USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=10 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 115:sc= 1 USER MOD Set 1.2: A 38 THR OG1 : rot 171:sc= 1.09 USER MOD Set 2.1: A 15 HIS : no HD1:sc= 0 X(o=0.93,f=0.8) USER MOD Set 2.2: A 19 THR OG1 : rot 115:sc= 0.932 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ -159:sc= -0.0607 (180deg=-0.524) USER MOD Single : A 25 THR OG1 : rot 180:sc=0.000369 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+ 160:sc= -0.0816 (180deg=-0.636) USER MOD Single : A 46 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= -0.207 X(o=-0.21,f=-0.42) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N GLU A 5 2.800 4.078 10.424 1.00 0.00 N ATOM 78 CA GLU A 5 1.333 3.898 10.695 1.00 0.00 C ATOM 79 C GLU A 5 0.577 3.623 9.382 1.00 0.00 C ATOM 80 O GLU A 5 -0.066 2.603 9.233 1.00 0.00 O ATOM 81 CB GLU A 5 0.784 5.180 11.361 1.00 0.00 C ATOM 82 CG GLU A 5 0.882 5.071 12.890 1.00 0.00 C ATOM 83 CD GLU A 5 -0.193 4.111 13.402 1.00 0.00 C ATOM 84 OE1 GLU A 5 -1.338 4.525 13.484 1.00 0.00 O ATOM 85 OE2 GLU A 5 0.146 2.979 13.703 1.00 0.00 O ATOM 0 HA GLU A 5 1.189 3.047 11.360 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.346 6.047 11.015 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.254 5.335 11.067 1.00 0.00 H new ATOM 0 HG2 GLU A 5 1.871 4.713 13.177 1.00 0.00 H new ATOM 0 HG3 GLU A 5 0.754 6.053 13.344 1.00 0.00 H new ATOM 92 N GLU A 6 0.636 4.523 8.438 1.00 0.00 N ATOM 93 CA GLU A 6 -0.100 4.297 7.153 1.00 0.00 C ATOM 94 C GLU A 6 0.366 2.979 6.534 1.00 0.00 C ATOM 95 O GLU A 6 -0.411 2.236 5.968 1.00 0.00 O ATOM 96 CB GLU A 6 0.170 5.441 6.159 1.00 0.00 C ATOM 97 CG GLU A 6 -0.373 6.786 6.699 1.00 0.00 C ATOM 98 CD GLU A 6 -0.843 7.668 5.535 1.00 0.00 C ATOM 99 OE1 GLU A 6 -0.004 8.065 4.742 1.00 0.00 O ATOM 100 OE2 GLU A 6 -2.031 7.931 5.458 1.00 0.00 O ATOM 0 H GLU A 6 1.156 5.399 8.496 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.169 4.262 7.365 1.00 0.00 H new ATOM 0 HB2 GLU A 6 1.242 5.524 5.977 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.299 5.214 5.202 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -1.200 6.604 7.385 1.00 0.00 H new ATOM 0 HG3 GLU A 6 0.404 7.300 7.265 1.00 0.00 H new ATOM 107 N LEU A 7 1.631 2.683 6.642 1.00 0.00 N ATOM 108 CA LEU A 7 2.159 1.415 6.066 1.00 0.00 C ATOM 109 C LEU A 7 1.293 0.249 6.554 1.00 0.00 C ATOM 110 O LEU A 7 0.784 -0.532 5.774 1.00 0.00 O ATOM 111 CB LEU A 7 3.607 1.227 6.544 1.00 0.00 C ATOM 112 CG LEU A 7 4.106 -0.197 6.261 1.00 0.00 C ATOM 113 CD1 LEU A 7 3.929 -0.527 4.780 1.00 0.00 C ATOM 114 CD2 LEU A 7 5.591 -0.286 6.624 1.00 0.00 C ATOM 0 H LEU A 7 2.325 3.268 7.107 1.00 0.00 H new ATOM 0 HA LEU A 7 2.135 1.449 4.977 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.254 1.948 6.044 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.669 1.431 7.613 1.00 0.00 H new ATOM 0 HG LEU A 7 3.532 -0.907 6.856 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.285 -1.539 4.588 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.874 -0.457 4.515 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.501 0.180 4.179 1.00 0.00 H new ATOM 0 HD21 LEU A 7 5.954 -1.295 6.426 1.00 0.00 H new ATOM 0 HD22 LEU A 7 6.156 0.427 6.024 1.00 0.00 H new ATOM 0 HD23 LEU A 7 5.722 -0.054 7.681 1.00 0.00 H new ATOM 126 N ALA A 8 1.131 0.125 7.844 1.00 0.00 N ATOM 127 CA ALA A 8 0.309 -0.990 8.395 1.00 0.00 C ATOM 128 C ALA A 8 -1.080 -0.985 7.750 1.00 0.00 C ATOM 129 O ALA A 8 -1.686 -2.020 7.556 1.00 0.00 O ATOM 130 CB ALA A 8 0.167 -0.814 9.907 1.00 0.00 C ATOM 0 H ALA A 8 1.534 0.750 8.542 1.00 0.00 H new ATOM 0 HA ALA A 8 0.800 -1.939 8.178 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.434 -1.628 10.313 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.154 -0.826 10.369 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.321 0.138 10.118 1.00 0.00 H new ATOM 136 N ALA A 9 -1.593 0.168 7.425 1.00 0.00 N ATOM 137 CA ALA A 9 -2.948 0.234 6.804 1.00 0.00 C ATOM 138 C ALA A 9 -2.898 -0.317 5.375 1.00 0.00 C ATOM 139 O ALA A 9 -3.850 -0.898 4.893 1.00 0.00 O ATOM 140 CB ALA A 9 -3.422 1.688 6.772 1.00 0.00 C ATOM 0 H ALA A 9 -1.134 1.069 7.562 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.641 -0.366 7.394 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.412 1.738 6.319 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.468 2.078 7.789 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.724 2.285 6.186 1.00 0.00 H new ATOM 146 N ALA A 10 -1.801 -0.136 4.692 1.00 0.00 N ATOM 147 CA ALA A 10 -1.704 -0.648 3.295 1.00 0.00 C ATOM 148 C ALA A 10 -1.630 -2.177 3.304 1.00 0.00 C ATOM 149 O ALA A 10 -2.263 -2.846 2.508 1.00 0.00 O ATOM 150 CB ALA A 10 -0.445 -0.082 2.634 1.00 0.00 C ATOM 0 H ALA A 10 -0.970 0.343 5.039 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.586 -0.335 2.736 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.372 -0.455 1.612 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.499 1.007 2.620 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.434 -0.394 3.198 1.00 0.00 H new ATOM 156 N ARG A 11 -0.864 -2.739 4.199 1.00 0.00 N ATOM 157 CA ARG A 11 -0.755 -4.222 4.254 1.00 0.00 C ATOM 158 C ARG A 11 -2.145 -4.814 4.490 1.00 0.00 C ATOM 159 O ARG A 11 -2.490 -5.853 3.964 1.00 0.00 O ATOM 160 CB ARG A 11 0.169 -4.630 5.403 1.00 0.00 C ATOM 161 CG ARG A 11 1.616 -4.300 5.037 1.00 0.00 C ATOM 162 CD ARG A 11 2.541 -4.716 6.181 1.00 0.00 C ATOM 163 NE ARG A 11 3.960 -4.525 5.767 1.00 0.00 N ATOM 164 CZ ARG A 11 4.907 -4.531 6.664 1.00 0.00 C ATOM 165 NH1 ARG A 11 4.612 -4.702 7.924 1.00 0.00 N ATOM 166 NH2 ARG A 11 6.150 -4.364 6.302 1.00 0.00 N ATOM 0 H ARG A 11 -0.311 -2.236 4.892 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.346 -4.593 3.314 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.115 -4.106 6.315 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.068 -5.697 5.604 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.898 -4.819 4.121 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.718 -3.232 4.843 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.327 -4.122 7.070 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.365 -5.759 6.444 1.00 0.00 H new ATOM 0 HE ARG A 11 4.190 -4.390 4.783 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.641 -4.831 8.207 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.353 -4.707 8.625 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.381 -4.229 5.318 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.890 -4.369 7.003 1.00 0.00 H new ATOM 180 N ALA A 12 -2.944 -4.154 5.283 1.00 0.00 N ATOM 181 CA ALA A 12 -4.313 -4.667 5.560 1.00 0.00 C ATOM 182 C ALA A 12 -5.111 -4.715 4.257 1.00 0.00 C ATOM 183 O ALA A 12 -5.849 -5.646 4.005 1.00 0.00 O ATOM 184 CB ALA A 12 -5.014 -3.738 6.555 1.00 0.00 C ATOM 0 H ALA A 12 -2.706 -3.280 5.751 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.248 -5.669 5.983 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.017 -4.113 6.758 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.444 -3.703 7.484 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.080 -2.736 6.132 1.00 0.00 H new ATOM 190 N ALA A 13 -4.969 -3.719 3.424 1.00 0.00 N ATOM 191 CA ALA A 13 -5.722 -3.719 2.140 1.00 0.00 C ATOM 192 C ALA A 13 -5.401 -5.004 1.368 1.00 0.00 C ATOM 193 O ALA A 13 -6.253 -5.579 0.719 1.00 0.00 O ATOM 194 CB ALA A 13 -5.333 -2.486 1.312 1.00 0.00 C ATOM 0 H ALA A 13 -4.367 -2.910 3.577 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.793 -3.680 2.339 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -5.886 -2.489 0.373 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.573 -1.582 1.871 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.263 -2.511 1.103 1.00 0.00 H new ATOM 200 N LEU A 14 -4.179 -5.468 1.442 1.00 0.00 N ATOM 201 CA LEU A 14 -3.816 -6.725 0.720 1.00 0.00 C ATOM 202 C LEU A 14 -4.601 -7.891 1.334 1.00 0.00 C ATOM 203 O LEU A 14 -4.985 -8.822 0.653 1.00 0.00 O ATOM 204 CB LEU A 14 -2.294 -6.967 0.848 1.00 0.00 C ATOM 205 CG LEU A 14 -1.915 -8.405 0.446 1.00 0.00 C ATOM 206 CD1 LEU A 14 -2.319 -8.670 -1.005 1.00 0.00 C ATOM 207 CD2 LEU A 14 -0.400 -8.574 0.581 1.00 0.00 C ATOM 0 H LEU A 14 -3.421 -5.033 1.968 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.067 -6.642 -0.337 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.758 -6.258 0.217 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.980 -6.780 1.875 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.435 -9.109 1.096 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.046 -9.689 -1.278 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.396 -8.541 -1.112 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.803 -7.968 -1.660 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.121 -9.589 0.299 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.105 -7.863 -0.073 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.104 -8.390 1.614 1.00 0.00 H new ATOM 219 N HIS A 15 -4.834 -7.851 2.619 1.00 0.00 N ATOM 220 CA HIS A 15 -5.580 -8.956 3.282 1.00 0.00 C ATOM 221 C HIS A 15 -7.067 -8.861 2.983 1.00 0.00 C ATOM 222 O HIS A 15 -7.728 -9.857 2.784 1.00 0.00 O ATOM 223 CB HIS A 15 -5.362 -8.876 4.794 1.00 0.00 C ATOM 224 CG HIS A 15 -5.949 -10.096 5.450 1.00 0.00 C ATOM 225 ND1 HIS A 15 -5.310 -11.326 5.428 1.00 0.00 N ATOM 226 CD2 HIS A 15 -7.113 -10.290 6.151 1.00 0.00 C ATOM 227 CE1 HIS A 15 -6.088 -12.198 6.096 1.00 0.00 C ATOM 228 NE2 HIS A 15 -7.199 -11.618 6.558 1.00 0.00 N ATOM 0 H HIS A 15 -4.538 -7.097 3.239 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.209 -9.906 2.898 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -4.297 -8.808 5.016 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -5.829 -7.975 5.192 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -7.850 -9.528 6.356 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -5.844 -13.240 6.241 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -7.949 -12.055 7.094 1.00 0.00 H new ATOM 236 N ASP A 16 -7.618 -7.686 2.979 1.00 0.00 N ATOM 237 CA ASP A 16 -9.077 -7.573 2.732 1.00 0.00 C ATOM 238 C ASP A 16 -9.415 -7.746 1.245 1.00 0.00 C ATOM 239 O ASP A 16 -10.473 -8.236 0.904 1.00 0.00 O ATOM 240 CB ASP A 16 -9.572 -6.208 3.212 1.00 0.00 C ATOM 241 CG ASP A 16 -11.097 -6.158 3.117 1.00 0.00 C ATOM 242 OD1 ASP A 16 -11.727 -7.115 3.535 1.00 0.00 O ATOM 243 OD2 ASP A 16 -11.608 -5.163 2.629 1.00 0.00 O ATOM 0 H ASP A 16 -7.128 -6.805 3.134 1.00 0.00 H new ATOM 0 HA ASP A 16 -9.574 -8.370 3.285 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -9.255 -6.035 4.240 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -9.133 -5.416 2.606 1.00 0.00 H new ATOM 248 N LEU A 17 -8.554 -7.336 0.353 1.00 0.00 N ATOM 249 CA LEU A 17 -8.888 -7.477 -1.101 1.00 0.00 C ATOM 250 C LEU A 17 -8.714 -8.928 -1.565 1.00 0.00 C ATOM 251 O LEU A 17 -9.364 -9.357 -2.498 1.00 0.00 O ATOM 252 CB LEU A 17 -7.991 -6.569 -1.960 1.00 0.00 C ATOM 253 CG LEU A 17 -8.345 -5.088 -1.745 1.00 0.00 C ATOM 254 CD1 LEU A 17 -7.372 -4.226 -2.558 1.00 0.00 C ATOM 255 CD2 LEU A 17 -9.790 -4.804 -2.212 1.00 0.00 C ATOM 0 H LEU A 17 -7.648 -6.916 0.559 1.00 0.00 H new ATOM 0 HA LEU A 17 -9.929 -7.180 -1.225 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -6.945 -6.738 -1.705 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -8.108 -6.826 -3.013 1.00 0.00 H new ATOM 0 HG LEU A 17 -8.268 -4.851 -0.684 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.612 -3.172 -2.414 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.352 -4.415 -2.223 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.459 -4.477 -3.615 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.024 -3.751 -2.053 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.883 -5.040 -3.272 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -10.485 -5.420 -1.641 1.00 0.00 H new ATOM 267 N MET A 18 -7.844 -9.688 -0.945 1.00 0.00 N ATOM 268 CA MET A 18 -7.635 -11.108 -1.383 1.00 0.00 C ATOM 269 C MET A 18 -8.346 -12.071 -0.429 1.00 0.00 C ATOM 270 O MET A 18 -8.293 -13.272 -0.603 1.00 0.00 O ATOM 271 CB MET A 18 -6.129 -11.405 -1.412 1.00 0.00 C ATOM 272 CG MET A 18 -5.883 -12.905 -1.619 1.00 0.00 C ATOM 273 SD MET A 18 -4.233 -13.149 -2.323 1.00 0.00 S ATOM 274 CE MET A 18 -4.699 -12.962 -4.061 1.00 0.00 C ATOM 0 H MET A 18 -7.270 -9.389 -0.156 1.00 0.00 H new ATOM 0 HA MET A 18 -8.054 -11.246 -2.380 1.00 0.00 H new ATOM 0 HB2 MET A 18 -5.656 -10.838 -2.214 1.00 0.00 H new ATOM 0 HB3 MET A 18 -5.670 -11.080 -0.478 1.00 0.00 H new ATOM 0 HG2 MET A 18 -5.968 -13.434 -0.669 1.00 0.00 H new ATOM 0 HG3 MET A 18 -6.640 -13.321 -2.284 1.00 0.00 H new ATOM 0 HE1 MET A 18 -3.816 -13.077 -4.689 1.00 0.00 H new ATOM 0 HE2 MET A 18 -5.434 -13.723 -4.325 1.00 0.00 H new ATOM 0 HE3 MET A 18 -5.129 -11.973 -4.218 1.00 0.00 H new ATOM 284 N THR A 19 -9.016 -11.561 0.574 1.00 0.00 N ATOM 285 CA THR A 19 -9.734 -12.458 1.534 1.00 0.00 C ATOM 286 C THR A 19 -11.229 -12.496 1.196 1.00 0.00 C ATOM 287 O THR A 19 -11.922 -13.435 1.538 1.00 0.00 O ATOM 288 CB THR A 19 -9.545 -11.933 2.960 1.00 0.00 C ATOM 289 OG1 THR A 19 -8.184 -12.083 3.338 1.00 0.00 O ATOM 290 CG2 THR A 19 -10.427 -12.728 3.919 1.00 0.00 C ATOM 0 H THR A 19 -9.097 -10.563 0.770 1.00 0.00 H new ATOM 0 HA THR A 19 -9.325 -13.466 1.458 1.00 0.00 H new ATOM 0 HB THR A 19 -9.824 -10.880 3.000 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.784 -11.199 3.476 1.00 0.00 H new ATOM 0 HG21 THR A 19 -10.291 -12.353 4.934 1.00 0.00 H new ATOM 0 HG22 THR A 19 -11.472 -12.618 3.628 1.00 0.00 H new ATOM 0 HG23 THR A 19 -10.149 -13.781 3.881 1.00 0.00 H new ATOM 298 N GLY A 20 -11.739 -11.493 0.533 1.00 0.00 N ATOM 299 CA GLY A 20 -13.193 -11.503 0.191 1.00 0.00 C ATOM 300 C GLY A 20 -13.625 -10.134 -0.340 1.00 0.00 C ATOM 301 O GLY A 20 -13.832 -9.961 -1.525 1.00 0.00 O ATOM 0 H GLY A 20 -11.219 -10.675 0.216 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -13.392 -12.270 -0.558 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.779 -11.759 1.074 1.00 0.00 H new ATOM 305 N LYS A 21 -13.774 -9.165 0.526 1.00 0.00 N ATOM 306 CA LYS A 21 -14.207 -7.807 0.071 1.00 0.00 C ATOM 307 C LYS A 21 -13.435 -7.409 -1.190 1.00 0.00 C ATOM 308 O LYS A 21 -12.231 -7.536 -1.258 1.00 0.00 O ATOM 309 CB LYS A 21 -13.941 -6.786 1.179 1.00 0.00 C ATOM 310 CG LYS A 21 -14.477 -7.322 2.512 1.00 0.00 C ATOM 311 CD LYS A 21 -14.604 -6.174 3.516 1.00 0.00 C ATOM 312 CE LYS A 21 -15.174 -6.707 4.832 1.00 0.00 C ATOM 313 NZ LYS A 21 -16.558 -7.210 4.605 1.00 0.00 N ATOM 0 H LYS A 21 -13.615 -9.254 1.530 1.00 0.00 H new ATOM 0 HA LYS A 21 -15.273 -7.829 -0.155 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.872 -6.590 1.258 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -14.422 -5.838 0.937 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -15.447 -7.795 2.361 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -13.807 -8.087 2.903 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -13.629 -5.718 3.688 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -15.254 -5.396 3.115 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -14.543 -7.508 5.216 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -15.181 -5.918 5.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -17.070 -7.237 5.510 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -17.054 -6.577 3.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -16.517 -8.167 4.201 1.00 0.00 H new ATOM 327 N ARG A 22 -14.129 -6.942 -2.194 1.00 0.00 N ATOM 328 CA ARG A 22 -13.451 -6.547 -3.466 1.00 0.00 C ATOM 329 C ARG A 22 -13.113 -5.052 -3.442 1.00 0.00 C ATOM 330 O ARG A 22 -12.347 -4.574 -4.256 1.00 0.00 O ATOM 331 CB ARG A 22 -14.395 -6.829 -4.650 1.00 0.00 C ATOM 332 CG ARG A 22 -15.861 -6.533 -4.252 1.00 0.00 C ATOM 333 CD ARG A 22 -16.543 -7.808 -3.737 1.00 0.00 C ATOM 334 NE ARG A 22 -17.803 -7.445 -3.031 1.00 0.00 N ATOM 335 CZ ARG A 22 -18.695 -8.363 -2.777 1.00 0.00 C ATOM 336 NH1 ARG A 22 -18.481 -9.598 -3.138 1.00 0.00 N ATOM 337 NH2 ARG A 22 -19.801 -8.046 -2.161 1.00 0.00 N ATOM 0 H ARG A 22 -15.141 -6.816 -2.189 1.00 0.00 H new ATOM 0 HA ARG A 22 -12.531 -7.121 -3.573 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -14.112 -6.214 -5.504 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -14.299 -7.869 -4.961 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -15.887 -5.762 -3.482 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -16.406 -6.143 -5.111 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -16.759 -8.479 -4.568 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.876 -8.343 -3.061 1.00 0.00 H new ATOM 0 HE ARG A 22 -17.969 -6.480 -2.746 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -17.616 -9.846 -3.619 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -19.178 -10.315 -2.939 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -19.968 -7.080 -1.878 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -20.498 -8.764 -1.963 1.00 0.00 H new ATOM 351 N VAL A 23 -13.703 -4.306 -2.538 1.00 0.00 N ATOM 352 CA VAL A 23 -13.448 -2.824 -2.481 1.00 0.00 C ATOM 353 C VAL A 23 -12.719 -2.443 -1.181 1.00 0.00 C ATOM 354 O VAL A 23 -12.933 -3.028 -0.137 1.00 0.00 O ATOM 355 CB VAL A 23 -14.806 -2.092 -2.579 1.00 0.00 C ATOM 356 CG1 VAL A 23 -15.496 -2.022 -1.210 1.00 0.00 C ATOM 357 CG2 VAL A 23 -14.591 -0.670 -3.106 1.00 0.00 C ATOM 0 H VAL A 23 -14.352 -4.657 -1.834 1.00 0.00 H new ATOM 0 HA VAL A 23 -12.807 -2.530 -3.312 1.00 0.00 H new ATOM 0 HB VAL A 23 -15.443 -2.652 -3.263 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -16.449 -1.502 -1.309 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -15.671 -3.032 -0.838 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -14.859 -1.482 -0.509 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -15.551 -0.158 -3.173 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -13.936 -0.125 -2.426 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -14.133 -0.714 -4.094 1.00 0.00 H new ATOM 367 N ALA A 24 -11.865 -1.452 -1.249 1.00 0.00 N ATOM 368 CA ALA A 24 -11.116 -0.998 -0.038 1.00 0.00 C ATOM 369 C ALA A 24 -10.787 0.492 -0.189 1.00 0.00 C ATOM 370 O ALA A 24 -10.393 0.940 -1.247 1.00 0.00 O ATOM 371 CB ALA A 24 -9.815 -1.797 0.098 1.00 0.00 C ATOM 0 H ALA A 24 -11.653 -0.933 -2.101 1.00 0.00 H new ATOM 0 HA ALA A 24 -11.726 -1.157 0.851 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -9.273 -1.462 0.982 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -10.048 -2.857 0.195 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.198 -1.641 -0.787 1.00 0.00 H new ATOM 377 N THR A 25 -10.957 1.264 0.857 1.00 0.00 N ATOM 378 CA THR A 25 -10.670 2.736 0.783 1.00 0.00 C ATOM 379 C THR A 25 -9.404 3.064 1.588 1.00 0.00 C ATOM 380 O THR A 25 -9.047 2.362 2.513 1.00 0.00 O ATOM 381 CB THR A 25 -11.852 3.506 1.383 1.00 0.00 C ATOM 382 OG1 THR A 25 -12.257 2.879 2.592 1.00 0.00 O ATOM 383 CG2 THR A 25 -13.021 3.516 0.397 1.00 0.00 C ATOM 0 H THR A 25 -11.284 0.937 1.766 1.00 0.00 H new ATOM 0 HA THR A 25 -10.521 3.021 -0.258 1.00 0.00 H new ATOM 0 HB THR A 25 -11.547 4.533 1.586 1.00 0.00 H new ATOM 0 HG1 THR A 25 -13.012 3.370 2.979 1.00 0.00 H new ATOM 0 HG21 THR A 25 -13.857 4.065 0.830 1.00 0.00 H new ATOM 0 HG22 THR A 25 -12.711 3.999 -0.530 1.00 0.00 H new ATOM 0 HG23 THR A 25 -13.329 2.492 0.187 1.00 0.00 H new ATOM 391 N VAL A 26 -8.737 4.144 1.256 1.00 0.00 N ATOM 392 CA VAL A 26 -7.507 4.545 2.013 1.00 0.00 C ATOM 393 C VAL A 26 -7.476 6.069 2.137 1.00 0.00 C ATOM 394 O VAL A 26 -7.717 6.784 1.184 1.00 0.00 O ATOM 395 CB VAL A 26 -6.248 4.071 1.268 1.00 0.00 C ATOM 396 CG1 VAL A 26 -5.044 4.109 2.214 1.00 0.00 C ATOM 397 CG2 VAL A 26 -6.458 2.643 0.769 1.00 0.00 C ATOM 0 H VAL A 26 -8.992 4.768 0.490 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.527 4.087 3.002 1.00 0.00 H new ATOM 0 HB VAL A 26 -6.062 4.730 0.420 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.153 3.773 1.683 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.892 5.128 2.568 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.229 3.453 3.065 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.566 2.307 0.241 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -6.647 1.985 1.617 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -7.312 2.616 0.092 1.00 0.00 H new ATOM 529 N GLU A 34 -10.249 4.250 -4.293 1.00 0.00 N ATOM 530 CA GLU A 34 -10.716 2.829 -4.253 1.00 0.00 C ATOM 531 C GLU A 34 -9.768 1.927 -5.057 1.00 0.00 C ATOM 532 O GLU A 34 -9.092 2.362 -5.968 1.00 0.00 O ATOM 533 CB GLU A 34 -12.126 2.746 -4.855 1.00 0.00 C ATOM 534 CG GLU A 34 -12.956 3.953 -4.402 1.00 0.00 C ATOM 535 CD GLU A 34 -12.571 5.189 -5.222 1.00 0.00 C ATOM 536 OE1 GLU A 34 -11.744 5.056 -6.107 1.00 0.00 O ATOM 537 OE2 GLU A 34 -13.112 6.248 -4.948 1.00 0.00 O ATOM 0 HA GLU A 34 -10.728 2.490 -3.217 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -12.066 2.722 -5.943 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -12.611 1.821 -4.542 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -14.018 3.741 -4.524 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -12.789 4.143 -3.342 1.00 0.00 H new ATOM 544 N PHE A 35 -9.735 0.665 -4.719 1.00 0.00 N ATOM 545 CA PHE A 35 -8.861 -0.313 -5.437 1.00 0.00 C ATOM 546 C PHE A 35 -9.635 -1.624 -5.585 1.00 0.00 C ATOM 547 O PHE A 35 -10.278 -2.079 -4.659 1.00 0.00 O ATOM 548 CB PHE A 35 -7.600 -0.561 -4.605 1.00 0.00 C ATOM 549 CG PHE A 35 -6.594 0.548 -4.833 1.00 0.00 C ATOM 550 CD1 PHE A 35 -6.018 0.714 -6.095 1.00 0.00 C ATOM 551 CD2 PHE A 35 -6.222 1.393 -3.779 1.00 0.00 C ATOM 552 CE1 PHE A 35 -5.074 1.725 -6.310 1.00 0.00 C ATOM 553 CE2 PHE A 35 -5.274 2.402 -3.992 1.00 0.00 C ATOM 554 CZ PHE A 35 -4.701 2.568 -5.258 1.00 0.00 C ATOM 0 H PHE A 35 -10.287 0.262 -3.962 1.00 0.00 H new ATOM 0 HA PHE A 35 -8.579 0.073 -6.417 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -7.859 -0.615 -3.547 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.161 -1.521 -4.875 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.302 0.061 -6.907 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.666 1.266 -2.803 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -4.634 1.854 -7.288 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -4.985 3.052 -3.179 1.00 0.00 H new ATOM 0 HZ PHE A 35 -3.971 3.347 -5.423 1.00 0.00 H new ATOM 564 N THR A 36 -9.578 -2.235 -6.742 1.00 0.00 N ATOM 565 CA THR A 36 -10.307 -3.525 -6.964 1.00 0.00 C ATOM 566 C THR A 36 -9.298 -4.627 -7.280 1.00 0.00 C ATOM 567 O THR A 36 -8.226 -4.374 -7.793 1.00 0.00 O ATOM 568 CB THR A 36 -11.270 -3.364 -8.145 1.00 0.00 C ATOM 569 OG1 THR A 36 -10.611 -2.678 -9.200 1.00 0.00 O ATOM 570 CG2 THR A 36 -12.494 -2.566 -7.698 1.00 0.00 C ATOM 0 H THR A 36 -9.055 -1.894 -7.549 1.00 0.00 H new ATOM 0 HA THR A 36 -10.868 -3.789 -6.067 1.00 0.00 H new ATOM 0 HB THR A 36 -11.588 -4.346 -8.495 1.00 0.00 H new ATOM 0 HG1 THR A 36 -10.524 -3.273 -9.974 1.00 0.00 H new ATOM 0 HG21 THR A 36 -13.180 -2.451 -8.537 1.00 0.00 H new ATOM 0 HG22 THR A 36 -12.997 -3.095 -6.888 1.00 0.00 H new ATOM 0 HG23 THR A 36 -12.180 -1.582 -7.349 1.00 0.00 H new ATOM 578 N ALA A 37 -9.633 -5.848 -6.974 1.00 0.00 N ATOM 579 CA ALA A 37 -8.692 -6.969 -7.252 1.00 0.00 C ATOM 580 C ALA A 37 -8.108 -6.849 -8.668 1.00 0.00 C ATOM 581 O ALA A 37 -7.108 -7.462 -8.981 1.00 0.00 O ATOM 582 CB ALA A 37 -9.438 -8.299 -7.122 1.00 0.00 C ATOM 0 H ALA A 37 -10.517 -6.119 -6.544 1.00 0.00 H new ATOM 0 HA ALA A 37 -7.874 -6.926 -6.533 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -8.753 -9.122 -7.325 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -9.834 -8.397 -6.111 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -10.260 -8.327 -7.837 1.00 0.00 H new ATOM 588 N THR A 38 -8.720 -6.082 -9.533 1.00 0.00 N ATOM 589 CA THR A 38 -8.186 -5.958 -10.918 1.00 0.00 C ATOM 590 C THR A 38 -6.872 -5.168 -10.911 1.00 0.00 C ATOM 591 O THR A 38 -6.067 -5.302 -11.811 1.00 0.00 O ATOM 592 CB THR A 38 -9.216 -5.238 -11.801 1.00 0.00 C ATOM 593 OG1 THR A 38 -9.798 -4.170 -11.065 1.00 0.00 O ATOM 594 CG2 THR A 38 -10.312 -6.219 -12.229 1.00 0.00 C ATOM 0 H THR A 38 -9.562 -5.540 -9.340 1.00 0.00 H new ATOM 0 HA THR A 38 -7.996 -6.955 -11.316 1.00 0.00 H new ATOM 0 HB THR A 38 -8.720 -4.847 -12.689 1.00 0.00 H new ATOM 0 HG1 THR A 38 -10.345 -3.620 -11.664 1.00 0.00 H new ATOM 0 HG21 THR A 38 -11.039 -5.702 -12.855 1.00 0.00 H new ATOM 0 HG22 THR A 38 -9.867 -7.039 -12.792 1.00 0.00 H new ATOM 0 HG23 THR A 38 -10.811 -6.615 -11.345 1.00 0.00 H new ATOM 602 N SER A 39 -6.642 -4.341 -9.910 1.00 0.00 N ATOM 603 CA SER A 39 -5.370 -3.542 -9.866 1.00 0.00 C ATOM 604 C SER A 39 -4.486 -4.027 -8.711 1.00 0.00 C ATOM 605 O SER A 39 -3.560 -3.357 -8.305 1.00 0.00 O ATOM 606 CB SER A 39 -5.709 -2.065 -9.670 1.00 0.00 C ATOM 607 OG SER A 39 -6.363 -1.893 -8.419 1.00 0.00 O ATOM 0 H SER A 39 -7.277 -4.187 -9.127 1.00 0.00 H new ATOM 0 HA SER A 39 -4.829 -3.672 -10.803 1.00 0.00 H new ATOM 0 HB2 SER A 39 -4.800 -1.464 -9.703 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.351 -1.717 -10.479 1.00 0.00 H new ATOM 0 HG SER A 39 -6.980 -1.133 -8.474 1.00 0.00 H new ATOM 613 N VAL A 40 -4.758 -5.189 -8.184 1.00 0.00 N ATOM 614 CA VAL A 40 -3.926 -5.717 -7.061 1.00 0.00 C ATOM 615 C VAL A 40 -2.436 -5.620 -7.435 1.00 0.00 C ATOM 616 O VAL A 40 -1.562 -5.781 -6.600 1.00 0.00 O ATOM 617 CB VAL A 40 -4.335 -7.182 -6.779 1.00 0.00 C ATOM 618 CG1 VAL A 40 -3.911 -8.095 -7.934 1.00 0.00 C ATOM 619 CG2 VAL A 40 -3.688 -7.684 -5.482 1.00 0.00 C ATOM 0 H VAL A 40 -5.521 -5.798 -8.481 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.089 -5.128 -6.159 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.420 -7.209 -6.677 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -4.208 -9.121 -7.715 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -4.394 -7.766 -8.854 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.829 -8.049 -8.056 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -3.988 -8.716 -5.301 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.603 -7.632 -5.573 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -4.012 -7.061 -4.649 1.00 0.00 H new ATOM 629 N SER A 41 -2.138 -5.349 -8.682 1.00 0.00 N ATOM 630 CA SER A 41 -0.709 -5.248 -9.104 1.00 0.00 C ATOM 631 C SER A 41 -0.169 -3.837 -8.849 1.00 0.00 C ATOM 632 O SER A 41 0.858 -3.663 -8.220 1.00 0.00 O ATOM 633 CB SER A 41 -0.604 -5.563 -10.597 1.00 0.00 C ATOM 634 OG SER A 41 -1.135 -6.858 -10.843 1.00 0.00 O ATOM 0 H SER A 41 -2.821 -5.194 -9.423 1.00 0.00 H new ATOM 0 HA SER A 41 -0.120 -5.959 -8.525 1.00 0.00 H new ATOM 0 HB2 SER A 41 -1.149 -4.818 -11.177 1.00 0.00 H new ATOM 0 HB3 SER A 41 0.437 -5.517 -10.918 1.00 0.00 H new ATOM 0 HG SER A 41 -1.071 -7.062 -11.799 1.00 0.00 H new ATOM 640 N ASP A 42 -0.835 -2.823 -9.333 1.00 0.00 N ATOM 641 CA ASP A 42 -0.320 -1.444 -9.106 1.00 0.00 C ATOM 642 C ASP A 42 -0.234 -1.176 -7.603 1.00 0.00 C ATOM 643 O ASP A 42 0.541 -0.354 -7.158 1.00 0.00 O ATOM 644 CB ASP A 42 -1.228 -0.411 -9.785 1.00 0.00 C ATOM 645 CG ASP A 42 -2.565 -0.309 -9.047 1.00 0.00 C ATOM 646 OD1 ASP A 42 -2.814 -1.136 -8.189 1.00 0.00 O ATOM 647 OD2 ASP A 42 -3.320 0.598 -9.357 1.00 0.00 O ATOM 0 H ASP A 42 -1.701 -2.888 -9.868 1.00 0.00 H new ATOM 0 HA ASP A 42 0.675 -1.357 -9.544 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -0.737 0.562 -9.797 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -1.399 -0.695 -10.823 1.00 0.00 H new ATOM 652 N LEU A 43 -1.004 -1.876 -6.809 1.00 0.00 N ATOM 653 CA LEU A 43 -0.923 -1.656 -5.341 1.00 0.00 C ATOM 654 C LEU A 43 0.363 -2.312 -4.832 1.00 0.00 C ATOM 655 O LEU A 43 1.061 -1.768 -4.000 1.00 0.00 O ATOM 656 CB LEU A 43 -2.142 -2.279 -4.649 1.00 0.00 C ATOM 657 CG LEU A 43 -2.124 -1.965 -3.134 1.00 0.00 C ATOM 658 CD1 LEU A 43 -2.801 -0.615 -2.862 1.00 0.00 C ATOM 659 CD2 LEU A 43 -2.874 -3.066 -2.371 1.00 0.00 C ATOM 0 H LEU A 43 -1.676 -2.581 -7.112 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.913 -0.589 -5.120 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -3.058 -1.893 -5.096 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -2.143 -3.358 -4.803 1.00 0.00 H new ATOM 0 HG LEU A 43 -1.088 -1.921 -2.798 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -2.781 -0.407 -1.792 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -2.269 0.173 -3.395 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.835 -0.651 -3.205 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -2.860 -2.843 -1.304 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -3.906 -3.112 -2.719 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.389 -4.026 -2.547 1.00 0.00 H new ATOM 671 N LYS A 44 0.690 -3.477 -5.333 1.00 0.00 N ATOM 672 CA LYS A 44 1.939 -4.153 -4.876 1.00 0.00 C ATOM 673 C LYS A 44 3.108 -3.162 -4.988 1.00 0.00 C ATOM 674 O LYS A 44 4.003 -3.148 -4.165 1.00 0.00 O ATOM 675 CB LYS A 44 2.213 -5.385 -5.771 1.00 0.00 C ATOM 676 CG LYS A 44 1.672 -6.661 -5.113 1.00 0.00 C ATOM 677 CD LYS A 44 1.990 -7.865 -6.008 1.00 0.00 C ATOM 678 CE LYS A 44 1.841 -9.161 -5.208 1.00 0.00 C ATOM 679 NZ LYS A 44 2.296 -10.310 -6.041 1.00 0.00 N ATOM 0 H LYS A 44 0.150 -3.985 -6.033 1.00 0.00 H new ATOM 0 HA LYS A 44 1.830 -4.479 -3.842 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.745 -5.245 -6.745 1.00 0.00 H new ATOM 0 HB3 LYS A 44 3.285 -5.485 -5.944 1.00 0.00 H new ATOM 0 HG2 LYS A 44 2.121 -6.796 -4.129 1.00 0.00 H new ATOM 0 HG3 LYS A 44 0.596 -6.579 -4.963 1.00 0.00 H new ATOM 0 HD2 LYS A 44 1.319 -7.878 -6.867 1.00 0.00 H new ATOM 0 HD3 LYS A 44 3.005 -7.782 -6.397 1.00 0.00 H new ATOM 0 HE2 LYS A 44 2.429 -9.106 -4.292 1.00 0.00 H new ATOM 0 HE3 LYS A 44 0.802 -9.301 -4.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 2.196 -11.192 -5.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 1.717 -10.365 -6.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 3.294 -10.176 -6.303 1.00 0.00 H new ATOM 693 N LYS A 45 3.111 -2.340 -6.002 1.00 0.00 N ATOM 694 CA LYS A 45 4.231 -1.365 -6.162 1.00 0.00 C ATOM 695 C LYS A 45 4.089 -0.238 -5.134 1.00 0.00 C ATOM 696 O LYS A 45 5.039 0.136 -4.479 1.00 0.00 O ATOM 697 CB LYS A 45 4.199 -0.780 -7.585 1.00 0.00 C ATOM 698 CG LYS A 45 4.934 -1.716 -8.549 1.00 0.00 C ATOM 699 CD LYS A 45 4.212 -3.061 -8.618 1.00 0.00 C ATOM 700 CE LYS A 45 4.822 -3.910 -9.734 1.00 0.00 C ATOM 701 NZ LYS A 45 6.303 -3.955 -9.569 1.00 0.00 N ATOM 0 H LYS A 45 2.391 -2.300 -6.724 1.00 0.00 H new ATOM 0 HA LYS A 45 5.181 -1.874 -6.001 1.00 0.00 H new ATOM 0 HB2 LYS A 45 3.167 -0.646 -7.910 1.00 0.00 H new ATOM 0 HB3 LYS A 45 4.666 0.205 -7.593 1.00 0.00 H new ATOM 0 HG2 LYS A 45 4.981 -1.267 -9.541 1.00 0.00 H new ATOM 0 HG3 LYS A 45 5.962 -1.861 -8.216 1.00 0.00 H new ATOM 0 HD2 LYS A 45 4.296 -3.581 -7.664 1.00 0.00 H new ATOM 0 HD3 LYS A 45 3.149 -2.906 -8.804 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.411 -4.919 -9.704 1.00 0.00 H new ATOM 0 HE3 LYS A 45 4.566 -3.490 -10.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 6.685 -4.771 -10.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 6.721 -3.080 -9.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 6.537 -4.045 -8.560 1.00 0.00 H new ATOM 715 N TYR A 46 2.914 0.300 -4.984 1.00 0.00 N ATOM 716 CA TYR A 46 2.717 1.396 -3.994 1.00 0.00 C ATOM 717 C TYR A 46 3.278 0.950 -2.643 1.00 0.00 C ATOM 718 O TYR A 46 3.685 1.757 -1.827 1.00 0.00 O ATOM 719 CB TYR A 46 1.219 1.682 -3.872 1.00 0.00 C ATOM 720 CG TYR A 46 0.961 2.862 -2.955 1.00 0.00 C ATOM 721 CD1 TYR A 46 1.461 4.131 -3.279 1.00 0.00 C ATOM 722 CD2 TYR A 46 0.203 2.690 -1.785 1.00 0.00 C ATOM 723 CE1 TYR A 46 1.208 5.220 -2.437 1.00 0.00 C ATOM 724 CE2 TYR A 46 -0.051 3.782 -0.945 1.00 0.00 C ATOM 725 CZ TYR A 46 0.453 5.046 -1.271 1.00 0.00 C ATOM 726 OH TYR A 46 0.204 6.122 -0.443 1.00 0.00 O ATOM 0 H TYR A 46 2.079 0.029 -5.504 1.00 0.00 H new ATOM 0 HA TYR A 46 3.234 2.300 -4.315 1.00 0.00 H new ATOM 0 HB2 TYR A 46 0.803 1.887 -4.859 1.00 0.00 H new ATOM 0 HB3 TYR A 46 0.707 0.800 -3.487 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.042 4.268 -4.179 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -0.185 1.714 -1.533 1.00 0.00 H new ATOM 0 HE1 TYR A 46 1.596 6.196 -2.687 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -0.635 3.648 -0.047 1.00 0.00 H new ATOM 0 HH TYR A 46 -0.335 5.829 0.321 1.00 0.00 H new ATOM 736 N ILE A 47 3.313 -0.335 -2.404 1.00 0.00 N ATOM 737 CA ILE A 47 3.855 -0.836 -1.107 1.00 0.00 C ATOM 738 C ILE A 47 5.383 -0.833 -1.169 1.00 0.00 C ATOM 739 O ILE A 47 6.055 -0.570 -0.191 1.00 0.00 O ATOM 740 CB ILE A 47 3.342 -2.258 -0.841 1.00 0.00 C ATOM 741 CG1 ILE A 47 1.831 -2.211 -0.575 1.00 0.00 C ATOM 742 CG2 ILE A 47 4.051 -2.838 0.389 1.00 0.00 C ATOM 743 CD1 ILE A 47 1.270 -3.634 -0.550 1.00 0.00 C ATOM 0 H ILE A 47 2.991 -1.057 -3.049 1.00 0.00 H new ATOM 0 HA ILE A 47 3.523 -0.188 -0.296 1.00 0.00 H new ATOM 0 HB ILE A 47 3.545 -2.885 -1.709 1.00 0.00 H new ATOM 0 HG12 ILE A 47 1.634 -1.715 0.375 1.00 0.00 H new ATOM 0 HG13 ILE A 47 1.333 -1.627 -1.349 1.00 0.00 H new ATOM 0 HG21 ILE A 47 3.686 -3.848 0.577 1.00 0.00 H new ATOM 0 HG22 ILE A 47 5.126 -2.868 0.209 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.846 -2.211 1.257 1.00 0.00 H new ATOM 0 HD11 ILE A 47 0.197 -3.599 -0.361 1.00 0.00 H new ATOM 0 HD12 ILE A 47 1.454 -4.114 -1.511 1.00 0.00 H new ATOM 0 HD13 ILE A 47 1.759 -4.204 0.240 1.00 0.00 H new ATOM 755 N ALA A 48 5.939 -1.118 -2.315 1.00 0.00 N ATOM 756 CA ALA A 48 7.423 -1.127 -2.441 1.00 0.00 C ATOM 757 C ALA A 48 7.953 0.312 -2.439 1.00 0.00 C ATOM 758 O ALA A 48 8.972 0.611 -1.844 1.00 0.00 O ATOM 759 CB ALA A 48 7.817 -1.811 -3.752 1.00 0.00 C ATOM 0 H ALA A 48 5.429 -1.345 -3.169 1.00 0.00 H new ATOM 0 HA ALA A 48 7.853 -1.670 -1.599 1.00 0.00 H new ATOM 0 HB1 ALA A 48 8.903 -1.819 -3.846 1.00 0.00 H new ATOM 0 HB2 ALA A 48 7.445 -2.836 -3.754 1.00 0.00 H new ATOM 0 HB3 ALA A 48 7.384 -1.266 -4.591 1.00 0.00 H new ATOM 765 N GLU A 49 7.276 1.204 -3.110 1.00 0.00 N ATOM 766 CA GLU A 49 7.747 2.617 -3.162 1.00 0.00 C ATOM 767 C GLU A 49 7.732 3.236 -1.761 1.00 0.00 C ATOM 768 O GLU A 49 8.585 4.032 -1.426 1.00 0.00 O ATOM 769 CB GLU A 49 6.847 3.429 -4.098 1.00 0.00 C ATOM 770 CG GLU A 49 7.511 4.773 -4.404 1.00 0.00 C ATOM 771 CD GLU A 49 8.702 4.554 -5.339 1.00 0.00 C ATOM 772 OE1 GLU A 49 8.507 3.953 -6.383 1.00 0.00 O ATOM 773 OE2 GLU A 49 9.788 4.990 -4.995 1.00 0.00 O ATOM 0 H GLU A 49 6.416 1.015 -3.625 1.00 0.00 H new ATOM 0 HA GLU A 49 8.769 2.632 -3.541 1.00 0.00 H new ATOM 0 HB2 GLU A 49 6.674 2.878 -5.022 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.873 3.589 -3.635 1.00 0.00 H new ATOM 0 HG2 GLU A 49 6.792 5.449 -4.867 1.00 0.00 H new ATOM 0 HG3 GLU A 49 7.843 5.245 -3.479 1.00 0.00 H new ATOM 780 N LEU A 50 6.783 2.884 -0.930 1.00 0.00 N ATOM 781 CA LEU A 50 6.773 3.486 0.441 1.00 0.00 C ATOM 782 C LEU A 50 7.936 2.904 1.248 1.00 0.00 C ATOM 783 O LEU A 50 8.506 3.569 2.088 1.00 0.00 O ATOM 784 CB LEU A 50 5.443 3.223 1.184 1.00 0.00 C ATOM 785 CG LEU A 50 4.317 4.123 0.635 1.00 0.00 C ATOM 786 CD1 LEU A 50 2.992 3.768 1.340 1.00 0.00 C ATOM 787 CD2 LEU A 50 4.647 5.615 0.880 1.00 0.00 C ATOM 0 H LEU A 50 6.032 2.224 -1.132 1.00 0.00 H new ATOM 0 HA LEU A 50 6.879 4.566 0.336 1.00 0.00 H new ATOM 0 HB2 LEU A 50 5.162 2.175 1.075 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.575 3.408 2.250 1.00 0.00 H new ATOM 0 HG LEU A 50 4.224 3.957 -0.438 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.194 4.402 0.955 1.00 0.00 H new ATOM 0 HD12 LEU A 50 2.748 2.723 1.151 1.00 0.00 H new ATOM 0 HD13 LEU A 50 3.097 3.928 2.413 1.00 0.00 H new ATOM 0 HD21 LEU A 50 3.842 6.235 0.486 1.00 0.00 H new ATOM 0 HD22 LEU A 50 4.752 5.793 1.950 1.00 0.00 H new ATOM 0 HD23 LEU A 50 5.580 5.869 0.376 1.00 0.00 H new ATOM 799 N GLU A 51 8.303 1.673 1.003 1.00 0.00 N ATOM 800 CA GLU A 51 9.439 1.085 1.770 1.00 0.00 C ATOM 801 C GLU A 51 10.719 1.877 1.468 1.00 0.00 C ATOM 802 O GLU A 51 11.604 1.975 2.294 1.00 0.00 O ATOM 803 CB GLU A 51 9.638 -0.390 1.387 1.00 0.00 C ATOM 804 CG GLU A 51 8.496 -1.228 1.958 1.00 0.00 C ATOM 805 CD GLU A 51 8.524 -2.623 1.333 1.00 0.00 C ATOM 806 OE1 GLU A 51 9.610 -3.151 1.156 1.00 0.00 O ATOM 807 OE2 GLU A 51 7.459 -3.141 1.040 1.00 0.00 O ATOM 0 H GLU A 51 7.871 1.057 0.314 1.00 0.00 H new ATOM 0 HA GLU A 51 9.215 1.140 2.835 1.00 0.00 H new ATOM 0 HB2 GLU A 51 9.671 -0.493 0.302 1.00 0.00 H new ATOM 0 HB3 GLU A 51 10.593 -0.750 1.770 1.00 0.00 H new ATOM 0 HG2 GLU A 51 8.591 -1.301 3.041 1.00 0.00 H new ATOM 0 HG3 GLU A 51 7.540 -0.746 1.754 1.00 0.00 H new ATOM 814 N VAL A 52 10.830 2.445 0.289 1.00 0.00 N ATOM 815 CA VAL A 52 12.059 3.225 -0.051 1.00 0.00 C ATOM 816 C VAL A 52 11.946 4.650 0.505 1.00 0.00 C ATOM 817 O VAL A 52 12.937 5.328 0.689 1.00 0.00 O ATOM 818 CB VAL A 52 12.228 3.288 -1.575 1.00 0.00 C ATOM 819 CG1 VAL A 52 13.390 4.222 -1.925 1.00 0.00 C ATOM 820 CG2 VAL A 52 12.525 1.887 -2.122 1.00 0.00 C ATOM 0 H VAL A 52 10.125 2.401 -0.447 1.00 0.00 H new ATOM 0 HA VAL A 52 12.924 2.732 0.393 1.00 0.00 H new ATOM 0 HB VAL A 52 11.307 3.665 -2.021 1.00 0.00 H new ATOM 0 HG11 VAL A 52 13.508 4.265 -3.008 1.00 0.00 H new ATOM 0 HG12 VAL A 52 13.182 5.221 -1.542 1.00 0.00 H new ATOM 0 HG13 VAL A 52 14.308 3.845 -1.474 1.00 0.00 H new ATOM 0 HG21 VAL A 52 12.644 1.937 -3.204 1.00 0.00 H new ATOM 0 HG22 VAL A 52 13.443 1.508 -1.673 1.00 0.00 H new ATOM 0 HG23 VAL A 52 11.699 1.219 -1.878 1.00 0.00 H new ATOM 830 N GLN A 53 10.753 5.118 0.764 1.00 0.00 N ATOM 831 CA GLN A 53 10.592 6.506 1.296 1.00 0.00 C ATOM 832 C GLN A 53 10.576 6.462 2.823 1.00 0.00 C ATOM 833 O GLN A 53 10.599 7.482 3.483 1.00 0.00 O ATOM 834 CB GLN A 53 9.282 7.110 0.779 1.00 0.00 C ATOM 835 CG GLN A 53 9.435 7.468 -0.702 1.00 0.00 C ATOM 836 CD GLN A 53 10.368 8.671 -0.846 1.00 0.00 C ATOM 837 OE1 GLN A 53 11.539 8.516 -1.135 1.00 0.00 O ATOM 838 NE2 GLN A 53 9.897 9.873 -0.658 1.00 0.00 N ATOM 0 H GLN A 53 9.884 4.601 0.631 1.00 0.00 H new ATOM 0 HA GLN A 53 11.424 7.124 0.960 1.00 0.00 H new ATOM 0 HB2 GLN A 53 8.465 6.400 0.910 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.027 8.000 1.355 1.00 0.00 H new ATOM 0 HG2 GLN A 53 9.835 6.617 -1.253 1.00 0.00 H new ATOM 0 HG3 GLN A 53 8.461 7.697 -1.134 1.00 0.00 H new ATOM 0 HE21 GLN A 53 8.915 10.004 -0.416 1.00 0.00 H new ATOM 0 HE22 GLN A 53 10.511 10.682 -0.753 1.00 0.00 H new ATOM 847 N THR A 54 10.534 5.279 3.386 1.00 0.00 N ATOM 848 CA THR A 54 10.511 5.129 4.875 1.00 0.00 C ATOM 849 C THR A 54 11.739 4.311 5.304 1.00 0.00 C ATOM 850 O THR A 54 12.362 4.589 6.310 1.00 0.00 O ATOM 851 CB THR A 54 9.183 4.435 5.267 1.00 0.00 C ATOM 852 OG1 THR A 54 8.346 5.379 5.920 1.00 0.00 O ATOM 853 CG2 THR A 54 9.405 3.236 6.204 1.00 0.00 C ATOM 0 H THR A 54 10.514 4.399 2.870 1.00 0.00 H new ATOM 0 HA THR A 54 10.558 6.093 5.382 1.00 0.00 H new ATOM 0 HB THR A 54 8.721 4.062 4.353 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.502 4.949 6.171 1.00 0.00 H new ATOM 0 HG21 THR A 54 8.444 2.784 6.450 1.00 0.00 H new ATOM 0 HG22 THR A 54 10.037 2.499 5.708 1.00 0.00 H new ATOM 0 HG23 THR A 54 9.891 3.574 7.119 1.00 0.00 H new