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 38 LYS NZ :NH3+ -120:sc= -8.96! (180deg=-14.8!) USER MOD Set 1.2: A 68 HIS :FLIP no HD1:sc= -15.4! C(o=-35!,f=-34!) USER MOD Set 1.3: A 71 GLN :FLIP amide:sc= -9.52! C(o=-36!,f=-34!) USER MOD Set 2.1: A 24 TYR OH : rot -120:sc= -2.73! USER MOD Set 2.2: A 51 LYS NZ :NH3+ -146:sc= -5.85! (180deg=-8.27!) USER MOD Set 3.1: A 5 THR OG1 : rot -97:sc= -7.52! USER MOD Set 3.2: A 64 LYS NZ :NH3+ 176:sc= 0.418 (180deg=0.204) USER MOD Single : A 4 HIS : no HE2:sc= -3.97! C(o=-4!,f=-4.8!) 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 11:sc= 0.898 USER MOD Single : A 15 THR OG1 : rot 2:sc= 1.56 USER MOD Single : A 26 LYS NZ :NH3+ 175:sc= -0.0595 (180deg=-0.151) USER MOD Single : A 27 MET CE :methyl -156:sc= -0.502 (180deg=-1.77!) USER MOD Single : A 34 SER OG : rot 28:sc= 0.408 USER MOD Single : A 35 SER OG : rot 180:sc= 0 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 105:sc= -0.802 USER MOD Single : A 58 THR OG1 : rot 180:sc= 0.837 USER MOD Single : A 61 SER OG : rot -68:sc= 0.114 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= -17.8! C(o=-18!,f=-18!) USER MOD Single : A 70 LYS NZ :NH3+ 146:sc= -3.76! (180deg=-5.78!) USER MOD ----------------------------------------------------------------- ATOM 12 N VAL A 2 4.159 11.386 -5.046 1.00 0.00 N ATOM 13 CA VAL A 2 4.527 10.146 -5.759 1.00 0.00 C ATOM 14 C VAL A 2 3.295 9.254 -5.868 1.00 0.00 C ATOM 15 O VAL A 2 2.481 9.533 -6.707 1.00 0.00 O ATOM 16 CB VAL A 2 5.698 9.349 -5.115 1.00 0.00 C ATOM 17 CG1 VAL A 2 5.656 9.455 -3.602 1.00 0.00 C ATOM 18 CG2 VAL A 2 5.832 7.874 -5.553 1.00 0.00 C ATOM 0 HA VAL A 2 4.889 10.452 -6.740 1.00 0.00 H new ATOM 0 HB VAL A 2 6.595 9.831 -5.503 1.00 0.00 H new ATOM 0 HG11 VAL A 2 6.484 8.890 -3.175 1.00 0.00 H new ATOM 0 HG12 VAL A 2 5.741 10.501 -3.308 1.00 0.00 H new ATOM 0 HG13 VAL A 2 4.713 9.050 -3.235 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.680 7.418 -5.042 1.00 0.00 H new ATOM 0 HG22 VAL A 2 4.921 7.334 -5.296 1.00 0.00 H new ATOM 0 HG23 VAL A 2 5.990 7.827 -6.630 1.00 0.00 H new ATOM 20 N CYS A 3 3.104 8.255 -5.024 1.00 0.00 N ATOM 21 CA CYS A 3 2.096 7.249 -5.261 1.00 0.00 C ATOM 22 C CYS A 3 0.757 7.900 -5.115 1.00 0.00 C ATOM 23 O CYS A 3 0.575 8.722 -4.254 1.00 0.00 O ATOM 24 CB CYS A 3 2.313 6.331 -4.137 1.00 0.00 C ATOM 25 SG CYS A 3 1.653 6.554 -2.458 1.00 0.00 S ATOM 0 H CYS A 3 3.639 8.123 -4.166 1.00 0.00 H new ATOM 0 HA CYS A 3 2.143 6.768 -6.238 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.952 5.359 -4.472 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.394 6.248 -4.024 1.00 0.00 H new ATOM 27 N HIS A 4 -0.192 7.421 -5.859 1.00 0.00 N ATOM 28 CA HIS A 4 -1.505 8.049 -5.855 1.00 0.00 C ATOM 29 C HIS A 4 -2.613 7.010 -5.687 1.00 0.00 C ATOM 30 O HIS A 4 -3.475 6.883 -6.528 1.00 0.00 O ATOM 31 CB HIS A 4 -1.708 8.871 -7.136 1.00 0.00 C ATOM 32 CG HIS A 4 -0.722 10.019 -7.333 1.00 0.00 C ATOM 33 ND1 HIS A 4 0.165 10.038 -8.307 1.00 0.00 N ATOM 34 CD2 HIS A 4 -0.610 11.164 -6.666 1.00 0.00 C ATOM 35 CE1 HIS A 4 0.843 11.178 -8.247 1.00 0.00 C ATOM 36 NE2 HIS A 4 0.364 11.877 -7.226 1.00 0.00 N ATOM 0 H HIS A 4 -0.099 6.611 -6.472 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.558 8.725 -5.002 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -1.638 8.202 -7.993 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.719 9.278 -7.131 1.00 0.00 H new ATOM 0 HD1 HIS A 4 0.308 9.298 -8.995 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -1.206 11.463 -5.817 1.00 0.00 H new ATOM 0 HE1 HIS A 4 1.640 11.481 -8.909 1.00 0.00 H new ATOM 39 N THR A 5 -2.481 6.213 -4.605 1.00 0.00 N ATOM 40 CA THR A 5 -3.429 5.128 -4.311 1.00 0.00 C ATOM 41 C THR A 5 -3.755 5.067 -2.786 1.00 0.00 C ATOM 42 O THR A 5 -4.471 5.937 -2.372 1.00 0.00 O ATOM 43 CB THR A 5 -3.002 3.720 -4.536 1.00 0.00 C ATOM 44 OG1 THR A 5 -3.261 3.301 -5.811 1.00 0.00 O ATOM 45 CG2 THR A 5 -4.247 2.825 -4.371 1.00 0.00 C ATOM 0 H THR A 5 -1.727 6.304 -3.924 1.00 0.00 H new ATOM 0 HA THR A 5 -4.227 5.401 -5.002 1.00 0.00 H new ATOM 0 HB THR A 5 -2.038 3.676 -4.029 1.00 0.00 H new ATOM 0 HG1 THR A 5 -4.106 2.805 -5.827 1.00 0.00 H new ATOM 0 HG21 THR A 5 -3.970 1.783 -4.530 1.00 0.00 H new ATOM 0 HG22 THR A 5 -4.650 2.944 -3.365 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.003 3.115 -5.101 1.00 0.00 H new ATOM 48 N THR A 6 -3.285 3.996 -2.178 1.00 0.00 N ATOM 49 CA THR A 6 -3.747 3.686 -0.774 1.00 0.00 C ATOM 50 C THR A 6 -2.656 4.532 -0.137 1.00 0.00 C ATOM 51 O THR A 6 -2.353 5.606 -0.622 1.00 0.00 O ATOM 52 CB THR A 6 -3.759 2.184 -0.462 1.00 0.00 C ATOM 53 OG1 THR A 6 -4.439 1.269 -1.307 1.00 0.00 O ATOM 54 CG2 THR A 6 -3.961 1.762 0.992 1.00 0.00 C ATOM 0 H THR A 6 -2.618 3.336 -2.579 1.00 0.00 H new ATOM 0 HA THR A 6 -4.769 3.905 -0.465 1.00 0.00 H new ATOM 0 HB THR A 6 -2.707 2.083 -0.729 1.00 0.00 H new ATOM 0 HG1 THR A 6 -4.208 0.352 -1.049 1.00 0.00 H new ATOM 0 HG21 THR A 6 -3.947 0.674 1.060 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.160 2.175 1.605 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.921 2.136 1.349 1.00 0.00 H new ATOM 57 N ALA A 7 -2.278 4.108 1.070 1.00 0.00 N ATOM 58 CA ALA A 7 -1.365 4.834 1.951 1.00 0.00 C ATOM 59 C ALA A 7 -2.071 5.130 3.241 1.00 0.00 C ATOM 60 O ALA A 7 -2.183 6.325 3.499 1.00 0.00 O ATOM 61 CB ALA A 7 -0.667 6.098 1.359 1.00 0.00 C ATOM 0 H ALA A 7 -2.607 3.229 1.471 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.518 4.167 2.111 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.018 6.542 2.114 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -0.072 5.812 0.491 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.423 6.823 1.058 1.00 0.00 H new ATOM 63 N THR A 8 -2.345 4.161 4.095 1.00 0.00 N ATOM 64 CA THR A 8 -3.130 4.432 5.333 1.00 0.00 C ATOM 65 C THR A 8 -4.585 4.527 4.904 1.00 0.00 C ATOM 66 O THR A 8 -5.139 5.627 4.864 1.00 0.00 O ATOM 67 CB THR A 8 -2.731 5.779 5.999 1.00 0.00 C ATOM 68 OG1 THR A 8 -1.378 5.705 6.403 1.00 0.00 O ATOM 69 CG2 THR A 8 -3.587 6.348 7.135 1.00 0.00 C ATOM 0 H THR A 8 -2.052 3.191 3.978 1.00 0.00 H new ATOM 0 HA THR A 8 -2.945 3.640 6.059 1.00 0.00 H new ATOM 0 HB THR A 8 -2.918 6.503 5.206 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.115 6.551 6.823 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.159 7.290 7.476 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.601 6.520 6.775 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.611 5.639 7.963 1.00 0.00 H new ATOM 72 N SER A 9 -5.136 3.369 4.505 1.00 0.00 N ATOM 73 CA SER A 9 -6.569 3.211 4.186 1.00 0.00 C ATOM 74 C SER A 9 -6.869 3.408 2.678 1.00 0.00 C ATOM 75 O SER A 9 -5.997 3.105 1.887 1.00 0.00 O ATOM 76 CB SER A 9 -7.369 4.177 5.069 1.00 0.00 C ATOM 77 OG SER A 9 -7.453 4.010 6.452 1.00 0.00 O ATOM 0 H SER A 9 -4.598 2.509 4.393 1.00 0.00 H new ATOM 0 HA SER A 9 -6.872 2.186 4.401 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.962 5.173 4.896 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.391 4.179 4.689 1.00 0.00 H new ATOM 0 HG SER A 9 -8.004 4.725 6.835 1.00 0.00 H new ATOM 80 N PRO A 10 -8.035 3.846 2.191 1.00 0.00 N ATOM 81 CA PRO A 10 -8.284 4.027 0.756 1.00 0.00 C ATOM 82 C PRO A 10 -7.468 5.179 0.167 1.00 0.00 C ATOM 83 O PRO A 10 -7.250 5.221 -1.041 1.00 0.00 O ATOM 84 CB PRO A 10 -9.794 4.283 0.693 1.00 0.00 C ATOM 85 CG PRO A 10 -10.131 5.025 1.978 1.00 0.00 C ATOM 86 CD PRO A 10 -9.310 4.150 2.883 1.00 0.00 C ATOM 0 HA PRO A 10 -7.979 3.166 0.160 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.056 4.876 -0.183 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -10.349 3.347 0.622 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.811 6.067 1.974 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -11.195 5.019 2.216 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.119 4.654 3.830 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -9.847 3.230 3.114 1.00 0.00 H new ATOM 87 N ILE A 11 -7.129 6.150 1.018 1.00 0.00 N ATOM 88 CA ILE A 11 -6.405 7.361 0.574 1.00 0.00 C ATOM 89 C ILE A 11 -7.224 7.999 -0.529 1.00 0.00 C ATOM 90 O ILE A 11 -8.415 7.785 -0.594 1.00 0.00 O ATOM 91 CB ILE A 11 -4.960 6.985 0.195 1.00 0.00 C ATOM 92 CG1 ILE A 11 -4.357 6.500 1.491 1.00 0.00 C ATOM 93 CG2 ILE A 11 -3.992 8.038 -0.385 1.00 0.00 C ATOM 94 CD1 ILE A 11 -4.433 7.570 2.589 1.00 0.00 C ATOM 0 H ILE A 11 -7.340 6.129 2.016 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.298 8.109 1.360 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.062 6.292 -0.640 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.879 5.602 1.821 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.316 6.221 1.326 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.026 7.574 -0.585 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.402 8.437 -1.313 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.863 8.848 0.333 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.989 7.183 3.506 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.889 8.459 2.269 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.476 7.830 2.772 1.00 0.00 H new ATOM 96 N SER A 12 -6.518 8.734 -1.376 1.00 0.00 N ATOM 97 CA SER A 12 -7.080 9.417 -2.534 1.00 0.00 C ATOM 98 C SER A 12 -5.964 10.019 -3.374 1.00 0.00 C ATOM 99 O SER A 12 -6.143 11.149 -3.828 1.00 0.00 O ATOM 100 CB SER A 12 -7.986 10.541 -2.027 1.00 0.00 C ATOM 101 OG SER A 12 -9.193 9.961 -1.558 1.00 0.00 O ATOM 0 H SER A 12 -5.513 8.876 -1.275 1.00 0.00 H new ATOM 0 HA SER A 12 -7.642 8.712 -3.146 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.494 11.094 -1.227 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.192 11.253 -2.826 1.00 0.00 H new ATOM 0 HG SER A 12 -9.093 8.987 -1.514 1.00 0.00 H new ATOM 104 N ALA A 13 -4.812 9.354 -3.442 1.00 0.00 N ATOM 105 CA ALA A 13 -3.653 9.813 -4.229 1.00 0.00 C ATOM 106 C ALA A 13 -2.578 10.336 -3.308 1.00 0.00 C ATOM 107 O ALA A 13 -1.434 10.155 -3.701 1.00 0.00 O ATOM 108 CB ALA A 13 -3.853 10.879 -5.325 1.00 0.00 C ATOM 0 H ALA A 13 -4.649 8.475 -2.952 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.398 8.903 -4.772 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.896 11.096 -5.800 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.553 10.506 -6.072 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.251 11.790 -4.878 1.00 0.00 H new ATOM 110 N VAL A 14 -2.985 10.910 -2.163 1.00 0.00 N ATOM 111 CA VAL A 14 -2.126 11.453 -1.090 1.00 0.00 C ATOM 112 C VAL A 14 -0.690 11.403 -1.512 1.00 0.00 C ATOM 113 O VAL A 14 -0.275 12.472 -1.983 1.00 0.00 O ATOM 114 CB VAL A 14 -2.297 10.753 0.267 1.00 0.00 C ATOM 115 CG1 VAL A 14 -1.207 11.088 1.287 1.00 0.00 C ATOM 116 CG2 VAL A 14 -3.607 11.215 0.887 1.00 0.00 C ATOM 0 H VAL A 14 -3.976 11.015 -1.947 1.00 0.00 H new ATOM 0 HA VAL A 14 -2.447 12.484 -0.940 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.256 9.684 0.058 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.402 10.553 2.217 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.236 10.789 0.893 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.206 12.161 1.479 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -3.745 10.727 1.852 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.582 12.296 1.027 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -4.434 10.953 0.227 1.00 0.00 H new ATOM 118 N THR A 15 -0.141 10.190 -1.398 1.00 0.00 N ATOM 119 CA THR A 15 1.205 9.815 -1.795 1.00 0.00 C ATOM 120 C THR A 15 2.077 9.526 -0.556 1.00 0.00 C ATOM 121 O THR A 15 3.282 9.721 -0.465 1.00 0.00 O ATOM 122 CB THR A 15 1.706 10.978 -2.624 1.00 0.00 C ATOM 123 OG1 THR A 15 1.216 11.132 -3.942 1.00 0.00 O ATOM 124 CG2 THR A 15 2.945 10.480 -2.891 1.00 0.00 C ATOM 0 H THR A 15 -0.659 9.405 -1.003 1.00 0.00 H new ATOM 0 HA THR A 15 1.238 8.893 -2.376 1.00 0.00 H new ATOM 0 HB THR A 15 1.495 11.909 -2.097 1.00 0.00 H new ATOM 0 HG1 THR A 15 0.562 10.427 -4.132 1.00 0.00 H new ATOM 0 HG21 THR A 15 3.499 11.191 -3.504 1.00 0.00 H new ATOM 0 HG22 THR A 15 3.480 10.314 -1.956 1.00 0.00 H new ATOM 0 HG23 THR A 15 2.850 9.536 -3.427 1.00 0.00 H new ATOM 127 N CYS A 16 1.340 9.028 0.441 1.00 0.00 N ATOM 128 CA CYS A 16 1.888 8.737 1.746 1.00 0.00 C ATOM 129 C CYS A 16 2.164 9.997 2.583 1.00 0.00 C ATOM 130 O CYS A 16 1.150 10.597 2.894 1.00 0.00 O ATOM 131 CB CYS A 16 3.169 8.037 1.532 1.00 0.00 C ATOM 132 SG CYS A 16 3.457 6.865 0.229 1.00 0.00 S ATOM 0 H CYS A 16 0.345 8.819 0.354 1.00 0.00 H new ATOM 0 HA CYS A 16 1.159 8.141 2.295 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.924 8.814 1.414 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.390 7.516 2.464 1.00 0.00 H new ATOM 174 N LEU A 22 8.452 8.992 -4.059 1.00 0.00 N ATOM 175 CA LEU A 22 8.385 7.545 -3.749 1.00 0.00 C ATOM 176 C LEU A 22 7.332 7.203 -2.675 1.00 0.00 C ATOM 177 O LEU A 22 7.013 7.969 -1.761 1.00 0.00 O ATOM 178 CB LEU A 22 9.748 7.078 -3.255 1.00 0.00 C ATOM 179 CG LEU A 22 10.009 5.646 -3.585 1.00 0.00 C ATOM 180 CD1 LEU A 22 11.488 5.434 -3.870 1.00 0.00 C ATOM 181 CD2 LEU A 22 9.468 4.690 -2.546 1.00 0.00 C ATOM 0 HA LEU A 22 8.093 7.037 -4.668 1.00 0.00 H new ATOM 0 HB2 LEU A 22 10.526 7.699 -3.700 1.00 0.00 H new ATOM 0 HB3 LEU A 22 9.808 7.217 -2.176 1.00 0.00 H new ATOM 0 HG LEU A 22 9.455 5.409 -4.493 1.00 0.00 H new ATOM 0 HD11 LEU A 22 11.666 4.386 -4.109 1.00 0.00 H new ATOM 0 HD12 LEU A 22 11.789 6.055 -4.714 1.00 0.00 H new ATOM 0 HD13 LEU A 22 12.071 5.709 -2.991 1.00 0.00 H new ATOM 0 HD21 LEU A 22 9.690 3.665 -2.844 1.00 0.00 H new ATOM 0 HD22 LEU A 22 9.935 4.897 -1.583 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.389 4.818 -2.461 1.00 0.00 H new ATOM 183 N CYS A 23 6.810 6.002 -2.761 1.00 0.00 N ATOM 184 CA CYS A 23 5.791 5.538 -1.814 1.00 0.00 C ATOM 185 C CYS A 23 5.968 4.063 -1.557 1.00 0.00 C ATOM 186 O CYS A 23 5.772 3.244 -2.454 1.00 0.00 O ATOM 187 CB CYS A 23 4.457 5.786 -2.467 1.00 0.00 C ATOM 188 SG CYS A 23 2.885 5.050 -1.851 1.00 0.00 S ATOM 0 H CYS A 23 7.066 5.319 -3.474 1.00 0.00 H new ATOM 0 HA CYS A 23 5.868 6.060 -0.860 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.311 6.866 -2.472 1.00 0.00 H new ATOM 0 HB3 CYS A 23 4.559 5.473 -3.506 1.00 0.00 H new ATOM 190 N TYR A 24 6.372 3.774 -0.334 1.00 0.00 N ATOM 191 CA TYR A 24 6.585 2.372 0.054 1.00 0.00 C ATOM 192 C TYR A 24 5.287 1.558 -0.097 1.00 0.00 C ATOM 193 O TYR A 24 4.170 1.931 0.293 1.00 0.00 O ATOM 194 CB TYR A 24 7.242 2.361 1.448 1.00 0.00 C ATOM 195 CG TYR A 24 6.368 1.985 2.636 1.00 0.00 C ATOM 196 CD1 TYR A 24 5.022 2.201 2.600 1.00 0.00 C ATOM 197 CD2 TYR A 24 6.825 1.227 3.664 1.00 0.00 C ATOM 198 CE1 TYR A 24 4.052 1.589 3.349 1.00 0.00 C ATOM 199 CE2 TYR A 24 5.870 0.746 4.543 1.00 0.00 C ATOM 200 CZ TYR A 24 4.506 0.840 4.375 1.00 0.00 C ATOM 201 OH TYR A 24 3.626 0.361 5.274 1.00 0.00 O ATOM 0 H TYR A 24 6.558 4.461 0.397 1.00 0.00 H new ATOM 0 HA TYR A 24 7.276 1.858 -0.614 1.00 0.00 H new ATOM 0 HB2 TYR A 24 8.083 1.669 1.417 1.00 0.00 H new ATOM 0 HB3 TYR A 24 7.653 3.353 1.634 1.00 0.00 H new ATOM 0 HD1 TYR A 24 4.679 2.945 1.896 1.00 0.00 H new ATOM 0 HD2 TYR A 24 7.876 1.011 3.790 1.00 0.00 H new ATOM 0 HE1 TYR A 24 2.999 1.698 3.134 1.00 0.00 H new ATOM 0 HE2 TYR A 24 6.225 0.255 5.437 1.00 0.00 H new ATOM 0 HH TYR A 24 3.850 0.702 6.165 1.00 0.00 H new ATOM 208 N ARG A 25 5.289 0.530 -0.880 1.00 0.00 N ATOM 209 CA ARG A 25 4.068 -0.267 -0.882 1.00 0.00 C ATOM 210 C ARG A 25 4.249 -1.548 -0.099 1.00 0.00 C ATOM 211 O ARG A 25 5.248 -2.223 -0.270 1.00 0.00 O ATOM 212 CB ARG A 25 3.447 -0.320 -2.264 1.00 0.00 C ATOM 213 CG ARG A 25 2.345 -1.375 -2.325 1.00 0.00 C ATOM 214 CD ARG A 25 1.922 -1.580 -3.762 1.00 0.00 C ATOM 215 NE ARG A 25 2.577 -2.771 -4.279 1.00 0.00 N ATOM 216 CZ ARG A 25 2.142 -3.998 -4.037 1.00 0.00 C ATOM 217 NH1 ARG A 25 1.070 -4.217 -3.281 1.00 0.00 N ATOM 218 NH2 ARG A 25 2.796 -5.014 -4.561 1.00 0.00 N ATOM 0 H ARG A 25 6.048 0.223 -1.489 1.00 0.00 H new ATOM 0 HA ARG A 25 3.275 0.219 -0.314 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.036 0.656 -2.520 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.215 -0.547 -3.004 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.702 -2.314 -1.902 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.491 -1.060 -1.725 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.839 -1.688 -3.825 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.191 -0.711 -4.362 1.00 0.00 H new ATOM 0 HE ARG A 25 3.411 -2.656 -4.855 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.564 -3.431 -2.874 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.754 -5.171 -3.109 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.619 -4.847 -5.140 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.479 -5.968 -4.388 1.00 0.00 H new ATOM 225 N LYS A 26 3.406 -1.714 0.905 1.00 0.00 N ATOM 226 CA LYS A 26 3.470 -2.951 1.685 1.00 0.00 C ATOM 227 C LYS A 26 2.058 -3.424 1.951 1.00 0.00 C ATOM 228 O LYS A 26 1.234 -2.539 2.123 1.00 0.00 O ATOM 229 CB LYS A 26 4.223 -2.679 2.981 1.00 0.00 C ATOM 230 CG LYS A 26 4.214 -3.968 3.795 1.00 0.00 C ATOM 231 CD LYS A 26 5.473 -4.119 4.586 1.00 0.00 C ATOM 232 CE LYS A 26 5.372 -5.014 5.798 1.00 0.00 C ATOM 233 NZ LYS A 26 6.318 -6.048 5.423 1.00 0.00 N ATOM 0 H LYS A 26 2.695 -1.043 1.196 1.00 0.00 H new ATOM 0 HA LYS A 26 4.001 -3.733 1.142 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.246 -2.365 2.772 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.749 -1.871 3.538 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.357 -3.970 4.468 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.097 -4.822 3.127 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.250 -4.511 3.930 1.00 0.00 H new ATOM 0 HD3 LYS A 26 5.799 -3.131 4.911 1.00 0.00 H new ATOM 0 HE2 LYS A 26 5.655 -4.503 6.719 1.00 0.00 H new ATOM 0 HE3 LYS A 26 4.365 -5.404 5.946 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.430 -6.718 6.210 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 5.965 -6.554 4.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.238 -5.614 5.204 1.00 0.00 H new ATOM 238 N MET A 27 1.886 -4.715 2.201 1.00 0.00 N ATOM 239 CA MET A 27 0.612 -5.397 2.494 1.00 0.00 C ATOM 240 C MET A 27 -0.189 -5.595 1.231 1.00 0.00 C ATOM 241 O MET A 27 0.216 -5.100 0.183 1.00 0.00 O ATOM 242 CB MET A 27 -0.236 -4.613 3.472 1.00 0.00 C ATOM 243 CG MET A 27 0.547 -4.566 4.756 1.00 0.00 C ATOM 244 SD MET A 27 0.476 -6.092 5.723 1.00 0.00 S ATOM 245 CE MET A 27 -1.279 -6.061 6.015 1.00 0.00 C ATOM 0 H MET A 27 2.674 -5.362 2.207 1.00 0.00 H new ATOM 0 HA MET A 27 0.870 -6.360 2.936 1.00 0.00 H new ATOM 0 HB2 MET A 27 -0.434 -3.608 3.099 1.00 0.00 H new ATOM 0 HB3 MET A 27 -1.203 -5.093 3.622 1.00 0.00 H new ATOM 0 HG2 MET A 27 1.589 -4.343 4.525 1.00 0.00 H new ATOM 0 HG3 MET A 27 0.173 -3.744 5.367 1.00 0.00 H new ATOM 0 HE1 MET A 27 -1.509 -6.635 6.913 1.00 0.00 H new ATOM 0 HE2 MET A 27 -1.607 -5.030 6.149 1.00 0.00 H new ATOM 0 HE3 MET A 27 -1.798 -6.499 5.162 1.00 0.00 H new ATOM 247 N TRP A 28 -1.269 -6.358 1.388 1.00 0.00 N ATOM 248 CA TRP A 28 -2.152 -6.749 0.271 1.00 0.00 C ATOM 249 C TRP A 28 -3.044 -7.920 0.645 1.00 0.00 C ATOM 250 O TRP A 28 -4.254 -7.917 0.463 1.00 0.00 O ATOM 251 CB TRP A 28 -1.337 -7.087 -0.981 1.00 0.00 C ATOM 252 CG TRP A 28 -2.152 -7.451 -2.200 1.00 0.00 C ATOM 253 CD1 TRP A 28 -2.770 -6.642 -3.045 1.00 0.00 C ATOM 254 CD2 TRP A 28 -2.352 -8.759 -2.607 1.00 0.00 C ATOM 255 NE1 TRP A 28 -3.348 -7.404 -3.995 1.00 0.00 N ATOM 256 CE2 TRP A 28 -3.114 -8.669 -3.742 1.00 0.00 C ATOM 257 CE3 TRP A 28 -1.967 -9.966 -2.075 1.00 0.00 C ATOM 258 CZ2 TRP A 28 -3.526 -9.851 -4.387 1.00 0.00 C ATOM 259 CZ3 TRP A 28 -2.329 -11.135 -2.743 1.00 0.00 C ATOM 260 CH2 TRP A 28 -3.101 -11.065 -3.892 1.00 0.00 C ATOM 0 H TRP A 28 -1.564 -6.727 2.292 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.791 -5.893 0.053 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.707 -6.232 -1.227 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -0.671 -7.917 -0.748 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.805 -5.564 -2.985 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.884 -7.051 -4.788 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -1.396 -10.008 -1.159 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -4.165 -9.807 -5.256 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -2.008 -12.095 -2.365 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -3.373 -11.975 -4.407 1.00 0.00 H new ATOM 268 N CYS A 29 -2.416 -8.833 1.350 1.00 0.00 N ATOM 269 CA CYS A 29 -3.053 -10.082 1.725 1.00 0.00 C ATOM 270 C CYS A 29 -3.012 -10.108 3.240 1.00 0.00 C ATOM 271 O CYS A 29 -2.388 -11.035 3.758 1.00 0.00 O ATOM 272 CB CYS A 29 -2.297 -11.280 1.123 1.00 0.00 C ATOM 273 SG CYS A 29 -3.287 -12.748 1.504 1.00 0.00 S ATOM 0 H CYS A 29 -1.456 -8.736 1.680 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.075 -10.151 1.351 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.175 -11.162 0.046 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.297 -11.363 1.550 1.00 0.00 H new ATOM 275 N ASP A 30 -3.619 -9.110 3.882 1.00 0.00 N ATOM 276 CA ASP A 30 -3.688 -8.967 5.357 1.00 0.00 C ATOM 277 C ASP A 30 -2.675 -9.851 6.098 1.00 0.00 C ATOM 278 O ASP A 30 -1.537 -9.435 6.353 1.00 0.00 O ATOM 279 CB ASP A 30 -5.102 -9.353 5.805 1.00 0.00 C ATOM 280 CG ASP A 30 -6.085 -8.296 5.386 1.00 0.00 C ATOM 281 OD1 ASP A 30 -5.904 -7.265 6.020 1.00 0.00 O ATOM 282 OD2 ASP A 30 -6.933 -8.550 4.505 1.00 0.00 O ATOM 0 H ASP A 30 -4.092 -8.353 3.388 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.446 -7.933 5.602 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.380 -10.312 5.369 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.128 -9.475 6.888 1.00 0.00 H new ATOM 284 N ALA A 31 -3.066 -11.103 6.243 1.00 0.00 N ATOM 285 CA ALA A 31 -2.204 -12.212 6.684 1.00 0.00 C ATOM 286 C ALA A 31 -2.965 -13.537 6.686 1.00 0.00 C ATOM 287 O ALA A 31 -2.444 -14.573 7.091 1.00 0.00 O ATOM 288 CB ALA A 31 -1.780 -11.908 8.114 1.00 0.00 C ATOM 0 H ALA A 31 -4.024 -11.398 6.053 1.00 0.00 H new ATOM 0 HA ALA A 31 -1.354 -12.303 6.007 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -1.137 -12.708 8.481 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -1.235 -10.964 8.139 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -2.664 -11.833 8.747 1.00 0.00 H new ATOM 290 N PHE A 32 -4.232 -13.465 6.296 1.00 0.00 N ATOM 291 CA PHE A 32 -5.103 -14.632 6.288 1.00 0.00 C ATOM 292 C PHE A 32 -5.365 -15.135 4.885 1.00 0.00 C ATOM 293 O PHE A 32 -5.989 -16.188 4.780 1.00 0.00 O ATOM 294 CB PHE A 32 -6.412 -14.311 7.005 1.00 0.00 C ATOM 295 CG PHE A 32 -6.135 -14.225 8.500 1.00 0.00 C ATOM 296 CD1 PHE A 32 -5.986 -15.395 9.235 1.00 0.00 C ATOM 297 CD2 PHE A 32 -6.029 -12.985 9.112 1.00 0.00 C ATOM 298 CE1 PHE A 32 -5.725 -15.321 10.596 1.00 0.00 C ATOM 299 CE2 PHE A 32 -5.776 -12.913 10.475 1.00 0.00 C ATOM 300 CZ PHE A 32 -5.623 -14.081 11.215 1.00 0.00 C ATOM 0 H PHE A 32 -4.680 -12.605 5.980 1.00 0.00 H new ATOM 0 HA PHE A 32 -4.593 -15.434 6.821 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -6.822 -13.369 6.641 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -7.155 -15.082 6.801 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -6.073 -16.356 8.750 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -6.143 -12.081 8.532 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -5.601 -16.225 11.173 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -5.698 -11.951 10.960 1.00 0.00 H new ATOM 0 HZ PHE A 32 -5.424 -14.024 12.275 1.00 0.00 H new ATOM 307 N CYS A 33 -5.000 -14.324 3.878 1.00 0.00 N ATOM 308 CA CYS A 33 -5.213 -14.662 2.455 1.00 0.00 C ATOM 309 C CYS A 33 -6.553 -15.374 2.265 1.00 0.00 C ATOM 310 O CYS A 33 -6.636 -16.423 1.626 1.00 0.00 O ATOM 311 CB CYS A 33 -4.031 -15.486 1.888 1.00 0.00 C ATOM 312 SG CYS A 33 -2.446 -14.596 1.636 1.00 0.00 S ATOM 0 H CYS A 33 -4.551 -13.420 4.023 1.00 0.00 H new ATOM 0 HA CYS A 33 -5.251 -13.734 1.885 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.847 -16.323 2.561 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.339 -15.908 0.931 1.00 0.00 H new ATOM 314 N SER A 34 -7.536 -14.904 3.029 1.00 0.00 N ATOM 315 CA SER A 34 -8.829 -15.588 3.115 1.00 0.00 C ATOM 316 C SER A 34 -9.746 -15.033 2.041 1.00 0.00 C ATOM 317 O SER A 34 -10.954 -15.001 2.270 1.00 0.00 O ATOM 318 CB SER A 34 -9.480 -15.392 4.490 1.00 0.00 C ATOM 319 OG SER A 34 -8.798 -16.168 5.469 1.00 0.00 O ATOM 0 H SER A 34 -7.466 -14.058 3.595 1.00 0.00 H new ATOM 0 HA SER A 34 -8.666 -16.656 2.971 1.00 0.00 H new ATOM 0 HB2 SER A 34 -9.453 -14.338 4.767 1.00 0.00 H new ATOM 0 HB3 SER A 34 -10.529 -15.684 4.449 1.00 0.00 H new ATOM 0 HG SER A 34 -7.863 -16.287 5.199 1.00 0.00 H new ATOM 322 N SER A 35 -9.139 -14.610 0.927 1.00 0.00 N ATOM 323 CA SER A 35 -9.802 -13.982 -0.237 1.00 0.00 C ATOM 324 C SER A 35 -9.683 -12.473 -0.121 1.00 0.00 C ATOM 325 O SER A 35 -8.831 -12.025 0.659 1.00 0.00 O ATOM 326 CB SER A 35 -11.276 -14.374 -0.412 1.00 0.00 C ATOM 327 OG SER A 35 -11.310 -15.783 -0.588 1.00 0.00 O ATOM 0 H SER A 35 -8.131 -14.696 0.800 1.00 0.00 H new ATOM 0 HA SER A 35 -9.289 -14.354 -1.124 1.00 0.00 H new ATOM 0 HB2 SER A 35 -11.860 -14.080 0.460 1.00 0.00 H new ATOM 0 HB3 SER A 35 -11.711 -13.867 -1.273 1.00 0.00 H new ATOM 0 HG SER A 35 -12.238 -16.076 -0.702 1.00 0.00 H new ATOM 330 N ARG A 36 -10.482 -11.754 -0.913 1.00 0.00 N ATOM 331 CA ARG A 36 -10.546 -10.280 -0.948 1.00 0.00 C ATOM 332 C ARG A 36 -9.139 -9.686 -1.206 1.00 0.00 C ATOM 333 O ARG A 36 -8.362 -10.217 -1.998 1.00 0.00 O ATOM 334 CB ARG A 36 -11.223 -9.786 0.353 1.00 0.00 C ATOM 335 CG ARG A 36 -10.356 -9.979 1.599 1.00 0.00 C ATOM 336 CD ARG A 36 -10.735 -9.220 2.826 1.00 0.00 C ATOM 337 NE ARG A 36 -9.805 -9.604 3.900 1.00 0.00 N ATOM 338 CZ ARG A 36 -10.010 -9.204 5.146 1.00 0.00 C ATOM 339 NH1 ARG A 36 -11.047 -8.424 5.431 1.00 0.00 N ATOM 340 NH2 ARG A 36 -9.192 -9.581 6.110 1.00 0.00 N ATOM 0 H ARG A 36 -11.126 -12.191 -1.572 1.00 0.00 H new ATOM 0 HA ARG A 36 -11.158 -9.928 -1.778 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -11.466 -8.729 0.249 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -12.165 -10.318 0.489 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -10.355 -11.040 1.847 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -9.332 -9.711 1.341 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -10.683 -8.147 2.642 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -11.762 -9.445 3.112 1.00 0.00 H new ATOM 0 HE ARG A 36 -8.995 -10.184 3.683 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -11.685 -8.133 4.690 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -11.205 -8.116 6.390 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -8.397 -10.184 5.898 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -9.355 -9.270 7.068 1.00 0.00 H new ATOM 347 N GLY A 37 -8.803 -8.678 -0.403 1.00 0.00 N ATOM 348 CA GLY A 37 -7.477 -8.064 -0.338 1.00 0.00 C ATOM 349 C GLY A 37 -7.712 -6.599 -0.584 1.00 0.00 C ATOM 350 O GLY A 37 -7.883 -6.352 -1.779 1.00 0.00 O ATOM 0 H GLY A 37 -9.468 -8.252 0.242 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -7.012 -8.231 0.634 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.809 -8.488 -1.088 1.00 0.00 H new ATOM 352 N LYS A 38 -8.090 -5.952 0.546 1.00 0.00 N ATOM 353 CA LYS A 38 -8.342 -4.513 0.772 1.00 0.00 C ATOM 354 C LYS A 38 -7.564 -3.767 1.857 1.00 0.00 C ATOM 355 O LYS A 38 -7.731 -2.586 2.152 1.00 0.00 O ATOM 356 CB LYS A 38 -9.787 -4.079 0.546 1.00 0.00 C ATOM 357 CG LYS A 38 -9.848 -2.588 0.218 1.00 0.00 C ATOM 358 CD LYS A 38 -11.314 -2.254 0.198 1.00 0.00 C ATOM 359 CE LYS A 38 -11.484 -0.775 0.468 1.00 0.00 C ATOM 360 NZ LYS A 38 -12.843 -0.389 0.122 1.00 0.00 N ATOM 0 H LYS A 38 -8.240 -6.481 1.405 1.00 0.00 H new ATOM 0 HA LYS A 38 -7.789 -4.098 -0.071 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -10.224 -4.656 -0.269 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -10.380 -4.287 1.437 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -9.319 -1.997 0.966 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -9.382 -2.376 -0.744 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -11.746 -2.513 -0.769 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -11.844 -2.838 0.951 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -11.285 -0.558 1.517 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -10.767 -0.199 -0.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -12.819 0.338 -0.621 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -13.363 -1.221 -0.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -13.321 -0.008 0.964 1.00 0.00 H new ATOM 365 N VAL A 39 -6.689 -4.550 2.452 1.00 0.00 N ATOM 366 CA VAL A 39 -5.970 -4.067 3.626 1.00 0.00 C ATOM 367 C VAL A 39 -4.471 -4.110 3.350 1.00 0.00 C ATOM 368 O VAL A 39 -3.741 -5.020 3.743 1.00 0.00 O ATOM 369 CB VAL A 39 -6.374 -4.892 4.843 1.00 0.00 C ATOM 370 CG1 VAL A 39 -5.556 -4.473 6.073 1.00 0.00 C ATOM 371 CG2 VAL A 39 -7.867 -4.797 5.182 1.00 0.00 C ATOM 0 H VAL A 39 -6.458 -5.499 2.158 1.00 0.00 H new ATOM 0 HA VAL A 39 -6.229 -3.031 3.842 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.166 -5.929 4.578 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.858 -5.072 6.932 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.496 -4.630 5.875 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -5.733 -3.419 6.286 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -8.081 -5.409 6.058 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -8.127 -3.760 5.392 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -8.455 -5.155 4.337 1.00 0.00 H new ATOM 373 N VAL A 40 -4.062 -3.035 2.701 1.00 0.00 N ATOM 374 CA VAL A 40 -2.641 -2.848 2.407 1.00 0.00 C ATOM 375 C VAL A 40 -2.119 -1.752 3.365 1.00 0.00 C ATOM 376 O VAL A 40 -2.773 -1.330 4.294 1.00 0.00 O ATOM 377 CB VAL A 40 -2.447 -2.560 0.908 1.00 0.00 C ATOM 378 CG1 VAL A 40 -1.010 -2.606 0.442 1.00 0.00 C ATOM 379 CG2 VAL A 40 -2.881 -3.708 0.041 1.00 0.00 C ATOM 0 H VAL A 40 -4.674 -2.289 2.371 1.00 0.00 H new ATOM 0 HA VAL A 40 -2.048 -3.745 2.587 1.00 0.00 H new ATOM 0 HB VAL A 40 -2.968 -1.606 0.822 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -0.967 -2.392 -0.626 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -0.427 -1.862 0.985 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -0.598 -3.598 0.630 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.723 -3.453 -1.007 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.297 -4.594 0.291 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -3.939 -3.912 0.209 1.00 0.00 H new ATOM 381 N GLU A 41 -0.862 -1.388 3.134 1.00 0.00 N ATOM 382 CA GLU A 41 -0.137 -0.350 3.875 1.00 0.00 C ATOM 383 C GLU A 41 0.443 0.723 2.998 1.00 0.00 C ATOM 384 O GLU A 41 0.087 1.866 3.309 1.00 0.00 O ATOM 385 CB GLU A 41 1.061 -0.902 4.601 1.00 0.00 C ATOM 386 CG GLU A 41 0.590 -1.708 5.781 1.00 0.00 C ATOM 387 CD GLU A 41 -0.115 -0.933 6.854 1.00 0.00 C ATOM 388 OE1 GLU A 41 -1.344 -0.747 6.732 1.00 0.00 O ATOM 389 OE2 GLU A 41 0.650 -0.611 7.779 1.00 0.00 O ATOM 0 H GLU A 41 -0.297 -1.819 2.402 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.898 0.048 4.546 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.653 -1.526 3.931 1.00 0.00 H new ATOM 0 HB3 GLU A 41 1.707 -0.090 4.934 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.080 -2.488 5.421 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.451 -2.207 6.225 1.00 0.00 H new ATOM 391 N LEU A 42 1.150 0.339 1.943 1.00 0.00 N ATOM 392 CA LEU A 42 1.563 1.251 0.856 1.00 0.00 C ATOM 393 C LEU A 42 1.214 2.715 1.064 1.00 0.00 C ATOM 394 O LEU A 42 0.235 3.263 0.653 1.00 0.00 O ATOM 395 CB LEU A 42 0.982 0.757 -0.445 1.00 0.00 C ATOM 396 CG LEU A 42 -0.484 0.566 -0.721 1.00 0.00 C ATOM 397 CD1 LEU A 42 -1.273 0.448 0.528 1.00 0.00 C ATOM 398 CD2 LEU A 42 -0.947 1.865 -1.213 1.00 0.00 C ATOM 0 H LEU A 42 1.462 -0.622 1.806 1.00 0.00 H new ATOM 0 HA LEU A 42 2.653 1.228 0.844 1.00 0.00 H new ATOM 0 HB2 LEU A 42 1.344 1.441 -1.213 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.450 -0.209 -0.633 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.602 -0.306 -1.365 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -2.326 0.311 0.282 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.920 -0.409 1.102 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.154 1.355 1.121 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -2.012 1.810 -1.439 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.776 2.625 -0.450 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -0.398 2.128 -2.117 1.00 0.00 H new ATOM 400 N GLY A 43 1.967 3.272 1.948 1.00 0.00 N ATOM 401 CA GLY A 43 1.604 4.467 2.675 1.00 0.00 C ATOM 402 C GLY A 43 2.746 5.381 2.819 1.00 0.00 C ATOM 403 O GLY A 43 2.542 6.382 3.514 1.00 0.00 O ATOM 0 H GLY A 43 2.885 2.906 2.202 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.792 4.977 2.156 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.229 4.194 3.661 1.00 0.00 H new ATOM 405 N CYS A 44 3.869 4.915 2.265 1.00 0.00 N ATOM 406 CA CYS A 44 5.270 5.324 2.507 1.00 0.00 C ATOM 407 C CYS A 44 5.316 5.779 3.951 1.00 0.00 C ATOM 408 O CYS A 44 4.463 5.426 4.758 1.00 0.00 O ATOM 409 CB CYS A 44 5.870 6.357 1.567 1.00 0.00 C ATOM 410 SG CYS A 44 4.620 7.584 1.666 1.00 0.00 S ATOM 0 H CYS A 44 3.824 4.171 1.569 1.00 0.00 H new ATOM 0 HA CYS A 44 5.907 4.465 2.298 1.00 0.00 H new ATOM 0 HB2 CYS A 44 6.841 6.718 1.904 1.00 0.00 H new ATOM 0 HB3 CYS A 44 6.006 5.976 0.555 1.00 0.00 H new ATOM 412 N ALA A 45 6.372 6.489 4.260 1.00 0.00 N ATOM 413 CA ALA A 45 6.646 6.812 5.661 1.00 0.00 C ATOM 414 C ALA A 45 8.025 7.440 5.756 1.00 0.00 C ATOM 415 O ALA A 45 8.686 7.185 6.756 1.00 0.00 O ATOM 416 CB ALA A 45 6.587 5.549 6.557 1.00 0.00 C ATOM 0 H ALA A 45 7.048 6.852 3.588 1.00 0.00 H new ATOM 0 HA ALA A 45 5.884 7.506 6.014 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.795 5.826 7.590 1.00 0.00 H new ATOM 0 HB2 ALA A 45 5.594 5.104 6.494 1.00 0.00 H new ATOM 0 HB3 ALA A 45 7.330 4.827 6.218 1.00 0.00 H new ATOM 418 N ALA A 46 8.424 8.225 4.741 1.00 0.00 N ATOM 419 CA ALA A 46 9.748 8.890 4.631 1.00 0.00 C ATOM 420 C ALA A 46 10.370 8.610 3.262 1.00 0.00 C ATOM 421 O ALA A 46 10.147 9.344 2.316 1.00 0.00 O ATOM 422 CB ALA A 46 10.809 8.580 5.716 1.00 0.00 C ATOM 0 H ALA A 46 7.819 8.425 3.945 1.00 0.00 H new ATOM 0 HA ALA A 46 9.495 9.939 4.783 1.00 0.00 H new ATOM 0 HB1 ALA A 46 11.721 9.137 5.503 1.00 0.00 H new ATOM 0 HB2 ALA A 46 10.426 8.872 6.694 1.00 0.00 H new ATOM 0 HB3 ALA A 46 11.028 7.512 5.716 1.00 0.00 H new ATOM 424 N THR A 47 11.144 7.542 3.154 1.00 0.00 N ATOM 425 CA THR A 47 11.833 7.196 1.899 1.00 0.00 C ATOM 426 C THR A 47 11.813 5.686 1.730 1.00 0.00 C ATOM 427 O THR A 47 12.870 5.084 1.803 1.00 0.00 O ATOM 428 CB THR A 47 13.284 7.738 1.915 1.00 0.00 C ATOM 429 OG1 THR A 47 13.230 9.160 1.905 1.00 0.00 O ATOM 430 CG2 THR A 47 14.170 7.310 0.733 1.00 0.00 C ATOM 0 H THR A 47 11.318 6.890 3.919 1.00 0.00 H new ATOM 0 HA THR A 47 11.320 7.656 1.054 1.00 0.00 H new ATOM 0 HB THR A 47 13.738 7.315 2.811 1.00 0.00 H new ATOM 0 HG1 THR A 47 14.141 9.522 1.917 1.00 0.00 H new ATOM 0 HG21 THR A 47 15.163 7.746 0.846 1.00 0.00 H new ATOM 0 HG22 THR A 47 14.251 6.223 0.714 1.00 0.00 H new ATOM 0 HG23 THR A 47 13.725 7.657 -0.200 1.00 0.00 H new ATOM 433 N CYS A 48 10.618 5.075 1.692 1.00 0.00 N ATOM 434 CA CYS A 48 10.478 3.610 1.495 1.00 0.00 C ATOM 435 C CYS A 48 11.690 2.863 2.069 1.00 0.00 C ATOM 436 O CYS A 48 12.685 2.634 1.374 1.00 0.00 O ATOM 437 CB CYS A 48 10.417 3.162 0.027 1.00 0.00 C ATOM 438 SG CYS A 48 9.817 1.455 -0.310 1.00 0.00 S ATOM 0 H CYS A 48 9.730 5.567 1.794 1.00 0.00 H new ATOM 0 HA CYS A 48 9.538 3.378 1.995 1.00 0.00 H new ATOM 0 HB2 CYS A 48 9.774 3.858 -0.512 1.00 0.00 H new ATOM 0 HB3 CYS A 48 11.417 3.258 -0.397 1.00 0.00 H new ATOM 440 N PRO A 49 11.666 2.670 3.387 1.00 0.00 N ATOM 441 CA PRO A 49 12.793 2.038 4.079 1.00 0.00 C ATOM 442 C PRO A 49 12.977 0.576 3.649 1.00 0.00 C ATOM 443 O PRO A 49 13.736 -0.147 4.286 1.00 0.00 O ATOM 444 CB PRO A 49 12.431 2.185 5.556 1.00 0.00 C ATOM 445 CG PRO A 49 10.902 2.180 5.578 1.00 0.00 C ATOM 446 CD PRO A 49 10.501 2.860 4.272 1.00 0.00 C ATOM 0 HA PRO A 49 13.753 2.499 3.847 1.00 0.00 H new ATOM 0 HB2 PRO A 49 12.839 1.366 6.148 1.00 0.00 H new ATOM 0 HB3 PRO A 49 12.831 3.109 5.973 1.00 0.00 H new ATOM 0 HG2 PRO A 49 10.509 1.165 5.634 1.00 0.00 H new ATOM 0 HG3 PRO A 49 10.515 2.720 6.442 1.00 0.00 H new ATOM 0 HD2 PRO A 49 9.603 2.410 3.849 1.00 0.00 H new ATOM 0 HD3 PRO A 49 10.286 3.918 4.424 1.00 0.00 H new ATOM 447 N SER A 50 12.155 0.137 2.687 1.00 0.00 N ATOM 448 CA SER A 50 12.147 -1.222 2.118 1.00 0.00 C ATOM 449 C SER A 50 11.355 -2.147 3.022 1.00 0.00 C ATOM 450 O SER A 50 10.415 -2.774 2.538 1.00 0.00 O ATOM 451 CB SER A 50 13.532 -1.848 1.936 1.00 0.00 C ATOM 452 OG SER A 50 14.267 -1.080 0.989 1.00 0.00 O ATOM 0 H SER A 50 11.449 0.740 2.266 1.00 0.00 H new ATOM 0 HA SER A 50 11.703 -1.111 1.129 1.00 0.00 H new ATOM 0 HB2 SER A 50 14.060 -1.877 2.889 1.00 0.00 H new ATOM 0 HB3 SER A 50 13.437 -2.878 1.593 1.00 0.00 H new ATOM 0 HG SER A 50 15.156 -1.474 0.868 1.00 0.00 H new ATOM 455 N LYS A 51 11.623 -2.044 4.331 1.00 0.00 N ATOM 456 CA LYS A 51 10.995 -2.866 5.376 1.00 0.00 C ATOM 457 C LYS A 51 11.474 -4.312 5.237 1.00 0.00 C ATOM 458 O LYS A 51 12.672 -4.567 5.165 1.00 0.00 O ATOM 459 CB LYS A 51 9.478 -2.784 5.264 1.00 0.00 C ATOM 460 CG LYS A 51 9.004 -1.357 5.312 1.00 0.00 C ATOM 461 CD LYS A 51 7.546 -1.573 5.050 1.00 0.00 C ATOM 462 CE LYS A 51 6.768 -1.812 6.352 1.00 0.00 C ATOM 463 NZ LYS A 51 5.320 -1.729 6.066 1.00 0.00 N ATOM 0 H LYS A 51 12.296 -1.373 4.701 1.00 0.00 H new ATOM 0 HA LYS A 51 11.282 -2.493 6.359 1.00 0.00 H new ATOM 0 HB2 LYS A 51 9.154 -3.246 4.331 1.00 0.00 H new ATOM 0 HB3 LYS A 51 9.020 -3.349 6.076 1.00 0.00 H new ATOM 0 HG2 LYS A 51 9.191 -0.886 6.277 1.00 0.00 H new ATOM 0 HG3 LYS A 51 9.478 -0.732 4.555 1.00 0.00 H new ATOM 0 HD2 LYS A 51 7.136 -0.705 4.534 1.00 0.00 H new ATOM 0 HD3 LYS A 51 7.418 -2.428 4.386 1.00 0.00 H new ATOM 0 HE2 LYS A 51 7.015 -2.790 6.765 1.00 0.00 H new ATOM 0 HE3 LYS A 51 7.048 -1.070 7.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 4.827 -1.321 6.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 5.165 -1.126 5.233 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 4.948 -2.682 5.878 1.00 0.00 H new ATOM 468 N LYS A 52 10.529 -5.232 5.319 1.00 0.00 N ATOM 469 CA LYS A 52 10.788 -6.656 5.252 1.00 0.00 C ATOM 470 C LYS A 52 9.991 -7.308 4.118 1.00 0.00 C ATOM 471 O LYS A 52 9.186 -6.634 3.465 1.00 0.00 O ATOM 472 CB LYS A 52 10.404 -7.169 6.637 1.00 0.00 C ATOM 473 CG LYS A 52 11.512 -6.832 7.622 1.00 0.00 C ATOM 474 CD LYS A 52 11.224 -7.562 8.920 1.00 0.00 C ATOM 475 CE LYS A 52 12.178 -7.047 9.987 1.00 0.00 C ATOM 476 NZ LYS A 52 11.948 -7.779 11.233 1.00 0.00 N ATOM 0 H LYS A 52 9.542 -5.004 5.436 1.00 0.00 H new ATOM 0 HA LYS A 52 11.825 -6.897 5.019 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.466 -6.716 6.958 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.244 -8.247 6.607 1.00 0.00 H new ATOM 0 HG2 LYS A 52 12.481 -7.132 7.223 1.00 0.00 H new ATOM 0 HG3 LYS A 52 11.557 -5.756 7.792 1.00 0.00 H new ATOM 0 HD2 LYS A 52 10.191 -7.398 9.225 1.00 0.00 H new ATOM 0 HD3 LYS A 52 11.350 -8.636 8.786 1.00 0.00 H new ATOM 0 HE2 LYS A 52 13.210 -7.175 9.661 1.00 0.00 H new ATOM 0 HE3 LYS A 52 12.024 -5.980 10.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 12.598 -7.430 11.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 10.966 -7.635 11.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 12.116 -8.793 11.076 1.00 0.00 H new ATOM 481 N PRO A 53 10.215 -8.608 3.917 1.00 0.00 N ATOM 482 CA PRO A 53 9.505 -9.387 2.901 1.00 0.00 C ATOM 483 C PRO A 53 8.053 -9.568 3.339 1.00 0.00 C ATOM 484 O PRO A 53 7.197 -8.811 2.882 1.00 0.00 O ATOM 485 CB PRO A 53 10.316 -10.683 2.793 1.00 0.00 C ATOM 486 CG PRO A 53 10.901 -10.894 4.189 1.00 0.00 C ATOM 487 CD PRO A 53 11.202 -9.468 4.618 1.00 0.00 C ATOM 0 HA PRO A 53 9.436 -8.921 1.918 1.00 0.00 H new ATOM 0 HB2 PRO A 53 9.685 -11.521 2.498 1.00 0.00 H new ATOM 0 HB3 PRO A 53 11.102 -10.596 2.043 1.00 0.00 H new ATOM 0 HG2 PRO A 53 10.194 -11.382 4.859 1.00 0.00 H new ATOM 0 HG3 PRO A 53 11.798 -11.513 4.167 1.00 0.00 H new ATOM 0 HD2 PRO A 53 11.114 -9.360 5.699 1.00 0.00 H new ATOM 0 HD3 PRO A 53 12.221 -9.188 4.351 1.00 0.00 H new ATOM 488 N TYR A 54 7.847 -10.449 4.328 1.00 0.00 N ATOM 489 CA TYR A 54 6.530 -10.851 4.859 1.00 0.00 C ATOM 490 C TYR A 54 5.509 -10.906 3.715 1.00 0.00 C ATOM 491 O TYR A 54 5.928 -10.985 2.572 1.00 0.00 O ATOM 492 CB TYR A 54 6.154 -9.857 5.966 1.00 0.00 C ATOM 493 CG TYR A 54 4.785 -10.162 6.584 1.00 0.00 C ATOM 494 CD1 TYR A 54 4.624 -11.309 7.347 1.00 0.00 C ATOM 495 CD2 TYR A 54 3.686 -9.384 6.241 1.00 0.00 C ATOM 496 CE1 TYR A 54 3.361 -11.675 7.781 1.00 0.00 C ATOM 497 CE2 TYR A 54 2.417 -9.760 6.665 1.00 0.00 C ATOM 498 CZ TYR A 54 2.268 -10.903 7.428 1.00 0.00 C ATOM 499 OH TYR A 54 1.049 -11.224 7.899 1.00 0.00 O ATOM 0 H TYR A 54 8.619 -10.920 4.800 1.00 0.00 H new ATOM 0 HA TYR A 54 6.550 -11.851 5.293 1.00 0.00 H new ATOM 0 HB2 TYR A 54 6.915 -9.881 6.746 1.00 0.00 H new ATOM 0 HB3 TYR A 54 6.148 -8.847 5.557 1.00 0.00 H new ATOM 0 HD1 TYR A 54 5.481 -11.915 7.602 1.00 0.00 H new ATOM 0 HD2 TYR A 54 3.817 -8.491 5.648 1.00 0.00 H new ATOM 0 HE1 TYR A 54 3.230 -12.557 8.391 1.00 0.00 H new ATOM 0 HE2 TYR A 54 1.555 -9.165 6.401 1.00 0.00 H new ATOM 0 HH TYR A 54 0.797 -10.597 8.608 1.00 0.00 H new ATOM 506 N GLU A 55 4.220 -10.870 4.035 1.00 0.00 N ATOM 507 CA GLU A 55 3.097 -10.801 3.096 1.00 0.00 C ATOM 508 C GLU A 55 3.521 -10.213 1.735 1.00 0.00 C ATOM 509 O GLU A 55 4.140 -10.875 0.916 1.00 0.00 O ATOM 510 CB GLU A 55 1.972 -9.962 3.719 1.00 0.00 C ATOM 511 CG GLU A 55 0.607 -10.476 3.317 1.00 0.00 C ATOM 512 CD GLU A 55 0.515 -10.384 1.807 1.00 0.00 C ATOM 513 OE1 GLU A 55 0.892 -11.357 1.122 1.00 0.00 O ATOM 514 OE2 GLU A 55 0.141 -9.271 1.388 1.00 0.00 O ATOM 0 H GLU A 55 3.910 -10.889 5.007 1.00 0.00 H new ATOM 0 HA GLU A 55 2.742 -11.814 2.907 1.00 0.00 H new ATOM 0 HB2 GLU A 55 2.063 -9.980 4.805 1.00 0.00 H new ATOM 0 HB3 GLU A 55 2.077 -8.923 3.407 1.00 0.00 H new ATOM 0 HG2 GLU A 55 0.472 -11.506 3.648 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -0.179 -9.885 3.786 1.00 0.00 H new ATOM 516 N GLU A 56 3.113 -8.983 1.478 1.00 0.00 N ATOM 517 CA GLU A 56 3.432 -8.317 0.220 1.00 0.00 C ATOM 518 C GLU A 56 4.126 -7.020 0.556 1.00 0.00 C ATOM 519 O GLU A 56 3.827 -6.417 1.583 1.00 0.00 O ATOM 520 CB GLU A 56 2.158 -8.041 -0.570 1.00 0.00 C ATOM 521 CG GLU A 56 1.574 -9.337 -1.132 1.00 0.00 C ATOM 522 CD GLU A 56 2.465 -9.946 -2.201 1.00 0.00 C ATOM 523 OE1 GLU A 56 3.387 -10.705 -1.840 1.00 0.00 O ATOM 524 OE2 GLU A 56 2.212 -9.573 -3.364 1.00 0.00 O ATOM 0 H GLU A 56 2.558 -8.421 2.123 1.00 0.00 H new ATOM 0 HA GLU A 56 4.075 -8.949 -0.393 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.424 -7.556 0.073 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.373 -7.351 -1.386 1.00 0.00 H new ATOM 0 HG2 GLU A 56 1.437 -10.054 -0.322 1.00 0.00 H new ATOM 0 HG3 GLU A 56 0.588 -9.138 -1.552 1.00 0.00 H new ATOM 526 N VAL A 57 4.995 -6.622 -0.357 1.00 0.00 N ATOM 527 CA VAL A 57 5.818 -5.403 -0.217 1.00 0.00 C ATOM 528 C VAL A 57 6.251 -5.014 -1.636 1.00 0.00 C ATOM 529 O VAL A 57 5.913 -5.667 -2.615 1.00 0.00 O ATOM 530 CB VAL A 57 7.051 -5.669 0.683 1.00 0.00 C ATOM 531 CG1 VAL A 57 8.085 -4.545 0.825 1.00 0.00 C ATOM 532 CG2 VAL A 57 6.633 -5.868 2.118 1.00 0.00 C ATOM 0 H VAL A 57 5.161 -7.129 -1.226 1.00 0.00 H new ATOM 0 HA VAL A 57 5.255 -4.600 0.258 1.00 0.00 H new ATOM 0 HB VAL A 57 7.492 -6.524 0.170 1.00 0.00 H new ATOM 0 HG11 VAL A 57 8.890 -4.872 1.483 1.00 0.00 H new ATOM 0 HG12 VAL A 57 8.494 -4.301 -0.155 1.00 0.00 H new ATOM 0 HG13 VAL A 57 7.607 -3.662 1.249 1.00 0.00 H new ATOM 0 HG21 VAL A 57 7.515 -6.053 2.731 1.00 0.00 H new ATOM 0 HG22 VAL A 57 6.123 -4.973 2.476 1.00 0.00 H new ATOM 0 HG23 VAL A 57 5.958 -6.721 2.185 1.00 0.00 H new ATOM 534 N THR A 58 6.954 -3.889 -1.697 1.00 0.00 N ATOM 535 CA THR A 58 7.581 -3.356 -2.916 1.00 0.00 C ATOM 536 C THR A 58 8.251 -2.019 -2.562 1.00 0.00 C ATOM 537 O THR A 58 8.368 -1.692 -1.384 1.00 0.00 O ATOM 538 CB THR A 58 6.492 -3.226 -3.988 1.00 0.00 C ATOM 539 OG1 THR A 58 6.953 -2.674 -5.210 1.00 0.00 O ATOM 540 CG2 THR A 58 5.443 -2.282 -3.500 1.00 0.00 C ATOM 0 H THR A 58 7.112 -3.300 -0.879 1.00 0.00 H new ATOM 0 HA THR A 58 8.356 -4.011 -3.314 1.00 0.00 H new ATOM 0 HB THR A 58 6.132 -4.239 -4.165 1.00 0.00 H new ATOM 0 HG1 THR A 58 6.210 -2.622 -5.846 1.00 0.00 H new ATOM 0 HG21 THR A 58 4.663 -2.182 -4.255 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.008 -2.667 -2.578 1.00 0.00 H new ATOM 0 HG23 THR A 58 5.891 -1.307 -3.310 1.00 0.00 H new ATOM 543 N CYS A 59 8.390 -1.177 -3.579 1.00 0.00 N ATOM 544 CA CYS A 59 9.030 0.140 -3.525 1.00 0.00 C ATOM 545 C CYS A 59 9.048 0.724 -4.940 1.00 0.00 C ATOM 546 O CYS A 59 9.819 0.311 -5.806 1.00 0.00 O ATOM 547 CB CYS A 59 10.471 0.032 -2.999 1.00 0.00 C ATOM 548 SG CYS A 59 10.741 -0.151 -1.194 1.00 0.00 S ATOM 0 H CYS A 59 8.044 -1.402 -4.512 1.00 0.00 H new ATOM 0 HA CYS A 59 8.469 0.783 -2.847 1.00 0.00 H new ATOM 0 HB2 CYS A 59 10.939 -0.821 -3.491 1.00 0.00 H new ATOM 0 HB3 CYS A 59 11.009 0.922 -3.325 1.00 0.00 H new ATOM 550 N CYS A 60 8.107 1.623 -5.174 1.00 0.00 N ATOM 551 CA CYS A 60 8.032 2.308 -6.477 1.00 0.00 C ATOM 552 C CYS A 60 8.472 3.738 -6.334 1.00 0.00 C ATOM 553 O CYS A 60 9.130 3.952 -5.344 1.00 0.00 O ATOM 554 CB CYS A 60 6.616 2.233 -6.956 1.00 0.00 C ATOM 555 SG CYS A 60 6.468 0.510 -7.571 1.00 0.00 S ATOM 0 H CYS A 60 7.392 1.900 -4.501 1.00 0.00 H new ATOM 0 HA CYS A 60 8.693 1.829 -7.200 1.00 0.00 H new ATOM 0 HB2 CYS A 60 5.908 2.435 -6.152 1.00 0.00 H new ATOM 0 HB3 CYS A 60 6.419 2.960 -7.744 1.00 0.00 H new ATOM 557 N SER A 61 8.047 4.653 -7.193 1.00 0.00 N ATOM 558 CA SER A 61 8.440 6.086 -7.188 1.00 0.00 C ATOM 559 C SER A 61 8.431 6.661 -8.604 1.00 0.00 C ATOM 560 O SER A 61 9.359 7.306 -9.092 1.00 0.00 O ATOM 561 CB SER A 61 9.877 6.305 -6.722 1.00 0.00 C ATOM 562 OG SER A 61 10.097 7.676 -6.405 1.00 0.00 O ATOM 0 H SER A 61 7.396 4.427 -7.945 1.00 0.00 H new ATOM 0 HA SER A 61 7.722 6.562 -6.520 1.00 0.00 H new ATOM 0 HB2 SER A 61 10.080 5.687 -5.848 1.00 0.00 H new ATOM 0 HB3 SER A 61 10.570 5.991 -7.502 1.00 0.00 H new ATOM 0 HG SER A 61 10.055 8.212 -7.224 1.00 0.00 H new ATOM 565 N THR A 62 7.375 6.343 -9.327 1.00 0.00 N ATOM 566 CA THR A 62 7.276 6.807 -10.725 1.00 0.00 C ATOM 567 C THR A 62 5.901 7.406 -10.952 1.00 0.00 C ATOM 568 O THR A 62 5.344 7.164 -12.010 1.00 0.00 O ATOM 569 CB THR A 62 7.588 5.667 -11.727 1.00 0.00 C ATOM 570 OG1 THR A 62 8.954 5.313 -11.557 1.00 0.00 O ATOM 571 CG2 THR A 62 7.435 5.954 -13.231 1.00 0.00 C ATOM 0 H THR A 62 6.589 5.784 -8.997 1.00 0.00 H new ATOM 0 HA THR A 62 8.026 7.577 -10.902 1.00 0.00 H new ATOM 0 HB THR A 62 6.843 4.908 -11.489 1.00 0.00 H new ATOM 0 HG1 THR A 62 9.184 4.590 -12.178 1.00 0.00 H new ATOM 0 HG21 THR A 62 7.689 5.060 -13.800 1.00 0.00 H new ATOM 0 HG22 THR A 62 6.405 6.239 -13.444 1.00 0.00 H new ATOM 0 HG23 THR A 62 8.103 6.767 -13.516 1.00 0.00 H new ATOM 574 N ASP A 63 5.333 8.063 -9.937 1.00 0.00 N ATOM 575 CA ASP A 63 3.973 8.647 -9.980 1.00 0.00 C ATOM 576 C ASP A 63 3.063 7.820 -9.091 1.00 0.00 C ATOM 577 O ASP A 63 2.022 8.312 -8.716 1.00 0.00 O ATOM 578 CB ASP A 63 3.319 8.647 -11.369 1.00 0.00 C ATOM 579 CG ASP A 63 2.135 9.522 -11.593 1.00 0.00 C ATOM 580 OD1 ASP A 63 1.050 9.014 -11.248 1.00 0.00 O ATOM 581 OD2 ASP A 63 2.394 10.619 -12.122 1.00 0.00 O ATOM 0 H ASP A 63 5.805 8.211 -9.045 1.00 0.00 H new ATOM 0 HA ASP A 63 4.091 9.682 -9.661 1.00 0.00 H new ATOM 0 HB2 ASP A 63 4.082 8.928 -12.095 1.00 0.00 H new ATOM 0 HB3 ASP A 63 3.023 7.623 -11.597 1.00 0.00 H new ATOM 583 N LYS A 64 3.325 6.540 -8.919 1.00 0.00 N ATOM 584 CA LYS A 64 2.482 5.651 -8.107 1.00 0.00 C ATOM 585 C LYS A 64 2.937 4.227 -8.334 1.00 0.00 C ATOM 586 O LYS A 64 3.821 4.028 -9.168 1.00 0.00 O ATOM 587 CB LYS A 64 1.056 5.716 -8.606 1.00 0.00 C ATOM 588 CG LYS A 64 0.082 5.114 -7.646 1.00 0.00 C ATOM 589 CD LYS A 64 -1.111 5.340 -8.509 1.00 0.00 C ATOM 590 CE LYS A 64 -2.184 4.589 -7.681 1.00 0.00 C ATOM 591 NZ LYS A 64 -3.463 4.402 -7.833 1.00 0.00 N ATOM 0 H LYS A 64 4.131 6.074 -9.336 1.00 0.00 H new ATOM 0 HA LYS A 64 2.551 5.949 -7.061 1.00 0.00 H new ATOM 0 HB2 LYS A 64 0.786 6.756 -8.787 1.00 0.00 H new ATOM 0 HB3 LYS A 64 0.986 5.197 -9.562 1.00 0.00 H new ATOM 0 HG2 LYS A 64 0.273 4.063 -7.430 1.00 0.00 H new ATOM 0 HG3 LYS A 64 0.034 5.632 -6.688 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -1.343 6.398 -8.631 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -0.988 4.923 -9.509 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -1.785 3.578 -7.602 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -2.107 5.041 -6.692 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -3.814 3.775 -7.081 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -3.956 5.316 -7.780 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -3.642 3.965 -8.760 1.00 0.00 H new ATOM 596 N CYS A 65 2.427 3.354 -7.462 1.00 0.00 N ATOM 597 CA CYS A 65 2.601 1.898 -7.540 1.00 0.00 C ATOM 598 C CYS A 65 2.279 1.235 -6.214 1.00 0.00 C ATOM 599 O CYS A 65 3.093 0.628 -5.519 1.00 0.00 O ATOM 600 CB CYS A 65 4.039 1.650 -7.826 1.00 0.00 C ATOM 601 SG CYS A 65 4.577 -0.047 -8.052 1.00 0.00 S ATOM 0 H CYS A 65 1.867 3.646 -6.661 1.00 0.00 H new ATOM 0 HA CYS A 65 1.938 1.494 -8.305 1.00 0.00 H new ATOM 0 HB2 CYS A 65 4.300 2.205 -8.727 1.00 0.00 H new ATOM 0 HB3 CYS A 65 4.620 2.078 -7.009 1.00 0.00 H new ATOM 603 N ASN A 66 1.093 1.605 -5.796 1.00 0.00 N ATOM 604 CA ASN A 66 0.535 1.065 -4.573 1.00 0.00 C ATOM 605 C ASN A 66 -0.986 1.090 -4.626 1.00 0.00 C ATOM 606 O ASN A 66 -1.623 1.593 -3.727 1.00 0.00 O ATOM 607 CB ASN A 66 1.212 1.855 -3.469 1.00 0.00 C ATOM 608 CG ASN A 66 0.826 3.305 -3.504 1.00 0.00 C ATOM 609 OD1 ASN A 66 0.050 3.939 -2.814 1.00 0.00 O ATOM 610 ND2 ASN A 66 1.385 3.866 -4.507 1.00 0.00 N ATOM 0 H ASN A 66 0.495 2.275 -6.280 1.00 0.00 H new ATOM 0 HA ASN A 66 0.730 0.007 -4.397 1.00 0.00 H new ATOM 0 HB2 ASN A 66 0.944 1.431 -2.501 1.00 0.00 H new ATOM 0 HB3 ASN A 66 2.294 1.764 -3.568 1.00 0.00 H new ATOM 0 HD21 ASN A 66 1.180 4.841 -4.726 1.00 0.00 H new ATOM 0 HD22 ASN A 66 2.036 3.339 -5.089 1.00 0.00 H new ATOM 614 N PRO A 67 -1.563 0.609 -5.722 1.00 0.00 N ATOM 615 CA PRO A 67 -2.996 0.585 -5.930 1.00 0.00 C ATOM 616 C PRO A 67 -3.696 -0.333 -4.977 1.00 0.00 C ATOM 617 O PRO A 67 -3.283 -0.433 -3.818 1.00 0.00 O ATOM 618 CB PRO A 67 -3.235 0.517 -7.427 1.00 0.00 C ATOM 619 CG PRO A 67 -2.081 -0.382 -7.831 1.00 0.00 C ATOM 620 CD PRO A 67 -0.940 -0.014 -6.895 1.00 0.00 C ATOM 0 HA PRO A 67 -3.514 1.498 -5.637 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -4.206 0.088 -7.676 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -3.188 1.497 -7.903 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -2.348 -1.434 -7.731 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -1.803 -0.221 -8.873 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -0.369 -0.898 -6.610 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -0.245 0.673 -7.378 1.00 0.00 H new ATOM 621 N HIS A 68 -4.824 -0.829 -5.466 1.00 0.00 N ATOM 622 CA HIS A 68 -5.580 -1.841 -4.753 1.00 0.00 C ATOM 623 C HIS A 68 -6.922 -2.043 -5.451 1.00 0.00 C ATOM 624 O HIS A 68 -7.692 -1.084 -5.578 1.00 0.00 O ATOM 625 CB HIS A 68 -5.788 -1.345 -3.331 1.00 0.00 C ATOM 626 CG HIS A 68 -6.234 -2.441 -2.464 1.00 0.00 C ATOM 627 ND1 HIS A 68 -5.469 -3.280 -1.780 1.00 0.00 N flip ATOM 628 CD2 HIS A 68 -7.506 -2.714 -2.428 1.00 0.00 C flip ATOM 629 CE1 HIS A 68 -6.292 -4.139 -1.254 1.00 0.00 C flip ATOM 630 NE2 HIS A 68 -7.469 -3.790 -1.774 1.00 0.00 N flip ATOM 0 H HIS A 68 -5.234 -0.544 -6.356 1.00 0.00 H new ATOM 0 HA HIS A 68 -5.051 -2.794 -4.738 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -4.859 -0.925 -2.947 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -6.527 -0.544 -3.324 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -8.347 -2.176 -2.839 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -6.075 -4.941 -0.564 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -8.301 -4.367 -1.648 1.00 0.00 H new ATOM 633 N PRO A 69 -7.158 -3.272 -5.900 1.00 0.00 N ATOM 634 CA PRO A 69 -8.408 -3.636 -6.584 1.00 0.00 C ATOM 635 C PRO A 69 -9.550 -3.702 -5.566 1.00 0.00 C ATOM 636 O PRO A 69 -9.389 -3.226 -4.445 1.00 0.00 O ATOM 637 CB PRO A 69 -8.074 -4.985 -7.220 1.00 0.00 C ATOM 638 CG PRO A 69 -7.051 -5.619 -6.274 1.00 0.00 C ATOM 639 CD PRO A 69 -6.252 -4.432 -5.749 1.00 0.00 C ATOM 0 HA PRO A 69 -8.747 -2.923 -7.335 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -8.963 -5.608 -7.317 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -7.662 -4.859 -8.221 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -7.538 -6.162 -5.464 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -6.412 -6.331 -6.796 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -5.965 -4.577 -4.707 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -5.332 -4.292 -6.316 1.00 0.00 H new ATOM 640 N LYS A 70 -10.660 -4.322 -5.966 1.00 0.00 N ATOM 641 CA LYS A 70 -11.838 -4.537 -5.109 1.00 0.00 C ATOM 642 C LYS A 70 -12.311 -3.183 -4.565 1.00 0.00 C ATOM 643 O LYS A 70 -12.954 -2.426 -5.291 1.00 0.00 O ATOM 644 CB LYS A 70 -11.503 -5.538 -3.992 1.00 0.00 C ATOM 645 CG LYS A 70 -12.770 -5.879 -3.214 1.00 0.00 C ATOM 646 CD LYS A 70 -12.410 -6.674 -1.971 1.00 0.00 C ATOM 647 CE LYS A 70 -13.693 -7.040 -1.236 1.00 0.00 C ATOM 648 NZ LYS A 70 -13.356 -7.713 0.019 1.00 0.00 N ATOM 0 H LYS A 70 -10.773 -4.697 -6.908 1.00 0.00 H new ATOM 0 HA LYS A 70 -12.655 -4.972 -5.684 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -11.071 -6.443 -4.419 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -10.756 -5.114 -3.322 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -13.293 -4.965 -2.934 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -13.450 -6.455 -3.842 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -11.861 -7.575 -2.245 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -11.758 -6.088 -1.324 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -14.279 -6.143 -1.035 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -14.309 -7.691 -1.857 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -14.058 -7.465 0.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -13.359 -8.743 -0.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -12.412 -7.411 0.332 1.00 0.00 H new ATOM 653 N GLN A 71 -11.856 -2.849 -3.359 1.00 0.00 N ATOM 654 CA GLN A 71 -12.172 -1.563 -2.748 1.00 0.00 C ATOM 655 C GLN A 71 -13.670 -1.526 -2.449 1.00 0.00 C ATOM 656 O GLN A 71 -14.311 -2.557 -2.239 1.00 0.00 O ATOM 657 CB GLN A 71 -11.696 -0.390 -3.624 1.00 0.00 C ATOM 658 CG GLN A 71 -10.174 -0.332 -3.716 1.00 0.00 C ATOM 659 CD GLN A 71 -9.551 0.157 -2.411 1.00 0.00 C ATOM 660 OE1 GLN A 71 -8.253 0.217 -2.353 1.00 0.00 O flip ATOM 661 NE2 GLN A 71 -10.193 0.673 -1.517 1.00 0.00 N flip ATOM 0 H GLN A 71 -11.267 -3.453 -2.786 1.00 0.00 H new ATOM 0 HA GLN A 71 -11.633 -1.450 -1.808 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -12.117 -0.489 -4.624 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -12.071 0.547 -3.212 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -9.785 -1.321 -3.957 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -9.883 0.332 -4.530 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -11.212 0.641 -1.537 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -9.712 1.138 -0.747 1.00 0.00 H new ATOM 665 N ARG A 72 -14.136 -0.308 -2.253 1.00 0.00 N ATOM 666 CA ARG A 72 -15.543 -0.056 -1.974 1.00 0.00 C ATOM 667 C ARG A 72 -15.958 1.240 -2.673 1.00 0.00 C ATOM 668 O ARG A 72 -15.391 2.315 -2.439 1.00 0.00 O ATOM 669 CB ARG A 72 -15.833 0.008 -0.472 1.00 0.00 C ATOM 670 CG ARG A 72 -15.223 1.260 0.156 1.00 0.00 C ATOM 671 CD ARG A 72 -15.773 1.474 1.535 1.00 0.00 C ATOM 672 NE ARG A 72 -15.344 2.799 1.999 1.00 0.00 N ATOM 673 CZ ARG A 72 -15.506 3.204 3.251 1.00 0.00 C ATOM 674 NH1 ARG A 72 -16.065 2.410 4.158 1.00 0.00 N ATOM 675 NH2 ARG A 72 -15.124 4.421 3.599 1.00 0.00 N ATOM 0 H ARG A 72 -13.558 0.532 -2.282 1.00 0.00 H new ATOM 0 HA ARG A 72 -16.131 -0.889 -2.361 1.00 0.00 H new ATOM 0 HB2 ARG A 72 -16.910 0.003 -0.307 1.00 0.00 H new ATOM 0 HB3 ARG A 72 -15.431 -0.880 0.017 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -14.139 1.160 0.202 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -15.437 2.128 -0.467 1.00 0.00 H new ATOM 0 HD2 ARG A 72 -16.861 1.409 1.525 1.00 0.00 H new ATOM 0 HD3 ARG A 72 -15.413 0.699 2.212 1.00 0.00 H new ATOM 0 HE ARG A 72 -14.904 3.433 1.332 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -16.376 1.475 3.895 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -16.183 2.736 5.117 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -14.707 5.042 2.906 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -15.246 4.738 4.561 1.00 0.00 H new ATOM 682 N PRO A 73 -16.997 1.138 -3.490 1.00 0.00 N ATOM 683 CA PRO A 73 -17.564 2.304 -4.179 1.00 0.00 C ATOM 684 C PRO A 73 -18.412 3.173 -3.228 1.00 0.00 C ATOM 685 O PRO A 73 -19.490 3.638 -3.584 1.00 0.00 O ATOM 686 CB PRO A 73 -18.348 1.666 -5.325 1.00 0.00 C ATOM 687 CG PRO A 73 -18.819 0.322 -4.763 1.00 0.00 C ATOM 688 CD PRO A 73 -17.678 -0.121 -3.857 1.00 0.00 C ATOM 0 HA PRO A 73 -16.823 3.014 -4.547 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -19.191 2.289 -5.625 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -17.722 1.530 -6.207 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -19.751 0.427 -4.208 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -19.001 -0.401 -5.558 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -18.049 -0.644 -2.976 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -17.002 -0.804 -4.372 1.00 0.00 H new ATOM 689 N GLY A 74 -17.893 3.371 -2.007 1.00 0.00 N ATOM 690 CA GLY A 74 -18.613 4.102 -0.945 1.00 0.00 C ATOM 691 C GLY A 74 -18.139 3.733 0.463 1.00 0.00 C ATOM 692 O GLY A 74 -17.270 4.485 0.949 1.00 0.00 O ATOM 693 OXT GLY A 74 -18.625 2.699 0.972 1.00 99.99 O ATOM 0 H GLY A 74 -16.972 3.034 -1.726 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -18.483 5.173 -1.097 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -19.680 3.895 -1.029 1.00 0.00 H new