USER MOD reduce.3.24.130724 H: found=0, std=0, add=443, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 442 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 ARG N :NH3+ 171:sc=-0.00216 (180deg=-0.168) USER MOD Single : A 4 TYR OH : rot 15:sc= -5.28! USER MOD Single : A 6 ASN : amide:sc= -22! C(o=-22!,f=-39!) USER MOD Single : A 8 HIS : no HE2:sc= -17.5! C(o=-18!,f=-15!) USER MOD Single : A 10 THR OG1 : rot -85:sc= -4.52! USER MOD Single : A 11 GLN : amide:sc=-0.00471 X(o=-0.0047,f=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -1.87 K(o=-1.9,f=-8.6!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.388 K(o=-0.39,f=-5.3!) USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= 0.0256 USER MOD Single : A 49 ASN : amide:sc= -0.653 X(o=-0.65,f=-0.86) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.184 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 ASN : amide:sc= -0.0235 K(o=-0.024,f=-6.2!) USER MOD Single : A 64 THR OG1 : rot 122:sc= 1.32 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 1.905 14.487 -1.503 1.00 0.00 N ATOM 2 CA ARG A 1 2.744 13.311 -1.135 1.00 0.00 C ATOM 3 C ARG A 1 2.262 12.731 0.197 1.00 0.00 C ATOM 4 O ARG A 1 2.420 13.336 1.238 1.00 0.00 O ATOM 5 CB ARG A 1 4.204 13.746 -1.003 1.00 0.00 C ATOM 6 CG ARG A 1 4.976 13.318 -2.252 1.00 0.00 C ATOM 7 CD ARG A 1 5.945 14.428 -2.662 1.00 0.00 C ATOM 8 NE ARG A 1 7.204 14.306 -1.874 1.00 0.00 N ATOM 9 CZ ARG A 1 7.835 15.379 -1.482 1.00 0.00 C ATOM 10 NH1 ARG A 1 7.348 16.105 -0.513 1.00 0.00 N ATOM 11 NH2 ARG A 1 8.952 15.726 -2.060 1.00 0.00 N ATOM 0 H1 ARG A 1 2.325 14.970 -2.323 1.00 0.00 H new ATOM 0 H2 ARG A 1 0.945 14.167 -1.744 1.00 0.00 H new ATOM 0 H3 ARG A 1 1.859 15.146 -0.699 1.00 0.00 H new ATOM 0 HA ARG A 1 2.660 12.551 -1.912 1.00 0.00 H new ATOM 0 HB2 ARG A 1 4.263 14.827 -0.878 1.00 0.00 H new ATOM 0 HB3 ARG A 1 4.650 13.298 -0.115 1.00 0.00 H new ATOM 0 HG2 ARG A 1 5.525 12.397 -2.055 1.00 0.00 H new ATOM 0 HG3 ARG A 1 4.282 13.108 -3.066 1.00 0.00 H new ATOM 0 HD2 ARG A 1 6.163 14.360 -3.728 1.00 0.00 H new ATOM 0 HD3 ARG A 1 5.490 15.404 -2.491 1.00 0.00 H new ATOM 0 HE ARG A 1 7.573 13.384 -1.641 1.00 0.00 H new ATOM 0 HH11 ARG A 1 6.474 15.834 -0.062 1.00 0.00 H new ATOM 0 HH12 ARG A 1 7.841 16.944 -0.207 1.00 0.00 H new ATOM 0 HH21 ARG A 1 9.332 15.159 -2.818 1.00 0.00 H new ATOM 0 HH22 ARG A 1 9.446 16.565 -1.754 1.00 0.00 H new ATOM 27 N GLU A 2 1.676 11.562 0.177 1.00 0.00 N ATOM 28 CA GLU A 2 1.191 10.956 1.452 1.00 0.00 C ATOM 29 C GLU A 2 1.604 9.488 1.519 1.00 0.00 C ATOM 30 O GLU A 2 0.848 8.632 1.933 1.00 0.00 O ATOM 31 CB GLU A 2 -0.333 11.068 1.531 1.00 0.00 C ATOM 32 CG GLU A 2 -0.716 12.287 2.371 1.00 0.00 C ATOM 33 CD GLU A 2 -1.121 13.437 1.446 1.00 0.00 C ATOM 34 OE1 GLU A 2 -1.561 13.157 0.343 1.00 0.00 O ATOM 35 OE2 GLU A 2 -0.984 14.578 1.856 1.00 0.00 O ATOM 0 H GLU A 2 1.513 11.004 -0.661 1.00 0.00 H new ATOM 0 HA GLU A 2 1.635 11.490 2.292 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -0.753 11.158 0.529 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -0.752 10.164 1.973 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -1.539 12.037 3.040 1.00 0.00 H new ATOM 0 HG3 GLU A 2 0.123 12.588 2.998 1.00 0.00 H new ATOM 42 N CYS A 3 2.807 9.201 1.122 1.00 0.00 N ATOM 43 CA CYS A 3 3.311 7.797 1.159 1.00 0.00 C ATOM 44 C CYS A 3 4.835 7.840 1.217 1.00 0.00 C ATOM 45 O CYS A 3 5.464 7.189 2.027 1.00 0.00 O ATOM 46 CB CYS A 3 2.876 7.038 -0.105 1.00 0.00 C ATOM 47 SG CYS A 3 1.143 7.399 -0.497 1.00 0.00 S ATOM 0 H CYS A 3 3.475 9.886 0.768 1.00 0.00 H new ATOM 0 HA CYS A 3 2.904 7.285 2.031 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.512 7.322 -0.944 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.006 5.966 0.045 1.00 0.00 H new ATOM 52 N TYR A 4 5.418 8.627 0.362 1.00 0.00 N ATOM 53 CA TYR A 4 6.903 8.777 0.320 1.00 0.00 C ATOM 54 C TYR A 4 7.597 7.418 0.360 1.00 0.00 C ATOM 55 O TYR A 4 7.962 6.881 -0.667 1.00 0.00 O ATOM 56 CB TYR A 4 7.394 9.648 1.486 1.00 0.00 C ATOM 57 CG TYR A 4 6.286 9.843 2.512 1.00 0.00 C ATOM 58 CD1 TYR A 4 5.241 10.740 2.249 1.00 0.00 C ATOM 59 CD2 TYR A 4 6.312 9.131 3.719 1.00 0.00 C ATOM 60 CE1 TYR A 4 4.222 10.924 3.193 1.00 0.00 C ATOM 61 CE2 TYR A 4 5.292 9.315 4.662 1.00 0.00 C ATOM 62 CZ TYR A 4 4.247 10.211 4.399 1.00 0.00 C ATOM 63 OH TYR A 4 3.244 10.394 5.329 1.00 0.00 O ATOM 0 H TYR A 4 4.918 9.188 -0.328 1.00 0.00 H new ATOM 0 HA TYR A 4 7.158 9.267 -0.620 1.00 0.00 H new ATOM 0 HB2 TYR A 4 8.257 9.179 1.959 1.00 0.00 H new ATOM 0 HB3 TYR A 4 7.724 10.617 1.110 1.00 0.00 H new ATOM 0 HD1 TYR A 4 5.221 11.289 1.319 1.00 0.00 H new ATOM 0 HD2 TYR A 4 7.118 8.441 3.922 1.00 0.00 H new ATOM 0 HE1 TYR A 4 3.417 11.615 2.991 1.00 0.00 H new ATOM 0 HE2 TYR A 4 5.311 8.766 5.592 1.00 0.00 H new ATOM 0 HH TYR A 4 2.488 10.855 4.909 1.00 0.00 H new ATOM 73 N LEU A 5 7.812 6.853 1.517 1.00 0.00 N ATOM 74 CA LEU A 5 8.504 5.557 1.546 1.00 0.00 C ATOM 75 C LEU A 5 7.819 4.535 2.458 1.00 0.00 C ATOM 76 O LEU A 5 7.637 3.394 2.081 1.00 0.00 O ATOM 77 CB LEU A 5 9.922 5.750 2.018 1.00 0.00 C ATOM 78 CG LEU A 5 10.757 6.366 0.896 1.00 0.00 C ATOM 79 CD1 LEU A 5 11.808 7.302 1.497 1.00 0.00 C ATOM 80 CD2 LEU A 5 11.453 5.254 0.107 1.00 0.00 C ATOM 0 H LEU A 5 7.540 7.234 2.423 1.00 0.00 H new ATOM 0 HA LEU A 5 8.478 5.165 0.529 1.00 0.00 H new ATOM 0 HB2 LEU A 5 9.939 6.397 2.895 1.00 0.00 H new ATOM 0 HB3 LEU A 5 10.349 4.793 2.319 1.00 0.00 H new ATOM 0 HG LEU A 5 10.107 6.932 0.228 1.00 0.00 H new ATOM 0 HD11 LEU A 5 12.404 7.742 0.697 1.00 0.00 H new ATOM 0 HD12 LEU A 5 11.312 8.094 2.057 1.00 0.00 H new ATOM 0 HD13 LEU A 5 12.458 6.738 2.165 1.00 0.00 H new ATOM 0 HD21 LEU A 5 12.048 5.694 -0.693 1.00 0.00 H new ATOM 0 HD22 LEU A 5 12.103 4.687 0.773 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.704 4.589 -0.322 1.00 0.00 H new ATOM 92 N ASN A 6 7.472 4.905 3.660 1.00 0.00 N ATOM 93 CA ASN A 6 6.840 3.913 4.578 1.00 0.00 C ATOM 94 C ASN A 6 7.697 2.638 4.565 1.00 0.00 C ATOM 95 O ASN A 6 8.730 2.604 3.926 1.00 0.00 O ATOM 96 CB ASN A 6 5.383 3.642 4.131 1.00 0.00 C ATOM 97 CG ASN A 6 5.272 2.425 3.190 1.00 0.00 C ATOM 98 OD1 ASN A 6 5.816 1.375 3.446 1.00 0.00 O ATOM 99 ND2 ASN A 6 4.548 2.521 2.107 1.00 0.00 N ATOM 0 H ASN A 6 7.597 5.842 4.044 1.00 0.00 H new ATOM 0 HA ASN A 6 6.795 4.293 5.598 1.00 0.00 H new ATOM 0 HB2 ASN A 6 4.761 3.475 5.011 1.00 0.00 H new ATOM 0 HB3 ASN A 6 4.991 4.525 3.626 1.00 0.00 H new ATOM 0 HD21 ASN A 6 4.446 1.716 1.488 1.00 0.00 H new ATOM 0 HD22 ASN A 6 4.084 3.401 1.880 1.00 0.00 H new ATOM 106 N PRO A 7 7.260 1.632 5.274 1.00 0.00 N ATOM 107 CA PRO A 7 7.984 0.350 5.351 1.00 0.00 C ATOM 108 C PRO A 7 7.681 -0.513 4.116 1.00 0.00 C ATOM 109 O PRO A 7 7.363 -1.680 4.232 1.00 0.00 O ATOM 110 CB PRO A 7 7.418 -0.299 6.617 1.00 0.00 C ATOM 111 CG PRO A 7 6.036 0.356 6.864 1.00 0.00 C ATOM 112 CD PRO A 7 6.019 1.676 6.070 1.00 0.00 C ATOM 0 HA PRO A 7 9.067 0.469 5.381 1.00 0.00 H new ATOM 0 HB2 PRO A 7 7.320 -1.377 6.490 1.00 0.00 H new ATOM 0 HB3 PRO A 7 8.082 -0.137 7.466 1.00 0.00 H new ATOM 0 HG2 PRO A 7 5.232 -0.303 6.536 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.881 0.542 7.927 1.00 0.00 H new ATOM 0 HD2 PRO A 7 5.138 1.746 5.432 1.00 0.00 H new ATOM 0 HD3 PRO A 7 6.001 2.540 6.734 1.00 0.00 H new ATOM 120 N HIS A 8 7.770 0.052 2.936 1.00 0.00 N ATOM 121 CA HIS A 8 7.478 -0.736 1.701 1.00 0.00 C ATOM 122 C HIS A 8 7.968 0.034 0.467 1.00 0.00 C ATOM 123 O HIS A 8 8.671 1.020 0.576 1.00 0.00 O ATOM 124 CB HIS A 8 5.967 -0.954 1.592 1.00 0.00 C ATOM 125 CG HIS A 8 5.550 -2.097 2.479 1.00 0.00 C ATOM 126 ND1 HIS A 8 5.856 -3.419 2.185 1.00 0.00 N ATOM 127 CD2 HIS A 8 4.836 -2.131 3.651 1.00 0.00 C ATOM 128 CE1 HIS A 8 5.327 -4.184 3.159 1.00 0.00 C ATOM 129 NE2 HIS A 8 4.696 -3.449 4.078 1.00 0.00 N ATOM 0 H HIS A 8 8.032 1.025 2.776 1.00 0.00 H new ATOM 0 HA HIS A 8 7.990 -1.697 1.754 1.00 0.00 H new ATOM 0 HB2 HIS A 8 5.438 -0.046 1.881 1.00 0.00 H new ATOM 0 HB3 HIS A 8 5.695 -1.166 0.558 1.00 0.00 H new ATOM 0 HD1 HIS A 8 6.385 -3.750 1.378 1.00 0.00 H new ATOM 0 HD2 HIS A 8 4.442 -1.266 4.164 1.00 0.00 H new ATOM 0 HE1 HIS A 8 5.404 -5.261 3.193 1.00 0.00 H new ATOM 137 N ASP A 9 7.603 -0.413 -0.708 1.00 0.00 N ATOM 138 CA ASP A 9 8.044 0.284 -1.956 1.00 0.00 C ATOM 139 C ASP A 9 7.475 1.708 -1.979 1.00 0.00 C ATOM 140 O ASP A 9 8.128 2.641 -2.403 1.00 0.00 O ATOM 141 CB ASP A 9 7.541 -0.488 -3.176 1.00 0.00 C ATOM 142 CG ASP A 9 8.598 -0.450 -4.281 1.00 0.00 C ATOM 143 OD1 ASP A 9 9.544 0.308 -4.143 1.00 0.00 O ATOM 144 OD2 ASP A 9 8.444 -1.180 -5.246 1.00 0.00 O ATOM 0 H ASP A 9 7.016 -1.234 -0.858 1.00 0.00 H new ATOM 0 HA ASP A 9 9.133 0.330 -1.979 1.00 0.00 H new ATOM 0 HB2 ASP A 9 7.325 -1.520 -2.901 1.00 0.00 H new ATOM 0 HB3 ASP A 9 6.609 -0.052 -3.536 1.00 0.00 H new ATOM 149 N THR A 10 6.271 1.881 -1.507 1.00 0.00 N ATOM 150 CA THR A 10 5.650 3.241 -1.469 1.00 0.00 C ATOM 151 C THR A 10 5.437 3.798 -2.879 1.00 0.00 C ATOM 152 O THR A 10 5.822 3.209 -3.870 1.00 0.00 O ATOM 153 CB THR A 10 6.548 4.202 -0.680 1.00 0.00 C ATOM 154 OG1 THR A 10 7.713 3.516 -0.248 1.00 0.00 O ATOM 155 CG2 THR A 10 5.784 4.717 0.534 1.00 0.00 C ATOM 0 H THR A 10 5.683 1.132 -1.142 1.00 0.00 H new ATOM 0 HA THR A 10 4.679 3.150 -0.982 1.00 0.00 H new ATOM 0 HB THR A 10 6.836 5.039 -1.316 1.00 0.00 H new ATOM 0 HG1 THR A 10 7.525 3.048 0.592 1.00 0.00 H new ATOM 0 HG21 THR A 10 6.417 5.401 1.099 1.00 0.00 H new ATOM 0 HG22 THR A 10 4.887 5.242 0.204 1.00 0.00 H new ATOM 0 HG23 THR A 10 5.500 3.877 1.168 1.00 0.00 H new ATOM 163 N GLN A 11 4.824 4.948 -2.951 1.00 0.00 N ATOM 164 CA GLN A 11 4.556 5.610 -4.252 1.00 0.00 C ATOM 165 C GLN A 11 3.817 6.921 -3.963 1.00 0.00 C ATOM 166 O GLN A 11 2.610 7.005 -4.060 1.00 0.00 O ATOM 167 CB GLN A 11 3.705 4.700 -5.143 1.00 0.00 C ATOM 168 CG GLN A 11 3.145 5.509 -6.315 1.00 0.00 C ATOM 169 CD GLN A 11 2.569 4.555 -7.364 1.00 0.00 C ATOM 170 OE1 GLN A 11 1.372 4.510 -7.568 1.00 0.00 O ATOM 171 NE2 GLN A 11 3.374 3.784 -8.042 1.00 0.00 N ATOM 0 H GLN A 11 4.491 5.467 -2.138 1.00 0.00 H new ATOM 0 HA GLN A 11 5.489 5.811 -4.778 1.00 0.00 H new ATOM 0 HB2 GLN A 11 4.308 3.871 -5.515 1.00 0.00 H new ATOM 0 HB3 GLN A 11 2.889 4.267 -4.564 1.00 0.00 H new ATOM 0 HG2 GLN A 11 2.370 6.190 -5.963 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.931 6.121 -6.757 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.379 3.821 -7.872 1.00 0.00 H new ATOM 0 HE22 GLN A 11 2.998 3.145 -8.742 1.00 0.00 H new ATOM 180 N THR A 12 4.557 7.925 -3.570 1.00 0.00 N ATOM 181 CA THR A 12 3.972 9.256 -3.217 1.00 0.00 C ATOM 182 C THR A 12 2.660 9.528 -3.960 1.00 0.00 C ATOM 183 O THR A 12 2.452 9.093 -5.076 1.00 0.00 O ATOM 184 CB THR A 12 4.980 10.351 -3.573 1.00 0.00 C ATOM 185 OG1 THR A 12 5.363 10.214 -4.935 1.00 0.00 O ATOM 186 CG2 THR A 12 6.213 10.225 -2.678 1.00 0.00 C ATOM 0 H THR A 12 5.572 7.877 -3.476 1.00 0.00 H new ATOM 0 HA THR A 12 3.755 9.252 -2.149 1.00 0.00 H new ATOM 0 HB THR A 12 4.524 11.329 -3.420 1.00 0.00 H new ATOM 0 HG1 THR A 12 6.007 10.915 -5.166 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.929 11.006 -2.933 1.00 0.00 H new ATOM 0 HG22 THR A 12 5.917 10.331 -1.634 1.00 0.00 H new ATOM 0 HG23 THR A 12 6.673 9.248 -2.827 1.00 0.00 H new ATOM 194 N CYS A 13 1.784 10.274 -3.336 1.00 0.00 N ATOM 195 CA CYS A 13 0.480 10.627 -3.969 1.00 0.00 C ATOM 196 C CYS A 13 0.350 12.156 -4.025 1.00 0.00 C ATOM 197 O CYS A 13 -0.456 12.729 -3.318 1.00 0.00 O ATOM 198 CB CYS A 13 -0.664 10.064 -3.119 1.00 0.00 C ATOM 199 SG CYS A 13 -2.248 10.677 -3.751 1.00 0.00 S ATOM 0 H CYS A 13 1.921 10.658 -2.401 1.00 0.00 H new ATOM 0 HA CYS A 13 0.434 10.209 -4.975 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.648 8.974 -3.145 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.537 10.360 -2.078 1.00 0.00 H new ATOM 204 N PRO A 14 1.155 12.772 -4.854 1.00 0.00 N ATOM 205 CA PRO A 14 1.160 14.240 -5.013 1.00 0.00 C ATOM 206 C PRO A 14 -0.029 14.706 -5.857 1.00 0.00 C ATOM 207 O PRO A 14 -0.869 15.456 -5.402 1.00 0.00 O ATOM 208 CB PRO A 14 2.480 14.517 -5.738 1.00 0.00 C ATOM 209 CG PRO A 14 2.870 13.201 -6.450 1.00 0.00 C ATOM 210 CD PRO A 14 2.130 12.069 -5.713 1.00 0.00 C ATOM 0 HA PRO A 14 1.075 14.767 -4.063 1.00 0.00 H new ATOM 0 HB2 PRO A 14 2.366 15.329 -6.457 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.254 14.822 -5.033 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.585 13.230 -7.502 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.948 13.046 -6.416 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.633 11.397 -6.412 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.817 11.463 -5.122 1.00 0.00 H new ATOM 218 N SER A 15 -0.102 14.278 -7.088 1.00 0.00 N ATOM 219 CA SER A 15 -1.230 14.709 -7.961 1.00 0.00 C ATOM 220 C SER A 15 -2.298 13.614 -8.003 1.00 0.00 C ATOM 221 O SER A 15 -2.196 12.606 -7.333 1.00 0.00 O ATOM 222 CB SER A 15 -0.711 14.970 -9.375 1.00 0.00 C ATOM 223 OG SER A 15 0.543 15.637 -9.299 1.00 0.00 O ATOM 0 H SER A 15 0.571 13.649 -7.526 1.00 0.00 H new ATOM 0 HA SER A 15 -1.667 15.623 -7.559 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.604 14.029 -9.915 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.426 15.577 -9.931 1.00 0.00 H new ATOM 0 HG SER A 15 0.880 15.805 -10.204 1.00 0.00 H new ATOM 229 N GLY A 16 -3.328 13.810 -8.783 1.00 0.00 N ATOM 230 CA GLY A 16 -4.407 12.786 -8.864 1.00 0.00 C ATOM 231 C GLY A 16 -5.327 12.932 -7.653 1.00 0.00 C ATOM 232 O GLY A 16 -6.413 13.469 -7.747 1.00 0.00 O ATOM 0 H GLY A 16 -3.468 14.635 -9.367 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -4.976 12.911 -9.785 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -3.975 11.786 -8.889 1.00 0.00 H new ATOM 236 N GLN A 17 -4.898 12.461 -6.515 1.00 0.00 N ATOM 237 CA GLN A 17 -5.741 12.576 -5.292 1.00 0.00 C ATOM 238 C GLN A 17 -4.844 12.891 -4.094 1.00 0.00 C ATOM 239 O GLN A 17 -3.740 13.374 -4.244 1.00 0.00 O ATOM 240 CB GLN A 17 -6.472 11.253 -5.054 1.00 0.00 C ATOM 241 CG GLN A 17 -7.355 10.935 -6.262 1.00 0.00 C ATOM 242 CD GLN A 17 -6.809 9.699 -6.980 1.00 0.00 C ATOM 243 OE1 GLN A 17 -6.784 8.620 -6.423 1.00 0.00 O ATOM 244 NE2 GLN A 17 -6.369 9.813 -8.204 1.00 0.00 N ATOM 0 H GLN A 17 -3.998 12.000 -6.379 1.00 0.00 H new ATOM 0 HA GLN A 17 -6.472 13.374 -5.420 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -5.752 10.450 -4.895 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -7.081 11.318 -4.152 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -8.381 10.758 -5.940 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -7.377 11.785 -6.944 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -6.390 10.719 -8.671 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -6.004 8.996 -8.693 1.00 0.00 H new ATOM 253 N GLU A 18 -5.306 12.623 -2.904 1.00 0.00 N ATOM 254 CA GLU A 18 -4.475 12.907 -1.703 1.00 0.00 C ATOM 255 C GLU A 18 -4.582 11.739 -0.724 1.00 0.00 C ATOM 256 O GLU A 18 -4.310 11.875 0.452 1.00 0.00 O ATOM 257 CB GLU A 18 -4.976 14.186 -1.030 1.00 0.00 C ATOM 258 CG GLU A 18 -4.501 15.400 -1.828 1.00 0.00 C ATOM 259 CD GLU A 18 -3.183 15.910 -1.246 1.00 0.00 C ATOM 260 OE1 GLU A 18 -2.180 15.239 -1.424 1.00 0.00 O ATOM 261 OE2 GLU A 18 -3.199 16.963 -0.628 1.00 0.00 O ATOM 0 H GLU A 18 -6.223 12.220 -2.712 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.435 13.037 -2.001 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -6.064 14.178 -0.973 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -4.604 14.241 -0.007 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -4.368 15.130 -2.876 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -5.254 16.187 -1.795 1.00 0.00 H new ATOM 268 N ILE A 19 -4.976 10.590 -1.201 1.00 0.00 N ATOM 269 CA ILE A 19 -5.101 9.415 -0.306 1.00 0.00 C ATOM 270 C ILE A 19 -3.959 8.452 -0.588 1.00 0.00 C ATOM 271 O ILE A 19 -3.368 8.458 -1.648 1.00 0.00 O ATOM 272 CB ILE A 19 -6.432 8.718 -0.576 1.00 0.00 C ATOM 273 CG1 ILE A 19 -7.534 9.788 -0.768 1.00 0.00 C ATOM 274 CG2 ILE A 19 -6.759 7.783 0.594 1.00 0.00 C ATOM 275 CD1 ILE A 19 -8.578 9.734 0.358 1.00 0.00 C ATOM 0 H ILE A 19 -5.217 10.418 -2.177 1.00 0.00 H new ATOM 0 HA ILE A 19 -5.062 9.735 0.735 1.00 0.00 H new ATOM 0 HB ILE A 19 -6.373 8.119 -1.485 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -7.079 10.778 -0.796 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -8.026 9.636 -1.729 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -7.709 7.283 0.406 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -5.970 7.037 0.695 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -6.831 8.363 1.514 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -9.335 10.500 0.189 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -9.051 8.752 0.369 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -8.089 9.912 1.316 1.00 0.00 H new ATOM 287 N CYS A 20 -3.650 7.623 0.353 1.00 0.00 N ATOM 288 CA CYS A 20 -2.550 6.644 0.149 1.00 0.00 C ATOM 289 C CYS A 20 -3.087 5.243 0.430 1.00 0.00 C ATOM 290 O CYS A 20 -3.539 4.946 1.516 1.00 0.00 O ATOM 291 CB CYS A 20 -1.391 6.956 1.103 1.00 0.00 C ATOM 292 SG CYS A 20 0.088 6.052 0.578 1.00 0.00 S ATOM 0 H CYS A 20 -4.110 7.576 1.262 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.185 6.705 -0.876 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.191 8.027 1.110 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.659 6.675 2.121 1.00 0.00 H new ATOM 297 N TYR A 21 -3.043 4.371 -0.532 1.00 0.00 N ATOM 298 CA TYR A 21 -3.557 2.999 -0.285 1.00 0.00 C ATOM 299 C TYR A 21 -2.370 2.092 0.004 1.00 0.00 C ATOM 300 O TYR A 21 -1.255 2.374 -0.390 1.00 0.00 O ATOM 301 CB TYR A 21 -4.327 2.491 -1.515 1.00 0.00 C ATOM 302 CG TYR A 21 -3.364 1.991 -2.567 1.00 0.00 C ATOM 303 CD1 TYR A 21 -2.741 0.744 -2.416 1.00 0.00 C ATOM 304 CD2 TYR A 21 -3.091 2.777 -3.692 1.00 0.00 C ATOM 305 CE1 TYR A 21 -1.848 0.285 -3.391 1.00 0.00 C ATOM 306 CE2 TYR A 21 -2.197 2.318 -4.668 1.00 0.00 C ATOM 307 CZ TYR A 21 -1.574 1.071 -4.516 1.00 0.00 C ATOM 308 OH TYR A 21 -0.693 0.619 -5.477 1.00 0.00 O ATOM 0 H TYR A 21 -2.678 4.544 -1.469 1.00 0.00 H new ATOM 0 HA TYR A 21 -4.241 3.002 0.564 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.005 1.689 -1.222 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -4.940 3.293 -1.925 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -2.950 0.138 -1.547 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -3.570 3.738 -3.808 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -1.370 -0.676 -3.275 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -1.988 2.924 -5.537 1.00 0.00 H new ATOM 0 HH TYR A 21 -0.617 1.286 -6.191 1.00 0.00 H new ATOM 318 N VAL A 22 -2.584 1.009 0.684 1.00 0.00 N ATOM 319 CA VAL A 22 -1.436 0.115 0.976 1.00 0.00 C ATOM 320 C VAL A 22 -1.764 -1.305 0.514 1.00 0.00 C ATOM 321 O VAL A 22 -2.597 -1.981 1.083 1.00 0.00 O ATOM 322 CB VAL A 22 -1.140 0.132 2.478 1.00 0.00 C ATOM 323 CG1 VAL A 22 -1.062 1.581 2.973 1.00 0.00 C ATOM 324 CG2 VAL A 22 -2.252 -0.599 3.223 1.00 0.00 C ATOM 0 H VAL A 22 -3.488 0.705 1.046 1.00 0.00 H new ATOM 0 HA VAL A 22 -0.553 0.465 0.441 1.00 0.00 H new ATOM 0 HB VAL A 22 -0.188 -0.365 2.663 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -0.851 1.589 4.042 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -0.267 2.104 2.442 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -2.013 2.081 2.787 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -2.042 -0.587 4.293 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.204 -0.102 3.035 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -2.306 -1.631 2.875 1.00 0.00 H new ATOM 334 N LYS A 23 -1.109 -1.759 -0.523 1.00 0.00 N ATOM 335 CA LYS A 23 -1.374 -3.132 -1.032 1.00 0.00 C ATOM 336 C LYS A 23 -0.287 -4.069 -0.511 1.00 0.00 C ATOM 337 O LYS A 23 0.890 -3.784 -0.610 1.00 0.00 O ATOM 338 CB LYS A 23 -1.343 -3.124 -2.564 1.00 0.00 C ATOM 339 CG LYS A 23 -2.676 -2.605 -3.104 1.00 0.00 C ATOM 340 CD LYS A 23 -2.522 -2.248 -4.584 1.00 0.00 C ATOM 341 CE LYS A 23 -3.180 -3.330 -5.441 1.00 0.00 C ATOM 342 NZ LYS A 23 -2.135 -4.262 -5.953 1.00 0.00 N ATOM 0 H LYS A 23 -0.401 -1.235 -1.038 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.353 -3.470 -0.692 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.527 -2.494 -2.917 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.155 -4.130 -2.939 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.450 -3.362 -2.980 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -2.993 -1.729 -2.539 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -2.982 -1.280 -4.785 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -1.466 -2.159 -4.840 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -3.915 -3.879 -4.852 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -3.715 -2.874 -6.274 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.582 -4.998 -6.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.450 -3.733 -6.529 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.643 -4.706 -5.151 1.00 0.00 H new ATOM 356 N SER A 24 -0.665 -5.180 0.054 1.00 0.00 N ATOM 357 CA SER A 24 0.360 -6.116 0.585 1.00 0.00 C ATOM 358 C SER A 24 0.011 -7.555 0.200 1.00 0.00 C ATOM 359 O SER A 24 -0.946 -8.126 0.689 1.00 0.00 O ATOM 360 CB SER A 24 0.417 -5.999 2.108 1.00 0.00 C ATOM 361 OG SER A 24 -0.714 -5.269 2.565 1.00 0.00 O ATOM 0 H SER A 24 -1.633 -5.479 0.170 1.00 0.00 H new ATOM 0 HA SER A 24 1.329 -5.858 0.158 1.00 0.00 H new ATOM 0 HB2 SER A 24 0.431 -6.991 2.560 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.336 -5.497 2.412 1.00 0.00 H new ATOM 0 HG SER A 24 -0.682 -5.193 3.542 1.00 0.00 H new ATOM 367 N TRP A 25 0.777 -8.143 -0.676 1.00 0.00 N ATOM 368 CA TRP A 25 0.491 -9.550 -1.088 1.00 0.00 C ATOM 369 C TRP A 25 1.801 -10.329 -1.242 1.00 0.00 C ATOM 370 O TRP A 25 2.724 -9.892 -1.899 1.00 0.00 O ATOM 371 CB TRP A 25 -0.236 -9.538 -2.425 1.00 0.00 C ATOM 372 CG TRP A 25 0.643 -8.911 -3.443 1.00 0.00 C ATOM 373 CD1 TRP A 25 1.329 -9.555 -4.410 1.00 0.00 C ATOM 374 CD2 TRP A 25 0.946 -7.516 -3.584 1.00 0.00 C ATOM 375 NE1 TRP A 25 2.016 -8.617 -5.166 1.00 0.00 N ATOM 376 CE2 TRP A 25 1.811 -7.338 -4.685 1.00 0.00 C ATOM 377 CE3 TRP A 25 0.541 -6.397 -2.862 1.00 0.00 C ATOM 378 CZ2 TRP A 25 2.259 -6.068 -5.056 1.00 0.00 C ATOM 379 CZ3 TRP A 25 0.983 -5.133 -3.214 1.00 0.00 C ATOM 380 CH2 TRP A 25 1.843 -4.956 -4.313 1.00 0.00 C ATOM 0 H TRP A 25 1.586 -7.714 -1.124 1.00 0.00 H new ATOM 0 HA TRP A 25 -0.125 -10.028 -0.326 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -0.494 -10.554 -2.723 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -1.171 -8.984 -2.341 1.00 0.00 H new ATOM 0 HD1 TRP A 25 1.341 -10.623 -4.569 1.00 0.00 H new ATOM 0 HE1 TRP A 25 2.598 -8.842 -5.973 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -0.124 -6.516 -2.019 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 2.917 -5.945 -5.904 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 0.665 -4.275 -2.640 1.00 0.00 H new ATOM 0 HH2 TRP A 25 2.181 -3.966 -4.583 1.00 0.00 H new ATOM 391 N CYS A 26 1.879 -11.490 -0.647 1.00 0.00 N ATOM 392 CA CYS A 26 3.116 -12.316 -0.761 1.00 0.00 C ATOM 393 C CYS A 26 2.892 -13.366 -1.861 1.00 0.00 C ATOM 394 O CYS A 26 1.795 -13.530 -2.357 1.00 0.00 O ATOM 395 CB CYS A 26 3.407 -12.968 0.616 1.00 0.00 C ATOM 396 SG CYS A 26 3.928 -14.706 0.462 1.00 0.00 S ATOM 0 H CYS A 26 1.135 -11.903 -0.084 1.00 0.00 H new ATOM 0 HA CYS A 26 3.981 -11.712 -1.034 1.00 0.00 H new ATOM 0 HB2 CYS A 26 4.186 -12.401 1.126 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.513 -12.913 1.238 1.00 0.00 H new ATOM 401 N ASN A 27 3.917 -14.077 -2.243 1.00 0.00 N ATOM 402 CA ASN A 27 3.751 -15.110 -3.301 1.00 0.00 C ATOM 403 C ASN A 27 3.729 -16.494 -2.649 1.00 0.00 C ATOM 404 O ASN A 27 3.538 -16.623 -1.457 1.00 0.00 O ATOM 405 CB ASN A 27 4.919 -15.024 -4.287 1.00 0.00 C ATOM 406 CG ASN A 27 4.953 -13.631 -4.918 1.00 0.00 C ATOM 407 OD1 ASN A 27 4.185 -12.766 -4.549 1.00 0.00 O ATOM 408 ND2 ASN A 27 5.818 -13.377 -5.862 1.00 0.00 N ATOM 0 H ASN A 27 4.861 -13.987 -1.868 1.00 0.00 H new ATOM 0 HA ASN A 27 2.817 -14.943 -3.837 1.00 0.00 H new ATOM 0 HB2 ASN A 27 5.859 -15.225 -3.772 1.00 0.00 H new ATOM 0 HB3 ASN A 27 4.811 -15.783 -5.062 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.849 -12.452 -6.290 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.463 -14.104 -6.172 1.00 0.00 H new ATOM 415 N ALA A 28 3.909 -17.532 -3.417 1.00 0.00 N ATOM 416 CA ALA A 28 3.878 -18.901 -2.828 1.00 0.00 C ATOM 417 C ALA A 28 5.251 -19.274 -2.283 1.00 0.00 C ATOM 418 O ALA A 28 5.453 -20.356 -1.767 1.00 0.00 O ATOM 419 CB ALA A 28 3.460 -19.910 -3.899 1.00 0.00 C ATOM 0 H ALA A 28 4.076 -17.493 -4.423 1.00 0.00 H new ATOM 0 HA ALA A 28 3.158 -18.916 -2.010 1.00 0.00 H new ATOM 0 HB1 ALA A 28 3.438 -20.911 -3.467 1.00 0.00 H new ATOM 0 HB2 ALA A 28 2.469 -19.654 -4.273 1.00 0.00 H new ATOM 0 HB3 ALA A 28 4.175 -19.885 -4.721 1.00 0.00 H new ATOM 425 N TRP A 29 6.201 -18.402 -2.409 1.00 0.00 N ATOM 426 CA TRP A 29 7.564 -18.718 -1.918 1.00 0.00 C ATOM 427 C TRP A 29 8.195 -17.486 -1.258 1.00 0.00 C ATOM 428 O TRP A 29 9.401 -17.382 -1.160 1.00 0.00 O ATOM 429 CB TRP A 29 8.420 -19.149 -3.097 1.00 0.00 C ATOM 430 CG TRP A 29 7.871 -20.401 -3.695 1.00 0.00 C ATOM 431 CD1 TRP A 29 6.664 -20.548 -4.298 1.00 0.00 C ATOM 432 CD2 TRP A 29 8.515 -21.685 -3.757 1.00 0.00 C ATOM 433 NE1 TRP A 29 6.539 -21.864 -4.718 1.00 0.00 N ATOM 434 CE2 TRP A 29 7.664 -22.603 -4.405 1.00 0.00 C ATOM 435 CE3 TRP A 29 9.757 -22.121 -3.304 1.00 0.00 C ATOM 436 CZ2 TRP A 29 8.046 -23.934 -4.598 1.00 0.00 C ATOM 437 CZ3 TRP A 29 10.156 -23.456 -3.491 1.00 0.00 C ATOM 438 CH2 TRP A 29 9.299 -24.363 -4.139 1.00 0.00 C ATOM 0 H TRP A 29 6.094 -17.480 -2.832 1.00 0.00 H new ATOM 0 HA TRP A 29 7.503 -19.518 -1.180 1.00 0.00 H new ATOM 0 HB2 TRP A 29 8.445 -18.358 -3.847 1.00 0.00 H new ATOM 0 HB3 TRP A 29 9.447 -19.312 -2.771 1.00 0.00 H new ATOM 0 HD1 TRP A 29 5.925 -19.771 -4.429 1.00 0.00 H new ATOM 0 HE1 TRP A 29 5.720 -22.239 -5.197 1.00 0.00 H new ATOM 0 HE3 TRP A 29 10.419 -21.429 -2.805 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 7.382 -24.625 -5.096 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 11.122 -23.785 -3.137 1.00 0.00 H new ATOM 0 HH2 TRP A 29 9.606 -25.389 -4.283 1.00 0.00 H new ATOM 449 N CYS A 30 7.401 -16.550 -0.805 1.00 0.00 N ATOM 450 CA CYS A 30 7.980 -15.331 -0.156 1.00 0.00 C ATOM 451 C CYS A 30 8.593 -15.643 1.212 1.00 0.00 C ATOM 452 O CYS A 30 8.821 -14.741 1.985 1.00 0.00 O ATOM 453 CB CYS A 30 6.905 -14.266 0.038 1.00 0.00 C ATOM 454 SG CYS A 30 5.750 -14.782 1.336 1.00 0.00 S ATOM 0 H CYS A 30 6.383 -16.575 -0.855 1.00 0.00 H new ATOM 0 HA CYS A 30 8.763 -14.969 -0.822 1.00 0.00 H new ATOM 0 HB2 CYS A 30 7.367 -13.316 0.307 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.367 -14.106 -0.896 1.00 0.00 H new ATOM 459 N SER A 31 8.853 -16.885 1.530 1.00 0.00 N ATOM 460 CA SER A 31 9.449 -17.202 2.864 1.00 0.00 C ATOM 461 C SER A 31 10.555 -16.188 3.161 1.00 0.00 C ATOM 462 O SER A 31 11.693 -16.365 2.774 1.00 0.00 O ATOM 463 CB SER A 31 10.041 -18.611 2.840 1.00 0.00 C ATOM 464 OG SER A 31 10.757 -18.840 4.046 1.00 0.00 O ATOM 0 H SER A 31 8.680 -17.690 0.928 1.00 0.00 H new ATOM 0 HA SER A 31 8.680 -17.151 3.635 1.00 0.00 H new ATOM 0 HB2 SER A 31 9.247 -19.350 2.729 1.00 0.00 H new ATOM 0 HB3 SER A 31 10.704 -18.725 1.983 1.00 0.00 H new ATOM 0 HG SER A 31 11.137 -19.743 4.035 1.00 0.00 H new ATOM 470 N SER A 32 10.212 -15.113 3.820 1.00 0.00 N ATOM 471 CA SER A 32 11.214 -14.054 4.120 1.00 0.00 C ATOM 472 C SER A 32 12.129 -13.871 2.924 1.00 0.00 C ATOM 473 O SER A 32 13.278 -14.271 2.927 1.00 0.00 O ATOM 474 CB SER A 32 12.041 -14.432 5.331 1.00 0.00 C ATOM 475 OG SER A 32 11.274 -15.261 6.193 1.00 0.00 O ATOM 0 H SER A 32 9.271 -14.924 4.166 1.00 0.00 H new ATOM 0 HA SER A 32 10.687 -13.123 4.331 1.00 0.00 H new ATOM 0 HB2 SER A 32 12.945 -14.954 5.018 1.00 0.00 H new ATOM 0 HB3 SER A 32 12.359 -13.534 5.861 1.00 0.00 H new ATOM 0 HG SER A 32 11.812 -15.506 6.975 1.00 0.00 H new ATOM 481 N ARG A 33 11.619 -13.269 1.905 1.00 0.00 N ATOM 482 CA ARG A 33 12.438 -13.044 0.682 1.00 0.00 C ATOM 483 C ARG A 33 12.260 -11.601 0.196 1.00 0.00 C ATOM 484 O ARG A 33 12.857 -10.685 0.723 1.00 0.00 O ATOM 485 CB ARG A 33 12.002 -14.021 -0.413 1.00 0.00 C ATOM 486 CG ARG A 33 12.775 -15.333 -0.263 1.00 0.00 C ATOM 487 CD ARG A 33 14.136 -15.203 -0.950 1.00 0.00 C ATOM 488 NE ARG A 33 15.077 -14.471 -0.055 1.00 0.00 N ATOM 489 CZ ARG A 33 15.911 -15.133 0.697 1.00 0.00 C ATOM 490 NH1 ARG A 33 15.539 -16.252 1.256 1.00 0.00 N ATOM 491 NH2 ARG A 33 17.119 -14.677 0.890 1.00 0.00 N ATOM 0 H ARG A 33 10.663 -12.917 1.857 1.00 0.00 H new ATOM 0 HA ARG A 33 13.489 -13.212 0.915 1.00 0.00 H new ATOM 0 HB2 ARG A 33 10.930 -14.208 -0.343 1.00 0.00 H new ATOM 0 HB3 ARG A 33 12.187 -13.588 -1.396 1.00 0.00 H new ATOM 0 HG2 ARG A 33 12.909 -15.570 0.792 1.00 0.00 H new ATOM 0 HG3 ARG A 33 12.209 -16.154 -0.705 1.00 0.00 H new ATOM 0 HD2 ARG A 33 14.533 -16.191 -1.183 1.00 0.00 H new ATOM 0 HD3 ARG A 33 14.029 -14.671 -1.895 1.00 0.00 H new ATOM 0 HE ARG A 33 15.068 -13.451 -0.031 1.00 0.00 H new ATOM 0 HH11 ARG A 33 14.596 -16.609 1.105 1.00 0.00 H new ATOM 0 HH12 ARG A 33 16.192 -16.770 1.844 1.00 0.00 H new ATOM 0 HH21 ARG A 33 17.410 -13.803 0.452 1.00 0.00 H new ATOM 0 HH22 ARG A 33 17.772 -15.195 1.478 1.00 0.00 H new ATOM 505 N GLY A 34 11.446 -11.388 -0.804 1.00 0.00 N ATOM 506 CA GLY A 34 11.242 -10.002 -1.311 1.00 0.00 C ATOM 507 C GLY A 34 9.770 -9.808 -1.672 1.00 0.00 C ATOM 508 O GLY A 34 9.435 -9.456 -2.786 1.00 0.00 O ATOM 0 H GLY A 34 10.916 -12.112 -1.289 1.00 0.00 H new ATOM 0 HA2 GLY A 34 11.541 -9.278 -0.553 1.00 0.00 H new ATOM 0 HA3 GLY A 34 11.869 -9.826 -2.185 1.00 0.00 H new ATOM 512 N LYS A 35 8.888 -10.034 -0.739 1.00 0.00 N ATOM 513 CA LYS A 35 7.437 -9.863 -1.030 1.00 0.00 C ATOM 514 C LYS A 35 7.232 -8.560 -1.807 1.00 0.00 C ATOM 515 O LYS A 35 8.040 -7.656 -1.743 1.00 0.00 O ATOM 516 CB LYS A 35 6.654 -9.807 0.283 1.00 0.00 C ATOM 517 CG LYS A 35 7.191 -10.871 1.245 1.00 0.00 C ATOM 518 CD LYS A 35 8.007 -10.193 2.349 1.00 0.00 C ATOM 519 CE LYS A 35 7.082 -9.331 3.210 1.00 0.00 C ATOM 520 NZ LYS A 35 7.219 -9.728 4.639 1.00 0.00 N ATOM 0 H LYS A 35 9.109 -10.330 0.212 1.00 0.00 H new ATOM 0 HA LYS A 35 7.080 -10.704 -1.624 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.745 -8.818 0.731 1.00 0.00 H new ATOM 0 HB3 LYS A 35 5.594 -9.975 0.094 1.00 0.00 H new ATOM 0 HG2 LYS A 35 6.365 -11.433 1.681 1.00 0.00 H new ATOM 0 HG3 LYS A 35 7.812 -11.585 0.705 1.00 0.00 H new ATOM 0 HD2 LYS A 35 8.500 -10.945 2.966 1.00 0.00 H new ATOM 0 HD3 LYS A 35 8.792 -9.577 1.910 1.00 0.00 H new ATOM 0 HE2 LYS A 35 7.333 -8.277 3.089 1.00 0.00 H new ATOM 0 HE3 LYS A 35 6.048 -9.452 2.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 6.590 -9.142 5.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 6.959 -10.729 4.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 8.204 -9.591 4.945 1.00 0.00 H new ATOM 534 N VAL A 36 6.157 -8.458 -2.539 1.00 0.00 N ATOM 535 CA VAL A 36 5.905 -7.211 -3.318 1.00 0.00 C ATOM 536 C VAL A 36 4.853 -6.381 -2.588 1.00 0.00 C ATOM 537 O VAL A 36 3.727 -6.271 -3.018 1.00 0.00 O ATOM 538 CB VAL A 36 5.390 -7.558 -4.722 1.00 0.00 C ATOM 539 CG1 VAL A 36 6.136 -6.712 -5.755 1.00 0.00 C ATOM 540 CG2 VAL A 36 5.622 -9.043 -5.020 1.00 0.00 C ATOM 0 H VAL A 36 5.444 -9.181 -2.632 1.00 0.00 H new ATOM 0 HA VAL A 36 6.834 -6.649 -3.411 1.00 0.00 H new ATOM 0 HB VAL A 36 4.321 -7.350 -4.771 1.00 0.00 H new ATOM 0 HG11 VAL A 36 5.774 -6.955 -6.754 1.00 0.00 H new ATOM 0 HG12 VAL A 36 5.963 -5.655 -5.553 1.00 0.00 H new ATOM 0 HG13 VAL A 36 7.204 -6.923 -5.695 1.00 0.00 H new ATOM 0 HG21 VAL A 36 5.252 -9.276 -6.019 1.00 0.00 H new ATOM 0 HG22 VAL A 36 6.688 -9.262 -4.968 1.00 0.00 H new ATOM 0 HG23 VAL A 36 5.091 -9.649 -4.286 1.00 0.00 H new ATOM 550 N LEU A 37 5.202 -5.817 -1.471 1.00 0.00 N ATOM 551 CA LEU A 37 4.223 -5.021 -0.702 1.00 0.00 C ATOM 552 C LEU A 37 4.542 -3.532 -0.854 1.00 0.00 C ATOM 553 O LEU A 37 5.519 -3.043 -0.329 1.00 0.00 O ATOM 554 CB LEU A 37 4.344 -5.439 0.760 1.00 0.00 C ATOM 555 CG LEU A 37 3.641 -6.787 0.993 1.00 0.00 C ATOM 556 CD1 LEU A 37 3.720 -7.670 -0.263 1.00 0.00 C ATOM 557 CD2 LEU A 37 4.314 -7.518 2.151 1.00 0.00 C ATOM 0 H LEU A 37 6.132 -5.876 -1.057 1.00 0.00 H new ATOM 0 HA LEU A 37 3.209 -5.192 -1.063 1.00 0.00 H new ATOM 0 HB2 LEU A 37 5.395 -5.518 1.036 1.00 0.00 H new ATOM 0 HB3 LEU A 37 3.902 -4.676 1.401 1.00 0.00 H new ATOM 0 HG LEU A 37 2.594 -6.592 1.224 1.00 0.00 H new ATOM 0 HD11 LEU A 37 3.216 -8.618 -0.074 1.00 0.00 H new ATOM 0 HD12 LEU A 37 3.235 -7.161 -1.096 1.00 0.00 H new ATOM 0 HD13 LEU A 37 4.765 -7.858 -0.511 1.00 0.00 H new ATOM 0 HD21 LEU A 37 3.816 -8.473 2.317 1.00 0.00 H new ATOM 0 HD22 LEU A 37 5.363 -7.692 1.911 1.00 0.00 H new ATOM 0 HD23 LEU A 37 4.244 -6.911 3.054 1.00 0.00 H new ATOM 569 N GLU A 38 3.734 -2.807 -1.579 1.00 0.00 N ATOM 570 CA GLU A 38 4.010 -1.354 -1.763 1.00 0.00 C ATOM 571 C GLU A 38 2.722 -0.543 -1.613 1.00 0.00 C ATOM 572 O GLU A 38 1.647 -0.985 -1.969 1.00 0.00 O ATOM 573 CB GLU A 38 4.592 -1.122 -3.157 1.00 0.00 C ATOM 574 CG GLU A 38 3.604 -1.621 -4.213 1.00 0.00 C ATOM 575 CD GLU A 38 4.288 -2.659 -5.105 1.00 0.00 C ATOM 576 OE1 GLU A 38 4.369 -3.804 -4.692 1.00 0.00 O ATOM 577 OE2 GLU A 38 4.721 -2.290 -6.184 1.00 0.00 O ATOM 0 H GLU A 38 2.899 -3.156 -2.050 1.00 0.00 H new ATOM 0 HA GLU A 38 4.722 -1.032 -1.003 1.00 0.00 H new ATOM 0 HB2 GLU A 38 4.795 -0.061 -3.306 1.00 0.00 H new ATOM 0 HB3 GLU A 38 5.543 -1.645 -3.257 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.731 -2.060 -3.730 1.00 0.00 H new ATOM 0 HG3 GLU A 38 3.248 -0.786 -4.816 1.00 0.00 H new ATOM 584 N PHE A 39 2.833 0.653 -1.104 1.00 0.00 N ATOM 585 CA PHE A 39 1.641 1.520 -0.942 1.00 0.00 C ATOM 586 C PHE A 39 1.794 2.723 -1.876 1.00 0.00 C ATOM 587 O PHE A 39 2.891 3.194 -2.106 1.00 0.00 O ATOM 588 CB PHE A 39 1.545 1.986 0.513 1.00 0.00 C ATOM 589 CG PHE A 39 1.770 0.806 1.434 1.00 0.00 C ATOM 590 CD1 PHE A 39 1.455 -0.491 1.005 1.00 0.00 C ATOM 591 CD2 PHE A 39 2.294 1.009 2.718 1.00 0.00 C ATOM 592 CE1 PHE A 39 1.663 -1.583 1.856 1.00 0.00 C ATOM 593 CE2 PHE A 39 2.502 -0.084 3.571 1.00 0.00 C ATOM 594 CZ PHE A 39 2.186 -1.380 3.139 1.00 0.00 C ATOM 0 H PHE A 39 3.711 1.068 -0.791 1.00 0.00 H new ATOM 0 HA PHE A 39 0.732 0.973 -1.192 1.00 0.00 H new ATOM 0 HB2 PHE A 39 2.287 2.761 0.708 1.00 0.00 H new ATOM 0 HB3 PHE A 39 0.566 2.427 0.701 1.00 0.00 H new ATOM 0 HD1 PHE A 39 1.051 -0.648 0.016 1.00 0.00 H new ATOM 0 HD2 PHE A 39 2.538 2.007 3.050 1.00 0.00 H new ATOM 0 HE1 PHE A 39 1.420 -2.581 1.523 1.00 0.00 H new ATOM 0 HE2 PHE A 39 2.906 0.072 4.561 1.00 0.00 H new ATOM 0 HZ PHE A 39 2.346 -2.222 3.796 1.00 0.00 H new ATOM 604 N GLY A 40 0.723 3.218 -2.441 1.00 0.00 N ATOM 605 CA GLY A 40 0.869 4.371 -3.374 1.00 0.00 C ATOM 606 C GLY A 40 -0.239 5.407 -3.169 1.00 0.00 C ATOM 607 O GLY A 40 -0.660 5.681 -2.061 1.00 0.00 O ATOM 0 H GLY A 40 -0.229 2.880 -2.300 1.00 0.00 H new ATOM 0 HA2 GLY A 40 1.840 4.842 -3.222 1.00 0.00 H new ATOM 0 HA3 GLY A 40 0.846 4.012 -4.403 1.00 0.00 H new ATOM 611 N CYS A 41 -0.693 6.002 -4.242 1.00 0.00 N ATOM 612 CA CYS A 41 -1.740 7.045 -4.150 1.00 0.00 C ATOM 613 C CYS A 41 -3.103 6.446 -4.435 1.00 0.00 C ATOM 614 O CYS A 41 -3.237 5.389 -5.017 1.00 0.00 O ATOM 615 CB CYS A 41 -1.443 8.133 -5.184 1.00 0.00 C ATOM 616 SG CYS A 41 -2.766 9.367 -5.201 1.00 0.00 S ATOM 0 H CYS A 41 -0.373 5.801 -5.189 1.00 0.00 H new ATOM 0 HA CYS A 41 -1.742 7.467 -3.145 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -0.492 8.613 -4.953 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -1.342 7.686 -6.173 1.00 0.00 H new ATOM 621 N ALA A 42 -4.111 7.135 -4.021 1.00 0.00 N ATOM 622 CA ALA A 42 -5.501 6.652 -4.238 1.00 0.00 C ATOM 623 C ALA A 42 -6.496 7.755 -3.876 1.00 0.00 C ATOM 624 O ALA A 42 -6.129 8.845 -3.480 1.00 0.00 O ATOM 625 CB ALA A 42 -5.758 5.426 -3.361 1.00 0.00 C ATOM 0 H ALA A 42 -4.038 8.028 -3.533 1.00 0.00 H new ATOM 0 HA ALA A 42 -5.628 6.384 -5.287 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.777 5.072 -3.520 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -5.054 4.636 -3.624 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -5.627 5.694 -2.313 1.00 0.00 H new ATOM 631 N ALA A 43 -7.756 7.468 -4.018 1.00 0.00 N ATOM 632 CA ALA A 43 -8.809 8.468 -3.703 1.00 0.00 C ATOM 633 C ALA A 43 -9.593 8.027 -2.462 1.00 0.00 C ATOM 634 O ALA A 43 -9.943 8.830 -1.621 1.00 0.00 O ATOM 635 CB ALA A 43 -9.765 8.581 -4.891 1.00 0.00 C ATOM 0 H ALA A 43 -8.107 6.568 -4.345 1.00 0.00 H new ATOM 0 HA ALA A 43 -8.343 9.434 -3.508 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -10.540 9.313 -4.666 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -9.211 8.899 -5.775 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -10.226 7.612 -5.081 1.00 0.00 H new ATOM 641 N THR A 44 -9.882 6.758 -2.342 1.00 0.00 N ATOM 642 CA THR A 44 -10.646 6.282 -1.158 1.00 0.00 C ATOM 643 C THR A 44 -10.236 4.846 -0.824 1.00 0.00 C ATOM 644 O THR A 44 -10.137 4.001 -1.691 1.00 0.00 O ATOM 645 CB THR A 44 -12.145 6.327 -1.464 1.00 0.00 C ATOM 646 OG1 THR A 44 -12.874 5.920 -0.314 1.00 0.00 O ATOM 647 CG2 THR A 44 -12.458 5.386 -2.628 1.00 0.00 C ATOM 0 H THR A 44 -9.622 6.034 -3.012 1.00 0.00 H new ATOM 0 HA THR A 44 -10.429 6.927 -0.306 1.00 0.00 H new ATOM 0 HB THR A 44 -12.431 7.343 -1.735 1.00 0.00 H new ATOM 0 HG1 THR A 44 -13.834 5.950 -0.508 1.00 0.00 H new ATOM 0 HG21 THR A 44 -13.526 5.419 -2.845 1.00 0.00 H new ATOM 0 HG22 THR A 44 -11.899 5.699 -3.510 1.00 0.00 H new ATOM 0 HG23 THR A 44 -12.173 4.369 -2.360 1.00 0.00 H new ATOM 655 N CYS A 45 -9.992 4.575 0.431 1.00 0.00 N ATOM 656 CA CYS A 45 -9.587 3.220 0.863 1.00 0.00 C ATOM 657 C CYS A 45 -10.323 2.152 0.036 1.00 0.00 C ATOM 658 O CYS A 45 -11.517 1.987 0.188 1.00 0.00 O ATOM 659 CB CYS A 45 -9.955 3.067 2.337 1.00 0.00 C ATOM 660 SG CYS A 45 -9.254 1.534 2.992 1.00 0.00 S ATOM 0 H CYS A 45 -10.060 5.257 1.186 1.00 0.00 H new ATOM 0 HA CYS A 45 -8.515 3.089 0.717 1.00 0.00 H new ATOM 0 HB2 CYS A 45 -9.581 3.919 2.904 1.00 0.00 H new ATOM 0 HB3 CYS A 45 -11.039 3.059 2.451 1.00 0.00 H new ATOM 665 N PRO A 46 -9.603 1.457 -0.821 1.00 0.00 N ATOM 666 CA PRO A 46 -10.198 0.413 -1.671 1.00 0.00 C ATOM 667 C PRO A 46 -10.354 -0.892 -0.885 1.00 0.00 C ATOM 668 O PRO A 46 -10.113 -0.945 0.305 1.00 0.00 O ATOM 669 CB PRO A 46 -9.183 0.252 -2.806 1.00 0.00 C ATOM 670 CG PRO A 46 -7.831 0.776 -2.266 1.00 0.00 C ATOM 671 CD PRO A 46 -8.148 1.638 -1.028 1.00 0.00 C ATOM 0 HA PRO A 46 -11.194 0.669 -2.032 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -9.101 -0.792 -3.108 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -9.493 0.815 -3.686 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -7.173 -0.052 -2.002 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -7.314 1.364 -3.024 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -7.578 1.310 -0.158 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -7.897 2.685 -1.197 1.00 0.00 H new ATOM 679 N SER A 47 -10.760 -1.945 -1.541 1.00 0.00 N ATOM 680 CA SER A 47 -10.934 -3.244 -0.831 1.00 0.00 C ATOM 681 C SER A 47 -9.852 -4.225 -1.284 1.00 0.00 C ATOM 682 O SER A 47 -8.759 -3.837 -1.641 1.00 0.00 O ATOM 683 CB SER A 47 -12.312 -3.821 -1.156 1.00 0.00 C ATOM 684 OG SER A 47 -12.748 -4.634 -0.075 1.00 0.00 O ATOM 0 H SER A 47 -10.979 -1.962 -2.537 1.00 0.00 H new ATOM 0 HA SER A 47 -10.850 -3.083 0.244 1.00 0.00 H new ATOM 0 HB2 SER A 47 -13.025 -3.015 -1.330 1.00 0.00 H new ATOM 0 HB3 SER A 47 -12.266 -4.409 -2.073 1.00 0.00 H new ATOM 0 HG SER A 47 -13.632 -5.004 -0.280 1.00 0.00 H new ATOM 690 N VAL A 48 -10.150 -5.495 -1.272 1.00 0.00 N ATOM 691 CA VAL A 48 -9.142 -6.502 -1.703 1.00 0.00 C ATOM 692 C VAL A 48 -9.539 -7.073 -3.066 1.00 0.00 C ATOM 693 O VAL A 48 -10.113 -8.140 -3.159 1.00 0.00 O ATOM 694 CB VAL A 48 -9.079 -7.620 -0.673 1.00 0.00 C ATOM 695 CG1 VAL A 48 -8.318 -8.817 -1.245 1.00 0.00 C ATOM 696 CG2 VAL A 48 -8.365 -7.115 0.584 1.00 0.00 C ATOM 0 H VAL A 48 -11.049 -5.879 -0.982 1.00 0.00 H new ATOM 0 HA VAL A 48 -8.163 -6.030 -1.786 1.00 0.00 H new ATOM 0 HB VAL A 48 -10.093 -7.930 -0.420 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -8.278 -9.612 -0.501 1.00 0.00 H new ATOM 0 HG12 VAL A 48 -8.829 -9.180 -2.137 1.00 0.00 H new ATOM 0 HG13 VAL A 48 -7.304 -8.513 -1.506 1.00 0.00 H new ATOM 0 HG21 VAL A 48 -8.319 -7.915 1.323 1.00 0.00 H new ATOM 0 HG22 VAL A 48 -7.354 -6.801 0.326 1.00 0.00 H new ATOM 0 HG23 VAL A 48 -8.913 -6.269 0.999 1.00 0.00 H new ATOM 706 N ASN A 49 -9.244 -6.365 -4.123 1.00 0.00 N ATOM 707 CA ASN A 49 -9.607 -6.855 -5.481 1.00 0.00 C ATOM 708 C ASN A 49 -9.193 -8.324 -5.631 1.00 0.00 C ATOM 709 O ASN A 49 -9.891 -9.219 -5.201 1.00 0.00 O ATOM 710 CB ASN A 49 -8.895 -6.002 -6.535 1.00 0.00 C ATOM 711 CG ASN A 49 -9.183 -6.563 -7.929 1.00 0.00 C ATOM 712 OD1 ASN A 49 -10.316 -6.857 -8.256 1.00 0.00 O ATOM 713 ND2 ASN A 49 -8.199 -6.722 -8.771 1.00 0.00 N ATOM 0 H ASN A 49 -8.765 -5.465 -4.103 1.00 0.00 H new ATOM 0 HA ASN A 49 -10.685 -6.776 -5.620 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -9.234 -4.968 -6.471 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -7.821 -5.997 -6.349 1.00 0.00 H new ATOM 0 HD21 ASN A 49 -8.381 -7.093 -9.704 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -7.248 -6.475 -8.497 1.00 0.00 H new ATOM 720 N THR A 50 -8.062 -8.582 -6.234 1.00 0.00 N ATOM 721 CA THR A 50 -7.614 -9.993 -6.396 1.00 0.00 C ATOM 722 C THR A 50 -7.200 -10.534 -5.025 1.00 0.00 C ATOM 723 O THR A 50 -7.800 -10.210 -4.019 1.00 0.00 O ATOM 724 CB THR A 50 -6.428 -10.035 -7.364 1.00 0.00 C ATOM 725 OG1 THR A 50 -6.196 -11.376 -7.773 1.00 0.00 O ATOM 726 CG2 THR A 50 -5.181 -9.481 -6.670 1.00 0.00 C ATOM 0 H THR A 50 -7.432 -7.878 -6.619 1.00 0.00 H new ATOM 0 HA THR A 50 -8.420 -10.607 -6.799 1.00 0.00 H new ATOM 0 HB THR A 50 -6.651 -9.426 -8.240 1.00 0.00 H new ATOM 0 HG1 THR A 50 -5.438 -11.402 -8.394 1.00 0.00 H new ATOM 0 HG21 THR A 50 -4.337 -9.511 -7.359 1.00 0.00 H new ATOM 0 HG22 THR A 50 -5.363 -8.451 -6.364 1.00 0.00 H new ATOM 0 HG23 THR A 50 -4.954 -10.086 -5.792 1.00 0.00 H new ATOM 734 N GLY A 51 -6.167 -11.330 -4.964 1.00 0.00 N ATOM 735 CA GLY A 51 -5.714 -11.853 -3.645 1.00 0.00 C ATOM 736 C GLY A 51 -4.739 -10.844 -3.035 1.00 0.00 C ATOM 737 O GLY A 51 -3.727 -11.203 -2.467 1.00 0.00 O ATOM 0 H GLY A 51 -5.620 -11.639 -5.767 1.00 0.00 H new ATOM 0 HA2 GLY A 51 -6.567 -12.004 -2.983 1.00 0.00 H new ATOM 0 HA3 GLY A 51 -5.230 -12.822 -3.767 1.00 0.00 H new ATOM 741 N THR A 52 -5.039 -9.580 -3.163 1.00 0.00 N ATOM 742 CA THR A 52 -4.144 -8.528 -2.614 1.00 0.00 C ATOM 743 C THR A 52 -4.779 -7.936 -1.352 1.00 0.00 C ATOM 744 O THR A 52 -5.946 -7.599 -1.336 1.00 0.00 O ATOM 745 CB THR A 52 -3.968 -7.432 -3.676 1.00 0.00 C ATOM 746 OG1 THR A 52 -3.013 -7.860 -4.637 1.00 0.00 O ATOM 747 CG2 THR A 52 -3.485 -6.135 -3.022 1.00 0.00 C ATOM 0 H THR A 52 -5.876 -9.230 -3.630 1.00 0.00 H new ATOM 0 HA THR A 52 -3.172 -8.950 -2.359 1.00 0.00 H new ATOM 0 HB THR A 52 -4.926 -7.248 -4.161 1.00 0.00 H new ATOM 0 HG1 THR A 52 -2.899 -7.164 -5.317 1.00 0.00 H new ATOM 0 HG21 THR A 52 -3.364 -5.366 -3.785 1.00 0.00 H new ATOM 0 HG22 THR A 52 -4.218 -5.804 -2.286 1.00 0.00 H new ATOM 0 HG23 THR A 52 -2.529 -6.310 -2.529 1.00 0.00 H new ATOM 755 N GLU A 53 -4.023 -7.806 -0.297 1.00 0.00 N ATOM 756 CA GLU A 53 -4.593 -7.235 0.952 1.00 0.00 C ATOM 757 C GLU A 53 -4.445 -5.715 0.925 1.00 0.00 C ATOM 758 O GLU A 53 -3.387 -5.182 1.193 1.00 0.00 O ATOM 759 CB GLU A 53 -3.849 -7.801 2.163 1.00 0.00 C ATOM 760 CG GLU A 53 -3.471 -9.258 1.892 1.00 0.00 C ATOM 761 CD GLU A 53 -3.926 -10.130 3.065 1.00 0.00 C ATOM 762 OE1 GLU A 53 -4.048 -9.600 4.157 1.00 0.00 O ATOM 763 OE2 GLU A 53 -4.144 -11.310 2.850 1.00 0.00 O ATOM 0 H GLU A 53 -3.039 -8.070 -0.247 1.00 0.00 H new ATOM 0 HA GLU A 53 -5.648 -7.498 1.024 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -2.953 -7.212 2.361 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -4.476 -7.736 3.052 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -3.938 -9.600 0.968 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -2.393 -9.346 1.756 1.00 0.00 H new ATOM 770 N ILE A 54 -5.493 -5.006 0.604 1.00 0.00 N ATOM 771 CA ILE A 54 -5.394 -3.527 0.561 1.00 0.00 C ATOM 772 C ILE A 54 -5.889 -2.956 1.891 1.00 0.00 C ATOM 773 O ILE A 54 -6.592 -3.605 2.641 1.00 0.00 O ATOM 774 CB ILE A 54 -6.237 -3.000 -0.623 1.00 0.00 C ATOM 775 CG1 ILE A 54 -5.313 -2.315 -1.629 1.00 0.00 C ATOM 776 CG2 ILE A 54 -7.296 -1.995 -0.151 1.00 0.00 C ATOM 777 CD1 ILE A 54 -5.713 -2.721 -3.048 1.00 0.00 C ATOM 0 H ILE A 54 -6.409 -5.389 0.371 1.00 0.00 H new ATOM 0 HA ILE A 54 -4.360 -3.214 0.414 1.00 0.00 H new ATOM 0 HB ILE A 54 -6.747 -3.846 -1.084 1.00 0.00 H new ATOM 0 HG12 ILE A 54 -5.376 -1.232 -1.518 1.00 0.00 H new ATOM 0 HG13 ILE A 54 -4.277 -2.596 -1.437 1.00 0.00 H new ATOM 0 HG21 ILE A 54 -7.871 -1.644 -1.007 1.00 0.00 H new ATOM 0 HG22 ILE A 54 -7.964 -2.478 0.562 1.00 0.00 H new ATOM 0 HG23 ILE A 54 -6.806 -1.148 0.329 1.00 0.00 H new ATOM 0 HD11 ILE A 54 -5.054 -2.232 -3.766 1.00 0.00 H new ATOM 0 HD12 ILE A 54 -5.628 -3.802 -3.155 1.00 0.00 H new ATOM 0 HD13 ILE A 54 -6.743 -2.418 -3.236 1.00 0.00 H new ATOM 789 N LYS A 55 -5.531 -1.740 2.177 1.00 0.00 N ATOM 790 CA LYS A 55 -5.976 -1.104 3.440 1.00 0.00 C ATOM 791 C LYS A 55 -5.941 0.412 3.261 1.00 0.00 C ATOM 792 O LYS A 55 -5.573 0.915 2.211 1.00 0.00 O ATOM 793 CB LYS A 55 -5.049 -1.520 4.584 1.00 0.00 C ATOM 794 CG LYS A 55 -5.547 -2.836 5.183 1.00 0.00 C ATOM 795 CD LYS A 55 -4.831 -3.098 6.508 1.00 0.00 C ATOM 796 CE LYS A 55 -4.475 -4.582 6.612 1.00 0.00 C ATOM 797 NZ LYS A 55 -4.857 -5.092 7.960 1.00 0.00 N ATOM 0 H LYS A 55 -4.943 -1.155 1.583 1.00 0.00 H new ATOM 0 HA LYS A 55 -6.990 -1.423 3.682 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -4.029 -1.637 4.217 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -5.026 -0.744 5.349 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -6.624 -2.790 5.343 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -5.362 -3.656 4.489 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -3.928 -2.491 6.571 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -5.470 -2.807 7.342 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -4.994 -5.147 5.837 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -3.407 -4.723 6.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -4.615 -6.101 8.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -4.342 -4.560 8.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -5.880 -4.971 8.100 1.00 0.00 H new ATOM 811 N CYS A 56 -6.322 1.143 4.271 1.00 0.00 N ATOM 812 CA CYS A 56 -6.330 2.627 4.155 1.00 0.00 C ATOM 813 C CYS A 56 -5.066 3.186 4.800 1.00 0.00 C ATOM 814 O CYS A 56 -4.617 2.714 5.826 1.00 0.00 O ATOM 815 CB CYS A 56 -7.562 3.201 4.872 1.00 0.00 C ATOM 816 SG CYS A 56 -8.891 1.967 4.931 1.00 0.00 S ATOM 0 H CYS A 56 -6.628 0.776 5.172 1.00 0.00 H new ATOM 0 HA CYS A 56 -6.365 2.907 3.102 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -7.293 3.504 5.884 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -7.909 4.094 4.353 1.00 0.00 H new ATOM 821 N CYS A 57 -4.478 4.179 4.196 1.00 0.00 N ATOM 822 CA CYS A 57 -3.231 4.756 4.761 1.00 0.00 C ATOM 823 C CYS A 57 -3.037 6.179 4.246 1.00 0.00 C ATOM 824 O CYS A 57 -3.451 6.527 3.157 1.00 0.00 O ATOM 825 CB CYS A 57 -2.047 3.896 4.321 1.00 0.00 C ATOM 826 SG CYS A 57 -0.528 4.530 5.071 1.00 0.00 S ATOM 0 H CYS A 57 -4.808 4.615 3.335 1.00 0.00 H new ATOM 0 HA CYS A 57 -3.299 4.776 5.849 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -2.207 2.860 4.618 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -1.960 3.906 3.234 1.00 0.00 H new ATOM 831 N SER A 58 -2.407 7.007 5.021 1.00 0.00 N ATOM 832 CA SER A 58 -2.177 8.402 4.568 1.00 0.00 C ATOM 833 C SER A 58 -0.730 8.801 4.830 1.00 0.00 C ATOM 834 O SER A 58 -0.238 9.780 4.303 1.00 0.00 O ATOM 835 CB SER A 58 -3.121 9.352 5.307 1.00 0.00 C ATOM 836 OG SER A 58 -3.883 10.087 4.358 1.00 0.00 O ATOM 0 H SER A 58 -2.042 6.781 5.946 1.00 0.00 H new ATOM 0 HA SER A 58 -2.375 8.465 3.498 1.00 0.00 H new ATOM 0 HB2 SER A 58 -3.783 8.788 5.964 1.00 0.00 H new ATOM 0 HB3 SER A 58 -2.550 10.033 5.938 1.00 0.00 H new ATOM 0 HG SER A 58 -4.491 10.696 4.827 1.00 0.00 H new ATOM 842 N ALA A 59 -0.046 8.050 5.632 1.00 0.00 N ATOM 843 CA ALA A 59 1.376 8.375 5.927 1.00 0.00 C ATOM 844 C ALA A 59 2.056 7.138 6.518 1.00 0.00 C ATOM 845 O ALA A 59 2.189 6.122 5.865 1.00 0.00 O ATOM 846 CB ALA A 59 1.426 9.534 6.923 1.00 0.00 C ATOM 0 H ALA A 59 -0.407 7.220 6.101 1.00 0.00 H new ATOM 0 HA ALA A 59 1.896 8.667 5.015 1.00 0.00 H new ATOM 0 HB1 ALA A 59 2.465 9.779 7.145 1.00 0.00 H new ATOM 0 HB2 ALA A 59 0.932 10.405 6.493 1.00 0.00 H new ATOM 0 HB3 ALA A 59 0.917 9.246 7.843 1.00 0.00 H new ATOM 852 N ASP A 60 2.451 7.200 7.763 1.00 0.00 N ATOM 853 CA ASP A 60 3.076 6.018 8.405 1.00 0.00 C ATOM 854 C ASP A 60 1.983 5.305 9.186 1.00 0.00 C ATOM 855 O ASP A 60 2.208 4.722 10.228 1.00 0.00 O ATOM 856 CB ASP A 60 4.192 6.463 9.353 1.00 0.00 C ATOM 857 CG ASP A 60 4.990 5.242 9.813 1.00 0.00 C ATOM 858 OD1 ASP A 60 4.455 4.148 9.738 1.00 0.00 O ATOM 859 OD2 ASP A 60 6.122 5.422 10.232 1.00 0.00 O ATOM 0 H ASP A 60 2.365 8.023 8.360 1.00 0.00 H new ATOM 0 HA ASP A 60 3.515 5.357 7.657 1.00 0.00 H new ATOM 0 HB2 ASP A 60 4.850 7.172 8.850 1.00 0.00 H new ATOM 0 HB3 ASP A 60 3.767 6.979 10.214 1.00 0.00 H new ATOM 864 N LYS A 61 0.788 5.364 8.672 1.00 0.00 N ATOM 865 CA LYS A 61 -0.360 4.713 9.344 1.00 0.00 C ATOM 866 C LYS A 61 -0.779 3.487 8.535 1.00 0.00 C ATOM 867 O LYS A 61 -1.739 2.814 8.854 1.00 0.00 O ATOM 868 CB LYS A 61 -1.526 5.702 9.423 1.00 0.00 C ATOM 869 CG LYS A 61 -2.812 4.958 9.788 1.00 0.00 C ATOM 870 CD LYS A 61 -3.794 5.930 10.445 1.00 0.00 C ATOM 871 CE LYS A 61 -5.208 5.655 9.929 1.00 0.00 C ATOM 872 NZ LYS A 61 -6.200 6.020 10.980 1.00 0.00 N ATOM 0 H LYS A 61 0.558 5.844 7.802 1.00 0.00 H new ATOM 0 HA LYS A 61 -0.078 4.407 10.351 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -1.315 6.469 10.168 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -1.648 6.211 8.467 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -3.258 4.522 8.895 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -2.589 4.135 10.467 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -3.763 5.818 11.529 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -3.508 6.958 10.223 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -5.394 6.231 9.022 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -5.312 4.603 9.665 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -7.161 5.833 10.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -6.026 5.452 11.834 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -6.106 7.030 11.211 1.00 0.00 H new ATOM 886 N CYS A 62 -0.064 3.198 7.483 1.00 0.00 N ATOM 887 CA CYS A 62 -0.414 2.023 6.642 1.00 0.00 C ATOM 888 C CYS A 62 -0.582 0.789 7.533 1.00 0.00 C ATOM 889 O CYS A 62 -1.514 0.025 7.378 1.00 0.00 O ATOM 890 CB CYS A 62 0.704 1.771 5.627 1.00 0.00 C ATOM 891 SG CYS A 62 0.898 3.203 4.521 1.00 0.00 S ATOM 0 H CYS A 62 0.750 3.728 7.170 1.00 0.00 H new ATOM 0 HA CYS A 62 -1.347 2.219 6.114 1.00 0.00 H new ATOM 0 HB2 CYS A 62 1.641 1.579 6.150 1.00 0.00 H new ATOM 0 HB3 CYS A 62 0.477 0.880 5.041 1.00 0.00 H new ATOM 896 N ASN A 63 0.313 0.585 8.461 1.00 0.00 N ATOM 897 CA ASN A 63 0.206 -0.595 9.352 1.00 0.00 C ATOM 898 C ASN A 63 0.331 -0.148 10.810 1.00 0.00 C ATOM 899 O ASN A 63 0.872 -0.852 11.641 1.00 0.00 O ATOM 900 CB ASN A 63 1.329 -1.576 9.021 1.00 0.00 C ATOM 901 CG ASN A 63 2.682 -0.924 9.313 1.00 0.00 C ATOM 902 OD1 ASN A 63 2.863 0.256 9.086 1.00 0.00 O ATOM 903 ND2 ASN A 63 3.646 -1.649 9.811 1.00 0.00 N ATOM 0 H ASN A 63 1.115 1.190 8.638 1.00 0.00 H new ATOM 0 HA ASN A 63 -0.759 -1.079 9.205 1.00 0.00 H new ATOM 0 HB2 ASN A 63 1.217 -2.485 9.611 1.00 0.00 H new ATOM 0 HB3 ASN A 63 1.273 -1.868 7.972 1.00 0.00 H new ATOM 0 HD21 ASN A 63 4.552 -1.225 10.010 1.00 0.00 H new ATOM 0 HD22 ASN A 63 3.493 -2.639 10.001 1.00 0.00 H new ATOM 910 N THR A 64 -0.166 1.015 11.129 1.00 0.00 N ATOM 911 CA THR A 64 -0.078 1.508 12.532 1.00 0.00 C ATOM 912 C THR A 64 -1.335 2.308 12.875 1.00 0.00 C ATOM 913 O THR A 64 -1.773 3.146 12.113 1.00 0.00 O ATOM 914 CB THR A 64 1.149 2.397 12.685 1.00 0.00 C ATOM 915 OG1 THR A 64 1.845 2.466 11.448 1.00 0.00 O ATOM 916 CG2 THR A 64 2.052 1.791 13.754 1.00 0.00 C ATOM 0 H THR A 64 -0.630 1.647 10.477 1.00 0.00 H new ATOM 0 HA THR A 64 0.005 0.657 13.208 1.00 0.00 H new ATOM 0 HB THR A 64 0.851 3.404 12.976 1.00 0.00 H new ATOM 0 HG1 THR A 64 1.907 3.400 11.159 1.00 0.00 H new ATOM 0 HG21 THR A 64 2.938 2.414 13.878 1.00 0.00 H new ATOM 0 HG22 THR A 64 1.511 1.736 14.699 1.00 0.00 H new ATOM 0 HG23 THR A 64 2.354 0.789 13.450 1.00 0.00 H new