USER MOD reduce.3.24.130724 H: found=0, std=0, add=92, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 94 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 1 CYS SG : rot -17:sc= 0.477 USER MOD Set 1.2: A 17 ASN : amide:sc= 0.381 K(o=0.86,f=-1.3) USER MOD Single : A 1 CYS N :NH3+ -179:sc= 0 (180deg=-0.0049) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 CYS SG : rot 175:sc= 0 USER MOD Single : A 14 CYS SG : rot -92:sc= -4.53! USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.698 -8.648 -6.449 1.00 0.00 N ATOM 2 CA CYS A 1 -5.348 -7.321 -5.869 1.00 0.00 C ATOM 3 C CYS A 1 -4.233 -7.495 -4.837 1.00 0.00 C ATOM 4 O CYS A 1 -3.266 -6.759 -4.825 1.00 0.00 O ATOM 5 CB CYS A 1 -6.580 -6.718 -5.191 1.00 0.00 C ATOM 6 SG CYS A 1 -7.302 -6.331 -3.578 1.00 0.00 S ATOM 0 H1 CYS A 1 -6.444 -8.529 -7.163 1.00 0.00 H new ATOM 0 H2 CYS A 1 -4.856 -9.065 -6.894 1.00 0.00 H new ATOM 0 H3 CYS A 1 -6.038 -9.278 -5.695 1.00 0.00 H new ATOM 0 HA CYS A 1 -5.009 -6.656 -6.663 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -6.622 -5.741 -5.673 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -7.372 -7.324 -5.630 1.00 0.00 H new ATOM 0 HG CYS A 1 -6.679 -6.998 -2.652 1.00 0.00 H new ATOM 13 N ARG A 2 -4.359 -8.459 -3.969 1.00 0.00 N ATOM 14 CA ARG A 2 -3.304 -8.671 -2.940 1.00 0.00 C ATOM 15 C ARG A 2 -3.132 -7.385 -2.131 1.00 0.00 C ATOM 16 O ARG A 2 -3.942 -6.484 -2.204 1.00 0.00 O ATOM 17 CB ARG A 2 -1.986 -9.030 -3.629 1.00 0.00 C ATOM 18 CG ARG A 2 -2.235 -10.122 -4.674 1.00 0.00 C ATOM 19 CD ARG A 2 -1.256 -9.955 -5.839 1.00 0.00 C ATOM 20 NE ARG A 2 -1.256 -8.535 -6.291 1.00 0.00 N ATOM 21 CZ ARG A 2 -0.189 -8.030 -6.847 1.00 0.00 C ATOM 22 NH1 ARG A 2 0.861 -7.766 -6.121 1.00 0.00 N ATOM 23 NH2 ARG A 2 -0.171 -7.790 -8.131 1.00 0.00 N ATOM 0 H ARG A 2 -5.145 -9.108 -3.927 1.00 0.00 H new ATOM 0 HA ARG A 2 -3.592 -9.485 -2.275 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -1.560 -8.147 -4.105 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -1.261 -9.376 -2.892 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -2.112 -11.106 -4.222 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -3.261 -10.064 -5.037 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -0.253 -10.249 -5.530 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -1.540 -10.610 -6.663 1.00 0.00 H new ATOM 0 HE ARG A 2 -2.088 -7.959 -6.166 1.00 0.00 H new ATOM 0 HH11 ARG A 2 0.848 -7.954 -5.119 1.00 0.00 H new ATOM 0 HH12 ARG A 2 1.695 -7.371 -6.555 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -0.992 -7.997 -8.700 1.00 0.00 H new ATOM 0 HH22 ARG A 2 0.664 -7.395 -8.564 1.00 0.00 H new ATOM 37 N GLN A 3 -2.086 -7.290 -1.356 1.00 0.00 N ATOM 38 CA GLN A 3 -1.877 -6.058 -0.543 1.00 0.00 C ATOM 39 C GLN A 3 -0.395 -5.676 -0.555 1.00 0.00 C ATOM 40 O GLN A 3 0.433 -6.364 0.004 1.00 0.00 O ATOM 41 CB GLN A 3 -2.335 -6.299 0.901 1.00 0.00 C ATOM 42 CG GLN A 3 -1.987 -7.727 1.340 1.00 0.00 C ATOM 43 CD GLN A 3 -3.087 -8.258 2.259 1.00 0.00 C ATOM 44 OE1 GLN A 3 -4.183 -8.538 1.815 1.00 0.00 O ATOM 45 NE2 GLN A 3 -2.839 -8.413 3.531 1.00 0.00 N ATOM 0 H GLN A 3 -1.370 -8.009 -1.251 1.00 0.00 H new ATOM 0 HA GLN A 3 -2.463 -5.246 -0.973 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -1.856 -5.580 1.566 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -3.410 -6.139 0.980 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -1.884 -8.372 0.468 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -1.028 -7.736 1.859 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -1.919 -8.178 3.904 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -3.565 -8.769 4.152 1.00 0.00 H new ATOM 63 N CYS A 5 2.478 -1.949 -1.314 1.00 0.00 N ATOM 64 CA CYS A 5 2.525 -0.462 -1.338 1.00 0.00 C ATOM 65 C CYS A 5 2.011 0.046 -2.687 1.00 0.00 C ATOM 66 O CYS A 5 2.662 -0.096 -3.704 1.00 0.00 O ATOM 67 CB CYS A 5 3.968 0.001 -1.134 1.00 0.00 C ATOM 68 SG CYS A 5 3.910 1.809 -1.189 1.00 0.00 S ATOM 0 HA CYS A 5 1.897 -0.065 -0.540 1.00 0.00 H new ATOM 0 HB2 CYS A 5 4.361 -0.350 -0.180 1.00 0.00 H new ATOM 0 HB3 CYS A 5 4.620 -0.394 -1.913 1.00 0.00 H new ATOM 0 HG CYS A 5 5.085 2.290 -0.909 1.00 0.00 H new ATOM 73 N SER A 6 0.847 0.639 -2.706 1.00 0.00 N ATOM 74 CA SER A 6 0.294 1.156 -3.989 1.00 0.00 C ATOM 75 C SER A 6 0.488 2.672 -4.055 1.00 0.00 C ATOM 76 O SER A 6 1.114 3.188 -4.959 1.00 0.00 O ATOM 77 CB SER A 6 -1.197 0.827 -4.073 1.00 0.00 C ATOM 0 H SER A 6 0.256 0.787 -1.888 1.00 0.00 H new ATOM 0 HA SER A 6 0.816 0.687 -4.823 1.00 0.00 H new ATOM 82 N PHE A 7 -0.040 3.389 -3.101 1.00 0.00 N ATOM 83 CA PHE A 7 0.118 4.873 -3.111 1.00 0.00 C ATOM 84 C PHE A 7 0.864 5.315 -1.850 1.00 0.00 C ATOM 85 O PHE A 7 0.550 4.900 -0.751 1.00 0.00 O ATOM 86 CB PHE A 7 -1.256 5.555 -3.158 1.00 0.00 C ATOM 87 CG PHE A 7 -2.328 4.612 -2.659 1.00 0.00 C ATOM 88 CD1 PHE A 7 -2.543 4.459 -1.284 1.00 0.00 C ATOM 89 CD2 PHE A 7 -3.108 3.892 -3.573 1.00 0.00 C ATOM 90 CE1 PHE A 7 -3.538 3.590 -0.823 1.00 0.00 C ATOM 91 CE2 PHE A 7 -4.102 3.022 -3.110 1.00 0.00 C ATOM 92 CZ PHE A 7 -4.317 2.870 -1.736 1.00 0.00 C ATOM 0 H PHE A 7 -0.573 3.014 -2.316 1.00 0.00 H new ATOM 0 HA PHE A 7 0.686 5.162 -3.995 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -1.243 6.457 -2.547 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -1.481 5.865 -4.179 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -1.940 5.012 -0.579 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -2.943 4.008 -4.634 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.705 3.475 0.238 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.704 2.467 -3.815 1.00 0.00 H new ATOM 0 HZ PHE A 7 -5.084 2.198 -1.380 1.00 0.00 H new ATOM 102 N GLY A 8 1.853 6.156 -2.000 1.00 0.00 N ATOM 103 CA GLY A 8 2.624 6.629 -0.814 1.00 0.00 C ATOM 104 C GLY A 8 3.961 7.218 -1.277 1.00 0.00 C ATOM 105 O GLY A 8 4.348 7.049 -2.416 1.00 0.00 O ATOM 0 H GLY A 8 2.160 6.536 -2.895 1.00 0.00 H new ATOM 0 HA2 GLY A 8 2.052 7.381 -0.271 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.797 5.802 -0.126 1.00 0.00 H new ATOM 109 N PRO A 9 4.629 7.895 -0.375 1.00 0.00 N ATOM 110 CA PRO A 9 5.932 8.523 -0.657 1.00 0.00 C ATOM 111 C PRO A 9 7.043 7.468 -0.664 1.00 0.00 C ATOM 112 O PRO A 9 8.163 7.734 -1.054 1.00 0.00 O ATOM 113 CB PRO A 9 6.118 9.505 0.502 1.00 0.00 C ATOM 114 CG PRO A 9 5.220 8.992 1.654 1.00 0.00 C ATOM 115 CD PRO A 9 4.149 8.093 1.008 1.00 0.00 C ATOM 0 HA PRO A 9 5.971 9.011 -1.631 1.00 0.00 H new ATOM 0 HB2 PRO A 9 7.162 9.547 0.812 1.00 0.00 H new ATOM 0 HB3 PRO A 9 5.832 10.514 0.206 1.00 0.00 H new ATOM 0 HG2 PRO A 9 5.806 8.433 2.383 1.00 0.00 H new ATOM 0 HG3 PRO A 9 4.758 9.824 2.186 1.00 0.00 H new ATOM 0 HD2 PRO A 9 4.054 7.144 1.536 1.00 0.00 H new ATOM 0 HD3 PRO A 9 3.168 8.567 1.025 1.00 0.00 H new ATOM 123 N PHE A 10 6.741 6.272 -0.237 1.00 0.00 N ATOM 124 CA PHE A 10 7.779 5.203 -0.224 1.00 0.00 C ATOM 125 C PHE A 10 7.504 4.213 -1.358 1.00 0.00 C ATOM 126 O PHE A 10 7.975 4.378 -2.466 1.00 0.00 O ATOM 127 CB PHE A 10 7.740 4.465 1.118 1.00 0.00 C ATOM 128 CG PHE A 10 8.398 5.311 2.181 1.00 0.00 C ATOM 129 CD1 PHE A 10 9.782 5.526 2.148 1.00 0.00 C ATOM 130 CD2 PHE A 10 7.624 5.884 3.197 1.00 0.00 C ATOM 131 CE1 PHE A 10 10.390 6.313 3.134 1.00 0.00 C ATOM 132 CE2 PHE A 10 8.233 6.669 4.183 1.00 0.00 C ATOM 133 CZ PHE A 10 9.615 6.884 4.151 1.00 0.00 C ATOM 0 H PHE A 10 5.822 5.990 0.103 1.00 0.00 H new ATOM 0 HA PHE A 10 8.763 5.652 -0.362 1.00 0.00 H new ATOM 0 HB2 PHE A 10 6.708 4.251 1.397 1.00 0.00 H new ATOM 0 HB3 PHE A 10 8.253 3.507 1.033 1.00 0.00 H new ATOM 0 HD1 PHE A 10 10.379 5.085 1.363 1.00 0.00 H new ATOM 0 HD2 PHE A 10 6.557 5.720 3.220 1.00 0.00 H new ATOM 0 HE1 PHE A 10 11.457 6.480 3.110 1.00 0.00 H new ATOM 0 HE2 PHE A 10 7.636 7.109 4.968 1.00 0.00 H new ATOM 0 HZ PHE A 10 10.084 7.491 4.911 1.00 0.00 H new ATOM 155 N PHE A 12 7.086 0.651 -0.383 1.00 0.00 N ATOM 156 CA PHE A 12 7.355 -0.703 0.184 1.00 0.00 C ATOM 157 C PHE A 12 6.832 -0.769 1.620 1.00 0.00 C ATOM 158 O PHE A 12 7.435 -1.378 2.481 1.00 0.00 O ATOM 159 CB PHE A 12 8.862 -0.965 0.184 1.00 0.00 C ATOM 160 CG PHE A 12 9.567 0.137 0.942 1.00 0.00 C ATOM 161 CD1 PHE A 12 9.943 1.311 0.279 1.00 0.00 C ATOM 162 CD2 PHE A 12 9.842 -0.015 2.307 1.00 0.00 C ATOM 163 CE1 PHE A 12 10.595 2.333 0.980 1.00 0.00 C ATOM 164 CE2 PHE A 12 10.493 1.008 3.007 1.00 0.00 C ATOM 165 CZ PHE A 12 10.870 2.181 2.345 1.00 0.00 C ATOM 0 HA PHE A 12 6.852 -1.456 -0.423 1.00 0.00 H new ATOM 0 HB2 PHE A 12 9.074 -1.930 0.644 1.00 0.00 H new ATOM 0 HB3 PHE A 12 9.233 -1.012 -0.840 1.00 0.00 H new ATOM 0 HD1 PHE A 12 9.730 1.429 -0.773 1.00 0.00 H new ATOM 0 HD2 PHE A 12 9.552 -0.921 2.819 1.00 0.00 H new ATOM 0 HE1 PHE A 12 10.886 3.238 0.468 1.00 0.00 H new ATOM 0 HE2 PHE A 12 10.704 0.891 4.060 1.00 0.00 H new ATOM 0 HZ PHE A 12 11.373 2.969 2.886 1.00 0.00 H new ATOM 175 N VAL A 13 5.715 -0.149 1.888 1.00 0.00 N ATOM 176 CA VAL A 13 5.164 -0.182 3.273 1.00 0.00 C ATOM 177 C VAL A 13 3.759 -0.786 3.254 1.00 0.00 C ATOM 178 O VAL A 13 3.212 -1.135 4.281 1.00 0.00 O ATOM 179 CB VAL A 13 5.095 1.240 3.831 1.00 0.00 C ATOM 180 CG1 VAL A 13 4.767 1.184 5.325 1.00 0.00 C ATOM 181 CG2 VAL A 13 6.441 1.934 3.633 1.00 0.00 C ATOM 0 H VAL A 13 5.162 0.377 1.211 1.00 0.00 H new ATOM 0 HA VAL A 13 5.813 -0.791 3.903 1.00 0.00 H new ATOM 0 HB VAL A 13 4.319 1.798 3.306 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.717 2.197 5.725 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.806 0.690 5.468 1.00 0.00 H new ATOM 0 HG13 VAL A 13 5.544 0.625 5.847 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.390 2.947 4.031 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.218 1.377 4.157 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.677 1.974 2.570 1.00 0.00 H new ATOM 191 N CYS A 14 3.167 -0.909 2.097 1.00 0.00 N ATOM 192 CA CYS A 14 1.796 -1.486 2.023 1.00 0.00 C ATOM 193 C CYS A 14 0.839 -0.606 2.829 1.00 0.00 C ATOM 194 O CYS A 14 1.217 -0.008 3.816 1.00 0.00 O ATOM 195 CB CYS A 14 1.803 -2.903 2.605 1.00 0.00 C ATOM 196 SG CYS A 14 1.243 -4.183 1.452 1.00 0.00 S ATOM 0 H CYS A 14 3.573 -0.635 1.202 1.00 0.00 H new ATOM 0 HA CYS A 14 1.471 -1.527 0.984 1.00 0.00 H new ATOM 0 HB2 CYS A 14 2.814 -3.143 2.934 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.167 -2.923 3.490 1.00 0.00 H new ATOM 0 HG CYS A 14 -0.036 -4.367 1.596 1.00 0.00 H new ATOM 214 N GLY A 16 -2.896 -1.528 2.809 1.00 0.00 N ATOM 215 CA GLY A 16 -4.069 -2.380 3.162 1.00 0.00 C ATOM 216 C GLY A 16 -4.367 -3.355 2.020 1.00 0.00 C ATOM 217 O GLY A 16 -3.501 -3.700 1.241 1.00 0.00 O ATOM 0 HA2 GLY A 16 -3.865 -2.932 4.079 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -4.940 -1.753 3.354 1.00 0.00 H new ATOM 221 N ASN A 17 -5.589 -3.803 1.920 1.00 0.00 N ATOM 222 CA ASN A 17 -5.948 -4.755 0.834 1.00 0.00 C ATOM 223 C ASN A 17 -6.684 -4.007 -0.279 1.00 0.00 C ATOM 224 O ASN A 17 -7.367 -3.032 -0.039 1.00 0.00 O ATOM 225 CB ASN A 17 -6.861 -5.846 1.400 1.00 0.00 C ATOM 226 CG ASN A 17 -7.468 -6.652 0.251 1.00 0.00 C ATOM 227 OD1 ASN A 17 -6.769 -7.059 -0.656 1.00 0.00 O ATOM 228 ND2 ASN A 17 -8.749 -6.902 0.249 1.00 0.00 N ATOM 0 H ASN A 17 -6.354 -3.550 2.545 1.00 0.00 H new ATOM 0 HA ASN A 17 -5.041 -5.206 0.431 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.294 -6.503 2.059 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -7.652 -5.397 2.001 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -9.163 -7.439 -0.513 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -9.336 -6.561 1.010 1.00 0.00 H new