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 -146:sc= -20.4! USER MOD Set 1.2: A 27 CYS SG : rot -142:sc= -22.1! USER MOD Set 2.1: A 3 CYS SG : rot -43:sc= -20.6! USER MOD Set 2.2: A 22 CYS SG : rot -135:sc= -19.3! USER MOD Single : A 1 PHE N :NH3+ 143:sc= 0.239 (180deg=0.0458) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= -0.471 X(o=-0.47,f=-0.21) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 18 LYS NZ :NH3+ -171:sc= 0.428 (180deg=0.259) USER MOD Single : A 21 LYS NZ :NH3+ 148:sc=-0.00623 (180deg=-1.26) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.21) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 2.955 0.297 -0.980 1.00 5.32 N ATOM 2 CA PHE A 1 2.669 -0.222 -2.312 1.00 64.20 C ATOM 3 C PHE A 1 2.778 -1.744 -2.337 1.00 73.11 C ATOM 4 O PHE A 1 3.316 -2.354 -1.413 1.00 61.14 O ATOM 5 CB PHE A 1 3.630 0.386 -3.337 1.00 35.43 C ATOM 6 CG PHE A 1 3.520 1.879 -3.448 1.00 52.44 C ATOM 7 CD1 PHE A 1 2.393 2.465 -4.004 1.00 24.12 C ATOM 8 CD2 PHE A 1 4.543 2.698 -2.998 1.00 14.13 C ATOM 9 CE1 PHE A 1 2.290 3.839 -4.108 1.00 44.25 C ATOM 10 CE2 PHE A 1 4.445 4.073 -3.099 1.00 40.23 C ATOM 11 CZ PHE A 1 3.317 4.644 -3.655 1.00 11.34 C ATOM 0 H1 PHE A 1 3.476 1.193 -1.061 1.00 5.32 H new ATOM 0 H2 PHE A 1 2.062 0.461 -0.472 1.00 5.32 H new ATOM 0 H3 PHE A 1 3.531 -0.392 -0.455 1.00 5.32 H new ATOM 0 HA PHE A 1 1.648 0.057 -2.572 1.00 64.20 H new ATOM 0 HB2 PHE A 1 4.652 0.124 -3.065 1.00 35.43 H new ATOM 0 HB3 PHE A 1 3.436 -0.058 -4.313 1.00 35.43 H new ATOM 0 HD1 PHE A 1 1.587 1.841 -4.360 1.00 24.12 H new ATOM 0 HD2 PHE A 1 5.428 2.257 -2.563 1.00 14.13 H new ATOM 0 HE1 PHE A 1 1.407 4.283 -4.543 1.00 44.25 H new ATOM 0 HE2 PHE A 1 5.249 4.700 -2.744 1.00 40.23 H new ATOM 0 HZ PHE A 1 3.238 5.718 -3.735 1.00 11.34 H new ATOM 21 N SER A 2 2.262 -2.351 -3.401 1.00 54.43 N ATOM 22 CA SER A 2 2.296 -3.801 -3.546 1.00 33.32 C ATOM 23 C SER A 2 2.582 -4.197 -4.991 1.00 51.43 C ATOM 24 O SER A 2 2.180 -5.268 -5.445 1.00 60.35 O ATOM 25 CB SER A 2 0.969 -4.412 -3.091 1.00 55.44 C ATOM 26 OG SER A 2 1.170 -5.678 -2.488 1.00 14.11 O ATOM 0 H SER A 2 1.815 -1.860 -4.176 1.00 54.43 H new ATOM 0 HA SER A 2 3.099 -4.185 -2.917 1.00 33.32 H new ATOM 0 HB2 SER A 2 0.481 -3.742 -2.383 1.00 55.44 H new ATOM 0 HB3 SER A 2 0.301 -4.515 -3.946 1.00 55.44 H new ATOM 0 HG SER A 2 0.307 -6.046 -2.205 1.00 14.11 H new ATOM 32 N CYS A 3 3.279 -3.323 -5.710 1.00 24.11 N ATOM 33 CA CYS A 3 3.620 -3.578 -7.104 1.00 62.32 C ATOM 34 C CYS A 3 2.373 -3.919 -7.915 1.00 44.34 C ATOM 35 O CYS A 3 2.196 -5.056 -8.353 1.00 11.15 O ATOM 36 CB CYS A 3 4.634 -4.720 -7.202 1.00 74.35 C ATOM 37 SG CYS A 3 5.663 -4.674 -8.705 1.00 12.21 S ATOM 0 H CYS A 3 3.619 -2.431 -5.349 1.00 24.11 H new ATOM 0 HA CYS A 3 4.063 -2.671 -7.516 1.00 62.32 H new ATOM 0 HB2 CYS A 3 5.285 -4.690 -6.328 1.00 74.35 H new ATOM 0 HB3 CYS A 3 4.100 -5.670 -7.169 1.00 74.35 H new ATOM 0 HG CYS A 3 4.918 -4.394 -9.733 1.00 12.21 H new ATOM 42 N ASP A 4 1.513 -2.926 -8.113 1.00 5.44 N ATOM 43 CA ASP A 4 0.284 -3.118 -8.872 1.00 73.53 C ATOM 44 C ASP A 4 0.574 -3.181 -10.369 1.00 15.13 C ATOM 45 O ASP A 4 0.718 -2.150 -11.027 1.00 74.33 O ATOM 46 CB ASP A 4 -0.705 -1.989 -8.578 1.00 70.23 C ATOM 47 CG ASP A 4 -1.897 -2.460 -7.768 1.00 52.45 C ATOM 48 OD1 ASP A 4 -1.701 -2.861 -6.603 1.00 23.24 O ATOM 49 OD2 ASP A 4 -3.027 -2.427 -8.301 1.00 23.21 O ATOM 0 H ASP A 4 1.645 -1.979 -7.758 1.00 5.44 H new ATOM 0 HA ASP A 4 -0.158 -4.066 -8.566 1.00 73.53 H new ATOM 0 HB2 ASP A 4 -0.193 -1.193 -8.037 1.00 70.23 H new ATOM 0 HB3 ASP A 4 -1.054 -1.562 -9.518 1.00 70.23 H new ATOM 54 N HIS A 5 0.659 -4.397 -10.900 1.00 13.53 N ATOM 55 CA HIS A 5 0.932 -4.593 -12.319 1.00 21.42 C ATOM 56 C HIS A 5 -0.141 -3.928 -13.176 1.00 65.31 C ATOM 57 O HIS A 5 0.117 -3.533 -14.313 1.00 53.20 O ATOM 58 CB HIS A 5 1.008 -6.086 -12.643 1.00 13.30 C ATOM 59 CG HIS A 5 1.203 -6.373 -14.100 1.00 21.02 C ATOM 60 ND1 HIS A 5 2.445 -6.554 -14.671 1.00 50.44 N ATOM 61 CD2 HIS A 5 0.305 -6.513 -15.103 1.00 1.51 C ATOM 62 CE1 HIS A 5 2.302 -6.790 -15.963 1.00 45.03 C ATOM 63 NE2 HIS A 5 1.013 -6.771 -16.251 1.00 4.14 N ATOM 0 H HIS A 5 0.543 -5.260 -10.369 1.00 13.53 H new ATOM 0 HA HIS A 5 1.892 -4.130 -12.547 1.00 21.42 H new ATOM 0 HB2 HIS A 5 1.829 -6.530 -12.080 1.00 13.30 H new ATOM 0 HB3 HIS A 5 0.092 -6.570 -12.305 1.00 13.30 H new ATOM 0 HD2 HIS A 5 -0.769 -6.436 -15.017 1.00 1.51 H new ATOM 0 HE1 HIS A 5 3.103 -6.968 -16.665 1.00 45.03 H new ATOM 0 HE2 HIS A 5 0.609 -6.923 -17.175 1.00 4.14 H new ATOM 71 N SER A 6 -1.343 -3.809 -12.623 1.00 75.33 N ATOM 72 CA SER A 6 -2.456 -3.196 -13.339 1.00 73.41 C ATOM 73 C SER A 6 -2.208 -1.707 -13.557 1.00 1.25 C ATOM 74 O SER A 6 -2.214 -1.224 -14.689 1.00 23.35 O ATOM 75 CB SER A 6 -3.761 -3.400 -12.567 1.00 11.14 C ATOM 76 OG SER A 6 -4.550 -4.418 -13.157 1.00 62.41 O ATOM 0 H SER A 6 -1.572 -4.129 -11.682 1.00 75.33 H new ATOM 0 HA SER A 6 -2.539 -3.679 -14.313 1.00 73.41 H new ATOM 0 HB2 SER A 6 -3.538 -3.662 -11.533 1.00 11.14 H new ATOM 0 HB3 SER A 6 -4.324 -2.467 -12.545 1.00 11.14 H new ATOM 0 HG SER A 6 -5.377 -4.530 -12.644 1.00 62.41 H new ATOM 82 N ALA A 7 -1.990 -0.984 -12.463 1.00 10.11 N ATOM 83 CA ALA A 7 -1.738 0.450 -12.533 1.00 25.03 C ATOM 84 C ALA A 7 -0.618 0.763 -13.519 1.00 63.25 C ATOM 85 O ALA A 7 -0.729 1.684 -14.329 1.00 20.00 O ATOM 86 CB ALA A 7 -1.395 0.993 -11.153 1.00 52.44 C ATOM 0 H ALA A 7 -1.983 -1.368 -11.518 1.00 10.11 H new ATOM 0 HA ALA A 7 -2.646 0.937 -12.888 1.00 25.03 H new ATOM 0 HB1 ALA A 7 -1.209 2.065 -11.220 1.00 52.44 H new ATOM 0 HB2 ALA A 7 -2.227 0.811 -10.473 1.00 52.44 H new ATOM 0 HB3 ALA A 7 -0.503 0.493 -10.777 1.00 52.44 H new ATOM 92 N CYS A 8 0.461 -0.009 -13.447 1.00 25.04 N ATOM 93 CA CYS A 8 1.603 0.186 -14.332 1.00 71.13 C ATOM 94 C CYS A 8 1.236 -0.151 -15.775 1.00 31.13 C ATOM 95 O CYS A 8 1.535 0.608 -16.696 1.00 14.43 O ATOM 96 CB CYS A 8 2.781 -0.679 -13.879 1.00 14.12 C ATOM 97 SG CYS A 8 3.352 -0.328 -12.185 1.00 41.30 S ATOM 0 H CYS A 8 0.568 -0.777 -12.784 1.00 25.04 H new ATOM 0 HA CYS A 8 1.893 1.236 -14.284 1.00 71.13 H new ATOM 0 HB2 CYS A 8 2.494 -1.728 -13.944 1.00 14.12 H new ATOM 0 HB3 CYS A 8 3.612 -0.533 -14.569 1.00 14.12 H new ATOM 0 HG CYS A 8 4.639 -0.498 -12.117 1.00 41.30 H new ATOM 102 N ALA A 9 0.586 -1.295 -15.962 1.00 62.22 N ATOM 103 CA ALA A 9 0.176 -1.732 -17.291 1.00 23.00 C ATOM 104 C ALA A 9 -0.594 -0.634 -18.016 1.00 72.14 C ATOM 105 O ALA A 9 -0.310 -0.323 -19.173 1.00 74.13 O ATOM 106 CB ALA A 9 -0.666 -2.995 -17.195 1.00 33.33 C ATOM 0 H ALA A 9 0.332 -1.936 -15.210 1.00 62.22 H new ATOM 0 HA ALA A 9 1.074 -1.951 -17.868 1.00 23.00 H new ATOM 0 HB1 ALA A 9 -0.965 -3.310 -18.195 1.00 33.33 H new ATOM 0 HB2 ALA A 9 -0.082 -3.786 -16.725 1.00 33.33 H new ATOM 0 HB3 ALA A 9 -1.555 -2.795 -16.597 1.00 33.33 H new ATOM 112 N VAL A 10 -1.571 -0.050 -17.330 1.00 30.15 N ATOM 113 CA VAL A 10 -2.382 1.014 -17.909 1.00 35.24 C ATOM 114 C VAL A 10 -1.568 2.290 -18.089 1.00 60.23 C ATOM 115 O VAL A 10 -1.588 2.905 -19.155 1.00 44.24 O ATOM 116 CB VAL A 10 -3.612 1.322 -17.033 1.00 44.10 C ATOM 117 CG1 VAL A 10 -4.484 2.381 -17.690 1.00 45.12 C ATOM 118 CG2 VAL A 10 -4.408 0.053 -16.768 1.00 1.42 C ATOM 0 H VAL A 10 -1.820 -0.296 -16.372 1.00 30.15 H new ATOM 0 HA VAL A 10 -2.718 0.661 -18.884 1.00 35.24 H new ATOM 0 HB VAL A 10 -3.266 1.713 -16.076 1.00 44.10 H new ATOM 0 HG11 VAL A 10 -5.347 2.585 -17.057 1.00 45.12 H new ATOM 0 HG12 VAL A 10 -3.907 3.296 -17.823 1.00 45.12 H new ATOM 0 HG13 VAL A 10 -4.823 2.022 -18.661 1.00 45.12 H new ATOM 0 HG21 VAL A 10 -5.273 0.289 -16.148 1.00 1.42 H new ATOM 0 HG22 VAL A 10 -4.745 -0.370 -17.715 1.00 1.42 H new ATOM 0 HG23 VAL A 10 -3.778 -0.671 -16.251 1.00 1.42 H new ATOM 128 N ARG A 11 -0.852 2.682 -17.040 1.00 60.35 N ATOM 129 CA ARG A 11 -0.030 3.885 -17.083 1.00 15.41 C ATOM 130 C ARG A 11 1.015 3.792 -18.191 1.00 34.52 C ATOM 131 O ARG A 11 1.530 4.806 -18.661 1.00 12.53 O ATOM 132 CB ARG A 11 0.658 4.106 -15.735 1.00 2.31 C ATOM 133 CG ARG A 11 1.246 5.499 -15.572 1.00 73.31 C ATOM 134 CD ARG A 11 1.514 5.823 -14.111 1.00 31.33 C ATOM 135 NE ARG A 11 2.866 5.448 -13.706 1.00 45.55 N ATOM 136 CZ ARG A 11 3.471 5.933 -12.628 1.00 25.45 C ATOM 137 NH1 ARG A 11 2.847 6.805 -11.849 1.00 10.14 N ATOM 138 NH2 ARG A 11 4.704 5.544 -12.326 1.00 34.55 N ATOM 0 H ARG A 11 -0.825 2.184 -16.150 1.00 60.35 H new ATOM 0 HA ARG A 11 -0.682 4.733 -17.294 1.00 15.41 H new ATOM 0 HB2 ARG A 11 -0.062 3.929 -14.936 1.00 2.31 H new ATOM 0 HB3 ARG A 11 1.453 3.369 -15.617 1.00 2.31 H new ATOM 0 HG2 ARG A 11 2.175 5.572 -16.138 1.00 73.31 H new ATOM 0 HG3 ARG A 11 0.560 6.236 -15.989 1.00 73.31 H new ATOM 0 HD2 ARG A 11 1.368 6.890 -13.944 1.00 31.33 H new ATOM 0 HD3 ARG A 11 0.790 5.301 -13.485 1.00 31.33 H new ATOM 0 HE ARG A 11 3.373 4.777 -14.283 1.00 45.55 H new ATOM 0 HH11 ARG A 11 1.899 7.105 -12.077 1.00 10.14 H new ATOM 0 HH12 ARG A 11 3.315 7.176 -11.022 1.00 10.14 H new ATOM 0 HH21 ARG A 11 5.187 4.872 -12.922 1.00 34.55 H new ATOM 0 HH22 ARG A 11 5.168 5.917 -11.498 1.00 34.55 H new ATOM 152 N CYS A 12 1.324 2.567 -18.603 1.00 74.24 N ATOM 153 CA CYS A 12 2.308 2.339 -19.655 1.00 35.03 C ATOM 154 C CYS A 12 1.656 2.404 -21.033 1.00 73.00 C ATOM 155 O CYS A 12 2.127 3.115 -21.922 1.00 15.22 O ATOM 156 CB CYS A 12 2.985 0.981 -19.462 1.00 61.24 C ATOM 157 SG CYS A 12 4.252 0.961 -18.154 1.00 64.30 S ATOM 0 H CYS A 12 0.907 1.717 -18.224 1.00 74.24 H new ATOM 0 HA CYS A 12 3.060 3.125 -19.592 1.00 35.03 H new ATOM 0 HB2 CYS A 12 2.223 0.238 -19.227 1.00 61.24 H new ATOM 0 HB3 CYS A 12 3.445 0.679 -20.403 1.00 61.24 H new ATOM 162 N LEU A 13 0.570 1.658 -21.204 1.00 22.45 N ATOM 163 CA LEU A 13 -0.148 1.630 -22.473 1.00 64.03 C ATOM 164 C LEU A 13 -0.704 3.009 -22.814 1.00 72.43 C ATOM 165 O LEU A 13 -0.912 3.333 -23.983 1.00 2.30 O ATOM 166 CB LEU A 13 -1.284 0.608 -22.417 1.00 15.12 C ATOM 167 CG LEU A 13 -2.662 1.157 -22.043 1.00 70.41 C ATOM 168 CD1 LEU A 13 -3.411 1.611 -23.286 1.00 43.42 C ATOM 169 CD2 LEU A 13 -3.466 0.109 -21.287 1.00 72.34 C ATOM 0 H LEU A 13 0.167 1.064 -20.479 1.00 22.45 H new ATOM 0 HA LEU A 13 0.555 1.339 -23.254 1.00 64.03 H new ATOM 0 HB2 LEU A 13 -1.360 0.125 -23.391 1.00 15.12 H new ATOM 0 HB3 LEU A 13 -1.015 -0.165 -21.697 1.00 15.12 H new ATOM 0 HG LEU A 13 -2.524 2.020 -21.392 1.00 70.41 H new ATOM 0 HD11 LEU A 13 -4.389 1.998 -23.000 1.00 43.42 H new ATOM 0 HD12 LEU A 13 -2.843 2.394 -23.787 1.00 43.42 H new ATOM 0 HD13 LEU A 13 -3.539 0.766 -23.963 1.00 43.42 H new ATOM 0 HD21 LEU A 13 -4.443 0.517 -21.029 1.00 72.34 H new ATOM 0 HD22 LEU A 13 -3.595 -0.773 -21.914 1.00 72.34 H new ATOM 0 HD23 LEU A 13 -2.936 -0.168 -20.376 1.00 72.34 H new ATOM 181 N ALA A 14 -0.942 3.816 -21.786 1.00 4.12 N ATOM 182 CA ALA A 14 -1.470 5.161 -21.977 1.00 3.22 C ATOM 183 C ALA A 14 -0.362 6.137 -22.359 1.00 61.20 C ATOM 184 O ALA A 14 -0.620 7.175 -22.968 1.00 30.32 O ATOM 185 CB ALA A 14 -2.180 5.633 -20.717 1.00 3.24 C ATOM 0 H ALA A 14 -0.778 3.562 -20.812 1.00 4.12 H new ATOM 0 HA ALA A 14 -2.189 5.129 -22.796 1.00 3.22 H new ATOM 0 HB1 ALA A 14 -2.569 6.639 -20.874 1.00 3.24 H new ATOM 0 HB2 ALA A 14 -3.004 4.957 -20.488 1.00 3.24 H new ATOM 0 HB3 ALA A 14 -1.476 5.642 -19.885 1.00 3.24 H new ATOM 191 N GLN A 15 0.871 5.797 -21.997 1.00 31.50 N ATOM 192 CA GLN A 15 2.017 6.644 -22.302 1.00 4.45 C ATOM 193 C GLN A 15 2.674 6.222 -23.611 1.00 63.15 C ATOM 194 O GLN A 15 3.819 6.581 -23.887 1.00 23.40 O ATOM 195 CB GLN A 15 3.038 6.586 -21.164 1.00 10.35 C ATOM 196 CG GLN A 15 3.110 7.865 -20.345 1.00 41.31 C ATOM 197 CD GLN A 15 4.332 7.917 -19.449 1.00 33.52 C ATOM 198 OE1 GLN A 15 5.424 8.275 -19.889 1.00 63.01 O ATOM 199 NE2 GLN A 15 4.153 7.558 -18.183 1.00 31.51 N ATOM 0 H GLN A 15 1.101 4.941 -21.492 1.00 31.50 H new ATOM 0 HA GLN A 15 1.660 7.668 -22.410 1.00 4.45 H new ATOM 0 HB2 GLN A 15 2.787 5.756 -20.504 1.00 10.35 H new ATOM 0 HB3 GLN A 15 4.023 6.376 -21.581 1.00 10.35 H new ATOM 0 HG2 GLN A 15 3.121 8.722 -21.018 1.00 41.31 H new ATOM 0 HG3 GLN A 15 2.212 7.951 -19.733 1.00 41.31 H new ATOM 0 HE21 GLN A 15 3.230 7.268 -17.861 1.00 31.51 H new ATOM 0 HE22 GLN A 15 4.939 7.572 -17.533 1.00 31.51 H new ATOM 208 N ARG A 16 1.942 5.457 -24.415 1.00 41.52 N ATOM 209 CA ARG A 16 2.454 4.985 -25.696 1.00 25.24 C ATOM 210 C ARG A 16 3.657 4.068 -25.495 1.00 23.42 C ATOM 211 O ARG A 16 4.715 4.276 -26.089 1.00 4.13 O ATOM 212 CB ARG A 16 2.845 6.169 -26.582 1.00 0.25 C ATOM 213 CG ARG A 16 1.776 7.246 -26.665 1.00 14.12 C ATOM 214 CD ARG A 16 2.203 8.386 -27.577 1.00 34.24 C ATOM 215 NE ARG A 16 1.580 9.652 -27.199 1.00 23.34 N ATOM 216 CZ ARG A 16 1.692 10.767 -27.911 1.00 54.13 C ATOM 217 NH1 ARG A 16 2.397 10.773 -29.034 1.00 22.22 N ATOM 218 NH2 ARG A 16 1.096 11.880 -27.502 1.00 31.22 N ATOM 0 H ARG A 16 0.993 5.151 -24.202 1.00 41.52 H new ATOM 0 HA ARG A 16 1.664 4.418 -26.188 1.00 25.24 H new ATOM 0 HB2 ARG A 16 3.765 6.611 -26.199 1.00 0.25 H new ATOM 0 HB3 ARG A 16 3.061 5.805 -27.586 1.00 0.25 H new ATOM 0 HG2 ARG A 16 0.848 6.811 -27.035 1.00 14.12 H new ATOM 0 HG3 ARG A 16 1.571 7.634 -25.667 1.00 14.12 H new ATOM 0 HD2 ARG A 16 3.287 8.491 -27.543 1.00 34.24 H new ATOM 0 HD3 ARG A 16 1.939 8.145 -28.607 1.00 34.24 H new ATOM 0 HE ARG A 16 1.029 9.681 -26.341 1.00 23.34 H new ATOM 0 HH11 ARG A 16 2.855 9.919 -29.353 1.00 22.22 H new ATOM 0 HH12 ARG A 16 2.481 11.631 -29.579 1.00 22.22 H new ATOM 0 HH21 ARG A 16 0.551 11.879 -26.640 1.00 31.22 H new ATOM 0 HH22 ARG A 16 1.183 12.736 -28.050 1.00 31.22 H new ATOM 232 N ARG A 17 3.487 3.053 -24.654 1.00 23.14 N ATOM 233 CA ARG A 17 4.559 2.105 -24.373 1.00 41.21 C ATOM 234 C ARG A 17 4.055 0.669 -24.474 1.00 33.44 C ATOM 235 O ARG A 17 4.714 -0.266 -24.018 1.00 63.04 O ATOM 236 CB ARG A 17 5.140 2.357 -22.980 1.00 74.13 C ATOM 237 CG ARG A 17 5.500 3.811 -22.724 1.00 53.22 C ATOM 238 CD ARG A 17 6.571 4.298 -23.688 1.00 34.11 C ATOM 239 NE ARG A 17 7.766 4.762 -22.989 1.00 11.22 N ATOM 240 CZ ARG A 17 7.828 5.909 -22.322 1.00 42.51 C ATOM 241 NH1 ARG A 17 6.769 6.705 -22.264 1.00 31.31 N ATOM 242 NH2 ARG A 17 8.952 6.263 -21.711 1.00 51.04 N ATOM 0 H ARG A 17 2.617 2.866 -24.155 1.00 23.14 H new ATOM 0 HA ARG A 17 5.342 2.250 -25.117 1.00 41.21 H new ATOM 0 HB2 ARG A 17 4.418 2.033 -22.230 1.00 74.13 H new ATOM 0 HB3 ARG A 17 6.031 1.743 -22.851 1.00 74.13 H new ATOM 0 HG2 ARG A 17 4.609 4.431 -22.825 1.00 53.22 H new ATOM 0 HG3 ARG A 17 5.853 3.925 -21.699 1.00 53.22 H new ATOM 0 HD2 ARG A 17 6.840 3.491 -24.369 1.00 34.11 H new ATOM 0 HD3 ARG A 17 6.170 5.108 -24.297 1.00 34.11 H new ATOM 0 HE ARG A 17 8.599 4.173 -23.014 1.00 11.22 H new ATOM 0 HH11 ARG A 17 5.903 6.437 -22.732 1.00 31.31 H new ATOM 0 HH12 ARG A 17 6.820 7.585 -21.751 1.00 31.31 H new ATOM 0 HH21 ARG A 17 9.769 5.654 -21.753 1.00 51.04 H new ATOM 0 HH22 ARG A 17 8.999 7.144 -21.199 1.00 51.04 H new ATOM 256 N LYS A 18 2.881 0.500 -25.072 1.00 74.24 N ATOM 257 CA LYS A 18 2.287 -0.822 -25.234 1.00 53.11 C ATOM 258 C LYS A 18 2.240 -1.564 -23.902 1.00 64.35 C ATOM 259 O LYS A 18 2.310 -2.792 -23.862 1.00 43.13 O ATOM 260 CB LYS A 18 3.079 -1.638 -26.258 1.00 2.01 C ATOM 261 CG LYS A 18 2.210 -2.295 -27.316 1.00 20.52 C ATOM 262 CD LYS A 18 2.870 -3.541 -27.884 1.00 54.34 C ATOM 263 CE LYS A 18 2.374 -4.800 -27.190 1.00 62.12 C ATOM 264 NZ LYS A 18 3.019 -4.991 -25.862 1.00 23.53 N ATOM 0 H LYS A 18 2.321 1.263 -25.453 1.00 74.24 H new ATOM 0 HA LYS A 18 1.266 -0.693 -25.594 1.00 53.11 H new ATOM 0 HB2 LYS A 18 3.803 -0.986 -26.748 1.00 2.01 H new ATOM 0 HB3 LYS A 18 3.646 -2.409 -25.736 1.00 2.01 H new ATOM 0 HG2 LYS A 18 1.245 -2.558 -26.883 1.00 20.52 H new ATOM 0 HG3 LYS A 18 2.016 -1.586 -28.121 1.00 20.52 H new ATOM 0 HD2 LYS A 18 2.664 -3.608 -28.952 1.00 54.34 H new ATOM 0 HD3 LYS A 18 3.952 -3.464 -27.772 1.00 54.34 H new ATOM 0 HE2 LYS A 18 1.293 -4.743 -27.064 1.00 62.12 H new ATOM 0 HE3 LYS A 18 2.577 -5.666 -27.820 1.00 62.12 H new ATOM 0 HZ1 LYS A 18 2.773 -5.930 -25.489 1.00 23.53 H new ATOM 0 HZ2 LYS A 18 4.051 -4.918 -25.964 1.00 23.53 H new ATOM 0 HZ3 LYS A 18 2.683 -4.259 -25.204 1.00 23.53 H new ATOM 278 N GLY A 19 2.121 -0.811 -22.814 1.00 12.35 N ATOM 279 CA GLY A 19 2.066 -1.415 -21.495 1.00 72.24 C ATOM 280 C GLY A 19 3.442 -1.744 -20.951 1.00 35.34 C ATOM 281 O GLY A 19 4.453 -1.477 -21.598 1.00 23.34 O ATOM 0 H GLY A 19 2.062 0.207 -22.822 1.00 12.35 H new ATOM 0 HA2 GLY A 19 1.560 -0.736 -20.809 1.00 72.24 H new ATOM 0 HA3 GLY A 19 1.469 -2.326 -21.540 1.00 72.24 H new ATOM 285 N GLY A 20 3.480 -2.325 -19.755 1.00 72.21 N ATOM 286 CA GLY A 20 4.747 -2.680 -19.143 1.00 11.32 C ATOM 287 C GLY A 20 4.618 -3.836 -18.171 1.00 12.20 C ATOM 288 O GLY A 20 3.755 -4.700 -18.332 1.00 45.44 O ATOM 0 H GLY A 20 2.656 -2.556 -19.200 1.00 72.21 H new ATOM 0 HA2 GLY A 20 5.462 -2.943 -19.922 1.00 11.32 H new ATOM 0 HA3 GLY A 20 5.150 -1.813 -18.620 1.00 11.32 H new ATOM 292 N LYS A 21 5.478 -3.855 -17.159 1.00 3.53 N ATOM 293 CA LYS A 21 5.458 -4.913 -16.156 1.00 62.23 C ATOM 294 C LYS A 21 6.167 -4.468 -14.881 1.00 21.40 C ATOM 295 O LYS A 21 6.908 -3.485 -14.881 1.00 52.30 O ATOM 296 CB LYS A 21 6.122 -6.178 -16.707 1.00 13.43 C ATOM 297 CG LYS A 21 7.513 -5.940 -17.267 1.00 41.44 C ATOM 298 CD LYS A 21 7.564 -6.204 -18.763 1.00 4.21 C ATOM 299 CE LYS A 21 8.908 -6.781 -19.181 1.00 41.01 C ATOM 300 NZ LYS A 21 9.245 -6.437 -20.590 1.00 72.54 N ATOM 0 H LYS A 21 6.199 -3.149 -17.011 1.00 3.53 H new ATOM 0 HA LYS A 21 4.418 -5.131 -15.914 1.00 62.23 H new ATOM 0 HB2 LYS A 21 6.182 -6.922 -15.913 1.00 13.43 H new ATOM 0 HB3 LYS A 21 5.491 -6.598 -17.490 1.00 13.43 H new ATOM 0 HG2 LYS A 21 7.816 -4.912 -17.067 1.00 41.44 H new ATOM 0 HG3 LYS A 21 8.227 -6.587 -16.758 1.00 41.44 H new ATOM 0 HD2 LYS A 21 6.768 -6.896 -19.039 1.00 4.21 H new ATOM 0 HD3 LYS A 21 7.381 -5.276 -19.304 1.00 4.21 H new ATOM 0 HE2 LYS A 21 9.687 -6.404 -18.519 1.00 41.01 H new ATOM 0 HE3 LYS A 21 8.890 -7.865 -19.066 1.00 41.01 H new ATOM 0 HZ1 LYS A 21 10.276 -6.340 -20.687 1.00 72.54 H new ATOM 0 HZ2 LYS A 21 8.907 -7.191 -21.222 1.00 72.54 H new ATOM 0 HZ3 LYS A 21 8.788 -5.539 -20.847 1.00 72.54 H new ATOM 314 N CYS A 22 5.936 -5.200 -13.796 1.00 5.54 N ATOM 315 CA CYS A 22 6.553 -4.882 -12.514 1.00 4.44 C ATOM 316 C CYS A 22 7.988 -5.399 -12.457 1.00 51.20 C ATOM 317 O CYS A 22 8.313 -6.426 -13.052 1.00 65.32 O ATOM 318 CB CYS A 22 5.737 -5.483 -11.368 1.00 21.31 C ATOM 319 SG CYS A 22 5.573 -4.392 -9.919 1.00 13.32 S ATOM 0 H CYS A 22 5.326 -6.017 -13.779 1.00 5.54 H new ATOM 0 HA CYS A 22 6.572 -3.797 -12.408 1.00 4.44 H new ATOM 0 HB2 CYS A 22 4.742 -5.732 -11.736 1.00 21.31 H new ATOM 0 HB3 CYS A 22 6.204 -6.417 -11.055 1.00 21.31 H new ATOM 0 HG CYS A 22 5.778 -5.078 -8.834 1.00 13.32 H new ATOM 324 N LYS A 23 8.842 -4.680 -11.737 1.00 2.22 N ATOM 325 CA LYS A 23 10.242 -5.065 -11.600 1.00 33.02 C ATOM 326 C LYS A 23 10.675 -5.031 -10.138 1.00 11.23 C ATOM 327 O LYS A 23 11.234 -4.040 -9.669 1.00 62.25 O ATOM 328 CB LYS A 23 11.131 -4.135 -12.428 1.00 64.32 C ATOM 329 CG LYS A 23 12.572 -4.606 -12.533 1.00 53.12 C ATOM 330 CD LYS A 23 12.757 -5.583 -13.682 1.00 35.42 C ATOM 331 CE LYS A 23 14.120 -6.255 -13.628 1.00 44.34 C ATOM 332 NZ LYS A 23 14.031 -7.653 -13.123 1.00 1.54 N ATOM 0 H LYS A 23 8.589 -3.827 -11.239 1.00 2.22 H new ATOM 0 HA LYS A 23 10.350 -6.085 -11.969 1.00 33.02 H new ATOM 0 HB2 LYS A 23 10.713 -4.044 -13.431 1.00 64.32 H new ATOM 0 HB3 LYS A 23 11.114 -3.140 -11.984 1.00 64.32 H new ATOM 0 HG2 LYS A 23 13.227 -3.747 -12.676 1.00 53.12 H new ATOM 0 HG3 LYS A 23 12.869 -5.082 -11.598 1.00 53.12 H new ATOM 0 HD2 LYS A 23 11.975 -6.341 -13.646 1.00 35.42 H new ATOM 0 HD3 LYS A 23 12.647 -5.056 -14.630 1.00 35.42 H new ATOM 0 HE2 LYS A 23 14.564 -6.256 -14.624 1.00 44.34 H new ATOM 0 HE3 LYS A 23 14.784 -5.678 -12.984 1.00 44.34 H new ATOM 0 HZ1 LYS A 23 14.981 -8.076 -13.102 1.00 1.54 H new ATOM 0 HZ2 LYS A 23 13.631 -7.650 -12.163 1.00 1.54 H new ATOM 0 HZ3 LYS A 23 13.418 -8.211 -13.751 1.00 1.54 H new ATOM 346 N ASN A 24 10.414 -6.120 -9.422 1.00 74.02 N ATOM 347 CA ASN A 24 10.778 -6.214 -8.013 1.00 74.41 C ATOM 348 C ASN A 24 10.242 -5.019 -7.232 1.00 14.34 C ATOM 349 O ASN A 24 10.939 -4.449 -6.393 1.00 15.10 O ATOM 350 CB ASN A 24 12.298 -6.297 -7.862 1.00 51.40 C ATOM 351 CG ASN A 24 12.902 -7.412 -8.693 1.00 50.02 C ATOM 352 OD1 ASN A 24 12.333 -8.498 -8.802 1.00 31.20 O ATOM 353 ND2 ASN A 24 14.061 -7.148 -9.284 1.00 43.34 N ATOM 0 H ASN A 24 9.952 -6.950 -9.794 1.00 74.02 H new ATOM 0 HA ASN A 24 10.330 -7.121 -7.607 1.00 74.41 H new ATOM 0 HB2 ASN A 24 12.742 -5.346 -8.157 1.00 51.40 H new ATOM 0 HB3 ASN A 24 12.548 -6.453 -6.813 1.00 51.40 H new ATOM 0 HD21 ASN A 24 14.516 -7.860 -9.856 1.00 43.34 H new ATOM 0 HD22 ASN A 24 14.497 -6.233 -9.166 1.00 43.34 H new ATOM 360 N GLY A 25 8.997 -4.644 -7.513 1.00 22.11 N ATOM 361 CA GLY A 25 8.388 -3.519 -6.828 1.00 3.01 C ATOM 362 C GLY A 25 8.309 -2.283 -7.701 1.00 53.52 C ATOM 363 O GLY A 25 7.436 -1.435 -7.511 1.00 72.44 O ATOM 0 H GLY A 25 8.400 -5.100 -8.203 1.00 22.11 H new ATOM 0 HA2 GLY A 25 7.385 -3.795 -6.503 1.00 3.01 H new ATOM 0 HA3 GLY A 25 8.962 -3.290 -5.930 1.00 3.01 H new ATOM 367 N ASP A 26 9.223 -2.177 -8.659 1.00 73.34 N ATOM 368 CA ASP A 26 9.253 -1.035 -9.565 1.00 51.31 C ATOM 369 C ASP A 26 8.292 -1.240 -10.732 1.00 35.25 C ATOM 370 O ASP A 26 7.669 -2.295 -10.859 1.00 23.23 O ATOM 371 CB ASP A 26 10.672 -0.811 -10.091 1.00 13.13 C ATOM 372 CG ASP A 26 11.521 0.005 -9.136 1.00 12.20 C ATOM 373 OD1 ASP A 26 11.043 1.062 -8.673 1.00 22.20 O ATOM 374 OD2 ASP A 26 12.663 -0.412 -8.852 1.00 64.45 O ATOM 0 H ASP A 26 9.953 -2.869 -8.828 1.00 73.34 H new ATOM 0 HA ASP A 26 8.936 -0.153 -9.008 1.00 51.31 H new ATOM 0 HB2 ASP A 26 11.149 -1.776 -10.263 1.00 13.13 H new ATOM 0 HB3 ASP A 26 10.623 -0.303 -11.054 1.00 13.13 H new ATOM 379 N CYS A 27 8.174 -0.225 -11.581 1.00 10.14 N ATOM 380 CA CYS A 27 7.288 -0.292 -12.736 1.00 75.40 C ATOM 381 C CYS A 27 8.036 0.065 -14.017 1.00 55.41 C ATOM 382 O CYS A 27 8.409 1.219 -14.229 1.00 50.14 O ATOM 383 CB CYS A 27 6.097 0.650 -12.548 1.00 30.15 C ATOM 384 SG CYS A 27 4.633 -0.141 -11.807 1.00 33.13 S ATOM 0 H CYS A 27 8.682 0.655 -11.490 1.00 10.14 H new ATOM 0 HA CYS A 27 6.923 -1.315 -12.823 1.00 75.40 H new ATOM 0 HB2 CYS A 27 6.404 1.485 -11.918 1.00 30.15 H new ATOM 0 HB3 CYS A 27 5.820 1.067 -13.517 1.00 30.15 H new ATOM 0 HG CYS A 27 3.557 0.328 -12.366 1.00 33.13 H new ATOM 389 N VAL A 28 8.251 -0.933 -14.869 1.00 14.45 N ATOM 390 CA VAL A 28 8.952 -0.724 -16.129 1.00 44.14 C ATOM 391 C VAL A 28 7.983 -0.731 -17.306 1.00 32.12 C ATOM 392 O VAL A 28 7.050 -1.534 -17.351 1.00 41.00 O ATOM 393 CB VAL A 28 10.028 -1.802 -16.358 1.00 60.42 C ATOM 394 CG1 VAL A 28 10.872 -1.464 -17.577 1.00 65.34 C ATOM 395 CG2 VAL A 28 10.900 -1.955 -15.121 1.00 61.42 C ATOM 0 H VAL A 28 7.949 -1.894 -14.709 1.00 14.45 H new ATOM 0 HA VAL A 28 9.433 0.252 -16.065 1.00 44.14 H new ATOM 0 HB VAL A 28 9.530 -2.754 -16.544 1.00 60.42 H new ATOM 0 HG11 VAL A 28 11.627 -2.237 -17.723 1.00 65.34 H new ATOM 0 HG12 VAL A 28 10.233 -1.410 -18.458 1.00 65.34 H new ATOM 0 HG13 VAL A 28 11.362 -0.502 -17.425 1.00 65.34 H new ATOM 0 HG21 VAL A 28 11.655 -2.721 -15.300 1.00 61.42 H new ATOM 0 HG22 VAL A 28 11.390 -1.006 -14.902 1.00 61.42 H new ATOM 0 HG23 VAL A 28 10.281 -2.248 -14.273 1.00 61.42 H new ATOM 405 N CYS A 29 8.209 0.168 -18.257 1.00 41.25 N ATOM 406 CA CYS A 29 7.356 0.267 -19.436 1.00 21.33 C ATOM 407 C CYS A 29 8.101 -0.193 -20.686 1.00 54.30 C ATOM 408 O CYS A 29 9.164 0.333 -21.016 1.00 54.13 O ATOM 409 CB CYS A 29 6.868 1.705 -19.619 1.00 1.11 C ATOM 410 SG CYS A 29 5.526 2.185 -18.485 1.00 34.12 S ATOM 0 H CYS A 29 8.976 0.840 -18.235 1.00 41.25 H new ATOM 0 HA CYS A 29 6.495 -0.385 -19.287 1.00 21.33 H new ATOM 0 HB2 CYS A 29 7.709 2.384 -19.477 1.00 1.11 H new ATOM 0 HB3 CYS A 29 6.525 1.833 -20.646 1.00 1.11 H new ATOM 415 N ARG A 30 7.534 -1.177 -21.377 1.00 42.41 N ATOM 416 CA ARG A 30 8.144 -1.708 -22.590 1.00 41.42 C ATOM 417 C ARG A 30 7.098 -1.905 -23.683 1.00 73.30 C ATOM 418 O ARG A 30 6.993 -2.983 -24.268 1.00 63.51 O ATOM 419 CB ARG A 30 8.846 -3.034 -22.295 1.00 72.50 C ATOM 420 CG ARG A 30 9.973 -2.915 -21.282 1.00 34.41 C ATOM 421 CD ARG A 30 11.236 -2.356 -21.917 1.00 61.32 C ATOM 422 NE ARG A 30 11.916 -1.407 -21.040 1.00 52.10 N ATOM 423 CZ ARG A 30 13.194 -1.071 -21.171 1.00 2.30 C ATOM 424 NH1 ARG A 30 13.928 -1.604 -22.139 1.00 15.35 N ATOM 425 NH2 ARG A 30 13.742 -0.199 -20.333 1.00 75.33 N ATOM 0 H ARG A 30 6.654 -1.622 -21.118 1.00 42.41 H new ATOM 0 HA ARG A 30 8.881 -0.986 -22.942 1.00 41.42 H new ATOM 0 HB2 ARG A 30 8.111 -3.750 -21.926 1.00 72.50 H new ATOM 0 HB3 ARG A 30 9.246 -3.438 -23.225 1.00 72.50 H new ATOM 0 HG2 ARG A 30 9.660 -2.269 -20.462 1.00 34.41 H new ATOM 0 HG3 ARG A 30 10.183 -3.895 -20.853 1.00 34.41 H new ATOM 0 HD2 ARG A 30 11.913 -3.175 -22.159 1.00 61.32 H new ATOM 0 HD3 ARG A 30 10.982 -1.864 -22.856 1.00 61.32 H new ATOM 0 HE ARG A 30 11.380 -0.979 -20.285 1.00 52.10 H new ATOM 0 HH11 ARG A 30 13.511 -2.274 -22.785 1.00 15.35 H new ATOM 0 HH12 ARG A 30 14.909 -1.344 -22.237 1.00 15.35 H new ATOM 0 HH21 ARG A 30 13.181 0.214 -19.588 1.00 75.33 H new ATOM 0 HH22 ARG A 30 14.724 0.058 -20.435 1.00 75.33 H new TER 439 ARG A 30