USER MOD reduce.3.24.130724 H: found=0, std=0, add=469, rem=0, adj=18 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+ -171:sc= 1.12 (180deg=-0.065) USER MOD Set 1.2: A 64 HIS : no HE2:sc= 0.912 K(o=2,f=-9.7!) USER MOD Set 2.1: A 35 SER OG : rot 180:sc= 0.709 USER MOD Set 2.2: A 49 LYS NZ :NH3+ -163:sc= 2.53 (180deg=1.14) USER MOD Single : A 1 VAL N :NH3+ -160:sc= -0.0277 (180deg=-0.667) USER MOD Single : A 5 TYR OH : rot 90:sc= 0.649 USER MOD Single : A 8 GLN : amide:sc= 0.775 K(o=0.77,f=-0.042) USER MOD Single : A 9 ASN : amide:sc= 1.09 K(o=1.1,f=-0.0066) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= 1.88 K(o=1.9,f=-7!) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HE2:sc= 0.242 K(o=0.24,f=-3.2!) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.0657 K(o=-0.066,f=-6.4!) USER MOD Single : A 27 THR OG1 : rot -5:sc= 1.23 USER MOD Single : A 28 LYS NZ :NH3+ 168:sc= 1.11 (180deg=0.964) USER MOD Single : A 29 ASN : amide:sc= 1.03 K(o=1,f=-0.0056) USER MOD Single : A 32 LYS NZ :NH3+ -136:sc= 1.18 (180deg=0.98) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 HIS : no HE2:sc= -0.289 K(o=-0.29,f=-8.6!) USER MOD Single : A 43 LYS NZ :NH3+ -170:sc= 1.27 (180deg=1.11) USER MOD Single : A 47 TYR OH : rot -52:sc= 1.19 USER MOD Single : A 54 ASN : amide:sc= 0.41 K(o=0.41,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -15.868 -0.531 3.123 1.00 0.00 N ATOM 2 CA VAL A 1 -14.467 -0.161 3.224 1.00 0.00 C ATOM 3 C VAL A 1 -13.910 -0.124 1.793 1.00 0.00 C ATOM 4 O VAL A 1 -14.654 0.217 0.874 1.00 0.00 O ATOM 5 CB VAL A 1 -13.702 -1.101 4.182 1.00 0.00 C ATOM 6 CG1 VAL A 1 -12.585 -0.299 4.861 1.00 0.00 C ATOM 7 CG2 VAL A 1 -14.592 -1.682 5.289 1.00 0.00 C ATOM 0 H1 VAL A 1 -16.365 -0.247 3.991 1.00 0.00 H new ATOM 0 H2 VAL A 1 -16.296 -0.050 2.306 1.00 0.00 H new ATOM 0 H3 VAL A 1 -15.947 -1.561 2.999 1.00 0.00 H new ATOM 0 HA VAL A 1 -14.342 0.825 3.672 1.00 0.00 H new ATOM 0 HB VAL A 1 -13.321 -1.929 3.584 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -12.034 -0.948 5.542 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -11.906 0.093 4.103 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -13.020 0.529 5.421 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -13.998 -2.334 5.929 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -15.008 -0.870 5.885 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -15.403 -2.256 4.840 1.00 0.00 H new ATOM 17 N ARG A 2 -12.634 -0.459 1.583 1.00 0.00 N ATOM 18 CA ARG A 2 -11.961 -0.322 0.301 1.00 0.00 C ATOM 19 C ARG A 2 -10.612 -1.034 0.375 1.00 0.00 C ATOM 20 O ARG A 2 -10.026 -1.140 1.455 1.00 0.00 O ATOM 21 CB ARG A 2 -11.749 1.168 -0.027 1.00 0.00 C ATOM 22 CG ARG A 2 -10.828 1.793 1.027 1.00 0.00 C ATOM 23 CD ARG A 2 -10.827 3.318 1.069 1.00 0.00 C ATOM 24 NE ARG A 2 -10.008 3.728 2.218 1.00 0.00 N ATOM 25 CZ ARG A 2 -9.360 4.888 2.363 1.00 0.00 C ATOM 26 NH1 ARG A 2 -9.623 5.915 1.552 1.00 0.00 N ATOM 27 NH2 ARG A 2 -8.460 5.013 3.336 1.00 0.00 N ATOM 0 H ARG A 2 -12.035 -0.839 2.316 1.00 0.00 H new ATOM 0 HA ARG A 2 -12.572 -0.767 -0.484 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -11.310 1.275 -1.019 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -12.707 1.688 -0.044 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -11.120 1.419 2.008 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -9.809 1.450 0.845 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -10.421 3.727 0.144 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -11.843 3.699 1.167 1.00 0.00 H new ATOM 0 HE ARG A 2 -9.926 3.059 2.983 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -10.322 5.817 0.816 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -9.125 6.797 1.668 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -8.272 4.229 3.960 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -7.959 5.893 3.457 1.00 0.00 H new ATOM 38 N ASP A 3 -10.102 -1.427 -0.789 1.00 0.00 N ATOM 39 CA ASP A 3 -8.743 -1.909 -0.980 1.00 0.00 C ATOM 40 C ASP A 3 -8.015 -0.794 -1.723 1.00 0.00 C ATOM 41 O ASP A 3 -8.599 -0.179 -2.619 1.00 0.00 O ATOM 42 CB ASP A 3 -8.751 -3.209 -1.798 1.00 0.00 C ATOM 43 CG ASP A 3 -9.396 -4.390 -1.087 1.00 0.00 C ATOM 44 OD1 ASP A 3 -9.720 -4.248 0.113 1.00 0.00 O ATOM 45 OD2 ASP A 3 -9.501 -5.446 -1.746 1.00 0.00 O ATOM 0 H ASP A 3 -10.644 -1.417 -1.653 1.00 0.00 H new ATOM 0 HA ASP A 3 -8.251 -2.139 -0.035 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -9.278 -3.032 -2.735 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -7.724 -3.470 -2.054 1.00 0.00 H new ATOM 49 N ALA A 4 -6.775 -0.485 -1.343 1.00 0.00 N ATOM 50 CA ALA A 4 -6.108 0.734 -1.775 1.00 0.00 C ATOM 51 C ALA A 4 -4.596 0.561 -1.688 1.00 0.00 C ATOM 52 O ALA A 4 -4.112 -0.405 -1.105 1.00 0.00 O ATOM 53 CB ALA A 4 -6.581 1.903 -0.910 1.00 0.00 C ATOM 0 H ALA A 4 -6.210 -1.073 -0.730 1.00 0.00 H new ATOM 0 HA ALA A 4 -6.361 0.945 -2.814 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.083 2.818 -1.231 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -7.660 2.021 -1.015 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -6.338 1.705 0.134 1.00 0.00 H new ATOM 59 N TYR A 5 -3.841 1.498 -2.261 1.00 0.00 N ATOM 60 CA TYR A 5 -2.391 1.435 -2.217 1.00 0.00 C ATOM 61 C TYR A 5 -1.959 1.994 -0.870 1.00 0.00 C ATOM 62 O TYR A 5 -2.318 3.127 -0.552 1.00 0.00 O ATOM 63 CB TYR A 5 -1.789 2.228 -3.380 1.00 0.00 C ATOM 64 CG TYR A 5 -1.961 1.585 -4.743 1.00 0.00 C ATOM 65 CD1 TYR A 5 -1.279 0.391 -5.045 1.00 0.00 C ATOM 66 CD2 TYR A 5 -2.711 2.228 -5.745 1.00 0.00 C ATOM 67 CE1 TYR A 5 -1.364 -0.165 -6.332 1.00 0.00 C ATOM 68 CE2 TYR A 5 -2.784 1.679 -7.037 1.00 0.00 C ATOM 69 CZ TYR A 5 -2.126 0.470 -7.326 1.00 0.00 C ATOM 70 OH TYR A 5 -2.111 -0.015 -8.602 1.00 0.00 O ATOM 0 H TYR A 5 -4.214 2.306 -2.759 1.00 0.00 H new ATOM 0 HA TYR A 5 -2.036 0.410 -2.323 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -2.244 3.218 -3.401 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -0.725 2.370 -3.192 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -0.689 -0.099 -4.285 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -3.233 3.147 -5.521 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -0.842 -1.083 -6.558 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -3.346 2.186 -7.808 1.00 0.00 H new ATOM 0 HH TYR A 5 -2.824 -0.679 -8.708 1.00 0.00 H new ATOM 79 N ILE A 6 -1.234 1.224 -0.057 1.00 0.00 N ATOM 80 CA ILE A 6 -0.805 1.731 1.237 1.00 0.00 C ATOM 81 C ILE A 6 0.307 2.768 1.054 1.00 0.00 C ATOM 82 O ILE A 6 1.118 2.658 0.132 1.00 0.00 O ATOM 83 CB ILE A 6 -0.407 0.567 2.157 1.00 0.00 C ATOM 84 CG1 ILE A 6 -0.314 1.047 3.613 1.00 0.00 C ATOM 85 CG2 ILE A 6 0.899 -0.108 1.710 1.00 0.00 C ATOM 86 CD1 ILE A 6 -0.469 -0.135 4.568 1.00 0.00 C ATOM 0 H ILE A 6 -0.940 0.271 -0.268 1.00 0.00 H new ATOM 0 HA ILE A 6 -1.631 2.245 1.728 1.00 0.00 H new ATOM 0 HB ILE A 6 -1.188 -0.190 2.087 1.00 0.00 H new ATOM 0 HG12 ILE A 6 0.645 1.537 3.782 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -1.089 1.787 3.810 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.138 -0.924 2.391 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.778 -0.501 0.701 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.708 0.622 1.720 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -0.401 0.217 5.597 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -1.439 -0.607 4.409 1.00 0.00 H new ATOM 0 HD13 ILE A 6 0.322 -0.861 4.380 1.00 0.00 H new ATOM 97 N ALA A 7 0.351 3.766 1.938 1.00 0.00 N ATOM 98 CA ALA A 7 1.428 4.740 2.016 1.00 0.00 C ATOM 99 C ALA A 7 1.893 4.829 3.466 1.00 0.00 C ATOM 100 O ALA A 7 1.065 4.760 4.371 1.00 0.00 O ATOM 101 CB ALA A 7 0.936 6.105 1.535 1.00 0.00 C ATOM 0 H ALA A 7 -0.380 3.918 2.633 1.00 0.00 H new ATOM 0 HA ALA A 7 2.257 4.432 1.379 1.00 0.00 H new ATOM 0 HB1 ALA A 7 1.750 6.828 1.597 1.00 0.00 H new ATOM 0 HB2 ALA A 7 0.598 6.027 0.502 1.00 0.00 H new ATOM 0 HB3 ALA A 7 0.109 6.435 2.163 1.00 0.00 H new ATOM 107 N GLN A 8 3.203 4.977 3.682 1.00 0.00 N ATOM 108 CA GLN A 8 3.782 5.110 5.009 1.00 0.00 C ATOM 109 C GLN A 8 3.726 6.570 5.461 1.00 0.00 C ATOM 110 O GLN A 8 3.147 6.892 6.496 1.00 0.00 O ATOM 111 CB GLN A 8 5.197 4.502 5.029 1.00 0.00 C ATOM 112 CG GLN A 8 6.316 5.283 4.325 1.00 0.00 C ATOM 113 CD GLN A 8 7.599 4.464 4.268 1.00 0.00 C ATOM 114 OE1 GLN A 8 8.235 4.230 5.289 1.00 0.00 O ATOM 115 NE2 GLN A 8 8.000 4.017 3.083 1.00 0.00 N ATOM 0 H GLN A 8 3.892 5.007 2.930 1.00 0.00 H new ATOM 0 HA GLN A 8 3.199 4.546 5.737 1.00 0.00 H new ATOM 0 HB2 GLN A 8 5.488 4.363 6.070 1.00 0.00 H new ATOM 0 HB3 GLN A 8 5.143 3.511 4.578 1.00 0.00 H new ATOM 0 HG2 GLN A 8 6.002 5.545 3.315 1.00 0.00 H new ATOM 0 HG3 GLN A 8 6.500 6.218 4.854 1.00 0.00 H new ATOM 0 HE21 GLN A 8 7.453 4.225 2.248 1.00 0.00 H new ATOM 0 HE22 GLN A 8 8.855 3.466 3.009 1.00 0.00 H new ATOM 122 N ASN A 9 4.349 7.458 4.679 1.00 0.00 N ATOM 123 CA ASN A 9 4.599 8.858 4.996 1.00 0.00 C ATOM 124 C ASN A 9 5.529 9.385 3.898 1.00 0.00 C ATOM 125 O ASN A 9 6.579 8.782 3.703 1.00 0.00 O ATOM 126 CB ASN A 9 5.301 9.010 6.365 1.00 0.00 C ATOM 127 CG ASN A 9 4.485 9.859 7.335 1.00 0.00 C ATOM 128 OD1 ASN A 9 4.865 10.976 7.664 1.00 0.00 O ATOM 129 ND2 ASN A 9 3.351 9.341 7.790 1.00 0.00 N ATOM 0 H ASN A 9 4.709 7.200 3.760 1.00 0.00 H new ATOM 0 HA ASN A 9 3.658 9.406 5.047 1.00 0.00 H new ATOM 0 HB2 ASN A 9 5.468 8.024 6.798 1.00 0.00 H new ATOM 0 HB3 ASN A 9 6.281 9.465 6.221 1.00 0.00 H new ATOM 0 HD21 ASN A 9 2.768 9.876 8.433 1.00 0.00 H new ATOM 0 HD22 ASN A 9 3.063 8.408 7.496 1.00 0.00 H new ATOM 135 N TYR A 10 5.216 10.439 3.140 1.00 0.00 N ATOM 136 CA TYR A 10 3.919 11.048 2.879 1.00 0.00 C ATOM 137 C TYR A 10 3.575 10.669 1.442 1.00 0.00 C ATOM 138 O TYR A 10 4.255 11.104 0.518 1.00 0.00 O ATOM 139 CB TYR A 10 4.008 12.574 3.051 1.00 0.00 C ATOM 140 CG TYR A 10 2.932 13.166 3.940 1.00 0.00 C ATOM 141 CD1 TYR A 10 2.847 12.768 5.286 1.00 0.00 C ATOM 142 CD2 TYR A 10 2.006 14.093 3.424 1.00 0.00 C ATOM 143 CE1 TYR A 10 1.800 13.238 6.096 1.00 0.00 C ATOM 144 CE2 TYR A 10 0.959 14.564 4.237 1.00 0.00 C ATOM 145 CZ TYR A 10 0.850 14.127 5.569 1.00 0.00 C ATOM 146 OH TYR A 10 -0.173 14.564 6.356 1.00 0.00 O ATOM 0 H TYR A 10 5.952 10.939 2.641 1.00 0.00 H new ATOM 0 HA TYR A 10 3.151 10.702 3.571 1.00 0.00 H new ATOM 0 HB2 TYR A 10 4.984 12.825 3.466 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.949 13.043 2.069 1.00 0.00 H new ATOM 0 HD1 TYR A 10 3.588 12.099 5.698 1.00 0.00 H new ATOM 0 HD2 TYR A 10 2.099 14.442 2.406 1.00 0.00 H new ATOM 0 HE1 TYR A 10 1.726 12.915 7.124 1.00 0.00 H new ATOM 0 HE2 TYR A 10 0.238 15.262 3.838 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.743 15.174 5.843 1.00 0.00 H new ATOM 155 N ASN A 11 2.569 9.814 1.250 1.00 0.00 N ATOM 156 CA ASN A 11 2.213 9.262 -0.055 1.00 0.00 C ATOM 157 C ASN A 11 3.332 8.392 -0.640 1.00 0.00 C ATOM 158 O ASN A 11 3.362 8.164 -1.845 1.00 0.00 O ATOM 159 CB ASN A 11 1.835 10.372 -1.056 1.00 0.00 C ATOM 160 CG ASN A 11 0.645 9.971 -1.925 1.00 0.00 C ATOM 161 OD1 ASN A 11 -0.424 9.640 -1.425 1.00 0.00 O ATOM 162 ND2 ASN A 11 0.806 9.988 -3.242 1.00 0.00 N ATOM 0 H ASN A 11 1.972 9.482 2.007 1.00 0.00 H new ATOM 0 HA ASN A 11 1.342 8.628 0.109 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.596 11.286 -0.512 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.691 10.594 -1.693 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.034 9.723 -3.854 1.00 0.00 H new ATOM 0 HD22 ASN A 11 1.702 10.266 -3.643 1.00 0.00 H new ATOM 168 N CYS A 12 4.267 7.898 0.174 1.00 0.00 N ATOM 169 CA CYS A 12 5.373 7.085 -0.306 1.00 0.00 C ATOM 170 C CYS A 12 5.054 5.650 0.081 1.00 0.00 C ATOM 171 O CYS A 12 4.644 5.403 1.214 1.00 0.00 O ATOM 172 CB CYS A 12 6.683 7.545 0.333 1.00 0.00 C ATOM 173 SG CYS A 12 7.083 9.308 0.180 1.00 0.00 S ATOM 0 H CYS A 12 4.274 8.053 1.182 1.00 0.00 H new ATOM 0 HA CYS A 12 5.495 7.175 -1.385 1.00 0.00 H new ATOM 0 HB2 CYS A 12 6.653 7.293 1.393 1.00 0.00 H new ATOM 0 HB3 CYS A 12 7.498 6.971 -0.108 1.00 0.00 H new ATOM 177 N VAL A 13 5.201 4.715 -0.853 1.00 0.00 N ATOM 178 CA VAL A 13 4.947 3.304 -0.592 1.00 0.00 C ATOM 179 C VAL A 13 5.973 2.767 0.408 1.00 0.00 C ATOM 180 O VAL A 13 7.024 3.378 0.607 1.00 0.00 O ATOM 181 CB VAL A 13 4.969 2.499 -1.907 1.00 0.00 C ATOM 182 CG1 VAL A 13 3.842 2.952 -2.840 1.00 0.00 C ATOM 183 CG2 VAL A 13 6.309 2.592 -2.651 1.00 0.00 C ATOM 0 H VAL A 13 5.498 4.914 -1.808 1.00 0.00 H new ATOM 0 HA VAL A 13 3.955 3.194 -0.155 1.00 0.00 H new ATOM 0 HB VAL A 13 4.824 1.457 -1.621 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.877 2.371 -3.761 1.00 0.00 H new ATOM 0 HG12 VAL A 13 2.880 2.799 -2.350 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.966 4.010 -3.073 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.258 2.004 -3.567 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.516 3.633 -2.899 1.00 0.00 H new ATOM 0 HG23 VAL A 13 7.106 2.205 -2.015 1.00 0.00 H new ATOM 193 N TYR A 14 5.687 1.613 1.016 1.00 0.00 N ATOM 194 CA TYR A 14 6.724 0.795 1.631 1.00 0.00 C ATOM 195 C TYR A 14 7.462 0.038 0.522 1.00 0.00 C ATOM 196 O TYR A 14 6.969 -0.057 -0.600 1.00 0.00 O ATOM 197 CB TYR A 14 6.104 -0.182 2.638 1.00 0.00 C ATOM 198 CG TYR A 14 5.534 0.477 3.880 1.00 0.00 C ATOM 199 CD1 TYR A 14 6.392 0.858 4.928 1.00 0.00 C ATOM 200 CD2 TYR A 14 4.145 0.650 4.017 1.00 0.00 C ATOM 201 CE1 TYR A 14 5.860 1.382 6.120 1.00 0.00 C ATOM 202 CE2 TYR A 14 3.616 1.196 5.199 1.00 0.00 C ATOM 203 CZ TYR A 14 4.471 1.546 6.257 1.00 0.00 C ATOM 204 OH TYR A 14 3.947 2.055 7.406 1.00 0.00 O ATOM 0 H TYR A 14 4.746 1.228 1.093 1.00 0.00 H new ATOM 0 HA TYR A 14 7.427 1.427 2.174 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.311 -0.742 2.142 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.863 -0.904 2.940 1.00 0.00 H new ATOM 0 HD1 TYR A 14 7.461 0.748 4.817 1.00 0.00 H new ATOM 0 HD2 TYR A 14 3.484 0.363 3.213 1.00 0.00 H new ATOM 0 HE1 TYR A 14 6.519 1.658 6.930 1.00 0.00 H new ATOM 0 HE2 TYR A 14 2.551 1.347 5.294 1.00 0.00 H new ATOM 0 HH TYR A 14 2.971 2.101 7.328 1.00 0.00 H new ATOM 213 N HIS A 15 8.626 -0.532 0.850 1.00 0.00 N ATOM 214 CA HIS A 15 9.440 -1.318 -0.073 1.00 0.00 C ATOM 215 C HIS A 15 8.617 -2.404 -0.776 1.00 0.00 C ATOM 216 O HIS A 15 8.864 -2.697 -1.943 1.00 0.00 O ATOM 217 CB HIS A 15 10.611 -1.937 0.709 1.00 0.00 C ATOM 218 CG HIS A 15 11.561 -2.809 -0.085 1.00 0.00 C ATOM 219 ND1 HIS A 15 11.476 -3.137 -1.422 1.00 0.00 N ATOM 220 CD2 HIS A 15 12.646 -3.473 0.424 1.00 0.00 C ATOM 221 CE1 HIS A 15 12.485 -3.977 -1.705 1.00 0.00 C ATOM 222 NE2 HIS A 15 13.223 -4.216 -0.609 1.00 0.00 N ATOM 0 H HIS A 15 9.033 -0.457 1.782 1.00 0.00 H new ATOM 0 HA HIS A 15 9.822 -0.662 -0.855 1.00 0.00 H new ATOM 0 HB2 HIS A 15 11.186 -1.129 1.161 1.00 0.00 H new ATOM 0 HB3 HIS A 15 10.201 -2.532 1.525 1.00 0.00 H new ATOM 0 HD1 HIS A 15 10.772 -2.801 -2.079 1.00 0.00 H new ATOM 0 HD2 HIS A 15 12.994 -3.430 1.445 1.00 0.00 H new ATOM 0 HE1 HIS A 15 12.676 -4.402 -2.679 1.00 0.00 H new ATOM 229 N CYS A 16 7.707 -3.046 -0.038 1.00 0.00 N ATOM 230 CA CYS A 16 7.019 -4.258 -0.464 1.00 0.00 C ATOM 231 C CYS A 16 8.029 -5.354 -0.829 1.00 0.00 C ATOM 232 O CYS A 16 7.946 -5.995 -1.870 1.00 0.00 O ATOM 233 CB CYS A 16 5.930 -3.987 -1.521 1.00 0.00 C ATOM 234 SG CYS A 16 6.370 -4.019 -3.285 1.00 0.00 S ATOM 0 H CYS A 16 7.426 -2.728 0.889 1.00 0.00 H new ATOM 0 HA CYS A 16 6.452 -4.650 0.380 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.137 -4.719 -1.368 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.504 -3.007 -1.308 1.00 0.00 H new ATOM 238 N ALA A 17 8.977 -5.600 0.086 1.00 0.00 N ATOM 239 CA ALA A 17 10.024 -6.613 -0.051 1.00 0.00 C ATOM 240 C ALA A 17 9.486 -7.927 -0.629 1.00 0.00 C ATOM 241 O ALA A 17 10.135 -8.568 -1.457 1.00 0.00 O ATOM 242 CB ALA A 17 10.688 -6.846 1.308 1.00 0.00 C ATOM 0 H ALA A 17 9.035 -5.084 0.964 1.00 0.00 H new ATOM 0 HA ALA A 17 10.765 -6.242 -0.759 1.00 0.00 H new ATOM 0 HB1 ALA A 17 11.468 -7.601 1.207 1.00 0.00 H new ATOM 0 HB2 ALA A 17 11.128 -5.914 1.662 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.941 -7.190 2.024 1.00 0.00 H new ATOM 248 N ARG A 18 8.282 -8.321 -0.212 1.00 0.00 N ATOM 249 CA ARG A 18 7.446 -9.232 -0.966 1.00 0.00 C ATOM 250 C ARG A 18 5.996 -8.905 -0.611 1.00 0.00 C ATOM 251 O ARG A 18 5.747 -8.260 0.414 1.00 0.00 O ATOM 252 CB ARG A 18 7.794 -10.691 -0.615 1.00 0.00 C ATOM 253 CG ARG A 18 7.560 -11.634 -1.804 1.00 0.00 C ATOM 254 CD ARG A 18 8.706 -11.578 -2.824 1.00 0.00 C ATOM 255 NE ARG A 18 9.813 -12.474 -2.444 1.00 0.00 N ATOM 256 CZ ARG A 18 11.055 -12.132 -2.056 1.00 0.00 C ATOM 257 NH1 ARG A 18 11.402 -10.858 -1.853 1.00 0.00 N ATOM 258 NH2 ARG A 18 11.966 -13.095 -1.866 1.00 0.00 N ATOM 0 H ARG A 18 7.864 -8.010 0.665 1.00 0.00 H new ATOM 0 HA ARG A 18 7.605 -9.118 -2.038 1.00 0.00 H new ATOM 0 HB2 ARG A 18 8.837 -10.751 -0.303 1.00 0.00 H new ATOM 0 HB3 ARG A 18 7.189 -11.016 0.231 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.450 -12.655 -1.439 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.624 -11.369 -2.297 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.332 -11.858 -3.809 1.00 0.00 H new ATOM 0 HD3 ARG A 18 9.075 -10.555 -2.902 1.00 0.00 H new ATOM 0 HE ARG A 18 9.613 -13.474 -2.479 1.00 0.00 H new ATOM 0 HH11 ARG A 18 10.718 -10.115 -1.992 1.00 0.00 H new ATOM 0 HH12 ARG A 18 12.351 -10.629 -1.559 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.714 -14.072 -2.015 1.00 0.00 H new ATOM 0 HH22 ARG A 18 12.912 -12.851 -1.572 1.00 0.00 H new ATOM 269 N ASP A 19 5.048 -9.394 -1.412 1.00 0.00 N ATOM 270 CA ASP A 19 3.629 -9.421 -1.099 1.00 0.00 C ATOM 271 C ASP A 19 3.410 -9.842 0.348 1.00 0.00 C ATOM 272 O ASP A 19 2.703 -9.168 1.082 1.00 0.00 O ATOM 273 CB ASP A 19 2.934 -10.405 -2.044 1.00 0.00 C ATOM 274 CG ASP A 19 3.154 -9.992 -3.484 1.00 0.00 C ATOM 275 OD1 ASP A 19 4.318 -10.145 -3.916 1.00 0.00 O ATOM 276 OD2 ASP A 19 2.187 -9.467 -4.079 1.00 0.00 O ATOM 0 H ASP A 19 5.260 -9.794 -2.326 1.00 0.00 H new ATOM 0 HA ASP A 19 3.210 -8.423 -1.229 1.00 0.00 H new ATOM 0 HB2 ASP A 19 3.322 -11.411 -1.883 1.00 0.00 H new ATOM 0 HB3 ASP A 19 1.866 -10.437 -1.826 1.00 0.00 H new ATOM 280 N ALA A 20 4.046 -10.943 0.759 1.00 0.00 N ATOM 281 CA ALA A 20 3.966 -11.459 2.119 1.00 0.00 C ATOM 282 C ALA A 20 4.355 -10.401 3.156 1.00 0.00 C ATOM 283 O ALA A 20 3.621 -10.186 4.117 1.00 0.00 O ATOM 284 CB ALA A 20 4.842 -12.707 2.249 1.00 0.00 C ATOM 0 H ALA A 20 4.637 -11.504 0.145 1.00 0.00 H new ATOM 0 HA ALA A 20 2.929 -11.729 2.321 1.00 0.00 H new ATOM 0 HB1 ALA A 20 4.780 -13.091 3.267 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.494 -13.470 1.552 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.876 -12.451 2.020 1.00 0.00 H new ATOM 290 N TYR A 21 5.493 -9.725 2.961 1.00 0.00 N ATOM 291 CA TYR A 21 5.930 -8.670 3.867 1.00 0.00 C ATOM 292 C TYR A 21 4.867 -7.577 3.941 1.00 0.00 C ATOM 293 O TYR A 21 4.487 -7.136 5.027 1.00 0.00 O ATOM 294 CB TYR A 21 7.274 -8.093 3.406 1.00 0.00 C ATOM 295 CG TYR A 21 7.692 -6.838 4.147 1.00 0.00 C ATOM 296 CD1 TYR A 21 8.186 -6.926 5.461 1.00 0.00 C ATOM 297 CD2 TYR A 21 7.457 -5.574 3.570 1.00 0.00 C ATOM 298 CE1 TYR A 21 8.466 -5.755 6.187 1.00 0.00 C ATOM 299 CE2 TYR A 21 7.730 -4.405 4.299 1.00 0.00 C ATOM 300 CZ TYR A 21 8.229 -4.495 5.609 1.00 0.00 C ATOM 301 OH TYR A 21 8.480 -3.355 6.311 1.00 0.00 O ATOM 0 H TYR A 21 6.126 -9.895 2.180 1.00 0.00 H new ATOM 0 HA TYR A 21 6.067 -9.090 4.863 1.00 0.00 H new ATOM 0 HB2 TYR A 21 8.046 -8.852 3.533 1.00 0.00 H new ATOM 0 HB3 TYR A 21 7.216 -7.871 2.340 1.00 0.00 H new ATOM 0 HD1 TYR A 21 8.350 -7.893 5.912 1.00 0.00 H new ATOM 0 HD2 TYR A 21 7.066 -5.504 2.566 1.00 0.00 H new ATOM 0 HE1 TYR A 21 8.863 -5.823 7.189 1.00 0.00 H new ATOM 0 HE2 TYR A 21 7.556 -3.437 3.852 1.00 0.00 H new ATOM 0 HH TYR A 21 8.261 -2.576 5.759 1.00 0.00 H new ATOM 310 N CYS A 22 4.375 -7.127 2.785 1.00 0.00 N ATOM 311 CA CYS A 22 3.316 -6.129 2.808 1.00 0.00 C ATOM 312 C CYS A 22 2.052 -6.667 3.481 1.00 0.00 C ATOM 313 O CYS A 22 1.375 -5.938 4.193 1.00 0.00 O ATOM 314 CB CYS A 22 2.963 -5.602 1.423 1.00 0.00 C ATOM 315 SG CYS A 22 1.697 -4.323 1.594 1.00 0.00 S ATOM 0 H CYS A 22 4.680 -7.425 1.859 1.00 0.00 H new ATOM 0 HA CYS A 22 3.713 -5.298 3.391 1.00 0.00 H new ATOM 0 HB2 CYS A 22 3.849 -5.194 0.937 1.00 0.00 H new ATOM 0 HB3 CYS A 22 2.598 -6.413 0.792 1.00 0.00 H new ATOM 319 N ASN A 23 1.716 -7.937 3.269 1.00 0.00 N ATOM 320 CA ASN A 23 0.529 -8.559 3.831 1.00 0.00 C ATOM 321 C ASN A 23 0.616 -8.562 5.355 1.00 0.00 C ATOM 322 O ASN A 23 -0.317 -8.145 6.037 1.00 0.00 O ATOM 323 CB ASN A 23 0.373 -9.972 3.259 1.00 0.00 C ATOM 324 CG ASN A 23 -0.962 -10.591 3.633 1.00 0.00 C ATOM 325 OD1 ASN A 23 -1.876 -10.604 2.814 1.00 0.00 O ATOM 326 ND2 ASN A 23 -1.105 -11.094 4.855 1.00 0.00 N ATOM 0 H ASN A 23 2.272 -8.569 2.693 1.00 0.00 H new ATOM 0 HA ASN A 23 -0.359 -7.989 3.557 1.00 0.00 H new ATOM 0 HB2 ASN A 23 0.465 -9.936 2.173 1.00 0.00 H new ATOM 0 HB3 ASN A 23 1.182 -10.604 3.627 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -1.995 -11.507 5.136 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -0.325 -11.067 5.512 1.00 0.00 H new ATOM 332 N GLU A 24 1.759 -8.997 5.887 1.00 0.00 N ATOM 333 CA GLU A 24 2.100 -8.884 7.290 1.00 0.00 C ATOM 334 C GLU A 24 1.863 -7.445 7.763 1.00 0.00 C ATOM 335 O GLU A 24 1.092 -7.218 8.693 1.00 0.00 O ATOM 336 CB GLU A 24 3.558 -9.342 7.453 1.00 0.00 C ATOM 337 CG GLU A 24 4.129 -9.039 8.837 1.00 0.00 C ATOM 338 CD GLU A 24 5.594 -9.437 8.964 1.00 0.00 C ATOM 339 OE1 GLU A 24 6.087 -10.172 8.087 1.00 0.00 O ATOM 340 OE2 GLU A 24 6.192 -8.967 9.957 1.00 0.00 O ATOM 0 H GLU A 24 2.487 -9.448 5.332 1.00 0.00 H new ATOM 0 HA GLU A 24 1.471 -9.518 7.914 1.00 0.00 H new ATOM 0 HB2 GLU A 24 3.619 -10.414 7.268 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.173 -8.853 6.698 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.026 -7.974 9.044 1.00 0.00 H new ATOM 0 HG3 GLU A 24 3.546 -9.568 9.591 1.00 0.00 H new ATOM 345 N LEU A 25 2.492 -6.467 7.113 1.00 0.00 N ATOM 346 CA LEU A 25 2.353 -5.052 7.449 1.00 0.00 C ATOM 347 C LEU A 25 0.877 -4.630 7.482 1.00 0.00 C ATOM 348 O LEU A 25 0.451 -3.930 8.399 1.00 0.00 O ATOM 349 CB LEU A 25 3.192 -4.237 6.450 1.00 0.00 C ATOM 350 CG LEU A 25 3.285 -2.741 6.771 1.00 0.00 C ATOM 351 CD1 LEU A 25 4.613 -2.198 6.234 1.00 0.00 C ATOM 352 CD2 LEU A 25 2.158 -1.943 6.102 1.00 0.00 C ATOM 0 H LEU A 25 3.121 -6.638 6.328 1.00 0.00 H new ATOM 0 HA LEU A 25 2.729 -4.860 8.454 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.199 -4.652 6.417 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.765 -4.356 5.454 1.00 0.00 H new ATOM 0 HG LEU A 25 3.207 -2.631 7.853 1.00 0.00 H new ATOM 0 HD11 LEU A 25 4.688 -1.134 6.458 1.00 0.00 H new ATOM 0 HD12 LEU A 25 5.440 -2.727 6.707 1.00 0.00 H new ATOM 0 HD13 LEU A 25 4.657 -2.346 5.155 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.260 -0.888 6.355 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.218 -2.065 5.021 1.00 0.00 H new ATOM 0 HD23 LEU A 25 1.194 -2.309 6.455 1.00 0.00 H new ATOM 363 N CYS A 26 0.086 -5.066 6.504 1.00 0.00 N ATOM 364 CA CYS A 26 -1.331 -4.749 6.392 1.00 0.00 C ATOM 365 C CYS A 26 -2.053 -5.274 7.628 1.00 0.00 C ATOM 366 O CYS A 26 -2.720 -4.505 8.316 1.00 0.00 O ATOM 367 CB CYS A 26 -1.906 -5.300 5.079 1.00 0.00 C ATOM 368 SG CYS A 26 -1.461 -4.370 3.617 1.00 0.00 S ATOM 0 H CYS A 26 0.424 -5.664 5.750 1.00 0.00 H new ATOM 0 HA CYS A 26 -1.478 -3.670 6.354 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.569 -6.329 4.955 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -2.993 -5.328 5.158 1.00 0.00 H new ATOM 372 N THR A 27 -1.867 -6.553 7.969 1.00 0.00 N ATOM 373 CA THR A 27 -2.480 -7.128 9.165 1.00 0.00 C ATOM 374 C THR A 27 -2.047 -6.378 10.429 1.00 0.00 C ATOM 375 O THR A 27 -2.855 -6.141 11.323 1.00 0.00 O ATOM 376 CB THR A 27 -2.236 -8.644 9.235 1.00 0.00 C ATOM 377 OG1 THR A 27 -0.867 -8.981 9.239 1.00 0.00 O ATOM 378 CG2 THR A 27 -2.921 -9.361 8.068 1.00 0.00 C ATOM 0 H THR A 27 -1.297 -7.207 7.433 1.00 0.00 H new ATOM 0 HA THR A 27 -3.560 -6.998 9.099 1.00 0.00 H new ATOM 0 HB THR A 27 -2.665 -8.972 10.182 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.330 -8.172 9.108 1.00 0.00 H new ATOM 0 HG21 THR A 27 -2.734 -10.432 8.139 1.00 0.00 H new ATOM 0 HG22 THR A 27 -3.995 -9.177 8.107 1.00 0.00 H new ATOM 0 HG23 THR A 27 -2.523 -8.985 7.126 1.00 0.00 H new ATOM 386 N LYS A 28 -0.782 -5.959 10.480 1.00 0.00 N ATOM 387 CA LYS A 28 -0.205 -5.168 11.542 1.00 0.00 C ATOM 388 C LYS A 28 -0.808 -3.757 11.603 1.00 0.00 C ATOM 389 O LYS A 28 -0.902 -3.187 12.686 1.00 0.00 O ATOM 390 CB LYS A 28 1.312 -5.170 11.307 1.00 0.00 C ATOM 391 CG LYS A 28 1.953 -6.377 12.001 1.00 0.00 C ATOM 392 CD LYS A 28 3.465 -6.427 11.747 1.00 0.00 C ATOM 393 CE LYS A 28 4.063 -7.671 12.421 1.00 0.00 C ATOM 394 NZ LYS A 28 5.508 -7.821 12.150 1.00 0.00 N ATOM 0 H LYS A 28 -0.110 -6.177 9.744 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.431 -5.594 12.520 1.00 0.00 H new ATOM 0 HB2 LYS A 28 1.522 -5.202 10.238 1.00 0.00 H new ATOM 0 HB3 LYS A 28 1.748 -4.247 11.690 1.00 0.00 H new ATOM 0 HG2 LYS A 28 1.764 -6.326 13.073 1.00 0.00 H new ATOM 0 HG3 LYS A 28 1.491 -7.295 11.639 1.00 0.00 H new ATOM 0 HD2 LYS A 28 3.663 -6.452 10.675 1.00 0.00 H new ATOM 0 HD3 LYS A 28 3.939 -5.527 12.138 1.00 0.00 H new ATOM 0 HE2 LYS A 28 3.903 -7.610 13.497 1.00 0.00 H new ATOM 0 HE3 LYS A 28 3.537 -8.559 12.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 5.906 -8.546 12.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.648 -8.108 11.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.989 -6.914 12.318 1.00 0.00 H new ATOM 404 N ASN A 29 -1.213 -3.186 10.464 1.00 0.00 N ATOM 405 CA ASN A 29 -1.832 -1.861 10.417 1.00 0.00 C ATOM 406 C ASN A 29 -3.311 -1.950 10.787 1.00 0.00 C ATOM 407 O ASN A 29 -3.831 -1.075 11.473 1.00 0.00 O ATOM 408 CB ASN A 29 -1.671 -1.227 9.026 1.00 0.00 C ATOM 409 CG ASN A 29 -0.341 -0.493 8.879 1.00 0.00 C ATOM 410 OD1 ASN A 29 -0.310 0.724 8.738 1.00 0.00 O ATOM 411 ND2 ASN A 29 0.771 -1.218 8.909 1.00 0.00 N ATOM 0 H ASN A 29 -1.120 -3.630 9.551 1.00 0.00 H new ATOM 0 HA ASN A 29 -1.324 -1.226 11.143 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -1.742 -2.003 8.264 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -2.490 -0.530 8.849 1.00 0.00 H new ATOM 0 HD21 ASN A 29 1.679 -0.763 8.814 1.00 0.00 H new ATOM 0 HD22 ASN A 29 0.717 -2.230 9.028 1.00 0.00 H new ATOM 417 N GLY A 30 -3.986 -2.992 10.300 1.00 0.00 N ATOM 418 CA GLY A 30 -5.416 -3.215 10.466 1.00 0.00 C ATOM 419 C GLY A 30 -6.106 -3.292 9.106 1.00 0.00 C ATOM 420 O GLY A 30 -7.130 -2.648 8.892 1.00 0.00 O ATOM 0 H GLY A 30 -3.532 -3.729 9.760 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -5.584 -4.139 11.019 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -5.850 -2.407 11.056 1.00 0.00 H new ATOM 424 N ALA A 31 -5.540 -4.088 8.196 1.00 0.00 N ATOM 425 CA ALA A 31 -6.078 -4.417 6.884 1.00 0.00 C ATOM 426 C ALA A 31 -5.860 -5.914 6.692 1.00 0.00 C ATOM 427 O ALA A 31 -4.845 -6.432 7.147 1.00 0.00 O ATOM 428 CB ALA A 31 -5.320 -3.622 5.823 1.00 0.00 C ATOM 0 H ALA A 31 -4.644 -4.543 8.370 1.00 0.00 H new ATOM 0 HA ALA A 31 -7.136 -4.170 6.799 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.716 -3.862 4.836 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.440 -2.555 6.013 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -4.262 -3.880 5.862 1.00 0.00 H new ATOM 434 N LYS A 32 -6.796 -6.640 6.073 1.00 0.00 N ATOM 435 CA LYS A 32 -6.774 -8.099 6.205 1.00 0.00 C ATOM 436 C LYS A 32 -5.629 -8.758 5.434 1.00 0.00 C ATOM 437 O LYS A 32 -5.241 -9.878 5.762 1.00 0.00 O ATOM 438 CB LYS A 32 -8.135 -8.724 5.876 1.00 0.00 C ATOM 439 CG LYS A 32 -8.524 -8.613 4.394 1.00 0.00 C ATOM 440 CD LYS A 32 -9.917 -8.000 4.254 1.00 0.00 C ATOM 441 CE LYS A 32 -11.085 -8.880 4.708 1.00 0.00 C ATOM 442 NZ LYS A 32 -12.343 -8.104 4.676 1.00 0.00 N ATOM 0 H LYS A 32 -7.549 -6.261 5.498 1.00 0.00 H new ATOM 0 HA LYS A 32 -6.574 -8.304 7.257 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -8.120 -9.776 6.161 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -8.902 -8.241 6.481 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -7.795 -8.000 3.865 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -8.506 -9.600 3.932 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -9.943 -7.072 4.825 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -10.072 -7.735 3.208 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -11.169 -9.751 4.059 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -10.902 -9.250 5.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -12.889 -8.292 5.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -12.123 -7.089 4.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -12.903 -8.384 3.845 1.00 0.00 H new ATOM 452 N SER A 33 -5.100 -8.094 4.404 1.00 0.00 N ATOM 453 CA SER A 33 -4.099 -8.691 3.538 1.00 0.00 C ATOM 454 C SER A 33 -3.464 -7.619 2.654 1.00 0.00 C ATOM 455 O SER A 33 -3.916 -6.475 2.657 1.00 0.00 O ATOM 456 CB SER A 33 -4.740 -9.834 2.725 1.00 0.00 C ATOM 457 OG SER A 33 -6.041 -9.500 2.274 1.00 0.00 O ATOM 0 H SER A 33 -5.354 -7.138 4.154 1.00 0.00 H new ATOM 0 HA SER A 33 -3.295 -9.125 4.132 1.00 0.00 H new ATOM 0 HB2 SER A 33 -4.108 -10.068 1.868 1.00 0.00 H new ATOM 0 HB3 SER A 33 -4.789 -10.733 3.340 1.00 0.00 H new ATOM 0 HG SER A 33 -6.412 -10.249 1.762 1.00 0.00 H new ATOM 462 N GLY A 34 -2.437 -7.982 1.880 1.00 0.00 N ATOM 463 CA GLY A 34 -1.792 -7.078 0.943 1.00 0.00 C ATOM 464 C GLY A 34 -1.113 -7.855 -0.175 1.00 0.00 C ATOM 465 O GLY A 34 -0.928 -9.066 -0.063 1.00 0.00 O ATOM 0 H GLY A 34 -2.033 -8.918 1.891 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.530 -6.396 0.522 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.056 -6.468 1.467 1.00 0.00 H new ATOM 469 N SER A 35 -0.813 -7.182 -1.289 1.00 0.00 N ATOM 470 CA SER A 35 -0.057 -7.761 -2.398 1.00 0.00 C ATOM 471 C SER A 35 0.559 -6.609 -3.187 1.00 0.00 C ATOM 472 O SER A 35 0.013 -5.507 -3.139 1.00 0.00 O ATOM 473 CB SER A 35 -0.955 -8.630 -3.294 1.00 0.00 C ATOM 474 OG SER A 35 -2.058 -9.146 -2.560 1.00 0.00 O ATOM 0 H SER A 35 -1.091 -6.213 -1.446 1.00 0.00 H new ATOM 0 HA SER A 35 0.725 -8.417 -2.016 1.00 0.00 H new ATOM 0 HB2 SER A 35 -1.317 -8.039 -4.135 1.00 0.00 H new ATOM 0 HB3 SER A 35 -0.373 -9.453 -3.710 1.00 0.00 H new ATOM 0 HG SER A 35 -2.616 -9.694 -3.150 1.00 0.00 H new ATOM 479 N CYS A 36 1.672 -6.838 -3.889 1.00 0.00 N ATOM 480 CA CYS A 36 2.439 -5.780 -4.534 1.00 0.00 C ATOM 481 C CYS A 36 2.507 -5.942 -6.047 1.00 0.00 C ATOM 482 O CYS A 36 3.454 -6.542 -6.554 1.00 0.00 O ATOM 483 CB CYS A 36 3.828 -5.639 -3.910 1.00 0.00 C ATOM 484 SG CYS A 36 4.540 -4.011 -4.267 1.00 0.00 S ATOM 0 H CYS A 36 2.065 -7.770 -4.024 1.00 0.00 H new ATOM 0 HA CYS A 36 1.902 -4.849 -4.354 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.762 -5.782 -2.831 1.00 0.00 H new ATOM 0 HB3 CYS A 36 4.484 -6.419 -4.296 1.00 0.00 H new ATOM 488 N PRO A 37 1.541 -5.388 -6.802 1.00 0.00 N ATOM 489 CA PRO A 37 1.702 -5.231 -8.233 1.00 0.00 C ATOM 490 C PRO A 37 2.980 -4.440 -8.538 1.00 0.00 C ATOM 491 O PRO A 37 3.012 -3.211 -8.450 1.00 0.00 O ATOM 492 CB PRO A 37 0.437 -4.528 -8.737 1.00 0.00 C ATOM 493 CG PRO A 37 -0.122 -3.849 -7.491 1.00 0.00 C ATOM 494 CD PRO A 37 0.271 -4.814 -6.378 1.00 0.00 C ATOM 0 HA PRO A 37 1.816 -6.188 -8.742 1.00 0.00 H new ATOM 0 HB2 PRO A 37 0.666 -3.804 -9.519 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -0.274 -5.238 -9.159 1.00 0.00 H new ATOM 0 HG2 PRO A 37 0.310 -2.860 -7.341 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -1.203 -3.719 -7.551 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.372 -4.296 -5.425 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -0.485 -5.587 -6.242 1.00 0.00 H new ATOM 499 N TYR A 38 4.027 -5.178 -8.916 1.00 0.00 N ATOM 500 CA TYR A 38 5.173 -4.684 -9.666 1.00 0.00 C ATOM 501 C TYR A 38 4.678 -4.178 -11.021 1.00 0.00 C ATOM 502 O TYR A 38 5.073 -3.108 -11.477 1.00 0.00 O ATOM 503 CB TYR A 38 6.186 -5.820 -9.865 1.00 0.00 C ATOM 504 CG TYR A 38 6.944 -6.321 -8.644 1.00 0.00 C ATOM 505 CD1 TYR A 38 6.724 -5.806 -7.348 1.00 0.00 C ATOM 506 CD2 TYR A 38 7.941 -7.296 -8.839 1.00 0.00 C ATOM 507 CE1 TYR A 38 7.500 -6.265 -6.269 1.00 0.00 C ATOM 508 CE2 TYR A 38 8.715 -7.751 -7.758 1.00 0.00 C ATOM 509 CZ TYR A 38 8.487 -7.240 -6.471 1.00 0.00 C ATOM 510 OH TYR A 38 9.248 -7.666 -5.422 1.00 0.00 O ATOM 0 H TYR A 38 4.097 -6.172 -8.698 1.00 0.00 H new ATOM 0 HA TYR A 38 5.661 -3.874 -9.124 1.00 0.00 H new ATOM 0 HB2 TYR A 38 5.657 -6.667 -10.301 1.00 0.00 H new ATOM 0 HB3 TYR A 38 6.919 -5.489 -10.601 1.00 0.00 H new ATOM 0 HD1 TYR A 38 5.960 -5.060 -7.185 1.00 0.00 H new ATOM 0 HD2 TYR A 38 8.112 -7.697 -9.827 1.00 0.00 H new ATOM 0 HE1 TYR A 38 7.335 -5.864 -5.280 1.00 0.00 H new ATOM 0 HE2 TYR A 38 9.484 -8.493 -7.917 1.00 0.00 H new ATOM 0 HH TYR A 38 9.883 -8.344 -5.733 1.00 0.00 H new ATOM 519 N LEU A 39 3.780 -4.945 -11.643 1.00 0.00 N ATOM 520 CA LEU A 39 3.045 -4.564 -12.837 1.00 0.00 C ATOM 521 C LEU A 39 1.587 -4.363 -12.421 1.00 0.00 C ATOM 522 O LEU A 39 1.009 -5.241 -11.785 1.00 0.00 O ATOM 523 CB LEU A 39 3.159 -5.668 -13.898 1.00 0.00 C ATOM 524 CG LEU A 39 4.608 -6.009 -14.289 1.00 0.00 C ATOM 525 CD1 LEU A 39 4.594 -7.157 -15.305 1.00 0.00 C ATOM 526 CD2 LEU A 39 5.340 -4.805 -14.894 1.00 0.00 C ATOM 0 H LEU A 39 3.541 -5.880 -11.313 1.00 0.00 H new ATOM 0 HA LEU A 39 3.447 -3.648 -13.271 1.00 0.00 H new ATOM 0 HB2 LEU A 39 2.672 -6.569 -13.525 1.00 0.00 H new ATOM 0 HB3 LEU A 39 2.615 -5.358 -14.791 1.00 0.00 H new ATOM 0 HG LEU A 39 5.141 -6.300 -13.384 1.00 0.00 H new ATOM 0 HD11 LEU A 39 5.617 -7.405 -15.588 1.00 0.00 H new ATOM 0 HD12 LEU A 39 4.118 -8.031 -14.860 1.00 0.00 H new ATOM 0 HD13 LEU A 39 4.037 -6.852 -16.191 1.00 0.00 H new ATOM 0 HD21 LEU A 39 6.359 -5.092 -15.155 1.00 0.00 H new ATOM 0 HD22 LEU A 39 4.816 -4.473 -15.790 1.00 0.00 H new ATOM 0 HD23 LEU A 39 5.367 -3.993 -14.168 1.00 0.00 H new ATOM 537 N GLY A 40 1.010 -3.208 -12.753 1.00 0.00 N ATOM 538 CA GLY A 40 -0.352 -2.827 -12.418 1.00 0.00 C ATOM 539 C GLY A 40 -0.431 -1.307 -12.485 1.00 0.00 C ATOM 540 O GLY A 40 0.559 -0.668 -12.847 1.00 0.00 O ATOM 0 H GLY A 40 1.502 -2.488 -13.283 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -1.059 -3.279 -13.114 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -0.615 -3.181 -11.421 1.00 0.00 H new ATOM 544 N GLU A 41 -1.587 -0.731 -12.145 1.00 0.00 N ATOM 545 CA GLU A 41 -1.880 0.688 -12.299 1.00 0.00 C ATOM 546 C GLU A 41 -0.732 1.543 -11.764 1.00 0.00 C ATOM 547 O GLU A 41 -0.171 2.367 -12.491 1.00 0.00 O ATOM 548 CB GLU A 41 -3.219 1.070 -11.634 1.00 0.00 C ATOM 549 CG GLU A 41 -4.216 -0.077 -11.394 1.00 0.00 C ATOM 550 CD GLU A 41 -4.508 -0.865 -12.662 1.00 0.00 C ATOM 551 OE1 GLU A 41 -5.285 -0.355 -13.494 1.00 0.00 O ATOM 552 OE2 GLU A 41 -3.881 -1.942 -12.773 1.00 0.00 O ATOM 0 H GLU A 41 -2.363 -1.257 -11.744 1.00 0.00 H new ATOM 0 HA GLU A 41 -1.982 0.889 -13.366 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -3.002 1.540 -10.675 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -3.706 1.822 -12.255 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -3.816 -0.750 -10.635 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -5.147 0.331 -11.000 1.00 0.00 H new ATOM 557 N HIS A 42 -0.360 1.309 -10.501 1.00 0.00 N ATOM 558 CA HIS A 42 0.762 1.963 -9.847 1.00 0.00 C ATOM 559 C HIS A 42 1.940 0.989 -9.719 1.00 0.00 C ATOM 560 O HIS A 42 2.508 0.852 -8.641 1.00 0.00 O ATOM 561 CB HIS A 42 0.298 2.524 -8.496 1.00 0.00 C ATOM 562 CG HIS A 42 1.237 3.537 -7.899 1.00 0.00 C ATOM 563 ND1 HIS A 42 2.601 3.408 -7.775 1.00 0.00 N ATOM 564 CD2 HIS A 42 0.880 4.734 -7.345 1.00 0.00 C ATOM 565 CE1 HIS A 42 3.061 4.513 -7.169 1.00 0.00 C ATOM 566 NE2 HIS A 42 2.050 5.357 -6.895 1.00 0.00 N ATOM 0 H HIS A 42 -0.845 0.644 -9.898 1.00 0.00 H new ATOM 0 HA HIS A 42 1.119 2.801 -10.446 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -0.683 2.983 -8.622 1.00 0.00 H new ATOM 0 HB3 HIS A 42 0.176 1.699 -7.794 1.00 0.00 H new ATOM 0 HD1 HIS A 42 3.162 2.615 -8.087 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -0.123 5.128 -7.268 1.00 0.00 H new ATOM 0 HE1 HIS A 42 4.099 4.699 -6.934 1.00 0.00 H new ATOM 573 N LYS A 43 2.306 0.347 -10.836 1.00 0.00 N ATOM 574 CA LYS A 43 3.502 -0.470 -11.033 1.00 0.00 C ATOM 575 C LYS A 43 4.582 -0.248 -9.960 1.00 0.00 C ATOM 576 O LYS A 43 5.187 0.822 -9.902 1.00 0.00 O ATOM 577 CB LYS A 43 4.067 -0.252 -12.453 1.00 0.00 C ATOM 578 CG LYS A 43 4.149 1.223 -12.890 1.00 0.00 C ATOM 579 CD LYS A 43 2.941 1.613 -13.757 1.00 0.00 C ATOM 580 CE LYS A 43 2.765 3.132 -13.866 1.00 0.00 C ATOM 581 NZ LYS A 43 1.417 3.478 -14.365 1.00 0.00 N ATOM 0 H LYS A 43 1.734 0.390 -11.679 1.00 0.00 H new ATOM 0 HA LYS A 43 3.194 -1.510 -10.925 1.00 0.00 H new ATOM 0 HB2 LYS A 43 5.064 -0.689 -12.504 1.00 0.00 H new ATOM 0 HB3 LYS A 43 3.445 -0.794 -13.165 1.00 0.00 H new ATOM 0 HG2 LYS A 43 4.190 1.864 -12.010 1.00 0.00 H new ATOM 0 HG3 LYS A 43 5.070 1.389 -13.449 1.00 0.00 H new ATOM 0 HD2 LYS A 43 3.062 1.192 -14.755 1.00 0.00 H new ATOM 0 HD3 LYS A 43 2.037 1.175 -13.334 1.00 0.00 H new ATOM 0 HE2 LYS A 43 2.923 3.590 -12.890 1.00 0.00 H new ATOM 0 HE3 LYS A 43 3.520 3.541 -14.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 1.380 4.493 -14.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 1.212 2.926 -15.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 0.710 3.259 -13.635 1.00 0.00 H new ATOM 591 N PHE A 44 4.790 -1.260 -9.113 1.00 0.00 N ATOM 592 CA PHE A 44 5.590 -1.248 -7.897 1.00 0.00 C ATOM 593 C PHE A 44 4.909 -0.410 -6.821 1.00 0.00 C ATOM 594 O PHE A 44 5.437 0.614 -6.390 1.00 0.00 O ATOM 595 CB PHE A 44 7.057 -0.865 -8.140 1.00 0.00 C ATOM 596 CG PHE A 44 7.827 -1.892 -8.949 1.00 0.00 C ATOM 597 CD1 PHE A 44 8.504 -2.941 -8.295 1.00 0.00 C ATOM 598 CD2 PHE A 44 7.821 -1.836 -10.354 1.00 0.00 C ATOM 599 CE1 PHE A 44 9.210 -3.898 -9.044 1.00 0.00 C ATOM 600 CE2 PHE A 44 8.502 -2.811 -11.103 1.00 0.00 C ATOM 601 CZ PHE A 44 9.213 -3.832 -10.448 1.00 0.00 C ATOM 0 H PHE A 44 4.370 -2.175 -9.277 1.00 0.00 H new ATOM 0 HA PHE A 44 5.643 -2.271 -7.525 1.00 0.00 H new ATOM 0 HB2 PHE A 44 7.093 0.094 -8.657 1.00 0.00 H new ATOM 0 HB3 PHE A 44 7.552 -0.727 -7.179 1.00 0.00 H new ATOM 0 HD1 PHE A 44 8.480 -3.009 -7.217 1.00 0.00 H new ATOM 0 HD2 PHE A 44 7.292 -1.042 -10.859 1.00 0.00 H new ATOM 0 HE1 PHE A 44 9.751 -4.685 -8.540 1.00 0.00 H new ATOM 0 HE2 PHE A 44 8.479 -2.776 -12.182 1.00 0.00 H new ATOM 0 HZ PHE A 44 9.761 -4.564 -11.023 1.00 0.00 H new ATOM 610 N ALA A 45 3.760 -0.892 -6.339 1.00 0.00 N ATOM 611 CA ALA A 45 3.138 -0.353 -5.133 1.00 0.00 C ATOM 612 C ALA A 45 2.310 -1.435 -4.458 1.00 0.00 C ATOM 613 O ALA A 45 1.717 -2.261 -5.147 1.00 0.00 O ATOM 614 CB ALA A 45 2.258 0.848 -5.476 1.00 0.00 C ATOM 0 H ALA A 45 3.242 -1.658 -6.770 1.00 0.00 H new ATOM 0 HA ALA A 45 3.920 -0.021 -4.450 1.00 0.00 H new ATOM 0 HB1 ALA A 45 1.802 1.237 -4.565 1.00 0.00 H new ATOM 0 HB2 ALA A 45 2.867 1.625 -5.938 1.00 0.00 H new ATOM 0 HB3 ALA A 45 1.476 0.540 -6.170 1.00 0.00 H new ATOM 620 N CYS A 46 2.267 -1.446 -3.120 1.00 0.00 N ATOM 621 CA CYS A 46 1.495 -2.454 -2.409 1.00 0.00 C ATOM 622 C CYS A 46 0.022 -2.075 -2.318 1.00 0.00 C ATOM 623 O CYS A 46 -0.344 -1.142 -1.601 1.00 0.00 O ATOM 624 CB CYS A 46 2.046 -2.795 -1.034 1.00 0.00 C ATOM 625 SG CYS A 46 0.973 -4.056 -0.314 1.00 0.00 S ATOM 0 H CYS A 46 2.752 -0.777 -2.522 1.00 0.00 H new ATOM 0 HA CYS A 46 1.588 -3.359 -3.009 1.00 0.00 H new ATOM 0 HB2 CYS A 46 3.069 -3.162 -1.112 1.00 0.00 H new ATOM 0 HB3 CYS A 46 2.073 -1.908 -0.401 1.00 0.00 H new ATOM 629 N TYR A 47 -0.813 -2.834 -3.028 1.00 0.00 N ATOM 630 CA TYR A 47 -2.255 -2.769 -2.929 1.00 0.00 C ATOM 631 C TYR A 47 -2.671 -3.588 -1.705 1.00 0.00 C ATOM 632 O TYR A 47 -2.722 -4.824 -1.750 1.00 0.00 O ATOM 633 CB TYR A 47 -2.882 -3.256 -4.241 1.00 0.00 C ATOM 634 CG TYR A 47 -4.337 -2.863 -4.406 1.00 0.00 C ATOM 635 CD1 TYR A 47 -4.678 -1.506 -4.566 1.00 0.00 C ATOM 636 CD2 TYR A 47 -5.343 -3.845 -4.460 1.00 0.00 C ATOM 637 CE1 TYR A 47 -6.021 -1.131 -4.732 1.00 0.00 C ATOM 638 CE2 TYR A 47 -6.685 -3.469 -4.641 1.00 0.00 C ATOM 639 CZ TYR A 47 -7.028 -2.111 -4.747 1.00 0.00 C ATOM 640 OH TYR A 47 -8.335 -1.742 -4.834 1.00 0.00 O ATOM 0 H TYR A 47 -0.488 -3.526 -3.703 1.00 0.00 H new ATOM 0 HA TYR A 47 -2.614 -1.749 -2.788 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.310 -2.855 -5.077 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.801 -4.342 -4.291 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.905 -0.752 -4.561 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -5.084 -4.889 -4.362 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -6.280 -0.089 -4.848 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -7.454 -4.225 -4.699 1.00 0.00 H new ATOM 0 HH TYR A 47 -8.534 -1.077 -4.142 1.00 0.00 H new ATOM 649 N CYS A 48 -2.917 -2.887 -0.599 1.00 0.00 N ATOM 650 CA CYS A 48 -3.383 -3.432 0.664 1.00 0.00 C ATOM 651 C CYS A 48 -4.903 -3.519 0.643 1.00 0.00 C ATOM 652 O CYS A 48 -5.561 -2.839 -0.144 1.00 0.00 O ATOM 653 CB CYS A 48 -2.920 -2.530 1.794 1.00 0.00 C ATOM 654 SG CYS A 48 -3.094 -3.102 3.467 1.00 0.00 S ATOM 0 H CYS A 48 -2.789 -1.876 -0.563 1.00 0.00 H new ATOM 0 HA CYS A 48 -2.975 -4.431 0.816 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -1.866 -2.307 1.629 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -3.462 -1.588 1.709 1.00 0.00 H new ATOM 658 N LYS A 49 -5.444 -4.408 1.469 1.00 0.00 N ATOM 659 CA LYS A 49 -6.842 -4.824 1.411 1.00 0.00 C ATOM 660 C LYS A 49 -7.569 -4.416 2.688 1.00 0.00 C ATOM 661 O LYS A 49 -7.123 -4.778 3.775 1.00 0.00 O ATOM 662 CB LYS A 49 -6.968 -6.344 1.212 1.00 0.00 C ATOM 663 CG LYS A 49 -6.743 -6.836 -0.227 1.00 0.00 C ATOM 664 CD LYS A 49 -5.278 -6.841 -0.677 1.00 0.00 C ATOM 665 CE LYS A 49 -5.184 -7.236 -2.157 1.00 0.00 C ATOM 666 NZ LYS A 49 -3.806 -7.130 -2.680 1.00 0.00 N ATOM 0 H LYS A 49 -4.915 -4.868 2.210 1.00 0.00 H new ATOM 0 HA LYS A 49 -7.298 -4.326 0.556 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -6.251 -6.841 1.865 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -7.962 -6.656 1.534 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -7.141 -7.847 -0.318 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -7.316 -6.205 -0.907 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -4.840 -5.854 -0.527 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -4.705 -7.540 -0.068 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -5.539 -8.259 -2.281 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -5.843 -6.596 -2.744 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -3.829 -7.122 -3.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -3.371 -6.250 -2.336 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -3.247 -7.944 -2.353 1.00 0.00 H new ATOM 676 N ASP A 50 -8.710 -3.734 2.549 1.00 0.00 N ATOM 677 CA ASP A 50 -9.585 -3.344 3.654 1.00 0.00 C ATOM 678 C ASP A 50 -8.916 -2.260 4.505 1.00 0.00 C ATOM 679 O ASP A 50 -8.711 -2.422 5.706 1.00 0.00 O ATOM 680 CB ASP A 50 -9.971 -4.602 4.446 1.00 0.00 C ATOM 681 CG ASP A 50 -11.330 -4.529 5.119 1.00 0.00 C ATOM 682 OD1 ASP A 50 -11.779 -3.407 5.413 1.00 0.00 O ATOM 683 OD2 ASP A 50 -11.908 -5.626 5.311 1.00 0.00 O ATOM 0 H ASP A 50 -9.058 -3.431 1.639 1.00 0.00 H new ATOM 0 HA ASP A 50 -10.508 -2.899 3.282 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -9.959 -5.458 3.772 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -9.212 -4.784 5.207 1.00 0.00 H new ATOM 687 N LEU A 51 -8.534 -1.148 3.866 1.00 0.00 N ATOM 688 CA LEU A 51 -7.924 -0.003 4.541 1.00 0.00 C ATOM 689 C LEU A 51 -9.012 1.027 4.852 1.00 0.00 C ATOM 690 O LEU A 51 -9.565 1.604 3.911 1.00 0.00 O ATOM 691 CB LEU A 51 -6.841 0.647 3.664 1.00 0.00 C ATOM 692 CG LEU A 51 -5.462 -0.034 3.711 1.00 0.00 C ATOM 693 CD1 LEU A 51 -4.545 0.705 2.726 1.00 0.00 C ATOM 694 CD2 LEU A 51 -4.814 0.028 5.103 1.00 0.00 C ATOM 0 H LEU A 51 -8.641 -1.019 2.860 1.00 0.00 H new ATOM 0 HA LEU A 51 -7.454 -0.350 5.461 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -7.189 0.655 2.631 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.725 1.687 3.969 1.00 0.00 H new ATOM 0 HG LEU A 51 -5.596 -1.085 3.456 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -3.556 0.246 2.735 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -4.965 0.643 1.722 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -4.462 1.751 3.021 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -3.844 -0.468 5.075 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -4.681 1.069 5.396 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -5.457 -0.473 5.826 1.00 0.00 H new ATOM 705 N PRO A 52 -9.326 1.309 6.128 1.00 0.00 N ATOM 706 CA PRO A 52 -10.442 2.174 6.471 1.00 0.00 C ATOM 707 C PRO A 52 -10.311 3.564 5.842 1.00 0.00 C ATOM 708 O PRO A 52 -9.204 4.080 5.681 1.00 0.00 O ATOM 709 CB PRO A 52 -10.530 2.193 7.999 1.00 0.00 C ATOM 710 CG PRO A 52 -9.147 1.733 8.460 1.00 0.00 C ATOM 711 CD PRO A 52 -8.673 0.815 7.331 1.00 0.00 C ATOM 0 HA PRO A 52 -11.376 1.793 6.059 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -10.763 3.190 8.372 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -11.313 1.526 8.361 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -8.471 2.576 8.600 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -9.198 1.204 9.411 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -7.588 0.846 7.229 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -8.945 -0.222 7.528 1.00 0.00 H new ATOM 716 N ASP A 53 -11.464 4.109 5.435 1.00 0.00 N ATOM 717 CA ASP A 53 -11.728 5.438 4.878 1.00 0.00 C ATOM 718 C ASP A 53 -10.630 6.496 5.079 1.00 0.00 C ATOM 719 O ASP A 53 -10.171 7.125 4.125 1.00 0.00 O ATOM 720 CB ASP A 53 -13.074 5.936 5.440 1.00 0.00 C ATOM 721 CG ASP A 53 -13.064 6.322 6.924 1.00 0.00 C ATOM 722 OD1 ASP A 53 -12.270 5.723 7.690 1.00 0.00 O ATOM 723 OD2 ASP A 53 -13.827 7.247 7.265 1.00 0.00 O ATOM 0 H ASP A 53 -12.327 3.569 5.495 1.00 0.00 H new ATOM 0 HA ASP A 53 -11.754 5.310 3.796 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -13.393 6.801 4.859 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -13.822 5.157 5.289 1.00 0.00 H new ATOM 727 N ASN A 54 -10.239 6.705 6.328 1.00 0.00 N ATOM 728 CA ASN A 54 -9.409 7.796 6.804 1.00 0.00 C ATOM 729 C ASN A 54 -7.935 7.621 6.440 1.00 0.00 C ATOM 730 O ASN A 54 -7.205 8.606 6.367 1.00 0.00 O ATOM 731 CB ASN A 54 -9.601 7.932 8.319 1.00 0.00 C ATOM 732 CG ASN A 54 -9.167 6.691 9.075 1.00 0.00 C ATOM 733 OD1 ASN A 54 -8.024 6.586 9.509 1.00 0.00 O ATOM 734 ND2 ASN A 54 -10.070 5.738 9.251 1.00 0.00 N ATOM 0 H ASN A 54 -10.512 6.075 7.082 1.00 0.00 H new ATOM 0 HA ASN A 54 -9.724 8.713 6.306 1.00 0.00 H new ATOM 0 HB2 ASN A 54 -9.032 8.789 8.678 1.00 0.00 H new ATOM 0 HB3 ASN A 54 -10.651 8.134 8.532 1.00 0.00 H new ATOM 0 HD21 ASN A 54 -9.823 4.889 9.759 1.00 0.00 H new ATOM 0 HD22 ASN A 54 -11.013 5.853 8.879 1.00 0.00 H new ATOM 740 N VAL A 55 -7.476 6.387 6.207 1.00 0.00 N ATOM 741 CA VAL A 55 -6.072 6.142 5.895 1.00 0.00 C ATOM 742 C VAL A 55 -5.705 6.869 4.588 1.00 0.00 C ATOM 743 O VAL A 55 -6.461 6.769 3.616 1.00 0.00 O ATOM 744 CB VAL A 55 -5.804 4.626 5.801 1.00 0.00 C ATOM 745 CG1 VAL A 55 -4.348 4.323 5.419 1.00 0.00 C ATOM 746 CG2 VAL A 55 -6.104 3.943 7.141 1.00 0.00 C ATOM 0 H VAL A 55 -8.056 5.549 6.229 1.00 0.00 H new ATOM 0 HA VAL A 55 -5.441 6.535 6.692 1.00 0.00 H new ATOM 0 HB VAL A 55 -6.461 4.240 5.022 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -4.203 3.244 5.364 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -4.126 4.769 4.449 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.680 4.741 6.172 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -5.909 2.874 7.056 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.466 4.367 7.917 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -7.150 4.102 7.404 1.00 0.00 H new ATOM 756 N PRO A 56 -4.568 7.584 4.527 1.00 0.00 N ATOM 757 CA PRO A 56 -4.124 8.242 3.311 1.00 0.00 C ATOM 758 C PRO A 56 -3.658 7.206 2.283 1.00 0.00 C ATOM 759 O PRO A 56 -2.495 6.809 2.258 1.00 0.00 O ATOM 760 CB PRO A 56 -3.004 9.192 3.742 1.00 0.00 C ATOM 761 CG PRO A 56 -2.424 8.513 4.981 1.00 0.00 C ATOM 762 CD PRO A 56 -3.652 7.866 5.622 1.00 0.00 C ATOM 0 HA PRO A 56 -4.923 8.799 2.821 1.00 0.00 H new ATOM 0 HB2 PRO A 56 -2.254 9.310 2.960 1.00 0.00 H new ATOM 0 HB3 PRO A 56 -3.386 10.187 3.970 1.00 0.00 H new ATOM 0 HG2 PRO A 56 -1.668 7.773 4.719 1.00 0.00 H new ATOM 0 HG3 PRO A 56 -1.950 9.231 5.650 1.00 0.00 H new ATOM 0 HD2 PRO A 56 -3.381 6.952 6.151 1.00 0.00 H new ATOM 0 HD3 PRO A 56 -4.109 8.533 6.352 1.00 0.00 H new ATOM 767 N ILE A 57 -4.582 6.783 1.422 1.00 0.00 N ATOM 768 CA ILE A 57 -4.285 6.002 0.228 1.00 0.00 C ATOM 769 C ILE A 57 -3.221 6.713 -0.612 1.00 0.00 C ATOM 770 O ILE A 57 -3.210 7.939 -0.713 1.00 0.00 O ATOM 771 CB ILE A 57 -5.568 5.732 -0.579 1.00 0.00 C ATOM 772 CG1 ILE A 57 -6.165 6.939 -1.333 1.00 0.00 C ATOM 773 CG2 ILE A 57 -6.622 5.057 0.308 1.00 0.00 C ATOM 774 CD1 ILE A 57 -6.590 8.138 -0.477 1.00 0.00 C ATOM 0 H ILE A 57 -5.576 6.979 1.539 1.00 0.00 H new ATOM 0 HA ILE A 57 -3.883 5.033 0.526 1.00 0.00 H new ATOM 0 HB ILE A 57 -5.255 5.059 -1.377 1.00 0.00 H new ATOM 0 HG12 ILE A 57 -5.431 7.283 -2.062 1.00 0.00 H new ATOM 0 HG13 ILE A 57 -7.034 6.595 -1.894 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -7.524 4.872 -0.275 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -6.231 4.111 0.682 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -6.861 5.708 1.149 1.00 0.00 H new ATOM 0 HD11 ILE A 57 -6.993 8.920 -1.121 1.00 0.00 H new ATOM 0 HD12 ILE A 57 -7.354 7.824 0.235 1.00 0.00 H new ATOM 0 HD13 ILE A 57 -5.726 8.523 0.064 1.00 0.00 H new ATOM 785 N ARG A 58 -2.327 5.938 -1.222 1.00 0.00 N ATOM 786 CA ARG A 58 -1.253 6.450 -2.048 1.00 0.00 C ATOM 787 C ARG A 58 -1.864 7.031 -3.330 1.00 0.00 C ATOM 788 O ARG A 58 -2.146 6.286 -4.267 1.00 0.00 O ATOM 789 CB ARG A 58 -0.246 5.315 -2.313 1.00 0.00 C ATOM 790 CG ARG A 58 1.175 5.810 -2.588 1.00 0.00 C ATOM 791 CD ARG A 58 1.251 6.635 -3.872 1.00 0.00 C ATOM 792 NE ARG A 58 2.606 7.142 -4.109 1.00 0.00 N ATOM 793 CZ ARG A 58 2.953 7.934 -5.132 1.00 0.00 C ATOM 794 NH1 ARG A 58 2.067 8.252 -6.069 1.00 0.00 N ATOM 795 NH2 ARG A 58 4.173 8.465 -5.218 1.00 0.00 N ATOM 0 H ARG A 58 -2.335 4.921 -1.151 1.00 0.00 H new ATOM 0 HA ARG A 58 -0.705 7.253 -1.555 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -0.229 4.647 -1.452 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -0.589 4.728 -3.165 1.00 0.00 H new ATOM 0 HG2 ARG A 58 1.519 6.413 -1.748 1.00 0.00 H new ATOM 0 HG3 ARG A 58 1.849 4.957 -2.664 1.00 0.00 H new ATOM 0 HD2 ARG A 58 0.938 6.022 -4.718 1.00 0.00 H new ATOM 0 HD3 ARG A 58 0.555 7.471 -3.809 1.00 0.00 H new ATOM 0 HE ARG A 58 3.335 6.873 -3.449 1.00 0.00 H new ATOM 0 HH11 ARG A 58 1.114 7.893 -6.013 1.00 0.00 H new ATOM 0 HH12 ARG A 58 2.339 8.856 -6.845 1.00 0.00 H new ATOM 0 HH21 ARG A 58 4.866 8.271 -4.495 1.00 0.00 H new ATOM 0 HH22 ARG A 58 4.414 9.065 -6.007 1.00 0.00 H new ATOM 806 N VAL A 59 -2.066 8.352 -3.400 1.00 0.00 N ATOM 807 CA VAL A 59 -2.655 8.951 -4.598 1.00 0.00 C ATOM 808 C VAL A 59 -1.641 8.858 -5.748 1.00 0.00 C ATOM 809 O VAL A 59 -0.436 8.890 -5.484 1.00 0.00 O ATOM 810 CB VAL A 59 -3.169 10.383 -4.343 1.00 0.00 C ATOM 811 CG1 VAL A 59 -4.228 10.387 -3.233 1.00 0.00 C ATOM 812 CG2 VAL A 59 -2.076 11.404 -4.003 1.00 0.00 C ATOM 0 H VAL A 59 -1.835 9.012 -2.658 1.00 0.00 H new ATOM 0 HA VAL A 59 -3.545 8.392 -4.885 1.00 0.00 H new ATOM 0 HB VAL A 59 -3.602 10.699 -5.292 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -4.578 11.406 -3.068 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -5.068 9.758 -3.529 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -3.792 10.000 -2.312 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -2.529 12.382 -3.840 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -1.554 11.091 -3.099 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -1.367 11.466 -4.828 1.00 0.00 H new ATOM 822 N PRO A 60 -2.064 8.705 -7.013 1.00 0.00 N ATOM 823 CA PRO A 60 -1.159 8.371 -8.107 1.00 0.00 C ATOM 824 C PRO A 60 -0.350 9.581 -8.604 1.00 0.00 C ATOM 825 O PRO A 60 -0.439 9.957 -9.770 1.00 0.00 O ATOM 826 CB PRO A 60 -2.065 7.761 -9.185 1.00 0.00 C ATOM 827 CG PRO A 60 -3.386 8.498 -8.973 1.00 0.00 C ATOM 828 CD PRO A 60 -3.448 8.622 -7.451 1.00 0.00 C ATOM 0 HA PRO A 60 -0.384 7.671 -7.795 1.00 0.00 H new ATOM 0 HB2 PRO A 60 -1.667 7.923 -10.187 1.00 0.00 H new ATOM 0 HB3 PRO A 60 -2.177 6.684 -9.057 1.00 0.00 H new ATOM 0 HG2 PRO A 60 -3.391 9.473 -9.461 1.00 0.00 H new ATOM 0 HG3 PRO A 60 -4.233 7.938 -9.370 1.00 0.00 H new ATOM 0 HD2 PRO A 60 -4.008 9.508 -7.152 1.00 0.00 H new ATOM 0 HD3 PRO A 60 -3.950 7.762 -7.007 1.00 0.00 H new ATOM 833 N GLY A 61 0.488 10.169 -7.741 1.00 0.00 N ATOM 834 CA GLY A 61 1.455 11.180 -8.147 1.00 0.00 C ATOM 835 C GLY A 61 2.592 11.318 -7.129 1.00 0.00 C ATOM 836 O GLY A 61 3.406 10.401 -6.979 1.00 0.00 O ATOM 0 H GLY A 61 0.510 9.953 -6.744 1.00 0.00 H new ATOM 0 HA2 GLY A 61 1.868 10.918 -9.121 1.00 0.00 H new ATOM 0 HA3 GLY A 61 0.951 12.140 -8.262 1.00 0.00 H new ATOM 840 N LYS A 62 2.630 12.464 -6.445 1.00 0.00 N ATOM 841 CA LYS A 62 3.703 12.928 -5.569 1.00 0.00 C ATOM 842 C LYS A 62 3.991 11.956 -4.410 1.00 0.00 C ATOM 843 O LYS A 62 3.198 11.064 -4.126 1.00 0.00 O ATOM 844 CB LYS A 62 3.275 14.323 -5.068 1.00 0.00 C ATOM 845 CG LYS A 62 4.291 15.135 -4.253 1.00 0.00 C ATOM 846 CD LYS A 62 5.509 15.571 -5.080 1.00 0.00 C ATOM 847 CE LYS A 62 6.574 16.284 -4.230 1.00 0.00 C ATOM 848 NZ LYS A 62 6.036 17.435 -3.476 1.00 0.00 N ATOM 0 H LYS A 62 1.862 13.134 -6.493 1.00 0.00 H new ATOM 0 HA LYS A 62 4.645 12.979 -6.115 1.00 0.00 H new ATOM 0 HB2 LYS A 62 2.991 14.918 -5.936 1.00 0.00 H new ATOM 0 HB3 LYS A 62 2.379 14.200 -4.459 1.00 0.00 H new ATOM 0 HG2 LYS A 62 3.799 16.019 -3.846 1.00 0.00 H new ATOM 0 HG3 LYS A 62 4.628 14.539 -3.405 1.00 0.00 H new ATOM 0 HD2 LYS A 62 5.954 14.696 -5.555 1.00 0.00 H new ATOM 0 HD3 LYS A 62 5.182 16.236 -5.879 1.00 0.00 H new ATOM 0 HE2 LYS A 62 7.010 15.571 -3.531 1.00 0.00 H new ATOM 0 HE3 LYS A 62 7.379 16.627 -4.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 6.820 17.965 -3.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 5.510 18.058 -4.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 5.398 17.093 -2.729 1.00 0.00 H new ATOM 858 N CYS A 63 5.128 12.142 -3.733 1.00 0.00 N ATOM 859 CA CYS A 63 5.505 11.511 -2.468 1.00 0.00 C ATOM 860 C CYS A 63 6.508 12.466 -1.811 1.00 0.00 C ATOM 861 O CYS A 63 7.199 13.185 -2.534 1.00 0.00 O ATOM 862 CB CYS A 63 6.121 10.125 -2.736 1.00 0.00 C ATOM 863 SG CYS A 63 7.610 9.641 -1.812 1.00 0.00 S ATOM 0 H CYS A 63 5.851 12.775 -4.075 1.00 0.00 H new ATOM 0 HA CYS A 63 4.650 11.345 -1.813 1.00 0.00 H new ATOM 0 HB2 CYS A 63 5.352 9.378 -2.540 1.00 0.00 H new ATOM 0 HB3 CYS A 63 6.358 10.068 -3.798 1.00 0.00 H new ATOM 867 N HIS A 64 6.532 12.553 -0.476 1.00 0.00 N ATOM 868 CA HIS A 64 7.475 13.363 0.291 1.00 0.00 C ATOM 869 C HIS A 64 8.217 12.432 1.244 1.00 0.00 C ATOM 870 O HIS A 64 7.567 11.753 2.038 1.00 0.00 O ATOM 871 CB HIS A 64 6.741 14.440 1.108 1.00 0.00 C ATOM 872 CG HIS A 64 6.110 15.564 0.326 1.00 0.00 C ATOM 873 ND1 HIS A 64 6.154 16.895 0.675 1.00 0.00 N ATOM 874 CD2 HIS A 64 5.260 15.452 -0.741 1.00 0.00 C ATOM 875 CE1 HIS A 64 5.376 17.568 -0.189 1.00 0.00 C ATOM 876 NE2 HIS A 64 4.845 16.739 -1.105 1.00 0.00 N ATOM 0 H HIS A 64 5.874 12.045 0.115 1.00 0.00 H new ATOM 0 HA HIS A 64 8.162 13.865 -0.390 1.00 0.00 H new ATOM 0 HB2 HIS A 64 5.962 13.952 1.693 1.00 0.00 H new ATOM 0 HB3 HIS A 64 7.448 14.872 1.816 1.00 0.00 H new ATOM 0 HD1 HIS A 64 6.682 17.297 1.450 1.00 0.00 H new ATOM 0 HD2 HIS A 64 4.961 14.531 -1.219 1.00 0.00 H new ATOM 0 HE1 HIS A 64 5.200 18.633 -0.153 1.00 0.00 H new TER 883 HIS A 64