USER MOD reduce.3.24.130724 H: found=0, std=0, add=429, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 429 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 25 TYR OH : rot 79:sc= -3.33! USER MOD Set 1.2: A 49 LYS NZ :NH3+ -147:sc= -2.38! (180deg=-4.28!) USER MOD Single : A 1 GLY N :NH3+ -177:sc= 0 (180deg=-0.011) USER MOD Single : A 2 SER OG : rot 29:sc= 0.855 USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 TYR OH : rot -15:sc= -4.39! USER MOD Single : A 16 LYS NZ :NH3+ -106:sc= 1.19 (180deg=-0.578) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 167:sc= -0.0108 (180deg=-0.215) USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HD1:sc= 0 X(o=0,f=-0.0049) USER MOD Single : A 51 TYR OH : rot -49:sc= 0.0545 USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -20.131 3.008 10.466 1.00 8.06 N ATOM 2 CA GLY A 1 -19.656 4.254 11.130 1.00 7.57 C ATOM 3 C GLY A 1 -19.844 5.482 10.263 1.00 6.85 C ATOM 4 O GLY A 1 -20.252 6.536 10.748 1.00 7.15 O ATOM 0 H1 GLY A 1 -20.027 2.205 11.119 1.00 8.06 H new ATOM 0 H2 GLY A 1 -21.132 3.114 10.204 1.00 8.06 H new ATOM 0 H3 GLY A 1 -19.566 2.833 9.611 1.00 8.06 H new ATOM 0 HA2 GLY A 1 -20.194 4.390 12.068 1.00 7.57 H new ATOM 0 HA3 GLY A 1 -18.600 4.148 11.381 1.00 7.57 H new ATOM 10 N SER A 2 -19.540 5.348 8.976 1.00 6.18 N ATOM 11 CA SER A 2 -19.675 6.458 8.040 1.00 5.72 C ATOM 12 C SER A 2 -19.281 6.031 6.628 1.00 4.72 C ATOM 13 O SER A 2 -18.415 5.175 6.447 1.00 4.80 O ATOM 14 CB SER A 2 -18.811 7.639 8.487 1.00 6.23 C ATOM 15 OG SER A 2 -17.443 7.274 8.552 1.00 6.61 O ATOM 0 H SER A 2 -19.199 4.482 8.558 1.00 6.18 H new ATOM 0 HA SER A 2 -20.721 6.765 8.029 1.00 5.72 H new ATOM 0 HB2 SER A 2 -18.937 8.469 7.792 1.00 6.23 H new ATOM 0 HB3 SER A 2 -19.144 7.988 9.464 1.00 6.23 H new ATOM 0 HG SER A 2 -17.262 6.566 7.899 1.00 6.61 H new ATOM 21 N GLN A 3 -19.925 6.630 5.632 1.00 4.14 N ATOM 22 CA GLN A 3 -19.641 6.309 4.238 1.00 3.35 C ATOM 23 C GLN A 3 -20.483 7.168 3.301 1.00 2.59 C ATOM 24 O GLN A 3 -21.712 7.096 3.319 1.00 2.90 O ATOM 25 CB GLN A 3 -19.916 4.826 3.976 1.00 3.86 C ATOM 26 CG GLN A 3 -21.332 4.397 4.326 1.00 4.58 C ATOM 27 CD GLN A 3 -21.578 2.926 4.056 1.00 5.22 C ATOM 28 OE1 GLN A 3 -20.914 2.058 4.624 1.00 5.66 O ATOM 29 NE2 GLN A 3 -22.538 2.637 3.184 1.00 5.68 N ATOM 0 H GLN A 3 -20.646 7.339 5.764 1.00 4.14 H new ATOM 0 HA GLN A 3 -18.589 6.519 4.045 1.00 3.35 H new ATOM 0 HB2 GLN A 3 -19.730 4.611 2.924 1.00 3.86 H new ATOM 0 HB3 GLN A 3 -19.211 4.227 4.553 1.00 3.86 H new ATOM 0 HG2 GLN A 3 -21.521 4.606 5.379 1.00 4.58 H new ATOM 0 HG3 GLN A 3 -22.041 4.992 3.750 1.00 4.58 H new ATOM 0 HE21 GLN A 3 -23.064 3.388 2.737 1.00 5.68 H new ATOM 0 HE22 GLN A 3 -22.749 1.664 2.962 1.00 5.68 H new ATOM 38 N VAL A 4 -19.824 7.990 2.488 1.00 1.80 N ATOM 39 CA VAL A 4 -20.534 8.860 1.564 1.00 1.52 C ATOM 40 C VAL A 4 -21.494 8.091 0.633 1.00 1.35 C ATOM 41 O VAL A 4 -22.654 7.861 0.973 1.00 1.75 O ATOM 42 CB VAL A 4 -19.541 9.700 0.727 1.00 1.48 C ATOM 43 CG1 VAL A 4 -20.276 10.547 -0.305 1.00 2.08 C ATOM 44 CG2 VAL A 4 -18.707 10.582 1.639 1.00 1.97 C ATOM 0 H VAL A 4 -18.808 8.069 2.452 1.00 1.80 H new ATOM 0 HA VAL A 4 -21.144 9.525 2.176 1.00 1.52 H new ATOM 0 HB VAL A 4 -18.880 9.018 0.193 1.00 1.48 H new ATOM 0 HG11 VAL A 4 -19.554 11.128 -0.880 1.00 2.08 H new ATOM 0 HG12 VAL A 4 -20.836 9.897 -0.977 1.00 2.08 H new ATOM 0 HG13 VAL A 4 -20.964 11.223 0.203 1.00 2.08 H new ATOM 0 HG21 VAL A 4 -18.011 11.169 1.040 1.00 1.97 H new ATOM 0 HG22 VAL A 4 -19.362 11.252 2.196 1.00 1.97 H new ATOM 0 HG23 VAL A 4 -18.148 9.958 2.337 1.00 1.97 H new ATOM 54 N PHE A 5 -21.004 7.747 -0.566 1.00 1.32 N ATOM 55 CA PHE A 5 -21.799 7.072 -1.565 1.00 1.88 C ATOM 56 C PHE A 5 -22.234 5.709 -1.043 1.00 1.68 C ATOM 57 O PHE A 5 -22.366 5.514 0.166 1.00 1.78 O ATOM 58 CB PHE A 5 -20.975 6.945 -2.850 1.00 2.50 C ATOM 59 CG PHE A 5 -21.801 6.957 -4.106 1.00 2.99 C ATOM 60 CD1 PHE A 5 -22.801 7.901 -4.282 1.00 3.34 C ATOM 61 CD2 PHE A 5 -21.579 6.027 -5.107 1.00 3.37 C ATOM 62 CE1 PHE A 5 -23.565 7.913 -5.435 1.00 4.01 C ATOM 63 CE2 PHE A 5 -22.338 6.034 -6.262 1.00 3.96 C ATOM 64 CZ PHE A 5 -23.325 6.982 -6.431 1.00 4.27 C ATOM 0 H PHE A 5 -20.045 7.935 -0.857 1.00 1.32 H new ATOM 0 HA PHE A 5 -22.700 7.645 -1.785 1.00 1.88 H new ATOM 0 HB2 PHE A 5 -20.256 7.763 -2.892 1.00 2.50 H new ATOM 0 HB3 PHE A 5 -20.402 6.019 -2.812 1.00 2.50 H new ATOM 0 HD1 PHE A 5 -22.985 8.634 -3.511 1.00 3.34 H new ATOM 0 HD2 PHE A 5 -20.803 5.286 -4.984 1.00 3.37 H new ATOM 0 HE1 PHE A 5 -24.347 8.647 -5.558 1.00 4.01 H new ATOM 0 HE2 PHE A 5 -22.158 5.298 -7.031 1.00 3.96 H new ATOM 0 HZ PHE A 5 -23.910 6.998 -7.339 1.00 4.27 H new ATOM 74 N GLU A 6 -22.413 4.753 -1.945 1.00 1.60 N ATOM 75 CA GLU A 6 -22.775 3.410 -1.550 1.00 1.52 C ATOM 76 C GLU A 6 -21.647 2.841 -0.704 1.00 1.24 C ATOM 77 O GLU A 6 -21.870 2.187 0.313 1.00 1.24 O ATOM 78 CB GLU A 6 -23.009 2.566 -2.789 1.00 1.66 C ATOM 79 CG GLU A 6 -21.781 2.429 -3.667 1.00 2.10 C ATOM 80 CD GLU A 6 -21.993 1.480 -4.829 1.00 2.44 C ATOM 81 OE1 GLU A 6 -22.891 1.745 -5.655 1.00 2.75 O ATOM 82 OE2 GLU A 6 -21.260 0.471 -4.915 1.00 2.84 O ATOM 0 H GLU A 6 -22.312 4.888 -2.951 1.00 1.60 H new ATOM 0 HA GLU A 6 -23.695 3.412 -0.965 1.00 1.52 H new ATOM 0 HB2 GLU A 6 -23.342 1.573 -2.485 1.00 1.66 H new ATOM 0 HB3 GLU A 6 -23.816 3.008 -3.373 1.00 1.66 H new ATOM 0 HG2 GLU A 6 -21.503 3.410 -4.051 1.00 2.10 H new ATOM 0 HG3 GLU A 6 -20.946 2.075 -3.063 1.00 2.10 H new ATOM 89 N TYR A 7 -20.429 3.153 -1.129 1.00 1.11 N ATOM 90 CA TYR A 7 -19.227 2.752 -0.433 1.00 0.94 C ATOM 91 C TYR A 7 -19.235 1.260 -0.091 1.00 0.89 C ATOM 92 O TYR A 7 -18.656 0.836 0.910 1.00 1.24 O ATOM 93 CB TYR A 7 -19.111 3.616 0.816 1.00 1.04 C ATOM 94 CG TYR A 7 -17.713 3.772 1.348 1.00 0.98 C ATOM 95 CD1 TYR A 7 -16.729 2.852 1.013 1.00 0.85 C ATOM 96 CD2 TYR A 7 -17.368 4.842 2.154 1.00 1.26 C ATOM 97 CE1 TYR A 7 -15.434 3.001 1.458 1.00 1.02 C ATOM 98 CE2 TYR A 7 -16.074 4.992 2.610 1.00 1.37 C ATOM 99 CZ TYR A 7 -15.164 4.046 2.402 1.00 1.27 C ATOM 100 OH TYR A 7 -13.816 4.237 2.687 1.00 1.49 O ATOM 0 H TYR A 7 -20.253 3.696 -1.974 1.00 1.11 H new ATOM 0 HA TYR A 7 -18.359 2.901 -1.075 1.00 0.94 H new ATOM 0 HB2 TYR A 7 -19.513 4.605 0.595 1.00 1.04 H new ATOM 0 HB3 TYR A 7 -19.736 3.185 1.598 1.00 1.04 H new ATOM 0 HD1 TYR A 7 -16.983 2.005 0.393 1.00 0.85 H new ATOM 0 HD2 TYR A 7 -18.119 5.568 2.429 1.00 1.26 H new ATOM 0 HE1 TYR A 7 -14.646 2.351 1.107 1.00 1.02 H new ATOM 0 HE2 TYR A 7 -15.797 5.890 3.143 1.00 1.37 H new ATOM 0 HH TYR A 7 -13.302 3.464 2.372 1.00 1.49 H new ATOM 110 N ALA A 8 -19.881 0.468 -0.937 1.00 0.77 N ATOM 111 CA ALA A 8 -19.954 -0.973 -0.753 1.00 0.72 C ATOM 112 C ALA A 8 -19.268 -1.642 -1.933 1.00 0.62 C ATOM 113 O ALA A 8 -19.839 -2.513 -2.588 1.00 0.69 O ATOM 114 CB ALA A 8 -21.399 -1.433 -0.626 1.00 0.89 C ATOM 0 H ALA A 8 -20.367 0.807 -1.767 1.00 0.77 H new ATOM 0 HA ALA A 8 -19.449 -1.253 0.171 1.00 0.72 H new ATOM 0 HB1 ALA A 8 -21.426 -2.514 -0.489 1.00 0.89 H new ATOM 0 HB2 ALA A 8 -21.861 -0.947 0.233 1.00 0.89 H new ATOM 0 HB3 ALA A 8 -21.946 -1.168 -1.531 1.00 0.89 H new ATOM 120 N GLU A 9 -18.055 -1.186 -2.234 1.00 0.57 N ATOM 121 CA GLU A 9 -17.308 -1.685 -3.366 1.00 0.59 C ATOM 122 C GLU A 9 -17.339 -3.201 -3.415 1.00 0.51 C ATOM 123 O GLU A 9 -17.592 -3.799 -4.460 1.00 0.56 O ATOM 124 CB GLU A 9 -15.845 -1.226 -3.345 1.00 0.71 C ATOM 125 CG GLU A 9 -15.469 -0.181 -2.329 1.00 0.64 C ATOM 126 CD GLU A 9 -16.165 1.159 -2.528 1.00 0.75 C ATOM 127 OE1 GLU A 9 -17.412 1.192 -2.451 1.00 1.28 O ATOM 128 OE2 GLU A 9 -15.472 2.171 -2.760 1.00 1.19 O ATOM 0 H GLU A 9 -17.572 -0.465 -1.699 1.00 0.57 H new ATOM 0 HA GLU A 9 -17.791 -1.274 -4.252 1.00 0.59 H new ATOM 0 HB2 GLU A 9 -15.218 -2.102 -3.177 1.00 0.71 H new ATOM 0 HB3 GLU A 9 -15.597 -0.841 -4.334 1.00 0.71 H new ATOM 0 HG2 GLU A 9 -15.705 -0.556 -1.333 1.00 0.64 H new ATOM 0 HG3 GLU A 9 -14.391 -0.027 -2.364 1.00 0.64 H new ATOM 135 N VAL A 10 -17.064 -3.810 -2.269 1.00 0.43 N ATOM 136 CA VAL A 10 -17.037 -5.260 -2.146 1.00 0.42 C ATOM 137 C VAL A 10 -16.289 -5.878 -3.312 1.00 0.46 C ATOM 138 O VAL A 10 -16.648 -6.939 -3.817 1.00 0.53 O ATOM 139 CB VAL A 10 -18.459 -5.802 -2.077 1.00 0.52 C ATOM 140 CG1 VAL A 10 -19.189 -5.645 -3.405 1.00 0.94 C ATOM 141 CG2 VAL A 10 -18.475 -7.246 -1.602 1.00 1.06 C ATOM 0 H VAL A 10 -16.854 -3.315 -1.402 1.00 0.43 H new ATOM 0 HA VAL A 10 -16.515 -5.525 -1.227 1.00 0.42 H new ATOM 0 HB VAL A 10 -18.999 -5.205 -1.342 1.00 0.52 H new ATOM 0 HG11 VAL A 10 -20.199 -6.044 -3.314 1.00 0.94 H new ATOM 0 HG12 VAL A 10 -19.238 -4.589 -3.671 1.00 0.94 H new ATOM 0 HG13 VAL A 10 -18.653 -6.190 -4.182 1.00 0.94 H new ATOM 0 HG21 VAL A 10 -19.504 -7.605 -1.563 1.00 1.06 H new ATOM 0 HG22 VAL A 10 -17.901 -7.863 -2.294 1.00 1.06 H new ATOM 0 HG23 VAL A 10 -18.032 -7.307 -0.608 1.00 1.06 H new ATOM 151 N ASP A 11 -15.253 -5.167 -3.719 1.00 0.45 N ATOM 152 CA ASP A 11 -14.394 -5.562 -4.848 1.00 0.53 C ATOM 153 C ASP A 11 -13.586 -4.370 -5.406 1.00 0.54 C ATOM 154 O ASP A 11 -12.589 -4.566 -6.100 1.00 0.68 O ATOM 155 CB ASP A 11 -15.226 -6.198 -5.980 1.00 0.64 C ATOM 156 CG ASP A 11 -14.426 -6.437 -7.250 1.00 1.20 C ATOM 157 OD1 ASP A 11 -13.978 -5.447 -7.866 1.00 1.94 O ATOM 158 OD2 ASP A 11 -14.249 -7.615 -7.627 1.00 1.69 O ATOM 0 H ASP A 11 -14.972 -4.290 -3.279 1.00 0.45 H new ATOM 0 HA ASP A 11 -13.690 -6.299 -4.462 1.00 0.53 H new ATOM 0 HB2 ASP A 11 -15.635 -7.147 -5.632 1.00 0.64 H new ATOM 0 HB3 ASP A 11 -16.072 -5.550 -6.208 1.00 0.64 H new ATOM 163 N GLU A 12 -14.039 -3.139 -5.145 1.00 0.49 N ATOM 164 CA GLU A 12 -13.358 -1.944 -5.678 1.00 0.54 C ATOM 165 C GLU A 12 -12.950 -0.962 -4.579 1.00 0.50 C ATOM 166 O GLU A 12 -13.625 0.034 -4.359 1.00 0.60 O ATOM 167 CB GLU A 12 -14.270 -1.229 -6.662 1.00 0.64 C ATOM 168 CG GLU A 12 -14.821 -2.129 -7.755 1.00 1.27 C ATOM 169 CD GLU A 12 -15.724 -1.389 -8.721 1.00 1.74 C ATOM 170 OE1 GLU A 12 -16.750 -0.839 -8.272 1.00 2.23 O ATOM 171 OE2 GLU A 12 -15.404 -1.358 -9.928 1.00 2.26 O ATOM 0 H GLU A 12 -14.862 -2.940 -4.577 1.00 0.49 H new ATOM 0 HA GLU A 12 -12.450 -2.289 -6.172 1.00 0.54 H new ATOM 0 HB2 GLU A 12 -15.103 -0.786 -6.115 1.00 0.64 H new ATOM 0 HB3 GLU A 12 -13.719 -0.409 -7.123 1.00 0.64 H new ATOM 0 HG2 GLU A 12 -13.992 -2.573 -8.306 1.00 1.27 H new ATOM 0 HG3 GLU A 12 -15.377 -2.949 -7.300 1.00 1.27 H new ATOM 178 N ILE A 13 -11.829 -1.266 -3.930 1.00 0.42 N ATOM 179 CA ILE A 13 -11.238 -0.467 -2.841 1.00 0.38 C ATOM 180 C ILE A 13 -12.209 0.436 -2.106 1.00 0.39 C ATOM 181 O ILE A 13 -12.780 1.374 -2.662 1.00 0.52 O ATOM 182 CB ILE A 13 -10.084 0.405 -3.343 1.00 0.48 C ATOM 183 CG1 ILE A 13 -10.516 1.199 -4.579 1.00 1.00 C ATOM 184 CG2 ILE A 13 -8.862 -0.448 -3.646 1.00 0.95 C ATOM 185 CD1 ILE A 13 -10.659 0.357 -5.829 1.00 1.56 C ATOM 0 H ILE A 13 -11.284 -2.100 -4.149 1.00 0.42 H new ATOM 0 HA ILE A 13 -10.890 -1.222 -2.136 1.00 0.38 H new ATOM 0 HB ILE A 13 -9.815 1.112 -2.559 1.00 0.48 H new ATOM 0 HG12 ILE A 13 -11.468 1.687 -4.371 1.00 1.00 H new ATOM 0 HG13 ILE A 13 -9.787 1.988 -4.765 1.00 1.00 H new ATOM 0 HG21 ILE A 13 -8.052 0.189 -4.002 1.00 0.95 H new ATOM 0 HG22 ILE A 13 -8.546 -0.965 -2.740 1.00 0.95 H new ATOM 0 HG23 ILE A 13 -9.111 -1.181 -4.414 1.00 0.95 H new ATOM 0 HD11 ILE A 13 -10.967 0.990 -6.661 1.00 1.56 H new ATOM 0 HD12 ILE A 13 -9.703 -0.111 -6.064 1.00 1.56 H new ATOM 0 HD13 ILE A 13 -11.410 -0.416 -5.663 1.00 1.56 H new ATOM 197 N VAL A 14 -12.344 0.164 -0.823 1.00 0.33 N ATOM 198 CA VAL A 14 -13.197 0.927 0.046 1.00 0.37 C ATOM 199 C VAL A 14 -12.367 1.942 0.818 1.00 0.37 C ATOM 200 O VAL A 14 -12.817 3.054 1.081 1.00 0.48 O ATOM 201 CB VAL A 14 -13.985 -0.017 1.033 1.00 0.38 C ATOM 202 CG1 VAL A 14 -13.671 0.245 2.509 1.00 0.44 C ATOM 203 CG2 VAL A 14 -15.481 0.099 0.817 1.00 0.51 C ATOM 0 H VAL A 14 -11.857 -0.601 -0.357 1.00 0.33 H new ATOM 0 HA VAL A 14 -13.931 1.458 -0.561 1.00 0.37 H new ATOM 0 HB VAL A 14 -13.648 -1.027 0.800 1.00 0.38 H new ATOM 0 HG11 VAL A 14 -14.248 -0.440 3.131 1.00 0.44 H new ATOM 0 HG12 VAL A 14 -12.607 0.089 2.688 1.00 0.44 H new ATOM 0 HG13 VAL A 14 -13.934 1.272 2.760 1.00 0.44 H new ATOM 0 HG21 VAL A 14 -16.001 -0.562 1.510 1.00 0.51 H new ATOM 0 HG22 VAL A 14 -15.795 1.128 0.992 1.00 0.51 H new ATOM 0 HG23 VAL A 14 -15.724 -0.185 -0.207 1.00 0.51 H new ATOM 213 N GLU A 15 -11.167 1.549 1.225 1.00 0.28 N ATOM 214 CA GLU A 15 -10.367 2.463 2.026 1.00 0.30 C ATOM 215 C GLU A 15 -9.065 2.885 1.359 1.00 0.31 C ATOM 216 O GLU A 15 -8.905 2.769 0.144 1.00 0.56 O ATOM 217 CB GLU A 15 -10.083 1.859 3.398 1.00 0.33 C ATOM 218 CG GLU A 15 -10.364 2.840 4.526 1.00 0.77 C ATOM 219 CD GLU A 15 -9.964 2.302 5.886 1.00 1.01 C ATOM 220 OE1 GLU A 15 -8.767 2.000 6.077 1.00 1.44 O ATOM 221 OE2 GLU A 15 -10.847 2.183 6.760 1.00 1.34 O ATOM 0 H GLU A 15 -10.741 0.644 1.025 1.00 0.28 H new ATOM 0 HA GLU A 15 -10.963 3.369 2.134 1.00 0.30 H new ATOM 0 HB2 GLU A 15 -10.694 0.967 3.534 1.00 0.33 H new ATOM 0 HB3 GLU A 15 -9.041 1.542 3.445 1.00 0.33 H new ATOM 0 HG2 GLU A 15 -9.827 3.769 4.336 1.00 0.77 H new ATOM 0 HG3 GLU A 15 -11.427 3.082 4.534 1.00 0.77 H new ATOM 228 N LYS A 16 -8.149 3.413 2.178 1.00 0.26 N ATOM 229 CA LYS A 16 -6.871 3.901 1.692 1.00 0.29 C ATOM 230 C LYS A 16 -6.100 4.582 2.817 1.00 0.47 C ATOM 231 O LYS A 16 -6.721 5.060 3.763 1.00 0.82 O ATOM 232 CB LYS A 16 -7.127 4.944 0.616 1.00 0.45 C ATOM 233 CG LYS A 16 -7.994 6.096 1.100 1.00 0.89 C ATOM 234 CD LYS A 16 -7.161 7.248 1.640 1.00 1.44 C ATOM 235 CE LYS A 16 -7.956 8.100 2.613 1.00 2.23 C ATOM 236 NZ LYS A 16 -8.312 7.348 3.847 1.00 3.04 N ATOM 0 H LYS A 16 -8.278 3.510 3.185 1.00 0.26 H new ATOM 0 HA LYS A 16 -6.297 3.059 1.306 1.00 0.29 H new ATOM 0 HB2 LYS A 16 -6.173 5.337 0.264 1.00 0.45 H new ATOM 0 HB3 LYS A 16 -7.609 4.467 -0.237 1.00 0.45 H new ATOM 0 HG2 LYS A 16 -8.616 6.452 0.278 1.00 0.89 H new ATOM 0 HG3 LYS A 16 -8.668 5.740 1.879 1.00 0.89 H new ATOM 0 HD2 LYS A 16 -6.275 6.855 2.138 1.00 1.44 H new ATOM 0 HD3 LYS A 16 -6.814 7.867 0.813 1.00 1.44 H new ATOM 0 HE2 LYS A 16 -7.375 8.983 2.881 1.00 2.23 H new ATOM 0 HE3 LYS A 16 -8.866 8.452 2.127 1.00 2.23 H new ATOM 0 HZ1 LYS A 16 -9.323 7.106 3.826 1.00 3.04 H new ATOM 0 HZ2 LYS A 16 -7.748 6.476 3.897 1.00 3.04 H new ATOM 0 HZ3 LYS A 16 -8.114 7.936 4.681 1.00 3.04 H new ATOM 250 N ARG A 17 -4.763 4.690 2.690 1.00 0.44 N ATOM 251 CA ARG A 17 -3.955 5.396 3.695 1.00 0.63 C ATOM 252 C ARG A 17 -2.496 4.984 3.609 1.00 1.08 C ATOM 253 O ARG A 17 -2.155 3.817 3.806 1.00 1.89 O ATOM 254 CB ARG A 17 -4.461 5.181 5.131 1.00 1.24 C ATOM 255 CG ARG A 17 -4.684 3.726 5.509 1.00 2.28 C ATOM 256 CD ARG A 17 -5.424 3.613 6.833 1.00 3.13 C ATOM 257 NE ARG A 17 -5.442 2.245 7.343 1.00 3.73 N ATOM 258 CZ ARG A 17 -4.365 1.617 7.806 1.00 4.40 C ATOM 259 NH1 ARG A 17 -3.186 2.223 7.797 1.00 4.67 N ATOM 260 NH2 ARG A 17 -4.467 0.383 8.276 1.00 5.19 N ATOM 0 H ARG A 17 -4.229 4.303 1.912 1.00 0.44 H new ATOM 0 HA ARG A 17 -4.053 6.457 3.465 1.00 0.63 H new ATOM 0 HB2 ARG A 17 -3.743 5.618 5.825 1.00 1.24 H new ATOM 0 HB3 ARG A 17 -5.398 5.724 5.258 1.00 1.24 H new ATOM 0 HG2 ARG A 17 -5.255 3.227 4.726 1.00 2.28 H new ATOM 0 HG3 ARG A 17 -3.724 3.214 5.580 1.00 2.28 H new ATOM 0 HD2 ARG A 17 -4.952 4.266 7.567 1.00 3.13 H new ATOM 0 HD3 ARG A 17 -6.448 3.964 6.706 1.00 3.13 H new ATOM 0 HE ARG A 17 -6.330 1.743 7.344 1.00 3.73 H new ATOM 0 HH11 ARG A 17 -3.104 3.173 7.434 1.00 4.67 H new ATOM 0 HH12 ARG A 17 -2.361 1.739 8.153 1.00 4.67 H new ATOM 0 HH21 ARG A 17 -5.372 -0.087 8.283 1.00 5.19 H new ATOM 0 HH22 ARG A 17 -3.640 -0.098 8.631 1.00 5.19 H new ATOM 274 N GLY A 18 -1.638 5.950 3.308 1.00 1.31 N ATOM 275 CA GLY A 18 -0.226 5.668 3.193 1.00 2.00 C ATOM 276 C GLY A 18 0.604 6.907 2.931 1.00 2.22 C ATOM 277 O GLY A 18 0.140 7.848 2.291 1.00 2.45 O ATOM 0 H GLY A 18 -1.897 6.922 3.142 1.00 1.31 H new ATOM 0 HA2 GLY A 18 0.120 5.193 4.111 1.00 2.00 H new ATOM 0 HA3 GLY A 18 -0.068 4.954 2.385 1.00 2.00 H new ATOM 281 N LYS A 19 1.840 6.903 3.420 1.00 2.48 N ATOM 282 CA LYS A 19 2.739 8.033 3.223 1.00 2.97 C ATOM 283 C LYS A 19 3.165 8.131 1.759 1.00 2.66 C ATOM 284 O LYS A 19 2.567 7.499 0.889 1.00 2.54 O ATOM 285 CB LYS A 19 3.966 7.889 4.128 1.00 3.46 C ATOM 286 CG LYS A 19 3.612 7.765 5.598 1.00 4.17 C ATOM 287 CD LYS A 19 2.803 8.963 6.071 1.00 4.98 C ATOM 288 CE LYS A 19 2.395 8.822 7.527 1.00 5.96 C ATOM 289 NZ LYS A 19 1.589 9.986 7.988 1.00 6.54 N ATOM 0 H LYS A 19 2.240 6.132 3.954 1.00 2.48 H new ATOM 0 HA LYS A 19 2.212 8.950 3.487 1.00 2.97 H new ATOM 0 HB2 LYS A 19 4.534 7.010 3.822 1.00 3.46 H new ATOM 0 HB3 LYS A 19 4.616 8.753 3.989 1.00 3.46 H new ATOM 0 HG2 LYS A 19 3.042 6.850 5.762 1.00 4.17 H new ATOM 0 HG3 LYS A 19 4.524 7.682 6.189 1.00 4.17 H new ATOM 0 HD2 LYS A 19 3.390 9.873 5.943 1.00 4.98 H new ATOM 0 HD3 LYS A 19 1.912 9.069 5.452 1.00 4.98 H new ATOM 0 HE2 LYS A 19 1.819 7.906 7.656 1.00 5.96 H new ATOM 0 HE3 LYS A 19 3.286 8.728 8.147 1.00 5.96 H new ATOM 0 HZ1 LYS A 19 1.329 9.855 8.986 1.00 6.54 H new ATOM 0 HZ2 LYS A 19 2.148 10.857 7.888 1.00 6.54 H new ATOM 0 HZ3 LYS A 19 0.726 10.061 7.412 1.00 6.54 H new ATOM 303 N GLY A 20 4.194 8.927 1.494 1.00 2.95 N ATOM 304 CA GLY A 20 4.675 9.093 0.135 1.00 3.08 C ATOM 305 C GLY A 20 5.272 7.826 -0.444 1.00 2.93 C ATOM 306 O GLY A 20 5.221 7.608 -1.653 1.00 3.38 O ATOM 0 H GLY A 20 4.705 9.461 2.197 1.00 2.95 H new ATOM 0 HA2 GLY A 20 3.851 9.421 -0.498 1.00 3.08 H new ATOM 0 HA3 GLY A 20 5.426 9.883 0.116 1.00 3.08 H new ATOM 310 N LYS A 21 5.857 6.997 0.414 1.00 2.71 N ATOM 311 CA LYS A 21 6.485 5.757 -0.036 1.00 2.99 C ATOM 312 C LYS A 21 5.904 4.536 0.672 1.00 2.67 C ATOM 313 O LYS A 21 6.644 3.646 1.089 1.00 3.19 O ATOM 314 CB LYS A 21 7.994 5.820 0.202 1.00 3.64 C ATOM 315 CG LYS A 21 8.683 6.959 -0.535 1.00 4.42 C ATOM 316 CD LYS A 21 10.159 7.041 -0.173 1.00 5.23 C ATOM 317 CE LYS A 21 10.355 7.324 1.309 1.00 5.87 C ATOM 318 NZ LYS A 21 11.796 7.445 1.666 1.00 6.40 N ATOM 0 H LYS A 21 5.910 7.159 1.420 1.00 2.71 H new ATOM 0 HA LYS A 21 6.282 5.654 -1.102 1.00 2.99 H new ATOM 0 HB2 LYS A 21 8.180 5.926 1.271 1.00 3.64 H new ATOM 0 HB3 LYS A 21 8.441 4.876 -0.108 1.00 3.64 H new ATOM 0 HG2 LYS A 21 8.578 6.815 -1.610 1.00 4.42 H new ATOM 0 HG3 LYS A 21 8.194 7.902 -0.290 1.00 4.42 H new ATOM 0 HD2 LYS A 21 10.651 6.104 -0.434 1.00 5.23 H new ATOM 0 HD3 LYS A 21 10.636 7.826 -0.760 1.00 5.23 H new ATOM 0 HE2 LYS A 21 9.837 8.246 1.574 1.00 5.87 H new ATOM 0 HE3 LYS A 21 9.902 6.524 1.894 1.00 5.87 H new ATOM 0 HZ1 LYS A 21 11.886 7.638 2.684 1.00 6.40 H new ATOM 0 HZ2 LYS A 21 12.286 6.557 1.437 1.00 6.40 H new ATOM 0 HZ3 LYS A 21 12.223 8.225 1.127 1.00 6.40 H new ATOM 332 N ASP A 22 4.581 4.491 0.787 1.00 2.05 N ATOM 333 CA ASP A 22 3.897 3.376 1.428 1.00 1.82 C ATOM 334 C ASP A 22 2.415 3.663 1.546 1.00 1.49 C ATOM 335 O ASP A 22 2.003 4.548 2.286 1.00 1.91 O ATOM 336 CB ASP A 22 4.487 3.093 2.813 1.00 2.35 C ATOM 337 CG ASP A 22 3.737 2.002 3.549 1.00 2.77 C ATOM 338 OD1 ASP A 22 3.678 0.868 3.030 1.00 3.28 O ATOM 339 OD2 ASP A 22 3.208 2.281 4.645 1.00 3.13 O ATOM 0 H ASP A 22 3.958 5.221 0.441 1.00 2.05 H new ATOM 0 HA ASP A 22 4.039 2.492 0.806 1.00 1.82 H new ATOM 0 HB2 ASP A 22 5.532 2.803 2.707 1.00 2.35 H new ATOM 0 HB3 ASP A 22 4.468 4.007 3.407 1.00 2.35 H new ATOM 344 N VAL A 23 1.631 2.903 0.792 1.00 0.98 N ATOM 345 CA VAL A 23 0.180 3.042 0.762 1.00 0.77 C ATOM 346 C VAL A 23 -0.444 1.783 0.194 1.00 0.57 C ATOM 347 O VAL A 23 0.234 0.964 -0.426 1.00 0.70 O ATOM 348 CB VAL A 23 -0.266 4.207 -0.134 1.00 0.90 C ATOM 349 CG1 VAL A 23 -1.635 4.708 0.284 1.00 1.50 C ATOM 350 CG2 VAL A 23 0.753 5.336 -0.150 1.00 1.54 C ATOM 0 H VAL A 23 1.986 2.168 0.180 1.00 0.98 H new ATOM 0 HA VAL A 23 -0.141 3.225 1.788 1.00 0.77 H new ATOM 0 HB VAL A 23 -0.335 3.829 -1.154 1.00 0.90 H new ATOM 0 HG11 VAL A 23 -1.933 5.533 -0.363 1.00 1.50 H new ATOM 0 HG12 VAL A 23 -2.360 3.899 0.198 1.00 1.50 H new ATOM 0 HG13 VAL A 23 -1.596 5.052 1.317 1.00 1.50 H new ATOM 0 HG21 VAL A 23 0.397 6.138 -0.796 1.00 1.54 H new ATOM 0 HG22 VAL A 23 0.889 5.718 0.862 1.00 1.54 H new ATOM 0 HG23 VAL A 23 1.705 4.962 -0.527 1.00 1.54 H new ATOM 360 N GLU A 24 -1.739 1.644 0.391 1.00 0.53 N ATOM 361 CA GLU A 24 -2.464 0.502 -0.114 1.00 0.45 C ATOM 362 C GLU A 24 -3.966 0.740 -0.050 1.00 0.44 C ATOM 363 O GLU A 24 -4.471 1.508 0.770 1.00 0.47 O ATOM 364 CB GLU A 24 -2.054 -0.801 0.598 1.00 0.66 C ATOM 365 CG GLU A 24 -1.057 -0.621 1.738 1.00 1.82 C ATOM 366 CD GLU A 24 -0.863 -1.885 2.551 1.00 2.49 C ATOM 367 OE1 GLU A 24 -1.858 -2.383 3.119 1.00 2.95 O ATOM 368 OE2 GLU A 24 0.282 -2.377 2.620 1.00 3.03 O ATOM 0 H GLU A 24 -2.313 2.315 0.902 1.00 0.53 H new ATOM 0 HA GLU A 24 -2.196 0.377 -1.163 1.00 0.45 H new ATOM 0 HB2 GLU A 24 -2.950 -1.281 0.990 1.00 0.66 H new ATOM 0 HB3 GLU A 24 -1.624 -1.481 -0.138 1.00 0.66 H new ATOM 0 HG2 GLU A 24 -0.097 -0.306 1.329 1.00 1.82 H new ATOM 0 HG3 GLU A 24 -1.402 0.178 2.394 1.00 1.82 H new ATOM 375 N TYR A 25 -4.649 0.100 -0.992 1.00 0.44 N ATOM 376 CA TYR A 25 -6.083 0.241 -1.145 1.00 0.46 C ATOM 377 C TYR A 25 -6.707 -1.107 -1.376 1.00 0.50 C ATOM 378 O TYR A 25 -6.246 -1.855 -2.214 1.00 0.76 O ATOM 379 CB TYR A 25 -6.365 1.185 -2.320 1.00 0.46 C ATOM 380 CG TYR A 25 -5.504 2.405 -2.238 1.00 0.41 C ATOM 381 CD1 TYR A 25 -4.141 2.320 -2.431 1.00 0.42 C ATOM 382 CD2 TYR A 25 -6.041 3.619 -1.903 1.00 0.48 C ATOM 383 CE1 TYR A 25 -3.332 3.413 -2.289 1.00 0.46 C ATOM 384 CE2 TYR A 25 -5.238 4.726 -1.774 1.00 0.56 C ATOM 385 CZ TYR A 25 -3.884 4.621 -1.961 1.00 0.49 C ATOM 386 OH TYR A 25 -3.080 5.726 -1.819 1.00 0.67 O ATOM 0 H TYR A 25 -4.219 -0.530 -1.669 1.00 0.44 H new ATOM 0 HA TYR A 25 -6.518 0.662 -0.239 1.00 0.46 H new ATOM 0 HB2 TYR A 25 -6.181 0.667 -3.261 1.00 0.46 H new ATOM 0 HB3 TYR A 25 -7.416 1.475 -2.316 1.00 0.46 H new ATOM 0 HD1 TYR A 25 -3.703 1.370 -2.700 1.00 0.42 H new ATOM 0 HD2 TYR A 25 -7.105 3.707 -1.739 1.00 0.48 H new ATOM 0 HE1 TYR A 25 -2.266 3.323 -2.435 1.00 0.46 H new ATOM 0 HE2 TYR A 25 -5.675 5.682 -1.525 1.00 0.56 H new ATOM 0 HH TYR A 25 -2.854 6.082 -2.704 1.00 0.67 H new ATOM 396 N LEU A 26 -7.727 -1.413 -0.573 1.00 0.29 N ATOM 397 CA LEU A 26 -8.438 -2.695 -0.606 1.00 0.30 C ATOM 398 C LEU A 26 -9.117 -2.907 0.747 1.00 0.25 C ATOM 399 O LEU A 26 -8.569 -3.569 1.615 1.00 0.35 O ATOM 400 CB LEU A 26 -7.455 -3.845 -0.848 1.00 0.43 C ATOM 401 CG LEU A 26 -7.555 -4.656 -2.142 1.00 0.86 C ATOM 402 CD1 LEU A 26 -8.833 -5.465 -2.190 1.00 1.45 C ATOM 403 CD2 LEU A 26 -7.415 -3.807 -3.385 1.00 1.65 C ATOM 0 H LEU A 26 -8.089 -0.768 0.130 1.00 0.29 H new ATOM 0 HA LEU A 26 -9.172 -2.679 -1.412 1.00 0.30 H new ATOM 0 HB2 LEU A 26 -6.448 -3.431 -0.798 1.00 0.43 H new ATOM 0 HB3 LEU A 26 -7.555 -4.542 -0.016 1.00 0.43 H new ATOM 0 HG LEU A 26 -6.709 -5.343 -2.132 1.00 0.86 H new ATOM 0 HD11 LEU A 26 -8.872 -6.029 -3.122 1.00 1.45 H new ATOM 0 HD12 LEU A 26 -8.858 -6.155 -1.347 1.00 1.45 H new ATOM 0 HD13 LEU A 26 -9.690 -4.794 -2.136 1.00 1.45 H new ATOM 0 HD21 LEU A 26 -7.495 -4.440 -4.269 1.00 1.65 H new ATOM 0 HD22 LEU A 26 -8.205 -3.056 -3.404 1.00 1.65 H new ATOM 0 HD23 LEU A 26 -6.444 -3.312 -3.380 1.00 1.65 H new ATOM 415 N VAL A 27 -10.290 -2.344 0.961 1.00 0.22 N ATOM 416 CA VAL A 27 -10.955 -2.515 2.242 1.00 0.23 C ATOM 417 C VAL A 27 -12.458 -2.718 2.043 1.00 0.22 C ATOM 418 O VAL A 27 -13.285 -2.330 2.861 1.00 0.33 O ATOM 419 CB VAL A 27 -10.620 -1.340 3.151 1.00 0.30 C ATOM 420 CG1 VAL A 27 -11.434 -1.349 4.440 1.00 0.39 C ATOM 421 CG2 VAL A 27 -9.136 -1.342 3.475 1.00 0.41 C ATOM 0 H VAL A 27 -10.795 -1.775 0.282 1.00 0.22 H new ATOM 0 HA VAL A 27 -10.592 -3.416 2.736 1.00 0.23 H new ATOM 0 HB VAL A 27 -10.881 -0.430 2.611 1.00 0.30 H new ATOM 0 HG11 VAL A 27 -11.156 -0.491 5.052 1.00 0.39 H new ATOM 0 HG12 VAL A 27 -12.496 -1.295 4.200 1.00 0.39 H new ATOM 0 HG13 VAL A 27 -11.232 -2.268 4.991 1.00 0.39 H new ATOM 0 HG21 VAL A 27 -8.904 -0.499 4.125 1.00 0.41 H new ATOM 0 HG22 VAL A 27 -8.875 -2.272 3.980 1.00 0.41 H new ATOM 0 HG23 VAL A 27 -8.562 -1.257 2.552 1.00 0.41 H new ATOM 431 N ARG A 28 -12.794 -3.329 0.907 1.00 0.17 N ATOM 432 CA ARG A 28 -14.183 -3.575 0.529 1.00 0.23 C ATOM 433 C ARG A 28 -14.598 -5.069 0.524 1.00 0.29 C ATOM 434 O ARG A 28 -15.218 -5.571 1.460 1.00 0.51 O ATOM 435 CB ARG A 28 -14.416 -2.966 -0.865 1.00 0.30 C ATOM 436 CG ARG A 28 -13.146 -2.614 -1.676 1.00 0.32 C ATOM 437 CD ARG A 28 -12.457 -3.851 -2.247 1.00 0.44 C ATOM 438 NE ARG A 28 -11.221 -3.619 -2.960 1.00 0.66 N ATOM 439 CZ ARG A 28 -10.829 -4.377 -3.980 1.00 0.88 C ATOM 440 NH1 ARG A 28 -11.378 -5.564 -4.167 1.00 0.60 N ATOM 441 NH2 ARG A 28 -9.846 -3.980 -4.769 1.00 1.56 N ATOM 0 H ARG A 28 -12.113 -3.666 0.226 1.00 0.17 H new ATOM 0 HA ARG A 28 -14.806 -3.107 1.291 1.00 0.23 H new ATOM 0 HB2 ARG A 28 -15.013 -3.666 -1.450 1.00 0.30 H new ATOM 0 HB3 ARG A 28 -15.010 -2.060 -0.748 1.00 0.30 H new ATOM 0 HG2 ARG A 28 -13.414 -1.942 -2.491 1.00 0.32 H new ATOM 0 HG3 ARG A 28 -12.447 -2.076 -1.036 1.00 0.32 H new ATOM 0 HD2 ARG A 28 -12.256 -4.541 -1.427 1.00 0.44 H new ATOM 0 HD3 ARG A 28 -13.153 -4.351 -2.921 1.00 0.44 H new ATOM 0 HE ARG A 28 -10.626 -2.843 -2.669 1.00 0.66 H new ATOM 0 HH11 ARG A 28 -12.101 -5.898 -3.530 1.00 0.60 H new ATOM 0 HH12 ARG A 28 -11.079 -6.147 -4.949 1.00 0.60 H new ATOM 0 HH21 ARG A 28 -9.383 -3.087 -4.597 1.00 1.56 H new ATOM 0 HH22 ARG A 28 -9.550 -4.566 -5.550 1.00 1.56 H new ATOM 455 N TRP A 29 -14.265 -5.727 -0.584 1.00 0.30 N ATOM 456 CA TRP A 29 -14.566 -7.104 -0.873 1.00 0.36 C ATOM 457 C TRP A 29 -14.778 -8.024 0.343 1.00 0.37 C ATOM 458 O TRP A 29 -15.867 -8.562 0.544 1.00 0.52 O ATOM 459 CB TRP A 29 -13.493 -7.665 -1.869 1.00 0.44 C ATOM 460 CG TRP A 29 -12.091 -7.970 -1.331 1.00 0.43 C ATOM 461 CD1 TRP A 29 -11.321 -9.068 -1.622 1.00 0.58 C ATOM 462 CD2 TRP A 29 -11.287 -7.168 -0.453 1.00 0.37 C ATOM 463 NE1 TRP A 29 -10.109 -8.996 -0.956 1.00 0.60 N ATOM 464 CE2 TRP A 29 -10.065 -7.838 -0.236 1.00 0.45 C ATOM 465 CE3 TRP A 29 -11.493 -5.963 0.179 1.00 0.42 C ATOM 466 CZ2 TRP A 29 -9.058 -7.309 0.592 1.00 0.45 C ATOM 467 CZ3 TRP A 29 -10.527 -5.453 0.980 1.00 0.47 C ATOM 468 CH2 TRP A 29 -9.319 -6.107 1.190 1.00 0.44 C ATOM 0 H TRP A 29 -13.749 -5.277 -1.340 1.00 0.30 H new ATOM 0 HA TRP A 29 -15.552 -7.106 -1.337 1.00 0.36 H new ATOM 0 HB2 TRP A 29 -13.890 -8.583 -2.302 1.00 0.44 H new ATOM 0 HB3 TRP A 29 -13.388 -6.948 -2.683 1.00 0.44 H new ATOM 0 HD1 TRP A 29 -11.618 -9.874 -2.277 1.00 0.58 H new ATOM 0 HE1 TRP A 29 -9.368 -9.696 -0.997 1.00 0.60 H new ATOM 0 HE3 TRP A 29 -12.420 -5.427 0.037 1.00 0.42 H new ATOM 0 HZ2 TRP A 29 -8.123 -7.827 0.748 1.00 0.45 H new ATOM 0 HZ3 TRP A 29 -10.701 -4.507 1.471 1.00 0.47 H new ATOM 0 HH2 TRP A 29 -8.576 -5.660 1.834 1.00 0.44 H new ATOM 479 N LYS A 30 -13.720 -8.247 1.091 1.00 0.35 N ATOM 480 CA LYS A 30 -13.747 -9.154 2.223 1.00 0.43 C ATOM 481 C LYS A 30 -13.794 -8.398 3.536 1.00 0.45 C ATOM 482 O LYS A 30 -14.575 -8.711 4.435 1.00 0.84 O ATOM 483 CB LYS A 30 -12.531 -10.083 2.189 1.00 0.52 C ATOM 484 CG LYS A 30 -12.496 -10.984 0.965 1.00 1.24 C ATOM 485 CD LYS A 30 -11.277 -11.892 0.969 1.00 1.88 C ATOM 486 CE LYS A 30 -11.277 -12.824 2.170 1.00 2.53 C ATOM 487 NZ LYS A 30 -12.485 -13.696 2.197 1.00 3.39 N ATOM 0 H LYS A 30 -12.814 -7.805 0.933 1.00 0.35 H new ATOM 0 HA LYS A 30 -14.654 -9.754 2.149 1.00 0.43 H new ATOM 0 HB2 LYS A 30 -11.622 -9.482 2.215 1.00 0.52 H new ATOM 0 HB3 LYS A 30 -12.530 -10.701 3.087 1.00 0.52 H new ATOM 0 HG2 LYS A 30 -13.401 -11.590 0.934 1.00 1.24 H new ATOM 0 HG3 LYS A 30 -12.491 -10.372 0.063 1.00 1.24 H new ATOM 0 HD2 LYS A 30 -11.258 -12.480 0.051 1.00 1.88 H new ATOM 0 HD3 LYS A 30 -10.371 -11.286 0.978 1.00 1.88 H new ATOM 0 HE2 LYS A 30 -10.381 -13.445 2.148 1.00 2.53 H new ATOM 0 HE3 LYS A 30 -11.234 -12.235 3.086 1.00 2.53 H new ATOM 0 HZ1 LYS A 30 -12.348 -14.458 2.892 1.00 3.39 H new ATOM 0 HZ2 LYS A 30 -13.316 -13.130 2.463 1.00 3.39 H new ATOM 0 HZ3 LYS A 30 -12.636 -14.110 1.255 1.00 3.39 H new ATOM 501 N ASP A 31 -12.904 -7.416 3.636 1.00 0.56 N ATOM 502 CA ASP A 31 -12.762 -6.601 4.831 1.00 0.58 C ATOM 503 C ASP A 31 -14.100 -6.253 5.469 1.00 0.89 C ATOM 504 O ASP A 31 -15.021 -5.760 4.818 1.00 1.45 O ATOM 505 CB ASP A 31 -11.984 -5.327 4.508 1.00 0.73 C ATOM 506 CG ASP A 31 -11.839 -4.421 5.716 1.00 1.49 C ATOM 507 OD1 ASP A 31 -12.876 -4.017 6.281 1.00 2.01 O ATOM 508 OD2 ASP A 31 -10.691 -4.111 6.092 1.00 2.14 O ATOM 0 H ASP A 31 -12.260 -7.164 2.886 1.00 0.56 H new ATOM 0 HA ASP A 31 -12.209 -7.195 5.559 1.00 0.58 H new ATOM 0 HB2 ASP A 31 -10.995 -5.592 4.135 1.00 0.73 H new ATOM 0 HB3 ASP A 31 -12.492 -4.786 3.709 1.00 0.73 H new ATOM 513 N GLY A 32 -14.168 -6.515 6.763 1.00 1.01 N ATOM 514 CA GLY A 32 -15.347 -6.243 7.556 1.00 1.34 C ATOM 515 C GLY A 32 -15.041 -6.488 9.014 1.00 1.55 C ATOM 516 O GLY A 32 -15.216 -5.612 9.861 1.00 1.78 O ATOM 0 H GLY A 32 -13.399 -6.925 7.293 1.00 1.01 H new ATOM 0 HA2 GLY A 32 -15.667 -5.211 7.409 1.00 1.34 H new ATOM 0 HA3 GLY A 32 -16.170 -6.881 7.234 1.00 1.34 H new ATOM 520 N GLY A 33 -14.530 -7.687 9.286 1.00 1.72 N ATOM 521 CA GLY A 33 -14.139 -8.049 10.630 1.00 2.06 C ATOM 522 C GLY A 33 -12.671 -7.741 10.854 1.00 1.90 C ATOM 523 O GLY A 33 -12.273 -7.260 11.916 1.00 2.08 O ATOM 0 H GLY A 33 -14.381 -8.417 8.589 1.00 1.72 H new ATOM 0 HA2 GLY A 33 -14.746 -7.503 11.352 1.00 2.06 H new ATOM 0 HA3 GLY A 33 -14.324 -9.110 10.796 1.00 2.06 H new ATOM 527 N ASP A 34 -11.871 -8.024 9.824 1.00 1.71 N ATOM 528 CA ASP A 34 -10.430 -7.791 9.861 1.00 1.59 C ATOM 529 C ASP A 34 -9.973 -7.073 8.590 1.00 1.24 C ATOM 530 O ASP A 34 -10.673 -7.078 7.578 1.00 1.42 O ATOM 531 CB ASP A 34 -9.679 -9.112 10.008 1.00 1.74 C ATOM 532 CG ASP A 34 -10.169 -9.931 11.187 1.00 2.18 C ATOM 533 OD1 ASP A 34 -11.360 -10.303 11.196 1.00 2.53 O ATOM 534 OD2 ASP A 34 -9.361 -10.199 12.101 1.00 2.74 O ATOM 0 H ASP A 34 -12.204 -8.420 8.945 1.00 1.71 H new ATOM 0 HA ASP A 34 -10.208 -7.161 10.722 1.00 1.59 H new ATOM 0 HB2 ASP A 34 -9.792 -9.694 9.093 1.00 1.74 H new ATOM 0 HB3 ASP A 34 -8.615 -8.910 10.128 1.00 1.74 H new ATOM 539 N CYS A 35 -8.801 -6.451 8.651 1.00 1.02 N ATOM 540 CA CYS A 35 -8.256 -5.723 7.508 1.00 0.90 C ATOM 541 C CYS A 35 -7.500 -6.651 6.551 1.00 0.76 C ATOM 542 O CYS A 35 -6.814 -7.576 6.985 1.00 0.96 O ATOM 543 CB CYS A 35 -7.329 -4.611 7.996 1.00 1.24 C ATOM 544 SG CYS A 35 -8.094 -3.472 9.174 1.00 1.85 S ATOM 0 H CYS A 35 -8.208 -6.436 9.481 1.00 1.02 H new ATOM 0 HA CYS A 35 -9.092 -5.290 6.959 1.00 0.90 H new ATOM 0 HB2 CYS A 35 -6.452 -5.062 8.461 1.00 1.24 H new ATOM 0 HB3 CYS A 35 -6.977 -4.043 7.135 1.00 1.24 H new ATOM 0 HG CYS A 35 -7.229 -2.569 9.529 1.00 1.85 H new ATOM 550 N GLU A 36 -7.629 -6.392 5.247 1.00 0.54 N ATOM 551 CA GLU A 36 -6.956 -7.199 4.228 1.00 0.50 C ATOM 552 C GLU A 36 -6.529 -6.342 3.042 1.00 0.41 C ATOM 553 O GLU A 36 -6.388 -6.844 1.928 1.00 0.54 O ATOM 554 CB GLU A 36 -7.880 -8.307 3.699 1.00 0.53 C ATOM 555 CG GLU A 36 -9.264 -8.356 4.330 1.00 0.65 C ATOM 556 CD GLU A 36 -9.993 -9.652 4.030 1.00 1.34 C ATOM 557 OE1 GLU A 36 -9.416 -10.509 3.328 1.00 2.09 O ATOM 558 OE2 GLU A 36 -11.141 -9.809 4.496 1.00 1.76 O ATOM 0 H GLU A 36 -8.194 -5.629 4.873 1.00 0.54 H new ATOM 0 HA GLU A 36 -6.081 -7.639 4.706 1.00 0.50 H new ATOM 0 HB2 GLU A 36 -7.994 -8.179 2.623 1.00 0.53 H new ATOM 0 HB3 GLU A 36 -7.393 -9.269 3.856 1.00 0.53 H new ATOM 0 HG2 GLU A 36 -9.172 -8.236 5.409 1.00 0.65 H new ATOM 0 HG3 GLU A 36 -9.856 -7.517 3.965 1.00 0.65 H new ATOM 565 N TRP A 37 -6.357 -5.052 3.267 1.00 0.43 N ATOM 566 CA TRP A 37 -5.988 -4.154 2.188 1.00 0.45 C ATOM 567 C TRP A 37 -4.556 -4.386 1.715 1.00 0.52 C ATOM 568 O TRP A 37 -3.609 -4.372 2.501 1.00 0.93 O ATOM 569 CB TRP A 37 -6.264 -2.710 2.587 1.00 0.82 C ATOM 570 CG TRP A 37 -5.175 -1.999 3.316 1.00 0.51 C ATOM 571 CD1 TRP A 37 -4.390 -1.026 2.800 1.00 0.78 C ATOM 572 CD2 TRP A 37 -4.764 -2.170 4.681 1.00 0.85 C ATOM 573 NE1 TRP A 37 -3.505 -0.576 3.749 1.00 1.38 N ATOM 574 CE2 TRP A 37 -3.715 -1.269 4.910 1.00 1.36 C ATOM 575 CE3 TRP A 37 -5.170 -2.994 5.728 1.00 1.05 C ATOM 576 CZ2 TRP A 37 -3.075 -1.174 6.140 1.00 1.88 C ATOM 577 CZ3 TRP A 37 -4.536 -2.900 6.947 1.00 1.44 C ATOM 578 CH2 TRP A 37 -3.496 -1.995 7.145 1.00 1.83 C ATOM 0 H TRP A 37 -6.466 -4.606 4.178 1.00 0.43 H new ATOM 0 HA TRP A 37 -6.614 -4.374 1.323 1.00 0.45 H new ATOM 0 HB2 TRP A 37 -6.495 -2.145 1.684 1.00 0.82 H new ATOM 0 HB3 TRP A 37 -7.158 -2.694 3.210 1.00 0.82 H new ATOM 0 HD1 TRP A 37 -4.450 -0.656 1.787 1.00 0.78 H new ATOM 0 HE1 TRP A 37 -2.806 0.154 3.611 1.00 1.38 H new ATOM 0 HE3 TRP A 37 -5.975 -3.700 5.585 1.00 1.05 H new ATOM 0 HZ2 TRP A 37 -2.269 -0.472 6.295 1.00 1.88 H new ATOM 0 HZ3 TRP A 37 -4.850 -3.537 7.761 1.00 1.44 H new ATOM 0 HH2 TRP A 37 -3.015 -1.942 8.110 1.00 1.83 H new ATOM 589 N VAL A 38 -4.432 -4.651 0.409 1.00 0.44 N ATOM 590 CA VAL A 38 -3.150 -4.950 -0.216 1.00 0.55 C ATOM 591 C VAL A 38 -2.459 -3.703 -0.787 1.00 0.56 C ATOM 592 O VAL A 38 -3.103 -2.681 -1.023 1.00 1.64 O ATOM 593 CB VAL A 38 -3.320 -5.973 -1.355 1.00 0.99 C ATOM 594 CG1 VAL A 38 -1.967 -6.467 -1.847 1.00 1.83 C ATOM 595 CG2 VAL A 38 -4.191 -7.136 -0.909 1.00 1.37 C ATOM 0 H VAL A 38 -5.220 -4.663 -0.239 1.00 0.44 H new ATOM 0 HA VAL A 38 -2.523 -5.360 0.576 1.00 0.55 H new ATOM 0 HB VAL A 38 -3.819 -5.475 -2.186 1.00 0.99 H new ATOM 0 HG11 VAL A 38 -2.113 -7.188 -2.651 1.00 1.83 H new ATOM 0 HG12 VAL A 38 -1.385 -5.624 -2.218 1.00 1.83 H new ATOM 0 HG13 VAL A 38 -1.433 -6.944 -1.025 1.00 1.83 H new ATOM 0 HG21 VAL A 38 -4.298 -7.846 -1.729 1.00 1.37 H new ATOM 0 HG22 VAL A 38 -3.727 -7.633 -0.057 1.00 1.37 H new ATOM 0 HG23 VAL A 38 -5.174 -6.764 -0.621 1.00 1.37 H new ATOM 605 N LYS A 39 -1.144 -3.827 -1.018 1.00 0.48 N ATOM 606 CA LYS A 39 -0.296 -2.756 -1.575 1.00 0.37 C ATOM 607 C LYS A 39 -1.065 -1.815 -2.497 1.00 0.42 C ATOM 608 O LYS A 39 -1.984 -2.229 -3.203 1.00 1.01 O ATOM 609 CB LYS A 39 0.882 -3.363 -2.340 1.00 0.93 C ATOM 610 CG LYS A 39 1.770 -4.255 -1.490 1.00 1.70 C ATOM 611 CD LYS A 39 2.407 -3.483 -0.348 1.00 2.26 C ATOM 612 CE LYS A 39 3.291 -4.381 0.503 1.00 2.93 C ATOM 613 NZ LYS A 39 3.913 -3.639 1.634 1.00 3.46 N ATOM 0 H LYS A 39 -0.629 -4.685 -0.821 1.00 0.48 H new ATOM 0 HA LYS A 39 0.063 -2.168 -0.730 1.00 0.37 H new ATOM 0 HB2 LYS A 39 0.498 -3.942 -3.180 1.00 0.93 H new ATOM 0 HB3 LYS A 39 1.486 -2.557 -2.758 1.00 0.93 H new ATOM 0 HG2 LYS A 39 1.181 -5.080 -1.089 1.00 1.70 H new ATOM 0 HG3 LYS A 39 2.549 -4.694 -2.113 1.00 1.70 H new ATOM 0 HD2 LYS A 39 3.000 -2.661 -0.749 1.00 2.26 H new ATOM 0 HD3 LYS A 39 1.628 -3.041 0.274 1.00 2.26 H new ATOM 0 HE2 LYS A 39 2.698 -5.208 0.894 1.00 2.93 H new ATOM 0 HE3 LYS A 39 4.073 -4.816 -0.120 1.00 2.93 H new ATOM 0 HZ1 LYS A 39 4.507 -4.287 2.189 1.00 3.46 H new ATOM 0 HZ2 LYS A 39 4.499 -2.865 1.261 1.00 3.46 H new ATOM 0 HZ3 LYS A 39 3.167 -3.246 2.243 1.00 3.46 H new ATOM 627 N GLY A 40 -0.682 -0.539 -2.470 1.00 0.34 N ATOM 628 CA GLY A 40 -1.344 0.456 -3.293 1.00 0.25 C ATOM 629 C GLY A 40 -0.738 0.581 -4.668 1.00 0.40 C ATOM 630 O GLY A 40 -1.445 0.532 -5.674 1.00 0.49 O ATOM 0 H GLY A 40 0.076 -0.178 -1.891 1.00 0.34 H new ATOM 0 HA2 GLY A 40 -2.398 0.197 -3.389 1.00 0.25 H new ATOM 0 HA3 GLY A 40 -1.298 1.423 -2.792 1.00 0.25 H new ATOM 634 N VAL A 41 0.584 0.744 -4.713 1.00 0.54 N ATOM 635 CA VAL A 41 1.303 0.876 -5.978 1.00 0.73 C ATOM 636 C VAL A 41 0.786 -0.148 -6.980 1.00 0.78 C ATOM 637 O VAL A 41 0.637 0.140 -8.167 1.00 0.95 O ATOM 638 CB VAL A 41 2.819 0.693 -5.779 1.00 0.90 C ATOM 639 CG1 VAL A 41 3.553 0.747 -7.111 1.00 1.46 C ATOM 640 CG2 VAL A 41 3.361 1.749 -4.826 1.00 1.53 C ATOM 0 H VAL A 41 1.179 0.788 -3.886 1.00 0.54 H new ATOM 0 HA VAL A 41 1.129 1.881 -6.362 1.00 0.73 H new ATOM 0 HB VAL A 41 2.988 -0.290 -5.340 1.00 0.90 H new ATOM 0 HG11 VAL A 41 4.622 0.615 -6.943 1.00 1.46 H new ATOM 0 HG12 VAL A 41 3.187 -0.048 -7.761 1.00 1.46 H new ATOM 0 HG13 VAL A 41 3.377 1.713 -7.585 1.00 1.46 H new ATOM 0 HG21 VAL A 41 4.434 1.606 -4.696 1.00 1.53 H new ATOM 0 HG22 VAL A 41 3.175 2.741 -5.238 1.00 1.53 H new ATOM 0 HG23 VAL A 41 2.863 1.658 -3.861 1.00 1.53 H new ATOM 650 N HIS A 42 0.474 -1.331 -6.468 1.00 0.68 N ATOM 651 CA HIS A 42 -0.075 -2.392 -7.285 1.00 0.76 C ATOM 652 C HIS A 42 -1.578 -2.189 -7.435 1.00 0.71 C ATOM 653 O HIS A 42 -2.142 -2.402 -8.511 1.00 0.84 O ATOM 654 CB HIS A 42 0.218 -3.759 -6.665 1.00 0.78 C ATOM 655 CG HIS A 42 1.679 -4.083 -6.598 1.00 1.62 C ATOM 656 ND1 HIS A 42 2.486 -4.149 -7.715 1.00 2.42 N ATOM 657 CD2 HIS A 42 2.479 -4.362 -5.540 1.00 2.23 C ATOM 658 CE1 HIS A 42 3.719 -4.456 -7.348 1.00 3.43 C ATOM 659 NE2 HIS A 42 3.740 -4.588 -6.034 1.00 3.33 N ATOM 0 H HIS A 42 0.594 -1.576 -5.485 1.00 0.68 H new ATOM 0 HA HIS A 42 0.394 -2.361 -8.269 1.00 0.76 H new ATOM 0 HB2 HIS A 42 -0.200 -3.790 -5.659 1.00 0.78 H new ATOM 0 HB3 HIS A 42 -0.291 -4.529 -7.245 1.00 0.78 H new ATOM 0 HD2 HIS A 42 2.180 -4.400 -4.503 1.00 2.23 H new ATOM 0 HE1 HIS A 42 4.564 -4.578 -8.009 1.00 3.43 H new ATOM 0 HE2 HIS A 42 4.561 -4.821 -5.476 1.00 3.33 H new ATOM 668 N VAL A 43 -2.220 -1.769 -6.346 1.00 0.57 N ATOM 669 CA VAL A 43 -3.657 -1.526 -6.353 1.00 0.58 C ATOM 670 C VAL A 43 -3.985 -0.067 -6.666 1.00 0.56 C ATOM 671 O VAL A 43 -4.813 0.545 -5.991 1.00 0.55 O ATOM 672 CB VAL A 43 -4.331 -1.916 -5.017 1.00 0.53 C ATOM 673 CG1 VAL A 43 -5.841 -1.777 -5.155 1.00 0.62 C ATOM 674 CG2 VAL A 43 -3.956 -3.337 -4.626 1.00 0.56 C ATOM 0 H VAL A 43 -1.766 -1.591 -5.450 1.00 0.57 H new ATOM 0 HA VAL A 43 -4.056 -2.163 -7.142 1.00 0.58 H new ATOM 0 HB VAL A 43 -3.982 -1.249 -4.229 1.00 0.53 H new ATOM 0 HG11 VAL A 43 -6.319 -2.051 -4.215 1.00 0.62 H new ATOM 0 HG12 VAL A 43 -6.090 -0.745 -5.401 1.00 0.62 H new ATOM 0 HG13 VAL A 43 -6.196 -2.435 -5.948 1.00 0.62 H new ATOM 0 HG21 VAL A 43 -4.439 -3.595 -3.683 1.00 0.56 H new ATOM 0 HG22 VAL A 43 -4.285 -4.027 -5.403 1.00 0.56 H new ATOM 0 HG23 VAL A 43 -2.875 -3.409 -4.511 1.00 0.56 H new ATOM 684 N ALA A 44 -3.349 0.493 -7.691 1.00 0.62 N ATOM 685 CA ALA A 44 -3.615 1.878 -8.065 1.00 0.63 C ATOM 686 C ALA A 44 -3.468 2.794 -6.861 1.00 0.50 C ATOM 687 O ALA A 44 -4.444 3.359 -6.369 1.00 0.51 O ATOM 688 CB ALA A 44 -5.008 1.980 -8.663 1.00 0.75 C ATOM 0 H ALA A 44 -2.656 0.018 -8.270 1.00 0.62 H new ATOM 0 HA ALA A 44 -2.888 2.197 -8.812 1.00 0.63 H new ATOM 0 HB1 ALA A 44 -5.209 3.014 -8.943 1.00 0.75 H new ATOM 0 HB2 ALA A 44 -5.072 1.346 -9.547 1.00 0.75 H new ATOM 0 HB3 ALA A 44 -5.744 1.654 -7.928 1.00 0.75 H new ATOM 694 N GLU A 45 -2.240 2.908 -6.375 1.00 0.46 N ATOM 695 CA GLU A 45 -1.952 3.724 -5.207 1.00 0.37 C ATOM 696 C GLU A 45 -2.512 5.136 -5.334 1.00 0.35 C ATOM 697 O GLU A 45 -3.280 5.583 -4.483 1.00 0.39 O ATOM 698 CB GLU A 45 -0.434 3.762 -4.935 1.00 0.48 C ATOM 699 CG GLU A 45 0.051 4.984 -4.159 1.00 0.57 C ATOM 700 CD GLU A 45 1.337 4.725 -3.400 1.00 0.76 C ATOM 701 OE1 GLU A 45 1.344 3.828 -2.531 1.00 1.21 O ATOM 702 OE2 GLU A 45 2.339 5.419 -3.675 1.00 1.28 O ATOM 0 H GLU A 45 -1.425 2.443 -6.775 1.00 0.46 H new ATOM 0 HA GLU A 45 -2.452 3.258 -4.358 1.00 0.37 H new ATOM 0 HB2 GLU A 45 -0.157 2.865 -4.381 1.00 0.48 H new ATOM 0 HB3 GLU A 45 0.092 3.723 -5.889 1.00 0.48 H new ATOM 0 HG2 GLU A 45 0.204 5.812 -4.852 1.00 0.57 H new ATOM 0 HG3 GLU A 45 -0.723 5.294 -3.458 1.00 0.57 H new ATOM 709 N ASP A 46 -2.111 5.844 -6.376 1.00 0.38 N ATOM 710 CA ASP A 46 -2.569 7.212 -6.565 1.00 0.43 C ATOM 711 C ASP A 46 -3.915 7.280 -7.287 1.00 0.45 C ATOM 712 O ASP A 46 -4.236 8.294 -7.906 1.00 0.67 O ATOM 713 CB ASP A 46 -1.527 8.023 -7.339 1.00 0.57 C ATOM 714 CG ASP A 46 -0.258 8.250 -6.543 1.00 1.40 C ATOM 715 OD1 ASP A 46 -0.216 7.840 -5.364 1.00 2.07 O ATOM 716 OD2 ASP A 46 0.698 8.828 -7.102 1.00 2.14 O ATOM 0 H ASP A 46 -1.477 5.501 -7.097 1.00 0.38 H new ATOM 0 HA ASP A 46 -2.704 7.640 -5.572 1.00 0.43 H new ATOM 0 HB2 ASP A 46 -1.282 7.504 -8.266 1.00 0.57 H new ATOM 0 HB3 ASP A 46 -1.955 8.986 -7.617 1.00 0.57 H new ATOM 721 N VAL A 47 -4.704 6.210 -7.212 1.00 0.35 N ATOM 722 CA VAL A 47 -6.001 6.190 -7.870 1.00 0.41 C ATOM 723 C VAL A 47 -7.127 6.008 -6.866 1.00 0.41 C ATOM 724 O VAL A 47 -8.181 6.635 -6.975 1.00 0.51 O ATOM 725 CB VAL A 47 -6.079 5.048 -8.889 1.00 0.50 C ATOM 726 CG1 VAL A 47 -7.409 5.078 -9.628 1.00 0.59 C ATOM 727 CG2 VAL A 47 -4.912 5.119 -9.862 1.00 0.56 C ATOM 0 H VAL A 47 -4.468 5.356 -6.707 1.00 0.35 H new ATOM 0 HA VAL A 47 -6.113 7.149 -8.375 1.00 0.41 H new ATOM 0 HB VAL A 47 -6.014 4.102 -8.352 1.00 0.50 H new ATOM 0 HG11 VAL A 47 -7.444 4.259 -10.347 1.00 0.59 H new ATOM 0 HG12 VAL A 47 -8.225 4.969 -8.913 1.00 0.59 H new ATOM 0 HG13 VAL A 47 -7.512 6.027 -10.154 1.00 0.59 H new ATOM 0 HG21 VAL A 47 -4.985 4.300 -10.578 1.00 0.56 H new ATOM 0 HG22 VAL A 47 -4.939 6.070 -10.394 1.00 0.56 H new ATOM 0 HG23 VAL A 47 -3.974 5.038 -9.312 1.00 0.56 H new ATOM 737 N ALA A 48 -6.908 5.125 -5.901 1.00 0.38 N ATOM 738 CA ALA A 48 -7.912 4.834 -4.893 1.00 0.44 C ATOM 739 C ALA A 48 -7.954 5.900 -3.794 1.00 0.39 C ATOM 740 O ALA A 48 -9.017 6.201 -3.253 1.00 0.46 O ATOM 741 CB ALA A 48 -7.665 3.453 -4.318 1.00 0.52 C ATOM 0 H ALA A 48 -6.041 4.598 -5.797 1.00 0.38 H new ATOM 0 HA ALA A 48 -8.892 4.851 -5.370 1.00 0.44 H new ATOM 0 HB1 ALA A 48 -8.418 3.234 -3.561 1.00 0.52 H new ATOM 0 HB2 ALA A 48 -7.724 2.711 -5.115 1.00 0.52 H new ATOM 0 HB3 ALA A 48 -6.674 3.420 -3.864 1.00 0.52 H new ATOM 747 N LYS A 49 -6.799 6.462 -3.459 1.00 0.35 N ATOM 748 CA LYS A 49 -6.722 7.488 -2.414 1.00 0.41 C ATOM 749 C LYS A 49 -7.725 8.613 -2.642 1.00 0.43 C ATOM 750 O LYS A 49 -8.515 8.934 -1.759 1.00 0.59 O ATOM 751 CB LYS A 49 -5.265 8.003 -2.312 1.00 0.49 C ATOM 752 CG LYS A 49 -5.100 9.497 -2.020 1.00 1.19 C ATOM 753 CD LYS A 49 -5.568 9.878 -0.621 1.00 1.51 C ATOM 754 CE LYS A 49 -4.506 9.611 0.438 1.00 1.95 C ATOM 755 NZ LYS A 49 -4.138 8.174 0.533 1.00 2.65 N ATOM 0 H LYS A 49 -5.904 6.230 -3.890 1.00 0.35 H new ATOM 0 HA LYS A 49 -6.998 7.043 -1.458 1.00 0.41 H new ATOM 0 HB2 LYS A 49 -4.756 7.442 -1.528 1.00 0.49 H new ATOM 0 HB3 LYS A 49 -4.755 7.778 -3.248 1.00 0.49 H new ATOM 0 HG2 LYS A 49 -4.052 9.772 -2.135 1.00 1.19 H new ATOM 0 HG3 LYS A 49 -5.663 10.071 -2.756 1.00 1.19 H new ATOM 0 HD2 LYS A 49 -5.836 10.935 -0.605 1.00 1.51 H new ATOM 0 HD3 LYS A 49 -6.470 9.317 -0.377 1.00 1.51 H new ATOM 0 HE2 LYS A 49 -3.615 10.195 0.208 1.00 1.95 H new ATOM 0 HE3 LYS A 49 -4.871 9.953 1.407 1.00 1.95 H new ATOM 0 HZ1 LYS A 49 -3.899 7.941 1.518 1.00 2.65 H new ATOM 0 HZ2 LYS A 49 -4.941 7.589 0.224 1.00 2.65 H new ATOM 0 HZ3 LYS A 49 -3.317 7.985 -0.077 1.00 2.65 H new ATOM 769 N ASP A 50 -7.691 9.214 -3.811 1.00 0.41 N ATOM 770 CA ASP A 50 -8.601 10.309 -4.107 1.00 0.50 C ATOM 771 C ASP A 50 -10.051 9.857 -4.133 1.00 0.51 C ATOM 772 O ASP A 50 -10.958 10.644 -3.859 1.00 0.68 O ATOM 773 CB ASP A 50 -8.223 10.977 -5.423 1.00 0.58 C ATOM 774 CG ASP A 50 -6.856 11.629 -5.369 1.00 1.27 C ATOM 775 OD1 ASP A 50 -5.864 10.909 -5.133 1.00 1.96 O ATOM 776 OD2 ASP A 50 -6.777 12.861 -5.564 1.00 1.69 O ATOM 0 H ASP A 50 -7.052 8.970 -4.568 1.00 0.41 H new ATOM 0 HA ASP A 50 -8.505 11.037 -3.301 1.00 0.50 H new ATOM 0 HB2 ASP A 50 -8.237 10.235 -6.221 1.00 0.58 H new ATOM 0 HB3 ASP A 50 -8.971 11.729 -5.674 1.00 0.58 H new ATOM 781 N TYR A 51 -10.273 8.600 -4.466 1.00 0.51 N ATOM 782 CA TYR A 51 -11.624 8.067 -4.525 1.00 0.57 C ATOM 783 C TYR A 51 -12.359 8.217 -3.204 1.00 0.52 C ATOM 784 O TYR A 51 -13.461 8.763 -3.145 1.00 0.58 O ATOM 785 CB TYR A 51 -11.598 6.584 -4.859 1.00 0.66 C ATOM 786 CG TYR A 51 -12.975 5.935 -4.811 1.00 0.68 C ATOM 787 CD1 TYR A 51 -13.577 5.628 -3.589 1.00 0.72 C ATOM 788 CD2 TYR A 51 -13.688 5.670 -5.973 1.00 1.08 C ATOM 789 CE1 TYR A 51 -14.842 5.074 -3.531 1.00 0.78 C ATOM 790 CE2 TYR A 51 -14.955 5.119 -5.924 1.00 1.16 C ATOM 791 CZ TYR A 51 -15.528 4.825 -4.701 1.00 0.86 C ATOM 792 OH TYR A 51 -16.787 4.274 -4.653 1.00 0.99 O ATOM 0 H TYR A 51 -9.540 7.930 -4.699 1.00 0.51 H new ATOM 0 HA TYR A 51 -12.141 8.637 -5.297 1.00 0.57 H new ATOM 0 HB2 TYR A 51 -11.174 6.450 -5.854 1.00 0.66 H new ATOM 0 HB3 TYR A 51 -10.937 6.072 -4.159 1.00 0.66 H new ATOM 0 HD1 TYR A 51 -13.044 5.827 -2.671 1.00 0.72 H new ATOM 0 HD2 TYR A 51 -13.245 5.898 -6.931 1.00 1.08 H new ATOM 0 HE1 TYR A 51 -15.290 4.838 -2.577 1.00 0.78 H new ATOM 0 HE2 TYR A 51 -15.495 4.919 -6.838 1.00 1.16 H new ATOM 0 HH TYR A 51 -16.779 3.491 -4.064 1.00 0.99 H new ATOM 802 N GLU A 52 -11.777 7.639 -2.166 1.00 0.49 N ATOM 803 CA GLU A 52 -12.412 7.611 -0.861 1.00 0.58 C ATOM 804 C GLU A 52 -11.994 8.751 0.047 1.00 0.57 C ATOM 805 O GLU A 52 -12.844 9.380 0.673 1.00 0.66 O ATOM 806 CB GLU A 52 -12.143 6.277 -0.196 1.00 0.78 C ATOM 807 CG GLU A 52 -12.775 6.165 1.169 1.00 1.39 C ATOM 808 CD GLU A 52 -14.249 6.493 1.125 1.00 2.19 C ATOM 809 OE1 GLU A 52 -14.983 5.820 0.381 1.00 2.81 O ATOM 810 OE2 GLU A 52 -14.668 7.431 1.835 1.00 2.76 O ATOM 0 H GLU A 52 -10.865 7.183 -2.203 1.00 0.49 H new ATOM 0 HA GLU A 52 -13.481 7.742 -1.028 1.00 0.58 H new ATOM 0 HB2 GLU A 52 -12.520 5.477 -0.833 1.00 0.78 H new ATOM 0 HB3 GLU A 52 -11.066 6.132 -0.106 1.00 0.78 H new ATOM 0 HG2 GLU A 52 -12.637 5.154 1.553 1.00 1.39 H new ATOM 0 HG3 GLU A 52 -12.271 6.840 1.861 1.00 1.39 H new ATOM 817 N ASP A 53 -10.695 9.011 0.146 1.00 0.57 N ATOM 818 CA ASP A 53 -10.198 10.087 1.006 1.00 0.66 C ATOM 819 C ASP A 53 -11.077 11.336 0.866 1.00 0.78 C ATOM 820 O ASP A 53 -11.265 12.096 1.817 1.00 0.99 O ATOM 821 CB ASP A 53 -8.718 10.387 0.685 1.00 0.69 C ATOM 822 CG ASP A 53 -8.497 11.487 -0.344 1.00 1.27 C ATOM 823 OD1 ASP A 53 -9.011 12.597 -0.132 1.00 1.61 O ATOM 824 OD2 ASP A 53 -7.837 11.224 -1.370 1.00 2.12 O ATOM 0 H ASP A 53 -9.969 8.497 -0.353 1.00 0.57 H new ATOM 0 HA ASP A 53 -10.252 9.766 2.046 1.00 0.66 H new ATOM 0 HB2 ASP A 53 -8.210 10.666 1.608 1.00 0.69 H new ATOM 0 HB3 ASP A 53 -8.246 9.472 0.325 1.00 0.69 H new ATOM 829 N GLY A 54 -11.629 11.513 -0.331 1.00 0.76 N ATOM 830 CA GLY A 54 -12.503 12.635 -0.599 1.00 0.99 C ATOM 831 C GLY A 54 -13.924 12.387 -0.122 1.00 1.06 C ATOM 832 O GLY A 54 -14.604 13.308 0.327 1.00 1.27 O ATOM 0 H GLY A 54 -11.483 10.891 -1.126 1.00 0.76 H new ATOM 0 HA2 GLY A 54 -12.108 13.525 -0.109 1.00 0.99 H new ATOM 0 HA3 GLY A 54 -12.512 12.838 -1.670 1.00 0.99 H new ATOM 836 N LEU A 55 -14.374 11.133 -0.217 1.00 0.96 N ATOM 837 CA LEU A 55 -15.713 10.766 0.211 1.00 1.08 C ATOM 838 C LEU A 55 -15.821 10.814 1.727 1.00 1.17 C ATOM 839 O LEU A 55 -16.335 11.780 2.295 1.00 1.46 O ATOM 840 CB LEU A 55 -16.059 9.366 -0.297 1.00 1.14 C ATOM 841 CG LEU A 55 -16.239 9.255 -1.811 1.00 1.50 C ATOM 842 CD1 LEU A 55 -16.552 7.819 -2.207 1.00 2.32 C ATOM 843 CD2 LEU A 55 -17.341 10.191 -2.284 1.00 2.04 C ATOM 0 H LEU A 55 -13.824 10.358 -0.588 1.00 0.96 H new ATOM 0 HA LEU A 55 -16.420 11.481 -0.208 1.00 1.08 H new ATOM 0 HB2 LEU A 55 -15.271 8.679 0.012 1.00 1.14 H new ATOM 0 HB3 LEU A 55 -16.978 9.036 0.188 1.00 1.14 H new ATOM 0 HG LEU A 55 -15.306 9.548 -2.293 1.00 1.50 H new ATOM 0 HD11 LEU A 55 -16.677 7.759 -3.288 1.00 2.32 H new ATOM 0 HD12 LEU A 55 -15.732 7.170 -1.900 1.00 2.32 H new ATOM 0 HD13 LEU A 55 -17.471 7.499 -1.717 1.00 2.32 H new ATOM 0 HD21 LEU A 55 -17.457 10.100 -3.364 1.00 2.04 H new ATOM 0 HD22 LEU A 55 -18.278 9.926 -1.795 1.00 2.04 H new ATOM 0 HD23 LEU A 55 -17.078 11.219 -2.032 1.00 2.04 H new ATOM 855 N GLU A 56 -15.323 9.775 2.380 1.00 1.14 N ATOM 856 CA GLU A 56 -15.347 9.697 3.833 1.00 1.35 C ATOM 857 C GLU A 56 -14.150 10.460 4.414 1.00 1.40 C ATOM 858 O GLU A 56 -13.386 9.917 5.213 1.00 1.53 O ATOM 859 CB GLU A 56 -15.305 8.235 4.288 1.00 1.50 C ATOM 860 CG GLU A 56 -15.466 8.050 5.792 1.00 2.03 C ATOM 861 CD GLU A 56 -15.272 6.610 6.225 1.00 2.47 C ATOM 862 OE1 GLU A 56 -14.191 6.047 5.948 1.00 2.88 O ATOM 863 OE2 GLU A 56 -16.197 6.048 6.845 1.00 2.96 O ATOM 0 H GLU A 56 -14.895 8.970 1.923 1.00 1.14 H new ATOM 0 HA GLU A 56 -16.271 10.149 4.194 1.00 1.35 H new ATOM 0 HB2 GLU A 56 -16.095 7.683 3.778 1.00 1.50 H new ATOM 0 HB3 GLU A 56 -14.357 7.795 3.977 1.00 1.50 H new ATOM 0 HG2 GLU A 56 -14.746 8.682 6.311 1.00 2.03 H new ATOM 0 HG3 GLU A 56 -16.459 8.385 6.092 1.00 2.03 H new ATOM 870 N TYR A 57 -13.972 11.708 3.990 1.00 1.40 N ATOM 871 CA TYR A 57 -12.855 12.522 4.453 1.00 1.54 C ATOM 872 C TYR A 57 -12.827 12.598 5.975 1.00 1.86 C ATOM 873 O TYR A 57 -13.818 12.176 6.607 1.00 2.28 O ATOM 874 CB TYR A 57 -12.949 13.931 3.861 1.00 1.67 C ATOM 875 CG TYR A 57 -11.807 14.839 4.260 1.00 2.04 C ATOM 876 CD1 TYR A 57 -10.495 14.383 4.256 1.00 2.75 C ATOM 877 CD2 TYR A 57 -12.043 16.155 4.640 1.00 2.29 C ATOM 878 CE1 TYR A 57 -9.450 15.211 4.616 1.00 3.60 C ATOM 879 CE2 TYR A 57 -11.003 16.990 5.002 1.00 3.06 C ATOM 880 CZ TYR A 57 -9.709 16.513 4.989 1.00 3.70 C ATOM 881 OH TYR A 57 -8.671 17.342 5.349 1.00 4.67 O ATOM 882 OXT TYR A 57 -11.813 13.079 6.524 1.00 2.26 O ATOM 0 H TYR A 57 -14.588 12.177 3.326 1.00 1.40 H new ATOM 0 HA TYR A 57 -11.931 12.052 4.117 1.00 1.54 H new ATOM 0 HB2 TYR A 57 -12.979 13.857 2.774 1.00 1.67 H new ATOM 0 HB3 TYR A 57 -13.889 14.385 4.176 1.00 1.67 H new ATOM 0 HD1 TYR A 57 -10.289 13.363 3.966 1.00 2.75 H new ATOM 0 HD2 TYR A 57 -13.055 16.531 4.653 1.00 2.29 H new ATOM 0 HE1 TYR A 57 -8.435 14.841 4.605 1.00 3.60 H new ATOM 0 HE2 TYR A 57 -11.202 18.011 5.294 1.00 3.06 H new ATOM 0 HH TYR A 57 -9.024 18.226 5.583 1.00 4.67 H new TER 892 TYR A 57