USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 320 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 16 SER OG : rot 70:sc= 0.515 USER MOD Set 1.2: A 33 SER OG : rot 180:sc= 0.00269 USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 CYS SG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot 25:sc= 0.288 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0.32) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 29 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= 0.41 K(o=0.41,f=-4.1!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 42 THR OG1 : rot 54:sc= 0.0199 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -12.329 11.737 -4.455 1.00 0.00 N ATOM 2 CA LYS A 1 -12.853 10.360 -4.676 1.00 0.00 C ATOM 3 C LYS A 1 -12.117 9.357 -3.776 1.00 0.00 C ATOM 4 O LYS A 1 -10.889 9.273 -3.834 1.00 0.00 O ATOM 5 CB LYS A 1 -12.741 9.966 -6.169 1.00 0.00 C ATOM 6 CG LYS A 1 -13.540 8.697 -6.521 1.00 0.00 C ATOM 7 CD LYS A 1 -13.260 8.185 -7.944 1.00 0.00 C ATOM 8 CE LYS A 1 -13.641 9.200 -9.034 1.00 0.00 C ATOM 9 NZ LYS A 1 -13.403 8.651 -10.395 1.00 0.00 N ATOM 0 H1 LYS A 1 -12.836 12.404 -5.071 1.00 0.00 H new ATOM 0 H2 LYS A 1 -12.471 12.007 -3.461 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.314 11.762 -4.679 1.00 0.00 H new ATOM 0 HA LYS A 1 -13.909 10.341 -4.407 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -13.095 10.793 -6.784 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -11.692 9.809 -6.419 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -13.298 7.912 -5.804 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -14.605 8.905 -6.419 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -12.201 7.943 -8.035 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -13.814 7.260 -8.107 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -14.691 9.472 -8.929 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -13.060 10.113 -8.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -13.670 9.360 -11.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -12.396 8.414 -10.503 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -13.976 7.794 -10.529 1.00 0.00 H new ATOM 25 N LYS A 2 -12.845 8.606 -2.935 1.00 0.00 N ATOM 26 CA LYS A 2 -12.321 7.507 -2.094 1.00 0.00 C ATOM 27 C LYS A 2 -13.325 6.353 -1.952 1.00 0.00 C ATOM 28 O LYS A 2 -14.535 6.558 -2.071 1.00 0.00 O ATOM 29 CB LYS A 2 -11.828 8.031 -0.723 1.00 0.00 C ATOM 30 CG LYS A 2 -12.856 8.705 0.209 1.00 0.00 C ATOM 31 CD LYS A 2 -13.192 10.162 -0.160 1.00 0.00 C ATOM 32 CE LYS A 2 -13.910 10.862 1.002 1.00 0.00 C ATOM 33 NZ LYS A 2 -14.235 12.278 0.677 1.00 0.00 N ATOM 0 H LYS A 2 -13.848 8.748 -2.814 1.00 0.00 H new ATOM 0 HA LYS A 2 -11.454 7.092 -2.609 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -11.389 7.192 -0.184 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -11.026 8.746 -0.908 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -13.775 8.120 0.199 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -12.473 8.681 1.229 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -12.277 10.701 -0.406 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -13.823 10.182 -1.049 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -14.827 10.324 1.240 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -13.281 10.828 1.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -14.719 12.717 1.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -13.357 12.798 0.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -14.856 12.309 -0.157 1.00 0.00 H new ATOM 47 N VAL A 3 -12.819 5.143 -1.710 1.00 0.00 N ATOM 48 CA VAL A 3 -13.604 3.897 -1.597 1.00 0.00 C ATOM 49 C VAL A 3 -14.138 3.729 -0.168 1.00 0.00 C ATOM 50 O VAL A 3 -13.386 3.817 0.803 1.00 0.00 O ATOM 51 CB VAL A 3 -12.760 2.668 -1.995 1.00 0.00 C ATOM 52 CG1 VAL A 3 -13.602 1.388 -2.043 1.00 0.00 C ATOM 53 CG2 VAL A 3 -12.114 2.832 -3.379 1.00 0.00 C ATOM 0 H VAL A 3 -11.819 4.990 -1.582 1.00 0.00 H new ATOM 0 HA VAL A 3 -14.446 3.969 -2.285 1.00 0.00 H new ATOM 0 HB VAL A 3 -11.990 2.590 -1.227 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -12.970 0.547 -2.327 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -14.035 1.201 -1.061 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -14.401 1.505 -2.776 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -11.530 1.942 -3.616 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -12.892 2.966 -4.130 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -11.460 3.704 -3.374 1.00 0.00 H new ATOM 63 N CYS A 4 -15.443 3.479 -0.039 1.00 0.00 N ATOM 64 CA CYS A 4 -16.131 3.316 1.252 1.00 0.00 C ATOM 65 C CYS A 4 -15.824 1.974 1.951 1.00 0.00 C ATOM 66 O CYS A 4 -15.780 1.912 3.183 1.00 0.00 O ATOM 67 CB CYS A 4 -17.643 3.464 1.032 1.00 0.00 C ATOM 68 SG CYS A 4 -18.157 5.064 0.347 1.00 0.00 S ATOM 0 H CYS A 4 -16.066 3.382 -0.841 1.00 0.00 H new ATOM 0 HA CYS A 4 -15.757 4.093 1.918 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -17.978 2.673 0.361 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -18.152 3.312 1.984 1.00 0.00 H new ATOM 0 HG CYS A 4 -19.449 5.079 0.201 1.00 0.00 H new ATOM 73 N ALA A 5 -15.600 0.908 1.175 1.00 0.00 N ATOM 74 CA ALA A 5 -15.257 -0.439 1.635 1.00 0.00 C ATOM 75 C ALA A 5 -14.198 -1.079 0.713 1.00 0.00 C ATOM 76 O ALA A 5 -14.525 -1.649 -0.333 1.00 0.00 O ATOM 77 CB ALA A 5 -16.543 -1.275 1.728 1.00 0.00 C ATOM 0 H ALA A 5 -15.656 0.966 0.158 1.00 0.00 H new ATOM 0 HA ALA A 5 -14.808 -0.394 2.627 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -16.299 -2.281 2.070 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -17.230 -0.808 2.434 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -17.013 -1.330 0.746 1.00 0.00 H new ATOM 83 N CYS A 6 -12.919 -0.948 1.075 1.00 0.00 N ATOM 84 CA CYS A 6 -11.785 -1.534 0.370 1.00 0.00 C ATOM 85 C CYS A 6 -11.854 -3.082 0.300 1.00 0.00 C ATOM 86 O CYS A 6 -12.481 -3.716 1.158 1.00 0.00 O ATOM 87 CB CYS A 6 -10.512 -1.048 1.082 1.00 0.00 C ATOM 88 SG CYS A 6 -9.955 0.613 0.607 1.00 0.00 S ATOM 0 H CYS A 6 -12.639 -0.412 1.896 1.00 0.00 H new ATOM 0 HA CYS A 6 -11.792 -1.211 -0.671 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -10.687 -1.062 2.158 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -9.708 -1.756 0.881 1.00 0.00 H new ATOM 93 N PRO A 7 -11.191 -3.705 -0.697 1.00 0.00 N ATOM 94 CA PRO A 7 -11.127 -5.156 -0.848 1.00 0.00 C ATOM 95 C PRO A 7 -10.189 -5.790 0.196 1.00 0.00 C ATOM 96 O PRO A 7 -9.464 -5.093 0.915 1.00 0.00 O ATOM 97 CB PRO A 7 -10.637 -5.375 -2.285 1.00 0.00 C ATOM 98 CG PRO A 7 -9.735 -4.171 -2.544 1.00 0.00 C ATOM 99 CD PRO A 7 -10.369 -3.059 -1.708 1.00 0.00 C ATOM 0 HA PRO A 7 -12.091 -5.635 -0.679 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -10.091 -6.313 -2.384 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -11.467 -5.413 -2.990 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -8.708 -4.367 -2.237 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -9.708 -3.911 -3.602 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -9.601 -2.440 -1.243 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -10.973 -2.402 -2.334 1.00 0.00 H new ATOM 107 N LYS A 8 -10.190 -7.127 0.256 1.00 0.00 N ATOM 108 CA LYS A 8 -9.479 -7.947 1.252 1.00 0.00 C ATOM 109 C LYS A 8 -8.493 -8.960 0.640 1.00 0.00 C ATOM 110 O LYS A 8 -8.124 -9.940 1.291 1.00 0.00 O ATOM 111 CB LYS A 8 -10.532 -8.607 2.167 1.00 0.00 C ATOM 112 CG LYS A 8 -10.045 -8.622 3.622 1.00 0.00 C ATOM 113 CD LYS A 8 -10.899 -9.509 4.544 1.00 0.00 C ATOM 114 CE LYS A 8 -10.305 -10.910 4.765 1.00 0.00 C ATOM 115 NZ LYS A 8 -10.260 -11.731 3.525 1.00 0.00 N ATOM 0 H LYS A 8 -10.708 -7.694 -0.416 1.00 0.00 H new ATOM 0 HA LYS A 8 -8.834 -7.297 1.843 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -11.474 -8.063 2.098 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -10.727 -9.626 1.832 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -9.013 -8.972 3.648 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -10.046 -7.603 4.008 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -11.013 -9.014 5.509 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -11.897 -9.609 4.117 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -9.295 -10.811 5.164 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -10.895 -11.433 5.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -9.850 -12.662 3.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -11.224 -11.854 3.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -9.674 -11.251 2.812 1.00 0.00 H new ATOM 129 N ILE A 9 -8.109 -8.760 -0.625 1.00 0.00 N ATOM 130 CA ILE A 9 -7.172 -9.610 -1.379 1.00 0.00 C ATOM 131 C ILE A 9 -5.784 -9.565 -0.722 1.00 0.00 C ATOM 132 O ILE A 9 -5.299 -8.510 -0.313 1.00 0.00 O ATOM 133 CB ILE A 9 -7.044 -9.169 -2.860 1.00 0.00 C ATOM 134 CG1 ILE A 9 -8.401 -8.864 -3.543 1.00 0.00 C ATOM 135 CG2 ILE A 9 -6.294 -10.232 -3.685 1.00 0.00 C ATOM 136 CD1 ILE A 9 -8.269 -8.129 -4.885 1.00 0.00 C ATOM 0 H ILE A 9 -8.453 -7.973 -1.175 1.00 0.00 H new ATOM 0 HA ILE A 9 -7.570 -10.624 -1.361 1.00 0.00 H new ATOM 0 HB ILE A 9 -6.479 -8.237 -2.835 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -8.935 -9.801 -3.704 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -9.009 -8.262 -2.868 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -6.216 -9.901 -4.721 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -5.295 -10.374 -3.273 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -6.840 -11.175 -3.646 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -9.260 -7.951 -5.301 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -7.764 -7.176 -4.730 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -7.688 -8.738 -5.578 1.00 0.00 H new ATOM 148 N LEU A 10 -5.103 -10.706 -0.694 1.00 0.00 N ATOM 149 CA LEU A 10 -3.710 -10.837 -0.255 1.00 0.00 C ATOM 150 C LEU A 10 -2.746 -10.399 -1.374 1.00 0.00 C ATOM 151 O LEU A 10 -2.044 -11.219 -1.973 1.00 0.00 O ATOM 152 CB LEU A 10 -3.454 -12.277 0.237 1.00 0.00 C ATOM 153 CG LEU A 10 -4.167 -12.624 1.558 1.00 0.00 C ATOM 154 CD1 LEU A 10 -4.096 -14.132 1.801 1.00 0.00 C ATOM 155 CD2 LEU A 10 -3.521 -11.922 2.757 1.00 0.00 C ATOM 0 H LEU A 10 -5.513 -11.594 -0.984 1.00 0.00 H new ATOM 0 HA LEU A 10 -3.521 -10.171 0.587 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.778 -12.976 -0.534 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.381 -12.420 0.366 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.200 -12.288 1.465 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.601 -14.374 2.736 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.583 -14.656 0.979 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.053 -14.442 1.861 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.054 -12.194 3.668 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.479 -12.230 2.841 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.570 -10.842 2.616 1.00 0.00 H new ATOM 167 N LYS A 11 -2.709 -9.089 -1.652 1.00 0.00 N ATOM 168 CA LYS A 11 -1.755 -8.449 -2.573 1.00 0.00 C ATOM 169 C LYS A 11 -1.193 -7.169 -1.936 1.00 0.00 C ATOM 170 O LYS A 11 -1.569 -6.068 -2.346 1.00 0.00 O ATOM 171 CB LYS A 11 -2.420 -8.250 -3.954 1.00 0.00 C ATOM 172 CG LYS A 11 -1.523 -7.632 -5.047 1.00 0.00 C ATOM 173 CD LYS A 11 -0.149 -8.309 -5.187 1.00 0.00 C ATOM 174 CE LYS A 11 0.609 -7.749 -6.397 1.00 0.00 C ATOM 175 NZ LYS A 11 1.929 -8.417 -6.570 1.00 0.00 N ATOM 0 H LYS A 11 -3.359 -8.425 -1.232 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.891 -9.089 -2.751 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.777 -9.217 -4.307 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.296 -7.614 -3.826 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.043 -7.688 -6.003 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.375 -6.575 -4.826 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.435 -8.150 -4.280 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.278 -9.386 -5.298 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.010 -7.885 -7.298 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.756 -6.676 -6.271 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.416 -8.015 -7.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.509 -8.266 -5.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.786 -9.437 -6.715 1.00 0.00 H new ATOM 189 N PRO A 12 -0.319 -7.294 -0.917 1.00 0.00 N ATOM 190 CA PRO A 12 0.273 -6.137 -0.258 1.00 0.00 C ATOM 191 C PRO A 12 1.234 -5.387 -1.184 1.00 0.00 C ATOM 192 O PRO A 12 1.659 -5.897 -2.223 1.00 0.00 O ATOM 193 CB PRO A 12 0.950 -6.685 1.001 1.00 0.00 C ATOM 194 CG PRO A 12 1.278 -8.128 0.657 1.00 0.00 C ATOM 195 CD PRO A 12 0.162 -8.530 -0.310 1.00 0.00 C ATOM 0 HA PRO A 12 -0.476 -5.390 0.007 1.00 0.00 H new ATOM 0 HB2 PRO A 12 1.850 -6.121 1.246 1.00 0.00 H new ATOM 0 HB3 PRO A 12 0.290 -6.623 1.866 1.00 0.00 H new ATOM 0 HG2 PRO A 12 2.261 -8.216 0.194 1.00 0.00 H new ATOM 0 HG3 PRO A 12 1.286 -8.760 1.545 1.00 0.00 H new ATOM 0 HD2 PRO A 12 0.535 -9.217 -1.070 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -0.643 -9.043 0.217 1.00 0.00 H new ATOM 203 N VAL A 13 1.564 -4.157 -0.803 1.00 0.00 N ATOM 204 CA VAL A 13 2.420 -3.223 -1.551 1.00 0.00 C ATOM 205 C VAL A 13 3.267 -2.389 -0.595 1.00 0.00 C ATOM 206 O VAL A 13 2.780 -1.926 0.441 1.00 0.00 O ATOM 207 CB VAL A 13 1.602 -2.291 -2.469 1.00 0.00 C ATOM 208 CG1 VAL A 13 0.800 -3.067 -3.516 1.00 0.00 C ATOM 209 CG2 VAL A 13 0.639 -1.379 -1.701 1.00 0.00 C ATOM 0 H VAL A 13 1.230 -3.759 0.075 1.00 0.00 H new ATOM 0 HA VAL A 13 3.071 -3.827 -2.183 1.00 0.00 H new ATOM 0 HB VAL A 13 2.350 -1.671 -2.964 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.241 -2.368 -4.138 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.481 -3.644 -4.141 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.106 -3.742 -3.016 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.095 -0.749 -2.405 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.068 -1.988 -1.138 1.00 0.00 H new ATOM 0 HG23 VAL A 13 1.204 -0.750 -1.014 1.00 0.00 H new ATOM 219 N CYS A 14 4.521 -2.150 -0.967 1.00 0.00 N ATOM 220 CA CYS A 14 5.412 -1.254 -0.238 1.00 0.00 C ATOM 221 C CYS A 14 5.075 0.199 -0.605 1.00 0.00 C ATOM 222 O CYS A 14 5.210 0.591 -1.765 1.00 0.00 O ATOM 223 CB CYS A 14 6.887 -1.576 -0.522 1.00 0.00 C ATOM 224 SG CYS A 14 7.963 -0.925 0.781 1.00 0.00 S ATOM 0 H CYS A 14 4.950 -2.576 -1.789 1.00 0.00 H new ATOM 0 HA CYS A 14 5.261 -1.396 0.832 1.00 0.00 H new ATOM 0 HB2 CYS A 14 7.018 -2.655 -0.600 1.00 0.00 H new ATOM 0 HB3 CYS A 14 7.176 -1.150 -1.483 1.00 0.00 H new ATOM 229 N GLY A 15 4.593 0.996 0.349 1.00 0.00 N ATOM 230 CA GLY A 15 4.269 2.410 0.138 1.00 0.00 C ATOM 231 C GLY A 15 5.495 3.324 0.199 1.00 0.00 C ATOM 232 O GLY A 15 6.537 2.962 0.752 1.00 0.00 O ATOM 0 H GLY A 15 4.414 0.676 1.301 1.00 0.00 H new ATOM 0 HA2 GLY A 15 3.786 2.525 -0.832 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.549 2.728 0.892 1.00 0.00 H new ATOM 236 N SER A 16 5.357 4.549 -0.317 1.00 0.00 N ATOM 237 CA SER A 16 6.456 5.536 -0.351 1.00 0.00 C ATOM 238 C SER A 16 6.866 6.055 1.041 1.00 0.00 C ATOM 239 O SER A 16 7.920 6.675 1.187 1.00 0.00 O ATOM 240 CB SER A 16 6.098 6.714 -1.268 1.00 0.00 C ATOM 241 OG SER A 16 5.772 6.265 -2.576 1.00 0.00 O ATOM 0 H SER A 16 4.486 4.890 -0.723 1.00 0.00 H new ATOM 0 HA SER A 16 7.320 5.006 -0.751 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.255 7.262 -0.848 1.00 0.00 H new ATOM 0 HB3 SER A 16 6.937 7.408 -1.317 1.00 0.00 H new ATOM 0 HG SER A 16 4.913 5.794 -2.555 1.00 0.00 H new ATOM 247 N ASP A 17 6.068 5.776 2.079 1.00 0.00 N ATOM 248 CA ASP A 17 6.338 6.103 3.488 1.00 0.00 C ATOM 249 C ASP A 17 7.359 5.161 4.174 1.00 0.00 C ATOM 250 O ASP A 17 7.828 5.460 5.274 1.00 0.00 O ATOM 251 CB ASP A 17 4.999 6.097 4.242 1.00 0.00 C ATOM 252 CG ASP A 17 5.096 6.751 5.633 1.00 0.00 C ATOM 253 OD1 ASP A 17 5.425 7.960 5.713 1.00 0.00 O ATOM 254 OD2 ASP A 17 4.801 6.075 6.648 1.00 0.00 O ATOM 0 H ASP A 17 5.177 5.295 1.956 1.00 0.00 H new ATOM 0 HA ASP A 17 6.805 7.087 3.516 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.251 6.623 3.649 1.00 0.00 H new ATOM 0 HB3 ASP A 17 4.653 5.069 4.352 1.00 0.00 H new ATOM 259 N GLY A 18 7.735 4.040 3.537 1.00 0.00 N ATOM 260 CA GLY A 18 8.766 3.108 4.028 1.00 0.00 C ATOM 261 C GLY A 18 8.247 1.841 4.730 1.00 0.00 C ATOM 262 O GLY A 18 9.027 1.154 5.395 1.00 0.00 O ATOM 0 H GLY A 18 7.324 3.750 2.650 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.385 2.804 3.184 1.00 0.00 H new ATOM 0 HA3 GLY A 18 9.413 3.645 4.722 1.00 0.00 H new ATOM 266 N ARG A 19 6.951 1.523 4.603 1.00 0.00 N ATOM 267 CA ARG A 19 6.283 0.327 5.163 1.00 0.00 C ATOM 268 C ARG A 19 5.325 -0.298 4.137 1.00 0.00 C ATOM 269 O ARG A 19 5.018 0.316 3.115 1.00 0.00 O ATOM 270 CB ARG A 19 5.580 0.739 6.476 1.00 0.00 C ATOM 271 CG ARG A 19 5.222 -0.431 7.413 1.00 0.00 C ATOM 272 CD ARG A 19 4.828 0.045 8.819 1.00 0.00 C ATOM 273 NE ARG A 19 5.988 0.562 9.575 1.00 0.00 N ATOM 274 CZ ARG A 19 5.973 1.202 10.732 1.00 0.00 C ATOM 275 NH1 ARG A 19 4.866 1.457 11.370 1.00 0.00 N ATOM 276 NH2 ARG A 19 7.086 1.601 11.277 1.00 0.00 N ATOM 0 H ARG A 19 6.305 2.117 4.084 1.00 0.00 H new ATOM 0 HA ARG A 19 7.012 -0.450 5.392 1.00 0.00 H new ATOM 0 HB2 ARG A 19 6.225 1.433 7.015 1.00 0.00 H new ATOM 0 HB3 ARG A 19 4.667 1.280 6.228 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.399 -1.000 6.981 1.00 0.00 H new ATOM 0 HG3 ARG A 19 6.073 -1.108 7.487 1.00 0.00 H new ATOM 0 HD2 ARG A 19 4.071 0.825 8.739 1.00 0.00 H new ATOM 0 HD3 ARG A 19 4.377 -0.781 9.368 1.00 0.00 H new ATOM 0 HE ARG A 19 6.905 0.407 9.156 1.00 0.00 H new ATOM 0 HH11 ARG A 19 3.972 1.160 10.979 1.00 0.00 H new ATOM 0 HH12 ARG A 19 4.893 1.953 12.261 1.00 0.00 H new ATOM 0 HH21 ARG A 19 7.975 1.420 10.811 1.00 0.00 H new ATOM 0 HH22 ARG A 19 7.069 2.094 12.170 1.00 0.00 H new ATOM 290 N THR A 20 4.837 -1.508 4.408 1.00 0.00 N ATOM 291 CA THR A 20 3.833 -2.210 3.586 1.00 0.00 C ATOM 292 C THR A 20 2.454 -2.203 4.249 1.00 0.00 C ATOM 293 O THR A 20 2.342 -2.210 5.478 1.00 0.00 O ATOM 294 CB THR A 20 4.309 -3.638 3.245 1.00 0.00 C ATOM 295 OG1 THR A 20 3.524 -4.213 2.226 1.00 0.00 O ATOM 296 CG2 THR A 20 4.294 -4.622 4.416 1.00 0.00 C ATOM 0 H THR A 20 5.131 -2.046 5.223 1.00 0.00 H new ATOM 0 HA THR A 20 3.726 -1.667 2.647 1.00 0.00 H new ATOM 0 HB THR A 20 5.343 -3.489 2.934 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.122 -3.503 1.683 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.645 -5.597 4.077 1.00 0.00 H new ATOM 0 HG22 THR A 20 4.948 -4.256 5.207 1.00 0.00 H new ATOM 0 HG23 THR A 20 3.278 -4.716 4.800 1.00 0.00 H new ATOM 304 N TYR A 21 1.398 -2.226 3.434 1.00 0.00 N ATOM 305 CA TYR A 21 0.004 -2.352 3.835 1.00 0.00 C ATOM 306 C TYR A 21 -0.652 -3.554 3.127 1.00 0.00 C ATOM 307 O TYR A 21 -0.061 -4.121 2.207 1.00 0.00 O ATOM 308 CB TYR A 21 -0.730 -1.059 3.485 1.00 0.00 C ATOM 309 CG TYR A 21 -0.049 0.267 3.782 1.00 0.00 C ATOM 310 CD1 TYR A 21 0.800 0.851 2.820 1.00 0.00 C ATOM 311 CD2 TYR A 21 -0.335 0.958 4.976 1.00 0.00 C ATOM 312 CE1 TYR A 21 1.350 2.125 3.049 1.00 0.00 C ATOM 313 CE2 TYR A 21 0.223 2.230 5.211 1.00 0.00 C ATOM 314 CZ TYR A 21 1.067 2.820 4.243 1.00 0.00 C ATOM 315 OH TYR A 21 1.601 4.055 4.444 1.00 0.00 O ATOM 0 H TYR A 21 1.503 -2.153 2.422 1.00 0.00 H new ATOM 0 HA TYR A 21 -0.053 -2.523 4.910 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -0.955 -1.084 2.419 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.684 -1.067 4.012 1.00 0.00 H new ATOM 0 HD1 TYR A 21 1.028 0.320 1.907 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -0.985 0.511 5.714 1.00 0.00 H new ATOM 0 HE1 TYR A 21 1.993 2.574 2.306 1.00 0.00 H new ATOM 0 HE2 TYR A 21 0.006 2.754 6.130 1.00 0.00 H new ATOM 0 HH TYR A 21 1.309 4.400 5.314 1.00 0.00 H new ATOM 325 N ALA A 22 -1.871 -3.945 3.519 1.00 0.00 N ATOM 326 CA ALA A 22 -2.478 -5.226 3.121 1.00 0.00 C ATOM 327 C ALA A 22 -2.832 -5.328 1.624 1.00 0.00 C ATOM 328 O ALA A 22 -2.715 -6.403 1.033 1.00 0.00 O ATOM 329 CB ALA A 22 -3.736 -5.436 3.973 1.00 0.00 C ATOM 0 H ALA A 22 -2.468 -3.381 4.124 1.00 0.00 H new ATOM 0 HA ALA A 22 -1.734 -6.004 3.290 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -4.208 -6.380 3.699 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -3.461 -5.460 5.028 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -4.434 -4.617 3.799 1.00 0.00 H new ATOM 335 N ASN A 23 -3.257 -4.217 1.012 1.00 0.00 N ATOM 336 CA ASN A 23 -3.545 -4.092 -0.417 1.00 0.00 C ATOM 337 C ASN A 23 -3.608 -2.628 -0.866 1.00 0.00 C ATOM 338 O ASN A 23 -3.716 -1.714 -0.047 1.00 0.00 O ATOM 339 CB ASN A 23 -4.852 -4.812 -0.798 1.00 0.00 C ATOM 340 CG ASN A 23 -5.940 -4.824 0.273 1.00 0.00 C ATOM 341 OD1 ASN A 23 -6.271 -5.842 0.860 1.00 0.00 O ATOM 342 ND2 ASN A 23 -6.547 -3.699 0.565 1.00 0.00 N ATOM 0 H ASN A 23 -3.415 -3.347 1.521 1.00 0.00 H new ATOM 0 HA ASN A 23 -2.717 -4.573 -0.938 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -5.256 -4.341 -1.694 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -4.614 -5.843 -1.059 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.282 -3.685 1.272 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -6.284 -2.838 0.085 1.00 0.00 H new ATOM 349 N SER A 24 -3.619 -2.400 -2.180 1.00 0.00 N ATOM 350 CA SER A 24 -3.417 -1.069 -2.752 1.00 0.00 C ATOM 351 C SER A 24 -4.443 -0.005 -2.331 1.00 0.00 C ATOM 352 O SER A 24 -4.090 1.161 -2.177 1.00 0.00 O ATOM 353 CB SER A 24 -3.329 -1.138 -4.281 1.00 0.00 C ATOM 354 OG SER A 24 -2.363 -2.097 -4.673 1.00 0.00 O ATOM 0 H SER A 24 -3.768 -3.131 -2.876 1.00 0.00 H new ATOM 0 HA SER A 24 -2.468 -0.736 -2.331 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.302 -1.400 -4.697 1.00 0.00 H new ATOM 0 HB3 SER A 24 -3.064 -0.160 -4.682 1.00 0.00 H new ATOM 0 HG SER A 24 -2.317 -2.134 -5.651 1.00 0.00 H new ATOM 360 N CYS A 25 -5.695 -0.404 -2.084 1.00 0.00 N ATOM 361 CA CYS A 25 -6.795 0.450 -1.602 1.00 0.00 C ATOM 362 C CYS A 25 -6.523 1.083 -0.229 1.00 0.00 C ATOM 363 O CYS A 25 -6.760 2.265 0.016 1.00 0.00 O ATOM 364 CB CYS A 25 -8.031 -0.436 -1.497 1.00 0.00 C ATOM 365 SG CYS A 25 -9.613 0.447 -1.397 1.00 0.00 S ATOM 0 H CYS A 25 -5.986 -1.372 -2.219 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.919 1.276 -2.303 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -8.058 -1.098 -2.362 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -7.930 -1.068 -0.615 1.00 0.00 H new ATOM 370 N ILE A 26 -6.001 0.266 0.676 1.00 0.00 N ATOM 371 CA ILE A 26 -5.594 0.689 2.028 1.00 0.00 C ATOM 372 C ILE A 26 -4.315 1.534 1.971 1.00 0.00 C ATOM 373 O ILE A 26 -4.208 2.557 2.651 1.00 0.00 O ATOM 374 CB ILE A 26 -5.491 -0.522 2.996 1.00 0.00 C ATOM 375 CG1 ILE A 26 -6.036 -0.179 4.395 1.00 0.00 C ATOM 376 CG2 ILE A 26 -4.077 -1.034 3.244 1.00 0.00 C ATOM 377 CD1 ILE A 26 -7.564 -0.055 4.455 1.00 0.00 C ATOM 0 H ILE A 26 -5.842 -0.726 0.498 1.00 0.00 H new ATOM 0 HA ILE A 26 -6.372 1.332 2.441 1.00 0.00 H new ATOM 0 HB ILE A 26 -6.073 -1.286 2.482 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -5.716 -0.949 5.097 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -5.592 0.760 4.727 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -4.111 -1.879 3.932 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -3.635 -1.352 2.300 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -3.472 -0.237 3.678 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -7.870 0.188 5.473 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.892 0.735 3.779 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -8.018 -1.000 4.156 1.00 0.00 H new ATOM 389 N ALA A 27 -3.378 1.142 1.104 1.00 0.00 N ATOM 390 CA ALA A 27 -2.125 1.858 0.859 1.00 0.00 C ATOM 391 C ALA A 27 -2.331 3.278 0.291 1.00 0.00 C ATOM 392 O ALA A 27 -1.512 4.155 0.569 1.00 0.00 O ATOM 393 CB ALA A 27 -1.241 1.016 -0.065 1.00 0.00 C ATOM 0 H ALA A 27 -3.473 0.298 0.540 1.00 0.00 H new ATOM 0 HA ALA A 27 -1.632 2.000 1.821 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -0.305 1.543 -0.253 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.029 0.057 0.408 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -1.758 0.848 -1.010 1.00 0.00 H new ATOM 399 N ARG A 28 -3.428 3.521 -0.448 1.00 0.00 N ATOM 400 CA ARG A 28 -3.846 4.852 -0.939 1.00 0.00 C ATOM 401 C ARG A 28 -4.727 5.637 0.036 1.00 0.00 C ATOM 402 O ARG A 28 -4.673 6.864 0.042 1.00 0.00 O ATOM 403 CB ARG A 28 -4.517 4.742 -2.321 1.00 0.00 C ATOM 404 CG ARG A 28 -5.870 4.010 -2.316 1.00 0.00 C ATOM 405 CD ARG A 28 -6.597 4.058 -3.664 1.00 0.00 C ATOM 406 NE ARG A 28 -5.949 3.208 -4.682 1.00 0.00 N ATOM 407 CZ ARG A 28 -6.355 3.035 -5.929 1.00 0.00 C ATOM 408 NH1 ARG A 28 -7.401 3.647 -6.407 1.00 0.00 N ATOM 409 NH2 ARG A 28 -5.713 2.233 -6.730 1.00 0.00 N ATOM 0 H ARG A 28 -4.068 2.778 -0.730 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.927 5.431 -1.029 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -4.662 5.745 -2.721 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -3.840 4.223 -3.000 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.710 2.969 -2.036 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -6.510 4.451 -1.551 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -7.629 3.736 -3.529 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.629 5.088 -4.021 1.00 0.00 H new ATOM 0 HE ARG A 28 -5.108 2.706 -4.397 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -7.935 4.283 -5.815 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -7.686 3.490 -7.374 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -4.889 1.732 -6.397 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -6.034 2.106 -7.690 1.00 0.00 H new ATOM 423 N CYS A 29 -5.524 4.954 0.863 1.00 0.00 N ATOM 424 CA CYS A 29 -6.506 5.557 1.778 1.00 0.00 C ATOM 425 C CYS A 29 -5.888 6.603 2.725 1.00 0.00 C ATOM 426 O CYS A 29 -6.464 7.665 2.968 1.00 0.00 O ATOM 427 CB CYS A 29 -7.179 4.434 2.579 1.00 0.00 C ATOM 428 SG CYS A 29 -8.582 4.953 3.600 1.00 0.00 S ATOM 0 H CYS A 29 -5.505 3.936 0.918 1.00 0.00 H new ATOM 0 HA CYS A 29 -7.240 6.096 1.178 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -7.520 3.667 1.884 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -6.432 3.971 3.224 1.00 0.00 H new ATOM 0 HG CYS A 29 -9.068 3.922 4.226 1.00 0.00 H new ATOM 433 N ASN A 30 -4.684 6.315 3.225 1.00 0.00 N ATOM 434 CA ASN A 30 -3.873 7.187 4.074 1.00 0.00 C ATOM 435 C ASN A 30 -3.274 8.431 3.362 1.00 0.00 C ATOM 436 O ASN A 30 -2.767 9.332 4.035 1.00 0.00 O ATOM 437 CB ASN A 30 -2.783 6.296 4.687 1.00 0.00 C ATOM 438 CG ASN A 30 -1.845 5.722 3.640 1.00 0.00 C ATOM 439 OD1 ASN A 30 -1.113 6.432 2.972 1.00 0.00 O ATOM 440 ND2 ASN A 30 -1.876 4.435 3.408 1.00 0.00 N ATOM 0 H ASN A 30 -4.227 5.423 3.039 1.00 0.00 H new ATOM 0 HA ASN A 30 -4.515 7.633 4.833 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -2.207 6.876 5.408 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -3.252 5.480 5.237 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -1.291 4.035 2.674 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -2.485 3.832 3.961 1.00 0.00 H new ATOM 447 N GLY A 31 -3.333 8.502 2.025 1.00 0.00 N ATOM 448 CA GLY A 31 -2.901 9.633 1.189 1.00 0.00 C ATOM 449 C GLY A 31 -1.587 9.441 0.410 1.00 0.00 C ATOM 450 O GLY A 31 -1.255 10.284 -0.426 1.00 0.00 O ATOM 0 H GLY A 31 -3.703 7.732 1.467 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -3.694 9.853 0.474 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -2.795 10.510 1.828 1.00 0.00 H new ATOM 454 N VAL A 32 -0.835 8.360 0.654 1.00 0.00 N ATOM 455 CA VAL A 32 0.444 8.032 -0.018 1.00 0.00 C ATOM 456 C VAL A 32 0.201 7.107 -1.229 1.00 0.00 C ATOM 457 O VAL A 32 -0.898 6.589 -1.426 1.00 0.00 O ATOM 458 CB VAL A 32 1.449 7.436 1.002 1.00 0.00 C ATOM 459 CG1 VAL A 32 2.885 7.335 0.469 1.00 0.00 C ATOM 460 CG2 VAL A 32 1.559 8.308 2.268 1.00 0.00 C ATOM 0 H VAL A 32 -1.103 7.661 1.347 1.00 0.00 H new ATOM 0 HA VAL A 32 0.891 8.946 -0.409 1.00 0.00 H new ATOM 0 HB VAL A 32 1.046 6.444 1.208 1.00 0.00 H new ATOM 0 HG11 VAL A 32 3.529 6.909 1.238 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.901 6.695 -0.413 1.00 0.00 H new ATOM 0 HG13 VAL A 32 3.245 8.329 0.203 1.00 0.00 H new ATOM 0 HG21 VAL A 32 2.272 7.858 2.959 1.00 0.00 H new ATOM 0 HG22 VAL A 32 1.900 9.306 1.994 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.583 8.377 2.748 1.00 0.00 H new ATOM 470 N SER A 33 1.215 6.903 -2.067 1.00 0.00 N ATOM 471 CA SER A 33 1.241 6.023 -3.235 1.00 0.00 C ATOM 472 C SER A 33 2.182 4.830 -3.045 1.00 0.00 C ATOM 473 O SER A 33 3.149 4.880 -2.276 1.00 0.00 O ATOM 474 CB SER A 33 1.674 6.821 -4.470 1.00 0.00 C ATOM 475 OG SER A 33 2.622 7.848 -4.187 1.00 0.00 O ATOM 0 H SER A 33 2.106 7.383 -1.939 1.00 0.00 H new ATOM 0 HA SER A 33 0.233 5.630 -3.369 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.102 6.136 -5.202 1.00 0.00 H new ATOM 0 HB3 SER A 33 0.793 7.269 -4.929 1.00 0.00 H new ATOM 0 HG SER A 33 2.856 8.315 -5.016 1.00 0.00 H new ATOM 481 N ILE A 34 1.918 3.752 -3.784 1.00 0.00 N ATOM 482 CA ILE A 34 2.715 2.537 -3.824 1.00 0.00 C ATOM 483 C ILE A 34 4.081 2.822 -4.476 1.00 0.00 C ATOM 484 O ILE A 34 4.157 3.339 -5.595 1.00 0.00 O ATOM 485 CB ILE A 34 1.890 1.391 -4.469 1.00 0.00 C ATOM 486 CG1 ILE A 34 1.923 1.240 -6.008 1.00 0.00 C ATOM 487 CG2 ILE A 34 0.417 1.405 -4.006 1.00 0.00 C ATOM 488 CD1 ILE A 34 3.063 0.332 -6.495 1.00 0.00 C ATOM 0 H ILE A 34 1.104 3.705 -4.397 1.00 0.00 H new ATOM 0 HA ILE A 34 2.954 2.187 -2.820 1.00 0.00 H new ATOM 0 HB ILE A 34 2.428 0.520 -4.094 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.971 0.834 -6.349 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.030 2.225 -6.463 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.122 0.586 -4.482 1.00 0.00 H new ATOM 0 HG22 ILE A 34 0.375 1.286 -2.923 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.043 2.353 -4.285 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.035 0.264 -7.583 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.020 0.750 -6.182 1.00 0.00 H new ATOM 0 HD13 ILE A 34 2.944 -0.663 -6.066 1.00 0.00 H new ATOM 500 N LYS A 35 5.170 2.531 -3.757 1.00 0.00 N ATOM 501 CA LYS A 35 6.548 2.587 -4.271 1.00 0.00 C ATOM 502 C LYS A 35 6.856 1.362 -5.140 1.00 0.00 C ATOM 503 O LYS A 35 7.451 1.492 -6.211 1.00 0.00 O ATOM 504 CB LYS A 35 7.533 2.697 -3.094 1.00 0.00 C ATOM 505 CG LYS A 35 8.887 3.250 -3.560 1.00 0.00 C ATOM 506 CD LYS A 35 9.947 3.165 -2.455 1.00 0.00 C ATOM 507 CE LYS A 35 11.226 3.872 -2.921 1.00 0.00 C ATOM 508 NZ LYS A 35 12.353 3.657 -1.976 1.00 0.00 N ATOM 0 H LYS A 35 5.120 2.243 -2.780 1.00 0.00 H new ATOM 0 HA LYS A 35 6.658 3.469 -4.902 1.00 0.00 H new ATOM 0 HB2 LYS A 35 7.116 3.347 -2.325 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.674 1.716 -2.640 1.00 0.00 H new ATOM 0 HG2 LYS A 35 9.226 2.693 -4.433 1.00 0.00 H new ATOM 0 HG3 LYS A 35 8.768 4.288 -3.871 1.00 0.00 H new ATOM 0 HD2 LYS A 35 9.574 3.629 -1.542 1.00 0.00 H new ATOM 0 HD3 LYS A 35 10.160 2.122 -2.219 1.00 0.00 H new ATOM 0 HE2 LYS A 35 11.505 3.504 -3.909 1.00 0.00 H new ATOM 0 HE3 LYS A 35 11.035 4.940 -3.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 13.199 4.151 -2.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 12.097 4.031 -1.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 12.553 2.639 -1.900 1.00 0.00 H new ATOM 522 N SER A 36 6.417 0.183 -4.692 1.00 0.00 N ATOM 523 CA SER A 36 6.501 -1.092 -5.421 1.00 0.00 C ATOM 524 C SER A 36 5.412 -2.081 -4.999 1.00 0.00 C ATOM 525 O SER A 36 4.833 -1.993 -3.914 1.00 0.00 O ATOM 526 CB SER A 36 7.882 -1.742 -5.249 1.00 0.00 C ATOM 527 OG SER A 36 8.325 -1.725 -3.898 1.00 0.00 O ATOM 0 H SER A 36 5.976 0.083 -3.778 1.00 0.00 H new ATOM 0 HA SER A 36 6.346 -0.851 -6.473 1.00 0.00 H new ATOM 0 HB2 SER A 36 7.842 -2.772 -5.602 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.607 -1.219 -5.873 1.00 0.00 H new ATOM 0 HG SER A 36 9.206 -2.150 -3.837 1.00 0.00 H new ATOM 533 N GLU A 37 5.121 -3.038 -5.880 1.00 0.00 N ATOM 534 CA GLU A 37 4.156 -4.107 -5.656 1.00 0.00 C ATOM 535 C GLU A 37 4.781 -5.265 -4.860 1.00 0.00 C ATOM 536 O GLU A 37 5.973 -5.563 -4.989 1.00 0.00 O ATOM 537 CB GLU A 37 3.650 -4.638 -7.002 1.00 0.00 C ATOM 538 CG GLU A 37 3.092 -3.561 -7.946 1.00 0.00 C ATOM 539 CD GLU A 37 2.444 -4.188 -9.197 1.00 0.00 C ATOM 540 OE1 GLU A 37 3.147 -4.885 -9.971 1.00 0.00 O ATOM 541 OE2 GLU A 37 1.226 -3.985 -9.424 1.00 0.00 O ATOM 0 H GLU A 37 5.566 -3.090 -6.797 1.00 0.00 H new ATOM 0 HA GLU A 37 3.327 -3.696 -5.079 1.00 0.00 H new ATOM 0 HB2 GLU A 37 4.468 -5.155 -7.504 1.00 0.00 H new ATOM 0 HB3 GLU A 37 2.872 -5.378 -6.816 1.00 0.00 H new ATOM 0 HG2 GLU A 37 2.355 -2.958 -7.416 1.00 0.00 H new ATOM 0 HG3 GLU A 37 3.895 -2.889 -8.249 1.00 0.00 H new ATOM 548 N GLY A 38 3.958 -5.954 -4.068 1.00 0.00 N ATOM 549 CA GLY A 38 4.391 -6.942 -3.082 1.00 0.00 C ATOM 550 C GLY A 38 4.889 -6.276 -1.794 1.00 0.00 C ATOM 551 O GLY A 38 5.245 -5.094 -1.768 1.00 0.00 O ATOM 0 H GLY A 38 2.945 -5.836 -4.096 1.00 0.00 H new ATOM 0 HA2 GLY A 38 3.563 -7.611 -2.849 1.00 0.00 H new ATOM 0 HA3 GLY A 38 5.186 -7.555 -3.506 1.00 0.00 H new ATOM 555 N SER A 39 4.953 -7.059 -0.718 1.00 0.00 N ATOM 556 CA SER A 39 5.649 -6.657 0.514 1.00 0.00 C ATOM 557 C SER A 39 7.135 -6.394 0.243 1.00 0.00 C ATOM 558 O SER A 39 7.754 -7.041 -0.610 1.00 0.00 O ATOM 559 CB SER A 39 5.499 -7.735 1.589 1.00 0.00 C ATOM 560 OG SER A 39 6.116 -7.359 2.809 1.00 0.00 O ATOM 0 H SER A 39 4.528 -7.985 -0.670 1.00 0.00 H new ATOM 0 HA SER A 39 5.193 -5.733 0.871 1.00 0.00 H new ATOM 0 HB2 SER A 39 4.441 -7.929 1.763 1.00 0.00 H new ATOM 0 HB3 SER A 39 5.939 -8.666 1.232 1.00 0.00 H new ATOM 0 HG SER A 39 5.996 -8.073 3.470 1.00 0.00 H new ATOM 566 N CYS A 40 7.715 -5.461 0.994 1.00 0.00 N ATOM 567 CA CYS A 40 9.119 -5.065 0.877 1.00 0.00 C ATOM 568 C CYS A 40 10.045 -5.729 1.915 1.00 0.00 C ATOM 569 O CYS A 40 9.592 -6.145 2.989 1.00 0.00 O ATOM 570 CB CYS A 40 9.248 -3.538 0.901 1.00 0.00 C ATOM 571 SG CYS A 40 8.141 -2.571 1.957 1.00 0.00 S ATOM 0 H CYS A 40 7.212 -4.947 1.717 1.00 0.00 H new ATOM 0 HA CYS A 40 9.464 -5.435 -0.089 1.00 0.00 H new ATOM 0 HB2 CYS A 40 10.271 -3.300 1.194 1.00 0.00 H new ATOM 0 HB3 CYS A 40 9.119 -3.182 -0.121 1.00 0.00 H new ATOM 576 N PRO A 41 11.357 -5.805 1.615 1.00 0.00 N ATOM 577 CA PRO A 41 12.379 -6.284 2.546 1.00 0.00 C ATOM 578 C PRO A 41 12.661 -5.267 3.668 1.00 0.00 C ATOM 579 O PRO A 41 12.361 -4.076 3.545 1.00 0.00 O ATOM 580 CB PRO A 41 13.615 -6.521 1.671 1.00 0.00 C ATOM 581 CG PRO A 41 13.469 -5.482 0.557 1.00 0.00 C ATOM 582 CD PRO A 41 11.957 -5.423 0.339 1.00 0.00 C ATOM 0 HA PRO A 41 12.063 -7.188 3.066 1.00 0.00 H new ATOM 0 HB2 PRO A 41 14.538 -6.379 2.233 1.00 0.00 H new ATOM 0 HB3 PRO A 41 13.637 -7.536 1.273 1.00 0.00 H new ATOM 0 HG2 PRO A 41 13.872 -4.514 0.853 1.00 0.00 H new ATOM 0 HG3 PRO A 41 13.996 -5.784 -0.348 1.00 0.00 H new ATOM 0 HD2 PRO A 41 11.643 -4.422 0.043 1.00 0.00 H new ATOM 0 HD3 PRO A 41 11.650 -6.102 -0.457 1.00 0.00 H new ATOM 590 N THR A 42 13.288 -5.729 4.753 1.00 0.00 N ATOM 591 CA THR A 42 13.631 -4.937 5.949 1.00 0.00 C ATOM 592 C THR A 42 15.079 -5.186 6.388 1.00 0.00 C ATOM 593 O THR A 42 15.352 -5.966 7.306 1.00 0.00 O ATOM 594 CB THR A 42 12.642 -5.192 7.102 1.00 0.00 C ATOM 595 OG1 THR A 42 12.426 -6.574 7.332 1.00 0.00 O ATOM 596 CG2 THR A 42 11.274 -4.557 6.845 1.00 0.00 C ATOM 0 H THR A 42 13.584 -6.702 4.831 1.00 0.00 H new ATOM 0 HA THR A 42 13.546 -3.885 5.677 1.00 0.00 H new ATOM 0 HB THR A 42 13.110 -4.736 7.974 1.00 0.00 H new ATOM 0 HG1 THR A 42 13.288 -7.023 7.462 1.00 0.00 H new ATOM 0 HG21 THR A 42 10.613 -4.765 7.686 1.00 0.00 H new ATOM 0 HG22 THR A 42 11.389 -3.479 6.731 1.00 0.00 H new ATOM 0 HG23 THR A 42 10.845 -4.974 5.934 1.00 0.00 H new ATOM 604 N GLY A 43 16.022 -4.525 5.708 1.00 0.00 N ATOM 605 CA GLY A 43 17.473 -4.631 5.948 1.00 0.00 C ATOM 606 C GLY A 43 18.158 -3.343 6.434 1.00 0.00 C ATOM 607 O GLY A 43 19.258 -3.414 6.990 1.00 0.00 O ATOM 0 H GLY A 43 15.794 -3.880 4.951 1.00 0.00 H new ATOM 0 HA2 GLY A 43 17.646 -5.415 6.686 1.00 0.00 H new ATOM 0 HA3 GLY A 43 17.954 -4.952 5.024 1.00 0.00 H new ATOM 611 N ILE A 44 17.524 -2.174 6.249 1.00 0.00 N ATOM 612 CA ILE A 44 17.970 -0.843 6.716 1.00 0.00 C ATOM 613 C ILE A 44 16.759 0.035 7.089 1.00 0.00 C ATOM 614 O ILE A 44 16.726 0.545 8.232 1.00 0.00 O ATOM 615 CB ILE A 44 18.961 -0.231 5.688 1.00 0.00 C ATOM 616 CG1 ILE A 44 20.000 0.734 6.304 1.00 0.00 C ATOM 617 CG2 ILE A 44 18.289 0.368 4.442 1.00 0.00 C ATOM 618 CD1 ILE A 44 19.481 2.053 6.890 1.00 0.00 C ATOM 619 OXT ILE A 44 15.792 0.117 6.295 1.00 0.00 O ATOM 0 H ILE A 44 16.639 -2.125 5.743 1.00 0.00 H new ATOM 0 HA ILE A 44 18.537 -0.923 7.644 1.00 0.00 H new ATOM 0 HB ILE A 44 19.524 -1.097 5.339 1.00 0.00 H new ATOM 0 HG12 ILE A 44 20.528 0.200 7.094 1.00 0.00 H new ATOM 0 HG13 ILE A 44 20.734 0.973 5.535 1.00 0.00 H new ATOM 0 HG21 ILE A 44 19.051 0.773 3.777 1.00 0.00 H new ATOM 0 HG22 ILE A 44 17.729 -0.409 3.922 1.00 0.00 H new ATOM 0 HG23 ILE A 44 17.609 1.165 4.743 1.00 0.00 H new ATOM 0 HD11 ILE A 44 20.317 2.629 7.286 1.00 0.00 H new ATOM 0 HD12 ILE A 44 18.983 2.627 6.109 1.00 0.00 H new ATOM 0 HD13 ILE A 44 18.774 1.842 7.692 1.00 0.00 H new TER 631 ILE A 44