USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=6 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 -149:sc= -20.4! USER MOD Set 1.2: A 27 CYS SG : rot -148:sc= -23.6! USER MOD Single : A 1 PHE N :NH3+ 156:sc= 0.013 (180deg=0) USER MOD Single : A 2 SER OG : rot -54:sc= 0.228 USER MOD Single : A 5 HIS : no HD1:sc= -1.12 X(o=-1.1,f=-1.5) USER MOD Single : A 6 SER OG : rot 180:sc= 0.0337 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ -126:sc= 0 (180deg=-0.06) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -0.268 K(o=-0.27,f=-2.5) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 3.376 -1.490 0.550 1.00 20.33 N ATOM 2 CA PHE A 1 3.575 -1.945 -0.821 1.00 41.40 C ATOM 3 C PHE A 1 2.567 -1.292 -1.762 1.00 52.40 C ATOM 4 O PHE A 1 1.480 -0.893 -1.345 1.00 34.15 O ATOM 5 CB PHE A 1 3.451 -3.468 -0.899 1.00 54.44 C ATOM 6 CG PHE A 1 4.695 -4.146 -1.397 1.00 51.10 C ATOM 7 CD1 PHE A 1 5.918 -3.912 -0.789 1.00 72.01 C ATOM 8 CD2 PHE A 1 4.642 -5.017 -2.473 1.00 52.03 C ATOM 9 CE1 PHE A 1 7.065 -4.535 -1.244 1.00 53.12 C ATOM 10 CE2 PHE A 1 5.785 -5.643 -2.933 1.00 1.15 C ATOM 11 CZ PHE A 1 6.998 -5.401 -2.318 1.00 43.32 C ATOM 0 H1 PHE A 1 3.755 -2.199 1.210 1.00 20.33 H new ATOM 0 H2 PHE A 1 3.871 -0.587 0.691 1.00 20.33 H new ATOM 0 H3 PHE A 1 2.360 -1.359 0.728 1.00 20.33 H new ATOM 0 HA PHE A 1 4.578 -1.653 -1.132 1.00 41.40 H new ATOM 0 HB2 PHE A 1 3.207 -3.856 0.090 1.00 54.44 H new ATOM 0 HB3 PHE A 1 2.620 -3.724 -1.556 1.00 54.44 H new ATOM 0 HD1 PHE A 1 5.976 -3.235 0.050 1.00 72.01 H new ATOM 0 HD2 PHE A 1 3.696 -5.209 -2.958 1.00 52.03 H new ATOM 0 HE1 PHE A 1 8.012 -4.345 -0.761 1.00 53.12 H new ATOM 0 HE2 PHE A 1 5.730 -6.321 -3.772 1.00 1.15 H new ATOM 0 HZ PHE A 1 7.893 -5.888 -2.676 1.00 43.32 H new ATOM 21 N SER A 2 2.937 -1.185 -3.034 1.00 74.33 N ATOM 22 CA SER A 2 2.067 -0.577 -4.035 1.00 4.23 C ATOM 23 C SER A 2 2.463 -1.020 -5.440 1.00 2.11 C ATOM 24 O SER A 2 2.434 -0.230 -6.384 1.00 4.20 O ATOM 25 CB SER A 2 2.127 0.948 -3.933 1.00 11.52 C ATOM 26 OG SER A 2 1.072 1.550 -4.664 1.00 22.05 O ATOM 0 H SER A 2 3.833 -1.511 -3.396 1.00 74.33 H new ATOM 0 HA SER A 2 1.046 -0.908 -3.843 1.00 4.23 H new ATOM 0 HB2 SER A 2 2.066 1.248 -2.887 1.00 11.52 H new ATOM 0 HB3 SER A 2 3.085 1.304 -4.312 1.00 11.52 H new ATOM 0 HG SER A 2 1.082 1.218 -5.586 1.00 22.05 H new ATOM 32 N CYS A 3 2.833 -2.289 -5.571 1.00 31.50 N ATOM 33 CA CYS A 3 3.235 -2.840 -6.859 1.00 64.14 C ATOM 34 C CYS A 3 2.015 -3.188 -7.708 1.00 4.44 C ATOM 35 O CYS A 3 1.820 -4.342 -8.090 1.00 4.43 O ATOM 36 CB CYS A 3 4.101 -4.085 -6.657 1.00 62.34 C ATOM 37 SG CYS A 3 5.169 -4.487 -8.077 1.00 44.44 S ATOM 0 H CYS A 3 2.863 -2.956 -4.800 1.00 31.50 H new ATOM 0 HA CYS A 3 3.816 -2.082 -7.384 1.00 64.14 H new ATOM 0 HB2 CYS A 3 4.726 -3.941 -5.776 1.00 62.34 H new ATOM 0 HB3 CYS A 3 3.452 -4.936 -6.452 1.00 62.34 H new ATOM 42 N ASP A 4 1.198 -2.182 -7.998 1.00 50.40 N ATOM 43 CA ASP A 4 -0.002 -2.379 -8.802 1.00 75.50 C ATOM 44 C ASP A 4 0.351 -2.528 -10.279 1.00 12.04 C ATOM 45 O ASP A 4 0.517 -1.537 -10.991 1.00 33.12 O ATOM 46 CB ASP A 4 -0.969 -1.209 -8.611 1.00 64.22 C ATOM 47 CG ASP A 4 -1.297 -0.962 -7.152 1.00 54.00 C ATOM 48 OD1 ASP A 4 -1.680 -1.927 -6.458 1.00 23.42 O ATOM 49 OD2 ASP A 4 -1.172 0.197 -6.704 1.00 63.30 O ATOM 0 H ASP A 4 1.345 -1.221 -7.688 1.00 50.40 H new ATOM 0 HA ASP A 4 -0.485 -3.297 -8.468 1.00 75.50 H new ATOM 0 HB2 ASP A 4 -0.533 -0.307 -9.040 1.00 64.22 H new ATOM 0 HB3 ASP A 4 -1.890 -1.409 -9.159 1.00 64.22 H new ATOM 54 N HIS A 5 0.465 -3.772 -10.732 1.00 64.22 N ATOM 55 CA HIS A 5 0.800 -4.051 -12.124 1.00 53.44 C ATOM 56 C HIS A 5 -0.256 -3.474 -13.063 1.00 11.45 C ATOM 57 O HIS A 5 0.052 -3.061 -14.181 1.00 32.23 O ATOM 58 CB HIS A 5 0.929 -5.558 -12.348 1.00 51.55 C ATOM 59 CG HIS A 5 1.462 -5.919 -13.701 1.00 1.53 C ATOM 60 ND1 HIS A 5 1.435 -7.203 -14.202 1.00 53.32 N ATOM 61 CD2 HIS A 5 2.037 -5.154 -14.658 1.00 64.44 C ATOM 62 CE1 HIS A 5 1.972 -7.213 -15.409 1.00 73.22 C ATOM 63 NE2 HIS A 5 2.345 -5.982 -15.710 1.00 21.42 N ATOM 0 H HIS A 5 0.330 -4.603 -10.156 1.00 64.22 H new ATOM 0 HA HIS A 5 1.756 -3.576 -12.344 1.00 53.44 H new ATOM 0 HB2 HIS A 5 1.585 -5.976 -11.585 1.00 51.55 H new ATOM 0 HB3 HIS A 5 -0.049 -6.022 -12.216 1.00 51.55 H new ATOM 0 HD2 HIS A 5 2.220 -4.091 -14.605 1.00 64.44 H new ATOM 0 HE1 HIS A 5 2.087 -8.080 -16.042 1.00 73.22 H new ATOM 0 HE2 HIS A 5 2.789 -5.693 -16.582 1.00 21.42 H new ATOM 71 N SER A 6 -1.502 -3.448 -12.600 1.00 21.53 N ATOM 72 CA SER A 6 -2.604 -2.926 -13.399 1.00 60.42 C ATOM 73 C SER A 6 -2.420 -1.436 -13.671 1.00 22.41 C ATOM 74 O SER A 6 -2.379 -1.005 -14.823 1.00 5.25 O ATOM 75 CB SER A 6 -3.937 -3.166 -12.687 1.00 4.51 C ATOM 76 OG SER A 6 -3.904 -4.366 -11.934 1.00 54.22 O ATOM 0 H SER A 6 -1.773 -3.783 -11.675 1.00 21.53 H new ATOM 0 HA SER A 6 -2.610 -3.453 -14.353 1.00 60.42 H new ATOM 0 HB2 SER A 6 -4.158 -2.326 -12.029 1.00 4.51 H new ATOM 0 HB3 SER A 6 -4.741 -3.216 -13.421 1.00 4.51 H new ATOM 0 HG SER A 6 -4.767 -4.496 -11.487 1.00 54.22 H new ATOM 82 N ALA A 7 -2.310 -0.656 -12.601 1.00 42.51 N ATOM 83 CA ALA A 7 -2.128 0.786 -12.723 1.00 30.42 C ATOM 84 C ALA A 7 -0.967 1.116 -13.655 1.00 33.21 C ATOM 85 O ALA A 7 -1.076 1.992 -14.513 1.00 14.52 O ATOM 86 CB ALA A 7 -1.900 1.406 -11.352 1.00 51.35 C ATOM 0 H ALA A 7 -2.344 -0.998 -11.640 1.00 42.51 H new ATOM 0 HA ALA A 7 -3.036 1.207 -13.154 1.00 30.42 H new ATOM 0 HB1 ALA A 7 -1.766 2.483 -11.457 1.00 51.35 H new ATOM 0 HB2 ALA A 7 -2.762 1.209 -10.715 1.00 51.35 H new ATOM 0 HB3 ALA A 7 -1.008 0.972 -10.900 1.00 51.35 H new ATOM 92 N CYS A 8 0.145 0.409 -13.481 1.00 55.11 N ATOM 93 CA CYS A 8 1.327 0.627 -14.306 1.00 12.44 C ATOM 94 C CYS A 8 1.065 0.216 -15.752 1.00 22.45 C ATOM 95 O CYS A 8 1.378 0.955 -16.684 1.00 63.55 O ATOM 96 CB CYS A 8 2.516 -0.157 -13.747 1.00 74.34 C ATOM 97 SG CYS A 8 2.924 0.243 -12.018 1.00 25.31 S ATOM 0 H CYS A 8 0.252 -0.320 -12.776 1.00 55.11 H new ATOM 0 HA CYS A 8 1.562 1.691 -14.287 1.00 12.44 H new ATOM 0 HB2 CYS A 8 2.302 -1.223 -13.821 1.00 74.34 H new ATOM 0 HB3 CYS A 8 3.390 0.036 -14.369 1.00 74.34 H new ATOM 0 HG CYS A 8 4.202 0.099 -11.829 1.00 25.31 H new ATOM 102 N ALA A 9 0.489 -0.969 -15.929 1.00 10.25 N ATOM 103 CA ALA A 9 0.183 -1.478 -17.260 1.00 30.25 C ATOM 104 C ALA A 9 -0.599 -0.453 -18.073 1.00 53.13 C ATOM 105 O ALA A 9 -0.264 -0.173 -19.224 1.00 55.33 O ATOM 106 CB ALA A 9 -0.596 -2.781 -17.160 1.00 32.33 C ATOM 0 H ALA A 9 0.225 -1.594 -15.167 1.00 10.25 H new ATOM 0 HA ALA A 9 1.125 -1.669 -17.775 1.00 30.25 H new ATOM 0 HB1 ALA A 9 -0.818 -3.150 -18.161 1.00 32.33 H new ATOM 0 HB2 ALA A 9 -0.001 -3.521 -16.624 1.00 32.33 H new ATOM 0 HB3 ALA A 9 -1.528 -2.607 -16.623 1.00 32.33 H new ATOM 112 N VAL A 10 -1.644 0.104 -17.468 1.00 62.22 N ATOM 113 CA VAL A 10 -2.474 1.099 -18.137 1.00 21.32 C ATOM 114 C VAL A 10 -1.718 2.409 -18.324 1.00 64.04 C ATOM 115 O VAL A 10 -1.706 2.980 -19.415 1.00 14.53 O ATOM 116 CB VAL A 10 -3.767 1.374 -17.346 1.00 61.44 C ATOM 117 CG1 VAL A 10 -4.619 2.412 -18.061 1.00 31.44 C ATOM 118 CG2 VAL A 10 -4.547 0.084 -17.136 1.00 42.55 C ATOM 0 H VAL A 10 -1.936 -0.117 -16.516 1.00 62.22 H new ATOM 0 HA VAL A 10 -2.734 0.690 -19.113 1.00 21.32 H new ATOM 0 HB VAL A 10 -3.497 1.772 -16.368 1.00 61.44 H new ATOM 0 HG11 VAL A 10 -5.528 2.594 -17.488 1.00 31.44 H new ATOM 0 HG12 VAL A 10 -4.057 3.341 -18.155 1.00 31.44 H new ATOM 0 HG13 VAL A 10 -4.883 2.046 -19.053 1.00 31.44 H new ATOM 0 HG21 VAL A 10 -5.457 0.296 -16.576 1.00 42.55 H new ATOM 0 HG22 VAL A 10 -4.808 -0.345 -18.103 1.00 42.55 H new ATOM 0 HG23 VAL A 10 -3.935 -0.625 -16.578 1.00 42.55 H new ATOM 128 N ARG A 11 -1.086 2.880 -17.254 1.00 22.40 N ATOM 129 CA ARG A 11 -0.327 4.124 -17.300 1.00 60.42 C ATOM 130 C ARG A 11 0.786 4.043 -18.341 1.00 51.22 C ATOM 131 O ARG A 11 1.275 5.065 -18.823 1.00 51.42 O ATOM 132 CB ARG A 11 0.268 4.435 -15.925 1.00 74.45 C ATOM 133 CG ARG A 11 0.931 5.800 -15.843 1.00 62.55 C ATOM 134 CD ARG A 11 1.253 6.177 -14.406 1.00 14.30 C ATOM 135 NE ARG A 11 2.537 5.634 -13.971 1.00 53.03 N ATOM 136 CZ ARG A 11 3.708 6.183 -14.275 1.00 14.23 C ATOM 137 NH1 ARG A 11 3.756 7.286 -15.010 1.00 31.52 N ATOM 138 NH2 ARG A 11 4.833 5.630 -13.842 1.00 23.20 N ATOM 0 H ARG A 11 -1.085 2.419 -16.344 1.00 22.40 H new ATOM 0 HA ARG A 11 -1.009 4.926 -17.583 1.00 60.42 H new ATOM 0 HB2 ARG A 11 -0.522 4.378 -15.176 1.00 74.45 H new ATOM 0 HB3 ARG A 11 1.001 3.669 -15.674 1.00 74.45 H new ATOM 0 HG2 ARG A 11 1.847 5.797 -16.434 1.00 62.55 H new ATOM 0 HG3 ARG A 11 0.273 6.552 -16.279 1.00 62.55 H new ATOM 0 HD2 ARG A 11 1.268 7.263 -14.311 1.00 14.30 H new ATOM 0 HD3 ARG A 11 0.464 5.810 -13.750 1.00 14.30 H new ATOM 0 HE ARG A 11 2.535 4.787 -13.403 1.00 53.03 H new ATOM 0 HH11 ARG A 11 2.893 7.715 -15.343 1.00 31.52 H new ATOM 0 HH12 ARG A 11 4.656 7.705 -15.242 1.00 31.52 H new ATOM 0 HH21 ARG A 11 4.800 4.783 -13.275 1.00 23.20 H new ATOM 0 HH22 ARG A 11 5.732 6.052 -14.076 1.00 23.20 H new ATOM 152 N CYS A 12 1.182 2.822 -18.683 1.00 71.21 N ATOM 153 CA CYS A 12 2.237 2.607 -19.666 1.00 23.44 C ATOM 154 C CYS A 12 1.666 2.582 -21.081 1.00 24.24 C ATOM 155 O CYS A 12 2.152 3.281 -21.970 1.00 43.44 O ATOM 156 CB CYS A 12 2.972 1.296 -19.377 1.00 72.22 C ATOM 157 SG CYS A 12 4.164 1.398 -18.004 1.00 2.32 S ATOM 0 H CYS A 12 0.788 1.966 -18.294 1.00 71.21 H new ATOM 0 HA CYS A 12 2.942 3.435 -19.593 1.00 23.44 H new ATOM 0 HB2 CYS A 12 2.238 0.523 -19.150 1.00 72.22 H new ATOM 0 HB3 CYS A 12 3.498 0.981 -20.278 1.00 72.22 H new ATOM 162 N LEU A 13 0.633 1.772 -21.281 1.00 54.12 N ATOM 163 CA LEU A 13 -0.006 1.656 -22.588 1.00 22.33 C ATOM 164 C LEU A 13 -0.612 2.988 -23.018 1.00 63.43 C ATOM 165 O LEU A 13 -0.765 3.255 -24.210 1.00 33.42 O ATOM 166 CB LEU A 13 -1.090 0.577 -22.553 1.00 64.34 C ATOM 167 CG LEU A 13 -2.513 1.064 -22.283 1.00 34.14 C ATOM 168 CD1 LEU A 13 -3.209 1.429 -23.585 1.00 34.33 C ATOM 169 CD2 LEU A 13 -3.306 0.004 -21.531 1.00 2.31 C ATOM 0 H LEU A 13 0.220 1.186 -20.556 1.00 54.12 H new ATOM 0 HA LEU A 13 0.756 1.374 -23.314 1.00 22.33 H new ATOM 0 HB2 LEU A 13 -1.082 0.052 -23.508 1.00 64.34 H new ATOM 0 HB3 LEU A 13 -0.825 -0.151 -21.786 1.00 64.34 H new ATOM 0 HG LEU A 13 -2.458 1.958 -21.661 1.00 34.14 H new ATOM 0 HD11 LEU A 13 -4.221 1.774 -23.372 1.00 34.33 H new ATOM 0 HD12 LEU A 13 -2.653 2.222 -24.085 1.00 34.33 H new ATOM 0 HD13 LEU A 13 -3.252 0.553 -24.232 1.00 34.33 H new ATOM 0 HD21 LEU A 13 -4.317 0.368 -21.347 1.00 2.31 H new ATOM 0 HD22 LEU A 13 -3.351 -0.908 -22.127 1.00 2.31 H new ATOM 0 HD23 LEU A 13 -2.818 -0.208 -20.580 1.00 2.31 H new ATOM 181 N ALA A 14 -0.952 3.821 -22.040 1.00 72.44 N ATOM 182 CA ALA A 14 -1.537 5.127 -22.318 1.00 71.53 C ATOM 183 C ALA A 14 -0.460 6.145 -22.677 1.00 14.24 C ATOM 184 O ALA A 14 -0.735 7.142 -23.345 1.00 24.42 O ATOM 185 CB ALA A 14 -2.345 5.608 -21.122 1.00 52.24 C ATOM 0 H ALA A 14 -0.832 3.615 -21.048 1.00 72.44 H new ATOM 0 HA ALA A 14 -2.203 5.025 -23.175 1.00 71.53 H new ATOM 0 HB1 ALA A 14 -2.776 6.584 -21.343 1.00 52.24 H new ATOM 0 HB2 ALA A 14 -3.144 4.897 -20.913 1.00 52.24 H new ATOM 0 HB3 ALA A 14 -1.694 5.688 -20.251 1.00 52.24 H new ATOM 191 N GLN A 15 0.764 5.888 -22.227 1.00 53.42 N ATOM 192 CA GLN A 15 1.881 6.785 -22.500 1.00 72.10 C ATOM 193 C GLN A 15 2.639 6.346 -23.748 1.00 61.43 C ATOM 194 O GLN A 15 3.779 6.754 -23.970 1.00 1.13 O ATOM 195 CB GLN A 15 2.830 6.830 -21.302 1.00 4.14 C ATOM 196 CG GLN A 15 2.782 8.143 -20.536 1.00 63.25 C ATOM 197 CD GLN A 15 3.948 8.304 -19.581 1.00 41.40 C ATOM 198 OE1 GLN A 15 5.090 8.490 -20.003 1.00 0.24 O ATOM 199 NE2 GLN A 15 3.666 8.235 -18.285 1.00 60.43 N ATOM 0 H GLN A 15 1.007 5.067 -21.672 1.00 53.42 H new ATOM 0 HA GLN A 15 1.479 7.783 -22.674 1.00 72.10 H new ATOM 0 HB2 GLN A 15 2.583 6.014 -20.623 1.00 4.14 H new ATOM 0 HB3 GLN A 15 3.849 6.659 -21.650 1.00 4.14 H new ATOM 0 HG2 GLN A 15 2.780 8.972 -21.244 1.00 63.25 H new ATOM 0 HG3 GLN A 15 1.848 8.199 -19.976 1.00 63.25 H new ATOM 0 HE21 GLN A 15 2.705 8.080 -17.980 1.00 60.43 H new ATOM 0 HE22 GLN A 15 4.410 8.338 -17.595 1.00 60.43 H new ATOM 208 N ARG A 16 1.999 5.511 -24.560 1.00 72.14 N ATOM 209 CA ARG A 16 2.614 5.015 -25.786 1.00 13.03 C ATOM 210 C ARG A 16 3.847 4.173 -25.473 1.00 31.43 C ATOM 211 O ARG A 16 4.928 4.413 -26.010 1.00 50.33 O ATOM 212 CB ARG A 16 2.998 6.182 -26.697 1.00 60.12 C ATOM 213 CG ARG A 16 1.885 7.200 -26.885 1.00 3.22 C ATOM 214 CD ARG A 16 1.749 7.614 -28.342 1.00 0.43 C ATOM 215 NE ARG A 16 1.073 6.595 -29.139 1.00 54.25 N ATOM 216 CZ ARG A 16 -0.246 6.432 -29.158 1.00 64.32 C ATOM 217 NH1 ARG A 16 -1.025 7.217 -28.427 1.00 62.31 N ATOM 218 NH2 ARG A 16 -0.787 5.482 -29.910 1.00 61.30 N ATOM 0 H ARG A 16 1.055 5.164 -24.391 1.00 72.14 H new ATOM 0 HA ARG A 16 1.887 4.386 -26.299 1.00 13.03 H new ATOM 0 HB2 ARG A 16 3.872 6.684 -26.281 1.00 60.12 H new ATOM 0 HB3 ARG A 16 3.289 5.790 -27.672 1.00 60.12 H new ATOM 0 HG2 ARG A 16 0.942 6.779 -26.536 1.00 3.22 H new ATOM 0 HG3 ARG A 16 2.087 8.079 -26.273 1.00 3.22 H new ATOM 0 HD2 ARG A 16 1.193 8.550 -28.403 1.00 0.43 H new ATOM 0 HD3 ARG A 16 2.738 7.803 -28.759 1.00 0.43 H new ATOM 0 HE ARG A 16 1.644 5.974 -29.713 1.00 54.25 H new ATOM 0 HH11 ARG A 16 -0.612 7.948 -27.848 1.00 62.31 H new ATOM 0 HH12 ARG A 16 -2.037 7.090 -28.444 1.00 62.31 H new ATOM 0 HH21 ARG A 16 -0.191 4.876 -30.474 1.00 61.30 H new ATOM 0 HH22 ARG A 16 -1.799 5.357 -29.924 1.00 61.30 H new ATOM 232 N ARG A 17 3.677 3.185 -24.600 1.00 14.12 N ATOM 233 CA ARG A 17 4.776 2.308 -24.214 1.00 13.30 C ATOM 234 C ARG A 17 4.353 0.844 -24.284 1.00 21.21 C ATOM 235 O ARG A 17 5.030 -0.035 -23.751 1.00 22.45 O ATOM 236 CB ARG A 17 5.253 2.646 -22.800 1.00 70.42 C ATOM 237 CG ARG A 17 5.466 4.132 -22.568 1.00 1.42 C ATOM 238 CD ARG A 17 6.608 4.671 -23.416 1.00 20.35 C ATOM 239 NE ARG A 17 7.908 4.441 -22.792 1.00 3.25 N ATOM 240 CZ ARG A 17 9.057 4.860 -23.311 1.00 70.42 C ATOM 241 NH1 ARG A 17 9.066 5.526 -24.457 1.00 62.14 N ATOM 242 NH2 ARG A 17 10.200 4.612 -22.684 1.00 13.23 N ATOM 0 H ARG A 17 2.788 2.972 -24.147 1.00 14.12 H new ATOM 0 HA ARG A 17 5.597 2.465 -24.914 1.00 13.30 H new ATOM 0 HB2 ARG A 17 4.522 2.276 -22.081 1.00 70.42 H new ATOM 0 HB3 ARG A 17 6.187 2.119 -22.605 1.00 70.42 H new ATOM 0 HG2 ARG A 17 4.550 4.673 -22.804 1.00 1.42 H new ATOM 0 HG3 ARG A 17 5.679 4.310 -21.514 1.00 1.42 H new ATOM 0 HD2 ARG A 17 6.587 4.195 -24.397 1.00 20.35 H new ATOM 0 HD3 ARG A 17 6.467 5.740 -23.577 1.00 20.35 H new ATOM 0 HE ARG A 17 7.935 3.931 -21.909 1.00 3.25 H new ATOM 0 HH11 ARG A 17 8.190 5.718 -24.942 1.00 62.14 H new ATOM 0 HH12 ARG A 17 9.949 5.847 -24.854 1.00 62.14 H new ATOM 0 HH21 ARG A 17 10.197 4.099 -21.802 1.00 13.23 H new ATOM 0 HH22 ARG A 17 11.081 4.934 -23.084 1.00 13.23 H new ATOM 256 N LYS A 18 3.229 0.589 -24.945 1.00 21.41 N ATOM 257 CA LYS A 18 2.715 -0.769 -25.086 1.00 42.41 C ATOM 258 C LYS A 18 2.624 -1.460 -23.729 1.00 43.15 C ATOM 259 O LYS A 18 2.755 -2.679 -23.633 1.00 62.33 O ATOM 260 CB LYS A 18 3.611 -1.580 -26.025 1.00 0.01 C ATOM 261 CG LYS A 18 2.839 -2.400 -27.044 1.00 23.53 C ATOM 262 CD LYS A 18 3.745 -2.907 -28.153 1.00 64.41 C ATOM 263 CE LYS A 18 3.676 -2.014 -29.382 1.00 14.31 C ATOM 264 NZ LYS A 18 4.747 -0.980 -29.377 1.00 43.32 N ATOM 0 H LYS A 18 2.656 1.305 -25.392 1.00 21.41 H new ATOM 0 HA LYS A 18 1.713 -0.710 -25.511 1.00 42.41 H new ATOM 0 HB2 LYS A 18 4.282 -0.900 -26.551 1.00 0.01 H new ATOM 0 HB3 LYS A 18 4.235 -2.248 -25.431 1.00 0.01 H new ATOM 0 HG2 LYS A 18 2.363 -3.245 -26.547 1.00 23.53 H new ATOM 0 HG3 LYS A 18 2.042 -1.792 -27.473 1.00 23.53 H new ATOM 0 HD2 LYS A 18 4.773 -2.952 -27.792 1.00 64.41 H new ATOM 0 HD3 LYS A 18 3.457 -3.923 -28.424 1.00 64.41 H new ATOM 0 HE2 LYS A 18 3.765 -2.625 -30.280 1.00 14.31 H new ATOM 0 HE3 LYS A 18 2.702 -1.527 -29.423 1.00 14.31 H new ATOM 0 HZ1 LYS A 18 4.321 -0.038 -29.490 1.00 43.32 H new ATOM 0 HZ2 LYS A 18 5.264 -1.020 -28.475 1.00 43.32 H new ATOM 0 HZ3 LYS A 18 5.406 -1.159 -30.162 1.00 43.32 H new ATOM 278 N GLY A 19 2.398 -0.672 -22.683 1.00 14.04 N ATOM 279 CA GLY A 19 2.292 -1.227 -21.346 1.00 14.32 C ATOM 280 C GLY A 19 3.646 -1.463 -20.707 1.00 12.51 C ATOM 281 O GLY A 19 4.680 -1.144 -21.292 1.00 61.21 O ATOM 0 H GLY A 19 2.286 0.340 -22.737 1.00 14.04 H new ATOM 0 HA2 GLY A 19 1.711 -0.550 -20.720 1.00 14.32 H new ATOM 0 HA3 GLY A 19 1.745 -2.169 -21.389 1.00 14.32 H new ATOM 285 N GLY A 20 3.640 -2.021 -19.500 1.00 62.33 N ATOM 286 CA GLY A 20 4.883 -2.288 -18.801 1.00 23.04 C ATOM 287 C GLY A 20 4.763 -3.441 -17.823 1.00 52.44 C ATOM 288 O GLY A 20 3.958 -4.351 -18.021 1.00 71.03 O ATOM 0 H GLY A 20 2.797 -2.293 -18.994 1.00 62.33 H new ATOM 0 HA2 GLY A 20 5.664 -2.512 -19.528 1.00 23.04 H new ATOM 0 HA3 GLY A 20 5.194 -1.392 -18.265 1.00 23.04 H new ATOM 292 N LYS A 21 5.566 -3.404 -16.766 1.00 10.24 N ATOM 293 CA LYS A 21 5.547 -4.453 -15.753 1.00 42.12 C ATOM 294 C LYS A 21 6.137 -3.951 -14.439 1.00 64.51 C ATOM 295 O LYS A 21 6.843 -2.942 -14.408 1.00 75.44 O ATOM 296 CB LYS A 21 6.328 -5.675 -16.241 1.00 74.45 C ATOM 297 CG LYS A 21 7.725 -5.347 -16.737 1.00 3.41 C ATOM 298 CD LYS A 21 7.919 -5.771 -18.183 1.00 54.11 C ATOM 299 CE LYS A 21 8.525 -7.163 -18.279 1.00 53.44 C ATOM 300 NZ LYS A 21 8.665 -7.610 -19.693 1.00 0.12 N ATOM 0 H LYS A 21 6.239 -2.658 -16.588 1.00 10.24 H new ATOM 0 HA LYS A 21 4.509 -4.738 -15.580 1.00 42.12 H new ATOM 0 HB2 LYS A 21 6.401 -6.397 -15.428 1.00 74.45 H new ATOM 0 HB3 LYS A 21 5.770 -6.155 -17.045 1.00 74.45 H new ATOM 0 HG2 LYS A 21 7.902 -4.275 -16.645 1.00 3.41 H new ATOM 0 HG3 LYS A 21 8.462 -5.847 -16.109 1.00 3.41 H new ATOM 0 HD2 LYS A 21 6.960 -5.754 -18.700 1.00 54.11 H new ATOM 0 HD3 LYS A 21 8.567 -5.055 -18.689 1.00 54.11 H new ATOM 0 HE2 LYS A 21 9.503 -7.167 -17.798 1.00 53.44 H new ATOM 0 HE3 LYS A 21 7.899 -7.870 -17.735 1.00 53.44 H new ATOM 0 HZ1 LYS A 21 9.081 -8.563 -19.716 1.00 0.12 H new ATOM 0 HZ2 LYS A 21 7.729 -7.630 -20.145 1.00 0.12 H new ATOM 0 HZ3 LYS A 21 9.283 -6.949 -20.206 1.00 0.12 H new ATOM 314 N CYS A 22 5.846 -4.663 -13.355 1.00 50.13 N ATOM 315 CA CYS A 22 6.348 -4.291 -12.038 1.00 63.21 C ATOM 316 C CYS A 22 7.782 -4.778 -11.845 1.00 74.13 C ATOM 317 O CYS A 22 8.147 -5.863 -12.298 1.00 61.12 O ATOM 318 CB CYS A 22 5.449 -4.871 -10.944 1.00 65.12 C ATOM 319 SG CYS A 22 5.197 -3.760 -9.523 1.00 24.35 S ATOM 0 H CYS A 22 5.265 -5.501 -13.363 1.00 50.13 H new ATOM 0 HA CYS A 22 6.340 -3.203 -11.967 1.00 63.21 H new ATOM 0 HB2 CYS A 22 4.479 -5.115 -11.377 1.00 65.12 H new ATOM 0 HB3 CYS A 22 5.884 -5.805 -10.589 1.00 65.12 H new ATOM 324 N LYS A 23 8.590 -3.968 -11.170 1.00 33.34 N ATOM 325 CA LYS A 23 9.983 -4.315 -10.914 1.00 73.22 C ATOM 326 C LYS A 23 10.307 -4.205 -9.428 1.00 2.21 C ATOM 327 O LYS A 23 10.777 -3.168 -8.961 1.00 54.11 O ATOM 328 CB LYS A 23 10.912 -3.404 -11.719 1.00 64.21 C ATOM 329 CG LYS A 23 12.290 -3.999 -11.957 1.00 54.45 C ATOM 330 CD LYS A 23 12.439 -4.507 -13.382 1.00 32.04 C ATOM 331 CE LYS A 23 13.901 -4.679 -13.762 1.00 4.02 C ATOM 332 NZ LYS A 23 14.387 -6.060 -13.488 1.00 1.21 N ATOM 0 H LYS A 23 8.304 -3.066 -10.790 1.00 33.34 H new ATOM 0 HA LYS A 23 10.138 -5.348 -11.225 1.00 73.22 H new ATOM 0 HB2 LYS A 23 10.449 -3.185 -12.681 1.00 64.21 H new ATOM 0 HB3 LYS A 23 11.021 -2.455 -11.194 1.00 64.21 H new ATOM 0 HG2 LYS A 23 13.052 -3.246 -11.757 1.00 54.45 H new ATOM 0 HG3 LYS A 23 12.459 -4.818 -11.258 1.00 54.45 H new ATOM 0 HD2 LYS A 23 11.920 -5.460 -13.486 1.00 32.04 H new ATOM 0 HD3 LYS A 23 11.963 -3.809 -14.070 1.00 32.04 H new ATOM 0 HE2 LYS A 23 14.030 -4.452 -14.820 1.00 4.02 H new ATOM 0 HE3 LYS A 23 14.507 -3.964 -13.206 1.00 4.02 H new ATOM 0 HZ1 LYS A 23 15.388 -6.136 -13.761 1.00 1.21 H new ATOM 0 HZ2 LYS A 23 14.288 -6.268 -12.474 1.00 1.21 H new ATOM 0 HZ3 LYS A 23 13.826 -6.741 -14.038 1.00 1.21 H new ATOM 346 N ASN A 24 10.055 -5.281 -8.690 1.00 61.22 N ATOM 347 CA ASN A 24 10.322 -5.305 -7.257 1.00 13.24 C ATOM 348 C ASN A 24 9.669 -4.113 -6.562 1.00 65.13 C ATOM 349 O ASN A 24 10.246 -3.520 -5.651 1.00 72.33 O ATOM 350 CB ASN A 24 11.830 -5.298 -6.997 1.00 35.11 C ATOM 351 CG ASN A 24 12.549 -6.406 -7.741 1.00 43.04 C ATOM 352 OD1 ASN A 24 12.548 -6.444 -8.972 1.00 25.51 O ATOM 353 ND2 ASN A 24 13.168 -7.314 -6.996 1.00 63.32 N ATOM 0 H ASN A 24 9.666 -6.148 -9.061 1.00 61.22 H new ATOM 0 HA ASN A 24 9.894 -6.221 -6.849 1.00 13.24 H new ATOM 0 HB2 ASN A 24 12.243 -4.335 -7.297 1.00 35.11 H new ATOM 0 HB3 ASN A 24 12.012 -5.404 -5.928 1.00 35.11 H new ATOM 0 HD21 ASN A 24 13.669 -8.083 -7.441 1.00 63.32 H new ATOM 0 HD22 ASN A 24 13.142 -7.243 -5.979 1.00 63.32 H new ATOM 360 N GLY A 25 8.462 -3.768 -7.000 1.00 22.02 N ATOM 361 CA GLY A 25 7.751 -2.649 -6.409 1.00 70.34 C ATOM 362 C GLY A 25 7.707 -1.442 -7.325 1.00 31.01 C ATOM 363 O GLY A 25 6.819 -0.597 -7.207 1.00 4.02 O ATOM 0 H GLY A 25 7.964 -4.243 -7.753 1.00 22.02 H new ATOM 0 HA2 GLY A 25 6.733 -2.956 -6.168 1.00 70.34 H new ATOM 0 HA3 GLY A 25 8.231 -2.372 -5.471 1.00 70.34 H new ATOM 367 N ASP A 26 8.667 -1.359 -8.239 1.00 25.33 N ATOM 368 CA ASP A 26 8.735 -0.246 -9.178 1.00 4.20 C ATOM 369 C ASP A 26 7.812 -0.482 -10.369 1.00 33.32 C ATOM 370 O ASP A 26 7.126 -1.502 -10.443 1.00 75.10 O ATOM 371 CB ASP A 26 10.172 -0.047 -9.663 1.00 2.31 C ATOM 372 CG ASP A 26 11.024 0.702 -8.657 1.00 23.21 C ATOM 373 OD1 ASP A 26 10.553 1.731 -8.128 1.00 71.44 O ATOM 374 OD2 ASP A 26 12.162 0.258 -8.397 1.00 43.34 O ATOM 0 H ASP A 26 9.409 -2.050 -8.350 1.00 25.33 H new ATOM 0 HA ASP A 26 8.406 0.655 -8.659 1.00 4.20 H new ATOM 0 HB2 ASP A 26 10.622 -1.019 -9.864 1.00 2.31 H new ATOM 0 HB3 ASP A 26 10.162 0.501 -10.605 1.00 2.31 H new ATOM 379 N CYS A 27 7.798 0.467 -11.298 1.00 43.23 N ATOM 380 CA CYS A 27 6.958 0.364 -12.485 1.00 41.13 C ATOM 381 C CYS A 27 7.749 0.710 -13.743 1.00 64.25 C ATOM 382 O CYS A 27 8.032 1.878 -14.011 1.00 24.32 O ATOM 383 CB CYS A 27 5.747 1.291 -12.361 1.00 21.34 C ATOM 384 SG CYS A 27 4.259 0.483 -11.687 1.00 44.40 S ATOM 0 H CYS A 27 8.360 1.317 -11.252 1.00 43.23 H new ATOM 0 HA CYS A 27 6.612 -0.667 -12.566 1.00 41.13 H new ATOM 0 HB2 CYS A 27 6.011 2.133 -11.722 1.00 21.34 H new ATOM 0 HB3 CYS A 27 5.512 1.699 -13.344 1.00 21.34 H new ATOM 0 HG CYS A 27 3.198 1.029 -12.202 1.00 44.40 H new ATOM 389 N VAL A 28 8.103 -0.314 -14.513 1.00 65.43 N ATOM 390 CA VAL A 28 8.861 -0.120 -15.744 1.00 13.10 C ATOM 391 C VAL A 28 7.959 -0.234 -16.968 1.00 12.11 C ATOM 392 O VAL A 28 7.140 -1.148 -17.066 1.00 71.24 O ATOM 393 CB VAL A 28 10.005 -1.143 -15.866 1.00 64.13 C ATOM 394 CG1 VAL A 28 10.886 -0.819 -17.063 1.00 41.34 C ATOM 395 CG2 VAL A 28 10.825 -1.180 -14.585 1.00 62.54 C ATOM 0 H VAL A 28 7.877 -1.287 -14.306 1.00 65.43 H new ATOM 0 HA VAL A 28 9.285 0.883 -15.700 1.00 13.10 H new ATOM 0 HB VAL A 28 9.571 -2.131 -16.021 1.00 64.13 H new ATOM 0 HG11 VAL A 28 11.689 -1.553 -17.133 1.00 41.34 H new ATOM 0 HG12 VAL A 28 10.288 -0.848 -17.974 1.00 41.34 H new ATOM 0 HG13 VAL A 28 11.314 0.176 -16.941 1.00 41.34 H new ATOM 0 HG21 VAL A 28 11.629 -1.908 -14.689 1.00 62.54 H new ATOM 0 HG22 VAL A 28 11.250 -0.194 -14.397 1.00 62.54 H new ATOM 0 HG23 VAL A 28 10.184 -1.464 -13.751 1.00 62.54 H new ATOM 405 N CYS A 29 8.115 0.700 -17.900 1.00 13.31 N ATOM 406 CA CYS A 29 7.315 0.706 -19.119 1.00 1.11 C ATOM 407 C CYS A 29 8.124 0.182 -20.302 1.00 74.02 C ATOM 408 O CYS A 29 9.165 0.739 -20.651 1.00 72.40 O ATOM 409 CB CYS A 29 6.812 2.120 -19.417 1.00 71.20 C ATOM 410 SG CYS A 29 5.452 2.668 -18.336 1.00 53.24 S ATOM 0 H CYS A 29 8.789 1.463 -17.834 1.00 13.31 H new ATOM 0 HA CYS A 29 6.459 0.048 -18.966 1.00 1.11 H new ATOM 0 HB2 CYS A 29 7.643 2.818 -19.319 1.00 71.20 H new ATOM 0 HB3 CYS A 29 6.478 2.165 -20.454 1.00 71.20 H new ATOM 415 N ARG A 30 7.636 -0.892 -20.915 1.00 44.24 N ATOM 416 CA ARG A 30 8.314 -1.492 -22.059 1.00 15.24 C ATOM 417 C ARG A 30 7.406 -1.499 -23.286 1.00 4.54 C ATOM 418 O ARG A 30 7.814 -1.090 -24.373 1.00 61.42 O ATOM 419 CB ARG A 30 8.752 -2.920 -21.727 1.00 53.52 C ATOM 420 CG ARG A 30 10.177 -3.014 -21.209 1.00 64.20 C ATOM 421 CD ARG A 30 10.960 -4.104 -21.926 1.00 15.31 C ATOM 422 NE ARG A 30 11.445 -3.661 -23.230 1.00 42.11 N ATOM 423 CZ ARG A 30 12.440 -4.252 -23.883 1.00 54.33 C ATOM 424 NH1 ARG A 30 13.050 -5.304 -23.357 1.00 23.04 N ATOM 425 NH2 ARG A 30 12.825 -3.790 -25.066 1.00 74.13 N ATOM 0 H ARG A 30 6.775 -1.364 -20.639 1.00 44.24 H new ATOM 0 HA ARG A 30 9.196 -0.892 -22.284 1.00 15.24 H new ATOM 0 HB2 ARG A 30 8.075 -3.335 -20.980 1.00 53.52 H new ATOM 0 HB3 ARG A 30 8.658 -3.537 -22.621 1.00 53.52 H new ATOM 0 HG2 ARG A 30 10.678 -2.056 -21.344 1.00 64.20 H new ATOM 0 HG3 ARG A 30 10.163 -3.219 -20.138 1.00 64.20 H new ATOM 0 HD2 ARG A 30 11.805 -4.409 -21.309 1.00 15.31 H new ATOM 0 HD3 ARG A 30 10.326 -4.981 -22.054 1.00 15.31 H new ATOM 0 HE ARG A 30 10.996 -2.854 -23.663 1.00 42.11 H new ATOM 0 HH11 ARG A 30 12.756 -5.662 -22.448 1.00 23.04 H new ATOM 0 HH12 ARG A 30 13.813 -5.755 -23.861 1.00 23.04 H new ATOM 0 HH21 ARG A 30 12.357 -2.981 -25.474 1.00 74.13 H new ATOM 0 HH22 ARG A 30 13.589 -4.244 -25.567 1.00 74.13 H new TER 439 ARG A 30