USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 135 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 68 HIS :FLIP no HD1:sc= -21.1! C(o=-40!,f=-32!) USER MOD Set 1.2: A 71 GLN :FLIP amide:sc= -10.8! C(o=-33!,f=-32!) USER MOD Set 2.1: A 24 TYR OH : rot -50:sc= -3.74! USER MOD Set 2.2: A 26 LYS NZ :NH3+ 156:sc= -1.17 (180deg=-2.68!) USER MOD Set 2.3: A 51 LYS NZ :NH3+ 159:sc= -7.22! (180deg=-9.12!) USER MOD Set 3.1: A 5 THR OG1 : rot -87:sc= -8.14! USER MOD Set 3.2: A 64 LYS NZ :NH3+ -122:sc= 0.863 (180deg=0.905) USER MOD Single : A 4 HIS :FLIP no HD1:sc= -5.5! C(o=-6.3!,f=-5.5!) USER MOD Single : A 6 THR OG1 : rot 170:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 8:sc= 1.01 USER MOD Single : A 15 THR OG1 : rot -86:sc= 1.18 USER MOD Single : A 27 MET CE :methyl -155:sc= -0.396 (180deg=-1.77!) USER MOD Single : A 34 SER OG : rot 28:sc= 0.518 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -148:sc= -10.9! (180deg=-13.6!) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 TYR OH : rot 104:sc= -0.976 USER MOD Single : A 58 THR OG1 : rot -121:sc= 0.85 USER MOD Single : A 61 SER OG : rot 62:sc= 0.0211 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= -16.2! C(o=-16!,f=-16!) USER MOD Single : A 70 LYS NZ :NH3+ 157:sc= -0.452 (180deg=-1.67!) USER MOD ----------------------------------------------------------------- ATOM 12 N VAL A 2 3.769 11.613 -4.802 1.00 0.00 N ATOM 13 CA VAL A 2 4.277 10.312 -5.196 1.00 0.00 C ATOM 14 C VAL A 2 3.083 9.417 -5.527 1.00 0.00 C ATOM 15 O VAL A 2 2.388 9.733 -6.443 1.00 0.00 O ATOM 16 CB VAL A 2 5.016 9.623 -4.072 1.00 0.00 C ATOM 17 CG1 VAL A 2 5.581 8.416 -4.836 1.00 0.00 C ATOM 18 CG2 VAL A 2 5.718 10.548 -3.063 1.00 0.00 C ATOM 0 HA VAL A 2 4.953 10.465 -6.037 1.00 0.00 H new ATOM 0 HB VAL A 2 4.513 9.216 -3.195 1.00 0.00 H new ATOM 0 HG11 VAL A 2 6.160 7.793 -4.155 1.00 0.00 H new ATOM 0 HG12 VAL A 2 4.760 7.832 -5.253 1.00 0.00 H new ATOM 0 HG13 VAL A 2 6.224 8.765 -5.644 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.215 9.946 -2.302 1.00 0.00 H new ATOM 0 HG22 VAL A 2 6.457 11.159 -3.582 1.00 0.00 H new ATOM 0 HG23 VAL A 2 4.981 11.196 -2.589 1.00 0.00 H new ATOM 20 N CYS A 3 2.873 8.361 -4.753 1.00 0.00 N ATOM 21 CA CYS A 3 1.955 7.301 -5.043 1.00 0.00 C ATOM 22 C CYS A 3 0.622 7.956 -4.910 1.00 0.00 C ATOM 23 O CYS A 3 0.430 8.751 -4.019 1.00 0.00 O ATOM 24 CB CYS A 3 2.240 6.383 -3.902 1.00 0.00 C ATOM 25 SG CYS A 3 1.492 6.569 -2.243 1.00 0.00 S ATOM 0 H CYS A 3 3.366 8.227 -3.870 1.00 0.00 H new ATOM 0 HA CYS A 3 2.011 6.788 -6.003 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.983 5.380 -4.244 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.320 6.402 -3.755 1.00 0.00 H new ATOM 27 N HIS A 4 -0.289 7.505 -5.716 1.00 0.00 N ATOM 28 CA HIS A 4 -1.617 8.098 -5.741 1.00 0.00 C ATOM 29 C HIS A 4 -2.688 7.015 -5.617 1.00 0.00 C ATOM 30 O HIS A 4 -3.518 6.855 -6.483 1.00 0.00 O ATOM 31 CB HIS A 4 -1.812 8.920 -7.025 1.00 0.00 C ATOM 32 CG HIS A 4 -0.836 10.075 -7.204 1.00 0.00 C ATOM 33 ND1 HIS A 4 -0.783 11.232 -6.558 1.00 0.00 N flip ATOM 34 CD2 HIS A 4 0.103 10.107 -8.137 1.00 0.00 C flip ATOM 35 CE1 HIS A 4 0.197 11.971 -7.065 1.00 0.00 C flip ATOM 36 NE2 HIS A 4 0.737 11.271 -8.056 1.00 0.00 N flip ATOM 0 H HIS A 4 -0.152 6.732 -6.368 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.716 8.770 -4.889 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -1.723 8.253 -7.882 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.827 9.317 -7.034 1.00 0.00 H new ATOM 0 HD2 HIS A 4 0.317 9.319 -8.844 1.00 0.00 H new ATOM 0 HE1 HIS A 4 0.498 12.954 -6.734 1.00 0.00 H new ATOM 0 HE2 HIS A 4 1.507 11.575 -8.652 1.00 0.00 H new ATOM 39 N THR A 5 -2.557 6.212 -4.539 1.00 0.00 N ATOM 40 CA THR A 5 -3.486 5.114 -4.268 1.00 0.00 C ATOM 41 C THR A 5 -3.823 5.015 -2.738 1.00 0.00 C ATOM 42 O THR A 5 -4.648 5.832 -2.350 1.00 0.00 O ATOM 43 CB THR A 5 -3.033 3.718 -4.498 1.00 0.00 C ATOM 44 OG1 THR A 5 -3.281 3.322 -5.791 1.00 0.00 O ATOM 45 CG2 THR A 5 -4.267 2.806 -4.353 1.00 0.00 C ATOM 0 H THR A 5 -1.814 6.311 -3.847 1.00 0.00 H new ATOM 0 HA THR A 5 -4.279 5.390 -4.962 1.00 0.00 H new ATOM 0 HB THR A 5 -2.074 3.673 -3.982 1.00 0.00 H new ATOM 0 HG1 THR A 5 -4.189 2.958 -5.853 1.00 0.00 H new ATOM 0 HG21 THR A 5 -3.974 1.769 -4.516 1.00 0.00 H new ATOM 0 HG22 THR A 5 -4.683 2.913 -3.351 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.018 3.090 -5.090 1.00 0.00 H new ATOM 48 N THR A 6 -3.327 3.983 -2.162 1.00 0.00 N ATOM 49 CA THR A 6 -3.784 3.644 -0.741 1.00 0.00 C ATOM 50 C THR A 6 -2.697 4.455 -0.079 1.00 0.00 C ATOM 51 O THR A 6 -2.381 5.576 -0.584 1.00 0.00 O ATOM 52 CB THR A 6 -3.798 2.137 -0.452 1.00 0.00 C ATOM 53 OG1 THR A 6 -4.457 1.230 -1.323 1.00 0.00 O ATOM 54 CG2 THR A 6 -4.034 1.709 0.996 1.00 0.00 C ATOM 0 H THR A 6 -2.639 3.350 -2.571 1.00 0.00 H new ATOM 0 HA THR A 6 -4.806 3.870 -0.436 1.00 0.00 H new ATOM 0 HB THR A 6 -2.743 2.028 -0.704 1.00 0.00 H new ATOM 0 HG1 THR A 6 -4.227 0.311 -1.073 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.020 0.621 1.061 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.248 2.121 1.630 1.00 0.00 H new ATOM 0 HG23 THR A 6 -5.002 2.080 1.332 1.00 0.00 H new ATOM 57 N ALA A 7 -2.339 4.085 1.111 1.00 0.00 N ATOM 58 CA ALA A 7 -1.454 4.810 2.042 1.00 0.00 C ATOM 59 C ALA A 7 -2.136 5.145 3.345 1.00 0.00 C ATOM 60 O ALA A 7 -2.451 6.308 3.522 1.00 0.00 O ATOM 61 CB ALA A 7 -0.758 6.082 1.461 1.00 0.00 C ATOM 0 H ALA A 7 -2.669 3.206 1.510 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.655 4.092 2.226 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.132 6.537 2.229 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -0.140 5.801 0.608 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.516 6.797 1.140 1.00 0.00 H new ATOM 63 N THR A 8 -2.502 4.120 4.147 1.00 0.00 N ATOM 64 CA THR A 8 -3.315 4.363 5.364 1.00 0.00 C ATOM 65 C THR A 8 -4.783 4.447 4.951 1.00 0.00 C ATOM 66 O THR A 8 -5.327 5.544 4.887 1.00 0.00 O ATOM 67 CB THR A 8 -2.936 5.706 6.048 1.00 0.00 C ATOM 68 OG1 THR A 8 -1.590 5.626 6.473 1.00 0.00 O ATOM 69 CG2 THR A 8 -3.812 6.267 7.173 1.00 0.00 C ATOM 0 H THR A 8 -2.257 3.144 3.983 1.00 0.00 H new ATOM 0 HA THR A 8 -3.132 3.549 6.065 1.00 0.00 H new ATOM 0 HB THR A 8 -3.116 6.439 5.262 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.333 6.467 6.906 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.391 7.208 7.527 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.821 6.439 6.797 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.848 5.554 7.996 1.00 0.00 H new ATOM 72 N SER A 9 -5.317 3.295 4.473 1.00 0.00 N ATOM 73 CA SER A 9 -6.744 3.137 4.116 1.00 0.00 C ATOM 74 C SER A 9 -7.049 3.310 2.599 1.00 0.00 C ATOM 75 O SER A 9 -6.206 2.906 1.813 1.00 0.00 O ATOM 76 CB SER A 9 -7.572 4.086 4.993 1.00 0.00 C ATOM 77 OG SER A 9 -7.676 3.903 6.373 1.00 0.00 O ATOM 0 H SER A 9 -4.766 2.449 4.325 1.00 0.00 H new ATOM 0 HA SER A 9 -7.027 2.104 4.316 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.175 5.089 4.836 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.587 4.079 4.596 1.00 0.00 H new ATOM 0 HG SER A 9 -8.242 4.606 6.755 1.00 0.00 H new ATOM 80 N PRO A 10 -8.159 3.844 2.090 1.00 0.00 N ATOM 81 CA PRO A 10 -8.372 4.064 0.647 1.00 0.00 C ATOM 82 C PRO A 10 -7.544 5.225 0.093 1.00 0.00 C ATOM 83 O PRO A 10 -7.279 5.275 -1.103 1.00 0.00 O ATOM 84 CB PRO A 10 -9.876 4.331 0.544 1.00 0.00 C ATOM 85 CG PRO A 10 -10.234 5.052 1.836 1.00 0.00 C ATOM 86 CD PRO A 10 -9.456 4.147 2.749 1.00 0.00 C ATOM 0 HA PRO A 10 -8.049 3.211 0.050 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.110 4.942 -0.328 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -10.436 3.402 0.442 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.895 6.088 1.862 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -11.304 5.061 2.044 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.291 4.627 3.714 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.011 3.229 2.941 1.00 0.00 H new ATOM 87 N ILE A 11 -7.255 6.212 0.959 1.00 0.00 N ATOM 88 CA ILE A 11 -6.454 7.401 0.595 1.00 0.00 C ATOM 89 C ILE A 11 -7.207 8.074 -0.516 1.00 0.00 C ATOM 90 O ILE A 11 -8.445 7.838 -0.630 1.00 0.00 O ATOM 91 CB ILE A 11 -5.005 7.000 0.180 1.00 0.00 C ATOM 92 CG1 ILE A 11 -4.316 6.686 1.460 1.00 0.00 C ATOM 93 CG2 ILE A 11 -4.009 8.006 -0.402 1.00 0.00 C ATOM 94 CD1 ILE A 11 -4.823 5.394 2.041 1.00 0.00 C ATOM 0 H ILE A 11 -7.568 6.211 1.930 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.328 8.081 1.438 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.198 6.264 -0.601 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.241 6.616 1.291 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.475 7.496 2.171 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.066 7.502 -0.616 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.413 8.427 -1.323 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.838 8.806 0.318 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.303 5.187 2.977 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -5.893 5.476 2.231 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.640 4.582 1.337 1.00 0.00 H new ATOM 96 N SER A 12 -6.538 8.817 -1.313 1.00 0.00 N ATOM 97 CA SER A 12 -7.048 9.534 -2.474 1.00 0.00 C ATOM 98 C SER A 12 -5.929 10.176 -3.269 1.00 0.00 C ATOM 99 O SER A 12 -6.076 11.309 -3.669 1.00 0.00 O ATOM 100 CB SER A 12 -7.975 10.643 -1.957 1.00 0.00 C ATOM 101 OG SER A 12 -9.189 10.038 -1.539 1.00 0.00 O ATOM 0 H SER A 12 -5.538 8.968 -1.182 1.00 0.00 H new ATOM 0 HA SER A 12 -7.568 8.833 -3.127 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.508 11.174 -1.128 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.165 11.377 -2.740 1.00 0.00 H new ATOM 0 HG SER A 12 -9.092 9.063 -1.557 1.00 0.00 H new ATOM 104 N ALA A 13 -4.760 9.491 -3.333 1.00 0.00 N ATOM 105 CA ALA A 13 -3.604 9.991 -4.079 1.00 0.00 C ATOM 106 C ALA A 13 -2.573 10.483 -3.098 1.00 0.00 C ATOM 107 O ALA A 13 -1.436 10.222 -3.439 1.00 0.00 O ATOM 108 CB ALA A 13 -3.771 11.100 -5.134 1.00 0.00 C ATOM 0 H ALA A 13 -4.604 8.594 -2.874 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.339 9.115 -4.670 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.801 11.332 -5.575 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.453 10.761 -5.914 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.177 11.994 -4.661 1.00 0.00 H new ATOM 110 N VAL A 14 -2.994 11.031 -1.954 1.00 0.00 N ATOM 111 CA VAL A 14 -2.155 11.521 -0.833 1.00 0.00 C ATOM 112 C VAL A 14 -0.723 11.582 -1.264 1.00 0.00 C ATOM 113 O VAL A 14 -0.375 12.672 -1.640 1.00 0.00 O ATOM 114 CB VAL A 14 -2.297 10.756 0.488 1.00 0.00 C ATOM 115 CG1 VAL A 14 -1.216 11.077 1.540 1.00 0.00 C ATOM 116 CG2 VAL A 14 -3.638 11.150 1.095 1.00 0.00 C ATOM 0 H VAL A 14 -3.988 11.156 -1.765 1.00 0.00 H new ATOM 0 HA VAL A 14 -2.532 12.517 -0.603 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.202 9.697 0.248 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.398 10.489 2.440 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.233 10.831 1.138 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.252 12.138 1.786 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -3.778 10.625 2.040 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.656 12.226 1.271 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -4.441 10.882 0.409 1.00 0.00 H new ATOM 118 N THR A 15 -0.085 10.383 -1.212 1.00 0.00 N ATOM 119 CA THR A 15 1.246 10.105 -1.741 1.00 0.00 C ATOM 120 C THR A 15 2.134 9.892 -0.552 1.00 0.00 C ATOM 121 O THR A 15 3.307 10.244 -0.675 1.00 0.00 O ATOM 122 CB THR A 15 1.885 11.234 -2.559 1.00 0.00 C ATOM 123 OG1 THR A 15 2.146 12.357 -1.699 1.00 0.00 O ATOM 124 CG2 THR A 15 1.100 11.602 -3.817 1.00 0.00 C ATOM 0 H THR A 15 -0.513 9.563 -0.781 1.00 0.00 H new ATOM 0 HA THR A 15 1.141 9.255 -2.415 1.00 0.00 H new ATOM 0 HB THR A 15 2.836 10.872 -2.950 1.00 0.00 H new ATOM 0 HG1 THR A 15 1.343 12.916 -1.638 1.00 0.00 H new ATOM 0 HG21 THR A 15 1.613 12.407 -4.343 1.00 0.00 H new ATOM 0 HG22 THR A 15 1.027 10.731 -4.468 1.00 0.00 H new ATOM 0 HG23 THR A 15 0.099 11.931 -3.538 1.00 0.00 H new ATOM 127 N CYS A 16 1.545 9.455 0.564 1.00 0.00 N ATOM 128 CA CYS A 16 2.278 9.189 1.794 1.00 0.00 C ATOM 129 C CYS A 16 2.756 10.505 2.427 1.00 0.00 C ATOM 130 O CYS A 16 2.158 11.557 2.147 1.00 0.00 O ATOM 131 CB CYS A 16 3.388 8.275 1.263 1.00 0.00 C ATOM 132 SG CYS A 16 5.030 8.996 0.796 1.00 0.00 S ATOM 0 H CYS A 16 0.543 9.277 0.635 1.00 0.00 H new ATOM 0 HA CYS A 16 1.722 8.726 2.609 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.571 7.512 2.020 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.996 7.764 0.384 1.00 0.00 H new ATOM 174 N LEU A 22 8.215 8.749 -4.365 1.00 0.00 N ATOM 175 CA LEU A 22 8.269 7.396 -3.723 1.00 0.00 C ATOM 176 C LEU A 22 7.200 7.147 -2.659 1.00 0.00 C ATOM 177 O LEU A 22 6.610 8.067 -2.050 1.00 0.00 O ATOM 178 CB LEU A 22 9.627 7.193 -3.062 1.00 0.00 C ATOM 179 CG LEU A 22 10.805 7.322 -4.038 1.00 0.00 C ATOM 180 CD1 LEU A 22 11.066 8.555 -4.920 1.00 0.00 C ATOM 181 CD2 LEU A 22 12.100 7.044 -3.331 1.00 0.00 C ATOM 0 HA LEU A 22 8.088 6.693 -4.536 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.746 7.923 -2.262 1.00 0.00 H new ATOM 0 HB3 LEU A 22 9.654 6.206 -2.600 1.00 0.00 H new ATOM 0 HG LEU A 22 10.444 6.596 -4.766 1.00 0.00 H new ATOM 0 HD11 LEU A 22 11.962 8.391 -5.518 1.00 0.00 H new ATOM 0 HD12 LEU A 22 10.214 8.717 -5.580 1.00 0.00 H new ATOM 0 HD13 LEU A 22 11.207 9.432 -4.288 1.00 0.00 H new ATOM 0 HD21 LEU A 22 12.927 7.139 -4.035 1.00 0.00 H new ATOM 0 HD22 LEU A 22 12.232 7.758 -2.518 1.00 0.00 H new ATOM 0 HD23 LEU A 22 12.083 6.032 -2.926 1.00 0.00 H new ATOM 183 N CYS A 23 6.800 5.915 -2.519 1.00 0.00 N ATOM 184 CA CYS A 23 5.743 5.537 -1.575 1.00 0.00 C ATOM 185 C CYS A 23 5.844 4.072 -1.257 1.00 0.00 C ATOM 186 O CYS A 23 5.537 3.221 -2.098 1.00 0.00 O ATOM 187 CB CYS A 23 4.376 5.853 -2.151 1.00 0.00 C ATOM 188 SG CYS A 23 2.886 5.598 -1.116 1.00 0.00 S ATOM 0 H CYS A 23 7.186 5.133 -3.047 1.00 0.00 H new ATOM 0 HA CYS A 23 5.871 6.112 -0.658 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.385 6.898 -2.461 1.00 0.00 H new ATOM 0 HB3 CYS A 23 4.254 5.254 -3.053 1.00 0.00 H new ATOM 190 N TYR A 24 6.349 3.804 -0.065 1.00 0.00 N ATOM 191 CA TYR A 24 6.552 2.425 0.381 1.00 0.00 C ATOM 192 C TYR A 24 5.247 1.578 0.183 1.00 0.00 C ATOM 193 O TYR A 24 4.145 1.913 0.504 1.00 0.00 O ATOM 194 CB TYR A 24 7.114 2.449 1.816 1.00 0.00 C ATOM 195 CG TYR A 24 6.161 2.135 2.961 1.00 0.00 C ATOM 196 CD1 TYR A 24 4.823 2.340 2.843 1.00 0.00 C ATOM 197 CD2 TYR A 24 6.544 1.380 4.044 1.00 0.00 C ATOM 198 CE1 TYR A 24 3.813 1.736 3.535 1.00 0.00 C ATOM 199 CE2 TYR A 24 5.550 0.890 4.858 1.00 0.00 C ATOM 200 CZ TYR A 24 4.202 0.988 4.607 1.00 0.00 C ATOM 201 OH TYR A 24 3.259 0.542 5.445 1.00 0.00 O ATOM 0 H TYR A 24 6.626 4.514 0.612 1.00 0.00 H new ATOM 0 HA TYR A 24 7.294 1.913 -0.231 1.00 0.00 H new ATOM 0 HB2 TYR A 24 7.939 1.738 1.864 1.00 0.00 H new ATOM 0 HB3 TYR A 24 7.535 3.439 1.993 1.00 0.00 H new ATOM 0 HD1 TYR A 24 4.520 3.073 2.110 1.00 0.00 H new ATOM 0 HD2 TYR A 24 7.585 1.179 4.248 1.00 0.00 H new ATOM 0 HE1 TYR A 24 2.776 1.843 3.253 1.00 0.00 H new ATOM 0 HE2 TYR A 24 5.852 0.389 5.766 1.00 0.00 H new ATOM 0 HH TYR A 24 2.677 1.285 5.708 1.00 0.00 H new ATOM 208 N ARG A 25 5.330 0.571 -0.656 1.00 0.00 N ATOM 209 CA ARG A 25 4.105 -0.225 -0.735 1.00 0.00 C ATOM 210 C ARG A 25 4.256 -1.521 0.035 1.00 0.00 C ATOM 211 O ARG A 25 5.267 -2.185 -0.099 1.00 0.00 O ATOM 212 CB ARG A 25 3.558 -0.247 -2.151 1.00 0.00 C ATOM 213 CG ARG A 25 2.448 -1.291 -2.259 1.00 0.00 C ATOM 214 CD ARG A 25 2.042 -1.471 -3.702 1.00 0.00 C ATOM 215 NE ARG A 25 2.719 -2.634 -4.249 1.00 0.00 N ATOM 216 CZ ARG A 25 2.293 -3.870 -4.048 1.00 0.00 C ATOM 217 NH1 ARG A 25 1.205 -4.112 -3.328 1.00 0.00 N ATOM 218 NH2 ARG A 25 2.985 -4.867 -4.562 1.00 0.00 N ATOM 0 H ARG A 25 6.124 0.296 -1.234 1.00 0.00 H new ATOM 0 HA ARG A 25 3.277 0.243 -0.203 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.172 0.737 -2.417 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.357 -0.477 -2.856 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.791 -2.241 -1.849 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.587 -0.980 -1.667 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.962 -1.597 -3.775 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.299 -0.582 -4.278 1.00 0.00 H new ATOM 0 HE ARG A 25 3.558 -2.492 -4.812 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.682 -3.338 -2.919 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.892 -5.072 -3.184 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.830 -4.677 -5.101 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.676 -5.829 -4.420 1.00 0.00 H new ATOM 225 N LYS A 26 3.366 -1.706 0.997 1.00 0.00 N ATOM 226 CA LYS A 26 3.408 -2.958 1.756 1.00 0.00 C ATOM 227 C LYS A 26 1.985 -3.424 2.000 1.00 0.00 C ATOM 228 O LYS A 26 1.149 -2.550 2.108 1.00 0.00 O ATOM 229 CB LYS A 26 4.123 -2.722 3.078 1.00 0.00 C ATOM 230 CG LYS A 26 4.306 -4.122 3.655 1.00 0.00 C ATOM 231 CD LYS A 26 5.003 -4.138 4.980 1.00 0.00 C ATOM 232 CE LYS A 26 5.369 -5.366 5.786 1.00 0.00 C ATOM 233 NZ LYS A 26 5.870 -4.945 7.110 1.00 0.00 N ATOM 0 H LYS A 26 2.637 -1.045 1.267 1.00 0.00 H new ATOM 0 HA LYS A 26 3.949 -3.723 1.199 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.081 -2.223 2.930 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.534 -2.090 3.743 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.329 -4.592 3.762 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.874 -4.726 2.948 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.938 -3.600 4.825 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.389 -3.526 5.641 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.499 -6.013 5.902 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.130 -5.946 5.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.740 -5.719 7.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.881 -4.711 7.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.342 -4.108 7.431 1.00 0.00 H new ATOM 238 N MET A 27 1.806 -4.716 2.271 1.00 0.00 N ATOM 239 CA MET A 27 0.526 -5.394 2.539 1.00 0.00 C ATOM 240 C MET A 27 -0.270 -5.568 1.272 1.00 0.00 C ATOM 241 O MET A 27 0.153 -5.069 0.236 1.00 0.00 O ATOM 242 CB MET A 27 -0.318 -4.625 3.529 1.00 0.00 C ATOM 243 CG MET A 27 0.474 -4.641 4.807 1.00 0.00 C ATOM 244 SD MET A 27 0.328 -6.153 5.786 1.00 0.00 S ATOM 245 CE MET A 27 -1.428 -6.059 6.053 1.00 0.00 C ATOM 0 H MET A 27 2.595 -5.362 2.313 1.00 0.00 H new ATOM 0 HA MET A 27 0.775 -6.369 2.959 1.00 0.00 H new ATOM 0 HB2 MET A 27 -0.497 -3.605 3.188 1.00 0.00 H new ATOM 0 HB3 MET A 27 -1.294 -5.092 3.663 1.00 0.00 H new ATOM 0 HG2 MET A 27 1.525 -4.484 4.566 1.00 0.00 H new ATOM 0 HG3 MET A 27 0.158 -3.798 5.421 1.00 0.00 H new ATOM 0 HE1 MET A 27 -1.687 -6.601 6.962 1.00 0.00 H new ATOM 0 HE2 MET A 27 -1.725 -5.015 6.156 1.00 0.00 H new ATOM 0 HE3 MET A 27 -1.949 -6.503 5.205 1.00 0.00 H new ATOM 247 N TRP A 28 -1.359 -6.324 1.410 1.00 0.00 N ATOM 248 CA TRP A 28 -2.232 -6.697 0.282 1.00 0.00 C ATOM 249 C TRP A 28 -3.122 -7.887 0.615 1.00 0.00 C ATOM 250 O TRP A 28 -4.322 -7.887 0.414 1.00 0.00 O ATOM 251 CB TRP A 28 -1.411 -6.998 -0.976 1.00 0.00 C ATOM 252 CG TRP A 28 -2.217 -7.336 -2.207 1.00 0.00 C ATOM 253 CD1 TRP A 28 -2.843 -6.508 -3.029 1.00 0.00 C ATOM 254 CD2 TRP A 28 -2.400 -8.624 -2.656 1.00 0.00 C ATOM 255 NE1 TRP A 28 -3.411 -7.250 -4.009 1.00 0.00 N ATOM 256 CE2 TRP A 28 -3.150 -8.525 -3.779 1.00 0.00 C ATOM 257 CE3 TRP A 28 -1.991 -9.852 -2.142 1.00 0.00 C ATOM 258 CZ2 TRP A 28 -3.550 -9.686 -4.466 1.00 0.00 C ATOM 259 CZ3 TRP A 28 -2.339 -11.000 -2.853 1.00 0.00 C ATOM 260 CH2 TRP A 28 -3.101 -10.915 -3.992 1.00 0.00 C ATOM 0 H TRP A 28 -1.667 -6.699 2.307 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.876 -5.839 0.089 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.786 -6.133 -1.197 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -0.740 -7.830 -0.762 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.892 -5.433 -2.935 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.951 -6.886 -4.794 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -1.424 -9.913 -1.225 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -4.187 -9.625 -5.336 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -2.006 -11.966 -2.504 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -3.356 -11.817 -4.529 1.00 0.00 H new ATOM 268 N CYS A 29 -2.494 -8.806 1.322 1.00 0.00 N ATOM 269 CA CYS A 29 -3.125 -10.072 1.662 1.00 0.00 C ATOM 270 C CYS A 29 -3.107 -10.138 3.179 1.00 0.00 C ATOM 271 O CYS A 29 -2.440 -11.029 3.692 1.00 0.00 O ATOM 272 CB CYS A 29 -2.355 -11.245 1.030 1.00 0.00 C ATOM 273 SG CYS A 29 -3.274 -12.761 1.402 1.00 0.00 S ATOM 0 H CYS A 29 -1.543 -8.701 1.675 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.144 -10.141 1.280 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.262 -11.107 -0.047 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.343 -11.301 1.432 1.00 0.00 H new ATOM 275 N ASP A 30 -3.709 -9.135 3.832 1.00 0.00 N ATOM 276 CA ASP A 30 -3.849 -9.052 5.305 1.00 0.00 C ATOM 277 C ASP A 30 -2.846 -9.934 6.058 1.00 0.00 C ATOM 278 O ASP A 30 -1.722 -9.517 6.331 1.00 0.00 O ATOM 279 CB ASP A 30 -5.263 -9.469 5.713 1.00 0.00 C ATOM 280 CG ASP A 30 -6.221 -8.408 5.267 1.00 0.00 C ATOM 281 OD1 ASP A 30 -6.150 -7.416 5.986 1.00 0.00 O ATOM 282 OD2 ASP A 30 -6.908 -8.620 4.247 1.00 0.00 O ATOM 0 H ASP A 30 -4.123 -8.339 3.348 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.647 -8.016 5.576 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.521 -10.426 5.260 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.321 -9.602 6.793 1.00 0.00 H new ATOM 284 N ALA A 31 -3.231 -11.200 6.158 1.00 0.00 N ATOM 285 CA ALA A 31 -2.376 -12.303 6.620 1.00 0.00 C ATOM 286 C ALA A 31 -3.113 -13.641 6.555 1.00 0.00 C ATOM 287 O ALA A 31 -2.582 -14.679 6.941 1.00 0.00 O ATOM 288 CB ALA A 31 -2.046 -12.028 8.078 1.00 0.00 C ATOM 0 H ALA A 31 -4.174 -11.504 5.914 1.00 0.00 H new ATOM 0 HA ALA A 31 -1.489 -12.362 5.989 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -1.410 -12.825 8.464 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -1.523 -11.075 8.159 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -2.968 -11.986 8.658 1.00 0.00 H new ATOM 290 N PHE A 32 -4.371 -13.575 6.143 1.00 0.00 N ATOM 291 CA PHE A 32 -5.222 -14.757 6.079 1.00 0.00 C ATOM 292 C PHE A 32 -5.417 -15.241 4.658 1.00 0.00 C ATOM 293 O PHE A 32 -6.031 -16.296 4.511 1.00 0.00 O ATOM 294 CB PHE A 32 -6.564 -14.469 6.746 1.00 0.00 C ATOM 295 CG PHE A 32 -6.349 -14.407 8.252 1.00 0.00 C ATOM 296 CD1 PHE A 32 -6.209 -15.587 8.971 1.00 0.00 C ATOM 297 CD2 PHE A 32 -6.289 -13.175 8.890 1.00 0.00 C ATOM 298 CE1 PHE A 32 -6.004 -15.536 10.341 1.00 0.00 C ATOM 299 CE2 PHE A 32 -6.090 -13.126 10.262 1.00 0.00 C ATOM 300 CZ PHE A 32 -5.947 -14.305 10.987 1.00 0.00 C ATOM 0 H PHE A 32 -4.827 -12.712 5.847 1.00 0.00 H new ATOM 0 HA PHE A 32 -4.721 -15.560 6.620 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -6.974 -13.527 6.382 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -7.286 -15.247 6.498 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -6.260 -16.540 8.465 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -6.396 -12.262 8.323 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -5.889 -16.449 10.906 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -6.046 -12.173 10.767 1.00 0.00 H new ATOM 0 HZ PHE A 32 -5.791 -14.264 12.055 1.00 0.00 H new ATOM 307 N CYS A 33 -5.003 -14.421 3.680 1.00 0.00 N ATOM 308 CA CYS A 33 -5.147 -14.743 2.244 1.00 0.00 C ATOM 309 C CYS A 33 -6.469 -15.461 1.976 1.00 0.00 C ATOM 310 O CYS A 33 -6.507 -16.509 1.327 1.00 0.00 O ATOM 311 CB CYS A 33 -3.923 -15.530 1.717 1.00 0.00 C ATOM 312 SG CYS A 33 -2.363 -14.577 1.546 1.00 0.00 S ATOM 0 H CYS A 33 -4.560 -13.519 3.856 1.00 0.00 H new ATOM 0 HA CYS A 33 -5.175 -13.808 1.684 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.740 -16.370 2.388 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.178 -15.949 0.743 1.00 0.00 H new ATOM 314 N SER A 34 -7.492 -15.006 2.691 1.00 0.00 N ATOM 315 CA SER A 34 -8.783 -15.703 2.707 1.00 0.00 C ATOM 316 C SER A 34 -9.659 -15.141 1.601 1.00 0.00 C ATOM 317 O SER A 34 -10.874 -15.115 1.771 1.00 0.00 O ATOM 318 CB SER A 34 -9.495 -15.540 4.055 1.00 0.00 C ATOM 319 OG SER A 34 -8.848 -16.325 5.053 1.00 0.00 O ATOM 0 H SER A 34 -7.458 -14.164 3.265 1.00 0.00 H new ATOM 0 HA SER A 34 -8.603 -16.767 2.550 1.00 0.00 H new ATOM 0 HB2 SER A 34 -9.494 -14.491 4.350 1.00 0.00 H new ATOM 0 HB3 SER A 34 -10.538 -15.844 3.963 1.00 0.00 H new ATOM 0 HG SER A 34 -7.900 -16.425 4.827 1.00 0.00 H new ATOM 322 N SER A 35 -9.001 -14.712 0.514 1.00 0.00 N ATOM 323 CA SER A 35 -9.617 -14.066 -0.668 1.00 0.00 C ATOM 324 C SER A 35 -9.570 -12.559 -0.474 1.00 0.00 C ATOM 325 O SER A 35 -8.830 -12.112 0.393 1.00 0.00 O ATOM 326 CB SER A 35 -11.055 -14.515 -0.947 1.00 0.00 C ATOM 327 OG SER A 35 -11.016 -15.918 -1.168 1.00 0.00 O ATOM 0 H SER A 35 -7.989 -14.806 0.425 1.00 0.00 H new ATOM 0 HA SER A 35 -9.040 -14.374 -1.540 1.00 0.00 H new ATOM 0 HB2 SER A 35 -11.704 -14.275 -0.105 1.00 0.00 H new ATOM 0 HB3 SER A 35 -11.458 -13.998 -1.818 1.00 0.00 H new ATOM 0 HG SER A 35 -11.922 -16.246 -1.349 1.00 0.00 H new ATOM 330 N ARG A 36 -10.316 -11.834 -1.335 1.00 0.00 N ATOM 331 CA ARG A 36 -10.429 -10.366 -1.326 1.00 0.00 C ATOM 332 C ARG A 36 -9.027 -9.713 -1.470 1.00 0.00 C ATOM 333 O ARG A 36 -8.181 -10.179 -2.229 1.00 0.00 O ATOM 334 CB ARG A 36 -11.231 -9.911 -0.076 1.00 0.00 C ATOM 335 CG ARG A 36 -10.457 -10.094 1.240 1.00 0.00 C ATOM 336 CD ARG A 36 -10.820 -9.181 2.371 1.00 0.00 C ATOM 337 NE ARG A 36 -9.800 -9.296 3.429 1.00 0.00 N ATOM 338 CZ ARG A 36 -10.075 -8.916 4.675 1.00 0.00 C ATOM 339 NH1 ARG A 36 -11.264 -8.440 4.983 1.00 0.00 N ATOM 340 NH2 ARG A 36 -9.175 -9.020 5.631 1.00 0.00 N ATOM 0 H ARG A 36 -10.869 -12.268 -2.074 1.00 0.00 H new ATOM 0 HA ARG A 36 -10.996 -10.019 -2.190 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -11.501 -8.861 -0.188 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -12.162 -10.476 -0.024 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -10.596 -11.122 1.575 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -9.395 -9.968 1.030 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -10.882 -8.151 2.018 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -11.802 -9.442 2.765 1.00 0.00 H new ATOM 0 HE ARG A 36 -8.878 -9.669 3.205 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -11.983 -8.360 4.264 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -11.465 -8.151 5.940 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -8.250 -9.396 5.422 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -9.403 -8.724 6.580 1.00 0.00 H new ATOM 347 N GLY A 37 -8.777 -8.742 -0.596 1.00 0.00 N ATOM 348 CA GLY A 37 -7.482 -8.090 -0.396 1.00 0.00 C ATOM 349 C GLY A 37 -7.781 -6.634 -0.617 1.00 0.00 C ATOM 350 O GLY A 37 -7.993 -6.381 -1.799 1.00 0.00 O ATOM 0 H GLY A 37 -9.501 -8.371 0.019 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.092 -8.272 0.606 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.735 -8.457 -1.100 1.00 0.00 H new ATOM 352 N LYS A 38 -8.140 -5.993 0.523 1.00 0.00 N ATOM 353 CA LYS A 38 -8.430 -4.559 0.751 1.00 0.00 C ATOM 354 C LYS A 38 -7.676 -3.852 1.882 1.00 0.00 C ATOM 355 O LYS A 38 -7.858 -2.679 2.221 1.00 0.00 O ATOM 356 CB LYS A 38 -9.917 -4.215 0.649 1.00 0.00 C ATOM 357 CG LYS A 38 -10.080 -2.718 0.395 1.00 0.00 C ATOM 358 CD LYS A 38 -11.535 -2.366 0.341 1.00 0.00 C ATOM 359 CE LYS A 38 -11.574 -0.855 0.314 1.00 0.00 C ATOM 360 NZ LYS A 38 -12.982 -0.521 0.334 1.00 0.00 N ATOM 0 H LYS A 38 -8.243 -6.521 1.390 1.00 0.00 H new ATOM 0 HA LYS A 38 -7.957 -4.089 -0.111 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -10.378 -4.784 -0.159 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -10.430 -4.496 1.569 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -9.589 -2.150 1.185 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -9.596 -2.444 -0.542 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -12.010 -2.788 -0.544 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -12.068 -2.759 1.207 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -11.055 -0.431 1.173 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -11.087 -0.463 -0.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -13.138 0.358 -0.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -13.528 -1.291 -0.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -13.294 -0.390 1.317 1.00 0.00 H new ATOM 365 N VAL A 39 -6.780 -4.623 2.458 1.00 0.00 N ATOM 366 CA VAL A 39 -6.051 -4.157 3.637 1.00 0.00 C ATOM 367 C VAL A 39 -4.555 -4.197 3.354 1.00 0.00 C ATOM 368 O VAL A 39 -3.823 -5.126 3.695 1.00 0.00 O ATOM 369 CB VAL A 39 -6.439 -4.996 4.853 1.00 0.00 C ATOM 370 CG1 VAL A 39 -5.598 -4.621 6.080 1.00 0.00 C ATOM 371 CG2 VAL A 39 -7.929 -4.905 5.205 1.00 0.00 C ATOM 0 H VAL A 39 -6.535 -5.562 2.143 1.00 0.00 H new ATOM 0 HA VAL A 39 -6.316 -3.124 3.863 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.234 -6.029 4.571 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.898 -5.236 6.929 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.543 -4.791 5.864 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -5.754 -3.569 6.321 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -8.135 -5.525 6.078 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -8.188 -3.870 5.426 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -8.524 -5.256 4.362 1.00 0.00 H new ATOM 373 N VAL A 40 -4.154 -3.102 2.730 1.00 0.00 N ATOM 374 CA VAL A 40 -2.742 -2.903 2.430 1.00 0.00 C ATOM 375 C VAL A 40 -2.197 -1.838 3.400 1.00 0.00 C ATOM 376 O VAL A 40 -2.849 -1.467 4.389 1.00 0.00 O ATOM 377 CB VAL A 40 -2.572 -2.578 0.929 1.00 0.00 C ATOM 378 CG1 VAL A 40 -1.138 -2.646 0.465 1.00 0.00 C ATOM 379 CG2 VAL A 40 -3.083 -3.657 0.002 1.00 0.00 C ATOM 0 H VAL A 40 -4.771 -2.349 2.425 1.00 0.00 H new ATOM 0 HA VAL A 40 -2.148 -3.803 2.590 1.00 0.00 H new ATOM 0 HB VAL A 40 -3.073 -1.611 0.879 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.088 -2.407 -0.597 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -0.539 -1.929 1.027 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -0.749 -3.651 0.630 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.927 -3.352 -1.033 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.544 -4.585 0.192 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -4.147 -3.813 0.177 1.00 0.00 H new ATOM 381 N GLU A 41 -0.969 -1.456 3.184 1.00 0.00 N ATOM 382 CA GLU A 41 -0.227 -0.439 3.944 1.00 0.00 C ATOM 383 C GLU A 41 0.360 0.652 3.099 1.00 0.00 C ATOM 384 O GLU A 41 0.069 1.785 3.446 1.00 0.00 O ATOM 385 CB GLU A 41 0.958 -1.016 4.666 1.00 0.00 C ATOM 386 CG GLU A 41 0.487 -1.810 5.850 1.00 0.00 C ATOM 387 CD GLU A 41 -0.231 -1.065 6.932 1.00 0.00 C ATOM 388 OE1 GLU A 41 -1.461 -0.886 6.806 1.00 0.00 O ATOM 389 OE2 GLU A 41 0.522 -0.790 7.882 1.00 0.00 O ATOM 0 H GLU A 41 -0.410 -1.859 2.432 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.987 -0.047 4.619 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.532 -1.653 3.993 1.00 0.00 H new ATOM 0 HB3 GLU A 41 1.623 -0.216 4.993 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.173 -2.598 5.487 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.353 -2.300 6.295 1.00 0.00 H new ATOM 391 N LEU A 42 1.081 0.272 2.027 1.00 0.00 N ATOM 392 CA LEU A 42 1.506 1.211 0.973 1.00 0.00 C ATOM 393 C LEU A 42 1.120 2.667 1.171 1.00 0.00 C ATOM 394 O LEU A 42 0.096 3.157 0.794 1.00 0.00 O ATOM 395 CB LEU A 42 0.973 0.706 -0.348 1.00 0.00 C ATOM 396 CG LEU A 42 -0.485 0.477 -0.656 1.00 0.00 C ATOM 397 CD1 LEU A 42 -1.316 0.406 0.571 1.00 0.00 C ATOM 398 CD2 LEU A 42 -0.978 1.759 -1.157 1.00 0.00 C ATOM 0 H LEU A 42 1.384 -0.689 1.868 1.00 0.00 H new ATOM 0 HA LEU A 42 2.595 1.226 1.008 1.00 0.00 H new ATOM 0 HB2 LEU A 42 1.334 1.403 -1.104 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.472 -0.246 -0.529 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.548 -0.414 -1.281 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -2.358 0.240 0.296 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.971 -0.417 1.197 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.231 1.342 1.123 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -2.036 1.671 -1.403 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.846 2.524 -0.392 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -0.420 2.040 -2.050 1.00 0.00 H new ATOM 400 N GLY A 43 1.864 3.271 2.034 1.00 0.00 N ATOM 401 CA GLY A 43 1.519 4.453 2.805 1.00 0.00 C ATOM 402 C GLY A 43 2.552 5.524 2.687 1.00 0.00 C ATOM 403 O GLY A 43 2.355 6.589 3.248 1.00 0.00 O ATOM 0 H GLY A 43 2.804 2.938 2.247 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.558 4.839 2.465 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.400 4.179 3.853 1.00 0.00 H new ATOM 405 N CYS A 44 3.705 4.977 2.329 1.00 0.00 N ATOM 406 CA CYS A 44 5.043 5.480 2.571 1.00 0.00 C ATOM 407 C CYS A 44 5.127 5.988 3.991 1.00 0.00 C ATOM 408 O CYS A 44 4.203 5.940 4.797 1.00 0.00 O ATOM 409 CB CYS A 44 5.395 6.400 1.437 1.00 0.00 C ATOM 410 SG CYS A 44 6.506 7.825 1.557 1.00 0.00 S ATOM 0 H CYS A 44 3.726 4.094 1.818 1.00 0.00 H new ATOM 0 HA CYS A 44 5.833 4.729 2.548 1.00 0.00 H new ATOM 0 HB2 CYS A 44 5.808 5.764 0.654 1.00 0.00 H new ATOM 0 HB3 CYS A 44 4.448 6.790 1.064 1.00 0.00 H new ATOM 412 N ALA A 45 6.363 6.211 4.343 1.00 0.00 N ATOM 413 CA ALA A 45 6.651 6.544 5.736 1.00 0.00 C ATOM 414 C ALA A 45 8.047 7.143 5.839 1.00 0.00 C ATOM 415 O ALA A 45 8.759 6.773 6.763 1.00 0.00 O ATOM 416 CB ALA A 45 6.501 5.277 6.603 1.00 0.00 C ATOM 0 H ALA A 45 7.170 6.174 3.721 1.00 0.00 H new ATOM 0 HA ALA A 45 5.945 7.288 6.103 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.715 5.521 7.644 1.00 0.00 H new ATOM 0 HB2 ALA A 45 5.482 4.899 6.521 1.00 0.00 H new ATOM 0 HB3 ALA A 45 7.200 4.515 6.258 1.00 0.00 H new ATOM 418 N ALA A 46 8.433 7.935 4.826 1.00 0.00 N ATOM 419 CA ALA A 46 9.726 8.657 4.720 1.00 0.00 C ATOM 420 C ALA A 46 10.311 8.431 3.321 1.00 0.00 C ATOM 421 O ALA A 46 9.961 9.137 2.383 1.00 0.00 O ATOM 422 CB ALA A 46 10.808 8.348 5.785 1.00 0.00 C ATOM 0 H ALA A 46 7.831 8.102 4.020 1.00 0.00 H new ATOM 0 HA ALA A 46 9.465 9.698 4.912 1.00 0.00 H new ATOM 0 HB1 ALA A 46 11.697 8.946 5.584 1.00 0.00 H new ATOM 0 HB2 ALA A 46 10.423 8.591 6.776 1.00 0.00 H new ATOM 0 HB3 ALA A 46 11.066 7.290 5.745 1.00 0.00 H new ATOM 424 N THR A 47 11.147 7.404 3.195 1.00 0.00 N ATOM 425 CA THR A 47 11.815 7.069 1.925 1.00 0.00 C ATOM 426 C THR A 47 11.750 5.562 1.691 1.00 0.00 C ATOM 427 O THR A 47 12.786 4.937 1.536 1.00 0.00 O ATOM 428 CB THR A 47 13.271 7.593 1.933 1.00 0.00 C ATOM 429 OG1 THR A 47 13.224 9.016 1.978 1.00 0.00 O ATOM 430 CG2 THR A 47 14.138 7.218 0.721 1.00 0.00 C ATOM 0 H THR A 47 11.385 6.777 3.964 1.00 0.00 H new ATOM 0 HA THR A 47 11.299 7.557 1.098 1.00 0.00 H new ATOM 0 HB THR A 47 13.736 7.121 2.798 1.00 0.00 H new ATOM 0 HG1 THR A 47 14.136 9.373 1.986 1.00 0.00 H new ATOM 0 HG21 THR A 47 15.135 7.642 0.842 1.00 0.00 H new ATOM 0 HG22 THR A 47 14.211 6.133 0.648 1.00 0.00 H new ATOM 0 HG23 THR A 47 13.683 7.613 -0.188 1.00 0.00 H new ATOM 433 N CYS A 48 10.574 4.951 1.849 1.00 0.00 N ATOM 434 CA CYS A 48 10.416 3.495 1.603 1.00 0.00 C ATOM 435 C CYS A 48 11.619 2.740 2.196 1.00 0.00 C ATOM 436 O CYS A 48 12.598 2.452 1.500 1.00 0.00 O ATOM 437 CB CYS A 48 10.317 3.118 0.105 1.00 0.00 C ATOM 438 SG CYS A 48 9.685 1.412 -0.168 1.00 0.00 S ATOM 0 H CYS A 48 9.720 5.425 2.142 1.00 0.00 H new ATOM 0 HA CYS A 48 9.476 3.214 2.078 1.00 0.00 H new ATOM 0 HB2 CYS A 48 9.661 3.827 -0.400 1.00 0.00 H new ATOM 0 HB3 CYS A 48 11.301 3.212 -0.353 1.00 0.00 H new ATOM 440 N PRO A 49 11.605 2.545 3.518 1.00 0.00 N ATOM 441 CA PRO A 49 12.723 1.892 4.207 1.00 0.00 C ATOM 442 C PRO A 49 12.868 0.417 3.795 1.00 0.00 C ATOM 443 O PRO A 49 13.610 -0.316 4.438 1.00 0.00 O ATOM 444 CB PRO A 49 12.386 2.064 5.687 1.00 0.00 C ATOM 445 CG PRO A 49 10.856 2.094 5.726 1.00 0.00 C ATOM 446 CD PRO A 49 10.456 2.770 4.417 1.00 0.00 C ATOM 0 HA PRO A 49 13.690 2.328 3.955 1.00 0.00 H new ATOM 0 HB2 PRO A 49 12.783 1.243 6.283 1.00 0.00 H new ATOM 0 HB3 PRO A 49 12.812 2.984 6.088 1.00 0.00 H new ATOM 0 HG2 PRO A 49 10.441 1.089 5.797 1.00 0.00 H new ATOM 0 HG3 PRO A 49 10.491 2.651 6.589 1.00 0.00 H new ATOM 0 HD2 PRO A 49 9.543 2.337 4.010 1.00 0.00 H new ATOM 0 HD3 PRO A 49 10.267 3.834 4.561 1.00 0.00 H new ATOM 447 N SER A 50 12.027 -0.012 2.845 1.00 0.00 N ATOM 448 CA SER A 50 11.979 -1.379 2.292 1.00 0.00 C ATOM 449 C SER A 50 11.163 -2.272 3.208 1.00 0.00 C ATOM 450 O SER A 50 10.209 -2.877 2.731 1.00 0.00 O ATOM 451 CB SER A 50 13.343 -2.051 2.108 1.00 0.00 C ATOM 452 OG SER A 50 14.098 -1.311 1.155 1.00 0.00 O ATOM 0 H SER A 50 11.333 0.604 2.422 1.00 0.00 H new ATOM 0 HA SER A 50 11.535 -1.263 1.303 1.00 0.00 H new ATOM 0 HB2 SER A 50 13.874 -2.092 3.059 1.00 0.00 H new ATOM 0 HB3 SER A 50 13.214 -3.079 1.770 1.00 0.00 H new ATOM 0 HG SER A 50 14.974 -1.733 1.032 1.00 0.00 H new ATOM 455 N LYS A 51 11.425 -2.153 4.516 1.00 0.00 N ATOM 456 CA LYS A 51 10.769 -2.942 5.571 1.00 0.00 C ATOM 457 C LYS A 51 11.239 -4.397 5.472 1.00 0.00 C ATOM 458 O LYS A 51 12.435 -4.669 5.426 1.00 0.00 O ATOM 459 CB LYS A 51 9.248 -2.834 5.450 1.00 0.00 C ATOM 460 CG LYS A 51 8.794 -1.392 5.440 1.00 0.00 C ATOM 461 CD LYS A 51 7.318 -1.489 5.171 1.00 0.00 C ATOM 462 CE LYS A 51 6.552 -1.779 6.465 1.00 0.00 C ATOM 463 NZ LYS A 51 5.106 -1.673 6.193 1.00 0.00 N ATOM 0 H LYS A 51 12.112 -1.493 4.879 1.00 0.00 H new ATOM 0 HA LYS A 51 11.044 -2.552 6.551 1.00 0.00 H new ATOM 0 HB2 LYS A 51 8.919 -3.327 4.535 1.00 0.00 H new ATOM 0 HB3 LYS A 51 8.778 -3.359 6.281 1.00 0.00 H new ATOM 0 HG2 LYS A 51 8.997 -0.901 6.392 1.00 0.00 H new ATOM 0 HG3 LYS A 51 9.305 -0.816 4.669 1.00 0.00 H new ATOM 0 HD2 LYS A 51 6.961 -0.558 4.732 1.00 0.00 H new ATOM 0 HD3 LYS A 51 7.126 -2.278 4.444 1.00 0.00 H new ATOM 0 HE2 LYS A 51 6.795 -2.776 6.833 1.00 0.00 H new ATOM 0 HE3 LYS A 51 6.843 -1.073 7.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 4.577 -2.195 6.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 4.822 -0.673 6.209 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 4.898 -2.077 5.257 1.00 0.00 H new ATOM 468 N LYS A 52 10.281 -5.303 5.561 1.00 0.00 N ATOM 469 CA LYS A 52 10.523 -6.735 5.526 1.00 0.00 C ATOM 470 C LYS A 52 9.757 -7.395 4.379 1.00 0.00 C ATOM 471 O LYS A 52 8.985 -6.723 3.699 1.00 0.00 O ATOM 472 CB LYS A 52 10.082 -7.227 6.901 1.00 0.00 C ATOM 473 CG LYS A 52 11.157 -6.881 7.919 1.00 0.00 C ATOM 474 CD LYS A 52 10.816 -7.583 9.219 1.00 0.00 C ATOM 475 CE LYS A 52 11.741 -7.063 10.309 1.00 0.00 C ATOM 476 NZ LYS A 52 11.457 -7.771 11.558 1.00 0.00 N ATOM 0 H LYS A 52 9.295 -5.060 5.661 1.00 0.00 H new ATOM 0 HA LYS A 52 11.566 -6.987 5.335 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.136 -6.764 7.181 1.00 0.00 H new ATOM 0 HB3 LYS A 52 9.916 -8.304 6.880 1.00 0.00 H new ATOM 0 HG2 LYS A 52 12.137 -7.197 7.561 1.00 0.00 H new ATOM 0 HG3 LYS A 52 11.206 -5.803 8.070 1.00 0.00 H new ATOM 0 HD2 LYS A 52 9.775 -7.399 9.486 1.00 0.00 H new ATOM 0 HD3 LYS A 52 10.931 -8.661 9.108 1.00 0.00 H new ATOM 0 HE2 LYS A 52 12.782 -7.212 10.021 1.00 0.00 H new ATOM 0 HE3 LYS A 52 11.598 -5.991 10.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 12.087 -7.419 12.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 10.467 -7.607 11.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 11.615 -8.790 11.423 1.00 0.00 H new ATOM 481 N PRO A 53 9.991 -8.699 4.180 1.00 0.00 N ATOM 482 CA PRO A 53 9.306 -9.478 3.150 1.00 0.00 C ATOM 483 C PRO A 53 7.841 -9.658 3.554 1.00 0.00 C ATOM 484 O PRO A 53 6.999 -8.905 3.070 1.00 0.00 O ATOM 485 CB PRO A 53 10.118 -10.775 3.067 1.00 0.00 C ATOM 486 CG PRO A 53 10.668 -10.978 4.478 1.00 0.00 C ATOM 487 CD PRO A 53 10.958 -9.549 4.912 1.00 0.00 C ATOM 0 HA PRO A 53 9.262 -9.014 2.165 1.00 0.00 H new ATOM 0 HB2 PRO A 53 9.494 -11.614 2.761 1.00 0.00 H new ATOM 0 HB3 PRO A 53 10.923 -10.693 2.336 1.00 0.00 H new ATOM 0 HG2 PRO A 53 9.944 -11.464 5.132 1.00 0.00 H new ATOM 0 HG3 PRO A 53 11.566 -11.596 4.481 1.00 0.00 H new ATOM 0 HD2 PRO A 53 10.840 -9.436 5.990 1.00 0.00 H new ATOM 0 HD3 PRO A 53 11.984 -9.269 4.673 1.00 0.00 H new ATOM 488 N TYR A 54 7.611 -10.530 4.544 1.00 0.00 N ATOM 489 CA TYR A 54 6.282 -10.933 5.045 1.00 0.00 C ATOM 490 C TYR A 54 5.286 -10.980 3.875 1.00 0.00 C ATOM 491 O TYR A 54 5.721 -11.081 2.744 1.00 0.00 O ATOM 492 CB TYR A 54 5.889 -9.950 6.156 1.00 0.00 C ATOM 493 CG TYR A 54 4.510 -10.253 6.748 1.00 0.00 C ATOM 494 CD1 TYR A 54 4.328 -11.412 7.492 1.00 0.00 C ATOM 495 CD2 TYR A 54 3.421 -9.464 6.395 1.00 0.00 C ATOM 496 CE1 TYR A 54 3.056 -11.779 7.891 1.00 0.00 C ATOM 497 CE2 TYR A 54 2.142 -9.841 6.785 1.00 0.00 C ATOM 498 CZ TYR A 54 1.976 -10.996 7.526 1.00 0.00 C ATOM 499 OH TYR A 54 0.752 -11.310 7.982 1.00 0.00 O ATOM 0 H TYR A 54 8.372 -10.994 5.040 1.00 0.00 H new ATOM 0 HA TYR A 54 6.286 -11.936 5.473 1.00 0.00 H new ATOM 0 HB2 TYR A 54 6.636 -9.985 6.949 1.00 0.00 H new ATOM 0 HB3 TYR A 54 5.895 -8.936 5.757 1.00 0.00 H new ATOM 0 HD1 TYR A 54 5.177 -12.024 7.758 1.00 0.00 H new ATOM 0 HD2 TYR A 54 3.569 -8.562 5.820 1.00 0.00 H new ATOM 0 HE1 TYR A 54 2.907 -12.670 8.483 1.00 0.00 H new ATOM 0 HE2 TYR A 54 1.288 -9.239 6.513 1.00 0.00 H new ATOM 0 HH TYR A 54 0.503 -10.693 8.701 1.00 0.00 H new ATOM 506 N GLU A 55 3.991 -10.916 4.176 1.00 0.00 N ATOM 507 CA GLU A 55 2.891 -10.833 3.211 1.00 0.00 C ATOM 508 C GLU A 55 3.346 -10.253 1.861 1.00 0.00 C ATOM 509 O GLU A 55 3.953 -10.932 1.045 1.00 0.00 O ATOM 510 CB GLU A 55 1.774 -9.974 3.821 1.00 0.00 C ATOM 511 CG GLU A 55 0.418 -10.472 3.390 1.00 0.00 C ATOM 512 CD GLU A 55 0.371 -10.372 1.881 1.00 0.00 C ATOM 513 OE1 GLU A 55 0.043 -9.244 1.461 1.00 0.00 O ATOM 514 OE2 GLU A 55 0.723 -11.358 1.200 1.00 0.00 O ATOM 0 H GLU A 55 3.662 -10.921 5.142 1.00 0.00 H new ATOM 0 HA GLU A 55 2.526 -11.840 3.007 1.00 0.00 H new ATOM 0 HB2 GLU A 55 1.845 -9.996 4.908 1.00 0.00 H new ATOM 0 HB3 GLU A 55 1.899 -8.936 3.514 1.00 0.00 H new ATOM 0 HG2 GLU A 55 0.264 -11.501 3.714 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -0.374 -9.874 3.841 1.00 0.00 H new ATOM 516 N GLU A 56 2.979 -9.009 1.601 1.00 0.00 N ATOM 517 CA GLU A 56 3.330 -8.348 0.350 1.00 0.00 C ATOM 518 C GLU A 56 4.042 -7.066 0.704 1.00 0.00 C ATOM 519 O GLU A 56 3.732 -6.460 1.724 1.00 0.00 O ATOM 520 CB GLU A 56 2.076 -8.044 -0.466 1.00 0.00 C ATOM 521 CG GLU A 56 1.479 -9.330 -1.042 1.00 0.00 C ATOM 522 CD GLU A 56 2.380 -9.958 -2.091 1.00 0.00 C ATOM 523 OE1 GLU A 56 3.278 -10.735 -1.711 1.00 0.00 O ATOM 524 OE2 GLU A 56 2.156 -9.582 -3.259 1.00 0.00 O ATOM 0 H GLU A 56 2.435 -8.432 2.242 1.00 0.00 H new ATOM 0 HA GLU A 56 3.969 -8.992 -0.254 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.339 -7.545 0.163 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.321 -7.357 -1.276 1.00 0.00 H new ATOM 0 HG2 GLU A 56 1.310 -10.044 -0.236 1.00 0.00 H new ATOM 0 HG3 GLU A 56 0.507 -9.112 -1.484 1.00 0.00 H new ATOM 526 N VAL A 57 4.930 -6.677 -0.194 1.00 0.00 N ATOM 527 CA VAL A 57 5.776 -5.476 -0.035 1.00 0.00 C ATOM 528 C VAL A 57 6.234 -5.088 -1.447 1.00 0.00 C ATOM 529 O VAL A 57 5.905 -5.747 -2.431 1.00 0.00 O ATOM 530 CB VAL A 57 6.999 -5.772 0.871 1.00 0.00 C ATOM 531 CG1 VAL A 57 8.045 -4.662 1.031 1.00 0.00 C ATOM 532 CG2 VAL A 57 6.572 -5.988 2.307 1.00 0.00 C ATOM 0 H VAL A 57 5.096 -7.180 -1.066 1.00 0.00 H new ATOM 0 HA VAL A 57 5.222 -4.668 0.442 1.00 0.00 H new ATOM 0 HB VAL A 57 7.430 -6.628 0.351 1.00 0.00 H new ATOM 0 HG11 VAL A 57 8.842 -5.006 1.690 1.00 0.00 H new ATOM 0 HG12 VAL A 57 8.462 -4.412 0.056 1.00 0.00 H new ATOM 0 HG13 VAL A 57 7.575 -3.778 1.462 1.00 0.00 H new ATOM 0 HG21 VAL A 57 7.449 -6.194 2.920 1.00 0.00 H new ATOM 0 HG22 VAL A 57 6.073 -5.092 2.677 1.00 0.00 H new ATOM 0 HG23 VAL A 57 5.886 -6.834 2.359 1.00 0.00 H new ATOM 534 N THR A 58 6.932 -3.968 -1.497 1.00 0.00 N ATOM 535 CA THR A 58 7.583 -3.434 -2.711 1.00 0.00 C ATOM 536 C THR A 58 8.234 -2.089 -2.339 1.00 0.00 C ATOM 537 O THR A 58 8.339 -1.771 -1.164 1.00 0.00 O ATOM 538 CB THR A 58 6.516 -3.315 -3.802 1.00 0.00 C ATOM 539 OG1 THR A 58 6.994 -2.766 -5.022 1.00 0.00 O ATOM 540 CG2 THR A 58 5.461 -2.375 -3.319 1.00 0.00 C ATOM 0 H THR A 58 7.074 -3.377 -0.678 1.00 0.00 H new ATOM 0 HA THR A 58 8.369 -4.083 -3.097 1.00 0.00 H new ATOM 0 HB THR A 58 6.163 -4.328 -3.994 1.00 0.00 H new ATOM 0 HG1 THR A 58 6.487 -1.955 -5.237 1.00 0.00 H new ATOM 0 HG21 THR A 58 4.688 -2.273 -4.081 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.018 -2.765 -2.402 1.00 0.00 H new ATOM 0 HG23 THR A 58 5.906 -1.400 -3.121 1.00 0.00 H new ATOM 543 N CYS A 59 8.351 -1.231 -3.353 1.00 0.00 N ATOM 544 CA CYS A 59 8.984 0.091 -3.293 1.00 0.00 C ATOM 545 C CYS A 59 9.008 0.675 -4.705 1.00 0.00 C ATOM 546 O CYS A 59 9.722 0.207 -5.590 1.00 0.00 O ATOM 547 CB CYS A 59 10.427 -0.009 -2.774 1.00 0.00 C ATOM 548 SG CYS A 59 10.689 -0.188 -0.969 1.00 0.00 S ATOM 0 H CYS A 59 7.991 -1.447 -4.283 1.00 0.00 H new ATOM 0 HA CYS A 59 8.416 0.725 -2.612 1.00 0.00 H new ATOM 0 HB2 CYS A 59 10.899 -0.860 -3.265 1.00 0.00 H new ATOM 0 HB3 CYS A 59 10.961 0.883 -3.101 1.00 0.00 H new ATOM 550 N CYS A 60 8.138 1.649 -4.910 1.00 0.00 N ATOM 551 CA CYS A 60 8.097 2.345 -6.201 1.00 0.00 C ATOM 552 C CYS A 60 8.547 3.771 -5.986 1.00 0.00 C ATOM 553 O CYS A 60 9.114 4.046 -4.925 1.00 0.00 O ATOM 554 CB CYS A 60 6.687 2.272 -6.748 1.00 0.00 C ATOM 555 SG CYS A 60 6.318 0.486 -6.926 1.00 0.00 S ATOM 0 H CYS A 60 7.461 1.976 -4.221 1.00 0.00 H new ATOM 0 HA CYS A 60 8.763 1.881 -6.928 1.00 0.00 H new ATOM 0 HB2 CYS A 60 5.979 2.753 -6.073 1.00 0.00 H new ATOM 0 HB3 CYS A 60 6.612 2.785 -7.707 1.00 0.00 H new ATOM 557 N SER A 61 8.123 4.642 -6.913 1.00 0.00 N ATOM 558 CA SER A 61 8.566 6.040 -6.983 1.00 0.00 C ATOM 559 C SER A 61 8.554 6.673 -8.365 1.00 0.00 C ATOM 560 O SER A 61 9.466 7.377 -8.809 1.00 0.00 O ATOM 561 CB SER A 61 10.013 6.094 -6.590 1.00 0.00 C ATOM 562 OG SER A 61 11.030 5.447 -7.311 1.00 0.00 O ATOM 0 H SER A 61 7.456 4.392 -7.643 1.00 0.00 H new ATOM 0 HA SER A 61 7.865 6.575 -6.342 1.00 0.00 H new ATOM 0 HB2 SER A 61 10.284 7.149 -6.554 1.00 0.00 H new ATOM 0 HB3 SER A 61 10.070 5.716 -5.569 1.00 0.00 H new ATOM 0 HG SER A 61 11.076 5.818 -8.217 1.00 0.00 H new ATOM 565 N THR A 62 7.479 6.404 -9.063 1.00 0.00 N ATOM 566 CA THR A 62 7.372 6.888 -10.448 1.00 0.00 C ATOM 567 C THR A 62 5.999 7.502 -10.646 1.00 0.00 C ATOM 568 O THR A 62 5.391 7.214 -11.663 1.00 0.00 O ATOM 569 CB THR A 62 7.660 5.748 -11.458 1.00 0.00 C ATOM 570 OG1 THR A 62 9.023 5.374 -11.305 1.00 0.00 O ATOM 571 CG2 THR A 62 7.493 6.056 -12.956 1.00 0.00 C ATOM 0 H THR A 62 6.679 5.870 -8.723 1.00 0.00 H new ATOM 0 HA THR A 62 8.124 7.655 -10.633 1.00 0.00 H new ATOM 0 HB THR A 62 6.913 4.992 -11.217 1.00 0.00 H new ATOM 0 HG1 THR A 62 9.236 4.651 -11.931 1.00 0.00 H new ATOM 0 HG21 THR A 62 7.728 5.166 -13.539 1.00 0.00 H new ATOM 0 HG22 THR A 62 6.464 6.357 -13.153 1.00 0.00 H new ATOM 0 HG23 THR A 62 8.168 6.864 -13.239 1.00 0.00 H new ATOM 574 N ASP A 63 5.473 8.187 -9.622 1.00 0.00 N ATOM 575 CA ASP A 63 4.121 8.791 -9.635 1.00 0.00 C ATOM 576 C ASP A 63 3.193 7.959 -8.765 1.00 0.00 C ATOM 577 O ASP A 63 2.137 8.447 -8.421 1.00 0.00 O ATOM 578 CB ASP A 63 3.473 8.853 -11.026 1.00 0.00 C ATOM 579 CG ASP A 63 2.283 9.732 -11.214 1.00 0.00 C ATOM 580 OD1 ASP A 63 1.193 9.225 -10.883 1.00 0.00 O ATOM 581 OD2 ASP A 63 2.543 10.841 -11.717 1.00 0.00 O ATOM 0 H ASP A 63 5.975 8.343 -8.748 1.00 0.00 H new ATOM 0 HA ASP A 63 4.254 9.811 -9.273 1.00 0.00 H new ATOM 0 HB2 ASP A 63 4.237 9.172 -11.735 1.00 0.00 H new ATOM 0 HB3 ASP A 63 3.184 7.839 -11.304 1.00 0.00 H new ATOM 583 N LYS A 64 3.446 6.669 -8.620 1.00 0.00 N ATOM 584 CA LYS A 64 2.589 5.761 -7.842 1.00 0.00 C ATOM 585 C LYS A 64 3.055 4.343 -8.094 1.00 0.00 C ATOM 586 O LYS A 64 3.971 4.173 -8.894 1.00 0.00 O ATOM 587 CB LYS A 64 1.153 5.847 -8.331 1.00 0.00 C ATOM 588 CG LYS A 64 0.189 5.143 -7.410 1.00 0.00 C ATOM 589 CD LYS A 64 -1.108 5.541 -8.015 1.00 0.00 C ATOM 590 CE LYS A 64 -2.020 4.329 -7.840 1.00 0.00 C ATOM 591 NZ LYS A 64 -3.358 4.524 -7.739 1.00 0.00 N ATOM 0 H LYS A 64 4.255 6.210 -9.038 1.00 0.00 H new ATOM 0 HA LYS A 64 2.646 6.033 -6.788 1.00 0.00 H new ATOM 0 HB2 LYS A 64 0.865 6.894 -8.422 1.00 0.00 H new ATOM 0 HB3 LYS A 64 1.084 5.410 -9.327 1.00 0.00 H new ATOM 0 HG2 LYS A 64 0.331 4.062 -7.409 1.00 0.00 H new ATOM 0 HG3 LYS A 64 0.284 5.478 -6.377 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -1.521 6.419 -7.519 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -0.990 5.796 -9.068 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -1.847 3.662 -8.685 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -1.696 3.799 -6.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -3.700 4.127 -6.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -3.563 5.543 -7.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -3.838 4.052 -8.531 1.00 0.00 H new ATOM 596 N CYS A 65 2.512 3.441 -7.266 1.00 0.00 N ATOM 597 CA CYS A 65 2.654 1.986 -7.399 1.00 0.00 C ATOM 598 C CYS A 65 2.303 1.295 -6.094 1.00 0.00 C ATOM 599 O CYS A 65 3.118 0.693 -5.395 1.00 0.00 O ATOM 600 CB CYS A 65 4.093 1.732 -7.674 1.00 0.00 C ATOM 601 SG CYS A 65 4.659 0.068 -8.028 1.00 0.00 S ATOM 0 H CYS A 65 1.946 3.712 -6.462 1.00 0.00 H new ATOM 0 HA CYS A 65 1.998 1.611 -8.184 1.00 0.00 H new ATOM 0 HB2 CYS A 65 4.376 2.358 -8.520 1.00 0.00 H new ATOM 0 HB3 CYS A 65 4.656 2.089 -6.811 1.00 0.00 H new ATOM 603 N ASN A 66 1.108 1.655 -5.690 1.00 0.00 N ATOM 604 CA ASN A 66 0.527 1.092 -4.487 1.00 0.00 C ATOM 605 C ASN A 66 -0.991 1.101 -4.578 1.00 0.00 C ATOM 606 O ASN A 66 -1.656 1.595 -3.682 1.00 0.00 O ATOM 607 CB ASN A 66 1.191 1.868 -3.361 1.00 0.00 C ATOM 608 CG ASN A 66 0.796 3.314 -3.360 1.00 0.00 C ATOM 609 OD1 ASN A 66 -0.013 3.924 -2.676 1.00 0.00 O ATOM 610 ND2 ASN A 66 1.370 3.898 -4.334 1.00 0.00 N ATOM 0 H ASN A 66 0.518 2.333 -6.172 1.00 0.00 H new ATOM 0 HA ASN A 66 0.715 0.033 -4.313 1.00 0.00 H new ATOM 0 HB2 ASN A 66 0.922 1.419 -2.405 1.00 0.00 H new ATOM 0 HB3 ASN A 66 2.274 1.789 -3.457 1.00 0.00 H new ATOM 0 HD21 ASN A 66 1.155 4.873 -4.543 1.00 0.00 H new ATOM 0 HD22 ASN A 66 2.045 3.391 -4.906 1.00 0.00 H new ATOM 614 N PRO A 67 -1.542 0.626 -5.681 1.00 0.00 N ATOM 615 CA PRO A 67 -2.973 0.595 -5.921 1.00 0.00 C ATOM 616 C PRO A 67 -3.689 -0.342 -4.986 1.00 0.00 C ATOM 617 O PRO A 67 -3.255 -0.547 -3.863 1.00 0.00 O ATOM 618 CB PRO A 67 -3.184 0.536 -7.419 1.00 0.00 C ATOM 619 CG PRO A 67 -2.013 -0.345 -7.815 1.00 0.00 C ATOM 620 CD PRO A 67 -0.891 0.024 -6.855 1.00 0.00 C ATOM 0 HA PRO A 67 -3.500 1.505 -5.633 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -4.145 0.097 -7.688 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -3.141 1.520 -7.885 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -2.270 -1.401 -7.733 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -1.720 -0.168 -8.850 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -0.314 -0.857 -6.572 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -0.196 0.725 -7.318 1.00 0.00 H new ATOM 621 N HIS A 68 -4.877 -0.729 -5.461 1.00 0.00 N ATOM 622 CA HIS A 68 -5.667 -1.725 -4.764 1.00 0.00 C ATOM 623 C HIS A 68 -7.007 -1.896 -5.475 1.00 0.00 C ATOM 624 O HIS A 68 -7.740 -0.920 -5.619 1.00 0.00 O ATOM 625 CB HIS A 68 -5.864 -1.244 -3.339 1.00 0.00 C ATOM 626 CG HIS A 68 -6.582 -2.272 -2.562 1.00 0.00 C ATOM 627 ND1 HIS A 68 -7.854 -2.191 -2.237 1.00 0.00 N flip ATOM 628 CD2 HIS A 68 -6.053 -3.422 -2.225 1.00 0.00 C flip ATOM 629 CE1 HIS A 68 -8.183 -3.325 -1.731 1.00 0.00 C flip ATOM 630 NE2 HIS A 68 -7.058 -3.998 -1.716 1.00 0.00 N flip ATOM 0 H HIS A 68 -5.301 -0.368 -6.315 1.00 0.00 H new ATOM 0 HA HIS A 68 -5.165 -2.693 -4.756 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -4.898 -1.035 -2.879 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -6.428 -0.311 -3.334 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -5.041 -3.779 -2.347 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -9.158 -3.648 -1.396 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -6.996 -4.934 -1.316 1.00 0.00 H new ATOM 633 N PRO A 69 -7.259 -3.126 -5.937 1.00 0.00 N ATOM 634 CA PRO A 69 -8.506 -3.463 -6.634 1.00 0.00 C ATOM 635 C PRO A 69 -9.654 -3.519 -5.627 1.00 0.00 C ATOM 636 O PRO A 69 -9.446 -3.104 -4.493 1.00 0.00 O ATOM 637 CB PRO A 69 -8.198 -4.821 -7.264 1.00 0.00 C ATOM 638 CG PRO A 69 -7.199 -5.473 -6.307 1.00 0.00 C ATOM 639 CD PRO A 69 -6.378 -4.302 -5.777 1.00 0.00 C ATOM 0 HA PRO A 69 -8.818 -2.738 -7.386 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -9.100 -5.424 -7.367 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -7.775 -4.708 -8.262 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -7.706 -6.002 -5.500 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -6.571 -6.201 -6.821 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -6.102 -4.452 -4.733 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -5.451 -4.182 -6.338 1.00 0.00 H new ATOM 640 N LYS A 70 -10.794 -4.069 -6.036 1.00 0.00 N ATOM 641 CA LYS A 70 -11.982 -4.263 -5.185 1.00 0.00 C ATOM 642 C LYS A 70 -12.385 -2.915 -4.576 1.00 0.00 C ATOM 643 O LYS A 70 -13.131 -2.157 -5.196 1.00 0.00 O ATOM 644 CB LYS A 70 -11.709 -5.325 -4.112 1.00 0.00 C ATOM 645 CG LYS A 70 -12.994 -5.635 -3.352 1.00 0.00 C ATOM 646 CD LYS A 70 -12.683 -6.518 -2.154 1.00 0.00 C ATOM 647 CE LYS A 70 -13.981 -6.856 -1.434 1.00 0.00 C ATOM 648 NZ LYS A 70 -13.679 -7.614 -0.217 1.00 0.00 N ATOM 0 H LYS A 70 -10.929 -4.403 -6.990 1.00 0.00 H new ATOM 0 HA LYS A 70 -12.815 -4.631 -5.785 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -11.322 -6.232 -4.576 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -10.944 -4.969 -3.422 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -13.464 -4.709 -3.021 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -13.705 -6.136 -4.010 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -12.185 -7.431 -2.479 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -12.000 -6.006 -1.477 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -14.519 -5.942 -1.182 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -14.631 -7.439 -2.087 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -14.464 -7.515 0.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -13.553 -8.618 -0.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -12.805 -7.248 0.212 1.00 0.00 H new ATOM 653 N GLN A 71 -11.800 -2.604 -3.425 1.00 0.00 N ATOM 654 CA GLN A 71 -12.009 -1.310 -2.786 1.00 0.00 C ATOM 655 C GLN A 71 -13.483 -1.226 -2.394 1.00 0.00 C ATOM 656 O GLN A 71 -14.133 -2.242 -2.127 1.00 0.00 O ATOM 657 CB GLN A 71 -11.571 -0.138 -3.682 1.00 0.00 C ATOM 658 CG GLN A 71 -10.059 -0.054 -3.841 1.00 0.00 C ATOM 659 CD GLN A 71 -9.355 0.404 -2.563 1.00 0.00 C ATOM 660 OE1 GLN A 71 -8.060 0.542 -2.648 1.00 0.00 O flip ATOM 661 NE2 GLN A 71 -9.918 0.678 -1.517 1.00 0.00 N flip ATOM 0 H GLN A 71 -11.177 -3.230 -2.915 1.00 0.00 H new ATOM 0 HA GLN A 71 -11.384 -1.228 -1.897 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -12.030 -0.246 -4.665 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -11.940 0.796 -3.258 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -9.674 -1.031 -4.133 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -9.821 0.637 -4.650 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -10.930 0.574 -1.440 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -9.377 1.012 -0.719 1.00 0.00 H new ATOM 665 N ARG A 72 -13.896 -0.005 -2.118 1.00 0.00 N ATOM 666 CA ARG A 72 -15.283 0.265 -1.742 1.00 0.00 C ATOM 667 C ARG A 72 -15.669 1.602 -2.330 1.00 0.00 C ATOM 668 O ARG A 72 -15.066 2.626 -1.994 1.00 0.00 O ATOM 669 CB ARG A 72 -15.533 0.396 -0.247 1.00 0.00 C ATOM 670 CG ARG A 72 -16.867 -0.183 0.189 1.00 0.00 C ATOM 671 CD ARG A 72 -16.972 -0.087 1.707 1.00 0.00 C ATOM 672 NE ARG A 72 -15.893 -0.830 2.388 1.00 0.00 N ATOM 673 CZ ARG A 72 -15.273 -0.433 3.499 1.00 0.00 C ATOM 674 NH1 ARG A 72 -15.611 0.694 4.116 1.00 0.00 N ATOM 675 NH2 ARG A 72 -14.318 -1.190 4.018 1.00 0.00 N ATOM 0 H ARG A 72 -13.297 0.820 -2.145 1.00 0.00 H new ATOM 0 HA ARG A 72 -15.856 -0.587 -2.107 1.00 0.00 H new ATOM 0 HB2 ARG A 72 -14.732 -0.107 0.294 1.00 0.00 H new ATOM 0 HB3 ARG A 72 -15.493 1.449 0.031 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -17.686 0.361 -0.281 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -16.950 -1.222 -0.130 1.00 0.00 H new ATOM 0 HD2 ARG A 72 -16.935 0.960 2.007 1.00 0.00 H new ATOM 0 HD3 ARG A 72 -17.938 -0.477 2.028 1.00 0.00 H new ATOM 0 HE ARG A 72 -15.599 -1.716 1.976 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -16.360 1.276 3.741 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -15.122 0.977 4.965 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -14.062 -2.069 3.568 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -13.838 -0.894 4.868 1.00 0.00 H new ATOM 682 N PRO A 73 -16.766 1.561 -3.086 1.00 0.00 N ATOM 683 CA PRO A 73 -17.347 2.762 -3.692 1.00 0.00 C ATOM 684 C PRO A 73 -18.105 3.618 -2.655 1.00 0.00 C ATOM 685 O PRO A 73 -19.182 4.136 -2.929 1.00 0.00 O ATOM 686 CB PRO A 73 -18.230 2.181 -4.801 1.00 0.00 C ATOM 687 CG PRO A 73 -18.707 0.837 -4.250 1.00 0.00 C ATOM 688 CD PRO A 73 -17.511 0.335 -3.453 1.00 0.00 C ATOM 0 HA PRO A 73 -16.614 3.466 -4.087 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -19.070 2.839 -5.024 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -17.670 2.053 -5.728 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -19.589 0.952 -3.620 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -18.974 0.147 -5.050 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -17.828 -0.216 -2.568 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -16.895 -0.341 -4.046 1.00 0.00 H new ATOM 689 N GLY A 74 -17.505 3.745 -1.464 1.00 0.00 N ATOM 690 CA GLY A 74 -18.117 4.457 -0.321 1.00 0.00 C ATOM 691 C GLY A 74 -17.489 4.061 1.023 1.00 0.00 C ATOM 692 O GLY A 74 -16.645 4.842 1.512 1.00 0.00 O ATOM 693 OXT GLY A 74 -17.850 2.970 1.511 1.00 99.99 O ATOM 0 H GLY A 74 -16.583 3.360 -1.260 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -18.008 5.532 -0.466 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -19.186 4.245 -0.295 1.00 0.00 H new