USER MOD reduce.3.24.130724 H: found=0, std=0, add=464, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 462 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 1 TRP N :NH3+ 127:sc= 0.111 (180deg=0) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 150:sc= -1.9! (180deg=-3.46!) USER MOD Single : A 19 GLN : amide:sc= -0.0398 X(o=-0.04,f=-0.21) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 136:sc= 2.88 USER MOD Single : A 24 TYR OH : rot 15:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0463) USER MOD Single : A 28 THR OG1 : rot 180:sc=-0.00504 USER MOD Single : A 30 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.000245) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 SER OG : rot -73:sc= 0.905 USER MOD Single : A 40 CYS SG : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= 1.77 K(o=1.8,f=-11!) USER MOD Single : A 45 ASN : amide:sc= 0.607 K(o=0.61,f=-1.1) USER MOD Single : A 48 GLN : amide:sc= 0.548 K(o=0.55,f=-15!) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 152:sc= 0 (180deg=-0.133) USER MOD Single : A 56 LYS NZ :NH3+ -159:sc= -0.045 (180deg=-0.333) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N TRP A 1 12.637 -12.749 3.212 1.00 0.00 N ATOM 2 CA TRP A 1 12.097 -11.824 2.260 1.00 0.00 C ATOM 3 C TRP A 1 13.193 -10.812 1.993 1.00 0.00 C ATOM 4 O TRP A 1 14.018 -10.511 2.851 1.00 0.00 O ATOM 5 CB TRP A 1 10.715 -11.215 2.730 1.00 0.00 C ATOM 6 CG TRP A 1 10.247 -9.886 2.147 1.00 0.00 C ATOM 7 CD1 TRP A 1 9.372 -9.627 1.129 1.00 0.00 C ATOM 8 CD2 TRP A 1 10.703 -8.600 2.615 1.00 0.00 C ATOM 9 NE1 TRP A 1 9.271 -8.293 0.912 1.00 0.00 N ATOM 10 CE2 TRP A 1 10.099 -7.637 1.791 1.00 0.00 C ATOM 11 CE3 TRP A 1 11.563 -8.224 3.652 1.00 0.00 C ATOM 12 CZ2 TRP A 1 10.351 -6.290 1.977 1.00 0.00 C ATOM 13 CZ3 TRP A 1 11.776 -6.853 3.867 1.00 0.00 C ATOM 14 CH2 TRP A 1 11.191 -5.896 3.026 1.00 0.00 C ATOM 0 H1 TRP A 1 11.992 -12.828 4.024 1.00 0.00 H new ATOM 0 H2 TRP A 1 12.748 -13.682 2.765 1.00 0.00 H new ATOM 0 H3 TRP A 1 13.564 -12.409 3.539 1.00 0.00 H new ATOM 0 HA TRP A 1 11.827 -12.310 1.323 1.00 0.00 H new ATOM 0 HB2 TRP A 1 9.943 -11.955 2.519 1.00 0.00 H new ATOM 0 HB3 TRP A 1 10.759 -11.100 3.813 1.00 0.00 H new ATOM 0 HD1 TRP A 1 8.835 -10.382 0.574 1.00 0.00 H new ATOM 0 HE1 TRP A 1 8.678 -7.849 0.211 1.00 0.00 H new ATOM 0 HE3 TRP A 1 12.049 -8.966 4.269 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 9.907 -5.554 1.324 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 12.398 -6.532 4.690 1.00 0.00 H new ATOM 0 HH2 TRP A 1 11.390 -4.847 3.188 1.00 0.00 H new ATOM 25 N GLN A 2 13.191 -10.243 0.770 1.00 0.00 N ATOM 26 CA GLN A 2 14.032 -9.168 0.301 1.00 0.00 C ATOM 27 C GLN A 2 13.007 -8.321 -0.433 1.00 0.00 C ATOM 28 O GLN A 2 12.097 -8.928 -1.003 1.00 0.00 O ATOM 29 CB GLN A 2 15.143 -9.661 -0.655 1.00 0.00 C ATOM 30 CG GLN A 2 16.256 -10.428 0.092 1.00 0.00 C ATOM 31 CD GLN A 2 17.448 -10.710 -0.801 1.00 0.00 C ATOM 32 OE1 GLN A 2 18.561 -10.287 -0.528 1.00 0.00 O ATOM 33 NE2 GLN A 2 17.262 -11.456 -1.905 1.00 0.00 N ATOM 0 H GLN A 2 12.547 -10.560 0.045 1.00 0.00 H new ATOM 0 HA GLN A 2 14.580 -8.654 1.090 1.00 0.00 H new ATOM 0 HB2 GLN A 2 14.705 -10.308 -1.415 1.00 0.00 H new ATOM 0 HB3 GLN A 2 15.578 -8.807 -1.175 1.00 0.00 H new ATOM 0 HG2 GLN A 2 16.579 -9.847 0.956 1.00 0.00 H new ATOM 0 HG3 GLN A 2 15.856 -11.369 0.471 1.00 0.00 H new ATOM 0 HE21 GLN A 2 16.332 -11.809 -2.132 1.00 0.00 H new ATOM 0 HE22 GLN A 2 18.051 -11.669 -2.515 1.00 0.00 H new ATOM 42 N PRO A 3 13.058 -6.976 -0.462 1.00 0.00 N ATOM 43 CA PRO A 3 11.963 -6.141 -0.948 1.00 0.00 C ATOM 44 C PRO A 3 11.821 -6.100 -2.499 1.00 0.00 C ATOM 45 O PRO A 3 12.825 -5.863 -3.170 1.00 0.00 O ATOM 46 CB PRO A 3 12.235 -4.758 -0.326 1.00 0.00 C ATOM 47 CG PRO A 3 13.750 -4.741 -0.064 1.00 0.00 C ATOM 48 CD PRO A 3 14.093 -6.201 0.210 1.00 0.00 C ATOM 0 HA PRO A 3 10.997 -6.548 -0.649 1.00 0.00 H new ATOM 0 HB2 PRO A 3 11.941 -3.955 -1.002 1.00 0.00 H new ATOM 0 HB3 PRO A 3 11.672 -4.621 0.597 1.00 0.00 H new ATOM 0 HG2 PRO A 3 14.299 -4.356 -0.923 1.00 0.00 H new ATOM 0 HG3 PRO A 3 14.001 -4.106 0.785 1.00 0.00 H new ATOM 0 HD2 PRO A 3 15.082 -6.451 -0.174 1.00 0.00 H new ATOM 0 HD3 PRO A 3 14.105 -6.407 1.280 1.00 0.00 H new ATOM 56 N PRO A 4 10.628 -6.411 -3.053 1.00 0.00 N ATOM 57 CA PRO A 4 10.318 -6.501 -4.486 1.00 0.00 C ATOM 58 C PRO A 4 9.686 -5.189 -5.009 1.00 0.00 C ATOM 59 O PRO A 4 10.385 -4.179 -5.025 1.00 0.00 O ATOM 60 CB PRO A 4 9.329 -7.686 -4.494 1.00 0.00 C ATOM 61 CG PRO A 4 8.556 -7.485 -3.206 1.00 0.00 C ATOM 62 CD PRO A 4 9.566 -6.978 -2.238 1.00 0.00 C ATOM 0 HA PRO A 4 11.180 -6.647 -5.137 1.00 0.00 H new ATOM 0 HB2 PRO A 4 8.676 -7.662 -5.366 1.00 0.00 H new ATOM 0 HB3 PRO A 4 9.847 -8.645 -4.510 1.00 0.00 H new ATOM 0 HG2 PRO A 4 7.742 -6.773 -3.339 1.00 0.00 H new ATOM 0 HG3 PRO A 4 8.110 -8.418 -2.862 1.00 0.00 H new ATOM 0 HD2 PRO A 4 9.134 -6.227 -1.576 1.00 0.00 H new ATOM 0 HD3 PRO A 4 9.942 -7.782 -1.605 1.00 0.00 H new ATOM 70 N TRP A 5 8.378 -5.187 -5.455 1.00 0.00 N ATOM 71 CA TRP A 5 7.602 -4.043 -5.954 1.00 0.00 C ATOM 72 C TRP A 5 6.893 -3.239 -4.884 1.00 0.00 C ATOM 73 O TRP A 5 7.260 -2.098 -4.643 1.00 0.00 O ATOM 74 CB TRP A 5 6.596 -4.298 -7.149 1.00 0.00 C ATOM 75 CG TRP A 5 5.593 -5.468 -7.219 1.00 0.00 C ATOM 76 CD1 TRP A 5 5.871 -6.682 -7.773 1.00 0.00 C ATOM 77 CD2 TRP A 5 4.141 -5.409 -7.142 1.00 0.00 C ATOM 78 NE1 TRP A 5 4.710 -7.407 -7.983 1.00 0.00 N ATOM 79 CE2 TRP A 5 3.639 -6.605 -7.699 1.00 0.00 C ATOM 80 CE3 TRP A 5 3.250 -4.480 -6.601 1.00 0.00 C ATOM 81 CZ2 TRP A 5 2.268 -6.854 -7.775 1.00 0.00 C ATOM 82 CZ3 TRP A 5 1.873 -4.694 -6.724 1.00 0.00 C ATOM 83 CH2 TRP A 5 1.386 -5.856 -7.326 1.00 0.00 C ATOM 0 H TRP A 5 7.828 -6.046 -5.466 1.00 0.00 H new ATOM 0 HA TRP A 5 8.424 -3.460 -6.369 1.00 0.00 H new ATOM 0 HB2 TRP A 5 6.003 -3.388 -7.243 1.00 0.00 H new ATOM 0 HB3 TRP A 5 7.209 -4.373 -8.047 1.00 0.00 H new ATOM 0 HD1 TRP A 5 6.864 -7.032 -8.016 1.00 0.00 H new ATOM 0 HE1 TRP A 5 4.662 -8.376 -8.297 1.00 0.00 H new ATOM 0 HE3 TRP A 5 3.621 -3.603 -6.092 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 1.895 -7.788 -8.168 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 1.181 -3.954 -6.350 1.00 0.00 H new ATOM 0 HH2 TRP A 5 0.321 -5.989 -7.448 1.00 0.00 H new ATOM 94 N TYR A 6 5.838 -3.803 -4.237 1.00 0.00 N ATOM 95 CA TYR A 6 4.860 -3.282 -3.257 1.00 0.00 C ATOM 96 C TYR A 6 5.302 -2.227 -2.263 1.00 0.00 C ATOM 97 O TYR A 6 4.671 -1.197 -2.044 1.00 0.00 O ATOM 98 CB TYR A 6 4.202 -4.474 -2.471 1.00 0.00 C ATOM 99 CG TYR A 6 4.347 -5.786 -3.195 1.00 0.00 C ATOM 100 CD1 TYR A 6 3.438 -6.207 -4.173 1.00 0.00 C ATOM 101 CD2 TYR A 6 5.383 -6.654 -2.825 1.00 0.00 C ATOM 102 CE1 TYR A 6 3.564 -7.465 -4.781 1.00 0.00 C ATOM 103 CE2 TYR A 6 5.483 -7.937 -3.425 1.00 0.00 C ATOM 104 CZ TYR A 6 4.615 -8.303 -4.442 1.00 0.00 C ATOM 105 OH TYR A 6 4.752 -9.558 -5.058 1.00 0.00 O ATOM 0 H TYR A 6 5.629 -4.783 -4.425 1.00 0.00 H new ATOM 0 HA TYR A 6 4.164 -2.743 -3.900 1.00 0.00 H new ATOM 0 HB2 TYR A 6 4.660 -4.553 -1.485 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.144 -4.263 -2.315 1.00 0.00 H new ATOM 0 HD1 TYR A 6 2.628 -5.554 -4.464 1.00 0.00 H new ATOM 0 HD2 TYR A 6 6.106 -6.347 -2.083 1.00 0.00 H new ATOM 0 HE1 TYR A 6 2.839 -7.782 -5.516 1.00 0.00 H new ATOM 0 HE2 TYR A 6 6.239 -8.631 -3.088 1.00 0.00 H new ATOM 0 HH TYR A 6 5.544 -10.012 -4.702 1.00 0.00 H new ATOM 115 N CYS A 7 6.485 -2.457 -1.668 1.00 0.00 N ATOM 116 CA CYS A 7 7.165 -1.644 -0.682 1.00 0.00 C ATOM 117 C CYS A 7 7.602 -0.292 -1.251 1.00 0.00 C ATOM 118 O CYS A 7 7.453 0.756 -0.628 1.00 0.00 O ATOM 119 CB CYS A 7 8.371 -2.433 -0.059 1.00 0.00 C ATOM 120 SG CYS A 7 8.033 -4.224 -0.065 1.00 0.00 S ATOM 0 H CYS A 7 7.025 -3.292 -1.894 1.00 0.00 H new ATOM 0 HA CYS A 7 6.455 -1.424 0.116 1.00 0.00 H new ATOM 0 HB2 CYS A 7 9.280 -2.226 -0.625 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.547 -2.094 0.962 1.00 0.00 H new ATOM 125 N LYS A 8 8.123 -0.363 -2.508 1.00 0.00 N ATOM 126 CA LYS A 8 8.647 0.704 -3.344 1.00 0.00 C ATOM 127 C LYS A 8 7.588 1.273 -4.296 1.00 0.00 C ATOM 128 O LYS A 8 7.825 2.250 -5.004 1.00 0.00 O ATOM 129 CB LYS A 8 9.833 0.147 -4.221 1.00 0.00 C ATOM 130 CG LYS A 8 10.903 -0.592 -3.391 1.00 0.00 C ATOM 131 CD LYS A 8 12.137 -1.085 -4.188 1.00 0.00 C ATOM 132 CE LYS A 8 13.126 0.015 -4.613 1.00 0.00 C ATOM 133 NZ LYS A 8 14.379 -0.591 -5.129 1.00 0.00 N ATOM 0 H LYS A 8 8.183 -1.262 -2.987 1.00 0.00 H new ATOM 0 HA LYS A 8 8.979 1.499 -2.676 1.00 0.00 H new ATOM 0 HB2 LYS A 8 9.433 -0.532 -4.974 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.302 0.974 -4.754 1.00 0.00 H new ATOM 0 HG2 LYS A 8 11.246 0.072 -2.597 1.00 0.00 H new ATOM 0 HG3 LYS A 8 10.436 -1.451 -2.909 1.00 0.00 H new ATOM 0 HD2 LYS A 8 12.671 -1.817 -3.583 1.00 0.00 H new ATOM 0 HD3 LYS A 8 11.789 -1.603 -5.082 1.00 0.00 H new ATOM 0 HE2 LYS A 8 12.674 0.643 -5.381 1.00 0.00 H new ATOM 0 HE3 LYS A 8 13.349 0.661 -3.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 15.038 0.162 -5.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 14.816 -1.171 -4.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 14.162 -1.189 -5.952 1.00 0.00 H new ATOM 147 N GLU A 9 6.383 0.641 -4.379 1.00 0.00 N ATOM 148 CA GLU A 9 5.344 0.978 -5.349 1.00 0.00 C ATOM 149 C GLU A 9 4.506 2.199 -4.924 1.00 0.00 C ATOM 150 O GLU A 9 3.919 2.110 -3.843 1.00 0.00 O ATOM 151 CB GLU A 9 4.472 -0.253 -5.673 1.00 0.00 C ATOM 152 CG GLU A 9 3.914 -0.235 -7.117 1.00 0.00 C ATOM 153 CD GLU A 9 4.891 -0.855 -8.144 1.00 0.00 C ATOM 154 OE1 GLU A 9 6.010 -0.297 -8.302 1.00 0.00 O ATOM 155 OE2 GLU A 9 4.525 -1.877 -8.786 1.00 0.00 O ATOM 0 H GLU A 9 6.120 -0.124 -3.758 1.00 0.00 H new ATOM 0 HA GLU A 9 5.846 1.276 -6.270 1.00 0.00 H new ATOM 0 HB2 GLU A 9 5.062 -1.158 -5.529 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.641 -0.299 -4.969 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.971 -0.781 -7.144 1.00 0.00 H new ATOM 0 HG3 GLU A 9 3.696 0.793 -7.405 1.00 0.00 H new ATOM 162 N PRO A 10 4.363 3.306 -5.680 1.00 0.00 N ATOM 163 CA PRO A 10 3.866 4.589 -5.157 1.00 0.00 C ATOM 164 C PRO A 10 2.369 4.623 -4.799 1.00 0.00 C ATOM 165 O PRO A 10 1.574 3.964 -5.461 1.00 0.00 O ATOM 166 CB PRO A 10 4.244 5.592 -6.283 1.00 0.00 C ATOM 167 CG PRO A 10 5.415 4.924 -7.001 1.00 0.00 C ATOM 168 CD PRO A 10 4.955 3.472 -7.006 1.00 0.00 C ATOM 0 HA PRO A 10 4.313 4.822 -4.190 1.00 0.00 H new ATOM 0 HB2 PRO A 10 3.408 5.764 -6.960 1.00 0.00 H new ATOM 0 HB3 PRO A 10 4.528 6.562 -5.874 1.00 0.00 H new ATOM 0 HG2 PRO A 10 5.560 5.315 -8.008 1.00 0.00 H new ATOM 0 HG3 PRO A 10 6.357 5.057 -6.469 1.00 0.00 H new ATOM 0 HD2 PRO A 10 4.230 3.282 -7.798 1.00 0.00 H new ATOM 0 HD3 PRO A 10 5.787 2.786 -7.164 1.00 0.00 H new ATOM 176 N VAL A 11 1.945 5.410 -3.770 1.00 0.00 N ATOM 177 CA VAL A 11 0.548 5.602 -3.368 1.00 0.00 C ATOM 178 C VAL A 11 -0.151 6.594 -4.301 1.00 0.00 C ATOM 179 O VAL A 11 0.394 7.639 -4.648 1.00 0.00 O ATOM 180 CB VAL A 11 0.457 6.006 -1.899 1.00 0.00 C ATOM 181 CG1 VAL A 11 1.355 7.214 -1.538 1.00 0.00 C ATOM 182 CG2 VAL A 11 -1.002 6.240 -1.471 1.00 0.00 C ATOM 0 H VAL A 11 2.596 5.938 -3.189 1.00 0.00 H new ATOM 0 HA VAL A 11 0.019 4.654 -3.464 1.00 0.00 H new ATOM 0 HB VAL A 11 0.847 5.162 -1.329 1.00 0.00 H new ATOM 0 HG11 VAL A 11 1.242 7.448 -0.479 1.00 0.00 H new ATOM 0 HG12 VAL A 11 2.396 6.968 -1.746 1.00 0.00 H new ATOM 0 HG13 VAL A 11 1.060 8.078 -2.134 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -1.031 6.526 -0.420 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -1.435 7.036 -2.076 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.574 5.323 -1.614 1.00 0.00 H new ATOM 192 N ARG A 12 -1.367 6.255 -4.804 1.00 0.00 N ATOM 193 CA ARG A 12 -2.075 7.053 -5.804 1.00 0.00 C ATOM 194 C ARG A 12 -3.532 7.117 -5.352 1.00 0.00 C ATOM 195 O ARG A 12 -3.961 6.177 -4.686 1.00 0.00 O ATOM 196 CB ARG A 12 -1.912 6.447 -7.221 1.00 0.00 C ATOM 197 CG ARG A 12 -0.434 6.395 -7.642 1.00 0.00 C ATOM 198 CD ARG A 12 -0.176 6.562 -9.150 1.00 0.00 C ATOM 199 NE ARG A 12 1.285 6.257 -9.571 1.00 0.00 N ATOM 200 CZ ARG A 12 2.330 7.043 -9.292 1.00 0.00 C ATOM 201 NH1 ARG A 12 2.292 8.100 -8.495 1.00 0.00 N ATOM 202 NH2 ARG A 12 3.483 6.770 -9.883 1.00 0.00 N ATOM 0 H ARG A 12 -1.873 5.417 -4.518 1.00 0.00 H new ATOM 0 HA ARG A 12 -1.664 8.060 -5.878 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.333 5.442 -7.239 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -2.476 7.041 -7.940 1.00 0.00 H new ATOM 0 HG2 ARG A 12 0.107 7.177 -7.108 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.015 5.441 -7.321 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.848 5.903 -9.700 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.423 7.583 -9.441 1.00 0.00 H new ATOM 0 HE ARG A 12 1.460 5.400 -10.096 1.00 0.00 H new ATOM 0 HH11 ARG A 12 1.418 8.366 -8.042 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.137 8.648 -8.334 1.00 0.00 H new ATOM 0 HH21 ARG A 12 3.552 5.982 -10.527 1.00 0.00 H new ATOM 0 HH22 ARG A 12 4.302 7.348 -9.694 1.00 0.00 H new ATOM 216 N ILE A 13 -4.331 8.185 -5.687 1.00 0.00 N ATOM 217 CA ILE A 13 -5.727 8.269 -5.287 1.00 0.00 C ATOM 218 C ILE A 13 -6.663 8.482 -6.464 1.00 0.00 C ATOM 219 O ILE A 13 -7.583 7.677 -6.648 1.00 0.00 O ATOM 220 CB ILE A 13 -5.959 9.102 -4.036 1.00 0.00 C ATOM 221 CG1 ILE A 13 -7.327 8.742 -3.456 1.00 0.00 C ATOM 222 CG2 ILE A 13 -5.755 10.603 -4.180 1.00 0.00 C ATOM 223 CD1 ILE A 13 -7.713 9.260 -2.058 1.00 0.00 C ATOM 0 H ILE A 13 -4.006 8.983 -6.232 1.00 0.00 H new ATOM 0 HA ILE A 13 -6.026 7.283 -4.931 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.167 8.837 -3.335 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -8.083 9.096 -4.157 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -7.397 7.655 -3.433 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.949 11.090 -3.224 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.729 10.803 -4.487 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -6.441 10.993 -4.932 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -8.714 8.911 -1.804 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -7.001 8.886 -1.322 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -7.698 10.350 -2.057 1.00 0.00 H new ATOM 235 N GLY A 14 -6.447 9.519 -7.312 1.00 0.00 N ATOM 236 CA GLY A 14 -7.228 9.697 -8.528 1.00 0.00 C ATOM 237 C GLY A 14 -7.437 11.140 -8.858 1.00 0.00 C ATOM 238 O GLY A 14 -6.740 12.022 -8.363 1.00 0.00 O ATOM 0 H GLY A 14 -5.736 10.235 -7.162 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.721 9.206 -9.359 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.196 9.209 -8.411 1.00 0.00 H new ATOM 285 N LYS A 18 -14.308 9.799 -5.021 1.00 0.00 N ATOM 286 CA LYS A 18 -14.757 8.578 -4.381 1.00 0.00 C ATOM 287 C LYS A 18 -13.681 8.255 -3.357 1.00 0.00 C ATOM 288 O LYS A 18 -12.535 8.664 -3.543 1.00 0.00 O ATOM 289 CB LYS A 18 -14.898 7.465 -5.461 1.00 0.00 C ATOM 290 CG LYS A 18 -15.428 6.106 -4.990 1.00 0.00 C ATOM 291 CD LYS A 18 -16.928 6.143 -4.627 1.00 0.00 C ATOM 292 CE LYS A 18 -17.311 5.473 -3.299 1.00 0.00 C ATOM 293 NZ LYS A 18 -16.652 6.168 -2.173 1.00 0.00 N ATOM 0 HA LYS A 18 -15.730 8.667 -3.897 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -15.560 7.834 -6.245 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -13.920 7.309 -5.917 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -15.267 5.366 -5.774 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -14.856 5.779 -4.121 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -17.249 7.184 -4.593 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -17.489 5.663 -5.429 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -18.393 5.497 -3.169 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -17.015 4.424 -3.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -17.246 6.092 -1.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -15.726 5.731 -1.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -16.519 7.171 -2.414 1.00 0.00 H new ATOM 307 N GLN A 19 -13.955 7.518 -2.250 1.00 0.00 N ATOM 308 CA GLN A 19 -12.890 7.118 -1.352 1.00 0.00 C ATOM 309 C GLN A 19 -13.200 5.737 -0.765 1.00 0.00 C ATOM 310 O GLN A 19 -13.986 5.583 0.170 1.00 0.00 O ATOM 311 CB GLN A 19 -12.549 8.159 -0.235 1.00 0.00 C ATOM 312 CG GLN A 19 -13.189 9.574 -0.288 1.00 0.00 C ATOM 313 CD GLN A 19 -12.476 10.525 0.670 1.00 0.00 C ATOM 314 OE1 GLN A 19 -12.612 10.502 1.887 1.00 0.00 O ATOM 315 NE2 GLN A 19 -11.664 11.445 0.114 1.00 0.00 N ATOM 0 H GLN A 19 -14.887 7.205 -1.979 1.00 0.00 H new ATOM 0 HA GLN A 19 -11.983 7.067 -1.954 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -12.821 7.713 0.722 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -11.467 8.290 -0.229 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -13.135 9.965 -1.304 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -14.245 9.511 -0.027 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -11.543 11.473 -0.898 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -11.170 12.113 0.705 1.00 0.00 H new ATOM 324 N PHE A 20 -12.526 4.693 -1.313 1.00 0.00 N ATOM 325 CA PHE A 20 -12.552 3.292 -0.891 1.00 0.00 C ATOM 326 C PHE A 20 -11.384 3.062 0.075 1.00 0.00 C ATOM 327 O PHE A 20 -10.345 3.695 -0.087 1.00 0.00 O ATOM 328 CB PHE A 20 -12.356 2.350 -2.124 1.00 0.00 C ATOM 329 CG PHE A 20 -13.551 2.382 -3.047 1.00 0.00 C ATOM 330 CD1 PHE A 20 -14.799 1.907 -2.594 1.00 0.00 C ATOM 331 CD2 PHE A 20 -13.442 2.813 -4.390 1.00 0.00 C ATOM 332 CE1 PHE A 20 -15.901 1.852 -3.457 1.00 0.00 C ATOM 333 CE2 PHE A 20 -14.542 2.737 -5.259 1.00 0.00 C ATOM 334 CZ PHE A 20 -15.772 2.256 -4.792 1.00 0.00 C ATOM 0 H PHE A 20 -11.912 4.831 -2.115 1.00 0.00 H new ATOM 0 HA PHE A 20 -13.510 3.075 -0.418 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -11.464 2.650 -2.673 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -12.190 1.329 -1.779 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -14.906 1.582 -1.570 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -12.502 3.205 -4.751 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -16.853 1.497 -3.092 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -14.440 3.049 -6.288 1.00 0.00 H new ATOM 0 HZ PHE A 20 -16.619 2.197 -5.460 1.00 0.00 H new ATOM 344 N SER A 21 -11.516 2.162 1.091 1.00 0.00 N ATOM 345 CA SER A 21 -10.513 1.874 2.146 1.00 0.00 C ATOM 346 C SER A 21 -9.277 1.076 1.677 1.00 0.00 C ATOM 347 O SER A 21 -9.373 -0.088 1.282 1.00 0.00 O ATOM 348 CB SER A 21 -11.183 1.165 3.392 1.00 0.00 C ATOM 349 OG SER A 21 -10.448 1.286 4.616 1.00 0.00 O ATOM 0 H SER A 21 -12.359 1.598 1.197 1.00 0.00 H new ATOM 0 HA SER A 21 -10.133 2.854 2.435 1.00 0.00 H new ATOM 0 HB2 SER A 21 -12.179 1.583 3.539 1.00 0.00 H new ATOM 0 HB3 SER A 21 -11.312 0.107 3.165 1.00 0.00 H new ATOM 0 HG SER A 21 -10.929 0.824 5.334 1.00 0.00 H new ATOM 355 N SER A 22 -8.070 1.716 1.708 1.00 0.00 N ATOM 356 CA SER A 22 -6.813 1.104 1.276 1.00 0.00 C ATOM 357 C SER A 22 -5.678 1.229 2.265 1.00 0.00 C ATOM 358 O SER A 22 -5.633 2.125 3.103 1.00 0.00 O ATOM 359 CB SER A 22 -6.260 1.762 -0.013 1.00 0.00 C ATOM 360 OG SER A 22 -5.959 3.137 0.148 1.00 0.00 O ATOM 0 H SER A 22 -7.961 2.675 2.038 1.00 0.00 H new ATOM 0 HA SER A 22 -7.094 0.059 1.143 1.00 0.00 H new ATOM 0 HB2 SER A 22 -5.359 1.234 -0.325 1.00 0.00 H new ATOM 0 HB3 SER A 22 -6.991 1.648 -0.814 1.00 0.00 H new ATOM 0 HG SER A 22 -5.094 3.334 -0.269 1.00 0.00 H new ATOM 366 N PHE A 23 -4.668 0.368 2.069 1.00 0.00 N ATOM 367 CA PHE A 23 -3.428 0.352 2.848 1.00 0.00 C ATOM 368 C PHE A 23 -2.286 0.185 1.875 1.00 0.00 C ATOM 369 O PHE A 23 -2.445 -0.489 0.857 1.00 0.00 O ATOM 370 CB PHE A 23 -3.371 -0.801 3.911 1.00 0.00 C ATOM 371 CG PHE A 23 -4.493 -0.602 4.899 1.00 0.00 C ATOM 372 CD1 PHE A 23 -5.777 -1.117 4.628 1.00 0.00 C ATOM 373 CD2 PHE A 23 -4.311 0.172 6.059 1.00 0.00 C ATOM 374 CE1 PHE A 23 -6.862 -0.826 5.464 1.00 0.00 C ATOM 375 CE2 PHE A 23 -5.392 0.432 6.923 1.00 0.00 C ATOM 376 CZ PHE A 23 -6.671 -0.053 6.616 1.00 0.00 C ATOM 0 H PHE A 23 -4.695 -0.352 1.347 1.00 0.00 H new ATOM 0 HA PHE A 23 -3.368 1.286 3.407 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -3.465 -1.771 3.422 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -2.410 -0.795 4.424 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -5.926 -1.746 3.762 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -3.334 0.570 6.289 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -7.846 -1.198 5.220 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -5.235 1.006 7.824 1.00 0.00 H new ATOM 0 HZ PHE A 23 -7.505 0.169 7.265 1.00 0.00 H new ATOM 386 N TYR A 24 -1.104 0.772 2.194 1.00 0.00 N ATOM 387 CA TYR A 24 0.143 0.663 1.426 1.00 0.00 C ATOM 388 C TYR A 24 1.311 0.468 2.397 1.00 0.00 C ATOM 389 O TYR A 24 1.231 0.907 3.544 1.00 0.00 O ATOM 390 CB TYR A 24 0.357 1.805 0.352 1.00 0.00 C ATOM 391 CG TYR A 24 1.082 3.082 0.769 1.00 0.00 C ATOM 392 CD1 TYR A 24 0.432 4.219 1.312 1.00 0.00 C ATOM 393 CD2 TYR A 24 2.476 3.149 0.555 1.00 0.00 C ATOM 394 CE1 TYR A 24 1.167 5.379 1.633 1.00 0.00 C ATOM 395 CE2 TYR A 24 3.209 4.296 0.899 1.00 0.00 C ATOM 396 CZ TYR A 24 2.557 5.422 1.411 1.00 0.00 C ATOM 397 OH TYR A 24 3.321 6.587 1.665 1.00 0.00 O ATOM 0 H TYR A 24 -1.000 1.354 3.025 1.00 0.00 H new ATOM 0 HA TYR A 24 0.078 -0.222 0.793 1.00 0.00 H new ATOM 0 HB2 TYR A 24 0.906 1.372 -0.484 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -0.625 2.091 -0.025 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -0.634 4.197 1.481 1.00 0.00 H new ATOM 0 HD2 TYR A 24 2.987 2.303 0.119 1.00 0.00 H new ATOM 0 HE1 TYR A 24 0.662 6.238 2.051 1.00 0.00 H new ATOM 0 HE2 TYR A 24 4.281 4.309 0.768 1.00 0.00 H new ATOM 0 HH TYR A 24 2.797 7.209 2.213 1.00 0.00 H new ATOM 407 N PHE A 25 2.436 -0.173 1.974 1.00 0.00 N ATOM 408 CA PHE A 25 3.609 -0.374 2.819 1.00 0.00 C ATOM 409 C PHE A 25 4.608 0.734 2.523 1.00 0.00 C ATOM 410 O PHE A 25 4.848 1.084 1.369 1.00 0.00 O ATOM 411 CB PHE A 25 4.212 -1.803 2.630 1.00 0.00 C ATOM 412 CG PHE A 25 5.093 -2.238 3.773 1.00 0.00 C ATOM 413 CD1 PHE A 25 6.444 -1.829 3.830 1.00 0.00 C ATOM 414 CD2 PHE A 25 4.617 -3.139 4.752 1.00 0.00 C ATOM 415 CE1 PHE A 25 7.251 -2.289 4.879 1.00 0.00 C ATOM 416 CE2 PHE A 25 5.395 -3.534 5.835 1.00 0.00 C ATOM 417 CZ PHE A 25 6.722 -3.096 5.893 1.00 0.00 C ATOM 0 H PHE A 25 2.538 -0.558 1.035 1.00 0.00 H new ATOM 0 HA PHE A 25 3.328 -0.317 3.871 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.399 -2.520 2.515 1.00 0.00 H new ATOM 0 HB3 PHE A 25 4.790 -1.826 1.706 1.00 0.00 H new ATOM 0 HD1 PHE A 25 6.849 -1.171 3.076 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.616 -3.534 4.656 1.00 0.00 H new ATOM 0 HE1 PHE A 25 8.296 -2.017 4.906 1.00 0.00 H new ATOM 0 HE2 PHE A 25 4.985 -4.163 6.611 1.00 0.00 H new ATOM 0 HZ PHE A 25 7.344 -3.383 6.728 1.00 0.00 H new ATOM 427 N LYS A 26 5.205 1.322 3.585 1.00 0.00 N ATOM 428 CA LYS A 26 6.187 2.367 3.446 1.00 0.00 C ATOM 429 C LYS A 26 7.586 1.805 3.541 1.00 0.00 C ATOM 430 O LYS A 26 8.100 1.568 4.635 1.00 0.00 O ATOM 431 CB LYS A 26 6.055 3.492 4.492 1.00 0.00 C ATOM 432 CG LYS A 26 5.605 4.831 3.962 1.00 0.00 C ATOM 433 CD LYS A 26 6.386 5.653 2.925 1.00 0.00 C ATOM 434 CE LYS A 26 7.731 6.197 3.406 1.00 0.00 C ATOM 435 NZ LYS A 26 7.548 7.216 4.473 1.00 0.00 N ATOM 0 H LYS A 26 5.004 1.070 4.553 1.00 0.00 H new ATOM 0 HA LYS A 26 6.001 2.799 2.463 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.349 3.170 5.258 1.00 0.00 H new ATOM 0 HB3 LYS A 26 7.020 3.622 4.982 1.00 0.00 H new ATOM 0 HG2 LYS A 26 4.613 4.673 3.540 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.482 5.477 4.832 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.557 5.031 2.046 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.766 6.491 2.607 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.344 5.378 3.783 1.00 0.00 H new ATOM 0 HE3 LYS A 26 8.269 6.638 2.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 8.468 7.641 4.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.900 7.957 4.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.148 6.764 5.320 1.00 0.00 H new ATOM 449 N TRP A 27 8.249 1.667 2.378 1.00 0.00 N ATOM 450 CA TRP A 27 9.661 1.358 2.127 1.00 0.00 C ATOM 451 C TRP A 27 10.719 2.005 3.036 1.00 0.00 C ATOM 452 O TRP A 27 11.621 1.331 3.535 1.00 0.00 O ATOM 453 CB TRP A 27 9.869 1.770 0.644 1.00 0.00 C ATOM 454 CG TRP A 27 11.193 2.191 0.060 1.00 0.00 C ATOM 455 CD1 TRP A 27 11.655 3.385 -0.395 1.00 0.00 C ATOM 456 CD2 TRP A 27 12.233 1.241 -0.112 1.00 0.00 C ATOM 457 NE1 TRP A 27 12.951 3.237 -0.834 1.00 0.00 N ATOM 458 CE2 TRP A 27 13.328 1.918 -0.671 1.00 0.00 C ATOM 459 CE3 TRP A 27 12.268 -0.104 0.173 1.00 0.00 C ATOM 460 CZ2 TRP A 27 14.513 1.238 -0.956 1.00 0.00 C ATOM 461 CZ3 TRP A 27 13.440 -0.797 -0.111 1.00 0.00 C ATOM 462 CH2 TRP A 27 14.559 -0.144 -0.670 1.00 0.00 C ATOM 0 H TRP A 27 7.749 1.783 1.497 1.00 0.00 H new ATOM 0 HA TRP A 27 9.826 0.305 2.353 1.00 0.00 H new ATOM 0 HB2 TRP A 27 9.527 0.927 0.044 1.00 0.00 H new ATOM 0 HB3 TRP A 27 9.180 2.594 0.458 1.00 0.00 H new ATOM 0 HD1 TRP A 27 11.093 4.307 -0.410 1.00 0.00 H new ATOM 0 HE1 TRP A 27 13.537 3.979 -1.217 1.00 0.00 H new ATOM 0 HE3 TRP A 27 11.414 -0.606 0.603 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 15.364 1.750 -1.380 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 13.495 -1.855 0.100 1.00 0.00 H new ATOM 0 HH2 TRP A 27 15.457 -0.705 -0.881 1.00 0.00 H new ATOM 473 N THR A 28 10.604 3.342 3.274 1.00 0.00 N ATOM 474 CA THR A 28 11.490 4.088 4.167 1.00 0.00 C ATOM 475 C THR A 28 11.029 4.051 5.625 1.00 0.00 C ATOM 476 O THR A 28 11.872 4.209 6.503 1.00 0.00 O ATOM 477 CB THR A 28 11.884 5.507 3.712 1.00 0.00 C ATOM 478 OG1 THR A 28 10.803 6.230 3.138 1.00 0.00 O ATOM 479 CG2 THR A 28 12.961 5.390 2.622 1.00 0.00 C ATOM 0 H THR A 28 9.884 3.921 2.841 1.00 0.00 H new ATOM 0 HA THR A 28 12.426 3.533 4.099 1.00 0.00 H new ATOM 0 HB THR A 28 12.226 6.037 4.601 1.00 0.00 H new ATOM 0 HG1 THR A 28 11.111 7.121 2.870 1.00 0.00 H new ATOM 0 HG21 THR A 28 13.251 6.386 2.289 1.00 0.00 H new ATOM 0 HG22 THR A 28 13.832 4.874 3.025 1.00 0.00 H new ATOM 0 HG23 THR A 28 12.564 4.826 1.778 1.00 0.00 H new ATOM 487 N ALA A 29 9.718 3.809 5.967 1.00 0.00 N ATOM 488 CA ALA A 29 9.318 3.641 7.375 1.00 0.00 C ATOM 489 C ALA A 29 9.552 2.225 7.953 1.00 0.00 C ATOM 490 O ALA A 29 9.880 2.076 9.131 1.00 0.00 O ATOM 491 CB ALA A 29 7.828 4.022 7.586 1.00 0.00 C ATOM 0 H ALA A 29 8.955 3.731 5.295 1.00 0.00 H new ATOM 0 HA ALA A 29 9.974 4.320 7.920 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.563 3.887 8.635 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.675 5.064 7.304 1.00 0.00 H new ATOM 0 HB3 ALA A 29 7.198 3.383 6.968 1.00 0.00 H new ATOM 497 N LYS A 30 9.331 1.164 7.114 1.00 0.00 N ATOM 498 CA LYS A 30 9.423 -0.270 7.428 1.00 0.00 C ATOM 499 C LYS A 30 8.145 -0.789 8.106 1.00 0.00 C ATOM 500 O LYS A 30 8.115 -1.808 8.796 1.00 0.00 O ATOM 501 CB LYS A 30 10.737 -0.735 8.128 1.00 0.00 C ATOM 502 CG LYS A 30 11.130 -2.204 7.835 1.00 0.00 C ATOM 503 CD LYS A 30 11.603 -2.533 6.398 1.00 0.00 C ATOM 504 CE LYS A 30 12.896 -1.840 5.926 1.00 0.00 C ATOM 505 NZ LYS A 30 14.051 -2.211 6.780 1.00 0.00 N ATOM 0 H LYS A 30 9.068 1.316 6.140 1.00 0.00 H new ATOM 0 HA LYS A 30 9.497 -0.757 6.456 1.00 0.00 H new ATOM 0 HB2 LYS A 30 11.552 -0.083 7.814 1.00 0.00 H new ATOM 0 HB3 LYS A 30 10.625 -0.609 9.205 1.00 0.00 H new ATOM 0 HG2 LYS A 30 11.925 -2.486 8.526 1.00 0.00 H new ATOM 0 HG3 LYS A 30 10.271 -2.836 8.062 1.00 0.00 H new ATOM 0 HD2 LYS A 30 11.747 -3.611 6.324 1.00 0.00 H new ATOM 0 HD3 LYS A 30 10.803 -2.270 5.706 1.00 0.00 H new ATOM 0 HE2 LYS A 30 13.102 -2.116 4.892 1.00 0.00 H new ATOM 0 HE3 LYS A 30 12.759 -0.759 5.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 14.909 -1.742 6.426 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 13.870 -1.910 7.759 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 14.185 -3.242 6.754 1.00 0.00 H new ATOM 519 N LYS A 31 7.034 -0.044 7.880 1.00 0.00 N ATOM 520 CA LYS A 31 5.712 -0.256 8.430 1.00 0.00 C ATOM 521 C LYS A 31 4.678 0.112 7.373 1.00 0.00 C ATOM 522 O LYS A 31 4.985 0.697 6.333 1.00 0.00 O ATOM 523 CB LYS A 31 5.505 0.633 9.702 1.00 0.00 C ATOM 524 CG LYS A 31 6.244 0.131 10.955 1.00 0.00 C ATOM 525 CD LYS A 31 6.056 1.051 12.166 1.00 0.00 C ATOM 526 CE LYS A 31 6.796 2.395 12.062 1.00 0.00 C ATOM 527 NZ LYS A 31 6.568 3.200 13.284 1.00 0.00 N ATOM 0 H LYS A 31 7.062 0.770 7.265 1.00 0.00 H new ATOM 0 HA LYS A 31 5.600 -1.302 8.716 1.00 0.00 H new ATOM 0 HB2 LYS A 31 5.838 1.647 9.480 1.00 0.00 H new ATOM 0 HB3 LYS A 31 4.439 0.689 9.922 1.00 0.00 H new ATOM 0 HG2 LYS A 31 5.887 -0.868 11.205 1.00 0.00 H new ATOM 0 HG3 LYS A 31 7.308 0.044 10.733 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.992 1.245 12.298 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.398 0.530 13.060 1.00 0.00 H new ATOM 0 HE2 LYS A 31 7.863 2.221 11.926 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.448 2.943 11.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.073 4.106 13.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.550 3.380 13.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.921 2.680 14.113 1.00 0.00 H new ATOM 541 N CYS A 32 3.393 -0.230 7.642 1.00 0.00 N ATOM 542 CA CYS A 32 2.223 -0.002 6.794 1.00 0.00 C ATOM 543 C CYS A 32 1.532 1.324 7.100 1.00 0.00 C ATOM 544 O CYS A 32 1.467 1.740 8.256 1.00 0.00 O ATOM 545 CB CYS A 32 1.168 -1.122 7.066 1.00 0.00 C ATOM 546 SG CYS A 32 1.758 -2.677 6.396 1.00 0.00 S ATOM 0 H CYS A 32 3.144 -0.700 8.512 1.00 0.00 H new ATOM 0 HA CYS A 32 2.577 0.002 5.763 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.993 -1.219 8.138 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.214 -0.856 6.610 1.00 0.00 H new ATOM 551 N LEU A 33 0.973 1.997 6.059 1.00 0.00 N ATOM 552 CA LEU A 33 0.213 3.241 6.166 1.00 0.00 C ATOM 553 C LEU A 33 -1.198 3.084 5.550 1.00 0.00 C ATOM 554 O LEU A 33 -1.358 2.343 4.577 1.00 0.00 O ATOM 555 CB LEU A 33 0.910 4.441 5.436 1.00 0.00 C ATOM 556 CG LEU A 33 2.361 4.769 5.860 1.00 0.00 C ATOM 557 CD1 LEU A 33 2.799 6.093 5.237 1.00 0.00 C ATOM 558 CD2 LEU A 33 2.529 4.928 7.377 1.00 0.00 C ATOM 0 H LEU A 33 1.050 1.666 5.097 1.00 0.00 H new ATOM 0 HA LEU A 33 0.153 3.454 7.233 1.00 0.00 H new ATOM 0 HB2 LEU A 33 0.907 4.235 4.366 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.302 5.332 5.591 1.00 0.00 H new ATOM 0 HG LEU A 33 2.963 3.926 5.519 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.822 6.317 5.540 1.00 0.00 H new ATOM 0 HD12 LEU A 33 2.751 6.018 4.151 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.137 6.891 5.575 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.570 5.157 7.606 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.893 5.739 7.730 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.244 4.001 7.874 1.00 0.00 H new ATOM 570 N PRO A 34 -2.269 3.714 6.072 1.00 0.00 N ATOM 571 CA PRO A 34 -3.582 3.791 5.427 1.00 0.00 C ATOM 572 C PRO A 34 -3.673 4.969 4.466 1.00 0.00 C ATOM 573 O PRO A 34 -3.145 6.055 4.708 1.00 0.00 O ATOM 574 CB PRO A 34 -4.510 4.029 6.642 1.00 0.00 C ATOM 575 CG PRO A 34 -3.684 4.893 7.615 1.00 0.00 C ATOM 576 CD PRO A 34 -2.234 4.461 7.333 1.00 0.00 C ATOM 0 HA PRO A 34 -3.820 2.911 4.829 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -5.427 4.538 6.344 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -4.804 3.087 7.104 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -3.829 5.957 7.430 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -3.964 4.709 8.652 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -1.578 5.328 7.254 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -1.848 3.841 8.142 1.00 0.00 H new ATOM 584 N PHE A 35 -4.419 4.741 3.372 1.00 0.00 N ATOM 585 CA PHE A 35 -4.785 5.799 2.435 1.00 0.00 C ATOM 586 C PHE A 35 -6.219 5.505 2.018 1.00 0.00 C ATOM 587 O PHE A 35 -6.932 4.753 2.683 1.00 0.00 O ATOM 588 CB PHE A 35 -3.714 6.069 1.303 1.00 0.00 C ATOM 589 CG PHE A 35 -3.654 5.107 0.140 1.00 0.00 C ATOM 590 CD1 PHE A 35 -3.076 3.836 0.309 1.00 0.00 C ATOM 591 CD2 PHE A 35 -4.173 5.445 -1.141 1.00 0.00 C ATOM 592 CE1 PHE A 35 -3.021 2.920 -0.750 1.00 0.00 C ATOM 593 CE2 PHE A 35 -4.180 4.486 -2.158 1.00 0.00 C ATOM 594 CZ PHE A 35 -3.585 3.241 -1.985 1.00 0.00 C ATOM 0 H PHE A 35 -4.780 3.821 3.119 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.766 6.787 2.895 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -3.896 7.066 0.902 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -2.730 6.088 1.772 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -2.668 3.562 1.271 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -4.559 6.436 -1.326 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -2.541 1.963 -0.610 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -4.658 4.717 -3.099 1.00 0.00 H new ATOM 0 HZ PHE A 35 -3.560 2.530 -2.798 1.00 0.00 H new ATOM 604 N LEU A 36 -6.701 6.045 0.882 1.00 0.00 N ATOM 605 CA LEU A 36 -8.018 5.767 0.347 1.00 0.00 C ATOM 606 C LEU A 36 -7.818 5.699 -1.158 1.00 0.00 C ATOM 607 O LEU A 36 -6.897 6.318 -1.666 1.00 0.00 O ATOM 608 CB LEU A 36 -9.020 6.916 0.692 1.00 0.00 C ATOM 609 CG LEU A 36 -9.393 7.053 2.183 1.00 0.00 C ATOM 610 CD1 LEU A 36 -10.044 8.405 2.495 1.00 0.00 C ATOM 611 CD2 LEU A 36 -10.283 5.890 2.637 1.00 0.00 C ATOM 0 H LEU A 36 -6.164 6.697 0.311 1.00 0.00 H new ATOM 0 HA LEU A 36 -8.434 4.849 0.763 1.00 0.00 H new ATOM 0 HB2 LEU A 36 -8.592 7.860 0.355 1.00 0.00 H new ATOM 0 HB3 LEU A 36 -9.935 6.759 0.120 1.00 0.00 H new ATOM 0 HG LEU A 36 -8.464 7.011 2.751 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -10.289 8.455 3.556 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -9.352 9.209 2.244 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -10.955 8.514 1.907 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -10.531 6.012 3.691 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -11.200 5.882 2.047 1.00 0.00 H new ATOM 0 HD23 LEU A 36 -9.752 4.949 2.495 1.00 0.00 H new ATOM 623 N PHE A 37 -8.673 4.976 -1.905 1.00 0.00 N ATOM 624 CA PHE A 37 -8.633 4.854 -3.373 1.00 0.00 C ATOM 625 C PHE A 37 -9.916 5.482 -4.018 1.00 0.00 C ATOM 626 O PHE A 37 -11.040 5.194 -3.598 1.00 0.00 O ATOM 627 CB PHE A 37 -8.322 3.334 -3.648 1.00 0.00 C ATOM 628 CG PHE A 37 -8.458 2.774 -5.049 1.00 0.00 C ATOM 629 CD1 PHE A 37 -8.204 3.496 -6.240 1.00 0.00 C ATOM 630 CD2 PHE A 37 -8.880 1.430 -5.162 1.00 0.00 C ATOM 631 CE1 PHE A 37 -8.495 2.925 -7.483 1.00 0.00 C ATOM 632 CE2 PHE A 37 -9.114 0.842 -6.411 1.00 0.00 C ATOM 633 CZ PHE A 37 -8.950 1.605 -7.573 1.00 0.00 C ATOM 0 H PHE A 37 -9.436 4.443 -1.488 1.00 0.00 H new ATOM 0 HA PHE A 37 -7.853 5.433 -3.867 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -7.298 3.149 -3.323 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -8.973 2.748 -3.000 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -7.785 4.490 -6.189 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -9.025 0.844 -4.266 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -8.367 3.509 -8.383 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -9.419 -0.192 -6.477 1.00 0.00 H new ATOM 0 HZ PHE A 37 -9.174 1.175 -8.538 1.00 0.00 H new ATOM 643 N SER A 38 -9.766 6.396 -5.044 1.00 0.00 N ATOM 644 CA SER A 38 -10.875 7.089 -5.730 1.00 0.00 C ATOM 645 C SER A 38 -11.291 6.488 -7.054 1.00 0.00 C ATOM 646 O SER A 38 -11.977 7.132 -7.850 1.00 0.00 O ATOM 647 CB SER A 38 -10.611 8.605 -6.034 1.00 0.00 C ATOM 648 OG SER A 38 -10.339 9.317 -4.839 1.00 0.00 O ATOM 0 H SER A 38 -8.850 6.661 -5.407 1.00 0.00 H new ATOM 0 HA SER A 38 -11.665 6.967 -4.989 1.00 0.00 H new ATOM 0 HB2 SER A 38 -9.770 8.702 -6.720 1.00 0.00 H new ATOM 0 HB3 SER A 38 -11.479 9.038 -6.531 1.00 0.00 H new ATOM 0 HG SER A 38 -11.166 9.420 -4.324 1.00 0.00 H new ATOM 654 N GLY A 39 -10.892 5.233 -7.362 1.00 0.00 N ATOM 655 CA GLY A 39 -11.233 4.506 -8.597 1.00 0.00 C ATOM 656 C GLY A 39 -10.474 4.912 -9.846 1.00 0.00 C ATOM 657 O GLY A 39 -9.803 4.105 -10.482 1.00 0.00 O ATOM 0 H GLY A 39 -10.305 4.684 -6.734 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -11.066 3.443 -8.425 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -12.299 4.635 -8.787 1.00 0.00 H new ATOM 661 N CYS A 40 -10.537 6.219 -10.209 1.00 0.00 N ATOM 662 CA CYS A 40 -9.895 6.858 -11.359 1.00 0.00 C ATOM 663 C CYS A 40 -8.408 7.189 -11.190 1.00 0.00 C ATOM 664 O CYS A 40 -7.927 8.189 -11.723 1.00 0.00 O ATOM 665 CB CYS A 40 -10.596 8.203 -11.719 1.00 0.00 C ATOM 666 SG CYS A 40 -12.405 8.115 -11.774 1.00 0.00 S ATOM 0 H CYS A 40 -11.077 6.889 -9.661 1.00 0.00 H new ATOM 0 HA CYS A 40 -9.991 6.104 -12.140 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -10.303 8.958 -10.989 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -10.231 8.540 -12.689 1.00 0.00 H new ATOM 0 HG CYS A 40 -12.887 9.283 -12.079 1.00 0.00 H new ATOM 671 N GLY A 41 -7.633 6.362 -10.458 1.00 0.00 N ATOM 672 CA GLY A 41 -6.202 6.575 -10.370 1.00 0.00 C ATOM 673 C GLY A 41 -5.516 5.683 -9.405 1.00 0.00 C ATOM 674 O GLY A 41 -4.717 6.158 -8.610 1.00 0.00 O ATOM 0 H GLY A 41 -7.980 5.559 -9.934 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -5.763 6.431 -11.357 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -6.016 7.611 -10.086 1.00 0.00 H new ATOM 678 N GLY A 42 -5.758 4.352 -9.468 1.00 0.00 N ATOM 679 CA GLY A 42 -4.979 3.368 -8.717 1.00 0.00 C ATOM 680 C GLY A 42 -4.029 2.656 -9.655 1.00 0.00 C ATOM 681 O GLY A 42 -4.444 2.156 -10.695 1.00 0.00 O ATOM 0 H GLY A 42 -6.497 3.943 -10.040 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -4.420 3.861 -7.921 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -5.645 2.648 -8.241 1.00 0.00 H new ATOM 685 N ASN A 43 -2.711 2.601 -9.319 1.00 0.00 N ATOM 686 CA ASN A 43 -1.670 1.979 -10.126 1.00 0.00 C ATOM 687 C ASN A 43 -1.598 0.438 -10.081 1.00 0.00 C ATOM 688 O ASN A 43 -1.675 -0.226 -11.111 1.00 0.00 O ATOM 689 CB ASN A 43 -0.327 2.676 -9.772 1.00 0.00 C ATOM 690 CG ASN A 43 0.053 2.596 -8.291 1.00 0.00 C ATOM 691 OD1 ASN A 43 -0.543 1.963 -7.413 1.00 0.00 O ATOM 692 ND2 ASN A 43 1.096 3.364 -7.968 1.00 0.00 N ATOM 0 H ASN A 43 -2.353 3.004 -8.453 1.00 0.00 H new ATOM 0 HA ASN A 43 -1.924 2.138 -11.174 1.00 0.00 H new ATOM 0 HB2 ASN A 43 0.470 2.226 -10.364 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -0.387 3.725 -10.063 1.00 0.00 H new ATOM 0 HD21 ASN A 43 1.401 3.428 -6.997 1.00 0.00 H new ATOM 0 HD22 ASN A 43 1.588 3.887 -8.693 1.00 0.00 H new ATOM 699 N ALA A 44 -1.429 -0.122 -8.860 1.00 0.00 N ATOM 700 CA ALA A 44 -1.297 -1.540 -8.560 1.00 0.00 C ATOM 701 C ALA A 44 -1.185 -1.799 -7.049 1.00 0.00 C ATOM 702 O ALA A 44 -1.432 -2.903 -6.574 1.00 0.00 O ATOM 703 CB ALA A 44 -0.058 -2.170 -9.277 1.00 0.00 C ATOM 0 H ALA A 44 -1.380 0.451 -8.018 1.00 0.00 H new ATOM 0 HA ALA A 44 -2.205 -2.013 -8.934 1.00 0.00 H new ATOM 0 HB1 ALA A 44 0.007 -3.229 -9.028 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -0.165 -2.056 -10.356 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.849 -1.664 -8.947 1.00 0.00 H new ATOM 709 N ASN A 45 -0.771 -0.798 -6.226 1.00 0.00 N ATOM 710 CA ASN A 45 -0.510 -0.959 -4.789 1.00 0.00 C ATOM 711 C ASN A 45 -1.662 -0.553 -3.827 1.00 0.00 C ATOM 712 O ASN A 45 -1.722 0.574 -3.334 1.00 0.00 O ATOM 713 CB ASN A 45 0.753 -0.104 -4.451 1.00 0.00 C ATOM 714 CG ASN A 45 1.499 -0.599 -3.213 1.00 0.00 C ATOM 715 OD1 ASN A 45 1.403 -1.742 -2.787 1.00 0.00 O ATOM 716 ND2 ASN A 45 2.354 0.263 -2.641 1.00 0.00 N ATOM 0 H ASN A 45 -0.610 0.153 -6.558 1.00 0.00 H new ATOM 0 HA ASN A 45 -0.382 -2.029 -4.623 1.00 0.00 H new ATOM 0 HB2 ASN A 45 1.431 -0.115 -5.305 1.00 0.00 H new ATOM 0 HB3 ASN A 45 0.452 0.932 -4.296 1.00 0.00 H new ATOM 0 HD21 ASN A 45 2.925 -0.034 -1.850 1.00 0.00 H new ATOM 0 HD22 ASN A 45 2.433 1.215 -2.997 1.00 0.00 H new ATOM 723 N ARG A 46 -2.571 -1.502 -3.496 1.00 0.00 N ATOM 724 CA ARG A 46 -3.550 -1.359 -2.428 1.00 0.00 C ATOM 725 C ARG A 46 -3.885 -2.702 -1.840 1.00 0.00 C ATOM 726 O ARG A 46 -4.229 -3.660 -2.528 1.00 0.00 O ATOM 727 CB ARG A 46 -4.853 -0.517 -2.627 1.00 0.00 C ATOM 728 CG ARG A 46 -5.822 -0.861 -3.782 1.00 0.00 C ATOM 729 CD ARG A 46 -5.348 -0.404 -5.165 1.00 0.00 C ATOM 730 NE ARG A 46 -5.194 1.097 -5.108 1.00 0.00 N ATOM 731 CZ ARG A 46 -4.191 1.805 -5.645 1.00 0.00 C ATOM 732 NH1 ARG A 46 -3.275 1.332 -6.481 1.00 0.00 N ATOM 733 NH2 ARG A 46 -4.054 3.092 -5.349 1.00 0.00 N ATOM 0 H ARG A 46 -2.633 -2.397 -3.981 1.00 0.00 H new ATOM 0 HA ARG A 46 -2.998 -0.707 -1.751 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.421 -0.573 -1.698 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -4.552 0.523 -2.754 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -5.975 -1.940 -3.802 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -6.791 -0.406 -3.575 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -4.402 -0.879 -5.424 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -6.068 -0.688 -5.932 1.00 0.00 H new ATOM 0 HE ARG A 46 -5.919 1.619 -4.616 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -3.300 0.352 -6.764 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -2.546 1.948 -6.840 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -4.712 3.542 -4.713 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -3.290 3.631 -5.758 1.00 0.00 H new ATOM 747 N PHE A 47 -3.810 -2.768 -0.501 1.00 0.00 N ATOM 748 CA PHE A 47 -4.159 -3.904 0.325 1.00 0.00 C ATOM 749 C PHE A 47 -5.548 -3.631 0.878 1.00 0.00 C ATOM 750 O PHE A 47 -5.907 -2.463 1.051 1.00 0.00 O ATOM 751 CB PHE A 47 -3.105 -4.025 1.455 1.00 0.00 C ATOM 752 CG PHE A 47 -1.707 -4.059 0.846 1.00 0.00 C ATOM 753 CD1 PHE A 47 -1.356 -5.004 -0.143 1.00 0.00 C ATOM 754 CD2 PHE A 47 -0.749 -3.065 1.156 1.00 0.00 C ATOM 755 CE1 PHE A 47 -0.117 -4.929 -0.801 1.00 0.00 C ATOM 756 CE2 PHE A 47 0.506 -3.032 0.545 1.00 0.00 C ATOM 757 CZ PHE A 47 0.814 -3.956 -0.442 1.00 0.00 C ATOM 0 H PHE A 47 -3.483 -1.976 0.053 1.00 0.00 H new ATOM 0 HA PHE A 47 -4.167 -4.843 -0.228 1.00 0.00 H new ATOM 0 HB2 PHE A 47 -3.194 -3.183 2.141 1.00 0.00 H new ATOM 0 HB3 PHE A 47 -3.282 -4.930 2.036 1.00 0.00 H new ATOM 0 HD1 PHE A 47 -2.048 -5.793 -0.396 1.00 0.00 H new ATOM 0 HD2 PHE A 47 -0.996 -2.309 1.887 1.00 0.00 H new ATOM 0 HE1 PHE A 47 0.115 -5.629 -1.590 1.00 0.00 H new ATOM 0 HE2 PHE A 47 1.234 -2.290 0.840 1.00 0.00 H new ATOM 0 HZ PHE A 47 1.776 -3.922 -0.933 1.00 0.00 H new ATOM 767 N GLN A 48 -6.352 -4.694 1.162 1.00 0.00 N ATOM 768 CA GLN A 48 -7.725 -4.617 1.665 1.00 0.00 C ATOM 769 C GLN A 48 -7.801 -4.314 3.160 1.00 0.00 C ATOM 770 O GLN A 48 -8.643 -3.545 3.611 1.00 0.00 O ATOM 771 CB GLN A 48 -8.562 -5.883 1.256 1.00 0.00 C ATOM 772 CG GLN A 48 -8.476 -7.214 2.080 1.00 0.00 C ATOM 773 CD GLN A 48 -7.070 -7.814 2.157 1.00 0.00 C ATOM 774 OE1 GLN A 48 -6.106 -7.128 2.462 1.00 0.00 O ATOM 775 NE2 GLN A 48 -6.898 -9.125 1.919 1.00 0.00 N ATOM 0 H GLN A 48 -6.036 -5.656 1.037 1.00 0.00 H new ATOM 0 HA GLN A 48 -8.187 -3.759 1.177 1.00 0.00 H new ATOM 0 HB2 GLN A 48 -9.610 -5.582 1.246 1.00 0.00 H new ATOM 0 HB3 GLN A 48 -8.290 -6.126 0.229 1.00 0.00 H new ATOM 0 HG2 GLN A 48 -8.834 -7.026 3.092 1.00 0.00 H new ATOM 0 HG3 GLN A 48 -9.148 -7.948 1.635 1.00 0.00 H new ATOM 0 HE21 GLN A 48 -7.697 -9.706 1.664 1.00 0.00 H new ATOM 0 HE22 GLN A 48 -5.969 -9.539 1.994 1.00 0.00 H new ATOM 784 N THR A 49 -6.872 -4.899 3.958 1.00 0.00 N ATOM 785 CA THR A 49 -6.723 -4.660 5.394 1.00 0.00 C ATOM 786 C THR A 49 -5.262 -4.353 5.651 1.00 0.00 C ATOM 787 O THR A 49 -4.391 -4.676 4.843 1.00 0.00 O ATOM 788 CB THR A 49 -7.174 -5.819 6.319 1.00 0.00 C ATOM 789 OG1 THR A 49 -6.501 -7.060 6.091 1.00 0.00 O ATOM 790 CG2 THR A 49 -8.681 -6.052 6.147 1.00 0.00 C ATOM 0 H THR A 49 -6.192 -5.568 3.597 1.00 0.00 H new ATOM 0 HA THR A 49 -7.389 -3.834 5.644 1.00 0.00 H new ATOM 0 HB THR A 49 -6.917 -5.502 7.330 1.00 0.00 H new ATOM 0 HG1 THR A 49 -6.841 -7.736 6.714 1.00 0.00 H new ATOM 0 HG21 THR A 49 -9.000 -6.867 6.797 1.00 0.00 H new ATOM 0 HG22 THR A 49 -9.222 -5.144 6.412 1.00 0.00 H new ATOM 0 HG23 THR A 49 -8.893 -6.311 5.110 1.00 0.00 H new ATOM 798 N ILE A 50 -4.943 -3.801 6.856 1.00 0.00 N ATOM 799 CA ILE A 50 -3.593 -3.517 7.356 1.00 0.00 C ATOM 800 C ILE A 50 -2.778 -4.763 7.750 1.00 0.00 C ATOM 801 O ILE A 50 -1.567 -4.713 7.966 1.00 0.00 O ATOM 802 CB ILE A 50 -3.676 -2.479 8.478 1.00 0.00 C ATOM 803 CG1 ILE A 50 -2.324 -1.781 8.771 1.00 0.00 C ATOM 804 CG2 ILE A 50 -4.388 -3.038 9.741 1.00 0.00 C ATOM 805 CD1 ILE A 50 -2.469 -0.454 9.523 1.00 0.00 C ATOM 0 H ILE A 50 -5.664 -3.534 7.526 1.00 0.00 H new ATOM 0 HA ILE A 50 -3.023 -3.101 6.525 1.00 0.00 H new ATOM 0 HB ILE A 50 -4.316 -1.677 8.111 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -1.697 -2.454 9.356 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -1.806 -1.600 7.829 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -4.423 -2.266 10.510 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -5.403 -3.340 9.483 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -3.838 -3.900 10.117 1.00 0.00 H new ATOM 0 HD11 ILE A 50 -1.483 -0.023 9.693 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -3.070 0.236 8.931 1.00 0.00 H new ATOM 0 HD13 ILE A 50 -2.958 -0.630 10.481 1.00 0.00 H new ATOM 817 N GLY A 51 -3.436 -5.958 7.804 1.00 0.00 N ATOM 818 CA GLY A 51 -2.799 -7.238 8.091 1.00 0.00 C ATOM 819 C GLY A 51 -2.326 -7.981 6.863 1.00 0.00 C ATOM 820 O GLY A 51 -1.566 -8.937 6.984 1.00 0.00 O ATOM 0 H GLY A 51 -4.440 -6.038 7.644 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -1.948 -7.068 8.750 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -3.503 -7.868 8.635 1.00 0.00 H new ATOM 824 N GLU A 52 -2.724 -7.518 5.643 1.00 0.00 N ATOM 825 CA GLU A 52 -2.279 -8.027 4.350 1.00 0.00 C ATOM 826 C GLU A 52 -0.999 -7.358 3.921 1.00 0.00 C ATOM 827 O GLU A 52 -0.104 -8.000 3.380 1.00 0.00 O ATOM 828 CB GLU A 52 -3.337 -7.713 3.266 1.00 0.00 C ATOM 829 CG GLU A 52 -2.949 -7.823 1.756 1.00 0.00 C ATOM 830 CD GLU A 52 -2.800 -9.273 1.312 1.00 0.00 C ATOM 831 OE1 GLU A 52 -3.859 -9.957 1.283 1.00 0.00 O ATOM 832 OE2 GLU A 52 -1.653 -9.715 1.030 1.00 0.00 O ATOM 0 H GLU A 52 -3.389 -6.750 5.551 1.00 0.00 H new ATOM 0 HA GLU A 52 -2.129 -9.101 4.457 1.00 0.00 H new ATOM 0 HB2 GLU A 52 -4.184 -8.378 3.435 1.00 0.00 H new ATOM 0 HB3 GLU A 52 -3.690 -6.696 3.439 1.00 0.00 H new ATOM 0 HG2 GLU A 52 -3.711 -7.334 1.149 1.00 0.00 H new ATOM 0 HG3 GLU A 52 -2.013 -7.292 1.582 1.00 0.00 H new ATOM 839 N CYS A 53 -0.900 -6.015 4.145 1.00 0.00 N ATOM 840 CA CYS A 53 0.183 -5.088 3.763 1.00 0.00 C ATOM 841 C CYS A 53 1.636 -5.602 3.972 1.00 0.00 C ATOM 842 O CYS A 53 2.502 -5.596 3.101 1.00 0.00 O ATOM 843 CB CYS A 53 -0.170 -3.671 4.380 1.00 0.00 C ATOM 844 SG CYS A 53 1.164 -2.452 4.474 1.00 0.00 S ATOM 0 H CYS A 53 -1.643 -5.522 4.640 1.00 0.00 H new ATOM 0 HA CYS A 53 0.214 -4.998 2.677 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -0.981 -3.240 3.793 1.00 0.00 H new ATOM 0 HB3 CYS A 53 -0.555 -3.828 5.388 1.00 0.00 H new ATOM 849 N ARG A 54 1.851 -6.153 5.169 1.00 0.00 N ATOM 850 CA ARG A 54 3.035 -6.828 5.682 1.00 0.00 C ATOM 851 C ARG A 54 3.386 -8.206 5.076 1.00 0.00 C ATOM 852 O ARG A 54 4.537 -8.623 5.139 1.00 0.00 O ATOM 853 CB ARG A 54 2.844 -6.899 7.198 1.00 0.00 C ATOM 854 CG ARG A 54 1.740 -7.877 7.611 1.00 0.00 C ATOM 855 CD ARG A 54 1.136 -7.540 8.966 1.00 0.00 C ATOM 856 NE ARG A 54 0.093 -8.602 9.248 1.00 0.00 N ATOM 857 CZ ARG A 54 -0.132 -9.143 10.433 1.00 0.00 C ATOM 858 NH1 ARG A 54 0.606 -8.911 11.505 1.00 0.00 N ATOM 859 NH2 ARG A 54 -1.136 -10.000 10.457 1.00 0.00 N ATOM 0 H ARG A 54 1.116 -6.132 5.876 1.00 0.00 H new ATOM 0 HA ARG A 54 3.906 -6.247 5.380 1.00 0.00 H new ATOM 0 HB2 ARG A 54 3.782 -7.199 7.664 1.00 0.00 H new ATOM 0 HB3 ARG A 54 2.603 -5.906 7.576 1.00 0.00 H new ATOM 0 HG2 ARG A 54 0.954 -7.872 6.856 1.00 0.00 H new ATOM 0 HG3 ARG A 54 2.147 -8.888 7.640 1.00 0.00 H new ATOM 0 HD2 ARG A 54 1.902 -7.533 9.741 1.00 0.00 H new ATOM 0 HD3 ARG A 54 0.686 -6.547 8.954 1.00 0.00 H new ATOM 0 HE ARG A 54 -0.478 -8.923 8.466 1.00 0.00 H new ATOM 0 HH11 ARG A 54 1.406 -8.280 11.447 1.00 0.00 H new ATOM 0 HH12 ARG A 54 0.376 -9.363 12.390 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -1.662 -10.193 9.605 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -1.386 -10.469 11.328 1.00 0.00 H new ATOM 873 N LYS A 55 2.434 -8.944 4.413 1.00 0.00 N ATOM 874 CA LYS A 55 2.653 -10.250 3.761 1.00 0.00 C ATOM 875 C LYS A 55 3.305 -10.141 2.379 1.00 0.00 C ATOM 876 O LYS A 55 3.665 -11.142 1.769 1.00 0.00 O ATOM 877 CB LYS A 55 1.311 -11.064 3.630 1.00 0.00 C ATOM 878 CG LYS A 55 1.008 -12.055 4.762 1.00 0.00 C ATOM 879 CD LYS A 55 0.596 -11.477 6.113 1.00 0.00 C ATOM 880 CE LYS A 55 0.321 -12.603 7.122 1.00 0.00 C ATOM 881 NZ LYS A 55 -0.563 -12.147 8.220 1.00 0.00 N ATOM 0 H LYS A 55 1.470 -8.622 4.325 1.00 0.00 H new ATOM 0 HA LYS A 55 3.345 -10.779 4.416 1.00 0.00 H new ATOM 0 HB2 LYS A 55 0.485 -10.356 3.564 1.00 0.00 H new ATOM 0 HB3 LYS A 55 1.334 -11.614 2.689 1.00 0.00 H new ATOM 0 HG2 LYS A 55 0.213 -12.719 4.424 1.00 0.00 H new ATOM 0 HG3 LYS A 55 1.894 -12.671 4.916 1.00 0.00 H new ATOM 0 HD2 LYS A 55 1.384 -10.826 6.492 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -0.296 -10.862 5.995 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -0.140 -13.447 6.609 1.00 0.00 H new ATOM 0 HE3 LYS A 55 1.264 -12.959 7.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -1.101 -12.956 8.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 0.013 -11.736 8.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -1.223 -11.429 7.859 1.00 0.00 H new ATOM 895 N LYS A 56 3.494 -8.911 1.846 1.00 0.00 N ATOM 896 CA LYS A 56 4.156 -8.633 0.578 1.00 0.00 C ATOM 897 C LYS A 56 5.504 -7.925 0.820 1.00 0.00 C ATOM 898 O LYS A 56 6.382 -7.918 -0.046 1.00 0.00 O ATOM 899 CB LYS A 56 3.186 -7.817 -0.360 1.00 0.00 C ATOM 900 CG LYS A 56 2.603 -8.672 -1.510 1.00 0.00 C ATOM 901 CD LYS A 56 1.538 -8.009 -2.431 1.00 0.00 C ATOM 902 CE LYS A 56 0.086 -8.277 -1.988 1.00 0.00 C ATOM 903 NZ LYS A 56 -0.263 -9.721 -2.085 1.00 0.00 N ATOM 0 H LYS A 56 3.173 -8.064 2.315 1.00 0.00 H new ATOM 0 HA LYS A 56 4.388 -9.566 0.065 1.00 0.00 H new ATOM 0 HB2 LYS A 56 2.368 -7.412 0.236 1.00 0.00 H new ATOM 0 HB3 LYS A 56 3.725 -6.968 -0.782 1.00 0.00 H new ATOM 0 HG2 LYS A 56 3.431 -9.002 -2.137 1.00 0.00 H new ATOM 0 HG3 LYS A 56 2.159 -9.566 -1.072 1.00 0.00 H new ATOM 0 HD2 LYS A 56 1.709 -6.933 -2.454 1.00 0.00 H new ATOM 0 HD3 LYS A 56 1.672 -8.375 -3.449 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -0.049 -7.938 -0.961 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -0.597 -7.695 -2.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -1.297 -9.826 -2.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 0.164 -10.125 -2.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 0.099 -10.223 -1.249 1.00 0.00 H new ATOM 917 N CYS A 57 5.684 -7.270 2.003 1.00 0.00 N ATOM 918 CA CYS A 57 6.813 -6.404 2.307 1.00 0.00 C ATOM 919 C CYS A 57 7.526 -6.645 3.638 1.00 0.00 C ATOM 920 O CYS A 57 8.387 -5.848 3.982 1.00 0.00 O ATOM 921 CB CYS A 57 6.355 -4.925 2.290 1.00 0.00 C ATOM 922 SG CYS A 57 6.124 -4.397 0.615 1.00 0.00 S ATOM 0 H CYS A 57 5.021 -7.345 2.775 1.00 0.00 H new ATOM 0 HA CYS A 57 7.537 -6.646 1.529 1.00 0.00 H new ATOM 0 HB2 CYS A 57 5.426 -4.815 2.849 1.00 0.00 H new ATOM 0 HB3 CYS A 57 7.099 -4.297 2.781 1.00 0.00 H new ATOM 927 N LEU A 58 7.270 -7.702 4.446 1.00 0.00 N ATOM 928 CA LEU A 58 8.116 -7.949 5.630 1.00 0.00 C ATOM 929 C LEU A 58 8.577 -9.393 5.698 1.00 0.00 C ATOM 930 O LEU A 58 9.436 -9.731 6.506 1.00 0.00 O ATOM 931 CB LEU A 58 7.446 -7.551 6.984 1.00 0.00 C ATOM 932 CG LEU A 58 7.743 -6.114 7.433 1.00 0.00 C ATOM 933 CD1 LEU A 58 6.917 -5.743 8.681 1.00 0.00 C ATOM 934 CD2 LEU A 58 9.220 -5.844 7.755 1.00 0.00 C ATOM 0 H LEU A 58 6.514 -8.372 4.306 1.00 0.00 H new ATOM 0 HA LEU A 58 8.978 -7.295 5.495 1.00 0.00 H new ATOM 0 HB2 LEU A 58 6.367 -7.676 6.893 1.00 0.00 H new ATOM 0 HB3 LEU A 58 7.783 -8.239 7.759 1.00 0.00 H new ATOM 0 HG LEU A 58 7.468 -5.500 6.575 1.00 0.00 H new ATOM 0 HD11 LEU A 58 7.146 -4.720 8.978 1.00 0.00 H new ATOM 0 HD12 LEU A 58 5.855 -5.825 8.452 1.00 0.00 H new ATOM 0 HD13 LEU A 58 7.165 -6.422 9.497 1.00 0.00 H new ATOM 0 HD21 LEU A 58 9.341 -4.806 8.064 1.00 0.00 H new ATOM 0 HD22 LEU A 58 9.543 -6.502 8.561 1.00 0.00 H new ATOM 0 HD23 LEU A 58 9.826 -6.032 6.869 1.00 0.00 H new ATOM 946 N GLY A 59 7.960 -10.292 4.887 1.00 0.00 N ATOM 947 CA GLY A 59 8.070 -11.750 4.911 1.00 0.00 C ATOM 948 C GLY A 59 7.344 -12.370 6.067 1.00 0.00 C ATOM 949 O GLY A 59 7.946 -13.025 6.909 1.00 0.00 O ATOM 0 H GLY A 59 7.329 -9.979 4.149 1.00 0.00 H new ATOM 0 HA2 GLY A 59 7.673 -12.155 3.980 1.00 0.00 H new ATOM 0 HA3 GLY A 59 9.123 -12.029 4.957 1.00 0.00 H new ATOM 953 N LYS A 60 6.022 -12.136 6.129 1.00 0.00 N ATOM 954 CA LYS A 60 5.150 -12.620 7.171 1.00 0.00 C ATOM 955 C LYS A 60 4.141 -13.601 6.525 1.00 0.00 C ATOM 956 O LYS A 60 3.987 -13.590 5.272 1.00 0.00 O ATOM 957 CB LYS A 60 4.401 -11.427 7.839 1.00 0.00 C ATOM 958 CG LYS A 60 5.285 -10.180 8.035 1.00 0.00 C ATOM 959 CD LYS A 60 4.759 -9.192 9.071 1.00 0.00 C ATOM 960 CE LYS A 60 5.121 -9.524 10.518 1.00 0.00 C ATOM 961 NZ LYS A 60 4.607 -8.456 11.410 1.00 0.00 N ATOM 962 OXT LYS A 60 3.493 -14.361 7.287 1.00 0.00 O ATOM 0 H LYS A 60 5.532 -11.585 5.424 1.00 0.00 H new ATOM 0 HA LYS A 60 5.724 -13.129 7.945 1.00 0.00 H new ATOM 0 HB2 LYS A 60 3.540 -11.160 7.226 1.00 0.00 H new ATOM 0 HB3 LYS A 60 4.016 -11.746 8.808 1.00 0.00 H new ATOM 0 HG2 LYS A 60 6.284 -10.501 8.331 1.00 0.00 H new ATOM 0 HG3 LYS A 60 5.385 -9.666 7.079 1.00 0.00 H new ATOM 0 HD2 LYS A 60 5.144 -8.200 8.834 1.00 0.00 H new ATOM 0 HD3 LYS A 60 3.674 -9.142 8.986 1.00 0.00 H new ATOM 0 HE2 LYS A 60 4.694 -10.486 10.800 1.00 0.00 H new ATOM 0 HE3 LYS A 60 6.202 -9.612 10.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 4.852 -8.679 12.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 5.035 -7.546 11.144 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 3.573 -8.393 11.316 1.00 0.00 H new