USER MOD reduce.3.24.130724 H: found=0, std=0, add=437, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 435 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 42 MET CE :methyl -143:sc= -0.0607 (180deg=-0.439) USER MOD Set 1.2: A 45 ASN : amide:sc= -1.63 X(o=-1.7,f=-1.3) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot -52:sc= -2.65! USER MOD Single : A 17 SER OG : rot -58:sc= 1.07 USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 158:sc= -0.133 (180deg=-0.715) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.0116 X(o=-0.012,f=-0.012) USER MOD Single : A 31 SER OG : rot 180:sc= -0.1 USER MOD Single : A 37 LYS NZ :NH3+ 158:sc= -0.0904 (180deg=-0.614) USER MOD Single : A 38 LYS NZ :NH3+ -136:sc= -0.0478 (180deg=-0.463) USER MOD Single : A 44 ASN :FLIP amide:sc= -0.152 F(o=-1.7!,f=-0.15) USER MOD Single : A 46 THR OG1 : rot -146:sc= 0.338 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 GLN :FLIP amide:sc= -0.283 F(o=-2.1,f=-0.28) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 LYS NZ :NH3+ -173:sc= -0.0141 (180deg=-0.0313) USER MOD Single : A 60 LYS NZ :NH3+ 156:sc= -0.0918 (180deg=-0.579) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 85 N PRO A 8 1.539 0.221 -1.133 1.00 0.00 N ATOM 86 CA PRO A 8 1.396 1.411 -0.238 1.00 0.00 C ATOM 87 C PRO A 8 0.861 2.663 -0.977 1.00 0.00 C ATOM 88 O PRO A 8 0.712 2.622 -2.184 1.00 0.00 O ATOM 89 CB PRO A 8 2.815 1.593 0.351 1.00 0.00 C ATOM 90 CG PRO A 8 3.724 0.991 -0.736 1.00 0.00 C ATOM 91 CD PRO A 8 2.953 -0.264 -1.153 1.00 0.00 C ATOM 0 HA PRO A 8 0.648 1.265 0.541 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.045 2.643 0.532 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.926 1.073 1.303 1.00 0.00 H new ATOM 0 HG2 PRO A 8 3.866 1.676 -1.572 1.00 0.00 H new ATOM 0 HG3 PRO A 8 4.714 0.750 -0.349 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.250 -0.616 -2.141 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.111 -1.090 -0.459 1.00 0.00 H new ATOM 99 N PRO A 9 0.577 3.725 -0.243 1.00 0.00 N ATOM 100 CA PRO A 9 0.204 5.073 -0.784 1.00 0.00 C ATOM 101 C PRO A 9 0.875 5.572 -2.087 1.00 0.00 C ATOM 102 O PRO A 9 1.698 4.903 -2.683 1.00 0.00 O ATOM 103 CB PRO A 9 0.444 6.011 0.431 1.00 0.00 C ATOM 104 CG PRO A 9 1.220 5.151 1.452 1.00 0.00 C ATOM 105 CD PRO A 9 0.597 3.778 1.245 1.00 0.00 C ATOM 0 HA PRO A 9 -0.821 5.040 -1.153 1.00 0.00 H new ATOM 0 HB2 PRO A 9 1.016 6.893 0.142 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.499 6.365 0.849 1.00 0.00 H new ATOM 0 HG2 PRO A 9 2.292 5.147 1.252 1.00 0.00 H new ATOM 0 HG3 PRO A 9 1.087 5.510 2.473 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.195 2.979 1.682 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -0.400 3.703 1.678 1.00 0.00 H new ATOM 113 N SER A 10 0.494 6.763 -2.480 1.00 0.00 N ATOM 114 CA SER A 10 1.037 7.389 -3.729 1.00 0.00 C ATOM 115 C SER A 10 2.118 8.454 -3.493 1.00 0.00 C ATOM 116 O SER A 10 3.173 8.405 -4.096 1.00 0.00 O ATOM 117 CB SER A 10 -0.126 8.033 -4.500 1.00 0.00 C ATOM 118 OG SER A 10 -1.055 6.975 -4.702 1.00 0.00 O ATOM 0 H SER A 10 -0.183 7.339 -1.979 1.00 0.00 H new ATOM 0 HA SER A 10 1.516 6.586 -4.289 1.00 0.00 H new ATOM 0 HB2 SER A 10 -0.573 8.850 -3.933 1.00 0.00 H new ATOM 0 HB3 SER A 10 0.211 8.451 -5.449 1.00 0.00 H new ATOM 0 HG SER A 10 -1.834 7.313 -5.192 1.00 0.00 H new ATOM 124 N ALA A 11 1.787 9.363 -2.614 1.00 0.00 N ATOM 125 CA ALA A 11 2.633 10.531 -2.191 1.00 0.00 C ATOM 126 C ALA A 11 1.541 11.488 -1.722 1.00 0.00 C ATOM 127 O ALA A 11 1.547 12.051 -0.643 1.00 0.00 O ATOM 128 CB ALA A 11 3.356 11.161 -3.374 1.00 0.00 C ATOM 0 H ALA A 11 0.888 9.340 -2.132 1.00 0.00 H new ATOM 0 HA ALA A 11 3.408 10.277 -1.467 1.00 0.00 H new ATOM 0 HB1 ALA A 11 3.957 12.002 -3.027 1.00 0.00 H new ATOM 0 HB2 ALA A 11 4.004 10.420 -3.841 1.00 0.00 H new ATOM 0 HB3 ALA A 11 2.625 11.513 -4.102 1.00 0.00 H new ATOM 134 N PHE A 12 0.614 11.614 -2.631 1.00 0.00 N ATOM 135 CA PHE A 12 -0.592 12.458 -2.476 1.00 0.00 C ATOM 136 C PHE A 12 -1.220 11.951 -1.187 1.00 0.00 C ATOM 137 O PHE A 12 -1.575 12.707 -0.313 1.00 0.00 O ATOM 138 CB PHE A 12 -1.429 12.195 -3.754 1.00 0.00 C ATOM 139 CG PHE A 12 -2.949 12.477 -3.766 1.00 0.00 C ATOM 140 CD1 PHE A 12 -3.705 12.899 -2.686 1.00 0.00 C ATOM 141 CD2 PHE A 12 -3.594 12.257 -4.969 1.00 0.00 C ATOM 142 CE1 PHE A 12 -5.070 13.084 -2.814 1.00 0.00 C ATOM 143 CE2 PHE A 12 -4.954 12.445 -5.093 1.00 0.00 C ATOM 144 CZ PHE A 12 -5.691 12.857 -4.013 1.00 0.00 C ATOM 0 H PHE A 12 0.655 11.132 -3.529 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.453 13.536 -2.394 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -0.986 12.785 -4.556 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.294 11.146 -4.017 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.226 13.085 -1.736 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.023 11.932 -5.826 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -5.649 13.410 -1.963 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.439 12.268 -6.041 1.00 0.00 H new ATOM 0 HZ PHE A 12 -6.757 13.002 -4.108 1.00 0.00 H new ATOM 154 N PHE A 13 -1.322 10.657 -1.094 1.00 0.00 N ATOM 155 CA PHE A 13 -1.932 10.045 0.119 1.00 0.00 C ATOM 156 C PHE A 13 -1.471 10.693 1.446 1.00 0.00 C ATOM 157 O PHE A 13 -2.284 10.973 2.302 1.00 0.00 O ATOM 158 CB PHE A 13 -1.606 8.549 0.112 1.00 0.00 C ATOM 159 CG PHE A 13 -2.770 7.838 0.833 1.00 0.00 C ATOM 160 CD1 PHE A 13 -2.907 7.892 2.209 1.00 0.00 C ATOM 161 CD2 PHE A 13 -3.713 7.140 0.094 1.00 0.00 C ATOM 162 CE1 PHE A 13 -3.967 7.263 2.831 1.00 0.00 C ATOM 163 CE2 PHE A 13 -4.771 6.513 0.717 1.00 0.00 C ATOM 164 CZ PHE A 13 -4.898 6.574 2.086 1.00 0.00 C ATOM 0 H PHE A 13 -1.010 9.995 -1.805 1.00 0.00 H new ATOM 0 HA PHE A 13 -3.007 10.217 0.074 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -1.500 8.181 -0.908 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -0.661 8.357 0.620 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.180 8.430 2.800 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.618 7.087 -0.980 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.066 7.311 3.905 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.500 5.974 0.131 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.726 6.083 2.575 1.00 0.00 H new ATOM 174 N LEU A 14 -0.191 10.936 1.589 1.00 0.00 N ATOM 175 CA LEU A 14 0.318 11.553 2.850 1.00 0.00 C ATOM 176 C LEU A 14 -0.319 12.920 3.128 1.00 0.00 C ATOM 177 O LEU A 14 -0.895 13.143 4.174 1.00 0.00 O ATOM 178 CB LEU A 14 1.861 11.747 2.791 1.00 0.00 C ATOM 179 CG LEU A 14 2.729 10.446 2.642 1.00 0.00 C ATOM 180 CD1 LEU A 14 2.221 9.245 3.469 1.00 0.00 C ATOM 181 CD2 LEU A 14 2.930 10.042 1.177 1.00 0.00 C ATOM 0 H LEU A 14 0.521 10.734 0.887 1.00 0.00 H new ATOM 0 HA LEU A 14 0.049 10.864 3.651 1.00 0.00 H new ATOM 0 HB2 LEU A 14 2.090 12.407 1.954 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.174 12.263 3.698 1.00 0.00 H new ATOM 0 HG LEU A 14 3.697 10.721 3.062 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.877 8.389 3.308 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.219 9.507 4.527 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.209 8.990 3.156 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.536 9.137 1.129 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.961 9.854 0.715 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.436 10.847 0.644 1.00 0.00 H new ATOM 193 N PHE A 15 -0.206 13.806 2.178 1.00 0.00 N ATOM 194 CA PHE A 15 -0.794 15.163 2.375 1.00 0.00 C ATOM 195 C PHE A 15 -2.347 15.052 2.483 1.00 0.00 C ATOM 196 O PHE A 15 -2.966 15.741 3.276 1.00 0.00 O ATOM 197 CB PHE A 15 -0.202 16.018 1.170 1.00 0.00 C ATOM 198 CG PHE A 15 -1.148 16.618 0.141 1.00 0.00 C ATOM 199 CD1 PHE A 15 -1.700 15.795 -0.797 1.00 0.00 C ATOM 200 CD2 PHE A 15 -1.431 17.974 0.116 1.00 0.00 C ATOM 201 CE1 PHE A 15 -2.525 16.290 -1.755 1.00 0.00 C ATOM 202 CE2 PHE A 15 -2.267 18.480 -0.859 1.00 0.00 C ATOM 203 CZ PHE A 15 -2.812 17.634 -1.797 1.00 0.00 C ATOM 0 H PHE A 15 0.261 13.654 1.284 1.00 0.00 H new ATOM 0 HA PHE A 15 -0.534 15.667 3.306 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.372 16.837 1.602 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.503 15.382 0.634 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -1.478 14.738 -0.777 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.000 18.632 0.856 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -2.958 15.625 -2.488 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.492 19.536 -0.885 1.00 0.00 H new ATOM 0 HZ PHE A 15 -3.464 18.025 -2.565 1.00 0.00 H new ATOM 213 N CYS A 16 -2.931 14.184 1.695 1.00 0.00 N ATOM 214 CA CYS A 16 -4.420 13.962 1.701 1.00 0.00 C ATOM 215 C CYS A 16 -4.885 13.607 3.124 1.00 0.00 C ATOM 216 O CYS A 16 -5.841 14.170 3.615 1.00 0.00 O ATOM 217 CB CYS A 16 -4.790 12.802 0.751 1.00 0.00 C ATOM 218 SG CYS A 16 -4.880 11.098 1.360 1.00 0.00 S ATOM 0 H CYS A 16 -2.427 13.601 1.027 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.910 14.876 1.366 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -5.762 13.040 0.319 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.067 12.813 -0.065 1.00 0.00 H new ATOM 0 HG CYS A 16 -3.782 10.804 1.991 1.00 0.00 H new ATOM 223 N SER A 17 -4.198 12.682 3.749 1.00 0.00 N ATOM 224 CA SER A 17 -4.572 12.274 5.135 1.00 0.00 C ATOM 225 C SER A 17 -4.413 13.449 6.107 1.00 0.00 C ATOM 226 O SER A 17 -5.048 13.494 7.144 1.00 0.00 O ATOM 227 CB SER A 17 -3.682 11.091 5.568 1.00 0.00 C ATOM 228 OG SER A 17 -2.357 11.594 5.629 1.00 0.00 O ATOM 0 H SER A 17 -3.394 12.193 3.357 1.00 0.00 H new ATOM 0 HA SER A 17 -5.618 11.968 5.151 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.996 10.702 6.537 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.754 10.269 4.856 1.00 0.00 H new ATOM 0 HG SER A 17 -2.107 11.963 4.756 1.00 0.00 H new ATOM 234 N GLU A 18 -3.552 14.358 5.730 1.00 0.00 N ATOM 235 CA GLU A 18 -3.292 15.570 6.562 1.00 0.00 C ATOM 236 C GLU A 18 -4.111 16.763 6.000 1.00 0.00 C ATOM 237 O GLU A 18 -3.954 17.896 6.410 1.00 0.00 O ATOM 238 CB GLU A 18 -1.808 15.886 6.490 1.00 0.00 C ATOM 239 CG GLU A 18 -1.408 16.929 7.562 1.00 0.00 C ATOM 240 CD GLU A 18 -1.122 16.260 8.923 1.00 0.00 C ATOM 241 OE1 GLU A 18 -2.046 15.683 9.473 1.00 0.00 O ATOM 242 OE2 GLU A 18 0.019 16.367 9.340 1.00 0.00 O ATOM 0 H GLU A 18 -3.010 14.311 4.867 1.00 0.00 H new ATOM 0 HA GLU A 18 -3.587 15.394 7.597 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -1.231 14.972 6.634 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -1.562 16.266 5.499 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.524 17.473 7.230 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -2.208 17.660 7.676 1.00 0.00 H new ATOM 249 N TYR A 19 -4.974 16.468 5.067 1.00 0.00 N ATOM 250 CA TYR A 19 -5.837 17.516 4.428 1.00 0.00 C ATOM 251 C TYR A 19 -7.295 17.332 4.779 1.00 0.00 C ATOM 252 O TYR A 19 -8.003 18.303 4.957 1.00 0.00 O ATOM 253 CB TYR A 19 -5.680 17.445 2.897 1.00 0.00 C ATOM 254 CG TYR A 19 -4.756 18.569 2.424 1.00 0.00 C ATOM 255 CD1 TYR A 19 -3.499 18.695 2.978 1.00 0.00 C ATOM 256 CD2 TYR A 19 -5.157 19.460 1.451 1.00 0.00 C ATOM 257 CE1 TYR A 19 -2.655 19.700 2.568 1.00 0.00 C ATOM 258 CE2 TYR A 19 -4.314 20.462 1.040 1.00 0.00 C ATOM 259 CZ TYR A 19 -3.056 20.593 1.594 1.00 0.00 C ATOM 260 OH TYR A 19 -2.213 21.605 1.179 1.00 0.00 O ATOM 0 H TYR A 19 -5.124 15.525 4.709 1.00 0.00 H new ATOM 0 HA TYR A 19 -5.514 18.487 4.804 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -5.270 16.477 2.608 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -6.654 17.535 2.417 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.176 18.000 3.739 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -6.139 19.369 1.010 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.674 19.791 3.010 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.637 21.154 0.277 1.00 0.00 H new ATOM 0 HH TYR A 19 -2.658 22.138 0.487 1.00 0.00 H new ATOM 270 N ARG A 20 -7.679 16.084 4.862 1.00 0.00 N ATOM 271 CA ARG A 20 -9.088 15.680 5.190 1.00 0.00 C ATOM 272 C ARG A 20 -9.898 16.794 5.880 1.00 0.00 C ATOM 273 O ARG A 20 -10.853 17.275 5.310 1.00 0.00 O ATOM 274 CB ARG A 20 -9.146 14.459 6.132 1.00 0.00 C ATOM 275 CG ARG A 20 -8.008 13.456 5.960 1.00 0.00 C ATOM 276 CD ARG A 20 -8.370 12.169 6.756 1.00 0.00 C ATOM 277 NE ARG A 20 -9.032 12.545 8.050 1.00 0.00 N ATOM 278 CZ ARG A 20 -8.654 12.061 9.202 1.00 0.00 C ATOM 279 NH1 ARG A 20 -7.409 12.170 9.580 1.00 0.00 N ATOM 280 NH2 ARG A 20 -9.560 11.477 9.936 1.00 0.00 N ATOM 0 H ARG A 20 -7.051 15.295 4.710 1.00 0.00 H new ATOM 0 HA ARG A 20 -9.522 15.447 4.217 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -9.145 14.814 7.163 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.093 13.942 5.974 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -7.863 13.222 4.905 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -7.071 13.878 6.325 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.035 11.539 6.165 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -7.470 11.586 6.952 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.809 13.206 8.028 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -6.731 12.634 8.975 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -7.114 11.792 10.480 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.522 11.412 9.603 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -9.307 11.085 10.843 1.00 0.00 H new ATOM 294 N PRO A 21 -9.507 17.212 7.067 1.00 0.00 N ATOM 295 CA PRO A 21 -10.426 17.890 8.008 1.00 0.00 C ATOM 296 C PRO A 21 -10.340 19.421 7.839 1.00 0.00 C ATOM 297 O PRO A 21 -11.106 20.171 8.414 1.00 0.00 O ATOM 298 CB PRO A 21 -9.952 17.355 9.351 1.00 0.00 C ATOM 299 CG PRO A 21 -8.404 17.234 9.195 1.00 0.00 C ATOM 300 CD PRO A 21 -8.143 17.083 7.672 1.00 0.00 C ATOM 0 HA PRO A 21 -11.488 17.694 7.860 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -10.218 18.030 10.164 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -10.405 16.390 9.577 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -7.901 18.115 9.592 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -8.022 16.374 9.744 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.466 17.853 7.303 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.689 16.120 7.436 1.00 0.00 H new ATOM 308 N LYS A 22 -9.401 19.817 7.016 1.00 0.00 N ATOM 309 CA LYS A 22 -9.140 21.253 6.714 1.00 0.00 C ATOM 310 C LYS A 22 -9.967 21.606 5.481 1.00 0.00 C ATOM 311 O LYS A 22 -10.419 22.725 5.357 1.00 0.00 O ATOM 312 CB LYS A 22 -7.643 21.455 6.412 1.00 0.00 C ATOM 313 CG LYS A 22 -7.333 22.974 6.258 1.00 0.00 C ATOM 314 CD LYS A 22 -5.924 23.202 5.659 1.00 0.00 C ATOM 315 CE LYS A 22 -5.900 22.789 4.167 1.00 0.00 C ATOM 316 NZ LYS A 22 -6.874 23.614 3.392 1.00 0.00 N ATOM 0 H LYS A 22 -8.782 19.174 6.523 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.409 21.887 7.559 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -7.041 21.032 7.216 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.373 20.925 5.498 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.083 23.437 5.616 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.400 23.462 7.230 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -5.645 24.251 5.757 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -5.187 22.623 6.215 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.897 22.920 3.761 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.148 21.732 4.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.607 23.613 2.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.828 23.214 3.497 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -6.866 24.590 3.752 1.00 0.00 H new ATOM 330 N ILE A 23 -10.164 20.649 4.605 1.00 0.00 N ATOM 331 CA ILE A 23 -10.965 20.956 3.383 1.00 0.00 C ATOM 332 C ILE A 23 -12.386 20.699 3.810 1.00 0.00 C ATOM 333 O ILE A 23 -13.288 21.393 3.411 1.00 0.00 O ATOM 334 CB ILE A 23 -10.624 20.027 2.171 1.00 0.00 C ATOM 335 CG1 ILE A 23 -9.567 18.951 2.503 1.00 0.00 C ATOM 336 CG2 ILE A 23 -10.148 20.947 1.030 1.00 0.00 C ATOM 337 CD1 ILE A 23 -9.246 18.130 1.244 1.00 0.00 C ATOM 0 H ILE A 23 -9.814 19.694 4.681 1.00 0.00 H new ATOM 0 HA ILE A 23 -10.767 21.972 3.040 1.00 0.00 H new ATOM 0 HB ILE A 23 -11.511 19.462 1.886 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -8.660 19.423 2.881 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -9.937 18.295 3.291 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -9.897 20.344 0.157 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -10.943 21.647 0.771 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.267 21.502 1.353 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -8.500 17.373 1.484 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -10.153 17.645 0.885 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -8.857 18.790 0.469 1.00 0.00 H new ATOM 349 N LYS A 24 -12.532 19.694 4.614 1.00 0.00 N ATOM 350 CA LYS A 24 -13.852 19.295 5.154 1.00 0.00 C ATOM 351 C LYS A 24 -14.468 20.493 5.895 1.00 0.00 C ATOM 352 O LYS A 24 -15.660 20.727 5.830 1.00 0.00 O ATOM 353 CB LYS A 24 -13.614 18.145 6.103 1.00 0.00 C ATOM 354 CG LYS A 24 -14.955 17.601 6.675 1.00 0.00 C ATOM 355 CD LYS A 24 -14.730 16.714 7.925 1.00 0.00 C ATOM 356 CE LYS A 24 -14.231 17.575 9.112 1.00 0.00 C ATOM 357 NZ LYS A 24 -14.227 16.766 10.366 1.00 0.00 N ATOM 0 H LYS A 24 -11.759 19.109 4.932 1.00 0.00 H new ATOM 0 HA LYS A 24 -14.539 18.991 4.364 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -13.086 17.345 5.584 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -12.973 18.472 6.921 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -15.605 18.437 6.935 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -15.470 17.023 5.907 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -15.659 16.213 8.196 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -14.001 15.935 7.700 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -13.227 17.946 8.906 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -14.874 18.447 9.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -13.891 17.352 11.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -15.192 16.433 10.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -13.596 15.948 10.249 1.00 0.00 H new ATOM 371 N GLY A 25 -13.603 21.205 6.574 1.00 0.00 N ATOM 372 CA GLY A 25 -14.035 22.392 7.356 1.00 0.00 C ATOM 373 C GLY A 25 -14.445 23.585 6.486 1.00 0.00 C ATOM 374 O GLY A 25 -15.437 24.240 6.743 1.00 0.00 O ATOM 0 H GLY A 25 -12.603 21.007 6.617 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -14.875 22.112 7.992 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -13.223 22.697 8.016 1.00 0.00 H new ATOM 378 N GLU A 26 -13.649 23.818 5.482 1.00 0.00 N ATOM 379 CA GLU A 26 -13.872 24.938 4.521 1.00 0.00 C ATOM 380 C GLU A 26 -15.000 24.675 3.515 1.00 0.00 C ATOM 381 O GLU A 26 -15.807 25.537 3.228 1.00 0.00 O ATOM 382 CB GLU A 26 -12.550 25.166 3.783 1.00 0.00 C ATOM 383 CG GLU A 26 -11.442 25.508 4.802 1.00 0.00 C ATOM 384 CD GLU A 26 -11.647 26.927 5.365 1.00 0.00 C ATOM 385 OE1 GLU A 26 -11.556 27.848 4.568 1.00 0.00 O ATOM 386 OE2 GLU A 26 -11.886 27.012 6.559 1.00 0.00 O ATOM 0 H GLU A 26 -12.821 23.258 5.279 1.00 0.00 H new ATOM 0 HA GLU A 26 -14.188 25.817 5.083 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -12.277 24.274 3.220 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -12.659 25.977 3.063 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -11.451 24.783 5.616 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -10.465 25.438 4.323 1.00 0.00 H new ATOM 393 N HIS A 27 -15.001 23.470 3.014 1.00 0.00 N ATOM 394 CA HIS A 27 -15.986 22.980 2.013 1.00 0.00 C ATOM 395 C HIS A 27 -16.643 21.698 2.553 1.00 0.00 C ATOM 396 O HIS A 27 -16.312 20.605 2.130 1.00 0.00 O ATOM 397 CB HIS A 27 -15.228 22.708 0.699 1.00 0.00 C ATOM 398 CG HIS A 27 -14.387 23.946 0.364 1.00 0.00 C ATOM 399 ND1 HIS A 27 -14.859 25.095 0.017 1.00 0.00 N ATOM 400 CD2 HIS A 27 -13.014 24.120 0.362 1.00 0.00 C ATOM 401 CE1 HIS A 27 -13.882 25.922 -0.186 1.00 0.00 C ATOM 402 NE2 HIS A 27 -12.717 25.358 0.014 1.00 0.00 N ATOM 0 H HIS A 27 -14.313 22.765 3.278 1.00 0.00 H new ATOM 0 HA HIS A 27 -16.770 23.714 1.828 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -14.589 21.831 0.804 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -15.930 22.496 -0.108 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -12.292 23.356 0.609 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -14.013 26.952 -0.484 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -11.792 25.779 -0.078 1.00 0.00 H new ATOM 410 N PRO A 28 -17.557 21.856 3.482 1.00 0.00 N ATOM 411 CA PRO A 28 -18.430 20.749 3.956 1.00 0.00 C ATOM 412 C PRO A 28 -19.538 20.485 2.911 1.00 0.00 C ATOM 413 O PRO A 28 -20.702 20.345 3.238 1.00 0.00 O ATOM 414 CB PRO A 28 -18.930 21.267 5.305 1.00 0.00 C ATOM 415 CG PRO A 28 -19.109 22.783 5.015 1.00 0.00 C ATOM 416 CD PRO A 28 -17.844 23.135 4.191 1.00 0.00 C ATOM 0 HA PRO A 28 -17.945 19.780 4.075 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -19.866 20.794 5.603 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -18.212 21.085 6.105 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -20.023 22.981 4.455 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -19.166 23.365 5.935 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -18.028 23.953 3.495 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -17.015 23.440 4.830 1.00 0.00 H new ATOM 424 N GLY A 29 -19.106 20.431 1.676 1.00 0.00 N ATOM 425 CA GLY A 29 -19.985 20.190 0.504 1.00 0.00 C ATOM 426 C GLY A 29 -19.388 19.083 -0.380 1.00 0.00 C ATOM 427 O GLY A 29 -20.039 18.630 -1.300 1.00 0.00 O ATOM 0 H GLY A 29 -18.124 20.552 1.428 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -20.981 19.902 0.839 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -20.096 21.108 -0.073 1.00 0.00 H new ATOM 431 N LEU A 30 -18.173 18.677 -0.085 1.00 0.00 N ATOM 432 CA LEU A 30 -17.504 17.614 -0.880 1.00 0.00 C ATOM 433 C LEU A 30 -17.843 16.220 -0.318 1.00 0.00 C ATOM 434 O LEU A 30 -18.332 16.068 0.784 1.00 0.00 O ATOM 435 CB LEU A 30 -15.969 17.824 -0.822 1.00 0.00 C ATOM 436 CG LEU A 30 -15.522 19.254 -1.215 1.00 0.00 C ATOM 437 CD1 LEU A 30 -13.977 19.306 -1.285 1.00 0.00 C ATOM 438 CD2 LEU A 30 -16.113 19.724 -2.560 1.00 0.00 C ATOM 0 H LEU A 30 -17.616 19.047 0.685 1.00 0.00 H new ATOM 0 HA LEU A 30 -17.856 17.674 -1.910 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -15.619 17.608 0.188 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -15.487 17.107 -1.487 1.00 0.00 H new ATOM 0 HG LEU A 30 -15.900 19.930 -0.448 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -13.659 20.311 -1.561 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -13.560 19.048 -0.312 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -13.622 18.595 -2.031 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -15.762 20.733 -2.779 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -15.794 19.049 -3.354 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -17.201 19.723 -2.499 1.00 0.00 H new ATOM 450 N SER A 31 -17.549 15.254 -1.144 1.00 0.00 N ATOM 451 CA SER A 31 -17.760 13.808 -0.865 1.00 0.00 C ATOM 452 C SER A 31 -16.380 13.168 -0.915 1.00 0.00 C ATOM 453 O SER A 31 -15.409 13.828 -1.212 1.00 0.00 O ATOM 454 CB SER A 31 -18.634 13.184 -1.959 1.00 0.00 C ATOM 455 OG SER A 31 -18.939 11.878 -1.486 1.00 0.00 O ATOM 0 H SER A 31 -17.143 15.427 -2.064 1.00 0.00 H new ATOM 0 HA SER A 31 -18.252 13.659 0.096 1.00 0.00 H new ATOM 0 HB2 SER A 31 -19.541 13.767 -2.120 1.00 0.00 H new ATOM 0 HB3 SER A 31 -18.106 13.145 -2.912 1.00 0.00 H new ATOM 0 HG SER A 31 -19.503 11.416 -2.141 1.00 0.00 H new ATOM 461 N ILE A 32 -16.318 11.901 -0.627 1.00 0.00 N ATOM 462 CA ILE A 32 -15.018 11.166 -0.653 1.00 0.00 C ATOM 463 C ILE A 32 -14.442 11.157 -2.075 1.00 0.00 C ATOM 464 O ILE A 32 -13.281 10.866 -2.284 1.00 0.00 O ATOM 465 CB ILE A 32 -15.311 9.737 -0.127 1.00 0.00 C ATOM 466 CG1 ILE A 32 -14.039 8.824 -0.084 1.00 0.00 C ATOM 467 CG2 ILE A 32 -16.473 9.056 -0.924 1.00 0.00 C ATOM 468 CD1 ILE A 32 -13.801 8.006 -1.390 1.00 0.00 C ATOM 0 H ILE A 32 -17.124 11.331 -0.370 1.00 0.00 H new ATOM 0 HA ILE A 32 -14.266 11.645 -0.026 1.00 0.00 H new ATOM 0 HB ILE A 32 -15.636 9.858 0.906 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -13.164 9.446 0.108 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -14.129 8.133 0.754 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -16.650 8.056 -0.527 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -17.380 9.652 -0.824 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -16.199 8.985 -1.977 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -12.902 7.400 -1.281 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -14.657 7.356 -1.573 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -13.678 8.690 -2.230 1.00 0.00 H new ATOM 480 N GLY A 33 -15.294 11.502 -3.000 1.00 0.00 N ATOM 481 CA GLY A 33 -14.896 11.542 -4.441 1.00 0.00 C ATOM 482 C GLY A 33 -14.609 12.968 -4.916 1.00 0.00 C ATOM 483 O GLY A 33 -14.146 13.160 -6.022 1.00 0.00 O ATOM 0 H GLY A 33 -16.263 11.762 -2.819 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -14.010 10.925 -4.590 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -15.691 11.110 -5.049 1.00 0.00 H new ATOM 487 N ASP A 34 -14.880 13.925 -4.069 1.00 0.00 N ATOM 488 CA ASP A 34 -14.648 15.357 -4.408 1.00 0.00 C ATOM 489 C ASP A 34 -13.433 15.798 -3.620 1.00 0.00 C ATOM 490 O ASP A 34 -12.559 16.441 -4.151 1.00 0.00 O ATOM 491 CB ASP A 34 -15.868 16.181 -4.008 1.00 0.00 C ATOM 492 CG ASP A 34 -17.136 15.710 -4.747 1.00 0.00 C ATOM 493 OD1 ASP A 34 -17.074 15.621 -5.963 1.00 0.00 O ATOM 494 OD2 ASP A 34 -18.101 15.466 -4.044 1.00 0.00 O ATOM 0 H ASP A 34 -15.261 13.769 -3.136 1.00 0.00 H new ATOM 0 HA ASP A 34 -14.486 15.494 -5.477 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -16.023 16.104 -2.932 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -15.686 17.233 -4.229 1.00 0.00 H new ATOM 499 N VAL A 35 -13.413 15.444 -2.368 1.00 0.00 N ATOM 500 CA VAL A 35 -12.286 15.781 -1.452 1.00 0.00 C ATOM 501 C VAL A 35 -11.027 15.227 -2.129 1.00 0.00 C ATOM 502 O VAL A 35 -9.971 15.827 -2.133 1.00 0.00 O ATOM 503 CB VAL A 35 -12.577 15.086 -0.092 1.00 0.00 C ATOM 504 CG1 VAL A 35 -11.352 15.067 0.830 1.00 0.00 C ATOM 505 CG2 VAL A 35 -13.711 15.834 0.640 1.00 0.00 C ATOM 0 H VAL A 35 -14.162 14.913 -1.923 1.00 0.00 H new ATOM 0 HA VAL A 35 -12.160 16.847 -1.265 1.00 0.00 H new ATOM 0 HB VAL A 35 -12.858 14.057 -0.317 1.00 0.00 H new ATOM 0 HG11 VAL A 35 -11.609 14.571 1.766 1.00 0.00 H new ATOM 0 HG12 VAL A 35 -10.539 14.527 0.344 1.00 0.00 H new ATOM 0 HG13 VAL A 35 -11.036 16.090 1.036 1.00 0.00 H new ATOM 0 HG21 VAL A 35 -13.913 15.345 1.593 1.00 0.00 H new ATOM 0 HG22 VAL A 35 -13.410 16.866 0.818 1.00 0.00 H new ATOM 0 HG23 VAL A 35 -14.612 15.820 0.026 1.00 0.00 H new ATOM 515 N ALA A 36 -11.246 14.072 -2.699 1.00 0.00 N ATOM 516 CA ALA A 36 -10.202 13.311 -3.416 1.00 0.00 C ATOM 517 C ALA A 36 -9.898 13.880 -4.793 1.00 0.00 C ATOM 518 O ALA A 36 -8.746 14.122 -5.091 1.00 0.00 O ATOM 519 CB ALA A 36 -10.694 11.882 -3.521 1.00 0.00 C ATOM 0 H ALA A 36 -12.155 13.610 -2.691 1.00 0.00 H new ATOM 0 HA ALA A 36 -9.264 13.372 -2.864 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -9.952 11.280 -4.046 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -10.850 11.476 -2.521 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -11.634 11.861 -4.072 1.00 0.00 H new ATOM 525 N LYS A 37 -10.901 14.087 -5.606 1.00 0.00 N ATOM 526 CA LYS A 37 -10.599 14.646 -6.960 1.00 0.00 C ATOM 527 C LYS A 37 -10.212 16.130 -6.891 1.00 0.00 C ATOM 528 O LYS A 37 -9.657 16.660 -7.831 1.00 0.00 O ATOM 529 CB LYS A 37 -11.830 14.483 -7.875 1.00 0.00 C ATOM 530 CG LYS A 37 -12.069 12.976 -8.138 1.00 0.00 C ATOM 531 CD LYS A 37 -13.344 12.771 -9.006 1.00 0.00 C ATOM 532 CE LYS A 37 -13.105 13.248 -10.452 1.00 0.00 C ATOM 533 NZ LYS A 37 -11.993 12.469 -11.071 1.00 0.00 N ATOM 0 H LYS A 37 -11.883 13.902 -5.404 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.751 14.094 -7.365 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -12.708 14.927 -7.406 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -11.671 15.009 -8.817 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -11.204 12.547 -8.644 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -12.178 12.448 -7.191 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -13.623 11.717 -9.007 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -14.178 13.321 -8.570 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -14.016 13.126 -11.039 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -12.862 14.311 -10.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -12.073 12.512 -12.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -11.081 12.873 -10.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -12.049 11.478 -10.761 1.00 0.00 H new ATOM 547 N LYS A 38 -10.490 16.762 -5.781 1.00 0.00 N ATOM 548 CA LYS A 38 -10.161 18.202 -5.623 1.00 0.00 C ATOM 549 C LYS A 38 -8.756 18.285 -5.068 1.00 0.00 C ATOM 550 O LYS A 38 -7.896 18.865 -5.698 1.00 0.00 O ATOM 551 CB LYS A 38 -11.197 18.834 -4.657 1.00 0.00 C ATOM 552 CG LYS A 38 -11.049 20.365 -4.504 1.00 0.00 C ATOM 553 CD LYS A 38 -9.861 20.764 -3.587 1.00 0.00 C ATOM 554 CE LYS A 38 -9.886 22.289 -3.398 1.00 0.00 C ATOM 555 NZ LYS A 38 -9.692 22.959 -4.715 1.00 0.00 N ATOM 0 H LYS A 38 -10.936 16.333 -4.970 1.00 0.00 H new ATOM 0 HA LYS A 38 -10.203 18.744 -6.568 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -12.201 18.609 -5.017 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -11.098 18.368 -3.676 1.00 0.00 H new ATOM 0 HG2 LYS A 38 -10.909 20.812 -5.488 1.00 0.00 H new ATOM 0 HG3 LYS A 38 -11.972 20.776 -4.095 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -9.940 20.261 -2.623 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -8.916 20.452 -4.033 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -10.835 22.596 -2.959 1.00 0.00 H new ATOM 0 HE3 LYS A 38 -9.101 22.593 -2.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 -9.018 23.744 -4.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -9.320 22.273 -5.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -10.603 23.329 -5.054 1.00 0.00 H new ATOM 569 N LEU A 39 -8.521 17.702 -3.919 1.00 0.00 N ATOM 570 CA LEU A 39 -7.143 17.783 -3.363 1.00 0.00 C ATOM 571 C LEU A 39 -6.215 16.985 -4.281 1.00 0.00 C ATOM 572 O LEU A 39 -5.042 17.275 -4.343 1.00 0.00 O ATOM 573 CB LEU A 39 -7.241 17.280 -1.888 1.00 0.00 C ATOM 574 CG LEU A 39 -6.827 15.847 -1.610 1.00 0.00 C ATOM 575 CD1 LEU A 39 -5.316 15.859 -1.422 1.00 0.00 C ATOM 576 CD2 LEU A 39 -7.445 15.395 -0.271 1.00 0.00 C ATOM 0 H LEU A 39 -9.202 17.189 -3.359 1.00 0.00 H new ATOM 0 HA LEU A 39 -6.716 18.786 -3.331 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -6.628 17.934 -1.268 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -8.273 17.403 -1.558 1.00 0.00 H new ATOM 0 HG LEU A 39 -7.146 15.188 -2.418 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -4.967 14.847 -1.218 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -4.839 16.232 -2.329 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -5.059 16.507 -0.584 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -7.152 14.366 -0.064 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -7.089 16.042 0.531 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -8.531 15.458 -0.332 1.00 0.00 H new ATOM 588 N GLY A 40 -6.732 16.010 -4.985 1.00 0.00 N ATOM 589 CA GLY A 40 -5.835 15.232 -5.895 1.00 0.00 C ATOM 590 C GLY A 40 -5.339 16.188 -6.975 1.00 0.00 C ATOM 591 O GLY A 40 -4.163 16.223 -7.275 1.00 0.00 O ATOM 0 H GLY A 40 -7.711 15.723 -4.972 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -4.996 14.812 -5.340 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.373 14.395 -6.341 1.00 0.00 H new ATOM 595 N GLU A 41 -6.236 16.956 -7.546 1.00 0.00 N ATOM 596 CA GLU A 41 -5.778 17.908 -8.594 1.00 0.00 C ATOM 597 C GLU A 41 -4.743 18.837 -7.963 1.00 0.00 C ATOM 598 O GLU A 41 -3.708 19.081 -8.550 1.00 0.00 O ATOM 599 CB GLU A 41 -6.957 18.724 -9.100 1.00 0.00 C ATOM 600 CG GLU A 41 -7.927 17.853 -9.940 1.00 0.00 C ATOM 601 CD GLU A 41 -7.356 17.567 -11.344 1.00 0.00 C ATOM 602 OE1 GLU A 41 -6.415 16.794 -11.426 1.00 0.00 O ATOM 603 OE2 GLU A 41 -7.900 18.145 -12.269 1.00 0.00 O ATOM 0 H GLU A 41 -7.234 16.964 -7.338 1.00 0.00 H new ATOM 0 HA GLU A 41 -5.344 17.367 -9.435 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -7.492 19.156 -8.255 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -6.594 19.555 -9.705 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -8.113 16.912 -9.423 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -8.887 18.361 -10.033 1.00 0.00 H new ATOM 610 N MET A 42 -5.062 19.315 -6.779 1.00 0.00 N ATOM 611 CA MET A 42 -4.137 20.239 -6.054 1.00 0.00 C ATOM 612 C MET A 42 -2.762 19.613 -5.952 1.00 0.00 C ATOM 613 O MET A 42 -1.780 20.259 -6.229 1.00 0.00 O ATOM 614 CB MET A 42 -4.686 20.499 -4.677 1.00 0.00 C ATOM 615 CG MET A 42 -6.038 21.235 -4.818 1.00 0.00 C ATOM 616 SD MET A 42 -6.009 22.965 -5.356 1.00 0.00 S ATOM 617 CE MET A 42 -6.434 22.725 -7.102 1.00 0.00 C ATOM 0 H MET A 42 -5.928 19.101 -6.285 1.00 0.00 H new ATOM 0 HA MET A 42 -4.054 21.180 -6.599 1.00 0.00 H new ATOM 0 HB2 MET A 42 -4.820 19.560 -4.139 1.00 0.00 H new ATOM 0 HB3 MET A 42 -3.986 21.101 -4.098 1.00 0.00 H new ATOM 0 HG2 MET A 42 -6.651 20.675 -5.524 1.00 0.00 H new ATOM 0 HG3 MET A 42 -6.544 21.193 -3.853 1.00 0.00 H new ATOM 0 HE1 MET A 42 -5.875 23.434 -7.713 1.00 0.00 H new ATOM 0 HE2 MET A 42 -6.180 21.708 -7.402 1.00 0.00 H new ATOM 0 HE3 MET A 42 -7.503 22.888 -7.242 1.00 0.00 H new ATOM 627 N TRP A 43 -2.739 18.377 -5.536 1.00 0.00 N ATOM 628 CA TRP A 43 -1.487 17.588 -5.391 1.00 0.00 C ATOM 629 C TRP A 43 -0.651 17.711 -6.665 1.00 0.00 C ATOM 630 O TRP A 43 0.534 17.979 -6.622 1.00 0.00 O ATOM 631 CB TRP A 43 -1.868 16.127 -5.144 1.00 0.00 C ATOM 632 CG TRP A 43 -0.612 15.287 -5.242 1.00 0.00 C ATOM 633 CD1 TRP A 43 -0.344 14.472 -6.281 1.00 0.00 C ATOM 634 CD2 TRP A 43 0.390 15.245 -4.353 1.00 0.00 C ATOM 635 NE1 TRP A 43 0.830 13.979 -5.955 1.00 0.00 N ATOM 636 CE2 TRP A 43 1.364 14.376 -4.811 1.00 0.00 C ATOM 637 CE3 TRP A 43 0.550 15.909 -3.146 1.00 0.00 C ATOM 638 CZ2 TRP A 43 2.512 14.170 -4.052 1.00 0.00 C ATOM 639 CZ3 TRP A 43 1.690 15.703 -2.384 1.00 0.00 C ATOM 640 CH2 TRP A 43 2.676 14.830 -2.838 1.00 0.00 C ATOM 0 H TRP A 43 -3.580 17.860 -5.279 1.00 0.00 H new ATOM 0 HA TRP A 43 -0.896 17.962 -4.555 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -2.325 16.014 -4.161 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -2.604 15.797 -5.877 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -0.942 14.274 -7.158 1.00 0.00 H new ATOM 0 HE1 TRP A 43 1.312 13.315 -6.561 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -0.215 16.588 -2.799 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 3.278 13.496 -4.406 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 1.813 16.217 -1.442 1.00 0.00 H new ATOM 0 HH2 TRP A 43 3.566 14.666 -2.249 1.00 0.00 H new ATOM 651 N ASN A 44 -1.338 17.512 -7.764 1.00 0.00 N ATOM 652 CA ASN A 44 -0.662 17.590 -9.096 1.00 0.00 C ATOM 653 C ASN A 44 -0.056 18.980 -9.398 1.00 0.00 C ATOM 654 O ASN A 44 0.624 19.163 -10.389 1.00 0.00 O ATOM 655 CB ASN A 44 -1.680 17.200 -10.210 1.00 0.00 C ATOM 656 CG ASN A 44 -2.263 15.810 -9.898 1.00 0.00 C ATOM 657 OD1 ASN A 44 -3.552 15.622 -9.973 1.00 0.00 O flip ATOM 658 ND2 ASN A 44 -1.547 14.880 -9.584 1.00 0.00 N flip ATOM 0 H ASN A 44 -2.335 17.299 -7.796 1.00 0.00 H new ATOM 0 HA ASN A 44 0.174 16.891 -9.073 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -2.479 17.939 -10.264 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -1.188 17.191 -11.182 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -0.538 15.012 -9.521 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -1.955 13.967 -9.383 1.00 0.00 H new ATOM 665 N ASN A 45 -0.347 19.907 -8.515 1.00 0.00 N ATOM 666 CA ASN A 45 0.140 21.321 -8.605 1.00 0.00 C ATOM 667 C ASN A 45 0.246 21.946 -7.184 1.00 0.00 C ATOM 668 O ASN A 45 -0.079 23.106 -7.002 1.00 0.00 O ATOM 669 CB ASN A 45 -0.858 22.128 -9.489 1.00 0.00 C ATOM 670 CG ASN A 45 -2.277 22.117 -8.872 1.00 0.00 C ATOM 671 OD1 ASN A 45 -2.525 22.679 -7.825 1.00 0.00 O ATOM 672 ND2 ASN A 45 -3.243 21.493 -9.485 1.00 0.00 N ATOM 0 H ASN A 45 -0.930 19.730 -7.697 1.00 0.00 H new ATOM 0 HA ASN A 45 1.133 21.348 -9.054 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -0.510 23.156 -9.592 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -0.890 21.701 -10.491 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -4.181 21.485 -9.083 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -3.061 21.013 -10.366 1.00 0.00 H new ATOM 679 N THR A 46 0.711 21.189 -6.213 1.00 0.00 N ATOM 680 CA THR A 46 0.815 21.762 -4.823 1.00 0.00 C ATOM 681 C THR A 46 1.944 22.790 -4.814 1.00 0.00 C ATOM 682 O THR A 46 1.751 23.924 -4.427 1.00 0.00 O ATOM 683 CB THR A 46 1.067 20.575 -3.791 1.00 0.00 C ATOM 684 OG1 THR A 46 1.264 21.215 -2.535 1.00 0.00 O ATOM 685 CG2 THR A 46 2.349 19.743 -3.984 1.00 0.00 C ATOM 0 H THR A 46 1.017 20.221 -6.315 1.00 0.00 H new ATOM 0 HA THR A 46 -0.105 22.264 -4.525 1.00 0.00 H new ATOM 0 HB THR A 46 0.223 19.895 -3.905 1.00 0.00 H new ATOM 0 HG1 THR A 46 1.916 20.708 -2.008 1.00 0.00 H new ATOM 0 HG21 THR A 46 2.400 18.970 -3.218 1.00 0.00 H new ATOM 0 HG22 THR A 46 2.335 19.277 -4.969 1.00 0.00 H new ATOM 0 HG23 THR A 46 3.220 20.393 -3.902 1.00 0.00 H new ATOM 693 N ALA A 47 3.090 22.348 -5.248 1.00 0.00 N ATOM 694 CA ALA A 47 4.292 23.218 -5.317 1.00 0.00 C ATOM 695 C ALA A 47 5.250 22.511 -6.261 1.00 0.00 C ATOM 696 O ALA A 47 5.755 23.094 -7.198 1.00 0.00 O ATOM 697 CB ALA A 47 4.955 23.361 -3.930 1.00 0.00 C ATOM 0 H ALA A 47 3.246 21.392 -5.567 1.00 0.00 H new ATOM 0 HA ALA A 47 4.030 24.220 -5.655 1.00 0.00 H new ATOM 0 HB1 ALA A 47 5.832 24.003 -4.010 1.00 0.00 H new ATOM 0 HB2 ALA A 47 4.245 23.803 -3.231 1.00 0.00 H new ATOM 0 HB3 ALA A 47 5.257 22.378 -3.568 1.00 0.00 H new ATOM 703 N ALA A 48 5.429 21.255 -5.922 1.00 0.00 N ATOM 704 CA ALA A 48 6.304 20.253 -6.606 1.00 0.00 C ATOM 705 C ALA A 48 7.432 20.086 -5.592 1.00 0.00 C ATOM 706 O ALA A 48 7.920 19.004 -5.334 1.00 0.00 O ATOM 707 CB ALA A 48 6.904 20.763 -7.939 1.00 0.00 C ATOM 0 H ALA A 48 4.951 20.853 -5.116 1.00 0.00 H new ATOM 0 HA ALA A 48 5.754 19.350 -6.871 1.00 0.00 H new ATOM 0 HB1 ALA A 48 7.527 19.984 -8.379 1.00 0.00 H new ATOM 0 HB2 ALA A 48 6.098 21.015 -8.628 1.00 0.00 H new ATOM 0 HB3 ALA A 48 7.510 21.649 -7.750 1.00 0.00 H new ATOM 713 N ASP A 49 7.777 21.225 -5.037 1.00 0.00 N ATOM 714 CA ASP A 49 8.854 21.321 -4.021 1.00 0.00 C ATOM 715 C ASP A 49 8.226 21.138 -2.620 1.00 0.00 C ATOM 716 O ASP A 49 8.825 21.465 -1.614 1.00 0.00 O ATOM 717 CB ASP A 49 9.517 22.712 -4.151 1.00 0.00 C ATOM 718 CG ASP A 49 9.983 22.970 -5.601 1.00 0.00 C ATOM 719 OD1 ASP A 49 9.115 23.124 -6.446 1.00 0.00 O ATOM 720 OD2 ASP A 49 11.188 22.997 -5.787 1.00 0.00 O ATOM 0 H ASP A 49 7.336 22.117 -5.260 1.00 0.00 H new ATOM 0 HA ASP A 49 9.611 20.550 -4.169 1.00 0.00 H new ATOM 0 HB2 ASP A 49 8.810 23.485 -3.849 1.00 0.00 H new ATOM 0 HB3 ASP A 49 10.369 22.777 -3.474 1.00 0.00 H new ATOM 725 N ASP A 50 7.023 20.614 -2.623 1.00 0.00 N ATOM 726 CA ASP A 50 6.241 20.346 -1.376 1.00 0.00 C ATOM 727 C ASP A 50 5.805 18.876 -1.435 1.00 0.00 C ATOM 728 O ASP A 50 5.334 18.316 -0.465 1.00 0.00 O ATOM 729 CB ASP A 50 4.993 21.249 -1.319 1.00 0.00 C ATOM 730 CG ASP A 50 4.152 20.894 -0.078 1.00 0.00 C ATOM 731 OD1 ASP A 50 4.659 21.111 1.011 1.00 0.00 O ATOM 732 OD2 ASP A 50 3.048 20.417 -0.287 1.00 0.00 O ATOM 0 H ASP A 50 6.532 20.351 -3.478 1.00 0.00 H new ATOM 0 HA ASP A 50 6.845 20.550 -0.492 1.00 0.00 H new ATOM 0 HB2 ASP A 50 5.292 22.297 -1.280 1.00 0.00 H new ATOM 0 HB3 ASP A 50 4.397 21.120 -2.223 1.00 0.00 H new ATOM 737 N LYS A 51 5.990 18.298 -2.595 1.00 0.00 N ATOM 738 CA LYS A 51 5.623 16.879 -2.818 1.00 0.00 C ATOM 739 C LYS A 51 6.835 16.105 -2.364 1.00 0.00 C ATOM 740 O LYS A 51 6.694 15.231 -1.542 1.00 0.00 O ATOM 741 CB LYS A 51 5.385 16.599 -4.296 1.00 0.00 C ATOM 742 CG LYS A 51 4.289 17.512 -4.839 1.00 0.00 C ATOM 743 CD LYS A 51 4.156 17.315 -6.354 1.00 0.00 C ATOM 744 CE LYS A 51 3.591 15.935 -6.667 1.00 0.00 C ATOM 745 NZ LYS A 51 3.507 15.731 -8.140 1.00 0.00 N ATOM 0 H LYS A 51 6.389 18.765 -3.409 1.00 0.00 H new ATOM 0 HA LYS A 51 4.709 16.613 -2.288 1.00 0.00 H new ATOM 0 HB2 LYS A 51 6.307 16.754 -4.856 1.00 0.00 H new ATOM 0 HB3 LYS A 51 5.100 15.556 -4.434 1.00 0.00 H new ATOM 0 HG2 LYS A 51 3.341 17.290 -4.349 1.00 0.00 H new ATOM 0 HG3 LYS A 51 4.526 18.553 -4.617 1.00 0.00 H new ATOM 0 HD2 LYS A 51 3.505 18.084 -6.770 1.00 0.00 H new ATOM 0 HD3 LYS A 51 5.130 17.431 -6.828 1.00 0.00 H new ATOM 0 HE2 LYS A 51 4.223 15.167 -6.222 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.602 15.830 -6.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 3.120 14.786 -8.338 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 2.885 16.454 -8.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 4.457 15.810 -8.556 1.00 0.00 H new ATOM 759 N GLN A 52 7.972 16.446 -2.921 1.00 0.00 N ATOM 760 CA GLN A 52 9.277 15.790 -2.587 1.00 0.00 C ATOM 761 C GLN A 52 9.310 15.098 -1.202 1.00 0.00 C ATOM 762 O GLN A 52 9.580 13.919 -1.166 1.00 0.00 O ATOM 763 CB GLN A 52 10.393 16.878 -2.696 1.00 0.00 C ATOM 764 CG GLN A 52 11.662 16.292 -3.362 1.00 0.00 C ATOM 765 CD GLN A 52 11.420 15.906 -4.842 1.00 0.00 C ATOM 766 OE1 GLN A 52 10.238 16.051 -5.387 1.00 0.00 O flip ATOM 767 NE2 GLN A 52 12.322 15.461 -5.522 1.00 0.00 N flip ATOM 0 H GLN A 52 8.051 17.183 -3.622 1.00 0.00 H new ATOM 0 HA GLN A 52 9.437 14.979 -3.297 1.00 0.00 H new ATOM 0 HB2 GLN A 52 10.028 17.724 -3.278 1.00 0.00 H new ATOM 0 HB3 GLN A 52 10.638 17.256 -1.703 1.00 0.00 H new ATOM 0 HG2 GLN A 52 12.470 17.022 -3.306 1.00 0.00 H new ATOM 0 HG3 GLN A 52 11.988 15.412 -2.807 1.00 0.00 H new ATOM 0 HE21 GLN A 52 13.251 15.339 -5.120 1.00 0.00 H new ATOM 0 HE22 GLN A 52 12.150 15.209 -6.495 1.00 0.00 H new ATOM 776 N PRO A 53 9.043 15.784 -0.107 1.00 0.00 N ATOM 777 CA PRO A 53 8.913 15.151 1.247 1.00 0.00 C ATOM 778 C PRO A 53 7.974 13.929 1.300 1.00 0.00 C ATOM 779 O PRO A 53 8.351 12.855 1.726 1.00 0.00 O ATOM 780 CB PRO A 53 8.443 16.300 2.152 1.00 0.00 C ATOM 781 CG PRO A 53 7.802 17.295 1.153 1.00 0.00 C ATOM 782 CD PRO A 53 8.798 17.251 -0.010 1.00 0.00 C ATOM 0 HA PRO A 53 9.861 14.719 1.566 1.00 0.00 H new ATOM 0 HB2 PRO A 53 7.725 15.958 2.897 1.00 0.00 H new ATOM 0 HB3 PRO A 53 9.274 16.752 2.694 1.00 0.00 H new ATOM 0 HG2 PRO A 53 6.803 16.983 0.849 1.00 0.00 H new ATOM 0 HG3 PRO A 53 7.709 18.296 1.575 1.00 0.00 H new ATOM 0 HD2 PRO A 53 8.380 17.663 -0.929 1.00 0.00 H new ATOM 0 HD3 PRO A 53 9.709 17.810 0.204 1.00 0.00 H new ATOM 790 N TYR A 54 6.769 14.150 0.844 1.00 0.00 N ATOM 791 CA TYR A 54 5.725 13.074 0.826 1.00 0.00 C ATOM 792 C TYR A 54 6.141 11.997 -0.172 1.00 0.00 C ATOM 793 O TYR A 54 6.133 10.817 0.116 1.00 0.00 O ATOM 794 CB TYR A 54 4.379 13.694 0.415 1.00 0.00 C ATOM 795 CG TYR A 54 3.898 14.730 1.450 1.00 0.00 C ATOM 796 CD1 TYR A 54 3.764 14.395 2.784 1.00 0.00 C ATOM 797 CD2 TYR A 54 3.587 16.016 1.055 1.00 0.00 C ATOM 798 CE1 TYR A 54 3.326 15.323 3.704 1.00 0.00 C ATOM 799 CE2 TYR A 54 3.149 16.948 1.975 1.00 0.00 C ATOM 800 CZ TYR A 54 3.015 16.608 3.307 1.00 0.00 C ATOM 801 OH TYR A 54 2.576 17.538 4.229 1.00 0.00 O ATOM 0 H TYR A 54 6.455 15.048 0.475 1.00 0.00 H new ATOM 0 HA TYR A 54 5.623 12.623 1.813 1.00 0.00 H new ATOM 0 HB2 TYR A 54 4.479 14.171 -0.560 1.00 0.00 H new ATOM 0 HB3 TYR A 54 3.631 12.908 0.310 1.00 0.00 H new ATOM 0 HD1 TYR A 54 4.005 13.394 3.110 1.00 0.00 H new ATOM 0 HD2 TYR A 54 3.687 16.296 0.017 1.00 0.00 H new ATOM 0 HE1 TYR A 54 3.225 15.043 4.742 1.00 0.00 H new ATOM 0 HE2 TYR A 54 2.910 17.950 1.651 1.00 0.00 H new ATOM 0 HH TYR A 54 2.404 18.391 3.777 1.00 0.00 H new ATOM 811 N GLU A 55 6.489 12.448 -1.343 1.00 0.00 N ATOM 812 CA GLU A 55 6.933 11.529 -2.433 1.00 0.00 C ATOM 813 C GLU A 55 8.043 10.581 -1.940 1.00 0.00 C ATOM 814 O GLU A 55 7.950 9.376 -2.058 1.00 0.00 O ATOM 815 CB GLU A 55 7.395 12.429 -3.594 1.00 0.00 C ATOM 816 CG GLU A 55 6.496 12.188 -4.822 1.00 0.00 C ATOM 817 CD GLU A 55 6.941 13.078 -5.997 1.00 0.00 C ATOM 818 OE1 GLU A 55 6.877 14.286 -5.830 1.00 0.00 O ATOM 819 OE2 GLU A 55 7.322 12.504 -7.004 1.00 0.00 O ATOM 0 H GLU A 55 6.485 13.436 -1.598 1.00 0.00 H new ATOM 0 HA GLU A 55 6.125 10.876 -2.764 1.00 0.00 H new ATOM 0 HB2 GLU A 55 7.349 13.477 -3.296 1.00 0.00 H new ATOM 0 HB3 GLU A 55 8.434 12.214 -3.843 1.00 0.00 H new ATOM 0 HG2 GLU A 55 6.543 11.139 -5.114 1.00 0.00 H new ATOM 0 HG3 GLU A 55 5.458 12.402 -4.568 1.00 0.00 H new ATOM 826 N LYS A 56 9.076 11.174 -1.404 1.00 0.00 N ATOM 827 CA LYS A 56 10.249 10.424 -0.860 1.00 0.00 C ATOM 828 C LYS A 56 9.738 9.321 0.084 1.00 0.00 C ATOM 829 O LYS A 56 10.259 8.220 0.123 1.00 0.00 O ATOM 830 CB LYS A 56 11.145 11.429 -0.106 1.00 0.00 C ATOM 831 CG LYS A 56 12.392 10.735 0.495 1.00 0.00 C ATOM 832 CD LYS A 56 13.196 11.771 1.312 1.00 0.00 C ATOM 833 CE LYS A 56 14.438 11.098 1.925 1.00 0.00 C ATOM 834 NZ LYS A 56 15.202 12.085 2.743 1.00 0.00 N ATOM 0 H LYS A 56 9.158 12.187 -1.317 1.00 0.00 H new ATOM 0 HA LYS A 56 10.827 9.954 -1.656 1.00 0.00 H new ATOM 0 HB2 LYS A 56 11.460 12.220 -0.787 1.00 0.00 H new ATOM 0 HB3 LYS A 56 10.572 11.903 0.690 1.00 0.00 H new ATOM 0 HG2 LYS A 56 12.090 9.904 1.133 1.00 0.00 H new ATOM 0 HG3 LYS A 56 13.011 10.319 -0.299 1.00 0.00 H new ATOM 0 HD2 LYS A 56 13.498 12.599 0.671 1.00 0.00 H new ATOM 0 HD3 LYS A 56 12.571 12.191 2.101 1.00 0.00 H new ATOM 0 HE2 LYS A 56 14.136 10.255 2.546 1.00 0.00 H new ATOM 0 HE3 LYS A 56 15.073 10.699 1.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 16.038 11.623 3.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 15.505 12.876 2.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 14.596 12.445 3.508 1.00 0.00 H new ATOM 848 N LYS A 57 8.706 9.672 0.815 1.00 0.00 N ATOM 849 CA LYS A 57 8.097 8.718 1.790 1.00 0.00 C ATOM 850 C LYS A 57 7.579 7.528 0.986 1.00 0.00 C ATOM 851 O LYS A 57 8.002 6.407 1.194 1.00 0.00 O ATOM 852 CB LYS A 57 6.926 9.417 2.536 1.00 0.00 C ATOM 853 CG LYS A 57 6.625 8.684 3.864 1.00 0.00 C ATOM 854 CD LYS A 57 7.668 9.080 4.949 1.00 0.00 C ATOM 855 CE LYS A 57 7.084 10.139 5.917 1.00 0.00 C ATOM 856 NZ LYS A 57 6.683 11.388 5.204 1.00 0.00 N ATOM 0 H LYS A 57 8.258 10.587 0.776 1.00 0.00 H new ATOM 0 HA LYS A 57 8.824 8.390 2.533 1.00 0.00 H new ATOM 0 HB2 LYS A 57 7.182 10.457 2.736 1.00 0.00 H new ATOM 0 HB3 LYS A 57 6.036 9.424 1.906 1.00 0.00 H new ATOM 0 HG2 LYS A 57 5.621 8.935 4.206 1.00 0.00 H new ATOM 0 HG3 LYS A 57 6.647 7.606 3.705 1.00 0.00 H new ATOM 0 HD2 LYS A 57 7.969 8.195 5.510 1.00 0.00 H new ATOM 0 HD3 LYS A 57 8.565 9.474 4.471 1.00 0.00 H new ATOM 0 HE2 LYS A 57 6.219 9.722 6.432 1.00 0.00 H new ATOM 0 HE3 LYS A 57 7.824 10.379 6.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 6.409 12.112 5.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 7.483 11.737 4.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 5.877 11.187 4.578 1.00 0.00 H new ATOM 870 N ALA A 58 6.670 7.826 0.089 1.00 0.00 N ATOM 871 CA ALA A 58 6.058 6.779 -0.791 1.00 0.00 C ATOM 872 C ALA A 58 7.114 5.751 -1.214 1.00 0.00 C ATOM 873 O ALA A 58 6.958 4.569 -0.993 1.00 0.00 O ATOM 874 CB ALA A 58 5.453 7.444 -2.041 1.00 0.00 C ATOM 0 H ALA A 58 6.319 8.770 -0.074 1.00 0.00 H new ATOM 0 HA ALA A 58 5.274 6.267 -0.234 1.00 0.00 H new ATOM 0 HB1 ALA A 58 5.008 6.681 -2.680 1.00 0.00 H new ATOM 0 HB2 ALA A 58 4.686 8.156 -1.739 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.236 7.966 -2.591 1.00 0.00 H new ATOM 880 N ALA A 59 8.165 6.256 -1.810 1.00 0.00 N ATOM 881 CA ALA A 59 9.294 5.387 -2.280 1.00 0.00 C ATOM 882 C ALA A 59 9.725 4.417 -1.162 1.00 0.00 C ATOM 883 O ALA A 59 9.617 3.219 -1.305 1.00 0.00 O ATOM 884 CB ALA A 59 10.473 6.286 -2.689 1.00 0.00 C ATOM 0 H ALA A 59 8.293 7.251 -1.995 1.00 0.00 H new ATOM 0 HA ALA A 59 8.969 4.795 -3.136 1.00 0.00 H new ATOM 0 HB1 ALA A 59 11.301 5.666 -3.033 1.00 0.00 H new ATOM 0 HB2 ALA A 59 10.161 6.953 -3.493 1.00 0.00 H new ATOM 0 HB3 ALA A 59 10.794 6.877 -1.832 1.00 0.00 H new ATOM 890 N LYS A 60 10.201 4.977 -0.078 1.00 0.00 N ATOM 891 CA LYS A 60 10.672 4.220 1.123 1.00 0.00 C ATOM 892 C LYS A 60 9.722 3.056 1.448 1.00 0.00 C ATOM 893 O LYS A 60 10.135 1.938 1.681 1.00 0.00 O ATOM 894 CB LYS A 60 10.750 5.225 2.287 1.00 0.00 C ATOM 895 CG LYS A 60 11.703 4.707 3.378 1.00 0.00 C ATOM 896 CD LYS A 60 11.737 5.735 4.530 1.00 0.00 C ATOM 897 CE LYS A 60 12.894 5.410 5.490 1.00 0.00 C ATOM 898 NZ LYS A 60 14.199 5.600 4.793 1.00 0.00 N ATOM 0 H LYS A 60 10.286 5.988 0.026 1.00 0.00 H new ATOM 0 HA LYS A 60 11.650 3.775 0.941 1.00 0.00 H new ATOM 0 HB2 LYS A 60 11.098 6.191 1.920 1.00 0.00 H new ATOM 0 HB3 LYS A 60 9.757 5.383 2.707 1.00 0.00 H new ATOM 0 HG2 LYS A 60 11.366 3.738 3.746 1.00 0.00 H new ATOM 0 HG3 LYS A 60 12.703 4.563 2.970 1.00 0.00 H new ATOM 0 HD2 LYS A 60 11.859 6.741 4.128 1.00 0.00 H new ATOM 0 HD3 LYS A 60 10.790 5.720 5.070 1.00 0.00 H new ATOM 0 HE2 LYS A 60 12.843 6.055 6.367 1.00 0.00 H new ATOM 0 HE3 LYS A 60 12.807 4.383 5.844 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 14.944 5.782 5.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 14.433 4.742 4.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 14.131 6.409 4.143 1.00 0.00 H new ATOM 912 N LEU A 61 8.451 3.358 1.451 1.00 0.00 N ATOM 913 CA LEU A 61 7.426 2.306 1.751 1.00 0.00 C ATOM 914 C LEU A 61 7.414 1.263 0.638 1.00 0.00 C ATOM 915 O LEU A 61 7.509 0.086 0.928 1.00 0.00 O ATOM 916 CB LEU A 61 6.064 2.989 1.889 1.00 0.00 C ATOM 917 CG LEU A 61 6.185 4.146 2.919 1.00 0.00 C ATOM 918 CD1 LEU A 61 4.799 4.727 3.166 1.00 0.00 C ATOM 919 CD2 LEU A 61 6.844 3.678 4.250 1.00 0.00 C ATOM 0 H LEU A 61 8.075 4.286 1.259 1.00 0.00 H new ATOM 0 HA LEU A 61 7.664 1.791 2.682 1.00 0.00 H new ATOM 0 HB2 LEU A 61 5.736 3.376 0.924 1.00 0.00 H new ATOM 0 HB3 LEU A 61 5.313 2.270 2.216 1.00 0.00 H new ATOM 0 HG LEU A 61 6.839 4.915 2.509 1.00 0.00 H new ATOM 0 HD11 LEU A 61 4.869 5.541 3.888 1.00 0.00 H new ATOM 0 HD12 LEU A 61 4.391 5.107 2.229 1.00 0.00 H new ATOM 0 HD13 LEU A 61 4.143 3.950 3.558 1.00 0.00 H new ATOM 0 HD21 LEU A 61 6.908 4.519 4.940 1.00 0.00 H new ATOM 0 HD22 LEU A 61 6.241 2.888 4.697 1.00 0.00 H new ATOM 0 HD23 LEU A 61 7.845 3.299 4.046 1.00 0.00 H new ATOM 931 N LYS A 62 7.283 1.706 -0.592 1.00 0.00 N ATOM 932 CA LYS A 62 7.273 0.773 -1.775 1.00 0.00 C ATOM 933 C LYS A 62 8.400 -0.237 -1.532 1.00 0.00 C ATOM 934 O LYS A 62 8.224 -1.435 -1.569 1.00 0.00 O ATOM 935 CB LYS A 62 7.561 1.552 -3.072 1.00 0.00 C ATOM 936 CG LYS A 62 6.479 2.631 -3.329 1.00 0.00 C ATOM 937 CD LYS A 62 5.572 2.217 -4.507 1.00 0.00 C ATOM 938 CE LYS A 62 6.372 2.268 -5.831 1.00 0.00 C ATOM 939 NZ LYS A 62 5.507 1.826 -6.960 1.00 0.00 N ATOM 0 H LYS A 62 7.181 2.692 -0.833 1.00 0.00 H new ATOM 0 HA LYS A 62 6.303 0.286 -1.881 1.00 0.00 H new ATOM 0 HB2 LYS A 62 8.541 2.024 -3.006 1.00 0.00 H new ATOM 0 HB3 LYS A 62 7.597 0.861 -3.914 1.00 0.00 H new ATOM 0 HG2 LYS A 62 5.877 2.772 -2.431 1.00 0.00 H new ATOM 0 HG3 LYS A 62 6.955 3.587 -3.547 1.00 0.00 H new ATOM 0 HD2 LYS A 62 5.186 1.211 -4.344 1.00 0.00 H new ATOM 0 HD3 LYS A 62 4.711 2.883 -4.566 1.00 0.00 H new ATOM 0 HE2 LYS A 62 6.731 3.281 -6.011 1.00 0.00 H new ATOM 0 HE3 LYS A 62 7.250 1.626 -5.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 62 6.049 1.862 -7.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 62 5.185 0.852 -6.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 62 4.682 2.455 -7.032 1.00 0.00 H new