER A 7 2.062 -3.334 5.852 1.00 0.30 H new ATOM 0 HB2 SER A 7 4.730 -1.993 5.921 1.00 0.42 H new ATOM 0 HB3 SER A 7 4.051 -3.176 7.022 1.00 0.42 H new ATOM 0 HG SER A 7 5.791 -4.049 5.759 1.00 1.13 H new ATOM 104 N ASN A 8 2.921 -0.553 4.364 1.00 0.17 N ATOM 105 CA ASN A 8 2.876 0.883 4.356 1.00 0.19 C ATOM 106 C ASN A 8 1.447 1.410 4.296 1.00 0.15 C ATOM 107 O ASN A 8 0.754 1.223 3.296 1.00 0.13 O ATOM 108 CB ASN A 8 3.657 1.385 3.156 1.00 0.28 C ATOM 109 CG ASN A 8 5.131 1.572 3.451 1.00 0.90 C ATOM 110 OD1 ASN A 8 5.523 1.815 4.592 1.00 1.79 O ATOM 111 ND2 ASN A 8 5.954 1.485 2.421 1.00 1.48 N ATOM 0 H ASN A 8 3.335 -0.960 3.525 1.00 0.17 H new ATOM 0 HA ASN A 8 3.317 1.246 5.284 1.00 0.19 H new ATOM 0 HB2 ASN A 8 3.543 0.680 2.333 1.00 0.28 H new ATOM 0 HB3 ASN A 8 3.234 2.333 2.824 1.00 0.28 H new ATOM 0 HD21 ASN A 8 6.956 1.621 2.556 1.00 1.48 H new ATOM 0 HD22 ASN A 8 5.587 1.282 1.491 1.00 1.48 H new ATOM 118 N PRO A 9 0.997 2.088 5.366 1.00 0.21 N ATOM 119 CA PRO A 9 -0.348 2.669 5.452 1.00 0.25 C ATOM 120 C PRO A 9 -0.647 3.626 4.307 1.00 0.22 C ATOM 121 O PRO A 9 -1.788 3.744 3.871 1.00 0.26 O ATOM 122 CB PRO A 9 -0.299 3.429 6.776 1.00 0.36 C ATOM 123 CG PRO A 9 0.690 2.701 7.577 1.00 0.76 C ATOM 124 CD PRO A 9 1.759 2.339 6.603 1.00 0.32 C ATOM 0 HA PRO A 9 -1.129 1.911 5.394 1.00 0.25 H new ATOM 0 HB2 PRO A 9 -0.003 4.468 6.627 1.00 0.36 H new ATOM 0 HB3 PRO A 9 -1.274 3.442 7.263 1.00 0.36 H new ATOM 0 HG2 PRO A 9 1.081 3.320 8.385 1.00 0.76 H new ATOM 0 HG3 PRO A 9 0.254 1.814 8.037 1.00 0.76 H new ATOM 0 HD2 PRO A 9 2.482 3.145 6.477 1.00 0.32 H new ATOM 0 HD3 PRO A 9 2.316 1.458 6.922 1.00 0.32 H new ATOM 132 N ALA A 10 0.386 4.303 3.821 1.00 0.23 N ATOM 133 CA ALA A 10 0.231 5.258 2.730 1.00 0.28 C ATOM 134 C ALA A 10 0.165 4.558 1.374 1.00 0.20 C ATOM 135 O ALA A 10 -0.238 5.154 0.377 1.00 0.22 O ATOM 136 CB ALA A 10 1.371 6.260 2.737 1.00 0.41 C ATOM 0 H ALA A 10 1.341 4.208 4.165 1.00 0.23 H new ATOM 0 HA ALA A 10 -0.712 5.783 2.886 1.00 0.28 H new ATOM 0 HB1 ALA A 10 1.240 6.966 1.917 1.00 0.41 H new ATOM 0 HB2 ALA A 10 1.374 6.801 3.683 1.00 0.41 H new ATOM 0 HB3 ALA A 10 2.318 5.734 2.616 1.00 0.41 H new ATOM 142 N CYS A 11 0.543 3.288 1.340 1.00 0.16 N ATOM 143 CA CYS A 11 0.596 2.559 0.095 1.00 0.19 C ATOM 144 C CYS A 11 -0.751 1.931 -0.026 1.00 0.16 C ATOM 145 O CYS A 11 -1.514 2.131 -0.976 1.00 0.21 O ATOM 146 CB CYS A 11 1.703 1.509 0.156 1.00 0.27 C ATOM 147 SG CYS A 11 1.974 0.583 -1.388 1.00 0.58 S ATOM 0 H CYS A 11 0.816 2.748 2.161 1.00 0.16 H new ATOM 0 HA CYS A 11 0.821 3.191 -0.764 1.00 0.19 H new ATOM 0 HB2 CYS A 11 2.635 2.001 0.435 1.00 0.27 H new ATOM 0 HB3 CYS A 11 1.467 0.800 0.950 1.00 0.27 H new ATOM 152 N ARG A 12 -1.022 1.207 1.035 1.00 0.16 N ATOM 153 CA ARG A 12 -2.316 0.725 1.376 1.00 0.20 C ATOM 154 C ARG A 12 -3.408 1.774 1.178 1.00 0.16 C ATOM 155 O ARG A 12 -4.513 1.455 0.758 1.00 0.16 O ATOM 156 CB ARG A 12 -2.259 0.316 2.823 1.00 0.26 C ATOM 157 CG ARG A 12 -1.673 -1.062 3.041 1.00 0.41 C ATOM 158 CD ARG A 12 -1.119 -1.173 4.439 1.00 0.64 C ATOM 159 NE ARG A 12 -2.162 -0.966 5.445 1.00 1.53 N ATOM 160 CZ ARG A 12 -1.942 -0.681 6.727 1.00 2.10 C ATOM 161 NH1 ARG A 12 -0.706 -0.575 7.199 1.00 2.03 N ATOM 162 NH2 ARG A 12 -2.973 -0.516 7.541 1.00 3.00 N ATOM 0 H ARG A 12 -0.305 0.932 1.707 1.00 0.16 H new ATOM 0 HA ARG A 12 -2.573 -0.108 0.722 1.00 0.20 H new ATOM 0 HB2 ARG A 12 -1.666 1.045 3.375 1.00 0.26 H new ATOM 0 HB3 ARG A 12 -3.266 0.343 3.239 1.00 0.26 H new ATOM 0 HG2 ARG A 12 -2.439 -1.821 2.884 1.00 0.41 H new ATOM 0 HG3 ARG A 12 -0.884 -1.250 2.313 1.00 0.41 H new ATOM 0 HD2 ARG A 12 -0.669 -2.156 4.577 1.00 0.64 H new ATOM 0 HD3 ARG A 12 -0.327 -0.437 4.577 1.00 0.64 H new ATOM 0 HE ARG A 12 -3.132 -1.046 5.140 1.00 1.53 H new ATOM 0 HH11 ARG A 12 0.091 -0.712 6.577 1.00 2.03 H new ATOM 0 HH12 ARG A 12 -0.553 -0.356 8.183 1.00 2.03 H new ATOM 0 HH21 ARG A 12 -3.924 -0.607 7.184 1.00 3.00 H new ATOM 0 HH22 ARG A 12 -2.816 -0.297 8.525 1.00 3.00 H new ATOM 176 N TYR A 13 -3.071 3.024 1.482 1.00 0.18 N ATOM 177 CA TYR A 13 -3.993 4.147 1.405 1.00 0.22 C ATOM 178 C TYR A 13 -4.728 4.213 0.069 1.00 0.23 C ATOM 179 O TYR A 13 -5.896 4.594 0.018 1.00 0.31 O ATOM 180 CB TYR A 13 -3.218 5.435 1.635 1.00 0.29 C ATOM 181 CG TYR A 13 -4.075 6.648 1.772 1.00 0.46 C ATOM 182 CD1 TYR A 13 -4.938 6.791 2.835 1.00 0.69 C ATOM 183 CD2 TYR A 13 -4.009 7.650 0.834 1.00 0.56 C ATOM 184 CE1 TYR A 13 -5.722 7.917 2.962 1.00 0.89 C ATOM 185 CE2 TYR A 13 -4.782 8.775 0.946 1.00 0.75 C ATOM 186 CZ TYR A 13 -5.641 8.909 2.012 1.00 0.89 C ATOM 187 OH TYR A 13 -6.420 10.037 2.129 1.00 1.11 O ATOM 0 H TYR A 13 -2.136 3.286 1.793 1.00 0.18 H new ATOM 0 HA TYR A 13 -4.752 4.011 2.175 1.00 0.22 H new ATOM 0 HB2 TYR A 13 -2.614 5.327 2.536 1.00 0.29 H new ATOM 0 HB3 TYR A 13 -2.528 5.584 0.805 1.00 0.29 H new ATOM 0 HD1 TYR A 13 -5.001 6.011 3.579 1.00 0.69 H new ATOM 0 HD2 TYR A 13 -3.337 7.549 -0.005 1.00 0.56 H new ATOM 0 HE1 TYR A 13 -6.395 8.020 3.801 1.00 0.89 H new ATOM 0 HE2 TYR A 13 -4.717 9.554 0.200 1.00 0.75 H new ATOM 0 HH TYR A 13 -6.240 10.638 1.376 1.00 1.11 H new ATOM 197 N ASN A 14 -4.054 3.844 -1.011 1.00 0.24 N ATOM 198 CA ASN A 14 -4.677 3.897 -2.326 1.00 0.34 C ATOM 199 C ASN A 14 -4.823 2.492 -2.854 1.00 0.32 C ATOM 200 O ASN A 14 -5.223 2.263 -3.995 1.00 0.46 O ATOM 201 CB ASN A 14 -3.859 4.751 -3.297 1.00 0.48 C ATOM 202 CG ASN A 14 -3.824 6.212 -2.894 1.00 1.36 C ATOM 203 OD1 ASN A 14 -4.724 6.984 -3.229 1.00 2.20 O ATOM 204 ND2 ASN A 14 -2.777 6.610 -2.193 1.00 2.15 N ATOM 0 H ASN A 14 -3.090 3.510 -1.005 1.00 0.24 H new ATOM 0 HA ASN A 14 -5.659 4.362 -2.233 1.00 0.34 H new ATOM 0 HB2 ASN A 14 -2.840 4.366 -3.346 1.00 0.48 H new ATOM 0 HB3 ASN A 14 -4.281 4.663 -4.298 1.00 0.48 H new ATOM 0 HD21 ASN A 14 -2.694 7.587 -1.910 1.00 2.15 H new ATOM 0 HD22 ASN A 14 -2.052 5.941 -1.935 1.00 2.15 H new ATOM 211 N ASN A 15 -4.486 1.551 -1.992 1.00 0.21 N ATOM 212 CA ASN A 15 -4.368 0.158 -2.373 1.00 0.29 C ATOM 213 C ASN A 15 -4.912 -0.769 -1.287 1.00 0.28 C ATOM 214 O ASN A 15 -4.191 -1.618 -0.762 1.00 0.47 O ATOM 215 CB ASN A 15 -2.897 -0.125 -2.589 1.00 0.39 C ATOM 216 CG ASN A 15 -2.346 0.473 -3.870 1.00 1.32 C ATOM 217 OD1 ASN A 15 -2.454 -0.115 -4.944 1.00 1.80 O ATOM 218 ND2 ASN A 15 -1.723 1.635 -3.759 1.00 1.75 N ATOM 0 H ASN A 15 -4.287 1.732 -1.008 1.00 0.21 H new ATOM 0 HA ASN A 15 -4.949 -0.024 -3.277 1.00 0.29 H new ATOM 0 HB2 ASN A 15 -2.332 0.266 -1.743 1.00 0.39 H new ATOM 0 HB3 ASN A 15 -2.741 -1.204 -2.605 1.00 0.39 H new ATOM 0 HD21 ASN A 15 -1.312 2.074 -4.583 1.00 1.75 H new ATOM 0 HD22 ASN A 15 -1.654 2.092 -2.850 1.00 1.75 H new