USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 383 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 47 TYR OH : rot -21:sc= 1.29 USER MOD Set 1.2: A 49 LYS NZ :NH3+ -110:sc= 2.52 (180deg=0.84) USER MOD Set 2.1: A 32 LYS NZ :NH3+ -178:sc= 1.19 (180deg=-0.133) USER MOD Set 2.2: A 33 SER OG : rot 150:sc= 1.07 USER MOD Set 3.1: A 14 TYR OH : rot -144:sc= 1.14 USER MOD Set 3.2: A 29 ASN : amide:sc= 1.5 K(o=2.6,f=1.8) USER MOD Single : A 1 VAL N :NH3+ 177:sc= -0.431 (180deg=-0.453) USER MOD Single : A 5 TYR OH : rot 64:sc= 1.92 USER MOD Single : A 8 GLN : amide:sc= 0.991 K(o=0.99,f=-1.1) USER MOD Single : A 9 ASN : amide:sc= 0.454 K(o=0.45,f=-3.5!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 0.985 K(o=0.98,f=-7.2!) USER MOD Single : A 15 HIS : no HE2:sc= -0.379 K(o=-0.38,f=-2) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.989 K(o=-0.99,f=-3.1!) USER MOD Single : A 27 THR OG1 : rot -6:sc= 1.27 USER MOD Single : A 28 LYS NZ :NH3+ -175:sc= 1 (180deg=0.826) USER MOD Single : A 35 SER OG : rot 180:sc= -0.13 USER MOD Single : A 38 TYR OH : rot 180:sc= 0.989 USER MOD Single : A 42 HIS : no HE2:sc= 0.31 K(o=0.31,f=-9.1!) USER MOD Single : A 43 LYS NZ :NH3+ -176:sc= 1.22 (180deg=1.19) USER MOD Single : A 54 ASN : amide:sc= -0.0198 K(o=-0.02,f=-0.78) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 HIS : no HD1:sc= -0.221 X(o=-0.22,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -14.447 0.057 5.390 1.00 0.00 N ATOM 2 CA VAL A 1 -13.137 -0.342 4.907 1.00 0.00 C ATOM 3 C VAL A 1 -13.155 -0.333 3.378 1.00 0.00 C ATOM 4 O VAL A 1 -14.227 -0.246 2.778 1.00 0.00 O ATOM 5 CB VAL A 1 -12.735 -1.713 5.480 1.00 0.00 C ATOM 6 CG1 VAL A 1 -12.519 -1.625 6.995 1.00 0.00 C ATOM 7 CG2 VAL A 1 -13.772 -2.799 5.160 1.00 0.00 C ATOM 0 H1 VAL A 1 -14.464 0.006 6.429 1.00 0.00 H new ATOM 0 H2 VAL A 1 -14.646 1.032 5.088 1.00 0.00 H new ATOM 0 H3 VAL A 1 -15.170 -0.581 5.000 1.00 0.00 H new ATOM 0 HA VAL A 1 -12.381 0.365 5.249 1.00 0.00 H new ATOM 0 HB VAL A 1 -11.798 -1.996 5.000 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -12.236 -2.605 7.380 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -11.726 -0.908 7.208 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -13.441 -1.299 7.476 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -13.447 -3.749 5.584 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -14.734 -2.521 5.589 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -13.872 -2.899 4.079 1.00 0.00 H new ATOM 17 N ARG A 2 -11.980 -0.396 2.750 1.00 0.00 N ATOM 18 CA ARG A 2 -11.829 -0.350 1.303 1.00 0.00 C ATOM 19 C ARG A 2 -10.444 -0.881 0.936 1.00 0.00 C ATOM 20 O ARG A 2 -9.686 -1.290 1.812 1.00 0.00 O ATOM 21 CB ARG A 2 -12.011 1.094 0.805 1.00 0.00 C ATOM 22 CG ARG A 2 -11.077 2.066 1.537 1.00 0.00 C ATOM 23 CD ARG A 2 -10.779 3.284 0.655 1.00 0.00 C ATOM 24 NE ARG A 2 -10.108 4.351 1.408 1.00 0.00 N ATOM 25 CZ ARG A 2 -8.850 4.373 1.867 1.00 0.00 C ATOM 26 NH1 ARG A 2 -8.022 3.343 1.666 1.00 0.00 N ATOM 27 NH2 ARG A 2 -8.446 5.448 2.546 1.00 0.00 N ATOM 0 H ARG A 2 -11.093 -0.482 3.246 1.00 0.00 H new ATOM 0 HA ARG A 2 -12.588 -0.970 0.826 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -11.815 1.137 -0.266 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -13.046 1.403 0.952 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -11.537 2.389 2.471 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -10.147 1.561 1.797 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -10.152 2.981 -0.183 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -11.710 3.665 0.235 1.00 0.00 H new ATOM 0 HE ARG A 2 -10.670 5.179 1.606 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -8.345 2.521 1.155 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -7.067 3.379 2.023 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.090 6.224 2.703 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.494 5.494 2.908 1.00 0.00 H new ATOM 38 N ASP A 3 -10.079 -0.811 -0.343 1.00 0.00 N ATOM 39 CA ASP A 3 -8.704 -1.052 -0.751 1.00 0.00 C ATOM 40 C ASP A 3 -7.841 0.147 -0.374 1.00 0.00 C ATOM 41 O ASP A 3 -8.343 1.202 0.023 1.00 0.00 O ATOM 42 CB ASP A 3 -8.585 -1.237 -2.277 1.00 0.00 C ATOM 43 CG ASP A 3 -9.099 -2.538 -2.859 1.00 0.00 C ATOM 44 OD1 ASP A 3 -9.739 -3.324 -2.135 1.00 0.00 O ATOM 45 OD2 ASP A 3 -8.756 -2.770 -4.041 1.00 0.00 O ATOM 0 H ASP A 3 -10.716 -0.590 -1.108 1.00 0.00 H new ATOM 0 HA ASP A 3 -8.374 -1.960 -0.247 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -9.118 -0.417 -2.759 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -7.534 -1.137 -2.548 1.00 0.00 H new ATOM 49 N ALA A 4 -6.541 0.003 -0.623 1.00 0.00 N ATOM 50 CA ALA A 4 -5.732 1.032 -1.260 1.00 0.00 C ATOM 51 C ALA A 4 -4.298 0.554 -1.403 1.00 0.00 C ATOM 52 O ALA A 4 -3.852 -0.359 -0.707 1.00 0.00 O ATOM 53 CB ALA A 4 -5.771 2.378 -0.529 1.00 0.00 C ATOM 0 H ALA A 4 -6.018 -0.840 -0.385 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.168 1.204 -2.244 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -5.146 3.098 -1.058 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.797 2.744 -0.495 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.397 2.251 0.487 1.00 0.00 H new ATOM 59 N TYR A 5 -3.569 1.216 -2.299 1.00 0.00 N ATOM 60 CA TYR A 5 -2.125 1.237 -2.244 1.00 0.00 C ATOM 61 C TYR A 5 -1.790 1.928 -0.929 1.00 0.00 C ATOM 62 O TYR A 5 -2.029 3.130 -0.810 1.00 0.00 O ATOM 63 CB TYR A 5 -1.596 2.072 -3.411 1.00 0.00 C ATOM 64 CG TYR A 5 -1.820 1.575 -4.823 1.00 0.00 C ATOM 65 CD1 TYR A 5 -1.960 0.206 -5.124 1.00 0.00 C ATOM 66 CD2 TYR A 5 -1.695 2.507 -5.869 1.00 0.00 C ATOM 67 CE1 TYR A 5 -1.915 -0.226 -6.461 1.00 0.00 C ATOM 68 CE2 TYR A 5 -1.615 2.071 -7.198 1.00 0.00 C ATOM 69 CZ TYR A 5 -1.702 0.700 -7.495 1.00 0.00 C ATOM 70 OH TYR A 5 -1.289 0.256 -8.715 1.00 0.00 O ATOM 0 H TYR A 5 -3.967 1.746 -3.074 1.00 0.00 H new ATOM 0 HA TYR A 5 -1.687 0.241 -2.307 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.041 3.064 -3.336 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -0.522 2.193 -3.270 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -2.102 -0.511 -4.329 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -1.661 3.563 -5.647 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -2.045 -1.273 -6.694 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -1.486 2.789 -7.995 1.00 0.00 H new ATOM 0 HH TYR A 5 -1.984 -0.312 -9.109 1.00 0.00 H new ATOM 79 N ILE A 6 -1.330 1.190 0.082 1.00 0.00 N ATOM 80 CA ILE A 6 -1.131 1.798 1.384 1.00 0.00 C ATOM 81 C ILE A 6 -0.019 2.844 1.298 1.00 0.00 C ATOM 82 O ILE A 6 0.940 2.667 0.543 1.00 0.00 O ATOM 83 CB ILE A 6 -0.878 0.718 2.441 1.00 0.00 C ATOM 84 CG1 ILE A 6 -1.087 1.319 3.837 1.00 0.00 C ATOM 85 CG2 ILE A 6 0.505 0.075 2.290 1.00 0.00 C ATOM 86 CD1 ILE A 6 -1.056 0.235 4.907 1.00 0.00 C ATOM 0 H ILE A 6 -1.096 0.199 0.023 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.033 2.323 1.699 1.00 0.00 H new ATOM 0 HB ILE A 6 -1.595 -0.090 2.296 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.311 2.057 4.039 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.042 1.843 3.872 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.639 -0.684 3.061 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.586 -0.388 1.306 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.275 0.839 2.395 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -1.206 0.687 5.887 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.849 -0.488 4.715 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.091 -0.271 4.885 1.00 0.00 H new ATOM 97 N ALA A 7 -0.161 3.938 2.048 1.00 0.00 N ATOM 98 CA ALA A 7 0.780 5.042 2.029 1.00 0.00 C ATOM 99 C ALA A 7 1.105 5.486 3.449 1.00 0.00 C ATOM 100 O ALA A 7 0.316 5.279 4.369 1.00 0.00 O ATOM 101 CB ALA A 7 0.202 6.199 1.216 1.00 0.00 C ATOM 0 H ALA A 7 -0.942 4.077 2.689 1.00 0.00 H new ATOM 0 HA ALA A 7 1.707 4.714 1.558 1.00 0.00 H new ATOM 0 HB1 ALA A 7 0.912 7.026 1.204 1.00 0.00 H new ATOM 0 HB2 ALA A 7 0.014 5.868 0.195 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -0.733 6.530 1.668 1.00 0.00 H new ATOM 107 N GLN A 8 2.271 6.111 3.596 1.00 0.00 N ATOM 108 CA GLN A 8 2.785 6.710 4.812 1.00 0.00 C ATOM 109 C GLN A 8 3.278 8.122 4.477 1.00 0.00 C ATOM 110 O GLN A 8 3.222 8.547 3.318 1.00 0.00 O ATOM 111 CB GLN A 8 3.925 5.839 5.369 1.00 0.00 C ATOM 112 CG GLN A 8 4.968 5.503 4.289 1.00 0.00 C ATOM 113 CD GLN A 8 6.299 5.009 4.843 1.00 0.00 C ATOM 114 OE1 GLN A 8 6.526 4.985 6.048 1.00 0.00 O ATOM 115 NE2 GLN A 8 7.206 4.616 3.956 1.00 0.00 N ATOM 0 H GLN A 8 2.919 6.216 2.815 1.00 0.00 H new ATOM 0 HA GLN A 8 2.009 6.773 5.575 1.00 0.00 H new ATOM 0 HB2 GLN A 8 4.411 6.360 6.194 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.512 4.916 5.775 1.00 0.00 H new ATOM 0 HG2 GLN A 8 4.557 4.741 3.627 1.00 0.00 H new ATOM 0 HG3 GLN A 8 5.146 6.391 3.682 1.00 0.00 H new ATOM 0 HE21 GLN A 8 6.991 4.646 2.959 1.00 0.00 H new ATOM 0 HE22 GLN A 8 8.117 4.284 4.271 1.00 0.00 H new ATOM 122 N ASN A 9 3.780 8.822 5.499 1.00 0.00 N ATOM 123 CA ASN A 9 4.503 10.086 5.406 1.00 0.00 C ATOM 124 C ASN A 9 5.458 10.069 4.202 1.00 0.00 C ATOM 125 O ASN A 9 6.466 9.372 4.256 1.00 0.00 O ATOM 126 CB ASN A 9 5.308 10.307 6.695 1.00 0.00 C ATOM 127 CG ASN A 9 4.405 10.381 7.922 1.00 0.00 C ATOM 128 OD1 ASN A 9 3.734 9.406 8.249 1.00 0.00 O ATOM 129 ND2 ASN A 9 4.362 11.523 8.602 1.00 0.00 N ATOM 0 H ASN A 9 3.686 8.502 6.463 1.00 0.00 H new ATOM 0 HA ASN A 9 3.785 10.896 5.274 1.00 0.00 H new ATOM 0 HB2 ASN A 9 6.024 9.495 6.820 1.00 0.00 H new ATOM 0 HB3 ASN A 9 5.883 11.229 6.611 1.00 0.00 H new ATOM 0 HD21 ASN A 9 3.759 11.607 9.421 1.00 0.00 H new ATOM 0 HD22 ASN A 9 4.932 12.315 8.305 1.00 0.00 H new ATOM 135 N TYR A 10 5.200 10.797 3.112 1.00 0.00 N ATOM 136 CA TYR A 10 4.032 11.605 2.801 1.00 0.00 C ATOM 137 C TYR A 10 3.559 11.217 1.402 1.00 0.00 C ATOM 138 O TYR A 10 4.119 11.668 0.407 1.00 0.00 O ATOM 139 CB TYR A 10 4.387 13.096 2.910 1.00 0.00 C ATOM 140 CG TYR A 10 3.321 13.913 3.608 1.00 0.00 C ATOM 141 CD1 TYR A 10 2.188 14.347 2.898 1.00 0.00 C ATOM 142 CD2 TYR A 10 3.412 14.148 4.994 1.00 0.00 C ATOM 143 CE1 TYR A 10 1.164 15.041 3.563 1.00 0.00 C ATOM 144 CE2 TYR A 10 2.383 14.835 5.660 1.00 0.00 C ATOM 145 CZ TYR A 10 1.260 15.284 4.944 1.00 0.00 C ATOM 146 OH TYR A 10 0.254 15.945 5.582 1.00 0.00 O ATOM 0 H TYR A 10 5.878 10.834 2.351 1.00 0.00 H new ATOM 0 HA TYR A 10 3.221 11.425 3.507 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.328 13.200 3.451 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.548 13.499 1.910 1.00 0.00 H new ATOM 0 HD1 TYR A 10 2.105 14.147 1.840 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.273 13.800 5.545 1.00 0.00 H new ATOM 0 HE1 TYR A 10 0.302 15.388 3.013 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.455 15.018 6.722 1.00 0.00 H new ATOM 0 HH TYR A 10 0.472 16.032 6.534 1.00 0.00 H new ATOM 155 N ASN A 11 2.547 10.348 1.350 1.00 0.00 N ATOM 156 CA ASN A 11 1.985 9.727 0.154 1.00 0.00 C ATOM 157 C ASN A 11 2.888 8.614 -0.367 1.00 0.00 C ATOM 158 O ASN A 11 2.739 8.193 -1.512 1.00 0.00 O ATOM 159 CB ASN A 11 1.745 10.733 -0.986 1.00 0.00 C ATOM 160 CG ASN A 11 0.655 10.238 -1.939 1.00 0.00 C ATOM 161 OD1 ASN A 11 -0.357 9.682 -1.532 1.00 0.00 O ATOM 162 ND2 ASN A 11 0.839 10.433 -3.237 1.00 0.00 N ATOM 0 H ASN A 11 2.070 10.041 2.198 1.00 0.00 H new ATOM 0 HA ASN A 11 1.023 9.318 0.462 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.457 11.698 -0.569 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.672 10.889 -1.538 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.135 10.119 -3.905 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.685 10.897 -3.568 1.00 0.00 H new ATOM 168 N CYS A 12 3.867 8.180 0.427 1.00 0.00 N ATOM 169 CA CYS A 12 4.936 7.325 -0.064 1.00 0.00 C ATOM 170 C CYS A 12 4.606 5.889 0.310 1.00 0.00 C ATOM 171 O CYS A 12 4.021 5.653 1.364 1.00 0.00 O ATOM 172 CB CYS A 12 6.272 7.768 0.539 1.00 0.00 C ATOM 173 SG CYS A 12 6.826 9.442 0.112 1.00 0.00 S ATOM 0 H CYS A 12 3.937 8.411 1.418 1.00 0.00 H new ATOM 0 HA CYS A 12 5.024 7.400 -1.148 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.198 7.698 1.624 1.00 0.00 H new ATOM 0 HB3 CYS A 12 7.041 7.062 0.225 1.00 0.00 H new ATOM 177 N VAL A 13 4.966 4.929 -0.544 1.00 0.00 N ATOM 178 CA VAL A 13 4.850 3.518 -0.201 1.00 0.00 C ATOM 179 C VAL A 13 5.886 3.164 0.875 1.00 0.00 C ATOM 180 O VAL A 13 6.699 4.004 1.265 1.00 0.00 O ATOM 181 CB VAL A 13 4.993 2.640 -1.460 1.00 0.00 C ATOM 182 CG1 VAL A 13 3.879 2.952 -2.467 1.00 0.00 C ATOM 183 CG2 VAL A 13 6.356 2.788 -2.150 1.00 0.00 C ATOM 0 H VAL A 13 5.340 5.107 -1.476 1.00 0.00 H new ATOM 0 HA VAL A 13 3.860 3.321 0.210 1.00 0.00 H new ATOM 0 HB VAL A 13 4.911 1.609 -1.117 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.998 2.322 -3.348 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.909 2.756 -2.009 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.937 4.000 -2.760 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.391 2.144 -3.028 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.499 3.825 -2.455 1.00 0.00 H new ATOM 0 HG23 VAL A 13 7.147 2.501 -1.458 1.00 0.00 H new ATOM 193 N TYR A 14 5.858 1.914 1.342 1.00 0.00 N ATOM 194 CA TYR A 14 6.912 1.350 2.173 1.00 0.00 C ATOM 195 C TYR A 14 7.945 0.691 1.249 1.00 0.00 C ATOM 196 O TYR A 14 8.612 1.388 0.490 1.00 0.00 O ATOM 197 CB TYR A 14 6.293 0.401 3.206 1.00 0.00 C ATOM 198 CG TYR A 14 5.345 1.083 4.175 1.00 0.00 C ATOM 199 CD1 TYR A 14 5.844 1.686 5.343 1.00 0.00 C ATOM 200 CD2 TYR A 14 3.955 1.021 3.965 1.00 0.00 C ATOM 201 CE1 TYR A 14 4.958 2.149 6.329 1.00 0.00 C ATOM 202 CE2 TYR A 14 3.070 1.482 4.955 1.00 0.00 C ATOM 203 CZ TYR A 14 3.571 2.012 6.156 1.00 0.00 C ATOM 204 OH TYR A 14 2.737 2.327 7.187 1.00 0.00 O ATOM 0 H TYR A 14 5.096 1.264 1.150 1.00 0.00 H new ATOM 0 HA TYR A 14 7.436 2.113 2.749 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.756 -0.390 2.683 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.093 -0.077 3.771 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.910 1.793 5.482 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.567 0.618 3.041 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.345 2.613 7.224 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.004 1.429 4.792 1.00 0.00 H new ATOM 0 HH TYR A 14 1.978 1.707 7.195 1.00 0.00 H new ATOM 213 N HIS A 15 8.061 -0.640 1.272 1.00 0.00 N ATOM 214 CA HIS A 15 8.962 -1.384 0.405 1.00 0.00 C ATOM 215 C HIS A 15 8.416 -2.798 0.222 1.00 0.00 C ATOM 216 O HIS A 15 8.573 -3.641 1.103 1.00 0.00 O ATOM 217 CB HIS A 15 10.373 -1.412 1.010 1.00 0.00 C ATOM 218 CG HIS A 15 11.317 -2.309 0.248 1.00 0.00 C ATOM 219 ND1 HIS A 15 11.291 -3.686 0.256 1.00 0.00 N ATOM 220 CD2 HIS A 15 12.260 -1.918 -0.665 1.00 0.00 C ATOM 221 CE1 HIS A 15 12.204 -4.115 -0.632 1.00 0.00 C ATOM 222 NE2 HIS A 15 12.818 -3.074 -1.219 1.00 0.00 N ATOM 0 H HIS A 15 7.522 -1.233 1.903 1.00 0.00 H new ATOM 0 HA HIS A 15 9.027 -0.899 -0.569 1.00 0.00 H new ATOM 0 HB2 HIS A 15 10.776 -0.399 1.028 1.00 0.00 H new ATOM 0 HB3 HIS A 15 10.313 -1.750 2.045 1.00 0.00 H new ATOM 0 HD1 HIS A 15 10.688 -4.274 0.832 1.00 0.00 H new ATOM 0 HD2 HIS A 15 12.525 -0.901 -0.912 1.00 0.00 H new ATOM 0 HE1 HIS A 15 12.415 -5.153 -0.844 1.00 0.00 H new ATOM 229 N CYS A 16 7.807 -3.082 -0.928 1.00 0.00 N ATOM 230 CA CYS A 16 7.374 -4.435 -1.241 1.00 0.00 C ATOM 231 C CYS A 16 8.578 -5.366 -1.400 1.00 0.00 C ATOM 232 O CYS A 16 9.203 -5.420 -2.456 1.00 0.00 O ATOM 233 CB CYS A 16 6.503 -4.447 -2.497 1.00 0.00 C ATOM 234 SG CYS A 16 6.340 -6.096 -3.222 1.00 0.00 S ATOM 0 H CYS A 16 7.605 -2.394 -1.653 1.00 0.00 H new ATOM 0 HA CYS A 16 6.772 -4.802 -0.410 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.513 -4.064 -2.250 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.931 -3.771 -3.237 1.00 0.00 H new ATOM 238 N ALA A 17 8.891 -6.136 -0.358 1.00 0.00 N ATOM 239 CA ALA A 17 9.745 -7.306 -0.508 1.00 0.00 C ATOM 240 C ALA A 17 8.981 -8.401 -1.263 1.00 0.00 C ATOM 241 O ALA A 17 9.527 -9.073 -2.138 1.00 0.00 O ATOM 242 CB ALA A 17 10.207 -7.790 0.868 1.00 0.00 C ATOM 0 H ALA A 17 8.566 -5.969 0.594 1.00 0.00 H new ATOM 0 HA ALA A 17 10.632 -7.049 -1.086 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.846 -8.665 0.750 1.00 0.00 H new ATOM 0 HB2 ALA A 17 10.767 -6.997 1.364 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.338 -8.053 1.472 1.00 0.00 H new ATOM 248 N ARG A 18 7.702 -8.589 -0.919 1.00 0.00 N ATOM 249 CA ARG A 18 6.850 -9.615 -1.491 1.00 0.00 C ATOM 250 C ARG A 18 5.396 -9.289 -1.168 1.00 0.00 C ATOM 251 O ARG A 18 5.123 -8.537 -0.236 1.00 0.00 O ATOM 252 CB ARG A 18 7.240 -10.990 -0.919 1.00 0.00 C ATOM 253 CG ARG A 18 6.663 -12.227 -1.632 1.00 0.00 C ATOM 254 CD ARG A 18 7.138 -12.405 -3.081 1.00 0.00 C ATOM 255 NE ARG A 18 6.356 -11.594 -4.034 1.00 0.00 N ATOM 256 CZ ARG A 18 6.804 -10.674 -4.903 1.00 0.00 C ATOM 257 NH1 ARG A 18 8.089 -10.292 -4.902 1.00 0.00 N ATOM 258 NH2 ARG A 18 5.909 -10.126 -5.727 1.00 0.00 N ATOM 0 H ARG A 18 7.229 -8.016 -0.220 1.00 0.00 H new ATOM 0 HA ARG A 18 6.975 -9.646 -2.573 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.327 -11.067 -0.931 1.00 0.00 H new ATOM 0 HB3 ARG A 18 6.930 -11.024 0.125 1.00 0.00 H new ATOM 0 HG2 ARG A 18 6.931 -13.117 -1.063 1.00 0.00 H new ATOM 0 HG3 ARG A 18 5.575 -12.160 -1.625 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.190 -12.129 -3.152 1.00 0.00 H new ATOM 0 HD3 ARG A 18 7.065 -13.457 -3.358 1.00 0.00 H new ATOM 0 HE ARG A 18 5.348 -11.752 -4.032 1.00 0.00 H new ATOM 0 HH11 ARG A 18 8.742 -10.702 -4.234 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.413 -9.592 -5.569 1.00 0.00 H new ATOM 0 HH21 ARG A 18 4.931 -10.411 -5.680 1.00 0.00 H new ATOM 0 HH22 ARG A 18 6.203 -9.422 -6.404 1.00 0.00 H new ATOM 269 N ASP A 19 4.473 -9.902 -1.907 1.00 0.00 N ATOM 270 CA ASP A 19 3.049 -9.924 -1.625 1.00 0.00 C ATOM 271 C ASP A 19 2.798 -10.245 -0.154 1.00 0.00 C ATOM 272 O ASP A 19 2.092 -9.509 0.522 1.00 0.00 O ATOM 273 CB ASP A 19 2.388 -10.964 -2.535 1.00 0.00 C ATOM 274 CG ASP A 19 2.673 -10.655 -3.991 1.00 0.00 C ATOM 275 OD1 ASP A 19 3.816 -10.967 -4.411 1.00 0.00 O ATOM 276 OD2 ASP A 19 1.792 -10.031 -4.617 1.00 0.00 O ATOM 0 H ASP A 19 4.713 -10.417 -2.754 1.00 0.00 H new ATOM 0 HA ASP A 19 2.617 -8.943 -1.822 1.00 0.00 H new ATOM 0 HB2 ASP A 19 2.759 -11.959 -2.289 1.00 0.00 H new ATOM 0 HB3 ASP A 19 1.312 -10.974 -2.363 1.00 0.00 H new ATOM 280 N ALA A 20 3.398 -11.329 0.343 1.00 0.00 N ATOM 281 CA ALA A 20 3.288 -11.736 1.738 1.00 0.00 C ATOM 282 C ALA A 20 3.813 -10.647 2.678 1.00 0.00 C ATOM 283 O ALA A 20 3.155 -10.325 3.661 1.00 0.00 O ATOM 284 CB ALA A 20 4.038 -13.053 1.950 1.00 0.00 C ATOM 0 H ALA A 20 3.978 -11.952 -0.220 1.00 0.00 H new ATOM 0 HA ALA A 20 2.235 -11.886 1.976 1.00 0.00 H new ATOM 0 HB1 ALA A 20 3.954 -13.355 2.994 1.00 0.00 H new ATOM 0 HB2 ALA A 20 3.606 -13.825 1.313 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.089 -12.918 1.694 1.00 0.00 H new ATOM 290 N TYR A 21 4.979 -10.056 2.385 1.00 0.00 N ATOM 291 CA TYR A 21 5.487 -8.949 3.192 1.00 0.00 C ATOM 292 C TYR A 21 4.457 -7.821 3.236 1.00 0.00 C ATOM 293 O TYR A 21 4.159 -7.281 4.294 1.00 0.00 O ATOM 294 CB TYR A 21 6.821 -8.433 2.648 1.00 0.00 C ATOM 295 CG TYR A 21 7.289 -7.149 3.307 1.00 0.00 C ATOM 296 CD1 TYR A 21 6.881 -5.906 2.785 1.00 0.00 C ATOM 297 CD2 TYR A 21 7.968 -7.197 4.539 1.00 0.00 C ATOM 298 CE1 TYR A 21 7.112 -4.725 3.511 1.00 0.00 C ATOM 299 CE2 TYR A 21 8.262 -6.007 5.227 1.00 0.00 C ATOM 300 CZ TYR A 21 7.812 -4.776 4.728 1.00 0.00 C ATOM 301 OH TYR A 21 8.079 -3.627 5.412 1.00 0.00 O ATOM 0 H TYR A 21 5.578 -10.324 1.605 1.00 0.00 H new ATOM 0 HA TYR A 21 5.660 -9.315 4.204 1.00 0.00 H new ATOM 0 HB2 TYR A 21 7.582 -9.201 2.786 1.00 0.00 H new ATOM 0 HB3 TYR A 21 6.727 -8.267 1.575 1.00 0.00 H new ATOM 0 HD1 TYR A 21 6.389 -5.860 1.824 1.00 0.00 H new ATOM 0 HD2 TYR A 21 8.263 -8.149 4.956 1.00 0.00 H new ATOM 0 HE1 TYR A 21 6.752 -3.779 3.134 1.00 0.00 H new ATOM 0 HE2 TYR A 21 8.835 -6.041 6.142 1.00 0.00 H new ATOM 0 HH TYR A 21 8.569 -3.841 6.233 1.00 0.00 H new ATOM 310 N CYS A 22 3.905 -7.451 2.083 1.00 0.00 N ATOM 311 CA CYS A 22 2.863 -6.439 2.051 1.00 0.00 C ATOM 312 C CYS A 22 1.662 -6.893 2.870 1.00 0.00 C ATOM 313 O CYS A 22 1.116 -6.099 3.617 1.00 0.00 O ATOM 314 CB CYS A 22 2.442 -6.126 0.615 1.00 0.00 C ATOM 315 SG CYS A 22 3.644 -5.270 -0.425 1.00 0.00 S ATOM 0 H CYS A 22 4.160 -7.833 1.172 1.00 0.00 H new ATOM 0 HA CYS A 22 3.264 -5.525 2.490 1.00 0.00 H new ATOM 0 HB2 CYS A 22 2.180 -7.065 0.127 1.00 0.00 H new ATOM 0 HB3 CYS A 22 1.535 -5.522 0.652 1.00 0.00 H new ATOM 319 N ASN A 23 1.248 -8.157 2.756 1.00 0.00 N ATOM 320 CA ASN A 23 0.156 -8.736 3.533 1.00 0.00 C ATOM 321 C ASN A 23 0.411 -8.564 5.035 1.00 0.00 C ATOM 322 O ASN A 23 -0.473 -8.123 5.770 1.00 0.00 O ATOM 323 CB ASN A 23 -0.096 -10.198 3.095 1.00 0.00 C ATOM 324 CG ASN A 23 0.038 -11.262 4.185 1.00 0.00 C ATOM 325 OD1 ASN A 23 0.839 -12.183 4.072 1.00 0.00 O ATOM 326 ND2 ASN A 23 -0.774 -11.193 5.234 1.00 0.00 N ATOM 0 H ASN A 23 1.673 -8.818 2.106 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.770 -8.198 3.330 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -1.100 -10.262 2.676 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.601 -10.440 2.292 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -0.735 -11.911 5.957 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -1.436 -10.422 5.317 1.00 0.00 H new ATOM 332 N GLU A 24 1.617 -8.901 5.492 1.00 0.00 N ATOM 333 CA GLU A 24 2.059 -8.688 6.850 1.00 0.00 C ATOM 334 C GLU A 24 1.869 -7.217 7.215 1.00 0.00 C ATOM 335 O GLU A 24 1.148 -6.906 8.157 1.00 0.00 O ATOM 336 CB GLU A 24 3.509 -9.181 6.937 1.00 0.00 C ATOM 337 CG GLU A 24 4.235 -8.683 8.182 1.00 0.00 C ATOM 338 CD GLU A 24 5.082 -7.441 7.938 1.00 0.00 C ATOM 339 OE1 GLU A 24 6.088 -7.563 7.213 1.00 0.00 O ATOM 340 OE2 GLU A 24 4.745 -6.400 8.545 1.00 0.00 O ATOM 0 H GLU A 24 2.325 -9.341 4.904 1.00 0.00 H new ATOM 0 HA GLU A 24 1.476 -9.248 7.581 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.517 -10.271 6.930 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.052 -8.853 6.051 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.501 -8.465 8.958 1.00 0.00 H new ATOM 0 HG3 GLU A 24 4.874 -9.480 8.563 1.00 0.00 H new ATOM 345 N LEU A 25 2.464 -6.313 6.445 1.00 0.00 N ATOM 346 CA LEU A 25 2.368 -4.879 6.678 1.00 0.00 C ATOM 347 C LEU A 25 0.904 -4.428 6.778 1.00 0.00 C ATOM 348 O LEU A 25 0.562 -3.628 7.648 1.00 0.00 O ATOM 349 CB LEU A 25 3.147 -4.128 5.588 1.00 0.00 C ATOM 350 CG LEU A 25 3.337 -2.653 5.956 1.00 0.00 C ATOM 351 CD1 LEU A 25 4.722 -2.162 5.528 1.00 0.00 C ATOM 352 CD2 LEU A 25 2.258 -1.801 5.284 1.00 0.00 C ATOM 0 H LEU A 25 3.032 -6.559 5.634 1.00 0.00 H new ATOM 0 HA LEU A 25 2.822 -4.638 7.639 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.120 -4.598 5.445 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.614 -4.203 4.640 1.00 0.00 H new ATOM 0 HG LEU A 25 3.251 -2.557 7.038 1.00 0.00 H new ATOM 0 HD11 LEU A 25 4.836 -1.112 5.799 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.489 -2.752 6.031 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.830 -2.272 4.449 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.402 -0.754 5.552 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.328 -1.912 4.202 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.274 -2.129 5.619 1.00 0.00 H new ATOM 363 N CYS A 26 0.028 -4.945 5.916 1.00 0.00 N ATOM 364 CA CYS A 26 -1.398 -4.648 5.932 1.00 0.00 C ATOM 365 C CYS A 26 -1.949 -5.028 7.301 1.00 0.00 C ATOM 366 O CYS A 26 -2.522 -4.182 7.983 1.00 0.00 O ATOM 367 CB CYS A 26 -2.153 -5.375 4.806 1.00 0.00 C ATOM 368 SG CYS A 26 -1.698 -4.953 3.105 1.00 0.00 S ATOM 0 H CYS A 26 0.298 -5.593 5.176 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.544 -3.583 5.753 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -2.009 -6.447 4.939 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.218 -5.179 4.930 1.00 0.00 H new ATOM 372 N THR A 27 -1.735 -6.272 7.741 1.00 0.00 N ATOM 373 CA THR A 27 -2.263 -6.725 9.030 1.00 0.00 C ATOM 374 C THR A 27 -1.722 -5.876 10.186 1.00 0.00 C ATOM 375 O THR A 27 -2.455 -5.524 11.107 1.00 0.00 O ATOM 376 CB THR A 27 -2.038 -8.235 9.218 1.00 0.00 C ATOM 377 OG1 THR A 27 -0.677 -8.597 9.163 1.00 0.00 O ATOM 378 CG2 THR A 27 -2.812 -9.040 8.170 1.00 0.00 C ATOM 0 H THR A 27 -1.205 -6.977 7.229 1.00 0.00 H new ATOM 0 HA THR A 27 -3.343 -6.576 9.035 1.00 0.00 H new ATOM 0 HB THR A 27 -2.409 -8.470 10.216 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.140 -7.814 8.920 1.00 0.00 H new ATOM 0 HG21 THR A 27 -2.635 -10.104 8.325 1.00 0.00 H new ATOM 0 HG22 THR A 27 -3.878 -8.831 8.265 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.475 -8.758 7.173 1.00 0.00 H new ATOM 386 N LYS A 28 -0.447 -5.505 10.101 1.00 0.00 N ATOM 387 CA LYS A 28 0.271 -4.658 11.024 1.00 0.00 C ATOM 388 C LYS A 28 -0.268 -3.222 11.026 1.00 0.00 C ATOM 389 O LYS A 28 -0.229 -2.565 12.063 1.00 0.00 O ATOM 390 CB LYS A 28 1.734 -4.735 10.576 1.00 0.00 C ATOM 391 CG LYS A 28 2.399 -6.046 11.023 1.00 0.00 C ATOM 392 CD LYS A 28 3.318 -5.873 12.243 1.00 0.00 C ATOM 393 CE LYS A 28 4.592 -5.057 11.962 1.00 0.00 C ATOM 394 NZ LYS A 28 5.428 -5.644 10.893 1.00 0.00 N ATOM 0 H LYS A 28 0.144 -5.814 9.329 1.00 0.00 H new ATOM 0 HA LYS A 28 0.153 -4.990 12.056 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.787 -4.652 9.490 1.00 0.00 H new ATOM 0 HB3 LYS A 28 2.285 -3.889 10.987 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.625 -6.776 11.260 1.00 0.00 H new ATOM 0 HG3 LYS A 28 2.979 -6.453 10.194 1.00 0.00 H new ATOM 0 HD2 LYS A 28 2.757 -5.386 13.041 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.605 -6.858 12.611 1.00 0.00 H new ATOM 0 HE2 LYS A 28 4.312 -4.042 11.681 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.180 -4.984 12.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 6.311 -5.101 10.805 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.651 -6.632 11.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 4.911 -5.612 9.991 1.00 0.00 H new ATOM 404 N ASN A 29 -0.752 -2.720 9.884 1.00 0.00 N ATOM 405 CA ASN A 29 -1.277 -1.357 9.777 1.00 0.00 C ATOM 406 C ASN A 29 -2.744 -1.330 10.205 1.00 0.00 C ATOM 407 O ASN A 29 -3.192 -0.363 10.816 1.00 0.00 O ATOM 408 CB ASN A 29 -1.113 -0.802 8.353 1.00 0.00 C ATOM 409 CG ASN A 29 0.283 -0.231 8.106 1.00 0.00 C ATOM 410 OD1 ASN A 29 0.447 0.941 7.777 1.00 0.00 O ATOM 411 ND2 ASN A 29 1.315 -1.052 8.247 1.00 0.00 N ATOM 0 H ASN A 29 -0.790 -3.247 9.011 1.00 0.00 H new ATOM 0 HA ASN A 29 -0.702 -0.715 10.444 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -1.311 -1.595 7.632 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -1.856 -0.023 8.182 1.00 0.00 H new ATOM 0 HD21 ASN A 29 2.263 -0.713 8.082 1.00 0.00 H new ATOM 0 HD22 ASN A 29 1.161 -2.022 8.521 1.00 0.00 H new ATOM 417 N GLY A 30 -3.484 -2.387 9.867 1.00 0.00 N ATOM 418 CA GLY A 30 -4.887 -2.568 10.197 1.00 0.00 C ATOM 419 C GLY A 30 -5.706 -2.862 8.943 1.00 0.00 C ATOM 420 O GLY A 30 -6.682 -2.169 8.675 1.00 0.00 O ATOM 0 H GLY A 30 -3.101 -3.168 9.335 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -4.995 -3.387 10.908 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -5.269 -1.671 10.684 1.00 0.00 H new ATOM 424 N ALA A 31 -5.316 -3.893 8.185 1.00 0.00 N ATOM 425 CA ALA A 31 -6.104 -4.442 7.089 1.00 0.00 C ATOM 426 C ALA A 31 -5.804 -5.929 6.944 1.00 0.00 C ATOM 427 O ALA A 31 -4.643 -6.322 6.995 1.00 0.00 O ATOM 428 CB ALA A 31 -5.766 -3.730 5.782 1.00 0.00 C ATOM 0 H ALA A 31 -4.427 -4.374 8.323 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.162 -4.296 7.309 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -6.363 -4.152 4.973 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.986 -2.667 5.879 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.707 -3.862 5.559 1.00 0.00 H new ATOM 434 N LYS A 32 -6.827 -6.763 6.753 1.00 0.00 N ATOM 435 CA LYS A 32 -6.675 -8.209 6.849 1.00 0.00 C ATOM 436 C LYS A 32 -5.694 -8.793 5.832 1.00 0.00 C ATOM 437 O LYS A 32 -5.122 -9.851 6.087 1.00 0.00 O ATOM 438 CB LYS A 32 -8.026 -8.934 6.781 1.00 0.00 C ATOM 439 CG LYS A 32 -8.810 -8.673 5.488 1.00 0.00 C ATOM 440 CD LYS A 32 -9.962 -9.662 5.285 1.00 0.00 C ATOM 441 CE LYS A 32 -9.512 -11.049 4.799 1.00 0.00 C ATOM 442 NZ LYS A 32 -8.934 -11.009 3.439 1.00 0.00 N ATOM 0 H LYS A 32 -7.774 -6.456 6.530 1.00 0.00 H new ATOM 0 HA LYS A 32 -6.240 -8.384 7.833 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -7.857 -10.006 6.881 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -8.635 -8.627 7.631 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.207 -7.658 5.507 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.131 -8.733 4.638 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -10.502 -9.774 6.225 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -10.664 -9.245 4.563 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -8.774 -11.452 5.493 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -10.364 -11.729 4.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -8.677 -11.972 3.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -9.633 -10.618 2.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -8.085 -10.409 3.440 1.00 0.00 H new ATOM 452 N SER A 33 -5.532 -8.176 4.657 1.00 0.00 N ATOM 453 CA SER A 33 -4.699 -8.775 3.626 1.00 0.00 C ATOM 454 C SER A 33 -4.336 -7.743 2.567 1.00 0.00 C ATOM 455 O SER A 33 -4.980 -6.700 2.477 1.00 0.00 O ATOM 456 CB SER A 33 -5.436 -9.975 3.004 1.00 0.00 C ATOM 457 OG SER A 33 -6.778 -9.637 2.689 1.00 0.00 O ATOM 0 H SER A 33 -5.958 -7.284 4.406 1.00 0.00 H new ATOM 0 HA SER A 33 -3.770 -9.129 4.073 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.917 -10.298 2.102 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.422 -10.815 3.698 1.00 0.00 H new ATOM 0 HG SER A 33 -7.075 -10.162 1.916 1.00 0.00 H new ATOM 462 N GLY A 34 -3.344 -8.079 1.744 1.00 0.00 N ATOM 463 CA GLY A 34 -2.971 -7.325 0.565 1.00 0.00 C ATOM 464 C GLY A 34 -2.120 -8.202 -0.339 1.00 0.00 C ATOM 465 O GLY A 34 -1.925 -9.384 -0.050 1.00 0.00 O ATOM 0 H GLY A 34 -2.766 -8.907 1.890 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.863 -6.992 0.034 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.417 -6.431 0.850 1.00 0.00 H new ATOM 469 N SER A 35 -1.615 -7.627 -1.428 1.00 0.00 N ATOM 470 CA SER A 35 -0.668 -8.267 -2.330 1.00 0.00 C ATOM 471 C SER A 35 0.177 -7.168 -2.971 1.00 0.00 C ATOM 472 O SER A 35 -0.052 -5.990 -2.693 1.00 0.00 O ATOM 473 CB SER A 35 -1.412 -9.115 -3.370 1.00 0.00 C ATOM 474 OG SER A 35 -2.348 -9.967 -2.734 1.00 0.00 O ATOM 0 H SER A 35 -1.861 -6.679 -1.712 1.00 0.00 H new ATOM 0 HA SER A 35 -0.012 -8.951 -1.791 1.00 0.00 H new ATOM 0 HB2 SER A 35 -1.925 -8.465 -4.079 1.00 0.00 H new ATOM 0 HB3 SER A 35 -0.699 -9.709 -3.941 1.00 0.00 H new ATOM 0 HG SER A 35 -2.816 -10.501 -3.409 1.00 0.00 H new ATOM 479 N CYS A 36 1.151 -7.531 -3.808 1.00 0.00 N ATOM 480 CA CYS A 36 2.120 -6.592 -4.351 1.00 0.00 C ATOM 481 C CYS A 36 2.082 -6.551 -5.878 1.00 0.00 C ATOM 482 O CYS A 36 2.845 -7.264 -6.533 1.00 0.00 O ATOM 483 CB CYS A 36 3.516 -6.934 -3.848 1.00 0.00 C ATOM 484 SG CYS A 36 4.779 -5.854 -4.551 1.00 0.00 S ATOM 0 H CYS A 36 1.286 -8.491 -4.126 1.00 0.00 H new ATOM 0 HA CYS A 36 1.853 -5.595 -4.001 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.538 -6.856 -2.761 1.00 0.00 H new ATOM 0 HB3 CYS A 36 3.746 -7.970 -4.098 1.00 0.00 H new ATOM 488 N PRO A 37 1.234 -5.705 -6.482 1.00 0.00 N ATOM 489 CA PRO A 37 1.332 -5.415 -7.901 1.00 0.00 C ATOM 490 C PRO A 37 2.690 -4.772 -8.206 1.00 0.00 C ATOM 491 O PRO A 37 2.888 -3.578 -7.983 1.00 0.00 O ATOM 492 CB PRO A 37 0.152 -4.492 -8.225 1.00 0.00 C ATOM 493 CG PRO A 37 -0.181 -3.844 -6.883 1.00 0.00 C ATOM 494 CD PRO A 37 0.150 -4.944 -5.877 1.00 0.00 C ATOM 0 HA PRO A 37 1.279 -6.311 -8.519 1.00 0.00 H new ATOM 0 HB2 PRO A 37 0.421 -3.747 -8.974 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -0.696 -5.051 -8.621 1.00 0.00 H new ATOM 0 HG2 PRO A 37 0.413 -2.947 -6.710 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -1.229 -3.548 -6.827 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.453 -4.522 -4.919 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -0.717 -5.577 -5.687 1.00 0.00 H new ATOM 499 N TYR A 38 3.617 -5.581 -8.734 1.00 0.00 N ATOM 500 CA TYR A 38 4.834 -5.134 -9.408 1.00 0.00 C ATOM 501 C TYR A 38 4.483 -4.365 -10.677 1.00 0.00 C ATOM 502 O TYR A 38 5.179 -3.421 -11.042 1.00 0.00 O ATOM 503 CB TYR A 38 5.713 -6.332 -9.787 1.00 0.00 C ATOM 504 CG TYR A 38 6.761 -6.693 -8.759 1.00 0.00 C ATOM 505 CD1 TYR A 38 6.375 -7.017 -7.450 1.00 0.00 C ATOM 506 CD2 TYR A 38 8.123 -6.728 -9.117 1.00 0.00 C ATOM 507 CE1 TYR A 38 7.339 -7.423 -6.516 1.00 0.00 C ATOM 508 CE2 TYR A 38 9.082 -7.177 -8.191 1.00 0.00 C ATOM 509 CZ TYR A 38 8.679 -7.559 -6.901 1.00 0.00 C ATOM 510 OH TYR A 38 9.511 -8.274 -6.092 1.00 0.00 O ATOM 0 H TYR A 38 3.534 -6.597 -8.701 1.00 0.00 H new ATOM 0 HA TYR A 38 5.378 -4.486 -8.721 1.00 0.00 H new ATOM 0 HB2 TYR A 38 5.072 -7.198 -9.953 1.00 0.00 H new ATOM 0 HB3 TYR A 38 6.210 -6.117 -10.733 1.00 0.00 H new ATOM 0 HD1 TYR A 38 5.336 -6.954 -7.162 1.00 0.00 H new ATOM 0 HD2 TYR A 38 8.431 -6.410 -10.102 1.00 0.00 H new ATOM 0 HE1 TYR A 38 7.048 -7.631 -5.497 1.00 0.00 H new ATOM 0 HE2 TYR A 38 10.124 -7.228 -8.471 1.00 0.00 H new ATOM 0 HH TYR A 38 10.411 -8.289 -6.480 1.00 0.00 H new ATOM 519 N LEU A 39 3.424 -4.798 -11.362 1.00 0.00 N ATOM 520 CA LEU A 39 2.879 -4.150 -12.538 1.00 0.00 C ATOM 521 C LEU A 39 1.455 -3.738 -12.177 1.00 0.00 C ATOM 522 O LEU A 39 0.720 -4.532 -11.593 1.00 0.00 O ATOM 523 CB LEU A 39 2.919 -5.100 -13.743 1.00 0.00 C ATOM 524 CG LEU A 39 4.348 -5.600 -14.042 1.00 0.00 C ATOM 525 CD1 LEU A 39 4.571 -7.011 -13.484 1.00 0.00 C ATOM 526 CD2 LEU A 39 4.596 -5.620 -15.555 1.00 0.00 C ATOM 0 H LEU A 39 2.910 -5.639 -11.098 1.00 0.00 H new ATOM 0 HA LEU A 39 3.462 -3.276 -12.827 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.269 -5.954 -13.552 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.524 -4.588 -14.620 1.00 0.00 H new ATOM 0 HG LEU A 39 5.044 -4.915 -13.559 1.00 0.00 H new ATOM 0 HD11 LEU A 39 5.587 -7.336 -13.711 1.00 0.00 H new ATOM 0 HD12 LEU A 39 4.425 -7.002 -12.404 1.00 0.00 H new ATOM 0 HD13 LEU A 39 3.860 -7.699 -13.941 1.00 0.00 H new ATOM 0 HD21 LEU A 39 5.607 -5.975 -15.753 1.00 0.00 H new ATOM 0 HD22 LEU A 39 3.878 -6.286 -16.033 1.00 0.00 H new ATOM 0 HD23 LEU A 39 4.479 -4.613 -15.956 1.00 0.00 H new ATOM 537 N GLY A 40 1.097 -2.488 -12.463 1.00 0.00 N ATOM 538 CA GLY A 40 -0.146 -1.869 -12.046 1.00 0.00 C ATOM 539 C GLY A 40 0.028 -0.362 -12.196 1.00 0.00 C ATOM 540 O GLY A 40 1.092 0.086 -12.635 1.00 0.00 O ATOM 0 H GLY A 40 1.689 -1.863 -13.010 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -0.976 -2.223 -12.657 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -0.377 -2.129 -11.013 1.00 0.00 H new ATOM 544 N GLU A 41 -0.989 0.412 -11.821 1.00 0.00 N ATOM 545 CA GLU A 41 -0.995 1.863 -11.909 1.00 0.00 C ATOM 546 C GLU A 41 0.267 2.428 -11.250 1.00 0.00 C ATOM 547 O GLU A 41 1.007 3.201 -11.856 1.00 0.00 O ATOM 548 CB GLU A 41 -2.274 2.444 -11.275 1.00 0.00 C ATOM 549 CG GLU A 41 -3.552 1.621 -11.526 1.00 0.00 C ATOM 550 CD GLU A 41 -3.804 0.617 -10.407 1.00 0.00 C ATOM 551 OE1 GLU A 41 -3.116 -0.430 -10.421 1.00 0.00 O ATOM 552 OE2 GLU A 41 -4.592 0.945 -9.498 1.00 0.00 O ATOM 0 H GLU A 41 -1.854 0.032 -11.437 1.00 0.00 H new ATOM 0 HA GLU A 41 -0.993 2.157 -12.959 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -2.121 2.532 -10.199 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -2.427 3.452 -11.659 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -4.406 2.292 -11.612 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -3.465 1.093 -12.476 1.00 0.00 H new ATOM 557 N HIS A 42 0.535 1.985 -10.019 1.00 0.00 N ATOM 558 CA HIS A 42 1.773 2.239 -9.300 1.00 0.00 C ATOM 559 C HIS A 42 2.602 0.958 -9.287 1.00 0.00 C ATOM 560 O HIS A 42 2.987 0.489 -8.220 1.00 0.00 O ATOM 561 CB HIS A 42 1.451 2.726 -7.883 1.00 0.00 C ATOM 562 CG HIS A 42 2.622 3.288 -7.117 1.00 0.00 C ATOM 563 ND1 HIS A 42 3.746 2.617 -6.687 1.00 0.00 N ATOM 564 CD2 HIS A 42 2.679 4.555 -6.618 1.00 0.00 C ATOM 565 CE1 HIS A 42 4.475 3.481 -5.959 1.00 0.00 C ATOM 566 NE2 HIS A 42 3.868 4.681 -5.883 1.00 0.00 N ATOM 0 H HIS A 42 -0.128 1.423 -9.484 1.00 0.00 H new ATOM 0 HA HIS A 42 2.354 3.019 -9.792 1.00 0.00 H new ATOM 0 HB2 HIS A 42 0.677 3.491 -7.946 1.00 0.00 H new ATOM 0 HB3 HIS A 42 1.032 1.894 -7.316 1.00 0.00 H new ATOM 0 HD1 HIS A 42 3.982 1.644 -6.884 1.00 0.00 H new ATOM 0 HD2 HIS A 42 1.938 5.327 -6.763 1.00 0.00 H new ATOM 0 HE1 HIS A 42 5.422 3.244 -5.496 1.00 0.00 H new ATOM 573 N LYS A 43 2.880 0.410 -10.475 1.00 0.00 N ATOM 574 CA LYS A 43 3.811 -0.686 -10.724 1.00 0.00 C ATOM 575 C LYS A 43 4.916 -0.794 -9.658 1.00 0.00 C ATOM 576 O LYS A 43 5.927 -0.092 -9.753 1.00 0.00 O ATOM 577 CB LYS A 43 4.409 -0.509 -12.132 1.00 0.00 C ATOM 578 CG LYS A 43 4.809 0.947 -12.434 1.00 0.00 C ATOM 579 CD LYS A 43 5.937 1.056 -13.472 1.00 0.00 C ATOM 580 CE LYS A 43 7.263 0.397 -13.051 1.00 0.00 C ATOM 581 NZ LYS A 43 7.650 0.723 -11.663 1.00 0.00 N ATOM 0 H LYS A 43 2.436 0.740 -11.332 1.00 0.00 H new ATOM 0 HA LYS A 43 3.259 -1.624 -10.664 1.00 0.00 H new ATOM 0 HB2 LYS A 43 5.285 -1.150 -12.232 1.00 0.00 H new ATOM 0 HB3 LYS A 43 3.684 -0.843 -12.874 1.00 0.00 H new ATOM 0 HG2 LYS A 43 3.936 1.490 -12.796 1.00 0.00 H new ATOM 0 HG3 LYS A 43 5.125 1.430 -11.510 1.00 0.00 H new ATOM 0 HD2 LYS A 43 5.600 0.601 -14.404 1.00 0.00 H new ATOM 0 HD3 LYS A 43 6.121 2.110 -13.680 1.00 0.00 H new ATOM 0 HE2 LYS A 43 7.175 -0.685 -13.154 1.00 0.00 H new ATOM 0 HE3 LYS A 43 8.054 0.718 -13.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 8.581 0.309 -11.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 7.697 1.756 -11.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 6.945 0.334 -11.005 1.00 0.00 H new ATOM 591 N PHE A 44 4.707 -1.669 -8.669 1.00 0.00 N ATOM 592 CA PHE A 44 5.425 -1.816 -7.408 1.00 0.00 C ATOM 593 C PHE A 44 4.731 -0.970 -6.339 1.00 0.00 C ATOM 594 O PHE A 44 5.138 0.161 -6.062 1.00 0.00 O ATOM 595 CB PHE A 44 6.932 -1.549 -7.524 1.00 0.00 C ATOM 596 CG PHE A 44 7.736 -2.040 -6.335 1.00 0.00 C ATOM 597 CD1 PHE A 44 8.114 -3.394 -6.246 1.00 0.00 C ATOM 598 CD2 PHE A 44 8.142 -1.134 -5.336 1.00 0.00 C ATOM 599 CE1 PHE A 44 8.958 -3.819 -5.205 1.00 0.00 C ATOM 600 CE2 PHE A 44 8.992 -1.559 -4.300 1.00 0.00 C ATOM 601 CZ PHE A 44 9.421 -2.896 -4.251 1.00 0.00 C ATOM 0 H PHE A 44 3.957 -2.357 -8.743 1.00 0.00 H new ATOM 0 HA PHE A 44 5.380 -2.862 -7.103 1.00 0.00 H new ATOM 0 HB2 PHE A 44 7.308 -2.029 -8.428 1.00 0.00 H new ATOM 0 HB3 PHE A 44 7.093 -0.477 -7.642 1.00 0.00 H new ATOM 0 HD1 PHE A 44 7.756 -4.105 -6.976 1.00 0.00 H new ATOM 0 HD2 PHE A 44 7.799 -0.110 -5.366 1.00 0.00 H new ATOM 0 HE1 PHE A 44 9.251 -4.856 -5.138 1.00 0.00 H new ATOM 0 HE2 PHE A 44 9.315 -0.859 -3.543 1.00 0.00 H new ATOM 0 HZ PHE A 44 10.107 -3.215 -3.480 1.00 0.00 H new ATOM 610 N ALA A 45 3.671 -1.525 -5.742 1.00 0.00 N ATOM 611 CA ALA A 45 3.004 -0.956 -4.574 1.00 0.00 C ATOM 612 C ALA A 45 2.539 -2.079 -3.649 1.00 0.00 C ATOM 613 O ALA A 45 2.361 -3.202 -4.111 1.00 0.00 O ATOM 614 CB ALA A 45 1.808 -0.109 -5.015 1.00 0.00 C ATOM 0 H ALA A 45 3.248 -2.396 -6.064 1.00 0.00 H new ATOM 0 HA ALA A 45 3.706 -0.319 -4.036 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.317 0.311 -4.138 1.00 0.00 H new ATOM 0 HB2 ALA A 45 2.153 0.699 -5.660 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.102 -0.734 -5.562 1.00 0.00 H new ATOM 620 N CYS A 46 2.321 -1.774 -2.363 1.00 0.00 N ATOM 621 CA CYS A 46 1.661 -2.679 -1.424 1.00 0.00 C ATOM 622 C CYS A 46 0.168 -2.355 -1.429 1.00 0.00 C ATOM 623 O CYS A 46 -0.246 -1.315 -0.913 1.00 0.00 O ATOM 624 CB CYS A 46 2.229 -2.548 0.000 1.00 0.00 C ATOM 625 SG CYS A 46 3.812 -3.352 0.371 1.00 0.00 S ATOM 0 H CYS A 46 2.601 -0.886 -1.946 1.00 0.00 H new ATOM 0 HA CYS A 46 1.837 -3.708 -1.738 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.336 -1.486 0.219 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.485 -2.943 0.692 1.00 0.00 H new ATOM 629 N TYR A 47 -0.628 -3.230 -2.045 1.00 0.00 N ATOM 630 CA TYR A 47 -2.047 -3.036 -2.289 1.00 0.00 C ATOM 631 C TYR A 47 -2.842 -3.834 -1.252 1.00 0.00 C ATOM 632 O TYR A 47 -2.978 -5.051 -1.383 1.00 0.00 O ATOM 633 CB TYR A 47 -2.325 -3.478 -3.734 1.00 0.00 C ATOM 634 CG TYR A 47 -3.684 -3.178 -4.342 1.00 0.00 C ATOM 635 CD1 TYR A 47 -4.503 -2.137 -3.860 1.00 0.00 C ATOM 636 CD2 TYR A 47 -4.030 -3.823 -5.543 1.00 0.00 C ATOM 637 CE1 TYR A 47 -5.637 -1.739 -4.582 1.00 0.00 C ATOM 638 CE2 TYR A 47 -5.215 -3.481 -6.216 1.00 0.00 C ATOM 639 CZ TYR A 47 -6.032 -2.452 -5.725 1.00 0.00 C ATOM 640 OH TYR A 47 -7.326 -2.406 -6.144 1.00 0.00 O ATOM 0 H TYR A 47 -0.284 -4.123 -2.398 1.00 0.00 H new ATOM 0 HA TYR A 47 -2.352 -1.995 -2.184 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -1.570 -3.018 -4.371 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.171 -4.556 -3.785 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.256 -1.644 -2.931 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -3.382 -4.585 -5.950 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -6.208 -0.882 -4.258 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.497 -4.012 -7.113 1.00 0.00 H new ATOM 0 HH TYR A 47 -7.902 -2.135 -5.399 1.00 0.00 H new ATOM 649 N CYS A 48 -3.337 -3.155 -0.213 1.00 0.00 N ATOM 650 CA CYS A 48 -4.133 -3.753 0.858 1.00 0.00 C ATOM 651 C CYS A 48 -5.614 -3.711 0.482 1.00 0.00 C ATOM 652 O CYS A 48 -6.014 -2.882 -0.338 1.00 0.00 O ATOM 653 CB CYS A 48 -3.911 -3.015 2.181 1.00 0.00 C ATOM 654 SG CYS A 48 -2.227 -2.962 2.843 1.00 0.00 S ATOM 0 H CYS A 48 -3.191 -2.153 -0.092 1.00 0.00 H new ATOM 0 HA CYS A 48 -3.818 -4.788 0.987 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -4.254 -1.988 2.054 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.553 -3.474 2.933 1.00 0.00 H new ATOM 658 N LYS A 49 -6.414 -4.612 1.069 1.00 0.00 N ATOM 659 CA LYS A 49 -7.793 -4.885 0.665 1.00 0.00 C ATOM 660 C LYS A 49 -8.784 -4.790 1.830 1.00 0.00 C ATOM 661 O LYS A 49 -9.799 -5.484 1.816 1.00 0.00 O ATOM 662 CB LYS A 49 -7.826 -6.290 0.037 1.00 0.00 C ATOM 663 CG LYS A 49 -6.979 -6.411 -1.237 1.00 0.00 C ATOM 664 CD LYS A 49 -7.562 -5.504 -2.324 1.00 0.00 C ATOM 665 CE LYS A 49 -6.890 -5.710 -3.678 1.00 0.00 C ATOM 666 NZ LYS A 49 -7.666 -5.043 -4.744 1.00 0.00 N ATOM 0 H LYS A 49 -6.109 -5.183 1.857 1.00 0.00 H new ATOM 0 HA LYS A 49 -8.107 -4.127 -0.053 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -7.472 -7.015 0.770 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -8.858 -6.551 -0.196 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -5.947 -6.130 -1.029 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -6.965 -7.445 -1.580 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -8.631 -5.697 -2.419 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -7.452 -4.463 -2.022 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -5.876 -5.310 -3.653 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -6.807 -6.776 -3.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -8.115 -5.761 -5.348 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -8.400 -4.443 -4.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -7.030 -4.455 -5.320 1.00 0.00 H new ATOM 676 N ASP A 50 -8.492 -3.964 2.842 1.00 0.00 N ATOM 677 CA ASP A 50 -9.311 -3.853 4.052 1.00 0.00 C ATOM 678 C ASP A 50 -8.852 -2.658 4.900 1.00 0.00 C ATOM 679 O ASP A 50 -8.793 -2.700 6.123 1.00 0.00 O ATOM 680 CB ASP A 50 -9.206 -5.183 4.811 1.00 0.00 C ATOM 681 CG ASP A 50 -9.946 -5.213 6.138 1.00 0.00 C ATOM 682 OD1 ASP A 50 -11.123 -4.804 6.152 1.00 0.00 O ATOM 683 OD2 ASP A 50 -9.320 -5.738 7.085 1.00 0.00 O ATOM 0 H ASP A 50 -7.676 -3.351 2.843 1.00 0.00 H new ATOM 0 HA ASP A 50 -10.356 -3.668 3.803 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -9.592 -5.980 4.176 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -8.153 -5.401 4.992 1.00 0.00 H new ATOM 687 N LEU A 51 -8.471 -1.571 4.236 1.00 0.00 N ATOM 688 CA LEU A 51 -7.979 -0.375 4.895 1.00 0.00 C ATOM 689 C LEU A 51 -9.163 0.490 5.336 1.00 0.00 C ATOM 690 O LEU A 51 -10.017 0.789 4.498 1.00 0.00 O ATOM 691 CB LEU A 51 -7.067 0.388 3.923 1.00 0.00 C ATOM 692 CG LEU A 51 -5.687 -0.268 3.741 1.00 0.00 C ATOM 693 CD1 LEU A 51 -4.952 0.469 2.619 1.00 0.00 C ATOM 694 CD2 LEU A 51 -4.769 -0.255 4.973 1.00 0.00 C ATOM 0 H LEU A 51 -8.497 -1.499 3.219 1.00 0.00 H new ATOM 0 HA LEU A 51 -7.403 -0.639 5.782 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -7.559 0.458 2.953 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.932 1.407 4.286 1.00 0.00 H new ATOM 0 HG LEU A 51 -5.894 -1.317 3.527 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -3.969 0.021 2.472 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -5.527 0.393 1.696 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -4.835 1.519 2.889 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -3.826 -0.743 4.729 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -4.577 0.775 5.273 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -5.252 -0.788 5.792 1.00 0.00 H new ATOM 705 N PRO A 52 -9.234 0.914 6.612 1.00 0.00 N ATOM 706 CA PRO A 52 -10.218 1.882 7.072 1.00 0.00 C ATOM 707 C PRO A 52 -9.854 3.256 6.506 1.00 0.00 C ATOM 708 O PRO A 52 -8.677 3.614 6.451 1.00 0.00 O ATOM 709 CB PRO A 52 -10.147 1.839 8.599 1.00 0.00 C ATOM 710 CG PRO A 52 -8.686 1.478 8.867 1.00 0.00 C ATOM 711 CD PRO A 52 -8.339 0.550 7.702 1.00 0.00 C ATOM 0 HA PRO A 52 -11.234 1.666 6.742 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -10.413 2.799 9.042 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -10.829 1.096 9.014 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -8.049 2.362 8.882 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -8.564 0.980 9.829 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -7.297 0.670 7.406 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -8.473 -0.495 7.983 1.00 0.00 H new ATOM 716 N ASP A 53 -10.850 4.015 6.037 1.00 0.00 N ATOM 717 CA ASP A 53 -10.611 5.113 5.105 1.00 0.00 C ATOM 718 C ASP A 53 -9.635 6.179 5.616 1.00 0.00 C ATOM 719 O ASP A 53 -8.937 6.819 4.832 1.00 0.00 O ATOM 720 CB ASP A 53 -11.930 5.755 4.674 1.00 0.00 C ATOM 721 CG ASP A 53 -11.693 6.799 3.587 1.00 0.00 C ATOM 722 OD1 ASP A 53 -10.863 6.508 2.693 1.00 0.00 O ATOM 723 OD2 ASP A 53 -12.338 7.862 3.667 1.00 0.00 O ATOM 0 H ASP A 53 -11.830 3.886 6.290 1.00 0.00 H new ATOM 0 HA ASP A 53 -10.124 4.659 4.242 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -12.610 4.987 4.305 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -12.411 6.221 5.534 1.00 0.00 H new ATOM 727 N ASN A 54 -9.566 6.357 6.934 1.00 0.00 N ATOM 728 CA ASN A 54 -8.637 7.290 7.561 1.00 0.00 C ATOM 729 C ASN A 54 -7.191 7.108 7.078 1.00 0.00 C ATOM 730 O ASN A 54 -6.449 8.086 7.028 1.00 0.00 O ATOM 731 CB ASN A 54 -8.707 7.183 9.088 1.00 0.00 C ATOM 732 CG ASN A 54 -8.195 5.845 9.588 1.00 0.00 C ATOM 733 OD1 ASN A 54 -8.903 4.848 9.527 1.00 0.00 O ATOM 734 ND2 ASN A 54 -6.974 5.809 10.104 1.00 0.00 N ATOM 0 H ASN A 54 -10.156 5.855 7.598 1.00 0.00 H new ATOM 0 HA ASN A 54 -8.950 8.289 7.257 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -8.120 7.986 9.535 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -9.738 7.322 9.414 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -6.599 4.932 10.465 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -6.410 6.658 10.140 1.00 0.00 H new ATOM 740 N VAL A 55 -6.761 5.882 6.751 1.00 0.00 N ATOM 741 CA VAL A 55 -5.400 5.667 6.275 1.00 0.00 C ATOM 742 C VAL A 55 -5.299 6.109 4.802 1.00 0.00 C ATOM 743 O VAL A 55 -6.132 5.705 3.980 1.00 0.00 O ATOM 744 CB VAL A 55 -4.969 4.213 6.533 1.00 0.00 C ATOM 745 CG1 VAL A 55 -5.587 3.227 5.544 1.00 0.00 C ATOM 746 CG2 VAL A 55 -3.444 4.050 6.504 1.00 0.00 C ATOM 0 H VAL A 55 -7.332 5.038 6.808 1.00 0.00 H new ATOM 0 HA VAL A 55 -4.692 6.282 6.831 1.00 0.00 H new ATOM 0 HB VAL A 55 -5.339 3.982 7.532 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -5.247 2.218 5.776 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -6.674 3.270 5.619 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -5.282 3.489 4.531 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -3.186 3.008 6.691 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -3.065 4.348 5.527 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -2.996 4.678 7.274 1.00 0.00 H new ATOM 756 N PRO A 56 -4.327 6.966 4.447 1.00 0.00 N ATOM 757 CA PRO A 56 -4.270 7.572 3.128 1.00 0.00 C ATOM 758 C PRO A 56 -3.943 6.544 2.045 1.00 0.00 C ATOM 759 O PRO A 56 -3.256 5.551 2.289 1.00 0.00 O ATOM 760 CB PRO A 56 -3.199 8.664 3.216 1.00 0.00 C ATOM 761 CG PRO A 56 -2.280 8.162 4.330 1.00 0.00 C ATOM 762 CD PRO A 56 -3.259 7.484 5.287 1.00 0.00 C ATOM 0 HA PRO A 56 -5.236 7.989 2.844 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -2.664 8.780 2.274 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -3.632 9.635 3.458 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -1.531 7.465 3.955 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -1.742 8.979 4.811 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -2.773 6.682 5.843 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -3.645 8.192 6.021 1.00 0.00 H new ATOM 767 N ILE A 57 -4.432 6.814 0.834 1.00 0.00 N ATOM 768 CA ILE A 57 -4.126 6.052 -0.365 1.00 0.00 C ATOM 769 C ILE A 57 -2.911 6.699 -1.030 1.00 0.00 C ATOM 770 O ILE A 57 -2.773 7.921 -1.001 1.00 0.00 O ATOM 771 CB ILE A 57 -5.359 6.008 -1.293 1.00 0.00 C ATOM 772 CG1 ILE A 57 -5.582 7.311 -2.083 1.00 0.00 C ATOM 773 CG2 ILE A 57 -6.607 5.665 -0.466 1.00 0.00 C ATOM 774 CD1 ILE A 57 -6.843 7.261 -2.953 1.00 0.00 C ATOM 0 H ILE A 57 -5.069 7.592 0.661 1.00 0.00 H new ATOM 0 HA ILE A 57 -3.884 5.016 -0.127 1.00 0.00 H new ATOM 0 HB ILE A 57 -5.171 5.234 -2.037 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -5.658 8.146 -1.386 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -4.715 7.501 -2.716 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -7.479 5.633 -1.119 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -6.473 4.693 0.008 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -6.756 6.425 0.301 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -6.953 8.204 -3.488 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -6.758 6.444 -3.670 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -7.716 7.099 -2.320 1.00 0.00 H new ATOM 785 N ARG A 58 -2.040 5.898 -1.640 1.00 0.00 N ATOM 786 CA ARG A 58 -0.917 6.400 -2.414 1.00 0.00 C ATOM 787 C ARG A 58 -1.476 7.062 -3.680 1.00 0.00 C ATOM 788 O ARG A 58 -1.667 6.382 -4.687 1.00 0.00 O ATOM 789 CB ARG A 58 0.020 5.220 -2.740 1.00 0.00 C ATOM 790 CG ARG A 58 1.455 5.609 -3.111 1.00 0.00 C ATOM 791 CD ARG A 58 1.547 6.781 -4.092 1.00 0.00 C ATOM 792 NE ARG A 58 2.913 6.924 -4.612 1.00 0.00 N ATOM 793 CZ ARG A 58 3.408 8.022 -5.195 1.00 0.00 C ATOM 794 NH1 ARG A 58 2.666 9.121 -5.293 1.00 0.00 N ATOM 795 NH2 ARG A 58 4.641 8.005 -5.710 1.00 0.00 N ATOM 0 H ARG A 58 -2.097 4.880 -1.609 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.339 7.142 -1.863 1.00 0.00 H new ATOM 0 HB2 ARG A 58 0.053 4.554 -1.878 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -0.410 4.652 -3.565 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.998 5.866 -2.201 1.00 0.00 H new ATOM 0 HG3 ARG A 58 1.954 4.744 -3.546 1.00 0.00 H new ATOM 0 HD2 ARG A 58 0.854 6.624 -4.918 1.00 0.00 H new ATOM 0 HD3 ARG A 58 1.245 7.702 -3.593 1.00 0.00 H new ATOM 0 HE ARG A 58 3.535 6.121 -4.521 1.00 0.00 H new ATOM 0 HH11 ARG A 58 1.716 9.129 -4.923 1.00 0.00 H new ATOM 0 HH12 ARG A 58 3.047 9.956 -5.738 1.00 0.00 H new ATOM 0 HH21 ARG A 58 5.204 7.156 -5.658 1.00 0.00 H new ATOM 0 HH22 ARG A 58 5.020 8.841 -6.155 1.00 0.00 H new ATOM 806 N VAL A 59 -1.743 8.375 -3.672 1.00 0.00 N ATOM 807 CA VAL A 59 -2.272 8.999 -4.884 1.00 0.00 C ATOM 808 C VAL A 59 -1.160 9.028 -5.944 1.00 0.00 C ATOM 809 O VAL A 59 -0.001 9.273 -5.583 1.00 0.00 O ATOM 810 CB VAL A 59 -2.932 10.372 -4.639 1.00 0.00 C ATOM 811 CG1 VAL A 59 -4.118 10.239 -3.679 1.00 0.00 C ATOM 812 CG2 VAL A 59 -2.000 11.476 -4.130 1.00 0.00 C ATOM 0 H VAL A 59 -1.608 8.999 -2.877 1.00 0.00 H new ATOM 0 HA VAL A 59 -3.098 8.394 -5.258 1.00 0.00 H new ATOM 0 HB VAL A 59 -3.256 10.689 -5.630 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.569 11.219 -3.520 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -4.859 9.564 -4.107 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.771 9.840 -2.726 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -2.567 12.396 -3.992 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.563 11.173 -3.178 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -1.205 11.645 -4.857 1.00 0.00 H new ATOM 822 N PRO A 60 -1.462 8.755 -7.225 1.00 0.00 N ATOM 823 CA PRO A 60 -0.464 8.645 -8.279 1.00 0.00 C ATOM 824 C PRO A 60 0.048 10.032 -8.686 1.00 0.00 C ATOM 825 O PRO A 60 -0.272 10.545 -9.755 1.00 0.00 O ATOM 826 CB PRO A 60 -1.169 7.905 -9.422 1.00 0.00 C ATOM 827 CG PRO A 60 -2.626 8.334 -9.257 1.00 0.00 C ATOM 828 CD PRO A 60 -2.779 8.406 -7.738 1.00 0.00 C ATOM 0 HA PRO A 60 0.426 8.100 -7.965 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -0.771 8.192 -10.395 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -1.054 6.825 -9.336 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -2.822 9.296 -9.731 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -3.314 7.614 -9.701 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -3.520 9.153 -7.454 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -3.117 7.452 -7.333 1.00 0.00 H new ATOM 833 N GLY A 61 0.860 10.639 -7.821 1.00 0.00 N ATOM 834 CA GLY A 61 1.524 11.906 -8.077 1.00 0.00 C ATOM 835 C GLY A 61 2.723 12.046 -7.144 1.00 0.00 C ATOM 836 O GLY A 61 3.451 11.077 -6.922 1.00 0.00 O ATOM 0 H GLY A 61 1.076 10.250 -6.903 1.00 0.00 H new ATOM 0 HA2 GLY A 61 1.850 11.955 -9.116 1.00 0.00 H new ATOM 0 HA3 GLY A 61 0.829 12.731 -7.921 1.00 0.00 H new ATOM 840 N LYS A 62 2.907 13.230 -6.556 1.00 0.00 N ATOM 841 CA LYS A 62 4.009 13.492 -5.637 1.00 0.00 C ATOM 842 C LYS A 62 4.020 12.510 -4.459 1.00 0.00 C ATOM 843 O LYS A 62 2.985 11.950 -4.103 1.00 0.00 O ATOM 844 CB LYS A 62 3.969 14.958 -5.168 1.00 0.00 C ATOM 845 CG LYS A 62 3.003 15.277 -4.012 1.00 0.00 C ATOM 846 CD LYS A 62 1.521 14.998 -4.303 1.00 0.00 C ATOM 847 CE LYS A 62 0.685 15.385 -3.072 1.00 0.00 C ATOM 848 NZ LYS A 62 -0.750 15.074 -3.243 1.00 0.00 N ATOM 0 H LYS A 62 2.295 14.032 -6.706 1.00 0.00 H new ATOM 0 HA LYS A 62 4.945 13.332 -6.172 1.00 0.00 H new ATOM 0 HB2 LYS A 62 4.975 15.248 -4.864 1.00 0.00 H new ATOM 0 HB3 LYS A 62 3.702 15.583 -6.020 1.00 0.00 H new ATOM 0 HG2 LYS A 62 3.301 14.696 -3.140 1.00 0.00 H new ATOM 0 HG3 LYS A 62 3.113 16.329 -3.747 1.00 0.00 H new ATOM 0 HD2 LYS A 62 1.195 15.568 -5.173 1.00 0.00 H new ATOM 0 HD3 LYS A 62 1.376 13.944 -4.540 1.00 0.00 H new ATOM 0 HE2 LYS A 62 1.066 14.858 -2.197 1.00 0.00 H new ATOM 0 HE3 LYS A 62 0.802 16.451 -2.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 -1.270 15.353 -2.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 -1.123 15.597 -4.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 -0.867 14.053 -3.402 1.00 0.00 H new ATOM 858 N CYS A 63 5.182 12.331 -3.835 1.00 0.00 N ATOM 859 CA CYS A 63 5.364 11.693 -2.535 1.00 0.00 C ATOM 860 C CYS A 63 6.594 12.398 -1.957 1.00 0.00 C ATOM 861 O CYS A 63 7.449 12.820 -2.737 1.00 0.00 O ATOM 862 CB CYS A 63 5.567 10.170 -2.688 1.00 0.00 C ATOM 863 SG CYS A 63 7.072 9.452 -1.962 1.00 0.00 S ATOM 0 H CYS A 63 6.064 12.642 -4.242 1.00 0.00 H new ATOM 0 HA CYS A 63 4.498 11.788 -1.880 1.00 0.00 H new ATOM 0 HB2 CYS A 63 4.706 9.669 -2.245 1.00 0.00 H new ATOM 0 HB3 CYS A 63 5.560 9.934 -3.752 1.00 0.00 H new ATOM 867 N HIS A 64 6.653 12.633 -0.644 1.00 0.00 N ATOM 868 CA HIS A 64 7.706 13.446 -0.044 1.00 0.00 C ATOM 869 C HIS A 64 7.885 13.080 1.424 1.00 0.00 C ATOM 870 O HIS A 64 7.273 12.125 1.896 1.00 0.00 O ATOM 871 CB HIS A 64 7.398 14.941 -0.224 1.00 0.00 C ATOM 872 CG HIS A 64 6.013 15.366 0.207 1.00 0.00 C ATOM 873 ND1 HIS A 64 5.695 16.140 1.301 1.00 0.00 N ATOM 874 CD2 HIS A 64 4.854 15.145 -0.488 1.00 0.00 C ATOM 875 CE1 HIS A 64 4.369 16.366 1.264 1.00 0.00 C ATOM 876 NE2 HIS A 64 3.811 15.778 0.192 1.00 0.00 N ATOM 0 H HIS A 64 5.977 12.267 0.026 1.00 0.00 H new ATOM 0 HA HIS A 64 8.647 13.241 -0.553 1.00 0.00 H new ATOM 0 HB2 HIS A 64 8.130 15.518 0.341 1.00 0.00 H new ATOM 0 HB3 HIS A 64 7.530 15.200 -1.275 1.00 0.00 H new ATOM 0 HD2 HIS A 64 4.762 14.579 -1.403 1.00 0.00 H new ATOM 0 HE1 HIS A 64 3.826 16.943 1.998 1.00 0.00 H new ATOM 0 HE2 HIS A 64 2.826 15.791 -0.072 1.00 0.00 H new