USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=26 USER MOD reduce.3.24.130724 removed 435 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 22 THR OG1 : rot 36:sc= 0 USER MOD Set 1.2: A 27 LYS NZ :NH3+ -107:sc= -1.4 (180deg=-3.85!) USER MOD Single : A 1 GLY N :NH3+ 149:sc= 0.00144 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= -0.043 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.0279 USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.0252 X(o=-0.025,f=0) USER MOD Single : A 13 GLN :FLIP amide:sc= -0.69! C(o=-3.7!,f=-0.69!) USER MOD Single : A 14 GLN : amide:sc= -2.38! C(o=-2.4!,f=-4!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 156:sc= -0.556 (180deg=-1.03) USER MOD Single : A 20 LYS NZ :NH3+ -114:sc= -0.103 (180deg=-2.27!) USER MOD Single : A 25 ASN : amide:sc= -0.0135 K(o=-0.013,f=-1.4) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.045) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 35 THR OG1 : rot 180:sc= -0.0212 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 GLN :FLIP amide:sc= -0.195 F(o=-0.76,f=-0.2) USER MOD Single : A 40 LYS NZ :NH3+ -113:sc= -4.86! (180deg=-9.15!) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HD1:sc= -0.415 X(o=-0.42,f=-0.0024) USER MOD Single : A 48 SER OG : rot 180:sc= -0.0056 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 SER OG : rot 180:sc= 0 USER MOD Single : A 54 SER OG : rot 92:sc= 0.226 USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 180:sc=-0.00599 USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.936 33.731 -14.722 1.00 0.00 N ATOM 2 CA GLY A 1 -6.778 32.978 -13.811 1.00 0.00 C ATOM 3 C GLY A 1 -6.120 32.757 -12.463 1.00 0.00 C ATOM 4 O GLY A 1 -4.931 32.448 -12.387 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.129 33.433 -15.700 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.139 34.746 -14.623 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.936 33.554 -14.497 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.720 33.508 -13.670 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -7.019 32.013 -14.257 1.00 0.00 H new ATOM 8 N SER A 2 -6.895 32.917 -11.395 1.00 0.00 N ATOM 9 CA SER A 2 -6.380 32.738 -10.042 1.00 0.00 C ATOM 10 C SER A 2 -7.288 31.818 -9.232 1.00 0.00 C ATOM 11 O SER A 2 -8.482 31.704 -9.510 1.00 0.00 O ATOM 12 CB SER A 2 -6.249 34.091 -9.341 1.00 0.00 C ATOM 13 OG SER A 2 -5.245 34.886 -9.948 1.00 0.00 O ATOM 0 H SER A 2 -7.882 33.170 -11.440 1.00 0.00 H new ATOM 0 HA SER A 2 -5.395 32.276 -10.113 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.204 34.616 -9.376 1.00 0.00 H new ATOM 0 HB3 SER A 2 -6.009 33.937 -8.289 1.00 0.00 H new ATOM 0 HG SER A 2 -5.183 35.746 -9.482 1.00 0.00 H new ATOM 19 N SER A 3 -6.713 31.163 -8.228 1.00 0.00 N ATOM 20 CA SER A 3 -7.468 30.250 -7.379 1.00 0.00 C ATOM 21 C SER A 3 -6.885 30.211 -5.970 1.00 0.00 C ATOM 22 O SER A 3 -5.675 30.331 -5.783 1.00 0.00 O ATOM 23 CB SER A 3 -7.470 28.844 -7.982 1.00 0.00 C ATOM 24 OG SER A 3 -7.975 28.857 -9.306 1.00 0.00 O ATOM 0 H SER A 3 -5.727 31.248 -7.983 1.00 0.00 H new ATOM 0 HA SER A 3 -8.494 30.613 -7.319 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.457 28.443 -7.980 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.076 28.181 -7.365 1.00 0.00 H new ATOM 0 HG SER A 3 -7.964 27.947 -9.669 1.00 0.00 H new ATOM 30 N GLY A 4 -7.756 30.042 -4.980 1.00 0.00 N ATOM 31 CA GLY A 4 -7.310 29.990 -3.600 1.00 0.00 C ATOM 32 C GLY A 4 -8.455 29.786 -2.628 1.00 0.00 C ATOM 33 O GLY A 4 -8.654 30.588 -1.715 1.00 0.00 O ATOM 0 H GLY A 4 -8.763 29.940 -5.109 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.590 29.179 -3.484 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.790 30.916 -3.354 1.00 0.00 H new ATOM 37 N SER A 5 -9.211 28.710 -2.823 1.00 0.00 N ATOM 38 CA SER A 5 -10.346 28.406 -1.960 1.00 0.00 C ATOM 39 C SER A 5 -9.970 27.355 -0.919 1.00 0.00 C ATOM 40 O SER A 5 -9.319 26.359 -1.233 1.00 0.00 O ATOM 41 CB SER A 5 -11.530 27.913 -2.793 1.00 0.00 C ATOM 42 OG SER A 5 -12.734 27.962 -2.047 1.00 0.00 O ATOM 0 H SER A 5 -9.058 28.034 -3.571 1.00 0.00 H new ATOM 0 HA SER A 5 -10.632 29.321 -1.442 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.629 28.526 -3.689 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.345 26.891 -3.124 1.00 0.00 H new ATOM 0 HG SER A 5 -13.476 27.643 -2.602 1.00 0.00 H new ATOM 48 N SER A 6 -10.386 27.586 0.322 1.00 0.00 N ATOM 49 CA SER A 6 -10.091 26.663 1.412 1.00 0.00 C ATOM 50 C SER A 6 -10.563 25.252 1.071 1.00 0.00 C ATOM 51 O SER A 6 -9.763 24.322 0.986 1.00 0.00 O ATOM 52 CB SER A 6 -10.757 27.137 2.705 1.00 0.00 C ATOM 53 OG SER A 6 -12.142 27.363 2.512 1.00 0.00 O ATOM 0 H SER A 6 -10.928 28.405 0.598 1.00 0.00 H new ATOM 0 HA SER A 6 -9.011 26.642 1.555 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.613 26.391 3.487 1.00 0.00 H new ATOM 0 HB3 SER A 6 -10.280 28.055 3.048 1.00 0.00 H new ATOM 0 HG SER A 6 -12.545 27.663 3.353 1.00 0.00 H new ATOM 59 N GLY A 7 -11.870 25.103 0.877 1.00 0.00 N ATOM 60 CA GLY A 7 -12.427 23.804 0.548 1.00 0.00 C ATOM 61 C GLY A 7 -12.114 22.756 1.598 1.00 0.00 C ATOM 62 O GLY A 7 -10.954 22.402 1.803 1.00 0.00 O ATOM 0 H GLY A 7 -12.552 25.858 0.942 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -13.508 23.893 0.439 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -12.035 23.477 -0.415 1.00 0.00 H new ATOM 66 N GLN A 8 -13.152 22.261 2.265 1.00 0.00 N ATOM 67 CA GLN A 8 -12.981 21.250 3.301 1.00 0.00 C ATOM 68 C GLN A 8 -13.514 19.899 2.836 1.00 0.00 C ATOM 69 O GLN A 8 -14.582 19.448 3.252 1.00 0.00 O ATOM 70 CB GLN A 8 -13.695 21.678 4.585 1.00 0.00 C ATOM 71 CG GLN A 8 -15.148 22.070 4.371 1.00 0.00 C ATOM 72 CD GLN A 8 -15.973 21.967 5.639 1.00 0.00 C ATOM 73 OE1 GLN A 8 -16.060 22.918 6.416 1.00 0.00 O ATOM 74 NE2 GLN A 8 -16.585 20.808 5.855 1.00 0.00 N ATOM 0 H GLN A 8 -14.119 22.544 2.106 1.00 0.00 H new ATOM 0 HA GLN A 8 -11.914 21.150 3.503 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -13.650 20.861 5.305 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -13.161 22.520 5.024 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -15.193 23.092 3.995 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -15.584 21.429 3.605 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -16.486 20.046 5.184 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -17.154 20.680 6.692 1.00 0.00 H new ATOM 83 N PRO A 9 -12.754 19.235 1.953 1.00 0.00 N ATOM 84 CA PRO A 9 -13.129 17.925 1.412 1.00 0.00 C ATOM 85 C PRO A 9 -13.048 16.820 2.460 1.00 0.00 C ATOM 86 O PRO A 9 -12.609 17.050 3.587 1.00 0.00 O ATOM 87 CB PRO A 9 -12.098 17.689 0.305 1.00 0.00 C ATOM 88 CG PRO A 9 -10.918 18.504 0.708 1.00 0.00 C ATOM 89 CD PRO A 9 -11.469 19.711 1.414 1.00 0.00 C ATOM 0 HA PRO A 9 -14.161 17.909 1.062 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -11.840 16.633 0.222 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -12.482 18.001 -0.667 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -10.257 17.936 1.363 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -10.330 18.796 -0.162 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.803 20.052 2.206 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -11.606 20.549 0.730 1.00 0.00 H new ATOM 97 N THR A 10 -13.474 15.619 2.081 1.00 0.00 N ATOM 98 CA THR A 10 -13.450 14.479 2.988 1.00 0.00 C ATOM 99 C THR A 10 -12.057 13.864 3.062 1.00 0.00 C ATOM 100 O THR A 10 -11.344 13.799 2.061 1.00 0.00 O ATOM 101 CB THR A 10 -14.455 13.395 2.555 1.00 0.00 C ATOM 102 OG1 THR A 10 -14.400 12.286 3.459 1.00 0.00 O ATOM 103 CG2 THR A 10 -14.161 12.919 1.140 1.00 0.00 C ATOM 0 H THR A 10 -13.840 15.411 1.152 1.00 0.00 H new ATOM 0 HA THR A 10 -13.732 14.853 3.972 1.00 0.00 H new ATOM 0 HB THR A 10 -15.455 13.829 2.575 1.00 0.00 H new ATOM 0 HG1 THR A 10 -15.043 11.602 3.177 1.00 0.00 H new ATOM 0 HG21 THR A 10 -14.883 12.154 0.856 1.00 0.00 H new ATOM 0 HG22 THR A 10 -14.234 13.760 0.451 1.00 0.00 H new ATOM 0 HG23 THR A 10 -13.155 12.502 1.098 1.00 0.00 H new ATOM 111 N ALA A 11 -11.677 13.412 4.252 1.00 0.00 N ATOM 112 CA ALA A 11 -10.370 12.799 4.455 1.00 0.00 C ATOM 113 C ALA A 11 -10.335 11.996 5.750 1.00 0.00 C ATOM 114 O ALA A 11 -11.318 11.951 6.490 1.00 0.00 O ATOM 115 CB ALA A 11 -9.283 13.864 4.462 1.00 0.00 C ATOM 0 H ALA A 11 -12.256 13.459 5.091 1.00 0.00 H new ATOM 0 HA ALA A 11 -10.186 12.113 3.628 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -8.312 13.392 4.614 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -9.284 14.391 3.508 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -9.473 14.572 5.268 1.00 0.00 H new ATOM 121 N GLN A 12 -9.198 11.362 6.018 1.00 0.00 N ATOM 122 CA GLN A 12 -9.037 10.559 7.225 1.00 0.00 C ATOM 123 C GLN A 12 -8.519 11.410 8.380 1.00 0.00 C ATOM 124 O GLN A 12 -8.221 12.592 8.207 1.00 0.00 O ATOM 125 CB GLN A 12 -8.079 9.395 6.964 1.00 0.00 C ATOM 126 CG GLN A 12 -8.773 8.137 6.466 1.00 0.00 C ATOM 127 CD GLN A 12 -7.828 7.199 5.741 1.00 0.00 C ATOM 128 OE1 GLN A 12 -7.529 6.106 6.223 1.00 0.00 O ATOM 129 NE2 GLN A 12 -7.352 7.621 4.575 1.00 0.00 N ATOM 0 H GLN A 12 -8.375 11.389 5.416 1.00 0.00 H new ATOM 0 HA GLN A 12 -10.014 10.162 7.500 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -7.335 9.705 6.230 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -7.542 9.164 7.884 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -9.220 7.614 7.311 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -9.587 8.416 5.797 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -7.626 8.534 4.213 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -6.712 7.032 4.042 1.00 0.00 H new ATOM 138 N GLN A 13 -8.416 10.801 9.557 1.00 0.00 N ATOM 139 CA GLN A 13 -7.935 11.504 10.740 1.00 0.00 C ATOM 140 C GLN A 13 -6.439 11.781 10.639 1.00 0.00 C ATOM 141 O GLN A 13 -5.946 12.777 11.168 1.00 0.00 O ATOM 142 CB GLN A 13 -8.230 10.687 11.999 1.00 0.00 C ATOM 143 CG GLN A 13 -7.651 9.282 11.963 1.00 0.00 C ATOM 144 CD GLN A 13 -8.598 8.277 11.339 1.00 0.00 C ATOM 145 OE1 GLN A 13 -8.358 7.940 10.077 1.00 0.00 O flip ATOM 146 NE2 GLN A 13 -9.536 7.807 11.984 1.00 0.00 N flip ATOM 0 H GLN A 13 -8.659 9.823 9.716 1.00 0.00 H new ATOM 0 HA GLN A 13 -8.459 12.458 10.802 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -7.830 11.214 12.866 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -9.310 10.623 12.135 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -6.717 9.292 11.402 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -7.410 8.966 12.978 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -9.684 8.094 12.952 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -10.165 7.131 11.551 1.00 0.00 H new ATOM 155 N GLN A 14 -5.723 10.894 9.956 1.00 0.00 N ATOM 156 CA GLN A 14 -4.282 11.043 9.786 1.00 0.00 C ATOM 157 C GLN A 14 -3.935 11.358 8.335 1.00 0.00 C ATOM 158 O GLN A 14 -4.753 11.169 7.434 1.00 0.00 O ATOM 159 CB GLN A 14 -3.560 9.770 10.231 1.00 0.00 C ATOM 160 CG GLN A 14 -3.865 8.562 9.361 1.00 0.00 C ATOM 161 CD GLN A 14 -2.946 8.461 8.159 1.00 0.00 C ATOM 162 OE1 GLN A 14 -1.803 8.917 8.198 1.00 0.00 O ATOM 163 NE2 GLN A 14 -3.442 7.863 7.083 1.00 0.00 N ATOM 0 H GLN A 14 -6.117 10.065 9.511 1.00 0.00 H new ATOM 0 HA GLN A 14 -3.952 11.875 10.408 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -2.485 9.950 10.224 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.838 9.545 11.261 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -3.775 7.656 9.960 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -4.899 8.617 9.020 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -4.395 7.500 7.095 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -2.870 7.767 6.244 1.00 0.00 H new ATOM 172 N LEU A 15 -2.716 11.840 8.115 1.00 0.00 N ATOM 173 CA LEU A 15 -2.260 12.182 6.773 1.00 0.00 C ATOM 174 C LEU A 15 -0.895 11.564 6.487 1.00 0.00 C ATOM 175 O LEU A 15 0.050 11.735 7.258 1.00 0.00 O ATOM 176 CB LEU A 15 -2.188 13.701 6.608 1.00 0.00 C ATOM 177 CG LEU A 15 -1.386 14.454 7.670 1.00 0.00 C ATOM 178 CD1 LEU A 15 0.071 14.576 7.252 1.00 0.00 C ATOM 179 CD2 LEU A 15 -1.989 15.829 7.918 1.00 0.00 C ATOM 0 H LEU A 15 -2.026 12.002 8.849 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.978 11.779 6.059 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.756 13.920 5.632 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.205 14.094 6.602 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.429 13.887 8.600 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.626 15.115 8.020 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.498 13.581 7.126 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.135 15.120 6.310 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.406 16.351 8.677 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.977 16.404 6.992 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.017 15.719 8.263 1.00 0.00 H new ATOM 191 N THR A 16 -0.798 10.844 5.374 1.00 0.00 N ATOM 192 CA THR A 16 0.451 10.201 4.986 1.00 0.00 C ATOM 193 C THR A 16 0.538 10.036 3.473 1.00 0.00 C ATOM 194 O THR A 16 -0.441 9.673 2.820 1.00 0.00 O ATOM 195 CB THR A 16 0.602 8.820 5.651 1.00 0.00 C ATOM 196 OG1 THR A 16 1.914 8.299 5.408 1.00 0.00 O ATOM 197 CG2 THR A 16 -0.441 7.847 5.121 1.00 0.00 C ATOM 0 H THR A 16 -1.570 10.691 4.725 1.00 0.00 H new ATOM 0 HA THR A 16 1.259 10.850 5.325 1.00 0.00 H new ATOM 0 HB THR A 16 0.452 8.940 6.724 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.002 7.422 5.836 1.00 0.00 H new ATOM 0 HG21 THR A 16 -0.315 6.879 5.605 1.00 0.00 H new ATOM 0 HG22 THR A 16 -1.439 8.231 5.334 1.00 0.00 H new ATOM 0 HG23 THR A 16 -0.318 7.733 4.044 1.00 0.00 H new ATOM 205 N LYS A 17 1.716 10.304 2.920 1.00 0.00 N ATOM 206 CA LYS A 17 1.932 10.183 1.483 1.00 0.00 C ATOM 207 C LYS A 17 2.567 8.839 1.139 1.00 0.00 C ATOM 208 O LYS A 17 3.288 8.244 1.940 1.00 0.00 O ATOM 209 CB LYS A 17 2.822 11.323 0.983 1.00 0.00 C ATOM 210 CG LYS A 17 2.205 12.699 1.160 1.00 0.00 C ATOM 211 CD LYS A 17 3.268 13.765 1.368 1.00 0.00 C ATOM 212 CE LYS A 17 3.588 13.951 2.843 1.00 0.00 C ATOM 213 NZ LYS A 17 4.395 12.822 3.383 1.00 0.00 N ATOM 0 H LYS A 17 2.536 10.607 3.445 1.00 0.00 H new ATOM 0 HA LYS A 17 0.962 10.243 0.989 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.773 11.290 1.514 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.041 11.165 -0.073 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.607 12.946 0.283 1.00 0.00 H new ATOM 0 HG3 LYS A 17 1.528 12.688 2.014 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.174 13.487 0.830 1.00 0.00 H new ATOM 0 HD3 LYS A 17 2.925 14.710 0.947 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.132 14.885 2.981 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.660 14.036 3.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 4.926 13.143 4.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.763 12.042 3.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.060 12.492 2.655 1.00 0.00 H new ATOM 227 N PRO A 18 2.296 8.350 -0.080 1.00 0.00 N ATOM 228 CA PRO A 18 2.833 7.073 -0.558 1.00 0.00 C ATOM 229 C PRO A 18 4.336 7.133 -0.809 1.00 0.00 C ATOM 230 O PRO A 18 4.812 7.962 -1.585 1.00 0.00 O ATOM 231 CB PRO A 18 2.080 6.840 -1.870 1.00 0.00 C ATOM 232 CG PRO A 18 1.694 8.203 -2.332 1.00 0.00 C ATOM 233 CD PRO A 18 1.444 9.007 -1.086 1.00 0.00 C ATOM 0 HA PRO A 18 2.699 6.276 0.173 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.710 6.337 -2.604 1.00 0.00 H new ATOM 0 HB3 PRO A 18 1.203 6.211 -1.717 1.00 0.00 H new ATOM 0 HG2 PRO A 18 2.486 8.650 -2.933 1.00 0.00 H new ATOM 0 HG3 PRO A 18 0.802 8.165 -2.958 1.00 0.00 H new ATOM 0 HD2 PRO A 18 1.716 10.054 -1.222 1.00 0.00 H new ATOM 0 HD3 PRO A 18 0.393 8.986 -0.798 1.00 0.00 H new ATOM 241 N ALA A 19 5.078 6.251 -0.149 1.00 0.00 N ATOM 242 CA ALA A 19 6.526 6.203 -0.303 1.00 0.00 C ATOM 243 C ALA A 19 6.963 4.913 -0.988 1.00 0.00 C ATOM 244 O ALA A 19 7.907 4.906 -1.778 1.00 0.00 O ATOM 245 CB ALA A 19 7.206 6.340 1.051 1.00 0.00 C ATOM 0 H ALA A 19 4.700 5.559 0.498 1.00 0.00 H new ATOM 0 HA ALA A 19 6.827 7.039 -0.935 1.00 0.00 H new ATOM 0 HB1 ALA A 19 8.288 6.302 0.920 1.00 0.00 H new ATOM 0 HB2 ALA A 19 6.928 7.292 1.503 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.890 5.524 1.701 1.00 0.00 H new ATOM 251 N LYS A 20 6.271 3.821 -0.680 1.00 0.00 N ATOM 252 CA LYS A 20 6.586 2.524 -1.267 1.00 0.00 C ATOM 253 C LYS A 20 5.319 1.702 -1.483 1.00 0.00 C ATOM 254 O LYS A 20 4.221 2.135 -1.133 1.00 0.00 O ATOM 255 CB LYS A 20 7.557 1.756 -0.366 1.00 0.00 C ATOM 256 CG LYS A 20 6.894 1.131 0.849 1.00 0.00 C ATOM 257 CD LYS A 20 6.651 2.158 1.942 1.00 0.00 C ATOM 258 CE LYS A 20 7.936 2.500 2.681 1.00 0.00 C ATOM 259 NZ LYS A 20 7.822 3.785 3.425 1.00 0.00 N ATOM 0 H LYS A 20 5.488 3.809 -0.027 1.00 0.00 H new ATOM 0 HA LYS A 20 7.056 2.696 -2.235 1.00 0.00 H new ATOM 0 HB2 LYS A 20 8.039 0.972 -0.950 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.343 2.433 -0.032 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.946 0.680 0.555 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.523 0.329 1.235 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.229 3.063 1.505 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.916 1.772 2.648 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.179 1.697 3.377 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.759 2.564 1.969 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.467 4.486 3.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 6.844 4.135 3.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.075 3.633 4.422 1.00 0.00 H new ATOM 273 N ILE A 21 5.480 0.516 -2.060 1.00 0.00 N ATOM 274 CA ILE A 21 4.349 -0.366 -2.320 1.00 0.00 C ATOM 275 C ILE A 21 4.543 -1.721 -1.647 1.00 0.00 C ATOM 276 O ILE A 21 5.652 -2.254 -1.606 1.00 0.00 O ATOM 277 CB ILE A 21 4.139 -0.581 -3.830 1.00 0.00 C ATOM 278 CG1 ILE A 21 3.906 0.759 -4.531 1.00 0.00 C ATOM 279 CG2 ILE A 21 2.968 -1.523 -4.073 1.00 0.00 C ATOM 280 CD1 ILE A 21 3.987 0.674 -6.039 1.00 0.00 C ATOM 0 H ILE A 21 6.382 0.144 -2.356 1.00 0.00 H new ATOM 0 HA ILE A 21 3.467 0.121 -1.904 1.00 0.00 H new ATOM 0 HB ILE A 21 5.038 -1.035 -4.246 1.00 0.00 H new ATOM 0 HG12 ILE A 21 2.925 1.142 -4.249 1.00 0.00 H new ATOM 0 HG13 ILE A 21 4.643 1.479 -4.176 1.00 0.00 H new ATOM 0 HG21 ILE A 21 2.832 -1.665 -5.145 1.00 0.00 H new ATOM 0 HG22 ILE A 21 3.171 -2.485 -3.602 1.00 0.00 H new ATOM 0 HG23 ILE A 21 2.061 -1.094 -3.646 1.00 0.00 H new ATOM 0 HD11 ILE A 21 3.812 1.660 -6.469 1.00 0.00 H new ATOM 0 HD12 ILE A 21 4.976 0.321 -6.331 1.00 0.00 H new ATOM 0 HD13 ILE A 21 3.231 -0.021 -6.405 1.00 0.00 H new ATOM 292 N THR A 22 3.455 -2.275 -1.120 1.00 0.00 N ATOM 293 CA THR A 22 3.504 -3.568 -0.450 1.00 0.00 C ATOM 294 C THR A 22 2.415 -4.499 -0.971 1.00 0.00 C ATOM 295 O THR A 22 1.319 -4.057 -1.315 1.00 0.00 O ATOM 296 CB THR A 22 3.347 -3.416 1.075 1.00 0.00 C ATOM 297 OG1 THR A 22 2.331 -2.450 1.369 1.00 0.00 O ATOM 298 CG2 THR A 22 4.660 -2.988 1.714 1.00 0.00 C ATOM 0 H THR A 22 2.529 -1.848 -1.145 1.00 0.00 H new ATOM 0 HA THR A 22 4.481 -4.000 -0.667 1.00 0.00 H new ATOM 0 HB THR A 22 3.059 -4.383 1.487 1.00 0.00 H new ATOM 0 HG1 THR A 22 1.613 -2.517 0.705 1.00 0.00 H new ATOM 0 HG21 THR A 22 4.525 -2.887 2.791 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.424 -3.739 1.513 1.00 0.00 H new ATOM 0 HG23 THR A 22 4.973 -2.031 1.296 1.00 0.00 H new ATOM 306 N CYS A 23 2.724 -5.790 -1.026 1.00 0.00 N ATOM 307 CA CYS A 23 1.772 -6.785 -1.504 1.00 0.00 C ATOM 308 C CYS A 23 0.456 -6.691 -0.739 1.00 0.00 C ATOM 309 O CYS A 23 0.445 -6.555 0.484 1.00 0.00 O ATOM 310 CB CYS A 23 2.358 -8.191 -1.363 1.00 0.00 C ATOM 311 SG CYS A 23 1.254 -9.518 -1.945 1.00 0.00 S ATOM 0 H CYS A 23 3.627 -6.172 -0.745 1.00 0.00 H new ATOM 0 HA CYS A 23 1.574 -6.585 -2.557 1.00 0.00 H new ATOM 0 HB2 CYS A 23 3.294 -8.241 -1.920 1.00 0.00 H new ATOM 0 HB3 CYS A 23 2.601 -8.368 -0.315 1.00 0.00 H new ATOM 316 N ALA A 24 -0.653 -6.764 -1.468 1.00 0.00 N ATOM 317 CA ALA A 24 -1.975 -6.689 -0.858 1.00 0.00 C ATOM 318 C ALA A 24 -2.394 -8.040 -0.289 1.00 0.00 C ATOM 319 O ALA A 24 -3.572 -8.274 -0.022 1.00 0.00 O ATOM 320 CB ALA A 24 -2.998 -6.201 -1.873 1.00 0.00 C ATOM 0 H ALA A 24 -0.662 -6.875 -2.482 1.00 0.00 H new ATOM 0 HA ALA A 24 -1.928 -5.976 -0.035 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -3.980 -6.150 -1.404 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -2.714 -5.211 -2.229 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -3.034 -6.892 -2.715 1.00 0.00 H new ATOM 326 N ASN A 25 -1.422 -8.928 -0.107 1.00 0.00 N ATOM 327 CA ASN A 25 -1.691 -10.257 0.429 1.00 0.00 C ATOM 328 C ASN A 25 -0.831 -10.532 1.660 1.00 0.00 C ATOM 329 O ASN A 25 -1.349 -10.756 2.755 1.00 0.00 O ATOM 330 CB ASN A 25 -1.429 -11.323 -0.637 1.00 0.00 C ATOM 331 CG ASN A 25 -2.164 -12.618 -0.353 1.00 0.00 C ATOM 332 OD1 ASN A 25 -3.341 -12.763 -0.684 1.00 0.00 O ATOM 333 ND2 ASN A 25 -1.471 -13.568 0.265 1.00 0.00 N ATOM 0 H ASN A 25 -0.441 -8.751 -0.323 1.00 0.00 H new ATOM 0 HA ASN A 25 -2.740 -10.297 0.723 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -1.734 -10.941 -1.611 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -0.359 -11.521 -0.694 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.913 -14.461 0.484 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -0.497 -13.404 0.521 1.00 0.00 H new ATOM 340 N CYS A 26 0.484 -10.511 1.473 1.00 0.00 N ATOM 341 CA CYS A 26 1.416 -10.757 2.566 1.00 0.00 C ATOM 342 C CYS A 26 1.873 -9.445 3.197 1.00 0.00 C ATOM 343 O CYS A 26 2.424 -9.430 4.298 1.00 0.00 O ATOM 344 CB CYS A 26 2.629 -11.543 2.063 1.00 0.00 C ATOM 345 SG CYS A 26 3.442 -10.806 0.610 1.00 0.00 S ATOM 0 H CYS A 26 0.928 -10.326 0.574 1.00 0.00 H new ATOM 0 HA CYS A 26 0.900 -11.345 3.325 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.356 -11.624 2.871 1.00 0.00 H new ATOM 0 HB3 CYS A 26 2.314 -12.557 1.815 1.00 0.00 H new ATOM 350 N LYS A 27 1.640 -8.343 2.492 1.00 0.00 N ATOM 351 CA LYS A 27 2.026 -7.025 2.981 1.00 0.00 C ATOM 352 C LYS A 27 3.540 -6.924 3.138 1.00 0.00 C ATOM 353 O LYS A 27 4.039 -6.478 4.172 1.00 0.00 O ATOM 354 CB LYS A 27 1.343 -6.736 4.320 1.00 0.00 C ATOM 355 CG LYS A 27 -0.168 -6.621 4.220 1.00 0.00 C ATOM 356 CD LYS A 27 -0.584 -5.355 3.489 1.00 0.00 C ATOM 357 CE LYS A 27 -0.424 -4.125 4.369 1.00 0.00 C ATOM 358 NZ LYS A 27 0.983 -3.636 4.387 1.00 0.00 N ATOM 0 H LYS A 27 1.185 -8.337 1.579 1.00 0.00 H new ATOM 0 HA LYS A 27 1.705 -6.285 2.248 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.593 -7.530 5.024 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.743 -5.809 4.730 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.566 -7.491 3.698 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.601 -6.624 5.220 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.018 -5.240 2.588 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.622 -5.443 3.170 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -1.080 -3.332 4.008 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -0.739 -4.362 5.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 1.417 -3.861 5.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 1.521 -4.099 3.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 0.995 -2.606 4.241 1.00 0.00 H new ATOM 372 N LYS A 28 4.266 -7.339 2.106 1.00 0.00 N ATOM 373 CA LYS A 28 5.723 -7.293 2.127 1.00 0.00 C ATOM 374 C LYS A 28 6.242 -6.118 1.304 1.00 0.00 C ATOM 375 O LYS A 28 5.661 -5.735 0.289 1.00 0.00 O ATOM 376 CB LYS A 28 6.303 -8.603 1.589 1.00 0.00 C ATOM 377 CG LYS A 28 6.477 -9.673 2.653 1.00 0.00 C ATOM 378 CD LYS A 28 6.767 -11.031 2.035 1.00 0.00 C ATOM 379 CE LYS A 28 7.213 -12.037 3.085 1.00 0.00 C ATOM 380 NZ LYS A 28 8.682 -11.975 3.324 1.00 0.00 N ATOM 0 H LYS A 28 3.869 -7.711 1.244 1.00 0.00 H new ATOM 0 HA LYS A 28 6.043 -7.159 3.160 1.00 0.00 H new ATOM 0 HB2 LYS A 28 5.649 -8.985 0.805 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.270 -8.400 1.128 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.292 -9.394 3.321 1.00 0.00 H new ATOM 0 HG3 LYS A 28 5.574 -9.734 3.260 1.00 0.00 H new ATOM 0 HD2 LYS A 28 5.874 -11.401 1.531 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.542 -10.928 1.275 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.685 -11.845 4.019 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.939 -13.042 2.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.946 -12.676 4.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 9.187 -12.183 2.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.940 -11.023 3.655 1.00 0.00 H new ATOM 394 N PRO A 29 7.364 -5.533 1.749 1.00 0.00 N ATOM 395 CA PRO A 29 7.987 -4.395 1.066 1.00 0.00 C ATOM 396 C PRO A 29 8.606 -4.789 -0.270 1.00 0.00 C ATOM 397 O PRO A 29 9.716 -5.323 -0.319 1.00 0.00 O ATOM 398 CB PRO A 29 9.074 -3.945 2.047 1.00 0.00 C ATOM 399 CG PRO A 29 9.396 -5.163 2.841 1.00 0.00 C ATOM 400 CD PRO A 29 8.111 -5.937 2.952 1.00 0.00 C ATOM 0 HA PRO A 29 7.262 -3.618 0.825 1.00 0.00 H new ATOM 0 HB2 PRO A 29 9.953 -3.572 1.520 1.00 0.00 H new ATOM 0 HB3 PRO A 29 8.719 -3.137 2.687 1.00 0.00 H new ATOM 0 HG2 PRO A 29 10.168 -5.756 2.350 1.00 0.00 H new ATOM 0 HG3 PRO A 29 9.778 -4.897 3.827 1.00 0.00 H new ATOM 0 HD2 PRO A 29 8.290 -7.012 2.972 1.00 0.00 H new ATOM 0 HD3 PRO A 29 7.569 -5.687 3.864 1.00 0.00 H new ATOM 408 N LEU A 30 7.884 -4.523 -1.353 1.00 0.00 N ATOM 409 CA LEU A 30 8.363 -4.849 -2.692 1.00 0.00 C ATOM 410 C LEU A 30 9.395 -3.831 -3.164 1.00 0.00 C ATOM 411 O LEU A 30 9.400 -2.685 -2.716 1.00 0.00 O ATOM 412 CB LEU A 30 7.192 -4.900 -3.675 1.00 0.00 C ATOM 413 CG LEU A 30 5.989 -5.739 -3.244 1.00 0.00 C ATOM 414 CD1 LEU A 30 4.799 -5.472 -4.152 1.00 0.00 C ATOM 415 CD2 LEU A 30 6.342 -7.219 -3.246 1.00 0.00 C ATOM 0 H LEU A 30 6.964 -4.082 -1.330 1.00 0.00 H new ATOM 0 HA LEU A 30 8.839 -5.829 -2.653 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.852 -3.881 -3.857 1.00 0.00 H new ATOM 0 HB3 LEU A 30 7.558 -5.288 -4.625 1.00 0.00 H new ATOM 0 HG LEU A 30 5.716 -5.453 -2.228 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.952 -6.078 -3.830 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.531 -4.417 -4.100 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.060 -5.729 -5.179 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.474 -7.801 -2.937 1.00 0.00 H new ATOM 0 HD22 LEU A 30 6.642 -7.520 -4.250 1.00 0.00 H new ATOM 0 HD23 LEU A 30 7.164 -7.398 -2.553 1.00 0.00 H new ATOM 427 N GLN A 31 10.267 -4.257 -4.073 1.00 0.00 N ATOM 428 CA GLN A 31 11.302 -3.381 -4.607 1.00 0.00 C ATOM 429 C GLN A 31 11.147 -3.210 -6.114 1.00 0.00 C ATOM 430 O GLN A 31 10.567 -4.060 -6.790 1.00 0.00 O ATOM 431 CB GLN A 31 12.689 -3.941 -4.286 1.00 0.00 C ATOM 432 CG GLN A 31 13.001 -3.977 -2.798 1.00 0.00 C ATOM 433 CD GLN A 31 14.490 -3.973 -2.514 1.00 0.00 C ATOM 434 OE1 GLN A 31 15.264 -4.659 -3.183 1.00 0.00 O ATOM 435 NE2 GLN A 31 14.901 -3.197 -1.518 1.00 0.00 N ATOM 0 H GLN A 31 10.277 -5.203 -4.454 1.00 0.00 H new ATOM 0 HA GLN A 31 11.194 -2.404 -4.136 1.00 0.00 H new ATOM 0 HB2 GLN A 31 12.766 -4.951 -4.690 1.00 0.00 H new ATOM 0 HB3 GLN A 31 13.442 -3.337 -4.792 1.00 0.00 H new ATOM 0 HG2 GLN A 31 12.540 -3.116 -2.313 1.00 0.00 H new ATOM 0 HG3 GLN A 31 12.553 -4.868 -2.358 1.00 0.00 H new ATOM 0 HE21 GLN A 31 14.226 -2.645 -0.989 1.00 0.00 H new ATOM 0 HE22 GLN A 31 15.892 -3.153 -1.281 1.00 0.00 H new ATOM 444 N LYS A 32 11.668 -2.105 -6.636 1.00 0.00 N ATOM 445 CA LYS A 32 11.589 -1.821 -8.064 1.00 0.00 C ATOM 446 C LYS A 32 12.053 -3.021 -8.884 1.00 0.00 C ATOM 447 O LYS A 32 11.443 -3.369 -9.894 1.00 0.00 O ATOM 448 CB LYS A 32 12.436 -0.595 -8.410 1.00 0.00 C ATOM 449 CG LYS A 32 13.906 -0.754 -8.062 1.00 0.00 C ATOM 450 CD LYS A 32 14.691 0.513 -8.361 1.00 0.00 C ATOM 451 CE LYS A 32 16.172 0.333 -8.067 1.00 0.00 C ATOM 452 NZ LYS A 32 16.875 1.640 -7.940 1.00 0.00 N ATOM 0 H LYS A 32 12.150 -1.390 -6.091 1.00 0.00 H new ATOM 0 HA LYS A 32 10.547 -1.616 -8.310 1.00 0.00 H new ATOM 0 HB2 LYS A 32 12.344 -0.389 -9.476 1.00 0.00 H new ATOM 0 HB3 LYS A 32 12.038 0.272 -7.883 1.00 0.00 H new ATOM 0 HG2 LYS A 32 14.006 -1.004 -7.006 1.00 0.00 H new ATOM 0 HG3 LYS A 32 14.327 -1.586 -8.627 1.00 0.00 H new ATOM 0 HD2 LYS A 32 14.557 0.787 -9.408 1.00 0.00 H new ATOM 0 HD3 LYS A 32 14.298 1.336 -7.764 1.00 0.00 H new ATOM 0 HE2 LYS A 32 16.293 -0.235 -7.145 1.00 0.00 H new ATOM 0 HE3 LYS A 32 16.632 -0.251 -8.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 17.882 1.475 -7.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 16.782 2.172 -8.829 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 16.453 2.187 -7.163 1.00 0.00 H new ATOM 466 N GLY A 33 13.137 -3.650 -8.441 1.00 0.00 N ATOM 467 CA GLY A 33 13.664 -4.805 -9.145 1.00 0.00 C ATOM 468 C GLY A 33 12.687 -5.964 -9.170 1.00 0.00 C ATOM 469 O GLY A 33 12.509 -6.611 -10.202 1.00 0.00 O ATOM 0 H GLY A 33 13.660 -3.381 -7.608 1.00 0.00 H new ATOM 0 HA2 GLY A 33 13.913 -4.521 -10.168 1.00 0.00 H new ATOM 0 HA3 GLY A 33 14.591 -5.125 -8.669 1.00 0.00 H new ATOM 473 N GLN A 34 12.055 -6.227 -8.031 1.00 0.00 N ATOM 474 CA GLN A 34 11.093 -7.318 -7.927 1.00 0.00 C ATOM 475 C GLN A 34 9.960 -7.143 -8.933 1.00 0.00 C ATOM 476 O GLN A 34 9.820 -6.087 -9.550 1.00 0.00 O ATOM 477 CB GLN A 34 10.525 -7.391 -6.508 1.00 0.00 C ATOM 478 CG GLN A 34 11.583 -7.608 -5.439 1.00 0.00 C ATOM 479 CD GLN A 34 12.126 -9.024 -5.435 1.00 0.00 C ATOM 480 OE1 GLN A 34 11.378 -9.988 -5.274 1.00 0.00 O ATOM 481 NE2 GLN A 34 13.436 -9.156 -5.613 1.00 0.00 N ATOM 0 H GLN A 34 12.191 -5.700 -7.168 1.00 0.00 H new ATOM 0 HA GLN A 34 11.612 -8.250 -8.152 1.00 0.00 H new ATOM 0 HB2 GLN A 34 9.987 -6.467 -6.293 1.00 0.00 H new ATOM 0 HB3 GLN A 34 9.798 -8.202 -6.458 1.00 0.00 H new ATOM 0 HG2 GLN A 34 12.404 -6.909 -5.598 1.00 0.00 H new ATOM 0 HG3 GLN A 34 11.158 -7.383 -4.461 1.00 0.00 H new ATOM 0 HE21 GLN A 34 14.019 -8.329 -5.743 1.00 0.00 H new ATOM 0 HE22 GLN A 34 13.859 -10.084 -5.620 1.00 0.00 H new ATOM 490 N THR A 35 9.151 -8.186 -9.093 1.00 0.00 N ATOM 491 CA THR A 35 8.031 -8.149 -10.025 1.00 0.00 C ATOM 492 C THR A 35 6.716 -7.900 -9.295 1.00 0.00 C ATOM 493 O THR A 35 6.615 -8.119 -8.088 1.00 0.00 O ATOM 494 CB THR A 35 7.922 -9.461 -10.825 1.00 0.00 C ATOM 495 OG1 THR A 35 6.949 -9.320 -11.866 1.00 0.00 O ATOM 496 CG2 THR A 35 7.535 -10.617 -9.916 1.00 0.00 C ATOM 0 H THR A 35 9.251 -9.067 -8.589 1.00 0.00 H new ATOM 0 HA THR A 35 8.221 -7.327 -10.715 1.00 0.00 H new ATOM 0 HB THR A 35 8.896 -9.675 -11.265 1.00 0.00 H new ATOM 0 HG1 THR A 35 6.887 -10.157 -12.371 1.00 0.00 H new ATOM 0 HG21 THR A 35 7.464 -11.533 -10.503 1.00 0.00 H new ATOM 0 HG22 THR A 35 8.292 -10.740 -9.141 1.00 0.00 H new ATOM 0 HG23 THR A 35 6.571 -10.408 -9.452 1.00 0.00 H new ATOM 504 N ALA A 36 5.711 -7.443 -10.035 1.00 0.00 N ATOM 505 CA ALA A 36 4.402 -7.168 -9.457 1.00 0.00 C ATOM 506 C ALA A 36 3.289 -7.777 -10.304 1.00 0.00 C ATOM 507 O ALA A 36 3.333 -7.726 -11.533 1.00 0.00 O ATOM 508 CB ALA A 36 4.194 -5.668 -9.310 1.00 0.00 C ATOM 0 H ALA A 36 5.779 -7.256 -11.035 1.00 0.00 H new ATOM 0 HA ALA A 36 4.365 -7.628 -8.469 1.00 0.00 H new ATOM 0 HB1 ALA A 36 3.212 -5.478 -8.877 1.00 0.00 H new ATOM 0 HB2 ALA A 36 4.964 -5.256 -8.658 1.00 0.00 H new ATOM 0 HB3 ALA A 36 4.257 -5.194 -10.290 1.00 0.00 H new ATOM 514 N TYR A 37 2.294 -8.353 -9.639 1.00 0.00 N ATOM 515 CA TYR A 37 1.172 -8.975 -10.331 1.00 0.00 C ATOM 516 C TYR A 37 -0.136 -8.263 -9.999 1.00 0.00 C ATOM 517 O TYR A 37 -0.486 -8.100 -8.831 1.00 0.00 O ATOM 518 CB TYR A 37 1.069 -10.454 -9.954 1.00 0.00 C ATOM 519 CG TYR A 37 2.284 -11.265 -10.346 1.00 0.00 C ATOM 520 CD1 TYR A 37 3.411 -11.299 -9.534 1.00 0.00 C ATOM 521 CD2 TYR A 37 2.305 -11.994 -11.528 1.00 0.00 C ATOM 522 CE1 TYR A 37 4.524 -12.038 -9.889 1.00 0.00 C ATOM 523 CE2 TYR A 37 3.413 -12.736 -11.890 1.00 0.00 C ATOM 524 CZ TYR A 37 4.520 -12.755 -11.067 1.00 0.00 C ATOM 525 OH TYR A 37 5.626 -13.492 -11.424 1.00 0.00 O ATOM 0 H TYR A 37 2.242 -8.402 -8.622 1.00 0.00 H new ATOM 0 HA TYR A 37 1.349 -8.891 -11.403 1.00 0.00 H new ATOM 0 HB2 TYR A 37 0.920 -10.536 -8.877 1.00 0.00 H new ATOM 0 HB3 TYR A 37 0.188 -10.882 -10.432 1.00 0.00 H new ATOM 0 HD1 TYR A 37 3.418 -10.739 -8.611 1.00 0.00 H new ATOM 0 HD2 TYR A 37 1.441 -11.981 -12.175 1.00 0.00 H new ATOM 0 HE1 TYR A 37 5.392 -12.054 -9.247 1.00 0.00 H new ATOM 0 HE2 TYR A 37 3.412 -13.298 -12.812 1.00 0.00 H new ATOM 0 HH TYR A 37 5.459 -13.938 -12.281 1.00 0.00 H new ATOM 535 N GLN A 38 -0.852 -7.841 -11.036 1.00 0.00 N ATOM 536 CA GLN A 38 -2.121 -7.145 -10.855 1.00 0.00 C ATOM 537 C GLN A 38 -3.186 -7.703 -11.793 1.00 0.00 C ATOM 538 O GLN A 38 -2.934 -7.912 -12.980 1.00 0.00 O ATOM 539 CB GLN A 38 -1.944 -5.646 -11.100 1.00 0.00 C ATOM 540 CG GLN A 38 -3.141 -4.813 -10.668 1.00 0.00 C ATOM 541 CD GLN A 38 -2.837 -3.329 -10.635 1.00 0.00 C ATOM 542 OE1 GLN A 38 -3.426 -2.625 -9.674 1.00 0.00 O flip ATOM 543 NE2 GLN A 38 -2.082 -2.819 -11.463 1.00 0.00 N flip ATOM 0 H GLN A 38 -0.576 -7.969 -12.010 1.00 0.00 H new ATOM 0 HA GLN A 38 -2.449 -7.302 -9.827 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -1.059 -5.301 -10.565 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -1.760 -5.479 -12.161 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -3.971 -4.995 -11.351 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -3.465 -5.136 -9.679 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -1.651 -3.397 -12.184 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -1.888 -1.818 -11.428 1.00 0.00 H new ATOM 552 N ARG A 39 -4.376 -7.944 -11.253 1.00 0.00 N ATOM 553 CA ARG A 39 -5.479 -8.480 -12.041 1.00 0.00 C ATOM 554 C ARG A 39 -6.164 -7.374 -12.839 1.00 0.00 C ATOM 555 O ARG A 39 -6.153 -6.209 -12.442 1.00 0.00 O ATOM 556 CB ARG A 39 -6.495 -9.172 -11.131 1.00 0.00 C ATOM 557 CG ARG A 39 -6.068 -10.560 -10.686 1.00 0.00 C ATOM 558 CD ARG A 39 -6.915 -11.059 -9.525 1.00 0.00 C ATOM 559 NE ARG A 39 -8.163 -11.665 -9.980 1.00 0.00 N ATOM 560 CZ ARG A 39 -9.250 -11.766 -9.222 1.00 0.00 C ATOM 561 NH1 ARG A 39 -9.241 -11.302 -7.980 1.00 0.00 N ATOM 562 NH2 ARG A 39 -10.348 -12.331 -9.707 1.00 0.00 N ATOM 0 H ARG A 39 -4.601 -7.776 -10.272 1.00 0.00 H new ATOM 0 HA ARG A 39 -5.072 -9.210 -12.740 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -6.662 -8.553 -10.250 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -7.448 -9.245 -11.654 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -6.152 -11.253 -11.523 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -5.019 -10.542 -10.391 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -6.346 -11.789 -8.949 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -7.138 -10.228 -8.856 1.00 0.00 H new ATOM 0 HE ARG A 39 -8.203 -12.031 -10.931 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -8.399 -10.866 -7.604 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -10.076 -11.381 -7.400 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -10.358 -12.688 -10.662 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -11.182 -12.408 -9.125 1.00 0.00 H new ATOM 576 N LYS A 40 -6.760 -7.747 -13.967 1.00 0.00 N ATOM 577 CA LYS A 40 -7.451 -6.789 -14.821 1.00 0.00 C ATOM 578 C LYS A 40 -8.577 -6.095 -14.061 1.00 0.00 C ATOM 579 O LYS A 40 -9.473 -6.748 -13.527 1.00 0.00 O ATOM 580 CB LYS A 40 -8.015 -7.492 -16.058 1.00 0.00 C ATOM 581 CG LYS A 40 -7.103 -7.413 -17.271 1.00 0.00 C ATOM 582 CD LYS A 40 -6.206 -8.635 -17.374 1.00 0.00 C ATOM 583 CE LYS A 40 -4.855 -8.392 -16.720 1.00 0.00 C ATOM 584 NZ LYS A 40 -4.832 -8.854 -15.304 1.00 0.00 N ATOM 0 H LYS A 40 -6.778 -8.707 -14.311 1.00 0.00 H new ATOM 0 HA LYS A 40 -6.730 -6.035 -15.136 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -8.198 -8.540 -15.819 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -8.979 -7.050 -16.309 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -7.705 -7.325 -18.175 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -6.489 -6.514 -17.208 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -6.693 -9.486 -16.899 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -6.062 -8.895 -18.423 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -4.080 -8.911 -17.284 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -4.619 -7.329 -16.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -4.740 -8.033 -14.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -5.716 -9.359 -15.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -4.024 -9.493 -15.161 1.00 0.00 H new ATOM 598 N GLY A 41 -8.525 -4.767 -14.017 1.00 0.00 N ATOM 599 CA GLY A 41 -9.546 -4.007 -13.321 1.00 0.00 C ATOM 600 C GLY A 41 -9.220 -3.805 -11.854 1.00 0.00 C ATOM 601 O GLY A 41 -9.429 -2.721 -11.309 1.00 0.00 O ATOM 0 H GLY A 41 -7.794 -4.204 -14.451 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -9.662 -3.035 -13.801 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -10.502 -4.523 -13.410 1.00 0.00 H new ATOM 605 N SER A 42 -8.706 -4.850 -11.214 1.00 0.00 N ATOM 606 CA SER A 42 -8.355 -4.783 -9.800 1.00 0.00 C ATOM 607 C SER A 42 -7.253 -3.756 -9.562 1.00 0.00 C ATOM 608 O SER A 42 -6.277 -3.692 -10.308 1.00 0.00 O ATOM 609 CB SER A 42 -7.904 -6.157 -9.300 1.00 0.00 C ATOM 610 OG SER A 42 -7.998 -6.241 -7.888 1.00 0.00 O ATOM 0 H SER A 42 -8.523 -5.753 -11.652 1.00 0.00 H new ATOM 0 HA SER A 42 -9.241 -4.474 -9.245 1.00 0.00 H new ATOM 0 HB2 SER A 42 -8.519 -6.933 -9.756 1.00 0.00 H new ATOM 0 HB3 SER A 42 -6.876 -6.341 -9.611 1.00 0.00 H new ATOM 0 HG SER A 42 -7.706 -7.129 -7.593 1.00 0.00 H new ATOM 616 N ALA A 43 -7.418 -2.953 -8.515 1.00 0.00 N ATOM 617 CA ALA A 43 -6.437 -1.929 -8.176 1.00 0.00 C ATOM 618 C ALA A 43 -5.555 -2.377 -7.015 1.00 0.00 C ATOM 619 O ALA A 43 -5.278 -1.603 -6.099 1.00 0.00 O ATOM 620 CB ALA A 43 -7.136 -0.621 -7.837 1.00 0.00 C ATOM 0 H ALA A 43 -8.221 -2.992 -7.888 1.00 0.00 H new ATOM 0 HA ALA A 43 -5.797 -1.772 -9.044 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -6.392 0.135 -7.586 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -7.718 -0.286 -8.696 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -7.800 -0.773 -6.986 1.00 0.00 H new ATOM 626 N HIS A 44 -5.118 -3.631 -7.060 1.00 0.00 N ATOM 627 CA HIS A 44 -4.267 -4.182 -6.011 1.00 0.00 C ATOM 628 C HIS A 44 -3.096 -4.954 -6.610 1.00 0.00 C ATOM 629 O HIS A 44 -3.278 -5.791 -7.495 1.00 0.00 O ATOM 630 CB HIS A 44 -5.080 -5.097 -5.094 1.00 0.00 C ATOM 631 CG HIS A 44 -5.969 -4.356 -4.143 1.00 0.00 C ATOM 632 ND1 HIS A 44 -7.101 -4.910 -3.585 1.00 0.00 N ATOM 633 CD2 HIS A 44 -5.886 -3.097 -3.652 1.00 0.00 C ATOM 634 CE1 HIS A 44 -7.678 -4.023 -2.793 1.00 0.00 C ATOM 635 NE2 HIS A 44 -6.960 -2.915 -2.815 1.00 0.00 N ATOM 0 H HIS A 44 -5.339 -4.285 -7.811 1.00 0.00 H new ATOM 0 HA HIS A 44 -3.871 -3.352 -5.426 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -5.690 -5.761 -5.706 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -4.397 -5.726 -4.524 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -5.119 -2.371 -3.877 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -8.583 -4.178 -2.224 1.00 0.00 H new ATOM 0 HE2 HIS A 44 -7.169 -2.063 -2.295 1.00 0.00 H new ATOM 644 N LEU A 45 -1.893 -4.665 -6.125 1.00 0.00 N ATOM 645 CA LEU A 45 -0.691 -5.332 -6.613 1.00 0.00 C ATOM 646 C LEU A 45 -0.339 -6.531 -5.738 1.00 0.00 C ATOM 647 O LEU A 45 -0.888 -6.700 -4.649 1.00 0.00 O ATOM 648 CB LEU A 45 0.482 -4.350 -6.649 1.00 0.00 C ATOM 649 CG LEU A 45 0.461 -3.320 -7.779 1.00 0.00 C ATOM 650 CD1 LEU A 45 1.564 -2.291 -7.584 1.00 0.00 C ATOM 651 CD2 LEU A 45 0.604 -4.008 -9.129 1.00 0.00 C ATOM 0 H LEU A 45 -1.724 -3.973 -5.394 1.00 0.00 H new ATOM 0 HA LEU A 45 -0.889 -5.690 -7.623 1.00 0.00 H new ATOM 0 HB2 LEU A 45 0.513 -3.817 -5.699 1.00 0.00 H new ATOM 0 HB3 LEU A 45 1.407 -4.922 -6.723 1.00 0.00 H new ATOM 0 HG LEU A 45 -0.498 -2.803 -7.756 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.533 -1.566 -8.398 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.418 -1.777 -6.634 1.00 0.00 H new ATOM 0 HD13 LEU A 45 2.532 -2.792 -7.580 1.00 0.00 H new ATOM 0 HD21 LEU A 45 0.587 -3.260 -9.922 1.00 0.00 H new ATOM 0 HD22 LEU A 45 1.548 -4.551 -9.162 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -0.221 -4.706 -9.271 1.00 0.00 H new ATOM 663 N PHE A 46 0.582 -7.359 -6.220 1.00 0.00 N ATOM 664 CA PHE A 46 1.008 -8.541 -5.482 1.00 0.00 C ATOM 665 C PHE A 46 2.499 -8.798 -5.680 1.00 0.00 C ATOM 666 O PHE A 46 3.105 -8.304 -6.632 1.00 0.00 O ATOM 667 CB PHE A 46 0.205 -9.765 -5.928 1.00 0.00 C ATOM 668 CG PHE A 46 -1.258 -9.672 -5.604 1.00 0.00 C ATOM 669 CD1 PHE A 46 -1.700 -9.781 -4.296 1.00 0.00 C ATOM 670 CD2 PHE A 46 -2.192 -9.475 -6.609 1.00 0.00 C ATOM 671 CE1 PHE A 46 -3.047 -9.696 -3.995 1.00 0.00 C ATOM 672 CE2 PHE A 46 -3.540 -9.390 -6.314 1.00 0.00 C ATOM 673 CZ PHE A 46 -3.968 -9.500 -5.006 1.00 0.00 C ATOM 0 H PHE A 46 1.047 -7.233 -7.119 1.00 0.00 H new ATOM 0 HA PHE A 46 0.825 -8.362 -4.423 1.00 0.00 H new ATOM 0 HB2 PHE A 46 0.323 -9.895 -7.004 1.00 0.00 H new ATOM 0 HB3 PHE A 46 0.619 -10.654 -5.452 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -0.984 -9.934 -3.502 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -1.863 -9.387 -7.634 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -3.379 -9.783 -2.971 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -4.258 -9.238 -7.106 1.00 0.00 H new ATOM 0 HZ PHE A 46 -5.021 -9.433 -4.774 1.00 0.00 H new ATOM 683 N CYS A 47 3.086 -9.572 -4.773 1.00 0.00 N ATOM 684 CA CYS A 47 4.506 -9.895 -4.846 1.00 0.00 C ATOM 685 C CYS A 47 4.754 -11.046 -5.816 1.00 0.00 C ATOM 686 O CYS A 47 5.692 -11.010 -6.612 1.00 0.00 O ATOM 687 CB CYS A 47 5.039 -10.259 -3.459 1.00 0.00 C ATOM 688 SG CYS A 47 4.400 -11.836 -2.807 1.00 0.00 S ATOM 0 H CYS A 47 2.600 -9.987 -3.978 1.00 0.00 H new ATOM 0 HA CYS A 47 5.034 -9.015 -5.212 1.00 0.00 H new ATOM 0 HB2 CYS A 47 6.127 -10.310 -3.501 1.00 0.00 H new ATOM 0 HB3 CYS A 47 4.784 -9.460 -2.762 1.00 0.00 H new ATOM 693 N SER A 48 3.905 -12.066 -5.744 1.00 0.00 N ATOM 694 CA SER A 48 4.033 -13.230 -6.613 1.00 0.00 C ATOM 695 C SER A 48 2.663 -13.811 -6.949 1.00 0.00 C ATOM 696 O SER A 48 1.643 -13.383 -6.407 1.00 0.00 O ATOM 697 CB SER A 48 4.903 -14.298 -5.946 1.00 0.00 C ATOM 698 OG SER A 48 5.358 -15.249 -6.893 1.00 0.00 O ATOM 0 H SER A 48 3.121 -12.110 -5.093 1.00 0.00 H new ATOM 0 HA SER A 48 4.510 -12.910 -7.540 1.00 0.00 H new ATOM 0 HB2 SER A 48 5.757 -13.825 -5.461 1.00 0.00 H new ATOM 0 HB3 SER A 48 4.332 -14.801 -5.166 1.00 0.00 H new ATOM 0 HG SER A 48 5.913 -15.920 -6.443 1.00 0.00 H new ATOM 704 N THR A 49 2.646 -14.791 -7.848 1.00 0.00 N ATOM 705 CA THR A 49 1.403 -15.431 -8.258 1.00 0.00 C ATOM 706 C THR A 49 0.691 -16.063 -7.067 1.00 0.00 C ATOM 707 O THR A 49 -0.533 -15.989 -6.951 1.00 0.00 O ATOM 708 CB THR A 49 1.653 -16.512 -9.325 1.00 0.00 C ATOM 709 OG1 THR A 49 2.715 -17.377 -8.907 1.00 0.00 O ATOM 710 CG2 THR A 49 2.005 -15.881 -10.664 1.00 0.00 C ATOM 0 H THR A 49 3.480 -15.158 -8.306 1.00 0.00 H new ATOM 0 HA THR A 49 0.771 -14.651 -8.683 1.00 0.00 H new ATOM 0 HB THR A 49 0.737 -17.091 -9.444 1.00 0.00 H new ATOM 0 HG1 THR A 49 2.867 -18.063 -9.590 1.00 0.00 H new ATOM 0 HG21 THR A 49 2.177 -16.665 -11.402 1.00 0.00 H new ATOM 0 HG22 THR A 49 1.183 -15.246 -10.994 1.00 0.00 H new ATOM 0 HG23 THR A 49 2.908 -15.279 -10.557 1.00 0.00 H new ATOM 718 N THR A 50 1.465 -16.684 -6.183 1.00 0.00 N ATOM 719 CA THR A 50 0.908 -17.330 -5.001 1.00 0.00 C ATOM 720 C THR A 50 -0.113 -16.431 -4.313 1.00 0.00 C ATOM 721 O THR A 50 -1.208 -16.873 -3.963 1.00 0.00 O ATOM 722 CB THR A 50 2.011 -17.701 -3.991 1.00 0.00 C ATOM 723 OG1 THR A 50 2.982 -18.548 -4.616 1.00 0.00 O ATOM 724 CG2 THR A 50 1.421 -18.406 -2.779 1.00 0.00 C ATOM 0 H THR A 50 2.479 -16.753 -6.263 1.00 0.00 H new ATOM 0 HA THR A 50 0.416 -18.241 -5.341 1.00 0.00 H new ATOM 0 HB THR A 50 2.492 -16.781 -3.658 1.00 0.00 H new ATOM 0 HG1 THR A 50 3.681 -18.778 -3.968 1.00 0.00 H new ATOM 0 HG21 THR A 50 2.219 -18.658 -2.080 1.00 0.00 H new ATOM 0 HG22 THR A 50 0.704 -17.748 -2.289 1.00 0.00 H new ATOM 0 HG23 THR A 50 0.917 -19.318 -3.098 1.00 0.00 H new ATOM 732 N CYS A 51 0.252 -15.168 -4.121 1.00 0.00 N ATOM 733 CA CYS A 51 -0.633 -14.206 -3.475 1.00 0.00 C ATOM 734 C CYS A 51 -1.728 -13.746 -4.432 1.00 0.00 C ATOM 735 O CYS A 51 -2.900 -13.669 -4.062 1.00 0.00 O ATOM 736 CB CYS A 51 0.167 -12.999 -2.980 1.00 0.00 C ATOM 737 SG CYS A 51 1.261 -13.360 -1.568 1.00 0.00 S ATOM 0 H CYS A 51 1.155 -14.787 -4.404 1.00 0.00 H new ATOM 0 HA CYS A 51 -1.103 -14.697 -2.623 1.00 0.00 H new ATOM 0 HB2 CYS A 51 0.769 -12.613 -3.803 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -0.527 -12.209 -2.695 1.00 0.00 H new ATOM 742 N LEU A 52 -1.339 -13.441 -5.665 1.00 0.00 N ATOM 743 CA LEU A 52 -2.287 -12.989 -6.677 1.00 0.00 C ATOM 744 C LEU A 52 -3.552 -13.841 -6.658 1.00 0.00 C ATOM 745 O LEU A 52 -4.665 -13.321 -6.746 1.00 0.00 O ATOM 746 CB LEU A 52 -1.646 -13.040 -8.065 1.00 0.00 C ATOM 747 CG LEU A 52 -2.595 -12.861 -9.250 1.00 0.00 C ATOM 748 CD1 LEU A 52 -2.756 -11.387 -9.587 1.00 0.00 C ATOM 749 CD2 LEU A 52 -2.090 -13.634 -10.460 1.00 0.00 C ATOM 0 H LEU A 52 -0.373 -13.499 -5.988 1.00 0.00 H new ATOM 0 HA LEU A 52 -2.561 -11.959 -6.447 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -0.881 -12.266 -8.118 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -1.138 -13.998 -8.174 1.00 0.00 H new ATOM 0 HG LEU A 52 -3.571 -13.258 -8.972 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -3.435 -11.279 -10.433 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -3.164 -10.859 -8.725 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -1.785 -10.965 -9.845 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -2.778 -13.495 -11.294 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -1.102 -13.267 -10.740 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -2.027 -14.694 -10.214 1.00 0.00 H new ATOM 761 N SER A 53 -3.374 -15.153 -6.539 1.00 0.00 N ATOM 762 CA SER A 53 -4.501 -16.078 -6.509 1.00 0.00 C ATOM 763 C SER A 53 -5.065 -16.201 -5.097 1.00 0.00 C ATOM 764 O SER A 53 -6.263 -16.022 -4.877 1.00 0.00 O ATOM 765 CB SER A 53 -4.073 -17.454 -7.021 1.00 0.00 C ATOM 766 OG SER A 53 -5.183 -18.183 -7.515 1.00 0.00 O ATOM 0 H SER A 53 -2.460 -15.599 -6.462 1.00 0.00 H new ATOM 0 HA SER A 53 -5.281 -15.683 -7.160 1.00 0.00 H new ATOM 0 HB2 SER A 53 -3.331 -17.337 -7.810 1.00 0.00 H new ATOM 0 HB3 SER A 53 -3.596 -18.013 -6.216 1.00 0.00 H new ATOM 0 HG SER A 53 -4.882 -19.058 -7.838 1.00 0.00 H new ATOM 772 N SER A 54 -4.192 -16.509 -4.143 1.00 0.00 N ATOM 773 CA SER A 54 -4.603 -16.661 -2.752 1.00 0.00 C ATOM 774 C SER A 54 -5.568 -15.551 -2.346 1.00 0.00 C ATOM 775 O SER A 54 -6.636 -15.814 -1.793 1.00 0.00 O ATOM 776 CB SER A 54 -3.379 -16.649 -1.833 1.00 0.00 C ATOM 777 OG SER A 54 -2.803 -17.940 -1.734 1.00 0.00 O ATOM 0 H SER A 54 -3.196 -16.658 -4.308 1.00 0.00 H new ATOM 0 HA SER A 54 -5.115 -17.618 -2.652 1.00 0.00 H new ATOM 0 HB2 SER A 54 -2.640 -15.946 -2.216 1.00 0.00 H new ATOM 0 HB3 SER A 54 -3.668 -16.299 -0.842 1.00 0.00 H new ATOM 0 HG SER A 54 -2.101 -18.038 -2.411 1.00 0.00 H new ATOM 783 N PHE A 55 -5.184 -14.310 -2.625 1.00 0.00 N ATOM 784 CA PHE A 55 -6.015 -13.159 -2.289 1.00 0.00 C ATOM 785 C PHE A 55 -7.471 -13.409 -2.671 1.00 0.00 C ATOM 786 O PHE A 55 -8.385 -13.112 -1.902 1.00 0.00 O ATOM 787 CB PHE A 55 -5.497 -11.906 -2.997 1.00 0.00 C ATOM 788 CG PHE A 55 -6.091 -10.631 -2.470 1.00 0.00 C ATOM 789 CD1 PHE A 55 -5.630 -10.073 -1.289 1.00 0.00 C ATOM 790 CD2 PHE A 55 -7.110 -9.991 -3.157 1.00 0.00 C ATOM 791 CE1 PHE A 55 -6.175 -8.900 -0.801 1.00 0.00 C ATOM 792 CE2 PHE A 55 -7.658 -8.817 -2.674 1.00 0.00 C ATOM 793 CZ PHE A 55 -7.190 -8.272 -1.494 1.00 0.00 C ATOM 0 H PHE A 55 -4.303 -14.075 -3.083 1.00 0.00 H new ATOM 0 HA PHE A 55 -5.963 -13.006 -1.211 1.00 0.00 H new ATOM 0 HB2 PHE A 55 -4.413 -11.862 -2.894 1.00 0.00 H new ATOM 0 HB3 PHE A 55 -5.713 -11.985 -4.062 1.00 0.00 H new ATOM 0 HD1 PHE A 55 -4.836 -10.560 -0.743 1.00 0.00 H new ATOM 0 HD2 PHE A 55 -7.480 -10.414 -4.079 1.00 0.00 H new ATOM 0 HE1 PHE A 55 -5.807 -8.476 0.121 1.00 0.00 H new ATOM 0 HE2 PHE A 55 -8.451 -8.327 -3.219 1.00 0.00 H new ATOM 0 HZ PHE A 55 -7.618 -7.356 -1.114 1.00 0.00 H new ATOM 803 N SER A 56 -7.677 -13.956 -3.865 1.00 0.00 N ATOM 804 CA SER A 56 -9.022 -14.241 -4.352 1.00 0.00 C ATOM 805 C SER A 56 -9.740 -15.218 -3.425 1.00 0.00 C ATOM 806 O SER A 56 -9.179 -16.239 -3.027 1.00 0.00 O ATOM 807 CB SER A 56 -8.962 -14.816 -5.769 1.00 0.00 C ATOM 808 OG SER A 56 -10.151 -14.530 -6.486 1.00 0.00 O ATOM 0 H SER A 56 -6.931 -14.210 -4.512 1.00 0.00 H new ATOM 0 HA SER A 56 -9.582 -13.306 -4.370 1.00 0.00 H new ATOM 0 HB2 SER A 56 -8.105 -14.399 -6.298 1.00 0.00 H new ATOM 0 HB3 SER A 56 -8.813 -15.895 -5.721 1.00 0.00 H new ATOM 0 HG SER A 56 -10.087 -14.906 -7.389 1.00 0.00 H new ATOM 814 N SER A 57 -10.984 -14.895 -3.086 1.00 0.00 N ATOM 815 CA SER A 57 -11.778 -15.741 -2.202 1.00 0.00 C ATOM 816 C SER A 57 -13.055 -16.204 -2.898 1.00 0.00 C ATOM 817 O SER A 57 -14.131 -16.217 -2.301 1.00 0.00 O ATOM 818 CB SER A 57 -12.128 -14.986 -0.918 1.00 0.00 C ATOM 819 OG SER A 57 -13.053 -13.943 -1.175 1.00 0.00 O ATOM 0 H SER A 57 -11.463 -14.055 -3.409 1.00 0.00 H new ATOM 0 HA SER A 57 -11.184 -16.619 -1.948 1.00 0.00 H new ATOM 0 HB2 SER A 57 -12.549 -15.678 -0.189 1.00 0.00 H new ATOM 0 HB3 SER A 57 -11.221 -14.572 -0.477 1.00 0.00 H new ATOM 0 HG SER A 57 -13.262 -13.477 -0.338 1.00 0.00 H new ATOM 825 N GLY A 58 -12.927 -16.585 -4.165 1.00 0.00 N ATOM 826 CA GLY A 58 -14.077 -17.043 -4.922 1.00 0.00 C ATOM 827 C GLY A 58 -13.781 -17.176 -6.403 1.00 0.00 C ATOM 828 O GLY A 58 -12.999 -16.415 -6.972 1.00 0.00 O ATOM 0 H GLY A 58 -12.047 -16.585 -4.681 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -14.404 -18.007 -4.532 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -14.902 -16.345 -4.781 1.00 0.00 H new ATOM 832 N PRO A 59 -14.414 -18.165 -7.050 1.00 0.00 N ATOM 833 CA PRO A 59 -14.230 -18.419 -8.482 1.00 0.00 C ATOM 834 C PRO A 59 -14.844 -17.326 -9.349 1.00 0.00 C ATOM 835 O PRO A 59 -16.023 -16.999 -9.210 1.00 0.00 O ATOM 836 CB PRO A 59 -14.957 -19.748 -8.703 1.00 0.00 C ATOM 837 CG PRO A 59 -15.975 -19.808 -7.617 1.00 0.00 C ATOM 838 CD PRO A 59 -15.361 -19.111 -6.435 1.00 0.00 C ATOM 0 HA PRO A 59 -13.176 -18.442 -8.759 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -15.425 -19.784 -9.687 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -14.268 -20.590 -8.647 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -16.900 -19.318 -7.922 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -16.226 -20.840 -7.374 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -16.113 -18.595 -5.838 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -14.854 -19.813 -5.773 1.00 0.00 H new ATOM 846 N SER A 60 -14.038 -16.763 -10.244 1.00 0.00 N ATOM 847 CA SER A 60 -14.502 -15.703 -11.131 1.00 0.00 C ATOM 848 C SER A 60 -15.756 -16.136 -11.885 1.00 0.00 C ATOM 849 O SER A 60 -15.967 -17.323 -12.131 1.00 0.00 O ATOM 850 CB SER A 60 -13.402 -15.323 -12.125 1.00 0.00 C ATOM 851 OG SER A 60 -13.571 -13.995 -12.589 1.00 0.00 O ATOM 0 H SER A 60 -13.060 -17.024 -10.374 1.00 0.00 H new ATOM 0 HA SER A 60 -14.747 -14.834 -10.521 1.00 0.00 H new ATOM 0 HB2 SER A 60 -12.427 -15.424 -11.649 1.00 0.00 H new ATOM 0 HB3 SER A 60 -13.417 -16.012 -12.970 1.00 0.00 H new ATOM 0 HG SER A 60 -12.855 -13.776 -13.221 1.00 0.00 H new ATOM 857 N SER A 61 -16.585 -15.163 -12.249 1.00 0.00 N ATOM 858 CA SER A 61 -17.821 -15.442 -12.971 1.00 0.00 C ATOM 859 C SER A 61 -17.727 -14.959 -14.415 1.00 0.00 C ATOM 860 O SER A 61 -17.964 -15.720 -15.352 1.00 0.00 O ATOM 861 CB SER A 61 -19.006 -14.772 -12.273 1.00 0.00 C ATOM 862 OG SER A 61 -20.176 -14.847 -13.070 1.00 0.00 O ATOM 0 H SER A 61 -16.423 -14.175 -12.056 1.00 0.00 H new ATOM 0 HA SER A 61 -17.974 -16.521 -12.976 1.00 0.00 H new ATOM 0 HB2 SER A 61 -19.186 -15.253 -11.312 1.00 0.00 H new ATOM 0 HB3 SER A 61 -18.768 -13.728 -12.067 1.00 0.00 H new ATOM 0 HG SER A 61 -20.919 -14.413 -12.601 1.00 0.00 H new ATOM 868 N GLY A 62 -17.379 -13.687 -14.586 1.00 0.00 N ATOM 869 CA GLY A 62 -17.259 -13.123 -15.918 1.00 0.00 C ATOM 870 C GLY A 62 -17.444 -11.619 -15.929 1.00 0.00 C ATOM 871 O GLY A 62 -17.161 -10.988 -16.947 1.00 0.00 O ATOM 0 H GLY A 62 -17.178 -13.037 -13.826 1.00 0.00 H new ATOM 0 HA2 GLY A 62 -16.279 -13.368 -16.326 1.00 0.00 H new ATOM 0 HA3 GLY A 62 -18.001 -13.582 -16.572 1.00 0.00 H new TER 875 GLY A 62 HETATM 876 ZN ZN A 101 2.557 -11.430 -1.445 1.00 0.00 ZN