USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=22 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 HD1:sc= -14.7! C(o=-26!,f=-35!) USER MOD Set 1.2: A 71 GLN : amide:sc= -11! C(o=-26!,f=-25!) USER MOD Set 2.1: A 24 TYR OH : rot -118:sc= -3.5! USER MOD Set 2.2: A 26 LYS NZ :NH3+ 155:sc= -1.53 (180deg=-3.22!) USER MOD Set 2.3: A 51 LYS NZ :NH3+ 151:sc= -7.03! (180deg=-9.54!) USER MOD Set 3.1: A 5 THR OG1 : rot -86:sc= -7.25! USER MOD Set 3.2: A 64 LYS NZ :NH3+ 170:sc= 0.483! (180deg=0.319) USER MOD Single : A 4 HIS : no HE2:sc= -7.34! C(o=-7.3!,f=-6.8!) 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 7:sc= 0.985 USER MOD Single : A 15 THR OG1 : rot -89:sc= 1.19 USER MOD Single : A 27 MET CE :methyl -156:sc= -0.419 (180deg=-1.88!) USER MOD Single : A 34 SER OG : rot 28:sc= 0.303 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -136:sc= -9.94! (180deg=-14!) 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 90:sc= -0.702 USER MOD Single : A 58 THR OG1 : rot -124:sc= 0.856 USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= -15.4! C(o=-15!,f=-15!) USER MOD Single : A 70 LYS NZ :NH3+ 149:sc= -5.83! (180deg=-6.48!) USER MOD ----------------------------------------------------------------- ATOM 12 N VAL A 2 3.716 11.488 -5.085 1.00 0.00 N ATOM 13 CA VAL A 2 4.226 10.259 -5.709 1.00 0.00 C ATOM 14 C VAL A 2 3.064 9.309 -5.829 1.00 0.00 C ATOM 15 O VAL A 2 2.201 9.597 -6.626 1.00 0.00 O ATOM 16 CB VAL A 2 5.360 9.630 -4.887 1.00 0.00 C ATOM 17 CG1 VAL A 2 5.211 10.032 -3.401 1.00 0.00 C ATOM 18 CG2 VAL A 2 5.599 8.141 -5.280 1.00 0.00 C ATOM 0 HA VAL A 2 4.649 10.486 -6.688 1.00 0.00 H new ATOM 0 HB VAL A 2 6.339 10.040 -5.136 1.00 0.00 H new ATOM 0 HG11 VAL A 2 6.017 9.584 -2.820 1.00 0.00 H new ATOM 0 HG12 VAL A 2 5.259 11.117 -3.311 1.00 0.00 H new ATOM 0 HG13 VAL A 2 4.252 9.678 -3.023 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.409 7.731 -4.677 1.00 0.00 H new ATOM 0 HG22 VAL A 2 4.689 7.568 -5.104 1.00 0.00 H new ATOM 0 HG23 VAL A 2 5.867 8.082 -6.335 1.00 0.00 H new ATOM 20 N CYS A 3 2.899 8.371 -4.943 1.00 0.00 N ATOM 21 CA CYS A 3 1.968 7.286 -5.103 1.00 0.00 C ATOM 22 C CYS A 3 0.619 7.922 -4.975 1.00 0.00 C ATOM 23 O CYS A 3 0.440 8.759 -4.121 1.00 0.00 O ATOM 24 CB CYS A 3 2.200 6.400 -3.932 1.00 0.00 C ATOM 25 SG CYS A 3 1.735 6.905 -2.251 1.00 0.00 S ATOM 0 H CYS A 3 3.420 8.336 -4.067 1.00 0.00 H new ATOM 0 HA CYS A 3 2.061 6.733 -6.037 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.681 5.463 -4.136 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.266 6.175 -3.911 1.00 0.00 H new ATOM 27 N HIS A 4 -0.290 7.434 -5.762 1.00 0.00 N ATOM 28 CA HIS A 4 -1.622 8.025 -5.800 1.00 0.00 C ATOM 29 C HIS A 4 -2.686 6.946 -5.636 1.00 0.00 C ATOM 30 O HIS A 4 -3.530 6.762 -6.505 1.00 0.00 O ATOM 31 CB HIS A 4 -1.819 8.823 -7.097 1.00 0.00 C ATOM 32 CG HIS A 4 -0.862 9.990 -7.302 1.00 0.00 C ATOM 33 ND1 HIS A 4 0.041 10.035 -8.272 1.00 0.00 N ATOM 34 CD2 HIS A 4 -0.786 11.151 -6.661 1.00 0.00 C ATOM 35 CE1 HIS A 4 0.669 11.202 -8.219 1.00 0.00 C ATOM 36 NE2 HIS A 4 0.167 11.898 -7.204 1.00 0.00 N ATOM 0 H HIS A 4 -0.152 6.638 -6.385 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.724 8.721 -4.967 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -1.718 8.141 -7.941 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.840 9.205 -7.116 1.00 0.00 H new ATOM 0 HD1 HIS A 4 0.223 9.293 -8.948 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -1.405 11.442 -5.826 1.00 0.00 H new ATOM 0 HE1 HIS A 4 1.453 11.530 -8.885 1.00 0.00 H new ATOM 39 N THR A 5 -2.557 6.176 -4.546 1.00 0.00 N ATOM 40 CA THR A 5 -3.481 5.084 -4.236 1.00 0.00 C ATOM 41 C THR A 5 -3.781 4.982 -2.714 1.00 0.00 C ATOM 42 O THR A 5 -4.592 5.833 -2.312 1.00 0.00 O ATOM 43 CB THR A 5 -3.068 3.663 -4.509 1.00 0.00 C ATOM 44 OG1 THR A 5 -3.339 3.292 -5.769 1.00 0.00 O ATOM 45 CG2 THR A 5 -4.289 2.760 -4.309 1.00 0.00 C ATOM 0 H THR A 5 -1.812 6.294 -3.860 1.00 0.00 H new ATOM 0 HA THR A 5 -4.291 5.384 -4.901 1.00 0.00 H new ATOM 0 HB THR A 5 -2.092 3.603 -4.028 1.00 0.00 H new ATOM 0 HG1 THR A 5 -4.261 2.965 -5.823 1.00 0.00 H new ATOM 0 HG21 THR A 5 -4.011 1.724 -4.502 1.00 0.00 H new ATOM 0 HG22 THR A 5 -4.647 2.854 -3.284 1.00 0.00 H new ATOM 0 HG23 THR A 5 -5.079 3.058 -4.998 1.00 0.00 H new ATOM 48 N THR A 6 -3.321 3.960 -2.126 1.00 0.00 N ATOM 49 CA THR A 6 -3.742 3.643 -0.707 1.00 0.00 C ATOM 50 C THR A 6 -2.649 4.414 -0.032 1.00 0.00 C ATOM 51 O THR A 6 -2.297 5.562 -0.596 1.00 0.00 O ATOM 52 CB THR A 6 -3.772 2.125 -0.396 1.00 0.00 C ATOM 53 OG1 THR A 6 -4.441 1.213 -1.256 1.00 0.00 O ATOM 54 CG2 THR A 6 -4.035 1.726 1.055 1.00 0.00 C ATOM 0 H THR A 6 -2.662 3.300 -2.539 1.00 0.00 H new ATOM 0 HA THR A 6 -4.758 3.906 -0.413 1.00 0.00 H new ATOM 0 HB THR A 6 -2.717 1.996 -0.639 1.00 0.00 H new ATOM 0 HG1 THR A 6 -4.221 0.295 -0.994 1.00 0.00 H new ATOM 0 HG21 THR A 6 -4.031 0.639 1.140 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.256 2.143 1.694 1.00 0.00 H new ATOM 0 HG23 THR A 6 -5.006 2.111 1.368 1.00 0.00 H new ATOM 57 N ALA A 7 -2.288 4.110 1.116 1.00 0.00 N ATOM 58 CA ALA A 7 -1.395 4.827 2.063 1.00 0.00 C ATOM 59 C ALA A 7 -2.079 5.230 3.339 1.00 0.00 C ATOM 60 O ALA A 7 -2.376 6.394 3.482 1.00 0.00 O ATOM 61 CB ALA A 7 -0.664 6.073 1.450 1.00 0.00 C ATOM 0 H ALA A 7 -2.622 3.242 1.534 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.635 4.080 2.293 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.034 6.535 2.210 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -0.046 5.755 0.610 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.404 6.795 1.104 1.00 0.00 H new ATOM 63 N THR A 8 -2.467 4.227 4.180 1.00 0.00 N ATOM 64 CA THR A 8 -3.277 4.526 5.381 1.00 0.00 C ATOM 65 C THR A 8 -4.743 4.627 4.955 1.00 0.00 C ATOM 66 O THR A 8 -5.264 5.726 4.851 1.00 0.00 O ATOM 67 CB THR A 8 -2.876 5.880 6.027 1.00 0.00 C ATOM 68 OG1 THR A 8 -1.529 5.790 6.453 1.00 0.00 O ATOM 69 CG2 THR A 8 -3.743 6.493 7.131 1.00 0.00 C ATOM 0 H THR A 8 -2.238 3.242 4.049 1.00 0.00 H new ATOM 0 HA THR A 8 -3.113 3.732 6.109 1.00 0.00 H new ATOM 0 HB THR A 8 -3.046 6.593 5.220 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.258 6.638 6.862 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.304 7.436 7.457 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.747 6.674 6.747 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.796 5.806 7.976 1.00 0.00 H new ATOM 72 N SER A 9 -5.298 3.467 4.516 1.00 0.00 N ATOM 73 CA SER A 9 -6.727 3.325 4.161 1.00 0.00 C ATOM 74 C SER A 9 -7.028 3.463 2.637 1.00 0.00 C ATOM 75 O SER A 9 -6.178 3.018 1.864 1.00 0.00 O ATOM 76 CB SER A 9 -7.542 4.310 5.010 1.00 0.00 C ATOM 77 OG SER A 9 -7.650 4.157 6.395 1.00 0.00 O ATOM 0 H SER A 9 -4.763 2.606 4.400 1.00 0.00 H new ATOM 0 HA SER A 9 -7.027 2.302 4.389 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.128 5.302 4.831 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.556 4.311 4.610 1.00 0.00 H new ATOM 0 HG SER A 9 -8.204 4.877 6.761 1.00 0.00 H new ATOM 80 N PRO A 10 -8.128 3.984 2.114 1.00 0.00 N ATOM 81 CA PRO A 10 -8.341 4.180 0.665 1.00 0.00 C ATOM 82 C PRO A 10 -7.506 5.321 0.088 1.00 0.00 C ATOM 83 O PRO A 10 -7.258 5.355 -1.112 1.00 0.00 O ATOM 84 CB PRO A 10 -9.842 4.453 0.546 1.00 0.00 C ATOM 85 CG PRO A 10 -10.198 5.198 1.825 1.00 0.00 C ATOM 86 CD PRO A 10 -9.435 4.303 2.761 1.00 0.00 C ATOM 0 HA PRO A 10 -8.023 3.311 0.089 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.068 5.051 -0.337 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -10.408 3.526 0.456 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.849 6.231 1.835 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -11.269 5.222 2.027 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.277 4.797 3.720 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -9.996 3.390 2.961 1.00 0.00 H new ATOM 87 N ILE A 11 -7.189 6.321 0.938 1.00 0.00 N ATOM 88 CA ILE A 11 -6.396 7.496 0.551 1.00 0.00 C ATOM 89 C ILE A 11 -7.116 8.174 -0.560 1.00 0.00 C ATOM 90 O ILE A 11 -8.405 7.937 -0.653 1.00 0.00 O ATOM 91 CB ILE A 11 -4.937 7.078 0.128 1.00 0.00 C ATOM 92 CG1 ILE A 11 -4.230 6.763 1.396 1.00 0.00 C ATOM 93 CG2 ILE A 11 -3.938 8.063 -0.482 1.00 0.00 C ATOM 94 CD1 ILE A 11 -4.752 5.489 2.004 1.00 0.00 C ATOM 0 H ILE A 11 -7.480 6.331 1.916 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.287 8.179 1.394 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.153 6.337 -0.641 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.161 6.668 1.206 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.357 7.585 2.101 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.001 7.548 -0.692 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.345 8.467 -1.409 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.755 8.877 0.219 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.217 5.282 2.931 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -5.816 5.596 2.215 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.602 4.665 1.307 1.00 0.00 H new ATOM 96 N SER A 12 -6.505 8.882 -1.365 1.00 0.00 N ATOM 97 CA SER A 12 -7.000 9.604 -2.529 1.00 0.00 C ATOM 98 C SER A 12 -5.900 10.240 -3.352 1.00 0.00 C ATOM 99 O SER A 12 -6.030 11.347 -3.760 1.00 0.00 O ATOM 100 CB SER A 12 -7.910 10.734 -2.007 1.00 0.00 C ATOM 101 OG SER A 12 -9.123 10.147 -1.565 1.00 0.00 O ATOM 0 H SER A 12 -5.501 9.024 -1.255 1.00 0.00 H new ATOM 0 HA SER A 12 -7.516 8.892 -3.173 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.425 11.268 -1.190 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.103 11.463 -2.794 1.00 0.00 H new ATOM 0 HG SER A 12 -9.044 9.171 -1.595 1.00 0.00 H new ATOM 104 N ALA A 13 -4.719 9.525 -3.413 1.00 0.00 N ATOM 105 CA ALA A 13 -3.580 10.013 -4.179 1.00 0.00 C ATOM 106 C ALA A 13 -2.535 10.526 -3.221 1.00 0.00 C ATOM 107 O ALA A 13 -1.403 10.276 -3.570 1.00 0.00 O ATOM 108 CB ALA A 13 -3.754 11.092 -5.263 1.00 0.00 C ATOM 0 H ALA A 13 -4.564 8.634 -2.942 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.326 9.123 -4.755 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.787 11.314 -5.714 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.437 10.729 -6.031 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.161 11.997 -4.813 1.00 0.00 H new ATOM 110 N VAL A 14 -2.950 11.085 -2.072 1.00 0.00 N ATOM 111 CA VAL A 14 -2.103 11.594 -0.966 1.00 0.00 C ATOM 112 C VAL A 14 -0.676 11.686 -1.415 1.00 0.00 C ATOM 113 O VAL A 14 -0.331 12.728 -1.784 1.00 0.00 O ATOM 114 CB VAL A 14 -2.233 10.860 0.371 1.00 0.00 C ATOM 115 CG1 VAL A 14 -1.143 11.203 1.409 1.00 0.00 C ATOM 116 CG2 VAL A 14 -3.569 11.262 0.978 1.00 0.00 C ATOM 0 H VAL A 14 -3.943 11.203 -1.873 1.00 0.00 H new ATOM 0 HA VAL A 14 -2.490 12.588 -0.742 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.137 9.796 0.153 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.319 10.635 2.322 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.163 10.947 1.006 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.176 12.269 1.633 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -3.700 10.758 1.936 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.590 12.341 1.130 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -4.376 10.975 0.304 1.00 0.00 H new ATOM 118 N THR A 15 -0.028 10.435 -1.346 1.00 0.00 N ATOM 119 CA THR A 15 1.286 10.174 -1.873 1.00 0.00 C ATOM 120 C THR A 15 2.194 9.965 -0.683 1.00 0.00 C ATOM 121 O THR A 15 3.361 10.319 -0.783 1.00 0.00 O ATOM 122 CB THR A 15 1.924 11.283 -2.708 1.00 0.00 C ATOM 123 OG1 THR A 15 2.175 12.400 -1.844 1.00 0.00 O ATOM 124 CG2 THR A 15 1.122 11.635 -3.963 1.00 0.00 C ATOM 0 H THR A 15 -0.455 9.618 -0.910 1.00 0.00 H new ATOM 0 HA THR A 15 1.169 9.323 -2.544 1.00 0.00 H new ATOM 0 HB THR A 15 2.873 10.933 -3.115 1.00 0.00 H new ATOM 0 HG1 THR A 15 1.386 12.981 -1.823 1.00 0.00 H new ATOM 0 HG21 THR A 15 1.631 12.429 -4.509 1.00 0.00 H new ATOM 0 HG22 THR A 15 1.036 10.754 -4.599 1.00 0.00 H new ATOM 0 HG23 THR A 15 0.126 11.973 -3.676 1.00 0.00 H new ATOM 127 N CYS A 16 1.600 9.484 0.410 1.00 0.00 N ATOM 128 CA CYS A 16 2.346 9.205 1.635 1.00 0.00 C ATOM 129 C CYS A 16 2.842 10.529 2.237 1.00 0.00 C ATOM 130 O CYS A 16 2.300 11.583 1.934 1.00 0.00 O ATOM 131 CB CYS A 16 3.425 8.260 1.105 1.00 0.00 C ATOM 132 SG CYS A 16 5.087 8.940 0.641 1.00 0.00 S ATOM 0 H CYS A 16 0.603 9.280 0.471 1.00 0.00 H new ATOM 0 HA CYS A 16 1.804 8.751 2.465 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.586 7.491 1.861 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.019 7.761 0.225 1.00 0.00 H new ATOM 174 N LEU A 22 8.027 9.082 -4.120 1.00 0.00 N ATOM 175 CA LEU A 22 8.163 7.687 -3.606 1.00 0.00 C ATOM 176 C LEU A 22 7.077 7.368 -2.579 1.00 0.00 C ATOM 177 O LEU A 22 6.552 8.221 -1.878 1.00 0.00 O ATOM 178 CB LEU A 22 9.533 7.414 -2.992 1.00 0.00 C ATOM 179 CG LEU A 22 10.709 7.554 -3.982 1.00 0.00 C ATOM 180 CD1 LEU A 22 10.962 8.755 -4.920 1.00 0.00 C ATOM 181 CD2 LEU A 22 12.005 7.342 -3.248 1.00 0.00 C ATOM 0 HA LEU A 22 8.049 7.037 -4.474 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.689 8.101 -2.160 1.00 0.00 H new ATOM 0 HB3 LEU A 22 9.539 6.406 -2.578 1.00 0.00 H new ATOM 0 HG LEU A 22 10.350 6.810 -4.693 1.00 0.00 H new ATOM 0 HD11 LEU A 22 11.865 8.577 -5.504 1.00 0.00 H new ATOM 0 HD12 LEU A 22 10.113 8.876 -5.593 1.00 0.00 H new ATOM 0 HD13 LEU A 22 11.086 9.661 -4.326 1.00 0.00 H new ATOM 0 HD21 LEU A 22 12.838 7.440 -3.944 1.00 0.00 H new ATOM 0 HD22 LEU A 22 12.102 8.087 -2.459 1.00 0.00 H new ATOM 0 HD23 LEU A 22 12.015 6.345 -2.808 1.00 0.00 H new ATOM 183 N CYS A 23 6.754 6.098 -2.457 1.00 0.00 N ATOM 184 CA CYS A 23 5.731 5.668 -1.505 1.00 0.00 C ATOM 185 C CYS A 23 5.879 4.197 -1.224 1.00 0.00 C ATOM 186 O CYS A 23 5.627 3.363 -2.097 1.00 0.00 O ATOM 187 CB CYS A 23 4.319 5.851 -2.005 1.00 0.00 C ATOM 188 SG CYS A 23 3.642 7.534 -2.041 1.00 0.00 S ATOM 0 H CYS A 23 7.177 5.344 -2.998 1.00 0.00 H new ATOM 0 HA CYS A 23 5.884 6.291 -0.623 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.268 5.448 -3.017 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.663 5.240 -1.385 1.00 0.00 H new ATOM 190 N TYR A 24 6.342 3.904 -0.021 1.00 0.00 N ATOM 191 CA TYR A 24 6.579 2.524 0.382 1.00 0.00 C ATOM 192 C TYR A 24 5.249 1.675 0.189 1.00 0.00 C ATOM 193 O TYR A 24 4.194 1.997 0.505 1.00 0.00 O ATOM 194 CB TYR A 24 7.164 2.512 1.803 1.00 0.00 C ATOM 195 CG TYR A 24 6.245 2.149 2.953 1.00 0.00 C ATOM 196 CD1 TYR A 24 4.900 2.321 2.875 1.00 0.00 C ATOM 197 CD2 TYR A 24 6.665 1.376 4.017 1.00 0.00 C ATOM 198 CE1 TYR A 24 3.910 1.697 3.568 1.00 0.00 C ATOM 199 CE2 TYR A 24 5.691 0.866 4.827 1.00 0.00 C ATOM 200 CZ TYR A 24 4.334 0.931 4.620 1.00 0.00 C ATOM 201 OH TYR A 24 3.421 0.453 5.468 1.00 0.00 O ATOM 0 H TYR A 24 6.561 4.599 0.693 1.00 0.00 H new ATOM 0 HA TYR A 24 7.322 2.038 -0.250 1.00 0.00 H new ATOM 0 HB2 TYR A 24 8.001 1.814 1.813 1.00 0.00 H new ATOM 0 HB3 TYR A 24 7.573 3.502 2.003 1.00 0.00 H new ATOM 0 HD1 TYR A 24 4.569 3.059 2.160 1.00 0.00 H new ATOM 0 HD2 TYR A 24 7.712 1.184 4.200 1.00 0.00 H new ATOM 0 HE1 TYR A 24 2.867 1.798 3.308 1.00 0.00 H new ATOM 0 HE2 TYR A 24 6.021 0.360 5.722 1.00 0.00 H new ATOM 0 HH TYR A 24 3.586 0.814 6.364 1.00 0.00 H new ATOM 208 N ARG A 25 5.375 0.655 -0.664 1.00 0.00 N ATOM 209 CA ARG A 25 4.152 -0.155 -0.725 1.00 0.00 C ATOM 210 C ARG A 25 4.332 -1.449 0.047 1.00 0.00 C ATOM 211 O ARG A 25 5.361 -2.087 -0.075 1.00 0.00 O ATOM 212 CB ARG A 25 3.607 -0.203 -2.142 1.00 0.00 C ATOM 213 CG ARG A 25 2.504 -1.256 -2.240 1.00 0.00 C ATOM 214 CD ARG A 25 2.099 -1.457 -3.683 1.00 0.00 C ATOM 215 NE ARG A 25 2.795 -2.612 -4.227 1.00 0.00 N ATOM 216 CZ ARG A 25 2.394 -3.854 -4.017 1.00 0.00 C ATOM 217 NH1 ARG A 25 1.315 -4.113 -3.292 1.00 0.00 N ATOM 218 NH2 ARG A 25 3.104 -4.843 -4.525 1.00 0.00 N ATOM 0 H ARG A 25 6.175 0.393 -1.241 1.00 0.00 H new ATOM 0 HA ARG A 25 3.324 0.310 -0.190 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.215 0.774 -2.423 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.409 -0.438 -2.842 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.853 -2.199 -1.818 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.640 -0.944 -1.653 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.021 -1.603 -3.752 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.338 -0.568 -4.266 1.00 0.00 H new ATOM 0 HE ARG A 25 3.628 -2.457 -4.795 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.778 -3.347 -2.885 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.021 -5.078 -3.141 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.944 -4.642 -5.067 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.813 -5.809 -4.375 1.00 0.00 H new ATOM 225 N LYS A 26 3.437 -1.653 0.998 1.00 0.00 N ATOM 226 CA LYS A 26 3.500 -2.902 1.765 1.00 0.00 C ATOM 227 C LYS A 26 2.079 -3.376 2.017 1.00 0.00 C ATOM 228 O LYS A 26 1.243 -2.519 2.136 1.00 0.00 O ATOM 229 CB LYS A 26 4.215 -2.643 3.082 1.00 0.00 C ATOM 230 CG LYS A 26 4.414 -4.031 3.679 1.00 0.00 C ATOM 231 CD LYS A 26 5.122 -4.007 4.995 1.00 0.00 C ATOM 232 CE LYS A 26 5.503 -5.240 5.790 1.00 0.00 C ATOM 233 NZ LYS A 26 6.010 -4.828 7.114 1.00 0.00 N ATOM 0 H LYS A 26 2.689 -1.010 1.256 1.00 0.00 H new ATOM 0 HA LYS A 26 4.048 -3.667 1.216 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.167 -2.137 2.925 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.621 -2.008 3.739 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.442 -4.509 3.805 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.982 -4.643 2.979 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.049 -3.457 4.829 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.506 -3.400 5.658 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.639 -5.894 5.906 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.264 -5.810 5.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 5.875 -5.603 7.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.023 -4.602 7.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.490 -3.988 7.439 1.00 0.00 H new ATOM 238 N MET A 27 1.916 -4.679 2.292 1.00 0.00 N ATOM 239 CA MET A 27 0.646 -5.367 2.566 1.00 0.00 C ATOM 240 C MET A 27 -0.157 -5.549 1.303 1.00 0.00 C ATOM 241 O MET A 27 0.253 -5.045 0.264 1.00 0.00 O ATOM 242 CB MET A 27 -0.200 -4.613 3.565 1.00 0.00 C ATOM 243 CG MET A 27 0.606 -4.625 4.837 1.00 0.00 C ATOM 244 SD MET A 27 0.481 -6.139 5.817 1.00 0.00 S ATOM 245 CE MET A 27 -1.273 -6.055 6.100 1.00 0.00 C ATOM 0 H MET A 27 2.712 -5.316 2.331 1.00 0.00 H new ATOM 0 HA MET A 27 0.909 -6.339 2.983 1.00 0.00 H new ATOM 0 HB2 MET A 27 -0.395 -3.594 3.230 1.00 0.00 H new ATOM 0 HB3 MET A 27 -1.168 -5.093 3.706 1.00 0.00 H new ATOM 0 HG2 MET A 27 1.654 -4.460 4.585 1.00 0.00 H new ATOM 0 HG3 MET A 27 0.291 -3.785 5.455 1.00 0.00 H new ATOM 0 HE1 MET A 27 -1.523 -6.614 7.002 1.00 0.00 H new ATOM 0 HE2 MET A 27 -1.572 -5.014 6.223 1.00 0.00 H new ATOM 0 HE3 MET A 27 -1.800 -6.485 5.248 1.00 0.00 H new ATOM 247 N TRP A 28 -1.235 -6.317 1.449 1.00 0.00 N ATOM 248 CA TRP A 28 -2.114 -6.700 0.326 1.00 0.00 C ATOM 249 C TRP A 28 -2.999 -7.888 0.672 1.00 0.00 C ATOM 250 O TRP A 28 -4.201 -7.898 0.470 1.00 0.00 O ATOM 251 CB TRP A 28 -1.294 -7.011 -0.931 1.00 0.00 C ATOM 252 CG TRP A 28 -2.103 -7.367 -2.152 1.00 0.00 C ATOM 253 CD1 TRP A 28 -2.737 -6.540 -2.984 1.00 0.00 C ATOM 254 CD2 TRP A 28 -2.295 -8.641 -2.595 1.00 0.00 C ATOM 255 NE1 TRP A 28 -3.308 -7.279 -3.951 1.00 0.00 N ATOM 256 CE2 TRP A 28 -3.046 -8.575 -3.713 1.00 0.00 C ATOM 257 CE3 TRP A 28 -1.878 -9.885 -2.070 1.00 0.00 C ATOM 258 CZ2 TRP A 28 -3.451 -9.718 -4.389 1.00 0.00 C ATOM 259 CZ3 TRP A 28 -2.232 -11.026 -2.775 1.00 0.00 C ATOM 260 CH2 TRP A 28 -2.995 -10.961 -3.904 1.00 0.00 C ATOM 0 H TRP A 28 -1.531 -6.696 2.348 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.761 -5.845 0.128 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.674 -6.145 -1.165 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -0.618 -7.837 -0.709 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.784 -5.465 -2.896 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.850 -6.916 -4.735 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -1.306 -9.945 -1.156 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -4.093 -9.657 -5.256 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.895 -11.989 -2.421 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -3.252 -11.868 -4.430 1.00 0.00 H new ATOM 268 N CYS A 29 -2.369 -8.795 1.390 1.00 0.00 N ATOM 269 CA CYS A 29 -2.995 -10.053 1.750 1.00 0.00 C ATOM 270 C CYS A 29 -2.984 -10.091 3.268 1.00 0.00 C ATOM 271 O CYS A 29 -2.377 -11.001 3.790 1.00 0.00 O ATOM 272 CB CYS A 29 -2.214 -11.234 1.142 1.00 0.00 C ATOM 273 SG CYS A 29 -3.121 -12.749 1.530 1.00 0.00 S ATOM 0 H CYS A 29 -1.417 -8.684 1.738 1.00 0.00 H new ATOM 0 HA CYS A 29 -4.012 -10.135 1.366 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.115 -11.113 0.063 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.205 -11.277 1.552 1.00 0.00 H new ATOM 275 N ASP A 30 -3.514 -9.014 3.906 1.00 0.00 N ATOM 276 CA ASP A 30 -3.724 -8.927 5.368 1.00 0.00 C ATOM 277 C ASP A 30 -2.724 -9.785 6.166 1.00 0.00 C ATOM 278 O ASP A 30 -1.616 -9.343 6.416 1.00 0.00 O ATOM 279 CB ASP A 30 -5.195 -9.239 5.715 1.00 0.00 C ATOM 280 CG ASP A 30 -5.718 -10.507 5.022 1.00 0.00 C ATOM 281 OD1 ASP A 30 -5.849 -10.501 3.785 1.00 0.00 O ATOM 282 OD2 ASP A 30 -5.812 -11.537 5.714 1.00 0.00 O ATOM 0 H ASP A 30 -3.810 -8.174 3.409 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.521 -7.901 5.676 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.291 -9.355 6.794 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.818 -8.392 5.429 1.00 0.00 H new ATOM 284 N ALA A 31 -3.059 -11.080 6.242 1.00 0.00 N ATOM 285 CA ALA A 31 -2.198 -12.143 6.781 1.00 0.00 C ATOM 286 C ALA A 31 -2.893 -13.515 6.741 1.00 0.00 C ATOM 287 O ALA A 31 -2.349 -14.523 7.156 1.00 0.00 O ATOM 288 CB ALA A 31 -1.902 -11.820 8.238 1.00 0.00 C ATOM 0 H ALA A 31 -3.963 -11.428 5.921 1.00 0.00 H new ATOM 0 HA ALA A 31 -1.293 -12.190 6.175 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -1.264 -12.596 8.660 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -1.394 -10.858 8.301 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -2.836 -11.774 8.798 1.00 0.00 H new ATOM 290 N PHE A 32 -4.153 -13.492 6.316 1.00 0.00 N ATOM 291 CA PHE A 32 -4.997 -14.683 6.272 1.00 0.00 C ATOM 292 C PHE A 32 -5.204 -15.173 4.855 1.00 0.00 C ATOM 293 O PHE A 32 -5.805 -16.239 4.720 1.00 0.00 O ATOM 294 CB PHE A 32 -6.343 -14.389 6.935 1.00 0.00 C ATOM 295 CG PHE A 32 -6.133 -14.283 8.439 1.00 0.00 C ATOM 296 CD1 PHE A 32 -5.973 -15.445 9.180 1.00 0.00 C ATOM 297 CD2 PHE A 32 -6.089 -13.038 9.052 1.00 0.00 C ATOM 298 CE1 PHE A 32 -5.761 -15.363 10.548 1.00 0.00 C ATOM 299 CE2 PHE A 32 -5.887 -12.958 10.422 1.00 0.00 C ATOM 300 CZ PHE A 32 -5.721 -14.120 11.169 1.00 0.00 C ATOM 0 H PHE A 32 -4.619 -12.645 5.991 1.00 0.00 H new ATOM 0 HA PHE A 32 -4.488 -15.476 6.820 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -6.761 -13.461 6.546 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -7.057 -15.181 6.708 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -6.013 -16.409 8.694 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -6.211 -12.139 8.467 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -5.627 -16.263 11.130 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -5.859 -11.994 10.909 1.00 0.00 H new ATOM 0 HZ PHE A 32 -5.561 -14.056 12.235 1.00 0.00 H new ATOM 307 N CYS A 33 -4.819 -14.358 3.863 1.00 0.00 N ATOM 308 CA CYS A 33 -4.968 -14.709 2.435 1.00 0.00 C ATOM 309 C CYS A 33 -6.296 -15.426 2.184 1.00 0.00 C ATOM 310 O CYS A 33 -6.342 -16.475 1.542 1.00 0.00 O ATOM 311 CB CYS A 33 -3.748 -15.508 1.919 1.00 0.00 C ATOM 312 SG CYS A 33 -2.193 -14.551 1.727 1.00 0.00 S ATOM 0 H CYS A 33 -4.398 -13.442 4.021 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.994 -13.786 1.856 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.562 -16.335 2.605 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.005 -15.946 0.954 1.00 0.00 H new ATOM 314 N SER A 34 -7.308 -14.960 2.905 1.00 0.00 N ATOM 315 CA SER A 34 -8.606 -15.646 2.933 1.00 0.00 C ATOM 316 C SER A 34 -9.477 -15.106 1.811 1.00 0.00 C ATOM 317 O SER A 34 -10.693 -15.093 1.968 1.00 0.00 O ATOM 318 CB SER A 34 -9.316 -15.441 4.275 1.00 0.00 C ATOM 319 OG SER A 34 -8.672 -16.201 5.293 1.00 0.00 O ATOM 0 H SER A 34 -7.262 -14.116 3.476 1.00 0.00 H new ATOM 0 HA SER A 34 -8.435 -16.714 2.801 1.00 0.00 H new ATOM 0 HB2 SER A 34 -9.309 -14.384 4.541 1.00 0.00 H new ATOM 0 HB3 SER A 34 -10.360 -15.742 4.192 1.00 0.00 H new ATOM 0 HG SER A 34 -7.728 -16.323 5.062 1.00 0.00 H new ATOM 322 N SER A 35 -8.812 -14.671 0.730 1.00 0.00 N ATOM 323 CA SER A 35 -9.418 -14.039 -0.459 1.00 0.00 C ATOM 324 C SER A 35 -9.411 -12.516 -0.309 1.00 0.00 C ATOM 325 O SER A 35 -8.823 -11.959 0.622 1.00 0.00 O ATOM 326 CB SER A 35 -10.849 -14.528 -0.759 1.00 0.00 C ATOM 327 OG SER A 35 -10.826 -15.940 -0.939 1.00 0.00 O ATOM 0 H SER A 35 -7.798 -14.751 0.654 1.00 0.00 H new ATOM 0 HA SER A 35 -8.803 -14.338 -1.308 1.00 0.00 H new ATOM 0 HB2 SER A 35 -11.517 -14.263 0.060 1.00 0.00 H new ATOM 0 HB3 SER A 35 -11.234 -14.040 -1.654 1.00 0.00 H new ATOM 0 HG SER A 35 -11.733 -16.260 -1.129 1.00 0.00 H new ATOM 330 N ARG A 36 -10.125 -11.870 -1.232 1.00 0.00 N ATOM 331 CA ARG A 36 -10.270 -10.404 -1.270 1.00 0.00 C ATOM 332 C ARG A 36 -8.869 -9.759 -1.332 1.00 0.00 C ATOM 333 O ARG A 36 -7.998 -10.237 -2.062 1.00 0.00 O ATOM 334 CB ARG A 36 -11.075 -9.965 -0.034 1.00 0.00 C ATOM 335 CG ARG A 36 -12.380 -10.736 0.120 1.00 0.00 C ATOM 336 CD ARG A 36 -13.032 -10.258 1.402 1.00 0.00 C ATOM 337 NE ARG A 36 -14.275 -11.001 1.621 1.00 0.00 N ATOM 338 CZ ARG A 36 -15.073 -10.821 2.667 1.00 0.00 C ATOM 339 NH1 ARG A 36 -14.841 -9.872 3.567 1.00 0.00 N ATOM 340 NH2 ARG A 36 -16.098 -11.640 2.839 1.00 0.00 N ATOM 0 H ARG A 36 -10.625 -12.348 -1.982 1.00 0.00 H new ATOM 0 HA ARG A 36 -10.813 -10.076 -2.157 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -10.467 -10.105 0.860 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -11.293 -8.900 -0.107 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -13.034 -10.560 -0.734 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -12.191 -11.809 0.161 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -12.355 -10.404 2.244 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -13.240 -9.190 1.341 1.00 0.00 H new ATOM 0 HE ARG A 36 -14.544 -11.699 0.928 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -14.033 -9.258 3.464 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -15.471 -9.757 4.361 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -16.265 -12.395 2.174 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -16.721 -11.516 3.637 1.00 0.00 H new ATOM 347 N GLY A 37 -8.655 -8.784 -0.451 1.00 0.00 N ATOM 348 CA GLY A 37 -7.368 -8.094 -0.301 1.00 0.00 C ATOM 349 C GLY A 37 -7.591 -6.618 -0.529 1.00 0.00 C ATOM 350 O GLY A 37 -7.576 -6.283 -1.711 1.00 0.00 O ATOM 0 H GLY A 37 -9.375 -8.445 0.187 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.959 -8.267 0.694 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.643 -8.483 -1.016 1.00 0.00 H new ATOM 352 N LYS A 38 -7.962 -5.959 0.567 1.00 0.00 N ATOM 353 CA LYS A 38 -8.233 -4.515 0.728 1.00 0.00 C ATOM 354 C LYS A 38 -7.504 -3.837 1.906 1.00 0.00 C ATOM 355 O LYS A 38 -7.677 -2.675 2.253 1.00 0.00 O ATOM 356 CB LYS A 38 -9.759 -4.297 0.756 1.00 0.00 C ATOM 357 CG LYS A 38 -10.114 -2.815 0.889 1.00 0.00 C ATOM 358 CD LYS A 38 -11.485 -2.433 0.417 1.00 0.00 C ATOM 359 CE LYS A 38 -11.440 -0.920 0.428 1.00 0.00 C ATOM 360 NZ LYS A 38 -12.827 -0.517 0.374 1.00 0.00 N ATOM 0 H LYS A 38 -8.095 -6.457 1.447 1.00 0.00 H new ATOM 0 HA LYS A 38 -7.805 -4.007 -0.136 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -10.201 -4.697 -0.157 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -10.191 -4.851 1.589 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -10.017 -2.529 1.936 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -9.381 -2.233 0.330 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -11.692 -2.823 -0.579 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -12.261 -2.818 1.078 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -10.952 -0.544 1.327 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -10.881 -0.533 -0.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -12.936 0.261 -0.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -13.411 -1.324 0.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -13.133 -0.198 1.315 1.00 0.00 H new ATOM 365 N VAL A 39 -6.660 -4.638 2.536 1.00 0.00 N ATOM 366 CA VAL A 39 -5.953 -4.208 3.749 1.00 0.00 C ATOM 367 C VAL A 39 -4.453 -4.181 3.453 1.00 0.00 C ATOM 368 O VAL A 39 -3.694 -5.083 3.796 1.00 0.00 O ATOM 369 CB VAL A 39 -6.338 -5.150 4.906 1.00 0.00 C ATOM 370 CG1 VAL A 39 -5.502 -4.904 6.167 1.00 0.00 C ATOM 371 CG2 VAL A 39 -7.807 -4.951 5.291 1.00 0.00 C ATOM 0 H VAL A 39 -6.443 -5.588 2.235 1.00 0.00 H new ATOM 0 HA VAL A 39 -6.237 -3.201 4.054 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.154 -6.161 4.544 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.814 -5.594 6.951 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.448 -5.064 5.941 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -5.649 -3.879 6.507 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -8.063 -5.624 6.110 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -7.964 -3.920 5.606 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -8.441 -5.168 4.431 1.00 0.00 H new ATOM 373 N VAL A 40 -4.066 -3.101 2.778 1.00 0.00 N ATOM 374 CA VAL A 40 -2.656 -2.893 2.475 1.00 0.00 C ATOM 375 C VAL A 40 -2.093 -1.831 3.423 1.00 0.00 C ATOM 376 O VAL A 40 -2.767 -1.451 4.437 1.00 0.00 O ATOM 377 CB VAL A 40 -2.482 -2.569 0.965 1.00 0.00 C ATOM 378 CG1 VAL A 40 -1.049 -2.613 0.493 1.00 0.00 C ATOM 379 CG2 VAL A 40 -2.996 -3.652 0.044 1.00 0.00 C ATOM 0 H VAL A 40 -4.694 -2.373 2.438 1.00 0.00 H new ATOM 0 HA VAL A 40 -2.074 -3.799 2.647 1.00 0.00 H new ATOM 0 HB VAL A 40 -2.985 -1.604 0.915 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -1.009 -2.376 -0.570 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -0.460 -1.884 1.050 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -0.642 -3.611 0.658 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.839 -3.353 -0.992 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.459 -4.580 0.239 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -4.061 -3.805 0.221 1.00 0.00 H new ATOM 381 N GLU A 41 -0.897 -1.441 3.232 1.00 0.00 N ATOM 382 CA GLU A 41 -0.141 -0.424 3.984 1.00 0.00 C ATOM 383 C GLU A 41 0.428 0.680 3.150 1.00 0.00 C ATOM 384 O GLU A 41 0.142 1.791 3.504 1.00 0.00 O ATOM 385 CB GLU A 41 1.045 -0.991 4.705 1.00 0.00 C ATOM 386 CG GLU A 41 0.584 -1.790 5.891 1.00 0.00 C ATOM 387 CD GLU A 41 -0.137 -1.047 6.975 1.00 0.00 C ATOM 388 OE1 GLU A 41 -1.368 -0.872 6.850 1.00 0.00 O ATOM 389 OE2 GLU A 41 0.614 -0.765 7.924 1.00 0.00 O ATOM 0 H GLU A 41 -0.334 -1.841 2.481 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.903 -0.042 4.663 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.624 -1.623 4.032 1.00 0.00 H new ATOM 0 HB3 GLU A 41 1.703 -0.186 5.031 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -0.071 -2.583 5.531 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.455 -2.273 6.333 1.00 0.00 H new ATOM 391 N LEU A 42 1.141 0.298 2.045 1.00 0.00 N ATOM 392 CA LEU A 42 1.555 1.248 1.006 1.00 0.00 C ATOM 393 C LEU A 42 1.183 2.703 1.230 1.00 0.00 C ATOM 394 O LEU A 42 0.213 3.244 0.776 1.00 0.00 O ATOM 395 CB LEU A 42 1.010 0.745 -0.319 1.00 0.00 C ATOM 396 CG LEU A 42 -0.454 0.540 -0.612 1.00 0.00 C ATOM 397 CD1 LEU A 42 -1.279 0.453 0.623 1.00 0.00 C ATOM 398 CD2 LEU A 42 -0.933 1.828 -1.128 1.00 0.00 C ATOM 0 H LEU A 42 1.432 -0.663 1.867 1.00 0.00 H new ATOM 0 HA LEU A 42 2.645 1.273 1.027 1.00 0.00 H new ATOM 0 HB2 LEU A 42 1.377 1.435 -1.079 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.493 -0.215 -0.500 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.538 -0.348 -1.238 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -2.325 0.305 0.352 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.939 -0.387 1.229 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.179 1.376 1.193 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -1.995 1.753 -1.363 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.782 2.601 -0.374 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -0.379 2.087 -2.030 1.00 0.00 H new ATOM 400 N GLY A 43 1.903 3.278 2.141 1.00 0.00 N ATOM 401 CA GLY A 43 1.568 4.458 2.923 1.00 0.00 C ATOM 402 C GLY A 43 2.602 5.538 2.772 1.00 0.00 C ATOM 403 O GLY A 43 2.428 6.634 3.258 1.00 0.00 O ATOM 0 H GLY A 43 2.823 2.913 2.389 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.596 4.839 2.609 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.479 4.184 3.974 1.00 0.00 H new ATOM 405 N CYS A 44 3.754 4.960 2.442 1.00 0.00 N ATOM 406 CA CYS A 44 5.096 5.460 2.664 1.00 0.00 C ATOM 407 C CYS A 44 5.188 5.976 4.075 1.00 0.00 C ATOM 408 O CYS A 44 4.268 5.938 4.883 1.00 0.00 O ATOM 409 CB CYS A 44 5.394 6.403 1.542 1.00 0.00 C ATOM 410 SG CYS A 44 6.531 7.812 1.534 1.00 0.00 S ATOM 0 H CYS A 44 3.767 4.054 1.973 1.00 0.00 H new ATOM 0 HA CYS A 44 5.888 4.712 2.623 1.00 0.00 H new ATOM 0 HB2 CYS A 44 5.724 5.769 0.719 1.00 0.00 H new ATOM 0 HB3 CYS A 44 4.427 6.818 1.257 1.00 0.00 H new ATOM 412 N ALA A 45 6.430 6.224 4.401 1.00 0.00 N ATOM 413 CA ALA A 45 6.737 6.574 5.785 1.00 0.00 C ATOM 414 C ALA A 45 8.125 7.200 5.856 1.00 0.00 C ATOM 415 O ALA A 45 8.841 6.888 6.802 1.00 0.00 O ATOM 416 CB ALA A 45 6.627 5.310 6.661 1.00 0.00 C ATOM 0 H ALA A 45 7.226 6.195 3.764 1.00 0.00 H new ATOM 0 HA ALA A 45 6.025 7.308 6.162 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.855 5.564 7.696 1.00 0.00 H new ATOM 0 HB2 ALA A 45 5.614 4.912 6.600 1.00 0.00 H new ATOM 0 HB3 ALA A 45 7.334 4.560 6.307 1.00 0.00 H new ATOM 418 N ALA A 46 8.497 7.956 4.816 1.00 0.00 N ATOM 419 CA ALA A 46 9.779 8.698 4.673 1.00 0.00 C ATOM 420 C ALA A 46 10.337 8.473 3.262 1.00 0.00 C ATOM 421 O ALA A 46 9.922 9.136 2.321 1.00 0.00 O ATOM 422 CB ALA A 46 10.883 8.410 5.719 1.00 0.00 C ATOM 0 H ALA A 46 7.890 8.080 4.006 1.00 0.00 H new ATOM 0 HA ALA A 46 9.509 9.738 4.858 1.00 0.00 H new ATOM 0 HB1 ALA A 46 11.761 9.016 5.497 1.00 0.00 H new ATOM 0 HB2 ALA A 46 10.514 8.656 6.715 1.00 0.00 H new ATOM 0 HB3 ALA A 46 11.152 7.354 5.683 1.00 0.00 H new ATOM 424 N THR A 47 11.216 7.483 3.131 1.00 0.00 N ATOM 425 CA THR A 47 11.869 7.152 1.852 1.00 0.00 C ATOM 426 C THR A 47 11.797 5.645 1.613 1.00 0.00 C ATOM 427 O THR A 47 12.825 5.020 1.417 1.00 0.00 O ATOM 428 CB THR A 47 13.326 7.676 1.848 1.00 0.00 C ATOM 429 OG1 THR A 47 13.276 9.099 1.909 1.00 0.00 O ATOM 430 CG2 THR A 47 14.179 7.311 0.622 1.00 0.00 C ATOM 0 H THR A 47 11.501 6.883 3.905 1.00 0.00 H new ATOM 0 HA THR A 47 11.347 7.643 1.031 1.00 0.00 H new ATOM 0 HB THR A 47 13.804 7.196 2.702 1.00 0.00 H new ATOM 0 HG1 THR A 47 14.188 9.459 1.909 1.00 0.00 H new ATOM 0 HG21 THR A 47 15.177 7.733 0.735 1.00 0.00 H new ATOM 0 HG22 THR A 47 14.251 6.227 0.539 1.00 0.00 H new ATOM 0 HG23 THR A 47 13.714 7.714 -0.278 1.00 0.00 H new ATOM 433 N CYS A 48 10.628 5.033 1.810 1.00 0.00 N ATOM 434 CA CYS A 48 10.465 3.579 1.566 1.00 0.00 C ATOM 435 C CYS A 48 11.679 2.823 2.136 1.00 0.00 C ATOM 436 O CYS A 48 12.640 2.526 1.427 1.00 0.00 O ATOM 437 CB CYS A 48 10.342 3.210 0.068 1.00 0.00 C ATOM 438 SG CYS A 48 9.691 1.511 -0.184 1.00 0.00 S ATOM 0 H CYS A 48 9.784 5.505 2.134 1.00 0.00 H new ATOM 0 HA CYS A 48 9.535 3.294 2.058 1.00 0.00 H new ATOM 0 HB2 CYS A 48 9.685 3.925 -0.427 1.00 0.00 H new ATOM 0 HB3 CYS A 48 11.320 3.295 -0.406 1.00 0.00 H new ATOM 440 N PRO A 49 11.688 2.632 3.466 1.00 0.00 N ATOM 441 CA PRO A 49 12.817 1.980 4.131 1.00 0.00 C ATOM 442 C PRO A 49 12.952 0.502 3.725 1.00 0.00 C ATOM 443 O PRO A 49 13.696 -0.233 4.366 1.00 0.00 O ATOM 444 CB PRO A 49 12.512 2.162 5.619 1.00 0.00 C ATOM 445 CG PRO A 49 10.984 2.193 5.689 1.00 0.00 C ATOM 446 CD PRO A 49 10.560 2.866 4.384 1.00 0.00 C ATOM 0 HA PRO A 49 13.779 2.411 3.854 1.00 0.00 H new ATOM 0 HB2 PRO A 49 12.921 1.344 6.212 1.00 0.00 H new ATOM 0 HB3 PRO A 49 12.947 3.084 6.005 1.00 0.00 H new ATOM 0 HG2 PRO A 49 10.569 1.188 5.772 1.00 0.00 H new ATOM 0 HG3 PRO A 49 10.637 2.754 6.557 1.00 0.00 H new ATOM 0 HD2 PRO A 49 9.637 2.435 3.997 1.00 0.00 H new ATOM 0 HD3 PRO A 49 10.379 3.931 4.527 1.00 0.00 H new ATOM 447 N SER A 50 12.105 0.074 2.782 1.00 0.00 N ATOM 448 CA SER A 50 12.041 -1.296 2.237 1.00 0.00 C ATOM 449 C SER A 50 11.254 -2.190 3.178 1.00 0.00 C ATOM 450 O SER A 50 10.296 -2.808 2.730 1.00 0.00 O ATOM 451 CB SER A 50 13.402 -1.963 2.017 1.00 0.00 C ATOM 452 OG SER A 50 14.128 -1.225 1.040 1.00 0.00 O ATOM 0 H SER A 50 11.415 0.694 2.357 1.00 0.00 H new ATOM 0 HA SER A 50 11.565 -1.185 1.263 1.00 0.00 H new ATOM 0 HB2 SER A 50 13.960 -1.998 2.953 1.00 0.00 H new ATOM 0 HB3 SER A 50 13.267 -2.993 1.687 1.00 0.00 H new ATOM 0 HG SER A 50 15.001 -1.645 0.895 1.00 0.00 H new ATOM 455 N LYS A 51 11.542 -2.051 4.478 1.00 0.00 N ATOM 456 CA LYS A 51 10.922 -2.831 5.561 1.00 0.00 C ATOM 457 C LYS A 51 11.385 -4.287 5.457 1.00 0.00 C ATOM 458 O LYS A 51 12.579 -4.560 5.387 1.00 0.00 O ATOM 459 CB LYS A 51 9.402 -2.727 5.482 1.00 0.00 C ATOM 460 CG LYS A 51 8.940 -1.290 5.481 1.00 0.00 C ATOM 461 CD LYS A 51 7.465 -1.449 5.249 1.00 0.00 C ATOM 462 CE LYS A 51 6.724 -1.714 6.565 1.00 0.00 C ATOM 463 NZ LYS A 51 5.272 -1.593 6.327 1.00 0.00 N ATOM 0 H LYS A 51 12.229 -1.377 4.816 1.00 0.00 H new ATOM 0 HA LYS A 51 11.230 -2.433 6.528 1.00 0.00 H new ATOM 0 HB2 LYS A 51 9.050 -3.223 4.578 1.00 0.00 H new ATOM 0 HB3 LYS A 51 8.957 -3.252 6.327 1.00 0.00 H new ATOM 0 HG2 LYS A 51 9.155 -0.790 6.425 1.00 0.00 H new ATOM 0 HG3 LYS A 51 9.418 -0.706 4.695 1.00 0.00 H new ATOM 0 HD2 LYS A 51 7.068 -0.549 4.780 1.00 0.00 H new ATOM 0 HD3 LYS A 51 7.289 -2.273 4.557 1.00 0.00 H new ATOM 0 HE2 LYS A 51 6.963 -2.710 6.939 1.00 0.00 H new ATOM 0 HE3 LYS A 51 7.042 -1.002 7.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 4.759 -2.208 6.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 4.978 -0.606 6.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 5.055 -1.880 5.351 1.00 0.00 H new ATOM 468 N LYS A 52 10.427 -5.192 5.564 1.00 0.00 N ATOM 469 CA LYS A 52 10.665 -6.625 5.531 1.00 0.00 C ATOM 470 C LYS A 52 9.894 -7.279 4.384 1.00 0.00 C ATOM 471 O LYS A 52 9.119 -6.612 3.711 1.00 0.00 O ATOM 472 CB LYS A 52 10.225 -7.116 6.907 1.00 0.00 C ATOM 473 CG LYS A 52 11.304 -6.772 7.921 1.00 0.00 C ATOM 474 CD LYS A 52 10.965 -7.473 9.223 1.00 0.00 C ATOM 475 CE LYS A 52 11.894 -6.957 10.311 1.00 0.00 C ATOM 476 NZ LYS A 52 11.611 -7.664 11.559 1.00 0.00 N ATOM 0 H LYS A 52 9.444 -4.947 5.678 1.00 0.00 H new ATOM 0 HA LYS A 52 11.707 -6.883 5.341 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.281 -6.651 7.189 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.056 -8.193 6.887 1.00 0.00 H new ATOM 0 HG2 LYS A 52 12.282 -7.091 7.560 1.00 0.00 H new ATOM 0 HG3 LYS A 52 11.356 -5.694 8.071 1.00 0.00 H new ATOM 0 HD2 LYS A 52 9.926 -7.286 9.493 1.00 0.00 H new ATOM 0 HD3 LYS A 52 11.076 -8.552 9.111 1.00 0.00 H new ATOM 0 HE2 LYS A 52 12.934 -7.109 10.021 1.00 0.00 H new ATOM 0 HE3 LYS A 52 11.754 -5.885 10.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 12.244 -7.315 12.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 10.623 -7.497 11.836 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 11.765 -8.683 11.423 1.00 0.00 H new ATOM 481 N PRO A 53 10.137 -8.587 4.177 1.00 0.00 N ATOM 482 CA PRO A 53 9.448 -9.362 3.149 1.00 0.00 C ATOM 483 C PRO A 53 7.985 -9.549 3.559 1.00 0.00 C ATOM 484 O PRO A 53 7.139 -8.796 3.085 1.00 0.00 O ATOM 485 CB PRO A 53 10.264 -10.658 3.055 1.00 0.00 C ATOM 486 CG PRO A 53 10.823 -10.863 4.463 1.00 0.00 C ATOM 487 CD PRO A 53 11.110 -9.434 4.898 1.00 0.00 C ATOM 0 HA PRO A 53 9.396 -8.892 2.167 1.00 0.00 H new ATOM 0 HB2 PRO A 53 9.640 -11.498 2.750 1.00 0.00 H new ATOM 0 HB3 PRO A 53 11.064 -10.571 2.320 1.00 0.00 H new ATOM 0 HG2 PRO A 53 10.105 -11.353 5.120 1.00 0.00 H new ATOM 0 HG3 PRO A 53 11.723 -11.477 4.460 1.00 0.00 H new ATOM 0 HD2 PRO A 53 10.999 -9.325 5.977 1.00 0.00 H new ATOM 0 HD3 PRO A 53 12.133 -9.149 4.652 1.00 0.00 H new ATOM 488 N TYR A 54 7.763 -10.422 4.548 1.00 0.00 N ATOM 489 CA TYR A 54 6.437 -10.832 5.055 1.00 0.00 C ATOM 490 C TYR A 54 5.438 -10.888 3.886 1.00 0.00 C ATOM 491 O TYR A 54 5.870 -10.988 2.755 1.00 0.00 O ATOM 492 CB TYR A 54 6.043 -9.848 6.167 1.00 0.00 C ATOM 493 CG TYR A 54 4.671 -10.158 6.768 1.00 0.00 C ATOM 494 CD1 TYR A 54 4.498 -11.319 7.512 1.00 0.00 C ATOM 495 CD2 TYR A 54 3.575 -9.375 6.418 1.00 0.00 C ATOM 496 CE1 TYR A 54 3.234 -11.697 7.918 1.00 0.00 C ATOM 497 CE2 TYR A 54 2.305 -9.762 6.816 1.00 0.00 C ATOM 498 CZ TYR A 54 2.149 -10.919 7.559 1.00 0.00 C ATOM 499 OH TYR A 54 0.925 -11.234 8.005 1.00 0.00 O ATOM 0 H TYR A 54 8.528 -10.883 5.040 1.00 0.00 H new ATOM 0 HA TYR A 54 6.446 -11.833 5.485 1.00 0.00 H new ATOM 0 HB2 TYR A 54 6.795 -9.876 6.955 1.00 0.00 H new ATOM 0 HB3 TYR A 54 6.039 -8.835 5.766 1.00 0.00 H new ATOM 0 HD1 TYR A 54 5.353 -11.926 7.773 1.00 0.00 H new ATOM 0 HD2 TYR A 54 3.713 -8.473 5.841 1.00 0.00 H new ATOM 0 HE1 TYR A 54 3.094 -12.590 8.509 1.00 0.00 H new ATOM 0 HE2 TYR A 54 1.445 -9.166 6.549 1.00 0.00 H new ATOM 0 HH TYR A 54 0.761 -10.781 8.858 1.00 0.00 H new ATOM 506 N GLU A 55 4.142 -10.834 4.194 1.00 0.00 N ATOM 507 CA GLU A 55 3.036 -10.758 3.231 1.00 0.00 C ATOM 508 C GLU A 55 3.485 -10.181 1.878 1.00 0.00 C ATOM 509 O GLU A 55 4.084 -10.864 1.060 1.00 0.00 O ATOM 510 CB GLU A 55 1.918 -9.905 3.847 1.00 0.00 C ATOM 511 CG GLU A 55 0.556 -10.402 3.422 1.00 0.00 C ATOM 512 CD GLU A 55 0.511 -10.305 1.911 1.00 0.00 C ATOM 513 OE1 GLU A 55 0.185 -9.178 1.486 1.00 0.00 O ATOM 514 OE2 GLU A 55 0.864 -11.293 1.235 1.00 0.00 O ATOM 0 H GLU A 55 3.818 -10.842 5.161 1.00 0.00 H new ATOM 0 HA GLU A 55 2.673 -11.765 3.028 1.00 0.00 H new ATOM 0 HB2 GLU A 55 1.995 -9.930 4.934 1.00 0.00 H new ATOM 0 HB3 GLU A 55 2.040 -8.865 3.543 1.00 0.00 H new ATOM 0 HG2 GLU A 55 0.400 -11.430 3.749 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -0.234 -9.801 3.872 1.00 0.00 H new ATOM 516 N GLU A 56 3.120 -8.934 1.619 1.00 0.00 N ATOM 517 CA GLU A 56 3.465 -8.274 0.365 1.00 0.00 C ATOM 518 C GLU A 56 4.162 -6.981 0.711 1.00 0.00 C ATOM 519 O GLU A 56 3.846 -6.374 1.730 1.00 0.00 O ATOM 520 CB GLU A 56 2.210 -7.992 -0.456 1.00 0.00 C ATOM 521 CG GLU A 56 1.630 -9.289 -1.026 1.00 0.00 C ATOM 522 CD GLU A 56 2.541 -9.913 -2.070 1.00 0.00 C ATOM 523 OE1 GLU A 56 3.451 -10.675 -1.682 1.00 0.00 O ATOM 524 OE2 GLU A 56 2.320 -9.546 -3.240 1.00 0.00 O ATOM 0 H GLU A 56 2.582 -8.355 2.264 1.00 0.00 H new ATOM 0 HA GLU A 56 4.114 -8.914 -0.234 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.465 -7.499 0.168 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.449 -7.307 -1.269 1.00 0.00 H new ATOM 0 HG2 GLU A 56 1.468 -10.000 -0.216 1.00 0.00 H new ATOM 0 HG3 GLU A 56 0.656 -9.085 -1.471 1.00 0.00 H new ATOM 526 N VAL A 57 5.055 -6.592 -0.178 1.00 0.00 N ATOM 527 CA VAL A 57 5.886 -5.383 -0.025 1.00 0.00 C ATOM 528 C VAL A 57 6.343 -4.993 -1.436 1.00 0.00 C ATOM 529 O VAL A 57 6.018 -5.667 -2.421 1.00 0.00 O ATOM 530 CB VAL A 57 7.114 -5.662 0.883 1.00 0.00 C ATOM 531 CG1 VAL A 57 8.145 -4.539 1.041 1.00 0.00 C ATOM 532 CG2 VAL A 57 6.690 -5.886 2.317 1.00 0.00 C ATOM 0 H VAL A 57 5.237 -7.103 -1.042 1.00 0.00 H new ATOM 0 HA VAL A 57 5.320 -4.580 0.448 1.00 0.00 H new ATOM 0 HB VAL A 57 7.557 -6.512 0.364 1.00 0.00 H new ATOM 0 HG11 VAL A 57 8.947 -4.871 1.701 1.00 0.00 H new ATOM 0 HG12 VAL A 57 8.559 -4.286 0.065 1.00 0.00 H new ATOM 0 HG13 VAL A 57 7.663 -3.660 1.470 1.00 0.00 H new ATOM 0 HG21 VAL A 57 7.570 -6.079 2.931 1.00 0.00 H new ATOM 0 HG22 VAL A 57 6.177 -4.999 2.688 1.00 0.00 H new ATOM 0 HG23 VAL A 57 6.017 -6.742 2.368 1.00 0.00 H new ATOM 534 N THR A 58 7.021 -3.871 -1.495 1.00 0.00 N ATOM 535 CA THR A 58 7.669 -3.330 -2.714 1.00 0.00 C ATOM 536 C THR A 58 8.296 -1.972 -2.339 1.00 0.00 C ATOM 537 O THR A 58 8.399 -1.650 -1.173 1.00 0.00 O ATOM 538 CB THR A 58 6.603 -3.238 -3.806 1.00 0.00 C ATOM 539 OG1 THR A 58 7.075 -2.692 -5.031 1.00 0.00 O ATOM 540 CG2 THR A 58 5.532 -2.310 -3.334 1.00 0.00 C ATOM 0 H THR A 58 7.154 -3.273 -0.679 1.00 0.00 H new ATOM 0 HA THR A 58 8.468 -3.963 -3.100 1.00 0.00 H new ATOM 0 HB THR A 58 6.266 -4.258 -3.988 1.00 0.00 H new ATOM 0 HG1 THR A 58 6.525 -1.919 -5.278 1.00 0.00 H new ATOM 0 HG21 THR A 58 4.759 -2.228 -4.098 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.094 -2.698 -2.414 1.00 0.00 H new ATOM 0 HG23 THR A 58 5.961 -1.326 -3.145 1.00 0.00 H new ATOM 543 N CYS A 59 8.387 -1.113 -3.362 1.00 0.00 N ATOM 544 CA CYS A 59 8.994 0.223 -3.308 1.00 0.00 C ATOM 545 C CYS A 59 8.993 0.800 -4.723 1.00 0.00 C ATOM 546 O CYS A 59 9.674 0.320 -5.625 1.00 0.00 O ATOM 547 CB CYS A 59 10.445 0.155 -2.811 1.00 0.00 C ATOM 548 SG CYS A 59 10.742 -0.043 -1.014 1.00 0.00 S ATOM 0 H CYS A 59 8.025 -1.339 -4.288 1.00 0.00 H new ATOM 0 HA CYS A 59 8.422 0.844 -2.619 1.00 0.00 H new ATOM 0 HB2 CYS A 59 10.932 -0.676 -3.322 1.00 0.00 H new ATOM 0 HB3 CYS A 59 10.949 1.066 -3.132 1.00 0.00 H new ATOM 550 N CYS A 60 8.129 1.785 -4.907 1.00 0.00 N ATOM 551 CA CYS A 60 8.066 2.495 -6.184 1.00 0.00 C ATOM 552 C CYS A 60 8.462 3.933 -5.969 1.00 0.00 C ATOM 553 O CYS A 60 8.991 4.231 -4.896 1.00 0.00 O ATOM 554 CB CYS A 60 6.653 2.354 -6.702 1.00 0.00 C ATOM 555 SG CYS A 60 6.564 0.639 -7.323 1.00 0.00 S ATOM 0 H CYS A 60 7.468 2.111 -4.202 1.00 0.00 H new ATOM 0 HA CYS A 60 8.755 2.084 -6.922 1.00 0.00 H new ATOM 0 HB2 CYS A 60 5.922 2.529 -5.913 1.00 0.00 H new ATOM 0 HB3 CYS A 60 6.447 3.074 -7.494 1.00 0.00 H new ATOM 557 N SER A 61 8.013 4.786 -6.905 1.00 0.00 N ATOM 558 CA SER A 61 8.384 6.206 -6.970 1.00 0.00 C ATOM 559 C SER A 61 8.402 6.826 -8.358 1.00 0.00 C ATOM 560 O SER A 61 9.280 7.600 -8.760 1.00 0.00 O ATOM 561 CB SER A 61 9.803 6.342 -6.517 1.00 0.00 C ATOM 562 OG SER A 61 10.868 5.718 -7.196 1.00 0.00 O ATOM 0 H SER A 61 7.373 4.503 -7.647 1.00 0.00 H new ATOM 0 HA SER A 61 7.627 6.706 -6.365 1.00 0.00 H new ATOM 0 HB2 SER A 61 10.025 7.409 -6.497 1.00 0.00 H new ATOM 0 HB3 SER A 61 9.839 5.990 -5.486 1.00 0.00 H new ATOM 0 HG SER A 61 11.712 5.930 -6.745 1.00 0.00 H new ATOM 565 N THR A 62 7.391 6.471 -9.108 1.00 0.00 N ATOM 566 CA THR A 62 7.312 6.938 -10.500 1.00 0.00 C ATOM 567 C THR A 62 5.937 7.530 -10.741 1.00 0.00 C ATOM 568 O THR A 62 5.394 7.286 -11.801 1.00 0.00 O ATOM 569 CB THR A 62 7.646 5.791 -11.489 1.00 0.00 C ATOM 570 OG1 THR A 62 9.009 5.444 -11.288 1.00 0.00 O ATOM 571 CG2 THR A 62 7.519 6.073 -12.996 1.00 0.00 C ATOM 0 H THR A 62 6.620 5.876 -8.804 1.00 0.00 H new ATOM 0 HA THR A 62 8.056 7.715 -10.675 1.00 0.00 H new ATOM 0 HB THR A 62 6.902 5.027 -11.263 1.00 0.00 H new ATOM 0 HG1 THR A 62 9.255 4.718 -11.898 1.00 0.00 H new ATOM 0 HG21 THR A 62 7.785 5.177 -13.557 1.00 0.00 H new ATOM 0 HG22 THR A 62 6.492 6.355 -13.228 1.00 0.00 H new ATOM 0 HG23 THR A 62 8.190 6.887 -13.272 1.00 0.00 H new ATOM 574 N ASP A 63 5.347 8.177 -9.720 1.00 0.00 N ATOM 575 CA ASP A 63 3.986 8.743 -9.772 1.00 0.00 C ATOM 576 C ASP A 63 3.051 7.901 -8.919 1.00 0.00 C ATOM 577 O ASP A 63 1.975 8.343 -8.642 1.00 0.00 O ATOM 578 CB ASP A 63 3.352 8.768 -11.173 1.00 0.00 C ATOM 579 CG ASP A 63 2.157 9.632 -11.400 1.00 0.00 C ATOM 580 OD1 ASP A 63 1.065 9.113 -11.093 1.00 0.00 O ATOM 581 OD2 ASP A 63 2.409 10.740 -11.911 1.00 0.00 O ATOM 0 H ASP A 63 5.809 8.324 -8.822 1.00 0.00 H new ATOM 0 HA ASP A 63 4.102 9.769 -9.422 1.00 0.00 H new ATOM 0 HB2 ASP A 63 4.123 9.076 -11.880 1.00 0.00 H new ATOM 0 HB3 ASP A 63 3.075 7.745 -11.429 1.00 0.00 H new ATOM 583 N LYS A 64 3.341 6.603 -8.754 1.00 0.00 N ATOM 584 CA LYS A 64 2.475 5.710 -7.977 1.00 0.00 C ATOM 585 C LYS A 64 2.974 4.294 -8.200 1.00 0.00 C ATOM 586 O LYS A 64 3.876 4.120 -9.005 1.00 0.00 O ATOM 587 CB LYS A 64 1.069 5.738 -8.533 1.00 0.00 C ATOM 588 CG LYS A 64 0.063 5.130 -7.607 1.00 0.00 C ATOM 589 CD LYS A 64 -1.138 5.327 -8.478 1.00 0.00 C ATOM 590 CE LYS A 64 -2.133 4.479 -7.718 1.00 0.00 C ATOM 591 NZ LYS A 64 -3.485 4.328 -7.938 1.00 0.00 N ATOM 0 H LYS A 64 4.166 6.151 -9.147 1.00 0.00 H new ATOM 0 HA LYS A 64 2.486 6.016 -6.931 1.00 0.00 H new ATOM 0 HB2 LYS A 64 0.787 6.770 -8.741 1.00 0.00 H new ATOM 0 HB3 LYS A 64 1.049 5.205 -9.483 1.00 0.00 H new ATOM 0 HG2 LYS A 64 0.264 4.082 -7.384 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -0.010 5.650 -6.652 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -1.441 6.372 -8.545 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -0.979 4.976 -9.498 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -1.728 3.468 -7.759 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -2.053 4.813 -6.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -3.847 3.550 -7.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -3.978 5.209 -7.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -3.651 4.111 -8.942 1.00 0.00 H new ATOM 596 N CYS A 65 2.454 3.411 -7.333 1.00 0.00 N ATOM 597 CA CYS A 65 2.659 1.957 -7.413 1.00 0.00 C ATOM 598 C CYS A 65 2.330 1.289 -6.089 1.00 0.00 C ATOM 599 O CYS A 65 3.160 0.729 -5.374 1.00 0.00 O ATOM 600 CB CYS A 65 4.106 1.733 -7.688 1.00 0.00 C ATOM 601 SG CYS A 65 4.690 0.045 -7.875 1.00 0.00 S ATOM 0 H CYS A 65 1.871 3.692 -6.545 1.00 0.00 H new ATOM 0 HA CYS A 65 2.016 1.540 -8.188 1.00 0.00 H new ATOM 0 HB2 CYS A 65 4.358 2.274 -8.600 1.00 0.00 H new ATOM 0 HB3 CYS A 65 4.673 2.192 -6.878 1.00 0.00 H new ATOM 603 N ASN A 66 1.132 1.638 -5.688 1.00 0.00 N ATOM 604 CA ASN A 66 0.563 1.096 -4.470 1.00 0.00 C ATOM 605 C ASN A 66 -0.954 1.089 -4.556 1.00 0.00 C ATOM 606 O ASN A 66 -1.620 1.593 -3.657 1.00 0.00 O ATOM 607 CB ASN A 66 1.224 1.897 -3.358 1.00 0.00 C ATOM 608 CG ASN A 66 0.837 3.341 -3.396 1.00 0.00 C ATOM 609 OD1 ASN A 66 0.030 3.967 -2.715 1.00 0.00 O ATOM 610 ND2 ASN A 66 1.399 3.911 -4.388 1.00 0.00 N ATOM 0 H ASN A 66 0.529 2.294 -6.184 1.00 0.00 H new ATOM 0 HA ASN A 66 0.765 0.043 -4.275 1.00 0.00 H new ATOM 0 HB2 ASN A 66 0.946 1.473 -2.393 1.00 0.00 H new ATOM 0 HB3 ASN A 66 2.307 1.810 -3.444 1.00 0.00 H new ATOM 0 HD21 ASN A 66 1.177 4.881 -4.612 1.00 0.00 H new ATOM 0 HD22 ASN A 66 2.071 3.397 -4.958 1.00 0.00 H new ATOM 614 N PRO A 67 -1.512 0.606 -5.651 1.00 0.00 N ATOM 615 CA PRO A 67 -2.945 0.576 -5.881 1.00 0.00 C ATOM 616 C PRO A 67 -3.640 -0.372 -4.926 1.00 0.00 C ATOM 617 O PRO A 67 -3.212 -0.537 -3.809 1.00 0.00 O ATOM 618 CB PRO A 67 -3.166 0.492 -7.377 1.00 0.00 C ATOM 619 CG PRO A 67 -1.997 -0.391 -7.775 1.00 0.00 C ATOM 620 CD PRO A 67 -0.869 -0.011 -6.826 1.00 0.00 C ATOM 0 HA PRO A 67 -3.473 1.489 -5.606 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -4.128 0.047 -7.630 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -3.131 1.470 -7.858 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -2.251 -1.447 -7.682 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -1.712 -0.222 -8.813 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -0.290 -0.889 -6.537 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -0.177 0.684 -7.302 1.00 0.00 H new ATOM 621 N HIS A 68 -4.841 -0.772 -5.392 1.00 0.00 N ATOM 622 CA HIS A 68 -5.610 -1.779 -4.681 1.00 0.00 C ATOM 623 C HIS A 68 -6.958 -1.959 -5.385 1.00 0.00 C ATOM 624 O HIS A 68 -7.702 -0.999 -5.518 1.00 0.00 O ATOM 625 CB HIS A 68 -5.778 -1.359 -3.223 1.00 0.00 C ATOM 626 CG HIS A 68 -6.620 -2.205 -2.333 1.00 0.00 C ATOM 627 ND1 HIS A 68 -7.689 -1.820 -1.818 1.00 0.00 N ATOM 628 CD2 HIS A 68 -6.728 -3.566 -2.395 1.00 0.00 C ATOM 629 CE1 HIS A 68 -8.585 -2.668 -1.744 1.00 0.00 C ATOM 630 NE2 HIS A 68 -7.951 -3.795 -2.038 1.00 0.00 N ATOM 0 H HIS A 68 -5.281 -0.414 -6.240 1.00 0.00 H new ATOM 0 HA HIS A 68 -5.091 -2.737 -4.688 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -4.784 -1.297 -2.779 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -6.194 -0.352 -3.214 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -5.970 -4.283 -2.676 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -9.627 -2.526 -1.500 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -8.373 -4.723 -1.989 1.00 0.00 H new ATOM 633 N PRO A 69 -7.180 -3.196 -5.866 1.00 0.00 N ATOM 634 CA PRO A 69 -8.423 -3.552 -6.558 1.00 0.00 C ATOM 635 C PRO A 69 -9.567 -3.637 -5.549 1.00 0.00 C ATOM 636 O PRO A 69 -9.379 -3.192 -4.425 1.00 0.00 O ATOM 637 CB PRO A 69 -8.093 -4.904 -7.192 1.00 0.00 C ATOM 638 CG PRO A 69 -7.082 -5.540 -6.238 1.00 0.00 C ATOM 639 CD PRO A 69 -6.271 -4.351 -5.732 1.00 0.00 C ATOM 0 HA PRO A 69 -8.750 -2.828 -7.304 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -8.985 -5.522 -7.294 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -7.673 -4.782 -8.191 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -7.577 -6.065 -5.421 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -6.451 -6.268 -6.749 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -5.962 -4.494 -4.697 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -5.363 -4.211 -6.319 1.00 0.00 H new ATOM 640 N LYS A 70 -10.702 -4.190 -5.962 1.00 0.00 N ATOM 641 CA LYS A 70 -11.888 -4.411 -5.114 1.00 0.00 C ATOM 642 C LYS A 70 -12.306 -3.076 -4.483 1.00 0.00 C ATOM 643 O LYS A 70 -13.034 -2.305 -5.108 1.00 0.00 O ATOM 644 CB LYS A 70 -11.603 -5.488 -4.060 1.00 0.00 C ATOM 645 CG LYS A 70 -12.885 -5.815 -3.304 1.00 0.00 C ATOM 646 CD LYS A 70 -12.568 -6.710 -2.119 1.00 0.00 C ATOM 647 CE LYS A 70 -13.873 -7.051 -1.417 1.00 0.00 C ATOM 648 NZ LYS A 70 -13.566 -7.813 -0.210 1.00 0.00 N ATOM 0 H LYS A 70 -10.835 -4.509 -6.922 1.00 0.00 H new ATOM 0 HA LYS A 70 -12.717 -4.778 -5.719 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -11.212 -6.386 -4.539 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -10.839 -5.139 -3.366 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -13.360 -4.896 -2.961 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -13.593 -6.311 -3.968 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -12.067 -7.619 -2.453 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -11.888 -6.205 -1.433 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -14.415 -6.140 -1.162 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -14.518 -7.631 -2.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -14.283 -7.616 0.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -13.567 -8.829 -0.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -12.628 -7.537 0.146 1.00 0.00 H new ATOM 653 N GLN A 71 -11.738 -2.785 -3.323 1.00 0.00 N ATOM 654 CA GLN A 71 -11.972 -1.502 -2.661 1.00 0.00 C ATOM 655 C GLN A 71 -13.446 -1.469 -2.255 1.00 0.00 C ATOM 656 O GLN A 71 -14.052 -2.500 -1.957 1.00 0.00 O ATOM 657 CB GLN A 71 -11.569 -0.298 -3.535 1.00 0.00 C ATOM 658 CG GLN A 71 -10.066 -0.168 -3.747 1.00 0.00 C ATOM 659 CD GLN A 71 -9.345 0.400 -2.522 1.00 0.00 C ATOM 660 OE1 GLN A 71 -9.833 0.529 -1.420 1.00 0.00 O ATOM 661 NE2 GLN A 71 -8.065 0.643 -2.666 1.00 0.00 N ATOM 0 H GLN A 71 -11.113 -3.414 -2.819 1.00 0.00 H new ATOM 0 HA GLN A 71 -11.338 -1.415 -1.779 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -12.057 -0.386 -4.506 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -11.942 0.616 -3.072 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -9.651 -1.147 -3.987 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -9.878 0.477 -4.606 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -7.627 0.543 -3.582 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -7.507 0.932 -1.862 1.00 0.00 H new ATOM 665 N ARG A 72 -13.888 -0.259 -1.966 1.00 0.00 N ATOM 666 CA ARG A 72 -15.264 -0.022 -1.536 1.00 0.00 C ATOM 667 C ARG A 72 -15.677 1.325 -2.078 1.00 0.00 C ATOM 668 O ARG A 72 -15.079 2.345 -1.749 1.00 0.00 O ATOM 669 CB ARG A 72 -15.484 -0.021 -0.026 1.00 0.00 C ATOM 670 CG ARG A 72 -16.918 0.065 0.464 1.00 0.00 C ATOM 671 CD ARG A 72 -16.930 -0.213 1.962 1.00 0.00 C ATOM 672 NE ARG A 72 -16.108 0.749 2.724 1.00 0.00 N ATOM 673 CZ ARG A 72 -15.463 0.463 3.854 1.00 0.00 C ATOM 674 NH1 ARG A 72 -15.522 -0.745 4.399 1.00 0.00 N ATOM 675 NH2 ARG A 72 -14.768 1.413 4.463 1.00 0.00 N ATOM 0 H ARG A 72 -13.314 0.583 -2.020 1.00 0.00 H new ATOM 0 HA ARG A 72 -15.859 -0.852 -1.918 1.00 0.00 H new ATOM 0 HB2 ARG A 72 -15.042 -0.930 0.381 1.00 0.00 H new ATOM 0 HB3 ARG A 72 -14.932 0.819 0.396 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -17.331 1.052 0.258 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -17.543 -0.658 -0.061 1.00 0.00 H new ATOM 0 HD2 ARG A 72 -17.957 -0.177 2.326 1.00 0.00 H new ATOM 0 HD3 ARG A 72 -16.563 -1.223 2.143 1.00 0.00 H new ATOM 0 HE ARG A 72 -16.029 1.698 2.360 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -16.070 -1.480 3.952 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -15.019 -0.939 5.265 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -14.731 2.352 4.066 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -14.270 1.205 5.329 1.00 0.00 H new ATOM 682 N PRO A 73 -16.800 1.264 -2.810 1.00 0.00 N ATOM 683 CA PRO A 73 -17.418 2.455 -3.385 1.00 0.00 C ATOM 684 C PRO A 73 -18.159 3.290 -2.316 1.00 0.00 C ATOM 685 O PRO A 73 -19.251 3.790 -2.551 1.00 0.00 O ATOM 686 CB PRO A 73 -18.325 1.862 -4.468 1.00 0.00 C ATOM 687 CG PRO A 73 -18.763 0.509 -3.908 1.00 0.00 C ATOM 688 CD PRO A 73 -17.529 0.026 -3.160 1.00 0.00 C ATOM 0 HA PRO A 73 -16.712 3.176 -3.797 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -19.182 2.506 -4.663 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -17.792 1.746 -5.412 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -19.623 0.607 -3.245 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -19.049 -0.182 -4.701 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -17.801 -0.540 -2.269 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -16.920 -0.631 -3.781 1.00 0.00 H new ATOM 689 N GLY A 74 -17.525 3.418 -1.141 1.00 0.00 N ATOM 690 CA GLY A 74 -18.117 4.111 0.024 1.00 0.00 C ATOM 691 C GLY A 74 -17.454 3.728 1.355 1.00 0.00 C ATOM 692 O GLY A 74 -18.188 3.218 2.227 1.00 0.00 O ATOM 693 OXT GLY A 74 -16.208 3.821 1.422 1.00 99.99 O ATOM 0 H GLY A 74 -16.591 3.047 -0.967 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -18.032 5.188 -0.120 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -19.181 3.879 0.075 1.00 0.00 H new