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 62 LYS NZ :NH3+ 166:sc= 0.915 (180deg=0) USER MOD Set 1.2: A 64 HIS : no HE2:sc= -0.043 K(o=0.87,f=-13!) USER MOD Set 2.1: A 23 ASN : amide:sc= 1.01 K(o=1.9,f=-3.1!) USER MOD Set 2.2: A 33 SER OG : rot -62:sc= 0.915 USER MOD Single : A 1 VAL N :NH3+ -123:sc= -0.303 (180deg=-0.64) USER MOD Single : A 5 TYR OH : rot 180:sc= -0.0907 USER MOD Single : A 8 GLN : amide:sc= 0.978 K(o=0.98,f=-0.94) USER MOD Single : A 9 ASN : amide:sc= -0.0342 K(o=-0.034,f=-1.7) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 1.8 K(o=1.8,f=-9!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -0.0922 X(o=-0.092,f=-0.17) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 32:sc= 1.21 USER MOD Single : A 28 LYS NZ :NH3+ 165:sc= -0.0063 (180deg=-0.167) USER MOD Single : A 29 ASN : amide:sc= 1.17 K(o=1.2,f=-0.0013) USER MOD Single : A 32 LYS NZ :NH3+ -150:sc= 0.921 (180deg=-3.08!) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot -39:sc= 1.24 USER MOD Single : A 42 HIS : no HE2:sc= 1.36 K(o=1.4,f=-9.6!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 TYR OH : rot -72:sc= 0.987 USER MOD Single : A 49 LYS NZ :NH3+ -169:sc= 1.01 (180deg=0.7) USER MOD Single : A 54 ASN : amide:sc= -0.0382 X(o=-0.038,f=-0.038) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -14.505 0.553 5.198 1.00 0.00 N ATOM 2 CA VAL A 1 -13.140 0.292 4.777 1.00 0.00 C ATOM 3 C VAL A 1 -13.094 0.361 3.247 1.00 0.00 C ATOM 4 O VAL A 1 -14.150 0.347 2.615 1.00 0.00 O ATOM 5 CB VAL A 1 -12.670 -1.075 5.309 1.00 0.00 C ATOM 6 CG1 VAL A 1 -12.752 -1.139 6.839 1.00 0.00 C ATOM 7 CG2 VAL A 1 -13.469 -2.248 4.720 1.00 0.00 C ATOM 0 H1 VAL A 1 -14.518 1.363 5.850 1.00 0.00 H new ATOM 0 H2 VAL A 1 -15.090 0.769 4.366 1.00 0.00 H new ATOM 0 H3 VAL A 1 -14.886 -0.286 5.680 1.00 0.00 H new ATOM 0 HA VAL A 1 -12.459 1.038 5.186 1.00 0.00 H new ATOM 0 HB VAL A 1 -11.632 -1.172 4.991 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -12.413 -2.117 7.181 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -12.118 -0.364 7.270 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -13.783 -0.981 7.155 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -13.094 -3.186 5.130 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -14.523 -2.135 4.976 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -13.358 -2.256 3.636 1.00 0.00 H new ATOM 17 N ARG A 2 -11.902 0.434 2.645 1.00 0.00 N ATOM 18 CA ARG A 2 -11.746 0.390 1.199 1.00 0.00 C ATOM 19 C ARG A 2 -10.450 -0.321 0.842 1.00 0.00 C ATOM 20 O ARG A 2 -9.524 -0.332 1.648 1.00 0.00 O ATOM 21 CB ARG A 2 -11.760 1.809 0.627 1.00 0.00 C ATOM 22 CG ARG A 2 -10.562 2.682 1.030 1.00 0.00 C ATOM 23 CD ARG A 2 -10.528 3.105 2.503 1.00 0.00 C ATOM 24 NE ARG A 2 -10.125 4.512 2.673 1.00 0.00 N ATOM 25 CZ ARG A 2 -8.922 4.977 3.050 1.00 0.00 C ATOM 26 NH1 ARG A 2 -7.859 4.171 3.079 1.00 0.00 N ATOM 27 NH2 ARG A 2 -8.786 6.239 3.459 1.00 0.00 N ATOM 0 H ARG A 2 -11.022 0.525 3.153 1.00 0.00 H new ATOM 0 HA ARG A 2 -12.578 -0.164 0.764 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -11.795 1.746 -0.461 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -12.676 2.305 0.947 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -9.645 2.139 0.803 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -10.562 3.579 0.411 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -11.514 2.956 2.944 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -9.835 2.463 3.047 1.00 0.00 H new ATOM 0 HE ARG A 2 -10.841 5.213 2.483 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -7.955 3.191 2.813 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -6.951 4.535 3.367 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -9.597 6.856 3.487 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.871 6.587 3.744 1.00 0.00 H new ATOM 38 N ASP A 3 -10.358 -0.859 -0.374 1.00 0.00 N ATOM 39 CA ASP A 3 -9.140 -1.504 -0.846 1.00 0.00 C ATOM 40 C ASP A 3 -8.322 -0.438 -1.552 1.00 0.00 C ATOM 41 O ASP A 3 -8.860 0.302 -2.379 1.00 0.00 O ATOM 42 CB ASP A 3 -9.427 -2.664 -1.809 1.00 0.00 C ATOM 43 CG ASP A 3 -10.292 -3.768 -1.229 1.00 0.00 C ATOM 44 OD1 ASP A 3 -10.535 -3.750 -0.004 1.00 0.00 O ATOM 45 OD2 ASP A 3 -10.609 -4.682 -2.025 1.00 0.00 O ATOM 0 H ASP A 3 -11.120 -0.859 -1.052 1.00 0.00 H new ATOM 0 HA ASP A 3 -8.606 -1.933 0.002 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -9.916 -2.267 -2.699 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -8.479 -3.095 -2.131 1.00 0.00 H new ATOM 49 N ALA A 4 -7.036 -0.329 -1.240 1.00 0.00 N ATOM 50 CA ALA A 4 -6.253 0.813 -1.671 1.00 0.00 C ATOM 51 C ALA A 4 -4.766 0.512 -1.583 1.00 0.00 C ATOM 52 O ALA A 4 -4.339 -0.428 -0.912 1.00 0.00 O ATOM 53 CB ALA A 4 -6.612 2.027 -0.814 1.00 0.00 C ATOM 0 H ALA A 4 -6.519 -1.017 -0.692 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.485 1.031 -2.713 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.024 2.887 -1.136 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.673 2.250 -0.926 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.395 1.811 0.232 1.00 0.00 H new ATOM 59 N TYR A 5 -3.977 1.348 -2.254 1.00 0.00 N ATOM 60 CA TYR A 5 -2.537 1.330 -2.130 1.00 0.00 C ATOM 61 C TYR A 5 -2.195 1.858 -0.741 1.00 0.00 C ATOM 62 O TYR A 5 -2.344 3.053 -0.502 1.00 0.00 O ATOM 63 CB TYR A 5 -1.923 2.228 -3.208 1.00 0.00 C ATOM 64 CG TYR A 5 -2.292 1.892 -4.636 1.00 0.00 C ATOM 65 CD1 TYR A 5 -1.566 0.917 -5.341 1.00 0.00 C ATOM 66 CD2 TYR A 5 -3.311 2.612 -5.288 1.00 0.00 C ATOM 67 CE1 TYR A 5 -1.871 0.648 -6.685 1.00 0.00 C ATOM 68 CE2 TYR A 5 -3.598 2.361 -6.639 1.00 0.00 C ATOM 69 CZ TYR A 5 -2.866 1.391 -7.343 1.00 0.00 C ATOM 70 OH TYR A 5 -3.064 1.232 -8.682 1.00 0.00 O ATOM 0 H TYR A 5 -4.328 2.056 -2.899 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.141 0.323 -2.259 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.221 3.258 -3.009 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -0.838 2.186 -3.114 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.773 0.374 -4.849 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -3.873 3.359 -4.748 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -1.341 -0.130 -7.213 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -4.381 2.913 -7.137 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.790 1.820 -8.977 1.00 0.00 H new ATOM 79 N ILE A 6 -1.776 1.003 0.189 1.00 0.00 N ATOM 80 CA ILE A 6 -1.351 1.482 1.494 1.00 0.00 C ATOM 81 C ILE A 6 -0.155 2.428 1.340 1.00 0.00 C ATOM 82 O ILE A 6 0.690 2.215 0.469 1.00 0.00 O ATOM 83 CB ILE A 6 -1.079 0.292 2.424 1.00 0.00 C ATOM 84 CG1 ILE A 6 -0.784 0.779 3.849 1.00 0.00 C ATOM 85 CG2 ILE A 6 0.029 -0.638 1.898 1.00 0.00 C ATOM 86 CD1 ILE A 6 -1.194 -0.276 4.873 1.00 0.00 C ATOM 0 H ILE A 6 -1.723 -0.008 0.063 1.00 0.00 H new ATOM 0 HA ILE A 6 -2.145 2.064 1.962 1.00 0.00 H new ATOM 0 HB ILE A 6 -1.986 -0.311 2.448 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.279 0.999 3.951 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.322 1.708 4.040 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.176 -1.461 2.598 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -0.261 -1.036 0.926 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.958 -0.077 1.797 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.977 0.088 5.877 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -2.262 -0.476 4.782 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -0.637 -1.195 4.692 1.00 0.00 H new ATOM 97 N ALA A 7 -0.096 3.484 2.158 1.00 0.00 N ATOM 98 CA ALA A 7 0.950 4.489 2.073 1.00 0.00 C ATOM 99 C ALA A 7 1.354 4.980 3.459 1.00 0.00 C ATOM 100 O ALA A 7 0.564 4.926 4.399 1.00 0.00 O ATOM 101 CB ALA A 7 0.469 5.659 1.214 1.00 0.00 C ATOM 0 H ALA A 7 -0.777 3.659 2.897 1.00 0.00 H new ATOM 0 HA ALA A 7 1.828 4.038 1.610 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.255 6.412 1.151 1.00 0.00 H new ATOM 0 HB2 ALA A 7 0.229 5.301 0.213 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -0.420 6.100 1.665 1.00 0.00 H new ATOM 107 N GLN A 8 2.587 5.485 3.552 1.00 0.00 N ATOM 108 CA GLN A 8 3.186 6.080 4.737 1.00 0.00 C ATOM 109 C GLN A 8 3.564 7.535 4.456 1.00 0.00 C ATOM 110 O GLN A 8 3.471 8.000 3.316 1.00 0.00 O ATOM 111 CB GLN A 8 4.413 5.258 5.164 1.00 0.00 C ATOM 112 CG GLN A 8 5.352 4.936 3.991 1.00 0.00 C ATOM 113 CD GLN A 8 6.658 4.289 4.439 1.00 0.00 C ATOM 114 OE1 GLN A 8 6.905 4.101 5.625 1.00 0.00 O ATOM 115 NE2 GLN A 8 7.512 3.934 3.486 1.00 0.00 N ATOM 0 H GLN A 8 3.224 5.487 2.756 1.00 0.00 H new ATOM 0 HA GLN A 8 2.466 6.071 5.555 1.00 0.00 H new ATOM 0 HB2 GLN A 8 4.966 5.808 5.926 1.00 0.00 H new ATOM 0 HB3 GLN A 8 4.079 4.327 5.622 1.00 0.00 H new ATOM 0 HG2 GLN A 8 4.842 4.270 3.296 1.00 0.00 H new ATOM 0 HG3 GLN A 8 5.575 5.854 3.447 1.00 0.00 H new ATOM 0 HE21 GLN A 8 7.282 4.102 2.507 1.00 0.00 H new ATOM 0 HE22 GLN A 8 8.398 3.493 3.733 1.00 0.00 H new ATOM 122 N ASN A 9 3.999 8.230 5.513 1.00 0.00 N ATOM 123 CA ASN A 9 4.507 9.599 5.528 1.00 0.00 C ATOM 124 C ASN A 9 5.421 9.896 4.329 1.00 0.00 C ATOM 125 O ASN A 9 6.554 9.427 4.305 1.00 0.00 O ATOM 126 CB ASN A 9 5.247 9.864 6.850 1.00 0.00 C ATOM 127 CG ASN A 9 6.260 8.778 7.207 1.00 0.00 C ATOM 128 OD1 ASN A 9 5.865 7.701 7.644 1.00 0.00 O ATOM 129 ND2 ASN A 9 7.554 9.039 7.046 1.00 0.00 N ATOM 0 H ASN A 9 4.004 7.817 6.446 1.00 0.00 H new ATOM 0 HA ASN A 9 3.652 10.270 5.447 1.00 0.00 H new ATOM 0 HB2 ASN A 9 5.762 10.823 6.784 1.00 0.00 H new ATOM 0 HB3 ASN A 9 4.517 9.949 7.655 1.00 0.00 H new ATOM 0 HD21 ASN A 9 8.250 8.334 7.288 1.00 0.00 H new ATOM 0 HD22 ASN A 9 7.850 9.944 6.680 1.00 0.00 H new ATOM 135 N TYR A 10 4.999 10.689 3.338 1.00 0.00 N ATOM 136 CA TYR A 10 3.663 11.221 3.116 1.00 0.00 C ATOM 137 C TYR A 10 3.256 10.921 1.680 1.00 0.00 C ATOM 138 O TYR A 10 3.574 11.694 0.783 1.00 0.00 O ATOM 139 CB TYR A 10 3.639 12.728 3.406 1.00 0.00 C ATOM 140 CG TYR A 10 2.262 13.226 3.791 1.00 0.00 C ATOM 141 CD1 TYR A 10 1.300 13.480 2.795 1.00 0.00 C ATOM 142 CD2 TYR A 10 1.893 13.279 5.149 1.00 0.00 C ATOM 143 CE1 TYR A 10 -0.023 13.782 3.158 1.00 0.00 C ATOM 144 CE2 TYR A 10 0.569 13.583 5.509 1.00 0.00 C ATOM 145 CZ TYR A 10 -0.391 13.828 4.512 1.00 0.00 C ATOM 146 OH TYR A 10 -1.683 14.096 4.852 1.00 0.00 O ATOM 0 H TYR A 10 5.645 10.998 2.611 1.00 0.00 H new ATOM 0 HA TYR A 10 2.949 10.750 3.792 1.00 0.00 H new ATOM 0 HB2 TYR A 10 4.340 12.950 4.211 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.984 13.269 2.525 1.00 0.00 H new ATOM 0 HD1 TYR A 10 1.579 13.443 1.752 1.00 0.00 H new ATOM 0 HD2 TYR A 10 2.629 13.086 5.915 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -0.759 13.979 2.393 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.289 13.628 6.551 1.00 0.00 H new ATOM 0 HH TYR A 10 -1.772 14.090 5.828 1.00 0.00 H new ATOM 155 N ASN A 11 2.561 9.802 1.483 1.00 0.00 N ATOM 156 CA ASN A 11 2.091 9.268 0.210 1.00 0.00 C ATOM 157 C ASN A 11 3.147 8.355 -0.412 1.00 0.00 C ATOM 158 O ASN A 11 3.189 8.220 -1.637 1.00 0.00 O ATOM 159 CB ASN A 11 1.680 10.367 -0.794 1.00 0.00 C ATOM 160 CG ASN A 11 0.665 9.848 -1.807 1.00 0.00 C ATOM 161 OD1 ASN A 11 -0.324 9.230 -1.441 1.00 0.00 O ATOM 162 ND2 ASN A 11 0.885 10.085 -3.094 1.00 0.00 N ATOM 0 H ASN A 11 2.294 9.204 2.265 1.00 0.00 H new ATOM 0 HA ASN A 11 1.193 8.691 0.431 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.256 11.214 -0.254 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.564 10.732 -1.317 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.224 9.750 -3.795 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.715 10.602 -3.383 1.00 0.00 H new ATOM 168 N CYS A 12 4.031 7.752 0.389 1.00 0.00 N ATOM 169 CA CYS A 12 5.094 6.893 -0.126 1.00 0.00 C ATOM 170 C CYS A 12 4.710 5.434 0.080 1.00 0.00 C ATOM 171 O CYS A 12 4.005 5.108 1.031 1.00 0.00 O ATOM 172 CB CYS A 12 6.427 7.192 0.563 1.00 0.00 C ATOM 173 SG CYS A 12 7.468 8.442 -0.229 1.00 0.00 S ATOM 0 H CYS A 12 4.028 7.846 1.405 1.00 0.00 H new ATOM 0 HA CYS A 12 5.217 7.091 -1.191 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.221 7.513 1.584 1.00 0.00 H new ATOM 0 HB3 CYS A 12 6.995 6.264 0.629 1.00 0.00 H new ATOM 177 N VAL A 13 5.196 4.562 -0.805 1.00 0.00 N ATOM 178 CA VAL A 13 5.104 3.116 -0.640 1.00 0.00 C ATOM 179 C VAL A 13 6.216 2.647 0.307 1.00 0.00 C ATOM 180 O VAL A 13 7.001 3.459 0.796 1.00 0.00 O ATOM 181 CB VAL A 13 5.169 2.406 -2.010 1.00 0.00 C ATOM 182 CG1 VAL A 13 3.966 2.783 -2.880 1.00 0.00 C ATOM 183 CG2 VAL A 13 6.465 2.698 -2.779 1.00 0.00 C ATOM 0 H VAL A 13 5.668 4.845 -1.663 1.00 0.00 H new ATOM 0 HA VAL A 13 4.143 2.854 -0.197 1.00 0.00 H new ATOM 0 HB VAL A 13 5.149 1.338 -1.793 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.036 2.270 -3.839 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.046 2.487 -2.376 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.959 3.860 -3.045 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.449 2.170 -3.733 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.548 3.770 -2.959 1.00 0.00 H new ATOM 0 HG23 VAL A 13 7.320 2.362 -2.192 1.00 0.00 H new ATOM 193 N TYR A 14 6.291 1.333 0.543 1.00 0.00 N ATOM 194 CA TYR A 14 7.262 0.703 1.435 1.00 0.00 C ATOM 195 C TYR A 14 8.346 -0.058 0.660 1.00 0.00 C ATOM 196 O TYR A 14 9.196 -0.694 1.274 1.00 0.00 O ATOM 197 CB TYR A 14 6.515 -0.243 2.384 1.00 0.00 C ATOM 198 CG TYR A 14 5.396 0.430 3.154 1.00 0.00 C ATOM 199 CD1 TYR A 14 4.120 0.547 2.574 1.00 0.00 C ATOM 200 CD2 TYR A 14 5.647 1.005 4.412 1.00 0.00 C ATOM 201 CE1 TYR A 14 3.116 1.269 3.236 1.00 0.00 C ATOM 202 CE2 TYR A 14 4.607 1.633 5.118 1.00 0.00 C ATOM 203 CZ TYR A 14 3.341 1.769 4.526 1.00 0.00 C ATOM 204 OH TYR A 14 2.317 2.371 5.193 1.00 0.00 O ATOM 0 H TYR A 14 5.659 0.662 0.105 1.00 0.00 H new ATOM 0 HA TYR A 14 7.771 1.482 2.003 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.102 -1.071 1.808 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.226 -0.671 3.091 1.00 0.00 H new ATOM 0 HD1 TYR A 14 3.914 0.082 1.621 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.639 0.964 4.836 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.167 1.440 2.750 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.781 2.011 6.115 1.00 0.00 H new ATOM 0 HH TYR A 14 2.628 2.664 6.075 1.00 0.00 H new ATOM 213 N HIS A 15 8.303 -0.015 -0.678 1.00 0.00 N ATOM 214 CA HIS A 15 9.191 -0.761 -1.563 1.00 0.00 C ATOM 215 C HIS A 15 9.288 -2.234 -1.147 1.00 0.00 C ATOM 216 O HIS A 15 10.368 -2.770 -0.906 1.00 0.00 O ATOM 217 CB HIS A 15 10.557 -0.069 -1.676 1.00 0.00 C ATOM 218 CG HIS A 15 11.446 -0.684 -2.730 1.00 0.00 C ATOM 219 ND1 HIS A 15 11.164 -0.783 -4.076 1.00 0.00 N ATOM 220 CD2 HIS A 15 12.631 -1.334 -2.509 1.00 0.00 C ATOM 221 CE1 HIS A 15 12.166 -1.472 -4.648 1.00 0.00 C ATOM 222 NE2 HIS A 15 13.086 -1.825 -3.737 1.00 0.00 N ATOM 0 H HIS A 15 7.628 0.558 -1.184 1.00 0.00 H new ATOM 0 HA HIS A 15 8.762 -0.763 -2.565 1.00 0.00 H new ATOM 0 HB2 HIS A 15 10.406 0.985 -1.907 1.00 0.00 H new ATOM 0 HB3 HIS A 15 11.062 -0.115 -0.711 1.00 0.00 H new ATOM 0 HD2 HIS A 15 13.126 -1.447 -1.556 1.00 0.00 H new ATOM 0 HE1 HIS A 15 12.223 -1.710 -5.700 1.00 0.00 H new ATOM 0 HE2 HIS A 15 13.946 -2.347 -3.906 1.00 0.00 H new ATOM 229 N CYS A 16 8.135 -2.904 -1.084 1.00 0.00 N ATOM 230 CA CYS A 16 8.087 -4.333 -0.818 1.00 0.00 C ATOM 231 C CYS A 16 8.857 -5.107 -1.885 1.00 0.00 C ATOM 232 O CYS A 16 8.751 -4.807 -3.074 1.00 0.00 O ATOM 233 CB CYS A 16 6.642 -4.831 -0.804 1.00 0.00 C ATOM 234 SG CYS A 16 5.784 -4.661 -2.385 1.00 0.00 S ATOM 0 H CYS A 16 7.220 -2.472 -1.215 1.00 0.00 H new ATOM 0 HA CYS A 16 8.543 -4.500 0.158 1.00 0.00 H new ATOM 0 HB2 CYS A 16 6.634 -5.881 -0.510 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.088 -4.283 -0.042 1.00 0.00 H new ATOM 238 N ALA A 17 9.591 -6.135 -1.456 1.00 0.00 N ATOM 239 CA ALA A 17 10.227 -7.102 -2.342 1.00 0.00 C ATOM 240 C ALA A 17 9.343 -8.340 -2.542 1.00 0.00 C ATOM 241 O ALA A 17 9.577 -9.110 -3.471 1.00 0.00 O ATOM 242 CB ALA A 17 11.584 -7.501 -1.757 1.00 0.00 C ATOM 0 H ALA A 17 9.761 -6.319 -0.467 1.00 0.00 H new ATOM 0 HA ALA A 17 10.370 -6.642 -3.320 1.00 0.00 H new ATOM 0 HB1 ALA A 17 12.065 -8.224 -2.415 1.00 0.00 H new ATOM 0 HB2 ALA A 17 12.215 -6.617 -1.666 1.00 0.00 H new ATOM 0 HB3 ALA A 17 11.439 -7.946 -0.773 1.00 0.00 H new ATOM 248 N ARG A 18 8.372 -8.565 -1.647 1.00 0.00 N ATOM 249 CA ARG A 18 7.479 -9.715 -1.660 1.00 0.00 C ATOM 250 C ARG A 18 6.095 -9.261 -1.203 1.00 0.00 C ATOM 251 O ARG A 18 5.995 -8.479 -0.257 1.00 0.00 O ATOM 252 CB ARG A 18 7.974 -10.785 -0.671 1.00 0.00 C ATOM 253 CG ARG A 18 9.382 -11.334 -0.936 1.00 0.00 C ATOM 254 CD ARG A 18 9.490 -12.131 -2.242 1.00 0.00 C ATOM 255 NE ARG A 18 8.652 -13.341 -2.217 1.00 0.00 N ATOM 256 CZ ARG A 18 8.421 -14.131 -3.279 1.00 0.00 C ATOM 257 NH1 ARG A 18 8.965 -13.829 -4.463 1.00 0.00 N ATOM 258 NH2 ARG A 18 7.656 -15.220 -3.148 1.00 0.00 N ATOM 0 H ARG A 18 8.186 -7.928 -0.873 1.00 0.00 H new ATOM 0 HA ARG A 18 7.449 -10.130 -2.667 1.00 0.00 H new ATOM 0 HB2 ARG A 18 7.951 -10.363 0.334 1.00 0.00 H new ATOM 0 HB3 ARG A 18 7.271 -11.618 -0.683 1.00 0.00 H new ATOM 0 HG2 ARG A 18 10.088 -10.504 -0.966 1.00 0.00 H new ATOM 0 HG3 ARG A 18 9.677 -11.973 -0.104 1.00 0.00 H new ATOM 0 HD2 ARG A 18 9.191 -11.499 -3.079 1.00 0.00 H new ATOM 0 HD3 ARG A 18 10.529 -12.413 -2.411 1.00 0.00 H new ATOM 0 HE ARG A 18 8.216 -13.598 -1.331 1.00 0.00 H new ATOM 0 HH11 ARG A 18 9.553 -13.001 -4.558 1.00 0.00 H new ATOM 0 HH12 ARG A 18 8.792 -14.427 -5.271 1.00 0.00 H new ATOM 0 HH21 ARG A 18 7.248 -15.451 -2.242 1.00 0.00 H new ATOM 0 HH22 ARG A 18 7.480 -15.820 -3.954 1.00 0.00 H new ATOM 269 N ASP A 19 5.045 -9.811 -1.817 1.00 0.00 N ATOM 270 CA ASP A 19 3.660 -9.673 -1.392 1.00 0.00 C ATOM 271 C ASP A 19 3.531 -9.873 0.110 1.00 0.00 C ATOM 272 O ASP A 19 3.005 -9.015 0.810 1.00 0.00 O ATOM 273 CB ASP A 19 2.816 -10.720 -2.129 1.00 0.00 C ATOM 274 CG ASP A 19 2.947 -10.549 -3.627 1.00 0.00 C ATOM 275 OD1 ASP A 19 4.046 -10.898 -4.112 1.00 0.00 O ATOM 276 OD2 ASP A 19 1.982 -10.022 -4.222 1.00 0.00 O ATOM 0 H ASP A 19 5.145 -10.385 -2.654 1.00 0.00 H new ATOM 0 HA ASP A 19 3.310 -8.668 -1.630 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.137 -11.721 -1.842 1.00 0.00 H new ATOM 0 HB3 ASP A 19 1.770 -10.624 -1.836 1.00 0.00 H new ATOM 280 N ALA A 20 4.015 -11.019 0.597 1.00 0.00 N ATOM 281 CA ALA A 20 3.864 -11.445 1.980 1.00 0.00 C ATOM 282 C ALA A 20 4.274 -10.355 2.969 1.00 0.00 C ATOM 283 O ALA A 20 3.521 -10.058 3.892 1.00 0.00 O ATOM 284 CB ALA A 20 4.658 -12.734 2.214 1.00 0.00 C ATOM 0 H ALA A 20 4.532 -11.686 0.024 1.00 0.00 H new ATOM 0 HA ALA A 20 2.807 -11.641 2.159 1.00 0.00 H new ATOM 0 HB1 ALA A 20 4.542 -13.050 3.251 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.285 -13.516 1.553 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.713 -12.555 2.005 1.00 0.00 H new ATOM 290 N TYR A 21 5.443 -9.743 2.760 1.00 0.00 N ATOM 291 CA TYR A 21 5.905 -8.636 3.590 1.00 0.00 C ATOM 292 C TYR A 21 4.836 -7.548 3.665 1.00 0.00 C ATOM 293 O TYR A 21 4.481 -7.073 4.742 1.00 0.00 O ATOM 294 CB TYR A 21 7.207 -8.065 3.014 1.00 0.00 C ATOM 295 CG TYR A 21 7.610 -6.731 3.615 1.00 0.00 C ATOM 296 CD1 TYR A 21 8.103 -6.672 4.932 1.00 0.00 C ATOM 297 CD2 TYR A 21 7.330 -5.537 2.922 1.00 0.00 C ATOM 298 CE1 TYR A 21 8.330 -5.428 5.544 1.00 0.00 C ATOM 299 CE2 TYR A 21 7.552 -4.294 3.536 1.00 0.00 C ATOM 300 CZ TYR A 21 8.045 -4.239 4.850 1.00 0.00 C ATOM 301 OH TYR A 21 8.232 -3.029 5.449 1.00 0.00 O ATOM 0 H TYR A 21 6.089 -10.002 2.015 1.00 0.00 H new ATOM 0 HA TYR A 21 6.094 -9.003 4.599 1.00 0.00 H new ATOM 0 HB2 TYR A 21 8.011 -8.783 3.176 1.00 0.00 H new ATOM 0 HB3 TYR A 21 7.096 -7.948 1.936 1.00 0.00 H new ATOM 0 HD1 TYR A 21 8.307 -7.584 5.473 1.00 0.00 H new ATOM 0 HD2 TYR A 21 6.943 -5.578 1.915 1.00 0.00 H new ATOM 0 HE1 TYR A 21 8.724 -5.385 6.549 1.00 0.00 H new ATOM 0 HE2 TYR A 21 7.344 -3.381 2.998 1.00 0.00 H new ATOM 0 HH TYR A 21 7.986 -2.314 4.826 1.00 0.00 H new ATOM 310 N CYS A 22 4.329 -7.123 2.509 1.00 0.00 N ATOM 311 CA CYS A 22 3.379 -6.024 2.510 1.00 0.00 C ATOM 312 C CYS A 22 1.999 -6.466 2.984 1.00 0.00 C ATOM 313 O CYS A 22 1.287 -5.664 3.564 1.00 0.00 O ATOM 314 CB CYS A 22 3.346 -5.281 1.180 1.00 0.00 C ATOM 315 SG CYS A 22 3.173 -3.492 1.417 1.00 0.00 S ATOM 0 H CYS A 22 4.553 -7.510 1.592 1.00 0.00 H new ATOM 0 HA CYS A 22 3.734 -5.298 3.241 1.00 0.00 H new ATOM 0 HB2 CYS A 22 4.261 -5.488 0.625 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.516 -5.650 0.577 1.00 0.00 H new ATOM 319 N ASN A 23 1.622 -7.736 2.799 1.00 0.00 N ATOM 320 CA ASN A 23 0.409 -8.299 3.386 1.00 0.00 C ATOM 321 C ASN A 23 0.497 -8.239 4.910 1.00 0.00 C ATOM 322 O ASN A 23 -0.422 -7.757 5.568 1.00 0.00 O ATOM 323 CB ASN A 23 0.198 -9.733 2.887 1.00 0.00 C ATOM 324 CG ASN A 23 -0.998 -10.403 3.551 1.00 0.00 C ATOM 325 OD1 ASN A 23 -2.080 -10.454 2.975 1.00 0.00 O ATOM 326 ND2 ASN A 23 -0.830 -10.930 4.760 1.00 0.00 N ATOM 0 H ASN A 23 2.153 -8.401 2.236 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.455 -7.711 3.075 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.053 -9.722 1.807 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.096 -10.320 3.082 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -1.611 -11.389 5.229 1.00 0.00 H new ATOM 0 HD22 ASN A 23 0.079 -10.875 5.218 1.00 0.00 H new ATOM 332 N GLU A 24 1.618 -8.706 5.471 1.00 0.00 N ATOM 333 CA GLU A 24 1.917 -8.571 6.883 1.00 0.00 C ATOM 334 C GLU A 24 1.735 -7.109 7.303 1.00 0.00 C ATOM 335 O GLU A 24 1.036 -6.823 8.274 1.00 0.00 O ATOM 336 CB GLU A 24 3.330 -9.110 7.147 1.00 0.00 C ATOM 337 CG GLU A 24 3.810 -8.776 8.560 1.00 0.00 C ATOM 338 CD GLU A 24 5.137 -9.444 8.901 1.00 0.00 C ATOM 339 OE1 GLU A 24 5.859 -9.809 7.948 1.00 0.00 O ATOM 340 OE2 GLU A 24 5.405 -9.563 10.115 1.00 0.00 O ATOM 0 H GLU A 24 2.344 -9.191 4.944 1.00 0.00 H new ATOM 0 HA GLU A 24 1.230 -9.159 7.492 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.339 -10.191 7.006 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.022 -8.688 6.419 1.00 0.00 H new ATOM 0 HG2 GLU A 24 3.915 -7.696 8.658 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.054 -9.089 9.280 1.00 0.00 H new ATOM 345 N LEU A 25 2.320 -6.178 6.547 1.00 0.00 N ATOM 346 CA LEU A 25 2.168 -4.748 6.792 1.00 0.00 C ATOM 347 C LEU A 25 0.690 -4.335 6.826 1.00 0.00 C ATOM 348 O LEU A 25 0.274 -3.622 7.742 1.00 0.00 O ATOM 349 CB LEU A 25 2.992 -3.939 5.777 1.00 0.00 C ATOM 350 CG LEU A 25 3.169 -2.473 6.195 1.00 0.00 C ATOM 351 CD1 LEU A 25 4.535 -1.969 5.725 1.00 0.00 C ATOM 352 CD2 LEU A 25 2.089 -1.568 5.593 1.00 0.00 C ATOM 0 H LEU A 25 2.913 -6.398 5.747 1.00 0.00 H new ATOM 0 HA LEU A 25 2.564 -4.521 7.782 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.973 -4.401 5.660 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.503 -3.979 4.804 1.00 0.00 H new ATOM 0 HG LEU A 25 3.088 -2.434 7.281 1.00 0.00 H new ATOM 0 HD11 LEU A 25 4.661 -0.928 6.022 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.321 -2.573 6.178 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.598 -2.047 4.640 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.254 -0.540 5.916 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.137 -1.619 4.505 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.107 -1.900 5.929 1.00 0.00 H new ATOM 363 N CYS A 26 -0.110 -4.786 5.852 1.00 0.00 N ATOM 364 CA CYS A 26 -1.547 -4.533 5.796 1.00 0.00 C ATOM 365 C CYS A 26 -2.148 -4.916 7.144 1.00 0.00 C ATOM 366 O CYS A 26 -2.725 -4.066 7.816 1.00 0.00 O ATOM 367 CB CYS A 26 -2.262 -5.302 4.667 1.00 0.00 C ATOM 368 SG CYS A 26 -1.689 -5.086 2.966 1.00 0.00 S ATOM 0 H CYS A 26 0.232 -5.345 5.071 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.692 -3.475 5.578 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -2.202 -6.365 4.903 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -3.316 -5.027 4.697 1.00 0.00 H new ATOM 372 N THR A 27 -1.956 -6.165 7.579 1.00 0.00 N ATOM 373 CA THR A 27 -2.509 -6.624 8.849 1.00 0.00 C ATOM 374 C THR A 27 -1.985 -5.799 10.029 1.00 0.00 C ATOM 375 O THR A 27 -2.745 -5.471 10.939 1.00 0.00 O ATOM 376 CB THR A 27 -2.304 -8.137 9.003 1.00 0.00 C ATOM 377 OG1 THR A 27 -1.024 -8.541 8.570 1.00 0.00 O ATOM 378 CG2 THR A 27 -3.318 -8.891 8.137 1.00 0.00 C ATOM 0 H THR A 27 -1.424 -6.871 7.070 1.00 0.00 H new ATOM 0 HA THR A 27 -3.586 -6.456 8.849 1.00 0.00 H new ATOM 0 HB THR A 27 -2.426 -8.363 10.062 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.379 -7.823 8.742 1.00 0.00 H new ATOM 0 HG21 THR A 27 -3.167 -9.964 8.251 1.00 0.00 H new ATOM 0 HG22 THR A 27 -4.329 -8.631 8.451 1.00 0.00 H new ATOM 0 HG23 THR A 27 -3.181 -8.614 7.092 1.00 0.00 H new ATOM 386 N LYS A 28 -0.713 -5.396 9.993 1.00 0.00 N ATOM 387 CA LYS A 28 -0.128 -4.513 10.993 1.00 0.00 C ATOM 388 C LYS A 28 -0.924 -3.202 11.067 1.00 0.00 C ATOM 389 O LYS A 28 -1.081 -2.636 12.146 1.00 0.00 O ATOM 390 CB LYS A 28 1.356 -4.261 10.663 1.00 0.00 C ATOM 391 CG LYS A 28 2.298 -4.247 11.877 1.00 0.00 C ATOM 392 CD LYS A 28 2.053 -3.087 12.859 1.00 0.00 C ATOM 393 CE LYS A 28 1.229 -3.463 14.103 1.00 0.00 C ATOM 394 NZ LYS A 28 1.924 -4.428 14.979 1.00 0.00 N ATOM 0 H LYS A 28 -0.059 -5.678 9.262 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.178 -4.986 11.974 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.694 -5.030 9.969 1.00 0.00 H new ATOM 0 HB3 LYS A 28 1.440 -3.305 10.146 1.00 0.00 H new ATOM 0 HG2 LYS A 28 2.193 -5.190 12.414 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.327 -4.195 11.522 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.016 -2.693 13.183 1.00 0.00 H new ATOM 0 HD3 LYS A 28 1.541 -2.283 12.330 1.00 0.00 H new ATOM 0 HE2 LYS A 28 1.004 -2.560 14.671 1.00 0.00 H new ATOM 0 HE3 LYS A 28 0.276 -3.887 13.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 1.456 -4.454 15.907 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 1.891 -5.374 14.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 2.915 -4.136 15.099 1.00 0.00 H new ATOM 404 N ASN A 29 -1.434 -2.735 9.924 1.00 0.00 N ATOM 405 CA ASN A 29 -2.248 -1.528 9.812 1.00 0.00 C ATOM 406 C ASN A 29 -3.748 -1.859 9.811 1.00 0.00 C ATOM 407 O ASN A 29 -4.559 -1.039 9.387 1.00 0.00 O ATOM 408 CB ASN A 29 -1.840 -0.752 8.551 1.00 0.00 C ATOM 409 CG ASN A 29 -0.449 -0.135 8.679 1.00 0.00 C ATOM 410 OD1 ASN A 29 -0.313 1.057 8.934 1.00 0.00 O ATOM 411 ND2 ASN A 29 0.601 -0.930 8.499 1.00 0.00 N ATOM 0 H ASN A 29 -1.286 -3.201 9.029 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.068 -0.899 10.684 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -1.861 -1.422 7.691 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -2.569 0.035 8.359 1.00 0.00 H new ATOM 0 HD21 ASN A 29 1.545 -0.552 8.572 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.462 -1.918 8.288 1.00 0.00 H new ATOM 417 N GLY A 30 -4.140 -3.040 10.303 1.00 0.00 N ATOM 418 CA GLY A 30 -5.539 -3.409 10.477 1.00 0.00 C ATOM 419 C GLY A 30 -6.306 -3.571 9.160 1.00 0.00 C ATOM 420 O GLY A 30 -7.531 -3.487 9.160 1.00 0.00 O ATOM 0 H GLY A 30 -3.486 -3.768 10.592 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.591 -4.344 11.034 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -6.033 -2.649 11.083 1.00 0.00 H new ATOM 424 N ALA A 31 -5.601 -3.838 8.059 1.00 0.00 N ATOM 425 CA ALA A 31 -6.177 -4.219 6.776 1.00 0.00 C ATOM 426 C ALA A 31 -6.073 -5.727 6.624 1.00 0.00 C ATOM 427 O ALA A 31 -5.046 -6.302 6.970 1.00 0.00 O ATOM 428 CB ALA A 31 -5.415 -3.548 5.640 1.00 0.00 C ATOM 0 H ALA A 31 -4.582 -3.793 8.039 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.220 -3.904 6.738 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.854 -3.839 4.686 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.475 -2.465 5.751 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.371 -3.858 5.669 1.00 0.00 H new ATOM 434 N LYS A 32 -7.119 -6.381 6.115 1.00 0.00 N ATOM 435 CA LYS A 32 -7.195 -7.832 6.233 1.00 0.00 C ATOM 436 C LYS A 32 -6.052 -8.581 5.534 1.00 0.00 C ATOM 437 O LYS A 32 -5.643 -9.631 6.017 1.00 0.00 O ATOM 438 CB LYS A 32 -8.583 -8.378 5.873 1.00 0.00 C ATOM 439 CG LYS A 32 -8.994 -8.354 4.391 1.00 0.00 C ATOM 440 CD LYS A 32 -10.196 -9.302 4.262 1.00 0.00 C ATOM 441 CE LYS A 32 -10.911 -9.326 2.901 1.00 0.00 C ATOM 442 NZ LYS A 32 -11.796 -8.162 2.701 1.00 0.00 N ATOM 0 H LYS A 32 -7.902 -5.942 5.631 1.00 0.00 H new ATOM 0 HA LYS A 32 -7.047 -8.040 7.293 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.639 -9.410 6.221 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -9.324 -7.811 6.437 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -9.260 -7.344 4.077 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.172 -8.680 3.754 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -9.858 -10.313 4.487 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -10.926 -9.033 5.026 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -10.167 -9.352 2.105 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -11.497 -10.241 2.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -12.591 -8.432 2.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -12.161 -7.842 3.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -11.260 -7.391 2.254 1.00 0.00 H new ATOM 452 N SER A 33 -5.558 -8.065 4.403 1.00 0.00 N ATOM 453 CA SER A 33 -4.520 -8.713 3.600 1.00 0.00 C ATOM 454 C SER A 33 -4.060 -7.750 2.509 1.00 0.00 C ATOM 455 O SER A 33 -4.646 -6.678 2.374 1.00 0.00 O ATOM 456 CB SER A 33 -5.067 -10.009 2.963 1.00 0.00 C ATOM 457 OG SER A 33 -4.639 -11.146 3.680 1.00 0.00 O ATOM 0 H SER A 33 -5.873 -7.175 4.017 1.00 0.00 H new ATOM 0 HA SER A 33 -3.677 -8.972 4.240 1.00 0.00 H new ATOM 0 HB2 SER A 33 -6.156 -9.977 2.943 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.731 -10.080 1.928 1.00 0.00 H new ATOM 0 HG SER A 33 -3.661 -11.206 3.645 1.00 0.00 H new ATOM 462 N GLY A 34 -3.065 -8.138 1.702 1.00 0.00 N ATOM 463 CA GLY A 34 -2.724 -7.419 0.483 1.00 0.00 C ATOM 464 C GLY A 34 -1.832 -8.248 -0.430 1.00 0.00 C ATOM 465 O GLY A 34 -1.610 -9.430 -0.174 1.00 0.00 O ATOM 0 H GLY A 34 -2.481 -8.955 1.880 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.637 -7.149 -0.048 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -2.218 -6.488 0.739 1.00 0.00 H new ATOM 469 N SER A 35 -1.326 -7.614 -1.488 1.00 0.00 N ATOM 470 CA SER A 35 -0.382 -8.192 -2.436 1.00 0.00 C ATOM 471 C SER A 35 0.501 -7.064 -2.972 1.00 0.00 C ATOM 472 O SER A 35 0.247 -5.900 -2.655 1.00 0.00 O ATOM 473 CB SER A 35 -1.150 -8.910 -3.551 1.00 0.00 C ATOM 474 OG SER A 35 -2.143 -8.057 -4.093 1.00 0.00 O ATOM 0 H SER A 35 -1.573 -6.650 -1.714 1.00 0.00 H new ATOM 0 HA SER A 35 0.256 -8.935 -1.959 1.00 0.00 H new ATOM 0 HB2 SER A 35 -0.460 -9.220 -4.336 1.00 0.00 H new ATOM 0 HB3 SER A 35 -1.613 -9.815 -3.158 1.00 0.00 H new ATOM 0 HG SER A 35 -2.625 -8.527 -4.805 1.00 0.00 H new ATOM 479 N CYS A 36 1.528 -7.393 -3.760 1.00 0.00 N ATOM 480 CA CYS A 36 2.463 -6.422 -4.316 1.00 0.00 C ATOM 481 C CYS A 36 2.453 -6.444 -5.841 1.00 0.00 C ATOM 482 O CYS A 36 3.332 -7.053 -6.448 1.00 0.00 O ATOM 483 CB CYS A 36 3.867 -6.609 -3.739 1.00 0.00 C ATOM 484 SG CYS A 36 4.047 -5.778 -2.150 1.00 0.00 S ATOM 0 H CYS A 36 1.733 -8.355 -4.031 1.00 0.00 H new ATOM 0 HA CYS A 36 2.129 -5.429 -4.017 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.073 -7.673 -3.619 1.00 0.00 H new ATOM 0 HB3 CYS A 36 4.604 -6.218 -4.440 1.00 0.00 H new ATOM 488 N PRO A 37 1.484 -5.771 -6.483 1.00 0.00 N ATOM 489 CA PRO A 37 1.463 -5.653 -7.928 1.00 0.00 C ATOM 490 C PRO A 37 2.705 -4.905 -8.424 1.00 0.00 C ATOM 491 O PRO A 37 3.009 -3.794 -7.979 1.00 0.00 O ATOM 492 CB PRO A 37 0.162 -4.925 -8.275 1.00 0.00 C ATOM 493 CG PRO A 37 -0.176 -4.155 -7.000 1.00 0.00 C ATOM 494 CD PRO A 37 0.356 -5.062 -5.895 1.00 0.00 C ATOM 0 HA PRO A 37 1.490 -6.625 -8.420 1.00 0.00 H new ATOM 0 HB2 PRO A 37 0.293 -4.255 -9.124 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -0.630 -5.625 -8.541 1.00 0.00 H new ATOM 0 HG2 PRO A 37 0.302 -3.176 -6.982 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -1.249 -3.988 -6.903 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.667 -4.481 -5.026 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -0.411 -5.758 -5.555 1.00 0.00 H new ATOM 499 N TYR A 38 3.413 -5.534 -9.368 1.00 0.00 N ATOM 500 CA TYR A 38 4.515 -4.954 -10.108 1.00 0.00 C ATOM 501 C TYR A 38 4.174 -5.063 -11.590 1.00 0.00 C ATOM 502 O TYR A 38 3.479 -5.990 -11.999 1.00 0.00 O ATOM 503 CB TYR A 38 5.820 -5.701 -9.818 1.00 0.00 C ATOM 504 CG TYR A 38 6.117 -6.013 -8.360 1.00 0.00 C ATOM 505 CD1 TYR A 38 6.053 -5.000 -7.386 1.00 0.00 C ATOM 506 CD2 TYR A 38 6.559 -7.298 -7.993 1.00 0.00 C ATOM 507 CE1 TYR A 38 6.498 -5.247 -6.077 1.00 0.00 C ATOM 508 CE2 TYR A 38 6.984 -7.551 -6.677 1.00 0.00 C ATOM 509 CZ TYR A 38 6.975 -6.519 -5.726 1.00 0.00 C ATOM 510 OH TYR A 38 7.474 -6.748 -4.480 1.00 0.00 O ATOM 0 H TYR A 38 3.219 -6.498 -9.640 1.00 0.00 H new ATOM 0 HA TYR A 38 4.658 -3.914 -9.814 1.00 0.00 H new ATOM 0 HB2 TYR A 38 5.805 -6.640 -10.371 1.00 0.00 H new ATOM 0 HB3 TYR A 38 6.646 -5.111 -10.215 1.00 0.00 H new ATOM 0 HD1 TYR A 38 5.660 -4.028 -7.646 1.00 0.00 H new ATOM 0 HD2 TYR A 38 6.572 -8.092 -8.725 1.00 0.00 H new ATOM 0 HE1 TYR A 38 6.473 -4.458 -5.340 1.00 0.00 H new ATOM 0 HE2 TYR A 38 7.317 -8.540 -6.398 1.00 0.00 H new ATOM 0 HH TYR A 38 7.997 -5.972 -4.189 1.00 0.00 H new ATOM 519 N LEU A 39 4.667 -4.112 -12.381 1.00 0.00 N ATOM 520 CA LEU A 39 4.373 -3.973 -13.801 1.00 0.00 C ATOM 521 C LEU A 39 2.859 -3.935 -14.042 1.00 0.00 C ATOM 522 O LEU A 39 2.360 -4.511 -15.005 1.00 0.00 O ATOM 523 CB LEU A 39 5.073 -5.075 -14.616 1.00 0.00 C ATOM 524 CG LEU A 39 6.578 -5.210 -14.320 1.00 0.00 C ATOM 525 CD1 LEU A 39 7.163 -6.320 -15.200 1.00 0.00 C ATOM 526 CD2 LEU A 39 7.338 -3.903 -14.579 1.00 0.00 C ATOM 0 H LEU A 39 5.304 -3.394 -12.036 1.00 0.00 H new ATOM 0 HA LEU A 39 4.773 -3.021 -14.150 1.00 0.00 H new ATOM 0 HB2 LEU A 39 4.586 -6.029 -14.412 1.00 0.00 H new ATOM 0 HB3 LEU A 39 4.939 -4.869 -15.678 1.00 0.00 H new ATOM 0 HG LEU A 39 6.691 -5.453 -13.264 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.229 -6.422 -14.996 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.660 -7.262 -14.980 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.017 -6.067 -16.250 1.00 0.00 H new ATOM 0 HD21 LEU A 39 8.395 -4.047 -14.357 1.00 0.00 H new ATOM 0 HD22 LEU A 39 7.223 -3.616 -15.624 1.00 0.00 H new ATOM 0 HD23 LEU A 39 6.937 -3.116 -13.941 1.00 0.00 H new ATOM 537 N GLY A 40 2.135 -3.227 -13.168 1.00 0.00 N ATOM 538 CA GLY A 40 0.687 -3.124 -13.230 1.00 0.00 C ATOM 539 C GLY A 40 0.219 -1.947 -12.381 1.00 0.00 C ATOM 540 O GLY A 40 0.586 -0.806 -12.657 1.00 0.00 O ATOM 0 H GLY A 40 2.549 -2.708 -12.394 1.00 0.00 H new ATOM 0 HA2 GLY A 40 0.366 -2.990 -14.263 1.00 0.00 H new ATOM 0 HA3 GLY A 40 0.231 -4.047 -12.872 1.00 0.00 H new ATOM 544 N GLU A 41 -0.577 -2.219 -11.349 1.00 0.00 N ATOM 545 CA GLU A 41 -1.194 -1.226 -10.487 1.00 0.00 C ATOM 546 C GLU A 41 -0.140 -0.305 -9.859 1.00 0.00 C ATOM 547 O GLU A 41 0.691 -0.739 -9.064 1.00 0.00 O ATOM 548 CB GLU A 41 -2.057 -1.928 -9.432 1.00 0.00 C ATOM 549 CG GLU A 41 -3.117 -2.841 -10.064 1.00 0.00 C ATOM 550 CD GLU A 41 -2.673 -4.298 -10.124 1.00 0.00 C ATOM 551 OE1 GLU A 41 -1.777 -4.579 -10.952 1.00 0.00 O ATOM 552 OE2 GLU A 41 -3.209 -5.091 -9.322 1.00 0.00 O ATOM 0 H GLU A 41 -0.816 -3.175 -11.084 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.844 -0.586 -11.084 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -1.417 -2.517 -8.775 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -2.548 -1.180 -8.810 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -4.041 -2.770 -9.491 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -3.339 -2.491 -11.072 1.00 0.00 H new ATOM 557 N HIS A 42 -0.170 0.971 -10.254 1.00 0.00 N ATOM 558 CA HIS A 42 0.793 2.003 -9.871 1.00 0.00 C ATOM 559 C HIS A 42 2.247 1.543 -10.111 1.00 0.00 C ATOM 560 O HIS A 42 3.160 1.923 -9.380 1.00 0.00 O ATOM 561 CB HIS A 42 0.493 2.492 -8.437 1.00 0.00 C ATOM 562 CG HIS A 42 1.144 3.798 -8.031 1.00 0.00 C ATOM 563 ND1 HIS A 42 2.495 4.038 -7.970 1.00 0.00 N ATOM 564 CD2 HIS A 42 0.512 4.938 -7.602 1.00 0.00 C ATOM 565 CE1 HIS A 42 2.677 5.297 -7.549 1.00 0.00 C ATOM 566 NE2 HIS A 42 1.496 5.892 -7.300 1.00 0.00 N ATOM 0 H HIS A 42 -0.897 1.326 -10.875 1.00 0.00 H new ATOM 0 HA HIS A 42 0.680 2.873 -10.518 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -0.586 2.598 -8.329 1.00 0.00 H new ATOM 0 HB3 HIS A 42 0.809 1.718 -7.737 1.00 0.00 H new ATOM 0 HD1 HIS A 42 3.232 3.373 -8.205 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -0.555 5.077 -7.512 1.00 0.00 H new ATOM 0 HE1 HIS A 42 3.640 5.770 -7.426 1.00 0.00 H new ATOM 573 N LYS A 43 2.478 0.769 -11.178 1.00 0.00 N ATOM 574 CA LYS A 43 3.781 0.361 -11.702 1.00 0.00 C ATOM 575 C LYS A 43 4.543 -0.609 -10.787 1.00 0.00 C ATOM 576 O LYS A 43 4.960 -1.672 -11.243 1.00 0.00 O ATOM 577 CB LYS A 43 4.602 1.595 -12.122 1.00 0.00 C ATOM 578 CG LYS A 43 5.778 1.269 -13.060 1.00 0.00 C ATOM 579 CD LYS A 43 7.084 1.009 -12.291 1.00 0.00 C ATOM 580 CE LYS A 43 8.220 0.510 -13.196 1.00 0.00 C ATOM 581 NZ LYS A 43 8.587 1.480 -14.248 1.00 0.00 N ATOM 0 H LYS A 43 1.710 0.389 -11.731 1.00 0.00 H new ATOM 0 HA LYS A 43 3.599 -0.230 -12.600 1.00 0.00 H new ATOM 0 HB2 LYS A 43 3.942 2.308 -12.616 1.00 0.00 H new ATOM 0 HB3 LYS A 43 4.988 2.085 -11.228 1.00 0.00 H new ATOM 0 HG2 LYS A 43 5.530 0.392 -13.658 1.00 0.00 H new ATOM 0 HG3 LYS A 43 5.926 2.096 -13.754 1.00 0.00 H new ATOM 0 HD2 LYS A 43 7.398 1.928 -11.796 1.00 0.00 H new ATOM 0 HD3 LYS A 43 6.899 0.273 -11.509 1.00 0.00 H new ATOM 0 HE2 LYS A 43 9.097 0.296 -12.585 1.00 0.00 H new ATOM 0 HE3 LYS A 43 7.920 -0.428 -13.663 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 9.358 1.089 -14.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 7.761 1.667 -14.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 8.901 2.368 -13.807 1.00 0.00 H new ATOM 591 N PHE A 44 4.785 -0.239 -9.530 1.00 0.00 N ATOM 592 CA PHE A 44 5.405 -1.065 -8.507 1.00 0.00 C ATOM 593 C PHE A 44 4.854 -0.572 -7.175 1.00 0.00 C ATOM 594 O PHE A 44 5.215 0.528 -6.754 1.00 0.00 O ATOM 595 CB PHE A 44 6.936 -0.924 -8.579 1.00 0.00 C ATOM 596 CG PHE A 44 7.732 -1.849 -7.671 1.00 0.00 C ATOM 597 CD1 PHE A 44 7.807 -1.606 -6.283 1.00 0.00 C ATOM 598 CD2 PHE A 44 8.460 -2.921 -8.225 1.00 0.00 C ATOM 599 CE1 PHE A 44 8.571 -2.450 -5.458 1.00 0.00 C ATOM 600 CE2 PHE A 44 9.253 -3.740 -7.402 1.00 0.00 C ATOM 601 CZ PHE A 44 9.311 -3.502 -6.019 1.00 0.00 C ATOM 0 H PHE A 44 4.541 0.690 -9.186 1.00 0.00 H new ATOM 0 HA PHE A 44 5.183 -2.124 -8.640 1.00 0.00 H new ATOM 0 HB2 PHE A 44 7.250 -1.099 -9.608 1.00 0.00 H new ATOM 0 HB3 PHE A 44 7.198 0.106 -8.336 1.00 0.00 H new ATOM 0 HD1 PHE A 44 7.276 -0.769 -5.853 1.00 0.00 H new ATOM 0 HD2 PHE A 44 8.409 -3.114 -9.286 1.00 0.00 H new ATOM 0 HE1 PHE A 44 8.588 -2.288 -4.390 1.00 0.00 H new ATOM 0 HE2 PHE A 44 9.818 -4.553 -7.834 1.00 0.00 H new ATOM 0 HZ PHE A 44 9.924 -4.128 -5.388 1.00 0.00 H new ATOM 610 N ALA A 45 3.964 -1.329 -6.529 1.00 0.00 N ATOM 611 CA ALA A 45 3.326 -0.865 -5.304 1.00 0.00 C ATOM 612 C ALA A 45 2.837 -2.045 -4.471 1.00 0.00 C ATOM 613 O ALA A 45 2.986 -3.196 -4.873 1.00 0.00 O ATOM 614 CB ALA A 45 2.172 0.079 -5.667 1.00 0.00 C ATOM 0 H ALA A 45 3.673 -2.258 -6.834 1.00 0.00 H new ATOM 0 HA ALA A 45 4.050 -0.321 -4.698 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.689 0.431 -4.755 1.00 0.00 H new ATOM 0 HB2 ALA A 45 2.561 0.932 -6.224 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.445 -0.454 -6.280 1.00 0.00 H new ATOM 620 N CYS A 46 2.238 -1.739 -3.316 1.00 0.00 N ATOM 621 CA CYS A 46 1.420 -2.672 -2.557 1.00 0.00 C ATOM 622 C CYS A 46 -0.027 -2.276 -2.795 1.00 0.00 C ATOM 623 O CYS A 46 -0.302 -1.081 -2.876 1.00 0.00 O ATOM 624 CB CYS A 46 1.691 -2.584 -1.053 1.00 0.00 C ATOM 625 SG CYS A 46 3.398 -2.744 -0.504 1.00 0.00 S ATOM 0 H CYS A 46 2.313 -0.820 -2.881 1.00 0.00 H new ATOM 0 HA CYS A 46 1.646 -3.689 -2.879 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.312 -1.625 -0.699 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.105 -3.360 -0.560 1.00 0.00 H new ATOM 629 N TYR A 47 -0.945 -3.241 -2.858 1.00 0.00 N ATOM 630 CA TYR A 47 -2.375 -2.985 -2.777 1.00 0.00 C ATOM 631 C TYR A 47 -2.926 -3.861 -1.656 1.00 0.00 C ATOM 632 O TYR A 47 -2.777 -5.085 -1.688 1.00 0.00 O ATOM 633 CB TYR A 47 -3.056 -3.225 -4.130 1.00 0.00 C ATOM 634 CG TYR A 47 -4.440 -2.604 -4.239 1.00 0.00 C ATOM 635 CD1 TYR A 47 -4.558 -1.229 -4.516 1.00 0.00 C ATOM 636 CD2 TYR A 47 -5.603 -3.391 -4.132 1.00 0.00 C ATOM 637 CE1 TYR A 47 -5.823 -0.645 -4.697 1.00 0.00 C ATOM 638 CE2 TYR A 47 -6.866 -2.813 -4.357 1.00 0.00 C ATOM 639 CZ TYR A 47 -6.979 -1.437 -4.607 1.00 0.00 C ATOM 640 OH TYR A 47 -8.215 -0.884 -4.761 1.00 0.00 O ATOM 0 H TYR A 47 -0.711 -4.228 -2.967 1.00 0.00 H new ATOM 0 HA TYR A 47 -2.580 -1.940 -2.543 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.424 -2.822 -4.921 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -3.135 -4.299 -4.301 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.670 -0.619 -4.590 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -5.525 -4.438 -3.877 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -5.906 0.412 -4.905 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -7.752 -3.431 -4.337 1.00 0.00 H new ATOM 0 HH TYR A 47 -8.431 -0.341 -3.974 1.00 0.00 H new ATOM 649 N CYS A 48 -3.510 -3.218 -0.645 1.00 0.00 N ATOM 650 CA CYS A 48 -4.117 -3.859 0.510 1.00 0.00 C ATOM 651 C CYS A 48 -5.629 -3.836 0.324 1.00 0.00 C ATOM 652 O CYS A 48 -6.176 -2.940 -0.320 1.00 0.00 O ATOM 653 CB CYS A 48 -3.781 -3.099 1.794 1.00 0.00 C ATOM 654 SG CYS A 48 -2.090 -3.122 2.439 1.00 0.00 S ATOM 0 H CYS A 48 -3.573 -2.201 -0.611 1.00 0.00 H new ATOM 0 HA CYS A 48 -3.737 -4.877 0.592 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -4.054 -2.056 1.635 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -4.433 -3.483 2.579 1.00 0.00 H new ATOM 658 N LYS A 49 -6.293 -4.823 0.917 1.00 0.00 N ATOM 659 CA LYS A 49 -7.731 -4.913 1.058 1.00 0.00 C ATOM 660 C LYS A 49 -8.130 -4.292 2.395 1.00 0.00 C ATOM 661 O LYS A 49 -7.389 -4.427 3.367 1.00 0.00 O ATOM 662 CB LYS A 49 -8.142 -6.395 1.007 1.00 0.00 C ATOM 663 CG LYS A 49 -8.555 -6.853 -0.395 1.00 0.00 C ATOM 664 CD LYS A 49 -7.472 -6.609 -1.458 1.00 0.00 C ATOM 665 CE LYS A 49 -7.964 -7.011 -2.854 1.00 0.00 C ATOM 666 NZ LYS A 49 -8.957 -6.057 -3.394 1.00 0.00 N ATOM 0 H LYS A 49 -5.811 -5.621 1.332 1.00 0.00 H new ATOM 0 HA LYS A 49 -8.234 -4.378 0.252 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -7.311 -7.009 1.354 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -8.970 -6.561 1.696 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -8.794 -7.916 -0.367 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -9.465 -6.330 -0.687 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -7.190 -5.556 -1.458 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -6.577 -7.179 -1.207 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -7.114 -7.071 -3.533 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -8.406 -8.006 -2.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -9.397 -6.459 -4.246 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -9.689 -5.876 -2.678 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -8.483 -5.164 -3.638 1.00 0.00 H new ATOM 676 N ASP A 50 -9.307 -3.667 2.462 1.00 0.00 N ATOM 677 CA ASP A 50 -9.972 -3.321 3.717 1.00 0.00 C ATOM 678 C ASP A 50 -9.137 -2.365 4.581 1.00 0.00 C ATOM 679 O ASP A 50 -9.045 -2.541 5.794 1.00 0.00 O ATOM 680 CB ASP A 50 -10.312 -4.599 4.518 1.00 0.00 C ATOM 681 CG ASP A 50 -11.266 -5.563 3.838 1.00 0.00 C ATOM 682 OD1 ASP A 50 -11.214 -5.696 2.597 1.00 0.00 O ATOM 683 OD2 ASP A 50 -11.928 -6.352 4.548 1.00 0.00 O ATOM 0 H ASP A 50 -9.831 -3.384 1.634 1.00 0.00 H new ATOM 0 HA ASP A 50 -10.893 -2.800 3.454 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -9.384 -5.127 4.736 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -10.743 -4.303 5.474 1.00 0.00 H new ATOM 687 N LEU A 51 -8.558 -1.317 3.996 1.00 0.00 N ATOM 688 CA LEU A 51 -7.932 -0.264 4.784 1.00 0.00 C ATOM 689 C LEU A 51 -8.991 0.413 5.661 1.00 0.00 C ATOM 690 O LEU A 51 -9.973 0.913 5.105 1.00 0.00 O ATOM 691 CB LEU A 51 -7.267 0.799 3.887 1.00 0.00 C ATOM 692 CG LEU A 51 -5.742 0.682 3.886 1.00 0.00 C ATOM 693 CD1 LEU A 51 -5.306 -0.558 3.117 1.00 0.00 C ATOM 694 CD2 LEU A 51 -5.101 1.909 3.229 1.00 0.00 C ATOM 0 H LEU A 51 -8.511 -1.178 2.987 1.00 0.00 H new ATOM 0 HA LEU A 51 -7.159 -0.722 5.401 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -7.638 0.695 2.867 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -7.553 1.793 4.231 1.00 0.00 H new ATOM 0 HG LEU A 51 -5.417 0.612 4.924 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -4.218 -0.627 3.125 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -5.730 -1.445 3.587 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -5.657 -0.490 2.087 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -4.016 1.803 3.240 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -5.447 1.992 2.199 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -5.383 2.806 3.780 1.00 0.00 H new ATOM 705 N PRO A 52 -8.797 0.501 6.990 1.00 0.00 N ATOM 706 CA PRO A 52 -9.573 1.412 7.811 1.00 0.00 C ATOM 707 C PRO A 52 -9.194 2.836 7.398 1.00 0.00 C ATOM 708 O PRO A 52 -8.022 3.113 7.141 1.00 0.00 O ATOM 709 CB PRO A 52 -9.200 1.083 9.258 1.00 0.00 C ATOM 710 CG PRO A 52 -7.769 0.558 9.148 1.00 0.00 C ATOM 711 CD PRO A 52 -7.719 -0.098 7.766 1.00 0.00 C ATOM 0 HA PRO A 52 -10.653 1.320 7.695 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -9.256 1.964 9.897 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -9.870 0.336 9.685 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -7.041 1.364 9.233 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -7.545 -0.159 9.938 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -6.754 0.074 7.289 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -7.849 -1.178 7.843 1.00 0.00 H new ATOM 716 N ASP A 53 -10.189 3.721 7.261 1.00 0.00 N ATOM 717 CA ASP A 53 -10.046 4.897 6.408 1.00 0.00 C ATOM 718 C ASP A 53 -8.879 5.806 6.817 1.00 0.00 C ATOM 719 O ASP A 53 -8.180 6.361 5.970 1.00 0.00 O ATOM 720 CB ASP A 53 -11.377 5.651 6.281 1.00 0.00 C ATOM 721 CG ASP A 53 -11.441 6.355 4.933 1.00 0.00 C ATOM 722 OD1 ASP A 53 -10.747 7.377 4.763 1.00 0.00 O ATOM 723 OD2 ASP A 53 -12.022 5.763 4.002 1.00 0.00 O ATOM 0 H ASP A 53 -11.093 3.643 7.727 1.00 0.00 H new ATOM 0 HA ASP A 53 -9.781 4.537 5.414 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -12.211 4.956 6.379 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -11.472 6.379 7.087 1.00 0.00 H new ATOM 727 N ASN A 54 -8.626 5.892 8.126 1.00 0.00 N ATOM 728 CA ASN A 54 -7.489 6.599 8.711 1.00 0.00 C ATOM 729 C ASN A 54 -6.188 6.377 7.929 1.00 0.00 C ATOM 730 O ASN A 54 -5.403 7.306 7.760 1.00 0.00 O ATOM 731 CB ASN A 54 -7.282 6.154 10.166 1.00 0.00 C ATOM 732 CG ASN A 54 -8.443 6.543 11.069 1.00 0.00 C ATOM 733 OD1 ASN A 54 -8.788 7.713 11.184 1.00 0.00 O ATOM 734 ND2 ASN A 54 -9.062 5.566 11.723 1.00 0.00 N ATOM 0 H ASN A 54 -9.226 5.458 8.827 1.00 0.00 H new ATOM 0 HA ASN A 54 -7.726 7.662 8.668 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -7.150 5.072 10.196 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -6.364 6.598 10.550 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -9.846 5.782 12.339 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -8.754 4.600 11.609 1.00 0.00 H new ATOM 740 N VAL A 55 -5.937 5.146 7.473 1.00 0.00 N ATOM 741 CA VAL A 55 -4.742 4.831 6.705 1.00 0.00 C ATOM 742 C VAL A 55 -4.871 5.468 5.308 1.00 0.00 C ATOM 743 O VAL A 55 -5.837 5.179 4.590 1.00 0.00 O ATOM 744 CB VAL A 55 -4.543 3.307 6.644 1.00 0.00 C ATOM 745 CG1 VAL A 55 -3.233 2.957 5.925 1.00 0.00 C ATOM 746 CG2 VAL A 55 -4.485 2.697 8.051 1.00 0.00 C ATOM 0 H VAL A 55 -6.555 4.349 7.627 1.00 0.00 H new ATOM 0 HA VAL A 55 -3.854 5.244 7.184 1.00 0.00 H new ATOM 0 HB VAL A 55 -5.394 2.899 6.099 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -3.113 1.874 5.894 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -3.260 3.349 4.908 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -2.394 3.399 6.462 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -4.344 1.619 7.975 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -3.653 3.134 8.603 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.417 2.904 8.576 1.00 0.00 H new ATOM 756 N PRO A 56 -3.934 6.340 4.900 1.00 0.00 N ATOM 757 CA PRO A 56 -4.042 7.073 3.652 1.00 0.00 C ATOM 758 C PRO A 56 -3.821 6.151 2.452 1.00 0.00 C ATOM 759 O PRO A 56 -3.099 5.156 2.539 1.00 0.00 O ATOM 760 CB PRO A 56 -2.975 8.168 3.727 1.00 0.00 C ATOM 761 CG PRO A 56 -1.900 7.537 4.610 1.00 0.00 C ATOM 762 CD PRO A 56 -2.717 6.714 5.606 1.00 0.00 C ATOM 0 HA PRO A 56 -5.036 7.499 3.517 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -2.589 8.424 2.740 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -3.368 9.086 4.163 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -1.218 6.912 4.033 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -1.294 8.292 5.111 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -2.166 5.832 5.931 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -2.945 7.294 6.500 1.00 0.00 H new ATOM 767 N ILE A 57 -4.442 6.508 1.327 1.00 0.00 N ATOM 768 CA ILE A 57 -4.267 5.837 0.048 1.00 0.00 C ATOM 769 C ILE A 57 -3.104 6.484 -0.709 1.00 0.00 C ATOM 770 O ILE A 57 -2.907 7.695 -0.620 1.00 0.00 O ATOM 771 CB ILE A 57 -5.582 5.846 -0.759 1.00 0.00 C ATOM 772 CG1 ILE A 57 -5.932 7.158 -1.492 1.00 0.00 C ATOM 773 CG2 ILE A 57 -6.756 5.365 0.107 1.00 0.00 C ATOM 774 CD1 ILE A 57 -6.154 8.394 -0.611 1.00 0.00 C ATOM 0 H ILE A 57 -5.095 7.291 1.284 1.00 0.00 H new ATOM 0 HA ILE A 57 -4.016 4.789 0.211 1.00 0.00 H new ATOM 0 HB ILE A 57 -5.398 5.142 -1.570 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -5.130 7.380 -2.196 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -6.835 6.991 -2.079 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -7.673 5.380 -0.482 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -6.562 4.349 0.451 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -6.867 6.025 0.968 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -6.393 9.251 -1.240 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -6.979 8.207 0.076 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -5.248 8.603 -0.042 1.00 0.00 H new ATOM 785 N ARG A 58 -2.333 5.693 -1.459 1.00 0.00 N ATOM 786 CA ARG A 58 -1.221 6.189 -2.252 1.00 0.00 C ATOM 787 C ARG A 58 -1.790 6.871 -3.498 1.00 0.00 C ATOM 788 O ARG A 58 -2.076 6.194 -4.486 1.00 0.00 O ATOM 789 CB ARG A 58 -0.238 5.047 -2.582 1.00 0.00 C ATOM 790 CG ARG A 58 1.212 5.532 -2.679 1.00 0.00 C ATOM 791 CD ARG A 58 1.556 6.107 -4.058 1.00 0.00 C ATOM 792 NE ARG A 58 2.661 7.064 -3.940 1.00 0.00 N ATOM 793 CZ ARG A 58 2.887 8.100 -4.753 1.00 0.00 C ATOM 794 NH1 ARG A 58 2.466 8.126 -6.017 1.00 0.00 N ATOM 795 NH2 ARG A 58 3.539 9.144 -4.254 1.00 0.00 N ATOM 0 H ARG A 58 -2.469 4.685 -1.529 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.643 6.925 -1.694 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -0.310 4.277 -1.814 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -0.527 4.584 -3.526 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.387 6.294 -1.919 1.00 0.00 H new ATOM 0 HG3 ARG A 58 1.883 4.702 -2.459 1.00 0.00 H new ATOM 0 HD2 ARG A 58 1.832 5.302 -4.738 1.00 0.00 H new ATOM 0 HD3 ARG A 58 0.682 6.599 -4.485 1.00 0.00 H new ATOM 0 HE ARG A 58 3.315 6.927 -3.169 1.00 0.00 H new ATOM 0 HH11 ARG A 58 1.949 7.334 -6.399 1.00 0.00 H new ATOM 0 HH12 ARG A 58 2.661 8.938 -6.603 1.00 0.00 H new ATOM 0 HH21 ARG A 58 3.848 9.135 -3.282 1.00 0.00 H new ATOM 0 HH22 ARG A 58 3.731 9.954 -4.843 1.00 0.00 H new ATOM 806 N VAL A 59 -1.978 8.194 -3.475 1.00 0.00 N ATOM 807 CA VAL A 59 -2.537 8.874 -4.638 1.00 0.00 C ATOM 808 C VAL A 59 -1.466 8.908 -5.734 1.00 0.00 C ATOM 809 O VAL A 59 -0.282 9.009 -5.401 1.00 0.00 O ATOM 810 CB VAL A 59 -3.103 10.267 -4.291 1.00 0.00 C ATOM 811 CG1 VAL A 59 -4.243 10.143 -3.274 1.00 0.00 C ATOM 812 CG2 VAL A 59 -2.067 11.267 -3.768 1.00 0.00 C ATOM 0 H VAL A 59 -1.757 8.799 -2.684 1.00 0.00 H new ATOM 0 HA VAL A 59 -3.400 8.321 -5.009 1.00 0.00 H new ATOM 0 HB VAL A 59 -3.466 10.668 -5.237 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.631 11.134 -3.040 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -5.041 9.531 -3.695 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.869 9.675 -2.363 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -2.555 12.217 -3.551 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.612 10.877 -2.858 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -1.296 11.420 -4.523 1.00 0.00 H new ATOM 822 N PRO A 60 -1.833 8.809 -7.023 1.00 0.00 N ATOM 823 CA PRO A 60 -0.879 8.757 -8.123 1.00 0.00 C ATOM 824 C PRO A 60 -0.255 10.136 -8.367 1.00 0.00 C ATOM 825 O PRO A 60 -0.518 10.785 -9.375 1.00 0.00 O ATOM 826 CB PRO A 60 -1.683 8.234 -9.321 1.00 0.00 C ATOM 827 CG PRO A 60 -3.092 8.753 -9.038 1.00 0.00 C ATOM 828 CD PRO A 60 -3.191 8.637 -7.518 1.00 0.00 C ATOM 0 HA PRO A 60 -0.031 8.104 -7.920 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -1.294 8.614 -10.266 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -1.657 7.146 -9.381 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -3.220 9.782 -9.375 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -3.853 8.155 -9.541 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -3.856 9.398 -7.109 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -3.596 7.668 -7.224 1.00 0.00 H new ATOM 833 N GLY A 61 0.589 10.582 -7.434 1.00 0.00 N ATOM 834 CA GLY A 61 1.290 11.851 -7.506 1.00 0.00 C ATOM 835 C GLY A 61 2.540 11.808 -6.631 1.00 0.00 C ATOM 836 O GLY A 61 3.083 10.730 -6.370 1.00 0.00 O ATOM 0 H GLY A 61 0.804 10.052 -6.589 1.00 0.00 H new ATOM 0 HA2 GLY A 61 1.566 12.065 -8.538 1.00 0.00 H new ATOM 0 HA3 GLY A 61 0.634 12.657 -7.178 1.00 0.00 H new ATOM 840 N LYS A 62 2.985 12.979 -6.168 1.00 0.00 N ATOM 841 CA LYS A 62 4.179 13.138 -5.345 1.00 0.00 C ATOM 842 C LYS A 62 4.048 12.396 -4.009 1.00 0.00 C ATOM 843 O LYS A 62 2.987 11.866 -3.677 1.00 0.00 O ATOM 844 CB LYS A 62 4.448 14.637 -5.116 1.00 0.00 C ATOM 845 CG LYS A 62 4.701 15.370 -6.441 1.00 0.00 C ATOM 846 CD LYS A 62 5.187 16.816 -6.259 1.00 0.00 C ATOM 847 CE LYS A 62 4.158 17.743 -5.586 1.00 0.00 C ATOM 848 NZ LYS A 62 4.344 17.860 -4.123 1.00 0.00 N ATOM 0 H LYS A 62 2.511 13.861 -6.362 1.00 0.00 H new ATOM 0 HA LYS A 62 5.024 12.697 -5.873 1.00 0.00 H new ATOM 0 HB2 LYS A 62 3.596 15.087 -4.606 1.00 0.00 H new ATOM 0 HB3 LYS A 62 5.311 14.757 -4.461 1.00 0.00 H new ATOM 0 HG2 LYS A 62 5.442 14.816 -7.018 1.00 0.00 H new ATOM 0 HG3 LYS A 62 3.781 15.375 -7.025 1.00 0.00 H new ATOM 0 HD2 LYS A 62 6.099 16.809 -5.663 1.00 0.00 H new ATOM 0 HD3 LYS A 62 5.447 17.227 -7.235 1.00 0.00 H new ATOM 0 HE2 LYS A 62 4.225 18.734 -6.034 1.00 0.00 H new ATOM 0 HE3 LYS A 62 3.155 17.368 -5.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 3.789 18.663 -3.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 4.024 16.985 -3.661 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 5.351 18.014 -3.912 1.00 0.00 H new ATOM 858 N CYS A 63 5.138 12.354 -3.245 1.00 0.00 N ATOM 859 CA CYS A 63 5.163 11.988 -1.837 1.00 0.00 C ATOM 860 C CYS A 63 6.088 12.997 -1.161 1.00 0.00 C ATOM 861 O CYS A 63 7.003 13.490 -1.822 1.00 0.00 O ATOM 862 CB CYS A 63 5.683 10.556 -1.643 1.00 0.00 C ATOM 863 SG CYS A 63 6.468 10.259 -0.033 1.00 0.00 S ATOM 0 H CYS A 63 6.063 12.584 -3.608 1.00 0.00 H new ATOM 0 HA CYS A 63 4.162 12.010 -1.407 1.00 0.00 H new ATOM 0 HB2 CYS A 63 4.852 9.861 -1.763 1.00 0.00 H new ATOM 0 HB3 CYS A 63 6.402 10.333 -2.431 1.00 0.00 H new ATOM 867 N HIS A 64 5.822 13.358 0.098 1.00 0.00 N ATOM 868 CA HIS A 64 6.571 14.364 0.839 1.00 0.00 C ATOM 869 C HIS A 64 7.186 13.722 2.082 1.00 0.00 C ATOM 870 O HIS A 64 6.815 12.605 2.447 1.00 0.00 O ATOM 871 CB HIS A 64 5.634 15.529 1.194 1.00 0.00 C ATOM 872 CG HIS A 64 4.717 15.921 0.059 1.00 0.00 C ATOM 873 ND1 HIS A 64 3.340 15.942 0.097 1.00 0.00 N ATOM 874 CD2 HIS A 64 5.091 16.088 -1.247 1.00 0.00 C ATOM 875 CE1 HIS A 64 2.903 16.139 -1.159 1.00 0.00 C ATOM 876 NE2 HIS A 64 3.933 16.239 -2.021 1.00 0.00 N ATOM 0 H HIS A 64 5.061 12.946 0.638 1.00 0.00 H new ATOM 0 HA HIS A 64 7.386 14.762 0.234 1.00 0.00 H new ATOM 0 HB2 HIS A 64 5.032 15.252 2.060 1.00 0.00 H new ATOM 0 HB3 HIS A 64 6.232 16.393 1.484 1.00 0.00 H new ATOM 0 HD1 HIS A 64 2.758 15.829 0.927 1.00 0.00 H new ATOM 0 HD2 HIS A 64 6.105 16.101 -1.618 1.00 0.00 H new ATOM 0 HE1 HIS A 64 1.862 16.208 -1.440 1.00 0.00 H new TER 883 HIS A 64