USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 450 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 34 CYS SG : rot 27:sc= 1.15 USER MOD Set 1.2: A 37 GLN :FLIP amide:sc= -0.652 F(o=-5.3!,f=0.5) USER MOD Set 2.1: A 6 GLN : amide:sc= -1.05 K(o=-3.8,f=-8!) USER MOD Set 2.2: A 27 ASN : amide:sc= -2.8 K(o=-3.8,f=-9.4!) USER MOD Single : A 3 GLN : amide:sc= -0.785 K(o=-0.79,f=-1.8!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 91:sc= 1.28 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 31 GLN : amide:sc= -9.1! C(o=-9.1!,f=-15!) USER MOD Single : A 32 GLN :FLIP amide:sc= -0.463 F(o=-3.2,f=-0.46) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 76:sc= 0.695 USER MOD Single : A 44 TYR OH : rot 159:sc= 0.547 USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 TYR OH : rot -150:sc= -1.49 USER MOD Single : A 50 SER OG : rot 90:sc= -0.733 USER MOD Single : A 52 HIS : no HD1:sc= -0.463 X(o=-0.46,f=-0.17) USER MOD Single : A 56 THR OG1 : rot 77:sc= 0.615 USER MOD Single : A 58 THR OG1 : rot 104:sc= 1.14 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 66 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 23 N GLN A 3 11.050 4.571 -3.963 1.00 0.00 N ATOM 24 CA GLN A 3 10.755 5.023 -5.317 1.00 0.00 C ATOM 25 C GLN A 3 9.455 5.820 -5.352 1.00 0.00 C ATOM 26 O GLN A 3 9.315 6.767 -6.126 1.00 0.00 O ATOM 27 CB GLN A 3 10.661 3.827 -6.266 1.00 0.00 C ATOM 28 CG GLN A 3 11.242 4.096 -7.645 1.00 0.00 C ATOM 29 CD GLN A 3 11.353 2.839 -8.486 1.00 0.00 C ATOM 30 OE1 GLN A 3 10.360 2.351 -9.027 1.00 0.00 O ATOM 31 NE2 GLN A 3 12.564 2.306 -8.599 1.00 0.00 N ATOM 0 HA GLN A 3 11.567 5.673 -5.643 1.00 0.00 H new ATOM 0 HB2 GLN A 3 11.182 2.979 -5.821 1.00 0.00 H new ATOM 0 HB3 GLN A 3 9.615 3.539 -6.372 1.00 0.00 H new ATOM 0 HG2 GLN A 3 10.616 4.822 -8.164 1.00 0.00 H new ATOM 0 HG3 GLN A 3 12.229 4.546 -7.538 1.00 0.00 H new ATOM 0 HE21 GLN A 3 13.359 2.744 -8.134 1.00 0.00 H new ATOM 0 HE22 GLN A 3 12.699 1.459 -9.151 1.00 0.00 H new ATOM 40 N ALA A 4 8.505 5.429 -4.507 1.00 0.00 N ATOM 41 CA ALA A 4 7.215 6.105 -4.440 1.00 0.00 C ATOM 42 C ALA A 4 6.480 6.034 -5.777 1.00 0.00 C ATOM 43 O ALA A 4 5.569 6.820 -6.036 1.00 0.00 O ATOM 44 CB ALA A 4 7.402 7.554 -4.015 1.00 0.00 C ATOM 0 H ALA A 4 8.605 4.647 -3.859 1.00 0.00 H new ATOM 0 HA ALA A 4 6.605 5.593 -3.696 1.00 0.00 H new ATOM 0 HB1 ALA A 4 6.431 8.048 -3.969 1.00 0.00 H new ATOM 0 HB2 ALA A 4 7.873 7.587 -3.033 1.00 0.00 H new ATOM 0 HB3 ALA A 4 8.036 8.067 -4.739 1.00 0.00 H new ATOM 50 N SER A 5 6.883 5.091 -6.624 1.00 0.00 N ATOM 51 CA SER A 5 6.261 4.924 -7.934 1.00 0.00 C ATOM 52 C SER A 5 5.828 3.477 -8.164 1.00 0.00 C ATOM 53 O SER A 5 4.920 3.212 -8.952 1.00 0.00 O ATOM 54 CB SER A 5 7.229 5.357 -9.037 1.00 0.00 C ATOM 55 OG SER A 5 6.542 6.012 -10.089 1.00 0.00 O ATOM 0 H SER A 5 7.636 4.432 -6.427 1.00 0.00 H new ATOM 0 HA SER A 5 5.372 5.554 -7.964 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.985 6.024 -8.621 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.753 4.485 -9.428 1.00 0.00 H new ATOM 0 HG SER A 5 7.182 6.280 -10.781 1.00 0.00 H new ATOM 61 N GLN A 6 6.481 2.543 -7.478 1.00 0.00 N ATOM 62 CA GLN A 6 6.164 1.133 -7.614 1.00 0.00 C ATOM 63 C GLN A 6 4.804 0.812 -7.001 1.00 0.00 C ATOM 64 O GLN A 6 4.225 -0.241 -7.267 1.00 0.00 O ATOM 65 CB GLN A 6 7.249 0.282 -6.950 1.00 0.00 C ATOM 66 CG GLN A 6 8.435 -0.004 -7.856 1.00 0.00 C ATOM 67 CD GLN A 6 9.220 -1.226 -7.420 1.00 0.00 C ATOM 68 OE1 GLN A 6 9.802 -1.250 -6.335 1.00 0.00 O ATOM 69 NE2 GLN A 6 9.239 -2.249 -8.266 1.00 0.00 N ATOM 0 H GLN A 6 7.235 2.743 -6.821 1.00 0.00 H new ATOM 0 HA GLN A 6 6.123 0.898 -8.678 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.602 0.792 -6.054 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.812 -0.663 -6.628 1.00 0.00 H new ATOM 0 HG2 GLN A 6 8.081 -0.149 -8.877 1.00 0.00 H new ATOM 0 HG3 GLN A 6 9.096 0.863 -7.868 1.00 0.00 H new ATOM 0 HE21 GLN A 6 8.742 -2.185 -9.155 1.00 0.00 H new ATOM 0 HE22 GLN A 6 9.750 -3.099 -8.027 1.00 0.00 H new ATOM 78 N LEU A 7 4.303 1.723 -6.173 1.00 0.00 N ATOM 79 CA LEU A 7 3.017 1.535 -5.514 1.00 0.00 C ATOM 80 C LEU A 7 1.912 2.307 -6.229 1.00 0.00 C ATOM 81 O LEU A 7 0.737 1.950 -6.139 1.00 0.00 O ATOM 82 CB LEU A 7 3.104 1.982 -4.052 1.00 0.00 C ATOM 83 CG LEU A 7 4.483 1.824 -3.404 1.00 0.00 C ATOM 84 CD1 LEU A 7 4.594 2.709 -2.171 1.00 0.00 C ATOM 85 CD2 LEU A 7 4.736 0.367 -3.043 1.00 0.00 C ATOM 0 H LEU A 7 4.770 2.600 -5.943 1.00 0.00 H new ATOM 0 HA LEU A 7 2.771 0.474 -5.553 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.809 3.030 -3.991 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.379 1.412 -3.471 1.00 0.00 H new ATOM 0 HG LEU A 7 5.242 2.137 -4.121 1.00 0.00 H new ATOM 0 HD11 LEU A 7 5.579 2.585 -1.722 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.454 3.751 -2.457 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.828 2.425 -1.449 1.00 0.00 H new ATOM 0 HD21 LEU A 7 5.720 0.272 -2.584 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.974 0.028 -2.342 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.696 -0.244 -3.945 1.00 0.00 H new ATOM 97 N ALA A 8 2.292 3.368 -6.938 1.00 0.00 N ATOM 98 CA ALA A 8 1.329 4.188 -7.663 1.00 0.00 C ATOM 99 C ALA A 8 0.396 3.331 -8.506 1.00 0.00 C ATOM 100 O ALA A 8 -0.797 3.613 -8.620 1.00 0.00 O ATOM 101 CB ALA A 8 2.051 5.205 -8.535 1.00 0.00 C ATOM 0 H ALA A 8 3.260 3.678 -7.025 1.00 0.00 H new ATOM 0 HA ALA A 8 0.722 4.720 -6.931 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.319 5.810 -9.070 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.666 5.850 -7.908 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.685 4.684 -9.252 1.00 0.00 H new ATOM 107 N VAL A 9 0.952 2.283 -9.092 1.00 0.00 N ATOM 108 CA VAL A 9 0.186 1.372 -9.925 1.00 0.00 C ATOM 109 C VAL A 9 -0.933 0.708 -9.130 1.00 0.00 C ATOM 110 O VAL A 9 -1.951 0.299 -9.689 1.00 0.00 O ATOM 111 CB VAL A 9 1.086 0.285 -10.545 1.00 0.00 C ATOM 112 CG1 VAL A 9 1.736 -0.559 -9.458 1.00 0.00 C ATOM 113 CG2 VAL A 9 0.290 -0.588 -11.505 1.00 0.00 C ATOM 0 H VAL A 9 1.939 2.042 -9.005 1.00 0.00 H new ATOM 0 HA VAL A 9 -0.251 1.967 -10.727 1.00 0.00 H new ATOM 0 HB VAL A 9 1.877 0.777 -11.111 1.00 0.00 H new ATOM 0 HG11 VAL A 9 2.367 -1.320 -9.917 1.00 0.00 H new ATOM 0 HG12 VAL A 9 2.345 0.079 -8.817 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.962 -1.041 -8.860 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.943 -1.349 -11.932 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -0.526 -1.071 -10.967 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.119 0.030 -12.305 1.00 0.00 H new ATOM 123 N CYS A 10 -0.734 0.607 -7.822 1.00 0.00 N ATOM 124 CA CYS A 10 -1.720 -0.003 -6.937 1.00 0.00 C ATOM 125 C CYS A 10 -2.783 1.013 -6.549 1.00 0.00 C ATOM 126 O CYS A 10 -3.947 0.669 -6.345 1.00 0.00 O ATOM 127 CB CYS A 10 -1.038 -0.530 -5.678 1.00 0.00 C ATOM 128 SG CYS A 10 -1.920 -1.905 -4.870 1.00 0.00 S ATOM 0 H CYS A 10 0.105 0.941 -7.348 1.00 0.00 H new ATOM 0 HA CYS A 10 -2.193 -0.830 -7.466 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -0.031 -0.860 -5.935 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.933 0.288 -4.966 1.00 0.00 H new ATOM 133 N ALA A 11 -2.362 2.269 -6.447 1.00 0.00 N ATOM 134 CA ALA A 11 -3.257 3.364 -6.080 1.00 0.00 C ATOM 135 C ALA A 11 -4.584 3.271 -6.821 1.00 0.00 C ATOM 136 O ALA A 11 -5.621 3.705 -6.321 1.00 0.00 O ATOM 137 CB ALA A 11 -2.587 4.704 -6.352 1.00 0.00 C ATOM 0 H ALA A 11 -1.398 2.557 -6.615 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.468 3.283 -5.014 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.264 5.512 -6.075 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -1.672 4.779 -5.765 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -2.345 4.781 -7.412 1.00 0.00 H new ATOM 143 N SER A 12 -4.538 2.696 -8.014 1.00 0.00 N ATOM 144 CA SER A 12 -5.730 2.533 -8.833 1.00 0.00 C ATOM 145 C SER A 12 -6.837 1.835 -8.048 1.00 0.00 C ATOM 146 O SER A 12 -8.001 2.233 -8.106 1.00 0.00 O ATOM 147 CB SER A 12 -5.402 1.732 -10.095 1.00 0.00 C ATOM 148 OG SER A 12 -4.458 2.415 -10.902 1.00 0.00 O ATOM 0 H SER A 12 -3.684 2.333 -8.438 1.00 0.00 H new ATOM 0 HA SER A 12 -6.081 3.524 -9.121 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.008 0.755 -9.817 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.314 1.557 -10.666 1.00 0.00 H new ATOM 0 HG SER A 12 -4.264 1.882 -11.701 1.00 0.00 H new ATOM 154 N ALA A 13 -6.462 0.793 -7.313 1.00 0.00 N ATOM 155 CA ALA A 13 -7.413 0.038 -6.514 1.00 0.00 C ATOM 156 C ALA A 13 -7.687 0.727 -5.180 1.00 0.00 C ATOM 157 O ALA A 13 -8.749 0.547 -4.585 1.00 0.00 O ATOM 158 CB ALA A 13 -6.902 -1.377 -6.284 1.00 0.00 C ATOM 0 H ALA A 13 -5.502 0.453 -7.256 1.00 0.00 H new ATOM 0 HA ALA A 13 -8.352 -0.010 -7.065 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.624 -1.932 -5.684 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -6.768 -1.876 -7.244 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.948 -1.338 -5.759 1.00 0.00 H new ATOM 164 N ILE A 14 -6.724 1.517 -4.716 1.00 0.00 N ATOM 165 CA ILE A 14 -6.863 2.232 -3.454 1.00 0.00 C ATOM 166 C ILE A 14 -7.924 3.326 -3.565 1.00 0.00 C ATOM 167 O ILE A 14 -8.934 3.300 -2.861 1.00 0.00 O ATOM 168 CB ILE A 14 -5.516 2.857 -3.015 1.00 0.00 C ATOM 169 CG1 ILE A 14 -4.594 1.783 -2.431 1.00 0.00 C ATOM 170 CG2 ILE A 14 -5.730 3.972 -1.999 1.00 0.00 C ATOM 171 CD1 ILE A 14 -3.818 1.012 -3.479 1.00 0.00 C ATOM 0 H ILE A 14 -5.839 1.678 -5.196 1.00 0.00 H new ATOM 0 HA ILE A 14 -7.175 1.509 -2.700 1.00 0.00 H new ATOM 0 HB ILE A 14 -5.045 3.288 -3.898 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.891 2.254 -1.744 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -5.191 1.083 -1.846 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -4.766 4.391 -1.710 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -6.348 4.754 -2.441 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -6.230 3.570 -1.118 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.187 0.269 -2.991 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.514 0.511 -4.152 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.194 1.700 -4.049 1.00 0.00 H new ATOM 183 N LEU A 15 -7.682 4.288 -4.448 1.00 0.00 N ATOM 184 CA LEU A 15 -8.609 5.397 -4.647 1.00 0.00 C ATOM 185 C LEU A 15 -9.851 4.948 -5.413 1.00 0.00 C ATOM 186 O LEU A 15 -10.905 4.714 -4.822 1.00 0.00 O ATOM 187 CB LEU A 15 -7.917 6.540 -5.393 1.00 0.00 C ATOM 188 CG LEU A 15 -6.861 7.295 -4.583 1.00 0.00 C ATOM 189 CD1 LEU A 15 -5.815 7.901 -5.505 1.00 0.00 C ATOM 190 CD2 LEU A 15 -7.514 8.374 -3.732 1.00 0.00 C ATOM 0 H LEU A 15 -6.851 4.323 -5.038 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.924 5.751 -3.665 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.446 6.136 -6.289 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -8.675 7.250 -5.724 1.00 0.00 H new ATOM 0 HG LEU A 15 -6.364 6.587 -3.919 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.072 8.434 -4.912 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -5.326 7.108 -6.071 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -6.296 8.596 -6.194 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -6.749 8.901 -3.162 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -8.037 9.080 -4.378 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -8.225 7.915 -3.045 1.00 0.00 H new ATOM 202 N SER A 16 -9.721 4.834 -6.732 1.00 0.00 N ATOM 203 CA SER A 16 -10.836 4.418 -7.578 1.00 0.00 C ATOM 204 C SER A 16 -11.398 3.075 -7.123 1.00 0.00 C ATOM 205 O SER A 16 -12.558 2.980 -6.722 1.00 0.00 O ATOM 206 CB SER A 16 -10.390 4.332 -9.040 1.00 0.00 C ATOM 207 OG SER A 16 -8.978 4.270 -9.141 1.00 0.00 O ATOM 0 H SER A 16 -8.856 5.024 -7.238 1.00 0.00 H new ATOM 0 HA SER A 16 -11.624 5.166 -7.489 1.00 0.00 H new ATOM 0 HB2 SER A 16 -10.830 3.450 -9.506 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.759 5.199 -9.587 1.00 0.00 H new ATOM 0 HG SER A 16 -8.690 3.333 -9.129 1.00 0.00 H new ATOM 213 N GLY A 17 -10.569 2.039 -7.188 1.00 0.00 N ATOM 214 CA GLY A 17 -11.003 0.716 -6.780 1.00 0.00 C ATOM 215 C GLY A 17 -11.391 -0.154 -7.958 1.00 0.00 C ATOM 216 O GLY A 17 -12.330 -0.946 -7.871 1.00 0.00 O ATOM 0 H GLY A 17 -9.605 2.092 -7.516 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -10.203 0.230 -6.221 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -11.853 0.808 -6.104 1.00 0.00 H new ATOM 220 N ALA A 18 -10.667 -0.008 -9.063 1.00 0.00 N ATOM 221 CA ALA A 18 -10.939 -0.788 -10.264 1.00 0.00 C ATOM 222 C ALA A 18 -10.861 -2.281 -9.978 1.00 0.00 C ATOM 223 O ALA A 18 -11.882 -2.946 -9.809 1.00 0.00 O ATOM 224 CB ALA A 18 -9.970 -0.400 -11.374 1.00 0.00 C ATOM 0 H ALA A 18 -9.887 0.644 -9.151 1.00 0.00 H new ATOM 0 HA ALA A 18 -11.954 -0.566 -10.593 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -10.183 -0.989 -12.266 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -10.085 0.659 -11.603 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -8.948 -0.592 -11.048 1.00 0.00 H new ATOM 230 N LYS A 19 -9.641 -2.790 -9.919 1.00 0.00 N ATOM 231 CA LYS A 19 -9.393 -4.200 -9.652 1.00 0.00 C ATOM 232 C LYS A 19 -7.970 -4.406 -9.135 1.00 0.00 C ATOM 233 O LYS A 19 -7.046 -3.700 -9.541 1.00 0.00 O ATOM 234 CB LYS A 19 -9.592 -5.034 -10.921 1.00 0.00 C ATOM 235 CG LYS A 19 -10.961 -4.875 -11.558 1.00 0.00 C ATOM 236 CD LYS A 19 -10.975 -3.747 -12.576 1.00 0.00 C ATOM 237 CE LYS A 19 -10.618 -4.247 -13.966 1.00 0.00 C ATOM 238 NZ LYS A 19 -10.020 -3.173 -14.807 1.00 0.00 N ATOM 0 H LYS A 19 -8.794 -2.238 -10.055 1.00 0.00 H new ATOM 0 HA LYS A 19 -10.104 -4.525 -8.893 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -8.830 -4.756 -11.649 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.435 -6.085 -10.680 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -11.248 -5.808 -12.043 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.703 -4.677 -10.784 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -11.963 -3.286 -12.596 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -10.269 -2.974 -12.274 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.916 -5.077 -13.884 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -11.513 -4.634 -14.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.791 -3.555 -15.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -10.699 -2.392 -14.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.152 -2.821 -14.355 1.00 0.00 H new ATOM 252 N PRO A 20 -7.775 -5.380 -8.230 1.00 0.00 N ATOM 253 CA PRO A 20 -6.455 -5.674 -7.662 1.00 0.00 C ATOM 254 C PRO A 20 -5.507 -6.280 -8.691 1.00 0.00 C ATOM 255 O PRO A 20 -5.842 -6.384 -9.871 1.00 0.00 O ATOM 256 CB PRO A 20 -6.760 -6.685 -6.554 1.00 0.00 C ATOM 257 CG PRO A 20 -8.036 -7.331 -6.970 1.00 0.00 C ATOM 258 CD PRO A 20 -8.820 -6.271 -7.693 1.00 0.00 C ATOM 0 HA PRO A 20 -5.954 -4.774 -7.307 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.959 -7.418 -6.456 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.862 -6.193 -5.587 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.847 -8.187 -7.618 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.586 -7.701 -6.105 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -9.433 -6.696 -8.488 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.494 -5.740 -7.020 1.00 0.00 H new ATOM 266 N SER A 21 -4.324 -6.679 -8.237 1.00 0.00 N ATOM 267 CA SER A 21 -3.330 -7.275 -9.120 1.00 0.00 C ATOM 268 C SER A 21 -2.135 -7.789 -8.325 1.00 0.00 C ATOM 269 O SER A 21 -1.669 -7.135 -7.392 1.00 0.00 O ATOM 270 CB SER A 21 -2.865 -6.256 -10.162 1.00 0.00 C ATOM 271 OG SER A 21 -2.755 -4.961 -9.597 1.00 0.00 O ATOM 0 H SER A 21 -4.031 -6.600 -7.263 1.00 0.00 H new ATOM 0 HA SER A 21 -3.794 -8.119 -9.630 1.00 0.00 H new ATOM 0 HB2 SER A 21 -1.901 -6.562 -10.569 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.569 -6.235 -10.994 1.00 0.00 H new ATOM 0 HG SER A 21 -2.455 -4.329 -10.283 1.00 0.00 H new ATOM 277 N GLY A 22 -1.643 -8.965 -8.701 1.00 0.00 N ATOM 278 CA GLY A 22 -0.506 -9.547 -8.013 1.00 0.00 C ATOM 279 C GLY A 22 0.712 -8.644 -8.038 1.00 0.00 C ATOM 280 O GLY A 22 1.554 -8.701 -7.144 1.00 0.00 O ATOM 0 H GLY A 22 -2.011 -9.525 -9.470 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.779 -9.755 -6.978 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -0.256 -10.502 -8.475 1.00 0.00 H new ATOM 284 N GLU A 23 0.807 -7.810 -9.069 1.00 0.00 N ATOM 285 CA GLU A 23 1.922 -6.895 -9.217 1.00 0.00 C ATOM 286 C GLU A 23 2.111 -6.052 -7.959 1.00 0.00 C ATOM 287 O GLU A 23 3.234 -5.842 -7.502 1.00 0.00 O ATOM 288 CB GLU A 23 1.675 -5.990 -10.420 1.00 0.00 C ATOM 289 CG GLU A 23 2.948 -5.465 -11.039 1.00 0.00 C ATOM 290 CD GLU A 23 2.791 -4.070 -11.613 1.00 0.00 C ATOM 291 OE1 GLU A 23 2.667 -3.113 -10.821 1.00 0.00 O ATOM 292 OE2 GLU A 23 2.793 -3.936 -12.855 1.00 0.00 O ATOM 0 H GLU A 23 0.116 -7.753 -9.817 1.00 0.00 H new ATOM 0 HA GLU A 23 2.832 -7.475 -9.372 1.00 0.00 H new ATOM 0 HB2 GLU A 23 1.113 -6.542 -11.173 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.054 -5.149 -10.112 1.00 0.00 H new ATOM 0 HG2 GLU A 23 3.736 -5.456 -10.286 1.00 0.00 H new ATOM 0 HG3 GLU A 23 3.269 -6.144 -11.829 1.00 0.00 H new ATOM 299 N CYS A 24 1.002 -5.568 -7.408 1.00 0.00 N ATOM 300 CA CYS A 24 1.040 -4.744 -6.208 1.00 0.00 C ATOM 301 C CYS A 24 1.763 -5.455 -5.067 1.00 0.00 C ATOM 302 O CYS A 24 2.275 -4.814 -4.150 1.00 0.00 O ATOM 303 CB CYS A 24 -0.379 -4.364 -5.774 1.00 0.00 C ATOM 304 SG CYS A 24 -0.441 -3.204 -4.369 1.00 0.00 S ATOM 0 H CYS A 24 0.065 -5.734 -7.775 1.00 0.00 H new ATOM 0 HA CYS A 24 1.594 -3.837 -6.447 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.900 -3.919 -6.622 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.921 -5.271 -5.507 1.00 0.00 H new ATOM 309 N CYS A 25 1.802 -6.781 -5.131 1.00 0.00 N ATOM 310 CA CYS A 25 2.466 -7.575 -4.103 1.00 0.00 C ATOM 311 C CYS A 25 3.978 -7.553 -4.293 1.00 0.00 C ATOM 312 O CYS A 25 4.732 -7.368 -3.338 1.00 0.00 O ATOM 313 CB CYS A 25 1.960 -9.019 -4.132 1.00 0.00 C ATOM 314 SG CYS A 25 0.215 -9.209 -3.643 1.00 0.00 S ATOM 0 H CYS A 25 1.383 -7.329 -5.882 1.00 0.00 H new ATOM 0 HA CYS A 25 2.230 -7.135 -3.134 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.089 -9.417 -5.138 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.579 -9.623 -3.469 1.00 0.00 H new ATOM 319 N GLY A 26 4.414 -7.743 -5.534 1.00 0.00 N ATOM 320 CA GLY A 26 5.834 -7.742 -5.830 1.00 0.00 C ATOM 321 C GLY A 26 6.440 -6.354 -5.771 1.00 0.00 C ATOM 322 O GLY A 26 7.589 -6.189 -5.362 1.00 0.00 O ATOM 0 H GLY A 26 3.809 -7.898 -6.340 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.350 -8.390 -5.121 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.995 -8.163 -6.822 1.00 0.00 H new ATOM 326 N ASN A 27 5.669 -5.352 -6.185 1.00 0.00 N ATOM 327 CA ASN A 27 6.139 -3.979 -6.180 1.00 0.00 C ATOM 328 C ASN A 27 6.448 -3.517 -4.767 1.00 0.00 C ATOM 329 O ASN A 27 7.580 -3.151 -4.449 1.00 0.00 O ATOM 330 CB ASN A 27 5.098 -3.058 -6.818 1.00 0.00 C ATOM 331 CG ASN A 27 4.931 -3.316 -8.302 1.00 0.00 C ATOM 332 OD1 ASN A 27 3.884 -3.787 -8.748 1.00 0.00 O ATOM 333 ND2 ASN A 27 5.965 -3.009 -9.076 1.00 0.00 N ATOM 0 H ASN A 27 4.716 -5.470 -6.528 1.00 0.00 H new ATOM 0 HA ASN A 27 7.058 -3.934 -6.765 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.139 -3.196 -6.318 1.00 0.00 H new ATOM 0 HB3 ASN A 27 5.392 -2.020 -6.663 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.911 -3.161 -10.083 1.00 0.00 H new ATOM 0 HD22 ASN A 27 6.813 -2.621 -8.664 1.00 0.00 H new ATOM 340 N LEU A 28 5.431 -3.542 -3.927 1.00 0.00 N ATOM 341 CA LEU A 28 5.572 -3.131 -2.538 1.00 0.00 C ATOM 342 C LEU A 28 6.697 -3.905 -1.859 1.00 0.00 C ATOM 343 O LEU A 28 7.364 -3.396 -0.959 1.00 0.00 O ATOM 344 CB LEU A 28 4.253 -3.324 -1.785 1.00 0.00 C ATOM 345 CG LEU A 28 4.012 -4.735 -1.259 1.00 0.00 C ATOM 346 CD1 LEU A 28 4.626 -4.897 0.121 1.00 0.00 C ATOM 347 CD2 LEU A 28 2.523 -5.048 -1.227 1.00 0.00 C ATOM 0 H LEU A 28 4.491 -3.844 -4.182 1.00 0.00 H new ATOM 0 HA LEU A 28 5.827 -2.072 -2.518 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.227 -2.630 -0.945 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.431 -3.054 -2.448 1.00 0.00 H new ATOM 0 HG LEU A 28 4.493 -5.443 -1.934 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.446 -5.909 0.483 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.700 -4.718 0.065 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.174 -4.181 0.807 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.372 -6.059 -0.849 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.016 -4.337 -0.575 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.114 -4.972 -2.234 1.00 0.00 H new ATOM 359 N ARG A 29 6.895 -5.140 -2.301 1.00 0.00 N ATOM 360 CA ARG A 29 7.929 -5.997 -1.752 1.00 0.00 C ATOM 361 C ARG A 29 9.301 -5.379 -1.923 1.00 0.00 C ATOM 362 O ARG A 29 10.094 -5.323 -0.983 1.00 0.00 O ATOM 363 CB ARG A 29 7.882 -7.373 -2.423 1.00 0.00 C ATOM 364 CG ARG A 29 7.301 -8.477 -1.553 1.00 0.00 C ATOM 365 CD ARG A 29 6.078 -8.016 -0.775 1.00 0.00 C ATOM 366 NE ARG A 29 6.338 -7.949 0.661 1.00 0.00 N ATOM 367 CZ ARG A 29 6.594 -9.013 1.418 1.00 0.00 C ATOM 368 NH1 ARG A 29 6.627 -10.226 0.880 1.00 0.00 N ATOM 369 NH2 ARG A 29 6.818 -8.865 2.716 1.00 0.00 N ATOM 0 H ARG A 29 6.346 -5.570 -3.045 1.00 0.00 H new ATOM 0 HA ARG A 29 7.742 -6.112 -0.684 1.00 0.00 H new ATOM 0 HB2 ARG A 29 7.292 -7.298 -3.336 1.00 0.00 H new ATOM 0 HB3 ARG A 29 8.893 -7.654 -2.719 1.00 0.00 H new ATOM 0 HG2 ARG A 29 7.031 -9.326 -2.180 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.063 -8.825 -0.855 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.768 -7.034 -1.134 1.00 0.00 H new ATOM 0 HD3 ARG A 29 5.250 -8.700 -0.962 1.00 0.00 H new ATOM 0 HE ARG A 29 6.322 -7.033 1.110 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.456 -10.346 -0.118 1.00 0.00 H new ATOM 0 HH12 ARG A 29 6.824 -11.038 1.465 1.00 0.00 H new ATOM 0 HH21 ARG A 29 6.794 -7.935 3.135 1.00 0.00 H new ATOM 0 HH22 ARG A 29 7.014 -9.681 3.296 1.00 0.00 H new ATOM 383 N ALA A 30 9.572 -4.906 -3.125 1.00 0.00 N ATOM 384 CA ALA A 30 10.848 -4.277 -3.423 1.00 0.00 C ATOM 385 C ALA A 30 11.177 -3.215 -2.382 1.00 0.00 C ATOM 386 O ALA A 30 12.343 -2.903 -2.139 1.00 0.00 O ATOM 387 CB ALA A 30 10.828 -3.670 -4.818 1.00 0.00 C ATOM 0 H ALA A 30 8.925 -4.945 -3.913 1.00 0.00 H new ATOM 0 HA ALA A 30 11.625 -5.041 -3.390 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.791 -3.203 -5.025 1.00 0.00 H new ATOM 0 HB2 ALA A 30 10.638 -4.453 -5.553 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.040 -2.919 -4.877 1.00 0.00 H new ATOM 393 N GLN A 31 10.134 -2.670 -1.764 1.00 0.00 N ATOM 394 CA GLN A 31 10.298 -1.651 -0.739 1.00 0.00 C ATOM 395 C GLN A 31 10.632 -2.283 0.605 1.00 0.00 C ATOM 396 O GLN A 31 11.764 -2.197 1.080 1.00 0.00 O ATOM 397 CB GLN A 31 9.033 -0.793 -0.621 1.00 0.00 C ATOM 398 CG GLN A 31 8.322 -0.566 -1.945 1.00 0.00 C ATOM 399 CD GLN A 31 7.973 0.890 -2.171 1.00 0.00 C ATOM 400 OE1 GLN A 31 6.925 1.365 -1.732 1.00 0.00 O ATOM 401 NE2 GLN A 31 8.853 1.609 -2.856 1.00 0.00 N ATOM 0 H GLN A 31 9.164 -2.920 -1.958 1.00 0.00 H new ATOM 0 HA GLN A 31 11.128 -1.009 -1.034 1.00 0.00 H new ATOM 0 HB2 GLN A 31 8.343 -1.272 0.074 1.00 0.00 H new ATOM 0 HB3 GLN A 31 9.299 0.173 -0.191 1.00 0.00 H new ATOM 0 HG2 GLN A 31 8.957 -0.915 -2.760 1.00 0.00 H new ATOM 0 HG3 GLN A 31 7.411 -1.164 -1.972 1.00 0.00 H new ATOM 0 HE21 GLN A 31 9.709 1.174 -3.201 1.00 0.00 H new ATOM 0 HE22 GLN A 31 8.674 2.597 -3.037 1.00 0.00 H new ATOM 410 N GLN A 32 9.632 -2.917 1.217 1.00 0.00 N ATOM 411 CA GLN A 32 9.805 -3.564 2.513 1.00 0.00 C ATOM 412 C GLN A 32 10.526 -2.652 3.505 1.00 0.00 C ATOM 413 O GLN A 32 11.093 -3.118 4.493 1.00 0.00 O ATOM 414 CB GLN A 32 10.577 -4.865 2.344 1.00 0.00 C ATOM 415 CG GLN A 32 10.016 -6.012 3.168 1.00 0.00 C ATOM 416 CD GLN A 32 9.690 -7.229 2.326 1.00 0.00 C ATOM 417 OE1 GLN A 32 8.891 -7.030 1.285 1.00 0.00 O flip ATOM 418 NE2 GLN A 32 10.151 -8.336 2.608 1.00 0.00 N flip ATOM 0 H GLN A 32 8.691 -2.995 0.832 1.00 0.00 H new ATOM 0 HA GLN A 32 8.815 -3.778 2.916 1.00 0.00 H new ATOM 0 HB2 GLN A 32 10.572 -5.147 1.291 1.00 0.00 H new ATOM 0 HB3 GLN A 32 11.617 -4.701 2.625 1.00 0.00 H new ATOM 0 HG2 GLN A 32 10.737 -6.289 3.937 1.00 0.00 H new ATOM 0 HG3 GLN A 32 9.115 -5.678 3.682 1.00 0.00 H new ATOM 0 HE21 GLN A 32 10.762 -8.443 3.418 1.00 0.00 H new ATOM 0 HE22 GLN A 32 9.922 -9.146 2.031 1.00 0.00 H new ATOM 427 N GLY A 33 10.498 -1.352 3.233 1.00 0.00 N ATOM 428 CA GLY A 33 11.148 -0.394 4.106 1.00 0.00 C ATOM 429 C GLY A 33 10.388 0.914 4.187 1.00 0.00 C ATOM 430 O GLY A 33 9.644 1.149 5.140 1.00 0.00 O ATOM 0 H GLY A 33 10.035 -0.944 2.421 1.00 0.00 H new ATOM 0 HA2 GLY A 33 11.242 -0.820 5.105 1.00 0.00 H new ATOM 0 HA3 GLY A 33 12.159 -0.203 3.745 1.00 0.00 H new ATOM 434 N CYS A 34 10.570 1.767 3.184 1.00 0.00 N ATOM 435 CA CYS A 34 9.893 3.053 3.144 1.00 0.00 C ATOM 436 C CYS A 34 8.385 2.859 3.152 1.00 0.00 C ATOM 437 O CYS A 34 7.642 3.634 3.753 1.00 0.00 O ATOM 438 CB CYS A 34 10.305 3.832 1.904 1.00 0.00 C ATOM 439 SG CYS A 34 10.161 5.642 2.056 1.00 0.00 S ATOM 0 H CYS A 34 11.182 1.588 2.388 1.00 0.00 H new ATOM 0 HA CYS A 34 10.182 3.619 4.030 1.00 0.00 H new ATOM 0 HB2 CYS A 34 11.338 3.583 1.662 1.00 0.00 H new ATOM 0 HB3 CYS A 34 9.693 3.502 1.065 1.00 0.00 H new ATOM 0 HG CYS A 34 10.290 5.984 3.303 1.00 0.00 H new ATOM 444 N PHE A 35 7.952 1.806 2.477 1.00 0.00 N ATOM 445 CA PHE A 35 6.537 1.467 2.384 1.00 0.00 C ATOM 446 C PHE A 35 5.942 1.285 3.772 1.00 0.00 C ATOM 447 O PHE A 35 4.851 1.774 4.067 1.00 0.00 O ATOM 448 CB PHE A 35 6.378 0.206 1.518 1.00 0.00 C ATOM 449 CG PHE A 35 5.397 -0.826 2.014 1.00 0.00 C ATOM 450 CD1 PHE A 35 4.129 -0.468 2.447 1.00 0.00 C ATOM 451 CD2 PHE A 35 5.750 -2.166 2.025 1.00 0.00 C ATOM 452 CE1 PHE A 35 3.236 -1.428 2.886 1.00 0.00 C ATOM 453 CE2 PHE A 35 4.862 -3.129 2.459 1.00 0.00 C ATOM 454 CZ PHE A 35 3.603 -2.761 2.891 1.00 0.00 C ATOM 0 H PHE A 35 8.568 1.163 1.979 1.00 0.00 H new ATOM 0 HA PHE A 35 5.989 2.281 1.908 1.00 0.00 H new ATOM 0 HB2 PHE A 35 6.074 0.514 0.518 1.00 0.00 H new ATOM 0 HB3 PHE A 35 7.355 -0.269 1.422 1.00 0.00 H new ATOM 0 HD1 PHE A 35 3.836 0.571 2.441 1.00 0.00 H new ATOM 0 HD2 PHE A 35 6.733 -2.461 1.689 1.00 0.00 H new ATOM 0 HE1 PHE A 35 2.253 -1.137 3.225 1.00 0.00 H new ATOM 0 HE2 PHE A 35 5.151 -4.170 2.461 1.00 0.00 H new ATOM 0 HZ PHE A 35 2.907 -3.513 3.232 1.00 0.00 H new ATOM 464 N CYS A 36 6.675 0.589 4.618 1.00 0.00 N ATOM 465 CA CYS A 36 6.237 0.345 5.986 1.00 0.00 C ATOM 466 C CYS A 36 6.159 1.657 6.765 1.00 0.00 C ATOM 467 O CYS A 36 5.302 1.825 7.634 1.00 0.00 O ATOM 468 CB CYS A 36 7.190 -0.628 6.687 1.00 0.00 C ATOM 469 SG CYS A 36 6.812 -0.905 8.450 1.00 0.00 S ATOM 0 H CYS A 36 7.580 0.180 4.385 1.00 0.00 H new ATOM 0 HA CYS A 36 5.243 -0.101 5.953 1.00 0.00 H new ATOM 0 HB2 CYS A 36 7.162 -1.585 6.166 1.00 0.00 H new ATOM 0 HB3 CYS A 36 8.208 -0.248 6.601 1.00 0.00 H new ATOM 474 N GLN A 37 7.062 2.582 6.451 1.00 0.00 N ATOM 475 CA GLN A 37 7.103 3.874 7.120 1.00 0.00 C ATOM 476 C GLN A 37 5.791 4.628 6.952 1.00 0.00 C ATOM 477 O GLN A 37 5.354 5.347 7.851 1.00 0.00 O ATOM 478 CB GLN A 37 8.254 4.722 6.578 1.00 0.00 C ATOM 479 CG GLN A 37 9.619 4.073 6.728 1.00 0.00 C ATOM 480 CD GLN A 37 10.740 4.957 6.218 1.00 0.00 C ATOM 481 OE1 GLN A 37 10.558 5.510 5.024 1.00 0.00 O flip ATOM 482 NE2 GLN A 37 11.756 5.140 6.888 1.00 0.00 N flip ATOM 0 H GLN A 37 7.777 2.458 5.734 1.00 0.00 H new ATOM 0 HA GLN A 37 7.261 3.688 8.182 1.00 0.00 H new ATOM 0 HB2 GLN A 37 8.075 4.929 5.523 1.00 0.00 H new ATOM 0 HB3 GLN A 37 8.260 5.682 7.094 1.00 0.00 H new ATOM 0 HG2 GLN A 37 9.794 3.840 7.778 1.00 0.00 H new ATOM 0 HG3 GLN A 37 9.630 3.128 6.185 1.00 0.00 H new ATOM 0 HE21 GLN A 37 11.852 4.694 7.800 1.00 0.00 H new ATOM 0 HE22 GLN A 37 12.502 5.737 6.531 1.00 0.00 H new ATOM 491 N TYR A 38 5.173 4.462 5.793 1.00 0.00 N ATOM 492 CA TYR A 38 3.911 5.131 5.496 1.00 0.00 C ATOM 493 C TYR A 38 2.805 4.680 6.449 1.00 0.00 C ATOM 494 O TYR A 38 1.760 5.323 6.546 1.00 0.00 O ATOM 495 CB TYR A 38 3.497 4.867 4.047 1.00 0.00 C ATOM 496 CG TYR A 38 4.369 5.574 3.034 1.00 0.00 C ATOM 497 CD1 TYR A 38 4.517 6.955 3.059 1.00 0.00 C ATOM 498 CD2 TYR A 38 5.047 4.860 2.055 1.00 0.00 C ATOM 499 CE1 TYR A 38 5.316 7.604 2.137 1.00 0.00 C ATOM 500 CE2 TYR A 38 5.849 5.501 1.130 1.00 0.00 C ATOM 501 CZ TYR A 38 5.980 6.873 1.175 1.00 0.00 C ATOM 502 OH TYR A 38 6.777 7.515 0.256 1.00 0.00 O ATOM 0 H TYR A 38 5.523 3.870 5.040 1.00 0.00 H new ATOM 0 HA TYR A 38 4.061 6.202 5.635 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.530 3.794 3.857 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.463 5.184 3.909 1.00 0.00 H new ATOM 0 HD1 TYR A 38 3.999 7.531 3.812 1.00 0.00 H new ATOM 0 HD2 TYR A 38 4.946 3.785 2.016 1.00 0.00 H new ATOM 0 HE1 TYR A 38 5.420 8.679 2.170 1.00 0.00 H new ATOM 0 HE2 TYR A 38 6.370 4.930 0.376 1.00 0.00 H new ATOM 0 HH TYR A 38 7.173 6.855 -0.351 1.00 0.00 H new ATOM 512 N ALA A 39 3.039 3.573 7.152 1.00 0.00 N ATOM 513 CA ALA A 39 2.064 3.042 8.095 1.00 0.00 C ATOM 514 C ALA A 39 1.528 4.131 9.018 1.00 0.00 C ATOM 515 O ALA A 39 0.394 4.058 9.491 1.00 0.00 O ATOM 516 CB ALA A 39 2.683 1.916 8.909 1.00 0.00 C ATOM 0 H ALA A 39 3.898 3.027 7.084 1.00 0.00 H new ATOM 0 HA ALA A 39 1.223 2.649 7.523 1.00 0.00 H new ATOM 0 HB1 ALA A 39 1.946 1.526 9.611 1.00 0.00 H new ATOM 0 HB2 ALA A 39 3.005 1.118 8.240 1.00 0.00 H new ATOM 0 HB3 ALA A 39 3.543 2.296 9.460 1.00 0.00 H new ATOM 522 N LYS A 40 2.354 5.137 9.267 1.00 0.00 N ATOM 523 CA LYS A 40 1.972 6.247 10.135 1.00 0.00 C ATOM 524 C LYS A 40 1.988 7.571 9.378 1.00 0.00 C ATOM 525 O LYS A 40 1.253 8.500 9.714 1.00 0.00 O ATOM 526 CB LYS A 40 2.908 6.322 11.344 1.00 0.00 C ATOM 527 CG LYS A 40 2.292 5.779 12.623 1.00 0.00 C ATOM 528 CD LYS A 40 3.357 5.430 13.650 1.00 0.00 C ATOM 529 CE LYS A 40 4.124 4.179 13.253 1.00 0.00 C ATOM 530 NZ LYS A 40 4.783 3.536 14.424 1.00 0.00 N ATOM 0 H LYS A 40 3.295 5.209 8.881 1.00 0.00 H new ATOM 0 HA LYS A 40 0.955 6.066 10.482 1.00 0.00 H new ATOM 0 HB2 LYS A 40 3.818 5.765 11.124 1.00 0.00 H new ATOM 0 HB3 LYS A 40 3.200 7.360 11.503 1.00 0.00 H new ATOM 0 HG2 LYS A 40 1.610 6.519 13.042 1.00 0.00 H new ATOM 0 HG3 LYS A 40 1.700 4.892 12.395 1.00 0.00 H new ATOM 0 HD2 LYS A 40 4.050 6.265 13.756 1.00 0.00 H new ATOM 0 HD3 LYS A 40 2.890 5.278 14.623 1.00 0.00 H new ATOM 0 HE2 LYS A 40 3.443 3.469 12.785 1.00 0.00 H new ATOM 0 HE3 LYS A 40 4.877 4.436 12.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 5.295 2.687 14.111 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 5.452 4.205 14.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 4.062 3.267 15.124 1.00 0.00 H new ATOM 544 N ASP A 41 2.829 7.649 8.356 1.00 0.00 N ATOM 545 CA ASP A 41 2.943 8.857 7.547 1.00 0.00 C ATOM 546 C ASP A 41 1.607 9.198 6.887 1.00 0.00 C ATOM 547 O ASP A 41 1.181 8.518 5.953 1.00 0.00 O ATOM 548 CB ASP A 41 4.019 8.674 6.476 1.00 0.00 C ATOM 549 CG ASP A 41 4.548 9.996 5.957 1.00 0.00 C ATOM 550 OD1 ASP A 41 3.849 11.019 6.116 1.00 0.00 O ATOM 551 OD2 ASP A 41 5.662 10.009 5.391 1.00 0.00 O ATOM 0 H ASP A 41 3.444 6.889 8.066 1.00 0.00 H new ATOM 0 HA ASP A 41 3.225 9.681 8.203 1.00 0.00 H new ATOM 0 HB2 ASP A 41 4.843 8.093 6.889 1.00 0.00 H new ATOM 0 HB3 ASP A 41 3.608 8.099 5.646 1.00 0.00 H new ATOM 556 N PRO A 42 0.921 10.256 7.362 1.00 0.00 N ATOM 557 CA PRO A 42 -0.369 10.677 6.816 1.00 0.00 C ATOM 558 C PRO A 42 -0.227 11.535 5.559 1.00 0.00 C ATOM 559 O PRO A 42 -0.981 12.489 5.364 1.00 0.00 O ATOM 560 CB PRO A 42 -0.997 11.502 7.952 1.00 0.00 C ATOM 561 CG PRO A 42 0.012 11.536 9.061 1.00 0.00 C ATOM 562 CD PRO A 42 1.329 11.123 8.468 1.00 0.00 C ATOM 0 HA PRO A 42 -0.969 9.820 6.510 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -1.235 12.510 7.613 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -1.930 11.050 8.290 1.00 0.00 H new ATOM 0 HG2 PRO A 42 0.079 12.535 9.491 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -0.277 10.861 9.866 1.00 0.00 H new ATOM 0 HD2 PRO A 42 1.904 11.981 8.120 1.00 0.00 H new ATOM 0 HD3 PRO A 42 1.951 10.594 9.190 1.00 0.00 H new ATOM 570 N THR A 43 0.736 11.194 4.709 1.00 0.00 N ATOM 571 CA THR A 43 0.963 11.937 3.476 1.00 0.00 C ATOM 572 C THR A 43 -0.203 11.752 2.512 1.00 0.00 C ATOM 573 O THR A 43 -0.605 12.687 1.819 1.00 0.00 O ATOM 574 CB THR A 43 2.266 11.487 2.812 1.00 0.00 C ATOM 575 OG1 THR A 43 2.351 10.072 2.777 1.00 0.00 O ATOM 576 CG2 THR A 43 3.504 12.010 3.509 1.00 0.00 C ATOM 0 H THR A 43 1.371 10.409 4.852 1.00 0.00 H new ATOM 0 HA THR A 43 1.042 12.995 3.728 1.00 0.00 H new ATOM 0 HB THR A 43 2.236 11.902 1.805 1.00 0.00 H new ATOM 0 HG1 THR A 43 1.760 9.726 2.076 1.00 0.00 H new ATOM 0 HG21 THR A 43 4.393 11.654 2.988 1.00 0.00 H new ATOM 0 HG22 THR A 43 3.492 13.100 3.503 1.00 0.00 H new ATOM 0 HG23 THR A 43 3.520 11.653 4.539 1.00 0.00 H new ATOM 584 N TYR A 44 -0.744 10.538 2.474 1.00 0.00 N ATOM 585 CA TYR A 44 -1.866 10.227 1.597 1.00 0.00 C ATOM 586 C TYR A 44 -3.184 10.287 2.363 1.00 0.00 C ATOM 587 O TYR A 44 -4.106 11.006 1.977 1.00 0.00 O ATOM 588 CB TYR A 44 -1.687 8.841 0.975 1.00 0.00 C ATOM 589 CG TYR A 44 -0.285 8.577 0.472 1.00 0.00 C ATOM 590 CD1 TYR A 44 0.135 9.062 -0.761 1.00 0.00 C ATOM 591 CD2 TYR A 44 0.619 7.843 1.230 1.00 0.00 C ATOM 592 CE1 TYR A 44 1.415 8.822 -1.223 1.00 0.00 C ATOM 593 CE2 TYR A 44 1.901 7.599 0.775 1.00 0.00 C ATOM 594 CZ TYR A 44 2.294 8.091 -0.452 1.00 0.00 C ATOM 595 OH TYR A 44 3.569 7.850 -0.909 1.00 0.00 O ATOM 0 H TYR A 44 -0.423 9.753 3.041 1.00 0.00 H new ATOM 0 HA TYR A 44 -1.892 10.972 0.802 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -1.947 8.084 1.715 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -2.387 8.731 0.147 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -0.550 9.636 -1.368 1.00 0.00 H new ATOM 0 HD2 TYR A 44 0.315 7.456 2.191 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.726 9.205 -2.184 1.00 0.00 H new ATOM 0 HE2 TYR A 44 2.591 7.026 1.377 1.00 0.00 H new ATOM 0 HH TYR A 44 4.152 7.631 -0.152 1.00 0.00 H new ATOM 605 N GLY A 45 -3.265 9.528 3.451 1.00 0.00 N ATOM 606 CA GLY A 45 -4.473 9.509 4.255 1.00 0.00 C ATOM 607 C GLY A 45 -5.521 8.560 3.710 1.00 0.00 C ATOM 608 O GLY A 45 -5.977 7.658 4.413 1.00 0.00 O ATOM 0 H GLY A 45 -2.515 8.925 3.790 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -4.221 9.219 5.275 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -4.889 10.515 4.303 1.00 0.00 H new ATOM 612 N GLN A 46 -5.906 8.764 2.455 1.00 0.00 N ATOM 613 CA GLN A 46 -6.907 7.923 1.816 1.00 0.00 C ATOM 614 C GLN A 46 -6.322 6.568 1.426 1.00 0.00 C ATOM 615 O GLN A 46 -7.055 5.599 1.235 1.00 0.00 O ATOM 616 CB GLN A 46 -7.476 8.621 0.579 1.00 0.00 C ATOM 617 CG GLN A 46 -8.115 9.966 0.881 1.00 0.00 C ATOM 618 CD GLN A 46 -8.331 10.801 -0.366 1.00 0.00 C ATOM 619 OE1 GLN A 46 -9.464 11.007 -0.801 1.00 0.00 O ATOM 620 NE2 GLN A 46 -7.241 11.286 -0.949 1.00 0.00 N ATOM 0 H GLN A 46 -5.538 9.507 1.860 1.00 0.00 H new ATOM 0 HA GLN A 46 -7.710 7.755 2.534 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -6.676 8.763 -0.148 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -8.218 7.972 0.114 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -9.072 9.806 1.377 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -7.483 10.516 1.578 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -6.321 11.090 -0.554 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -7.323 11.854 -1.792 1.00 0.00 H new ATOM 629 N TYR A 47 -4.999 6.509 1.305 1.00 0.00 N ATOM 630 CA TYR A 47 -4.319 5.274 0.934 1.00 0.00 C ATOM 631 C TYR A 47 -4.170 4.344 2.132 1.00 0.00 C ATOM 632 O TYR A 47 -4.532 3.169 2.067 1.00 0.00 O ATOM 633 CB TYR A 47 -2.950 5.584 0.348 1.00 0.00 C ATOM 634 CG TYR A 47 -2.431 4.519 -0.591 1.00 0.00 C ATOM 635 CD1 TYR A 47 -2.020 3.283 -0.110 1.00 0.00 C ATOM 636 CD2 TYR A 47 -2.348 4.753 -1.957 1.00 0.00 C ATOM 637 CE1 TYR A 47 -1.542 2.308 -0.964 1.00 0.00 C ATOM 638 CE2 TYR A 47 -1.871 3.784 -2.819 1.00 0.00 C ATOM 639 CZ TYR A 47 -1.469 2.564 -2.317 1.00 0.00 C ATOM 640 OH TYR A 47 -0.993 1.596 -3.172 1.00 0.00 O ATOM 0 H TYR A 47 -4.377 7.303 1.459 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.927 4.769 0.184 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -3.001 6.533 -0.186 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.238 5.715 1.163 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.075 3.080 0.949 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -2.661 5.708 -2.352 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -1.227 1.351 -0.574 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.813 3.981 -3.879 1.00 0.00 H new ATOM 0 HH TYR A 47 -0.562 2.023 -3.942 1.00 0.00 H new ATOM 650 N ILE A 48 -3.630 4.873 3.224 1.00 0.00 N ATOM 651 CA ILE A 48 -3.429 4.086 4.433 1.00 0.00 C ATOM 652 C ILE A 48 -4.760 3.650 5.034 1.00 0.00 C ATOM 653 O ILE A 48 -5.021 2.456 5.179 1.00 0.00 O ATOM 654 CB ILE A 48 -2.621 4.869 5.488 1.00 0.00 C ATOM 655 CG1 ILE A 48 -1.282 5.318 4.900 1.00 0.00 C ATOM 656 CG2 ILE A 48 -2.399 4.022 6.736 1.00 0.00 C ATOM 657 CD1 ILE A 48 -0.360 4.170 4.550 1.00 0.00 C ATOM 0 H ILE A 48 -3.324 5.843 3.296 1.00 0.00 H new ATOM 0 HA ILE A 48 -2.863 3.201 4.144 1.00 0.00 H new ATOM 0 HB ILE A 48 -3.191 5.752 5.775 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -1.468 5.910 4.004 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -0.781 5.971 5.615 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -1.827 4.594 7.467 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -3.362 3.746 7.165 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -1.848 3.120 6.470 1.00 0.00 H new ATOM 0 HD11 ILE A 48 0.570 4.563 4.139 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -0.144 3.590 5.447 1.00 0.00 H new ATOM 0 HD13 ILE A 48 -0.841 3.529 3.811 1.00 0.00 H new ATOM 669 N ARG A 49 -5.601 4.617 5.380 1.00 0.00 N ATOM 670 CA ARG A 49 -6.904 4.316 5.963 1.00 0.00 C ATOM 671 C ARG A 49 -7.922 3.937 4.893 1.00 0.00 C ATOM 672 O ARG A 49 -9.119 4.184 5.044 1.00 0.00 O ATOM 673 CB ARG A 49 -7.414 5.505 6.778 1.00 0.00 C ATOM 674 CG ARG A 49 -6.467 5.934 7.887 1.00 0.00 C ATOM 675 CD ARG A 49 -7.026 7.108 8.674 1.00 0.00 C ATOM 676 NE ARG A 49 -6.580 7.097 10.066 1.00 0.00 N ATOM 677 CZ ARG A 49 -7.110 6.320 11.008 1.00 0.00 C ATOM 678 NH1 ARG A 49 -8.104 5.491 10.713 1.00 0.00 N ATOM 679 NH2 ARG A 49 -6.645 6.372 12.249 1.00 0.00 N ATOM 0 H ARG A 49 -5.406 5.612 5.268 1.00 0.00 H new ATOM 0 HA ARG A 49 -6.778 3.459 6.625 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -7.582 6.349 6.108 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -8.379 5.248 7.215 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -6.289 5.095 8.560 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -5.503 6.208 7.458 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -6.717 8.041 8.202 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -8.115 7.080 8.642 1.00 0.00 H new ATOM 0 HE ARG A 49 -5.818 7.721 10.331 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -8.466 5.447 9.760 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -8.506 4.898 11.439 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -5.882 7.007 12.481 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -7.051 5.777 12.971 1.00 0.00 H new ATOM 693 N SER A 50 -7.441 3.328 3.818 1.00 0.00 N ATOM 694 CA SER A 50 -8.304 2.904 2.727 1.00 0.00 C ATOM 695 C SER A 50 -8.988 1.580 3.057 1.00 0.00 C ATOM 696 O SER A 50 -8.420 0.736 3.750 1.00 0.00 O ATOM 697 CB SER A 50 -7.500 2.768 1.446 1.00 0.00 C ATOM 698 OG SER A 50 -8.289 3.071 0.309 1.00 0.00 O ATOM 0 H SER A 50 -6.453 3.116 3.679 1.00 0.00 H new ATOM 0 HA SER A 50 -9.074 3.663 2.587 1.00 0.00 H new ATOM 0 HB2 SER A 50 -6.639 3.435 1.482 1.00 0.00 H new ATOM 0 HB3 SER A 50 -7.113 1.752 1.363 1.00 0.00 H new ATOM 0 HG SER A 50 -8.218 4.027 0.107 1.00 0.00 H new ATOM 704 N PRO A 51 -10.221 1.378 2.565 1.00 0.00 N ATOM 705 CA PRO A 51 -10.976 0.149 2.812 1.00 0.00 C ATOM 706 C PRO A 51 -10.548 -0.998 1.901 1.00 0.00 C ATOM 707 O PRO A 51 -10.433 -2.143 2.340 1.00 0.00 O ATOM 708 CB PRO A 51 -12.411 0.567 2.504 1.00 0.00 C ATOM 709 CG PRO A 51 -12.276 1.614 1.451 1.00 0.00 C ATOM 710 CD PRO A 51 -10.978 2.331 1.729 1.00 0.00 C ATOM 0 HA PRO A 51 -10.826 -0.229 3.823 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -13.003 -0.277 2.151 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -12.910 0.958 3.391 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -12.268 1.167 0.457 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -13.117 2.307 1.482 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -10.445 2.565 0.807 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -11.145 3.274 2.249 1.00 0.00 H new ATOM 718 N HIS A 52 -10.327 -0.686 0.627 1.00 0.00 N ATOM 719 CA HIS A 52 -9.928 -1.693 -0.353 1.00 0.00 C ATOM 720 C HIS A 52 -8.438 -2.006 -0.270 1.00 0.00 C ATOM 721 O HIS A 52 -8.012 -3.120 -0.573 1.00 0.00 O ATOM 722 CB HIS A 52 -10.282 -1.227 -1.767 1.00 0.00 C ATOM 723 CG HIS A 52 -11.605 -0.530 -1.858 1.00 0.00 C ATOM 724 ND1 HIS A 52 -12.809 -1.166 -1.636 1.00 0.00 N ATOM 725 CD2 HIS A 52 -11.910 0.758 -2.147 1.00 0.00 C ATOM 726 CE1 HIS A 52 -13.796 -0.300 -1.785 1.00 0.00 C ATOM 727 NE2 HIS A 52 -13.277 0.874 -2.094 1.00 0.00 N ATOM 0 H HIS A 52 -10.417 0.257 0.248 1.00 0.00 H new ATOM 0 HA HIS A 52 -10.476 -2.607 -0.123 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -9.502 -0.555 -2.124 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -10.289 -2.090 -2.433 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -11.209 1.547 -2.376 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -14.848 -0.516 -1.673 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -13.806 1.729 -2.266 1.00 0.00 H new ATOM 736 N ALA A 53 -7.651 -1.018 0.128 1.00 0.00 N ATOM 737 CA ALA A 53 -6.210 -1.186 0.237 1.00 0.00 C ATOM 738 C ALA A 53 -5.852 -2.296 1.209 1.00 0.00 C ATOM 739 O ALA A 53 -5.128 -3.232 0.871 1.00 0.00 O ATOM 740 CB ALA A 53 -5.550 0.117 0.657 1.00 0.00 C ATOM 0 H ALA A 53 -7.987 -0.089 0.381 1.00 0.00 H new ATOM 0 HA ALA A 53 -5.835 -1.469 -0.747 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -4.472 -0.029 0.733 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -5.760 0.887 -0.085 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -5.943 0.429 1.625 1.00 0.00 H new ATOM 746 N ARG A 54 -6.364 -2.176 2.420 1.00 0.00 N ATOM 747 CA ARG A 54 -6.108 -3.155 3.467 1.00 0.00 C ATOM 748 C ARG A 54 -6.479 -4.557 3.008 1.00 0.00 C ATOM 749 O ARG A 54 -5.817 -5.535 3.357 1.00 0.00 O ATOM 750 CB ARG A 54 -6.885 -2.796 4.735 1.00 0.00 C ATOM 751 CG ARG A 54 -6.101 -1.924 5.702 1.00 0.00 C ATOM 752 CD ARG A 54 -6.979 -0.849 6.322 1.00 0.00 C ATOM 753 NE ARG A 54 -8.208 -1.402 6.885 1.00 0.00 N ATOM 754 CZ ARG A 54 -8.980 -0.757 7.757 1.00 0.00 C ATOM 755 NH1 ARG A 54 -8.654 0.462 8.168 1.00 0.00 N ATOM 756 NH2 ARG A 54 -10.081 -1.333 8.220 1.00 0.00 N ATOM 0 H ARG A 54 -6.965 -1.404 2.707 1.00 0.00 H new ATOM 0 HA ARG A 54 -5.041 -3.138 3.688 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -7.803 -2.279 4.455 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -7.179 -3.714 5.243 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -5.674 -2.545 6.489 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -5.267 -1.457 5.178 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -6.422 -0.333 7.104 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -7.230 -0.105 5.566 1.00 0.00 H new ATOM 0 HE ARG A 54 -8.491 -2.337 6.593 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -7.808 0.910 7.816 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -9.249 0.951 8.836 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -10.336 -2.270 7.908 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -10.673 -0.839 8.888 1.00 0.00 H new ATOM 770 N ASP A 55 -7.538 -4.643 2.221 1.00 0.00 N ATOM 771 CA ASP A 55 -8.000 -5.922 1.705 1.00 0.00 C ATOM 772 C ASP A 55 -7.008 -6.481 0.700 1.00 0.00 C ATOM 773 O ASP A 55 -6.705 -7.673 0.702 1.00 0.00 O ATOM 774 CB ASP A 55 -9.371 -5.777 1.062 1.00 0.00 C ATOM 775 CG ASP A 55 -10.152 -7.077 1.064 1.00 0.00 C ATOM 776 OD1 ASP A 55 -10.884 -7.328 2.044 1.00 0.00 O ATOM 777 OD2 ASP A 55 -10.031 -7.843 0.085 1.00 0.00 O ATOM 0 H ASP A 55 -8.095 -3.842 1.925 1.00 0.00 H new ATOM 0 HA ASP A 55 -8.080 -6.617 2.541 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -9.940 -5.014 1.594 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -9.253 -5.429 0.036 1.00 0.00 H new ATOM 782 N THR A 56 -6.503 -5.604 -0.150 1.00 0.00 N ATOM 783 CA THR A 56 -5.539 -5.986 -1.162 1.00 0.00 C ATOM 784 C THR A 56 -4.276 -6.545 -0.522 1.00 0.00 C ATOM 785 O THR A 56 -3.812 -7.628 -0.881 1.00 0.00 O ATOM 786 CB THR A 56 -5.196 -4.794 -2.041 1.00 0.00 C ATOM 787 OG1 THR A 56 -6.316 -3.939 -2.191 1.00 0.00 O ATOM 788 CG2 THR A 56 -4.722 -5.182 -3.425 1.00 0.00 C ATOM 0 H THR A 56 -6.749 -4.614 -0.157 1.00 0.00 H new ATOM 0 HA THR A 56 -5.985 -6.765 -1.781 1.00 0.00 H new ATOM 0 HB THR A 56 -4.380 -4.286 -1.527 1.00 0.00 H new ATOM 0 HG1 THR A 56 -6.436 -3.410 -1.375 1.00 0.00 H new ATOM 0 HG21 THR A 56 -4.495 -4.283 -3.997 1.00 0.00 H new ATOM 0 HG22 THR A 56 -3.825 -5.796 -3.344 1.00 0.00 H new ATOM 0 HG23 THR A 56 -5.504 -5.747 -3.932 1.00 0.00 H new ATOM 796 N LEU A 57 -3.724 -5.803 0.433 1.00 0.00 N ATOM 797 CA LEU A 57 -2.521 -6.226 1.124 1.00 0.00 C ATOM 798 C LEU A 57 -2.769 -7.513 1.891 1.00 0.00 C ATOM 799 O LEU A 57 -1.978 -8.454 1.830 1.00 0.00 O ATOM 800 CB LEU A 57 -2.040 -5.131 2.071 1.00 0.00 C ATOM 801 CG LEU A 57 -0.854 -4.312 1.561 1.00 0.00 C ATOM 802 CD1 LEU A 57 -1.239 -2.849 1.402 1.00 0.00 C ATOM 803 CD2 LEU A 57 0.338 -4.452 2.497 1.00 0.00 C ATOM 0 H LEU A 57 -4.095 -4.905 0.743 1.00 0.00 H new ATOM 0 HA LEU A 57 -1.746 -6.411 0.381 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.870 -4.454 2.272 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -1.765 -5.588 3.021 1.00 0.00 H new ATOM 0 HG LEU A 57 -0.569 -4.699 0.583 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -0.381 -2.284 1.038 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -2.058 -2.764 0.688 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -1.554 -2.449 2.366 1.00 0.00 H new ATOM 0 HD21 LEU A 57 1.171 -3.862 2.116 1.00 0.00 H new ATOM 0 HD22 LEU A 57 0.065 -4.095 3.490 1.00 0.00 H new ATOM 0 HD23 LEU A 57 0.633 -5.500 2.556 1.00 0.00 H new ATOM 815 N THR A 58 -3.877 -7.540 2.611 1.00 0.00 N ATOM 816 CA THR A 58 -4.249 -8.702 3.396 1.00 0.00 C ATOM 817 C THR A 58 -4.466 -9.910 2.499 1.00 0.00 C ATOM 818 O THR A 58 -4.023 -11.014 2.815 1.00 0.00 O ATOM 819 CB THR A 58 -5.510 -8.417 4.214 1.00 0.00 C ATOM 820 OG1 THR A 58 -5.320 -7.290 5.052 1.00 0.00 O ATOM 821 CG2 THR A 58 -5.929 -9.576 5.092 1.00 0.00 C ATOM 0 H THR A 58 -4.538 -6.765 2.668 1.00 0.00 H new ATOM 0 HA THR A 58 -3.432 -8.924 4.082 1.00 0.00 H new ATOM 0 HB THR A 58 -6.295 -8.236 3.480 1.00 0.00 H new ATOM 0 HG1 THR A 58 -5.784 -6.516 4.669 1.00 0.00 H new ATOM 0 HG21 THR A 58 -6.829 -9.307 5.644 1.00 0.00 H new ATOM 0 HG22 THR A 58 -6.131 -10.448 4.471 1.00 0.00 H new ATOM 0 HG23 THR A 58 -5.128 -9.809 5.794 1.00 0.00 H new ATOM 829 N SER A 59 -5.134 -9.698 1.367 1.00 0.00 N ATOM 830 CA SER A 59 -5.382 -10.775 0.428 1.00 0.00 C ATOM 831 C SER A 59 -4.080 -11.483 0.104 1.00 0.00 C ATOM 832 O SER A 59 -4.025 -12.708 -0.004 1.00 0.00 O ATOM 833 CB SER A 59 -6.013 -10.235 -0.843 1.00 0.00 C ATOM 834 OG SER A 59 -6.716 -11.249 -1.540 1.00 0.00 O ATOM 0 H SER A 59 -5.509 -8.793 1.084 1.00 0.00 H new ATOM 0 HA SER A 59 -6.073 -11.486 0.882 1.00 0.00 H new ATOM 0 HB2 SER A 59 -6.695 -9.421 -0.596 1.00 0.00 H new ATOM 0 HB3 SER A 59 -5.239 -9.818 -1.487 1.00 0.00 H new ATOM 0 HG SER A 59 -7.113 -10.872 -2.353 1.00 0.00 H new ATOM 840 N CYS A 60 -3.032 -10.688 -0.031 1.00 0.00 N ATOM 841 CA CYS A 60 -1.710 -11.199 -0.322 1.00 0.00 C ATOM 842 C CYS A 60 -1.043 -11.714 0.949 1.00 0.00 C ATOM 843 O CYS A 60 -0.289 -12.687 0.914 1.00 0.00 O ATOM 844 CB CYS A 60 -0.858 -10.101 -0.950 1.00 0.00 C ATOM 845 SG CYS A 60 0.263 -10.692 -2.258 1.00 0.00 S ATOM 0 H CYS A 60 -3.077 -9.673 0.058 1.00 0.00 H new ATOM 0 HA CYS A 60 -1.803 -12.028 -1.024 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -1.516 -9.338 -1.366 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -0.268 -9.621 -0.169 1.00 0.00 H new ATOM 850 N GLY A 61 -1.316 -11.048 2.072 1.00 0.00 N ATOM 851 CA GLY A 61 -0.720 -11.453 3.331 1.00 0.00 C ATOM 852 C GLY A 61 0.793 -11.486 3.255 1.00 0.00 C ATOM 853 O GLY A 61 1.423 -12.450 3.688 1.00 0.00 O ATOM 0 H GLY A 61 -1.936 -10.240 2.129 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -1.029 -10.764 4.117 1.00 0.00 H new ATOM 0 HA3 GLY A 61 -1.091 -12.440 3.608 1.00 0.00 H new ATOM 857 N LEU A 62 1.375 -10.430 2.694 1.00 0.00 N ATOM 858 CA LEU A 62 2.824 -10.347 2.552 1.00 0.00 C ATOM 859 C LEU A 62 3.418 -9.293 3.483 1.00 0.00 C ATOM 860 O LEU A 62 4.472 -9.508 4.081 1.00 0.00 O ATOM 861 CB LEU A 62 3.210 -10.041 1.101 1.00 0.00 C ATOM 862 CG LEU A 62 2.483 -8.857 0.460 1.00 0.00 C ATOM 863 CD1 LEU A 62 3.072 -7.539 0.937 1.00 0.00 C ATOM 864 CD2 LEU A 62 2.556 -8.949 -1.056 1.00 0.00 C ATOM 0 H LEU A 62 0.867 -9.623 2.332 1.00 0.00 H new ATOM 0 HA LEU A 62 3.235 -11.317 2.831 1.00 0.00 H new ATOM 0 HB2 LEU A 62 4.283 -9.851 1.061 1.00 0.00 H new ATOM 0 HB3 LEU A 62 3.022 -10.930 0.498 1.00 0.00 H new ATOM 0 HG LEU A 62 1.437 -8.894 0.764 1.00 0.00 H new ATOM 0 HD11 LEU A 62 2.539 -6.712 0.468 1.00 0.00 H new ATOM 0 HD12 LEU A 62 2.973 -7.467 2.020 1.00 0.00 H new ATOM 0 HD13 LEU A 62 4.127 -7.492 0.665 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.034 -8.100 -1.498 1.00 0.00 H new ATOM 0 HD22 LEU A 62 3.599 -8.938 -1.371 1.00 0.00 H new ATOM 0 HD23 LEU A 62 2.087 -9.875 -1.387 1.00 0.00 H new ATOM 876 N ALA A 63 2.743 -8.155 3.601 1.00 0.00 N ATOM 877 CA ALA A 63 3.217 -7.081 4.455 1.00 0.00 C ATOM 878 C ALA A 63 2.064 -6.253 5.009 1.00 0.00 C ATOM 879 O ALA A 63 0.963 -6.250 4.458 1.00 0.00 O ATOM 880 CB ALA A 63 4.190 -6.192 3.696 1.00 0.00 C ATOM 0 H ALA A 63 1.868 -7.956 3.116 1.00 0.00 H new ATOM 0 HA ALA A 63 3.735 -7.534 5.300 1.00 0.00 H new ATOM 0 HB1 ALA A 63 4.537 -5.391 4.349 1.00 0.00 H new ATOM 0 HB2 ALA A 63 5.042 -6.785 3.365 1.00 0.00 H new ATOM 0 HB3 ALA A 63 3.689 -5.761 2.829 1.00 0.00 H new ATOM 886 N VAL A 64 2.330 -5.549 6.104 1.00 0.00 N ATOM 887 CA VAL A 64 1.334 -4.711 6.743 1.00 0.00 C ATOM 888 C VAL A 64 2.004 -3.523 7.441 1.00 0.00 C ATOM 889 O VAL A 64 3.208 -3.545 7.693 1.00 0.00 O ATOM 890 CB VAL A 64 0.487 -5.540 7.742 1.00 0.00 C ATOM 891 CG1 VAL A 64 0.648 -5.052 9.177 1.00 0.00 C ATOM 892 CG2 VAL A 64 -0.979 -5.537 7.330 1.00 0.00 C ATOM 0 H VAL A 64 3.238 -5.546 6.568 1.00 0.00 H new ATOM 0 HA VAL A 64 0.664 -4.320 5.978 1.00 0.00 H new ATOM 0 HB VAL A 64 0.858 -6.564 7.710 1.00 0.00 H new ATOM 0 HG11 VAL A 64 0.036 -5.663 9.840 1.00 0.00 H new ATOM 0 HG12 VAL A 64 1.694 -5.131 9.473 1.00 0.00 H new ATOM 0 HG13 VAL A 64 0.330 -4.012 9.245 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -1.558 -6.124 8.043 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -1.351 -4.513 7.316 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -1.078 -5.973 6.336 1.00 0.00 H new ATOM 902 N PRO A 65 1.236 -2.463 7.754 1.00 0.00 N ATOM 903 CA PRO A 65 1.764 -1.256 8.416 1.00 0.00 C ATOM 904 C PRO A 65 1.985 -1.436 9.911 1.00 0.00 C ATOM 905 O PRO A 65 1.859 -0.491 10.691 1.00 0.00 O ATOM 906 CB PRO A 65 0.655 -0.242 8.174 1.00 0.00 C ATOM 907 CG PRO A 65 -0.568 -1.080 8.219 1.00 0.00 C ATOM 908 CD PRO A 65 -0.208 -2.336 7.480 1.00 0.00 C ATOM 0 HA PRO A 65 2.743 -0.975 8.027 1.00 0.00 H new ATOM 0 HB2 PRO A 65 0.642 0.534 8.939 1.00 0.00 H new ATOM 0 HB3 PRO A 65 0.767 0.259 7.213 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -0.860 -1.297 9.247 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -1.411 -0.573 7.749 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -0.768 -3.197 7.845 1.00 0.00 H new ATOM 0 HD3 PRO A 65 -0.413 -2.252 6.413 1.00 0.00 H new ATOM 916 N HIS A 66 2.319 -2.648 10.294 1.00 0.00 N ATOM 917 CA HIS A 66 2.571 -2.977 11.692 1.00 0.00 C ATOM 918 C HIS A 66 3.862 -3.778 11.834 1.00 0.00 C ATOM 919 O HIS A 66 3.919 -4.759 12.576 1.00 0.00 O ATOM 920 CB HIS A 66 1.396 -3.767 12.273 1.00 0.00 C ATOM 921 CG HIS A 66 0.216 -2.916 12.621 1.00 0.00 C ATOM 922 ND1 HIS A 66 -0.906 -2.824 11.825 1.00 0.00 N ATOM 923 CD2 HIS A 66 -0.016 -2.114 13.687 1.00 0.00 C ATOM 924 CE1 HIS A 66 -1.774 -2.002 12.388 1.00 0.00 C ATOM 925 NE2 HIS A 66 -1.259 -1.559 13.517 1.00 0.00 N ATOM 0 H HIS A 66 2.425 -3.435 9.654 1.00 0.00 H new ATOM 0 HA HIS A 66 2.679 -2.045 12.247 1.00 0.00 H new ATOM 0 HB2 HIS A 66 1.087 -4.525 11.553 1.00 0.00 H new ATOM 0 HB3 HIS A 66 1.730 -4.294 13.167 1.00 0.00 H new ATOM 0 HD2 HIS A 66 0.653 -1.943 14.517 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -2.743 -1.738 11.990 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -1.711 -0.909 14.160 1.00 0.00 H new ATOM 934 N CYS A 67 4.897 -3.354 11.114 1.00 0.00 N ATOM 935 CA CYS A 67 6.190 -4.030 11.155 1.00 0.00 C ATOM 936 C CYS A 67 6.719 -4.111 12.584 1.00 0.00 C ATOM 937 O CYS A 67 6.156 -3.426 13.463 1.00 0.00 O ATOM 938 CB CYS A 67 7.201 -3.302 10.267 1.00 0.00 C ATOM 939 SG CYS A 67 6.587 -2.917 8.595 1.00 0.00 S ATOM 940 OXT CYS A 67 7.693 -4.860 12.812 1.00 0.00 O ATOM 0 H CYS A 67 4.865 -2.544 10.494 1.00 0.00 H new ATOM 0 HA CYS A 67 6.051 -5.044 10.780 1.00 0.00 H new ATOM 0 HB2 CYS A 67 7.495 -2.374 10.756 1.00 0.00 H new ATOM 0 HB3 CYS A 67 8.098 -3.915 10.180 1.00 0.00 H new