USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 468 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 151:sc= 1.22 (180deg=0.942) USER MOD Single : A 11 LYS NZ :NH3+ 169:sc= 1.16 (180deg=0.661) USER MOD Single : A 12 THR OG1 : rot -70:sc= 0.253 USER MOD Single : A 16 LYS NZ :NH3+ -160:sc= 1.24 (180deg=1.03) USER MOD Single : A 24 LYS NZ :NH3+ -145:sc= -0.266 (180deg=-0.59) USER MOD Single : A 31 LYS NZ :NH3+ 163:sc= -0.0522 (180deg=-0.289) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 LYS NZ :NH3+ 162:sc= 1.21 (180deg=1.03) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot -170:sc= -1.24 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HE2:sc= 1.13 K(o=1.1,f=-4!) USER MOD Single : A 53 LYS NZ :NH3+ 167:sc= 1.15 (180deg=1.01) USER MOD Single : A 58 TYR OH : rot -159:sc= 0.297 USER MOD ----------------------------------------------------------------- ATOM 71 N LYS A 6 -2.852 3.613 5.297 1.00 0.00 N ATOM 72 CA LYS A 6 -2.116 3.856 6.495 1.00 0.00 C ATOM 73 C LYS A 6 -0.762 4.391 6.071 1.00 0.00 C ATOM 74 O LYS A 6 -0.209 3.900 5.078 1.00 0.00 O ATOM 75 CB LYS A 6 -1.955 2.544 7.299 1.00 0.00 C ATOM 76 CG LYS A 6 -1.179 2.703 8.598 1.00 0.00 C ATOM 77 CD LYS A 6 -1.063 1.401 9.365 1.00 0.00 C ATOM 78 CE LYS A 6 -0.325 1.632 10.670 1.00 0.00 C ATOM 79 NZ LYS A 6 -0.203 0.408 11.483 1.00 0.00 N ATOM 0 HA LYS A 6 -2.632 4.569 7.138 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -2.944 2.146 7.525 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.450 1.807 6.674 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -0.181 3.082 8.378 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.672 3.447 9.224 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -2.056 0.998 9.565 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -0.534 0.661 8.764 1.00 0.00 H new ATOM 0 HE2 LYS A 6 0.671 2.020 10.455 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.847 2.395 11.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 0.309 0.625 12.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -1.151 0.049 11.714 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 0.319 -0.314 10.947 1.00 0.00 H new ATOM 93 N PRO A 7 -0.261 5.450 6.710 1.00 0.00 N ATOM 94 CA PRO A 7 1.073 5.951 6.437 1.00 0.00 C ATOM 95 C PRO A 7 2.136 5.101 7.133 1.00 0.00 C ATOM 96 O PRO A 7 1.945 4.637 8.272 1.00 0.00 O ATOM 97 CB PRO A 7 1.060 7.376 6.989 1.00 0.00 C ATOM 98 CG PRO A 7 -0.011 7.391 8.030 1.00 0.00 C ATOM 99 CD PRO A 7 -0.967 6.266 7.716 1.00 0.00 C ATOM 0 HA PRO A 7 1.319 5.918 5.376 1.00 0.00 H new ATOM 0 HB2 PRO A 7 2.027 7.640 7.417 1.00 0.00 H new ATOM 0 HB3 PRO A 7 0.852 8.100 6.201 1.00 0.00 H new ATOM 0 HG2 PRO A 7 0.419 7.263 9.023 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -0.532 8.348 8.029 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -1.200 5.683 8.607 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.912 6.645 7.327 1.00 0.00 H new ATOM 107 N VAL A 8 3.231 4.896 6.471 1.00 0.00 N ATOM 108 CA VAL A 8 4.278 4.071 7.002 1.00 0.00 C ATOM 109 C VAL A 8 5.550 4.886 7.114 1.00 0.00 C ATOM 110 O VAL A 8 5.741 5.849 6.356 1.00 0.00 O ATOM 111 CB VAL A 8 4.516 2.806 6.104 1.00 0.00 C ATOM 112 CG1 VAL A 8 5.009 3.169 4.716 1.00 0.00 C ATOM 113 CG2 VAL A 8 5.441 1.799 6.770 1.00 0.00 C ATOM 0 H VAL A 8 3.427 5.292 5.552 1.00 0.00 H new ATOM 0 HA VAL A 8 3.980 3.722 7.991 1.00 0.00 H new ATOM 0 HB VAL A 8 3.543 2.329 5.986 1.00 0.00 H new ATOM 0 HG11 VAL A 8 5.159 2.260 4.134 1.00 0.00 H new ATOM 0 HG12 VAL A 8 4.271 3.800 4.221 1.00 0.00 H new ATOM 0 HG13 VAL A 8 5.953 3.709 4.795 1.00 0.00 H new ATOM 0 HG21 VAL A 8 5.577 0.940 6.113 1.00 0.00 H new ATOM 0 HG22 VAL A 8 6.407 2.265 6.963 1.00 0.00 H new ATOM 0 HG23 VAL A 8 5.002 1.469 7.712 1.00 0.00 H new ATOM 123 N LYS A 9 6.379 4.553 8.077 1.00 0.00 N ATOM 124 CA LYS A 9 7.657 5.167 8.201 1.00 0.00 C ATOM 125 C LYS A 9 8.547 4.584 7.122 1.00 0.00 C ATOM 126 O LYS A 9 8.912 3.408 7.175 1.00 0.00 O ATOM 127 CB LYS A 9 8.238 4.910 9.599 1.00 0.00 C ATOM 128 CG LYS A 9 7.501 5.613 10.723 1.00 0.00 C ATOM 129 CD LYS A 9 8.158 5.373 12.065 1.00 0.00 C ATOM 130 CE LYS A 9 7.415 6.071 13.208 1.00 0.00 C ATOM 131 NZ LYS A 9 5.984 5.671 13.318 1.00 0.00 N ATOM 0 H LYS A 9 6.176 3.850 8.788 1.00 0.00 H new ATOM 0 HA LYS A 9 7.583 6.248 8.079 1.00 0.00 H new ATOM 0 HB2 LYS A 9 8.230 3.837 9.791 1.00 0.00 H new ATOM 0 HB3 LYS A 9 9.281 5.228 9.610 1.00 0.00 H new ATOM 0 HG2 LYS A 9 7.468 6.684 10.521 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.469 5.262 10.756 1.00 0.00 H new ATOM 0 HD2 LYS A 9 8.198 4.302 12.261 1.00 0.00 H new ATOM 0 HD3 LYS A 9 9.187 5.730 12.032 1.00 0.00 H new ATOM 0 HE2 LYS A 9 7.920 5.848 14.148 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.472 7.150 13.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 5.676 5.751 14.308 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 5.402 6.295 12.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 5.873 4.687 13.000 1.00 0.00 H new ATOM 145 N VAL A 10 8.852 5.375 6.141 1.00 0.00 N ATOM 146 CA VAL A 10 9.624 4.935 5.024 1.00 0.00 C ATOM 147 C VAL A 10 10.778 5.891 4.776 1.00 0.00 C ATOM 148 O VAL A 10 10.646 7.107 4.949 1.00 0.00 O ATOM 149 CB VAL A 10 8.716 4.786 3.762 1.00 0.00 C ATOM 150 CG1 VAL A 10 8.043 6.097 3.379 1.00 0.00 C ATOM 151 CG2 VAL A 10 9.470 4.205 2.588 1.00 0.00 C ATOM 0 H VAL A 10 8.569 6.354 6.094 1.00 0.00 H new ATOM 0 HA VAL A 10 10.046 3.954 5.244 1.00 0.00 H new ATOM 0 HB VAL A 10 7.930 4.081 4.033 1.00 0.00 H new ATOM 0 HG11 VAL A 10 7.422 5.943 2.496 1.00 0.00 H new ATOM 0 HG12 VAL A 10 7.420 6.441 4.205 1.00 0.00 H new ATOM 0 HG13 VAL A 10 8.804 6.847 3.161 1.00 0.00 H new ATOM 0 HG21 VAL A 10 8.800 4.119 1.732 1.00 0.00 H new ATOM 0 HG22 VAL A 10 10.304 4.858 2.332 1.00 0.00 H new ATOM 0 HG23 VAL A 10 9.850 3.218 2.852 1.00 0.00 H new ATOM 161 N LYS A 11 11.910 5.340 4.429 1.00 0.00 N ATOM 162 CA LYS A 11 13.091 6.120 4.171 1.00 0.00 C ATOM 163 C LYS A 11 13.000 6.732 2.797 1.00 0.00 C ATOM 164 O LYS A 11 12.955 6.020 1.771 1.00 0.00 O ATOM 165 CB LYS A 11 14.342 5.262 4.310 1.00 0.00 C ATOM 166 CG LYS A 11 14.503 4.659 5.692 1.00 0.00 C ATOM 167 CD LYS A 11 15.725 3.773 5.775 1.00 0.00 C ATOM 168 CE LYS A 11 15.808 3.069 7.122 1.00 0.00 C ATOM 169 NZ LYS A 11 14.631 2.203 7.373 1.00 0.00 N ATOM 0 H LYS A 11 12.040 4.335 4.317 1.00 0.00 H new ATOM 0 HA LYS A 11 13.160 6.922 4.906 1.00 0.00 H new ATOM 0 HB2 LYS A 11 14.308 4.460 3.573 1.00 0.00 H new ATOM 0 HB3 LYS A 11 15.218 5.869 4.081 1.00 0.00 H new ATOM 0 HG2 LYS A 11 14.581 5.457 6.431 1.00 0.00 H new ATOM 0 HG3 LYS A 11 13.615 4.079 5.942 1.00 0.00 H new ATOM 0 HD2 LYS A 11 15.694 3.032 4.976 1.00 0.00 H new ATOM 0 HD3 LYS A 11 16.622 4.372 5.620 1.00 0.00 H new ATOM 0 HE2 LYS A 11 16.715 2.466 7.160 1.00 0.00 H new ATOM 0 HE3 LYS A 11 15.886 3.813 7.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 14.811 1.605 8.204 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 13.795 2.796 7.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 14.460 1.600 6.543 1.00 0.00 H new ATOM 183 N THR A 12 12.947 8.023 2.776 1.00 0.00 N ATOM 184 CA THR A 12 12.805 8.773 1.577 1.00 0.00 C ATOM 185 C THR A 12 14.174 8.969 0.912 1.00 0.00 C ATOM 186 O THR A 12 15.214 8.757 1.560 1.00 0.00 O ATOM 187 CB THR A 12 12.184 10.140 1.915 1.00 0.00 C ATOM 188 OG1 THR A 12 13.018 10.840 2.855 1.00 0.00 O ATOM 189 CG2 THR A 12 10.801 9.970 2.517 1.00 0.00 C ATOM 0 H THR A 12 13.003 8.598 3.616 1.00 0.00 H new ATOM 0 HA THR A 12 12.157 8.236 0.884 1.00 0.00 H new ATOM 0 HB THR A 12 12.104 10.712 0.990 1.00 0.00 H new ATOM 0 HG1 THR A 12 12.970 10.397 3.728 1.00 0.00 H new ATOM 0 HG21 THR A 12 10.382 10.949 2.748 1.00 0.00 H new ATOM 0 HG22 THR A 12 10.155 9.457 1.805 1.00 0.00 H new ATOM 0 HG23 THR A 12 10.872 9.381 3.431 1.00 0.00 H new ATOM 197 N PRO A 13 14.217 9.385 -0.382 1.00 0.00 N ATOM 198 CA PRO A 13 15.477 9.639 -1.084 1.00 0.00 C ATOM 199 C PRO A 13 16.223 10.818 -0.468 1.00 0.00 C ATOM 200 O PRO A 13 17.424 10.998 -0.682 1.00 0.00 O ATOM 201 CB PRO A 13 15.045 9.978 -2.518 1.00 0.00 C ATOM 202 CG PRO A 13 13.641 9.504 -2.628 1.00 0.00 C ATOM 203 CD PRO A 13 13.060 9.625 -1.258 1.00 0.00 C ATOM 0 HA PRO A 13 16.155 8.787 -1.031 1.00 0.00 H new ATOM 0 HB2 PRO A 13 15.114 11.049 -2.707 1.00 0.00 H new ATOM 0 HB3 PRO A 13 15.685 9.484 -3.249 1.00 0.00 H new ATOM 0 HG2 PRO A 13 13.081 10.105 -3.344 1.00 0.00 H new ATOM 0 HG3 PRO A 13 13.603 8.473 -2.979 1.00 0.00 H new ATOM 0 HD2 PRO A 13 12.625 10.610 -1.090 1.00 0.00 H new ATOM 0 HD3 PRO A 13 12.269 8.894 -1.090 1.00 0.00 H new ATOM 211 N ALA A 14 15.499 11.614 0.306 1.00 0.00 N ATOM 212 CA ALA A 14 16.066 12.744 1.001 1.00 0.00 C ATOM 213 C ALA A 14 16.926 12.276 2.188 1.00 0.00 C ATOM 214 O ALA A 14 17.743 13.031 2.710 1.00 0.00 O ATOM 215 CB ALA A 14 14.967 13.676 1.464 1.00 0.00 C ATOM 0 H ALA A 14 14.499 11.488 0.465 1.00 0.00 H new ATOM 0 HA ALA A 14 16.713 13.289 0.313 1.00 0.00 H new ATOM 0 HB1 ALA A 14 15.407 14.525 1.987 1.00 0.00 H new ATOM 0 HB2 ALA A 14 14.405 14.033 0.601 1.00 0.00 H new ATOM 0 HB3 ALA A 14 14.297 13.142 2.138 1.00 0.00 H new ATOM 221 N GLY A 15 16.728 11.033 2.612 1.00 0.00 N ATOM 222 CA GLY A 15 17.558 10.466 3.653 1.00 0.00 C ATOM 223 C GLY A 15 16.950 10.505 5.043 1.00 0.00 C ATOM 224 O GLY A 15 17.678 10.618 6.034 1.00 0.00 O ATOM 0 H GLY A 15 16.006 10.409 2.252 1.00 0.00 H new ATOM 0 HA2 GLY A 15 17.780 9.430 3.398 1.00 0.00 H new ATOM 0 HA3 GLY A 15 18.508 11.000 3.672 1.00 0.00 H new ATOM 228 N LYS A 16 15.642 10.421 5.138 1.00 0.00 N ATOM 229 CA LYS A 16 14.985 10.386 6.437 1.00 0.00 C ATOM 230 C LYS A 16 13.817 9.437 6.396 1.00 0.00 C ATOM 231 O LYS A 16 13.209 9.254 5.342 1.00 0.00 O ATOM 232 CB LYS A 16 14.530 11.789 6.953 1.00 0.00 C ATOM 233 CG LYS A 16 13.534 12.558 6.073 1.00 0.00 C ATOM 234 CD LYS A 16 14.182 13.163 4.840 1.00 0.00 C ATOM 235 CE LYS A 16 15.168 14.277 5.184 1.00 0.00 C ATOM 236 NZ LYS A 16 14.498 15.435 5.818 1.00 0.00 N ATOM 0 H LYS A 16 15.010 10.376 4.339 1.00 0.00 H new ATOM 0 HA LYS A 16 15.730 10.033 7.150 1.00 0.00 H new ATOM 0 HB2 LYS A 16 14.084 11.661 7.939 1.00 0.00 H new ATOM 0 HB3 LYS A 16 15.418 12.408 7.083 1.00 0.00 H new ATOM 0 HG2 LYS A 16 12.734 11.885 5.764 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.073 13.351 6.662 1.00 0.00 H new ATOM 0 HD2 LYS A 16 14.701 12.381 4.286 1.00 0.00 H new ATOM 0 HD3 LYS A 16 13.407 13.558 4.183 1.00 0.00 H new ATOM 0 HE2 LYS A 16 15.934 13.889 5.856 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.676 14.604 4.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 15.102 16.277 5.729 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 13.588 15.610 5.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 14.333 15.232 6.825 1.00 0.00 H new ATOM 250 N GLU A 17 13.522 8.810 7.507 1.00 0.00 N ATOM 251 CA GLU A 17 12.407 7.910 7.570 1.00 0.00 C ATOM 252 C GLU A 17 11.164 8.668 8.023 1.00 0.00 C ATOM 253 O GLU A 17 10.918 8.871 9.228 1.00 0.00 O ATOM 254 CB GLU A 17 12.708 6.689 8.454 1.00 0.00 C ATOM 255 CG GLU A 17 11.635 5.628 8.381 1.00 0.00 C ATOM 256 CD GLU A 17 11.979 4.357 9.120 1.00 0.00 C ATOM 257 OE1 GLU A 17 12.589 3.453 8.522 1.00 0.00 O ATOM 258 OE2 GLU A 17 11.642 4.217 10.314 1.00 0.00 O ATOM 0 H GLU A 17 14.041 8.909 8.379 1.00 0.00 H new ATOM 0 HA GLU A 17 12.217 7.512 6.573 1.00 0.00 H new ATOM 0 HB2 GLU A 17 13.661 6.255 8.152 1.00 0.00 H new ATOM 0 HB3 GLU A 17 12.819 7.015 9.488 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.709 6.034 8.788 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.446 5.388 7.335 1.00 0.00 H new ATOM 265 N ALA A 18 10.420 9.121 7.054 1.00 0.00 N ATOM 266 CA ALA A 18 9.242 9.915 7.283 1.00 0.00 C ATOM 267 C ALA A 18 8.014 9.062 7.091 1.00 0.00 C ATOM 268 O ALA A 18 8.077 8.007 6.462 1.00 0.00 O ATOM 269 CB ALA A 18 9.220 11.105 6.333 1.00 0.00 C ATOM 0 H ALA A 18 10.616 8.948 6.068 1.00 0.00 H new ATOM 0 HA ALA A 18 9.254 10.293 8.305 1.00 0.00 H new ATOM 0 HB1 ALA A 18 8.324 11.699 6.515 1.00 0.00 H new ATOM 0 HB2 ALA A 18 10.104 11.720 6.500 1.00 0.00 H new ATOM 0 HB3 ALA A 18 9.216 10.748 5.303 1.00 0.00 H new ATOM 275 N GLU A 19 6.912 9.495 7.631 1.00 0.00 N ATOM 276 CA GLU A 19 5.686 8.758 7.503 1.00 0.00 C ATOM 277 C GLU A 19 4.922 9.241 6.307 1.00 0.00 C ATOM 278 O GLU A 19 4.356 10.338 6.304 1.00 0.00 O ATOM 279 CB GLU A 19 4.858 8.840 8.772 1.00 0.00 C ATOM 280 CG GLU A 19 5.591 8.269 9.956 1.00 0.00 C ATOM 281 CD GLU A 19 4.818 8.310 11.228 1.00 0.00 C ATOM 282 OE1 GLU A 19 4.582 9.406 11.755 1.00 0.00 O ATOM 283 OE2 GLU A 19 4.479 7.241 11.762 1.00 0.00 O ATOM 0 H GLU A 19 6.836 10.359 8.167 1.00 0.00 H new ATOM 0 HA GLU A 19 5.925 7.705 7.352 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.600 9.880 8.971 1.00 0.00 H new ATOM 0 HB3 GLU A 19 3.921 8.301 8.630 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.859 7.235 9.739 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.523 8.818 10.092 1.00 0.00 H new ATOM 290 N LEU A 20 4.941 8.448 5.291 1.00 0.00 N ATOM 291 CA LEU A 20 4.296 8.775 4.061 1.00 0.00 C ATOM 292 C LEU A 20 3.210 7.764 3.788 1.00 0.00 C ATOM 293 O LEU A 20 3.361 6.574 4.112 1.00 0.00 O ATOM 294 CB LEU A 20 5.310 8.784 2.907 1.00 0.00 C ATOM 295 CG LEU A 20 6.460 9.800 2.985 1.00 0.00 C ATOM 296 CD1 LEU A 20 7.350 9.678 1.769 1.00 0.00 C ATOM 297 CD2 LEU A 20 5.941 11.219 3.097 1.00 0.00 C ATOM 0 H LEU A 20 5.410 7.542 5.289 1.00 0.00 H new ATOM 0 HA LEU A 20 3.859 9.770 4.139 1.00 0.00 H new ATOM 0 HB2 LEU A 20 5.745 7.787 2.833 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.764 8.963 1.980 1.00 0.00 H new ATOM 0 HG LEU A 20 7.037 9.576 3.882 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.161 10.404 1.837 1.00 0.00 H new ATOM 0 HD12 LEU A 20 7.767 8.672 1.722 1.00 0.00 H new ATOM 0 HD13 LEU A 20 6.765 9.871 0.869 1.00 0.00 H new ATOM 0 HD21 LEU A 20 6.782 11.911 3.150 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.332 11.454 2.224 1.00 0.00 H new ATOM 0 HD23 LEU A 20 5.335 11.315 3.998 1.00 0.00 H new ATOM 309 N VAL A 21 2.114 8.223 3.261 1.00 0.00 N ATOM 310 CA VAL A 21 1.048 7.345 2.897 1.00 0.00 C ATOM 311 C VAL A 21 1.176 7.004 1.402 1.00 0.00 C ATOM 312 O VAL A 21 1.315 7.899 0.565 1.00 0.00 O ATOM 313 CB VAL A 21 -0.359 7.936 3.269 1.00 0.00 C ATOM 314 CG1 VAL A 21 -0.660 9.240 2.560 1.00 0.00 C ATOM 315 CG2 VAL A 21 -1.470 6.924 3.055 1.00 0.00 C ATOM 0 H VAL A 21 1.936 9.210 3.073 1.00 0.00 H new ATOM 0 HA VAL A 21 1.127 6.423 3.472 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.315 8.165 4.334 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.646 9.597 2.858 1.00 0.00 H new ATOM 0 HG12 VAL A 21 0.092 9.982 2.829 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.643 9.080 1.482 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.427 7.372 3.324 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.492 6.623 2.007 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.291 6.049 3.680 1.00 0.00 H new ATOM 325 N PRO A 22 1.226 5.712 1.056 1.00 0.00 N ATOM 326 CA PRO A 22 1.408 5.286 -0.325 1.00 0.00 C ATOM 327 C PRO A 22 0.228 5.631 -1.249 1.00 0.00 C ATOM 328 O PRO A 22 -0.953 5.533 -0.867 1.00 0.00 O ATOM 329 CB PRO A 22 1.572 3.764 -0.238 1.00 0.00 C ATOM 330 CG PRO A 22 1.755 3.445 1.208 1.00 0.00 C ATOM 331 CD PRO A 22 1.138 4.564 1.980 1.00 0.00 C ATOM 0 HA PRO A 22 2.261 5.803 -0.764 1.00 0.00 H new ATOM 0 HB2 PRO A 22 0.696 3.255 -0.641 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.431 3.431 -0.821 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.280 2.496 1.457 1.00 0.00 H new ATOM 0 HG3 PRO A 22 2.813 3.346 1.451 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.105 4.344 2.249 1.00 0.00 H new ATOM 0 HD3 PRO A 22 1.676 4.755 2.909 1.00 0.00 H new ATOM 339 N GLU A 23 0.564 6.021 -2.455 1.00 0.00 N ATOM 340 CA GLU A 23 -0.384 6.303 -3.507 1.00 0.00 C ATOM 341 C GLU A 23 -1.016 5.003 -3.933 1.00 0.00 C ATOM 342 O GLU A 23 -2.236 4.876 -4.030 1.00 0.00 O ATOM 343 CB GLU A 23 0.359 6.893 -4.699 1.00 0.00 C ATOM 344 CG GLU A 23 1.022 8.218 -4.426 1.00 0.00 C ATOM 345 CD GLU A 23 0.024 9.317 -4.198 1.00 0.00 C ATOM 346 OE1 GLU A 23 -0.434 9.498 -3.062 1.00 0.00 O ATOM 347 OE2 GLU A 23 -0.312 10.033 -5.166 1.00 0.00 O ATOM 0 H GLU A 23 1.534 6.155 -2.740 1.00 0.00 H new ATOM 0 HA GLU A 23 -1.141 7.004 -3.155 1.00 0.00 H new ATOM 0 HB2 GLU A 23 1.117 6.182 -5.027 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -0.342 7.015 -5.525 1.00 0.00 H new ATOM 0 HG2 GLU A 23 1.665 8.127 -3.551 1.00 0.00 H new ATOM 0 HG3 GLU A 23 1.664 8.481 -5.267 1.00 0.00 H new ATOM 354 N LYS A 24 -0.167 4.041 -4.132 1.00 0.00 N ATOM 355 CA LYS A 24 -0.540 2.739 -4.554 1.00 0.00 C ATOM 356 C LYS A 24 0.351 1.753 -3.831 1.00 0.00 C ATOM 357 O LYS A 24 1.520 2.062 -3.566 1.00 0.00 O ATOM 358 CB LYS A 24 -0.320 2.605 -6.071 1.00 0.00 C ATOM 359 CG LYS A 24 -0.739 1.262 -6.618 1.00 0.00 C ATOM 360 CD LYS A 24 -0.328 1.062 -8.056 1.00 0.00 C ATOM 361 CE LYS A 24 -0.865 -0.257 -8.595 1.00 0.00 C ATOM 362 NZ LYS A 24 -0.485 -1.420 -7.745 1.00 0.00 N ATOM 0 H LYS A 24 0.838 4.152 -3.998 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.590 2.550 -4.332 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -0.879 3.389 -6.583 1.00 0.00 H new ATOM 0 HB3 LYS A 24 0.734 2.768 -6.294 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.301 0.473 -6.007 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.822 1.164 -6.537 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -0.701 1.887 -8.663 1.00 0.00 H new ATOM 0 HD3 LYS A 24 0.759 1.076 -8.133 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.951 -0.202 -8.664 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -0.489 -0.412 -9.606 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -0.319 -2.251 -8.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.383 -1.196 -7.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -1.253 -1.626 -7.075 1.00 0.00 H new ATOM 376 N VAL A 25 -0.190 0.619 -3.481 1.00 0.00 N ATOM 377 CA VAL A 25 0.567 -0.451 -2.873 1.00 0.00 C ATOM 378 C VAL A 25 0.377 -1.713 -3.689 1.00 0.00 C ATOM 379 O VAL A 25 -0.625 -1.847 -4.420 1.00 0.00 O ATOM 380 CB VAL A 25 0.172 -0.717 -1.388 1.00 0.00 C ATOM 381 CG1 VAL A 25 0.542 0.453 -0.513 1.00 0.00 C ATOM 382 CG2 VAL A 25 -1.311 -1.004 -1.256 1.00 0.00 C ATOM 0 H VAL A 25 -1.179 0.405 -3.609 1.00 0.00 H new ATOM 0 HA VAL A 25 1.613 -0.146 -2.865 1.00 0.00 H new ATOM 0 HB VAL A 25 0.727 -1.595 -1.058 1.00 0.00 H new ATOM 0 HG11 VAL A 25 0.256 0.242 0.517 1.00 0.00 H new ATOM 0 HG12 VAL A 25 1.618 0.619 -0.564 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.020 1.345 -0.859 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -1.555 -1.185 -0.209 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -1.881 -0.148 -1.618 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -1.565 -1.885 -1.845 1.00 0.00 H new ATOM 392 N TRP A 26 1.348 -2.582 -3.647 1.00 0.00 N ATOM 393 CA TRP A 26 1.277 -3.844 -4.333 1.00 0.00 C ATOM 394 C TRP A 26 2.220 -4.834 -3.695 1.00 0.00 C ATOM 395 O TRP A 26 3.204 -4.442 -3.061 1.00 0.00 O ATOM 396 CB TRP A 26 1.537 -3.691 -5.855 1.00 0.00 C ATOM 397 CG TRP A 26 2.861 -3.096 -6.256 1.00 0.00 C ATOM 398 CD1 TRP A 26 3.955 -3.774 -6.675 1.00 0.00 C ATOM 399 CD2 TRP A 26 3.213 -1.704 -6.307 1.00 0.00 C ATOM 400 NE1 TRP A 26 4.959 -2.902 -6.988 1.00 0.00 N ATOM 401 CE2 TRP A 26 4.530 -1.625 -6.768 1.00 0.00 C ATOM 402 CE3 TRP A 26 2.544 -0.529 -6.009 1.00 0.00 C ATOM 403 CZ2 TRP A 26 5.187 -0.408 -6.941 1.00 0.00 C ATOM 404 CZ3 TRP A 26 3.191 0.672 -6.177 1.00 0.00 C ATOM 405 CH2 TRP A 26 4.493 0.727 -6.639 1.00 0.00 C ATOM 0 H TRP A 26 2.217 -2.435 -3.133 1.00 0.00 H new ATOM 0 HA TRP A 26 0.262 -4.230 -4.235 1.00 0.00 H new ATOM 0 HB2 TRP A 26 1.452 -4.675 -6.316 1.00 0.00 H new ATOM 0 HB3 TRP A 26 0.744 -3.073 -6.276 1.00 0.00 H new ATOM 0 HD1 TRP A 26 4.024 -4.849 -6.751 1.00 0.00 H new ATOM 0 HE1 TRP A 26 5.883 -3.164 -7.332 1.00 0.00 H new ATOM 0 HE3 TRP A 26 1.526 -0.556 -5.649 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 6.205 -0.365 -7.300 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 2.672 1.590 -5.944 1.00 0.00 H new ATOM 0 HH2 TRP A 26 4.970 1.688 -6.763 1.00 0.00 H new ATOM 416 N ALA A 27 1.913 -6.096 -3.817 1.00 0.00 N ATOM 417 CA ALA A 27 2.731 -7.123 -3.237 1.00 0.00 C ATOM 418 C ALA A 27 3.131 -8.136 -4.275 1.00 0.00 C ATOM 419 O ALA A 27 2.287 -8.700 -4.978 1.00 0.00 O ATOM 420 CB ALA A 27 2.013 -7.803 -2.083 1.00 0.00 C ATOM 0 H ALA A 27 1.094 -6.439 -4.318 1.00 0.00 H new ATOM 0 HA ALA A 27 3.634 -6.652 -2.848 1.00 0.00 H new ATOM 0 HB1 ALA A 27 2.654 -8.577 -1.661 1.00 0.00 H new ATOM 0 HB2 ALA A 27 1.780 -7.066 -1.315 1.00 0.00 H new ATOM 0 HB3 ALA A 27 1.089 -8.254 -2.445 1.00 0.00 H new ATOM 426 N LEU A 28 4.402 -8.343 -4.394 1.00 0.00 N ATOM 427 CA LEU A 28 4.933 -9.325 -5.286 1.00 0.00 C ATOM 428 C LEU A 28 5.030 -10.630 -4.535 1.00 0.00 C ATOM 429 O LEU A 28 6.042 -10.918 -3.856 1.00 0.00 O ATOM 430 CB LEU A 28 6.320 -8.935 -5.857 1.00 0.00 C ATOM 431 CG LEU A 28 6.414 -7.682 -6.761 1.00 0.00 C ATOM 432 CD1 LEU A 28 6.146 -6.398 -5.996 1.00 0.00 C ATOM 433 CD2 LEU A 28 7.774 -7.616 -7.420 1.00 0.00 C ATOM 0 H LEU A 28 5.110 -7.830 -3.869 1.00 0.00 H new ATOM 0 HA LEU A 28 4.265 -9.409 -6.143 1.00 0.00 H new ATOM 0 HB2 LEU A 28 6.997 -8.790 -5.015 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.696 -9.785 -6.426 1.00 0.00 H new ATOM 0 HG LEU A 28 5.640 -7.775 -7.523 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.224 -5.548 -6.674 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.144 -6.431 -5.569 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.878 -6.292 -5.195 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.829 -6.731 -8.054 1.00 0.00 H new ATOM 0 HD22 LEU A 28 8.547 -7.562 -6.654 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.927 -8.507 -8.028 1.00 0.00 H new ATOM 445 N ALA A 29 3.955 -11.354 -4.558 1.00 0.00 N ATOM 446 CA ALA A 29 3.872 -12.617 -3.907 1.00 0.00 C ATOM 447 C ALA A 29 3.140 -13.594 -4.797 1.00 0.00 C ATOM 448 O ALA A 29 1.924 -13.530 -4.910 1.00 0.00 O ATOM 449 CB ALA A 29 3.160 -12.485 -2.561 1.00 0.00 C ATOM 0 H ALA A 29 3.099 -11.077 -5.038 1.00 0.00 H new ATOM 0 HA ALA A 29 4.880 -12.987 -3.720 1.00 0.00 H new ATOM 0 HB1 ALA A 29 3.107 -13.462 -2.080 1.00 0.00 H new ATOM 0 HB2 ALA A 29 3.713 -11.796 -1.923 1.00 0.00 H new ATOM 0 HB3 ALA A 29 2.151 -12.103 -2.719 1.00 0.00 H new ATOM 455 N PRO A 30 3.875 -14.446 -5.526 1.00 0.00 N ATOM 456 CA PRO A 30 3.260 -15.498 -6.320 1.00 0.00 C ATOM 457 C PRO A 30 2.721 -16.566 -5.374 1.00 0.00 C ATOM 458 O PRO A 30 1.503 -16.765 -5.259 1.00 0.00 O ATOM 459 CB PRO A 30 4.406 -16.063 -7.178 1.00 0.00 C ATOM 460 CG PRO A 30 5.623 -15.244 -6.870 1.00 0.00 C ATOM 461 CD PRO A 30 5.335 -14.424 -5.643 1.00 0.00 C ATOM 0 HA PRO A 30 2.433 -15.149 -6.938 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.579 -17.114 -6.948 1.00 0.00 H new ATOM 0 HB3 PRO A 30 4.160 -16.005 -8.238 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.485 -15.890 -6.702 1.00 0.00 H new ATOM 0 HG3 PRO A 30 5.869 -14.596 -7.712 1.00 0.00 H new ATOM 0 HD2 PRO A 30 5.811 -14.850 -4.760 1.00 0.00 H new ATOM 0 HD3 PRO A 30 5.710 -13.406 -5.748 1.00 0.00 H new ATOM 469 N LYS A 31 3.657 -17.222 -4.704 1.00 0.00 N ATOM 470 CA LYS A 31 3.438 -18.148 -3.625 1.00 0.00 C ATOM 471 C LYS A 31 4.804 -18.704 -3.285 1.00 0.00 C ATOM 472 O LYS A 31 5.685 -18.737 -4.156 1.00 0.00 O ATOM 473 CB LYS A 31 2.468 -19.292 -3.977 1.00 0.00 C ATOM 474 CG LYS A 31 1.979 -20.044 -2.750 1.00 0.00 C ATOM 475 CD LYS A 31 1.000 -21.142 -3.092 1.00 0.00 C ATOM 476 CE LYS A 31 0.437 -21.772 -1.824 1.00 0.00 C ATOM 477 NZ LYS A 31 -0.396 -20.818 -1.037 1.00 0.00 N ATOM 0 H LYS A 31 4.647 -17.108 -4.920 1.00 0.00 H new ATOM 0 HA LYS A 31 2.967 -17.631 -2.789 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.611 -18.884 -4.514 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.965 -19.989 -4.652 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.834 -20.474 -2.228 1.00 0.00 H new ATOM 0 HG3 LYS A 31 1.506 -19.342 -2.063 1.00 0.00 H new ATOM 0 HD2 LYS A 31 0.187 -20.737 -3.695 1.00 0.00 H new ATOM 0 HD3 LYS A 31 1.495 -21.904 -3.694 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -0.164 -22.642 -2.090 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.259 -22.130 -1.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.981 -21.346 -0.359 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.223 -20.160 -0.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -1.011 -20.281 -1.681 1.00 0.00 H new ATOM 491 N GLY A 32 5.023 -19.031 -2.036 1.00 0.00 N ATOM 492 CA GLY A 32 6.293 -19.587 -1.612 1.00 0.00 C ATOM 493 C GLY A 32 7.314 -18.505 -1.326 1.00 0.00 C ATOM 494 O GLY A 32 8.420 -18.780 -0.849 1.00 0.00 O ATOM 0 H GLY A 32 4.338 -18.923 -1.288 1.00 0.00 H new ATOM 0 HA2 GLY A 32 6.144 -20.192 -0.718 1.00 0.00 H new ATOM 0 HA3 GLY A 32 6.675 -20.252 -2.387 1.00 0.00 H new ATOM 498 N ARG A 33 6.942 -17.282 -1.609 1.00 0.00 N ATOM 499 CA ARG A 33 7.802 -16.140 -1.407 1.00 0.00 C ATOM 500 C ARG A 33 7.281 -15.405 -0.189 1.00 0.00 C ATOM 501 O ARG A 33 6.081 -15.472 0.085 1.00 0.00 O ATOM 502 CB ARG A 33 7.765 -15.210 -2.644 1.00 0.00 C ATOM 503 CG ARG A 33 8.784 -14.066 -2.602 1.00 0.00 C ATOM 504 CD ARG A 33 8.631 -13.097 -3.774 1.00 0.00 C ATOM 505 NE ARG A 33 8.800 -13.734 -5.096 1.00 0.00 N ATOM 506 CZ ARG A 33 8.940 -13.062 -6.260 1.00 0.00 C ATOM 507 NH1 ARG A 33 9.167 -11.746 -6.253 1.00 0.00 N ATOM 508 NH2 ARG A 33 8.933 -13.722 -7.413 1.00 0.00 N ATOM 0 H ARG A 33 6.025 -17.047 -1.990 1.00 0.00 H new ATOM 0 HA ARG A 33 8.835 -16.456 -1.262 1.00 0.00 H new ATOM 0 HB2 ARG A 33 7.943 -15.807 -3.539 1.00 0.00 H new ATOM 0 HB3 ARG A 33 6.765 -14.787 -2.737 1.00 0.00 H new ATOM 0 HG2 ARG A 33 8.671 -13.519 -1.666 1.00 0.00 H new ATOM 0 HG3 ARG A 33 9.792 -14.482 -2.609 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.645 -12.635 -3.726 1.00 0.00 H new ATOM 0 HD3 ARG A 33 9.363 -12.296 -3.670 1.00 0.00 H new ATOM 0 HE ARG A 33 8.812 -14.753 -5.133 1.00 0.00 H new ATOM 0 HH11 ARG A 33 9.235 -11.245 -5.367 1.00 0.00 H new ATOM 0 HH12 ARG A 33 9.272 -11.242 -7.133 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.822 -14.736 -7.420 1.00 0.00 H new ATOM 0 HH22 ARG A 33 9.039 -13.215 -8.292 1.00 0.00 H new ATOM 522 N LYS A 34 8.158 -14.738 0.545 1.00 0.00 N ATOM 523 CA LYS A 34 7.761 -13.991 1.743 1.00 0.00 C ATOM 524 C LYS A 34 6.701 -12.932 1.395 1.00 0.00 C ATOM 525 O LYS A 34 5.743 -12.728 2.148 1.00 0.00 O ATOM 526 CB LYS A 34 8.977 -13.331 2.389 1.00 0.00 C ATOM 527 CG LYS A 34 8.713 -12.744 3.767 1.00 0.00 C ATOM 528 CD LYS A 34 9.945 -12.053 4.309 1.00 0.00 C ATOM 529 CE LYS A 34 9.728 -11.559 5.724 1.00 0.00 C ATOM 530 NZ LYS A 34 10.896 -10.811 6.235 1.00 0.00 N ATOM 0 H LYS A 34 9.155 -14.695 0.336 1.00 0.00 H new ATOM 0 HA LYS A 34 7.327 -14.693 2.455 1.00 0.00 H new ATOM 0 HB2 LYS A 34 9.776 -14.068 2.468 1.00 0.00 H new ATOM 0 HB3 LYS A 34 9.337 -12.539 1.733 1.00 0.00 H new ATOM 0 HG2 LYS A 34 7.888 -12.033 3.711 1.00 0.00 H new ATOM 0 HG3 LYS A 34 8.406 -13.536 4.450 1.00 0.00 H new ATOM 0 HD2 LYS A 34 10.789 -12.743 4.289 1.00 0.00 H new ATOM 0 HD3 LYS A 34 10.205 -11.213 3.665 1.00 0.00 H new ATOM 0 HE2 LYS A 34 8.846 -10.919 5.753 1.00 0.00 H new ATOM 0 HE3 LYS A 34 9.527 -12.408 6.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 10.706 -10.491 7.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 11.732 -11.429 6.232 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 11.073 -9.986 5.627 1.00 0.00 H new ATOM 544 N GLY A 35 6.870 -12.297 0.252 1.00 0.00 N ATOM 545 CA GLY A 35 5.904 -11.332 -0.213 1.00 0.00 C ATOM 546 C GLY A 35 6.468 -9.948 -0.212 1.00 0.00 C ATOM 547 O GLY A 35 6.435 -9.262 0.811 1.00 0.00 O ATOM 0 H GLY A 35 7.668 -12.434 -0.369 1.00 0.00 H new ATOM 0 HA2 GLY A 35 5.582 -11.594 -1.221 1.00 0.00 H new ATOM 0 HA3 GLY A 35 5.019 -11.366 0.423 1.00 0.00 H new ATOM 551 N VAL A 36 6.970 -9.522 -1.351 1.00 0.00 N ATOM 552 CA VAL A 36 7.613 -8.220 -1.444 1.00 0.00 C ATOM 553 C VAL A 36 6.566 -7.141 -1.615 1.00 0.00 C ATOM 554 O VAL A 36 5.966 -7.007 -2.670 1.00 0.00 O ATOM 555 CB VAL A 36 8.625 -8.145 -2.613 1.00 0.00 C ATOM 556 CG1 VAL A 36 9.408 -6.835 -2.587 1.00 0.00 C ATOM 557 CG2 VAL A 36 9.562 -9.331 -2.585 1.00 0.00 C ATOM 0 H VAL A 36 6.948 -10.051 -2.223 1.00 0.00 H new ATOM 0 HA VAL A 36 8.166 -8.066 -0.517 1.00 0.00 H new ATOM 0 HB VAL A 36 8.060 -8.175 -3.545 1.00 0.00 H new ATOM 0 HG11 VAL A 36 10.110 -6.814 -3.421 1.00 0.00 H new ATOM 0 HG12 VAL A 36 8.717 -5.996 -2.673 1.00 0.00 H new ATOM 0 HG13 VAL A 36 9.957 -6.758 -1.649 1.00 0.00 H new ATOM 0 HG21 VAL A 36 10.265 -9.259 -3.415 1.00 0.00 H new ATOM 0 HG22 VAL A 36 10.111 -9.339 -1.644 1.00 0.00 H new ATOM 0 HG23 VAL A 36 8.986 -10.252 -2.676 1.00 0.00 H new ATOM 567 N LYS A 37 6.315 -6.433 -0.568 1.00 0.00 N ATOM 568 CA LYS A 37 5.354 -5.364 -0.574 1.00 0.00 C ATOM 569 C LYS A 37 6.037 -4.075 -0.958 1.00 0.00 C ATOM 570 O LYS A 37 7.046 -3.717 -0.368 1.00 0.00 O ATOM 571 CB LYS A 37 4.721 -5.260 0.809 1.00 0.00 C ATOM 572 CG LYS A 37 3.944 -6.511 1.188 1.00 0.00 C ATOM 573 CD LYS A 37 3.350 -6.418 2.574 1.00 0.00 C ATOM 574 CE LYS A 37 2.459 -7.620 2.869 1.00 0.00 C ATOM 575 NZ LYS A 37 3.194 -8.904 2.813 1.00 0.00 N ATOM 0 H LYS A 37 6.773 -6.575 0.332 1.00 0.00 H new ATOM 0 HA LYS A 37 4.569 -5.563 -1.304 1.00 0.00 H new ATOM 0 HB2 LYS A 37 5.501 -5.082 1.550 1.00 0.00 H new ATOM 0 HB3 LYS A 37 4.053 -4.399 0.836 1.00 0.00 H new ATOM 0 HG2 LYS A 37 3.146 -6.674 0.463 1.00 0.00 H new ATOM 0 HG3 LYS A 37 4.605 -7.376 1.135 1.00 0.00 H new ATOM 0 HD2 LYS A 37 4.149 -6.363 3.313 1.00 0.00 H new ATOM 0 HD3 LYS A 37 2.769 -5.500 2.664 1.00 0.00 H new ATOM 0 HE2 LYS A 37 2.014 -7.504 3.857 1.00 0.00 H new ATOM 0 HE3 LYS A 37 1.639 -7.644 2.151 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 2.647 -9.639 3.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 3.332 -9.182 1.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 4.120 -8.795 3.274 1.00 0.00 H new ATOM 589 N ILE A 38 5.521 -3.406 -1.955 1.00 0.00 N ATOM 590 CA ILE A 38 6.093 -2.167 -2.423 1.00 0.00 C ATOM 591 C ILE A 38 4.991 -1.126 -2.500 1.00 0.00 C ATOM 592 O ILE A 38 3.840 -1.451 -2.815 1.00 0.00 O ATOM 593 CB ILE A 38 6.773 -2.332 -3.828 1.00 0.00 C ATOM 594 CG1 ILE A 38 7.832 -3.448 -3.784 1.00 0.00 C ATOM 595 CG2 ILE A 38 7.418 -1.018 -4.284 1.00 0.00 C ATOM 596 CD1 ILE A 38 8.548 -3.693 -5.099 1.00 0.00 C ATOM 0 H ILE A 38 4.691 -3.704 -2.468 1.00 0.00 H new ATOM 0 HA ILE A 38 6.868 -1.854 -1.724 1.00 0.00 H new ATOM 0 HB ILE A 38 5.999 -2.604 -4.546 1.00 0.00 H new ATOM 0 HG12 ILE A 38 8.572 -3.198 -3.024 1.00 0.00 H new ATOM 0 HG13 ILE A 38 7.351 -4.374 -3.469 1.00 0.00 H new ATOM 0 HG21 ILE A 38 7.882 -1.160 -5.260 1.00 0.00 H new ATOM 0 HG22 ILE A 38 6.655 -0.243 -4.354 1.00 0.00 H new ATOM 0 HG23 ILE A 38 8.177 -0.715 -3.562 1.00 0.00 H new ATOM 0 HD11 ILE A 38 9.275 -4.495 -4.973 1.00 0.00 H new ATOM 0 HD12 ILE A 38 7.822 -3.977 -5.861 1.00 0.00 H new ATOM 0 HD13 ILE A 38 9.062 -2.783 -5.409 1.00 0.00 H new ATOM 608 N GLY A 39 5.319 0.087 -2.164 1.00 0.00 N ATOM 609 CA GLY A 39 4.378 1.150 -2.238 1.00 0.00 C ATOM 610 C GLY A 39 4.962 2.316 -2.953 1.00 0.00 C ATOM 611 O GLY A 39 6.181 2.535 -2.904 1.00 0.00 O ATOM 0 H GLY A 39 6.244 0.360 -1.833 1.00 0.00 H new ATOM 0 HA2 GLY A 39 3.479 0.812 -2.754 1.00 0.00 H new ATOM 0 HA3 GLY A 39 4.076 1.446 -1.233 1.00 0.00 H new ATOM 615 N LEU A 40 4.135 3.029 -3.641 1.00 0.00 N ATOM 616 CA LEU A 40 4.545 4.200 -4.355 1.00 0.00 C ATOM 617 C LEU A 40 4.263 5.410 -3.494 1.00 0.00 C ATOM 618 O LEU A 40 3.144 5.594 -3.029 1.00 0.00 O ATOM 619 CB LEU A 40 3.808 4.295 -5.693 1.00 0.00 C ATOM 620 CG LEU A 40 4.154 5.491 -6.567 1.00 0.00 C ATOM 621 CD1 LEU A 40 5.569 5.377 -7.059 1.00 0.00 C ATOM 622 CD2 LEU A 40 3.209 5.594 -7.731 1.00 0.00 C ATOM 0 H LEU A 40 3.141 2.815 -3.727 1.00 0.00 H new ATOM 0 HA LEU A 40 5.612 4.150 -4.572 1.00 0.00 H new ATOM 0 HB2 LEU A 40 4.010 3.386 -6.260 1.00 0.00 H new ATOM 0 HB3 LEU A 40 2.737 4.315 -5.493 1.00 0.00 H new ATOM 0 HG LEU A 40 4.057 6.395 -5.966 1.00 0.00 H new ATOM 0 HD11 LEU A 40 5.807 6.238 -7.684 1.00 0.00 H new ATOM 0 HD12 LEU A 40 6.249 5.347 -6.208 1.00 0.00 H new ATOM 0 HD13 LEU A 40 5.679 4.463 -7.643 1.00 0.00 H new ATOM 0 HD21 LEU A 40 3.476 6.457 -8.341 1.00 0.00 H new ATOM 0 HD22 LEU A 40 3.274 4.688 -8.334 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.190 5.712 -7.363 1.00 0.00 H new ATOM 634 N PHE A 41 5.263 6.196 -3.269 1.00 0.00 N ATOM 635 CA PHE A 41 5.176 7.350 -2.410 1.00 0.00 C ATOM 636 C PHE A 41 5.574 8.581 -3.165 1.00 0.00 C ATOM 637 O PHE A 41 6.030 8.493 -4.296 1.00 0.00 O ATOM 638 CB PHE A 41 6.164 7.208 -1.259 1.00 0.00 C ATOM 639 CG PHE A 41 5.957 6.030 -0.377 1.00 0.00 C ATOM 640 CD1 PHE A 41 5.060 6.087 0.660 1.00 0.00 C ATOM 641 CD2 PHE A 41 6.679 4.865 -0.577 1.00 0.00 C ATOM 642 CE1 PHE A 41 4.879 5.012 1.486 1.00 0.00 C ATOM 643 CE2 PHE A 41 6.499 3.784 0.244 1.00 0.00 C ATOM 644 CZ PHE A 41 5.597 3.859 1.278 1.00 0.00 C ATOM 0 H PHE A 41 6.186 6.059 -3.681 1.00 0.00 H new ATOM 0 HA PHE A 41 4.151 7.426 -2.048 1.00 0.00 H new ATOM 0 HB2 PHE A 41 7.171 7.157 -1.673 1.00 0.00 H new ATOM 0 HB3 PHE A 41 6.115 8.110 -0.648 1.00 0.00 H new ATOM 0 HD1 PHE A 41 4.491 6.990 0.826 1.00 0.00 H new ATOM 0 HD2 PHE A 41 7.390 4.809 -1.388 1.00 0.00 H new ATOM 0 HE1 PHE A 41 4.173 5.069 2.301 1.00 0.00 H new ATOM 0 HE2 PHE A 41 7.063 2.878 0.080 1.00 0.00 H new ATOM 0 HZ PHE A 41 5.452 3.009 1.929 1.00 0.00 H new ATOM 654 N LYS A 42 5.422 9.707 -2.537 1.00 0.00 N ATOM 655 CA LYS A 42 5.927 10.944 -3.050 1.00 0.00 C ATOM 656 C LYS A 42 6.796 11.550 -1.979 1.00 0.00 C ATOM 657 O LYS A 42 6.356 11.697 -0.842 1.00 0.00 O ATOM 658 CB LYS A 42 4.806 11.933 -3.415 1.00 0.00 C ATOM 659 CG LYS A 42 5.346 13.249 -3.980 1.00 0.00 C ATOM 660 CD LYS A 42 4.260 14.291 -4.189 1.00 0.00 C ATOM 661 CE LYS A 42 4.868 15.596 -4.699 1.00 0.00 C ATOM 662 NZ LYS A 42 3.876 16.683 -4.817 1.00 0.00 N ATOM 0 H LYS A 42 4.938 9.794 -1.643 1.00 0.00 H new ATOM 0 HA LYS A 42 6.483 10.745 -3.966 1.00 0.00 H new ATOM 0 HB2 LYS A 42 4.143 11.472 -4.147 1.00 0.00 H new ATOM 0 HB3 LYS A 42 4.206 12.141 -2.529 1.00 0.00 H new ATOM 0 HG2 LYS A 42 6.100 13.648 -3.301 1.00 0.00 H new ATOM 0 HG3 LYS A 42 5.843 13.054 -4.930 1.00 0.00 H new ATOM 0 HD2 LYS A 42 3.524 13.921 -4.903 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.733 14.469 -3.252 1.00 0.00 H new ATOM 0 HE2 LYS A 42 5.664 15.909 -4.023 1.00 0.00 H new ATOM 0 HE3 LYS A 42 5.326 15.422 -5.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 4.344 17.543 -5.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 3.129 16.400 -5.483 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 3.456 16.872 -3.885 1.00 0.00 H new ATOM 676 N ASP A 43 8.020 11.857 -2.316 1.00 0.00 N ATOM 677 CA ASP A 43 8.914 12.498 -1.369 1.00 0.00 C ATOM 678 C ASP A 43 8.546 13.967 -1.312 1.00 0.00 C ATOM 679 O ASP A 43 8.577 14.647 -2.331 1.00 0.00 O ATOM 680 CB ASP A 43 10.382 12.328 -1.777 1.00 0.00 C ATOM 681 CG ASP A 43 11.340 13.052 -0.842 1.00 0.00 C ATOM 682 OD1 ASP A 43 11.539 14.269 -1.019 1.00 0.00 O ATOM 683 OD2 ASP A 43 11.910 12.424 0.052 1.00 0.00 O ATOM 0 H ASP A 43 8.427 11.677 -3.234 1.00 0.00 H new ATOM 0 HA ASP A 43 8.804 12.034 -0.389 1.00 0.00 H new ATOM 0 HB2 ASP A 43 10.630 11.267 -1.793 1.00 0.00 H new ATOM 0 HB3 ASP A 43 10.518 12.703 -2.791 1.00 0.00 H new ATOM 688 N PRO A 44 8.164 14.468 -0.146 1.00 0.00 N ATOM 689 CA PRO A 44 7.673 15.841 0.004 1.00 0.00 C ATOM 690 C PRO A 44 8.752 16.936 -0.114 1.00 0.00 C ATOM 691 O PRO A 44 8.427 18.126 -0.221 1.00 0.00 O ATOM 692 CB PRO A 44 7.061 15.840 1.406 1.00 0.00 C ATOM 693 CG PRO A 44 7.791 14.770 2.146 1.00 0.00 C ATOM 694 CD PRO A 44 8.141 13.725 1.133 1.00 0.00 C ATOM 0 HA PRO A 44 6.981 16.089 -0.801 1.00 0.00 H new ATOM 0 HB2 PRO A 44 7.183 16.809 1.891 1.00 0.00 H new ATOM 0 HB3 PRO A 44 5.991 15.635 1.369 1.00 0.00 H new ATOM 0 HG2 PRO A 44 8.688 15.168 2.621 1.00 0.00 H new ATOM 0 HG3 PRO A 44 7.170 14.352 2.938 1.00 0.00 H new ATOM 0 HD2 PRO A 44 9.107 13.267 1.347 1.00 0.00 H new ATOM 0 HD3 PRO A 44 7.404 12.922 1.116 1.00 0.00 H new ATOM 702 N GLU A 45 10.010 16.560 -0.084 1.00 0.00 N ATOM 703 CA GLU A 45 11.076 17.538 -0.152 1.00 0.00 C ATOM 704 C GLU A 45 11.633 17.678 -1.559 1.00 0.00 C ATOM 705 O GLU A 45 12.053 18.776 -1.975 1.00 0.00 O ATOM 706 CB GLU A 45 12.163 17.232 0.866 1.00 0.00 C ATOM 707 CG GLU A 45 11.669 17.350 2.298 1.00 0.00 C ATOM 708 CD GLU A 45 12.734 17.075 3.307 1.00 0.00 C ATOM 709 OE1 GLU A 45 13.581 17.955 3.551 1.00 0.00 O ATOM 710 OE2 GLU A 45 12.754 15.980 3.880 1.00 0.00 O ATOM 0 H GLU A 45 10.321 15.591 -0.013 1.00 0.00 H new ATOM 0 HA GLU A 45 10.649 18.507 0.107 1.00 0.00 H new ATOM 0 HB2 GLU A 45 12.541 16.224 0.697 1.00 0.00 H new ATOM 0 HB3 GLU A 45 12.999 17.915 0.716 1.00 0.00 H new ATOM 0 HG2 GLU A 45 11.274 18.353 2.459 1.00 0.00 H new ATOM 0 HG3 GLU A 45 10.844 16.654 2.450 1.00 0.00 H new ATOM 717 N THR A 46 11.664 16.589 -2.280 1.00 0.00 N ATOM 718 CA THR A 46 12.117 16.599 -3.650 1.00 0.00 C ATOM 719 C THR A 46 10.936 16.763 -4.602 1.00 0.00 C ATOM 720 O THR A 46 11.038 17.418 -5.643 1.00 0.00 O ATOM 721 CB THR A 46 12.904 15.312 -3.982 1.00 0.00 C ATOM 722 OG1 THR A 46 12.114 14.171 -3.644 1.00 0.00 O ATOM 723 CG2 THR A 46 14.206 15.259 -3.202 1.00 0.00 C ATOM 0 H THR A 46 11.378 15.672 -1.938 1.00 0.00 H new ATOM 0 HA THR A 46 12.788 17.449 -3.778 1.00 0.00 H new ATOM 0 HB THR A 46 13.131 15.313 -5.048 1.00 0.00 H new ATOM 0 HG1 THR A 46 12.665 13.363 -3.704 1.00 0.00 H new ATOM 0 HG21 THR A 46 14.743 14.344 -3.452 1.00 0.00 H new ATOM 0 HG22 THR A 46 14.820 16.122 -3.460 1.00 0.00 H new ATOM 0 HG23 THR A 46 13.991 15.273 -2.134 1.00 0.00 H new ATOM 731 N GLY A 47 9.814 16.191 -4.223 1.00 0.00 N ATOM 732 CA GLY A 47 8.635 16.287 -5.008 1.00 0.00 C ATOM 733 C GLY A 47 8.570 15.230 -6.074 1.00 0.00 C ATOM 734 O GLY A 47 8.012 15.454 -7.143 1.00 0.00 O ATOM 0 H GLY A 47 9.709 15.652 -3.364 1.00 0.00 H new ATOM 0 HA2 GLY A 47 7.762 16.201 -4.361 1.00 0.00 H new ATOM 0 HA3 GLY A 47 8.590 17.272 -5.473 1.00 0.00 H new ATOM 738 N LYS A 48 9.139 14.086 -5.817 1.00 0.00 N ATOM 739 CA LYS A 48 9.107 13.031 -6.800 1.00 0.00 C ATOM 740 C LYS A 48 8.500 11.774 -6.225 1.00 0.00 C ATOM 741 O LYS A 48 8.561 11.538 -5.013 1.00 0.00 O ATOM 742 CB LYS A 48 10.501 12.765 -7.385 1.00 0.00 C ATOM 743 CG LYS A 48 11.539 12.267 -6.383 1.00 0.00 C ATOM 744 CD LYS A 48 12.928 12.188 -7.011 1.00 0.00 C ATOM 745 CE LYS A 48 12.972 11.241 -8.207 1.00 0.00 C ATOM 746 NZ LYS A 48 14.291 11.247 -8.863 1.00 0.00 N ATOM 0 H LYS A 48 9.625 13.858 -4.950 1.00 0.00 H new ATOM 0 HA LYS A 48 8.471 13.362 -7.621 1.00 0.00 H new ATOM 0 HB2 LYS A 48 10.408 12.030 -8.184 1.00 0.00 H new ATOM 0 HB3 LYS A 48 10.869 13.685 -7.839 1.00 0.00 H new ATOM 0 HG2 LYS A 48 11.565 12.935 -5.522 1.00 0.00 H new ATOM 0 HG3 LYS A 48 11.248 11.283 -6.015 1.00 0.00 H new ATOM 0 HD2 LYS A 48 13.238 13.184 -7.328 1.00 0.00 H new ATOM 0 HD3 LYS A 48 13.645 11.855 -6.260 1.00 0.00 H new ATOM 0 HE2 LYS A 48 12.735 10.229 -7.878 1.00 0.00 H new ATOM 0 HE3 LYS A 48 12.207 11.530 -8.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 14.280 10.591 -9.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 14.507 12.207 -9.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 15.018 10.947 -8.183 1.00 0.00 H new ATOM 760 N TYR A 49 7.897 10.996 -7.079 1.00 0.00 N ATOM 761 CA TYR A 49 7.280 9.758 -6.694 1.00 0.00 C ATOM 762 C TYR A 49 8.287 8.646 -6.744 1.00 0.00 C ATOM 763 O TYR A 49 9.010 8.497 -7.737 1.00 0.00 O ATOM 764 CB TYR A 49 6.077 9.433 -7.590 1.00 0.00 C ATOM 765 CG TYR A 49 4.886 10.338 -7.370 1.00 0.00 C ATOM 766 CD1 TYR A 49 4.795 11.584 -7.983 1.00 0.00 C ATOM 767 CD2 TYR A 49 3.852 9.945 -6.534 1.00 0.00 C ATOM 768 CE1 TYR A 49 3.704 12.406 -7.765 1.00 0.00 C ATOM 769 CE2 TYR A 49 2.765 10.760 -6.314 1.00 0.00 C ATOM 770 CZ TYR A 49 2.692 11.983 -6.928 1.00 0.00 C ATOM 771 OH TYR A 49 1.604 12.796 -6.696 1.00 0.00 O ATOM 0 H TYR A 49 7.819 11.206 -8.074 1.00 0.00 H new ATOM 0 HA TYR A 49 6.914 9.862 -5.672 1.00 0.00 H new ATOM 0 HB2 TYR A 49 6.385 9.501 -8.633 1.00 0.00 H new ATOM 0 HB3 TYR A 49 5.774 8.401 -7.414 1.00 0.00 H new ATOM 0 HD1 TYR A 49 5.588 11.914 -8.638 1.00 0.00 H new ATOM 0 HD2 TYR A 49 3.900 8.982 -6.047 1.00 0.00 H new ATOM 0 HE1 TYR A 49 3.645 13.371 -8.246 1.00 0.00 H new ATOM 0 HE2 TYR A 49 1.970 10.436 -5.658 1.00 0.00 H new ATOM 0 HH TYR A 49 0.984 12.346 -6.084 1.00 0.00 H new ATOM 781 N PHE A 50 8.370 7.890 -5.687 1.00 0.00 N ATOM 782 CA PHE A 50 9.293 6.801 -5.636 1.00 0.00 C ATOM 783 C PHE A 50 8.595 5.585 -5.080 1.00 0.00 C ATOM 784 O PHE A 50 7.780 5.694 -4.165 1.00 0.00 O ATOM 785 CB PHE A 50 10.539 7.165 -4.770 1.00 0.00 C ATOM 786 CG PHE A 50 10.286 7.335 -3.273 1.00 0.00 C ATOM 787 CD1 PHE A 50 9.693 8.484 -2.762 1.00 0.00 C ATOM 788 CD2 PHE A 50 10.651 6.330 -2.384 1.00 0.00 C ATOM 789 CE1 PHE A 50 9.470 8.619 -1.396 1.00 0.00 C ATOM 790 CE2 PHE A 50 10.433 6.464 -1.027 1.00 0.00 C ATOM 791 CZ PHE A 50 9.843 7.603 -0.530 1.00 0.00 C ATOM 0 H PHE A 50 7.805 8.012 -4.847 1.00 0.00 H new ATOM 0 HA PHE A 50 9.646 6.586 -6.645 1.00 0.00 H new ATOM 0 HB2 PHE A 50 11.291 6.388 -4.906 1.00 0.00 H new ATOM 0 HB3 PHE A 50 10.966 8.092 -5.154 1.00 0.00 H new ATOM 0 HD1 PHE A 50 9.403 9.279 -3.432 1.00 0.00 H new ATOM 0 HD2 PHE A 50 11.113 5.429 -2.761 1.00 0.00 H new ATOM 0 HE1 PHE A 50 9.006 9.515 -1.010 1.00 0.00 H new ATOM 0 HE2 PHE A 50 10.727 5.672 -0.354 1.00 0.00 H new ATOM 0 HZ PHE A 50 9.671 7.705 0.531 1.00 0.00 H new ATOM 801 N ARG A 51 8.868 4.458 -5.643 1.00 0.00 N ATOM 802 CA ARG A 51 8.358 3.238 -5.140 1.00 0.00 C ATOM 803 C ARG A 51 9.398 2.620 -4.230 1.00 0.00 C ATOM 804 O ARG A 51 10.579 2.567 -4.571 1.00 0.00 O ATOM 805 CB ARG A 51 7.947 2.322 -6.291 1.00 0.00 C ATOM 806 CG ARG A 51 9.056 1.937 -7.263 1.00 0.00 C ATOM 807 CD ARG A 51 8.476 1.271 -8.497 1.00 0.00 C ATOM 808 NE ARG A 51 7.635 2.204 -9.268 1.00 0.00 N ATOM 809 CZ ARG A 51 6.882 1.870 -10.325 1.00 0.00 C ATOM 810 NH1 ARG A 51 6.910 0.625 -10.799 1.00 0.00 N ATOM 811 NH2 ARG A 51 6.122 2.794 -10.925 1.00 0.00 N ATOM 0 H ARG A 51 9.456 4.361 -6.471 1.00 0.00 H new ATOM 0 HA ARG A 51 7.456 3.407 -4.551 1.00 0.00 H new ATOM 0 HB2 ARG A 51 7.526 1.409 -5.871 1.00 0.00 H new ATOM 0 HB3 ARG A 51 7.151 2.811 -6.853 1.00 0.00 H new ATOM 0 HG2 ARG A 51 9.618 2.825 -7.552 1.00 0.00 H new ATOM 0 HG3 ARG A 51 9.757 1.261 -6.774 1.00 0.00 H new ATOM 0 HD2 ARG A 51 9.285 0.903 -9.128 1.00 0.00 H new ATOM 0 HD3 ARG A 51 7.884 0.405 -8.200 1.00 0.00 H new ATOM 0 HE ARG A 51 7.625 3.181 -8.974 1.00 0.00 H new ATOM 0 HH11 ARG A 51 7.505 -0.076 -10.357 1.00 0.00 H new ATOM 0 HH12 ARG A 51 6.336 0.373 -11.604 1.00 0.00 H new ATOM 0 HH21 ARG A 51 6.116 3.753 -10.578 1.00 0.00 H new ATOM 0 HH22 ARG A 51 5.549 2.539 -11.730 1.00 0.00 H new ATOM 825 N HIS A 52 8.988 2.209 -3.075 1.00 0.00 N ATOM 826 CA HIS A 52 9.902 1.683 -2.092 1.00 0.00 C ATOM 827 C HIS A 52 9.255 0.485 -1.437 1.00 0.00 C ATOM 828 O HIS A 52 8.026 0.427 -1.344 1.00 0.00 O ATOM 829 CB HIS A 52 10.181 2.771 -1.039 1.00 0.00 C ATOM 830 CG HIS A 52 11.301 2.474 -0.080 1.00 0.00 C ATOM 831 ND1 HIS A 52 11.149 1.714 1.053 1.00 0.00 N ATOM 832 CD2 HIS A 52 12.586 2.880 -0.079 1.00 0.00 C ATOM 833 CE1 HIS A 52 12.282 1.671 1.707 1.00 0.00 C ATOM 834 NE2 HIS A 52 13.170 2.368 1.044 1.00 0.00 N ATOM 0 H HIS A 52 8.012 2.225 -2.778 1.00 0.00 H new ATOM 0 HA HIS A 52 10.842 1.386 -2.557 1.00 0.00 H new ATOM 0 HB2 HIS A 52 10.407 3.703 -1.557 1.00 0.00 H new ATOM 0 HB3 HIS A 52 9.270 2.938 -0.465 1.00 0.00 H new ATOM 0 HD1 HIS A 52 10.286 1.253 1.341 1.00 0.00 H new ATOM 0 HD2 HIS A 52 13.064 3.495 -0.827 1.00 0.00 H new ATOM 0 HE1 HIS A 52 12.455 1.149 2.636 1.00 0.00 H new ATOM 843 N LYS A 53 10.059 -0.461 -1.003 1.00 0.00 N ATOM 844 CA LYS A 53 9.559 -1.630 -0.329 1.00 0.00 C ATOM 845 C LYS A 53 8.968 -1.223 1.023 1.00 0.00 C ATOM 846 O LYS A 53 9.482 -0.317 1.702 1.00 0.00 O ATOM 847 CB LYS A 53 10.670 -2.681 -0.131 1.00 0.00 C ATOM 848 CG LYS A 53 10.160 -3.969 0.493 1.00 0.00 C ATOM 849 CD LYS A 53 11.259 -4.957 0.808 1.00 0.00 C ATOM 850 CE LYS A 53 10.665 -6.184 1.482 1.00 0.00 C ATOM 851 NZ LYS A 53 11.680 -7.171 1.877 1.00 0.00 N ATOM 0 H LYS A 53 11.073 -0.438 -1.109 1.00 0.00 H new ATOM 0 HA LYS A 53 8.783 -2.081 -0.947 1.00 0.00 H new ATOM 0 HB2 LYS A 53 11.127 -2.906 -1.095 1.00 0.00 H new ATOM 0 HB3 LYS A 53 11.452 -2.261 0.502 1.00 0.00 H new ATOM 0 HG2 LYS A 53 9.621 -3.732 1.410 1.00 0.00 H new ATOM 0 HG3 LYS A 53 9.445 -4.435 -0.185 1.00 0.00 H new ATOM 0 HD2 LYS A 53 11.775 -5.247 -0.108 1.00 0.00 H new ATOM 0 HD3 LYS A 53 12.001 -4.495 1.459 1.00 0.00 H new ATOM 0 HE2 LYS A 53 10.107 -5.872 2.365 1.00 0.00 H new ATOM 0 HE3 LYS A 53 9.953 -6.655 0.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 11.253 -7.870 2.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 12.043 -7.653 1.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 12.463 -6.689 2.363 1.00 0.00 H new ATOM 865 N LEU A 54 7.903 -1.851 1.380 1.00 0.00 N ATOM 866 CA LEU A 54 7.212 -1.593 2.615 1.00 0.00 C ATOM 867 C LEU A 54 7.669 -2.651 3.626 1.00 0.00 C ATOM 868 O LEU A 54 8.525 -3.489 3.295 1.00 0.00 O ATOM 869 CB LEU A 54 5.700 -1.745 2.380 1.00 0.00 C ATOM 870 CG LEU A 54 5.123 -1.028 1.170 1.00 0.00 C ATOM 871 CD1 LEU A 54 3.648 -1.330 1.023 1.00 0.00 C ATOM 872 CD2 LEU A 54 5.335 0.448 1.308 1.00 0.00 C ATOM 0 H LEU A 54 7.469 -2.579 0.813 1.00 0.00 H new ATOM 0 HA LEU A 54 7.425 -0.588 2.980 1.00 0.00 H new ATOM 0 HB2 LEU A 54 5.475 -2.807 2.286 1.00 0.00 H new ATOM 0 HB3 LEU A 54 5.180 -1.387 3.268 1.00 0.00 H new ATOM 0 HG LEU A 54 5.636 -1.383 0.276 1.00 0.00 H new ATOM 0 HD11 LEU A 54 3.255 -0.807 0.151 1.00 0.00 H new ATOM 0 HD12 LEU A 54 3.507 -2.403 0.896 1.00 0.00 H new ATOM 0 HD13 LEU A 54 3.118 -0.997 1.915 1.00 0.00 H new ATOM 0 HD21 LEU A 54 4.920 0.958 0.439 1.00 0.00 H new ATOM 0 HD22 LEU A 54 4.837 0.804 2.210 1.00 0.00 H new ATOM 0 HD23 LEU A 54 6.403 0.657 1.376 1.00 0.00 H new ATOM 884 N PRO A 55 7.161 -2.630 4.869 1.00 0.00 N ATOM 885 CA PRO A 55 7.426 -3.689 5.811 1.00 0.00 C ATOM 886 C PRO A 55 6.810 -4.973 5.268 1.00 0.00 C ATOM 887 O PRO A 55 5.695 -4.958 4.730 1.00 0.00 O ATOM 888 CB PRO A 55 6.721 -3.222 7.099 1.00 0.00 C ATOM 889 CG PRO A 55 6.571 -1.757 6.916 1.00 0.00 C ATOM 890 CD PRO A 55 6.323 -1.584 5.459 1.00 0.00 C ATOM 0 HA PRO A 55 8.484 -3.886 5.987 1.00 0.00 H new ATOM 0 HB2 PRO A 55 5.754 -3.710 7.224 1.00 0.00 H new ATOM 0 HB3 PRO A 55 7.312 -3.455 7.985 1.00 0.00 H new ATOM 0 HG2 PRO A 55 5.743 -1.366 7.508 1.00 0.00 H new ATOM 0 HG3 PRO A 55 7.468 -1.224 7.231 1.00 0.00 H new ATOM 0 HD2 PRO A 55 5.271 -1.717 5.208 1.00 0.00 H new ATOM 0 HD3 PRO A 55 6.610 -0.591 5.114 1.00 0.00 H new ATOM 898 N ASP A 56 7.526 -6.056 5.385 1.00 0.00 N ATOM 899 CA ASP A 56 7.136 -7.350 4.807 1.00 0.00 C ATOM 900 C ASP A 56 5.791 -7.861 5.353 1.00 0.00 C ATOM 901 O ASP A 56 5.128 -8.687 4.717 1.00 0.00 O ATOM 902 CB ASP A 56 8.241 -8.396 5.047 1.00 0.00 C ATOM 903 CG ASP A 56 9.591 -8.032 4.421 1.00 0.00 C ATOM 904 OD1 ASP A 56 10.201 -7.020 4.837 1.00 0.00 O ATOM 905 OD2 ASP A 56 10.102 -8.786 3.554 1.00 0.00 O ATOM 0 H ASP A 56 8.413 -6.085 5.888 1.00 0.00 H new ATOM 0 HA ASP A 56 7.007 -7.195 3.736 1.00 0.00 H new ATOM 0 HB2 ASP A 56 8.374 -8.529 6.121 1.00 0.00 H new ATOM 0 HB3 ASP A 56 7.913 -9.355 4.645 1.00 0.00 H new ATOM 910 N ASP A 57 5.387 -7.349 6.498 1.00 0.00 N ATOM 911 CA ASP A 57 4.135 -7.749 7.159 1.00 0.00 C ATOM 912 C ASP A 57 3.104 -6.582 7.155 1.00 0.00 C ATOM 913 O ASP A 57 2.063 -6.640 7.804 1.00 0.00 O ATOM 914 CB ASP A 57 4.467 -8.231 8.603 1.00 0.00 C ATOM 915 CG ASP A 57 3.267 -8.583 9.478 1.00 0.00 C ATOM 916 OD1 ASP A 57 2.500 -9.514 9.142 1.00 0.00 O ATOM 917 OD2 ASP A 57 3.108 -7.957 10.560 1.00 0.00 O ATOM 0 H ASP A 57 5.912 -6.639 7.009 1.00 0.00 H new ATOM 0 HA ASP A 57 3.672 -8.570 6.612 1.00 0.00 H new ATOM 0 HB2 ASP A 57 5.112 -9.107 8.534 1.00 0.00 H new ATOM 0 HB3 ASP A 57 5.041 -7.451 9.103 1.00 0.00 H new ATOM 922 N TYR A 58 3.380 -5.544 6.391 1.00 0.00 N ATOM 923 CA TYR A 58 2.500 -4.368 6.336 1.00 0.00 C ATOM 924 C TYR A 58 1.152 -4.741 5.685 1.00 0.00 C ATOM 925 O TYR A 58 1.132 -5.328 4.604 1.00 0.00 O ATOM 926 CB TYR A 58 3.196 -3.271 5.547 1.00 0.00 C ATOM 927 CG TYR A 58 2.638 -1.884 5.725 1.00 0.00 C ATOM 928 CD1 TYR A 58 2.570 -1.310 6.985 1.00 0.00 C ATOM 929 CD2 TYR A 58 2.233 -1.127 4.639 1.00 0.00 C ATOM 930 CE1 TYR A 58 2.115 -0.030 7.159 1.00 0.00 C ATOM 931 CE2 TYR A 58 1.765 0.161 4.804 1.00 0.00 C ATOM 932 CZ TYR A 58 1.710 0.700 6.072 1.00 0.00 C ATOM 933 OH TYR A 58 1.288 1.979 6.257 1.00 0.00 O ATOM 0 H TYR A 58 4.205 -5.480 5.795 1.00 0.00 H new ATOM 0 HA TYR A 58 2.296 -4.010 7.345 1.00 0.00 H new ATOM 0 HB2 TYR A 58 4.249 -3.258 5.829 1.00 0.00 H new ATOM 0 HB3 TYR A 58 3.153 -3.527 4.488 1.00 0.00 H new ATOM 0 HD1 TYR A 58 2.882 -1.883 7.846 1.00 0.00 H new ATOM 0 HD2 TYR A 58 2.284 -1.551 3.647 1.00 0.00 H new ATOM 0 HE1 TYR A 58 2.076 0.402 8.148 1.00 0.00 H new ATOM 0 HE2 TYR A 58 1.446 0.740 3.950 1.00 0.00 H new ATOM 0 HH TYR A 58 0.741 2.257 5.493 1.00 0.00 H new ATOM 943 N PRO A 59 0.021 -4.432 6.343 1.00 0.00 N ATOM 944 CA PRO A 59 -1.297 -4.804 5.844 1.00 0.00 C ATOM 945 C PRO A 59 -1.744 -3.986 4.624 1.00 0.00 C ATOM 946 O PRO A 59 -2.304 -2.882 4.747 1.00 0.00 O ATOM 947 CB PRO A 59 -2.221 -4.572 7.039 1.00 0.00 C ATOM 948 CG PRO A 59 -1.537 -3.529 7.855 1.00 0.00 C ATOM 949 CD PRO A 59 -0.060 -3.708 7.631 1.00 0.00 C ATOM 0 HA PRO A 59 -1.306 -5.833 5.483 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -3.207 -4.238 6.717 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -2.366 -5.489 7.610 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -1.856 -2.531 7.555 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -1.785 -3.639 8.911 1.00 0.00 H new ATOM 0 HD2 PRO A 59 0.456 -2.749 7.583 1.00 0.00 H new ATOM 0 HD3 PRO A 59 0.400 -4.277 8.439 1.00 0.00 H new ATOM 957 N ILE A 60 -1.457 -4.502 3.459 1.00 0.00 N ATOM 958 CA ILE A 60 -1.852 -3.869 2.240 1.00 0.00 C ATOM 959 C ILE A 60 -2.878 -4.714 1.522 1.00 0.00 C ATOM 960 O ILE A 60 -3.987 -4.221 1.285 1.00 0.00 O ATOM 961 CB ILE A 60 -0.671 -3.492 1.306 1.00 0.00 C ATOM 962 CG1 ILE A 60 0.173 -4.709 0.905 1.00 0.00 C ATOM 963 CG2 ILE A 60 0.197 -2.435 1.975 1.00 0.00 C ATOM 964 CD1 ILE A 60 1.215 -4.392 -0.144 1.00 0.00 C ATOM 965 OXT ILE A 60 -2.614 -5.920 1.288 1.00 0.00 O ATOM 0 H ILE A 60 -0.942 -5.374 3.334 1.00 0.00 H new ATOM 0 HA ILE A 60 -2.301 -2.916 2.521 1.00 0.00 H new ATOM 0 HB ILE A 60 -1.095 -3.089 0.386 1.00 0.00 H new ATOM 0 HG12 ILE A 60 0.668 -5.107 1.791 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -0.486 -5.492 0.529 1.00 0.00 H new ATOM 0 HG21 ILE A 60 1.025 -2.173 1.316 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -0.402 -1.547 2.176 1.00 0.00 H new ATOM 0 HG23 ILE A 60 0.590 -2.827 2.913 1.00 0.00 H new ATOM 0 HD11 ILE A 60 1.777 -5.295 -0.383 1.00 0.00 H new ATOM 0 HD12 ILE A 60 0.724 -4.021 -1.044 1.00 0.00 H new ATOM 0 HD13 ILE A 60 1.896 -3.631 0.238 1.00 0.00 H new