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 14 TYR OH : rot -136:sc= 0.838 USER MOD Set 1.2: A 29 ASN : amide:sc= 0.928 X(o=1.8,f=1.6) USER MOD Single : A 1 VAL N :NH3+ 178:sc= -0.408 (180deg=-0.427) USER MOD Single : A 5 TYR OH : rot -99:sc= 1.21 USER MOD Single : A 8 GLN : amide:sc= 0.911 K(o=0.91,f=0) USER MOD Single : A 9 ASN : amide:sc= 0.375 K(o=0.37,f=-3!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 1.97 K(o=2,f=-8.2!) USER MOD Single : A 15 HIS : no HE2:sc= 0.305 K(o=0.31,f=-4.1!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0.413 K(o=0.41,f=-5.8!) USER MOD Single : A 27 THR OG1 : rot 9:sc= 0.575 USER MOD Single : A 28 LYS NZ :NH3+ -150:sc= 1.28 (180deg=0.624) USER MOD Single : A 32 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0123) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 31:sc= 0.731 USER MOD Single : A 42 HIS : no HE2:sc= -0.663 K(o=-0.66,f=-8.2!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 TYR OH : rot -58:sc= 1.11 USER MOD Single : A 49 LYS NZ :NH3+ 170:sc= 1.12 (180deg=0.909) USER MOD Single : A 54 ASN : amide:sc= -0.0281 X(o=-0.028,f=-0.084) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 HIS : no HE2:sc= -0.0051 K(o=-0.0051,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -13.983 1.235 5.356 1.00 0.00 N ATOM 2 CA VAL A 1 -12.912 0.388 4.862 1.00 0.00 C ATOM 3 C VAL A 1 -12.849 0.507 3.340 1.00 0.00 C ATOM 4 O VAL A 1 -13.824 0.933 2.718 1.00 0.00 O ATOM 5 CB VAL A 1 -13.109 -1.071 5.313 1.00 0.00 C ATOM 6 CG1 VAL A 1 -12.973 -1.204 6.835 1.00 0.00 C ATOM 7 CG2 VAL A 1 -14.464 -1.640 4.867 1.00 0.00 C ATOM 0 H1 VAL A 1 -14.056 1.135 6.389 1.00 0.00 H new ATOM 0 H2 VAL A 1 -13.779 2.227 5.118 1.00 0.00 H new ATOM 0 H3 VAL A 1 -14.881 0.951 4.916 1.00 0.00 H new ATOM 0 HA VAL A 1 -11.961 0.718 5.281 1.00 0.00 H new ATOM 0 HB VAL A 1 -12.322 -1.650 4.830 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -13.117 -2.245 7.124 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -11.980 -0.877 7.142 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -13.726 -0.585 7.323 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -14.556 -2.671 5.209 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -15.268 -1.042 5.296 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -14.531 -1.611 3.779 1.00 0.00 H new ATOM 17 N ARG A 2 -11.709 0.156 2.743 1.00 0.00 N ATOM 18 CA ARG A 2 -11.508 0.176 1.301 1.00 0.00 C ATOM 19 C ARG A 2 -10.297 -0.683 0.965 1.00 0.00 C ATOM 20 O ARG A 2 -9.557 -1.079 1.861 1.00 0.00 O ATOM 21 CB ARG A 2 -11.311 1.616 0.799 1.00 0.00 C ATOM 22 CG ARG A 2 -10.207 2.353 1.572 1.00 0.00 C ATOM 23 CD ARG A 2 -9.965 3.741 0.968 1.00 0.00 C ATOM 24 NE ARG A 2 -9.531 4.738 1.956 1.00 0.00 N ATOM 25 CZ ARG A 2 -8.336 4.878 2.545 1.00 0.00 C ATOM 26 NH1 ARG A 2 -7.405 3.927 2.510 1.00 0.00 N ATOM 27 NH2 ARG A 2 -8.100 5.992 3.225 1.00 0.00 N ATOM 0 H ARG A 2 -10.887 -0.155 3.261 1.00 0.00 H new ATOM 0 HA ARG A 2 -12.390 -0.227 0.803 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -11.060 1.598 -0.262 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -12.248 2.164 0.896 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -10.491 2.450 2.620 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -9.285 1.772 1.544 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -9.210 3.662 0.186 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -10.882 4.087 0.492 1.00 0.00 H new ATOM 0 HE ARG A 2 -10.239 5.419 2.232 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.589 3.051 2.021 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.508 4.075 2.972 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.819 6.713 3.288 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.200 6.128 3.685 1.00 0.00 H new ATOM 38 N ASP A 3 -10.061 -0.898 -0.327 1.00 0.00 N ATOM 39 CA ASP A 3 -8.863 -1.562 -0.817 1.00 0.00 C ATOM 40 C ASP A 3 -8.070 -0.500 -1.564 1.00 0.00 C ATOM 41 O ASP A 3 -8.624 0.163 -2.444 1.00 0.00 O ATOM 42 CB ASP A 3 -9.177 -2.748 -1.741 1.00 0.00 C ATOM 43 CG ASP A 3 -9.994 -3.869 -1.118 1.00 0.00 C ATOM 44 OD1 ASP A 3 -10.345 -3.775 0.076 1.00 0.00 O ATOM 45 OD2 ASP A 3 -10.168 -4.876 -1.839 1.00 0.00 O ATOM 0 H ASP A 3 -10.703 -0.613 -1.067 1.00 0.00 H new ATOM 0 HA ASP A 3 -8.303 -1.984 0.018 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -9.713 -2.374 -2.613 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -8.236 -3.165 -2.100 1.00 0.00 H new ATOM 49 N ALA A 4 -6.804 -0.292 -1.210 1.00 0.00 N ATOM 50 CA ALA A 4 -6.065 0.873 -1.674 1.00 0.00 C ATOM 51 C ALA A 4 -4.568 0.629 -1.593 1.00 0.00 C ATOM 52 O ALA A 4 -4.117 -0.217 -0.824 1.00 0.00 O ATOM 53 CB ALA A 4 -6.440 2.092 -0.830 1.00 0.00 C ATOM 0 H ALA A 4 -6.271 -0.916 -0.604 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.327 1.058 -2.716 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -5.885 2.962 -1.180 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.509 2.283 -0.922 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.194 1.901 0.215 1.00 0.00 H new ATOM 59 N TYR A 5 -3.797 1.403 -2.362 1.00 0.00 N ATOM 60 CA TYR A 5 -2.355 1.428 -2.218 1.00 0.00 C ATOM 61 C TYR A 5 -2.053 2.127 -0.906 1.00 0.00 C ATOM 62 O TYR A 5 -2.422 3.287 -0.750 1.00 0.00 O ATOM 63 CB TYR A 5 -1.705 2.147 -3.406 1.00 0.00 C ATOM 64 CG TYR A 5 -1.687 1.303 -4.660 1.00 0.00 C ATOM 65 CD1 TYR A 5 -0.938 0.115 -4.662 1.00 0.00 C ATOM 66 CD2 TYR A 5 -2.514 1.612 -5.756 1.00 0.00 C ATOM 67 CE1 TYR A 5 -1.064 -0.794 -5.721 1.00 0.00 C ATOM 68 CE2 TYR A 5 -2.629 0.705 -6.824 1.00 0.00 C ATOM 69 CZ TYR A 5 -1.933 -0.518 -6.785 1.00 0.00 C ATOM 70 OH TYR A 5 -2.101 -1.446 -7.765 1.00 0.00 O ATOM 0 H TYR A 5 -4.157 2.019 -3.090 1.00 0.00 H new ATOM 0 HA TYR A 5 -1.944 0.419 -2.208 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.244 3.073 -3.604 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -0.684 2.423 -3.144 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.264 -0.098 -3.846 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -3.059 2.544 -5.777 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.490 -1.709 -5.717 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.251 0.946 -7.674 1.00 0.00 H new ATOM 0 HH TYR A 5 -1.542 -1.213 -8.536 1.00 0.00 H new ATOM 79 N ILE A 6 -1.440 1.432 0.050 1.00 0.00 N ATOM 80 CA ILE A 6 -1.158 2.044 1.335 1.00 0.00 C ATOM 81 C ILE A 6 -0.078 3.115 1.179 1.00 0.00 C ATOM 82 O ILE A 6 0.794 3.000 0.317 1.00 0.00 O ATOM 83 CB ILE A 6 -0.781 0.953 2.342 1.00 0.00 C ATOM 84 CG1 ILE A 6 -0.851 1.507 3.768 1.00 0.00 C ATOM 85 CG2 ILE A 6 0.594 0.343 2.037 1.00 0.00 C ATOM 86 CD1 ILE A 6 -0.822 0.382 4.801 1.00 0.00 C ATOM 0 H ILE A 6 -1.136 0.463 -0.042 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.043 2.550 1.721 1.00 0.00 H new ATOM 0 HB ILE A 6 -1.504 0.143 2.252 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -0.013 2.183 3.940 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.763 2.092 3.889 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.823 -0.426 2.775 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.582 -0.101 1.042 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.355 1.122 2.078 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.873 0.807 5.803 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.674 -0.279 4.643 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.102 -0.186 4.694 1.00 0.00 H new ATOM 97 N ALA A 7 -0.128 4.150 2.019 1.00 0.00 N ATOM 98 CA ALA A 7 0.879 5.194 2.048 1.00 0.00 C ATOM 99 C ALA A 7 1.100 5.658 3.483 1.00 0.00 C ATOM 100 O ALA A 7 0.221 5.493 4.327 1.00 0.00 O ATOM 101 CB ALA A 7 0.421 6.361 1.178 1.00 0.00 C ATOM 0 H ALA A 7 -0.876 4.282 2.700 1.00 0.00 H new ATOM 0 HA ALA A 7 1.820 4.806 1.659 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.175 7.147 1.198 1.00 0.00 H new ATOM 0 HB2 ALA A 7 0.281 6.018 0.153 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -0.521 6.753 1.561 1.00 0.00 H new ATOM 107 N GLN A 8 2.267 6.254 3.736 1.00 0.00 N ATOM 108 CA GLN A 8 2.611 6.928 4.976 1.00 0.00 C ATOM 109 C GLN A 8 3.046 8.357 4.642 1.00 0.00 C ATOM 110 O GLN A 8 3.066 8.744 3.469 1.00 0.00 O ATOM 111 CB GLN A 8 3.731 6.131 5.656 1.00 0.00 C ATOM 112 CG GLN A 8 5.065 6.289 4.910 1.00 0.00 C ATOM 113 CD GLN A 8 5.860 4.992 4.884 1.00 0.00 C ATOM 114 OE1 GLN A 8 6.614 4.689 5.803 1.00 0.00 O ATOM 115 NE2 GLN A 8 5.695 4.218 3.819 1.00 0.00 N ATOM 0 H GLN A 8 3.023 6.278 3.052 1.00 0.00 H new ATOM 0 HA GLN A 8 1.764 6.983 5.660 1.00 0.00 H new ATOM 0 HB2 GLN A 8 3.846 6.469 6.686 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.457 5.077 5.695 1.00 0.00 H new ATOM 0 HG2 GLN A 8 4.873 6.617 3.888 1.00 0.00 H new ATOM 0 HG3 GLN A 8 5.658 7.068 5.389 1.00 0.00 H new ATOM 0 HE21 GLN A 8 5.059 4.504 3.075 1.00 0.00 H new ATOM 0 HE22 GLN A 8 6.204 3.337 3.745 1.00 0.00 H new ATOM 122 N ASN A 9 3.431 9.112 5.676 1.00 0.00 N ATOM 123 CA ASN A 9 4.036 10.438 5.590 1.00 0.00 C ATOM 124 C ASN A 9 5.109 10.481 4.493 1.00 0.00 C ATOM 125 O ASN A 9 6.163 9.878 4.672 1.00 0.00 O ATOM 126 CB ASN A 9 4.676 10.791 6.941 1.00 0.00 C ATOM 127 CG ASN A 9 3.646 10.812 8.064 1.00 0.00 C ATOM 128 OD1 ASN A 9 3.103 9.768 8.416 1.00 0.00 O ATOM 129 ND2 ASN A 9 3.349 11.982 8.623 1.00 0.00 N ATOM 0 H ASN A 9 3.323 8.797 6.640 1.00 0.00 H new ATOM 0 HA ASN A 9 3.258 11.160 5.342 1.00 0.00 H new ATOM 0 HB2 ASN A 9 5.455 10.066 7.175 1.00 0.00 H new ATOM 0 HB3 ASN A 9 5.159 11.766 6.871 1.00 0.00 H new ATOM 0 HD21 ASN A 9 2.652 12.030 9.367 1.00 0.00 H new ATOM 0 HD22 ASN A 9 3.818 12.831 8.308 1.00 0.00 H new ATOM 135 N TYR A 10 4.909 11.171 3.365 1.00 0.00 N ATOM 136 CA TYR A 10 3.680 11.785 2.884 1.00 0.00 C ATOM 137 C TYR A 10 3.429 11.306 1.455 1.00 0.00 C ATOM 138 O TYR A 10 4.048 11.797 0.517 1.00 0.00 O ATOM 139 CB TYR A 10 3.774 13.317 2.987 1.00 0.00 C ATOM 140 CG TYR A 10 2.694 13.914 3.865 1.00 0.00 C ATOM 141 CD1 TYR A 10 1.404 14.117 3.342 1.00 0.00 C ATOM 142 CD2 TYR A 10 2.940 14.142 5.232 1.00 0.00 C ATOM 143 CE1 TYR A 10 0.365 14.557 4.180 1.00 0.00 C ATOM 144 CE2 TYR A 10 1.899 14.578 6.069 1.00 0.00 C ATOM 145 CZ TYR A 10 0.613 14.787 5.544 1.00 0.00 C ATOM 146 OH TYR A 10 -0.391 15.202 6.365 1.00 0.00 O ATOM 0 H TYR A 10 5.677 11.324 2.711 1.00 0.00 H new ATOM 0 HA TYR A 10 2.832 11.487 3.500 1.00 0.00 H new ATOM 0 HB2 TYR A 10 4.751 13.590 3.385 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.704 13.749 1.989 1.00 0.00 H new ATOM 0 HD1 TYR A 10 1.212 13.934 2.295 1.00 0.00 H new ATOM 0 HD2 TYR A 10 3.928 13.982 5.637 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.623 14.718 3.776 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.088 14.753 7.118 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.045 15.311 7.275 1.00 0.00 H new ATOM 155 N ASN A 11 2.523 10.336 1.314 1.00 0.00 N ATOM 156 CA ASN A 11 2.140 9.662 0.077 1.00 0.00 C ATOM 157 C ASN A 11 3.153 8.577 -0.289 1.00 0.00 C ATOM 158 O ASN A 11 3.244 8.177 -1.449 1.00 0.00 O ATOM 159 CB ASN A 11 1.956 10.635 -1.104 1.00 0.00 C ATOM 160 CG ASN A 11 0.861 10.168 -2.065 1.00 0.00 C ATOM 161 OD1 ASN A 11 -0.170 9.642 -1.661 1.00 0.00 O ATOM 162 ND2 ASN A 11 1.061 10.340 -3.365 1.00 0.00 N ATOM 0 H ASN A 11 2.004 9.979 2.116 1.00 0.00 H new ATOM 0 HA ASN A 11 1.171 9.201 0.267 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.706 11.625 -0.723 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.897 10.730 -1.645 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.355 10.034 -4.034 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.921 10.778 -3.695 1.00 0.00 H new ATOM 168 N CYS A 12 3.959 8.121 0.672 1.00 0.00 N ATOM 169 CA CYS A 12 5.119 7.293 0.370 1.00 0.00 C ATOM 170 C CYS A 12 4.807 5.839 0.701 1.00 0.00 C ATOM 171 O CYS A 12 4.263 5.539 1.763 1.00 0.00 O ATOM 172 CB CYS A 12 6.338 7.797 1.135 1.00 0.00 C ATOM 173 SG CYS A 12 6.820 9.515 0.802 1.00 0.00 S ATOM 0 H CYS A 12 3.826 8.313 1.665 1.00 0.00 H new ATOM 0 HA CYS A 12 5.350 7.357 -0.693 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.142 7.694 2.202 1.00 0.00 H new ATOM 0 HB3 CYS A 12 7.184 7.150 0.902 1.00 0.00 H new ATOM 177 N VAL A 13 5.146 4.934 -0.215 1.00 0.00 N ATOM 178 CA VAL A 13 4.951 3.503 -0.027 1.00 0.00 C ATOM 179 C VAL A 13 6.039 2.964 0.899 1.00 0.00 C ATOM 180 O VAL A 13 7.138 3.515 0.957 1.00 0.00 O ATOM 181 CB VAL A 13 4.935 2.760 -1.377 1.00 0.00 C ATOM 182 CG1 VAL A 13 3.780 3.255 -2.251 1.00 0.00 C ATOM 183 CG2 VAL A 13 6.253 2.882 -2.158 1.00 0.00 C ATOM 0 H VAL A 13 5.566 5.177 -1.112 1.00 0.00 H new ATOM 0 HA VAL A 13 3.979 3.332 0.436 1.00 0.00 H new ATOM 0 HB VAL A 13 4.800 1.706 -1.135 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.786 2.718 -3.200 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.834 3.077 -1.739 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.896 4.323 -2.437 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.171 2.335 -3.098 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.457 3.932 -2.366 1.00 0.00 H new ATOM 0 HG23 VAL A 13 7.067 2.465 -1.565 1.00 0.00 H new ATOM 193 N TYR A 14 5.738 1.887 1.625 1.00 0.00 N ATOM 194 CA TYR A 14 6.751 1.153 2.367 1.00 0.00 C ATOM 195 C TYR A 14 7.587 0.324 1.385 1.00 0.00 C ATOM 196 O TYR A 14 7.238 0.209 0.207 1.00 0.00 O ATOM 197 CB TYR A 14 6.079 0.261 3.416 1.00 0.00 C ATOM 198 CG TYR A 14 5.176 0.993 4.393 1.00 0.00 C ATOM 199 CD1 TYR A 14 5.692 1.491 5.604 1.00 0.00 C ATOM 200 CD2 TYR A 14 3.791 1.054 4.154 1.00 0.00 C ATOM 201 CE1 TYR A 14 4.818 1.971 6.597 1.00 0.00 C ATOM 202 CE2 TYR A 14 2.920 1.528 5.148 1.00 0.00 C ATOM 203 CZ TYR A 14 3.428 1.943 6.391 1.00 0.00 C ATOM 204 OH TYR A 14 2.592 2.204 7.438 1.00 0.00 O ATOM 0 H TYR A 14 4.796 1.506 1.712 1.00 0.00 H new ATOM 0 HA TYR A 14 7.412 1.845 2.889 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.492 -0.501 2.902 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.854 -0.259 3.979 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.759 1.505 5.771 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.396 0.735 3.201 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.217 2.362 7.521 1.00 0.00 H new ATOM 0 HE2 TYR A 14 1.858 1.574 4.957 1.00 0.00 H new ATOM 0 HH TYR A 14 1.856 1.557 7.438 1.00 0.00 H new ATOM 213 N HIS A 15 8.685 -0.271 1.860 1.00 0.00 N ATOM 214 CA HIS A 15 9.588 -1.044 1.018 1.00 0.00 C ATOM 215 C HIS A 15 8.960 -2.392 0.660 1.00 0.00 C ATOM 216 O HIS A 15 9.404 -3.435 1.138 1.00 0.00 O ATOM 217 CB HIS A 15 10.949 -1.200 1.714 1.00 0.00 C ATOM 218 CG HIS A 15 12.037 -1.829 0.866 1.00 0.00 C ATOM 219 ND1 HIS A 15 11.877 -2.616 -0.258 1.00 0.00 N ATOM 220 CD2 HIS A 15 13.382 -1.753 1.117 1.00 0.00 C ATOM 221 CE1 HIS A 15 13.098 -2.994 -0.669 1.00 0.00 C ATOM 222 NE2 HIS A 15 14.048 -2.492 0.137 1.00 0.00 N ATOM 0 H HIS A 15 8.968 -0.227 2.839 1.00 0.00 H new ATOM 0 HA HIS A 15 9.758 -0.513 0.082 1.00 0.00 H new ATOM 0 HB2 HIS A 15 11.287 -0.217 2.041 1.00 0.00 H new ATOM 0 HB3 HIS A 15 10.814 -1.805 2.611 1.00 0.00 H new ATOM 0 HD1 HIS A 15 10.991 -2.865 -0.697 1.00 0.00 H new ATOM 0 HD2 HIS A 15 13.846 -1.215 1.931 1.00 0.00 H new ATOM 0 HE1 HIS A 15 13.290 -3.617 -1.530 1.00 0.00 H new ATOM 229 N CYS A 16 7.978 -2.388 -0.244 1.00 0.00 N ATOM 230 CA CYS A 16 7.572 -3.620 -0.908 1.00 0.00 C ATOM 231 C CYS A 16 8.780 -4.285 -1.570 1.00 0.00 C ATOM 232 O CYS A 16 9.781 -3.638 -1.882 1.00 0.00 O ATOM 233 CB CYS A 16 6.391 -3.416 -1.868 1.00 0.00 C ATOM 234 SG CYS A 16 6.441 -4.404 -3.384 1.00 0.00 S ATOM 0 H CYS A 16 7.458 -1.557 -0.527 1.00 0.00 H new ATOM 0 HA CYS A 16 7.195 -4.305 -0.149 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.468 -3.646 -1.335 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.346 -2.362 -2.143 1.00 0.00 H new ATOM 238 N ALA A 17 8.687 -5.605 -1.713 1.00 0.00 N ATOM 239 CA ALA A 17 9.757 -6.485 -2.151 1.00 0.00 C ATOM 240 C ALA A 17 9.160 -7.862 -2.417 1.00 0.00 C ATOM 241 O ALA A 17 9.468 -8.498 -3.428 1.00 0.00 O ATOM 242 CB ALA A 17 10.847 -6.570 -1.076 1.00 0.00 C ATOM 0 H ALA A 17 7.822 -6.109 -1.517 1.00 0.00 H new ATOM 0 HA ALA A 17 10.215 -6.097 -3.061 1.00 0.00 H new ATOM 0 HB1 ALA A 17 11.643 -7.232 -1.416 1.00 0.00 H new ATOM 0 HB2 ALA A 17 11.256 -5.576 -0.893 1.00 0.00 H new ATOM 0 HB3 ALA A 17 10.419 -6.962 -0.154 1.00 0.00 H new ATOM 248 N ARG A 18 8.314 -8.332 -1.494 1.00 0.00 N ATOM 249 CA ARG A 18 7.451 -9.493 -1.656 1.00 0.00 C ATOM 250 C ARG A 18 6.005 -9.012 -1.529 1.00 0.00 C ATOM 251 O ARG A 18 5.739 -7.967 -0.934 1.00 0.00 O ATOM 252 CB ARG A 18 7.744 -10.554 -0.579 1.00 0.00 C ATOM 253 CG ARG A 18 9.176 -11.112 -0.504 1.00 0.00 C ATOM 254 CD ARG A 18 9.594 -11.959 -1.715 1.00 0.00 C ATOM 255 NE ARG A 18 9.849 -11.099 -2.872 1.00 0.00 N ATOM 256 CZ ARG A 18 10.371 -11.430 -4.057 1.00 0.00 C ATOM 257 NH1 ARG A 18 10.744 -12.689 -4.309 1.00 0.00 N ATOM 258 NH2 ARG A 18 10.506 -10.464 -4.969 1.00 0.00 N ATOM 0 H ARG A 18 8.212 -7.892 -0.579 1.00 0.00 H new ATOM 0 HA ARG A 18 7.628 -9.953 -2.628 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.499 -10.124 0.392 1.00 0.00 H new ATOM 0 HB3 ARG A 18 7.064 -11.391 -0.738 1.00 0.00 H new ATOM 0 HG2 ARG A 18 9.872 -10.279 -0.401 1.00 0.00 H new ATOM 0 HG3 ARG A 18 9.269 -11.718 0.397 1.00 0.00 H new ATOM 0 HD2 ARG A 18 10.489 -12.532 -1.475 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.810 -12.678 -1.953 1.00 0.00 H new ATOM 0 HE ARG A 18 9.595 -10.118 -2.759 1.00 0.00 H new ATOM 0 HH11 ARG A 18 10.631 -13.407 -3.594 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.141 -12.931 -5.217 1.00 0.00 H new ATOM 0 HH21 ARG A 18 10.215 -9.511 -4.750 1.00 0.00 H new ATOM 0 HH22 ARG A 18 10.900 -10.679 -5.885 1.00 0.00 H new ATOM 269 N ASP A 19 5.080 -9.804 -2.061 1.00 0.00 N ATOM 270 CA ASP A 19 3.655 -9.698 -1.815 1.00 0.00 C ATOM 271 C ASP A 19 3.379 -10.019 -0.346 1.00 0.00 C ATOM 272 O ASP A 19 2.663 -9.282 0.323 1.00 0.00 O ATOM 273 CB ASP A 19 2.918 -10.669 -2.752 1.00 0.00 C ATOM 274 CG ASP A 19 3.327 -12.129 -2.556 1.00 0.00 C ATOM 275 OD1 ASP A 19 4.501 -12.338 -2.162 1.00 0.00 O ATOM 276 OD2 ASP A 19 2.461 -12.995 -2.780 1.00 0.00 O ATOM 0 H ASP A 19 5.316 -10.564 -2.699 1.00 0.00 H new ATOM 0 HA ASP A 19 3.298 -8.688 -2.016 1.00 0.00 H new ATOM 0 HB2 ASP A 19 1.844 -10.575 -2.589 1.00 0.00 H new ATOM 0 HB3 ASP A 19 3.110 -10.381 -3.786 1.00 0.00 H new ATOM 280 N ALA A 20 3.983 -11.092 0.171 1.00 0.00 N ATOM 281 CA ALA A 20 3.842 -11.511 1.560 1.00 0.00 C ATOM 282 C ALA A 20 4.180 -10.369 2.523 1.00 0.00 C ATOM 283 O ALA A 20 3.412 -10.090 3.442 1.00 0.00 O ATOM 284 CB ALA A 20 4.721 -12.736 1.820 1.00 0.00 C ATOM 0 H ALA A 20 4.592 -11.701 -0.376 1.00 0.00 H new ATOM 0 HA ALA A 20 2.802 -11.782 1.740 1.00 0.00 H new ATOM 0 HB1 ALA A 20 4.614 -13.047 2.859 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.414 -13.550 1.164 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.763 -12.485 1.622 1.00 0.00 H new ATOM 290 N TYR A 21 5.309 -9.689 2.287 1.00 0.00 N ATOM 291 CA TYR A 21 5.702 -8.498 3.033 1.00 0.00 C ATOM 292 C TYR A 21 4.545 -7.505 3.065 1.00 0.00 C ATOM 293 O TYR A 21 4.172 -7.011 4.125 1.00 0.00 O ATOM 294 CB TYR A 21 6.949 -7.856 2.400 1.00 0.00 C ATOM 295 CG TYR A 21 7.282 -6.464 2.918 1.00 0.00 C ATOM 296 CD1 TYR A 21 6.662 -5.333 2.351 1.00 0.00 C ATOM 297 CD2 TYR A 21 8.192 -6.295 3.978 1.00 0.00 C ATOM 298 CE1 TYR A 21 6.930 -4.049 2.853 1.00 0.00 C ATOM 299 CE2 TYR A 21 8.504 -5.004 4.441 1.00 0.00 C ATOM 300 CZ TYR A 21 7.886 -3.880 3.866 1.00 0.00 C ATOM 301 OH TYR A 21 8.199 -2.623 4.297 1.00 0.00 O ATOM 0 H TYR A 21 5.978 -9.957 1.565 1.00 0.00 H new ATOM 0 HA TYR A 21 5.949 -8.784 4.055 1.00 0.00 H new ATOM 0 HB2 TYR A 21 7.805 -8.508 2.575 1.00 0.00 H new ATOM 0 HB3 TYR A 21 6.805 -7.802 1.321 1.00 0.00 H new ATOM 0 HD1 TYR A 21 5.976 -5.454 1.525 1.00 0.00 H new ATOM 0 HD2 TYR A 21 8.652 -7.158 4.437 1.00 0.00 H new ATOM 0 HE1 TYR A 21 6.401 -3.193 2.460 1.00 0.00 H new ATOM 0 HE2 TYR A 21 9.220 -4.876 5.240 1.00 0.00 H new ATOM 0 HH TYR A 21 8.877 -2.678 5.003 1.00 0.00 H new ATOM 310 N CYS A 22 3.984 -7.197 1.894 1.00 0.00 N ATOM 311 CA CYS A 22 2.884 -6.254 1.798 1.00 0.00 C ATOM 312 C CYS A 22 1.669 -6.761 2.568 1.00 0.00 C ATOM 313 O CYS A 22 1.107 -6.012 3.354 1.00 0.00 O ATOM 314 CB CYS A 22 2.553 -5.968 0.333 1.00 0.00 C ATOM 315 SG CYS A 22 0.985 -5.110 0.074 1.00 0.00 S ATOM 0 H CYS A 22 4.279 -7.592 1.001 1.00 0.00 H new ATOM 0 HA CYS A 22 3.187 -5.313 2.257 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.356 -5.370 -0.098 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.531 -6.911 -0.212 1.00 0.00 H new ATOM 319 N ASN A 23 1.279 -8.026 2.399 1.00 0.00 N ATOM 320 CA ASN A 23 0.166 -8.608 3.143 1.00 0.00 C ATOM 321 C ASN A 23 0.359 -8.453 4.652 1.00 0.00 C ATOM 322 O ASN A 23 -0.537 -7.972 5.345 1.00 0.00 O ATOM 323 CB ASN A 23 -0.011 -10.078 2.757 1.00 0.00 C ATOM 324 CG ASN A 23 -1.209 -10.686 3.472 1.00 0.00 C ATOM 325 OD1 ASN A 23 -2.323 -10.632 2.962 1.00 0.00 O ATOM 326 ND2 ASN A 23 -1.004 -11.255 4.656 1.00 0.00 N ATOM 0 H ASN A 23 1.724 -8.671 1.746 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.742 -8.067 2.879 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -0.145 -10.161 1.679 1.00 0.00 H new ATOM 0 HB3 ASN A 23 0.891 -10.636 3.010 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -1.786 -11.663 5.168 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.065 -11.283 5.052 1.00 0.00 H new ATOM 332 N GLU A 24 1.530 -8.854 5.156 1.00 0.00 N ATOM 333 CA GLU A 24 1.885 -8.695 6.553 1.00 0.00 C ATOM 334 C GLU A 24 1.741 -7.234 6.976 1.00 0.00 C ATOM 335 O GLU A 24 1.190 -6.941 8.032 1.00 0.00 O ATOM 336 CB GLU A 24 3.318 -9.203 6.784 1.00 0.00 C ATOM 337 CG GLU A 24 3.786 -8.770 8.177 1.00 0.00 C ATOM 338 CD GLU A 24 5.113 -9.362 8.616 1.00 0.00 C ATOM 339 OE1 GLU A 24 5.672 -10.197 7.879 1.00 0.00 O ATOM 340 OE2 GLU A 24 5.526 -8.920 9.713 1.00 0.00 O ATOM 0 H GLU A 24 2.257 -9.300 4.596 1.00 0.00 H new ATOM 0 HA GLU A 24 1.206 -9.286 7.167 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.350 -10.289 6.697 1.00 0.00 H new ATOM 0 HB3 GLU A 24 3.986 -8.802 6.022 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.865 -7.683 8.197 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.022 -9.047 8.904 1.00 0.00 H new ATOM 345 N LEU A 25 2.293 -6.307 6.193 1.00 0.00 N ATOM 346 CA LEU A 25 2.293 -4.904 6.560 1.00 0.00 C ATOM 347 C LEU A 25 0.852 -4.418 6.694 1.00 0.00 C ATOM 348 O LEU A 25 0.480 -3.792 7.684 1.00 0.00 O ATOM 349 CB LEU A 25 3.101 -4.097 5.533 1.00 0.00 C ATOM 350 CG LEU A 25 3.462 -2.712 6.085 1.00 0.00 C ATOM 351 CD1 LEU A 25 4.832 -2.278 5.559 1.00 0.00 C ATOM 352 CD2 LEU A 25 2.411 -1.675 5.684 1.00 0.00 C ATOM 0 H LEU A 25 2.745 -6.510 5.301 1.00 0.00 H new ATOM 0 HA LEU A 25 2.777 -4.761 7.526 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.011 -4.638 5.274 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.523 -3.988 4.615 1.00 0.00 H new ATOM 0 HG LEU A 25 3.492 -2.778 7.173 1.00 0.00 H new ATOM 0 HD11 LEU A 25 5.079 -1.294 5.957 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.588 -2.997 5.875 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.806 -2.234 4.470 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.689 -0.701 6.087 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.355 -1.615 4.597 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.440 -1.969 6.082 1.00 0.00 H new ATOM 363 N CYS A 26 0.040 -4.735 5.690 1.00 0.00 N ATOM 364 CA CYS A 26 -1.366 -4.401 5.600 1.00 0.00 C ATOM 365 C CYS A 26 -2.095 -4.867 6.852 1.00 0.00 C ATOM 366 O CYS A 26 -2.735 -4.052 7.515 1.00 0.00 O ATOM 367 CB CYS A 26 -1.958 -5.022 4.331 1.00 0.00 C ATOM 368 SG CYS A 26 -1.363 -4.298 2.794 1.00 0.00 S ATOM 0 H CYS A 26 0.368 -5.259 4.879 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.487 -3.320 5.535 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.734 -6.089 4.326 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.043 -4.925 4.367 1.00 0.00 H new ATOM 372 N THR A 27 -1.986 -6.147 7.216 1.00 0.00 N ATOM 373 CA THR A 27 -2.622 -6.639 8.433 1.00 0.00 C ATOM 374 C THR A 27 -2.098 -5.889 9.664 1.00 0.00 C ATOM 375 O THR A 27 -2.882 -5.478 10.518 1.00 0.00 O ATOM 376 CB THR A 27 -2.470 -8.161 8.540 1.00 0.00 C ATOM 377 OG1 THR A 27 -1.125 -8.531 8.354 1.00 0.00 O ATOM 378 CG2 THR A 27 -3.317 -8.859 7.473 1.00 0.00 C ATOM 0 H THR A 27 -1.469 -6.852 6.690 1.00 0.00 H new ATOM 0 HA THR A 27 -3.692 -6.436 8.387 1.00 0.00 H new ATOM 0 HB THR A 27 -2.805 -8.463 9.532 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.564 -7.728 8.339 1.00 0.00 H new ATOM 0 HG21 THR A 27 -3.198 -9.939 7.563 1.00 0.00 H new ATOM 0 HG22 THR A 27 -4.366 -8.597 7.612 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.991 -8.539 6.483 1.00 0.00 H new ATOM 386 N LYS A 28 -0.787 -5.639 9.732 1.00 0.00 N ATOM 387 CA LYS A 28 -0.187 -4.814 10.778 1.00 0.00 C ATOM 388 C LYS A 28 -0.832 -3.421 10.829 1.00 0.00 C ATOM 389 O LYS A 28 -0.985 -2.853 11.907 1.00 0.00 O ATOM 390 CB LYS A 28 1.340 -4.717 10.589 1.00 0.00 C ATOM 391 CG LYS A 28 2.081 -4.976 11.906 1.00 0.00 C ATOM 392 CD LYS A 28 3.603 -4.798 11.774 1.00 0.00 C ATOM 393 CE LYS A 28 4.293 -5.706 10.739 1.00 0.00 C ATOM 394 NZ LYS A 28 4.038 -7.145 10.961 1.00 0.00 N ATOM 0 H LYS A 28 -0.113 -6.005 9.060 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.377 -5.296 11.737 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.663 -5.440 9.839 1.00 0.00 H new ATOM 0 HB3 LYS A 28 1.600 -3.728 10.211 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.704 -4.296 12.670 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.866 -5.989 12.247 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.808 -3.760 11.513 1.00 0.00 H new ATOM 0 HD3 LYS A 28 4.057 -4.978 12.748 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.950 -5.433 9.741 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.368 -5.526 10.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.852 -7.698 10.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 3.897 -7.320 11.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 3.185 -7.431 10.439 1.00 0.00 H new ATOM 404 N ASN A 29 -1.223 -2.879 9.669 1.00 0.00 N ATOM 405 CA ASN A 29 -1.902 -1.591 9.536 1.00 0.00 C ATOM 406 C ASN A 29 -3.430 -1.779 9.588 1.00 0.00 C ATOM 407 O ASN A 29 -4.176 -0.909 9.144 1.00 0.00 O ATOM 408 CB ASN A 29 -1.446 -0.873 8.248 1.00 0.00 C ATOM 409 CG ASN A 29 -0.010 -0.337 8.306 1.00 0.00 C ATOM 410 OD1 ASN A 29 0.237 0.856 8.133 1.00 0.00 O ATOM 411 ND2 ASN A 29 0.973 -1.206 8.510 1.00 0.00 N ATOM 0 H ASN A 29 -1.070 -3.341 8.773 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.627 -0.954 10.377 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -1.531 -1.564 7.410 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -2.124 -0.044 8.047 1.00 0.00 H new ATOM 0 HD21 ASN A 29 1.942 -0.886 8.524 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.760 -2.193 8.653 1.00 0.00 H new ATOM 417 N GLY A 30 -3.912 -2.890 10.160 1.00 0.00 N ATOM 418 CA GLY A 30 -5.319 -3.106 10.472 1.00 0.00 C ATOM 419 C GLY A 30 -6.175 -3.467 9.259 1.00 0.00 C ATOM 420 O GLY A 30 -7.393 -3.324 9.319 1.00 0.00 O ATOM 0 H GLY A 30 -3.317 -3.676 10.422 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.399 -3.904 11.211 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -5.721 -2.204 10.932 1.00 0.00 H new ATOM 424 N ALA A 31 -5.562 -3.941 8.171 1.00 0.00 N ATOM 425 CA ALA A 31 -6.268 -4.393 6.978 1.00 0.00 C ATOM 426 C ALA A 31 -6.574 -5.894 7.072 1.00 0.00 C ATOM 427 O ALA A 31 -6.150 -6.552 8.021 1.00 0.00 O ATOM 428 CB ALA A 31 -5.391 -4.101 5.763 1.00 0.00 C ATOM 0 H ALA A 31 -4.548 -4.021 8.097 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.218 -3.866 6.886 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.901 -4.432 4.858 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.200 -3.030 5.701 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.445 -4.633 5.861 1.00 0.00 H new ATOM 434 N LYS A 32 -7.266 -6.462 6.076 1.00 0.00 N ATOM 435 CA LYS A 32 -7.551 -7.894 6.047 1.00 0.00 C ATOM 436 C LYS A 32 -6.391 -8.673 5.422 1.00 0.00 C ATOM 437 O LYS A 32 -6.079 -9.777 5.867 1.00 0.00 O ATOM 438 CB LYS A 32 -8.863 -8.127 5.295 1.00 0.00 C ATOM 439 CG LYS A 32 -9.353 -9.576 5.341 1.00 0.00 C ATOM 440 CD LYS A 32 -10.697 -9.637 4.600 1.00 0.00 C ATOM 441 CE LYS A 32 -11.464 -10.938 4.858 1.00 0.00 C ATOM 442 NZ LYS A 32 -10.694 -12.133 4.463 1.00 0.00 N ATOM 0 H LYS A 32 -7.638 -5.946 5.279 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.662 -8.264 7.066 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -9.632 -7.480 5.716 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -8.732 -7.831 4.254 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -8.627 -10.240 4.872 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -9.469 -9.908 6.373 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -11.313 -8.792 4.906 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -10.521 -9.532 3.530 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -11.715 -11.005 5.917 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -12.405 -10.917 4.308 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -11.280 -12.982 4.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -10.418 -12.053 3.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -9.841 -12.207 5.053 1.00 0.00 H new ATOM 452 N SER A 33 -5.780 -8.130 4.368 1.00 0.00 N ATOM 453 CA SER A 33 -4.722 -8.789 3.608 1.00 0.00 C ATOM 454 C SER A 33 -4.080 -7.762 2.678 1.00 0.00 C ATOM 455 O SER A 33 -4.473 -6.596 2.702 1.00 0.00 O ATOM 456 CB SER A 33 -5.316 -9.981 2.837 1.00 0.00 C ATOM 457 OG SER A 33 -6.517 -9.621 2.174 1.00 0.00 O ATOM 0 H SER A 33 -6.013 -7.202 4.014 1.00 0.00 H new ATOM 0 HA SER A 33 -3.948 -9.181 4.269 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.591 -10.343 2.108 1.00 0.00 H new ATOM 0 HB3 SER A 33 -5.511 -10.802 3.527 1.00 0.00 H new ATOM 0 HG SER A 33 -6.870 -10.398 1.692 1.00 0.00 H new ATOM 462 N GLY A 34 -3.113 -8.166 1.850 1.00 0.00 N ATOM 463 CA GLY A 34 -2.557 -7.282 0.839 1.00 0.00 C ATOM 464 C GLY A 34 -1.750 -8.048 -0.197 1.00 0.00 C ATOM 465 O GLY A 34 -1.610 -9.265 -0.105 1.00 0.00 O ATOM 0 H GLY A 34 -2.703 -9.100 1.865 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.364 -6.742 0.344 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.921 -6.537 1.317 1.00 0.00 H new ATOM 469 N SER A 35 -1.230 -7.322 -1.185 1.00 0.00 N ATOM 470 CA SER A 35 -0.442 -7.853 -2.283 1.00 0.00 C ATOM 471 C SER A 35 0.231 -6.665 -2.962 1.00 0.00 C ATOM 472 O SER A 35 -0.405 -5.619 -3.074 1.00 0.00 O ATOM 473 CB SER A 35 -1.375 -8.570 -3.265 1.00 0.00 C ATOM 474 OG SER A 35 -2.504 -7.756 -3.541 1.00 0.00 O ATOM 0 H SER A 35 -1.354 -6.311 -1.240 1.00 0.00 H new ATOM 0 HA SER A 35 0.306 -8.566 -1.936 1.00 0.00 H new ATOM 0 HB2 SER A 35 -0.842 -8.793 -4.189 1.00 0.00 H new ATOM 0 HB3 SER A 35 -1.697 -9.523 -2.845 1.00 0.00 H new ATOM 0 HG SER A 35 -3.095 -8.219 -4.170 1.00 0.00 H new ATOM 479 N CYS A 36 1.483 -6.803 -3.411 1.00 0.00 N ATOM 480 CA CYS A 36 2.211 -5.712 -4.054 1.00 0.00 C ATOM 481 C CYS A 36 2.289 -5.914 -5.568 1.00 0.00 C ATOM 482 O CYS A 36 3.223 -6.567 -6.031 1.00 0.00 O ATOM 483 CB CYS A 36 3.616 -5.575 -3.466 1.00 0.00 C ATOM 484 SG CYS A 36 4.548 -4.215 -4.217 1.00 0.00 S ATOM 0 H CYS A 36 2.015 -7.670 -3.338 1.00 0.00 H new ATOM 0 HA CYS A 36 1.661 -4.791 -3.861 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.543 -5.412 -2.391 1.00 0.00 H new ATOM 0 HB3 CYS A 36 4.160 -6.508 -3.610 1.00 0.00 H new ATOM 488 N PRO A 37 1.333 -5.409 -6.365 1.00 0.00 N ATOM 489 CA PRO A 37 1.411 -5.527 -7.809 1.00 0.00 C ATOM 490 C PRO A 37 2.569 -4.720 -8.411 1.00 0.00 C ATOM 491 O PRO A 37 3.025 -3.702 -7.874 1.00 0.00 O ATOM 492 CB PRO A 37 0.051 -5.078 -8.354 1.00 0.00 C ATOM 493 CG PRO A 37 -0.468 -4.160 -7.252 1.00 0.00 C ATOM 494 CD PRO A 37 0.048 -4.839 -5.987 1.00 0.00 C ATOM 0 HA PRO A 37 1.625 -6.558 -8.092 1.00 0.00 H new ATOM 0 HB2 PRO A 37 0.149 -4.554 -9.304 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -0.616 -5.923 -8.524 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -0.083 -3.145 -7.354 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -1.556 -4.090 -7.260 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.158 -4.124 -5.172 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -0.641 -5.611 -5.644 1.00 0.00 H new ATOM 499 N TYR A 38 2.999 -5.220 -9.573 1.00 0.00 N ATOM 500 CA TYR A 38 4.031 -4.714 -10.459 1.00 0.00 C ATOM 501 C TYR A 38 3.409 -4.628 -11.856 1.00 0.00 C ATOM 502 O TYR A 38 2.277 -5.070 -12.032 1.00 0.00 O ATOM 503 CB TYR A 38 5.217 -5.686 -10.456 1.00 0.00 C ATOM 504 CG TYR A 38 5.668 -6.126 -9.078 1.00 0.00 C ATOM 505 CD1 TYR A 38 6.323 -5.218 -8.229 1.00 0.00 C ATOM 506 CD2 TYR A 38 5.354 -7.416 -8.613 1.00 0.00 C ATOM 507 CE1 TYR A 38 6.654 -5.594 -6.916 1.00 0.00 C ATOM 508 CE2 TYR A 38 5.694 -7.796 -7.304 1.00 0.00 C ATOM 509 CZ TYR A 38 6.306 -6.869 -6.441 1.00 0.00 C ATOM 510 OH TYR A 38 6.597 -7.223 -5.156 1.00 0.00 O ATOM 0 H TYR A 38 2.586 -6.075 -9.946 1.00 0.00 H new ATOM 0 HA TYR A 38 4.394 -3.736 -10.143 1.00 0.00 H new ATOM 0 HB2 TYR A 38 4.947 -6.569 -11.035 1.00 0.00 H new ATOM 0 HB3 TYR A 38 6.057 -5.215 -10.966 1.00 0.00 H new ATOM 0 HD1 TYR A 38 6.572 -4.230 -8.586 1.00 0.00 H new ATOM 0 HD2 TYR A 38 4.851 -8.116 -9.264 1.00 0.00 H new ATOM 0 HE1 TYR A 38 7.176 -4.902 -6.272 1.00 0.00 H new ATOM 0 HE2 TYR A 38 5.486 -8.799 -6.961 1.00 0.00 H new ATOM 0 HH TYR A 38 6.567 -6.428 -4.583 1.00 0.00 H new ATOM 519 N LEU A 39 4.159 -4.092 -12.830 1.00 0.00 N ATOM 520 CA LEU A 39 3.786 -3.967 -14.243 1.00 0.00 C ATOM 521 C LEU A 39 2.272 -3.873 -14.488 1.00 0.00 C ATOM 522 O LEU A 39 1.684 -4.711 -15.168 1.00 0.00 O ATOM 523 CB LEU A 39 4.470 -5.051 -15.095 1.00 0.00 C ATOM 524 CG LEU A 39 4.216 -6.497 -14.622 1.00 0.00 C ATOM 525 CD1 LEU A 39 3.784 -7.380 -15.799 1.00 0.00 C ATOM 526 CD2 LEU A 39 5.486 -7.084 -13.997 1.00 0.00 C ATOM 0 H LEU A 39 5.088 -3.716 -12.642 1.00 0.00 H new ATOM 0 HA LEU A 39 4.166 -3.001 -14.575 1.00 0.00 H new ATOM 0 HB2 LEU A 39 4.127 -4.954 -16.125 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.544 -4.867 -15.098 1.00 0.00 H new ATOM 0 HG LEU A 39 3.420 -6.473 -13.877 1.00 0.00 H new ATOM 0 HD11 LEU A 39 3.609 -8.396 -15.446 1.00 0.00 H new ATOM 0 HD12 LEU A 39 2.866 -6.984 -16.233 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.569 -7.388 -16.555 1.00 0.00 H new ATOM 0 HD21 LEU A 39 5.291 -8.105 -13.668 1.00 0.00 H new ATOM 0 HD22 LEU A 39 6.287 -7.088 -14.736 1.00 0.00 H new ATOM 0 HD23 LEU A 39 5.784 -6.478 -13.142 1.00 0.00 H new ATOM 537 N GLY A 40 1.652 -2.826 -13.944 1.00 0.00 N ATOM 538 CA GLY A 40 0.220 -2.608 -14.010 1.00 0.00 C ATOM 539 C GLY A 40 -0.091 -1.313 -13.271 1.00 0.00 C ATOM 540 O GLY A 40 0.817 -0.506 -13.050 1.00 0.00 O ATOM 0 H GLY A 40 2.148 -2.094 -13.436 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -0.109 -2.544 -15.047 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -0.314 -3.443 -13.557 1.00 0.00 H new ATOM 544 N GLU A 41 -1.352 -1.123 -12.876 1.00 0.00 N ATOM 545 CA GLU A 41 -1.800 0.047 -12.140 1.00 0.00 C ATOM 546 C GLU A 41 -0.910 0.291 -10.921 1.00 0.00 C ATOM 547 O GLU A 41 -0.891 -0.511 -9.991 1.00 0.00 O ATOM 548 CB GLU A 41 -3.260 -0.140 -11.714 1.00 0.00 C ATOM 549 CG GLU A 41 -4.186 -0.240 -12.931 1.00 0.00 C ATOM 550 CD GLU A 41 -5.640 -0.324 -12.486 1.00 0.00 C ATOM 551 OE1 GLU A 41 -6.117 0.695 -11.944 1.00 0.00 O ATOM 552 OE2 GLU A 41 -6.228 -1.409 -12.677 1.00 0.00 O ATOM 0 H GLU A 41 -2.098 -1.793 -13.065 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.729 0.921 -12.788 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -3.352 -1.042 -11.109 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -3.568 0.697 -11.087 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -4.046 0.628 -13.575 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -3.928 -1.120 -13.521 1.00 0.00 H new ATOM 557 N HIS A 42 -0.168 1.400 -10.939 1.00 0.00 N ATOM 558 CA HIS A 42 0.740 1.800 -9.874 1.00 0.00 C ATOM 559 C HIS A 42 1.862 0.771 -9.650 1.00 0.00 C ATOM 560 O HIS A 42 2.294 0.566 -8.517 1.00 0.00 O ATOM 561 CB HIS A 42 -0.054 2.119 -8.598 1.00 0.00 C ATOM 562 CG HIS A 42 0.662 3.050 -7.657 1.00 0.00 C ATOM 563 ND1 HIS A 42 1.990 2.979 -7.314 1.00 0.00 N ATOM 564 CD2 HIS A 42 0.120 4.127 -7.010 1.00 0.00 C ATOM 565 CE1 HIS A 42 2.252 4.002 -6.485 1.00 0.00 C ATOM 566 NE2 HIS A 42 1.145 4.733 -6.277 1.00 0.00 N ATOM 0 H HIS A 42 -0.186 2.059 -11.717 1.00 0.00 H new ATOM 0 HA HIS A 42 1.251 2.714 -10.178 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -1.010 2.563 -8.877 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -0.275 1.188 -8.076 1.00 0.00 H new ATOM 0 HD1 HIS A 42 2.657 2.276 -7.632 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -0.910 4.450 -7.057 1.00 0.00 H new ATOM 0 HE1 HIS A 42 3.217 4.208 -6.047 1.00 0.00 H new ATOM 573 N LYS A 43 2.360 0.182 -10.745 1.00 0.00 N ATOM 574 CA LYS A 43 3.569 -0.633 -10.853 1.00 0.00 C ATOM 575 C LYS A 43 4.513 -0.493 -9.648 1.00 0.00 C ATOM 576 O LYS A 43 5.209 0.513 -9.530 1.00 0.00 O ATOM 577 CB LYS A 43 4.262 -0.237 -12.171 1.00 0.00 C ATOM 578 CG LYS A 43 5.598 -0.943 -12.471 1.00 0.00 C ATOM 579 CD LYS A 43 6.785 0.029 -12.341 1.00 0.00 C ATOM 580 CE LYS A 43 8.135 -0.603 -12.715 1.00 0.00 C ATOM 581 NZ LYS A 43 8.270 -0.849 -14.166 1.00 0.00 N ATOM 0 H LYS A 43 1.889 0.272 -11.645 1.00 0.00 H new ATOM 0 HA LYS A 43 3.293 -1.687 -10.856 1.00 0.00 H new ATOM 0 HB2 LYS A 43 3.575 -0.437 -12.994 1.00 0.00 H new ATOM 0 HB3 LYS A 43 4.438 0.839 -12.157 1.00 0.00 H new ATOM 0 HG2 LYS A 43 5.733 -1.779 -11.784 1.00 0.00 H new ATOM 0 HG3 LYS A 43 5.574 -1.359 -13.478 1.00 0.00 H new ATOM 0 HD2 LYS A 43 6.608 0.894 -12.980 1.00 0.00 H new ATOM 0 HD3 LYS A 43 6.835 0.395 -11.315 1.00 0.00 H new ATOM 0 HE2 LYS A 43 8.941 0.052 -12.386 1.00 0.00 H new ATOM 0 HE3 LYS A 43 8.251 -1.545 -12.179 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 9.198 -1.276 -14.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 7.519 -1.496 -14.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 8.188 0.051 -14.680 1.00 0.00 H new ATOM 591 N PHE A 44 4.568 -1.520 -8.792 1.00 0.00 N ATOM 592 CA PHE A 44 5.418 -1.592 -7.612 1.00 0.00 C ATOM 593 C PHE A 44 4.800 -0.743 -6.506 1.00 0.00 C ATOM 594 O PHE A 44 5.316 0.319 -6.161 1.00 0.00 O ATOM 595 CB PHE A 44 6.890 -1.243 -7.916 1.00 0.00 C ATOM 596 CG PHE A 44 7.901 -1.880 -6.973 1.00 0.00 C ATOM 597 CD1 PHE A 44 7.958 -1.498 -5.618 1.00 0.00 C ATOM 598 CD2 PHE A 44 8.798 -2.857 -7.450 1.00 0.00 C ATOM 599 CE1 PHE A 44 8.855 -2.127 -4.739 1.00 0.00 C ATOM 600 CE2 PHE A 44 9.693 -3.490 -6.570 1.00 0.00 C ATOM 601 CZ PHE A 44 9.711 -3.136 -5.210 1.00 0.00 C ATOM 0 H PHE A 44 3.995 -2.355 -8.913 1.00 0.00 H new ATOM 0 HA PHE A 44 5.461 -2.623 -7.262 1.00 0.00 H new ATOM 0 HB2 PHE A 44 7.120 -1.552 -8.936 1.00 0.00 H new ATOM 0 HB3 PHE A 44 7.008 -0.160 -7.877 1.00 0.00 H new ATOM 0 HD1 PHE A 44 7.308 -0.717 -5.253 1.00 0.00 H new ATOM 0 HD2 PHE A 44 8.798 -3.121 -8.497 1.00 0.00 H new ATOM 0 HE1 PHE A 44 8.887 -1.834 -3.700 1.00 0.00 H new ATOM 0 HE2 PHE A 44 10.367 -4.249 -6.939 1.00 0.00 H new ATOM 0 HZ PHE A 44 10.381 -3.639 -4.529 1.00 0.00 H new ATOM 610 N ALA A 45 3.699 -1.227 -5.926 1.00 0.00 N ATOM 611 CA ALA A 45 3.141 -0.597 -4.733 1.00 0.00 C ATOM 612 C ALA A 45 2.273 -1.587 -3.973 1.00 0.00 C ATOM 613 O ALA A 45 1.719 -2.497 -4.577 1.00 0.00 O ATOM 614 CB ALA A 45 2.357 0.662 -5.104 1.00 0.00 C ATOM 0 H ALA A 45 3.184 -2.042 -6.259 1.00 0.00 H new ATOM 0 HA ALA A 45 3.960 -0.295 -4.080 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.949 1.116 -4.201 1.00 0.00 H new ATOM 0 HB2 ALA A 45 3.020 1.371 -5.599 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.541 0.398 -5.777 1.00 0.00 H new ATOM 620 N CYS A 46 2.180 -1.424 -2.651 1.00 0.00 N ATOM 621 CA CYS A 46 1.503 -2.358 -1.759 1.00 0.00 C ATOM 622 C CYS A 46 0.004 -2.055 -1.682 1.00 0.00 C ATOM 623 O CYS A 46 -0.400 -1.082 -1.043 1.00 0.00 O ATOM 624 CB CYS A 46 2.168 -2.316 -0.381 1.00 0.00 C ATOM 625 SG CYS A 46 1.278 -3.227 0.901 1.00 0.00 S ATOM 0 H CYS A 46 2.582 -0.622 -2.165 1.00 0.00 H new ATOM 0 HA CYS A 46 1.597 -3.369 -2.155 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.177 -2.721 -0.465 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.267 -1.276 -0.069 1.00 0.00 H new ATOM 629 N TYR A 47 -0.813 -2.877 -2.351 1.00 0.00 N ATOM 630 CA TYR A 47 -2.264 -2.772 -2.332 1.00 0.00 C ATOM 631 C TYR A 47 -2.801 -3.588 -1.159 1.00 0.00 C ATOM 632 O TYR A 47 -2.699 -4.815 -1.158 1.00 0.00 O ATOM 633 CB TYR A 47 -2.864 -3.246 -3.664 1.00 0.00 C ATOM 634 CG TYR A 47 -4.278 -2.748 -3.918 1.00 0.00 C ATOM 635 CD1 TYR A 47 -4.486 -1.399 -4.260 1.00 0.00 C ATOM 636 CD2 TYR A 47 -5.377 -3.626 -3.877 1.00 0.00 C ATOM 637 CE1 TYR A 47 -5.780 -0.926 -4.537 1.00 0.00 C ATOM 638 CE2 TYR A 47 -6.662 -3.165 -4.210 1.00 0.00 C ATOM 639 CZ TYR A 47 -6.871 -1.808 -4.496 1.00 0.00 C ATOM 640 OH TYR A 47 -8.139 -1.344 -4.677 1.00 0.00 O ATOM 0 H TYR A 47 -0.471 -3.645 -2.929 1.00 0.00 H new ATOM 0 HA TYR A 47 -2.554 -1.729 -2.205 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.221 -2.914 -4.479 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.865 -4.336 -3.683 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.646 -0.723 -4.310 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -5.232 -4.657 -3.589 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -5.935 0.115 -4.781 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -7.490 -3.857 -4.246 1.00 0.00 H new ATOM 0 HH TYR A 47 -8.339 -0.665 -3.999 1.00 0.00 H new ATOM 649 N CYS A 48 -3.364 -2.909 -0.161 1.00 0.00 N ATOM 650 CA CYS A 48 -4.033 -3.536 0.967 1.00 0.00 C ATOM 651 C CYS A 48 -5.511 -3.694 0.652 1.00 0.00 C ATOM 652 O CYS A 48 -6.072 -2.889 -0.092 1.00 0.00 O ATOM 653 CB CYS A 48 -3.880 -2.690 2.231 1.00 0.00 C ATOM 654 SG CYS A 48 -2.191 -2.406 2.791 1.00 0.00 S ATOM 0 H CYS A 48 -3.366 -1.890 -0.117 1.00 0.00 H new ATOM 0 HA CYS A 48 -3.577 -4.511 1.140 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -4.351 -1.723 2.056 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.433 -3.173 3.037 1.00 0.00 H new ATOM 658 N LYS A 49 -6.120 -4.731 1.230 1.00 0.00 N ATOM 659 CA LYS A 49 -7.530 -5.063 1.154 1.00 0.00 C ATOM 660 C LYS A 49 -8.170 -4.836 2.524 1.00 0.00 C ATOM 661 O LYS A 49 -7.597 -5.257 3.531 1.00 0.00 O ATOM 662 CB LYS A 49 -7.714 -6.536 0.740 1.00 0.00 C ATOM 663 CG LYS A 49 -6.632 -7.083 -0.207 1.00 0.00 C ATOM 664 CD LYS A 49 -6.478 -6.303 -1.521 1.00 0.00 C ATOM 665 CE LYS A 49 -7.275 -6.933 -2.666 1.00 0.00 C ATOM 666 NZ LYS A 49 -8.730 -6.941 -2.417 1.00 0.00 N ATOM 0 H LYS A 49 -5.601 -5.400 1.799 1.00 0.00 H new ATOM 0 HA LYS A 49 -8.007 -4.428 0.408 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -7.734 -7.151 1.640 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -8.686 -6.644 0.259 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -5.676 -7.081 0.316 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -6.865 -8.122 -0.442 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -6.810 -5.275 -1.372 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -5.424 -6.261 -1.795 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -7.072 -6.386 -3.587 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -6.932 -7.956 -2.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -9.229 -7.220 -3.286 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -8.949 -7.619 -1.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -9.038 -5.990 -2.130 1.00 0.00 H new ATOM 676 N ASP A 50 -9.351 -4.212 2.562 1.00 0.00 N ATOM 677 CA ASP A 50 -10.118 -3.958 3.782 1.00 0.00 C ATOM 678 C ASP A 50 -9.363 -3.006 4.721 1.00 0.00 C ATOM 679 O ASP A 50 -9.444 -3.087 5.944 1.00 0.00 O ATOM 680 CB ASP A 50 -10.435 -5.294 4.476 1.00 0.00 C ATOM 681 CG ASP A 50 -11.812 -5.369 5.122 1.00 0.00 C ATOM 682 OD1 ASP A 50 -12.418 -4.301 5.344 1.00 0.00 O ATOM 683 OD2 ASP A 50 -12.234 -6.520 5.373 1.00 0.00 O ATOM 0 H ASP A 50 -9.811 -3.861 1.722 1.00 0.00 H new ATOM 0 HA ASP A 50 -11.056 -3.469 3.517 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -10.349 -6.097 3.744 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -9.680 -5.478 5.241 1.00 0.00 H new ATOM 687 N LEU A 51 -8.575 -2.105 4.137 1.00 0.00 N ATOM 688 CA LEU A 51 -7.796 -1.114 4.851 1.00 0.00 C ATOM 689 C LEU A 51 -8.768 -0.061 5.402 1.00 0.00 C ATOM 690 O LEU A 51 -9.542 0.494 4.616 1.00 0.00 O ATOM 691 CB LEU A 51 -6.792 -0.505 3.858 1.00 0.00 C ATOM 692 CG LEU A 51 -5.774 0.458 4.487 1.00 0.00 C ATOM 693 CD1 LEU A 51 -4.720 -0.284 5.319 1.00 0.00 C ATOM 694 CD2 LEU A 51 -5.053 1.234 3.377 1.00 0.00 C ATOM 0 H LEU A 51 -8.463 -2.049 3.125 1.00 0.00 H new ATOM 0 HA LEU A 51 -7.241 -1.540 5.687 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.251 -1.314 3.366 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -7.344 0.027 3.083 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.324 1.131 5.144 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -4.021 0.435 5.745 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -5.211 -0.833 6.123 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -4.178 -0.982 4.681 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -4.330 1.918 3.822 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -4.535 0.534 2.721 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -5.781 1.802 2.798 1.00 0.00 H new ATOM 705 N PRO A 52 -8.767 0.232 6.714 1.00 0.00 N ATOM 706 CA PRO A 52 -9.621 1.261 7.281 1.00 0.00 C ATOM 707 C PRO A 52 -9.224 2.631 6.729 1.00 0.00 C ATOM 708 O PRO A 52 -8.036 2.921 6.570 1.00 0.00 O ATOM 709 CB PRO A 52 -9.454 1.164 8.800 1.00 0.00 C ATOM 710 CG PRO A 52 -8.069 0.542 8.967 1.00 0.00 C ATOM 711 CD PRO A 52 -7.955 -0.381 7.754 1.00 0.00 C ATOM 0 HA PRO A 52 -10.670 1.125 7.017 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -9.514 2.144 9.274 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -10.229 0.544 9.250 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -7.285 1.299 8.972 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -7.985 -0.010 9.903 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -6.918 -0.480 7.433 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -8.313 -1.383 7.990 1.00 0.00 H new ATOM 716 N ASP A 53 -10.220 3.475 6.436 1.00 0.00 N ATOM 717 CA ASP A 53 -10.013 4.737 5.736 1.00 0.00 C ATOM 718 C ASP A 53 -9.009 5.655 6.449 1.00 0.00 C ATOM 719 O ASP A 53 -8.304 6.431 5.809 1.00 0.00 O ATOM 720 CB ASP A 53 -11.350 5.443 5.492 1.00 0.00 C ATOM 721 CG ASP A 53 -11.150 6.701 4.657 1.00 0.00 C ATOM 722 OD1 ASP A 53 -10.617 6.555 3.531 1.00 0.00 O ATOM 723 OD2 ASP A 53 -11.499 7.786 5.162 1.00 0.00 O ATOM 0 H ASP A 53 -11.194 3.296 6.681 1.00 0.00 H new ATOM 0 HA ASP A 53 -9.568 4.499 4.770 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -12.036 4.767 4.982 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -11.809 5.703 6.446 1.00 0.00 H new ATOM 727 N ASN A 54 -8.904 5.518 7.774 1.00 0.00 N ATOM 728 CA ASN A 54 -7.886 6.175 8.594 1.00 0.00 C ATOM 729 C ASN A 54 -6.510 6.167 7.919 1.00 0.00 C ATOM 730 O ASN A 54 -5.797 7.167 7.958 1.00 0.00 O ATOM 731 CB ASN A 54 -7.778 5.484 9.960 1.00 0.00 C ATOM 732 CG ASN A 54 -9.045 5.625 10.797 1.00 0.00 C ATOM 733 OD1 ASN A 54 -9.581 6.715 10.953 1.00 0.00 O ATOM 734 ND2 ASN A 54 -9.542 4.521 11.347 1.00 0.00 N ATOM 0 H ASN A 54 -9.540 4.934 8.317 1.00 0.00 H new ATOM 0 HA ASN A 54 -8.198 7.212 8.721 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -7.563 4.426 9.811 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -6.936 5.906 10.510 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -10.389 4.570 11.914 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -9.077 3.625 11.202 1.00 0.00 H new ATOM 740 N VAL A 55 -6.121 5.039 7.314 1.00 0.00 N ATOM 741 CA VAL A 55 -4.844 4.925 6.627 1.00 0.00 C ATOM 742 C VAL A 55 -5.003 5.488 5.203 1.00 0.00 C ATOM 743 O VAL A 55 -5.896 5.047 4.467 1.00 0.00 O ATOM 744 CB VAL A 55 -4.376 3.462 6.626 1.00 0.00 C ATOM 745 CG1 VAL A 55 -2.942 3.374 6.095 1.00 0.00 C ATOM 746 CG2 VAL A 55 -4.409 2.852 8.035 1.00 0.00 C ATOM 0 H VAL A 55 -6.683 4.188 7.291 1.00 0.00 H new ATOM 0 HA VAL A 55 -4.076 5.502 7.142 1.00 0.00 H new ATOM 0 HB VAL A 55 -5.059 2.904 5.986 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -2.616 2.334 6.097 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -2.906 3.763 5.078 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -2.281 3.962 6.732 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.071 1.817 7.991 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -3.752 3.421 8.693 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.427 2.885 8.422 1.00 0.00 H new ATOM 756 N PRO A 56 -4.187 6.471 4.789 1.00 0.00 N ATOM 757 CA PRO A 56 -4.381 7.172 3.530 1.00 0.00 C ATOM 758 C PRO A 56 -4.057 6.286 2.324 1.00 0.00 C ATOM 759 O PRO A 56 -3.298 5.321 2.424 1.00 0.00 O ATOM 760 CB PRO A 56 -3.461 8.395 3.595 1.00 0.00 C ATOM 761 CG PRO A 56 -2.331 7.927 4.510 1.00 0.00 C ATOM 762 CD PRO A 56 -3.057 7.031 5.514 1.00 0.00 C ATOM 0 HA PRO A 56 -5.423 7.461 3.397 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -3.092 8.675 2.608 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -3.975 9.266 4.002 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -1.565 7.380 3.960 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -1.834 8.764 5.000 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -2.400 6.244 5.885 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -3.391 7.602 6.380 1.00 0.00 H new ATOM 767 N ILE A 57 -4.639 6.643 1.175 1.00 0.00 N ATOM 768 CA ILE A 57 -4.337 6.038 -0.114 1.00 0.00 C ATOM 769 C ILE A 57 -3.082 6.695 -0.693 1.00 0.00 C ATOM 770 O ILE A 57 -2.819 7.869 -0.435 1.00 0.00 O ATOM 771 CB ILE A 57 -5.540 6.182 -1.070 1.00 0.00 C ATOM 772 CG1 ILE A 57 -5.757 7.630 -1.550 1.00 0.00 C ATOM 773 CG2 ILE A 57 -6.809 5.642 -0.397 1.00 0.00 C ATOM 774 CD1 ILE A 57 -6.972 7.772 -2.473 1.00 0.00 C ATOM 0 H ILE A 57 -5.346 7.376 1.120 1.00 0.00 H new ATOM 0 HA ILE A 57 -4.147 4.972 0.013 1.00 0.00 H new ATOM 0 HB ILE A 57 -5.316 5.593 -1.959 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -5.886 8.280 -0.684 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -4.865 7.972 -2.075 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -7.654 5.747 -1.077 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -6.670 4.589 -0.150 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -7.005 6.206 0.515 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -7.076 8.813 -2.780 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -6.834 7.146 -3.354 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -7.871 7.459 -1.942 1.00 0.00 H new ATOM 785 N ARG A 58 -2.332 5.957 -1.510 1.00 0.00 N ATOM 786 CA ARG A 58 -1.229 6.491 -2.286 1.00 0.00 C ATOM 787 C ARG A 58 -1.830 7.138 -3.540 1.00 0.00 C ATOM 788 O ARG A 58 -2.240 6.421 -4.451 1.00 0.00 O ATOM 789 CB ARG A 58 -0.250 5.352 -2.629 1.00 0.00 C ATOM 790 CG ARG A 58 1.196 5.822 -2.815 1.00 0.00 C ATOM 791 CD ARG A 58 1.318 6.970 -3.817 1.00 0.00 C ATOM 792 NE ARG A 58 2.704 7.443 -3.924 1.00 0.00 N ATOM 793 CZ ARG A 58 3.187 8.181 -4.932 1.00 0.00 C ATOM 794 NH1 ARG A 58 2.409 8.504 -5.961 1.00 0.00 N ATOM 795 NH2 ARG A 58 4.443 8.629 -4.914 1.00 0.00 N ATOM 0 H ARG A 58 -2.481 4.958 -1.649 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.664 7.241 -1.733 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -0.281 4.606 -1.835 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -0.584 4.860 -3.543 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.597 6.141 -1.853 1.00 0.00 H new ATOM 0 HG3 ARG A 58 1.806 4.984 -3.153 1.00 0.00 H new ATOM 0 HD2 ARG A 58 0.968 6.640 -4.795 1.00 0.00 H new ATOM 0 HD3 ARG A 58 0.674 7.794 -3.509 1.00 0.00 H new ATOM 0 HE ARG A 58 3.348 7.190 -3.174 1.00 0.00 H new ATOM 0 HH11 ARG A 58 1.439 8.190 -5.985 1.00 0.00 H new ATOM 0 HH12 ARG A 58 2.782 9.066 -6.726 1.00 0.00 H new ATOM 0 HH21 ARG A 58 5.051 8.411 -4.125 1.00 0.00 H new ATOM 0 HH22 ARG A 58 4.796 9.190 -5.690 1.00 0.00 H new ATOM 806 N VAL A 59 -1.896 8.473 -3.618 1.00 0.00 N ATOM 807 CA VAL A 59 -2.412 9.108 -4.832 1.00 0.00 C ATOM 808 C VAL A 59 -1.319 9.053 -5.906 1.00 0.00 C ATOM 809 O VAL A 59 -0.137 9.093 -5.552 1.00 0.00 O ATOM 810 CB VAL A 59 -2.939 10.534 -4.569 1.00 0.00 C ATOM 811 CG1 VAL A 59 -4.084 10.502 -3.549 1.00 0.00 C ATOM 812 CG2 VAL A 59 -1.878 11.536 -4.104 1.00 0.00 C ATOM 0 H VAL A 59 -1.608 9.115 -2.880 1.00 0.00 H new ATOM 0 HA VAL A 59 -3.283 8.561 -5.192 1.00 0.00 H new ATOM 0 HB VAL A 59 -3.289 10.888 -5.539 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.444 11.516 -3.375 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -4.898 9.889 -3.935 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.724 10.079 -2.611 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -2.342 12.509 -3.945 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.434 11.189 -3.171 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -1.102 11.624 -4.865 1.00 0.00 H new ATOM 822 N PRO A 60 -1.647 8.946 -7.203 1.00 0.00 N ATOM 823 CA PRO A 60 -0.652 8.802 -8.259 1.00 0.00 C ATOM 824 C PRO A 60 0.046 10.139 -8.564 1.00 0.00 C ATOM 825 O PRO A 60 -0.085 10.682 -9.657 1.00 0.00 O ATOM 826 CB PRO A 60 -1.430 8.235 -9.454 1.00 0.00 C ATOM 827 CG PRO A 60 -2.827 8.824 -9.261 1.00 0.00 C ATOM 828 CD PRO A 60 -2.990 8.802 -7.741 1.00 0.00 C ATOM 0 HA PRO A 60 0.165 8.138 -7.978 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -0.991 8.540 -10.404 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -1.446 7.145 -9.445 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -2.900 9.835 -9.662 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -3.591 8.227 -9.759 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -3.636 9.612 -7.404 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -3.448 7.870 -7.409 1.00 0.00 H new ATOM 833 N GLY A 61 0.810 10.661 -7.599 1.00 0.00 N ATOM 834 CA GLY A 61 1.609 11.869 -7.748 1.00 0.00 C ATOM 835 C GLY A 61 2.917 11.760 -6.959 1.00 0.00 C ATOM 836 O GLY A 61 3.540 10.694 -6.923 1.00 0.00 O ATOM 0 H GLY A 61 0.888 10.241 -6.673 1.00 0.00 H new ATOM 0 HA2 GLY A 61 1.829 12.037 -8.802 1.00 0.00 H new ATOM 0 HA3 GLY A 61 1.040 12.731 -7.400 1.00 0.00 H new ATOM 840 N LYS A 62 3.321 12.861 -6.319 1.00 0.00 N ATOM 841 CA LYS A 62 4.557 12.958 -5.549 1.00 0.00 C ATOM 842 C LYS A 62 4.542 12.027 -4.330 1.00 0.00 C ATOM 843 O LYS A 62 3.537 11.390 -4.028 1.00 0.00 O ATOM 844 CB LYS A 62 4.751 14.408 -5.078 1.00 0.00 C ATOM 845 CG LYS A 62 4.862 15.428 -6.218 1.00 0.00 C ATOM 846 CD LYS A 62 5.121 16.812 -5.605 1.00 0.00 C ATOM 847 CE LYS A 62 5.246 17.893 -6.687 1.00 0.00 C ATOM 848 NZ LYS A 62 5.510 19.225 -6.103 1.00 0.00 N ATOM 0 H LYS A 62 2.783 13.728 -6.324 1.00 0.00 H new ATOM 0 HA LYS A 62 5.380 12.654 -6.195 1.00 0.00 H new ATOM 0 HB2 LYS A 62 3.914 14.685 -4.437 1.00 0.00 H new ATOM 0 HB3 LYS A 62 5.652 14.463 -4.467 1.00 0.00 H new ATOM 0 HG2 LYS A 62 5.672 15.155 -6.894 1.00 0.00 H new ATOM 0 HG3 LYS A 62 3.945 15.440 -6.807 1.00 0.00 H new ATOM 0 HD2 LYS A 62 4.308 17.068 -4.926 1.00 0.00 H new ATOM 0 HD3 LYS A 62 6.035 16.783 -5.011 1.00 0.00 H new ATOM 0 HE2 LYS A 62 6.052 17.630 -7.372 1.00 0.00 H new ATOM 0 HE3 LYS A 62 4.328 17.928 -7.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 5.588 19.929 -6.865 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 4.729 19.487 -5.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 6.399 19.198 -5.564 1.00 0.00 H new ATOM 858 N CYS A 63 5.664 11.980 -3.610 1.00 0.00 N ATOM 859 CA CYS A 63 5.796 11.461 -2.255 1.00 0.00 C ATOM 860 C CYS A 63 6.841 12.366 -1.607 1.00 0.00 C ATOM 861 O CYS A 63 7.796 12.748 -2.282 1.00 0.00 O ATOM 862 CB CYS A 63 6.256 9.993 -2.280 1.00 0.00 C ATOM 863 SG CYS A 63 7.587 9.513 -1.137 1.00 0.00 S ATOM 0 H CYS A 63 6.551 12.322 -3.980 1.00 0.00 H new ATOM 0 HA CYS A 63 4.855 11.466 -1.705 1.00 0.00 H new ATOM 0 HB2 CYS A 63 5.390 9.365 -2.071 1.00 0.00 H new ATOM 0 HB3 CYS A 63 6.582 9.759 -3.294 1.00 0.00 H new ATOM 867 N HIS A 64 6.627 12.777 -0.356 1.00 0.00 N ATOM 868 CA HIS A 64 7.489 13.698 0.372 1.00 0.00 C ATOM 869 C HIS A 64 8.047 12.986 1.598 1.00 0.00 C ATOM 870 O HIS A 64 7.299 12.292 2.287 1.00 0.00 O ATOM 871 CB HIS A 64 6.680 14.937 0.785 1.00 0.00 C ATOM 872 CG HIS A 64 5.868 15.555 -0.327 1.00 0.00 C ATOM 873 ND1 HIS A 64 4.577 16.024 -0.219 1.00 0.00 N ATOM 874 CD2 HIS A 64 6.255 15.714 -1.631 1.00 0.00 C ATOM 875 CE1 HIS A 64 4.203 16.460 -1.434 1.00 0.00 C ATOM 876 NE2 HIS A 64 5.192 16.296 -2.329 1.00 0.00 N ATOM 0 H HIS A 64 5.824 12.467 0.191 1.00 0.00 H new ATOM 0 HA HIS A 64 8.317 14.021 -0.259 1.00 0.00 H new ATOM 0 HB2 HIS A 64 6.008 14.662 1.598 1.00 0.00 H new ATOM 0 HB3 HIS A 64 7.365 15.688 1.178 1.00 0.00 H new ATOM 0 HD1 HIS A 64 4.009 16.038 0.628 1.00 0.00 H new ATOM 0 HD2 HIS A 64 7.213 15.438 -2.047 1.00 0.00 H new ATOM 0 HE1 HIS A 64 3.237 16.885 -1.661 1.00 0.00 H new TER 883 HIS A 64