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 : no HE2:sc= -19.8! C(o=-28!,f=-30!) USER MOD Set 1.2: A 71 GLN :FLIP amide:sc= -8.24! C(o=-31!,f=-28!) USER MOD Single : A 4 HIS : no HD1:sc= -9.64! C(o=-9.6!,f=-12!) USER MOD Single : A 5 THR OG1 : rot -9:sc= 0.416 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 9:sc= 0.743 USER MOD Single : A 15 THR OG1 : rot 9:sc= 1.44 USER MOD Single : A 24 TYR OH : rot -50:sc= -4.45! USER MOD Single : A 26 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.0652) USER MOD Single : A 27 MET CE :methyl -155:sc= -0.392 (180deg=-2.21!) USER MOD Single : A 34 SER OG : rot 26:sc= 0.161 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -117:sc= 1.33 (180deg=-0.805) 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 51 LYS NZ :NH3+ -153:sc= -0.177 (180deg=-0.472) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 54 TYR OH : rot 136:sc= 0.774 USER MOD Single : A 58 THR OG1 : rot 32:sc= 0.877 USER MOD Single : A 61 SER OG : rot 61:sc= 0.00908 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ -131:sc= -1.53! (180deg=-3.16!) USER MOD Single : A 66 ASN :FLIP amide:sc= -13.6! C(o=-16!,f=-14!) USER MOD Single : A 70 LYS NZ :NH3+ 161:sc= -8.26! (180deg=-8.53!) USER MOD ----------------------------------------------------------------- ATOM 12 N VAL A 2 3.964 11.562 -4.937 1.00 0.00 N ATOM 13 CA VAL A 2 4.508 10.243 -5.260 1.00 0.00 C ATOM 14 C VAL A 2 3.302 9.329 -5.442 1.00 0.00 C ATOM 15 O VAL A 2 2.527 9.653 -6.293 1.00 0.00 O ATOM 16 CB VAL A 2 5.302 9.560 -4.157 1.00 0.00 C ATOM 17 CG1 VAL A 2 5.846 8.330 -4.901 1.00 0.00 C ATOM 18 CG2 VAL A 2 6.058 10.463 -3.179 1.00 0.00 C ATOM 0 HA VAL A 2 5.170 10.395 -6.113 1.00 0.00 H new ATOM 0 HB VAL A 2 4.794 9.188 -3.267 1.00 0.00 H new ATOM 0 HG11 VAL A 2 6.450 7.730 -4.220 1.00 0.00 H new ATOM 0 HG12 VAL A 2 5.014 7.731 -5.271 1.00 0.00 H new ATOM 0 HG13 VAL A 2 6.461 8.655 -5.740 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.580 9.848 -2.446 1.00 0.00 H new ATOM 0 HG22 VAL A 2 6.781 11.068 -3.727 1.00 0.00 H new ATOM 0 HG23 VAL A 2 5.352 11.117 -2.667 1.00 0.00 H new ATOM 20 N CYS A 3 3.096 8.311 -4.641 1.00 0.00 N ATOM 21 CA CYS A 3 2.118 7.277 -4.878 1.00 0.00 C ATOM 22 C CYS A 3 0.790 7.923 -4.755 1.00 0.00 C ATOM 23 O CYS A 3 0.618 8.778 -3.857 1.00 0.00 O ATOM 24 CB CYS A 3 2.313 6.312 -3.761 1.00 0.00 C ATOM 25 SG CYS A 3 2.028 6.813 -2.038 1.00 0.00 S ATOM 0 H CYS A 3 3.622 8.176 -3.778 1.00 0.00 H new ATOM 0 HA CYS A 3 2.203 6.787 -5.848 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.664 5.459 -3.958 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.340 5.952 -3.824 1.00 0.00 H new ATOM 27 N HIS A 4 -0.154 7.447 -5.435 1.00 0.00 N ATOM 28 CA HIS A 4 -1.478 8.052 -5.521 1.00 0.00 C ATOM 29 C HIS A 4 -2.483 6.919 -5.590 1.00 0.00 C ATOM 30 O HIS A 4 -3.140 6.622 -6.596 1.00 0.00 O ATOM 31 CB HIS A 4 -1.684 9.034 -6.687 1.00 0.00 C ATOM 32 CG HIS A 4 -0.613 10.080 -6.994 1.00 0.00 C ATOM 33 ND1 HIS A 4 0.295 10.057 -7.959 1.00 0.00 N ATOM 34 CD2 HIS A 4 -0.497 11.252 -6.397 1.00 0.00 C ATOM 35 CE1 HIS A 4 0.986 11.194 -7.947 1.00 0.00 C ATOM 36 NE2 HIS A 4 0.488 11.926 -6.961 1.00 0.00 N ATOM 0 H HIS A 4 -0.064 6.592 -5.984 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.610 8.675 -4.636 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -1.829 8.441 -7.590 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.617 9.567 -6.503 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -1.109 11.603 -5.579 1.00 0.00 H new ATOM 0 HE1 HIS A 4 1.794 11.467 -8.610 1.00 0.00 H new ATOM 0 HE2 HIS A 4 0.811 12.853 -6.685 1.00 0.00 H new ATOM 39 N THR A 5 -2.426 6.186 -4.503 1.00 0.00 N ATOM 40 CA THR A 5 -3.358 5.085 -4.288 1.00 0.00 C ATOM 41 C THR A 5 -3.714 4.959 -2.833 1.00 0.00 C ATOM 42 O THR A 5 -4.542 5.763 -2.377 1.00 0.00 O ATOM 43 CB THR A 5 -2.892 3.753 -4.867 1.00 0.00 C ATOM 44 OG1 THR A 5 -2.555 3.812 -6.252 1.00 0.00 O ATOM 45 CG2 THR A 5 -4.141 2.884 -4.667 1.00 0.00 C ATOM 0 H THR A 5 -1.750 6.325 -3.752 1.00 0.00 H new ATOM 0 HA THR A 5 -4.257 5.342 -4.848 1.00 0.00 H new ATOM 0 HB THR A 5 -1.980 3.393 -4.391 1.00 0.00 H new ATOM 0 HG1 THR A 5 -2.825 4.680 -6.618 1.00 0.00 H new ATOM 0 HG21 THR A 5 -3.950 1.879 -5.044 1.00 0.00 H new ATOM 0 HG22 THR A 5 -4.383 2.833 -3.605 1.00 0.00 H new ATOM 0 HG23 THR A 5 -4.979 3.321 -5.209 1.00 0.00 H new ATOM 48 N THR A 6 -3.258 3.894 -2.151 1.00 0.00 N ATOM 49 CA THR A 6 -3.689 3.650 -0.801 1.00 0.00 C ATOM 50 C THR A 6 -2.640 4.429 -0.024 1.00 0.00 C ATOM 51 O THR A 6 -2.285 5.543 -0.573 1.00 0.00 O ATOM 52 CB THR A 6 -3.761 2.132 -0.404 1.00 0.00 C ATOM 53 OG1 THR A 6 -4.403 1.239 -1.295 1.00 0.00 O ATOM 54 CG2 THR A 6 -4.037 1.728 1.034 1.00 0.00 C ATOM 0 H THR A 6 -2.601 3.208 -2.523 1.00 0.00 H new ATOM 0 HA THR A 6 -4.717 3.960 -0.611 1.00 0.00 H new ATOM 0 HB THR A 6 -2.685 2.005 -0.522 1.00 0.00 H new ATOM 0 HG1 THR A 6 -4.237 0.316 -1.010 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.049 0.641 1.111 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.257 2.129 1.681 1.00 0.00 H new ATOM 0 HG23 THR A 6 -5.004 2.124 1.344 1.00 0.00 H new ATOM 57 N ALA A 7 -2.321 4.106 1.161 1.00 0.00 N ATOM 58 CA ALA A 7 -1.455 4.827 2.136 1.00 0.00 C ATOM 59 C ALA A 7 -2.153 5.156 3.432 1.00 0.00 C ATOM 60 O ALA A 7 -2.472 6.331 3.613 1.00 0.00 O ATOM 61 CB ALA A 7 -0.763 6.110 1.568 1.00 0.00 C ATOM 0 H ALA A 7 -2.675 3.239 1.565 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.668 4.102 2.343 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.153 6.569 2.346 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -0.129 5.838 0.724 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.523 6.818 1.238 1.00 0.00 H new ATOM 63 N THR A 8 -2.536 4.147 4.229 1.00 0.00 N ATOM 64 CA THR A 8 -3.381 4.396 5.432 1.00 0.00 C ATOM 65 C THR A 8 -4.831 4.483 4.965 1.00 0.00 C ATOM 66 O THR A 8 -5.347 5.636 4.870 1.00 0.00 O ATOM 67 CB THR A 8 -2.989 5.720 6.134 1.00 0.00 C ATOM 68 OG1 THR A 8 -1.654 5.617 6.586 1.00 0.00 O ATOM 69 CG2 THR A 8 -3.885 6.298 7.236 1.00 0.00 C ATOM 0 H THR A 8 -2.287 3.169 4.078 1.00 0.00 H new ATOM 0 HA THR A 8 -3.239 3.587 6.149 1.00 0.00 H new ATOM 0 HB THR A 8 -3.133 6.460 5.347 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.394 6.451 7.031 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.451 7.226 7.609 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.877 6.499 6.831 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.965 5.581 8.053 1.00 0.00 H new ATOM 72 N SER A 9 -5.380 3.390 4.502 1.00 0.00 N ATOM 73 CA SER A 9 -6.816 3.241 4.100 1.00 0.00 C ATOM 74 C SER A 9 -7.066 3.394 2.574 1.00 0.00 C ATOM 75 O SER A 9 -6.224 2.966 1.822 1.00 0.00 O ATOM 76 CB SER A 9 -7.641 4.220 4.943 1.00 0.00 C ATOM 77 OG SER A 9 -7.778 4.054 6.325 1.00 0.00 O ATOM 0 H SER A 9 -4.847 2.529 4.378 1.00 0.00 H new ATOM 0 HA SER A 9 -7.133 2.218 4.300 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.218 5.212 4.783 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.647 4.231 4.523 1.00 0.00 H new ATOM 0 HG SER A 9 -8.336 4.774 6.687 1.00 0.00 H new ATOM 80 N PRO A 10 -8.175 3.946 2.025 1.00 0.00 N ATOM 81 CA PRO A 10 -8.327 4.154 0.575 1.00 0.00 C ATOM 82 C PRO A 10 -7.469 5.298 0.035 1.00 0.00 C ATOM 83 O PRO A 10 -7.173 5.330 -1.161 1.00 0.00 O ATOM 84 CB PRO A 10 -9.823 4.448 0.413 1.00 0.00 C ATOM 85 CG PRO A 10 -10.204 5.178 1.692 1.00 0.00 C ATOM 86 CD PRO A 10 -9.477 4.259 2.640 1.00 0.00 C ATOM 0 HA PRO A 10 -7.990 3.288 0.005 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.015 5.062 -0.467 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -10.398 3.530 0.293 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.843 6.206 1.726 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -11.280 5.212 1.865 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.340 4.736 3.610 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -10.051 3.349 2.811 1.00 0.00 H new ATOM 87 N ILE A 11 -7.189 6.287 0.890 1.00 0.00 N ATOM 88 CA ILE A 11 -6.359 7.465 0.535 1.00 0.00 C ATOM 89 C ILE A 11 -7.092 8.136 -0.585 1.00 0.00 C ATOM 90 O ILE A 11 -8.312 7.917 -0.746 1.00 0.00 O ATOM 91 CB ILE A 11 -4.907 7.035 0.161 1.00 0.00 C ATOM 92 CG1 ILE A 11 -4.260 6.728 1.466 1.00 0.00 C ATOM 93 CG2 ILE A 11 -3.877 8.013 -0.416 1.00 0.00 C ATOM 94 CD1 ILE A 11 -4.796 5.442 2.037 1.00 0.00 C ATOM 0 H ILE A 11 -7.528 6.302 1.852 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.228 8.156 1.368 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.091 6.293 -0.616 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.181 6.651 1.333 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.437 7.544 2.166 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.939 7.488 -0.598 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.251 8.423 -1.354 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.708 8.824 0.293 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.310 5.237 2.991 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -5.871 5.532 2.190 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.596 4.625 1.344 1.00 0.00 H new ATOM 96 N SER A 12 -6.381 8.898 -1.365 1.00 0.00 N ATOM 97 CA SER A 12 -6.865 9.608 -2.525 1.00 0.00 C ATOM 98 C SER A 12 -5.717 10.230 -3.303 1.00 0.00 C ATOM 99 O SER A 12 -5.856 11.368 -3.712 1.00 0.00 O ATOM 100 CB SER A 12 -7.785 10.736 -2.036 1.00 0.00 C ATOM 101 OG SER A 12 -9.012 10.149 -1.635 1.00 0.00 O ATOM 0 H SER A 12 -5.386 9.053 -1.202 1.00 0.00 H new ATOM 0 HA SER A 12 -7.391 8.911 -3.177 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.326 11.270 -1.204 1.00 0.00 H new ATOM 0 HB3 SER A 12 -7.951 11.465 -2.829 1.00 0.00 H new ATOM 0 HG SER A 12 -8.923 9.173 -1.634 1.00 0.00 H new ATOM 104 N ALA A 13 -4.557 9.551 -3.323 1.00 0.00 N ATOM 105 CA ALA A 13 -3.373 10.048 -4.031 1.00 0.00 C ATOM 106 C ALA A 13 -2.315 10.504 -3.060 1.00 0.00 C ATOM 107 O ALA A 13 -1.181 10.352 -3.416 1.00 0.00 O ATOM 108 CB ALA A 13 -3.523 11.176 -5.075 1.00 0.00 C ATOM 0 H ALA A 13 -4.418 8.655 -2.855 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.114 9.160 -4.608 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.546 11.415 -5.496 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.191 10.848 -5.871 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.938 12.063 -4.596 1.00 0.00 H new ATOM 110 N VAL A 14 -2.767 11.072 -1.905 1.00 0.00 N ATOM 111 CA VAL A 14 -1.930 11.559 -0.790 1.00 0.00 C ATOM 112 C VAL A 14 -0.470 11.639 -1.195 1.00 0.00 C ATOM 113 O VAL A 14 -0.043 12.618 -1.580 1.00 0.00 O ATOM 114 CB VAL A 14 -2.139 10.794 0.524 1.00 0.00 C ATOM 115 CG1 VAL A 14 -1.092 11.091 1.615 1.00 0.00 C ATOM 116 CG2 VAL A 14 -3.497 11.168 1.105 1.00 0.00 C ATOM 0 H VAL A 14 -3.763 11.204 -1.727 1.00 0.00 H new ATOM 0 HA VAL A 14 -2.269 12.572 -0.573 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.054 9.740 0.262 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.320 10.507 2.506 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.100 10.824 1.250 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.115 12.152 1.862 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -3.654 10.629 2.039 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.528 12.241 1.295 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -4.282 10.902 0.396 1.00 0.00 H new ATOM 118 N THR A 15 0.119 10.326 -1.120 1.00 0.00 N ATOM 119 CA THR A 15 1.447 10.048 -1.551 1.00 0.00 C ATOM 120 C THR A 15 2.272 9.895 -0.259 1.00 0.00 C ATOM 121 O THR A 15 3.398 10.252 -0.167 1.00 0.00 O ATOM 122 CB THR A 15 1.941 11.185 -2.429 1.00 0.00 C ATOM 123 OG1 THR A 15 1.462 11.160 -3.759 1.00 0.00 O ATOM 124 CG2 THR A 15 3.325 11.647 -2.266 1.00 0.00 C ATOM 0 H THR A 15 -0.374 9.511 -0.755 1.00 0.00 H new ATOM 0 HA THR A 15 1.524 9.144 -2.154 1.00 0.00 H new ATOM 0 HB THR A 15 1.424 12.023 -1.962 1.00 0.00 H new ATOM 0 HG1 THR A 15 0.765 10.476 -3.843 1.00 0.00 H new ATOM 0 HG21 THR A 15 3.521 12.461 -2.964 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.473 12.000 -1.245 1.00 0.00 H new ATOM 0 HG23 THR A 15 4.010 10.823 -2.468 1.00 0.00 H new ATOM 127 N CYS A 16 1.620 9.406 0.785 1.00 0.00 N ATOM 128 CA CYS A 16 2.402 9.164 2.014 1.00 0.00 C ATOM 129 C CYS A 16 2.885 10.541 2.575 1.00 0.00 C ATOM 130 O CYS A 16 2.352 11.563 2.264 1.00 0.00 O ATOM 131 CB CYS A 16 3.499 8.212 1.530 1.00 0.00 C ATOM 132 SG CYS A 16 5.186 8.858 1.043 1.00 0.00 S ATOM 0 H CYS A 16 0.626 9.179 0.824 1.00 0.00 H new ATOM 0 HA CYS A 16 1.874 8.714 2.855 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.654 7.476 2.319 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.101 7.677 0.668 1.00 0.00 H new ATOM 174 N LEU A 22 8.436 8.692 -4.155 1.00 0.00 N ATOM 175 CA LEU A 22 8.453 7.328 -3.522 1.00 0.00 C ATOM 176 C LEU A 22 7.344 7.112 -2.497 1.00 0.00 C ATOM 177 O LEU A 22 6.753 8.050 -1.930 1.00 0.00 O ATOM 178 CB LEU A 22 9.792 7.089 -2.838 1.00 0.00 C ATOM 179 CG LEU A 22 10.995 7.200 -3.790 1.00 0.00 C ATOM 180 CD1 LEU A 22 11.306 8.407 -4.694 1.00 0.00 C ATOM 181 CD2 LEU A 22 12.266 6.909 -3.043 1.00 0.00 C ATOM 0 HA LEU A 22 8.289 6.621 -4.335 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.911 7.809 -2.029 1.00 0.00 H new ATOM 0 HB3 LEU A 22 9.788 6.098 -2.385 1.00 0.00 H new ATOM 0 HG LEU A 22 10.627 6.482 -4.523 1.00 0.00 H new ATOM 0 HD11 LEU A 22 12.217 8.213 -5.260 1.00 0.00 H new ATOM 0 HD12 LEU A 22 10.478 8.568 -5.384 1.00 0.00 H new ATOM 0 HD13 LEU A 22 11.443 9.296 -4.079 1.00 0.00 H new ATOM 0 HD21 LEU A 22 13.114 6.989 -3.723 1.00 0.00 H new ATOM 0 HD22 LEU A 22 12.383 7.626 -2.231 1.00 0.00 H new ATOM 0 HD23 LEU A 22 12.224 5.900 -2.633 1.00 0.00 H new ATOM 183 N CYS A 23 6.985 5.876 -2.300 1.00 0.00 N ATOM 184 CA CYS A 23 5.920 5.499 -1.369 1.00 0.00 C ATOM 185 C CYS A 23 5.996 4.031 -1.045 1.00 0.00 C ATOM 186 O CYS A 23 5.753 3.179 -1.893 1.00 0.00 O ATOM 187 CB CYS A 23 4.543 5.722 -1.938 1.00 0.00 C ATOM 188 SG CYS A 23 3.947 7.438 -1.914 1.00 0.00 S ATOM 0 H CYS A 23 7.416 5.084 -2.776 1.00 0.00 H new ATOM 0 HA CYS A 23 6.070 6.126 -0.490 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.535 5.369 -2.969 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.837 5.104 -1.384 1.00 0.00 H new ATOM 190 N TYR A 24 6.366 3.786 0.202 1.00 0.00 N ATOM 191 CA TYR A 24 6.474 2.403 0.674 1.00 0.00 C ATOM 192 C TYR A 24 5.245 1.562 0.389 1.00 0.00 C ATOM 193 O TYR A 24 4.082 1.990 0.619 1.00 0.00 O ATOM 194 CB TYR A 24 7.032 2.429 2.110 1.00 0.00 C ATOM 195 CG TYR A 24 6.043 2.140 3.228 1.00 0.00 C ATOM 196 CD1 TYR A 24 4.721 2.327 3.026 1.00 0.00 C ATOM 197 CD2 TYR A 24 6.392 1.468 4.303 1.00 0.00 C ATOM 198 CE1 TYR A 24 3.695 1.739 3.717 1.00 0.00 C ATOM 199 CE2 TYR A 24 5.331 0.944 5.124 1.00 0.00 C ATOM 200 CZ TYR A 24 4.047 1.025 4.801 1.00 0.00 C ATOM 201 OH TYR A 24 3.104 0.583 5.667 1.00 0.00 O ATOM 0 H TYR A 24 6.592 4.501 0.894 1.00 0.00 H new ATOM 0 HA TYR A 24 7.199 1.839 0.088 1.00 0.00 H new ATOM 0 HB2 TYR A 24 7.842 1.702 2.174 1.00 0.00 H new ATOM 0 HB3 TYR A 24 7.470 3.411 2.288 1.00 0.00 H new ATOM 0 HD1 TYR A 24 4.444 3.011 2.238 1.00 0.00 H new ATOM 0 HD2 TYR A 24 7.430 1.315 4.559 1.00 0.00 H new ATOM 0 HE1 TYR A 24 2.665 1.843 3.410 1.00 0.00 H new ATOM 0 HE2 TYR A 24 5.595 0.459 6.052 1.00 0.00 H new ATOM 0 HH TYR A 24 2.517 1.326 5.918 1.00 0.00 H new ATOM 208 N ARG A 25 5.346 0.518 -0.339 1.00 0.00 N ATOM 209 CA ARG A 25 4.146 -0.293 -0.481 1.00 0.00 C ATOM 210 C ARG A 25 4.248 -1.544 0.351 1.00 0.00 C ATOM 211 O ARG A 25 5.272 -2.230 0.281 1.00 0.00 O ATOM 212 CB ARG A 25 3.764 -0.452 -1.939 1.00 0.00 C ATOM 213 CG ARG A 25 2.550 -1.368 -2.039 1.00 0.00 C ATOM 214 CD ARG A 25 2.167 -1.574 -3.484 1.00 0.00 C ATOM 215 NE ARG A 25 2.842 -2.766 -3.962 1.00 0.00 N ATOM 216 CZ ARG A 25 2.393 -3.991 -3.741 1.00 0.00 C ATOM 217 NH1 ARG A 25 1.275 -4.201 -3.050 1.00 0.00 N ATOM 218 NH2 ARG A 25 3.085 -5.011 -4.199 1.00 0.00 N ATOM 0 H ARG A 25 6.181 0.197 -0.829 1.00 0.00 H new ATOM 0 HA ARG A 25 3.281 0.218 -0.059 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.539 0.520 -2.377 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.598 -0.870 -2.503 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.771 -2.329 -1.574 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.713 -0.934 -1.492 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.087 -1.684 -3.580 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.454 -0.708 -4.081 1.00 0.00 H new ATOM 0 HE ARG A 25 3.705 -2.654 -4.494 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.748 -3.410 -2.680 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.945 -5.153 -2.890 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.951 -4.850 -4.714 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.756 -5.963 -4.039 1.00 0.00 H new ATOM 225 N LYS A 26 3.307 -1.734 1.245 1.00 0.00 N ATOM 226 CA LYS A 26 3.303 -2.956 2.053 1.00 0.00 C ATOM 227 C LYS A 26 1.854 -3.350 2.300 1.00 0.00 C ATOM 228 O LYS A 26 1.028 -2.485 2.275 1.00 0.00 O ATOM 229 CB LYS A 26 4.016 -2.647 3.362 1.00 0.00 C ATOM 230 CG LYS A 26 4.196 -3.941 4.135 1.00 0.00 C ATOM 231 CD LYS A 26 4.856 -3.688 5.469 1.00 0.00 C ATOM 232 CE LYS A 26 5.169 -5.015 6.119 1.00 0.00 C ATOM 233 NZ LYS A 26 5.695 -4.832 7.469 1.00 0.00 N ATOM 0 H LYS A 26 2.546 -1.083 1.438 1.00 0.00 H new ATOM 0 HA LYS A 26 3.813 -3.780 1.554 1.00 0.00 H new ATOM 0 HB2 LYS A 26 4.984 -2.186 3.165 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.437 -1.934 3.949 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.226 -4.414 4.289 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.801 -4.636 3.552 1.00 0.00 H new ATOM 0 HD2 LYS A 26 5.770 -3.110 5.334 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.198 -3.100 6.110 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.267 -5.626 6.157 1.00 0.00 H new ATOM 0 HE3 LYS A 26 5.895 -5.557 5.513 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.208 -5.689 7.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.344 -4.019 7.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 4.909 -4.658 8.127 1.00 0.00 H new ATOM 238 N MET A 27 1.639 -4.628 2.669 1.00 0.00 N ATOM 239 CA MET A 27 0.343 -5.265 2.939 1.00 0.00 C ATOM 240 C MET A 27 -0.447 -5.490 1.682 1.00 0.00 C ATOM 241 O MET A 27 0.055 -5.118 0.616 1.00 0.00 O ATOM 242 CB MET A 27 -0.501 -4.450 3.885 1.00 0.00 C ATOM 243 CG MET A 27 0.329 -4.475 5.136 1.00 0.00 C ATOM 244 SD MET A 27 0.044 -5.805 6.316 1.00 0.00 S ATOM 245 CE MET A 27 -1.711 -5.639 6.487 1.00 0.00 C ATOM 0 H MET A 27 2.414 -5.279 2.793 1.00 0.00 H new ATOM 0 HA MET A 27 0.581 -6.225 3.397 1.00 0.00 H new ATOM 0 HB2 MET A 27 -0.660 -3.435 3.520 1.00 0.00 H new ATOM 0 HB3 MET A 27 -1.486 -4.892 4.039 1.00 0.00 H new ATOM 0 HG2 MET A 27 1.377 -4.511 4.840 1.00 0.00 H new ATOM 0 HG3 MET A 27 0.177 -3.529 5.656 1.00 0.00 H new ATOM 0 HE1 MET A 27 -2.021 -6.035 7.454 1.00 0.00 H new ATOM 0 HE2 MET A 27 -1.985 -4.586 6.422 1.00 0.00 H new ATOM 0 HE3 MET A 27 -2.208 -6.193 5.691 1.00 0.00 H new ATOM 247 N TRP A 28 -1.592 -6.132 1.853 1.00 0.00 N ATOM 248 CA TRP A 28 -2.492 -6.516 0.746 1.00 0.00 C ATOM 249 C TRP A 28 -3.377 -7.672 1.161 1.00 0.00 C ATOM 250 O TRP A 28 -4.597 -7.609 1.063 1.00 0.00 O ATOM 251 CB TRP A 28 -1.687 -6.931 -0.488 1.00 0.00 C ATOM 252 CG TRP A 28 -2.476 -7.358 -1.696 1.00 0.00 C ATOM 253 CD1 TRP A 28 -3.076 -6.564 -2.614 1.00 0.00 C ATOM 254 CD2 TRP A 28 -2.684 -8.623 -2.037 1.00 0.00 C ATOM 255 NE1 TRP A 28 -3.617 -7.268 -3.475 1.00 0.00 N ATOM 256 CE2 TRP A 28 -3.470 -8.659 -3.252 1.00 0.00 C ATOM 257 CE3 TRP A 28 -2.357 -9.875 -1.499 1.00 0.00 C ATOM 258 CZ2 TRP A 28 -3.849 -9.704 -3.779 1.00 0.00 C ATOM 259 CZ3 TRP A 28 -2.718 -11.013 -2.088 1.00 0.00 C ATOM 260 CH2 TRP A 28 -3.498 -11.000 -3.281 1.00 0.00 C ATOM 0 H TRP A 28 -1.938 -6.410 2.771 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.107 -5.650 0.503 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -1.050 -6.095 -0.776 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -1.028 -7.751 -0.204 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -3.081 -5.484 -2.597 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -4.123 -6.882 -4.272 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -1.795 -9.918 -0.578 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -4.475 -9.641 -4.657 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -2.417 -11.956 -1.657 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -3.805 -11.909 -3.777 1.00 0.00 H new ATOM 268 N CYS A 29 -2.715 -8.668 1.746 1.00 0.00 N ATOM 269 CA CYS A 29 -3.426 -9.844 2.191 1.00 0.00 C ATOM 270 C CYS A 29 -3.475 -9.808 3.711 1.00 0.00 C ATOM 271 O CYS A 29 -3.058 -10.732 4.307 1.00 0.00 O ATOM 272 CB CYS A 29 -2.668 -11.104 1.737 1.00 0.00 C ATOM 273 SG CYS A 29 -3.672 -12.569 2.077 1.00 0.00 S ATOM 0 H CYS A 29 -1.709 -8.678 1.916 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.432 -9.864 1.773 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.445 -11.043 0.672 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.714 -11.175 2.259 1.00 0.00 H new ATOM 275 N ASP A 30 -4.034 -8.652 4.251 1.00 0.00 N ATOM 276 CA ASP A 30 -4.285 -8.479 5.690 1.00 0.00 C ATOM 277 C ASP A 30 -3.342 -9.262 6.583 1.00 0.00 C ATOM 278 O ASP A 30 -2.424 -8.667 6.996 1.00 0.00 O ATOM 279 CB ASP A 30 -5.754 -8.736 6.051 1.00 0.00 C ATOM 280 CG ASP A 30 -6.248 -10.046 5.430 1.00 0.00 C ATOM 281 OD1 ASP A 30 -6.339 -10.110 4.190 1.00 0.00 O ATOM 282 OD2 ASP A 30 -6.344 -11.031 6.180 1.00 0.00 O ATOM 0 H ASP A 30 -4.307 -7.847 3.687 1.00 0.00 H new ATOM 0 HA ASP A 30 -4.069 -7.430 5.892 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.864 -8.778 7.135 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -6.369 -7.908 5.700 1.00 0.00 H new ATOM 284 N ALA A 31 -3.629 -10.595 6.768 1.00 0.00 N ATOM 285 CA ALA A 31 -2.750 -11.596 7.362 1.00 0.00 C ATOM 286 C ALA A 31 -3.490 -12.954 7.440 1.00 0.00 C ATOM 287 O ALA A 31 -2.967 -13.951 7.941 1.00 0.00 O ATOM 288 CB ALA A 31 -2.305 -11.176 8.761 1.00 0.00 C ATOM 0 H ALA A 31 -4.526 -10.991 6.485 1.00 0.00 H new ATOM 0 HA ALA A 31 -1.864 -11.691 6.734 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -1.651 -11.941 9.180 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -1.767 -10.230 8.703 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -3.180 -11.057 9.401 1.00 0.00 H new ATOM 290 N PHE A 32 -4.708 -12.962 6.952 1.00 0.00 N ATOM 291 CA PHE A 32 -5.589 -14.136 6.968 1.00 0.00 C ATOM 292 C PHE A 32 -5.807 -14.707 5.587 1.00 0.00 C ATOM 293 O PHE A 32 -6.452 -15.746 5.502 1.00 0.00 O ATOM 294 CB PHE A 32 -6.930 -13.774 7.605 1.00 0.00 C ATOM 295 CG PHE A 32 -6.726 -13.585 9.103 1.00 0.00 C ATOM 296 CD1 PHE A 32 -6.591 -14.707 9.908 1.00 0.00 C ATOM 297 CD2 PHE A 32 -6.659 -12.308 9.640 1.00 0.00 C ATOM 298 CE1 PHE A 32 -6.382 -14.550 11.272 1.00 0.00 C ATOM 299 CE2 PHE A 32 -6.458 -12.154 11.007 1.00 0.00 C ATOM 300 CZ PHE A 32 -6.318 -13.274 11.818 1.00 0.00 C ATOM 0 H PHE A 32 -5.135 -12.142 6.521 1.00 0.00 H new ATOM 0 HA PHE A 32 -5.096 -14.906 7.562 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -7.325 -12.861 7.160 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -7.661 -14.561 7.420 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -6.648 -15.696 9.477 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -6.762 -11.442 9.003 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -6.270 -15.417 11.906 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -6.411 -11.165 11.438 1.00 0.00 H new ATOM 0 HZ PHE A 32 -6.158 -13.152 12.879 1.00 0.00 H new ATOM 307 N CYS A 33 -5.383 -13.965 4.540 1.00 0.00 N ATOM 308 CA CYS A 33 -5.538 -14.400 3.149 1.00 0.00 C ATOM 309 C CYS A 33 -6.887 -15.091 2.905 1.00 0.00 C ATOM 310 O CYS A 33 -6.980 -16.145 2.351 1.00 0.00 O ATOM 311 CB CYS A 33 -4.342 -15.277 2.696 1.00 0.00 C ATOM 312 SG CYS A 33 -2.772 -14.358 2.451 1.00 0.00 S ATOM 0 H CYS A 33 -4.929 -13.057 4.642 1.00 0.00 H new ATOM 0 HA CYS A 33 -5.536 -13.504 2.528 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.179 -16.058 3.439 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.606 -15.775 1.763 1.00 0.00 H new ATOM 314 N SER A 34 -7.898 -14.499 3.597 1.00 0.00 N ATOM 315 CA SER A 34 -9.220 -15.123 3.632 1.00 0.00 C ATOM 316 C SER A 34 -10.039 -14.640 2.450 1.00 0.00 C ATOM 317 O SER A 34 -11.263 -14.575 2.566 1.00 0.00 O ATOM 318 CB SER A 34 -9.950 -14.771 4.938 1.00 0.00 C ATOM 319 OG SER A 34 -9.358 -15.466 6.030 1.00 0.00 O ATOM 0 H SER A 34 -7.816 -13.624 4.115 1.00 0.00 H new ATOM 0 HA SER A 34 -9.097 -16.205 3.580 1.00 0.00 H new ATOM 0 HB2 SER A 34 -9.903 -13.696 5.112 1.00 0.00 H new ATOM 0 HB3 SER A 34 -11.004 -15.035 4.857 1.00 0.00 H new ATOM 0 HG SER A 34 -8.422 -15.667 5.821 1.00 0.00 H new ATOM 322 N SER A 35 -9.335 -14.319 1.359 1.00 0.00 N ATOM 323 CA SER A 35 -9.881 -13.759 0.107 1.00 0.00 C ATOM 324 C SER A 35 -9.845 -12.234 0.172 1.00 0.00 C ATOM 325 O SER A 35 -9.260 -11.629 1.076 1.00 0.00 O ATOM 326 CB SER A 35 -11.311 -14.237 -0.210 1.00 0.00 C ATOM 327 OG SER A 35 -11.314 -15.658 -0.292 1.00 0.00 O ATOM 0 H SER A 35 -8.324 -14.446 1.318 1.00 0.00 H new ATOM 0 HA SER A 35 -9.249 -14.124 -0.702 1.00 0.00 H new ATOM 0 HB2 SER A 35 -12.001 -13.903 0.565 1.00 0.00 H new ATOM 0 HB3 SER A 35 -11.654 -13.804 -1.150 1.00 0.00 H new ATOM 0 HG SER A 35 -12.220 -15.972 -0.492 1.00 0.00 H new ATOM 330 N ARG A 36 -10.524 -11.626 -0.790 1.00 0.00 N ATOM 331 CA ARG A 36 -10.618 -10.161 -0.870 1.00 0.00 C ATOM 332 C ARG A 36 -9.204 -9.564 -0.988 1.00 0.00 C ATOM 333 O ARG A 36 -8.357 -10.070 -1.711 1.00 0.00 O ATOM 334 CB ARG A 36 -11.472 -9.606 0.272 1.00 0.00 C ATOM 335 CG ARG A 36 -12.808 -10.324 0.361 1.00 0.00 C ATOM 336 CD ARG A 36 -13.526 -9.702 1.537 1.00 0.00 C ATOM 337 NE ARG A 36 -14.741 -10.471 1.812 1.00 0.00 N ATOM 338 CZ ARG A 36 -15.560 -10.226 2.829 1.00 0.00 C ATOM 339 NH1 ARG A 36 -15.343 -9.216 3.666 1.00 0.00 N ATOM 340 NH2 ARG A 36 -16.609 -11.006 3.015 1.00 0.00 N ATOM 0 H ARG A 36 -11.022 -12.119 -1.531 1.00 0.00 H new ATOM 0 HA ARG A 36 -11.147 -9.854 -1.772 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -10.936 -9.713 1.215 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -11.639 -8.540 0.119 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -13.381 -10.201 -0.558 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -12.668 -11.395 0.509 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -12.878 -9.695 2.413 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -13.778 -8.664 1.319 1.00 0.00 H new ATOM 0 HE ARG A 36 -14.973 -11.241 1.185 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -14.534 -8.609 3.534 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -15.986 -9.048 4.440 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -16.783 -11.786 2.382 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -17.245 -10.828 3.792 1.00 0.00 H new ATOM 347 N GLY A 37 -8.982 -8.561 -0.136 1.00 0.00 N ATOM 348 CA GLY A 37 -7.689 -7.901 0.009 1.00 0.00 C ATOM 349 C GLY A 37 -7.963 -6.451 -0.305 1.00 0.00 C ATOM 350 O GLY A 37 -8.148 -6.247 -1.538 1.00 0.00 O ATOM 0 H GLY A 37 -9.704 -8.183 0.477 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.294 -8.020 1.018 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.951 -8.322 -0.674 1.00 0.00 H new ATOM 352 N LYS A 38 -8.323 -5.759 0.738 1.00 0.00 N ATOM 353 CA LYS A 38 -8.576 -4.281 0.895 1.00 0.00 C ATOM 354 C LYS A 38 -7.858 -3.553 2.011 1.00 0.00 C ATOM 355 O LYS A 38 -8.045 -2.348 2.261 1.00 0.00 O ATOM 356 CB LYS A 38 -10.038 -3.908 0.754 1.00 0.00 C ATOM 357 CG LYS A 38 -10.515 -4.246 -0.651 1.00 0.00 C ATOM 358 CD LYS A 38 -11.968 -3.879 -0.719 1.00 0.00 C ATOM 359 CE LYS A 38 -12.839 -5.099 -0.522 1.00 0.00 C ATOM 360 NZ LYS A 38 -14.192 -4.739 -0.941 1.00 0.00 N ATOM 0 H LYS A 38 -8.475 -6.237 1.626 1.00 0.00 H new ATOM 0 HA LYS A 38 -8.058 -3.874 0.027 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -10.634 -4.446 1.491 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -10.173 -2.844 0.949 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -9.942 -3.694 -1.396 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -10.374 -5.306 -0.862 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -12.196 -3.136 0.045 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -12.188 -3.422 -1.684 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -12.465 -5.937 -1.110 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -12.831 -5.413 0.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -14.836 -4.802 -0.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -14.194 -3.766 -1.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -14.510 -5.392 -1.685 1.00 0.00 H new ATOM 365 N VAL A 39 -6.994 -4.304 2.665 1.00 0.00 N ATOM 366 CA VAL A 39 -6.274 -3.859 3.862 1.00 0.00 C ATOM 367 C VAL A 39 -4.776 -3.888 3.578 1.00 0.00 C ATOM 368 O VAL A 39 -4.042 -4.827 3.960 1.00 0.00 O ATOM 369 CB VAL A 39 -6.698 -4.733 5.056 1.00 0.00 C ATOM 370 CG1 VAL A 39 -5.865 -4.460 6.315 1.00 0.00 C ATOM 371 CG2 VAL A 39 -8.162 -4.472 5.416 1.00 0.00 C ATOM 0 H VAL A 39 -6.763 -5.256 2.383 1.00 0.00 H new ATOM 0 HA VAL A 39 -6.523 -2.831 4.124 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.542 -5.765 4.740 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -6.208 -5.104 7.125 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.815 -4.665 6.108 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -5.980 -3.416 6.608 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -8.446 -5.098 6.262 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -8.290 -3.423 5.682 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -8.795 -4.709 4.561 1.00 0.00 H new ATOM 373 N VAL A 40 -4.338 -2.863 2.896 1.00 0.00 N ATOM 374 CA VAL A 40 -2.918 -2.721 2.592 1.00 0.00 C ATOM 375 C VAL A 40 -2.323 -1.651 3.506 1.00 0.00 C ATOM 376 O VAL A 40 -3.001 -1.181 4.475 1.00 0.00 O ATOM 377 CB VAL A 40 -2.724 -2.458 1.076 1.00 0.00 C ATOM 378 CG1 VAL A 40 -1.308 -2.715 0.611 1.00 0.00 C ATOM 379 CG2 VAL A 40 -3.466 -3.413 0.167 1.00 0.00 C ATOM 0 H VAL A 40 -4.930 -2.113 2.538 1.00 0.00 H new ATOM 0 HA VAL A 40 -2.371 -3.642 2.796 1.00 0.00 H new ATOM 0 HB VAL A 40 -3.065 -1.425 1.002 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.234 -2.514 -0.458 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -0.623 -2.061 1.151 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -1.045 -3.755 0.804 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -3.270 -3.152 -0.873 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -3.127 -4.432 0.355 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -4.536 -3.345 0.363 1.00 0.00 H new ATOM 381 N GLU A 41 -1.090 -1.349 3.352 1.00 0.00 N ATOM 382 CA GLU A 41 -0.318 -0.349 4.097 1.00 0.00 C ATOM 383 C GLU A 41 0.299 0.738 3.269 1.00 0.00 C ATOM 384 O GLU A 41 0.075 1.853 3.603 1.00 0.00 O ATOM 385 CB GLU A 41 0.853 -0.923 4.836 1.00 0.00 C ATOM 386 CG GLU A 41 0.396 -1.641 6.068 1.00 0.00 C ATOM 387 CD GLU A 41 -0.336 -0.899 7.138 1.00 0.00 C ATOM 388 OE1 GLU A 41 -1.567 -0.727 6.996 1.00 0.00 O ATOM 389 OE2 GLU A 41 0.399 -0.669 8.113 1.00 0.00 O ATOM 0 H GLU A 41 -0.519 -1.818 2.649 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.092 0.046 4.756 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.398 -1.610 4.189 1.00 0.00 H new ATOM 0 HB3 GLU A 41 1.545 -0.126 5.108 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.245 -2.461 5.746 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.277 -2.088 6.528 1.00 0.00 H new ATOM 391 N LEU A 42 1.046 0.303 2.191 1.00 0.00 N ATOM 392 CA LEU A 42 1.505 1.210 1.146 1.00 0.00 C ATOM 393 C LEU A 42 1.115 2.681 1.285 1.00 0.00 C ATOM 394 O LEU A 42 0.138 3.179 0.868 1.00 0.00 O ATOM 395 CB LEU A 42 1.014 0.652 -0.180 1.00 0.00 C ATOM 396 CG LEU A 42 -0.436 0.432 -0.526 1.00 0.00 C ATOM 397 CD1 LEU A 42 -1.307 0.367 0.672 1.00 0.00 C ATOM 398 CD2 LEU A 42 -0.933 1.705 -1.052 1.00 0.00 C ATOM 0 H LEU A 42 1.325 -0.668 2.052 1.00 0.00 H new ATOM 0 HA LEU A 42 2.592 1.242 1.225 1.00 0.00 H new ATOM 0 HB2 LEU A 42 1.412 1.311 -0.952 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.504 -0.314 -0.302 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.469 -0.461 -1.150 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -2.340 0.207 0.363 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.988 -0.457 1.310 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.235 1.303 1.226 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -1.985 1.602 -1.320 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.826 2.479 -0.292 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -0.359 1.983 -1.936 1.00 0.00 H new ATOM 400 N GLY A 43 1.884 3.292 2.157 1.00 0.00 N ATOM 401 CA GLY A 43 1.514 4.470 2.912 1.00 0.00 C ATOM 402 C GLY A 43 2.543 5.549 2.844 1.00 0.00 C ATOM 403 O GLY A 43 2.319 6.591 3.411 1.00 0.00 O ATOM 0 H GLY A 43 2.827 2.968 2.370 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.566 4.854 2.535 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.354 4.192 3.954 1.00 0.00 H new ATOM 405 N CYS A 44 3.712 4.985 2.528 1.00 0.00 N ATOM 406 CA CYS A 44 5.044 5.456 2.848 1.00 0.00 C ATOM 407 C CYS A 44 5.055 5.989 4.266 1.00 0.00 C ATOM 408 O CYS A 44 4.088 5.941 5.019 1.00 0.00 O ATOM 409 CB CYS A 44 5.528 6.305 1.702 1.00 0.00 C ATOM 410 SG CYS A 44 6.622 7.731 1.911 1.00 0.00 S ATOM 0 H CYS A 44 3.743 4.115 1.997 1.00 0.00 H new ATOM 0 HA CYS A 44 5.814 4.687 2.908 1.00 0.00 H new ATOM 0 HB2 CYS A 44 6.032 5.630 1.011 1.00 0.00 H new ATOM 0 HB3 CYS A 44 4.636 6.673 1.195 1.00 0.00 H new ATOM 412 N ALA A 45 6.270 6.187 4.690 1.00 0.00 N ATOM 413 CA ALA A 45 6.484 6.521 6.102 1.00 0.00 C ATOM 414 C ALA A 45 7.914 6.995 6.292 1.00 0.00 C ATOM 415 O ALA A 45 8.533 6.579 7.266 1.00 0.00 O ATOM 416 CB ALA A 45 6.168 5.290 6.981 1.00 0.00 C ATOM 0 H ALA A 45 7.112 6.130 4.117 1.00 0.00 H new ATOM 0 HA ALA A 45 5.815 7.326 6.406 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.328 5.541 8.030 1.00 0.00 H new ATOM 0 HB2 ALA A 45 5.129 4.994 6.833 1.00 0.00 H new ATOM 0 HB3 ALA A 45 6.824 4.465 6.701 1.00 0.00 H new ATOM 418 N ALA A 46 8.407 7.815 5.351 1.00 0.00 N ATOM 419 CA ALA A 46 9.780 8.381 5.306 1.00 0.00 C ATOM 420 C ALA A 46 10.366 8.272 3.891 1.00 0.00 C ATOM 421 O ALA A 46 10.017 9.067 3.016 1.00 0.00 O ATOM 422 CB ALA A 46 10.806 7.837 6.336 1.00 0.00 C ATOM 0 H ALA A 46 7.839 8.121 4.561 1.00 0.00 H new ATOM 0 HA ALA A 46 9.627 9.419 5.601 1.00 0.00 H new ATOM 0 HB1 ALA A 46 11.765 8.335 6.192 1.00 0.00 H new ATOM 0 HB2 ALA A 46 10.445 8.030 7.346 1.00 0.00 H new ATOM 0 HB3 ALA A 46 10.930 6.763 6.194 1.00 0.00 H new ATOM 424 N THR A 47 11.207 7.276 3.675 1.00 0.00 N ATOM 425 CA THR A 47 11.881 7.038 2.385 1.00 0.00 C ATOM 426 C THR A 47 11.651 5.588 1.960 1.00 0.00 C ATOM 427 O THR A 47 12.522 4.994 1.343 1.00 0.00 O ATOM 428 CB THR A 47 13.379 7.400 2.508 1.00 0.00 C ATOM 429 OG1 THR A 47 13.457 8.802 2.755 1.00 0.00 O ATOM 430 CG2 THR A 47 14.278 7.124 1.293 1.00 0.00 C ATOM 0 H THR A 47 11.453 6.594 4.392 1.00 0.00 H new ATOM 0 HA THR A 47 11.464 7.676 1.605 1.00 0.00 H new ATOM 0 HB THR A 47 13.753 6.752 3.301 1.00 0.00 H new ATOM 0 HG1 THR A 47 14.397 9.067 2.841 1.00 0.00 H new ATOM 0 HG21 THR A 47 15.300 7.426 1.521 1.00 0.00 H new ATOM 0 HG22 THR A 47 14.258 6.059 1.060 1.00 0.00 H new ATOM 0 HG23 THR A 47 13.915 7.690 0.435 1.00 0.00 H new ATOM 433 N CYS A 48 10.530 4.982 2.334 1.00 0.00 N ATOM 434 CA CYS A 48 10.249 3.588 1.923 1.00 0.00 C ATOM 435 C CYS A 48 11.489 2.710 2.212 1.00 0.00 C ATOM 436 O CYS A 48 12.355 2.524 1.372 1.00 0.00 O ATOM 437 CB CYS A 48 9.962 3.502 0.422 1.00 0.00 C ATOM 438 SG CYS A 48 9.225 1.915 -0.112 1.00 0.00 S ATOM 0 H CYS A 48 9.806 5.413 2.909 1.00 0.00 H new ATOM 0 HA CYS A 48 9.379 3.244 2.482 1.00 0.00 H new ATOM 0 HB2 CYS A 48 9.289 4.313 0.145 1.00 0.00 H new ATOM 0 HB3 CYS A 48 10.892 3.659 -0.124 1.00 0.00 H new ATOM 440 N PRO A 49 11.559 2.196 3.440 1.00 0.00 N ATOM 441 CA PRO A 49 12.719 1.383 3.847 1.00 0.00 C ATOM 442 C PRO A 49 12.797 0.051 3.093 1.00 0.00 C ATOM 443 O PRO A 49 13.548 -0.833 3.496 1.00 0.00 O ATOM 444 CB PRO A 49 12.508 1.195 5.347 1.00 0.00 C ATOM 445 CG PRO A 49 10.990 1.222 5.522 1.00 0.00 C ATOM 446 CD PRO A 49 10.501 2.205 4.460 1.00 0.00 C ATOM 0 HA PRO A 49 13.670 1.862 3.614 1.00 0.00 H new ATOM 0 HB2 PRO A 49 12.931 0.252 5.693 1.00 0.00 H new ATOM 0 HB3 PRO A 49 12.988 1.989 5.919 1.00 0.00 H new ATOM 0 HG2 PRO A 49 10.556 0.233 5.377 1.00 0.00 H new ATOM 0 HG3 PRO A 49 10.712 1.549 6.524 1.00 0.00 H new ATOM 0 HD2 PRO A 49 9.543 1.895 4.042 1.00 0.00 H new ATOM 0 HD3 PRO A 49 10.359 3.202 4.877 1.00 0.00 H new ATOM 447 N SER A 50 11.889 -0.159 2.143 1.00 0.00 N ATOM 448 CA SER A 50 11.815 -1.390 1.340 1.00 0.00 C ATOM 449 C SER A 50 10.925 -2.400 1.998 1.00 0.00 C ATOM 450 O SER A 50 9.886 -2.735 1.464 1.00 0.00 O ATOM 451 CB SER A 50 13.117 -2.027 0.868 1.00 0.00 C ATOM 452 OG SER A 50 13.766 -1.073 0.036 1.00 0.00 O ATOM 0 H SER A 50 11.172 0.526 1.902 1.00 0.00 H new ATOM 0 HA SER A 50 11.384 -1.036 0.403 1.00 0.00 H new ATOM 0 HB2 SER A 50 13.748 -2.291 1.717 1.00 0.00 H new ATOM 0 HB3 SER A 50 12.920 -2.948 0.319 1.00 0.00 H new ATOM 0 HG SER A 50 14.613 -1.445 -0.289 1.00 0.00 H new ATOM 455 N LYS A 51 11.253 -2.587 3.278 1.00 0.00 N ATOM 456 CA LYS A 51 10.602 -3.611 4.096 1.00 0.00 C ATOM 457 C LYS A 51 10.896 -4.920 3.402 1.00 0.00 C ATOM 458 O LYS A 51 12.046 -5.181 3.230 1.00 0.00 O ATOM 459 CB LYS A 51 9.123 -3.348 4.260 1.00 0.00 C ATOM 460 CG LYS A 51 8.982 -2.059 4.959 1.00 0.00 C ATOM 461 CD LYS A 51 7.519 -1.834 4.948 1.00 0.00 C ATOM 462 CE LYS A 51 7.570 -0.660 5.850 1.00 0.00 C ATOM 463 NZ LYS A 51 7.726 -0.713 7.270 1.00 0.00 N ATOM 0 H LYS A 51 11.963 -2.044 3.769 1.00 0.00 H new ATOM 0 HA LYS A 51 10.983 -3.619 5.117 1.00 0.00 H new ATOM 0 HB2 LYS A 51 8.629 -3.315 3.289 1.00 0.00 H new ATOM 0 HB3 LYS A 51 8.651 -4.148 4.831 1.00 0.00 H new ATOM 0 HG2 LYS A 51 9.376 -2.105 5.974 1.00 0.00 H new ATOM 0 HG3 LYS A 51 9.517 -1.260 4.445 1.00 0.00 H new ATOM 0 HD2 LYS A 51 7.116 -1.612 3.960 1.00 0.00 H new ATOM 0 HD3 LYS A 51 6.943 -2.669 5.346 1.00 0.00 H new ATOM 0 HE2 LYS A 51 8.388 -0.039 5.484 1.00 0.00 H new ATOM 0 HE3 LYS A 51 6.647 -0.108 5.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 7.291 0.129 7.699 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 7.263 -1.568 7.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 8.738 -0.738 7.507 1.00 0.00 H new ATOM 468 N LYS A 52 9.842 -5.823 3.361 1.00 0.00 N ATOM 469 CA LYS A 52 9.860 -7.210 2.971 1.00 0.00 C ATOM 470 C LYS A 52 9.604 -8.156 4.184 1.00 0.00 C ATOM 471 O LYS A 52 9.215 -9.266 3.949 1.00 0.00 O ATOM 472 CB LYS A 52 11.122 -7.679 2.236 1.00 0.00 C ATOM 473 CG LYS A 52 11.281 -6.857 0.956 1.00 0.00 C ATOM 474 CD LYS A 52 12.710 -6.974 0.455 1.00 0.00 C ATOM 475 CE LYS A 52 12.883 -6.083 -0.768 1.00 0.00 C ATOM 476 NZ LYS A 52 14.151 -6.423 -1.415 1.00 0.00 N ATOM 0 H LYS A 52 8.903 -5.530 3.630 1.00 0.00 H new ATOM 0 HA LYS A 52 9.044 -7.273 2.252 1.00 0.00 H new ATOM 0 HB2 LYS A 52 11.997 -7.557 2.874 1.00 0.00 H new ATOM 0 HB3 LYS A 52 11.047 -8.740 1.997 1.00 0.00 H new ATOM 0 HG2 LYS A 52 10.587 -7.212 0.194 1.00 0.00 H new ATOM 0 HG3 LYS A 52 11.036 -5.813 1.149 1.00 0.00 H new ATOM 0 HD2 LYS A 52 13.408 -6.678 1.238 1.00 0.00 H new ATOM 0 HD3 LYS A 52 12.936 -8.010 0.201 1.00 0.00 H new ATOM 0 HE2 LYS A 52 12.054 -6.226 -1.461 1.00 0.00 H new ATOM 0 HE3 LYS A 52 12.877 -5.033 -0.476 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 14.285 -5.823 -2.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 14.934 -6.266 -0.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 14.137 -7.422 -1.703 1.00 0.00 H new ATOM 481 N PRO A 53 9.817 -7.672 5.460 1.00 0.00 N ATOM 482 CA PRO A 53 9.618 -8.501 6.656 1.00 0.00 C ATOM 483 C PRO A 53 8.136 -8.702 6.956 1.00 0.00 C ATOM 484 O PRO A 53 7.664 -8.307 8.043 1.00 0.00 O ATOM 485 CB PRO A 53 10.371 -7.722 7.756 1.00 0.00 C ATOM 486 CG PRO A 53 10.154 -6.253 7.435 1.00 0.00 C ATOM 487 CD PRO A 53 10.324 -6.387 5.946 1.00 0.00 C ATOM 0 HA PRO A 53 9.996 -9.518 6.553 1.00 0.00 H new ATOM 0 HB2 PRO A 53 9.985 -7.969 8.745 1.00 0.00 H new ATOM 0 HB3 PRO A 53 11.432 -7.971 7.756 1.00 0.00 H new ATOM 0 HG2 PRO A 53 9.170 -5.886 7.727 1.00 0.00 H new ATOM 0 HG3 PRO A 53 10.890 -5.595 7.898 1.00 0.00 H new ATOM 0 HD2 PRO A 53 9.798 -5.574 5.444 1.00 0.00 H new ATOM 0 HD3 PRO A 53 11.379 -6.291 5.689 1.00 0.00 H new ATOM 488 N TYR A 54 7.390 -9.184 5.985 1.00 0.00 N ATOM 489 CA TYR A 54 5.955 -9.493 6.107 1.00 0.00 C ATOM 490 C TYR A 54 5.407 -10.101 4.821 1.00 0.00 C ATOM 491 O TYR A 54 6.193 -10.376 3.903 1.00 0.00 O ATOM 492 CB TYR A 54 5.249 -8.175 6.427 1.00 0.00 C ATOM 493 CG TYR A 54 3.759 -8.278 6.641 1.00 0.00 C ATOM 494 CD1 TYR A 54 3.315 -8.930 7.775 1.00 0.00 C ATOM 495 CD2 TYR A 54 2.905 -7.887 5.598 1.00 0.00 C ATOM 496 CE1 TYR A 54 1.981 -9.204 7.900 1.00 0.00 C ATOM 497 CE2 TYR A 54 1.579 -8.190 5.712 1.00 0.00 C ATOM 498 CZ TYR A 54 1.154 -8.832 6.861 1.00 0.00 C ATOM 499 OH TYR A 54 -0.075 -9.281 6.955 1.00 0.00 O ATOM 0 H TYR A 54 7.763 -9.382 5.056 1.00 0.00 H new ATOM 0 HA TYR A 54 5.787 -10.230 6.892 1.00 0.00 H new ATOM 0 HB2 TYR A 54 5.700 -7.749 7.323 1.00 0.00 H new ATOM 0 HB3 TYR A 54 5.435 -7.475 5.613 1.00 0.00 H new ATOM 0 HD1 TYR A 54 4.010 -9.219 8.550 1.00 0.00 H new ATOM 0 HD2 TYR A 54 3.285 -7.363 4.733 1.00 0.00 H new ATOM 0 HE1 TYR A 54 1.590 -9.693 8.780 1.00 0.00 H new ATOM 0 HE2 TYR A 54 0.882 -7.936 4.927 1.00 0.00 H new ATOM 0 HH TYR A 54 -0.704 -8.561 6.738 1.00 0.00 H new ATOM 506 N GLU A 55 4.095 -10.213 4.739 1.00 0.00 N ATOM 507 CA GLU A 55 3.358 -10.718 3.576 1.00 0.00 C ATOM 508 C GLU A 55 3.747 -9.886 2.331 1.00 0.00 C ATOM 509 O GLU A 55 4.818 -10.043 1.772 1.00 0.00 O ATOM 510 CB GLU A 55 1.861 -10.688 3.909 1.00 0.00 C ATOM 511 CG GLU A 55 1.041 -11.641 3.043 1.00 0.00 C ATOM 512 CD GLU A 55 0.882 -11.136 1.618 1.00 0.00 C ATOM 513 OE1 GLU A 55 1.777 -11.394 0.789 1.00 0.00 O ATOM 514 OE2 GLU A 55 -0.038 -10.309 1.461 1.00 0.00 O ATOM 0 H GLU A 55 3.480 -9.946 5.508 1.00 0.00 H new ATOM 0 HA GLU A 55 3.612 -11.751 3.341 1.00 0.00 H new ATOM 0 HB2 GLU A 55 1.722 -10.948 4.958 1.00 0.00 H new ATOM 0 HB3 GLU A 55 1.485 -9.673 3.780 1.00 0.00 H new ATOM 0 HG2 GLU A 55 1.522 -12.619 3.028 1.00 0.00 H new ATOM 0 HG3 GLU A 55 0.056 -11.777 3.490 1.00 0.00 H new ATOM 516 N GLU A 56 2.846 -9.008 1.893 1.00 0.00 N ATOM 517 CA GLU A 56 3.077 -8.218 0.679 1.00 0.00 C ATOM 518 C GLU A 56 3.838 -6.971 1.042 1.00 0.00 C ATOM 519 O GLU A 56 3.499 -6.313 2.030 1.00 0.00 O ATOM 520 CB GLU A 56 1.767 -7.784 0.040 1.00 0.00 C ATOM 521 CG GLU A 56 1.066 -8.923 -0.688 1.00 0.00 C ATOM 522 CD GLU A 56 1.841 -9.513 -1.852 1.00 0.00 C ATOM 523 OE1 GLU A 56 2.753 -10.337 -1.618 1.00 0.00 O ATOM 524 OE2 GLU A 56 1.498 -9.055 -2.955 1.00 0.00 O ATOM 0 H GLU A 56 1.955 -8.825 2.355 1.00 0.00 H new ATOM 0 HA GLU A 56 3.632 -8.840 -0.023 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.105 -7.388 0.810 1.00 0.00 H new ATOM 0 HB3 GLU A 56 1.960 -6.973 -0.662 1.00 0.00 H new ATOM 0 HG2 GLU A 56 0.855 -9.717 0.028 1.00 0.00 H new ATOM 0 HG3 GLU A 56 0.105 -8.562 -1.056 1.00 0.00 H new ATOM 526 N VAL A 57 4.910 -6.759 0.324 1.00 0.00 N ATOM 527 CA VAL A 57 5.767 -5.584 0.517 1.00 0.00 C ATOM 528 C VAL A 57 6.396 -5.231 -0.832 1.00 0.00 C ATOM 529 O VAL A 57 6.314 -6.009 -1.787 1.00 0.00 O ATOM 530 CB VAL A 57 6.853 -5.956 1.538 1.00 0.00 C ATOM 531 CG1 VAL A 57 7.816 -4.804 1.669 1.00 0.00 C ATOM 532 CG2 VAL A 57 6.352 -6.177 2.958 1.00 0.00 C ATOM 0 H VAL A 57 5.227 -7.387 -0.415 1.00 0.00 H new ATOM 0 HA VAL A 57 5.203 -4.727 0.885 1.00 0.00 H new ATOM 0 HB VAL A 57 7.280 -6.883 1.156 1.00 0.00 H new ATOM 0 HG11 VAL A 57 8.591 -5.058 2.392 1.00 0.00 H new ATOM 0 HG12 VAL A 57 8.275 -4.601 0.701 1.00 0.00 H new ATOM 0 HG13 VAL A 57 7.279 -3.918 2.009 1.00 0.00 H new ATOM 0 HG21 VAL A 57 7.191 -6.435 3.604 1.00 0.00 H new ATOM 0 HG22 VAL A 57 5.880 -5.265 3.323 1.00 0.00 H new ATOM 0 HG23 VAL A 57 5.626 -6.990 2.965 1.00 0.00 H new ATOM 534 N THR A 58 7.004 -4.052 -0.884 1.00 0.00 N ATOM 535 CA THR A 58 7.786 -3.551 -2.017 1.00 0.00 C ATOM 536 C THR A 58 8.249 -2.122 -1.684 1.00 0.00 C ATOM 537 O THR A 58 8.149 -1.702 -0.537 1.00 0.00 O ATOM 538 CB THR A 58 6.882 -3.630 -3.253 1.00 0.00 C ATOM 539 OG1 THR A 58 7.542 -3.186 -4.428 1.00 0.00 O ATOM 540 CG2 THR A 58 5.633 -2.805 -3.050 1.00 0.00 C ATOM 0 H THR A 58 6.967 -3.390 -0.109 1.00 0.00 H new ATOM 0 HA THR A 58 8.684 -4.135 -2.218 1.00 0.00 H new ATOM 0 HB THR A 58 6.619 -4.680 -3.383 1.00 0.00 H new ATOM 0 HG1 THR A 58 8.497 -3.395 -4.365 1.00 0.00 H new ATOM 0 HG21 THR A 58 5.004 -2.873 -3.937 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.085 -3.181 -2.186 1.00 0.00 H new ATOM 0 HG23 THR A 58 5.908 -1.764 -2.879 1.00 0.00 H new ATOM 543 N CYS A 59 8.398 -1.338 -2.750 1.00 0.00 N ATOM 544 CA CYS A 59 8.860 0.050 -2.778 1.00 0.00 C ATOM 545 C CYS A 59 8.934 0.522 -4.216 1.00 0.00 C ATOM 546 O CYS A 59 9.617 -0.069 -5.053 1.00 0.00 O ATOM 547 CB CYS A 59 10.274 0.152 -2.232 1.00 0.00 C ATOM 548 SG CYS A 59 10.220 0.193 -0.426 1.00 0.00 S ATOM 0 H CYS A 59 8.183 -1.681 -3.686 1.00 0.00 H new ATOM 0 HA CYS A 59 8.167 0.645 -2.183 1.00 0.00 H new ATOM 0 HB2 CYS A 59 10.868 -0.697 -2.570 1.00 0.00 H new ATOM 0 HB3 CYS A 59 10.758 1.051 -2.613 1.00 0.00 H new ATOM 550 N CYS A 60 8.207 1.588 -4.458 1.00 0.00 N ATOM 551 CA CYS A 60 8.240 2.210 -5.784 1.00 0.00 C ATOM 552 C CYS A 60 8.730 3.636 -5.628 1.00 0.00 C ATOM 553 O CYS A 60 9.315 3.931 -4.578 1.00 0.00 O ATOM 554 CB CYS A 60 6.859 2.125 -6.384 1.00 0.00 C ATOM 555 SG CYS A 60 6.473 0.332 -6.514 1.00 0.00 S ATOM 0 H CYS A 60 7.596 2.042 -3.780 1.00 0.00 H new ATOM 0 HA CYS A 60 8.923 1.699 -6.462 1.00 0.00 H new ATOM 0 HB2 CYS A 60 6.129 2.637 -5.757 1.00 0.00 H new ATOM 0 HB3 CYS A 60 6.829 2.603 -7.363 1.00 0.00 H new ATOM 557 N SER A 61 8.314 4.471 -6.573 1.00 0.00 N ATOM 558 CA SER A 61 8.796 5.861 -6.714 1.00 0.00 C ATOM 559 C SER A 61 8.794 6.432 -8.125 1.00 0.00 C ATOM 560 O SER A 61 9.719 7.081 -8.606 1.00 0.00 O ATOM 561 CB SER A 61 10.245 5.909 -6.329 1.00 0.00 C ATOM 562 OG SER A 61 11.239 5.177 -7.000 1.00 0.00 O ATOM 0 H SER A 61 7.624 4.209 -7.277 1.00 0.00 H new ATOM 0 HA SER A 61 8.108 6.436 -6.094 1.00 0.00 H new ATOM 0 HB2 SER A 61 10.544 6.956 -6.380 1.00 0.00 H new ATOM 0 HB3 SER A 61 10.297 5.613 -5.281 1.00 0.00 H new ATOM 0 HG SER A 61 11.268 5.451 -7.941 1.00 0.00 H new ATOM 565 N THR A 62 7.701 6.166 -8.804 1.00 0.00 N ATOM 566 CA THR A 62 7.619 6.590 -10.214 1.00 0.00 C ATOM 567 C THR A 62 6.275 7.231 -10.455 1.00 0.00 C ATOM 568 O THR A 62 5.611 6.843 -11.414 1.00 0.00 O ATOM 569 CB THR A 62 7.893 5.408 -11.171 1.00 0.00 C ATOM 570 OG1 THR A 62 9.245 5.018 -10.979 1.00 0.00 O ATOM 571 CG2 THR A 62 7.744 5.669 -12.681 1.00 0.00 C ATOM 0 H THR A 62 6.882 5.681 -8.439 1.00 0.00 H new ATOM 0 HA THR A 62 8.393 7.328 -10.422 1.00 0.00 H new ATOM 0 HB THR A 62 7.133 4.669 -10.917 1.00 0.00 H new ATOM 0 HG1 THR A 62 9.456 4.266 -11.571 1.00 0.00 H new ATOM 0 HG21 THR A 62 7.966 4.755 -13.232 1.00 0.00 H new ATOM 0 HG22 THR A 62 6.723 5.984 -12.897 1.00 0.00 H new ATOM 0 HG23 THR A 62 8.438 6.453 -12.985 1.00 0.00 H new ATOM 574 N ASP A 63 5.775 7.961 -9.467 1.00 0.00 N ATOM 575 CA ASP A 63 4.486 8.638 -9.556 1.00 0.00 C ATOM 576 C ASP A 63 3.516 7.877 -8.702 1.00 0.00 C ATOM 577 O ASP A 63 2.616 8.524 -8.346 1.00 0.00 O ATOM 578 CB ASP A 63 3.836 8.720 -10.954 1.00 0.00 C ATOM 579 CG ASP A 63 2.647 9.616 -11.120 1.00 0.00 C ATOM 580 OD1 ASP A 63 1.541 9.109 -10.875 1.00 0.00 O ATOM 581 OD2 ASP A 63 2.916 10.722 -11.626 1.00 0.00 O ATOM 0 H ASP A 63 6.253 8.101 -8.577 1.00 0.00 H new ATOM 0 HA ASP A 63 4.692 9.663 -9.249 1.00 0.00 H new ATOM 0 HB2 ASP A 63 4.600 9.044 -11.660 1.00 0.00 H new ATOM 0 HB3 ASP A 63 3.539 7.712 -11.245 1.00 0.00 H new ATOM 583 N LYS A 64 3.699 6.537 -8.466 1.00 0.00 N ATOM 584 CA LYS A 64 2.786 5.665 -7.718 1.00 0.00 C ATOM 585 C LYS A 64 3.277 4.240 -7.871 1.00 0.00 C ATOM 586 O LYS A 64 4.207 4.039 -8.653 1.00 0.00 O ATOM 587 CB LYS A 64 1.392 5.543 -8.317 1.00 0.00 C ATOM 588 CG LYS A 64 0.597 6.774 -8.052 1.00 0.00 C ATOM 589 CD LYS A 64 -0.757 6.689 -8.685 1.00 0.00 C ATOM 590 CE LYS A 64 -0.850 7.815 -9.696 1.00 0.00 C ATOM 591 NZ LYS A 64 -2.239 8.260 -9.777 1.00 0.00 N ATOM 0 H LYS A 64 4.519 6.038 -8.811 1.00 0.00 H new ATOM 0 HA LYS A 64 2.756 6.091 -6.715 1.00 0.00 H new ATOM 0 HB2 LYS A 64 1.466 5.376 -9.392 1.00 0.00 H new ATOM 0 HB3 LYS A 64 0.883 4.677 -7.894 1.00 0.00 H new ATOM 0 HG2 LYS A 64 0.491 6.917 -6.977 1.00 0.00 H new ATOM 0 HG3 LYS A 64 1.128 7.644 -8.438 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -0.895 5.723 -9.171 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -1.540 6.782 -7.933 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -0.205 8.642 -9.400 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -0.505 7.475 -10.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -2.530 8.311 -10.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -2.849 7.586 -9.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -2.328 9.200 -9.342 1.00 0.00 H new ATOM 596 N CYS A 65 2.663 3.355 -7.072 1.00 0.00 N ATOM 597 CA CYS A 65 2.836 1.893 -7.155 1.00 0.00 C ATOM 598 C CYS A 65 2.471 1.221 -5.845 1.00 0.00 C ATOM 599 O CYS A 65 3.281 0.676 -5.093 1.00 0.00 O ATOM 600 CB CYS A 65 4.283 1.619 -7.406 1.00 0.00 C ATOM 601 SG CYS A 65 4.865 -0.056 -7.690 1.00 0.00 S ATOM 0 H CYS A 65 2.019 3.639 -6.334 1.00 0.00 H new ATOM 0 HA CYS A 65 2.193 1.509 -7.947 1.00 0.00 H new ATOM 0 HB2 CYS A 65 4.576 2.211 -8.273 1.00 0.00 H new ATOM 0 HB3 CYS A 65 4.836 2.010 -6.552 1.00 0.00 H new ATOM 603 N ASN A 66 1.249 1.548 -5.497 1.00 0.00 N ATOM 604 CA ASN A 66 0.635 1.015 -4.296 1.00 0.00 C ATOM 605 C ASN A 66 -0.891 1.048 -4.432 1.00 0.00 C ATOM 606 O ASN A 66 -1.595 1.607 -3.615 1.00 0.00 O ATOM 607 CB ASN A 66 1.289 1.808 -3.178 1.00 0.00 C ATOM 608 CG ASN A 66 0.891 3.269 -3.211 1.00 0.00 C ATOM 609 OD1 ASN A 66 1.507 3.812 -4.187 1.00 0.00 O flip ATOM 610 ND2 ASN A 66 0.086 3.889 -2.562 1.00 0.00 N flip ATOM 0 H ASN A 66 0.655 2.184 -6.029 1.00 0.00 H new ATOM 0 HA ASN A 66 0.800 -0.042 -4.086 1.00 0.00 H new ATOM 0 HB2 ASN A 66 1.009 1.378 -2.216 1.00 0.00 H new ATOM 0 HB3 ASN A 66 2.373 1.725 -3.261 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -0.398 3.439 -1.785 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -0.111 4.863 -2.790 1.00 0.00 H new ATOM 614 N PRO A 67 -1.400 0.548 -5.565 1.00 0.00 N ATOM 615 CA PRO A 67 -2.819 0.552 -5.832 1.00 0.00 C ATOM 616 C PRO A 67 -3.577 -0.389 -4.926 1.00 0.00 C ATOM 617 O PRO A 67 -3.180 -0.569 -3.764 1.00 0.00 O ATOM 618 CB PRO A 67 -2.996 0.476 -7.342 1.00 0.00 C ATOM 619 CG PRO A 67 -1.828 -0.421 -7.708 1.00 0.00 C ATOM 620 CD PRO A 67 -0.726 -0.063 -6.716 1.00 0.00 C ATOM 0 HA PRO A 67 -3.319 1.478 -5.548 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -3.956 0.045 -7.626 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -2.933 1.455 -7.817 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -2.100 -1.474 -7.632 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -1.505 -0.249 -8.735 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -0.168 -0.950 -6.416 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -0.010 0.628 -7.161 1.00 0.00 H new ATOM 621 N HIS A 68 -4.735 -0.780 -5.419 1.00 0.00 N ATOM 622 CA HIS A 68 -5.554 -1.777 -4.750 1.00 0.00 C ATOM 623 C HIS A 68 -6.877 -1.943 -5.503 1.00 0.00 C ATOM 624 O HIS A 68 -7.612 -0.980 -5.640 1.00 0.00 O ATOM 625 CB HIS A 68 -5.806 -1.300 -3.336 1.00 0.00 C ATOM 626 CG HIS A 68 -6.440 -2.397 -2.578 1.00 0.00 C ATOM 627 ND1 HIS A 68 -5.772 -3.365 -2.002 1.00 0.00 N ATOM 628 CD2 HIS A 68 -7.735 -2.464 -2.344 1.00 0.00 C ATOM 629 CE1 HIS A 68 -6.655 -4.025 -1.364 1.00 0.00 C ATOM 630 NE2 HIS A 68 -7.849 -3.498 -1.592 1.00 0.00 N ATOM 0 H HIS A 68 -5.134 -0.421 -6.286 1.00 0.00 H new ATOM 0 HA HIS A 68 -5.049 -2.743 -4.731 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -4.869 -1.005 -2.863 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -6.451 -0.421 -3.342 1.00 0.00 H new ATOM 0 HD1 HIS A 68 -4.770 -3.549 -2.053 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -8.514 -1.806 -2.700 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -6.461 -4.881 -0.735 1.00 0.00 H new ATOM 633 N PRO A 69 -7.087 -3.168 -6.008 1.00 0.00 N ATOM 634 CA PRO A 69 -8.314 -3.504 -6.753 1.00 0.00 C ATOM 635 C PRO A 69 -9.481 -3.598 -5.772 1.00 0.00 C ATOM 636 O PRO A 69 -9.321 -3.211 -4.635 1.00 0.00 O ATOM 637 CB PRO A 69 -7.963 -4.839 -7.408 1.00 0.00 C ATOM 638 CG PRO A 69 -6.989 -5.504 -6.433 1.00 0.00 C ATOM 639 CD PRO A 69 -6.200 -4.334 -5.851 1.00 0.00 C ATOM 0 HA PRO A 69 -8.623 -2.771 -7.498 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -8.852 -5.452 -7.560 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -7.506 -4.692 -8.387 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -7.516 -6.057 -5.656 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -6.336 -6.213 -6.941 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -5.953 -4.505 -4.803 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -5.258 -4.189 -6.381 1.00 0.00 H new ATOM 640 N LYS A 70 -10.612 -4.168 -6.230 1.00 0.00 N ATOM 641 CA LYS A 70 -11.810 -4.391 -5.402 1.00 0.00 C ATOM 642 C LYS A 70 -12.258 -3.082 -4.752 1.00 0.00 C ATOM 643 O LYS A 70 -12.977 -2.306 -5.386 1.00 0.00 O ATOM 644 CB LYS A 70 -11.578 -5.476 -4.340 1.00 0.00 C ATOM 645 CG LYS A 70 -11.375 -6.832 -4.986 1.00 0.00 C ATOM 646 CD LYS A 70 -11.180 -7.872 -3.896 1.00 0.00 C ATOM 647 CE LYS A 70 -10.972 -9.214 -4.583 1.00 0.00 C ATOM 648 NZ LYS A 70 -10.839 -10.258 -3.571 1.00 0.00 N ATOM 0 H LYS A 70 -10.719 -4.489 -7.192 1.00 0.00 H new ATOM 0 HA LYS A 70 -12.604 -4.747 -6.058 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -10.705 -5.221 -3.739 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -12.431 -5.516 -3.663 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -12.237 -7.089 -5.602 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -10.507 -6.809 -5.645 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -10.320 -7.621 -3.275 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -12.049 -7.907 -3.239 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -11.813 -9.433 -5.240 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -10.080 -9.181 -5.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -11.018 -11.186 -4.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -9.876 -10.240 -3.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -11.527 -10.093 -2.809 1.00 0.00 H new ATOM 653 N GLN A 71 -11.701 -2.794 -3.583 1.00 0.00 N ATOM 654 CA GLN A 71 -11.917 -1.531 -2.865 1.00 0.00 C ATOM 655 C GLN A 71 -13.394 -1.498 -2.494 1.00 0.00 C ATOM 656 O GLN A 71 -14.094 -2.496 -2.480 1.00 0.00 O ATOM 657 CB GLN A 71 -11.528 -0.327 -3.731 1.00 0.00 C ATOM 658 CG GLN A 71 -10.022 -0.216 -3.883 1.00 0.00 C ATOM 659 CD GLN A 71 -9.353 0.181 -2.568 1.00 0.00 C ATOM 660 OE1 GLN A 71 -8.063 0.354 -2.648 1.00 0.00 O flip ATOM 661 NE2 GLN A 71 -9.938 0.348 -1.506 1.00 0.00 N flip ATOM 0 H GLN A 71 -11.077 -3.436 -3.095 1.00 0.00 H new ATOM 0 HA GLN A 71 -11.291 -1.473 -1.974 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -11.988 -0.421 -4.715 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -11.918 0.587 -3.282 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -9.619 -1.169 -4.224 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -9.786 0.522 -4.650 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -10.947 0.210 -1.453 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -9.416 0.625 -0.674 1.00 0.00 H new ATOM 665 N ARG A 72 -13.830 -0.300 -2.140 1.00 0.00 N ATOM 666 CA ARG A 72 -15.220 -0.111 -1.744 1.00 0.00 C ATOM 667 C ARG A 72 -15.686 1.236 -2.291 1.00 0.00 C ATOM 668 O ARG A 72 -15.102 2.256 -1.962 1.00 0.00 O ATOM 669 CB ARG A 72 -15.357 -0.158 -0.226 1.00 0.00 C ATOM 670 CG ARG A 72 -14.795 -1.473 0.309 1.00 0.00 C ATOM 671 CD ARG A 72 -14.944 -1.529 1.808 1.00 0.00 C ATOM 672 NE ARG A 72 -14.161 -2.653 2.338 1.00 0.00 N ATOM 673 CZ ARG A 72 -14.074 -2.927 3.635 1.00 0.00 C ATOM 674 NH1 ARG A 72 -14.683 -2.165 4.540 1.00 0.00 N ATOM 675 NH2 ARG A 72 -13.364 -3.965 4.039 1.00 0.00 N ATOM 0 H ARG A 72 -13.256 0.543 -2.118 1.00 0.00 H new ATOM 0 HA ARG A 72 -15.839 -0.911 -2.149 1.00 0.00 H new ATOM 0 HB2 ARG A 72 -14.826 0.682 0.221 1.00 0.00 H new ATOM 0 HB3 ARG A 72 -16.405 -0.060 0.056 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -15.318 -2.313 -0.148 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -13.744 -1.566 0.037 1.00 0.00 H new ATOM 0 HD2 ARG A 72 -14.604 -0.594 2.253 1.00 0.00 H new ATOM 0 HD3 ARG A 72 -15.994 -1.646 2.075 1.00 0.00 H new ATOM 0 HE ARG A 72 -13.661 -3.251 1.680 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -15.227 -1.356 4.242 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -14.605 -2.390 5.532 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -12.885 -4.552 3.356 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -13.294 -4.179 5.034 1.00 0.00 H new ATOM 682 N PRO A 73 -16.769 1.186 -3.084 1.00 0.00 N ATOM 683 CA PRO A 73 -17.383 2.399 -3.656 1.00 0.00 C ATOM 684 C PRO A 73 -18.158 3.203 -2.598 1.00 0.00 C ATOM 685 O PRO A 73 -19.247 3.722 -2.860 1.00 0.00 O ATOM 686 CB PRO A 73 -18.252 1.838 -4.787 1.00 0.00 C ATOM 687 CG PRO A 73 -18.696 0.466 -4.277 1.00 0.00 C ATOM 688 CD PRO A 73 -17.487 -0.034 -3.490 1.00 0.00 C ATOM 0 HA PRO A 73 -16.664 3.130 -4.027 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -19.107 2.483 -4.989 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -17.689 1.754 -5.717 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -19.582 0.540 -3.646 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -18.945 -0.206 -5.099 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -17.794 -0.619 -2.623 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -16.856 -0.679 -4.102 1.00 0.00 H new ATOM 689 N GLY A 74 -17.579 3.294 -1.396 1.00 0.00 N ATOM 690 CA GLY A 74 -18.199 3.958 -0.231 1.00 0.00 C ATOM 691 C GLY A 74 -17.601 3.496 1.106 1.00 0.00 C ATOM 692 O GLY A 74 -18.167 2.543 1.684 1.00 0.00 O ATOM 693 OXT GLY A 74 -16.554 4.065 1.479 1.00 99.99 O ATOM 0 H GLY A 74 -16.657 2.906 -1.197 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -18.076 5.037 -0.325 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -19.271 3.758 -0.233 1.00 0.00 H new