USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 299 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot -68:sc= 0.489 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -1.52 K(o=-1.5,f=-2.9) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0.298 (180deg=0.298) USER MOD Single : A 20 THR OG1 : rot 98:sc= 1.22 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.109 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.765 USER MOD Single : A 26 SER OG : rot 50:sc= 1.22 USER MOD Single : A 28 SER OG : rot -11:sc= 2.08 USER MOD Single : A 29 SER OG : rot -62:sc= 1.17 USER MOD Single : A 30 HIS : no HE2:sc= -5.28 K(o=-5.3,f=-4) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot -7:sc= 1.09 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -11.197 15.706 -5.307 1.00 0.00 N ATOM 2 CA ALA A 1 -10.345 14.946 -4.356 1.00 0.00 C ATOM 3 C ALA A 1 -10.212 15.684 -3.029 1.00 0.00 C ATOM 4 O ALA A 1 -9.686 16.796 -2.975 1.00 0.00 O ATOM 5 CB ALA A 1 -8.971 14.699 -4.962 1.00 0.00 C ATOM 0 H1 ALA A 1 -11.271 15.182 -6.202 1.00 0.00 H new ATOM 0 H2 ALA A 1 -12.146 15.831 -4.900 1.00 0.00 H new ATOM 0 H3 ALA A 1 -10.771 16.638 -5.486 1.00 0.00 H new ATOM 0 HA ALA A 1 -10.825 13.986 -4.163 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -8.357 14.141 -4.255 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -9.077 14.125 -5.882 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -8.494 15.654 -5.183 1.00 0.00 H new ATOM 13 N MET A 2 -10.692 15.059 -1.959 1.00 0.00 N ATOM 14 CA MET A 2 -10.627 15.657 -0.631 1.00 0.00 C ATOM 15 C MET A 2 -10.743 14.590 0.453 1.00 0.00 C ATOM 16 O MET A 2 -9.905 14.508 1.350 1.00 0.00 O ATOM 17 CB MET A 2 -11.737 16.696 -0.461 1.00 0.00 C ATOM 18 CG MET A 2 -11.651 17.470 0.844 1.00 0.00 C ATOM 19 SD MET A 2 -13.273 17.871 1.521 1.00 0.00 S ATOM 20 CE MET A 2 -13.646 19.382 0.635 1.00 0.00 C ATOM 0 H MET A 2 -11.130 14.138 -1.986 1.00 0.00 H new ATOM 0 HA MET A 2 -9.660 16.149 -0.529 1.00 0.00 H new ATOM 0 HB2 MET A 2 -11.696 17.398 -1.294 1.00 0.00 H new ATOM 0 HB3 MET A 2 -12.704 16.195 -0.513 1.00 0.00 H new ATOM 0 HG2 MET A 2 -11.092 16.884 1.573 1.00 0.00 H new ATOM 0 HG3 MET A 2 -11.092 18.391 0.679 1.00 0.00 H new ATOM 0 HE1 MET A 2 -14.622 19.755 0.946 1.00 0.00 H new ATOM 0 HE2 MET A 2 -12.885 20.130 0.855 1.00 0.00 H new ATOM 0 HE3 MET A 2 -13.659 19.182 -0.436 1.00 0.00 H new ATOM 30 N ASP A 3 -11.789 13.774 0.363 1.00 0.00 N ATOM 31 CA ASP A 3 -12.015 12.712 1.336 1.00 0.00 C ATOM 32 C ASP A 3 -11.707 11.345 0.731 1.00 0.00 C ATOM 33 O ASP A 3 -12.323 10.343 1.093 1.00 0.00 O ATOM 34 CB ASP A 3 -13.461 12.747 1.834 1.00 0.00 C ATOM 35 CG ASP A 3 -14.465 12.624 0.705 1.00 0.00 C ATOM 36 OD1 ASP A 3 -14.530 11.542 0.084 1.00 0.00 O ATOM 37 OD2 ASP A 3 -15.186 13.609 0.441 1.00 0.00 O ATOM 0 H ASP A 3 -12.493 13.828 -0.373 1.00 0.00 H new ATOM 0 HA ASP A 3 -11.343 12.877 2.179 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -13.617 11.936 2.545 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -13.635 13.679 2.371 1.00 0.00 H new ATOM 42 N CYS A 4 -10.750 11.314 -0.190 1.00 0.00 N ATOM 43 CA CYS A 4 -10.360 10.070 -0.845 1.00 0.00 C ATOM 44 C CYS A 4 -8.961 9.643 -0.412 1.00 0.00 C ATOM 45 O CYS A 4 -7.986 10.364 -0.627 1.00 0.00 O ATOM 46 CB CYS A 4 -10.412 10.232 -2.366 1.00 0.00 C ATOM 47 SG CYS A 4 -11.872 9.468 -3.144 1.00 0.00 S ATOM 0 H CYS A 4 -10.230 12.135 -0.500 1.00 0.00 H new ATOM 0 HA CYS A 4 -11.064 9.294 -0.546 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -10.398 11.295 -2.608 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -9.512 9.795 -2.799 1.00 0.00 H new ATOM 52 N THR A 5 -8.869 8.467 0.200 1.00 0.00 N ATOM 53 CA THR A 5 -7.590 7.943 0.665 1.00 0.00 C ATOM 54 C THR A 5 -6.647 7.694 -0.508 1.00 0.00 C ATOM 55 O THR A 5 -6.857 6.778 -1.302 1.00 0.00 O ATOM 56 CB THR A 5 -7.801 6.648 1.449 1.00 0.00 C ATOM 57 OG1 THR A 5 -8.512 5.701 0.672 1.00 0.00 O ATOM 58 CG2 THR A 5 -8.564 6.848 2.741 1.00 0.00 C ATOM 0 H THR A 5 -9.666 7.858 0.386 1.00 0.00 H new ATOM 0 HA THR A 5 -7.137 8.686 1.321 1.00 0.00 H new ATOM 0 HB THR A 5 -6.800 6.290 1.689 1.00 0.00 H new ATOM 0 HG1 THR A 5 -9.429 6.016 0.530 1.00 0.00 H new ATOM 0 HG21 THR A 5 -8.679 5.890 3.248 1.00 0.00 H new ATOM 0 HG22 THR A 5 -8.015 7.536 3.385 1.00 0.00 H new ATOM 0 HG23 THR A 5 -9.548 7.263 2.522 1.00 0.00 H new ATOM 66 N THR A 6 -5.607 8.516 -0.610 1.00 0.00 N ATOM 67 CA THR A 6 -4.631 8.385 -1.687 1.00 0.00 C ATOM 68 C THR A 6 -3.246 8.068 -1.132 1.00 0.00 C ATOM 69 O THR A 6 -2.941 8.380 0.019 1.00 0.00 O ATOM 70 CB THR A 6 -4.580 9.670 -2.514 1.00 0.00 C ATOM 71 OG1 THR A 6 -5.886 10.102 -2.852 1.00 0.00 O ATOM 72 CG2 THR A 6 -3.798 9.521 -3.802 1.00 0.00 C ATOM 0 H THR A 6 -5.418 9.279 0.040 1.00 0.00 H new ATOM 0 HA THR A 6 -4.942 7.560 -2.328 1.00 0.00 H new ATOM 0 HB THR A 6 -4.074 10.400 -1.882 1.00 0.00 H new ATOM 0 HG1 THR A 6 -5.832 10.926 -3.380 1.00 0.00 H new ATOM 0 HG21 THR A 6 -3.801 10.468 -4.341 1.00 0.00 H new ATOM 0 HG22 THR A 6 -2.771 9.237 -3.573 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.259 8.751 -4.420 1.00 0.00 H new ATOM 80 N GLY A 7 -2.412 7.447 -1.959 1.00 0.00 N ATOM 81 CA GLY A 7 -1.069 7.098 -1.534 1.00 0.00 C ATOM 82 C GLY A 7 -0.558 5.835 -2.202 1.00 0.00 C ATOM 83 O GLY A 7 -1.175 5.335 -3.142 1.00 0.00 O ATOM 0 H GLY A 7 -2.642 7.179 -2.916 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -0.394 7.923 -1.760 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.057 6.963 -0.452 1.00 0.00 H new ATOM 87 N PRO A 8 0.579 5.291 -1.735 1.00 0.00 N ATOM 88 CA PRO A 8 1.164 4.073 -2.304 1.00 0.00 C ATOM 89 C PRO A 8 0.351 2.827 -1.971 1.00 0.00 C ATOM 90 O PRO A 8 0.220 1.921 -2.793 1.00 0.00 O ATOM 91 CB PRO A 8 2.543 4.002 -1.647 1.00 0.00 C ATOM 92 CG PRO A 8 2.384 4.729 -0.357 1.00 0.00 C ATOM 93 CD PRO A 8 1.383 5.821 -0.617 1.00 0.00 C ATOM 0 HA PRO A 8 1.196 4.108 -3.393 1.00 0.00 H new ATOM 0 HB2 PRO A 8 2.852 2.969 -1.484 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.304 4.467 -2.273 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.035 4.058 0.428 1.00 0.00 H new ATOM 0 HG3 PRO A 8 3.335 5.143 -0.023 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.768 6.020 0.261 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.871 6.759 -0.883 1.00 0.00 H new ATOM 101 N CYS A 9 -0.194 2.788 -0.759 1.00 0.00 N ATOM 102 CA CYS A 9 -0.994 1.652 -0.316 1.00 0.00 C ATOM 103 C CYS A 9 -2.485 1.959 -0.429 1.00 0.00 C ATOM 104 O CYS A 9 -3.292 1.467 0.359 1.00 0.00 O ATOM 105 CB CYS A 9 -0.639 1.284 1.127 1.00 0.00 C ATOM 106 SG CYS A 9 0.411 -0.197 1.278 1.00 0.00 S ATOM 0 H CYS A 9 -0.096 3.530 -0.066 1.00 0.00 H new ATOM 0 HA CYS A 9 -0.769 0.804 -0.963 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.128 2.128 1.591 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.560 1.122 1.687 1.00 0.00 H new ATOM 111 N CYS A 10 -2.842 2.775 -1.415 1.00 0.00 N ATOM 112 CA CYS A 10 -4.234 3.148 -1.633 1.00 0.00 C ATOM 113 C CYS A 10 -4.529 3.299 -3.122 1.00 0.00 C ATOM 114 O CYS A 10 -3.616 3.459 -3.932 1.00 0.00 O ATOM 115 CB CYS A 10 -4.556 4.451 -0.899 1.00 0.00 C ATOM 116 SG CYS A 10 -4.746 4.259 0.903 1.00 0.00 S ATOM 0 H CYS A 10 -2.186 3.191 -2.076 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.865 2.353 -1.236 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.763 5.172 -1.096 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -5.476 4.869 -1.308 1.00 0.00 H new ATOM 121 N ARG A 11 -5.809 3.246 -3.476 1.00 0.00 N ATOM 122 CA ARG A 11 -6.222 3.375 -4.869 1.00 0.00 C ATOM 123 C ARG A 11 -6.642 4.807 -5.184 1.00 0.00 C ATOM 124 O ARG A 11 -7.520 5.037 -6.016 1.00 0.00 O ATOM 125 CB ARG A 11 -7.374 2.415 -5.171 1.00 0.00 C ATOM 126 CG ARG A 11 -6.916 1.036 -5.617 1.00 0.00 C ATOM 127 CD ARG A 11 -6.898 0.919 -7.132 1.00 0.00 C ATOM 128 NE ARG A 11 -7.326 -0.403 -7.585 1.00 0.00 N ATOM 129 CZ ARG A 11 -8.582 -0.839 -7.515 1.00 0.00 C ATOM 130 NH1 ARG A 11 -9.535 -0.063 -7.013 1.00 0.00 N ATOM 131 NH2 ARG A 11 -8.886 -2.054 -7.949 1.00 0.00 N ATOM 0 H ARG A 11 -6.578 3.115 -2.818 1.00 0.00 H new ATOM 0 HA ARG A 11 -5.370 3.120 -5.499 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -7.993 2.312 -4.280 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -8.003 2.849 -5.948 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -5.919 0.838 -5.224 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.580 0.278 -5.200 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.551 1.678 -7.562 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -5.891 1.120 -7.499 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.622 -1.028 -7.977 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -9.307 0.873 -6.678 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -10.495 -0.403 -6.962 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -8.158 -2.654 -8.336 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -9.848 -2.389 -7.896 1.00 0.00 H new ATOM 145 N GLN A 12 -6.010 5.768 -4.514 1.00 0.00 N ATOM 146 CA GLN A 12 -6.317 7.181 -4.723 1.00 0.00 C ATOM 147 C GLN A 12 -7.697 7.541 -4.175 1.00 0.00 C ATOM 148 O GLN A 12 -8.197 8.641 -4.410 1.00 0.00 O ATOM 149 CB GLN A 12 -6.251 7.523 -6.212 1.00 0.00 C ATOM 150 CG GLN A 12 -5.833 8.958 -6.489 1.00 0.00 C ATOM 151 CD GLN A 12 -4.384 9.070 -6.919 1.00 0.00 C ATOM 152 OE1 GLN A 12 -3.570 8.191 -6.636 1.00 0.00 O ATOM 153 NE2 GLN A 12 -4.053 10.156 -7.608 1.00 0.00 N ATOM 0 H GLN A 12 -5.282 5.594 -3.821 1.00 0.00 H new ATOM 0 HA GLN A 12 -5.572 7.764 -4.182 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -5.548 6.848 -6.700 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.228 7.345 -6.661 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -6.472 9.375 -7.267 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -5.990 9.558 -5.592 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -4.760 10.860 -7.821 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -3.092 10.286 -7.924 1.00 0.00 H new ATOM 162 N CYS A 13 -8.310 6.614 -3.444 1.00 0.00 N ATOM 163 CA CYS A 13 -9.630 6.847 -2.871 1.00 0.00 C ATOM 164 C CYS A 13 -9.947 5.828 -1.780 1.00 0.00 C ATOM 165 O CYS A 13 -10.506 6.175 -0.739 1.00 0.00 O ATOM 166 CB CYS A 13 -10.700 6.792 -3.963 1.00 0.00 C ATOM 167 SG CYS A 13 -11.099 8.412 -4.696 1.00 0.00 S ATOM 0 H CYS A 13 -7.914 5.697 -3.236 1.00 0.00 H new ATOM 0 HA CYS A 13 -9.628 7.840 -2.420 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -10.363 6.121 -4.753 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -11.609 6.361 -3.544 1.00 0.00 H new ATOM 172 N LYS A 14 -9.590 4.570 -2.021 1.00 0.00 N ATOM 173 CA LYS A 14 -9.843 3.508 -1.055 1.00 0.00 C ATOM 174 C LYS A 14 -8.571 2.721 -0.763 1.00 0.00 C ATOM 175 O LYS A 14 -7.627 2.732 -1.553 1.00 0.00 O ATOM 176 CB LYS A 14 -10.931 2.567 -1.574 1.00 0.00 C ATOM 177 CG LYS A 14 -12.177 3.287 -2.064 1.00 0.00 C ATOM 178 CD LYS A 14 -13.041 2.382 -2.927 1.00 0.00 C ATOM 179 CE LYS A 14 -14.115 3.170 -3.658 1.00 0.00 C ATOM 180 NZ LYS A 14 -15.410 3.159 -2.922 1.00 0.00 N ATOM 0 H LYS A 14 -9.126 4.262 -2.875 1.00 0.00 H new ATOM 0 HA LYS A 14 -10.183 3.969 -0.128 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.523 1.969 -2.389 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -11.210 1.875 -0.779 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -12.756 3.637 -1.209 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -11.888 4.169 -2.636 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -12.414 1.861 -3.651 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -13.508 1.620 -2.303 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -13.782 4.199 -3.792 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -14.260 2.750 -4.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -16.116 3.707 -3.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -15.741 2.179 -2.816 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -15.278 3.583 -1.982 1.00 0.00 H new ATOM 194 N LEU A 15 -8.554 2.037 0.376 1.00 0.00 N ATOM 195 CA LEU A 15 -7.399 1.241 0.773 1.00 0.00 C ATOM 196 C LEU A 15 -7.093 0.171 -0.269 1.00 0.00 C ATOM 197 O LEU A 15 -7.988 -0.541 -0.723 1.00 0.00 O ATOM 198 CB LEU A 15 -7.649 0.586 2.133 1.00 0.00 C ATOM 199 CG LEU A 15 -8.002 1.553 3.263 1.00 0.00 C ATOM 200 CD1 LEU A 15 -8.419 0.788 4.509 1.00 0.00 C ATOM 201 CD2 LEU A 15 -6.825 2.468 3.565 1.00 0.00 C ATOM 0 H LEU A 15 -9.328 2.018 1.041 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.539 1.906 0.849 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -8.458 -0.136 2.028 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.758 0.027 2.419 1.00 0.00 H new ATOM 0 HG LEU A 15 -8.843 2.168 2.942 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -8.667 1.493 5.303 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -9.291 0.174 4.284 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.599 0.148 4.835 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -7.092 3.150 4.372 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -5.966 1.868 3.867 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -6.572 3.042 2.673 1.00 0.00 H new ATOM 213 N LYS A 16 -5.823 0.063 -0.643 1.00 0.00 N ATOM 214 CA LYS A 16 -5.401 -0.923 -1.631 1.00 0.00 C ATOM 215 C LYS A 16 -5.743 -2.336 -1.165 1.00 0.00 C ATOM 216 O LYS A 16 -5.764 -2.614 0.034 1.00 0.00 O ATOM 217 CB LYS A 16 -3.898 -0.804 -1.893 1.00 0.00 C ATOM 218 CG LYS A 16 -3.562 -0.093 -3.193 1.00 0.00 C ATOM 219 CD LYS A 16 -2.073 0.195 -3.302 1.00 0.00 C ATOM 220 CE LYS A 16 -1.681 0.569 -4.722 1.00 0.00 C ATOM 221 NZ LYS A 16 -0.296 0.129 -5.051 1.00 0.00 N ATOM 0 H LYS A 16 -5.069 0.645 -0.278 1.00 0.00 H new ATOM 0 HA LYS A 16 -5.937 -0.727 -2.559 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.435 -0.268 -1.065 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -3.461 -1.802 -1.911 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -3.878 -0.707 -4.037 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.120 0.842 -3.252 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.808 1.007 -2.624 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.508 -0.682 -2.986 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.382 0.116 -5.423 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.758 1.649 -4.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -0.068 0.403 -6.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 0.376 0.581 -4.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -0.228 -0.905 -4.957 1.00 0.00 H new ATOM 235 N PRO A 17 -6.017 -3.251 -2.110 1.00 0.00 N ATOM 236 CA PRO A 17 -6.359 -4.640 -1.787 1.00 0.00 C ATOM 237 C PRO A 17 -5.344 -5.285 -0.849 1.00 0.00 C ATOM 238 O PRO A 17 -4.155 -5.359 -1.162 1.00 0.00 O ATOM 239 CB PRO A 17 -6.344 -5.336 -3.149 1.00 0.00 C ATOM 240 CG PRO A 17 -6.629 -4.254 -4.132 1.00 0.00 C ATOM 241 CD PRO A 17 -6.015 -3.004 -3.564 1.00 0.00 C ATOM 0 HA PRO A 17 -7.314 -4.713 -1.266 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.379 -5.803 -3.344 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.096 -6.124 -3.199 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -6.202 -4.490 -5.107 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -7.702 -4.131 -4.276 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.005 -2.845 -3.943 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.596 -2.118 -3.822 1.00 0.00 H new ATOM 249 N ALA A 18 -5.820 -5.753 0.301 1.00 0.00 N ATOM 250 CA ALA A 18 -4.954 -6.395 1.285 1.00 0.00 C ATOM 251 C ALA A 18 -4.104 -7.486 0.640 1.00 0.00 C ATOM 252 O ALA A 18 -4.614 -8.536 0.251 1.00 0.00 O ATOM 253 CB ALA A 18 -5.786 -6.974 2.420 1.00 0.00 C ATOM 0 H ALA A 18 -6.801 -5.700 0.575 1.00 0.00 H new ATOM 0 HA ALA A 18 -4.281 -5.639 1.690 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.128 -7.450 3.147 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -6.345 -6.174 2.906 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -6.481 -7.713 2.021 1.00 0.00 H new ATOM 259 N GLY A 19 -2.807 -7.225 0.528 1.00 0.00 N ATOM 260 CA GLY A 19 -1.905 -8.189 -0.075 1.00 0.00 C ATOM 261 C GLY A 19 -1.289 -7.680 -1.364 1.00 0.00 C ATOM 262 O GLY A 19 -0.873 -8.466 -2.214 1.00 0.00 O ATOM 0 H GLY A 19 -2.363 -6.363 0.844 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -1.112 -8.431 0.632 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -2.447 -9.113 -0.275 1.00 0.00 H new ATOM 266 N THR A 20 -1.230 -6.359 -1.508 1.00 0.00 N ATOM 267 CA THR A 20 -0.660 -5.743 -2.699 1.00 0.00 C ATOM 268 C THR A 20 0.761 -5.264 -2.426 1.00 0.00 C ATOM 269 O THR A 20 1.007 -4.539 -1.463 1.00 0.00 O ATOM 270 CB THR A 20 -1.528 -4.571 -3.159 1.00 0.00 C ATOM 271 OG1 THR A 20 -2.878 -4.973 -3.303 1.00 0.00 O ATOM 272 CG2 THR A 20 -1.083 -3.977 -4.478 1.00 0.00 C ATOM 0 H THR A 20 -1.571 -5.695 -0.813 1.00 0.00 H new ATOM 0 HA THR A 20 -0.630 -6.492 -3.491 1.00 0.00 H new ATOM 0 HB THR A 20 -1.422 -3.812 -2.384 1.00 0.00 H new ATOM 0 HG1 THR A 20 -3.382 -4.720 -2.502 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.741 -3.151 -4.745 1.00 0.00 H new ATOM 0 HG22 THR A 20 -0.060 -3.611 -4.386 1.00 0.00 H new ATOM 0 HG23 THR A 20 -1.126 -4.741 -5.254 1.00 0.00 H new ATOM 280 N THR A 21 1.694 -5.678 -3.276 1.00 0.00 N ATOM 281 CA THR A 21 3.094 -5.297 -3.122 1.00 0.00 C ATOM 282 C THR A 21 3.241 -3.790 -2.931 1.00 0.00 C ATOM 283 O THR A 21 2.321 -3.024 -3.217 1.00 0.00 O ATOM 284 CB THR A 21 3.904 -5.751 -4.336 1.00 0.00 C ATOM 285 OG1 THR A 21 3.056 -5.994 -5.445 1.00 0.00 O ATOM 286 CG2 THR A 21 4.698 -7.012 -4.081 1.00 0.00 C ATOM 0 H THR A 21 1.507 -6.278 -4.079 1.00 0.00 H new ATOM 0 HA THR A 21 3.478 -5.791 -2.230 1.00 0.00 H new ATOM 0 HB THR A 21 4.598 -4.936 -4.543 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.594 -6.282 -6.212 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.251 -7.282 -4.981 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.397 -6.842 -3.262 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.019 -7.822 -3.816 1.00 0.00 H new ATOM 294 N CYS A 22 4.406 -3.375 -2.444 1.00 0.00 N ATOM 295 CA CYS A 22 4.674 -1.962 -2.212 1.00 0.00 C ATOM 296 C CYS A 22 6.171 -1.671 -2.277 1.00 0.00 C ATOM 297 O CYS A 22 6.598 -0.705 -2.910 1.00 0.00 O ATOM 298 CB CYS A 22 4.116 -1.534 -0.854 1.00 0.00 C ATOM 299 SG CYS A 22 4.413 0.216 -0.440 1.00 0.00 S ATOM 0 H CYS A 22 5.178 -3.997 -2.203 1.00 0.00 H new ATOM 0 HA CYS A 22 4.180 -1.390 -2.997 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.042 -1.722 -0.840 1.00 0.00 H new ATOM 0 HB3 CYS A 22 4.559 -2.159 -0.079 1.00 0.00 H new ATOM 304 N TRP A 23 6.963 -2.509 -1.616 1.00 0.00 N ATOM 305 CA TRP A 23 8.411 -2.335 -1.599 1.00 0.00 C ATOM 306 C TRP A 23 9.093 -3.483 -0.862 1.00 0.00 C ATOM 307 O TRP A 23 8.433 -4.410 -0.394 1.00 0.00 O ATOM 308 CB TRP A 23 8.774 -1.006 -0.936 1.00 0.00 C ATOM 309 CG TRP A 23 9.983 -0.352 -1.533 1.00 0.00 C ATOM 310 CD1 TRP A 23 11.048 0.171 -0.859 1.00 0.00 C ATOM 311 CD2 TRP A 23 10.251 -0.152 -2.926 1.00 0.00 C ATOM 312 NE1 TRP A 23 11.962 0.685 -1.747 1.00 0.00 N ATOM 313 CE2 TRP A 23 11.496 0.498 -3.022 1.00 0.00 C ATOM 314 CE3 TRP A 23 9.560 -0.461 -4.101 1.00 0.00 C ATOM 315 CZ2 TRP A 23 12.063 0.845 -4.246 1.00 0.00 C ATOM 316 CZ3 TRP A 23 10.124 -0.115 -5.315 1.00 0.00 C ATOM 317 CH2 TRP A 23 11.364 0.531 -5.379 1.00 0.00 C ATOM 0 H TRP A 23 6.628 -3.314 -1.086 1.00 0.00 H new ATOM 0 HA TRP A 23 8.762 -2.332 -2.631 1.00 0.00 H new ATOM 0 HB2 TRP A 23 7.926 -0.326 -1.015 1.00 0.00 H new ATOM 0 HB3 TRP A 23 8.949 -1.175 0.127 1.00 0.00 H new ATOM 0 HD1 TRP A 23 11.157 0.180 0.215 1.00 0.00 H new ATOM 0 HE1 TRP A 23 12.844 1.133 -1.498 1.00 0.00 H new ATOM 0 HE3 TRP A 23 8.603 -0.961 -4.061 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 13.020 1.344 -4.299 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 9.599 -0.347 -6.230 1.00 0.00 H new ATOM 0 HH2 TRP A 23 11.778 0.787 -6.343 1.00 0.00 H new ATOM 328 N ARG A 24 10.418 -3.409 -0.761 1.00 0.00 N ATOM 329 CA ARG A 24 11.203 -4.436 -0.079 1.00 0.00 C ATOM 330 C ARG A 24 12.697 -4.156 -0.214 1.00 0.00 C ATOM 331 O ARG A 24 13.478 -4.451 0.690 1.00 0.00 O ATOM 332 CB ARG A 24 10.885 -5.825 -0.642 1.00 0.00 C ATOM 333 CG ARG A 24 11.693 -6.943 -0.002 1.00 0.00 C ATOM 334 CD ARG A 24 10.823 -8.147 0.328 1.00 0.00 C ATOM 335 NE ARG A 24 11.395 -9.391 -0.181 1.00 0.00 N ATOM 336 CZ ARG A 24 12.541 -9.912 0.250 1.00 0.00 C ATOM 337 NH1 ARG A 24 13.241 -9.299 1.197 1.00 0.00 N ATOM 338 NH2 ARG A 24 12.989 -11.048 -0.266 1.00 0.00 N ATOM 0 H ARG A 24 10.973 -2.644 -1.145 1.00 0.00 H new ATOM 0 HA ARG A 24 10.935 -4.413 0.977 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.824 -6.030 -0.502 1.00 0.00 H new ATOM 0 HB3 ARG A 24 11.071 -5.823 -1.716 1.00 0.00 H new ATOM 0 HG2 ARG A 24 12.493 -7.246 -0.677 1.00 0.00 H new ATOM 0 HG3 ARG A 24 12.166 -6.575 0.908 1.00 0.00 H new ATOM 0 HD2 ARG A 24 10.700 -8.220 1.409 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.830 -8.004 -0.097 1.00 0.00 H new ATOM 0 HE ARG A 24 10.886 -9.890 -0.910 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.901 -8.425 1.597 1.00 0.00 H new ATOM 0 HH12 ARG A 24 14.119 -9.702 1.524 1.00 0.00 H new ATOM 0 HH21 ARG A 24 12.455 -11.523 -0.994 1.00 0.00 H new ATOM 0 HH22 ARG A 24 13.868 -11.447 0.065 1.00 0.00 H new ATOM 352 N THR A 25 13.088 -3.588 -1.353 1.00 0.00 N ATOM 353 CA THR A 25 14.489 -3.269 -1.616 1.00 0.00 C ATOM 354 C THR A 25 15.279 -4.531 -1.948 1.00 0.00 C ATOM 355 O THR A 25 16.352 -4.771 -1.394 1.00 0.00 O ATOM 356 CB THR A 25 15.118 -2.556 -0.414 1.00 0.00 C ATOM 357 OG1 THR A 25 14.128 -1.882 0.343 1.00 0.00 O ATOM 358 CG2 THR A 25 16.169 -1.540 -0.804 1.00 0.00 C ATOM 0 H THR A 25 12.452 -3.339 -2.110 1.00 0.00 H new ATOM 0 HA THR A 25 14.524 -2.600 -2.476 1.00 0.00 H new ATOM 0 HB THR A 25 15.596 -3.342 0.171 1.00 0.00 H new ATOM 0 HG1 THR A 25 14.549 -1.434 1.107 1.00 0.00 H new ATOM 0 HG21 THR A 25 16.574 -1.072 0.094 1.00 0.00 H new ATOM 0 HG22 THR A 25 16.972 -2.038 -1.347 1.00 0.00 H new ATOM 0 HG23 THR A 25 15.719 -0.777 -1.440 1.00 0.00 H new ATOM 366 N SER A 26 14.737 -5.334 -2.858 1.00 0.00 N ATOM 367 CA SER A 26 15.384 -6.574 -3.270 1.00 0.00 C ATOM 368 C SER A 26 14.564 -7.280 -4.341 1.00 0.00 C ATOM 369 O SER A 26 14.943 -7.314 -5.511 1.00 0.00 O ATOM 370 CB SER A 26 15.579 -7.499 -2.067 1.00 0.00 C ATOM 371 OG SER A 26 16.840 -7.285 -1.457 1.00 0.00 O ATOM 0 H SER A 26 13.850 -5.147 -3.325 1.00 0.00 H new ATOM 0 HA SER A 26 16.360 -6.325 -3.687 1.00 0.00 H new ATOM 0 HB2 SER A 26 14.786 -7.326 -1.340 1.00 0.00 H new ATOM 0 HB3 SER A 26 15.498 -8.538 -2.386 1.00 0.00 H new ATOM 0 HG SER A 26 16.965 -6.327 -1.291 1.00 0.00 H new ATOM 377 N VAL A 27 13.436 -7.843 -3.928 1.00 0.00 N ATOM 378 CA VAL A 27 12.551 -8.552 -4.845 1.00 0.00 C ATOM 379 C VAL A 27 11.132 -7.979 -4.816 1.00 0.00 C ATOM 380 O VAL A 27 10.266 -8.416 -5.573 1.00 0.00 O ATOM 381 CB VAL A 27 12.494 -10.057 -4.514 1.00 0.00 C ATOM 382 CG1 VAL A 27 11.934 -10.280 -3.117 1.00 0.00 C ATOM 383 CG2 VAL A 27 11.670 -10.804 -5.553 1.00 0.00 C ATOM 0 H VAL A 27 13.111 -7.823 -2.961 1.00 0.00 H new ATOM 0 HA VAL A 27 12.965 -8.418 -5.844 1.00 0.00 H new ATOM 0 HB VAL A 27 13.510 -10.451 -4.538 1.00 0.00 H new ATOM 0 HG11 VAL A 27 11.902 -11.349 -2.904 1.00 0.00 H new ATOM 0 HG12 VAL A 27 12.571 -9.783 -2.386 1.00 0.00 H new ATOM 0 HG13 VAL A 27 10.926 -9.869 -3.059 1.00 0.00 H new ATOM 0 HG21 VAL A 27 11.642 -11.864 -5.302 1.00 0.00 H new ATOM 0 HG22 VAL A 27 10.655 -10.407 -5.566 1.00 0.00 H new ATOM 0 HG23 VAL A 27 12.122 -10.676 -6.536 1.00 0.00 H new ATOM 393 N SER A 28 10.900 -7.001 -3.942 1.00 0.00 N ATOM 394 CA SER A 28 9.586 -6.376 -3.823 1.00 0.00 C ATOM 395 C SER A 28 8.514 -7.413 -3.499 1.00 0.00 C ATOM 396 O SER A 28 8.122 -8.205 -4.356 1.00 0.00 O ATOM 397 CB SER A 28 9.227 -5.641 -5.115 1.00 0.00 C ATOM 398 OG SER A 28 8.726 -6.537 -6.092 1.00 0.00 O ATOM 0 H SER A 28 11.604 -6.625 -3.307 1.00 0.00 H new ATOM 0 HA SER A 28 9.629 -5.657 -3.004 1.00 0.00 H new ATOM 0 HB2 SER A 28 8.482 -4.874 -4.905 1.00 0.00 H new ATOM 0 HB3 SER A 28 10.109 -5.131 -5.503 1.00 0.00 H new ATOM 0 HG SER A 28 8.883 -7.460 -5.801 1.00 0.00 H new ATOM 404 N SER A 29 8.042 -7.402 -2.256 1.00 0.00 N ATOM 405 CA SER A 29 7.016 -8.342 -1.822 1.00 0.00 C ATOM 406 C SER A 29 6.590 -8.069 -0.382 1.00 0.00 C ATOM 407 O SER A 29 6.300 -8.997 0.374 1.00 0.00 O ATOM 408 CB SER A 29 7.526 -9.779 -1.950 1.00 0.00 C ATOM 409 OG SER A 29 6.570 -10.705 -1.464 1.00 0.00 O ATOM 0 H SER A 29 8.354 -6.753 -1.533 1.00 0.00 H new ATOM 0 HA SER A 29 6.147 -8.210 -2.466 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.750 -9.997 -2.994 1.00 0.00 H new ATOM 0 HB3 SER A 29 8.458 -9.888 -1.395 1.00 0.00 H new ATOM 0 HG SER A 29 6.411 -10.541 -0.511 1.00 0.00 H new ATOM 415 N HIS A 30 6.550 -6.794 -0.007 1.00 0.00 N ATOM 416 CA HIS A 30 6.154 -6.412 1.344 1.00 0.00 C ATOM 417 C HIS A 30 4.693 -6.769 1.601 1.00 0.00 C ATOM 418 O HIS A 30 4.304 -7.055 2.734 1.00 0.00 O ATOM 419 CB HIS A 30 6.374 -4.913 1.561 1.00 0.00 C ATOM 420 CG HIS A 30 7.619 -4.598 2.330 1.00 0.00 C ATOM 421 ND1 HIS A 30 7.653 -3.696 3.373 1.00 0.00 N ATOM 422 CD2 HIS A 30 8.881 -5.073 2.206 1.00 0.00 C ATOM 423 CE1 HIS A 30 8.881 -3.629 3.855 1.00 0.00 C ATOM 424 NE2 HIS A 30 9.645 -4.456 3.165 1.00 0.00 N ATOM 0 H HIS A 30 6.786 -6.011 -0.617 1.00 0.00 H new ATOM 0 HA HIS A 30 6.775 -6.965 2.049 1.00 0.00 H new ATOM 0 HB2 HIS A 30 6.420 -4.416 0.592 1.00 0.00 H new ATOM 0 HB3 HIS A 30 5.515 -4.501 2.090 1.00 0.00 H new ATOM 0 HD1 HIS A 30 6.854 -3.164 3.718 1.00 0.00 H new ATOM 0 HD2 HIS A 30 9.223 -5.802 1.486 1.00 0.00 H new ATOM 0 HE1 HIS A 30 9.205 -3.004 4.674 1.00 0.00 H new ATOM 433 N TYR A 31 3.890 -6.753 0.542 1.00 0.00 N ATOM 434 CA TYR A 31 2.473 -7.077 0.652 1.00 0.00 C ATOM 435 C TYR A 31 1.766 -6.118 1.604 1.00 0.00 C ATOM 436 O TYR A 31 1.925 -6.206 2.822 1.00 0.00 O ATOM 437 CB TYR A 31 2.294 -8.517 1.136 1.00 0.00 C ATOM 438 CG TYR A 31 2.590 -9.554 0.076 1.00 0.00 C ATOM 439 CD1 TYR A 31 2.084 -9.423 -1.211 1.00 0.00 C ATOM 440 CD2 TYR A 31 3.375 -10.664 0.363 1.00 0.00 C ATOM 441 CE1 TYR A 31 2.352 -10.369 -2.183 1.00 0.00 C ATOM 442 CE2 TYR A 31 3.648 -11.614 -0.603 1.00 0.00 C ATOM 443 CZ TYR A 31 3.134 -11.462 -1.874 1.00 0.00 C ATOM 444 OH TYR A 31 3.404 -12.405 -2.838 1.00 0.00 O ATOM 0 H TYR A 31 4.197 -6.519 -0.402 1.00 0.00 H new ATOM 0 HA TYR A 31 2.026 -6.974 -0.337 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.947 -8.688 1.992 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.270 -8.649 1.486 1.00 0.00 H new ATOM 0 HD1 TYR A 31 1.471 -8.568 -1.456 1.00 0.00 H new ATOM 0 HD2 TYR A 31 3.778 -10.786 1.357 1.00 0.00 H new ATOM 0 HE1 TYR A 31 1.951 -10.253 -3.179 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.261 -12.471 -0.364 1.00 0.00 H new ATOM 0 HH TYR A 31 3.969 -13.109 -2.457 1.00 0.00 H new ATOM 454 N CYS A 32 0.984 -5.203 1.041 1.00 0.00 N ATOM 455 CA CYS A 32 0.251 -4.229 1.840 1.00 0.00 C ATOM 456 C CYS A 32 -0.878 -4.901 2.613 1.00 0.00 C ATOM 457 O CYS A 32 -1.318 -5.996 2.262 1.00 0.00 O ATOM 458 CB CYS A 32 -0.315 -3.125 0.944 1.00 0.00 C ATOM 459 SG CYS A 32 -0.885 -1.651 1.851 1.00 0.00 S ATOM 0 H CYS A 32 0.842 -5.116 0.035 1.00 0.00 H new ATOM 0 HA CYS A 32 0.944 -3.787 2.555 1.00 0.00 H new ATOM 0 HB2 CYS A 32 0.450 -2.825 0.228 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -1.148 -3.530 0.369 1.00 0.00 H new ATOM 464 N THR A 33 -1.342 -4.240 3.668 1.00 0.00 N ATOM 465 CA THR A 33 -2.420 -4.777 4.492 1.00 0.00 C ATOM 466 C THR A 33 -3.762 -4.132 4.144 1.00 0.00 C ATOM 467 O THR A 33 -4.761 -4.361 4.826 1.00 0.00 O ATOM 468 CB THR A 33 -2.108 -4.558 5.973 1.00 0.00 C ATOM 469 OG1 THR A 33 -3.247 -4.826 6.771 1.00 0.00 O ATOM 470 CG2 THR A 33 -1.647 -3.151 6.285 1.00 0.00 C ATOM 0 H THR A 33 -0.989 -3.333 3.973 1.00 0.00 H new ATOM 0 HA THR A 33 -2.495 -5.846 4.290 1.00 0.00 H new ATOM 0 HB THR A 33 -1.296 -5.248 6.203 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.023 -4.981 6.192 1.00 0.00 H new ATOM 0 HG21 THR A 33 -1.443 -3.063 7.352 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.739 -2.932 5.722 1.00 0.00 H new ATOM 0 HG23 THR A 33 -2.427 -2.442 6.006 1.00 0.00 H new ATOM 478 N GLY A 34 -3.782 -3.326 3.082 1.00 0.00 N ATOM 479 CA GLY A 34 -5.011 -2.667 2.671 1.00 0.00 C ATOM 480 C GLY A 34 -5.743 -2.013 3.829 1.00 0.00 C ATOM 481 O GLY A 34 -6.973 -2.008 3.870 1.00 0.00 O ATOM 0 H GLY A 34 -2.970 -3.119 2.501 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -4.779 -1.911 1.920 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -5.668 -3.396 2.197 1.00 0.00 H new ATOM 485 N ARG A 35 -4.986 -1.464 4.774 1.00 0.00 N ATOM 486 CA ARG A 35 -5.572 -0.809 5.938 1.00 0.00 C ATOM 487 C ARG A 35 -5.403 0.704 5.860 1.00 0.00 C ATOM 488 O ARG A 35 -6.292 1.459 6.252 1.00 0.00 O ATOM 489 CB ARG A 35 -4.931 -1.339 7.222 1.00 0.00 C ATOM 490 CG ARG A 35 -5.582 -2.608 7.748 1.00 0.00 C ATOM 491 CD ARG A 35 -6.787 -2.296 8.621 1.00 0.00 C ATOM 492 NE ARG A 35 -6.403 -1.649 9.873 1.00 0.00 N ATOM 493 CZ ARG A 35 -7.200 -1.557 10.935 1.00 0.00 C ATOM 494 NH1 ARG A 35 -8.425 -2.068 10.900 1.00 0.00 N ATOM 495 NH2 ARG A 35 -6.772 -0.952 12.035 1.00 0.00 N ATOM 0 H ARG A 35 -3.966 -1.460 4.756 1.00 0.00 H new ATOM 0 HA ARG A 35 -6.638 -1.034 5.949 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.874 -1.532 7.038 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -4.985 -0.568 7.990 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -5.890 -3.234 6.911 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.854 -3.180 8.322 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -7.473 -1.649 8.074 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -7.325 -3.219 8.840 1.00 0.00 H new ATOM 0 HE ARG A 35 -5.469 -1.244 9.937 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -8.759 -2.534 10.056 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -9.032 -1.995 11.717 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -5.832 -0.557 12.067 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -7.383 -0.882 12.849 1.00 0.00 H new ATOM 509 N SER A 36 -4.256 1.140 5.353 1.00 0.00 N ATOM 510 CA SER A 36 -3.969 2.565 5.225 1.00 0.00 C ATOM 511 C SER A 36 -2.989 2.824 4.086 1.00 0.00 C ATOM 512 O SER A 36 -2.295 1.914 3.632 1.00 0.00 O ATOM 513 CB SER A 36 -3.401 3.111 6.536 1.00 0.00 C ATOM 514 OG SER A 36 -2.273 2.362 6.954 1.00 0.00 O ATOM 0 H SER A 36 -3.509 0.528 5.024 1.00 0.00 H new ATOM 0 HA SER A 36 -4.903 3.079 4.999 1.00 0.00 H new ATOM 0 HB2 SER A 36 -3.120 4.156 6.407 1.00 0.00 H new ATOM 0 HB3 SER A 36 -4.169 3.081 7.309 1.00 0.00 H new ATOM 0 HG SER A 36 -1.927 2.732 7.793 1.00 0.00 H new ATOM 520 N CYS A 37 -2.936 4.071 3.630 1.00 0.00 N ATOM 521 CA CYS A 37 -2.038 4.450 2.546 1.00 0.00 C ATOM 522 C CYS A 37 -0.587 4.437 3.015 1.00 0.00 C ATOM 523 O CYS A 37 0.330 4.208 2.225 1.00 0.00 O ATOM 524 CB CYS A 37 -2.400 5.838 2.013 1.00 0.00 C ATOM 525 SG CYS A 37 -4.172 6.058 1.648 1.00 0.00 S ATOM 0 H CYS A 37 -3.504 4.836 3.994 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.151 3.721 1.744 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.095 6.587 2.744 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.827 6.027 1.105 1.00 0.00 H new ATOM 530 N GLU A 38 -0.385 4.683 4.305 1.00 0.00 N ATOM 531 CA GLU A 38 0.954 4.699 4.880 1.00 0.00 C ATOM 532 C GLU A 38 1.609 3.326 4.769 1.00 0.00 C ATOM 533 O GLU A 38 1.560 2.527 5.703 1.00 0.00 O ATOM 534 CB GLU A 38 0.898 5.133 6.346 1.00 0.00 C ATOM 535 CG GLU A 38 0.545 6.600 6.533 1.00 0.00 C ATOM 536 CD GLU A 38 -0.907 6.805 6.915 1.00 0.00 C ATOM 537 OE1 GLU A 38 -1.380 6.118 7.845 1.00 0.00 O ATOM 538 OE2 GLU A 38 -1.572 7.654 6.285 1.00 0.00 O ATOM 0 H GLU A 38 -1.132 4.874 4.972 1.00 0.00 H new ATOM 0 HA GLU A 38 1.555 5.415 4.320 1.00 0.00 H new ATOM 0 HB2 GLU A 38 0.163 4.521 6.870 1.00 0.00 H new ATOM 0 HB3 GLU A 38 1.864 4.938 6.811 1.00 0.00 H new ATOM 0 HG2 GLU A 38 1.184 7.028 7.305 1.00 0.00 H new ATOM 0 HG3 GLU A 38 0.754 7.141 5.610 1.00 0.00 H new ATOM 545 N CYS A 39 2.221 3.060 3.619 1.00 0.00 N ATOM 546 CA CYS A 39 2.886 1.783 3.380 1.00 0.00 C ATOM 547 C CYS A 39 3.919 1.491 4.471 1.00 0.00 C ATOM 548 O CYS A 39 4.971 2.128 4.523 1.00 0.00 O ATOM 549 CB CYS A 39 3.567 1.792 2.010 1.00 0.00 C ATOM 550 SG CYS A 39 4.418 0.237 1.590 1.00 0.00 S ATOM 0 H CYS A 39 2.270 3.713 2.837 1.00 0.00 H new ATOM 0 HA CYS A 39 2.130 0.998 3.401 1.00 0.00 H new ATOM 0 HB2 CYS A 39 2.818 2.001 1.246 1.00 0.00 H new ATOM 0 HB3 CYS A 39 4.289 2.608 1.981 1.00 0.00 H new ATOM 555 N PRO A 40 3.633 0.521 5.360 1.00 0.00 N ATOM 556 CA PRO A 40 4.547 0.156 6.447 1.00 0.00 C ATOM 557 C PRO A 40 5.787 -0.573 5.941 1.00 0.00 C ATOM 558 O PRO A 40 5.920 -0.837 4.746 1.00 0.00 O ATOM 559 CB PRO A 40 3.704 -0.769 7.324 1.00 0.00 C ATOM 560 CG PRO A 40 2.702 -1.360 6.395 1.00 0.00 C ATOM 561 CD PRO A 40 2.402 -0.293 5.377 1.00 0.00 C ATOM 0 HA PRO A 40 4.927 1.033 6.972 1.00 0.00 H new ATOM 0 HB2 PRO A 40 4.317 -1.541 7.789 1.00 0.00 H new ATOM 0 HB3 PRO A 40 3.220 -0.218 8.130 1.00 0.00 H new ATOM 0 HG2 PRO A 40 3.095 -2.257 5.916 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.799 -1.654 6.930 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.190 -0.721 4.397 1.00 0.00 H new ATOM 0 HD3 PRO A 40 1.532 0.300 5.661 1.00 0.00 H new ATOM 569 N SER A 41 6.692 -0.897 6.858 1.00 0.00 N ATOM 570 CA SER A 41 7.922 -1.597 6.506 1.00 0.00 C ATOM 571 C SER A 41 7.891 -3.037 7.010 1.00 0.00 C ATOM 572 O SER A 41 8.789 -3.475 7.729 1.00 0.00 O ATOM 573 CB SER A 41 9.133 -0.864 7.086 1.00 0.00 C ATOM 574 OG SER A 41 9.508 0.231 6.268 1.00 0.00 O ATOM 0 H SER A 41 6.597 -0.686 7.851 1.00 0.00 H new ATOM 0 HA SER A 41 8.004 -1.615 5.419 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.900 -0.509 8.090 1.00 0.00 H new ATOM 0 HB3 SER A 41 9.970 -1.556 7.179 1.00 0.00 H new ATOM 0 HG SER A 41 10.283 0.683 6.662 1.00 0.00 H new ATOM 580 N TYR A 42 6.850 -3.769 6.626 1.00 0.00 N ATOM 581 CA TYR A 42 6.701 -5.160 7.038 1.00 0.00 C ATOM 582 C TYR A 42 7.010 -6.108 5.881 1.00 0.00 C ATOM 583 O TYR A 42 6.112 -6.509 5.141 1.00 0.00 O ATOM 584 CB TYR A 42 5.283 -5.412 7.554 1.00 0.00 C ATOM 585 CG TYR A 42 5.032 -4.853 8.936 1.00 0.00 C ATOM 586 CD1 TYR A 42 4.550 -5.662 9.957 1.00 0.00 C ATOM 587 CD2 TYR A 42 5.278 -3.515 9.220 1.00 0.00 C ATOM 588 CE1 TYR A 42 4.319 -5.155 11.221 1.00 0.00 C ATOM 589 CE2 TYR A 42 5.050 -3.000 10.482 1.00 0.00 C ATOM 590 CZ TYR A 42 4.570 -3.824 11.479 1.00 0.00 C ATOM 591 OH TYR A 42 4.342 -3.315 12.736 1.00 0.00 O ATOM 0 H TYR A 42 6.098 -3.422 6.031 1.00 0.00 H new ATOM 0 HA TYR A 42 7.412 -5.352 7.841 1.00 0.00 H new ATOM 0 HB2 TYR A 42 4.569 -4.972 6.858 1.00 0.00 H new ATOM 0 HB3 TYR A 42 5.096 -6.486 7.566 1.00 0.00 H new ATOM 0 HD1 TYR A 42 4.352 -6.705 9.759 1.00 0.00 H new ATOM 0 HD2 TYR A 42 5.653 -2.867 8.442 1.00 0.00 H new ATOM 0 HE1 TYR A 42 3.944 -5.798 12.003 1.00 0.00 H new ATOM 0 HE2 TYR A 42 5.247 -1.958 10.687 1.00 0.00 H new ATOM 0 HH TYR A 42 4.571 -2.362 12.750 1.00 0.00 H new ATOM 601 N PRO A 43 8.290 -6.479 5.710 1.00 0.00 N ATOM 602 CA PRO A 43 8.713 -7.384 4.636 1.00 0.00 C ATOM 603 C PRO A 43 8.223 -8.811 4.856 1.00 0.00 C ATOM 604 O PRO A 43 8.465 -9.407 5.905 1.00 0.00 O ATOM 605 CB PRO A 43 10.241 -7.328 4.703 1.00 0.00 C ATOM 606 CG PRO A 43 10.544 -6.950 6.111 1.00 0.00 C ATOM 607 CD PRO A 43 9.424 -6.047 6.549 1.00 0.00 C ATOM 0 HA PRO A 43 8.305 -7.088 3.670 1.00 0.00 H new ATOM 0 HB2 PRO A 43 10.684 -8.290 4.447 1.00 0.00 H new ATOM 0 HB3 PRO A 43 10.642 -6.596 4.002 1.00 0.00 H new ATOM 0 HG2 PRO A 43 10.605 -7.833 6.747 1.00 0.00 H new ATOM 0 HG3 PRO A 43 11.505 -6.441 6.180 1.00 0.00 H new ATOM 0 HD2 PRO A 43 9.206 -6.163 7.611 1.00 0.00 H new ATOM 0 HD3 PRO A 43 9.667 -4.997 6.387 1.00 0.00 H new ATOM 615 N GLY A 44 7.531 -9.354 3.859 1.00 0.00 N ATOM 616 CA GLY A 44 7.018 -10.707 3.964 1.00 0.00 C ATOM 617 C GLY A 44 7.164 -11.484 2.670 1.00 0.00 C ATOM 618 O GLY A 44 7.898 -11.016 1.776 1.00 0.00 O ATOM 619 OXT GLY A 44 6.544 -12.562 2.552 1.00 0.00 O ATOM 0 H GLY A 44 7.317 -8.881 2.981 1.00 0.00 H new ATOM 0 HA2 GLY A 44 7.545 -11.232 4.761 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.966 -10.673 4.247 1.00 0.00 H new TER 623 GLY A 44