USER MOD reduce.3.24.130724 H: found=0, std=0, add=223, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 216 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 8 CYS SG : rot 80:sc= -19.2! USER MOD Set 1.2: A 27 CYS SG : rot 54:sc= -19.2! USER MOD Set 2.1: A 3 CYS SG : rot 18:sc= -21.7! USER MOD Set 2.2: A 22 CYS SG : rot -162:sc= -20.2! USER MOD Single : A 1 PHE N :NH3+ 152:sc= 0.273 (180deg=0.0754) USER MOD Single : A 2 SER OG : rot -41:sc= 0.635 USER MOD Single : A 5 HIS : no HD1:sc= -0.453 X(o=-0.45,f=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0.0149 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00308) USER MOD Single : A 23 LYS NZ :NH3+ -145:sc= 0.0593 (180deg=-0.0372) USER MOD Single : A 24 ASN : amide:sc= -0.261 X(o=-0.26,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 2.162 0.594 -1.182 1.00 63.11 N ATOM 2 CA PHE A 1 2.487 0.008 -2.477 1.00 74.24 C ATOM 3 C PHE A 1 2.546 -1.514 -2.386 1.00 62.21 C ATOM 4 O PHE A 1 2.959 -2.070 -1.368 1.00 64.15 O ATOM 5 CB PHE A 1 3.823 0.552 -2.987 1.00 53.11 C ATOM 6 CG PHE A 1 3.735 1.953 -3.520 1.00 52.44 C ATOM 7 CD1 PHE A 1 3.818 3.041 -2.666 1.00 24.44 C ATOM 8 CD2 PHE A 1 3.568 2.183 -4.877 1.00 1.55 C ATOM 9 CE1 PHE A 1 3.738 4.332 -3.153 1.00 63.40 C ATOM 10 CE2 PHE A 1 3.488 3.472 -5.370 1.00 13.02 C ATOM 11 CZ PHE A 1 3.572 4.547 -4.507 1.00 13.31 C ATOM 0 H1 PHE A 1 2.571 1.548 -1.120 1.00 63.11 H new ATOM 0 H2 PHE A 1 1.129 0.652 -1.077 1.00 63.11 H new ATOM 0 H3 PHE A 1 2.554 -0.000 -0.424 1.00 63.11 H new ATOM 0 HA PHE A 1 1.700 0.282 -3.179 1.00 74.24 H new ATOM 0 HB2 PHE A 1 4.551 0.525 -2.176 1.00 53.11 H new ATOM 0 HB3 PHE A 1 4.197 -0.104 -3.773 1.00 53.11 H new ATOM 0 HD1 PHE A 1 3.947 2.878 -1.606 1.00 24.44 H new ATOM 0 HD2 PHE A 1 3.500 1.346 -5.556 1.00 1.55 H new ATOM 0 HE1 PHE A 1 3.805 5.171 -2.476 1.00 63.40 H new ATOM 0 HE2 PHE A 1 3.360 3.638 -6.429 1.00 13.02 H new ATOM 0 HZ PHE A 1 3.508 5.555 -4.891 1.00 13.31 H new ATOM 21 N SER A 2 2.130 -2.182 -3.457 1.00 73.12 N ATOM 22 CA SER A 2 2.131 -3.640 -3.497 1.00 41.35 C ATOM 23 C SER A 2 2.448 -4.144 -4.902 1.00 70.10 C ATOM 24 O SER A 2 2.027 -5.233 -5.293 1.00 55.03 O ATOM 25 CB SER A 2 0.776 -4.185 -3.041 1.00 44.11 C ATOM 26 OG SER A 2 0.818 -5.593 -2.892 1.00 34.52 O ATOM 0 H SER A 2 1.788 -1.737 -4.309 1.00 73.12 H new ATOM 0 HA SER A 2 2.905 -3.997 -2.818 1.00 41.35 H new ATOM 0 HB2 SER A 2 0.495 -3.724 -2.094 1.00 44.11 H new ATOM 0 HB3 SER A 2 0.009 -3.915 -3.767 1.00 44.11 H new ATOM 0 HG SER A 2 1.323 -5.986 -3.634 1.00 34.52 H new ATOM 32 N CYS A 3 3.194 -3.344 -5.657 1.00 32.22 N ATOM 33 CA CYS A 3 3.568 -3.707 -7.018 1.00 42.23 C ATOM 34 C CYS A 3 2.336 -4.066 -7.844 1.00 2.11 C ATOM 35 O CYS A 3 2.110 -5.233 -8.165 1.00 12.22 O ATOM 36 CB CYS A 3 4.547 -4.883 -7.004 1.00 50.44 C ATOM 37 SG CYS A 3 5.378 -5.177 -8.599 1.00 32.44 S ATOM 0 H CYS A 3 3.551 -2.440 -5.349 1.00 32.22 H new ATOM 0 HA CYS A 3 4.052 -2.845 -7.477 1.00 42.23 H new ATOM 0 HB2 CYS A 3 5.303 -4.703 -6.240 1.00 50.44 H new ATOM 0 HB3 CYS A 3 4.010 -5.786 -6.714 1.00 50.44 H new ATOM 0 HG CYS A 3 5.278 -4.115 -9.343 1.00 32.44 H new ATOM 42 N ASP A 4 1.544 -3.055 -8.184 1.00 70.43 N ATOM 43 CA ASP A 4 0.336 -3.263 -8.974 1.00 34.54 C ATOM 44 C ASP A 4 0.656 -3.275 -10.465 1.00 60.40 C ATOM 45 O ASP A 4 0.760 -2.223 -11.097 1.00 35.51 O ATOM 46 CB ASP A 4 -0.692 -2.173 -8.669 1.00 14.31 C ATOM 47 CG ASP A 4 -1.333 -2.345 -7.306 1.00 23.24 C ATOM 48 OD1 ASP A 4 -0.659 -2.872 -6.395 1.00 43.05 O ATOM 49 OD2 ASP A 4 -2.508 -1.953 -7.148 1.00 45.44 O ATOM 0 H ASP A 4 1.717 -2.084 -7.925 1.00 70.43 H new ATOM 0 HA ASP A 4 -0.082 -4.232 -8.704 1.00 34.54 H new ATOM 0 HB2 ASP A 4 -0.208 -1.198 -8.719 1.00 14.31 H new ATOM 0 HB3 ASP A 4 -1.467 -2.184 -9.435 1.00 14.31 H new ATOM 54 N HIS A 5 0.813 -4.472 -11.022 1.00 22.21 N ATOM 55 CA HIS A 5 1.123 -4.621 -12.439 1.00 73.14 C ATOM 56 C HIS A 5 0.042 -3.976 -13.302 1.00 71.51 C ATOM 57 O HIS A 5 0.313 -3.510 -14.409 1.00 22.44 O ATOM 58 CB HIS A 5 1.264 -6.100 -12.800 1.00 22.35 C ATOM 59 CG HIS A 5 1.529 -6.340 -14.254 1.00 75.01 C ATOM 60 ND1 HIS A 5 1.038 -7.432 -14.938 1.00 55.13 N ATOM 61 CD2 HIS A 5 2.236 -5.620 -15.156 1.00 1.02 C ATOM 62 CE1 HIS A 5 1.433 -7.374 -16.197 1.00 61.04 C ATOM 63 NE2 HIS A 5 2.162 -6.284 -16.356 1.00 14.34 N ATOM 0 H HIS A 5 0.731 -5.352 -10.513 1.00 22.21 H new ATOM 0 HA HIS A 5 2.069 -4.116 -12.633 1.00 73.14 H new ATOM 0 HB2 HIS A 5 2.076 -6.532 -12.215 1.00 22.35 H new ATOM 0 HB3 HIS A 5 0.352 -6.624 -12.514 1.00 22.35 H new ATOM 0 HD2 HIS A 5 2.761 -4.695 -14.967 1.00 1.02 H new ATOM 0 HE1 HIS A 5 1.200 -8.095 -16.966 1.00 61.04 H new ATOM 0 HE2 HIS A 5 2.599 -5.984 -17.228 1.00 14.34 H new ATOM 71 N SER A 6 -1.184 -3.954 -12.788 1.00 63.43 N ATOM 72 CA SER A 6 -2.306 -3.371 -13.514 1.00 33.34 C ATOM 73 C SER A 6 -2.123 -1.866 -13.679 1.00 41.32 C ATOM 74 O SER A 6 -2.091 -1.352 -14.797 1.00 74.52 O ATOM 75 CB SER A 6 -3.619 -3.659 -12.782 1.00 24.22 C ATOM 76 OG SER A 6 -3.604 -4.950 -12.197 1.00 2.21 O ATOM 0 H SER A 6 -1.425 -4.333 -11.872 1.00 63.43 H new ATOM 0 HA SER A 6 -2.342 -3.826 -14.504 1.00 33.34 H new ATOM 0 HB2 SER A 6 -3.780 -2.908 -12.009 1.00 24.22 H new ATOM 0 HB3 SER A 6 -4.453 -3.582 -13.480 1.00 24.22 H new ATOM 0 HG SER A 6 -4.453 -5.109 -11.734 1.00 2.21 H new ATOM 82 N ALA A 7 -2.002 -1.164 -12.557 1.00 54.21 N ATOM 83 CA ALA A 7 -1.820 0.282 -12.576 1.00 51.24 C ATOM 84 C ALA A 7 -0.668 0.678 -13.494 1.00 12.11 C ATOM 85 O ALA A 7 -0.770 1.640 -14.256 1.00 74.32 O ATOM 86 CB ALA A 7 -1.578 0.803 -11.167 1.00 61.53 C ATOM 0 H ALA A 7 -2.027 -1.574 -11.623 1.00 54.21 H new ATOM 0 HA ALA A 7 -2.733 0.733 -12.966 1.00 51.24 H new ATOM 0 HB1 ALA A 7 -1.444 1.884 -11.197 1.00 61.53 H new ATOM 0 HB2 ALA A 7 -2.434 0.561 -10.537 1.00 61.53 H new ATOM 0 HB3 ALA A 7 -0.682 0.338 -10.756 1.00 61.53 H new ATOM 92 N CYS A 8 0.428 -0.068 -13.415 1.00 62.51 N ATOM 93 CA CYS A 8 1.601 0.205 -14.237 1.00 73.33 C ATOM 94 C CYS A 8 1.318 -0.100 -15.706 1.00 25.44 C ATOM 95 O CYS A 8 1.624 0.703 -16.587 1.00 33.42 O ATOM 96 CB CYS A 8 2.793 -0.623 -13.753 1.00 40.32 C ATOM 97 SG CYS A 8 4.413 0.052 -14.242 1.00 23.53 S ATOM 0 H CYS A 8 0.529 -0.867 -12.789 1.00 62.51 H new ATOM 0 HA CYS A 8 1.841 1.264 -14.143 1.00 73.33 H new ATOM 0 HB2 CYS A 8 2.754 -0.695 -12.666 1.00 40.32 H new ATOM 0 HB3 CYS A 8 2.701 -1.636 -14.143 1.00 40.32 H new ATOM 0 HG CYS A 8 4.735 1.028 -13.446 1.00 23.53 H new ATOM 102 N ALA A 9 0.734 -1.266 -15.960 1.00 74.31 N ATOM 103 CA ALA A 9 0.408 -1.677 -17.320 1.00 51.33 C ATOM 104 C ALA A 9 -0.379 -0.592 -18.048 1.00 1.33 C ATOM 105 O ALA A 9 -0.055 -0.229 -19.179 1.00 13.44 O ATOM 106 CB ALA A 9 -0.377 -2.980 -17.305 1.00 11.04 C ATOM 0 H ALA A 9 0.477 -1.943 -15.242 1.00 74.31 H new ATOM 0 HA ALA A 9 1.343 -1.835 -17.858 1.00 51.33 H new ATOM 0 HB1 ALA A 9 -0.613 -3.274 -18.328 1.00 11.04 H new ATOM 0 HB2 ALA A 9 0.221 -3.759 -16.832 1.00 11.04 H new ATOM 0 HB3 ALA A 9 -1.302 -2.841 -16.745 1.00 11.04 H new ATOM 112 N VAL A 10 -1.415 -0.078 -17.392 1.00 4.32 N ATOM 113 CA VAL A 10 -2.248 0.966 -17.976 1.00 43.41 C ATOM 114 C VAL A 10 -1.487 2.284 -18.077 1.00 15.02 C ATOM 115 O VAL A 10 -1.486 2.933 -19.123 1.00 0.21 O ATOM 116 CB VAL A 10 -3.530 1.188 -17.152 1.00 71.13 C ATOM 117 CG1 VAL A 10 -4.412 2.240 -17.809 1.00 24.43 C ATOM 118 CG2 VAL A 10 -4.286 -0.121 -16.981 1.00 25.31 C ATOM 0 H VAL A 10 -1.697 -0.368 -16.456 1.00 4.32 H new ATOM 0 HA VAL A 10 -2.522 0.630 -18.976 1.00 43.41 H new ATOM 0 HB VAL A 10 -3.248 1.551 -16.164 1.00 71.13 H new ATOM 0 HG11 VAL A 10 -5.313 2.383 -17.213 1.00 24.43 H new ATOM 0 HG12 VAL A 10 -3.867 3.182 -17.875 1.00 24.43 H new ATOM 0 HG13 VAL A 10 -4.688 1.909 -18.810 1.00 24.43 H new ATOM 0 HG21 VAL A 10 -5.189 0.054 -16.396 1.00 25.31 H new ATOM 0 HG22 VAL A 10 -4.558 -0.515 -17.960 1.00 25.31 H new ATOM 0 HG23 VAL A 10 -3.653 -0.842 -16.464 1.00 25.31 H new ATOM 128 N ARG A 11 -0.842 2.673 -16.982 1.00 45.25 N ATOM 129 CA ARG A 11 -0.077 3.914 -16.947 1.00 55.41 C ATOM 130 C ARG A 11 1.022 3.906 -18.005 1.00 41.30 C ATOM 131 O ARG A 11 1.510 4.959 -18.417 1.00 53.22 O ATOM 132 CB ARG A 11 0.535 4.122 -15.561 1.00 24.52 C ATOM 133 CG ARG A 11 1.268 5.445 -15.410 1.00 75.01 C ATOM 134 CD ARG A 11 1.454 5.815 -13.947 1.00 23.10 C ATOM 135 NE ARG A 11 2.653 5.205 -13.377 1.00 51.50 N ATOM 136 CZ ARG A 11 3.886 5.624 -13.640 1.00 70.40 C ATOM 137 NH1 ARG A 11 4.082 6.648 -14.459 1.00 73.53 N ATOM 138 NH2 ARG A 11 4.926 5.018 -13.083 1.00 24.55 N ATOM 0 H ARG A 11 -0.834 2.147 -16.108 1.00 45.25 H new ATOM 0 HA ARG A 11 -0.758 4.737 -17.163 1.00 55.41 H new ATOM 0 HB2 ARG A 11 -0.255 4.067 -14.812 1.00 24.52 H new ATOM 0 HB3 ARG A 11 1.228 3.307 -15.353 1.00 24.52 H new ATOM 0 HG2 ARG A 11 2.241 5.381 -15.897 1.00 75.01 H new ATOM 0 HG3 ARG A 11 0.709 6.232 -15.917 1.00 75.01 H new ATOM 0 HD2 ARG A 11 1.519 6.899 -13.852 1.00 23.10 H new ATOM 0 HD3 ARG A 11 0.580 5.497 -13.379 1.00 23.10 H new ATOM 0 HE ARG A 11 2.537 4.415 -12.743 1.00 51.50 H new ATOM 0 HH11 ARG A 11 3.285 7.117 -14.889 1.00 73.53 H new ATOM 0 HH12 ARG A 11 5.030 6.967 -14.659 1.00 73.53 H new ATOM 0 HH21 ARG A 11 4.779 4.230 -12.452 1.00 24.55 H new ATOM 0 HH22 ARG A 11 5.872 5.340 -13.285 1.00 24.55 H new ATOM 152 N CYS A 12 1.408 2.712 -18.440 1.00 64.32 N ATOM 153 CA CYS A 12 2.451 2.565 -19.449 1.00 13.10 C ATOM 154 C CYS A 12 1.862 2.647 -20.855 1.00 25.23 C ATOM 155 O CYS A 12 2.341 3.408 -21.697 1.00 12.24 O ATOM 156 CB CYS A 12 3.182 1.234 -19.267 1.00 22.31 C ATOM 157 SG CYS A 12 4.385 1.227 -17.899 1.00 42.30 S ATOM 0 H CYS A 12 1.014 1.831 -18.110 1.00 64.32 H new ATOM 0 HA CYS A 12 3.162 3.382 -19.323 1.00 13.10 H new ATOM 0 HB2 CYS A 12 2.446 0.449 -19.094 1.00 22.31 H new ATOM 0 HB3 CYS A 12 3.700 0.987 -20.194 1.00 22.31 H new ATOM 162 N LEU A 13 0.823 1.858 -21.101 1.00 75.14 N ATOM 163 CA LEU A 13 0.168 1.840 -22.405 1.00 13.51 C ATOM 164 C LEU A 13 -0.437 3.203 -22.729 1.00 21.12 C ATOM 165 O LEU A 13 -0.604 3.557 -23.895 1.00 51.23 O ATOM 166 CB LEU A 13 -0.921 0.766 -22.436 1.00 42.24 C ATOM 167 CG LEU A 13 -2.339 1.238 -22.113 1.00 21.22 C ATOM 168 CD1 LEU A 13 -3.049 1.700 -23.376 1.00 20.22 C ATOM 169 CD2 LEU A 13 -3.127 0.129 -21.431 1.00 11.12 C ATOM 0 H LEU A 13 0.415 1.222 -20.415 1.00 75.14 H new ATOM 0 HA LEU A 13 0.920 1.608 -23.159 1.00 13.51 H new ATOM 0 HB2 LEU A 13 -0.928 0.312 -23.427 1.00 42.24 H new ATOM 0 HB3 LEU A 13 -0.650 -0.018 -21.728 1.00 42.24 H new ATOM 0 HG LEU A 13 -2.273 2.084 -21.429 1.00 21.22 H new ATOM 0 HD11 LEU A 13 -4.057 2.032 -23.126 1.00 20.22 H new ATOM 0 HD12 LEU A 13 -2.495 2.525 -23.823 1.00 20.22 H new ATOM 0 HD13 LEU A 13 -3.105 0.874 -24.085 1.00 20.22 H new ATOM 0 HD21 LEU A 13 -4.134 0.482 -21.208 1.00 11.12 H new ATOM 0 HD22 LEU A 13 -3.184 -0.736 -22.092 1.00 11.12 H new ATOM 0 HD23 LEU A 13 -2.629 -0.154 -20.504 1.00 11.12 H new ATOM 181 N ALA A 14 -0.761 3.963 -21.688 1.00 40.21 N ATOM 182 CA ALA A 14 -1.343 5.288 -21.862 1.00 2.41 C ATOM 183 C ALA A 14 -0.266 6.326 -22.158 1.00 44.25 C ATOM 184 O ALA A 14 -0.544 7.371 -22.746 1.00 3.32 O ATOM 185 CB ALA A 14 -2.133 5.684 -20.624 1.00 12.34 C ATOM 0 H ALA A 14 -0.630 3.684 -20.716 1.00 40.21 H new ATOM 0 HA ALA A 14 -2.020 5.251 -22.716 1.00 2.41 H new ATOM 0 HB1 ALA A 14 -2.562 6.676 -20.768 1.00 12.34 H new ATOM 0 HB2 ALA A 14 -2.933 4.963 -20.457 1.00 12.34 H new ATOM 0 HB3 ALA A 14 -1.471 5.697 -19.759 1.00 12.34 H new ATOM 191 N GLN A 15 0.963 6.031 -21.748 1.00 24.32 N ATOM 192 CA GLN A 15 2.082 6.940 -21.969 1.00 15.10 C ATOM 193 C GLN A 15 2.819 6.593 -23.258 1.00 54.23 C ATOM 194 O GLN A 15 3.957 7.014 -23.466 1.00 71.53 O ATOM 195 CB GLN A 15 3.049 6.890 -20.785 1.00 60.12 C ATOM 196 CG GLN A 15 3.022 8.142 -19.924 1.00 11.22 C ATOM 197 CD GLN A 15 4.195 8.218 -18.967 1.00 23.10 C ATOM 198 OE1 GLN A 15 5.293 8.629 -19.344 1.00 11.51 O ATOM 199 NE2 GLN A 15 3.970 7.820 -17.720 1.00 54.23 N ATOM 0 H GLN A 15 1.210 5.169 -21.261 1.00 24.32 H new ATOM 0 HA GLN A 15 1.684 7.950 -22.061 1.00 15.10 H new ATOM 0 HB2 GLN A 15 2.806 6.027 -20.165 1.00 60.12 H new ATOM 0 HB3 GLN A 15 4.061 6.739 -21.160 1.00 60.12 H new ATOM 0 HG2 GLN A 15 3.026 9.021 -20.568 1.00 11.22 H new ATOM 0 HG3 GLN A 15 2.092 8.167 -19.356 1.00 11.22 H new ATOM 0 HE21 GLN A 15 3.045 7.486 -17.450 1.00 54.23 H new ATOM 0 HE22 GLN A 15 4.723 7.848 -17.032 1.00 54.23 H new ATOM 208 N ARG A 16 2.162 5.824 -24.121 1.00 22.14 N ATOM 209 CA ARG A 16 2.756 5.419 -25.389 1.00 41.21 C ATOM 210 C ARG A 16 3.991 4.552 -25.159 1.00 55.14 C ATOM 211 O ARG A 16 5.064 4.829 -25.694 1.00 42.42 O ATOM 212 CB ARG A 16 3.131 6.650 -26.217 1.00 30.12 C ATOM 213 CG ARG A 16 2.037 7.704 -26.270 1.00 5.31 C ATOM 214 CD ARG A 16 0.814 7.201 -27.019 1.00 72.42 C ATOM 215 NE ARG A 16 -0.412 7.852 -26.565 1.00 72.53 N ATOM 216 CZ ARG A 16 -1.629 7.459 -26.925 1.00 72.01 C ATOM 217 NH1 ARG A 16 -1.782 6.424 -27.739 1.00 22.50 N ATOM 218 NH2 ARG A 16 -2.697 8.102 -26.470 1.00 43.40 N ATOM 0 H ARG A 16 1.218 5.469 -23.965 1.00 22.14 H new ATOM 0 HA ARG A 16 2.018 4.832 -25.936 1.00 41.21 H new ATOM 0 HB2 ARG A 16 4.034 7.096 -25.801 1.00 30.12 H new ATOM 0 HB3 ARG A 16 3.370 6.335 -27.233 1.00 30.12 H new ATOM 0 HG2 ARG A 16 1.753 7.986 -25.256 1.00 5.31 H new ATOM 0 HG3 ARG A 16 2.419 8.602 -26.756 1.00 5.31 H new ATOM 0 HD2 ARG A 16 0.945 7.378 -28.087 1.00 72.42 H new ATOM 0 HD3 ARG A 16 0.724 6.123 -26.883 1.00 72.42 H new ATOM 0 HE ARG A 16 -0.329 8.652 -25.937 1.00 72.53 H new ATOM 0 HH11 ARG A 16 -0.964 5.927 -28.091 1.00 22.50 H new ATOM 0 HH12 ARG A 16 -2.718 6.125 -28.013 1.00 22.50 H new ATOM 0 HH21 ARG A 16 -2.584 8.899 -25.843 1.00 43.40 H new ATOM 0 HH22 ARG A 16 -3.631 7.799 -26.747 1.00 43.40 H new ATOM 232 N ARG A 17 3.830 3.502 -24.360 1.00 54.45 N ATOM 233 CA ARG A 17 4.931 2.596 -24.059 1.00 10.04 C ATOM 234 C ARG A 17 4.501 1.142 -24.229 1.00 72.01 C ATOM 235 O ARG A 17 5.182 0.224 -23.772 1.00 71.20 O ATOM 236 CB ARG A 17 5.433 2.827 -22.632 1.00 70.31 C ATOM 237 CG ARG A 17 5.667 4.291 -22.298 1.00 32.10 C ATOM 238 CD ARG A 17 6.843 4.859 -23.077 1.00 0.05 C ATOM 239 NE ARG A 17 7.629 5.794 -22.276 1.00 23.42 N ATOM 240 CZ ARG A 17 8.580 6.573 -22.779 1.00 11.22 C ATOM 241 NH1 ARG A 17 8.860 6.531 -24.074 1.00 24.30 N ATOM 242 NH2 ARG A 17 9.252 7.398 -21.986 1.00 11.02 N ATOM 0 H ARG A 17 2.948 3.258 -23.910 1.00 54.45 H new ATOM 0 HA ARG A 17 5.740 2.802 -24.760 1.00 10.04 H new ATOM 0 HB2 ARG A 17 4.709 2.414 -21.930 1.00 70.31 H new ATOM 0 HB3 ARG A 17 6.364 2.277 -22.490 1.00 70.31 H new ATOM 0 HG2 ARG A 17 4.768 4.865 -22.524 1.00 32.10 H new ATOM 0 HG3 ARG A 17 5.852 4.396 -21.229 1.00 32.10 H new ATOM 0 HD2 ARG A 17 7.483 4.043 -23.414 1.00 0.05 H new ATOM 0 HD3 ARG A 17 6.476 5.366 -23.970 1.00 0.05 H new ATOM 0 HE ARG A 17 7.437 5.852 -21.276 1.00 23.42 H new ATOM 0 HH11 ARG A 17 8.345 5.899 -24.687 1.00 24.30 H new ATOM 0 HH12 ARG A 17 9.591 7.130 -24.457 1.00 24.30 H new ATOM 0 HH21 ARG A 17 9.038 7.434 -20.989 1.00 11.02 H new ATOM 0 HH22 ARG A 17 9.982 7.996 -22.373 1.00 11.02 H new ATOM 256 N LYS A 18 3.366 0.940 -24.889 1.00 73.24 N ATOM 257 CA LYS A 18 2.844 -0.402 -25.122 1.00 14.43 C ATOM 258 C LYS A 18 2.770 -1.190 -23.818 1.00 71.10 C ATOM 259 O LYS A 18 2.896 -2.414 -23.813 1.00 52.24 O ATOM 260 CB LYS A 18 3.722 -1.145 -26.131 1.00 35.22 C ATOM 261 CG LYS A 18 3.862 -0.426 -27.461 1.00 5.51 C ATOM 262 CD LYS A 18 4.868 -1.118 -28.366 1.00 2.54 C ATOM 263 CE LYS A 18 4.212 -2.212 -29.194 1.00 25.04 C ATOM 264 NZ LYS A 18 4.959 -2.476 -30.455 1.00 20.03 N ATOM 0 H LYS A 18 2.789 1.689 -25.272 1.00 73.24 H new ATOM 0 HA LYS A 18 1.836 -0.308 -25.527 1.00 14.43 H new ATOM 0 HB2 LYS A 18 4.713 -1.290 -25.700 1.00 35.22 H new ATOM 0 HB3 LYS A 18 3.302 -2.135 -26.305 1.00 35.22 H new ATOM 0 HG2 LYS A 18 2.892 -0.385 -27.957 1.00 5.51 H new ATOM 0 HG3 LYS A 18 4.175 0.604 -27.288 1.00 5.51 H new ATOM 0 HD2 LYS A 18 5.328 -0.385 -29.029 1.00 2.54 H new ATOM 0 HD3 LYS A 18 5.667 -1.547 -27.762 1.00 2.54 H new ATOM 0 HE2 LYS A 18 4.156 -3.128 -28.606 1.00 25.04 H new ATOM 0 HE3 LYS A 18 3.188 -1.923 -29.432 1.00 25.04 H new ATOM 0 HZ1 LYS A 18 4.480 -3.228 -30.991 1.00 20.03 H new ATOM 0 HZ2 LYS A 18 4.991 -1.609 -31.028 1.00 20.03 H new ATOM 0 HZ3 LYS A 18 5.928 -2.776 -30.228 1.00 20.03 H new ATOM 278 N GLY A 19 2.563 -0.480 -22.713 1.00 25.01 N ATOM 279 CA GLY A 19 2.475 -1.131 -21.419 1.00 1.23 C ATOM 280 C GLY A 19 3.838 -1.415 -20.818 1.00 53.14 C ATOM 281 O GLY A 19 4.865 -1.094 -21.414 1.00 23.02 O ATOM 0 H GLY A 19 2.455 0.534 -22.691 1.00 25.01 H new ATOM 0 HA2 GLY A 19 1.905 -0.500 -20.737 1.00 1.23 H new ATOM 0 HA3 GLY A 19 1.925 -2.066 -21.523 1.00 1.23 H new ATOM 285 N GLY A 20 3.847 -2.018 -19.633 1.00 53.23 N ATOM 286 CA GLY A 20 5.099 -2.333 -18.971 1.00 31.11 C ATOM 287 C GLY A 20 5.003 -3.578 -18.112 1.00 32.05 C ATOM 288 O GLY A 20 4.214 -4.479 -18.396 1.00 71.35 O ATOM 0 H GLY A 20 3.010 -2.294 -19.120 1.00 53.23 H new ATOM 0 HA2 GLY A 20 5.878 -2.472 -19.721 1.00 31.11 H new ATOM 0 HA3 GLY A 20 5.401 -1.489 -18.350 1.00 31.11 H new ATOM 292 N LYS A 21 5.809 -3.630 -17.057 1.00 31.44 N ATOM 293 CA LYS A 21 5.813 -4.774 -16.152 1.00 72.11 C ATOM 294 C LYS A 21 6.418 -4.399 -14.803 1.00 50.22 C ATOM 295 O LYS A 21 7.094 -3.377 -14.677 1.00 62.42 O ATOM 296 CB LYS A 21 6.595 -5.936 -16.769 1.00 5.52 C ATOM 297 CG LYS A 21 7.989 -5.550 -17.236 1.00 34.35 C ATOM 298 CD LYS A 21 8.075 -5.502 -18.752 1.00 23.32 C ATOM 299 CE LYS A 21 9.456 -5.907 -19.244 1.00 43.02 C ATOM 300 NZ LYS A 21 10.501 -4.929 -18.831 1.00 70.33 N ATOM 0 H LYS A 21 6.468 -2.893 -16.807 1.00 31.44 H new ATOM 0 HA LYS A 21 4.780 -5.083 -15.993 1.00 72.11 H new ATOM 0 HB2 LYS A 21 6.676 -6.739 -16.036 1.00 5.52 H new ATOM 0 HB3 LYS A 21 6.034 -6.332 -17.615 1.00 5.52 H new ATOM 0 HG2 LYS A 21 8.255 -4.576 -16.824 1.00 34.35 H new ATOM 0 HG3 LYS A 21 8.714 -6.267 -16.852 1.00 34.35 H new ATOM 0 HD2 LYS A 21 7.325 -6.166 -19.181 1.00 23.32 H new ATOM 0 HD3 LYS A 21 7.845 -4.495 -19.099 1.00 23.32 H new ATOM 0 HE2 LYS A 21 9.706 -6.893 -18.852 1.00 43.02 H new ATOM 0 HE3 LYS A 21 9.445 -5.989 -20.331 1.00 43.02 H new ATOM 0 HZ1 LYS A 21 11.422 -5.223 -19.214 1.00 70.33 H new ATOM 0 HZ2 LYS A 21 10.258 -3.986 -19.197 1.00 70.33 H new ATOM 0 HZ3 LYS A 21 10.553 -4.894 -17.793 1.00 70.33 H new ATOM 314 N CYS A 22 6.172 -5.232 -13.797 1.00 41.53 N ATOM 315 CA CYS A 22 6.693 -4.988 -12.458 1.00 23.33 C ATOM 316 C CYS A 22 8.087 -5.590 -12.299 1.00 35.25 C ATOM 317 O CYS A 22 8.314 -6.754 -12.630 1.00 1.02 O ATOM 318 CB CYS A 22 5.749 -5.575 -11.406 1.00 42.22 C ATOM 319 SG CYS A 22 5.600 -4.567 -9.896 1.00 52.43 S ATOM 0 H CYS A 22 5.615 -6.082 -13.884 1.00 41.53 H new ATOM 0 HA CYS A 22 6.763 -3.910 -12.313 1.00 23.33 H new ATOM 0 HB2 CYS A 22 4.760 -5.696 -11.848 1.00 42.22 H new ATOM 0 HB3 CYS A 22 6.100 -6.570 -11.133 1.00 42.22 H new ATOM 0 HG CYS A 22 5.117 -5.296 -8.934 1.00 52.43 H new ATOM 324 N LYS A 23 9.016 -4.789 -11.789 1.00 21.32 N ATOM 325 CA LYS A 23 10.387 -5.241 -11.583 1.00 61.23 C ATOM 326 C LYS A 23 10.743 -5.242 -10.100 1.00 43.32 C ATOM 327 O LYS A 23 11.280 -4.264 -9.581 1.00 63.21 O ATOM 328 CB LYS A 23 11.362 -4.346 -12.352 1.00 74.34 C ATOM 329 CG LYS A 23 12.815 -4.764 -12.207 1.00 52.40 C ATOM 330 CD LYS A 23 13.696 -3.589 -11.815 1.00 73.14 C ATOM 331 CE LYS A 23 14.905 -4.043 -11.012 1.00 13.23 C ATOM 332 NZ LYS A 23 14.741 -3.764 -9.558 1.00 73.31 N ATOM 0 H LYS A 23 8.844 -3.823 -11.510 1.00 21.32 H new ATOM 0 HA LYS A 23 10.467 -6.261 -11.958 1.00 61.23 H new ATOM 0 HB2 LYS A 23 11.094 -4.355 -13.408 1.00 74.34 H new ATOM 0 HB3 LYS A 23 11.252 -3.319 -12.003 1.00 74.34 H new ATOM 0 HG2 LYS A 23 12.896 -5.548 -11.454 1.00 52.40 H new ATOM 0 HG3 LYS A 23 13.168 -5.187 -13.147 1.00 52.40 H new ATOM 0 HD2 LYS A 23 14.029 -3.067 -12.712 1.00 73.14 H new ATOM 0 HD3 LYS A 23 13.115 -2.877 -11.229 1.00 73.14 H new ATOM 0 HE2 LYS A 23 15.060 -5.111 -11.162 1.00 13.23 H new ATOM 0 HE3 LYS A 23 15.797 -3.537 -11.381 1.00 13.23 H new ATOM 0 HZ1 LYS A 23 15.662 -3.512 -9.147 1.00 73.31 H new ATOM 0 HZ2 LYS A 23 14.077 -2.974 -9.429 1.00 73.31 H new ATOM 0 HZ3 LYS A 23 14.369 -4.611 -9.082 1.00 73.31 H new ATOM 346 N ASN A 24 10.442 -6.346 -9.424 1.00 53.42 N ATOM 347 CA ASN A 24 10.731 -6.473 -8.000 1.00 63.15 C ATOM 348 C ASN A 24 10.168 -5.288 -7.222 1.00 55.04 C ATOM 349 O ASN A 24 10.858 -4.687 -6.400 1.00 54.12 O ATOM 350 CB ASN A 24 12.241 -6.575 -7.773 1.00 32.30 C ATOM 351 CG ASN A 24 12.821 -7.867 -8.316 1.00 43.44 C ATOM 352 OD1 ASN A 24 12.856 -8.884 -7.624 1.00 64.13 O ATOM 353 ND2 ASN A 24 13.281 -7.831 -9.562 1.00 14.41 N ATOM 0 H ASN A 24 9.998 -7.165 -9.839 1.00 53.42 H new ATOM 0 HA ASN A 24 10.252 -7.383 -7.637 1.00 63.15 H new ATOM 0 HB2 ASN A 24 12.735 -5.729 -8.250 1.00 32.30 H new ATOM 0 HB3 ASN A 24 12.451 -6.506 -6.706 1.00 32.30 H new ATOM 0 HD21 ASN A 24 13.684 -8.669 -9.981 1.00 14.41 H new ATOM 0 HD22 ASN A 24 13.232 -6.965 -10.099 1.00 14.41 H new ATOM 360 N GLY A 25 8.907 -4.958 -7.488 1.00 42.13 N ATOM 361 CA GLY A 25 8.271 -3.847 -6.805 1.00 5.41 C ATOM 362 C GLY A 25 8.263 -2.581 -7.639 1.00 60.22 C ATOM 363 O GLY A 25 7.401 -1.720 -7.464 1.00 51.22 O ATOM 0 H GLY A 25 8.315 -5.441 -8.164 1.00 42.13 H new ATOM 0 HA2 GLY A 25 7.246 -4.119 -6.553 1.00 5.41 H new ATOM 0 HA3 GLY A 25 8.791 -3.656 -5.866 1.00 5.41 H new ATOM 367 N ASP A 26 9.225 -2.467 -8.548 1.00 25.13 N ATOM 368 CA ASP A 26 9.326 -1.297 -9.412 1.00 42.02 C ATOM 369 C ASP A 26 8.377 -1.416 -10.601 1.00 22.04 C ATOM 370 O ASP A 26 7.720 -2.441 -10.784 1.00 21.22 O ATOM 371 CB ASP A 26 10.763 -1.124 -9.907 1.00 2.25 C ATOM 372 CG ASP A 26 11.711 -0.709 -8.798 1.00 53.11 C ATOM 373 OD1 ASP A 26 11.406 0.277 -8.096 1.00 13.34 O ATOM 374 OD2 ASP A 26 12.758 -1.370 -8.634 1.00 13.23 O ATOM 0 H ASP A 26 9.946 -3.171 -8.706 1.00 25.13 H new ATOM 0 HA ASP A 26 9.042 -0.421 -8.829 1.00 42.02 H new ATOM 0 HB2 ASP A 26 11.109 -2.060 -10.345 1.00 2.25 H new ATOM 0 HB3 ASP A 26 10.784 -0.375 -10.698 1.00 2.25 H new ATOM 379 N CYS A 27 8.309 -0.361 -11.405 1.00 44.32 N ATOM 380 CA CYS A 27 7.440 -0.345 -12.575 1.00 60.13 C ATOM 381 C CYS A 27 8.203 0.116 -13.814 1.00 11.43 C ATOM 382 O CYS A 27 8.539 1.293 -13.947 1.00 13.43 O ATOM 383 CB CYS A 27 6.239 0.571 -12.332 1.00 71.31 C ATOM 384 SG CYS A 27 5.106 0.704 -13.752 1.00 74.21 S ATOM 0 H CYS A 27 8.846 0.495 -11.267 1.00 44.32 H new ATOM 0 HA CYS A 27 7.085 -1.361 -12.746 1.00 60.13 H new ATOM 0 HB2 CYS A 27 5.683 0.202 -11.470 1.00 71.31 H new ATOM 0 HB3 CYS A 27 6.601 1.567 -12.075 1.00 71.31 H new ATOM 0 HG CYS A 27 4.742 -0.485 -14.129 1.00 74.21 H new ATOM 389 N VAL A 28 8.473 -0.819 -14.718 1.00 64.33 N ATOM 390 CA VAL A 28 9.195 -0.509 -15.947 1.00 21.44 C ATOM 391 C VAL A 28 8.258 -0.506 -17.149 1.00 32.41 C ATOM 392 O VAL A 28 7.458 -1.425 -17.329 1.00 14.04 O ATOM 393 CB VAL A 28 10.333 -1.517 -16.199 1.00 15.12 C ATOM 394 CG1 VAL A 28 11.190 -1.072 -17.374 1.00 11.54 C ATOM 395 CG2 VAL A 28 11.178 -1.689 -14.946 1.00 62.51 C ATOM 0 H VAL A 28 8.203 -1.798 -14.623 1.00 64.33 H new ATOM 0 HA VAL A 28 9.622 0.486 -15.821 1.00 21.44 H new ATOM 0 HB VAL A 28 9.892 -2.482 -16.448 1.00 15.12 H new ATOM 0 HG11 VAL A 28 11.988 -1.796 -17.537 1.00 11.54 H new ATOM 0 HG12 VAL A 28 10.573 -1.005 -18.270 1.00 11.54 H new ATOM 0 HG13 VAL A 28 11.624 -0.096 -17.159 1.00 11.54 H new ATOM 0 HG21 VAL A 28 11.977 -2.404 -15.141 1.00 62.51 H new ATOM 0 HG22 VAL A 28 11.611 -0.729 -14.665 1.00 62.51 H new ATOM 0 HG23 VAL A 28 10.552 -2.057 -14.133 1.00 62.51 H new ATOM 405 N CYS A 29 8.362 0.532 -17.971 1.00 2.40 N ATOM 406 CA CYS A 29 7.524 0.656 -19.158 1.00 3.55 C ATOM 407 C CYS A 29 8.301 0.276 -20.414 1.00 64.34 C ATOM 408 O CYS A 29 9.320 0.887 -20.736 1.00 4.33 O ATOM 409 CB CYS A 29 6.994 2.086 -19.286 1.00 21.11 C ATOM 410 SG CYS A 29 5.625 2.476 -18.150 1.00 33.24 S ATOM 0 H CYS A 29 9.019 1.301 -17.837 1.00 2.40 H new ATOM 0 HA CYS A 29 6.682 -0.029 -19.052 1.00 3.55 H new ATOM 0 HB2 CYS A 29 7.812 2.783 -19.105 1.00 21.11 H new ATOM 0 HB3 CYS A 29 6.659 2.248 -20.311 1.00 21.11 H new ATOM 415 N ARG A 30 7.813 -0.738 -21.121 1.00 74.21 N ATOM 416 CA ARG A 30 8.461 -1.201 -22.342 1.00 22.41 C ATOM 417 C ARG A 30 8.071 -0.327 -23.530 1.00 61.01 C ATOM 418 O ARG A 30 8.584 -0.501 -24.636 1.00 1.43 O ATOM 419 CB ARG A 30 8.087 -2.658 -22.622 1.00 41.04 C ATOM 420 CG ARG A 30 9.197 -3.645 -22.298 1.00 15.01 C ATOM 421 CD ARG A 30 9.059 -4.924 -23.109 1.00 41.11 C ATOM 422 NE ARG A 30 7.800 -5.613 -22.836 1.00 45.52 N ATOM 423 CZ ARG A 30 7.523 -6.836 -23.272 1.00 72.30 C ATOM 424 NH1 ARG A 30 8.411 -7.503 -23.997 1.00 14.30 N ATOM 425 NH2 ARG A 30 6.355 -7.396 -22.982 1.00 62.12 N ATOM 0 H ARG A 30 6.971 -1.255 -20.869 1.00 74.21 H new ATOM 0 HA ARG A 30 9.539 -1.131 -22.200 1.00 22.41 H new ATOM 0 HB2 ARG A 30 7.202 -2.915 -22.040 1.00 41.04 H new ATOM 0 HB3 ARG A 30 7.818 -2.759 -23.673 1.00 41.04 H new ATOM 0 HG2 ARG A 30 10.164 -3.186 -22.502 1.00 15.01 H new ATOM 0 HG3 ARG A 30 9.175 -3.883 -21.235 1.00 15.01 H new ATOM 0 HD2 ARG A 30 9.120 -4.688 -24.171 1.00 41.11 H new ATOM 0 HD3 ARG A 30 9.892 -5.589 -22.882 1.00 41.11 H new ATOM 0 HE ARG A 30 7.096 -5.128 -22.280 1.00 45.52 H new ATOM 0 HH11 ARG A 30 9.310 -7.077 -24.221 1.00 14.30 H new ATOM 0 HH12 ARG A 30 8.195 -8.442 -24.330 1.00 14.30 H new ATOM 0 HH21 ARG A 30 5.670 -6.887 -22.424 1.00 62.12 H new ATOM 0 HH22 ARG A 30 6.143 -8.336 -23.317 1.00 62.12 H new TER 439 ARG A 30