USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 358 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot -24:sc= 0.502 USER MOD Single : A 13 GLN : amide:sc= -0.0232 K(o=-0.023,f=-1.4!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -0.0904 K(o=-0.09,f=-2.1!) USER MOD Single : A 20 HIS : no HD1:sc= -1.92! C(o=-1.9!,f=-12!) USER MOD Single : A 29 LYS NZ :NH3+ -160:sc= -0.0596 (180deg=-0.543) USER MOD Single : A 30 SER OG : rot -48:sc= 0.749 USER MOD Single : A 35 HIS :FLIP no HD1:sc= -0.642 F(o=-1.3,f=-0.64) USER MOD Single : A 37 LYS NZ :NH3+ -151:sc= -0.223 (180deg=-1.2!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 21 N VAL A 3 35.328 -2.664 20.157 1.00 0.00 N ATOM 22 CA VAL A 3 34.160 -1.899 20.586 1.00 0.00 C ATOM 23 C VAL A 3 33.833 -2.188 22.056 1.00 0.00 C ATOM 24 O VAL A 3 33.488 -1.277 22.808 1.00 0.00 O ATOM 25 CB VAL A 3 32.940 -2.194 19.686 1.00 0.00 C ATOM 26 CG1 VAL A 3 31.681 -1.570 20.298 1.00 0.00 C ATOM 27 CG2 VAL A 3 33.165 -1.586 18.296 1.00 0.00 C ATOM 0 HA VAL A 3 34.399 -0.840 20.490 1.00 0.00 H new ATOM 0 HB VAL A 3 32.815 -3.274 19.604 1.00 0.00 H new ATOM 0 HG11 VAL A 3 30.823 -1.781 19.659 1.00 0.00 H new ATOM 0 HG12 VAL A 3 31.509 -1.993 21.288 1.00 0.00 H new ATOM 0 HG13 VAL A 3 31.814 -0.491 20.383 1.00 0.00 H new ATOM 0 HG21 VAL A 3 32.303 -1.796 17.663 1.00 0.00 H new ATOM 0 HG22 VAL A 3 33.294 -0.508 18.387 1.00 0.00 H new ATOM 0 HG23 VAL A 3 34.058 -2.022 17.848 1.00 0.00 H new ATOM 37 N GLU A 4 33.934 -3.455 22.461 1.00 0.00 N ATOM 38 CA GLU A 4 33.634 -3.826 23.840 1.00 0.00 C ATOM 39 C GLU A 4 34.662 -3.234 24.803 1.00 0.00 C ATOM 40 O GLU A 4 34.356 -2.975 25.965 1.00 0.00 O ATOM 41 CB GLU A 4 33.614 -5.353 23.977 1.00 0.00 C ATOM 42 CG GLU A 4 35.007 -5.920 23.691 1.00 0.00 C ATOM 43 CD GLU A 4 34.960 -7.445 23.705 1.00 0.00 C ATOM 44 OE1 GLU A 4 33.887 -7.983 23.925 1.00 0.00 O ATOM 45 OE2 GLU A 4 35.996 -8.052 23.495 1.00 0.00 O1- ATOM 0 H GLU A 4 34.217 -4.230 21.862 1.00 0.00 H new ATOM 0 HA GLU A 4 32.653 -3.425 24.095 1.00 0.00 H new ATOM 0 HB2 GLU A 4 33.297 -5.633 24.982 1.00 0.00 H new ATOM 0 HB3 GLU A 4 32.889 -5.780 23.284 1.00 0.00 H new ATOM 0 HG2 GLU A 4 35.361 -5.567 22.722 1.00 0.00 H new ATOM 0 HG3 GLU A 4 35.715 -5.562 24.438 1.00 0.00 H new ATOM 52 N LYS A 5 35.878 -3.025 24.311 1.00 0.00 N ATOM 53 CA LYS A 5 36.937 -2.464 25.145 1.00 0.00 C ATOM 54 C LYS A 5 36.662 -0.995 25.451 1.00 0.00 C ATOM 55 O LYS A 5 37.129 -0.464 26.460 1.00 0.00 O ATOM 56 CB LYS A 5 38.301 -2.605 24.458 1.00 0.00 C ATOM 57 CG LYS A 5 38.685 -4.085 24.391 1.00 0.00 C ATOM 58 CD LYS A 5 40.048 -4.233 23.712 1.00 0.00 C ATOM 59 CE LYS A 5 40.432 -5.713 23.653 1.00 0.00 C ATOM 60 NZ LYS A 5 41.756 -5.856 22.986 1.00 0.00 N1+ ATOM 0 H LYS A 5 36.154 -3.232 23.351 1.00 0.00 H new ATOM 0 HA LYS A 5 36.956 -3.021 26.082 1.00 0.00 H new ATOM 0 HB2 LYS A 5 38.260 -2.183 23.454 1.00 0.00 H new ATOM 0 HB3 LYS A 5 39.058 -2.046 25.009 1.00 0.00 H new ATOM 0 HG2 LYS A 5 38.720 -4.507 25.395 1.00 0.00 H new ATOM 0 HG3 LYS A 5 37.929 -4.642 23.837 1.00 0.00 H new ATOM 0 HD2 LYS A 5 40.012 -3.816 22.706 1.00 0.00 H new ATOM 0 HD3 LYS A 5 40.803 -3.672 24.263 1.00 0.00 H new ATOM 0 HE2 LYS A 5 40.473 -6.130 24.659 1.00 0.00 H new ATOM 0 HE3 LYS A 5 39.675 -6.275 23.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 42.018 -6.862 22.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 41.701 -5.473 22.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 42.475 -5.333 23.526 1.00 0.00 H new ATOM 74 N LEU A 6 35.895 -0.340 24.578 1.00 0.00 N ATOM 75 CA LEU A 6 35.555 1.076 24.772 1.00 0.00 C ATOM 76 C LEU A 6 34.211 1.211 25.481 1.00 0.00 C ATOM 77 O LEU A 6 33.781 2.318 25.807 1.00 0.00 O ATOM 78 CB LEU A 6 35.500 1.817 23.424 1.00 0.00 C ATOM 79 CG LEU A 6 36.912 1.965 22.822 1.00 0.00 C ATOM 80 CD1 LEU A 6 36.785 2.484 21.386 1.00 0.00 C ATOM 81 CD2 LEU A 6 37.754 2.957 23.654 1.00 0.00 C ATOM 0 H LEU A 6 35.499 -0.760 23.737 1.00 0.00 H new ATOM 0 HA LEU A 6 36.334 1.524 25.389 1.00 0.00 H new ATOM 0 HB2 LEU A 6 34.859 1.272 22.730 1.00 0.00 H new ATOM 0 HB3 LEU A 6 35.054 2.802 23.563 1.00 0.00 H new ATOM 0 HG LEU A 6 37.409 0.995 22.831 1.00 0.00 H new ATOM 0 HD11 LEU A 6 37.778 2.593 20.949 1.00 0.00 H new ATOM 0 HD12 LEU A 6 36.204 1.777 20.794 1.00 0.00 H new ATOM 0 HD13 LEU A 6 36.283 3.452 21.392 1.00 0.00 H new ATOM 0 HD21 LEU A 6 38.747 3.049 23.215 1.00 0.00 H new ATOM 0 HD22 LEU A 6 37.268 3.932 23.659 1.00 0.00 H new ATOM 0 HD23 LEU A 6 37.842 2.591 24.677 1.00 0.00 H new ATOM 93 N THR A 7 33.553 0.081 25.723 1.00 0.00 N ATOM 94 CA THR A 7 32.256 0.097 26.403 1.00 0.00 C ATOM 95 C THR A 7 31.261 0.965 25.638 1.00 0.00 C ATOM 96 O THR A 7 30.218 1.344 26.169 1.00 0.00 O ATOM 97 CB THR A 7 32.422 0.642 27.823 1.00 0.00 C ATOM 98 OG1 THR A 7 32.489 2.060 27.779 1.00 0.00 O ATOM 99 CG2 THR A 7 33.707 0.087 28.438 1.00 0.00 C ATOM 0 H THR A 7 33.888 -0.847 25.464 1.00 0.00 H new ATOM 0 HA THR A 7 31.874 -0.923 26.445 1.00 0.00 H new ATOM 0 HB THR A 7 31.571 0.337 28.431 1.00 0.00 H new ATOM 0 HG1 THR A 7 32.791 2.346 26.891 1.00 0.00 H new ATOM 0 HG21 THR A 7 33.824 0.476 29.449 1.00 0.00 H new ATOM 0 HG22 THR A 7 33.654 -1.001 28.472 1.00 0.00 H new ATOM 0 HG23 THR A 7 34.561 0.390 27.832 1.00 0.00 H new ATOM 107 N ALA A 8 31.593 1.274 24.389 1.00 0.00 N ATOM 108 CA ALA A 8 30.716 2.104 23.559 1.00 0.00 C ATOM 109 C ALA A 8 29.382 1.404 23.319 1.00 0.00 C ATOM 110 O ALA A 8 28.376 2.053 23.027 1.00 0.00 O ATOM 111 CB ALA A 8 31.381 2.424 22.212 1.00 0.00 C ATOM 0 H ALA A 8 32.451 0.969 23.930 1.00 0.00 H new ATOM 0 HA ALA A 8 30.537 3.037 24.093 1.00 0.00 H new ATOM 0 HB1 ALA A 8 30.711 3.041 21.613 1.00 0.00 H new ATOM 0 HB2 ALA A 8 32.313 2.962 22.385 1.00 0.00 H new ATOM 0 HB3 ALA A 8 31.592 1.496 21.681 1.00 0.00 H new ATOM 117 N ASP A 9 29.377 0.078 23.436 1.00 0.00 N ATOM 118 CA ASP A 9 28.158 -0.698 23.223 1.00 0.00 C ATOM 119 C ASP A 9 27.313 -0.743 24.493 1.00 0.00 C ATOM 120 O ASP A 9 26.276 -1.408 24.536 1.00 0.00 O ATOM 121 CB ASP A 9 28.516 -2.123 22.795 1.00 0.00 C ATOM 122 CG ASP A 9 29.228 -2.849 23.933 1.00 0.00 C ATOM 123 OD1 ASP A 9 29.398 -2.248 24.980 1.00 0.00 O ATOM 124 OD2 ASP A 9 29.594 -3.996 23.737 1.00 0.00 O1- ATOM 0 H ASP A 9 30.198 -0.478 23.676 1.00 0.00 H new ATOM 0 HA ASP A 9 27.578 -0.215 22.437 1.00 0.00 H new ATOM 0 HB2 ASP A 9 27.612 -2.665 22.516 1.00 0.00 H new ATOM 0 HB3 ASP A 9 29.156 -2.096 21.913 1.00 0.00 H new ATOM 129 N ALA A 10 27.759 -0.035 25.525 1.00 0.00 N ATOM 130 CA ALA A 10 27.026 -0.010 26.790 1.00 0.00 C ATOM 131 C ALA A 10 25.625 0.570 26.590 1.00 0.00 C ATOM 132 O ALA A 10 24.664 0.105 27.202 1.00 0.00 O ATOM 133 CB ALA A 10 27.784 0.791 27.866 1.00 0.00 C ATOM 0 H ALA A 10 28.613 0.523 25.514 1.00 0.00 H new ATOM 0 HA ALA A 10 26.936 -1.039 27.137 1.00 0.00 H new ATOM 0 HB1 ALA A 10 27.210 0.789 28.793 1.00 0.00 H new ATOM 0 HB2 ALA A 10 28.758 0.334 28.041 1.00 0.00 H new ATOM 0 HB3 ALA A 10 27.921 1.818 27.526 1.00 0.00 H new ATOM 139 N GLU A 11 25.507 1.583 25.730 1.00 0.00 N ATOM 140 CA GLU A 11 24.209 2.200 25.471 1.00 0.00 C ATOM 141 C GLU A 11 23.259 1.196 24.818 1.00 0.00 C ATOM 142 O GLU A 11 22.057 1.210 25.080 1.00 0.00 O ATOM 143 CB GLU A 11 24.361 3.447 24.582 1.00 0.00 C ATOM 144 CG GLU A 11 25.120 4.532 25.350 1.00 0.00 C ATOM 145 CD GLU A 11 24.258 5.066 26.491 1.00 0.00 C ATOM 146 OE1 GLU A 11 23.058 4.850 26.451 1.00 0.00 O ATOM 147 OE2 GLU A 11 24.811 5.683 27.386 1.00 0.00 O1- ATOM 0 H GLU A 11 26.284 1.988 25.208 1.00 0.00 H new ATOM 0 HA GLU A 11 23.786 2.511 26.426 1.00 0.00 H new ATOM 0 HB2 GLU A 11 24.896 3.192 23.668 1.00 0.00 H new ATOM 0 HB3 GLU A 11 23.380 3.816 24.284 1.00 0.00 H new ATOM 0 HG2 GLU A 11 26.050 4.125 25.746 1.00 0.00 H new ATOM 0 HG3 GLU A 11 25.389 5.345 24.676 1.00 0.00 H new ATOM 154 N LEU A 12 23.803 0.327 23.966 1.00 0.00 N ATOM 155 CA LEU A 12 22.985 -0.676 23.288 1.00 0.00 C ATOM 156 C LEU A 12 22.376 -1.650 24.297 1.00 0.00 C ATOM 157 O LEU A 12 21.251 -2.114 24.117 1.00 0.00 O ATOM 158 CB LEU A 12 23.805 -1.448 22.236 1.00 0.00 C ATOM 159 CG LEU A 12 24.151 -0.535 21.047 1.00 0.00 C ATOM 160 CD1 LEU A 12 25.152 -1.259 20.140 1.00 0.00 C ATOM 161 CD2 LEU A 12 22.880 -0.187 20.241 1.00 0.00 C ATOM 0 H LEU A 12 24.795 0.297 23.731 1.00 0.00 H new ATOM 0 HA LEU A 12 22.179 -0.151 22.775 1.00 0.00 H new ATOM 0 HB2 LEU A 12 24.721 -1.829 22.688 1.00 0.00 H new ATOM 0 HB3 LEU A 12 23.239 -2.311 21.887 1.00 0.00 H new ATOM 0 HG LEU A 12 24.586 0.391 21.423 1.00 0.00 H new ATOM 0 HD11 LEU A 12 25.404 -0.620 19.294 1.00 0.00 H new ATOM 0 HD12 LEU A 12 26.056 -1.487 20.705 1.00 0.00 H new ATOM 0 HD13 LEU A 12 24.709 -2.186 19.776 1.00 0.00 H new ATOM 0 HD21 LEU A 12 23.145 0.459 19.404 1.00 0.00 H new ATOM 0 HD22 LEU A 12 22.427 -1.103 19.862 1.00 0.00 H new ATOM 0 HD23 LEU A 12 22.169 0.329 20.887 1.00 0.00 H new ATOM 173 N GLN A 13 23.121 -1.961 25.358 1.00 0.00 N ATOM 174 CA GLN A 13 22.624 -2.886 26.376 1.00 0.00 C ATOM 175 C GLN A 13 21.378 -2.323 27.060 1.00 0.00 C ATOM 176 O GLN A 13 20.451 -3.069 27.376 1.00 0.00 O ATOM 177 CB GLN A 13 23.706 -3.207 27.422 1.00 0.00 C ATOM 178 CG GLN A 13 24.792 -4.088 26.792 1.00 0.00 C ATOM 179 CD GLN A 13 25.966 -4.234 27.754 1.00 0.00 C ATOM 180 OE1 GLN A 13 26.226 -3.339 28.558 1.00 0.00 O ATOM 181 NE2 GLN A 13 26.695 -5.316 27.721 1.00 0.00 N ATOM 0 H GLN A 13 24.056 -1.593 25.534 1.00 0.00 H new ATOM 0 HA GLN A 13 22.357 -3.814 25.871 1.00 0.00 H new ATOM 0 HB2 GLN A 13 24.147 -2.284 27.798 1.00 0.00 H new ATOM 0 HB3 GLN A 13 23.260 -3.718 28.275 1.00 0.00 H new ATOM 0 HG2 GLN A 13 24.383 -5.069 26.553 1.00 0.00 H new ATOM 0 HG3 GLN A 13 25.131 -3.647 25.855 1.00 0.00 H new ATOM 0 HE21 GLN A 13 26.478 -6.057 27.054 1.00 0.00 H new ATOM 0 HE22 GLN A 13 27.481 -5.421 28.362 1.00 0.00 H new ATOM 190 N ARG A 14 21.349 -1.010 27.283 1.00 0.00 N ATOM 191 CA ARG A 14 20.194 -0.389 27.927 1.00 0.00 C ATOM 192 C ARG A 14 18.937 -0.592 27.080 1.00 0.00 C ATOM 193 O ARG A 14 17.852 -0.821 27.616 1.00 0.00 O ATOM 194 CB ARG A 14 20.431 1.110 28.189 1.00 0.00 C ATOM 195 CG ARG A 14 19.204 1.703 28.886 1.00 0.00 C ATOM 196 CD ARG A 14 19.500 3.145 29.304 1.00 0.00 C ATOM 197 NE ARG A 14 20.518 3.169 30.346 1.00 0.00 N ATOM 198 CZ ARG A 14 20.992 4.318 30.818 1.00 0.00 C ATOM 199 NH1 ARG A 14 21.906 4.314 31.750 1.00 0.00 N1+ ATOM 200 NH2 ARG A 14 20.542 5.451 30.351 1.00 0.00 N ATOM 0 H ARG A 14 22.099 -0.365 27.032 1.00 0.00 H new ATOM 0 HA ARG A 14 20.051 -0.875 28.892 1.00 0.00 H new ATOM 0 HB2 ARG A 14 21.317 1.247 28.809 1.00 0.00 H new ATOM 0 HB3 ARG A 14 20.616 1.630 27.249 1.00 0.00 H new ATOM 0 HG2 ARG A 14 18.344 1.677 28.216 1.00 0.00 H new ATOM 0 HG3 ARG A 14 18.945 1.106 29.760 1.00 0.00 H new ATOM 0 HD2 ARG A 14 19.839 3.719 28.441 1.00 0.00 H new ATOM 0 HD3 ARG A 14 18.588 3.621 29.665 1.00 0.00 H new ATOM 0 HE ARG A 14 20.873 2.289 30.720 1.00 0.00 H new ATOM 0 HH11 ARG A 14 22.257 3.429 32.116 1.00 0.00 H new ATOM 0 HH12 ARG A 14 22.269 5.196 32.112 1.00 0.00 H new ATOM 0 HH21 ARG A 14 19.827 5.455 29.624 1.00 0.00 H new ATOM 0 HH22 ARG A 14 20.906 6.332 30.713 1.00 0.00 H new ATOM 214 N LEU A 15 19.082 -0.510 25.758 1.00 0.00 N ATOM 215 CA LEU A 15 17.944 -0.692 24.863 1.00 0.00 C ATOM 216 C LEU A 15 17.390 -2.112 24.986 1.00 0.00 C ATOM 217 O LEU A 15 16.180 -2.323 24.886 1.00 0.00 O ATOM 218 CB LEU A 15 18.336 -0.401 23.404 1.00 0.00 C ATOM 219 CG LEU A 15 18.642 1.095 23.227 1.00 0.00 C ATOM 220 CD1 LEU A 15 19.228 1.321 21.831 1.00 0.00 C ATOM 221 CD2 LEU A 15 17.357 1.937 23.394 1.00 0.00 C ATOM 0 H LEU A 15 19.967 -0.321 25.288 1.00 0.00 H new ATOM 0 HA LEU A 15 17.169 0.016 25.156 1.00 0.00 H new ATOM 0 HB2 LEU A 15 19.208 -0.994 23.129 1.00 0.00 H new ATOM 0 HB3 LEU A 15 17.527 -0.696 22.736 1.00 0.00 H new ATOM 0 HG LEU A 15 19.358 1.405 23.988 1.00 0.00 H new ATOM 0 HD11 LEU A 15 19.448 2.380 21.696 1.00 0.00 H new ATOM 0 HD12 LEU A 15 20.146 0.743 21.724 1.00 0.00 H new ATOM 0 HD13 LEU A 15 18.508 1.001 21.078 1.00 0.00 H new ATOM 0 HD21 LEU A 15 17.595 2.993 23.265 1.00 0.00 H new ATOM 0 HD22 LEU A 15 16.625 1.636 22.645 1.00 0.00 H new ATOM 0 HD23 LEU A 15 16.944 1.777 24.390 1.00 0.00 H new ATOM 233 N LYS A 16 18.276 -3.085 25.198 1.00 0.00 N ATOM 234 CA LYS A 16 17.848 -4.475 25.326 1.00 0.00 C ATOM 235 C LYS A 16 16.916 -4.644 26.527 1.00 0.00 C ATOM 236 O LYS A 16 15.966 -5.426 26.474 1.00 0.00 O ATOM 237 CB LYS A 16 19.061 -5.412 25.458 1.00 0.00 C ATOM 238 CG LYS A 16 19.813 -5.457 24.128 1.00 0.00 C ATOM 239 CD LYS A 16 21.023 -6.384 24.255 1.00 0.00 C ATOM 240 CE LYS A 16 21.772 -6.433 22.922 1.00 0.00 C ATOM 241 NZ LYS A 16 22.957 -7.327 23.052 1.00 0.00 N1+ ATOM 0 H LYS A 16 19.282 -2.938 25.284 1.00 0.00 H new ATOM 0 HA LYS A 16 17.303 -4.744 24.421 1.00 0.00 H new ATOM 0 HB2 LYS A 16 19.722 -5.061 26.251 1.00 0.00 H new ATOM 0 HB3 LYS A 16 18.733 -6.413 25.737 1.00 0.00 H new ATOM 0 HG2 LYS A 16 19.152 -5.811 23.337 1.00 0.00 H new ATOM 0 HG3 LYS A 16 20.138 -4.455 23.848 1.00 0.00 H new ATOM 0 HD2 LYS A 16 21.686 -6.028 25.044 1.00 0.00 H new ATOM 0 HD3 LYS A 16 20.699 -7.385 24.539 1.00 0.00 H new ATOM 0 HE2 LYS A 16 21.112 -6.798 22.135 1.00 0.00 H new ATOM 0 HE3 LYS A 16 22.089 -5.431 22.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 23.467 -7.361 22.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 23.589 -6.960 23.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 22.643 -8.285 23.309 1.00 0.00 H new ATOM 255 N ASN A 17 17.184 -3.913 27.607 1.00 0.00 N ATOM 256 CA ASN A 17 16.348 -4.007 28.801 1.00 0.00 C ATOM 257 C ASN A 17 14.916 -3.575 28.486 1.00 0.00 C ATOM 258 O ASN A 17 13.961 -4.144 29.014 1.00 0.00 O ATOM 259 CB ASN A 17 16.920 -3.154 29.947 1.00 0.00 C ATOM 260 CG ASN A 17 18.192 -3.801 30.486 1.00 0.00 C ATOM 261 OD1 ASN A 17 18.413 -4.995 30.290 1.00 0.00 O ATOM 262 ND2 ASN A 17 19.045 -3.077 31.159 1.00 0.00 N ATOM 0 H ASN A 17 17.962 -3.258 27.680 1.00 0.00 H new ATOM 0 HA ASN A 17 16.340 -5.048 29.123 1.00 0.00 H new ATOM 0 HB2 ASN A 17 17.136 -2.147 29.590 1.00 0.00 H new ATOM 0 HB3 ASN A 17 16.183 -3.059 30.745 1.00 0.00 H new ATOM 0 HD21 ASN A 17 19.898 -3.501 31.524 1.00 0.00 H new ATOM 0 HD22 ASN A 17 18.859 -2.087 31.320 1.00 0.00 H new ATOM 269 N GLU A 18 14.766 -2.568 27.623 1.00 0.00 N ATOM 270 CA GLU A 18 13.440 -2.085 27.256 1.00 0.00 C ATOM 271 C GLU A 18 12.647 -3.179 26.543 1.00 0.00 C ATOM 272 O GLU A 18 11.432 -3.282 26.712 1.00 0.00 O ATOM 273 CB GLU A 18 13.540 -0.834 26.368 1.00 0.00 C ATOM 274 CG GLU A 18 14.121 0.326 27.180 1.00 0.00 C ATOM 275 CD GLU A 18 13.121 0.777 28.239 1.00 0.00 C ATOM 276 OE1 GLU A 18 11.957 0.438 28.108 1.00 0.00 O ATOM 277 OE2 GLU A 18 13.534 1.455 29.165 1.00 0.00 O1- ATOM 0 H GLU A 18 15.538 -2.078 27.172 1.00 0.00 H new ATOM 0 HA GLU A 18 12.914 -1.815 28.172 1.00 0.00 H new ATOM 0 HB2 GLU A 18 14.172 -1.039 25.504 1.00 0.00 H new ATOM 0 HB3 GLU A 18 12.555 -0.567 25.986 1.00 0.00 H new ATOM 0 HG2 GLU A 18 15.052 0.017 27.656 1.00 0.00 H new ATOM 0 HG3 GLU A 18 14.362 1.158 26.519 1.00 0.00 H new ATOM 284 N ARG A 19 13.333 -3.994 25.742 1.00 0.00 N ATOM 285 CA ARG A 19 12.664 -5.070 25.014 1.00 0.00 C ATOM 286 C ARG A 19 12.115 -6.110 25.985 1.00 0.00 C ATOM 287 O ARG A 19 12.725 -6.397 27.014 1.00 0.00 O ATOM 288 CB ARG A 19 13.639 -5.747 24.045 1.00 0.00 C ATOM 289 CG ARG A 19 14.027 -4.765 22.938 1.00 0.00 C ATOM 290 CD ARG A 19 15.008 -5.442 21.981 1.00 0.00 C ATOM 291 NE ARG A 19 15.399 -4.517 20.922 1.00 0.00 N ATOM 292 CZ ARG A 19 16.244 -4.888 19.967 1.00 0.00 C ATOM 293 NH1 ARG A 19 16.580 -4.044 19.029 1.00 0.00 N1+ ATOM 294 NH2 ARG A 19 16.737 -6.096 19.963 1.00 0.00 N ATOM 0 H ARG A 19 14.338 -3.931 25.582 1.00 0.00 H new ATOM 0 HA ARG A 19 11.839 -4.635 24.450 1.00 0.00 H new ATOM 0 HB2 ARG A 19 14.529 -6.077 24.580 1.00 0.00 H new ATOM 0 HB3 ARG A 19 13.179 -6.636 23.612 1.00 0.00 H new ATOM 0 HG2 ARG A 19 13.138 -4.441 22.396 1.00 0.00 H new ATOM 0 HG3 ARG A 19 14.480 -3.873 23.370 1.00 0.00 H new ATOM 0 HD2 ARG A 19 15.890 -5.774 22.528 1.00 0.00 H new ATOM 0 HD3 ARG A 19 14.549 -6.330 21.547 1.00 0.00 H new ATOM 0 HE ARG A 19 15.017 -3.571 20.915 1.00 0.00 H new ATOM 0 HH11 ARG A 19 16.193 -3.100 19.030 1.00 0.00 H new ATOM 0 HH12 ARG A 19 17.229 -4.329 18.295 1.00 0.00 H new ATOM 0 HH21 ARG A 19 16.473 -6.757 20.694 1.00 0.00 H new ATOM 0 HH22 ARG A 19 17.386 -6.380 19.229 1.00 0.00 H new ATOM 308 N HIS A 20 10.956 -6.672 25.647 1.00 0.00 N ATOM 309 CA HIS A 20 10.327 -7.680 26.495 1.00 0.00 C ATOM 310 C HIS A 20 9.330 -8.509 25.676 1.00 0.00 C ATOM 311 O HIS A 20 9.081 -8.199 24.511 1.00 0.00 O ATOM 312 CB HIS A 20 9.605 -7.005 27.663 1.00 0.00 C ATOM 313 CG HIS A 20 9.215 -8.040 28.682 1.00 0.00 C ATOM 314 ND1 HIS A 20 8.075 -8.816 28.549 1.00 0.00 N ATOM 315 CD2 HIS A 20 9.802 -8.438 29.858 1.00 0.00 C ATOM 316 CE1 HIS A 20 8.011 -9.633 29.617 1.00 0.00 C ATOM 317 NE2 HIS A 20 9.041 -9.443 30.446 1.00 0.00 N ATOM 0 H HIS A 20 10.437 -6.448 24.798 1.00 0.00 H new ATOM 0 HA HIS A 20 11.100 -8.341 26.888 1.00 0.00 H new ATOM 0 HB2 HIS A 20 10.252 -6.256 28.120 1.00 0.00 H new ATOM 0 HB3 HIS A 20 8.719 -6.483 27.303 1.00 0.00 H new ATOM 0 HD2 HIS A 20 10.716 -8.032 30.265 1.00 0.00 H new ATOM 0 HE1 HIS A 20 7.224 -10.353 29.783 1.00 0.00 H new ATOM 0 HE2 HIS A 20 9.229 -9.930 31.322 1.00 0.00 H new ATOM 325 N GLU A 21 8.750 -9.557 26.276 1.00 0.00 N ATOM 326 CA GLU A 21 7.786 -10.379 25.551 1.00 0.00 C ATOM 327 C GLU A 21 6.570 -9.540 25.163 1.00 0.00 C ATOM 328 O GLU A 21 6.009 -9.713 24.080 1.00 0.00 O ATOM 329 CB GLU A 21 7.350 -11.603 26.377 1.00 0.00 C ATOM 330 CG GLU A 21 8.506 -12.606 26.465 1.00 0.00 C ATOM 331 CD GLU A 21 8.152 -13.722 27.442 1.00 0.00 C ATOM 332 OE1 GLU A 21 7.197 -13.554 28.182 1.00 0.00 O ATOM 333 OE2 GLU A 21 8.842 -14.729 27.436 1.00 0.00 O1- ATOM 0 H GLU A 21 8.928 -9.847 27.238 1.00 0.00 H new ATOM 0 HA GLU A 21 8.272 -10.747 24.647 1.00 0.00 H new ATOM 0 HB2 GLU A 21 7.050 -11.291 27.377 1.00 0.00 H new ATOM 0 HB3 GLU A 21 6.482 -12.074 25.916 1.00 0.00 H new ATOM 0 HG2 GLU A 21 8.711 -13.025 25.480 1.00 0.00 H new ATOM 0 HG3 GLU A 21 9.414 -12.100 26.792 1.00 0.00 H new ATOM 340 N GLU A 22 6.173 -8.624 26.044 1.00 0.00 N ATOM 341 CA GLU A 22 5.029 -7.762 25.763 1.00 0.00 C ATOM 342 C GLU A 22 5.319 -6.882 24.546 1.00 0.00 C ATOM 343 O GLU A 22 4.430 -6.625 23.735 1.00 0.00 O ATOM 344 CB GLU A 22 4.667 -6.895 26.985 1.00 0.00 C ATOM 345 CG GLU A 22 3.427 -6.053 26.665 1.00 0.00 C ATOM 346 CD GLU A 22 3.018 -5.244 27.891 1.00 0.00 C ATOM 347 OE1 GLU A 22 3.685 -5.363 28.906 1.00 0.00 O ATOM 348 OE2 GLU A 22 2.043 -4.517 27.798 1.00 0.00 O1- ATOM 0 H GLU A 22 6.620 -8.461 26.946 1.00 0.00 H new ATOM 0 HA GLU A 22 4.171 -8.398 25.543 1.00 0.00 H new ATOM 0 HB2 GLU A 22 4.475 -7.529 27.850 1.00 0.00 H new ATOM 0 HB3 GLU A 22 5.503 -6.246 27.244 1.00 0.00 H new ATOM 0 HG2 GLU A 22 3.637 -5.384 25.830 1.00 0.00 H new ATOM 0 HG3 GLU A 22 2.607 -6.701 26.356 1.00 0.00 H new ATOM 355 N ALA A 23 6.564 -6.418 24.421 1.00 0.00 N ATOM 356 CA ALA A 23 6.933 -5.567 23.291 1.00 0.00 C ATOM 357 C ALA A 23 6.738 -6.311 21.968 1.00 0.00 C ATOM 358 O ALA A 23 6.317 -5.717 20.976 1.00 0.00 O ATOM 359 CB ALA A 23 8.385 -5.068 23.412 1.00 0.00 C ATOM 0 H ALA A 23 7.321 -6.613 25.076 1.00 0.00 H new ATOM 0 HA ALA A 23 6.276 -4.698 23.306 1.00 0.00 H new ATOM 0 HB1 ALA A 23 8.626 -4.438 22.555 1.00 0.00 H new ATOM 0 HB2 ALA A 23 8.496 -4.490 24.330 1.00 0.00 H new ATOM 0 HB3 ALA A 23 9.062 -5.922 23.437 1.00 0.00 H new ATOM 365 N GLU A 24 7.038 -7.611 21.955 1.00 0.00 N ATOM 366 CA GLU A 24 6.877 -8.402 20.737 1.00 0.00 C ATOM 367 C GLU A 24 5.405 -8.462 20.325 1.00 0.00 C ATOM 368 O GLU A 24 5.088 -8.436 19.136 1.00 0.00 O ATOM 369 CB GLU A 24 7.441 -9.824 20.911 1.00 0.00 C ATOM 370 CG GLU A 24 8.971 -9.769 20.971 1.00 0.00 C ATOM 371 CD GLU A 24 9.526 -11.141 21.341 1.00 0.00 C ATOM 372 OE1 GLU A 24 8.748 -11.977 21.770 1.00 0.00 O ATOM 373 OE2 GLU A 24 10.721 -11.335 21.188 1.00 0.00 O1- ATOM 0 H GLU A 24 7.388 -8.130 22.760 1.00 0.00 H new ATOM 0 HA GLU A 24 7.444 -7.910 19.947 1.00 0.00 H new ATOM 0 HB2 GLU A 24 7.048 -10.273 21.823 1.00 0.00 H new ATOM 0 HB3 GLU A 24 7.122 -10.456 20.082 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.370 -9.453 20.007 1.00 0.00 H new ATOM 0 HG3 GLU A 24 9.288 -9.029 21.705 1.00 0.00 H new ATOM 380 N LEU A 25 4.508 -8.541 21.309 1.00 0.00 N ATOM 381 CA LEU A 25 3.076 -8.599 21.020 1.00 0.00 C ATOM 382 C LEU A 25 2.532 -7.199 20.746 1.00 0.00 C ATOM 383 O LEU A 25 1.445 -7.044 20.189 1.00 0.00 O ATOM 384 CB LEU A 25 2.311 -9.221 22.196 1.00 0.00 C ATOM 385 CG LEU A 25 2.754 -10.678 22.413 1.00 0.00 C ATOM 386 CD1 LEU A 25 2.066 -11.226 23.668 1.00 0.00 C ATOM 387 CD2 LEU A 25 2.370 -11.541 21.194 1.00 0.00 C ATOM 0 H LEU A 25 4.744 -8.566 22.301 1.00 0.00 H new ATOM 0 HA LEU A 25 2.935 -9.220 20.136 1.00 0.00 H new ATOM 0 HB2 LEU A 25 2.489 -8.641 23.102 1.00 0.00 H new ATOM 0 HB3 LEU A 25 1.239 -9.185 22.001 1.00 0.00 H new ATOM 0 HG LEU A 25 3.836 -10.711 22.537 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.374 -12.259 23.830 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.349 -10.623 24.531 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.985 -11.186 23.537 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.690 -12.570 21.361 1.00 0.00 H new ATOM 0 HD22 LEU A 25 1.289 -11.515 21.056 1.00 0.00 H new ATOM 0 HD23 LEU A 25 2.860 -11.149 20.302 1.00 0.00 H new ATOM 399 N GLU A 26 3.294 -6.186 21.142 1.00 0.00 N ATOM 400 CA GLU A 26 2.873 -4.801 20.930 1.00 0.00 C ATOM 401 C GLU A 26 2.742 -4.502 19.436 1.00 0.00 C ATOM 402 O GLU A 26 1.831 -3.787 19.019 1.00 0.00 O ATOM 403 CB GLU A 26 3.847 -3.810 21.599 1.00 0.00 C ATOM 404 CG GLU A 26 3.333 -2.379 21.406 1.00 0.00 C ATOM 405 CD GLU A 26 4.250 -1.398 22.128 1.00 0.00 C ATOM 406 OE1 GLU A 26 5.213 -1.846 22.728 1.00 0.00 O ATOM 407 OE2 GLU A 26 3.975 -0.211 22.070 1.00 0.00 O1- ATOM 0 H GLU A 26 4.196 -6.292 21.606 1.00 0.00 H new ATOM 0 HA GLU A 26 1.896 -4.674 21.397 1.00 0.00 H new ATOM 0 HB2 GLU A 26 3.938 -4.035 22.662 1.00 0.00 H new ATOM 0 HB3 GLU A 26 4.842 -3.912 21.165 1.00 0.00 H new ATOM 0 HG2 GLU A 26 3.292 -2.138 20.344 1.00 0.00 H new ATOM 0 HG3 GLU A 26 2.317 -2.293 21.792 1.00 0.00 H new ATOM 414 N ARG A 27 3.653 -5.048 18.628 1.00 0.00 N ATOM 415 CA ARG A 27 3.608 -4.817 17.186 1.00 0.00 C ATOM 416 C ARG A 27 2.306 -5.360 16.594 1.00 0.00 C ATOM 417 O ARG A 27 1.726 -4.750 15.696 1.00 0.00 O ATOM 418 CB ARG A 27 4.825 -5.445 16.480 1.00 0.00 C ATOM 419 CG ARG A 27 4.748 -5.149 14.979 1.00 0.00 C ATOM 420 CD ARG A 27 6.027 -5.637 14.297 1.00 0.00 C ATOM 421 NE ARG A 27 5.945 -5.417 12.856 1.00 0.00 N ATOM 422 CZ ARG A 27 6.201 -4.225 12.327 1.00 0.00 C ATOM 423 NH1 ARG A 27 6.127 -4.056 11.035 1.00 0.00 N1+ ATOM 424 NH2 ARG A 27 6.525 -3.224 13.098 1.00 0.00 N ATOM 0 H ARG A 27 4.419 -5.644 18.942 1.00 0.00 H new ATOM 0 HA ARG A 27 3.644 -3.740 17.020 1.00 0.00 H new ATOM 0 HB2 ARG A 27 5.749 -5.042 16.895 1.00 0.00 H new ATOM 0 HB3 ARG A 27 4.843 -6.522 16.650 1.00 0.00 H new ATOM 0 HG2 ARG A 27 3.880 -5.644 14.544 1.00 0.00 H new ATOM 0 HG3 ARG A 27 4.621 -4.079 14.814 1.00 0.00 H new ATOM 0 HD2 ARG A 27 6.889 -5.109 14.704 1.00 0.00 H new ATOM 0 HD3 ARG A 27 6.176 -6.697 14.503 1.00 0.00 H new ATOM 0 HE ARG A 27 5.687 -6.192 12.245 1.00 0.00 H new ATOM 0 HH11 ARG A 27 5.873 -4.838 10.432 1.00 0.00 H new ATOM 0 HH12 ARG A 27 6.323 -3.141 10.628 1.00 0.00 H new ATOM 0 HH21 ARG A 27 6.582 -3.356 14.108 1.00 0.00 H new ATOM 0 HH22 ARG A 27 6.721 -2.310 12.691 1.00 0.00 H new ATOM 438 N LEU A 28 1.844 -6.504 17.095 1.00 0.00 N ATOM 439 CA LEU A 28 0.608 -7.091 16.590 1.00 0.00 C ATOM 440 C LEU A 28 -0.579 -6.166 16.871 1.00 0.00 C ATOM 441 O LEU A 28 -1.489 -6.053 16.050 1.00 0.00 O ATOM 442 CB LEU A 28 0.351 -8.483 17.207 1.00 0.00 C ATOM 443 CG LEU A 28 1.310 -9.529 16.609 1.00 0.00 C ATOM 444 CD1 LEU A 28 1.010 -9.759 15.114 1.00 0.00 C ATOM 445 CD2 LEU A 28 2.762 -9.063 16.781 1.00 0.00 C ATOM 0 H LEU A 28 2.299 -7.034 17.838 1.00 0.00 H new ATOM 0 HA LEU A 28 0.717 -7.213 15.512 1.00 0.00 H new ATOM 0 HB2 LEU A 28 0.483 -8.437 18.288 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.681 -8.782 17.025 1.00 0.00 H new ATOM 0 HG LEU A 28 1.164 -10.470 17.139 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.700 -10.502 14.714 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.013 -10.116 14.999 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.131 -8.822 14.570 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.436 -9.807 16.356 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.902 -8.112 16.268 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.981 -8.939 17.842 1.00 0.00 H new ATOM 457 N LYS A 29 -0.567 -5.505 18.031 1.00 0.00 N ATOM 458 CA LYS A 29 -1.657 -4.596 18.393 1.00 0.00 C ATOM 459 C LYS A 29 -1.422 -3.203 17.815 1.00 0.00 C ATOM 460 O LYS A 29 -2.339 -2.383 17.763 1.00 0.00 O ATOM 461 CB LYS A 29 -1.784 -4.496 19.919 1.00 0.00 C ATOM 462 CG LYS A 29 -2.202 -5.854 20.491 1.00 0.00 C ATOM 463 CD LYS A 29 -2.330 -5.748 22.012 1.00 0.00 C ATOM 464 CE LYS A 29 -2.712 -7.112 22.589 1.00 0.00 C ATOM 465 NZ LYS A 29 -4.045 -7.519 22.062 1.00 0.00 N1+ ATOM 0 H LYS A 29 0.175 -5.580 18.727 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.579 -5.000 17.976 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -0.834 -4.184 20.353 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -2.520 -3.737 20.184 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -3.151 -6.167 20.056 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.465 -6.613 20.229 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -1.388 -5.410 22.444 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -3.085 -5.007 22.273 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -1.961 -7.855 22.321 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -2.739 -7.064 23.678 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -4.457 -8.245 22.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -4.674 -6.691 22.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -3.936 -7.905 21.103 1.00 0.00 H new ATOM 479 N SER A 30 -0.193 -2.939 17.383 1.00 0.00 N ATOM 480 CA SER A 30 0.138 -1.634 16.817 1.00 0.00 C ATOM 481 C SER A 30 -0.606 -1.415 15.503 1.00 0.00 C ATOM 482 O SER A 30 -0.782 -0.280 15.061 1.00 0.00 O ATOM 483 CB SER A 30 1.644 -1.525 16.573 1.00 0.00 C ATOM 484 OG SER A 30 2.021 -2.421 15.537 1.00 0.00 O ATOM 0 H SER A 30 0.582 -3.601 17.413 1.00 0.00 H new ATOM 0 HA SER A 30 -0.167 -0.869 17.531 1.00 0.00 H new ATOM 0 HB2 SER A 30 1.906 -0.503 16.298 1.00 0.00 H new ATOM 0 HB3 SER A 30 2.189 -1.759 17.487 1.00 0.00 H new ATOM 0 HG SER A 30 1.631 -3.303 15.710 1.00 0.00 H new ATOM 490 N GLU A 31 -1.044 -2.508 14.885 1.00 0.00 N ATOM 491 CA GLU A 31 -1.768 -2.414 13.619 1.00 0.00 C ATOM 492 C GLU A 31 -3.071 -1.630 13.805 1.00 0.00 C ATOM 493 O GLU A 31 -3.452 -0.841 12.940 1.00 0.00 O ATOM 494 CB GLU A 31 -2.062 -3.811 13.044 1.00 0.00 C ATOM 495 CG GLU A 31 -2.767 -3.673 11.691 1.00 0.00 C ATOM 496 CD GLU A 31 -2.996 -5.050 11.079 1.00 0.00 C ATOM 497 OE1 GLU A 31 -2.613 -6.026 11.703 1.00 0.00 O ATOM 498 OE2 GLU A 31 -3.550 -5.110 9.993 1.00 0.00 O1- ATOM 0 H GLU A 31 -0.913 -3.458 15.233 1.00 0.00 H new ATOM 0 HA GLU A 31 -1.136 -1.881 12.908 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -1.133 -4.369 12.926 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -2.688 -4.375 13.735 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -3.720 -3.160 11.819 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -2.164 -3.063 11.018 1.00 0.00 H new ATOM 505 N ALA A 32 -3.753 -1.848 14.934 1.00 0.00 N ATOM 506 CA ALA A 32 -5.011 -1.148 15.205 1.00 0.00 C ATOM 507 C ALA A 32 -4.745 0.256 15.755 1.00 0.00 C ATOM 508 O ALA A 32 -5.614 1.125 15.707 1.00 0.00 O ATOM 509 CB ALA A 32 -5.860 -1.935 16.212 1.00 0.00 C ATOM 0 H ALA A 32 -3.460 -2.495 15.666 1.00 0.00 H new ATOM 0 HA ALA A 32 -5.554 -1.064 14.264 1.00 0.00 H new ATOM 0 HB1 ALA A 32 -6.790 -1.399 16.401 1.00 0.00 H new ATOM 0 HB2 ALA A 32 -6.085 -2.921 15.806 1.00 0.00 H new ATOM 0 HB3 ALA A 32 -5.309 -2.044 17.146 1.00 0.00 H new ATOM 515 N ALA A 33 -3.541 0.466 16.292 1.00 0.00 N ATOM 516 CA ALA A 33 -3.173 1.767 16.865 1.00 0.00 C ATOM 517 C ALA A 33 -2.509 2.667 15.824 1.00 0.00 C ATOM 518 O ALA A 33 -2.192 3.822 16.105 1.00 0.00 O ATOM 519 CB ALA A 33 -2.216 1.575 18.048 1.00 0.00 C ATOM 0 H ALA A 33 -2.808 -0.241 16.343 1.00 0.00 H new ATOM 0 HA ALA A 33 -4.091 2.246 17.206 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -1.951 2.547 18.463 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -2.702 0.973 18.815 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -1.313 1.068 17.707 1.00 0.00 H new ATOM 525 N ASP A 34 -2.292 2.131 14.629 1.00 0.00 N ATOM 526 CA ASP A 34 -1.655 2.896 13.559 1.00 0.00 C ATOM 527 C ASP A 34 -2.661 3.808 12.865 1.00 0.00 C ATOM 528 O ASP A 34 -2.315 4.524 11.925 1.00 0.00 O ATOM 529 CB ASP A 34 -1.035 1.943 12.537 1.00 0.00 C ATOM 530 CG ASP A 34 -2.128 1.153 11.823 1.00 0.00 C ATOM 531 OD1 ASP A 34 -3.288 1.380 12.124 1.00 0.00 O ATOM 532 OD2 ASP A 34 -1.788 0.334 10.985 1.00 0.00 O1- ATOM 0 H ASP A 34 -2.545 1.176 14.375 1.00 0.00 H new ATOM 0 HA ASP A 34 -0.875 3.516 14.001 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -0.450 2.507 11.810 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -0.349 1.259 13.036 1.00 0.00 H new ATOM 537 N HIS A 35 -3.907 3.785 13.336 1.00 0.00 N ATOM 538 CA HIS A 35 -4.958 4.624 12.754 1.00 0.00 C ATOM 539 C HIS A 35 -5.160 5.879 13.597 1.00 0.00 C ATOM 540 O HIS A 35 -6.048 6.686 13.326 1.00 0.00 O ATOM 541 CB HIS A 35 -6.274 3.845 12.681 1.00 0.00 C ATOM 542 CG HIS A 35 -6.091 2.633 11.809 1.00 0.00 C ATOM 543 ND1 HIS A 35 -6.042 1.293 12.099 1.00 0.00 N flip ATOM 544 CD2 HIS A 35 -5.929 2.729 10.435 1.00 0.00 C flip ATOM 545 CE1 HIS A 35 -5.853 0.566 10.928 1.00 0.00 C flip ATOM 546 NE2 HIS A 35 -5.792 1.480 9.954 1.00 0.00 N flip ATOM 0 H HIS A 35 -4.214 3.200 14.113 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.652 4.912 11.748 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -6.586 3.543 13.681 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.063 4.480 12.279 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -5.915 3.641 9.856 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -5.773 -0.506 10.827 1.00 0.00 H new ATOM 0 HE2 HIS A 35 -5.658 1.258 8.968 1.00 0.00 H new ATOM 554 N ASP A 36 -4.325 6.036 14.619 1.00 0.00 N ATOM 555 CA ASP A 36 -4.417 7.199 15.497 1.00 0.00 C ATOM 556 C ASP A 36 -4.161 8.487 14.712 1.00 0.00 C ATOM 557 O ASP A 36 -4.787 9.513 14.975 1.00 0.00 O ATOM 558 CB ASP A 36 -3.427 7.085 16.669 1.00 0.00 C ATOM 559 CG ASP A 36 -3.894 6.006 17.641 1.00 0.00 C ATOM 560 OD1 ASP A 36 -5.033 5.584 17.524 1.00 0.00 O ATOM 561 OD2 ASP A 36 -3.105 5.617 18.486 1.00 0.00 O1- ATOM 0 H ASP A 36 -3.583 5.379 14.859 1.00 0.00 H new ATOM 0 HA ASP A 36 -5.427 7.232 15.905 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -2.433 6.843 16.294 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -3.349 8.042 17.185 1.00 0.00 H new ATOM 566 N LYS A 37 -3.242 8.431 13.748 1.00 0.00 N ATOM 567 CA LYS A 37 -2.928 9.613 12.946 1.00 0.00 C ATOM 568 C LYS A 37 -4.165 10.078 12.173 1.00 0.00 C ATOM 569 O LYS A 37 -4.397 11.278 12.035 1.00 0.00 O ATOM 570 CB LYS A 37 -1.753 9.340 11.983 1.00 0.00 C ATOM 571 CG LYS A 37 -1.404 10.627 11.221 1.00 0.00 C ATOM 572 CD LYS A 37 -0.237 10.381 10.251 1.00 0.00 C ATOM 573 CE LYS A 37 1.102 10.409 11.000 1.00 0.00 C ATOM 574 NZ LYS A 37 1.282 11.741 11.646 1.00 0.00 N1+ ATOM 0 H LYS A 37 -2.710 7.595 13.506 1.00 0.00 H new ATOM 0 HA LYS A 37 -2.622 10.409 13.624 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -0.885 8.989 12.542 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.021 8.550 11.281 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -2.276 10.977 10.668 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -1.138 11.413 11.927 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -0.364 9.417 9.758 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -0.239 11.142 9.470 1.00 0.00 H new ATOM 0 HE2 LYS A 37 1.126 9.621 11.753 1.00 0.00 H new ATOM 0 HE3 LYS A 37 1.922 10.214 10.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 2.297 11.958 11.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 0.811 12.471 11.074 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 0.864 11.724 12.598 1.00 0.00 H new ATOM 588 N LYS A 38 -4.955 9.131 11.669 1.00 0.00 N ATOM 589 CA LYS A 38 -6.155 9.481 10.916 1.00 0.00 C ATOM 590 C LYS A 38 -7.140 10.247 11.801 1.00 0.00 C ATOM 591 O LYS A 38 -7.814 11.166 11.336 1.00 0.00 O ATOM 592 CB LYS A 38 -6.831 8.223 10.332 1.00 0.00 C ATOM 593 CG LYS A 38 -5.973 7.641 9.189 1.00 0.00 C ATOM 594 CD LYS A 38 -6.293 8.335 7.850 1.00 0.00 C ATOM 595 CE LYS A 38 -7.539 7.712 7.206 1.00 0.00 C ATOM 596 NZ LYS A 38 -7.750 8.311 5.858 1.00 0.00 N1+ ATOM 0 H LYS A 38 -4.788 8.130 11.767 1.00 0.00 H new ATOM 0 HA LYS A 38 -5.855 10.122 10.088 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -6.963 7.476 11.114 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -7.824 8.474 9.960 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -4.916 7.765 9.424 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -6.156 6.570 9.101 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -6.456 9.400 8.015 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -5.443 8.244 7.174 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -7.417 6.632 7.121 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -8.412 7.886 7.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -8.594 7.890 5.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -7.884 9.338 5.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -6.920 8.123 5.261 1.00 0.00 H new ATOM 610 N GLU A 39 -7.221 9.870 13.077 1.00 0.00 N ATOM 611 CA GLU A 39 -8.131 10.540 14.001 1.00 0.00 C ATOM 612 C GLU A 39 -7.709 11.994 14.207 1.00 0.00 C ATOM 613 O GLU A 39 -8.545 12.860 14.465 1.00 0.00 O ATOM 614 CB GLU A 39 -8.166 9.810 15.352 1.00 0.00 C ATOM 615 CG GLU A 39 -8.766 8.414 15.162 1.00 0.00 C ATOM 616 CD GLU A 39 -10.246 8.523 14.813 1.00 0.00 C ATOM 617 OE1 GLU A 39 -10.817 9.572 15.061 1.00 0.00 O ATOM 618 OE2 GLU A 39 -10.786 7.557 14.303 1.00 0.00 O1- ATOM 0 H GLU A 39 -6.674 9.114 13.489 1.00 0.00 H new ATOM 0 HA GLU A 39 -9.130 10.520 13.566 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -7.159 9.732 15.762 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -8.759 10.378 16.069 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -8.235 7.886 14.369 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -8.641 7.829 16.073 1.00 0.00 H new ATOM 625 N ALA A 40 -6.410 12.259 14.087 1.00 0.00 N ATOM 626 CA ALA A 40 -5.901 13.620 14.263 1.00 0.00 C ATOM 627 C ALA A 40 -6.481 14.546 13.197 1.00 0.00 C ATOM 628 O ALA A 40 -6.568 15.757 13.399 1.00 0.00 O ATOM 629 CB ALA A 40 -4.366 13.647 14.195 1.00 0.00 C ATOM 0 H ALA A 40 -5.698 11.561 13.872 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.211 13.969 15.248 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -4.014 14.670 14.329 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -3.956 13.016 14.983 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.038 13.274 13.225 1.00 0.00 H new ATOM 635 N GLU A 41 -6.875 13.970 12.064 1.00 0.00 N ATOM 636 CA GLU A 41 -7.445 14.764 10.978 1.00 0.00 C ATOM 637 C GLU A 41 -8.737 15.445 11.431 1.00 0.00 C ATOM 638 O GLU A 41 -9.005 16.587 11.055 1.00 0.00 O ATOM 639 CB GLU A 41 -7.700 13.898 9.727 1.00 0.00 C ATOM 640 CG GLU A 41 -8.238 14.779 8.596 1.00 0.00 C ATOM 641 CD GLU A 41 -8.424 13.946 7.332 1.00 0.00 C ATOM 642 OE1 GLU A 41 -8.140 12.760 7.381 1.00 0.00 O ATOM 643 OE2 GLU A 41 -8.847 14.505 6.334 1.00 0.00 O1- ATOM 0 H GLU A 41 -6.812 12.970 11.875 1.00 0.00 H new ATOM 0 HA GLU A 41 -6.721 15.534 10.711 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -6.776 13.411 9.415 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -8.415 13.108 9.958 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -9.188 15.225 8.891 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -7.547 15.600 8.403 1.00 0.00 H new ATOM 650 N ARG A 42 -9.537 14.748 12.238 1.00 0.00 N ATOM 651 CA ARG A 42 -10.793 15.320 12.722 1.00 0.00 C ATOM 652 C ARG A 42 -10.528 16.579 13.553 1.00 0.00 C ATOM 653 O ARG A 42 -11.284 17.547 13.480 1.00 0.00 O ATOM 654 CB ARG A 42 -11.594 14.293 13.546 1.00 0.00 C ATOM 655 CG ARG A 42 -12.909 14.926 14.004 1.00 0.00 C ATOM 656 CD ARG A 42 -13.778 13.865 14.683 1.00 0.00 C ATOM 657 NE ARG A 42 -13.118 13.366 15.884 1.00 0.00 N ATOM 658 CZ ARG A 42 -13.603 12.325 16.550 1.00 0.00 C ATOM 659 NH1 ARG A 42 -12.995 11.895 17.623 1.00 0.00 N1+ ATOM 660 NH2 ARG A 42 -14.688 11.730 16.133 1.00 0.00 N ATOM 0 H ARG A 42 -9.343 13.802 12.566 1.00 0.00 H new ATOM 0 HA ARG A 42 -11.390 15.594 11.852 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -11.794 13.405 12.946 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -11.013 13.970 14.410 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -12.709 15.745 14.696 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -13.437 15.351 13.150 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -14.748 14.290 14.942 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -13.965 13.042 13.993 1.00 0.00 H new ATOM 0 HE ARG A 42 -12.270 13.824 16.218 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -12.147 12.359 17.949 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -13.368 11.095 18.135 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -15.163 12.065 15.295 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -15.060 10.930 16.645 1.00 0.00 H new ATOM 674 N LYS A 43 -9.455 16.561 14.347 1.00 0.00 N ATOM 675 CA LYS A 43 -9.116 17.710 15.186 1.00 0.00 C ATOM 676 C LYS A 43 -8.691 18.906 14.337 1.00 0.00 C ATOM 677 O LYS A 43 -8.772 20.051 14.780 1.00 0.00 O ATOM 678 CB LYS A 43 -7.986 17.346 16.156 1.00 0.00 C ATOM 679 CG LYS A 43 -8.494 16.320 17.171 1.00 0.00 C ATOM 680 CD LYS A 43 -7.367 15.956 18.139 1.00 0.00 C ATOM 681 CE LYS A 43 -7.878 14.934 19.154 1.00 0.00 C ATOM 682 NZ LYS A 43 -6.777 14.572 20.093 1.00 0.00 N1+ ATOM 0 H LYS A 43 -8.813 15.772 14.426 1.00 0.00 H new ATOM 0 HA LYS A 43 -10.007 17.983 15.751 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -7.137 16.939 15.606 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -7.633 18.239 16.672 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -9.343 16.727 17.721 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -8.847 15.427 16.655 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -6.519 15.546 17.590 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -7.012 16.849 18.653 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -8.722 15.346 19.708 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -8.239 14.044 18.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -7.124 13.877 20.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -5.985 14.162 19.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -6.453 15.424 20.593 1.00 0.00 H new ATOM 696 N ALA A 44 -8.232 18.636 13.118 1.00 0.00 N ATOM 697 CA ALA A 44 -7.791 19.710 12.227 1.00 0.00 C ATOM 698 C ALA A 44 -8.943 20.662 11.915 1.00 0.00 C ATOM 699 O ALA A 44 -8.723 21.821 11.564 1.00 0.00 O ATOM 700 CB ALA A 44 -7.226 19.140 10.917 1.00 0.00 C ATOM 0 H ALA A 44 -8.155 17.697 12.727 1.00 0.00 H new ATOM 0 HA ALA A 44 -7.003 20.261 12.740 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -6.905 19.958 10.272 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -6.374 18.497 11.138 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -7.997 18.560 10.410 1.00 0.00 H new ATOM 706 N LEU A 45 -10.171 20.168 12.045 1.00 0.00 N ATOM 707 CA LEU A 45 -11.346 20.989 11.771 1.00 0.00 C ATOM 708 C LEU A 45 -11.453 22.121 12.790 1.00 0.00 C ATOM 709 O LEU A 45 -11.991 23.187 12.490 1.00 0.00 O ATOM 710 CB LEU A 45 -12.625 20.135 11.809 1.00 0.00 C ATOM 711 CG LEU A 45 -12.614 19.120 10.657 1.00 0.00 C ATOM 712 CD1 LEU A 45 -13.804 18.168 10.823 1.00 0.00 C ATOM 713 CD2 LEU A 45 -12.713 19.842 9.296 1.00 0.00 C ATOM 0 H LEU A 45 -10.377 19.212 12.336 1.00 0.00 H new ATOM 0 HA LEU A 45 -11.237 21.415 10.774 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -12.695 19.613 12.763 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -13.503 20.776 11.731 1.00 0.00 H new ATOM 0 HG LEU A 45 -11.679 18.560 10.682 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -13.806 17.442 10.010 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -13.721 17.645 11.776 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -14.732 18.739 10.802 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -12.704 19.106 8.492 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -13.640 20.414 9.254 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -11.865 20.517 9.180 1.00 0.00 H new ATOM 725 N GLU A 46 -10.939 21.887 13.996 1.00 0.00 N ATOM 726 CA GLU A 46 -10.990 22.903 15.044 1.00 0.00 C ATOM 727 C GLU A 46 -10.206 24.147 14.626 1.00 0.00 C ATOM 728 O GLU A 46 -10.603 25.270 14.940 1.00 0.00 O ATOM 729 CB GLU A 46 -10.444 22.352 16.372 1.00 0.00 C ATOM 730 CG GLU A 46 -11.423 21.319 16.932 1.00 0.00 C ATOM 731 CD GLU A 46 -10.822 20.643 18.160 1.00 0.00 C ATOM 732 OE1 GLU A 46 -9.639 20.825 18.393 1.00 0.00 O ATOM 733 OE2 GLU A 46 -11.555 19.952 18.850 1.00 0.00 O1- ATOM 0 H GLU A 46 -10.488 21.014 14.269 1.00 0.00 H new ATOM 0 HA GLU A 46 -12.034 23.181 15.191 1.00 0.00 H new ATOM 0 HB2 GLU A 46 -9.467 21.896 16.215 1.00 0.00 H new ATOM 0 HB3 GLU A 46 -10.306 23.164 17.086 1.00 0.00 H new ATOM 0 HG2 GLU A 46 -12.363 21.803 17.197 1.00 0.00 H new ATOM 0 HG3 GLU A 46 -11.652 20.573 16.171 1.00 0.00 H new