USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 335 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 36 THR OG1 : rot 80:sc= 1.26 USER MOD Set 1.2: A 38 THR OG1 : rot 180:sc= 1.03 USER MOD Set 2.1: A 15 HIS : no HD1:sc= -0.3 X(o=0.54,f=0.84) USER MOD Set 2.2: A 19 THR OG1 : rot 82:sc= 0.835 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ -145:sc= -0.103 (180deg=-0.799) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot -150:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 TYR OH : rot 180:sc= -0.258 USER MOD Single : A 53 GLN : amide:sc= -2.67! K(o=-2.7!,f=-0.33) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N GLU A 5 3.137 3.749 10.622 1.00 0.00 N ATOM 78 CA GLU A 5 1.665 3.653 10.902 1.00 0.00 C ATOM 79 C GLU A 5 0.900 3.447 9.587 1.00 0.00 C ATOM 80 O GLU A 5 0.412 2.368 9.306 1.00 0.00 O ATOM 81 CB GLU A 5 1.190 4.953 11.586 1.00 0.00 C ATOM 82 CG GLU A 5 1.322 4.829 13.112 1.00 0.00 C ATOM 83 CD GLU A 5 0.206 3.933 13.650 1.00 0.00 C ATOM 84 OE1 GLU A 5 -0.948 4.284 13.467 1.00 0.00 O ATOM 85 OE2 GLU A 5 0.523 2.913 14.237 1.00 0.00 O ATOM 0 HA GLU A 5 1.474 2.806 11.561 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.781 5.797 11.230 1.00 0.00 H new ATOM 0 HB3 GLU A 5 0.153 5.155 11.319 1.00 0.00 H new ATOM 0 HG2 GLU A 5 2.295 4.411 13.371 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.266 5.815 13.574 1.00 0.00 H new ATOM 92 N GLU A 6 0.778 4.473 8.787 1.00 0.00 N ATOM 93 CA GLU A 6 0.030 4.330 7.501 1.00 0.00 C ATOM 94 C GLU A 6 0.479 3.054 6.781 1.00 0.00 C ATOM 95 O GLU A 6 -0.298 2.402 6.111 1.00 0.00 O ATOM 96 CB GLU A 6 0.284 5.559 6.613 1.00 0.00 C ATOM 97 CG GLU A 6 1.718 5.539 6.055 1.00 0.00 C ATOM 98 CD GLU A 6 1.783 4.659 4.805 1.00 0.00 C ATOM 99 OE1 GLU A 6 0.979 4.868 3.912 1.00 0.00 O ATOM 100 OE2 GLU A 6 2.637 3.790 4.766 1.00 0.00 O ATOM 0 H GLU A 6 1.162 5.401 8.966 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.038 4.261 7.709 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -0.431 5.574 5.791 1.00 0.00 H new ATOM 0 HB3 GLU A 6 0.126 6.470 7.190 1.00 0.00 H new ATOM 0 HG2 GLU A 6 2.036 6.553 5.813 1.00 0.00 H new ATOM 0 HG3 GLU A 6 2.406 5.161 6.812 1.00 0.00 H new ATOM 107 N LEU A 7 1.720 2.683 6.930 1.00 0.00 N ATOM 108 CA LEU A 7 2.212 1.438 6.273 1.00 0.00 C ATOM 109 C LEU A 7 1.339 0.265 6.732 1.00 0.00 C ATOM 110 O LEU A 7 0.792 -0.469 5.934 1.00 0.00 O ATOM 111 CB LEU A 7 3.670 1.202 6.698 1.00 0.00 C ATOM 112 CG LEU A 7 4.121 -0.234 6.385 1.00 0.00 C ATOM 113 CD1 LEU A 7 3.876 -0.547 4.909 1.00 0.00 C ATOM 114 CD2 LEU A 7 5.615 -0.365 6.687 1.00 0.00 C ATOM 0 H LEU A 7 2.416 3.188 7.479 1.00 0.00 H new ATOM 0 HA LEU A 7 2.160 1.528 5.188 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.320 1.909 6.183 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.775 1.393 7.766 1.00 0.00 H new ATOM 0 HG LEU A 7 3.553 -0.933 6.998 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.198 -1.566 4.695 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.813 -0.448 4.688 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.442 0.150 4.291 1.00 0.00 H new ATOM 0 HD21 LEU A 7 5.943 -1.381 6.468 1.00 0.00 H new ATOM 0 HD22 LEU A 7 6.174 0.338 6.069 1.00 0.00 H new ATOM 0 HD23 LEU A 7 5.794 -0.145 7.740 1.00 0.00 H new ATOM 126 N ALA A 8 1.220 0.083 8.020 1.00 0.00 N ATOM 127 CA ALA A 8 0.399 -1.044 8.548 1.00 0.00 C ATOM 128 C ALA A 8 -0.987 -1.033 7.899 1.00 0.00 C ATOM 129 O ALA A 8 -1.587 -2.066 7.677 1.00 0.00 O ATOM 130 CB ALA A 8 0.251 -0.896 10.064 1.00 0.00 C ATOM 0 H ALA A 8 1.658 0.669 8.731 1.00 0.00 H new ATOM 0 HA ALA A 8 0.894 -1.987 8.315 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.349 -1.719 10.453 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.237 -0.914 10.529 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.240 0.050 10.291 1.00 0.00 H new ATOM 136 N ALA A 9 -1.506 0.125 7.600 1.00 0.00 N ATOM 137 CA ALA A 9 -2.860 0.197 6.977 1.00 0.00 C ATOM 138 C ALA A 9 -2.810 -0.349 5.546 1.00 0.00 C ATOM 139 O ALA A 9 -3.733 -0.991 5.086 1.00 0.00 O ATOM 140 CB ALA A 9 -3.328 1.653 6.951 1.00 0.00 C ATOM 0 H ALA A 9 -1.053 1.025 7.759 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.556 -0.404 7.562 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.317 1.709 6.496 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.374 2.039 7.969 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.627 2.250 6.369 1.00 0.00 H new ATOM 146 N ALA A 10 -1.746 -0.093 4.834 1.00 0.00 N ATOM 147 CA ALA A 10 -1.650 -0.593 3.432 1.00 0.00 C ATOM 148 C ALA A 10 -1.589 -2.124 3.425 1.00 0.00 C ATOM 149 O ALA A 10 -2.171 -2.774 2.576 1.00 0.00 O ATOM 150 CB ALA A 10 -0.387 -0.030 2.777 1.00 0.00 C ATOM 0 H ALA A 10 -0.940 0.440 5.162 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.529 -0.268 2.875 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.315 -0.394 1.752 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.434 1.059 2.772 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.489 -0.353 3.339 1.00 0.00 H new ATOM 156 N ARG A 11 -0.890 -2.706 4.360 1.00 0.00 N ATOM 157 CA ARG A 11 -0.796 -4.191 4.395 1.00 0.00 C ATOM 158 C ARG A 11 -2.189 -4.775 4.631 1.00 0.00 C ATOM 159 O ARG A 11 -2.522 -5.837 4.142 1.00 0.00 O ATOM 160 CB ARG A 11 0.133 -4.622 5.532 1.00 0.00 C ATOM 161 CG ARG A 11 1.583 -4.323 5.149 1.00 0.00 C ATOM 162 CD ARG A 11 2.515 -4.783 6.273 1.00 0.00 C ATOM 163 NE ARG A 11 2.421 -3.833 7.416 1.00 0.00 N ATOM 164 CZ ARG A 11 2.888 -4.171 8.587 1.00 0.00 C ATOM 165 NH1 ARG A 11 3.440 -5.341 8.754 1.00 0.00 N ATOM 166 NH2 ARG A 11 2.803 -3.339 9.589 1.00 0.00 N ATOM 0 H ARG A 11 -0.382 -2.219 5.098 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.398 -4.553 3.447 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.128 -4.094 6.449 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.011 -5.687 5.732 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.837 -4.833 4.220 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.710 -3.255 4.971 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.243 -5.787 6.598 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.542 -4.833 5.911 1.00 0.00 H new ATOM 0 HE ARG A 11 1.991 -2.917 7.284 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.506 -5.990 7.970 1.00 0.00 H new ATOM 0 HH12 ARG A 11 3.805 -5.607 9.668 1.00 0.00 H new ATOM 0 HH21 ARG A 11 2.371 -2.424 9.457 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.168 -3.604 10.504 1.00 0.00 H new ATOM 180 N ALA A 12 -3.005 -4.086 5.381 1.00 0.00 N ATOM 181 CA ALA A 12 -4.377 -4.593 5.655 1.00 0.00 C ATOM 182 C ALA A 12 -5.177 -4.643 4.352 1.00 0.00 C ATOM 183 O ALA A 12 -5.972 -5.536 4.136 1.00 0.00 O ATOM 184 CB ALA A 12 -5.075 -3.658 6.646 1.00 0.00 C ATOM 0 H ALA A 12 -2.779 -3.192 5.816 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.315 -5.595 6.079 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.080 -4.027 6.848 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.507 -3.624 7.576 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.135 -2.656 6.221 1.00 0.00 H new ATOM 190 N ALA A 13 -4.976 -3.693 3.481 1.00 0.00 N ATOM 191 CA ALA A 13 -5.731 -3.695 2.196 1.00 0.00 C ATOM 192 C ALA A 13 -5.378 -4.957 1.400 1.00 0.00 C ATOM 193 O ALA A 13 -6.235 -5.590 0.815 1.00 0.00 O ATOM 194 CB ALA A 13 -5.379 -2.440 1.388 1.00 0.00 C ATOM 0 H ALA A 13 -4.324 -2.918 3.602 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.802 -3.691 2.400 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -5.933 -2.445 0.449 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.644 -1.552 1.961 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.309 -2.430 1.178 1.00 0.00 H new ATOM 200 N LEU A 14 -4.126 -5.334 1.376 1.00 0.00 N ATOM 201 CA LEU A 14 -3.735 -6.563 0.621 1.00 0.00 C ATOM 202 C LEU A 14 -4.425 -7.775 1.260 1.00 0.00 C ATOM 203 O LEU A 14 -4.769 -8.731 0.592 1.00 0.00 O ATOM 204 CB LEU A 14 -2.200 -6.726 0.671 1.00 0.00 C ATOM 205 CG LEU A 14 -1.760 -8.119 0.181 1.00 0.00 C ATOM 206 CD1 LEU A 14 -2.174 -8.320 -1.277 1.00 0.00 C ATOM 207 CD2 LEU A 14 -0.237 -8.225 0.284 1.00 0.00 C ATOM 0 H LEU A 14 -3.361 -4.848 1.843 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.044 -6.483 -0.421 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.732 -5.959 0.055 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.850 -6.572 1.692 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.236 -8.882 0.797 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.858 -9.308 -1.612 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.258 -8.238 -1.362 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.702 -7.558 -1.898 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.083 -9.208 -0.061 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.224 -7.455 -0.335 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.068 -8.087 1.321 1.00 0.00 H new ATOM 219 N HIS A 15 -4.624 -7.744 2.551 1.00 0.00 N ATOM 220 CA HIS A 15 -5.279 -8.891 3.238 1.00 0.00 C ATOM 221 C HIS A 15 -6.775 -8.893 2.969 1.00 0.00 C ATOM 222 O HIS A 15 -7.370 -9.928 2.766 1.00 0.00 O ATOM 223 CB HIS A 15 -5.035 -8.785 4.744 1.00 0.00 C ATOM 224 CG HIS A 15 -5.597 -10.000 5.430 1.00 0.00 C ATOM 225 ND1 HIS A 15 -4.801 -11.071 5.805 1.00 0.00 N ATOM 226 CD2 HIS A 15 -6.874 -10.329 5.813 1.00 0.00 C ATOM 227 CE1 HIS A 15 -5.600 -11.985 6.386 1.00 0.00 C ATOM 228 NE2 HIS A 15 -6.874 -11.583 6.416 1.00 0.00 N ATOM 0 H HIS A 15 -4.359 -6.970 3.160 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.853 -9.818 2.855 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.967 -8.702 4.945 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -5.504 -7.883 5.137 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -7.746 -9.709 5.668 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -5.253 -12.929 6.780 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -7.674 -12.087 6.799 1.00 0.00 H new ATOM 236 N ASP A 16 -7.399 -7.758 2.993 1.00 0.00 N ATOM 237 CA ASP A 16 -8.867 -7.736 2.773 1.00 0.00 C ATOM 238 C ASP A 16 -9.212 -7.919 1.290 1.00 0.00 C ATOM 239 O ASP A 16 -10.172 -8.583 0.952 1.00 0.00 O ATOM 240 CB ASP A 16 -9.435 -6.407 3.271 1.00 0.00 C ATOM 241 CG ASP A 16 -10.956 -6.413 3.126 1.00 0.00 C ATOM 242 OD1 ASP A 16 -11.566 -7.390 3.529 1.00 0.00 O ATOM 243 OD2 ASP A 16 -11.486 -5.442 2.612 1.00 0.00 O ATOM 0 H ASP A 16 -6.963 -6.850 3.154 1.00 0.00 H new ATOM 0 HA ASP A 16 -9.309 -8.564 3.328 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -9.160 -6.250 4.314 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -9.009 -5.581 2.701 1.00 0.00 H new ATOM 248 N LEU A 17 -8.464 -7.326 0.400 1.00 0.00 N ATOM 249 CA LEU A 17 -8.800 -7.470 -1.052 1.00 0.00 C ATOM 250 C LEU A 17 -8.577 -8.914 -1.524 1.00 0.00 C ATOM 251 O LEU A 17 -9.231 -9.369 -2.441 1.00 0.00 O ATOM 252 CB LEU A 17 -7.942 -6.524 -1.913 1.00 0.00 C ATOM 253 CG LEU A 17 -8.428 -5.071 -1.781 1.00 0.00 C ATOM 254 CD1 LEU A 17 -7.456 -4.158 -2.538 1.00 0.00 C ATOM 255 CD2 LEU A 17 -9.849 -4.917 -2.373 1.00 0.00 C ATOM 0 H LEU A 17 -7.645 -6.755 0.607 1.00 0.00 H new ATOM 0 HA LEU A 17 -9.852 -7.209 -1.169 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -6.898 -6.592 -1.606 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.988 -6.834 -2.957 1.00 0.00 H new ATOM 0 HG LEU A 17 -8.462 -4.797 -0.727 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.788 -3.123 -2.453 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.458 -4.255 -2.111 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.430 -4.446 -3.589 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.176 -3.882 -2.270 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.835 -5.190 -3.428 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -10.539 -5.570 -1.838 1.00 0.00 H new ATOM 267 N MET A 18 -7.654 -9.638 -0.932 1.00 0.00 N ATOM 268 CA MET A 18 -7.395 -11.045 -1.385 1.00 0.00 C ATOM 269 C MET A 18 -8.039 -12.046 -0.424 1.00 0.00 C ATOM 270 O MET A 18 -7.955 -13.243 -0.622 1.00 0.00 O ATOM 271 CB MET A 18 -5.880 -11.276 -1.449 1.00 0.00 C ATOM 272 CG MET A 18 -5.580 -12.735 -1.803 1.00 0.00 C ATOM 273 SD MET A 18 -3.917 -12.849 -2.508 1.00 0.00 S ATOM 274 CE MET A 18 -4.368 -12.497 -4.226 1.00 0.00 C ATOM 0 H MET A 18 -7.071 -9.318 -0.159 1.00 0.00 H new ATOM 0 HA MET A 18 -7.833 -11.192 -2.372 1.00 0.00 H new ATOM 0 HB2 MET A 18 -5.436 -10.615 -2.193 1.00 0.00 H new ATOM 0 HB3 MET A 18 -5.426 -11.027 -0.490 1.00 0.00 H new ATOM 0 HG2 MET A 18 -5.654 -13.360 -0.913 1.00 0.00 H new ATOM 0 HG3 MET A 18 -6.316 -13.107 -2.516 1.00 0.00 H new ATOM 0 HE1 MET A 18 -3.473 -12.517 -4.848 1.00 0.00 H new ATOM 0 HE2 MET A 18 -5.073 -13.250 -4.579 1.00 0.00 H new ATOM 0 HE3 MET A 18 -4.830 -11.511 -4.286 1.00 0.00 H new ATOM 284 N THR A 19 -8.693 -11.578 0.607 1.00 0.00 N ATOM 285 CA THR A 19 -9.349 -12.519 1.569 1.00 0.00 C ATOM 286 C THR A 19 -10.835 -12.665 1.213 1.00 0.00 C ATOM 287 O THR A 19 -11.465 -13.646 1.554 1.00 0.00 O ATOM 288 CB THR A 19 -9.208 -11.970 2.995 1.00 0.00 C ATOM 289 OG1 THR A 19 -7.860 -12.118 3.420 1.00 0.00 O ATOM 290 CG2 THR A 19 -10.121 -12.748 3.942 1.00 0.00 C ATOM 0 H THR A 19 -8.802 -10.588 0.826 1.00 0.00 H new ATOM 0 HA THR A 19 -8.869 -13.496 1.509 1.00 0.00 H new ATOM 0 HB THR A 19 -9.489 -10.917 3.006 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.323 -11.376 3.071 1.00 0.00 H new ATOM 0 HG21 THR A 19 -10.017 -12.354 4.953 1.00 0.00 H new ATOM 0 HG22 THR A 19 -11.156 -12.644 3.617 1.00 0.00 H new ATOM 0 HG23 THR A 19 -9.842 -13.802 3.933 1.00 0.00 H new ATOM 298 N GLY A 20 -11.403 -11.706 0.532 1.00 0.00 N ATOM 299 CA GLY A 20 -12.846 -11.816 0.170 1.00 0.00 C ATOM 300 C GLY A 20 -13.367 -10.471 -0.341 1.00 0.00 C ATOM 301 O GLY A 20 -13.656 -10.314 -1.511 1.00 0.00 O ATOM 0 H GLY A 20 -10.935 -10.858 0.213 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -12.979 -12.580 -0.596 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.423 -12.131 1.039 1.00 0.00 H new ATOM 305 N LYS A 21 -13.501 -9.501 0.527 1.00 0.00 N ATOM 306 CA LYS A 21 -14.015 -8.169 0.086 1.00 0.00 C ATOM 307 C LYS A 21 -13.304 -7.742 -1.201 1.00 0.00 C ATOM 308 O LYS A 21 -12.098 -7.820 -1.311 1.00 0.00 O ATOM 309 CB LYS A 21 -13.763 -7.133 1.185 1.00 0.00 C ATOM 310 CG LYS A 21 -14.304 -7.658 2.519 1.00 0.00 C ATOM 311 CD LYS A 21 -14.456 -6.500 3.509 1.00 0.00 C ATOM 312 CE LYS A 21 -15.011 -7.028 4.834 1.00 0.00 C ATOM 313 NZ LYS A 21 -16.296 -7.740 4.585 1.00 0.00 N ATOM 0 H LYS A 21 -13.277 -9.573 1.520 1.00 0.00 H new ATOM 0 HA LYS A 21 -15.086 -8.240 -0.104 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.696 -6.929 1.269 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -14.248 -6.191 0.929 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -15.267 -8.145 2.365 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -13.628 -8.410 2.926 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -13.492 -6.019 3.673 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -15.124 -5.743 3.099 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -14.293 -7.704 5.298 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -15.168 -6.203 5.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -16.941 -7.583 5.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -16.731 -7.376 3.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -16.114 -8.759 4.482 1.00 0.00 H new ATOM 327 N ARG A 22 -14.048 -7.307 -2.183 1.00 0.00 N ATOM 328 CA ARG A 22 -13.428 -6.889 -3.478 1.00 0.00 C ATOM 329 C ARG A 22 -13.153 -5.384 -3.461 1.00 0.00 C ATOM 330 O ARG A 22 -12.443 -4.871 -4.304 1.00 0.00 O ATOM 331 CB ARG A 22 -14.390 -7.195 -4.637 1.00 0.00 C ATOM 332 CG ARG A 22 -14.885 -8.647 -4.566 1.00 0.00 C ATOM 333 CD ARG A 22 -13.825 -9.593 -5.142 1.00 0.00 C ATOM 334 NE ARG A 22 -13.550 -9.227 -6.560 1.00 0.00 N ATOM 335 CZ ARG A 22 -12.494 -9.699 -7.163 1.00 0.00 C ATOM 336 NH1 ARG A 22 -11.673 -10.483 -6.520 1.00 0.00 N ATOM 337 NH2 ARG A 22 -12.257 -9.386 -8.408 1.00 0.00 N ATOM 0 H ARG A 22 -15.064 -7.222 -2.145 1.00 0.00 H new ATOM 0 HA ARG A 22 -12.495 -7.436 -3.611 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -15.240 -6.514 -4.599 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -13.886 -7.024 -5.588 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -15.100 -8.916 -3.532 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -15.816 -8.750 -5.123 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -12.909 -9.530 -4.555 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -14.172 -10.625 -5.082 1.00 0.00 H new ATOM 0 HE ARG A 22 -14.188 -8.607 -7.059 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -11.857 -10.726 -5.547 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -10.847 -10.853 -6.991 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -12.898 -8.772 -8.910 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -11.431 -9.756 -8.878 1.00 0.00 H new ATOM 351 N VAL A 23 -13.730 -4.670 -2.523 1.00 0.00 N ATOM 352 CA VAL A 23 -13.532 -3.178 -2.459 1.00 0.00 C ATOM 353 C VAL A 23 -12.794 -2.778 -1.173 1.00 0.00 C ATOM 354 O VAL A 23 -12.952 -3.384 -0.132 1.00 0.00 O ATOM 355 CB VAL A 23 -14.908 -2.482 -2.524 1.00 0.00 C ATOM 356 CG1 VAL A 23 -15.611 -2.517 -1.158 1.00 0.00 C ATOM 357 CG2 VAL A 23 -14.724 -1.022 -2.952 1.00 0.00 C ATOM 0 H VAL A 23 -14.332 -5.054 -1.795 1.00 0.00 H new ATOM 0 HA VAL A 23 -12.922 -2.864 -3.306 1.00 0.00 H new ATOM 0 HB VAL A 23 -15.524 -3.014 -3.249 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -16.578 -2.020 -1.234 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -15.759 -3.552 -0.851 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -14.996 -2.004 -0.419 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -15.696 -0.531 -2.998 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -14.091 -0.508 -2.229 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -14.253 -0.987 -3.935 1.00 0.00 H new ATOM 367 N ALA A 24 -11.998 -1.742 -1.253 1.00 0.00 N ATOM 368 CA ALA A 24 -11.241 -1.254 -0.061 1.00 0.00 C ATOM 369 C ALA A 24 -11.012 0.252 -0.224 1.00 0.00 C ATOM 370 O ALA A 24 -10.960 0.758 -1.328 1.00 0.00 O ATOM 371 CB ALA A 24 -9.890 -1.972 0.032 1.00 0.00 C ATOM 0 H ALA A 24 -11.839 -1.206 -2.106 1.00 0.00 H new ATOM 0 HA ALA A 24 -11.806 -1.457 0.849 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -9.345 -1.610 0.904 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.054 -3.045 0.127 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.309 -1.772 -0.868 1.00 0.00 H new ATOM 377 N THR A 25 -10.884 0.977 0.859 1.00 0.00 N ATOM 378 CA THR A 25 -10.671 2.458 0.759 1.00 0.00 C ATOM 379 C THR A 25 -9.640 2.908 1.802 1.00 0.00 C ATOM 380 O THR A 25 -9.584 2.388 2.897 1.00 0.00 O ATOM 381 CB THR A 25 -11.996 3.177 1.030 1.00 0.00 C ATOM 382 OG1 THR A 25 -12.401 2.924 2.368 1.00 0.00 O ATOM 383 CG2 THR A 25 -13.072 2.672 0.067 1.00 0.00 C ATOM 0 H THR A 25 -10.917 0.609 1.810 1.00 0.00 H new ATOM 0 HA THR A 25 -10.309 2.701 -0.240 1.00 0.00 H new ATOM 0 HB THR A 25 -11.861 4.248 0.882 1.00 0.00 H new ATOM 0 HG1 THR A 25 -13.248 3.384 2.546 1.00 0.00 H new ATOM 0 HG21 THR A 25 -14.011 3.189 0.267 1.00 0.00 H new ATOM 0 HG22 THR A 25 -12.762 2.867 -0.960 1.00 0.00 H new ATOM 0 HG23 THR A 25 -13.211 1.600 0.207 1.00 0.00 H new ATOM 391 N VAL A 26 -8.837 3.891 1.474 1.00 0.00 N ATOM 392 CA VAL A 26 -7.821 4.401 2.449 1.00 0.00 C ATOM 393 C VAL A 26 -7.641 5.904 2.231 1.00 0.00 C ATOM 394 O VAL A 26 -8.115 6.460 1.261 1.00 0.00 O ATOM 395 CB VAL A 26 -6.476 3.690 2.242 1.00 0.00 C ATOM 396 CG1 VAL A 26 -6.538 2.283 2.840 1.00 0.00 C ATOM 397 CG2 VAL A 26 -6.164 3.598 0.749 1.00 0.00 C ATOM 0 H VAL A 26 -8.841 4.364 0.570 1.00 0.00 H new ATOM 0 HA VAL A 26 -8.166 4.205 3.464 1.00 0.00 H new ATOM 0 HB VAL A 26 -5.691 4.259 2.740 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -5.582 1.782 2.691 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -6.750 2.350 3.907 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -7.327 1.713 2.349 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.209 3.093 0.607 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -6.950 3.034 0.247 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -6.110 4.601 0.326 1.00 0.00 H new ATOM 529 N GLU A 34 -10.611 4.495 -4.361 1.00 0.00 N ATOM 530 CA GLU A 34 -11.050 3.066 -4.256 1.00 0.00 C ATOM 531 C GLU A 34 -10.085 2.160 -5.032 1.00 0.00 C ATOM 532 O GLU A 34 -9.415 2.586 -5.953 1.00 0.00 O ATOM 533 CB GLU A 34 -12.460 2.924 -4.849 1.00 0.00 C ATOM 534 CG GLU A 34 -13.362 4.060 -4.341 1.00 0.00 C ATOM 535 CD GLU A 34 -14.832 3.660 -4.495 1.00 0.00 C ATOM 536 OE1 GLU A 34 -15.391 3.923 -5.548 1.00 0.00 O ATOM 537 OE2 GLU A 34 -15.374 3.098 -3.558 1.00 0.00 O ATOM 0 HA GLU A 34 -11.054 2.771 -3.207 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -12.410 2.948 -5.938 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -12.885 1.959 -4.571 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -13.141 4.273 -3.295 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -13.163 4.974 -4.901 1.00 0.00 H new ATOM 544 N PHE A 35 -10.023 0.906 -4.664 1.00 0.00 N ATOM 545 CA PHE A 35 -9.121 -0.063 -5.361 1.00 0.00 C ATOM 546 C PHE A 35 -9.866 -1.392 -5.506 1.00 0.00 C ATOM 547 O PHE A 35 -10.501 -1.858 -4.581 1.00 0.00 O ATOM 548 CB PHE A 35 -7.859 -0.272 -4.515 1.00 0.00 C ATOM 549 CG PHE A 35 -6.864 0.842 -4.776 1.00 0.00 C ATOM 550 CD1 PHE A 35 -6.290 0.974 -6.043 1.00 0.00 C ATOM 551 CD2 PHE A 35 -6.509 1.730 -3.751 1.00 0.00 C ATOM 552 CE1 PHE A 35 -5.361 1.991 -6.291 1.00 0.00 C ATOM 553 CE2 PHE A 35 -5.579 2.750 -4.000 1.00 0.00 C ATOM 554 CZ PHE A 35 -5.006 2.878 -5.270 1.00 0.00 C ATOM 0 H PHE A 35 -10.567 0.506 -3.899 1.00 0.00 H new ATOM 0 HA PHE A 35 -8.837 0.317 -6.343 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -8.121 -0.295 -3.457 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.408 -1.235 -4.753 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.564 0.290 -6.833 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.951 1.629 -2.771 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -4.918 2.091 -7.271 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -5.305 3.436 -3.212 1.00 0.00 H new ATOM 0 HZ PHE A 35 -4.289 3.662 -5.462 1.00 0.00 H new ATOM 564 N THR A 36 -9.793 -2.002 -6.663 1.00 0.00 N ATOM 565 CA THR A 36 -10.494 -3.306 -6.889 1.00 0.00 C ATOM 566 C THR A 36 -9.463 -4.385 -7.212 1.00 0.00 C ATOM 567 O THR A 36 -8.398 -4.109 -7.727 1.00 0.00 O ATOM 568 CB THR A 36 -11.461 -3.161 -8.069 1.00 0.00 C ATOM 569 OG1 THR A 36 -10.819 -2.454 -9.121 1.00 0.00 O ATOM 570 CG2 THR A 36 -12.704 -2.394 -7.618 1.00 0.00 C ATOM 0 H THR A 36 -9.274 -1.650 -7.468 1.00 0.00 H new ATOM 0 HA THR A 36 -11.047 -3.585 -5.992 1.00 0.00 H new ATOM 0 HB THR A 36 -11.755 -4.149 -8.423 1.00 0.00 H new ATOM 0 HG1 THR A 36 -10.240 -3.066 -9.621 1.00 0.00 H new ATOM 0 HG21 THR A 36 -13.392 -2.291 -8.457 1.00 0.00 H new ATOM 0 HG22 THR A 36 -13.195 -2.938 -6.811 1.00 0.00 H new ATOM 0 HG23 THR A 36 -12.413 -1.405 -7.264 1.00 0.00 H new ATOM 578 N ALA A 37 -9.774 -5.613 -6.911 1.00 0.00 N ATOM 579 CA ALA A 37 -8.814 -6.715 -7.196 1.00 0.00 C ATOM 580 C ALA A 37 -8.237 -6.578 -8.614 1.00 0.00 C ATOM 581 O ALA A 37 -7.228 -7.175 -8.935 1.00 0.00 O ATOM 582 CB ALA A 37 -9.534 -8.058 -7.071 1.00 0.00 C ATOM 0 H ALA A 37 -10.652 -5.902 -6.480 1.00 0.00 H new ATOM 0 HA ALA A 37 -7.996 -6.661 -6.478 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -8.834 -8.867 -7.279 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -9.926 -8.168 -6.060 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -10.357 -8.098 -7.785 1.00 0.00 H new ATOM 588 N THR A 38 -8.866 -5.816 -9.474 1.00 0.00 N ATOM 589 CA THR A 38 -8.340 -5.679 -10.861 1.00 0.00 C ATOM 590 C THR A 38 -7.037 -4.870 -10.860 1.00 0.00 C ATOM 591 O THR A 38 -6.234 -4.995 -11.763 1.00 0.00 O ATOM 592 CB THR A 38 -9.385 -4.969 -11.735 1.00 0.00 C ATOM 593 OG1 THR A 38 -9.980 -3.915 -10.990 1.00 0.00 O ATOM 594 CG2 THR A 38 -10.468 -5.964 -12.165 1.00 0.00 C ATOM 0 H THR A 38 -9.715 -5.287 -9.275 1.00 0.00 H new ATOM 0 HA THR A 38 -8.137 -6.672 -11.262 1.00 0.00 H new ATOM 0 HB THR A 38 -8.899 -4.565 -12.623 1.00 0.00 H new ATOM 0 HG1 THR A 38 -10.647 -3.458 -11.544 1.00 0.00 H new ATOM 0 HG21 THR A 38 -11.206 -5.454 -12.784 1.00 0.00 H new ATOM 0 HG22 THR A 38 -10.013 -6.773 -12.736 1.00 0.00 H new ATOM 0 HG23 THR A 38 -10.957 -6.374 -11.281 1.00 0.00 H new ATOM 602 N SER A 39 -6.813 -4.039 -9.862 1.00 0.00 N ATOM 603 CA SER A 39 -5.551 -3.224 -9.824 1.00 0.00 C ATOM 604 C SER A 39 -4.659 -3.698 -8.671 1.00 0.00 C ATOM 605 O SER A 39 -3.736 -3.020 -8.270 1.00 0.00 O ATOM 606 CB SER A 39 -5.905 -1.751 -9.625 1.00 0.00 C ATOM 607 OG SER A 39 -6.557 -1.587 -8.373 1.00 0.00 O ATOM 0 H SER A 39 -7.447 -3.891 -9.077 1.00 0.00 H new ATOM 0 HA SER A 39 -5.014 -3.347 -10.764 1.00 0.00 H new ATOM 0 HB2 SER A 39 -5.002 -1.141 -9.660 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.553 -1.409 -10.432 1.00 0.00 H new ATOM 0 HG SER A 39 -7.182 -0.834 -8.426 1.00 0.00 H new ATOM 613 N VAL A 40 -4.920 -4.859 -8.139 1.00 0.00 N ATOM 614 CA VAL A 40 -4.082 -5.376 -7.016 1.00 0.00 C ATOM 615 C VAL A 40 -2.595 -5.273 -7.392 1.00 0.00 C ATOM 616 O VAL A 40 -1.719 -5.420 -6.557 1.00 0.00 O ATOM 617 CB VAL A 40 -4.479 -6.842 -6.727 1.00 0.00 C ATOM 618 CG1 VAL A 40 -4.150 -7.736 -7.927 1.00 0.00 C ATOM 619 CG2 VAL A 40 -3.731 -7.369 -5.497 1.00 0.00 C ATOM 0 H VAL A 40 -5.678 -5.475 -8.432 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.248 -4.782 -6.117 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.552 -6.865 -6.539 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -4.437 -8.764 -7.704 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -4.699 -7.387 -8.802 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -3.080 -7.694 -8.130 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -4.023 -8.402 -5.309 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.657 -7.322 -5.677 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -3.981 -6.758 -4.630 1.00 0.00 H new ATOM 629 N SER A 41 -2.299 -5.011 -8.641 1.00 0.00 N ATOM 630 CA SER A 41 -0.871 -4.905 -9.064 1.00 0.00 C ATOM 631 C SER A 41 -0.339 -3.492 -8.807 1.00 0.00 C ATOM 632 O SER A 41 0.692 -3.315 -8.186 1.00 0.00 O ATOM 633 CB SER A 41 -0.763 -5.219 -10.557 1.00 0.00 C ATOM 634 OG SER A 41 0.587 -5.065 -10.973 1.00 0.00 O ATOM 0 H SER A 41 -2.983 -4.866 -9.383 1.00 0.00 H new ATOM 0 HA SER A 41 -0.279 -5.615 -8.487 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.102 -6.237 -10.752 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.410 -4.553 -11.128 1.00 0.00 H new ATOM 0 HG SER A 41 0.660 -5.267 -11.929 1.00 0.00 H new ATOM 640 N ASP A 42 -1.016 -2.481 -9.283 1.00 0.00 N ATOM 641 CA ASP A 42 -0.512 -1.097 -9.060 1.00 0.00 C ATOM 642 C ASP A 42 -0.427 -0.817 -7.559 1.00 0.00 C ATOM 643 O ASP A 42 0.351 0.007 -7.121 1.00 0.00 O ATOM 644 CB ASP A 42 -1.427 -0.075 -9.745 1.00 0.00 C ATOM 645 CG ASP A 42 -2.766 0.023 -9.009 1.00 0.00 C ATOM 646 OD1 ASP A 42 -3.010 -0.798 -8.145 1.00 0.00 O ATOM 647 OD2 ASP A 42 -3.527 0.922 -9.327 1.00 0.00 O ATOM 0 H ASP A 42 -1.886 -2.553 -9.810 1.00 0.00 H new ATOM 0 HA ASP A 42 0.483 -1.007 -9.496 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -0.943 0.901 -9.763 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -1.595 -0.366 -10.782 1.00 0.00 H new ATOM 652 N LEU A 43 -1.201 -1.503 -6.757 1.00 0.00 N ATOM 653 CA LEU A 43 -1.119 -1.263 -5.292 1.00 0.00 C ATOM 654 C LEU A 43 0.166 -1.907 -4.769 1.00 0.00 C ATOM 655 O LEU A 43 0.870 -1.336 -3.961 1.00 0.00 O ATOM 656 CB LEU A 43 -2.340 -1.876 -4.590 1.00 0.00 C ATOM 657 CG LEU A 43 -2.319 -1.544 -3.078 1.00 0.00 C ATOM 658 CD1 LEU A 43 -2.992 -0.190 -2.823 1.00 0.00 C ATOM 659 CD2 LEU A 43 -3.068 -2.633 -2.299 1.00 0.00 C ATOM 0 H LEU A 43 -1.876 -2.209 -7.051 1.00 0.00 H new ATOM 0 HA LEU A 43 -1.108 -0.192 -5.089 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -3.256 -1.493 -5.040 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -2.343 -2.957 -4.731 1.00 0.00 H new ATOM 0 HG LEU A 43 -1.282 -1.499 -2.745 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -2.971 0.032 -1.756 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -2.458 0.590 -3.366 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -4.026 -0.228 -3.165 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -3.051 -2.396 -1.235 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -4.101 -2.682 -2.644 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.585 -3.596 -2.464 1.00 0.00 H new ATOM 671 N LYS A 44 0.488 -3.092 -5.227 1.00 0.00 N ATOM 672 CA LYS A 44 1.739 -3.747 -4.745 1.00 0.00 C ATOM 673 C LYS A 44 2.908 -2.765 -4.910 1.00 0.00 C ATOM 674 O LYS A 44 3.817 -2.727 -4.103 1.00 0.00 O ATOM 675 CB LYS A 44 2.002 -5.029 -5.570 1.00 0.00 C ATOM 676 CG LYS A 44 1.481 -6.266 -4.823 1.00 0.00 C ATOM 677 CD LYS A 44 1.886 -7.538 -5.580 1.00 0.00 C ATOM 678 CE LYS A 44 1.191 -7.585 -6.945 1.00 0.00 C ATOM 679 NZ LYS A 44 1.161 -8.992 -7.435 1.00 0.00 N ATOM 0 H LYS A 44 -0.055 -3.627 -5.905 1.00 0.00 H new ATOM 0 HA LYS A 44 1.638 -4.019 -3.694 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.513 -4.950 -6.541 1.00 0.00 H new ATOM 0 HB3 LYS A 44 3.070 -5.134 -5.759 1.00 0.00 H new ATOM 0 HG2 LYS A 44 1.886 -6.289 -3.811 1.00 0.00 H new ATOM 0 HG3 LYS A 44 0.396 -6.216 -4.731 1.00 0.00 H new ATOM 0 HD2 LYS A 44 2.968 -7.562 -5.713 1.00 0.00 H new ATOM 0 HD3 LYS A 44 1.617 -8.418 -4.996 1.00 0.00 H new ATOM 0 HE2 LYS A 44 0.177 -7.195 -6.863 1.00 0.00 H new ATOM 0 HE3 LYS A 44 1.720 -6.951 -7.657 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 0.690 -9.027 -8.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 2.134 -9.348 -7.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 0.639 -9.584 -6.758 1.00 0.00 H new ATOM 693 N LYS A 45 2.890 -1.970 -5.946 1.00 0.00 N ATOM 694 CA LYS A 45 4.001 -0.994 -6.152 1.00 0.00 C ATOM 695 C LYS A 45 3.938 0.090 -5.072 1.00 0.00 C ATOM 696 O LYS A 45 4.935 0.452 -4.482 1.00 0.00 O ATOM 697 CB LYS A 45 3.860 -0.348 -7.532 1.00 0.00 C ATOM 698 CG LYS A 45 4.096 -1.402 -8.616 1.00 0.00 C ATOM 699 CD LYS A 45 4.115 -0.728 -9.990 1.00 0.00 C ATOM 700 CE LYS A 45 4.210 -1.794 -11.081 1.00 0.00 C ATOM 701 NZ LYS A 45 4.205 -1.139 -12.419 1.00 0.00 N ATOM 0 H LYS A 45 2.158 -1.953 -6.656 1.00 0.00 H new ATOM 0 HA LYS A 45 4.957 -1.513 -6.088 1.00 0.00 H new ATOM 0 HB2 LYS A 45 2.866 0.086 -7.642 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.577 0.466 -7.639 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.041 -1.916 -8.438 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.311 -2.157 -8.581 1.00 0.00 H new ATOM 0 HD2 LYS A 45 3.213 -0.132 -10.127 1.00 0.00 H new ATOM 0 HD3 LYS A 45 4.962 -0.045 -10.060 1.00 0.00 H new ATOM 0 HE2 LYS A 45 5.121 -2.379 -10.954 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.373 -2.487 -11.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 4.270 -1.865 -13.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 3.324 -0.600 -12.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 5.018 -0.495 -12.493 1.00 0.00 H new ATOM 715 N TYR A 46 2.769 0.606 -4.809 1.00 0.00 N ATOM 716 CA TYR A 46 2.627 1.665 -3.767 1.00 0.00 C ATOM 717 C TYR A 46 3.212 1.160 -2.445 1.00 0.00 C ATOM 718 O TYR A 46 3.703 1.925 -1.636 1.00 0.00 O ATOM 719 CB TYR A 46 1.139 1.981 -3.597 1.00 0.00 C ATOM 720 CG TYR A 46 0.911 2.900 -2.412 1.00 0.00 C ATOM 721 CD1 TYR A 46 1.524 4.159 -2.374 1.00 0.00 C ATOM 722 CD2 TYR A 46 0.073 2.500 -1.360 1.00 0.00 C ATOM 723 CE1 TYR A 46 1.303 5.014 -1.286 1.00 0.00 C ATOM 724 CE2 TYR A 46 -0.148 3.355 -0.273 1.00 0.00 C ATOM 725 CZ TYR A 46 0.468 4.611 -0.236 1.00 0.00 C ATOM 726 OH TYR A 46 0.251 5.455 0.834 1.00 0.00 O ATOM 0 H TYR A 46 1.901 0.339 -5.273 1.00 0.00 H new ATOM 0 HA TYR A 46 3.163 2.566 -4.066 1.00 0.00 H new ATOM 0 HB2 TYR A 46 0.757 2.450 -4.504 1.00 0.00 H new ATOM 0 HB3 TYR A 46 0.581 1.055 -3.457 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.167 4.471 -3.184 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -0.403 1.531 -1.389 1.00 0.00 H new ATOM 0 HE1 TYR A 46 1.777 5.984 -1.257 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -0.793 3.045 0.536 1.00 0.00 H new ATOM 0 HH TYR A 46 -0.353 5.023 1.474 1.00 0.00 H new ATOM 736 N ILE A 47 3.175 -0.128 -2.224 1.00 0.00 N ATOM 737 CA ILE A 47 3.735 -0.685 -0.960 1.00 0.00 C ATOM 738 C ILE A 47 5.261 -0.751 -1.072 1.00 0.00 C ATOM 739 O ILE A 47 5.974 -0.584 -0.102 1.00 0.00 O ATOM 740 CB ILE A 47 3.165 -2.089 -0.718 1.00 0.00 C ATOM 741 CG1 ILE A 47 1.672 -1.981 -0.383 1.00 0.00 C ATOM 742 CG2 ILE A 47 3.896 -2.751 0.455 1.00 0.00 C ATOM 743 CD1 ILE A 47 1.038 -3.372 -0.427 1.00 0.00 C ATOM 0 H ILE A 47 2.781 -0.817 -2.865 1.00 0.00 H new ATOM 0 HA ILE A 47 3.461 -0.044 -0.122 1.00 0.00 H new ATOM 0 HB ILE A 47 3.301 -2.691 -1.617 1.00 0.00 H new ATOM 0 HG12 ILE A 47 1.541 -1.541 0.606 1.00 0.00 H new ATOM 0 HG13 ILE A 47 1.176 -1.321 -1.094 1.00 0.00 H new ATOM 0 HG21 ILE A 47 3.487 -3.748 0.623 1.00 0.00 H new ATOM 0 HG22 ILE A 47 4.959 -2.828 0.224 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.763 -2.148 1.353 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -0.023 -3.296 -0.189 1.00 0.00 H new ATOM 0 HD12 ILE A 47 1.157 -3.795 -1.425 1.00 0.00 H new ATOM 0 HD13 ILE A 47 1.528 -4.018 0.301 1.00 0.00 H new ATOM 755 N ALA A 48 5.767 -0.990 -2.250 1.00 0.00 N ATOM 756 CA ALA A 48 7.243 -1.067 -2.428 1.00 0.00 C ATOM 757 C ALA A 48 7.852 0.339 -2.361 1.00 0.00 C ATOM 758 O ALA A 48 8.868 0.559 -1.729 1.00 0.00 O ATOM 759 CB ALA A 48 7.557 -1.689 -3.789 1.00 0.00 C ATOM 0 H ALA A 48 5.220 -1.136 -3.099 1.00 0.00 H new ATOM 0 HA ALA A 48 7.668 -1.681 -1.634 1.00 0.00 H new ATOM 0 HB1 ALA A 48 8.637 -1.747 -3.922 1.00 0.00 H new ATOM 0 HB2 ALA A 48 7.131 -2.691 -3.838 1.00 0.00 H new ATOM 0 HB3 ALA A 48 7.126 -1.073 -4.579 1.00 0.00 H new ATOM 765 N GLU A 49 7.246 1.291 -3.019 1.00 0.00 N ATOM 766 CA GLU A 49 7.800 2.675 -3.008 1.00 0.00 C ATOM 767 C GLU A 49 7.832 3.226 -1.577 1.00 0.00 C ATOM 768 O GLU A 49 8.739 3.947 -1.208 1.00 0.00 O ATOM 769 CB GLU A 49 6.938 3.581 -3.892 1.00 0.00 C ATOM 770 CG GLU A 49 7.112 3.177 -5.357 1.00 0.00 C ATOM 771 CD GLU A 49 6.164 4.002 -6.230 1.00 0.00 C ATOM 772 OE1 GLU A 49 6.409 5.187 -6.379 1.00 0.00 O ATOM 773 OE2 GLU A 49 5.210 3.434 -6.734 1.00 0.00 O ATOM 0 H GLU A 49 6.392 1.170 -3.563 1.00 0.00 H new ATOM 0 HA GLU A 49 8.818 2.650 -3.396 1.00 0.00 H new ATOM 0 HB2 GLU A 49 5.890 3.499 -3.603 1.00 0.00 H new ATOM 0 HB3 GLU A 49 7.226 4.623 -3.754 1.00 0.00 H new ATOM 0 HG2 GLU A 49 8.144 3.338 -5.670 1.00 0.00 H new ATOM 0 HG3 GLU A 49 6.904 2.114 -5.479 1.00 0.00 H new ATOM 780 N LEU A 50 6.864 2.900 -0.760 1.00 0.00 N ATOM 781 CA LEU A 50 6.895 3.433 0.640 1.00 0.00 C ATOM 782 C LEU A 50 8.026 2.752 1.414 1.00 0.00 C ATOM 783 O LEU A 50 8.633 3.346 2.282 1.00 0.00 O ATOM 784 CB LEU A 50 5.553 3.209 1.374 1.00 0.00 C ATOM 785 CG LEU A 50 4.478 4.198 0.865 1.00 0.00 C ATOM 786 CD1 LEU A 50 3.126 3.883 1.541 1.00 0.00 C ATOM 787 CD2 LEU A 50 4.895 5.656 1.181 1.00 0.00 C ATOM 0 H LEU A 50 6.070 2.303 -0.991 1.00 0.00 H new ATOM 0 HA LEU A 50 7.065 4.508 0.587 1.00 0.00 H new ATOM 0 HB2 LEU A 50 5.214 2.185 1.218 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.694 3.338 2.447 1.00 0.00 H new ATOM 0 HG LEU A 50 4.380 4.089 -0.215 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.369 4.580 1.182 1.00 0.00 H new ATOM 0 HD12 LEU A 50 2.826 2.864 1.297 1.00 0.00 H new ATOM 0 HD13 LEU A 50 3.228 3.982 2.622 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.129 6.341 0.817 1.00 0.00 H new ATOM 0 HD22 LEU A 50 5.007 5.777 2.258 1.00 0.00 H new ATOM 0 HD23 LEU A 50 5.843 5.878 0.690 1.00 0.00 H new ATOM 799 N GLU A 51 8.329 1.517 1.107 1.00 0.00 N ATOM 800 CA GLU A 51 9.436 0.838 1.837 1.00 0.00 C ATOM 801 C GLU A 51 10.749 1.578 1.558 1.00 0.00 C ATOM 802 O GLU A 51 11.648 1.590 2.375 1.00 0.00 O ATOM 803 CB GLU A 51 9.555 -0.627 1.387 1.00 0.00 C ATOM 804 CG GLU A 51 8.380 -1.431 1.941 1.00 0.00 C ATOM 805 CD GLU A 51 8.341 -2.806 1.272 1.00 0.00 C ATOM 806 OE1 GLU A 51 9.151 -3.643 1.636 1.00 0.00 O ATOM 807 OE2 GLU A 51 7.501 -2.999 0.408 1.00 0.00 O ATOM 0 H GLU A 51 7.864 0.957 0.392 1.00 0.00 H new ATOM 0 HA GLU A 51 9.224 0.854 2.906 1.00 0.00 H new ATOM 0 HB2 GLU A 51 9.566 -0.684 0.299 1.00 0.00 H new ATOM 0 HB3 GLU A 51 10.496 -1.050 1.738 1.00 0.00 H new ATOM 0 HG2 GLU A 51 8.479 -1.543 3.021 1.00 0.00 H new ATOM 0 HG3 GLU A 51 7.445 -0.900 1.760 1.00 0.00 H new ATOM 814 N VAL A 52 10.871 2.198 0.408 1.00 0.00 N ATOM 815 CA VAL A 52 12.128 2.936 0.085 1.00 0.00 C ATOM 816 C VAL A 52 12.091 4.335 0.712 1.00 0.00 C ATOM 817 O VAL A 52 13.113 4.967 0.891 1.00 0.00 O ATOM 818 CB VAL A 52 12.274 3.066 -1.438 1.00 0.00 C ATOM 819 CG1 VAL A 52 13.456 3.984 -1.769 1.00 0.00 C ATOM 820 CG2 VAL A 52 12.524 1.686 -2.054 1.00 0.00 C ATOM 0 H VAL A 52 10.155 2.223 -0.318 1.00 0.00 H new ATOM 0 HA VAL A 52 12.976 2.383 0.488 1.00 0.00 H new ATOM 0 HB VAL A 52 11.356 3.489 -1.847 1.00 0.00 H new ATOM 0 HG11 VAL A 52 13.556 4.073 -2.851 1.00 0.00 H new ATOM 0 HG12 VAL A 52 13.283 4.970 -1.338 1.00 0.00 H new ATOM 0 HG13 VAL A 52 14.371 3.562 -1.354 1.00 0.00 H new ATOM 0 HG21 VAL A 52 12.627 1.783 -3.135 1.00 0.00 H new ATOM 0 HG22 VAL A 52 13.439 1.263 -1.639 1.00 0.00 H new ATOM 0 HG23 VAL A 52 11.685 1.029 -1.827 1.00 0.00 H new ATOM 830 N GLN A 53 10.926 4.834 1.040 1.00 0.00 N ATOM 831 CA GLN A 53 10.841 6.199 1.644 1.00 0.00 C ATOM 832 C GLN A 53 10.905 6.084 3.165 1.00 0.00 C ATOM 833 O GLN A 53 11.007 7.071 3.867 1.00 0.00 O ATOM 834 CB GLN A 53 9.523 6.865 1.230 1.00 0.00 C ATOM 835 CG GLN A 53 9.559 7.178 -0.267 1.00 0.00 C ATOM 836 CD GLN A 53 8.318 7.987 -0.650 1.00 0.00 C ATOM 837 OE1 GLN A 53 8.398 8.905 -1.441 1.00 0.00 O ATOM 838 NE2 GLN A 53 7.167 7.683 -0.118 1.00 0.00 N ATOM 0 H GLN A 53 10.033 4.357 0.916 1.00 0.00 H new ATOM 0 HA GLN A 53 11.674 6.806 1.291 1.00 0.00 H new ATOM 0 HB2 GLN A 53 8.684 6.207 1.455 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.371 7.781 1.801 1.00 0.00 H new ATOM 0 HG2 GLN A 53 10.461 7.739 -0.510 1.00 0.00 H new ATOM 0 HG3 GLN A 53 9.594 6.253 -0.842 1.00 0.00 H new ATOM 0 HE21 GLN A 53 7.100 6.912 0.546 1.00 0.00 H new ATOM 0 HE22 GLN A 53 6.334 8.216 -0.366 1.00 0.00 H new ATOM 847 N THR A 54 10.836 4.880 3.678 1.00 0.00 N ATOM 848 CA THR A 54 10.881 4.666 5.158 1.00 0.00 C ATOM 849 C THR A 54 12.029 3.697 5.483 1.00 0.00 C ATOM 850 O THR A 54 12.645 3.777 6.527 1.00 0.00 O ATOM 851 CB THR A 54 9.502 4.115 5.602 1.00 0.00 C ATOM 852 OG1 THR A 54 8.856 5.091 6.407 1.00 0.00 O ATOM 853 CG2 THR A 54 9.626 2.811 6.406 1.00 0.00 C ATOM 0 H THR A 54 10.749 4.026 3.127 1.00 0.00 H new ATOM 0 HA THR A 54 11.071 5.593 5.699 1.00 0.00 H new ATOM 0 HB THR A 54 8.925 3.898 4.703 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.981 4.753 6.692 1.00 0.00 H new ATOM 0 HG21 THR A 54 8.633 2.465 6.694 1.00 0.00 H new ATOM 0 HG22 THR A 54 10.112 2.051 5.794 1.00 0.00 H new ATOM 0 HG23 THR A 54 10.221 2.991 7.301 1.00 0.00 H new