USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 451 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 28 LYS NZ :NH3+ -154:sc= 0 (180deg=-0.016) USER MOD Set 1.2: A 29 ASN : amide:sc= -0.0193 K(o=-0.019,f=-1.1) USER MOD Single : A 11 LYS NZ :NH3+ -119:sc= -0.876 (180deg=-4.27!) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= -0.0193 K(o=-0.019,f=-1.4!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS : no HD1:sc= 0 X(o=0,f=-0.0018) USER MOD Single : A 42 CYS SG : rot -125:sc= 0.508! USER MOD Single : A 48 ASN : amide:sc= -0.464 X(o=-0.46,f=0) USER MOD Single : A 57 LYS NZ :NH3+ 152:sc=-0.00471 (180deg=-0.93) USER MOD ----------------------------------------------------------------- ATOM 66 N ARG A 8 1.091 -5.374 3.491 1.00 0.00 N ATOM 67 CA ARG A 8 -0.082 -4.651 3.016 1.00 0.00 C ATOM 68 C ARG A 8 0.265 -3.789 1.806 1.00 0.00 C ATOM 69 O ARG A 8 1.333 -3.181 1.750 1.00 0.00 O ATOM 70 CB ARG A 8 -0.655 -3.777 4.132 1.00 0.00 C ATOM 71 CG ARG A 8 -2.159 -3.573 4.034 1.00 0.00 C ATOM 72 CD ARG A 8 -2.711 -2.891 5.276 1.00 0.00 C ATOM 73 NE ARG A 8 -4.115 -3.219 5.503 1.00 0.00 N ATOM 74 CZ ARG A 8 -4.526 -4.371 6.019 1.00 0.00 C ATOM 75 NH1 ARG A 8 -3.643 -5.301 6.362 1.00 0.00 N ATOM 76 NH2 ARG A 8 -5.822 -4.597 6.195 1.00 0.00 N ATOM 0 HA ARG A 8 -0.833 -5.382 2.716 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -0.420 -4.231 5.095 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -0.163 -2.805 4.110 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.389 -2.971 3.155 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.650 -4.537 3.898 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.124 -3.190 6.145 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.603 -1.811 5.175 1.00 0.00 H new ATOM 0 HE ARG A 8 -4.819 -2.525 5.251 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.646 -5.131 6.229 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.962 -6.185 6.758 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -6.504 -3.885 5.934 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.136 -5.483 6.592 1.00 0.00 H new ATOM 90 N ARG A 9 -0.645 -3.742 0.838 1.00 0.00 N ATOM 91 CA ARG A 9 -0.436 -2.955 -0.371 1.00 0.00 C ATOM 92 C ARG A 9 -1.666 -2.113 -0.692 1.00 0.00 C ATOM 93 O ARG A 9 -2.794 -2.604 -0.654 1.00 0.00 O ATOM 94 CB ARG A 9 -0.109 -3.872 -1.551 1.00 0.00 C ATOM 95 CG ARG A 9 1.117 -4.742 -1.325 1.00 0.00 C ATOM 96 CD ARG A 9 1.777 -5.125 -2.640 1.00 0.00 C ATOM 97 NE ARG A 9 1.182 -6.325 -3.222 1.00 0.00 N ATOM 98 CZ ARG A 9 1.458 -7.557 -2.810 1.00 0.00 C ATOM 99 NH1 ARG A 9 2.316 -7.750 -1.817 1.00 0.00 N ATOM 100 NH2 ARG A 9 0.875 -8.598 -3.388 1.00 0.00 N ATOM 0 H ARG A 9 -1.535 -4.240 0.868 1.00 0.00 H new ATOM 0 HA ARG A 9 0.405 -2.284 -0.197 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.967 -4.513 -1.750 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.047 -3.263 -2.441 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.833 -4.209 -0.699 1.00 0.00 H new ATOM 0 HG3 ARG A 9 0.830 -5.644 -0.784 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.688 -4.298 -3.345 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.842 -5.291 -2.476 1.00 0.00 H new ATOM 0 HE ARG A 9 0.518 -6.211 -3.987 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.765 -6.951 -1.369 1.00 0.00 H new ATOM 0 HH12 ARG A 9 2.527 -8.697 -1.502 1.00 0.00 H new ATOM 0 HH21 ARG A 9 0.213 -8.453 -4.151 1.00 0.00 H new ATOM 0 HH22 ARG A 9 1.088 -9.543 -3.070 1.00 0.00 H new ATOM 114 N ALA A 10 -1.441 -0.842 -1.010 1.00 0.00 N ATOM 115 CA ALA A 10 -2.532 0.067 -1.339 1.00 0.00 C ATOM 116 C ALA A 10 -2.378 0.618 -2.753 1.00 0.00 C ATOM 117 O ALA A 10 -1.321 1.131 -3.119 1.00 0.00 O ATOM 118 CB ALA A 10 -2.593 1.205 -0.331 1.00 0.00 C ATOM 0 H ALA A 10 -0.514 -0.419 -1.047 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.466 -0.493 -1.294 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.412 1.876 -0.589 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.757 0.799 0.667 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.653 1.757 -0.348 1.00 0.00 H new ATOM 124 N LYS A 11 -3.440 0.510 -3.545 1.00 0.00 N ATOM 125 CA LYS A 11 -3.425 0.998 -4.918 1.00 0.00 C ATOM 126 C LYS A 11 -3.752 2.486 -4.970 1.00 0.00 C ATOM 127 O LYS A 11 -4.694 2.947 -4.327 1.00 0.00 O ATOM 128 CB LYS A 11 -4.426 0.213 -5.770 1.00 0.00 C ATOM 129 CG LYS A 11 -4.563 0.744 -7.188 1.00 0.00 C ATOM 130 CD LYS A 11 -5.643 1.810 -7.282 1.00 0.00 C ATOM 131 CE LYS A 11 -7.020 1.192 -7.465 1.00 0.00 C ATOM 132 NZ LYS A 11 -8.028 2.203 -7.891 1.00 0.00 N ATOM 0 H LYS A 11 -4.323 0.088 -3.258 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.422 0.851 -5.319 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.117 -0.831 -5.810 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.402 0.238 -5.285 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.610 1.160 -7.515 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.801 -0.077 -7.864 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.634 2.420 -6.379 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.427 2.475 -8.118 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.966 0.397 -8.209 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.339 0.732 -6.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.781 2.266 -7.176 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.568 3.130 -7.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.440 1.920 -8.803 1.00 0.00 H new ATOM 146 N ALA A 12 -2.970 3.233 -5.742 1.00 0.00 N ATOM 147 CA ALA A 12 -3.180 4.669 -5.881 1.00 0.00 C ATOM 148 C ALA A 12 -4.429 4.964 -6.705 1.00 0.00 C ATOM 149 O ALA A 12 -4.577 4.471 -7.824 1.00 0.00 O ATOM 150 CB ALA A 12 -1.960 5.322 -6.516 1.00 0.00 C ATOM 0 H ALA A 12 -2.185 2.868 -6.281 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.326 5.088 -4.885 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.131 6.394 -6.614 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.086 5.149 -5.887 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.788 4.891 -7.502 1.00 0.00 H new ATOM 156 N LEU A 13 -5.324 5.770 -6.145 1.00 0.00 N ATOM 157 CA LEU A 13 -6.561 6.130 -6.828 1.00 0.00 C ATOM 158 C LEU A 13 -6.329 7.276 -7.808 1.00 0.00 C ATOM 159 O LEU A 13 -7.029 7.398 -8.814 1.00 0.00 O ATOM 160 CB LEU A 13 -7.633 6.523 -5.810 1.00 0.00 C ATOM 161 CG LEU A 13 -7.961 5.479 -4.743 1.00 0.00 C ATOM 162 CD1 LEU A 13 -8.880 6.068 -3.684 1.00 0.00 C ATOM 163 CD2 LEU A 13 -8.592 4.249 -5.376 1.00 0.00 C ATOM 0 H LEU A 13 -5.216 6.186 -5.220 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.903 5.261 -7.389 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.312 7.436 -5.309 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.549 6.761 -6.351 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.032 5.177 -4.260 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.102 5.310 -2.933 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.390 6.917 -3.208 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.808 6.399 -4.151 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.819 3.517 -4.601 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.512 4.534 -5.886 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.898 3.813 -6.095 1.00 0.00 H new ATOM 175 N LEU A 14 -5.342 8.112 -7.508 1.00 0.00 N ATOM 176 CA LEU A 14 -5.015 9.249 -8.363 1.00 0.00 C ATOM 177 C LEU A 14 -3.529 9.584 -8.278 1.00 0.00 C ATOM 178 O LEU A 14 -2.770 8.911 -7.582 1.00 0.00 O ATOM 179 CB LEU A 14 -5.848 10.468 -7.964 1.00 0.00 C ATOM 180 CG LEU A 14 -5.868 10.812 -6.475 1.00 0.00 C ATOM 181 CD1 LEU A 14 -6.100 12.300 -6.273 1.00 0.00 C ATOM 182 CD2 LEU A 14 -6.936 10.001 -5.755 1.00 0.00 C ATOM 0 H LEU A 14 -4.754 8.025 -6.679 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.249 8.978 -9.392 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.473 11.333 -8.511 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.875 10.304 -8.292 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.897 10.557 -6.050 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.111 12.525 -5.207 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.299 12.862 -6.754 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.056 12.582 -6.713 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.936 10.259 -4.696 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.913 10.225 -6.183 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.725 8.938 -5.870 1.00 0.00 H new ATOM 194 N ASP A 15 -3.123 10.629 -8.990 1.00 0.00 N ATOM 195 CA ASP A 15 -1.729 11.057 -8.993 1.00 0.00 C ATOM 196 C ASP A 15 -1.437 11.965 -7.801 1.00 0.00 C ATOM 197 O ASP A 15 -2.036 13.030 -7.659 1.00 0.00 O ATOM 198 CB ASP A 15 -1.399 11.783 -10.297 1.00 0.00 C ATOM 199 CG ASP A 15 -1.673 13.272 -10.216 1.00 0.00 C ATOM 200 OD1 ASP A 15 -2.860 13.661 -10.264 1.00 0.00 O ATOM 201 OD2 ASP A 15 -0.702 14.049 -10.105 1.00 0.00 O ATOM 0 H ASP A 15 -3.739 11.196 -9.573 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.101 10.169 -8.913 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.349 11.623 -10.543 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.986 11.352 -11.108 1.00 0.00 H new ATOM 206 N PHE A 16 -0.513 11.535 -6.949 1.00 0.00 N ATOM 207 CA PHE A 16 -0.142 12.307 -5.769 1.00 0.00 C ATOM 208 C PHE A 16 1.321 12.738 -5.837 1.00 0.00 C ATOM 209 O PHE A 16 2.226 11.936 -5.611 1.00 0.00 O ATOM 210 CB PHE A 16 -0.385 11.491 -4.500 1.00 0.00 C ATOM 211 CG PHE A 16 -0.092 12.244 -3.234 1.00 0.00 C ATOM 212 CD1 PHE A 16 -0.938 13.252 -2.801 1.00 0.00 C ATOM 213 CD2 PHE A 16 1.031 11.945 -2.478 1.00 0.00 C ATOM 214 CE1 PHE A 16 -0.671 13.947 -1.638 1.00 0.00 C ATOM 215 CE2 PHE A 16 1.302 12.638 -1.315 1.00 0.00 C ATOM 216 CZ PHE A 16 0.452 13.641 -0.893 1.00 0.00 C ATOM 0 H PHE A 16 -0.007 10.656 -7.054 1.00 0.00 H new ATOM 0 HA PHE A 16 -0.765 13.201 -5.742 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -1.424 11.161 -4.484 1.00 0.00 H new ATOM 0 HB3 PHE A 16 0.234 10.594 -4.531 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.816 13.497 -3.380 1.00 0.00 H new ATOM 0 HD2 PHE A 16 1.701 11.162 -2.802 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -1.340 14.729 -1.311 1.00 0.00 H new ATOM 0 HE2 PHE A 16 2.180 12.395 -0.735 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.664 14.184 0.016 1.00 0.00 H new ATOM 226 N GLU A 17 1.542 14.010 -6.154 1.00 0.00 N ATOM 227 CA GLU A 17 2.895 14.548 -6.255 1.00 0.00 C ATOM 228 C GLU A 17 3.389 15.035 -4.895 1.00 0.00 C ATOM 229 O GLU A 17 2.874 16.012 -4.350 1.00 0.00 O ATOM 230 CB GLU A 17 2.939 15.693 -7.268 1.00 0.00 C ATOM 231 CG GLU A 17 4.119 16.630 -7.074 1.00 0.00 C ATOM 232 CD GLU A 17 4.581 17.263 -8.373 1.00 0.00 C ATOM 233 OE1 GLU A 17 4.239 16.727 -9.448 1.00 0.00 O ATOM 234 OE2 GLU A 17 5.285 18.292 -8.313 1.00 0.00 O ATOM 0 H GLU A 17 0.803 14.687 -6.345 1.00 0.00 H new ATOM 0 HA GLU A 17 3.553 13.748 -6.596 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.978 15.276 -8.274 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.015 16.266 -7.197 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.843 17.415 -6.370 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.947 16.078 -6.628 1.00 0.00 H new ATOM 241 N ARG A 18 4.389 14.348 -4.354 1.00 0.00 N ATOM 242 CA ARG A 18 4.952 14.710 -3.059 1.00 0.00 C ATOM 243 C ARG A 18 5.755 16.002 -3.157 1.00 0.00 C ATOM 244 O ARG A 18 6.218 16.377 -4.235 1.00 0.00 O ATOM 245 CB ARG A 18 5.843 13.582 -2.532 1.00 0.00 C ATOM 246 CG ARG A 18 7.233 13.567 -3.145 1.00 0.00 C ATOM 247 CD ARG A 18 7.209 13.027 -4.567 1.00 0.00 C ATOM 248 NE ARG A 18 7.005 14.087 -5.551 1.00 0.00 N ATOM 249 CZ ARG A 18 7.271 13.949 -6.845 1.00 0.00 C ATOM 250 NH1 ARG A 18 7.749 12.803 -7.308 1.00 0.00 N ATOM 251 NH2 ARG A 18 7.060 14.959 -7.679 1.00 0.00 N ATOM 0 H ARG A 18 4.826 13.537 -4.792 1.00 0.00 H new ATOM 0 HA ARG A 18 4.127 14.867 -2.364 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.933 13.677 -1.450 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.358 12.626 -2.728 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.643 14.577 -3.145 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.895 12.954 -2.533 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.148 12.514 -4.776 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.414 12.287 -4.661 1.00 0.00 H new ATOM 0 HE ARG A 18 6.638 14.982 -5.227 1.00 0.00 H new ATOM 0 HH11 ARG A 18 7.913 12.024 -6.670 1.00 0.00 H new ATOM 0 HH12 ARG A 18 7.952 12.700 -8.302 1.00 0.00 H new ATOM 0 HH21 ARG A 18 6.693 15.843 -7.327 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.265 14.851 -8.672 1.00 0.00 H new ATOM 265 N HIS A 19 5.917 16.681 -2.025 1.00 0.00 N ATOM 266 CA HIS A 19 6.666 17.931 -1.983 1.00 0.00 C ATOM 267 C HIS A 19 7.961 17.764 -1.195 1.00 0.00 C ATOM 268 O HIS A 19 9.042 18.106 -1.678 1.00 0.00 O ATOM 269 CB HIS A 19 5.815 19.038 -1.359 1.00 0.00 C ATOM 270 CG HIS A 19 6.441 20.396 -1.446 1.00 0.00 C ATOM 271 ND1 HIS A 19 6.467 21.282 -0.391 1.00 0.00 N ATOM 272 CD2 HIS A 19 7.068 21.018 -2.473 1.00 0.00 C ATOM 273 CE1 HIS A 19 7.082 22.390 -0.763 1.00 0.00 C ATOM 274 NE2 HIS A 19 7.458 22.256 -2.022 1.00 0.00 N ATOM 0 H HIS A 19 5.539 16.386 -1.125 1.00 0.00 H new ATOM 0 HA HIS A 19 6.919 18.209 -3.006 1.00 0.00 H new ATOM 0 HB2 HIS A 19 4.845 19.062 -1.855 1.00 0.00 H new ATOM 0 HB3 HIS A 19 5.632 18.798 -0.312 1.00 0.00 H new ATOM 0 HD2 HIS A 19 7.231 20.616 -3.462 1.00 0.00 H new ATOM 0 HE1 HIS A 19 7.249 23.258 -0.143 1.00 0.00 H new ATOM 0 HE2 HIS A 19 7.957 22.957 -2.570 1.00 0.00 H new ATOM 283 N ASP A 20 7.846 17.237 0.018 1.00 0.00 N ATOM 284 CA ASP A 20 9.008 17.024 0.873 1.00 0.00 C ATOM 285 C ASP A 20 9.473 15.572 0.806 1.00 0.00 C ATOM 286 O ASP A 20 8.660 14.655 0.686 1.00 0.00 O ATOM 287 CB ASP A 20 8.681 17.403 2.318 1.00 0.00 C ATOM 288 CG ASP A 20 8.921 18.873 2.601 1.00 0.00 C ATOM 289 OD1 ASP A 20 10.052 19.224 2.999 1.00 0.00 O ATOM 290 OD2 ASP A 20 7.978 19.671 2.423 1.00 0.00 O ATOM 0 H ASP A 20 6.959 16.949 0.432 1.00 0.00 H new ATOM 0 HA ASP A 20 9.815 17.662 0.513 1.00 0.00 H new ATOM 0 HB2 ASP A 20 7.639 17.162 2.527 1.00 0.00 H new ATOM 0 HB3 ASP A 20 9.289 16.802 2.994 1.00 0.00 H new ATOM 295 N ASP A 21 10.784 15.373 0.884 1.00 0.00 N ATOM 296 CA ASP A 21 11.358 14.033 0.833 1.00 0.00 C ATOM 297 C ASP A 21 10.545 13.062 1.683 1.00 0.00 C ATOM 298 O ASP A 21 10.350 11.904 1.307 1.00 0.00 O ATOM 299 CB ASP A 21 12.809 14.057 1.312 1.00 0.00 C ATOM 300 CG ASP A 21 12.921 14.257 2.810 1.00 0.00 C ATOM 301 OD1 ASP A 21 12.477 15.314 3.303 1.00 0.00 O ATOM 302 OD2 ASP A 21 13.455 13.355 3.491 1.00 0.00 O ATOM 0 H ASP A 21 11.469 16.122 0.983 1.00 0.00 H new ATOM 0 HA ASP A 21 11.332 13.693 -0.202 1.00 0.00 H new ATOM 0 HB2 ASP A 21 13.295 13.121 1.036 1.00 0.00 H new ATOM 0 HB3 ASP A 21 13.344 14.857 0.801 1.00 0.00 H new ATOM 307 N ASP A 22 10.072 13.538 2.829 1.00 0.00 N ATOM 308 CA ASP A 22 9.280 12.712 3.733 1.00 0.00 C ATOM 309 C ASP A 22 8.026 12.193 3.036 1.00 0.00 C ATOM 310 O ASP A 22 7.654 11.030 3.192 1.00 0.00 O ATOM 311 CB ASP A 22 8.894 13.508 4.980 1.00 0.00 C ATOM 312 CG ASP A 22 8.643 14.972 4.676 1.00 0.00 C ATOM 313 OD1 ASP A 22 7.555 15.292 4.152 1.00 0.00 O ATOM 314 OD2 ASP A 22 9.533 15.800 4.964 1.00 0.00 O ATOM 0 H ASP A 22 10.223 14.493 3.155 1.00 0.00 H new ATOM 0 HA ASP A 22 9.888 11.858 4.032 1.00 0.00 H new ATOM 0 HB2 ASP A 22 7.998 13.073 5.423 1.00 0.00 H new ATOM 0 HB3 ASP A 22 9.689 13.425 5.721 1.00 0.00 H new ATOM 319 N GLU A 23 7.378 13.064 2.268 1.00 0.00 N ATOM 320 CA GLU A 23 6.165 12.693 1.549 1.00 0.00 C ATOM 321 C GLU A 23 6.484 11.751 0.391 1.00 0.00 C ATOM 322 O GLU A 23 7.471 11.938 -0.321 1.00 0.00 O ATOM 323 CB GLU A 23 5.456 13.942 1.024 1.00 0.00 C ATOM 324 CG GLU A 23 4.920 14.846 2.122 1.00 0.00 C ATOM 325 CD GLU A 23 3.773 15.718 1.653 1.00 0.00 C ATOM 326 OE1 GLU A 23 3.995 16.565 0.764 1.00 0.00 O ATOM 327 OE2 GLU A 23 2.651 15.553 2.177 1.00 0.00 O ATOM 0 H GLU A 23 7.673 14.030 2.128 1.00 0.00 H new ATOM 0 HA GLU A 23 5.505 12.174 2.245 1.00 0.00 H new ATOM 0 HB2 GLU A 23 6.150 14.510 0.404 1.00 0.00 H new ATOM 0 HB3 GLU A 23 4.630 13.637 0.381 1.00 0.00 H new ATOM 0 HG2 GLU A 23 4.587 14.234 2.960 1.00 0.00 H new ATOM 0 HG3 GLU A 23 5.726 15.480 2.491 1.00 0.00 H new ATOM 334 N LEU A 24 5.643 10.739 0.211 1.00 0.00 N ATOM 335 CA LEU A 24 5.835 9.766 -0.860 1.00 0.00 C ATOM 336 C LEU A 24 4.786 9.945 -1.952 1.00 0.00 C ATOM 337 O LEU A 24 3.592 9.765 -1.715 1.00 0.00 O ATOM 338 CB LEU A 24 5.770 8.345 -0.302 1.00 0.00 C ATOM 339 CG LEU A 24 6.065 7.219 -1.294 1.00 0.00 C ATOM 340 CD1 LEU A 24 7.530 7.236 -1.700 1.00 0.00 C ATOM 341 CD2 LEU A 24 5.691 5.870 -0.697 1.00 0.00 C ATOM 0 H LEU A 24 4.822 10.570 0.792 1.00 0.00 H new ATOM 0 HA LEU A 24 6.820 9.933 -1.297 1.00 0.00 H new ATOM 0 HB2 LEU A 24 6.477 8.268 0.524 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.775 8.185 0.113 1.00 0.00 H new ATOM 0 HG LEU A 24 5.460 7.379 -2.186 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.721 6.428 -2.406 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.767 8.191 -2.169 1.00 0.00 H new ATOM 0 HD13 LEU A 24 8.154 7.101 -0.817 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.908 5.081 -1.417 1.00 0.00 H new ATOM 0 HD22 LEU A 24 6.269 5.701 0.211 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.628 5.860 -0.457 1.00 0.00 H new ATOM 353 N GLY A 25 5.239 10.299 -3.150 1.00 0.00 N ATOM 354 CA GLY A 25 4.326 10.493 -4.262 1.00 0.00 C ATOM 355 C GLY A 25 4.124 9.229 -5.073 1.00 0.00 C ATOM 356 O GLY A 25 4.926 8.299 -4.997 1.00 0.00 O ATOM 0 H GLY A 25 6.222 10.455 -3.371 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.363 10.835 -3.882 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.711 11.280 -4.911 1.00 0.00 H new ATOM 360 N PHE A 26 3.048 9.195 -5.852 1.00 0.00 N ATOM 361 CA PHE A 26 2.740 8.035 -6.679 1.00 0.00 C ATOM 362 C PHE A 26 1.779 8.407 -7.806 1.00 0.00 C ATOM 363 O PHE A 26 1.056 9.399 -7.714 1.00 0.00 O ATOM 364 CB PHE A 26 2.134 6.919 -5.826 1.00 0.00 C ATOM 365 CG PHE A 26 1.251 7.423 -4.721 1.00 0.00 C ATOM 366 CD1 PHE A 26 -0.081 7.716 -4.959 1.00 0.00 C ATOM 367 CD2 PHE A 26 1.755 7.603 -3.442 1.00 0.00 C ATOM 368 CE1 PHE A 26 -0.896 8.179 -3.942 1.00 0.00 C ATOM 369 CE2 PHE A 26 0.945 8.066 -2.422 1.00 0.00 C ATOM 370 CZ PHE A 26 -0.382 8.356 -2.673 1.00 0.00 C ATOM 0 H PHE A 26 2.375 9.958 -5.928 1.00 0.00 H new ATOM 0 HA PHE A 26 3.671 7.681 -7.122 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.556 6.255 -6.468 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.939 6.324 -5.395 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -0.488 7.581 -5.950 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.792 7.379 -3.240 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -1.934 8.402 -4.140 1.00 0.00 H new ATOM 0 HE2 PHE A 26 1.349 8.201 -1.430 1.00 0.00 H new ATOM 0 HZ PHE A 26 -1.016 8.720 -1.878 1.00 0.00 H new ATOM 380 N ARG A 27 1.780 7.606 -8.866 1.00 0.00 N ATOM 381 CA ARG A 27 0.910 7.853 -10.010 1.00 0.00 C ATOM 382 C ARG A 27 -0.420 7.125 -9.848 1.00 0.00 C ATOM 383 O ARG A 27 -0.597 6.327 -8.927 1.00 0.00 O ATOM 384 CB ARG A 27 1.594 7.407 -11.303 1.00 0.00 C ATOM 385 CG ARG A 27 2.547 8.442 -11.877 1.00 0.00 C ATOM 386 CD ARG A 27 3.660 8.780 -10.897 1.00 0.00 C ATOM 387 NE ARG A 27 4.721 9.563 -11.522 1.00 0.00 N ATOM 388 CZ ARG A 27 4.647 10.875 -11.721 1.00 0.00 C ATOM 389 NH1 ARG A 27 3.566 11.545 -11.346 1.00 0.00 N ATOM 390 NH2 ARG A 27 5.653 11.518 -12.297 1.00 0.00 N ATOM 0 H ARG A 27 2.373 6.781 -8.957 1.00 0.00 H new ATOM 0 HA ARG A 27 0.714 8.924 -10.062 1.00 0.00 H new ATOM 0 HB2 ARG A 27 2.144 6.485 -11.114 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.831 7.176 -12.047 1.00 0.00 H new ATOM 0 HG2 ARG A 27 2.979 8.065 -12.804 1.00 0.00 H new ATOM 0 HG3 ARG A 27 1.994 9.347 -12.128 1.00 0.00 H new ATOM 0 HD2 ARG A 27 3.246 9.337 -10.056 1.00 0.00 H new ATOM 0 HD3 ARG A 27 4.080 7.859 -10.493 1.00 0.00 H new ATOM 0 HE ARG A 27 5.566 9.077 -11.823 1.00 0.00 H new ATOM 0 HH11 ARG A 27 2.789 11.054 -10.904 1.00 0.00 H new ATOM 0 HH12 ARG A 27 3.511 12.552 -11.500 1.00 0.00 H new ATOM 0 HH21 ARG A 27 6.486 11.006 -12.588 1.00 0.00 H new ATOM 0 HH22 ARG A 27 5.594 12.525 -12.449 1.00 0.00 H new ATOM 404 N LYS A 28 -1.357 7.406 -10.748 1.00 0.00 N ATOM 405 CA LYS A 28 -2.672 6.778 -10.707 1.00 0.00 C ATOM 406 C LYS A 28 -2.570 5.284 -10.994 1.00 0.00 C ATOM 407 O LYS A 28 -1.815 4.859 -11.867 1.00 0.00 O ATOM 408 CB LYS A 28 -3.607 7.441 -11.722 1.00 0.00 C ATOM 409 CG LYS A 28 -5.064 7.044 -11.555 1.00 0.00 C ATOM 410 CD LYS A 28 -5.977 7.900 -12.415 1.00 0.00 C ATOM 411 CE LYS A 28 -7.370 7.295 -12.523 1.00 0.00 C ATOM 412 NZ LYS A 28 -7.403 6.146 -13.469 1.00 0.00 N ATOM 0 H LYS A 28 -1.229 8.066 -11.515 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.080 6.910 -9.705 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -3.521 8.524 -11.630 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -3.281 7.180 -12.729 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -5.189 5.995 -11.823 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.351 7.142 -10.508 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -6.046 8.901 -11.990 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.547 8.006 -13.411 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.700 6.964 -11.538 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -8.073 8.059 -12.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.363 6.042 -13.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -6.733 6.317 -14.246 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -7.136 5.275 -12.967 1.00 0.00 H new ATOM 426 N ASN A 29 -3.339 4.490 -10.254 1.00 0.00 N ATOM 427 CA ASN A 29 -3.335 3.043 -10.429 1.00 0.00 C ATOM 428 C ASN A 29 -1.952 2.463 -10.145 1.00 0.00 C ATOM 429 O ASN A 29 -1.551 1.466 -10.745 1.00 0.00 O ATOM 430 CB ASN A 29 -3.770 2.680 -11.850 1.00 0.00 C ATOM 431 CG ASN A 29 -5.252 2.907 -12.076 1.00 0.00 C ATOM 432 OD1 ASN A 29 -6.061 2.770 -11.158 1.00 0.00 O ATOM 433 ND2 ASN A 29 -5.616 3.256 -13.306 1.00 0.00 N ATOM 0 H ASN A 29 -3.972 4.825 -9.528 1.00 0.00 H new ATOM 0 HA ASN A 29 -4.042 2.614 -9.718 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.201 3.275 -12.564 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.531 1.634 -12.044 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.600 3.422 -13.519 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.912 3.358 -14.037 1.00 0.00 H new ATOM 440 N ASP A 30 -1.230 3.095 -9.227 1.00 0.00 N ATOM 441 CA ASP A 30 0.107 2.642 -8.861 1.00 0.00 C ATOM 442 C ASP A 30 0.083 1.896 -7.530 1.00 0.00 C ATOM 443 O ASP A 30 -0.525 2.352 -6.562 1.00 0.00 O ATOM 444 CB ASP A 30 1.066 3.830 -8.775 1.00 0.00 C ATOM 445 CG ASP A 30 1.432 4.380 -10.141 1.00 0.00 C ATOM 446 OD1 ASP A 30 0.519 4.842 -10.858 1.00 0.00 O ATOM 447 OD2 ASP A 30 2.629 4.346 -10.492 1.00 0.00 O ATOM 0 H ASP A 30 -1.548 3.923 -8.722 1.00 0.00 H new ATOM 0 HA ASP A 30 0.456 1.958 -9.635 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.609 4.620 -8.179 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.974 3.524 -8.255 1.00 0.00 H new ATOM 452 N ILE A 31 0.748 0.745 -7.491 1.00 0.00 N ATOM 453 CA ILE A 31 0.802 -0.064 -6.281 1.00 0.00 C ATOM 454 C ILE A 31 1.998 0.320 -5.416 1.00 0.00 C ATOM 455 O ILE A 31 3.122 0.425 -5.907 1.00 0.00 O ATOM 456 CB ILE A 31 0.882 -1.566 -6.611 1.00 0.00 C ATOM 457 CG1 ILE A 31 -0.315 -1.988 -7.464 1.00 0.00 C ATOM 458 CG2 ILE A 31 0.942 -2.388 -5.331 1.00 0.00 C ATOM 459 CD1 ILE A 31 -1.651 -1.668 -6.832 1.00 0.00 C ATOM 0 H ILE A 31 1.256 0.353 -8.284 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.119 0.130 -5.730 1.00 0.00 H new ATOM 0 HB ILE A 31 1.793 -1.749 -7.181 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.253 -1.493 -8.433 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.258 -3.060 -7.650 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.998 -3.447 -5.581 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.824 -2.103 -4.757 1.00 0.00 H new ATOM 0 HG23 ILE A 31 0.047 -2.202 -4.737 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.454 -1.995 -7.493 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -1.734 -2.185 -5.876 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.729 -0.593 -6.671 1.00 0.00 H new ATOM 471 N ILE A 32 1.747 0.525 -4.128 1.00 0.00 N ATOM 472 CA ILE A 32 2.804 0.894 -3.194 1.00 0.00 C ATOM 473 C ILE A 32 2.815 -0.030 -1.981 1.00 0.00 C ATOM 474 O ILE A 32 1.781 -0.258 -1.351 1.00 0.00 O ATOM 475 CB ILE A 32 2.649 2.350 -2.715 1.00 0.00 C ATOM 476 CG1 ILE A 32 2.669 3.308 -3.907 1.00 0.00 C ATOM 477 CG2 ILE A 32 3.751 2.702 -1.726 1.00 0.00 C ATOM 478 CD1 ILE A 32 1.910 4.593 -3.663 1.00 0.00 C ATOM 0 H ILE A 32 0.822 0.442 -3.707 1.00 0.00 H new ATOM 0 HA ILE A 32 3.747 0.795 -3.731 1.00 0.00 H new ATOM 0 HB ILE A 32 1.688 2.450 -2.210 1.00 0.00 H new ATOM 0 HG12 ILE A 32 3.704 3.548 -4.153 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.244 2.804 -4.775 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.628 3.734 -1.397 1.00 0.00 H new ATOM 0 HG22 ILE A 32 3.693 2.037 -0.865 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.722 2.588 -2.208 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.967 5.223 -4.550 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.866 4.364 -3.447 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.349 5.119 -2.815 1.00 0.00 H new ATOM 490 N THR A 33 3.991 -0.559 -1.657 1.00 0.00 N ATOM 491 CA THR A 33 4.137 -1.459 -0.520 1.00 0.00 C ATOM 492 C THR A 33 4.064 -0.695 0.797 1.00 0.00 C ATOM 493 O THR A 33 4.690 0.354 0.953 1.00 0.00 O ATOM 494 CB THR A 33 5.468 -2.229 -0.580 1.00 0.00 C ATOM 495 OG1 THR A 33 5.486 -3.087 -1.728 1.00 0.00 O ATOM 496 CG2 THR A 33 5.672 -3.058 0.680 1.00 0.00 C ATOM 0 H THR A 33 4.856 -0.379 -2.166 1.00 0.00 H new ATOM 0 HA THR A 33 3.313 -2.170 -0.572 1.00 0.00 H new ATOM 0 HB THR A 33 6.278 -1.504 -0.654 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.337 -3.572 -1.760 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.619 -3.593 0.614 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.686 -2.401 1.550 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.857 -3.775 0.780 1.00 0.00 H new ATOM 504 N ILE A 34 3.298 -1.228 1.744 1.00 0.00 N ATOM 505 CA ILE A 34 3.147 -0.596 3.049 1.00 0.00 C ATOM 506 C ILE A 34 4.137 -1.170 4.056 1.00 0.00 C ATOM 507 O ILE A 34 4.060 -2.345 4.417 1.00 0.00 O ATOM 508 CB ILE A 34 1.717 -0.771 3.595 1.00 0.00 C ATOM 509 CG1 ILE A 34 0.703 -0.139 2.641 1.00 0.00 C ATOM 510 CG2 ILE A 34 1.602 -0.155 4.981 1.00 0.00 C ATOM 511 CD1 ILE A 34 -0.729 -0.260 3.114 1.00 0.00 C ATOM 0 H ILE A 34 2.773 -2.095 1.632 1.00 0.00 H new ATOM 0 HA ILE A 34 3.348 0.466 2.911 1.00 0.00 H new ATOM 0 HB ILE A 34 1.500 -1.837 3.672 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.946 0.916 2.512 1.00 0.00 H new ATOM 0 HG13 ILE A 34 0.795 -0.610 1.662 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.586 -0.286 5.354 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.303 -0.645 5.656 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.834 0.909 4.927 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.393 0.210 2.388 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.991 -1.313 3.216 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.837 0.236 4.079 1.00 0.00 H new ATOM 523 N ILE A 35 5.065 -0.334 4.507 1.00 0.00 N ATOM 524 CA ILE A 35 6.069 -0.757 5.475 1.00 0.00 C ATOM 525 C ILE A 35 5.548 -0.625 6.901 1.00 0.00 C ATOM 526 O ILE A 35 5.456 -1.611 7.633 1.00 0.00 O ATOM 527 CB ILE A 35 7.366 0.062 5.337 1.00 0.00 C ATOM 528 CG1 ILE A 35 7.826 0.087 3.878 1.00 0.00 C ATOM 529 CG2 ILE A 35 8.453 -0.511 6.231 1.00 0.00 C ATOM 530 CD1 ILE A 35 8.311 -1.255 3.375 1.00 0.00 C ATOM 0 H ILE A 35 5.143 0.641 4.218 1.00 0.00 H new ATOM 0 HA ILE A 35 6.286 -1.804 5.265 1.00 0.00 H new ATOM 0 HB ILE A 35 7.167 1.086 5.653 1.00 0.00 H new ATOM 0 HG12 ILE A 35 7.001 0.425 3.251 1.00 0.00 H new ATOM 0 HG13 ILE A 35 8.628 0.818 3.771 1.00 0.00 H new ATOM 0 HG21 ILE A 35 9.363 0.079 6.122 1.00 0.00 H new ATOM 0 HG22 ILE A 35 8.123 -0.481 7.270 1.00 0.00 H new ATOM 0 HG23 ILE A 35 8.654 -1.543 5.944 1.00 0.00 H new ATOM 0 HD11 ILE A 35 8.621 -1.163 2.334 1.00 0.00 H new ATOM 0 HD12 ILE A 35 9.157 -1.585 3.978 1.00 0.00 H new ATOM 0 HD13 ILE A 35 7.505 -1.985 3.450 1.00 0.00 H new ATOM 542 N SER A 36 5.206 0.599 7.290 1.00 0.00 N ATOM 543 CA SER A 36 4.693 0.861 8.631 1.00 0.00 C ATOM 544 C SER A 36 3.541 1.859 8.587 1.00 0.00 C ATOM 545 O SER A 36 3.525 2.767 7.757 1.00 0.00 O ATOM 546 CB SER A 36 5.810 1.393 9.530 1.00 0.00 C ATOM 547 OG SER A 36 5.592 1.032 10.883 1.00 0.00 O ATOM 0 H SER A 36 5.275 1.425 6.696 1.00 0.00 H new ATOM 0 HA SER A 36 4.321 -0.078 9.041 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.769 0.998 9.195 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.864 2.478 9.444 1.00 0.00 H new ATOM 0 HG SER A 36 6.321 1.383 11.437 1.00 0.00 H new ATOM 553 N GLN A 37 2.579 1.682 9.485 1.00 0.00 N ATOM 554 CA GLN A 37 1.421 2.566 9.550 1.00 0.00 C ATOM 555 C GLN A 37 1.598 3.616 10.643 1.00 0.00 C ATOM 556 O GLN A 37 1.041 3.492 11.734 1.00 0.00 O ATOM 557 CB GLN A 37 0.148 1.759 9.805 1.00 0.00 C ATOM 558 CG GLN A 37 -0.332 0.980 8.590 1.00 0.00 C ATOM 559 CD GLN A 37 -1.400 -0.040 8.934 1.00 0.00 C ATOM 560 OE1 GLN A 37 -1.476 -0.518 10.065 1.00 0.00 O ATOM 561 NE2 GLN A 37 -2.232 -0.378 7.956 1.00 0.00 N ATOM 0 H GLN A 37 2.578 0.934 10.179 1.00 0.00 H new ATOM 0 HA GLN A 37 1.333 3.076 8.591 1.00 0.00 H new ATOM 0 HB2 GLN A 37 0.327 1.063 10.625 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.643 2.436 10.128 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.725 1.676 7.849 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.516 0.472 8.131 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -2.132 0.044 7.033 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -2.971 -1.060 8.128 1.00 0.00 H new ATOM 570 N LYS A 38 2.377 4.649 10.342 1.00 0.00 N ATOM 571 CA LYS A 38 2.627 5.722 11.297 1.00 0.00 C ATOM 572 C LYS A 38 1.334 6.154 11.982 1.00 0.00 C ATOM 573 O LYS A 38 1.165 5.963 13.186 1.00 0.00 O ATOM 574 CB LYS A 38 3.269 6.920 10.594 1.00 0.00 C ATOM 575 CG LYS A 38 4.083 7.808 11.521 1.00 0.00 C ATOM 576 CD LYS A 38 4.289 9.192 10.929 1.00 0.00 C ATOM 577 CE LYS A 38 4.645 10.208 12.003 1.00 0.00 C ATOM 578 NZ LYS A 38 4.762 11.584 11.447 1.00 0.00 N ATOM 0 H LYS A 38 2.846 4.766 9.444 1.00 0.00 H new ATOM 0 HA LYS A 38 3.312 5.345 12.057 1.00 0.00 H new ATOM 0 HB2 LYS A 38 3.914 6.558 9.794 1.00 0.00 H new ATOM 0 HB3 LYS A 38 2.487 7.518 10.127 1.00 0.00 H new ATOM 0 HG2 LYS A 38 3.576 7.894 12.482 1.00 0.00 H new ATOM 0 HG3 LYS A 38 5.051 7.345 11.712 1.00 0.00 H new ATOM 0 HD2 LYS A 38 5.083 9.156 10.183 1.00 0.00 H new ATOM 0 HD3 LYS A 38 3.382 9.508 10.414 1.00 0.00 H new ATOM 0 HE2 LYS A 38 3.883 10.195 12.782 1.00 0.00 H new ATOM 0 HE3 LYS A 38 5.587 9.925 12.473 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 5.006 12.247 12.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 5.506 11.603 10.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 3.856 11.864 11.021 1.00 0.00 H new ATOM 592 N ASP A 39 0.425 6.735 11.207 1.00 0.00 N ATOM 593 CA ASP A 39 -0.854 7.190 11.737 1.00 0.00 C ATOM 594 C ASP A 39 -2.010 6.422 11.106 1.00 0.00 C ATOM 595 O ASP A 39 -1.804 5.582 10.232 1.00 0.00 O ATOM 596 CB ASP A 39 -1.027 8.690 11.490 1.00 0.00 C ATOM 597 CG ASP A 39 -2.115 9.297 12.356 1.00 0.00 C ATOM 598 OD1 ASP A 39 -2.220 8.908 13.536 1.00 0.00 O ATOM 599 OD2 ASP A 39 -2.863 10.162 11.849 1.00 0.00 O ATOM 0 H ASP A 39 0.551 6.902 10.209 1.00 0.00 H new ATOM 0 HA ASP A 39 -0.861 7.002 12.811 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -0.083 9.199 11.687 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -1.267 8.857 10.440 1.00 0.00 H new ATOM 604 N GLU A 40 -3.225 6.715 11.558 1.00 0.00 N ATOM 605 CA GLU A 40 -4.414 6.049 11.039 1.00 0.00 C ATOM 606 C GLU A 40 -4.685 6.467 9.596 1.00 0.00 C ATOM 607 O GLU A 40 -5.019 5.636 8.749 1.00 0.00 O ATOM 608 CB GLU A 40 -5.629 6.370 11.911 1.00 0.00 C ATOM 609 CG GLU A 40 -5.735 5.501 13.152 1.00 0.00 C ATOM 610 CD GLU A 40 -6.629 6.107 14.215 1.00 0.00 C ATOM 611 OE1 GLU A 40 -7.847 5.834 14.191 1.00 0.00 O ATOM 612 OE2 GLU A 40 -6.112 6.855 15.071 1.00 0.00 O ATOM 0 H GLU A 40 -3.412 7.409 12.282 1.00 0.00 H new ATOM 0 HA GLU A 40 -4.235 4.974 11.061 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -5.582 7.416 12.213 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -6.534 6.251 11.316 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -6.122 4.521 12.873 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -4.739 5.344 13.567 1.00 0.00 H new ATOM 619 N HIS A 41 -4.538 7.759 9.323 1.00 0.00 N ATOM 620 CA HIS A 41 -4.768 8.288 7.983 1.00 0.00 C ATOM 621 C HIS A 41 -3.468 8.322 7.184 1.00 0.00 C ATOM 622 O HIS A 41 -3.461 8.059 5.980 1.00 0.00 O ATOM 623 CB HIS A 41 -5.369 9.692 8.061 1.00 0.00 C ATOM 624 CG HIS A 41 -6.842 9.697 8.333 1.00 0.00 C ATOM 625 ND1 HIS A 41 -7.711 10.594 7.746 1.00 0.00 N ATOM 626 CD2 HIS A 41 -7.599 8.908 9.130 1.00 0.00 C ATOM 627 CE1 HIS A 41 -8.939 10.357 8.174 1.00 0.00 C ATOM 628 NE2 HIS A 41 -8.898 9.338 9.015 1.00 0.00 N ATOM 0 H HIS A 41 -4.261 8.459 10.011 1.00 0.00 H new ATOM 0 HA HIS A 41 -5.471 7.629 7.474 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -4.861 10.253 8.845 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -5.179 10.213 7.122 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -7.247 8.091 9.743 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -9.825 10.903 7.886 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -9.701 8.936 9.500 1.00 0.00 H new ATOM 637 N CYS A 42 -2.372 8.650 7.859 1.00 0.00 N ATOM 638 CA CYS A 42 -1.067 8.721 7.211 1.00 0.00 C ATOM 639 C CYS A 42 -0.310 7.405 7.366 1.00 0.00 C ATOM 640 O CYS A 42 -0.050 6.956 8.484 1.00 0.00 O ATOM 641 CB CYS A 42 -0.245 9.869 7.799 1.00 0.00 C ATOM 642 SG CYS A 42 -0.945 11.509 7.497 1.00 0.00 S ATOM 0 H CYS A 42 -2.361 8.871 8.855 1.00 0.00 H new ATOM 0 HA CYS A 42 -1.226 8.904 6.148 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -0.149 9.719 8.874 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.761 9.833 7.381 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.058 12.259 6.913 1.00 0.00 H new ATOM 648 N TRP A 43 0.038 6.794 6.242 1.00 0.00 N ATOM 649 CA TRP A 43 0.764 5.528 6.254 1.00 0.00 C ATOM 650 C TRP A 43 2.120 5.672 5.572 1.00 0.00 C ATOM 651 O TRP A 43 2.344 6.608 4.805 1.00 0.00 O ATOM 652 CB TRP A 43 -0.057 4.440 5.559 1.00 0.00 C ATOM 653 CG TRP A 43 -1.323 4.097 6.284 1.00 0.00 C ATOM 654 CD1 TRP A 43 -1.614 4.356 7.593 1.00 0.00 C ATOM 655 CD2 TRP A 43 -2.468 3.430 5.743 1.00 0.00 C ATOM 656 NE1 TRP A 43 -2.871 3.891 7.897 1.00 0.00 N ATOM 657 CE2 TRP A 43 -3.414 3.319 6.778 1.00 0.00 C ATOM 658 CE3 TRP A 43 -2.785 2.917 4.482 1.00 0.00 C ATOM 659 CZ2 TRP A 43 -4.656 2.716 6.590 1.00 0.00 C ATOM 660 CZ3 TRP A 43 -4.017 2.318 4.296 1.00 0.00 C ATOM 661 CH2 TRP A 43 -4.941 2.222 5.346 1.00 0.00 C ATOM 0 H TRP A 43 -0.170 7.153 5.310 1.00 0.00 H new ATOM 0 HA TRP A 43 0.929 5.242 7.293 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -0.303 4.769 4.549 1.00 0.00 H new ATOM 0 HB3 TRP A 43 0.552 3.541 5.462 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.953 4.853 8.287 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -3.325 3.961 8.808 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -2.080 2.987 3.667 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -5.369 2.641 7.398 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -4.272 1.917 3.326 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -5.896 1.749 5.170 1.00 0.00 H new ATOM 672 N VAL A 44 3.022 4.738 5.855 1.00 0.00 N ATOM 673 CA VAL A 44 4.356 4.761 5.269 1.00 0.00 C ATOM 674 C VAL A 44 4.575 3.561 4.353 1.00 0.00 C ATOM 675 O VAL A 44 4.608 2.418 4.807 1.00 0.00 O ATOM 676 CB VAL A 44 5.448 4.768 6.356 1.00 0.00 C ATOM 677 CG1 VAL A 44 6.832 4.724 5.724 1.00 0.00 C ATOM 678 CG2 VAL A 44 5.300 5.988 7.250 1.00 0.00 C ATOM 0 H VAL A 44 2.853 3.956 6.487 1.00 0.00 H new ATOM 0 HA VAL A 44 4.429 5.679 4.686 1.00 0.00 H new ATOM 0 HB VAL A 44 5.329 3.877 6.973 1.00 0.00 H new ATOM 0 HG11 VAL A 44 7.590 4.730 6.507 1.00 0.00 H new ATOM 0 HG12 VAL A 44 6.932 3.816 5.129 1.00 0.00 H new ATOM 0 HG13 VAL A 44 6.967 5.595 5.082 1.00 0.00 H new ATOM 0 HG21 VAL A 44 6.079 5.977 8.012 1.00 0.00 H new ATOM 0 HG22 VAL A 44 5.393 6.893 6.649 1.00 0.00 H new ATOM 0 HG23 VAL A 44 4.322 5.970 7.731 1.00 0.00 H new ATOM 688 N GLY A 45 4.723 3.830 3.060 1.00 0.00 N ATOM 689 CA GLY A 45 4.936 2.763 2.099 1.00 0.00 C ATOM 690 C GLY A 45 6.310 2.823 1.461 1.00 0.00 C ATOM 691 O GLY A 45 7.203 3.507 1.960 1.00 0.00 O ATOM 0 H GLY A 45 4.699 4.768 2.660 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.811 1.801 2.596 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.175 2.821 1.321 1.00 0.00 H new ATOM 695 N GLU A 46 6.480 2.102 0.358 1.00 0.00 N ATOM 696 CA GLU A 46 7.756 2.075 -0.347 1.00 0.00 C ATOM 697 C GLU A 46 7.543 2.000 -1.856 1.00 0.00 C ATOM 698 O GLU A 46 6.883 1.088 -2.356 1.00 0.00 O ATOM 699 CB GLU A 46 8.597 0.886 0.119 1.00 0.00 C ATOM 700 CG GLU A 46 10.079 1.028 -0.189 1.00 0.00 C ATOM 701 CD GLU A 46 10.912 -0.077 0.431 1.00 0.00 C ATOM 702 OE1 GLU A 46 10.573 -1.260 0.229 1.00 0.00 O ATOM 703 OE2 GLU A 46 11.905 0.245 1.116 1.00 0.00 O ATOM 0 H GLU A 46 5.751 1.529 -0.067 1.00 0.00 H new ATOM 0 HA GLU A 46 8.287 2.999 -0.118 1.00 0.00 H new ATOM 0 HB2 GLU A 46 8.469 0.761 1.194 1.00 0.00 H new ATOM 0 HB3 GLU A 46 8.222 -0.021 -0.355 1.00 0.00 H new ATOM 0 HG2 GLU A 46 10.224 1.024 -1.269 1.00 0.00 H new ATOM 0 HG3 GLU A 46 10.432 1.992 0.177 1.00 0.00 H new ATOM 710 N LEU A 47 8.106 2.963 -2.576 1.00 0.00 N ATOM 711 CA LEU A 47 7.978 3.009 -4.029 1.00 0.00 C ATOM 712 C LEU A 47 9.156 3.746 -4.657 1.00 0.00 C ATOM 713 O LEU A 47 9.732 4.647 -4.050 1.00 0.00 O ATOM 714 CB LEU A 47 6.667 3.687 -4.425 1.00 0.00 C ATOM 715 CG LEU A 47 6.237 3.520 -5.883 1.00 0.00 C ATOM 716 CD1 LEU A 47 5.378 2.276 -6.047 1.00 0.00 C ATOM 717 CD2 LEU A 47 5.487 4.755 -6.363 1.00 0.00 C ATOM 0 H LEU A 47 8.656 3.724 -2.178 1.00 0.00 H new ATOM 0 HA LEU A 47 7.975 1.984 -4.401 1.00 0.00 H new ATOM 0 HB2 LEU A 47 5.873 3.299 -3.787 1.00 0.00 H new ATOM 0 HB3 LEU A 47 6.754 4.753 -4.213 1.00 0.00 H new ATOM 0 HG LEU A 47 7.132 3.402 -6.494 1.00 0.00 H new ATOM 0 HD11 LEU A 47 5.081 2.174 -7.091 1.00 0.00 H new ATOM 0 HD12 LEU A 47 5.948 1.398 -5.744 1.00 0.00 H new ATOM 0 HD13 LEU A 47 4.488 2.364 -5.424 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.189 4.618 -7.402 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.600 4.904 -5.747 1.00 0.00 H new ATOM 0 HD23 LEU A 47 6.135 5.628 -6.283 1.00 0.00 H new ATOM 729 N ASN A 48 9.506 3.359 -5.880 1.00 0.00 N ATOM 730 CA ASN A 48 10.615 3.986 -6.591 1.00 0.00 C ATOM 731 C ASN A 48 11.883 3.974 -5.743 1.00 0.00 C ATOM 732 O ASN A 48 12.742 4.844 -5.880 1.00 0.00 O ATOM 733 CB ASN A 48 10.256 5.424 -6.972 1.00 0.00 C ATOM 734 CG ASN A 48 9.545 5.507 -8.309 1.00 0.00 C ATOM 735 OD1 ASN A 48 10.172 5.724 -9.345 1.00 0.00 O ATOM 736 ND2 ASN A 48 8.228 5.336 -8.290 1.00 0.00 N ATOM 0 H ASN A 48 9.038 2.615 -6.399 1.00 0.00 H new ATOM 0 HA ASN A 48 10.802 3.412 -7.499 1.00 0.00 H new ATOM 0 HB2 ASN A 48 9.620 5.854 -6.198 1.00 0.00 H new ATOM 0 HB3 ASN A 48 11.165 6.025 -7.009 1.00 0.00 H new ATOM 0 HD21 ASN A 48 7.695 5.382 -9.158 1.00 0.00 H new ATOM 0 HD22 ASN A 48 7.750 5.158 -7.407 1.00 0.00 H new ATOM 743 N GLY A 49 11.993 2.980 -4.866 1.00 0.00 N ATOM 744 CA GLY A 49 13.158 2.873 -4.009 1.00 0.00 C ATOM 745 C GLY A 49 13.195 3.951 -2.944 1.00 0.00 C ATOM 746 O GLY A 49 14.269 4.353 -2.494 1.00 0.00 O ATOM 0 H GLY A 49 11.296 2.247 -4.734 1.00 0.00 H new ATOM 0 HA2 GLY A 49 13.165 1.894 -3.531 1.00 0.00 H new ATOM 0 HA3 GLY A 49 14.060 2.937 -4.618 1.00 0.00 H new ATOM 750 N LEU A 50 12.020 4.421 -2.538 1.00 0.00 N ATOM 751 CA LEU A 50 11.923 5.461 -1.521 1.00 0.00 C ATOM 752 C LEU A 50 10.986 5.034 -0.395 1.00 0.00 C ATOM 753 O LEU A 50 10.178 4.121 -0.560 1.00 0.00 O ATOM 754 CB LEU A 50 11.428 6.768 -2.144 1.00 0.00 C ATOM 755 CG LEU A 50 12.044 7.144 -3.491 1.00 0.00 C ATOM 756 CD1 LEU A 50 11.323 8.341 -4.092 1.00 0.00 C ATOM 757 CD2 LEU A 50 13.530 7.435 -3.336 1.00 0.00 C ATOM 0 H LEU A 50 11.122 4.098 -2.898 1.00 0.00 H new ATOM 0 HA LEU A 50 12.917 5.620 -1.102 1.00 0.00 H new ATOM 0 HB2 LEU A 50 10.347 6.702 -2.267 1.00 0.00 H new ATOM 0 HB3 LEU A 50 11.620 7.578 -1.440 1.00 0.00 H new ATOM 0 HG LEU A 50 11.930 6.299 -4.170 1.00 0.00 H new ATOM 0 HD11 LEU A 50 11.775 8.594 -5.051 1.00 0.00 H new ATOM 0 HD12 LEU A 50 10.271 8.095 -4.240 1.00 0.00 H new ATOM 0 HD13 LEU A 50 11.405 9.192 -3.416 1.00 0.00 H new ATOM 0 HD21 LEU A 50 13.952 7.701 -4.305 1.00 0.00 H new ATOM 0 HD22 LEU A 50 13.668 8.263 -2.641 1.00 0.00 H new ATOM 0 HD23 LEU A 50 14.036 6.550 -2.951 1.00 0.00 H new ATOM 769 N ARG A 51 11.098 5.704 0.747 1.00 0.00 N ATOM 770 CA ARG A 51 10.261 5.394 1.901 1.00 0.00 C ATOM 771 C ARG A 51 9.819 6.671 2.609 1.00 0.00 C ATOM 772 O ARG A 51 10.630 7.371 3.215 1.00 0.00 O ATOM 773 CB ARG A 51 11.016 4.490 2.877 1.00 0.00 C ATOM 774 CG ARG A 51 10.828 3.007 2.605 1.00 0.00 C ATOM 775 CD ARG A 51 10.978 2.184 3.875 1.00 0.00 C ATOM 776 NE ARG A 51 11.130 0.760 3.589 1.00 0.00 N ATOM 777 CZ ARG A 51 11.450 -0.144 4.507 1.00 0.00 C ATOM 778 NH1 ARG A 51 11.652 0.226 5.764 1.00 0.00 N ATOM 779 NH2 ARG A 51 11.570 -1.422 4.169 1.00 0.00 N ATOM 0 H ARG A 51 11.760 6.465 0.898 1.00 0.00 H new ATOM 0 HA ARG A 51 9.373 4.871 1.546 1.00 0.00 H new ATOM 0 HB2 ARG A 51 12.079 4.727 2.830 1.00 0.00 H new ATOM 0 HB3 ARG A 51 10.685 4.709 3.892 1.00 0.00 H new ATOM 0 HG2 ARG A 51 9.841 2.837 2.175 1.00 0.00 H new ATOM 0 HG3 ARG A 51 11.559 2.676 1.867 1.00 0.00 H new ATOM 0 HD2 ARG A 51 11.845 2.536 4.435 1.00 0.00 H new ATOM 0 HD3 ARG A 51 10.105 2.335 4.510 1.00 0.00 H new ATOM 0 HE ARG A 51 10.982 0.442 2.631 1.00 0.00 H new ATOM 0 HH11 ARG A 51 11.562 1.207 6.028 1.00 0.00 H new ATOM 0 HH12 ARG A 51 11.898 -0.471 6.467 1.00 0.00 H new ATOM 0 HH21 ARG A 51 11.416 -1.711 3.203 1.00 0.00 H new ATOM 0 HH22 ARG A 51 11.816 -2.115 4.875 1.00 0.00 H new ATOM 793 N GLY A 52 8.525 6.969 2.527 1.00 0.00 N ATOM 794 CA GLY A 52 7.997 8.162 3.165 1.00 0.00 C ATOM 795 C GLY A 52 6.557 7.993 3.605 1.00 0.00 C ATOM 796 O GLY A 52 6.033 6.880 3.626 1.00 0.00 O ATOM 0 H GLY A 52 7.834 6.406 2.031 1.00 0.00 H new ATOM 0 HA2 GLY A 52 8.612 8.410 4.030 1.00 0.00 H new ATOM 0 HA3 GLY A 52 8.067 9.002 2.473 1.00 0.00 H new ATOM 800 N TRP A 53 5.915 9.100 3.960 1.00 0.00 N ATOM 801 CA TRP A 53 4.527 9.071 4.406 1.00 0.00 C ATOM 802 C TRP A 53 3.594 9.578 3.311 1.00 0.00 C ATOM 803 O TRP A 53 4.019 10.284 2.398 1.00 0.00 O ATOM 804 CB TRP A 53 4.357 9.915 5.670 1.00 0.00 C ATOM 805 CG TRP A 53 4.425 11.389 5.413 1.00 0.00 C ATOM 806 CD1 TRP A 53 5.542 12.119 5.120 1.00 0.00 C ATOM 807 CD2 TRP A 53 3.333 12.314 5.430 1.00 0.00 C ATOM 808 NE1 TRP A 53 5.208 13.441 4.953 1.00 0.00 N ATOM 809 CE2 TRP A 53 3.859 13.587 5.138 1.00 0.00 C ATOM 810 CE3 TRP A 53 1.960 12.190 5.663 1.00 0.00 C ATOM 811 CZ2 TRP A 53 3.061 14.725 5.073 1.00 0.00 C ATOM 812 CZ3 TRP A 53 1.169 13.322 5.598 1.00 0.00 C ATOM 813 CH2 TRP A 53 1.720 14.576 5.304 1.00 0.00 C ATOM 0 H TRP A 53 6.334 10.030 3.948 1.00 0.00 H new ATOM 0 HA TRP A 53 4.265 8.037 4.632 1.00 0.00 H new ATOM 0 HB2 TRP A 53 3.398 9.678 6.131 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.131 9.642 6.387 1.00 0.00 H new ATOM 0 HD1 TRP A 53 6.540 11.716 5.033 1.00 0.00 H new ATOM 0 HE1 TRP A 53 5.860 14.193 4.728 1.00 0.00 H new ATOM 0 HE3 TRP A 53 1.525 11.228 5.890 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 3.485 15.692 4.848 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 0.107 13.238 5.777 1.00 0.00 H new ATOM 0 HH2 TRP A 53 1.075 15.441 5.259 1.00 0.00 H new ATOM 824 N PHE A 54 2.319 9.214 3.411 1.00 0.00 N ATOM 825 CA PHE A 54 1.326 9.631 2.428 1.00 0.00 C ATOM 826 C PHE A 54 -0.087 9.381 2.944 1.00 0.00 C ATOM 827 O PHE A 54 -0.330 8.488 3.756 1.00 0.00 O ATOM 828 CB PHE A 54 1.540 8.889 1.107 1.00 0.00 C ATOM 829 CG PHE A 54 1.302 7.410 1.207 1.00 0.00 C ATOM 830 CD1 PHE A 54 0.012 6.903 1.256 1.00 0.00 C ATOM 831 CD2 PHE A 54 2.367 6.524 1.253 1.00 0.00 C ATOM 832 CE1 PHE A 54 -0.210 5.543 1.346 1.00 0.00 C ATOM 833 CE2 PHE A 54 2.151 5.163 1.343 1.00 0.00 C ATOM 834 CZ PHE A 54 0.861 4.671 1.391 1.00 0.00 C ATOM 0 H PHE A 54 1.950 8.631 4.163 1.00 0.00 H new ATOM 0 HA PHE A 54 1.447 10.701 2.257 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.873 9.306 0.353 1.00 0.00 H new ATOM 0 HB3 PHE A 54 2.559 9.063 0.763 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -0.829 7.580 1.223 1.00 0.00 H new ATOM 0 HD2 PHE A 54 3.378 6.903 1.218 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -1.220 5.161 1.381 1.00 0.00 H new ATOM 0 HE2 PHE A 54 2.990 4.484 1.376 1.00 0.00 H new ATOM 0 HZ PHE A 54 0.690 3.607 1.464 1.00 0.00 H new ATOM 844 N PRO A 55 -1.046 10.187 2.461 1.00 0.00 N ATOM 845 CA PRO A 55 -2.452 10.072 2.857 1.00 0.00 C ATOM 846 C PRO A 55 -3.106 8.806 2.314 1.00 0.00 C ATOM 847 O PRO A 55 -3.242 8.638 1.102 1.00 0.00 O ATOM 848 CB PRO A 55 -3.098 11.315 2.241 1.00 0.00 C ATOM 849 CG PRO A 55 -2.223 11.661 1.085 1.00 0.00 C ATOM 850 CD PRO A 55 -0.828 11.271 1.489 1.00 0.00 C ATOM 0 HA PRO A 55 -2.566 10.008 3.939 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -4.119 11.112 1.918 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -3.147 12.133 2.959 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -2.533 11.126 0.187 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -2.280 12.725 0.857 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -0.242 10.933 0.635 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -0.290 12.108 1.934 1.00 0.00 H new ATOM 858 N ALA A 56 -3.510 7.920 3.218 1.00 0.00 N ATOM 859 CA ALA A 56 -4.152 6.670 2.829 1.00 0.00 C ATOM 860 C ALA A 56 -5.437 6.933 2.052 1.00 0.00 C ATOM 861 O ALA A 56 -5.773 6.199 1.122 1.00 0.00 O ATOM 862 CB ALA A 56 -4.441 5.820 4.058 1.00 0.00 C ATOM 0 H ALA A 56 -3.404 8.044 4.225 1.00 0.00 H new ATOM 0 HA ALA A 56 -3.468 6.126 2.177 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -4.920 4.890 3.753 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.507 5.595 4.573 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -5.103 6.366 4.730 1.00 0.00 H new ATOM 868 N LYS A 57 -6.153 7.984 2.436 1.00 0.00 N ATOM 869 CA LYS A 57 -7.401 8.345 1.775 1.00 0.00 C ATOM 870 C LYS A 57 -7.205 8.454 0.266 1.00 0.00 C ATOM 871 O LYS A 57 -8.149 8.284 -0.507 1.00 0.00 O ATOM 872 CB LYS A 57 -7.930 9.670 2.327 1.00 0.00 C ATOM 873 CG LYS A 57 -7.100 10.875 1.919 1.00 0.00 C ATOM 874 CD LYS A 57 -7.435 12.095 2.762 1.00 0.00 C ATOM 875 CE LYS A 57 -8.556 12.912 2.136 1.00 0.00 C ATOM 876 NZ LYS A 57 -9.894 12.312 2.399 1.00 0.00 N ATOM 0 H LYS A 57 -5.889 8.602 3.203 1.00 0.00 H new ATOM 0 HA LYS A 57 -8.129 7.559 1.974 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -8.955 9.813 1.985 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -7.962 9.613 3.415 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -6.041 10.640 2.022 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -7.276 11.099 0.867 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -7.729 11.778 3.763 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -6.547 12.718 2.873 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -8.529 13.927 2.531 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -8.396 12.984 1.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -10.616 13.061 2.401 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -10.116 11.619 1.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -9.885 11.836 3.324 1.00 0.00 H new ATOM 890 N PHE A 58 -5.975 8.737 -0.148 1.00 0.00 N ATOM 891 CA PHE A 58 -5.655 8.868 -1.565 1.00 0.00 C ATOM 892 C PHE A 58 -5.547 7.497 -2.227 1.00 0.00 C ATOM 893 O PHE A 58 -5.788 7.353 -3.426 1.00 0.00 O ATOM 894 CB PHE A 58 -4.346 9.639 -1.745 1.00 0.00 C ATOM 895 CG PHE A 58 -4.523 11.129 -1.735 1.00 0.00 C ATOM 896 CD1 PHE A 58 -4.994 11.777 -0.605 1.00 0.00 C ATOM 897 CD2 PHE A 58 -4.217 11.885 -2.856 1.00 0.00 C ATOM 898 CE1 PHE A 58 -5.158 13.149 -0.594 1.00 0.00 C ATOM 899 CE2 PHE A 58 -4.378 13.258 -2.851 1.00 0.00 C ATOM 900 CZ PHE A 58 -4.849 13.891 -1.718 1.00 0.00 C ATOM 0 H PHE A 58 -5.182 8.880 0.478 1.00 0.00 H new ATOM 0 HA PHE A 58 -6.463 9.421 -2.045 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -3.656 9.358 -0.950 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -3.885 9.342 -2.687 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -5.236 11.203 0.278 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -3.848 11.395 -3.745 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -5.528 13.641 0.293 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -4.136 13.834 -3.732 1.00 0.00 H new ATOM 0 HZ PHE A 58 -4.976 14.964 -1.710 1.00 0.00 H new ATOM 910 N VAL A 59 -5.181 6.492 -1.436 1.00 0.00 N ATOM 911 CA VAL A 59 -5.041 5.133 -1.944 1.00 0.00 C ATOM 912 C VAL A 59 -6.086 4.207 -1.332 1.00 0.00 C ATOM 913 O VAL A 59 -6.780 4.578 -0.387 1.00 0.00 O ATOM 914 CB VAL A 59 -3.638 4.568 -1.654 1.00 0.00 C ATOM 915 CG1 VAL A 59 -2.565 5.563 -2.069 1.00 0.00 C ATOM 916 CG2 VAL A 59 -3.503 4.207 -0.182 1.00 0.00 C ATOM 0 H VAL A 59 -4.976 6.594 -0.442 1.00 0.00 H new ATOM 0 HA VAL A 59 -5.190 5.181 -3.023 1.00 0.00 H new ATOM 0 HB VAL A 59 -3.503 3.659 -2.241 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -1.581 5.146 -1.856 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -2.650 5.766 -3.137 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -2.694 6.491 -1.512 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -2.506 3.809 0.005 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -3.659 5.098 0.427 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -4.248 3.455 0.078 1.00 0.00 H new ATOM 926 N GLU A 60 -6.193 2.999 -1.879 1.00 0.00 N ATOM 927 CA GLU A 60 -7.155 2.021 -1.387 1.00 0.00 C ATOM 928 C GLU A 60 -6.452 0.733 -0.965 1.00 0.00 C ATOM 929 O GLU A 60 -5.653 0.174 -1.715 1.00 0.00 O ATOM 930 CB GLU A 60 -8.201 1.715 -2.461 1.00 0.00 C ATOM 931 CG GLU A 60 -9.339 0.837 -1.970 1.00 0.00 C ATOM 932 CD GLU A 60 -10.604 1.009 -2.788 1.00 0.00 C ATOM 933 OE1 GLU A 60 -10.722 0.351 -3.843 1.00 0.00 O ATOM 934 OE2 GLU A 60 -11.475 1.802 -2.375 1.00 0.00 O ATOM 0 H GLU A 60 -5.625 2.676 -2.662 1.00 0.00 H new ATOM 0 HA GLU A 60 -7.654 2.446 -0.516 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -8.612 2.653 -2.834 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -7.712 1.225 -3.303 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -9.028 -0.207 -2.004 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -9.551 1.073 -0.927 1.00 0.00 H new ATOM 941 N VAL A 61 -6.758 0.268 0.242 1.00 0.00 N ATOM 942 CA VAL A 61 -6.157 -0.954 0.765 1.00 0.00 C ATOM 943 C VAL A 61 -6.588 -2.169 -0.048 1.00 0.00 C ATOM 944 O VAL A 61 -7.696 -2.210 -0.584 1.00 0.00 O ATOM 945 CB VAL A 61 -6.536 -1.178 2.241 1.00 0.00 C ATOM 946 CG1 VAL A 61 -5.871 -2.436 2.777 1.00 0.00 C ATOM 947 CG2 VAL A 61 -6.155 0.035 3.078 1.00 0.00 C ATOM 0 H VAL A 61 -7.418 0.718 0.876 1.00 0.00 H new ATOM 0 HA VAL A 61 -5.076 -0.833 0.689 1.00 0.00 H new ATOM 0 HB VAL A 61 -7.616 -1.311 2.306 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -6.150 -2.578 3.821 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -6.197 -3.297 2.194 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -4.788 -2.336 2.701 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -6.430 -0.140 4.118 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -5.080 0.201 3.010 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -6.682 0.914 2.706 1.00 0.00 H new ATOM 957 N LEU A 62 -5.706 -3.158 -0.136 1.00 0.00 N ATOM 958 CA LEU A 62 -5.994 -4.377 -0.884 1.00 0.00 C ATOM 959 C LEU A 62 -5.662 -5.615 -0.056 1.00 0.00 C ATOM 960 O LEU A 62 -5.058 -5.517 1.012 1.00 0.00 O ATOM 961 CB LEU A 62 -5.200 -4.396 -2.191 1.00 0.00 C ATOM 962 CG LEU A 62 -4.883 -3.032 -2.804 1.00 0.00 C ATOM 963 CD1 LEU A 62 -3.599 -3.095 -3.615 1.00 0.00 C ATOM 964 CD2 LEU A 62 -6.040 -2.555 -3.672 1.00 0.00 C ATOM 0 H LEU A 62 -4.785 -3.140 0.302 1.00 0.00 H new ATOM 0 HA LEU A 62 -7.060 -4.390 -1.113 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -4.260 -4.920 -2.014 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -5.758 -4.980 -2.923 1.00 0.00 H new ATOM 0 HG LEU A 62 -4.742 -2.316 -1.994 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -3.391 -2.114 -4.043 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -2.774 -3.391 -2.967 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -3.711 -3.825 -4.417 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -5.797 -1.583 -4.100 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -6.212 -3.272 -4.475 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -6.940 -2.469 -3.063 1.00 0.00 H new