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 6 THR OG1 : rot 50:sc= 0.33 USER MOD Set 1.2: A 68 HIS : no HD1:sc= -14.2! C(o=-26!,f=-29!) USER MOD Set 1.3: A 71 GLN :FLIP amide:sc= -11.8! C(o=-29!,f=-26!) USER MOD Set 2.1: A 24 TYR OH : rot -119:sc= -3.37! USER MOD Set 2.2: A 26 LYS NZ :NH3+ 155:sc= -1.64! (180deg=-3.3!) USER MOD Set 2.3: A 51 LYS NZ :NH3+ 150:sc= -7.2! (180deg=-9.53!) USER MOD Single : A 4 HIS : no HD1:sc= -10.1! C(o=-10!,f=-13!) USER MOD Single : A 5 THR OG1 : rot 6:sc= 0.359 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 9:sc= 0.985 USER MOD Single : A 15 THR OG1 : rot -89:sc= 1.19 USER MOD Single : A 27 MET CE :methyl -158:sc= -0.453 (180deg=-1.85!) USER MOD Single : A 34 SER OG : rot 33:sc= 0.642 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -118:sc= -7.94! (180deg=-13.9!) 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= -0.532 USER MOD Single : A 58 THR OG1 : rot -124:sc= 0.877 USER MOD Single : A 61 SER OG : rot 69:sc= 0.0197 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ -143:sc= -0.18 (180deg=-0.72) USER MOD Single : A 66 ASN : amide:sc= -15.4! C(o=-15!,f=-16!) USER MOD Single : A 70 LYS NZ :NH3+ -145:sc= -16.4! (180deg=-17.3!) USER MOD ----------------------------------------------------------------- ATOM 12 N VAL A 2 3.589 11.322 -4.970 1.00 0.00 N ATOM 13 CA VAL A 2 4.079 10.100 -5.637 1.00 0.00 C ATOM 14 C VAL A 2 2.908 9.147 -5.746 1.00 0.00 C ATOM 15 O VAL A 2 1.955 9.556 -6.332 1.00 0.00 O ATOM 16 CB VAL A 2 5.232 9.454 -4.867 1.00 0.00 C ATOM 17 CG1 VAL A 2 5.133 9.870 -3.380 1.00 0.00 C ATOM 18 CG2 VAL A 2 5.470 7.967 -5.274 1.00 0.00 C ATOM 0 HA VAL A 2 4.472 10.350 -6.623 1.00 0.00 H new ATOM 0 HB VAL A 2 6.210 9.839 -5.156 1.00 0.00 H new ATOM 0 HG11 VAL A 2 5.950 9.415 -2.820 1.00 0.00 H new ATOM 0 HG12 VAL A 2 5.198 10.955 -3.301 1.00 0.00 H new ATOM 0 HG13 VAL A 2 4.181 9.533 -2.970 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.300 7.560 -4.696 1.00 0.00 H new ATOM 0 HG22 VAL A 2 4.569 7.387 -5.074 1.00 0.00 H new ATOM 0 HG23 VAL A 2 5.708 7.914 -6.336 1.00 0.00 H new ATOM 20 N CYS A 3 2.786 8.182 -4.870 1.00 0.00 N ATOM 21 CA CYS A 3 1.828 7.117 -5.008 1.00 0.00 C ATOM 22 C CYS A 3 0.493 7.769 -4.822 1.00 0.00 C ATOM 23 O CYS A 3 0.351 8.603 -3.962 1.00 0.00 O ATOM 24 CB CYS A 3 2.106 6.258 -3.830 1.00 0.00 C ATOM 25 SG CYS A 3 1.688 6.766 -2.141 1.00 0.00 S ATOM 0 H CYS A 3 3.359 8.114 -4.029 1.00 0.00 H new ATOM 0 HA CYS A 3 1.864 6.564 -5.947 1.00 0.00 H new ATOM 0 HB2 CYS A 3 1.597 5.310 -4.007 1.00 0.00 H new ATOM 0 HB3 CYS A 3 3.176 6.052 -3.839 1.00 0.00 H new ATOM 27 N HIS A 4 -0.466 7.277 -5.539 1.00 0.00 N ATOM 28 CA HIS A 4 -1.784 7.905 -5.540 1.00 0.00 C ATOM 29 C HIS A 4 -2.803 6.786 -5.527 1.00 0.00 C ATOM 30 O HIS A 4 -3.563 6.516 -6.460 1.00 0.00 O ATOM 31 CB HIS A 4 -2.070 8.874 -6.698 1.00 0.00 C ATOM 32 CG HIS A 4 -1.033 9.931 -7.065 1.00 0.00 C ATOM 33 ND1 HIS A 4 -0.186 9.924 -8.083 1.00 0.00 N ATOM 34 CD2 HIS A 4 -0.898 11.100 -6.476 1.00 0.00 C ATOM 35 CE1 HIS A 4 0.514 11.054 -8.092 1.00 0.00 C ATOM 36 NE2 HIS A 4 0.069 11.777 -7.073 1.00 0.00 N ATOM 0 H HIS A 4 -0.381 6.451 -6.132 1.00 0.00 H new ATOM 0 HA HIS A 4 -1.835 8.544 -4.658 1.00 0.00 H new ATOM 0 HB2 HIS A 4 -2.254 8.273 -7.589 1.00 0.00 H new ATOM 0 HB3 HIS A 4 -2.999 9.394 -6.467 1.00 0.00 H new ATOM 0 HD2 HIS A 4 -1.483 11.451 -5.639 1.00 0.00 H new ATOM 0 HE1 HIS A 4 1.291 11.329 -8.790 1.00 0.00 H new ATOM 0 HE2 HIS A 4 0.413 12.697 -6.797 1.00 0.00 H new ATOM 39 N THR A 5 -2.700 6.074 -4.424 1.00 0.00 N ATOM 40 CA THR A 5 -3.565 4.949 -4.194 1.00 0.00 C ATOM 41 C THR A 5 -3.888 4.791 -2.698 1.00 0.00 C ATOM 42 O THR A 5 -4.659 5.606 -2.206 1.00 0.00 O ATOM 43 CB THR A 5 -2.888 3.756 -4.830 1.00 0.00 C ATOM 44 OG1 THR A 5 -2.844 3.729 -6.246 1.00 0.00 O ATOM 45 CG2 THR A 5 -4.002 2.855 -4.738 1.00 0.00 C ATOM 0 H THR A 5 -2.028 6.258 -3.679 1.00 0.00 H new ATOM 0 HA THR A 5 -4.546 5.077 -4.652 1.00 0.00 H new ATOM 0 HB THR A 5 -1.893 3.637 -4.401 1.00 0.00 H new ATOM 0 HG1 THR A 5 -3.204 4.569 -6.601 1.00 0.00 H new ATOM 0 HG21 THR A 5 -3.724 1.888 -5.158 1.00 0.00 H new ATOM 0 HG22 THR A 5 -4.283 2.729 -3.692 1.00 0.00 H new ATOM 0 HG23 THR A 5 -4.846 3.263 -5.294 1.00 0.00 H new ATOM 48 N THR A 6 -3.402 3.721 -2.075 1.00 0.00 N ATOM 49 CA THR A 6 -3.764 3.459 -0.664 1.00 0.00 C ATOM 50 C THR A 6 -2.694 4.287 0.030 1.00 0.00 C ATOM 51 O THR A 6 -2.404 5.384 -0.498 1.00 0.00 O ATOM 52 CB THR A 6 -3.739 1.971 -0.230 1.00 0.00 C ATOM 53 OG1 THR A 6 -4.443 1.037 -0.974 1.00 0.00 O ATOM 54 CG2 THR A 6 -3.982 1.566 1.213 1.00 0.00 C ATOM 0 H THR A 6 -2.776 3.035 -2.498 1.00 0.00 H new ATOM 0 HA THR A 6 -4.798 3.714 -0.431 1.00 0.00 H new ATOM 0 HB THR A 6 -2.670 1.941 -0.439 1.00 0.00 H new ATOM 0 HG1 THR A 6 -4.215 1.135 -1.922 1.00 0.00 H new ATOM 0 HG21 THR A 6 -3.921 0.481 1.302 1.00 0.00 H new ATOM 0 HG22 THR A 6 -3.228 2.025 1.852 1.00 0.00 H new ATOM 0 HG23 THR A 6 -4.972 1.900 1.523 1.00 0.00 H new ATOM 57 N ALA A 7 -2.311 3.921 1.229 1.00 0.00 N ATOM 58 CA ALA A 7 -1.412 4.653 2.144 1.00 0.00 C ATOM 59 C ALA A 7 -2.077 5.016 3.446 1.00 0.00 C ATOM 60 O ALA A 7 -2.387 6.189 3.601 1.00 0.00 O ATOM 61 CB ALA A 7 -0.718 5.906 1.525 1.00 0.00 C ATOM 0 H ALA A 7 -2.632 3.043 1.638 1.00 0.00 H new ATOM 0 HA ALA A 7 -0.618 3.934 2.343 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -0.079 6.375 2.273 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -0.113 5.602 0.671 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -1.476 6.617 1.198 1.00 0.00 H new ATOM 63 N THR A 8 -2.421 4.018 4.280 1.00 0.00 N ATOM 64 CA THR A 8 -3.208 4.294 5.508 1.00 0.00 C ATOM 65 C THR A 8 -4.679 4.381 5.117 1.00 0.00 C ATOM 66 O THR A 8 -5.214 5.488 5.050 1.00 0.00 O ATOM 67 CB THR A 8 -2.803 5.645 6.157 1.00 0.00 C ATOM 68 OG1 THR A 8 -1.453 5.555 6.566 1.00 0.00 O ATOM 69 CG2 THR A 8 -3.655 6.231 7.287 1.00 0.00 C ATOM 0 H THR A 8 -2.178 3.038 4.138 1.00 0.00 H new ATOM 0 HA THR A 8 -3.021 3.495 6.225 1.00 0.00 H new ATOM 0 HB THR A 8 -2.984 6.366 5.360 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.179 6.401 6.977 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.222 7.175 7.617 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.669 6.403 6.926 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.681 5.532 8.123 1.00 0.00 H new ATOM 72 N SER A 9 -5.232 3.233 4.669 1.00 0.00 N ATOM 73 CA SER A 9 -6.667 3.083 4.338 1.00 0.00 C ATOM 74 C SER A 9 -6.977 3.220 2.818 1.00 0.00 C ATOM 75 O SER A 9 -6.149 2.802 2.031 1.00 0.00 O ATOM 76 CB SER A 9 -7.465 4.066 5.204 1.00 0.00 C ATOM 77 OG SER A 9 -7.555 3.905 6.588 1.00 0.00 O ATOM 0 H SER A 9 -4.693 2.379 4.526 1.00 0.00 H new ATOM 0 HA SER A 9 -6.974 2.063 4.569 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.048 5.057 5.026 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.484 4.075 4.818 1.00 0.00 H new ATOM 0 HG SER A 9 -8.101 4.626 6.966 1.00 0.00 H new ATOM 80 N PRO A 10 -8.106 3.748 2.324 1.00 0.00 N ATOM 81 CA PRO A 10 -8.346 3.938 0.885 1.00 0.00 C ATOM 82 C PRO A 10 -7.532 5.090 0.295 1.00 0.00 C ATOM 83 O PRO A 10 -7.296 5.114 -0.909 1.00 0.00 O ATOM 84 CB PRO A 10 -9.854 4.200 0.810 1.00 0.00 C ATOM 85 CG PRO A 10 -10.192 4.944 2.093 1.00 0.00 C ATOM 86 CD PRO A 10 -9.385 4.062 3.002 1.00 0.00 C ATOM 0 HA PRO A 10 -8.033 3.076 0.296 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -10.108 4.794 -0.068 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -10.413 3.267 0.736 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.863 5.983 2.092 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -11.257 4.948 2.325 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.199 4.563 3.952 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -9.931 3.146 3.227 1.00 0.00 H new ATOM 87 N ILE A 11 -7.231 6.092 1.138 1.00 0.00 N ATOM 88 CA ILE A 11 -6.435 7.277 0.741 1.00 0.00 C ATOM 89 C ILE A 11 -7.223 7.930 -0.363 1.00 0.00 C ATOM 90 O ILE A 11 -8.446 7.687 -0.463 1.00 0.00 O ATOM 91 CB ILE A 11 -4.998 6.869 0.298 1.00 0.00 C ATOM 92 CG1 ILE A 11 -4.271 6.564 1.559 1.00 0.00 C ATOM 93 CG2 ILE A 11 -4.015 7.868 -0.320 1.00 0.00 C ATOM 94 CD1 ILE A 11 -4.774 5.290 2.179 1.00 0.00 C ATOM 0 H ILE A 11 -7.530 6.108 2.113 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.282 7.970 1.568 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.217 6.124 -0.467 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.204 6.476 1.355 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.395 7.388 2.262 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.078 7.361 -0.550 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.440 8.277 -1.236 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.827 8.677 0.386 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.225 5.092 3.099 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -5.836 5.389 2.404 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -4.627 4.464 1.483 1.00 0.00 H new ATOM 96 N SER A 12 -6.556 8.681 -1.176 1.00 0.00 N ATOM 97 CA SER A 12 -7.103 9.380 -2.331 1.00 0.00 C ATOM 98 C SER A 12 -6.000 10.010 -3.153 1.00 0.00 C ATOM 99 O SER A 12 -6.173 11.140 -3.570 1.00 0.00 O ATOM 100 CB SER A 12 -8.014 10.494 -1.806 1.00 0.00 C ATOM 101 OG SER A 12 -9.213 9.895 -1.345 1.00 0.00 O ATOM 0 H SER A 12 -5.556 8.844 -1.060 1.00 0.00 H new ATOM 0 HA SER A 12 -7.645 8.674 -2.961 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.524 11.038 -0.999 1.00 0.00 H new ATOM 0 HB3 SER A 12 -8.227 11.216 -2.594 1.00 0.00 H new ATOM 0 HG SER A 12 -9.110 8.920 -1.337 1.00 0.00 H new ATOM 104 N ALA A 13 -4.836 9.337 -3.226 1.00 0.00 N ATOM 105 CA ALA A 13 -3.702 9.846 -3.998 1.00 0.00 C ATOM 106 C ALA A 13 -2.644 10.336 -3.052 1.00 0.00 C ATOM 107 O ALA A 13 -1.512 10.108 -3.423 1.00 0.00 O ATOM 108 CB ALA A 13 -3.909 10.960 -5.044 1.00 0.00 C ATOM 0 H ALA A 13 -4.663 8.446 -2.761 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.447 8.971 -4.596 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.954 11.203 -5.511 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.609 10.618 -5.806 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.310 11.848 -4.555 1.00 0.00 H new ATOM 110 N VAL A 14 -3.047 10.903 -1.909 1.00 0.00 N ATOM 111 CA VAL A 14 -2.190 11.414 -0.815 1.00 0.00 C ATOM 112 C VAL A 14 -0.766 11.465 -1.269 1.00 0.00 C ATOM 113 O VAL A 14 -0.432 12.558 -1.669 1.00 0.00 O ATOM 114 CB VAL A 14 -2.302 10.664 0.517 1.00 0.00 C ATOM 115 CG1 VAL A 14 -1.201 11.007 1.539 1.00 0.00 C ATOM 116 CG2 VAL A 14 -3.633 11.060 1.140 1.00 0.00 C ATOM 0 H VAL A 14 -4.038 11.028 -1.704 1.00 0.00 H new ATOM 0 HA VAL A 14 -2.565 12.414 -0.598 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.207 9.601 0.294 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -1.359 10.431 2.451 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -0.226 10.762 1.119 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.239 12.071 1.771 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -3.755 10.547 2.094 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.653 12.138 1.302 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -4.446 10.779 0.471 1.00 0.00 H new ATOM 118 N THR A 15 -0.128 10.274 -1.214 1.00 0.00 N ATOM 119 CA THR A 15 1.199 9.995 -1.751 1.00 0.00 C ATOM 120 C THR A 15 2.105 9.787 -0.577 1.00 0.00 C ATOM 121 O THR A 15 3.273 10.142 -0.703 1.00 0.00 O ATOM 122 CB THR A 15 1.819 11.116 -2.584 1.00 0.00 C ATOM 123 OG1 THR A 15 2.078 12.237 -1.723 1.00 0.00 O ATOM 124 CG2 THR A 15 1.006 11.463 -3.832 1.00 0.00 C ATOM 0 H THR A 15 -0.551 9.456 -0.774 1.00 0.00 H new ATOM 0 HA THR A 15 1.089 9.137 -2.414 1.00 0.00 H new ATOM 0 HB THR A 15 2.768 10.773 -2.996 1.00 0.00 H new ATOM 0 HG1 THR A 15 1.286 12.813 -1.689 1.00 0.00 H new ATOM 0 HG21 THR A 15 1.502 12.266 -4.378 1.00 0.00 H new ATOM 0 HG22 THR A 15 0.928 10.584 -4.472 1.00 0.00 H new ATOM 0 HG23 THR A 15 0.008 11.787 -3.538 1.00 0.00 H new ATOM 127 N CYS A 16 1.528 9.310 0.531 1.00 0.00 N ATOM 128 CA CYS A 16 2.279 9.034 1.745 1.00 0.00 C ATOM 129 C CYS A 16 2.755 10.354 2.374 1.00 0.00 C ATOM 130 O CYS A 16 2.173 11.406 2.084 1.00 0.00 O ATOM 131 CB CYS A 16 3.381 8.127 1.191 1.00 0.00 C ATOM 132 SG CYS A 16 5.028 8.855 0.739 1.00 0.00 S ATOM 0 H CYS A 16 0.531 9.107 0.604 1.00 0.00 H new ATOM 0 HA CYS A 16 1.744 8.558 2.567 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.562 7.345 1.929 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.985 7.639 0.300 1.00 0.00 H new ATOM 174 N LEU A 22 7.900 9.025 -4.177 1.00 0.00 N ATOM 175 CA LEU A 22 8.070 7.644 -3.648 1.00 0.00 C ATOM 176 C LEU A 22 7.002 7.307 -2.602 1.00 0.00 C ATOM 177 O LEU A 22 6.513 8.134 -1.853 1.00 0.00 O ATOM 178 CB LEU A 22 9.439 7.389 -3.033 1.00 0.00 C ATOM 179 CG LEU A 22 10.603 7.563 -4.027 1.00 0.00 C ATOM 180 CD1 LEU A 22 10.808 8.784 -4.946 1.00 0.00 C ATOM 181 CD2 LEU A 22 11.915 7.365 -3.322 1.00 0.00 C ATOM 0 HA LEU A 22 7.965 6.999 -4.521 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.584 8.070 -2.194 1.00 0.00 H new ATOM 0 HB3 LEU A 22 9.464 6.376 -2.630 1.00 0.00 H new ATOM 0 HG LEU A 22 10.259 6.812 -4.738 1.00 0.00 H new ATOM 0 HD11 LEU A 22 11.709 8.643 -5.543 1.00 0.00 H new ATOM 0 HD12 LEU A 22 9.948 8.890 -5.607 1.00 0.00 H new ATOM 0 HD13 LEU A 22 10.912 9.683 -4.339 1.00 0.00 H new ATOM 0 HD21 LEU A 22 12.732 7.490 -4.032 1.00 0.00 H new ATOM 0 HD22 LEU A 22 12.013 8.100 -2.523 1.00 0.00 H new ATOM 0 HD23 LEU A 22 11.953 6.361 -2.898 1.00 0.00 H new ATOM 183 N CYS A 23 6.702 6.032 -2.483 1.00 0.00 N ATOM 184 CA CYS A 23 5.696 5.598 -1.516 1.00 0.00 C ATOM 185 C CYS A 23 5.858 4.126 -1.248 1.00 0.00 C ATOM 186 O CYS A 23 5.609 3.297 -2.122 1.00 0.00 O ATOM 187 CB CYS A 23 4.285 5.757 -2.015 1.00 0.00 C ATOM 188 SG CYS A 23 3.592 7.432 -2.077 1.00 0.00 S ATOM 0 H CYS A 23 7.127 5.283 -3.029 1.00 0.00 H new ATOM 0 HA CYS A 23 5.849 6.220 -0.634 1.00 0.00 H new ATOM 0 HB2 CYS A 23 4.236 5.337 -3.020 1.00 0.00 H new ATOM 0 HB3 CYS A 23 3.636 5.150 -1.384 1.00 0.00 H new ATOM 190 N TYR A 24 6.325 3.840 -0.046 1.00 0.00 N ATOM 191 CA TYR A 24 6.564 2.448 0.344 1.00 0.00 C ATOM 192 C TYR A 24 5.271 1.594 0.152 1.00 0.00 C ATOM 193 O TYR A 24 4.161 1.912 0.500 1.00 0.00 O ATOM 194 CB TYR A 24 7.176 2.441 1.757 1.00 0.00 C ATOM 195 CG TYR A 24 6.269 2.045 2.913 1.00 0.00 C ATOM 196 CD1 TYR A 24 4.920 2.215 2.841 1.00 0.00 C ATOM 197 CD2 TYR A 24 6.706 1.289 3.961 1.00 0.00 C ATOM 198 CE1 TYR A 24 3.943 1.579 3.552 1.00 0.00 C ATOM 199 CE2 TYR A 24 5.742 0.769 4.798 1.00 0.00 C ATOM 200 CZ TYR A 24 4.383 0.829 4.592 1.00 0.00 C ATOM 201 OH TYR A 24 3.483 0.337 5.457 1.00 0.00 O ATOM 0 H TYR A 24 6.545 4.532 0.670 1.00 0.00 H new ATOM 0 HA TYR A 24 7.292 1.959 -0.304 1.00 0.00 H new ATOM 0 HB2 TYR A 24 8.029 1.762 1.751 1.00 0.00 H new ATOM 0 HB3 TYR A 24 7.564 3.439 1.960 1.00 0.00 H new ATOM 0 HD1 TYR A 24 4.578 2.950 2.127 1.00 0.00 H new ATOM 0 HD2 TYR A 24 7.757 1.107 4.127 1.00 0.00 H new ATOM 0 HE1 TYR A 24 2.896 1.667 3.304 1.00 0.00 H new ATOM 0 HE2 TYR A 24 6.083 0.271 5.694 1.00 0.00 H new ATOM 0 HH TYR A 24 3.663 0.690 6.353 1.00 0.00 H new ATOM 208 N ARG A 25 5.355 0.576 -0.664 1.00 0.00 N ATOM 209 CA ARG A 25 4.148 -0.248 -0.724 1.00 0.00 C ATOM 210 C ARG A 25 4.348 -1.538 0.042 1.00 0.00 C ATOM 211 O ARG A 25 5.378 -2.173 -0.104 1.00 0.00 O ATOM 212 CB ARG A 25 3.599 -0.300 -2.136 1.00 0.00 C ATOM 213 CG ARG A 25 2.493 -1.349 -2.228 1.00 0.00 C ATOM 214 CD ARG A 25 2.081 -1.543 -3.671 1.00 0.00 C ATOM 215 NE ARG A 25 2.771 -2.699 -4.220 1.00 0.00 N ATOM 216 CZ ARG A 25 2.378 -3.945 -4.011 1.00 0.00 C ATOM 217 NH1 ARG A 25 1.307 -4.212 -3.274 1.00 0.00 N ATOM 218 NH2 ARG A 25 3.084 -4.929 -4.533 1.00 0.00 N ATOM 0 H ARG A 25 6.148 0.305 -1.245 1.00 0.00 H new ATOM 0 HA ARG A 25 3.315 0.204 -0.186 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.209 0.678 -2.420 1.00 0.00 H new ATOM 0 HB3 ARG A 25 4.398 -0.540 -2.837 1.00 0.00 H new ATOM 0 HG2 ARG A 25 2.841 -2.294 -1.811 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.634 -1.036 -1.635 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.002 -1.685 -3.737 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.321 -0.653 -4.252 1.00 0.00 H new ATOM 0 HE ARG A 25 3.599 -2.542 -4.795 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.772 -3.450 -2.858 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.019 -5.179 -3.124 1.00 0.00 H new ATOM 0 HH21 ARG A 25 3.916 -4.722 -5.086 1.00 0.00 H new ATOM 0 HH22 ARG A 25 2.798 -5.897 -4.384 1.00 0.00 H new ATOM 225 N LYS A 26 3.461 -1.764 0.995 1.00 0.00 N ATOM 226 CA LYS A 26 3.547 -3.014 1.754 1.00 0.00 C ATOM 227 C LYS A 26 2.141 -3.510 2.022 1.00 0.00 C ATOM 228 O LYS A 26 1.295 -2.647 2.153 1.00 0.00 O ATOM 229 CB LYS A 26 4.276 -2.754 3.062 1.00 0.00 C ATOM 230 CG LYS A 26 4.492 -4.147 3.640 1.00 0.00 C ATOM 231 CD LYS A 26 5.216 -4.144 4.948 1.00 0.00 C ATOM 232 CE LYS A 26 5.618 -5.365 5.748 1.00 0.00 C ATOM 233 NZ LYS A 26 6.133 -4.943 7.068 1.00 0.00 N ATOM 0 H LYS A 26 2.703 -1.135 1.259 1.00 0.00 H new ATOM 0 HA LYS A 26 4.096 -3.769 1.191 1.00 0.00 H new ATOM 0 HB2 LYS A 26 5.222 -2.238 2.897 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.685 -2.130 3.732 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.524 -4.632 3.770 1.00 0.00 H new ATOM 0 HG3 LYS A 26 5.055 -4.746 2.924 1.00 0.00 H new ATOM 0 HD2 LYS A 26 6.139 -3.591 4.772 1.00 0.00 H new ATOM 0 HD3 LYS A 26 4.606 -3.540 5.620 1.00 0.00 H new ATOM 0 HE2 LYS A 26 4.762 -6.028 5.875 1.00 0.00 H new ATOM 0 HE3 LYS A 26 6.381 -5.929 5.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.012 -5.717 7.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 7.143 -4.707 6.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 5.607 -4.107 7.395 1.00 0.00 H new ATOM 238 N MET A 27 1.991 -4.806 2.299 1.00 0.00 N ATOM 239 CA MET A 27 0.726 -5.504 2.589 1.00 0.00 C ATOM 240 C MET A 27 -0.079 -5.719 1.336 1.00 0.00 C ATOM 241 O MET A 27 0.319 -5.227 0.285 1.00 0.00 O ATOM 242 CB MET A 27 -0.134 -4.737 3.566 1.00 0.00 C ATOM 243 CG MET A 27 0.673 -4.720 4.831 1.00 0.00 C ATOM 244 SD MET A 27 0.578 -6.205 5.854 1.00 0.00 S ATOM 245 CE MET A 27 -1.177 -6.145 6.136 1.00 0.00 C ATOM 0 H MET A 27 2.791 -5.438 2.330 1.00 0.00 H new ATOM 0 HA MET A 27 1.007 -6.462 3.026 1.00 0.00 H new ATOM 0 HB2 MET A 27 -0.338 -3.727 3.210 1.00 0.00 H new ATOM 0 HB3 MET A 27 -1.098 -5.223 3.715 1.00 0.00 H new ATOM 0 HG2 MET A 27 1.717 -4.550 4.569 1.00 0.00 H new ATOM 0 HG3 MET A 27 0.352 -3.869 5.431 1.00 0.00 H new ATOM 0 HE1 MET A 27 -1.421 -6.712 7.035 1.00 0.00 H new ATOM 0 HE2 MET A 27 -1.490 -5.109 6.264 1.00 0.00 H new ATOM 0 HE3 MET A 27 -1.698 -6.578 5.282 1.00 0.00 H new ATOM 247 N TRP A 28 -1.153 -6.486 1.505 1.00 0.00 N ATOM 248 CA TRP A 28 -2.032 -6.896 0.394 1.00 0.00 C ATOM 249 C TRP A 28 -2.919 -8.072 0.777 1.00 0.00 C ATOM 250 O TRP A 28 -4.125 -8.076 0.592 1.00 0.00 O ATOM 251 CB TRP A 28 -1.211 -7.245 -0.852 1.00 0.00 C ATOM 252 CG TRP A 28 -2.017 -7.636 -2.067 1.00 0.00 C ATOM 253 CD1 TRP A 28 -2.644 -6.840 -2.924 1.00 0.00 C ATOM 254 CD2 TRP A 28 -2.205 -8.940 -2.462 1.00 0.00 C ATOM 255 NE1 TRP A 28 -3.212 -7.614 -3.866 1.00 0.00 N ATOM 256 CE2 TRP A 28 -2.963 -8.887 -3.595 1.00 0.00 C ATOM 257 CE3 TRP A 28 -1.805 -10.149 -1.909 1.00 0.00 C ATOM 258 CZ2 TRP A 28 -3.365 -10.065 -4.230 1.00 0.00 C ATOM 259 CZ3 TRP A 28 -2.155 -11.322 -2.570 1.00 0.00 C ATOM 260 CH2 TRP A 28 -2.924 -11.280 -3.714 1.00 0.00 C ATOM 0 H TRP A 28 -1.445 -6.845 2.414 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.677 -6.047 0.168 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -0.589 -6.387 -1.109 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -0.536 -8.065 -0.605 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -2.690 -5.762 -2.874 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -3.750 -7.275 -4.663 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -1.238 -10.178 -0.991 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -4.003 -10.033 -5.101 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -1.822 -12.274 -2.184 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -3.187 -12.200 -4.215 1.00 0.00 H new ATOM 268 N CYS A 29 -2.285 -8.973 1.498 1.00 0.00 N ATOM 269 CA CYS A 29 -2.916 -10.219 1.889 1.00 0.00 C ATOM 270 C CYS A 29 -2.882 -10.202 3.404 1.00 0.00 C ATOM 271 O CYS A 29 -2.271 -11.109 3.946 1.00 0.00 O ATOM 272 CB CYS A 29 -2.151 -11.426 1.317 1.00 0.00 C ATOM 273 SG CYS A 29 -3.085 -12.916 1.741 1.00 0.00 S ATOM 0 H CYS A 29 -1.326 -8.865 1.828 1.00 0.00 H new ATOM 0 HA CYS A 29 -3.933 -10.311 1.507 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -2.045 -11.335 0.236 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -1.145 -11.474 1.733 1.00 0.00 H new ATOM 275 N ASP A 30 -3.486 -9.163 4.006 1.00 0.00 N ATOM 276 CA ASP A 30 -3.649 -9.014 5.472 1.00 0.00 C ATOM 277 C ASP A 30 -2.648 -9.863 6.277 1.00 0.00 C ATOM 278 O ASP A 30 -1.537 -9.409 6.529 1.00 0.00 O ATOM 279 CB ASP A 30 -5.112 -9.325 5.848 1.00 0.00 C ATOM 280 CG ASP A 30 -5.636 -10.608 5.180 1.00 0.00 C ATOM 281 OD1 ASP A 30 -5.779 -10.625 3.943 1.00 0.00 O ATOM 282 OD2 ASP A 30 -5.729 -11.622 5.889 1.00 0.00 O ATOM 0 H ASP A 30 -3.884 -8.385 3.481 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.421 -7.982 5.741 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -5.191 -9.425 6.930 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -5.744 -8.485 5.559 1.00 0.00 H new ATOM 284 N ALA A 31 -2.981 -11.150 6.387 1.00 0.00 N ATOM 285 CA ALA A 31 -2.113 -12.202 6.940 1.00 0.00 C ATOM 286 C ALA A 31 -2.821 -13.562 6.963 1.00 0.00 C ATOM 287 O ALA A 31 -2.282 -14.561 7.418 1.00 0.00 O ATOM 288 CB ALA A 31 -1.774 -11.825 8.375 1.00 0.00 C ATOM 0 H ALA A 31 -3.889 -11.504 6.086 1.00 0.00 H new ATOM 0 HA ALA A 31 -1.224 -12.283 6.315 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -1.130 -12.590 8.810 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -1.257 -10.866 8.387 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -2.692 -11.749 8.958 1.00 0.00 H new ATOM 290 N PHE A 32 -4.076 -13.556 6.533 1.00 0.00 N ATOM 291 CA PHE A 32 -4.930 -14.737 6.537 1.00 0.00 C ATOM 292 C PHE A 32 -5.160 -15.265 5.138 1.00 0.00 C ATOM 293 O PHE A 32 -5.751 -16.338 5.045 1.00 0.00 O ATOM 294 CB PHE A 32 -6.266 -14.420 7.210 1.00 0.00 C ATOM 295 CG PHE A 32 -6.033 -14.270 8.708 1.00 0.00 C ATOM 296 CD1 PHE A 32 -5.871 -15.412 9.482 1.00 0.00 C ATOM 297 CD2 PHE A 32 -5.977 -13.008 9.282 1.00 0.00 C ATOM 298 CE1 PHE A 32 -5.644 -15.290 10.845 1.00 0.00 C ATOM 299 CE2 PHE A 32 -5.757 -12.889 10.647 1.00 0.00 C ATOM 300 CZ PHE A 32 -5.589 -14.029 11.426 1.00 0.00 C ATOM 0 H PHE A 32 -4.535 -12.722 6.167 1.00 0.00 H new ATOM 0 HA PHE A 32 -4.418 -15.515 7.104 1.00 0.00 H new ATOM 0 HB2 PHE A 32 -6.688 -13.503 6.799 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -6.985 -15.216 7.017 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -5.921 -16.389 9.025 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -6.104 -12.126 8.672 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -5.510 -16.173 11.453 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -5.716 -11.911 11.104 1.00 0.00 H new ATOM 0 HZ PHE A 32 -5.415 -13.934 12.488 1.00 0.00 H new ATOM 307 N CYS A 33 -4.784 -14.477 4.117 1.00 0.00 N ATOM 308 CA CYS A 33 -4.953 -14.863 2.699 1.00 0.00 C ATOM 309 C CYS A 33 -6.269 -15.617 2.497 1.00 0.00 C ATOM 310 O CYS A 33 -6.304 -16.692 1.899 1.00 0.00 O ATOM 311 CB CYS A 33 -3.734 -15.665 2.183 1.00 0.00 C ATOM 312 SG CYS A 33 -2.176 -14.727 1.941 1.00 0.00 S ATOM 0 H CYS A 33 -4.357 -13.560 4.246 1.00 0.00 H new ATOM 0 HA CYS A 33 -5.004 -13.953 2.101 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -3.538 -16.476 2.885 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.006 -16.125 1.233 1.00 0.00 H new ATOM 314 N SER A 34 -7.283 -15.145 3.214 1.00 0.00 N ATOM 315 CA SER A 34 -8.561 -15.862 3.287 1.00 0.00 C ATOM 316 C SER A 34 -9.481 -15.325 2.208 1.00 0.00 C ATOM 317 O SER A 34 -10.691 -15.320 2.423 1.00 0.00 O ATOM 318 CB SER A 34 -9.229 -15.679 4.656 1.00 0.00 C ATOM 319 OG SER A 34 -8.544 -16.442 5.643 1.00 0.00 O ATOM 0 H SER A 34 -7.251 -14.278 3.750 1.00 0.00 H new ATOM 0 HA SER A 34 -8.372 -16.926 3.142 1.00 0.00 H new ATOM 0 HB2 SER A 34 -9.224 -14.625 4.933 1.00 0.00 H new ATOM 0 HB3 SER A 34 -10.272 -15.991 4.604 1.00 0.00 H new ATOM 0 HG SER A 34 -7.589 -16.478 5.425 1.00 0.00 H new ATOM 322 N SER A 35 -8.869 -14.875 1.103 1.00 0.00 N ATOM 323 CA SER A 35 -9.536 -14.250 -0.056 1.00 0.00 C ATOM 324 C SER A 35 -9.490 -12.726 0.066 1.00 0.00 C ATOM 325 O SER A 35 -8.829 -12.168 0.947 1.00 0.00 O ATOM 326 CB SER A 35 -10.992 -14.710 -0.265 1.00 0.00 C ATOM 327 OG SER A 35 -11.006 -16.125 -0.430 1.00 0.00 O ATOM 0 H SER A 35 -7.858 -14.937 0.984 1.00 0.00 H new ATOM 0 HA SER A 35 -8.979 -14.580 -0.933 1.00 0.00 H new ATOM 0 HB2 SER A 35 -11.605 -14.423 0.590 1.00 0.00 H new ATOM 0 HB3 SER A 35 -11.420 -14.223 -1.142 1.00 0.00 H new ATOM 0 HG SER A 35 -11.928 -16.430 -0.562 1.00 0.00 H new ATOM 330 N ARG A 36 -10.255 -12.079 -0.816 1.00 0.00 N ATOM 331 CA ARG A 36 -10.368 -10.613 -0.863 1.00 0.00 C ATOM 332 C ARG A 36 -8.970 -10.000 -1.080 1.00 0.00 C ATOM 333 O ARG A 36 -8.183 -10.512 -1.875 1.00 0.00 O ATOM 334 CB ARG A 36 -11.011 -10.155 0.456 1.00 0.00 C ATOM 335 CG ARG A 36 -12.359 -10.817 0.723 1.00 0.00 C ATOM 336 CD ARG A 36 -12.764 -10.569 2.179 1.00 0.00 C ATOM 337 NE ARG A 36 -12.959 -9.147 2.548 1.00 0.00 N ATOM 338 CZ ARG A 36 -14.089 -8.446 2.413 1.00 0.00 C ATOM 339 NH1 ARG A 36 -15.154 -8.981 1.817 1.00 0.00 N ATOM 340 NH2 ARG A 36 -14.054 -7.125 2.562 1.00 0.00 N ATOM 0 H ARG A 36 -10.817 -12.555 -1.522 1.00 0.00 H new ATOM 0 HA ARG A 36 -10.993 -10.280 -1.692 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -10.334 -10.377 1.280 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -11.142 -9.073 0.434 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -13.115 -10.414 0.049 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -12.297 -11.888 0.528 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -13.689 -11.109 2.379 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -12.000 -10.995 2.829 1.00 0.00 H new ATOM 0 HE ARG A 36 -12.156 -8.657 2.942 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -15.112 -9.935 1.458 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -16.011 -8.437 1.720 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -13.172 -6.659 2.777 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -14.909 -6.578 2.462 1.00 0.00 H new ATOM 347 N GLY A 37 -8.662 -8.982 -0.274 1.00 0.00 N ATOM 348 CA GLY A 37 -7.373 -8.279 -0.327 1.00 0.00 C ATOM 349 C GLY A 37 -7.596 -6.788 -0.565 1.00 0.00 C ATOM 350 O GLY A 37 -7.587 -6.301 -1.691 1.00 0.00 O ATOM 0 H GLY A 37 -9.298 -8.619 0.436 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.830 -8.429 0.606 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.757 -8.694 -1.124 1.00 0.00 H new ATOM 352 N LYS A 38 -7.881 -6.113 0.541 1.00 0.00 N ATOM 353 CA LYS A 38 -8.036 -4.648 0.548 1.00 0.00 C ATOM 354 C LYS A 38 -7.433 -4.023 1.823 1.00 0.00 C ATOM 355 O LYS A 38 -7.701 -2.888 2.211 1.00 0.00 O ATOM 356 CB LYS A 38 -9.530 -4.361 0.427 1.00 0.00 C ATOM 357 CG LYS A 38 -9.772 -2.873 0.218 1.00 0.00 C ATOM 358 CD LYS A 38 -11.261 -2.623 0.290 1.00 0.00 C ATOM 359 CE LYS A 38 -11.491 -1.145 0.562 1.00 0.00 C ATOM 360 NZ LYS A 38 -12.855 -0.773 0.208 1.00 0.00 N ATOM 0 H LYS A 38 -8.012 -6.551 1.453 1.00 0.00 H new ATOM 0 HA LYS A 38 -7.495 -4.198 -0.284 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -9.948 -4.924 -0.407 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -10.045 -4.696 1.327 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -9.252 -2.292 0.980 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -9.379 -2.556 -0.748 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -11.739 -2.915 -0.645 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -11.709 -3.227 1.079 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -11.309 -0.929 1.615 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -10.783 -0.548 -0.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -12.835 -0.062 -0.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -13.371 -1.615 -0.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -13.334 -0.376 1.041 1.00 0.00 H new ATOM 365 N VAL A 39 -6.603 -4.807 2.495 1.00 0.00 N ATOM 366 CA VAL A 39 -5.922 -4.362 3.722 1.00 0.00 C ATOM 367 C VAL A 39 -4.414 -4.329 3.454 1.00 0.00 C ATOM 368 O VAL A 39 -3.656 -5.224 3.831 1.00 0.00 O ATOM 369 CB VAL A 39 -6.305 -5.286 4.893 1.00 0.00 C ATOM 370 CG1 VAL A 39 -5.478 -5.020 6.157 1.00 0.00 C ATOM 371 CG2 VAL A 39 -7.774 -5.086 5.269 1.00 0.00 C ATOM 0 H VAL A 39 -6.378 -5.762 2.216 1.00 0.00 H new ATOM 0 HA VAL A 39 -6.234 -3.357 4.005 1.00 0.00 H new ATOM 0 HB VAL A 39 -6.111 -6.301 4.546 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -5.793 -5.701 6.948 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -4.422 -5.179 5.941 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -5.631 -3.991 6.482 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -8.030 -5.746 6.098 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -7.936 -4.050 5.566 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -8.404 -5.320 4.411 1.00 0.00 H new ATOM 373 N VAL A 40 -4.017 -3.262 2.777 1.00 0.00 N ATOM 374 CA VAL A 40 -2.598 -3.057 2.484 1.00 0.00 C ATOM 375 C VAL A 40 -2.060 -1.992 3.459 1.00 0.00 C ATOM 376 O VAL A 40 -2.732 -1.584 4.417 1.00 0.00 O ATOM 377 CB VAL A 40 -2.408 -2.743 0.980 1.00 0.00 C ATOM 378 CG1 VAL A 40 -0.971 -2.769 0.512 1.00 0.00 C ATOM 379 CG2 VAL A 40 -2.875 -3.853 0.069 1.00 0.00 C ATOM 0 H VAL A 40 -4.640 -2.535 2.424 1.00 0.00 H new ATOM 0 HA VAL A 40 -2.004 -3.956 2.649 1.00 0.00 H new ATOM 0 HB VAL A 40 -2.927 -1.787 0.921 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -0.931 -2.538 -0.553 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -0.394 -2.028 1.066 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -0.550 -3.759 0.685 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -2.712 -3.564 -0.969 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.314 -4.762 0.286 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -3.937 -4.035 0.232 1.00 0.00 H new ATOM 381 N GLU A 41 -0.853 -1.556 3.213 1.00 0.00 N ATOM 382 CA GLU A 41 -0.106 -0.563 3.996 1.00 0.00 C ATOM 383 C GLU A 41 0.458 0.541 3.156 1.00 0.00 C ATOM 384 O GLU A 41 0.125 1.657 3.508 1.00 0.00 O ATOM 385 CB GLU A 41 1.101 -1.118 4.698 1.00 0.00 C ATOM 386 CG GLU A 41 0.666 -1.913 5.894 1.00 0.00 C ATOM 387 CD GLU A 41 -0.063 -1.198 6.987 1.00 0.00 C ATOM 388 OE1 GLU A 41 -1.298 -1.049 6.869 1.00 0.00 O ATOM 389 OE2 GLU A 41 0.694 -0.912 7.929 1.00 0.00 O ATOM 0 H GLU A 41 -0.317 -1.896 2.414 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.861 -0.216 4.701 1.00 0.00 H new ATOM 0 HB2 GLU A 41 1.672 -1.749 4.017 1.00 0.00 H new ATOM 0 HB3 GLU A 41 1.759 -0.306 5.008 1.00 0.00 H new ATOM 0 HG2 GLU A 41 0.028 -2.723 5.542 1.00 0.00 H new ATOM 0 HG3 GLU A 41 1.553 -2.373 6.330 1.00 0.00 H new ATOM 391 N LEU A 42 1.169 0.177 2.068 1.00 0.00 N ATOM 392 CA LEU A 42 1.562 1.129 1.015 1.00 0.00 C ATOM 393 C LEU A 42 1.176 2.581 1.254 1.00 0.00 C ATOM 394 O LEU A 42 0.190 3.105 0.835 1.00 0.00 O ATOM 395 CB LEU A 42 1.004 0.638 -0.305 1.00 0.00 C ATOM 396 CG LEU A 42 -0.461 0.419 -0.583 1.00 0.00 C ATOM 397 CD1 LEU A 42 -1.259 0.288 0.663 1.00 0.00 C ATOM 398 CD2 LEU A 42 -0.951 1.709 -1.071 1.00 0.00 C ATOM 0 H LEU A 42 1.483 -0.778 1.898 1.00 0.00 H new ATOM 0 HA LEU A 42 2.652 1.149 1.014 1.00 0.00 H new ATOM 0 HB2 LEU A 42 1.353 1.342 -1.061 1.00 0.00 H new ATOM 0 HB3 LEU A 42 1.495 -0.314 -0.505 1.00 0.00 H new ATOM 0 HG LEU A 42 -0.554 -0.456 -1.226 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -2.307 0.132 0.409 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -0.895 -0.562 1.241 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -1.161 1.198 1.255 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -2.015 1.632 -1.297 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -0.796 2.470 -0.306 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -0.408 1.987 -1.974 1.00 0.00 H new ATOM 400 N GLY A 43 1.903 3.157 2.157 1.00 0.00 N ATOM 401 CA GLY A 43 1.565 4.337 2.940 1.00 0.00 C ATOM 402 C GLY A 43 2.604 5.408 2.809 1.00 0.00 C ATOM 403 O GLY A 43 2.425 6.494 3.338 1.00 0.00 O ATOM 0 H GLY A 43 2.827 2.797 2.397 1.00 0.00 H new ATOM 0 HA2 GLY A 43 0.600 4.725 2.614 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.459 4.059 3.989 1.00 0.00 H new ATOM 405 N CYS A 44 3.751 4.853 2.448 1.00 0.00 N ATOM 406 CA CYS A 44 5.091 5.359 2.671 1.00 0.00 C ATOM 407 C CYS A 44 5.196 5.856 4.089 1.00 0.00 C ATOM 408 O CYS A 44 4.283 5.799 4.907 1.00 0.00 O ATOM 409 CB CYS A 44 5.389 6.318 1.561 1.00 0.00 C ATOM 410 SG CYS A 44 6.510 7.740 1.577 1.00 0.00 S ATOM 0 H CYS A 44 3.766 3.963 1.950 1.00 0.00 H new ATOM 0 HA CYS A 44 5.881 4.610 2.616 1.00 0.00 H new ATOM 0 HB2 CYS A 44 5.733 5.696 0.735 1.00 0.00 H new ATOM 0 HB3 CYS A 44 4.420 6.725 1.271 1.00 0.00 H new ATOM 412 N ALA A 45 6.434 6.119 4.408 1.00 0.00 N ATOM 413 CA ALA A 45 6.747 6.454 5.794 1.00 0.00 C ATOM 414 C ALA A 45 8.127 7.090 5.863 1.00 0.00 C ATOM 415 O ALA A 45 8.860 6.758 6.788 1.00 0.00 O ATOM 416 CB ALA A 45 6.658 5.177 6.656 1.00 0.00 C ATOM 0 H ALA A 45 7.225 6.113 3.764 1.00 0.00 H new ATOM 0 HA ALA A 45 6.029 7.176 6.184 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.891 5.421 7.693 1.00 0.00 H new ATOM 0 HB2 ALA A 45 5.649 4.768 6.597 1.00 0.00 H new ATOM 0 HB3 ALA A 45 7.371 4.439 6.288 1.00 0.00 H new ATOM 418 N ALA A 46 8.477 7.882 4.838 1.00 0.00 N ATOM 419 CA ALA A 46 9.751 8.633 4.703 1.00 0.00 C ATOM 420 C ALA A 46 10.304 8.430 3.289 1.00 0.00 C ATOM 421 O ALA A 46 9.895 9.117 2.360 1.00 0.00 O ATOM 422 CB ALA A 46 10.864 8.335 5.738 1.00 0.00 C ATOM 0 H ALA A 46 7.857 8.028 4.041 1.00 0.00 H new ATOM 0 HA ALA A 46 9.475 9.667 4.907 1.00 0.00 H new ATOM 0 HB1 ALA A 46 11.736 8.952 5.522 1.00 0.00 H new ATOM 0 HB2 ALA A 46 10.499 8.561 6.740 1.00 0.00 H new ATOM 0 HB3 ALA A 46 11.141 7.282 5.682 1.00 0.00 H new ATOM 424 N THR A 47 11.180 7.441 3.140 1.00 0.00 N ATOM 425 CA THR A 47 11.828 7.131 1.854 1.00 0.00 C ATOM 426 C THR A 47 11.770 5.627 1.600 1.00 0.00 C ATOM 427 O THR A 47 12.801 5.012 1.383 1.00 0.00 O ATOM 428 CB THR A 47 13.280 7.666 1.846 1.00 0.00 C ATOM 429 OG1 THR A 47 13.222 9.088 1.910 1.00 0.00 O ATOM 430 CG2 THR A 47 14.126 7.315 0.611 1.00 0.00 C ATOM 0 H THR A 47 11.466 6.827 3.903 1.00 0.00 H new ATOM 0 HA THR A 47 11.296 7.627 1.043 1.00 0.00 H new ATOM 0 HB THR A 47 13.764 7.187 2.697 1.00 0.00 H new ATOM 0 HG1 THR A 47 14.132 9.453 1.908 1.00 0.00 H new ATOM 0 HG21 THR A 47 15.123 7.743 0.719 1.00 0.00 H new ATOM 0 HG22 THR A 47 14.205 6.232 0.520 1.00 0.00 H new ATOM 0 HG23 THR A 47 13.651 7.721 -0.282 1.00 0.00 H new ATOM 433 N CYS A 48 10.608 5.005 1.795 1.00 0.00 N ATOM 434 CA CYS A 48 10.459 3.552 1.532 1.00 0.00 C ATOM 435 C CYS A 48 11.682 2.803 2.093 1.00 0.00 C ATOM 436 O CYS A 48 12.648 2.527 1.375 1.00 0.00 O ATOM 437 CB CYS A 48 10.335 3.207 0.032 1.00 0.00 C ATOM 438 SG CYS A 48 9.712 1.498 -0.250 1.00 0.00 S ATOM 0 H CYS A 48 9.761 5.465 2.129 1.00 0.00 H new ATOM 0 HA CYS A 48 9.534 3.246 2.020 1.00 0.00 H new ATOM 0 HB2 CYS A 48 9.663 3.919 -0.447 1.00 0.00 H new ATOM 0 HB3 CYS A 48 11.309 3.318 -0.445 1.00 0.00 H new ATOM 440 N PRO A 49 11.692 2.595 3.411 1.00 0.00 N ATOM 441 CA PRO A 49 12.827 1.942 4.074 1.00 0.00 C ATOM 442 C PRO A 49 12.970 0.473 3.652 1.00 0.00 C ATOM 443 O PRO A 49 13.731 -0.262 4.275 1.00 0.00 O ATOM 444 CB PRO A 49 12.517 2.107 5.561 1.00 0.00 C ATOM 445 CG PRO A 49 10.990 2.132 5.631 1.00 0.00 C ATOM 446 CD PRO A 49 10.560 2.808 4.332 1.00 0.00 C ATOM 0 HA PRO A 49 13.788 2.382 3.806 1.00 0.00 H new ATOM 0 HB2 PRO A 49 12.928 1.284 6.146 1.00 0.00 H new ATOM 0 HB3 PRO A 49 12.948 3.027 5.957 1.00 0.00 H new ATOM 0 HG2 PRO A 49 10.580 1.125 5.710 1.00 0.00 H new ATOM 0 HG3 PRO A 49 10.641 2.687 6.502 1.00 0.00 H new ATOM 0 HD2 PRO A 49 9.642 2.368 3.941 1.00 0.00 H new ATOM 0 HD3 PRO A 49 10.366 3.870 4.483 1.00 0.00 H new ATOM 447 N SER A 50 12.111 0.044 2.718 1.00 0.00 N ATOM 448 CA SER A 50 12.058 -1.321 2.162 1.00 0.00 C ATOM 449 C SER A 50 11.277 -2.224 3.099 1.00 0.00 C ATOM 450 O SER A 50 10.314 -2.832 2.648 1.00 0.00 O ATOM 451 CB SER A 50 13.424 -1.976 1.942 1.00 0.00 C ATOM 452 OG SER A 50 14.143 -1.229 0.967 1.00 0.00 O ATOM 0 H SER A 50 11.406 0.659 2.311 1.00 0.00 H new ATOM 0 HA SER A 50 11.584 -1.209 1.187 1.00 0.00 H new ATOM 0 HB2 SER A 50 13.981 -2.008 2.878 1.00 0.00 H new ATOM 0 HB3 SER A 50 13.299 -3.007 1.610 1.00 0.00 H new ATOM 0 HG SER A 50 15.020 -1.641 0.821 1.00 0.00 H new ATOM 455 N LYS A 51 11.582 -2.113 4.398 1.00 0.00 N ATOM 456 CA LYS A 51 10.966 -2.911 5.471 1.00 0.00 C ATOM 457 C LYS A 51 11.446 -4.359 5.355 1.00 0.00 C ATOM 458 O LYS A 51 12.644 -4.617 5.284 1.00 0.00 O ATOM 459 CB LYS A 51 9.444 -2.826 5.389 1.00 0.00 C ATOM 460 CG LYS A 51 8.972 -1.393 5.399 1.00 0.00 C ATOM 461 CD LYS A 51 7.500 -1.559 5.163 1.00 0.00 C ATOM 462 CE LYS A 51 6.762 -1.828 6.480 1.00 0.00 C ATOM 463 NZ LYS A 51 5.308 -1.728 6.244 1.00 0.00 N ATOM 0 H LYS A 51 12.279 -1.452 4.742 1.00 0.00 H new ATOM 0 HA LYS A 51 11.266 -2.516 6.442 1.00 0.00 H new ATOM 0 HB2 LYS A 51 9.099 -3.318 4.480 1.00 0.00 H new ATOM 0 HB3 LYS A 51 9.002 -3.362 6.229 1.00 0.00 H new ATOM 0 HG2 LYS A 51 9.182 -0.899 6.348 1.00 0.00 H new ATOM 0 HG3 LYS A 51 9.448 -0.799 4.618 1.00 0.00 H new ATOM 0 HD2 LYS A 51 7.099 -0.661 4.694 1.00 0.00 H new ATOM 0 HD3 LYS A 51 7.329 -2.383 4.471 1.00 0.00 H new ATOM 0 HE2 LYS A 51 7.015 -2.819 6.858 1.00 0.00 H new ATOM 0 HE3 LYS A 51 7.071 -1.109 7.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 4.806 -2.360 6.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 4.997 -0.748 6.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 5.095 -2.006 5.265 1.00 0.00 H new ATOM 468 N LYS A 52 10.500 -5.278 5.460 1.00 0.00 N ATOM 469 CA LYS A 52 10.758 -6.705 5.416 1.00 0.00 C ATOM 470 C LYS A 52 9.984 -7.366 4.275 1.00 0.00 C ATOM 471 O LYS A 52 9.195 -6.702 3.608 1.00 0.00 O ATOM 472 CB LYS A 52 10.340 -7.210 6.792 1.00 0.00 C ATOM 473 CG LYS A 52 11.423 -6.856 7.801 1.00 0.00 C ATOM 474 CD LYS A 52 11.104 -7.570 9.100 1.00 0.00 C ATOM 475 CE LYS A 52 12.036 -7.045 10.183 1.00 0.00 C ATOM 476 NZ LYS A 52 11.775 -7.762 11.432 1.00 0.00 N ATOM 0 H LYS A 52 9.514 -5.047 5.580 1.00 0.00 H new ATOM 0 HA LYS A 52 11.802 -6.945 5.212 1.00 0.00 H new ATOM 0 HB2 LYS A 52 9.391 -6.761 7.085 1.00 0.00 H new ATOM 0 HB3 LYS A 52 10.188 -8.289 6.767 1.00 0.00 H new ATOM 0 HG2 LYS A 52 12.403 -7.158 7.431 1.00 0.00 H new ATOM 0 HG3 LYS A 52 11.460 -5.778 7.958 1.00 0.00 H new ATOM 0 HD2 LYS A 52 10.064 -7.400 9.380 1.00 0.00 H new ATOM 0 HD3 LYS A 52 11.230 -8.646 8.981 1.00 0.00 H new ATOM 0 HE2 LYS A 52 13.075 -7.180 9.882 1.00 0.00 H new ATOM 0 HE3 LYS A 52 11.882 -5.975 10.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 12.410 -7.407 12.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 10.787 -7.611 11.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 11.943 -8.779 11.290 1.00 0.00 H new ATOM 481 N PRO A 53 10.229 -8.667 4.071 1.00 0.00 N ATOM 482 CA PRO A 53 9.541 -9.450 3.046 1.00 0.00 C ATOM 483 C PRO A 53 8.086 -9.650 3.465 1.00 0.00 C ATOM 484 O PRO A 53 7.231 -8.894 3.007 1.00 0.00 O ATOM 485 CB PRO A 53 10.370 -10.736 2.947 1.00 0.00 C ATOM 486 CG PRO A 53 10.939 -10.938 4.351 1.00 0.00 C ATOM 487 CD PRO A 53 11.213 -9.509 4.788 1.00 0.00 C ATOM 0 HA PRO A 53 9.478 -8.982 2.064 1.00 0.00 H new ATOM 0 HB2 PRO A 53 9.754 -11.582 2.644 1.00 0.00 H new ATOM 0 HB3 PRO A 53 11.165 -10.639 2.207 1.00 0.00 H new ATOM 0 HG2 PRO A 53 10.230 -11.438 5.011 1.00 0.00 H new ATOM 0 HG3 PRO A 53 11.846 -11.543 4.341 1.00 0.00 H new ATOM 0 HD2 PRO A 53 11.104 -9.403 5.867 1.00 0.00 H new ATOM 0 HD3 PRO A 53 12.233 -9.214 4.540 1.00 0.00 H new ATOM 488 N TYR A 54 7.877 -10.544 4.441 1.00 0.00 N ATOM 489 CA TYR A 54 6.559 -10.966 4.953 1.00 0.00 C ATOM 490 C TYR A 54 5.544 -11.002 3.800 1.00 0.00 C ATOM 491 O TYR A 54 5.966 -11.049 2.657 1.00 0.00 O ATOM 492 CB TYR A 54 6.169 -10.000 6.080 1.00 0.00 C ATOM 493 CG TYR A 54 4.802 -10.327 6.684 1.00 0.00 C ATOM 494 CD1 TYR A 54 4.645 -11.491 7.423 1.00 0.00 C ATOM 495 CD2 TYR A 54 3.697 -9.550 6.349 1.00 0.00 C ATOM 496 CE1 TYR A 54 3.385 -11.880 7.843 1.00 0.00 C ATOM 497 CE2 TYR A 54 2.432 -9.948 6.759 1.00 0.00 C ATOM 498 CZ TYR A 54 2.291 -11.109 7.497 1.00 0.00 C ATOM 499 OH TYR A 54 1.071 -11.448 7.940 1.00 0.00 O ATOM 0 H TYR A 54 8.648 -11.013 4.916 1.00 0.00 H new ATOM 0 HA TYR A 54 6.583 -11.975 5.364 1.00 0.00 H new ATOM 0 HB2 TYR A 54 6.927 -10.035 6.863 1.00 0.00 H new ATOM 0 HB3 TYR A 54 6.158 -8.981 5.693 1.00 0.00 H new ATOM 0 HD1 TYR A 54 5.506 -12.094 7.670 1.00 0.00 H new ATOM 0 HD2 TYR A 54 3.823 -8.644 5.774 1.00 0.00 H new ATOM 0 HE1 TYR A 54 3.258 -12.775 8.434 1.00 0.00 H new ATOM 0 HE2 TYR A 54 1.565 -9.356 6.504 1.00 0.00 H new ATOM 0 HH TYR A 54 0.903 -11.011 8.801 1.00 0.00 H new ATOM 506 N GLU A 55 4.256 -10.996 4.120 1.00 0.00 N ATOM 507 CA GLU A 55 3.138 -10.918 3.176 1.00 0.00 C ATOM 508 C GLU A 55 3.570 -10.336 1.817 1.00 0.00 C ATOM 509 O GLU A 55 4.157 -11.022 0.993 1.00 0.00 O ATOM 510 CB GLU A 55 2.024 -10.066 3.795 1.00 0.00 C ATOM 511 CG GLU A 55 0.665 -10.569 3.371 1.00 0.00 C ATOM 512 CD GLU A 55 0.612 -10.470 1.858 1.00 0.00 C ATOM 513 OE1 GLU A 55 0.263 -9.352 1.433 1.00 0.00 O ATOM 514 OE2 GLU A 55 0.958 -11.457 1.178 1.00 0.00 O ATOM 0 H GLU A 55 3.943 -11.048 5.089 1.00 0.00 H new ATOM 0 HA GLU A 55 2.775 -11.928 2.986 1.00 0.00 H new ATOM 0 HB2 GLU A 55 2.103 -10.090 4.882 1.00 0.00 H new ATOM 0 HB3 GLU A 55 2.143 -9.026 3.490 1.00 0.00 H new ATOM 0 HG2 GLU A 55 0.515 -11.599 3.696 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -0.127 -9.973 3.825 1.00 0.00 H new ATOM 516 N GLU A 56 3.242 -9.075 1.590 1.00 0.00 N ATOM 517 CA GLU A 56 3.582 -8.399 0.343 1.00 0.00 C ATOM 518 C GLU A 56 4.278 -7.108 0.699 1.00 0.00 C ATOM 519 O GLU A 56 3.979 -6.527 1.738 1.00 0.00 O ATOM 520 CB GLU A 56 2.321 -8.108 -0.464 1.00 0.00 C ATOM 521 CG GLU A 56 1.742 -9.400 -1.043 1.00 0.00 C ATOM 522 CD GLU A 56 2.646 -10.006 -2.101 1.00 0.00 C ATOM 523 OE1 GLU A 56 3.560 -10.772 -1.731 1.00 0.00 O ATOM 524 OE2 GLU A 56 2.413 -9.625 -3.265 1.00 0.00 O ATOM 0 H GLU A 56 2.736 -8.492 2.257 1.00 0.00 H new ATOM 0 HA GLU A 56 4.230 -9.030 -0.265 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.580 -7.624 0.172 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.552 -7.413 -1.271 1.00 0.00 H new ATOM 0 HG2 GLU A 56 1.591 -10.121 -0.240 1.00 0.00 H new ATOM 0 HG3 GLU A 56 0.763 -9.196 -1.477 1.00 0.00 H new ATOM 526 N VAL A 57 5.111 -6.669 -0.230 1.00 0.00 N ATOM 527 CA VAL A 57 5.934 -5.453 -0.079 1.00 0.00 C ATOM 528 C VAL A 57 6.377 -5.052 -1.491 1.00 0.00 C ATOM 529 O VAL A 57 6.058 -5.718 -2.475 1.00 0.00 O ATOM 530 CB VAL A 57 7.174 -5.726 0.814 1.00 0.00 C ATOM 531 CG1 VAL A 57 8.198 -4.596 0.961 1.00 0.00 C ATOM 532 CG2 VAL A 57 6.781 -5.945 2.257 1.00 0.00 C ATOM 0 H VAL A 57 5.245 -7.143 -1.123 1.00 0.00 H new ATOM 0 HA VAL A 57 5.364 -4.659 0.403 1.00 0.00 H new ATOM 0 HB VAL A 57 7.606 -6.577 0.288 1.00 0.00 H new ATOM 0 HG11 VAL A 57 9.010 -4.923 1.610 1.00 0.00 H new ATOM 0 HG12 VAL A 57 8.599 -4.338 -0.019 1.00 0.00 H new ATOM 0 HG13 VAL A 57 7.715 -3.721 1.397 1.00 0.00 H new ATOM 0 HG21 VAL A 57 7.674 -6.133 2.853 1.00 0.00 H new ATOM 0 HG22 VAL A 57 6.273 -5.057 2.635 1.00 0.00 H new ATOM 0 HG23 VAL A 57 6.112 -6.803 2.326 1.00 0.00 H new ATOM 534 N THR A 58 7.048 -3.915 -1.546 1.00 0.00 N ATOM 535 CA THR A 58 7.680 -3.367 -2.762 1.00 0.00 C ATOM 536 C THR A 58 8.286 -1.999 -2.405 1.00 0.00 C ATOM 537 O THR A 58 8.389 -1.672 -1.229 1.00 0.00 O ATOM 538 CB THR A 58 6.607 -3.289 -3.850 1.00 0.00 C ATOM 539 OG1 THR A 58 7.072 -2.739 -5.073 1.00 0.00 O ATOM 540 CG2 THR A 58 5.521 -2.382 -3.372 1.00 0.00 C ATOM 0 H THR A 58 7.180 -3.320 -0.728 1.00 0.00 H new ATOM 0 HA THR A 58 8.488 -3.992 -3.141 1.00 0.00 H new ATOM 0 HB THR A 58 6.280 -4.312 -4.034 1.00 0.00 H new ATOM 0 HG1 THR A 58 6.514 -1.972 -5.320 1.00 0.00 H new ATOM 0 HG21 THR A 58 4.744 -2.312 -4.133 1.00 0.00 H new ATOM 0 HG22 THR A 58 5.093 -2.780 -2.452 1.00 0.00 H new ATOM 0 HG23 THR A 58 5.932 -1.391 -3.181 1.00 0.00 H new ATOM 543 N CYS A 59 8.367 -1.143 -3.421 1.00 0.00 N ATOM 544 CA CYS A 59 8.950 0.200 -3.370 1.00 0.00 C ATOM 545 C CYS A 59 8.930 0.782 -4.783 1.00 0.00 C ATOM 546 O CYS A 59 9.605 0.308 -5.694 1.00 0.00 O ATOM 547 CB CYS A 59 10.405 0.146 -2.883 1.00 0.00 C ATOM 548 SG CYS A 59 10.718 -0.075 -1.090 1.00 0.00 S ATOM 0 H CYS A 59 8.011 -1.376 -4.348 1.00 0.00 H new ATOM 0 HA CYS A 59 8.373 0.814 -2.679 1.00 0.00 H new ATOM 0 HB2 CYS A 59 10.901 -0.670 -3.409 1.00 0.00 H new ATOM 0 HB3 CYS A 59 10.893 1.070 -3.194 1.00 0.00 H new ATOM 550 N CYS A 60 8.068 1.770 -4.950 1.00 0.00 N ATOM 551 CA CYS A 60 7.986 2.485 -6.225 1.00 0.00 C ATOM 552 C CYS A 60 8.374 3.926 -6.010 1.00 0.00 C ATOM 553 O CYS A 60 8.917 4.224 -4.942 1.00 0.00 O ATOM 554 CB CYS A 60 6.570 2.349 -6.725 1.00 0.00 C ATOM 555 SG CYS A 60 6.468 0.631 -7.350 1.00 0.00 S ATOM 0 H CYS A 60 7.420 2.097 -4.233 1.00 0.00 H new ATOM 0 HA CYS A 60 8.668 2.074 -6.969 1.00 0.00 H new ATOM 0 HB2 CYS A 60 5.849 2.525 -5.927 1.00 0.00 H new ATOM 0 HB3 CYS A 60 6.356 3.071 -7.513 1.00 0.00 H new ATOM 557 N SER A 61 7.911 4.775 -6.939 1.00 0.00 N ATOM 558 CA SER A 61 8.262 6.200 -6.991 1.00 0.00 C ATOM 559 C SER A 61 8.251 6.824 -8.378 1.00 0.00 C ATOM 560 O SER A 61 9.118 7.598 -8.793 1.00 0.00 O ATOM 561 CB SER A 61 9.685 6.353 -6.556 1.00 0.00 C ATOM 562 OG SER A 61 10.739 5.746 -7.269 1.00 0.00 O ATOM 0 H SER A 61 7.275 4.487 -7.683 1.00 0.00 H new ATOM 0 HA SER A 61 7.512 6.687 -6.368 1.00 0.00 H new ATOM 0 HB2 SER A 61 9.895 7.422 -6.528 1.00 0.00 H new ATOM 0 HB3 SER A 61 9.744 5.989 -5.530 1.00 0.00 H new ATOM 0 HG SER A 61 10.839 6.183 -8.141 1.00 0.00 H new ATOM 565 N THR A 62 7.225 6.462 -9.108 1.00 0.00 N ATOM 566 CA THR A 62 7.116 6.936 -10.497 1.00 0.00 C ATOM 567 C THR A 62 5.743 7.534 -10.703 1.00 0.00 C ATOM 568 O THR A 62 5.173 7.320 -11.758 1.00 0.00 O ATOM 569 CB THR A 62 7.405 5.797 -11.502 1.00 0.00 C ATOM 570 OG1 THR A 62 8.773 5.450 -11.354 1.00 0.00 O ATOM 571 CG2 THR A 62 7.229 6.088 -13.003 1.00 0.00 C ATOM 0 H THR A 62 6.466 5.859 -8.791 1.00 0.00 H new ATOM 0 HA THR A 62 7.867 7.705 -10.680 1.00 0.00 H new ATOM 0 HB THR A 62 6.665 5.036 -11.255 1.00 0.00 H new ATOM 0 HG1 THR A 62 8.996 4.726 -11.976 1.00 0.00 H new ATOM 0 HG21 THR A 62 7.469 5.193 -13.578 1.00 0.00 H new ATOM 0 HG22 THR A 62 6.197 6.379 -13.199 1.00 0.00 H new ATOM 0 HG23 THR A 62 7.897 6.898 -13.297 1.00 0.00 H new ATOM 574 N ASP A 63 5.196 8.167 -9.669 1.00 0.00 N ATOM 575 CA ASP A 63 3.854 8.752 -9.721 1.00 0.00 C ATOM 576 C ASP A 63 2.965 7.888 -8.879 1.00 0.00 C ATOM 577 O ASP A 63 2.051 8.495 -8.428 1.00 0.00 O ATOM 578 CB ASP A 63 3.159 8.799 -11.089 1.00 0.00 C ATOM 579 CG ASP A 63 1.966 9.677 -11.241 1.00 0.00 C ATOM 580 OD1 ASP A 63 0.885 9.137 -10.969 1.00 0.00 O ATOM 581 OD2 ASP A 63 2.209 10.795 -11.735 1.00 0.00 O ATOM 0 H ASP A 63 5.667 8.290 -8.773 1.00 0.00 H new ATOM 0 HA ASP A 63 3.996 9.784 -9.400 1.00 0.00 H new ATOM 0 HB2 ASP A 63 3.898 9.110 -11.828 1.00 0.00 H new ATOM 0 HB3 ASP A 63 2.860 7.783 -11.346 1.00 0.00 H new ATOM 583 N LYS A 64 3.146 6.581 -8.751 1.00 0.00 N ATOM 584 CA LYS A 64 2.258 5.666 -8.001 1.00 0.00 C ATOM 585 C LYS A 64 2.793 4.267 -8.178 1.00 0.00 C ATOM 586 O LYS A 64 3.691 4.091 -9.002 1.00 0.00 O ATOM 587 CB LYS A 64 0.858 5.536 -8.587 1.00 0.00 C ATOM 588 CG LYS A 64 0.020 6.727 -8.251 1.00 0.00 C ATOM 589 CD LYS A 64 -1.355 6.636 -8.846 1.00 0.00 C ATOM 590 CE LYS A 64 -1.474 7.722 -9.896 1.00 0.00 C ATOM 591 NZ LYS A 64 -2.884 8.059 -10.045 1.00 0.00 N ATOM 0 H LYS A 64 3.938 6.100 -9.176 1.00 0.00 H new ATOM 0 HA LYS A 64 2.222 6.063 -6.986 1.00 0.00 H new ATOM 0 HB2 LYS A 64 0.923 5.427 -9.670 1.00 0.00 H new ATOM 0 HB3 LYS A 64 0.382 4.633 -8.203 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -0.060 6.820 -7.168 1.00 0.00 H new ATOM 0 HG3 LYS A 64 0.512 7.630 -8.613 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -1.515 5.654 -9.291 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -2.115 6.764 -8.075 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -0.902 8.601 -9.600 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -1.063 7.379 -10.845 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -3.089 8.259 -11.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -3.468 7.260 -9.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -3.103 8.899 -9.472 1.00 0.00 H new ATOM 596 N CYS A 65 2.282 3.378 -7.319 1.00 0.00 N ATOM 597 CA CYS A 65 2.550 1.932 -7.382 1.00 0.00 C ATOM 598 C CYS A 65 2.252 1.254 -6.057 1.00 0.00 C ATOM 599 O CYS A 65 3.096 0.694 -5.356 1.00 0.00 O ATOM 600 CB CYS A 65 4.003 1.738 -7.659 1.00 0.00 C ATOM 601 SG CYS A 65 4.591 0.053 -7.883 1.00 0.00 S ATOM 0 H CYS A 65 1.664 3.642 -6.552 1.00 0.00 H new ATOM 0 HA CYS A 65 1.917 1.501 -8.158 1.00 0.00 H new ATOM 0 HB2 CYS A 65 4.252 2.303 -8.557 1.00 0.00 H new ATOM 0 HB3 CYS A 65 4.564 2.183 -6.837 1.00 0.00 H new ATOM 603 N ASN A 66 1.050 1.568 -5.643 1.00 0.00 N ATOM 604 CA ASN A 66 0.506 1.015 -4.418 1.00 0.00 C ATOM 605 C ASN A 66 -1.017 0.999 -4.474 1.00 0.00 C ATOM 606 O ASN A 66 -1.680 1.525 -3.595 1.00 0.00 O ATOM 607 CB ASN A 66 1.171 1.826 -3.318 1.00 0.00 C ATOM 608 CG ASN A 66 0.735 3.262 -3.352 1.00 0.00 C ATOM 609 OD1 ASN A 66 -0.063 3.869 -2.655 1.00 0.00 O ATOM 610 ND2 ASN A 66 1.259 3.828 -4.370 1.00 0.00 N ATOM 0 H ASN A 66 0.424 2.206 -6.135 1.00 0.00 H new ATOM 0 HA ASN A 66 0.723 -0.037 -4.234 1.00 0.00 H new ATOM 0 HB2 ASN A 66 0.927 1.394 -2.348 1.00 0.00 H new ATOM 0 HB3 ASN A 66 2.254 1.771 -3.428 1.00 0.00 H new ATOM 0 HD21 ASN A 66 1.011 4.790 -4.603 1.00 0.00 H new ATOM 0 HD22 ASN A 66 1.925 3.318 -4.950 1.00 0.00 H new ATOM 614 N PRO A 67 -1.566 0.493 -5.576 1.00 0.00 N ATOM 615 CA PRO A 67 -2.990 0.402 -5.800 1.00 0.00 C ATOM 616 C PRO A 67 -3.653 -0.565 -4.844 1.00 0.00 C ATOM 617 O PRO A 67 -3.224 -0.693 -3.712 1.00 0.00 O ATOM 618 CB PRO A 67 -3.230 0.350 -7.293 1.00 0.00 C ATOM 619 CG PRO A 67 -2.050 -0.513 -7.692 1.00 0.00 C ATOM 620 CD PRO A 67 -0.922 -0.108 -6.751 1.00 0.00 C ATOM 0 HA PRO A 67 -3.555 1.288 -5.510 1.00 0.00 H new ATOM 0 HB2 PRO A 67 -4.188 -0.102 -7.550 1.00 0.00 H new ATOM 0 HB3 PRO A 67 -3.207 1.336 -7.758 1.00 0.00 H new ATOM 0 HG2 PRO A 67 -2.285 -1.573 -7.591 1.00 0.00 H new ATOM 0 HG3 PRO A 67 -1.774 -0.345 -8.733 1.00 0.00 H new ATOM 0 HD2 PRO A 67 -0.322 -0.973 -6.467 1.00 0.00 H new ATOM 0 HD3 PRO A 67 -0.249 0.602 -7.232 1.00 0.00 H new ATOM 621 N HIS A 68 -4.769 -1.081 -5.365 1.00 0.00 N ATOM 622 CA HIS A 68 -5.558 -2.074 -4.595 1.00 0.00 C ATOM 623 C HIS A 68 -6.889 -2.297 -5.309 1.00 0.00 C ATOM 624 O HIS A 68 -7.673 -1.359 -5.479 1.00 0.00 O ATOM 625 CB HIS A 68 -5.818 -1.708 -3.160 1.00 0.00 C ATOM 626 CG HIS A 68 -6.036 -0.060 -3.155 1.00 0.00 C ATOM 627 ND1 HIS A 68 -5.468 0.997 -3.294 1.00 0.00 N ATOM 628 CD2 HIS A 68 -6.934 0.564 -2.995 1.00 0.00 C ATOM 629 CE1 HIS A 68 -6.221 2.142 -2.982 1.00 0.00 C ATOM 630 NE2 HIS A 68 -7.468 1.823 -2.783 1.00 0.00 N ATOM 0 H HIS A 68 -5.146 -0.845 -6.283 1.00 0.00 H new ATOM 0 HA HIS A 68 -4.952 -2.979 -4.557 1.00 0.00 H new ATOM 0 HB2 HIS A 68 -6.700 -2.222 -2.777 1.00 0.00 H new ATOM 0 HB3 HIS A 68 -4.981 -1.995 -2.524 1.00 0.00 H new ATOM 0 HD2 HIS A 68 -7.774 -0.115 -3.012 1.00 0.00 H new ATOM 0 HE1 HIS A 68 -5.822 3.144 -2.917 1.00 0.00 H new ATOM 0 HE2 HIS A 68 -8.364 2.266 -2.579 1.00 0.00 H new ATOM 633 N PRO A 69 -7.069 -3.539 -5.745 1.00 0.00 N ATOM 634 CA PRO A 69 -8.295 -3.952 -6.437 1.00 0.00 C ATOM 635 C PRO A 69 -9.446 -4.034 -5.433 1.00 0.00 C ATOM 636 O PRO A 69 -9.310 -3.542 -4.312 1.00 0.00 O ATOM 637 CB PRO A 69 -7.907 -5.303 -7.041 1.00 0.00 C ATOM 638 CG PRO A 69 -6.881 -5.887 -6.069 1.00 0.00 C ATOM 639 CD PRO A 69 -6.128 -4.667 -5.556 1.00 0.00 C ATOM 0 HA PRO A 69 -8.648 -3.265 -7.206 1.00 0.00 H new ATOM 0 HB2 PRO A 69 -8.774 -5.956 -7.139 1.00 0.00 H new ATOM 0 HB3 PRO A 69 -7.483 -5.183 -8.038 1.00 0.00 H new ATOM 0 HG2 PRO A 69 -7.364 -6.429 -5.256 1.00 0.00 H new ATOM 0 HG3 PRO A 69 -6.212 -6.589 -6.568 1.00 0.00 H new ATOM 0 HD2 PRO A 69 -5.854 -4.783 -4.507 1.00 0.00 H new ATOM 0 HD3 PRO A 69 -5.204 -4.509 -6.112 1.00 0.00 H new ATOM 640 N LYS A 70 -10.531 -4.689 -5.841 1.00 0.00 N ATOM 641 CA LYS A 70 -11.716 -4.926 -5.002 1.00 0.00 C ATOM 642 C LYS A 70 -12.233 -3.583 -4.478 1.00 0.00 C ATOM 643 O LYS A 70 -12.887 -2.854 -5.220 1.00 0.00 O ATOM 644 CB LYS A 70 -11.370 -5.907 -3.877 1.00 0.00 C ATOM 645 CG LYS A 70 -12.644 -6.263 -3.129 1.00 0.00 C ATOM 646 CD LYS A 70 -12.278 -7.037 -1.886 1.00 0.00 C ATOM 647 CE LYS A 70 -13.585 -7.406 -1.223 1.00 0.00 C ATOM 648 NZ LYS A 70 -13.209 -8.059 0.014 1.00 0.00 N ATOM 0 H LYS A 70 -10.618 -5.079 -6.779 1.00 0.00 H new ATOM 0 HA LYS A 70 -12.515 -5.384 -5.585 1.00 0.00 H new ATOM 0 HB2 LYS A 70 -10.910 -6.806 -4.288 1.00 0.00 H new ATOM 0 HB3 LYS A 70 -10.645 -5.460 -3.197 1.00 0.00 H new ATOM 0 HG2 LYS A 70 -13.191 -5.358 -2.863 1.00 0.00 H new ATOM 0 HG3 LYS A 70 -13.301 -6.857 -3.764 1.00 0.00 H new ATOM 0 HD2 LYS A 70 -11.703 -7.928 -2.137 1.00 0.00 H new ATOM 0 HD3 LYS A 70 -11.659 -6.435 -1.220 1.00 0.00 H new ATOM 0 HE2 LYS A 70 -14.194 -6.522 -1.033 1.00 0.00 H new ATOM 0 HE3 LYS A 70 -14.175 -8.069 -1.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 -13.888 -8.818 0.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 -12.256 -8.464 -0.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 -13.212 -7.365 0.788 1.00 0.00 H new ATOM 653 N GLN A 71 -11.814 -3.229 -3.262 1.00 0.00 N ATOM 654 CA GLN A 71 -12.178 -1.948 -2.673 1.00 0.00 C ATOM 655 C GLN A 71 -13.670 -1.946 -2.375 1.00 0.00 C ATOM 656 O GLN A 71 -14.284 -2.988 -2.168 1.00 0.00 O ATOM 657 CB GLN A 71 -11.775 -0.782 -3.591 1.00 0.00 C ATOM 658 CG GLN A 71 -10.284 -0.658 -3.589 1.00 0.00 C ATOM 659 CD GLN A 71 -9.819 -0.247 -2.276 1.00 0.00 C ATOM 660 OE1 GLN A 71 -8.974 -0.653 -1.789 1.00 0.00 O flip ATOM 661 NE2 GLN A 71 -10.510 0.574 -1.439 1.00 0.00 N flip ATOM 0 H GLN A 71 -11.223 -3.813 -2.670 1.00 0.00 H new ATOM 0 HA GLN A 71 -11.634 -1.809 -1.739 1.00 0.00 H new ATOM 0 HB2 GLN A 71 -12.138 -0.957 -4.604 1.00 0.00 H new ATOM 0 HB3 GLN A 71 -12.231 0.146 -3.245 1.00 0.00 H new ATOM 0 HG2 GLN A 71 -9.832 -1.612 -3.861 1.00 0.00 H new ATOM 0 HG3 GLN A 71 -9.971 0.069 -4.338 1.00 0.00 H new ATOM 0 HE21 GLN A 71 -11.355 1.043 -1.767 1.00 0.00 H new ATOM 0 HE22 GLN A 71 -10.183 0.721 -0.484 1.00 0.00 H new ATOM 665 N ARG A 72 -14.161 -0.733 -2.194 1.00 0.00 N ATOM 666 CA ARG A 72 -15.577 -0.514 -1.939 1.00 0.00 C ATOM 667 C ARG A 72 -16.016 0.760 -2.665 1.00 0.00 C ATOM 668 O ARG A 72 -15.482 1.851 -2.440 1.00 0.00 O ATOM 669 CB ARG A 72 -15.877 -0.438 -0.443 1.00 0.00 C ATOM 670 CG ARG A 72 -15.298 0.832 0.175 1.00 0.00 C ATOM 671 CD ARG A 72 -15.879 1.056 1.541 1.00 0.00 C ATOM 672 NE ARG A 72 -15.483 2.394 1.995 1.00 0.00 N ATOM 673 CZ ARG A 72 -15.671 2.814 3.239 1.00 0.00 C ATOM 674 NH1 ARG A 72 -16.222 2.022 4.149 1.00 0.00 N ATOM 675 NH2 ARG A 72 -15.330 4.048 3.569 1.00 0.00 N ATOM 0 H ARG A 72 -13.600 0.119 -2.219 1.00 0.00 H new ATOM 0 HA ARG A 72 -16.145 -1.362 -2.321 1.00 0.00 H new ATOM 0 HB2 ARG A 72 -16.955 -0.463 -0.284 1.00 0.00 H new ATOM 0 HB3 ARG A 72 -15.460 -1.312 0.058 1.00 0.00 H new ATOM 0 HG2 ARG A 72 -14.213 0.750 0.242 1.00 0.00 H new ATOM 0 HG3 ARG A 72 -15.514 1.688 -0.465 1.00 0.00 H new ATOM 0 HD2 ARG A 72 -16.965 0.971 1.510 1.00 0.00 H new ATOM 0 HD3 ARG A 72 -15.519 0.297 2.236 1.00 0.00 H new ATOM 0 HE ARG A 72 -15.045 3.027 1.326 1.00 0.00 H new ATOM 0 HH11 ARG A 72 -16.507 1.076 3.896 1.00 0.00 H new ATOM 0 HH12 ARG A 72 -16.360 2.359 5.102 1.00 0.00 H new ATOM 0 HH21 ARG A 72 -14.925 4.670 2.869 1.00 0.00 H new ATOM 0 HH22 ARG A 72 -15.472 4.378 4.524 1.00 0.00 H new ATOM 682 N PRO A 73 -17.046 0.617 -3.492 1.00 0.00 N ATOM 683 CA PRO A 73 -17.634 1.759 -4.201 1.00 0.00 C ATOM 684 C PRO A 73 -18.517 2.619 -3.271 1.00 0.00 C ATOM 685 O PRO A 73 -19.593 3.065 -3.650 1.00 0.00 O ATOM 686 CB PRO A 73 -18.391 1.084 -5.346 1.00 0.00 C ATOM 687 CG PRO A 73 -18.832 -0.263 -4.771 1.00 0.00 C ATOM 688 CD PRO A 73 -17.688 -0.664 -3.847 1.00 0.00 C ATOM 0 HA PRO A 73 -16.907 2.483 -4.569 1.00 0.00 H new ATOM 0 HB2 PRO A 73 -19.247 1.680 -5.662 1.00 0.00 H new ATOM 0 HB3 PRO A 73 -17.754 0.953 -6.220 1.00 0.00 H new ATOM 0 HG2 PRO A 73 -19.772 -0.176 -4.227 1.00 0.00 H new ATOM 0 HG3 PRO A 73 -18.987 -1.001 -5.558 1.00 0.00 H new ATOM 0 HD2 PRO A 73 -18.054 -1.185 -2.962 1.00 0.00 H new ATOM 0 HD3 PRO A 73 -16.989 -1.335 -4.346 1.00 0.00 H new ATOM 689 N GLY A 74 -18.026 2.824 -2.040 1.00 0.00 N ATOM 690 CA GLY A 74 -18.779 3.554 -0.999 1.00 0.00 C ATOM 691 C GLY A 74 -18.299 3.233 0.419 1.00 0.00 C ATOM 692 O GLY A 74 -17.402 3.981 0.857 1.00 0.00 O ATOM 693 OXT GLY A 74 -18.805 2.235 0.981 1.00 99.99 O ATOM 0 H GLY A 74 -17.109 2.495 -1.737 1.00 0.00 H new ATOM 0 HA2 GLY A 74 -18.686 4.626 -1.175 1.00 0.00 H new ATOM 0 HA3 GLY A 74 -19.837 3.308 -1.083 1.00 0.00 H new