USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 473 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 37 GLN : amide:sc= -0.641 X(o=-1,f=-0.58) USER MOD Set 1.2: A 40 GLN : amide:sc= -0.404 X(o=-1,f=-0.59) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.097) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 156:sc= -0.268 (180deg=-1.03) USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-0.91) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot -146:sc= 0.131 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 43 TYR OH : rot -173:sc= -0.435 USER MOD Single : A 47 HIS : no HD1:sc= -1.23 K(o=-1.2,f=-3.4!) USER MOD Single : A 48 HIS : no HD1:sc= -0.103 X(o=-0.1,f=-0.034) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 6.831 -8.992 -8.548 1.00 0.00 N ATOM 60 CA GLY A 7 5.785 -8.350 -7.773 1.00 0.00 C ATOM 61 C GLY A 7 4.398 -8.669 -8.295 1.00 0.00 C ATOM 62 O GLY A 7 4.234 -9.028 -9.461 1.00 0.00 O ATOM 0 HA2 GLY A 7 5.860 -8.668 -6.733 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.936 -7.271 -7.788 1.00 0.00 H new ATOM 66 N ARG A 8 3.398 -8.538 -7.430 1.00 0.00 N ATOM 67 CA ARG A 8 2.018 -8.817 -7.809 1.00 0.00 C ATOM 68 C ARG A 8 1.210 -7.526 -7.908 1.00 0.00 C ATOM 69 O ARG A 8 1.401 -6.585 -7.139 1.00 0.00 O ATOM 70 CB ARG A 8 1.369 -9.762 -6.796 1.00 0.00 C ATOM 71 CG ARG A 8 1.597 -11.233 -7.103 1.00 0.00 C ATOM 72 CD ARG A 8 1.105 -12.120 -5.970 1.00 0.00 C ATOM 73 NE ARG A 8 -0.348 -12.261 -5.975 1.00 0.00 N ATOM 74 CZ ARG A 8 -1.051 -12.673 -4.926 1.00 0.00 C ATOM 75 NH1 ARG A 8 -0.436 -12.983 -3.793 1.00 0.00 N ATOM 76 NH2 ARG A 8 -2.371 -12.775 -5.009 1.00 0.00 N ATOM 0 H ARG A 8 3.517 -8.240 -6.462 1.00 0.00 H new ATOM 0 HA ARG A 8 2.026 -9.296 -8.788 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.761 -9.542 -5.803 1.00 0.00 H new ATOM 0 HB3 ARG A 8 0.297 -9.568 -6.766 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.080 -11.498 -8.025 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.659 -11.411 -7.271 1.00 0.00 H new ATOM 0 HD2 ARG A 8 1.565 -13.105 -6.055 1.00 0.00 H new ATOM 0 HD3 ARG A 8 1.425 -11.700 -5.016 1.00 0.00 H new ATOM 0 HE ARG A 8 -0.851 -12.030 -6.832 1.00 0.00 H new ATOM 0 HH11 ARG A 8 0.579 -12.905 -3.726 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.978 -13.299 -2.989 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.847 -12.537 -5.879 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.910 -13.092 -4.203 1.00 0.00 H new ATOM 90 N PRO A 9 0.284 -7.480 -8.878 1.00 0.00 N ATOM 91 CA PRO A 9 -0.572 -6.311 -9.100 1.00 0.00 C ATOM 92 C PRO A 9 -1.591 -6.118 -7.983 1.00 0.00 C ATOM 93 O PRO A 9 -2.147 -7.085 -7.464 1.00 0.00 O ATOM 94 CB PRO A 9 -1.278 -6.635 -10.419 1.00 0.00 C ATOM 95 CG PRO A 9 -1.271 -8.122 -10.498 1.00 0.00 C ATOM 96 CD PRO A 9 0.002 -8.566 -9.832 1.00 0.00 C ATOM 0 HA PRO A 9 0.001 -5.384 -9.124 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.295 -6.243 -10.430 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.756 -6.191 -11.267 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.142 -8.544 -9.996 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.307 -8.458 -11.534 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.122 -9.523 -9.326 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.811 -8.688 -10.552 1.00 0.00 H new ATOM 104 N ALA A 10 -1.832 -4.863 -7.619 1.00 0.00 N ATOM 105 CA ALA A 10 -2.787 -4.544 -6.565 1.00 0.00 C ATOM 106 C ALA A 10 -3.436 -3.185 -6.805 1.00 0.00 C ATOM 107 O ALA A 10 -2.749 -2.192 -7.042 1.00 0.00 O ATOM 108 CB ALA A 10 -2.103 -4.571 -5.206 1.00 0.00 C ATOM 0 H ALA A 10 -1.379 -4.051 -8.038 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.572 -5.300 -6.580 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.828 -4.331 -4.429 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.693 -5.564 -5.025 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.297 -3.837 -5.190 1.00 0.00 H new ATOM 114 N ARG A 11 -4.763 -3.149 -6.744 1.00 0.00 N ATOM 115 CA ARG A 11 -5.505 -1.912 -6.957 1.00 0.00 C ATOM 116 C ARG A 11 -5.889 -1.272 -5.626 1.00 0.00 C ATOM 117 O ARG A 11 -6.523 -1.905 -4.782 1.00 0.00 O ATOM 118 CB ARG A 11 -6.762 -2.183 -7.787 1.00 0.00 C ATOM 119 CG ARG A 11 -7.249 -0.972 -8.566 1.00 0.00 C ATOM 120 CD ARG A 11 -8.638 -1.202 -9.141 1.00 0.00 C ATOM 121 NE ARG A 11 -9.637 -1.401 -8.095 1.00 0.00 N ATOM 122 CZ ARG A 11 -10.945 -1.277 -8.294 1.00 0.00 C ATOM 123 NH1 ARG A 11 -11.408 -0.957 -9.494 1.00 0.00 N ATOM 124 NH2 ARG A 11 -11.791 -1.474 -7.292 1.00 0.00 N ATOM 0 H ARG A 11 -5.347 -3.962 -6.549 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.861 -1.220 -7.500 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.559 -2.996 -8.484 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.558 -2.523 -7.125 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.264 -0.100 -7.913 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.551 -0.753 -9.374 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.922 -0.348 -9.756 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -8.620 -2.074 -9.795 1.00 0.00 H new ATOM 0 HE ARG A 11 -9.313 -1.649 -7.160 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.760 -0.805 -10.267 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -12.412 -0.862 -9.645 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.438 -1.721 -6.367 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -12.795 -1.379 -7.446 1.00 0.00 H new ATOM 138 N ALA A 12 -5.501 -0.014 -5.447 1.00 0.00 N ATOM 139 CA ALA A 12 -5.806 0.712 -4.220 1.00 0.00 C ATOM 140 C ALA A 12 -7.292 1.041 -4.132 1.00 0.00 C ATOM 141 O ALA A 12 -7.813 1.823 -4.928 1.00 0.00 O ATOM 142 CB ALA A 12 -4.975 1.984 -4.139 1.00 0.00 C ATOM 0 H ALA A 12 -4.975 0.524 -6.136 1.00 0.00 H new ATOM 0 HA ALA A 12 -5.552 0.072 -3.375 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -5.213 2.516 -3.218 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.916 1.728 -4.147 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.200 2.621 -4.994 1.00 0.00 H new ATOM 148 N LYS A 13 -7.970 0.440 -3.160 1.00 0.00 N ATOM 149 CA LYS A 13 -9.397 0.670 -2.967 1.00 0.00 C ATOM 150 C LYS A 13 -9.656 2.083 -2.453 1.00 0.00 C ATOM 151 O LYS A 13 -10.673 2.695 -2.777 1.00 0.00 O ATOM 152 CB LYS A 13 -9.971 -0.354 -1.986 1.00 0.00 C ATOM 153 CG LYS A 13 -10.050 -1.761 -2.552 1.00 0.00 C ATOM 154 CD LYS A 13 -11.301 -1.955 -3.393 1.00 0.00 C ATOM 155 CE LYS A 13 -12.516 -2.243 -2.525 1.00 0.00 C ATOM 156 NZ LYS A 13 -13.610 -2.891 -3.300 1.00 0.00 N ATOM 0 H LYS A 13 -7.554 -0.210 -2.493 1.00 0.00 H new ATOM 0 HA LYS A 13 -9.892 0.557 -3.932 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.356 -0.367 -1.086 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.969 -0.036 -1.685 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.167 -1.959 -3.160 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.044 -2.483 -1.736 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.482 -1.061 -3.989 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -11.148 -2.778 -4.091 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -12.226 -2.889 -1.697 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -12.881 -1.312 -2.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -14.420 -3.071 -2.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -13.905 -2.264 -4.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -13.270 -3.792 -3.694 1.00 0.00 H new ATOM 170 N PHE A 14 -8.729 2.595 -1.650 1.00 0.00 N ATOM 171 CA PHE A 14 -8.857 3.936 -1.092 1.00 0.00 C ATOM 172 C PHE A 14 -7.511 4.655 -1.091 1.00 0.00 C ATOM 173 O PHE A 14 -6.456 4.021 -1.087 1.00 0.00 O ATOM 174 CB PHE A 14 -9.412 3.867 0.332 1.00 0.00 C ATOM 175 CG PHE A 14 -10.579 2.933 0.476 1.00 0.00 C ATOM 176 CD1 PHE A 14 -10.377 1.581 0.703 1.00 0.00 C ATOM 177 CD2 PHE A 14 -11.878 3.406 0.383 1.00 0.00 C ATOM 178 CE1 PHE A 14 -11.449 0.718 0.837 1.00 0.00 C ATOM 179 CE2 PHE A 14 -12.954 2.548 0.516 1.00 0.00 C ATOM 180 CZ PHE A 14 -12.739 1.202 0.742 1.00 0.00 C ATOM 0 H PHE A 14 -7.881 2.101 -1.371 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.549 4.499 -1.718 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -8.618 3.550 1.008 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -9.716 4.866 0.644 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -9.370 1.197 0.776 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -12.052 4.457 0.205 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -11.278 -0.333 1.016 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -13.962 2.930 0.443 1.00 0.00 H new ATOM 0 HZ PHE A 14 -13.578 0.530 0.844 1.00 0.00 H new ATOM 190 N ASP A 15 -7.557 5.983 -1.095 1.00 0.00 N ATOM 191 CA ASP A 15 -6.343 6.790 -1.094 1.00 0.00 C ATOM 192 C ASP A 15 -5.587 6.634 0.222 1.00 0.00 C ATOM 193 O ASP A 15 -6.159 6.791 1.300 1.00 0.00 O ATOM 194 CB ASP A 15 -6.683 8.263 -1.329 1.00 0.00 C ATOM 195 CG ASP A 15 -7.440 8.874 -0.167 1.00 0.00 C ATOM 196 OD1 ASP A 15 -6.824 9.081 0.900 1.00 0.00 O ATOM 197 OD2 ASP A 15 -8.649 9.147 -0.324 1.00 0.00 O ATOM 0 H ASP A 15 -8.422 6.523 -1.099 1.00 0.00 H new ATOM 0 HA ASP A 15 -5.703 6.439 -1.904 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -5.763 8.823 -1.494 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -7.280 8.355 -2.236 1.00 0.00 H new ATOM 202 N PHE A 16 -4.299 6.322 0.125 1.00 0.00 N ATOM 203 CA PHE A 16 -3.465 6.142 1.307 1.00 0.00 C ATOM 204 C PHE A 16 -2.442 7.267 1.428 1.00 0.00 C ATOM 205 O PHE A 16 -1.877 7.718 0.432 1.00 0.00 O ATOM 206 CB PHE A 16 -2.749 4.791 1.252 1.00 0.00 C ATOM 207 CG PHE A 16 -1.927 4.497 2.474 1.00 0.00 C ATOM 208 CD1 PHE A 16 -0.697 5.106 2.660 1.00 0.00 C ATOM 209 CD2 PHE A 16 -2.385 3.612 3.437 1.00 0.00 C ATOM 210 CE1 PHE A 16 0.062 4.837 3.784 1.00 0.00 C ATOM 211 CE2 PHE A 16 -1.631 3.340 4.563 1.00 0.00 C ATOM 212 CZ PHE A 16 -0.407 3.953 4.737 1.00 0.00 C ATOM 0 H PHE A 16 -3.810 6.189 -0.760 1.00 0.00 H new ATOM 0 HA PHE A 16 -4.112 6.167 2.184 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -3.490 4.002 1.124 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.102 4.767 0.375 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -0.327 5.799 1.919 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -3.342 3.129 3.306 1.00 0.00 H new ATOM 0 HE1 PHE A 16 1.020 5.317 3.917 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -1.999 2.648 5.306 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.183 3.742 5.616 1.00 0.00 H new ATOM 222 N LYS A 17 -2.209 7.718 2.656 1.00 0.00 N ATOM 223 CA LYS A 17 -1.255 8.790 2.911 1.00 0.00 C ATOM 224 C LYS A 17 -0.080 8.287 3.744 1.00 0.00 C ATOM 225 O LYS A 17 -0.249 7.899 4.900 1.00 0.00 O ATOM 226 CB LYS A 17 -1.942 9.954 3.629 1.00 0.00 C ATOM 227 CG LYS A 17 -2.789 10.820 2.712 1.00 0.00 C ATOM 228 CD LYS A 17 -2.991 12.211 3.288 1.00 0.00 C ATOM 229 CE LYS A 17 -3.960 12.193 4.460 1.00 0.00 C ATOM 230 NZ LYS A 17 -4.438 13.561 4.805 1.00 0.00 N ATOM 0 H LYS A 17 -2.669 7.357 3.492 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.874 9.138 1.951 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.572 9.558 4.425 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.183 10.576 4.103 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.309 10.896 1.736 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.758 10.346 2.555 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.032 12.614 3.613 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.369 12.876 2.512 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.814 11.561 4.216 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.472 11.749 5.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.096 13.506 5.608 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.626 14.158 5.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.926 13.975 3.985 1.00 0.00 H new ATOM 244 N ALA A 18 1.109 8.299 3.151 1.00 0.00 N ATOM 245 CA ALA A 18 2.311 7.847 3.840 1.00 0.00 C ATOM 246 C ALA A 18 2.911 8.964 4.687 1.00 0.00 C ATOM 247 O ALA A 18 3.393 9.965 4.157 1.00 0.00 O ATOM 248 CB ALA A 18 3.334 7.335 2.837 1.00 0.00 C ATOM 0 H ALA A 18 1.266 8.617 2.195 1.00 0.00 H new ATOM 0 HA ALA A 18 2.032 7.031 4.506 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.227 7.001 3.366 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.910 6.501 2.278 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.600 8.136 2.147 1.00 0.00 H new ATOM 254 N GLN A 19 2.876 8.787 6.003 1.00 0.00 N ATOM 255 CA GLN A 19 3.416 9.782 6.922 1.00 0.00 C ATOM 256 C GLN A 19 4.937 9.847 6.823 1.00 0.00 C ATOM 257 O GLN A 19 5.530 10.922 6.910 1.00 0.00 O ATOM 258 CB GLN A 19 3.001 9.459 8.359 1.00 0.00 C ATOM 259 CG GLN A 19 1.497 9.488 8.578 1.00 0.00 C ATOM 260 CD GLN A 19 1.055 8.584 9.712 1.00 0.00 C ATOM 261 OE1 GLN A 19 1.750 8.447 10.719 1.00 0.00 O ATOM 262 NE2 GLN A 19 -0.107 7.960 9.554 1.00 0.00 N ATOM 0 H GLN A 19 2.480 7.964 6.457 1.00 0.00 H new ATOM 0 HA GLN A 19 3.010 10.754 6.643 1.00 0.00 H new ATOM 0 HB2 GLN A 19 3.380 8.472 8.625 1.00 0.00 H new ATOM 0 HB3 GLN A 19 3.472 10.174 9.034 1.00 0.00 H new ATOM 0 HG2 GLN A 19 1.184 10.510 8.790 1.00 0.00 H new ATOM 0 HG3 GLN A 19 0.994 9.185 7.660 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -0.651 8.103 8.703 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -0.455 7.338 10.284 1.00 0.00 H new ATOM 271 N THR A 20 5.563 8.689 6.639 1.00 0.00 N ATOM 272 CA THR A 20 7.014 8.613 6.529 1.00 0.00 C ATOM 273 C THR A 20 7.433 7.660 5.416 1.00 0.00 C ATOM 274 O THR A 20 6.590 7.035 4.770 1.00 0.00 O ATOM 275 CB THR A 20 7.655 8.152 7.852 1.00 0.00 C ATOM 276 OG1 THR A 20 7.008 6.964 8.321 1.00 0.00 O ATOM 277 CG2 THR A 20 7.556 9.241 8.910 1.00 0.00 C ATOM 0 H THR A 20 5.087 7.790 6.563 1.00 0.00 H new ATOM 0 HA THR A 20 7.365 9.618 6.294 1.00 0.00 H new ATOM 0 HB THR A 20 8.709 7.943 7.667 1.00 0.00 H new ATOM 0 HG1 THR A 20 7.422 6.676 9.161 1.00 0.00 H new ATOM 0 HG21 THR A 20 8.015 8.892 9.835 1.00 0.00 H new ATOM 0 HG22 THR A 20 8.074 10.135 8.562 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.508 9.477 9.092 1.00 0.00 H new ATOM 285 N LEU A 21 8.738 7.553 5.195 1.00 0.00 N ATOM 286 CA LEU A 21 9.269 6.675 4.158 1.00 0.00 C ATOM 287 C LEU A 21 8.774 5.245 4.350 1.00 0.00 C ATOM 288 O LEU A 21 8.364 4.585 3.395 1.00 0.00 O ATOM 289 CB LEU A 21 10.798 6.703 4.172 1.00 0.00 C ATOM 290 CG LEU A 21 11.497 5.630 3.336 1.00 0.00 C ATOM 291 CD1 LEU A 21 11.708 6.117 1.911 1.00 0.00 C ATOM 292 CD2 LEU A 21 12.825 5.240 3.971 1.00 0.00 C ATOM 0 H LEU A 21 9.448 8.063 5.720 1.00 0.00 H new ATOM 0 HA LEU A 21 8.914 7.037 3.193 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.127 7.681 3.820 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.134 6.607 5.205 1.00 0.00 H new ATOM 0 HG LEU A 21 10.859 4.747 3.305 1.00 0.00 H new ATOM 0 HD11 LEU A 21 12.207 5.340 1.331 1.00 0.00 H new ATOM 0 HD12 LEU A 21 10.743 6.345 1.458 1.00 0.00 H new ATOM 0 HD13 LEU A 21 12.326 7.015 1.921 1.00 0.00 H new ATOM 0 HD21 LEU A 21 13.309 4.476 3.363 1.00 0.00 H new ATOM 0 HD22 LEU A 21 13.470 6.116 4.033 1.00 0.00 H new ATOM 0 HD23 LEU A 21 12.648 4.848 4.973 1.00 0.00 H new ATOM 304 N LYS A 22 8.812 4.772 5.591 1.00 0.00 N ATOM 305 CA LYS A 22 8.364 3.422 5.911 1.00 0.00 C ATOM 306 C LYS A 22 7.091 3.076 5.145 1.00 0.00 C ATOM 307 O LYS A 22 6.968 1.984 4.590 1.00 0.00 O ATOM 308 CB LYS A 22 8.119 3.286 7.415 1.00 0.00 C ATOM 309 CG LYS A 22 7.792 1.869 7.853 1.00 0.00 C ATOM 310 CD LYS A 22 8.262 1.602 9.273 1.00 0.00 C ATOM 311 CE LYS A 22 9.697 1.099 9.301 1.00 0.00 C ATOM 312 NZ LYS A 22 10.678 2.219 9.259 1.00 0.00 N ATOM 0 H LYS A 22 9.149 5.305 6.393 1.00 0.00 H new ATOM 0 HA LYS A 22 9.148 2.726 5.613 1.00 0.00 H new ATOM 0 HB2 LYS A 22 9.004 3.628 7.951 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.299 3.944 7.702 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.716 1.706 7.788 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.263 1.159 7.173 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.185 2.517 9.861 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.608 0.866 9.741 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.858 0.509 10.203 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.866 0.436 8.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.579 1.907 9.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.834 2.507 8.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.307 3.026 9.800 1.00 0.00 H new ATOM 326 N GLU A 23 6.149 4.013 5.117 1.00 0.00 N ATOM 327 CA GLU A 23 4.886 3.805 4.418 1.00 0.00 C ATOM 328 C GLU A 23 4.942 4.389 3.009 1.00 0.00 C ATOM 329 O GLU A 23 5.814 5.199 2.695 1.00 0.00 O ATOM 330 CB GLU A 23 3.734 4.440 5.200 1.00 0.00 C ATOM 331 CG GLU A 23 3.218 3.573 6.336 1.00 0.00 C ATOM 332 CD GLU A 23 2.579 4.384 7.446 1.00 0.00 C ATOM 333 OE1 GLU A 23 3.319 4.884 8.318 1.00 0.00 O ATOM 334 OE2 GLU A 23 1.337 4.519 7.441 1.00 0.00 O ATOM 0 H GLU A 23 6.236 4.923 5.570 1.00 0.00 H new ATOM 0 HA GLU A 23 4.715 2.731 4.341 1.00 0.00 H new ATOM 0 HB2 GLU A 23 4.065 5.396 5.605 1.00 0.00 H new ATOM 0 HB3 GLU A 23 2.914 4.651 4.514 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.489 2.863 5.944 1.00 0.00 H new ATOM 0 HG3 GLU A 23 4.042 2.990 6.746 1.00 0.00 H new ATOM 341 N LEU A 24 4.006 3.971 2.165 1.00 0.00 N ATOM 342 CA LEU A 24 3.947 4.451 0.788 1.00 0.00 C ATOM 343 C LEU A 24 2.569 5.019 0.468 1.00 0.00 C ATOM 344 O LEU A 24 1.537 4.412 0.755 1.00 0.00 O ATOM 345 CB LEU A 24 4.282 3.317 -0.183 1.00 0.00 C ATOM 346 CG LEU A 24 4.261 3.678 -1.668 1.00 0.00 C ATOM 347 CD1 LEU A 24 5.639 4.130 -2.127 1.00 0.00 C ATOM 348 CD2 LEU A 24 3.782 2.495 -2.498 1.00 0.00 C ATOM 0 H LEU A 24 3.277 3.301 2.409 1.00 0.00 H new ATOM 0 HA LEU A 24 4.683 5.247 0.675 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.273 2.935 0.064 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.576 2.503 -0.017 1.00 0.00 H new ATOM 0 HG LEU A 24 3.564 4.503 -1.812 1.00 0.00 H new ATOM 0 HD11 LEU A 24 5.605 4.383 -3.187 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.944 5.006 -1.555 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.357 3.325 -1.969 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.773 2.770 -3.553 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.454 1.650 -2.349 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.775 2.217 -2.187 1.00 0.00 H new ATOM 360 N PRO A 25 2.548 6.213 -0.143 1.00 0.00 N ATOM 361 CA PRO A 25 1.303 6.889 -0.519 1.00 0.00 C ATOM 362 C PRO A 25 0.581 6.182 -1.661 1.00 0.00 C ATOM 363 O PRO A 25 1.213 5.589 -2.536 1.00 0.00 O ATOM 364 CB PRO A 25 1.772 8.277 -0.961 1.00 0.00 C ATOM 365 CG PRO A 25 3.183 8.080 -1.396 1.00 0.00 C ATOM 366 CD PRO A 25 3.739 6.995 -0.516 1.00 0.00 C ATOM 0 HA PRO A 25 0.586 6.908 0.302 1.00 0.00 H new ATOM 0 HB2 PRO A 25 1.157 8.662 -1.775 1.00 0.00 H new ATOM 0 HB3 PRO A 25 1.706 8.996 -0.144 1.00 0.00 H new ATOM 0 HG2 PRO A 25 3.231 7.794 -2.447 1.00 0.00 H new ATOM 0 HG3 PRO A 25 3.756 9.001 -1.290 1.00 0.00 H new ATOM 0 HD2 PRO A 25 4.471 6.384 -1.045 1.00 0.00 H new ATOM 0 HD3 PRO A 25 4.240 7.406 0.360 1.00 0.00 H new ATOM 374 N LEU A 26 -0.746 6.249 -1.647 1.00 0.00 N ATOM 375 CA LEU A 26 -1.554 5.615 -2.683 1.00 0.00 C ATOM 376 C LEU A 26 -2.822 6.419 -2.953 1.00 0.00 C ATOM 377 O LEU A 26 -3.190 7.295 -2.171 1.00 0.00 O ATOM 378 CB LEU A 26 -1.921 4.188 -2.270 1.00 0.00 C ATOM 379 CG LEU A 26 -0.763 3.308 -1.797 1.00 0.00 C ATOM 380 CD1 LEU A 26 -1.272 2.203 -0.885 1.00 0.00 C ATOM 381 CD2 LEU A 26 -0.019 2.721 -2.987 1.00 0.00 C ATOM 0 H LEU A 26 -1.285 6.735 -0.930 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.964 5.582 -3.599 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.661 4.241 -1.471 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.401 3.698 -3.117 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.068 3.927 -1.230 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.435 1.587 -0.558 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.759 2.644 -0.015 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.988 1.585 -1.427 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.802 2.098 -2.632 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.703 2.116 -3.581 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.379 3.528 -3.602 1.00 0.00 H new ATOM 393 N GLN A 27 -3.484 6.115 -4.064 1.00 0.00 N ATOM 394 CA GLN A 27 -4.711 6.809 -4.436 1.00 0.00 C ATOM 395 C GLN A 27 -5.783 5.820 -4.882 1.00 0.00 C ATOM 396 O GLN A 27 -5.476 4.713 -5.324 1.00 0.00 O ATOM 397 CB GLN A 27 -4.434 7.817 -5.553 1.00 0.00 C ATOM 398 CG GLN A 27 -4.037 9.194 -5.046 1.00 0.00 C ATOM 399 CD GLN A 27 -3.716 10.160 -6.169 1.00 0.00 C ATOM 400 OE1 GLN A 27 -3.433 9.749 -7.295 1.00 0.00 O ATOM 401 NE2 GLN A 27 -3.758 11.453 -5.869 1.00 0.00 N ATOM 0 H GLN A 27 -3.192 5.393 -4.722 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.077 7.342 -3.558 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.639 7.431 -6.191 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.324 7.911 -6.175 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.847 9.602 -4.442 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.169 9.100 -4.394 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.997 11.749 -4.923 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -3.551 12.150 -6.585 1.00 0.00 H new ATOM 410 N LYS A 28 -7.042 6.226 -4.764 1.00 0.00 N ATOM 411 CA LYS A 28 -8.161 5.377 -5.155 1.00 0.00 C ATOM 412 C LYS A 28 -8.039 4.956 -6.616 1.00 0.00 C ATOM 413 O LYS A 28 -8.343 5.729 -7.523 1.00 0.00 O ATOM 414 CB LYS A 28 -9.486 6.110 -4.934 1.00 0.00 C ATOM 415 CG LYS A 28 -10.708 5.225 -5.115 1.00 0.00 C ATOM 416 CD LYS A 28 -11.957 6.048 -5.380 1.00 0.00 C ATOM 417 CE LYS A 28 -12.988 5.258 -6.172 1.00 0.00 C ATOM 418 NZ LYS A 28 -13.753 4.320 -5.305 1.00 0.00 N ATOM 0 H LYS A 28 -7.314 7.139 -4.400 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.140 4.482 -4.533 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -9.497 6.529 -3.928 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.548 6.948 -5.628 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.541 4.538 -5.944 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.854 4.617 -4.222 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -12.391 6.367 -4.433 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.689 6.951 -5.929 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -13.678 5.947 -6.659 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.488 4.697 -6.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.445 3.800 -5.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.098 3.646 -4.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -14.251 4.857 -4.567 1.00 0.00 H new ATOM 432 N GLY A 29 -7.592 3.723 -6.837 1.00 0.00 N ATOM 433 CA GLY A 29 -7.440 3.220 -8.189 1.00 0.00 C ATOM 434 C GLY A 29 -6.009 3.307 -8.682 1.00 0.00 C ATOM 435 O GLY A 29 -5.759 3.717 -9.815 1.00 0.00 O ATOM 0 H GLY A 29 -7.333 3.064 -6.103 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.772 2.182 -8.227 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -8.087 3.786 -8.859 1.00 0.00 H new ATOM 439 N ASP A 30 -5.067 2.921 -7.828 1.00 0.00 N ATOM 440 CA ASP A 30 -3.652 2.957 -8.183 1.00 0.00 C ATOM 441 C ASP A 30 -3.090 1.546 -8.318 1.00 0.00 C ATOM 442 O ASP A 30 -3.376 0.672 -7.500 1.00 0.00 O ATOM 443 CB ASP A 30 -2.861 3.736 -7.131 1.00 0.00 C ATOM 444 CG ASP A 30 -3.117 5.229 -7.201 1.00 0.00 C ATOM 445 OD1 ASP A 30 -4.289 5.622 -7.383 1.00 0.00 O ATOM 446 OD2 ASP A 30 -2.147 6.004 -7.074 1.00 0.00 O ATOM 0 H ASP A 30 -5.257 2.580 -6.886 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.556 3.460 -9.145 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -3.125 3.371 -6.138 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -1.796 3.546 -7.267 1.00 0.00 H new ATOM 451 N ILE A 31 -2.289 1.331 -9.357 1.00 0.00 N ATOM 452 CA ILE A 31 -1.687 0.026 -9.599 1.00 0.00 C ATOM 453 C ILE A 31 -0.294 -0.059 -8.984 1.00 0.00 C ATOM 454 O ILE A 31 0.608 0.692 -9.355 1.00 0.00 O ATOM 455 CB ILE A 31 -1.589 -0.278 -11.106 1.00 0.00 C ATOM 456 CG1 ILE A 31 -2.940 -0.041 -11.785 1.00 0.00 C ATOM 457 CG2 ILE A 31 -1.122 -1.708 -11.329 1.00 0.00 C ATOM 458 CD1 ILE A 31 -4.018 -1.002 -11.336 1.00 0.00 C ATOM 0 H ILE A 31 -2.042 2.044 -10.044 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.336 -0.713 -9.129 1.00 0.00 H new ATOM 0 HB ILE A 31 -0.857 0.396 -11.551 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.266 0.979 -11.581 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.815 -0.126 -12.864 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -1.058 -1.907 -12.399 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.141 -1.845 -10.875 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -1.832 -2.398 -10.873 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -4.948 -0.775 -11.858 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -3.713 -2.023 -11.564 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.171 -0.901 -10.262 1.00 0.00 H new ATOM 470 N VAL A 32 -0.125 -0.981 -8.041 1.00 0.00 N ATOM 471 CA VAL A 32 1.159 -1.168 -7.376 1.00 0.00 C ATOM 472 C VAL A 32 1.624 -2.616 -7.475 1.00 0.00 C ATOM 473 O VAL A 32 0.820 -3.525 -7.683 1.00 0.00 O ATOM 474 CB VAL A 32 1.085 -0.765 -5.891 1.00 0.00 C ATOM 475 CG1 VAL A 32 0.629 0.679 -5.752 1.00 0.00 C ATOM 476 CG2 VAL A 32 0.158 -1.701 -5.131 1.00 0.00 C ATOM 0 H VAL A 32 -0.861 -1.610 -7.721 1.00 0.00 H new ATOM 0 HA VAL A 32 1.876 -0.524 -7.885 1.00 0.00 H new ATOM 0 HB VAL A 32 2.082 -0.849 -5.459 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.583 0.946 -4.696 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.336 1.334 -6.261 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -0.359 0.793 -6.199 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.118 -1.402 -4.084 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.842 -1.651 -5.562 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.533 -2.722 -5.202 1.00 0.00 H new ATOM 486 N TYR A 33 2.927 -2.825 -7.325 1.00 0.00 N ATOM 487 CA TYR A 33 3.501 -4.163 -7.400 1.00 0.00 C ATOM 488 C TYR A 33 4.066 -4.590 -6.049 1.00 0.00 C ATOM 489 O TYR A 33 5.055 -4.030 -5.573 1.00 0.00 O ATOM 490 CB TYR A 33 4.600 -4.211 -8.463 1.00 0.00 C ATOM 491 CG TYR A 33 4.084 -4.507 -9.854 1.00 0.00 C ATOM 492 CD1 TYR A 33 3.614 -5.771 -10.188 1.00 0.00 C ATOM 493 CD2 TYR A 33 4.066 -3.521 -10.833 1.00 0.00 C ATOM 494 CE1 TYR A 33 3.143 -6.045 -11.457 1.00 0.00 C ATOM 495 CE2 TYR A 33 3.596 -3.786 -12.105 1.00 0.00 C ATOM 496 CZ TYR A 33 3.136 -5.050 -12.412 1.00 0.00 C ATOM 497 OH TYR A 33 2.666 -5.319 -13.677 1.00 0.00 O ATOM 0 H TYR A 33 3.606 -2.084 -7.151 1.00 0.00 H new ATOM 0 HA TYR A 33 2.707 -4.856 -7.677 1.00 0.00 H new ATOM 0 HB2 TYR A 33 5.125 -3.256 -8.475 1.00 0.00 H new ATOM 0 HB3 TYR A 33 5.329 -4.972 -8.185 1.00 0.00 H new ATOM 0 HD1 TYR A 33 3.617 -6.553 -9.443 1.00 0.00 H new ATOM 0 HD2 TYR A 33 4.426 -2.531 -10.596 1.00 0.00 H new ATOM 0 HE1 TYR A 33 2.782 -7.033 -11.700 1.00 0.00 H new ATOM 0 HE2 TYR A 33 3.589 -3.008 -12.854 1.00 0.00 H new ATOM 0 HH TYR A 33 2.729 -4.511 -14.228 1.00 0.00 H new ATOM 507 N ILE A 34 3.432 -5.585 -5.437 1.00 0.00 N ATOM 508 CA ILE A 34 3.872 -6.088 -4.142 1.00 0.00 C ATOM 509 C ILE A 34 4.979 -7.125 -4.303 1.00 0.00 C ATOM 510 O ILE A 34 4.770 -8.186 -4.891 1.00 0.00 O ATOM 511 CB ILE A 34 2.706 -6.717 -3.357 1.00 0.00 C ATOM 512 CG1 ILE A 34 1.554 -5.718 -3.225 1.00 0.00 C ATOM 513 CG2 ILE A 34 3.177 -7.175 -1.985 1.00 0.00 C ATOM 514 CD1 ILE A 34 0.193 -6.373 -3.151 1.00 0.00 C ATOM 0 H ILE A 34 2.612 -6.058 -5.817 1.00 0.00 H new ATOM 0 HA ILE A 34 4.255 -5.233 -3.585 1.00 0.00 H new ATOM 0 HB ILE A 34 2.346 -7.588 -3.905 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.707 -5.115 -2.330 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.575 -5.037 -4.076 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.341 -7.617 -1.442 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.968 -7.916 -2.101 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.560 -6.320 -1.428 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.576 -5.606 -3.058 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.019 -6.954 -4.057 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.153 -7.033 -2.284 1.00 0.00 H new ATOM 526 N TYR A 35 6.157 -6.811 -3.774 1.00 0.00 N ATOM 527 CA TYR A 35 7.298 -7.714 -3.859 1.00 0.00 C ATOM 528 C TYR A 35 7.271 -8.734 -2.725 1.00 0.00 C ATOM 529 O TYR A 35 7.560 -9.914 -2.927 1.00 0.00 O ATOM 530 CB TYR A 35 8.606 -6.923 -3.817 1.00 0.00 C ATOM 531 CG TYR A 35 8.652 -5.776 -4.801 1.00 0.00 C ATOM 532 CD1 TYR A 35 8.519 -6.000 -6.166 1.00 0.00 C ATOM 533 CD2 TYR A 35 8.828 -4.468 -4.366 1.00 0.00 C ATOM 534 CE1 TYR A 35 8.561 -4.955 -7.069 1.00 0.00 C ATOM 535 CE2 TYR A 35 8.870 -3.417 -5.262 1.00 0.00 C ATOM 536 CZ TYR A 35 8.737 -3.665 -6.612 1.00 0.00 C ATOM 537 OH TYR A 35 8.778 -2.622 -7.508 1.00 0.00 O ATOM 0 H TYR A 35 6.346 -5.938 -3.282 1.00 0.00 H new ATOM 0 HA TYR A 35 7.235 -8.249 -4.807 1.00 0.00 H new ATOM 0 HB2 TYR A 35 8.753 -6.533 -2.810 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.436 -7.599 -4.021 1.00 0.00 H new ATOM 0 HD1 TYR A 35 8.380 -7.008 -6.527 1.00 0.00 H new ATOM 0 HD2 TYR A 35 8.934 -4.270 -3.310 1.00 0.00 H new ATOM 0 HE1 TYR A 35 8.457 -5.147 -8.127 1.00 0.00 H new ATOM 0 HE2 TYR A 35 9.006 -2.406 -4.907 1.00 0.00 H new ATOM 0 HH TYR A 35 9.394 -1.934 -7.181 1.00 0.00 H new ATOM 547 N LYS A 36 6.920 -8.271 -1.530 1.00 0.00 N ATOM 548 CA LYS A 36 6.852 -9.141 -0.362 1.00 0.00 C ATOM 549 C LYS A 36 5.655 -8.784 0.513 1.00 0.00 C ATOM 550 O LYS A 36 4.960 -7.801 0.257 1.00 0.00 O ATOM 551 CB LYS A 36 8.143 -9.035 0.454 1.00 0.00 C ATOM 552 CG LYS A 36 8.347 -7.674 1.096 1.00 0.00 C ATOM 553 CD LYS A 36 9.476 -7.701 2.113 1.00 0.00 C ATOM 554 CE LYS A 36 9.019 -8.292 3.438 1.00 0.00 C ATOM 555 NZ LYS A 36 10.169 -8.616 4.327 1.00 0.00 N ATOM 0 H LYS A 36 6.678 -7.298 -1.345 1.00 0.00 H new ATOM 0 HA LYS A 36 6.732 -10.167 -0.710 1.00 0.00 H new ATOM 0 HB2 LYS A 36 8.134 -9.797 1.233 1.00 0.00 H new ATOM 0 HB3 LYS A 36 8.992 -9.252 -0.195 1.00 0.00 H new ATOM 0 HG2 LYS A 36 8.568 -6.936 0.325 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.424 -7.359 1.583 1.00 0.00 H new ATOM 0 HD2 LYS A 36 10.307 -8.286 1.720 1.00 0.00 H new ATOM 0 HD3 LYS A 36 9.847 -6.689 2.274 1.00 0.00 H new ATOM 0 HE2 LYS A 36 8.358 -7.586 3.942 1.00 0.00 H new ATOM 0 HE3 LYS A 36 8.438 -9.195 3.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 9.816 -9.016 5.220 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 10.787 -9.309 3.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 10.709 -7.750 4.526 1.00 0.00 H new ATOM 569 N GLN A 37 5.422 -9.587 1.546 1.00 0.00 N ATOM 570 CA GLN A 37 4.308 -9.354 2.458 1.00 0.00 C ATOM 571 C GLN A 37 4.813 -9.041 3.863 1.00 0.00 C ATOM 572 O GLN A 37 5.307 -9.923 4.566 1.00 0.00 O ATOM 573 CB GLN A 37 3.387 -10.575 2.494 1.00 0.00 C ATOM 574 CG GLN A 37 2.166 -10.389 3.380 1.00 0.00 C ATOM 575 CD GLN A 37 1.330 -11.649 3.493 1.00 0.00 C ATOM 576 OE1 GLN A 37 1.157 -12.382 2.519 1.00 0.00 O ATOM 577 NE2 GLN A 37 0.805 -11.907 4.685 1.00 0.00 N ATOM 0 H GLN A 37 5.989 -10.404 1.772 1.00 0.00 H new ATOM 0 HA GLN A 37 3.745 -8.495 2.094 1.00 0.00 H new ATOM 0 HB2 GLN A 37 3.059 -10.802 1.480 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.954 -11.437 2.846 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.487 -10.080 4.375 1.00 0.00 H new ATOM 0 HG3 GLN A 37 1.550 -9.584 2.979 1.00 0.00 H new ATOM 0 HE21 GLN A 37 0.974 -11.272 5.465 1.00 0.00 H new ATOM 0 HE22 GLN A 37 0.233 -12.740 4.821 1.00 0.00 H new ATOM 586 N ILE A 38 4.684 -7.781 4.265 1.00 0.00 N ATOM 587 CA ILE A 38 5.127 -7.353 5.586 1.00 0.00 C ATOM 588 C ILE A 38 4.428 -8.148 6.684 1.00 0.00 C ATOM 589 O ILE A 38 5.074 -8.840 7.471 1.00 0.00 O ATOM 590 CB ILE A 38 4.864 -5.852 5.808 1.00 0.00 C ATOM 591 CG1 ILE A 38 5.639 -5.019 4.785 1.00 0.00 C ATOM 592 CG2 ILE A 38 5.248 -5.451 7.225 1.00 0.00 C ATOM 593 CD1 ILE A 38 7.134 -5.015 5.017 1.00 0.00 C ATOM 0 H ILE A 38 4.277 -7.039 3.695 1.00 0.00 H new ATOM 0 HA ILE A 38 6.200 -7.537 5.635 1.00 0.00 H new ATOM 0 HB ILE A 38 3.799 -5.661 5.673 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.436 -5.404 3.786 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.273 -3.993 4.812 1.00 0.00 H new ATOM 0 HG21 ILE A 38 5.056 -4.387 7.367 1.00 0.00 H new ATOM 0 HG22 ILE A 38 4.656 -6.024 7.938 1.00 0.00 H new ATOM 0 HG23 ILE A 38 6.307 -5.654 7.386 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.619 -4.405 4.255 1.00 0.00 H new ATOM 0 HD12 ILE A 38 7.348 -4.602 6.003 1.00 0.00 H new ATOM 0 HD13 ILE A 38 7.514 -6.035 4.961 1.00 0.00 H new ATOM 605 N ASP A 39 3.104 -8.045 6.730 1.00 0.00 N ATOM 606 CA ASP A 39 2.316 -8.756 7.730 1.00 0.00 C ATOM 607 C ASP A 39 1.037 -9.316 7.116 1.00 0.00 C ATOM 608 O ASP A 39 0.748 -9.085 5.942 1.00 0.00 O ATOM 609 CB ASP A 39 1.972 -7.827 8.895 1.00 0.00 C ATOM 610 CG ASP A 39 3.104 -7.713 9.898 1.00 0.00 C ATOM 611 OD1 ASP A 39 3.331 -8.684 10.650 1.00 0.00 O ATOM 612 OD2 ASP A 39 3.763 -6.653 9.931 1.00 0.00 O ATOM 0 H ASP A 39 2.554 -7.476 6.086 1.00 0.00 H new ATOM 0 HA ASP A 39 2.914 -9.588 8.103 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.732 -6.837 8.508 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.079 -8.197 9.399 1.00 0.00 H new ATOM 617 N GLN A 40 0.276 -10.055 7.917 1.00 0.00 N ATOM 618 CA GLN A 40 -0.971 -10.649 7.451 1.00 0.00 C ATOM 619 C GLN A 40 -1.978 -9.571 7.067 1.00 0.00 C ATOM 620 O GLN A 40 -3.005 -9.857 6.453 1.00 0.00 O ATOM 621 CB GLN A 40 -1.564 -11.556 8.531 1.00 0.00 C ATOM 622 CG GLN A 40 -0.947 -12.945 8.566 1.00 0.00 C ATOM 623 CD GLN A 40 -1.153 -13.707 7.272 1.00 0.00 C ATOM 624 OE1 GLN A 40 -2.274 -13.822 6.778 1.00 0.00 O ATOM 625 NE2 GLN A 40 -0.068 -14.233 6.716 1.00 0.00 N ATOM 0 H GLN A 40 0.501 -10.256 8.891 1.00 0.00 H new ATOM 0 HA GLN A 40 -0.750 -11.246 6.566 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -1.430 -11.084 9.504 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -2.638 -11.649 8.367 1.00 0.00 H new ATOM 0 HG2 GLN A 40 0.121 -12.859 8.767 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -1.382 -13.511 9.390 1.00 0.00 H new ATOM 0 HE21 GLN A 40 0.842 -14.113 7.161 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -0.145 -14.757 5.844 1.00 0.00 H new ATOM 634 N ASN A 41 -1.676 -8.329 7.432 1.00 0.00 N ATOM 635 CA ASN A 41 -2.556 -7.207 7.126 1.00 0.00 C ATOM 636 C ASN A 41 -1.771 -6.052 6.512 1.00 0.00 C ATOM 637 O ASN A 41 -2.226 -4.908 6.515 1.00 0.00 O ATOM 638 CB ASN A 41 -3.274 -6.734 8.392 1.00 0.00 C ATOM 639 CG ASN A 41 -4.532 -7.531 8.676 1.00 0.00 C ATOM 640 OD1 ASN A 41 -4.477 -8.612 9.262 1.00 0.00 O ATOM 641 ND2 ASN A 41 -5.675 -6.999 8.259 1.00 0.00 N ATOM 0 H ASN A 41 -0.829 -8.074 7.940 1.00 0.00 H new ATOM 0 HA ASN A 41 -3.297 -7.546 6.402 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.597 -6.815 9.242 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.531 -5.680 8.288 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.555 -7.489 8.421 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -5.673 -6.100 7.777 1.00 0.00 H new ATOM 648 N TRP A 42 -0.592 -6.360 5.985 1.00 0.00 N ATOM 649 CA TRP A 42 0.256 -5.348 5.366 1.00 0.00 C ATOM 650 C TRP A 42 0.967 -5.909 4.139 1.00 0.00 C ATOM 651 O TRP A 42 0.935 -7.114 3.889 1.00 0.00 O ATOM 652 CB TRP A 42 1.284 -4.828 6.373 1.00 0.00 C ATOM 653 CG TRP A 42 0.681 -3.988 7.457 1.00 0.00 C ATOM 654 CD1 TRP A 42 0.162 -4.427 8.642 1.00 0.00 C ATOM 655 CD2 TRP A 42 0.532 -2.564 7.455 1.00 0.00 C ATOM 656 NE1 TRP A 42 -0.300 -3.361 9.376 1.00 0.00 N ATOM 657 CE2 TRP A 42 -0.084 -2.207 8.671 1.00 0.00 C ATOM 658 CE3 TRP A 42 0.862 -1.555 6.546 1.00 0.00 C ATOM 659 CZ2 TRP A 42 -0.377 -0.886 8.997 1.00 0.00 C ATOM 660 CZ3 TRP A 42 0.570 -0.244 6.871 1.00 0.00 C ATOM 661 CH2 TRP A 42 -0.043 0.081 8.088 1.00 0.00 C ATOM 0 H TRP A 42 -0.201 -7.302 5.974 1.00 0.00 H new ATOM 0 HA TRP A 42 -0.380 -4.522 5.048 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.800 -5.675 6.824 1.00 0.00 H new ATOM 0 HB3 TRP A 42 2.035 -4.242 5.844 1.00 0.00 H new ATOM 0 HD1 TRP A 42 0.121 -5.460 8.956 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -0.734 -3.420 10.297 1.00 0.00 H new ATOM 0 HE3 TRP A 42 1.337 -1.796 5.606 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -0.851 -0.633 9.934 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 0.819 0.543 6.175 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -0.256 1.115 8.313 1.00 0.00 H new ATOM 672 N TYR A 43 1.607 -5.029 3.377 1.00 0.00 N ATOM 673 CA TYR A 43 2.324 -5.437 2.175 1.00 0.00 C ATOM 674 C TYR A 43 3.476 -4.482 1.877 1.00 0.00 C ATOM 675 O TYR A 43 3.665 -3.485 2.572 1.00 0.00 O ATOM 676 CB TYR A 43 1.370 -5.492 0.981 1.00 0.00 C ATOM 677 CG TYR A 43 0.580 -6.778 0.895 1.00 0.00 C ATOM 678 CD1 TYR A 43 1.221 -8.002 0.746 1.00 0.00 C ATOM 679 CD2 TYR A 43 -0.808 -6.770 0.963 1.00 0.00 C ATOM 680 CE1 TYR A 43 0.503 -9.179 0.667 1.00 0.00 C ATOM 681 CE2 TYR A 43 -1.534 -7.943 0.886 1.00 0.00 C ATOM 682 CZ TYR A 43 -0.874 -9.145 0.737 1.00 0.00 C ATOM 683 OH TYR A 43 -1.592 -10.316 0.659 1.00 0.00 O ATOM 0 H TYR A 43 1.644 -4.028 3.571 1.00 0.00 H new ATOM 0 HA TYR A 43 2.736 -6.431 2.348 1.00 0.00 H new ATOM 0 HB2 TYR A 43 0.677 -4.653 1.042 1.00 0.00 H new ATOM 0 HB3 TYR A 43 1.943 -5.366 0.063 1.00 0.00 H new ATOM 0 HD1 TYR A 43 2.299 -8.033 0.691 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -1.328 -5.831 1.078 1.00 0.00 H new ATOM 0 HE1 TYR A 43 1.017 -10.122 0.551 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -2.612 -7.919 0.942 1.00 0.00 H new ATOM 0 HH TYR A 43 -2.549 -10.110 0.613 1.00 0.00 H new ATOM 693 N GLU A 44 4.242 -4.796 0.837 1.00 0.00 N ATOM 694 CA GLU A 44 5.376 -3.967 0.446 1.00 0.00 C ATOM 695 C GLU A 44 5.536 -3.945 -1.071 1.00 0.00 C ATOM 696 O GLU A 44 5.660 -4.990 -1.708 1.00 0.00 O ATOM 697 CB GLU A 44 6.661 -4.481 1.099 1.00 0.00 C ATOM 698 CG GLU A 44 7.927 -4.005 0.407 1.00 0.00 C ATOM 699 CD GLU A 44 9.182 -4.342 1.189 1.00 0.00 C ATOM 700 OE1 GLU A 44 9.145 -4.259 2.434 1.00 0.00 O ATOM 701 OE2 GLU A 44 10.200 -4.690 0.555 1.00 0.00 O ATOM 0 H GLU A 44 4.098 -5.618 0.250 1.00 0.00 H new ATOM 0 HA GLU A 44 5.185 -2.950 0.788 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.683 -4.160 2.140 1.00 0.00 H new ATOM 0 HB3 GLU A 44 6.646 -5.571 1.102 1.00 0.00 H new ATOM 0 HG2 GLU A 44 7.988 -4.458 -0.583 1.00 0.00 H new ATOM 0 HG3 GLU A 44 7.873 -2.926 0.261 1.00 0.00 H new ATOM 708 N GLY A 45 5.533 -2.745 -1.643 1.00 0.00 N ATOM 709 CA GLY A 45 5.678 -2.608 -3.081 1.00 0.00 C ATOM 710 C GLY A 45 6.286 -1.277 -3.478 1.00 0.00 C ATOM 711 O GLY A 45 6.888 -0.592 -2.652 1.00 0.00 O ATOM 0 H GLY A 45 5.433 -1.865 -1.137 1.00 0.00 H new ATOM 0 HA2 GLY A 45 6.303 -3.417 -3.459 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.701 -2.713 -3.553 1.00 0.00 H new ATOM 715 N GLU A 46 6.129 -0.912 -4.747 1.00 0.00 N ATOM 716 CA GLU A 46 6.671 0.344 -5.251 1.00 0.00 C ATOM 717 C GLU A 46 5.573 1.193 -5.887 1.00 0.00 C ATOM 718 O GLU A 46 4.586 0.667 -6.403 1.00 0.00 O ATOM 719 CB GLU A 46 7.778 0.075 -6.272 1.00 0.00 C ATOM 720 CG GLU A 46 8.317 1.333 -6.932 1.00 0.00 C ATOM 721 CD GLU A 46 9.325 1.033 -8.024 1.00 0.00 C ATOM 722 OE1 GLU A 46 10.028 0.006 -7.916 1.00 0.00 O ATOM 723 OE2 GLU A 46 9.411 1.824 -8.987 1.00 0.00 O ATOM 0 H GLU A 46 5.632 -1.467 -5.443 1.00 0.00 H new ATOM 0 HA GLU A 46 7.090 0.893 -4.408 1.00 0.00 H new ATOM 0 HB2 GLU A 46 8.598 -0.445 -5.777 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.395 -0.594 -7.043 1.00 0.00 H new ATOM 0 HG2 GLU A 46 7.488 1.901 -7.354 1.00 0.00 H new ATOM 0 HG3 GLU A 46 8.783 1.964 -6.176 1.00 0.00 H new ATOM 730 N HIS A 47 5.753 2.510 -5.846 1.00 0.00 N ATOM 731 CA HIS A 47 4.779 3.432 -6.418 1.00 0.00 C ATOM 732 C HIS A 47 5.430 4.771 -6.754 1.00 0.00 C ATOM 733 O HIS A 47 5.772 5.548 -5.862 1.00 0.00 O ATOM 734 CB HIS A 47 3.617 3.647 -5.447 1.00 0.00 C ATOM 735 CG HIS A 47 2.472 4.406 -6.042 1.00 0.00 C ATOM 736 ND1 HIS A 47 2.559 5.731 -6.415 1.00 0.00 N ATOM 737 CD2 HIS A 47 1.207 4.019 -6.330 1.00 0.00 C ATOM 738 CE1 HIS A 47 1.398 6.126 -6.905 1.00 0.00 C ATOM 739 NE2 HIS A 47 0.560 5.105 -6.865 1.00 0.00 N ATOM 0 H HIS A 47 6.564 2.962 -5.423 1.00 0.00 H new ATOM 0 HA HIS A 47 4.397 2.992 -7.339 1.00 0.00 H new ATOM 0 HB2 HIS A 47 3.259 2.677 -5.102 1.00 0.00 H new ATOM 0 HB3 HIS A 47 3.981 4.183 -4.571 1.00 0.00 H new ATOM 0 HD2 HIS A 47 0.785 3.038 -6.169 1.00 0.00 H new ATOM 0 HE1 HIS A 47 1.172 7.115 -7.275 1.00 0.00 H new ATOM 0 HE2 HIS A 47 -0.410 5.121 -7.180 1.00 0.00 H new ATOM 748 N HIS A 48 5.600 5.033 -8.046 1.00 0.00 N ATOM 749 CA HIS A 48 6.211 6.277 -8.500 1.00 0.00 C ATOM 750 C HIS A 48 7.640 6.401 -7.982 1.00 0.00 C ATOM 751 O HIS A 48 7.999 7.396 -7.354 1.00 0.00 O ATOM 752 CB HIS A 48 5.382 7.475 -8.037 1.00 0.00 C ATOM 753 CG HIS A 48 5.721 8.749 -8.748 1.00 0.00 C ATOM 754 ND1 HIS A 48 5.563 9.994 -8.178 1.00 0.00 N ATOM 755 CD2 HIS A 48 6.214 8.965 -9.990 1.00 0.00 C ATOM 756 CE1 HIS A 48 5.943 10.922 -9.039 1.00 0.00 C ATOM 757 NE2 HIS A 48 6.342 10.323 -10.146 1.00 0.00 N ATOM 0 H HIS A 48 5.323 4.401 -8.797 1.00 0.00 H new ATOM 0 HA HIS A 48 6.239 6.263 -9.590 1.00 0.00 H new ATOM 0 HB2 HIS A 48 4.325 7.255 -8.187 1.00 0.00 H new ATOM 0 HB3 HIS A 48 5.529 7.616 -6.966 1.00 0.00 H new ATOM 0 HD2 HIS A 48 6.461 8.210 -10.722 1.00 0.00 H new ATOM 0 HE1 HIS A 48 5.929 11.988 -8.867 1.00 0.00 H new ATOM 0 HE2 HIS A 48 6.689 10.793 -10.982 1.00 0.00 H new ATOM 766 N GLY A 49 8.452 5.382 -8.249 1.00 0.00 N ATOM 767 CA GLY A 49 9.832 5.397 -7.801 1.00 0.00 C ATOM 768 C GLY A 49 9.952 5.471 -6.292 1.00 0.00 C ATOM 769 O GLY A 49 10.951 5.962 -5.765 1.00 0.00 O ATOM 0 H GLY A 49 8.179 4.547 -8.767 1.00 0.00 H new ATOM 0 HA2 GLY A 49 10.336 4.499 -8.159 1.00 0.00 H new ATOM 0 HA3 GLY A 49 10.346 6.250 -8.245 1.00 0.00 H new ATOM 773 N ARG A 50 8.931 4.985 -5.594 1.00 0.00 N ATOM 774 CA ARG A 50 8.924 5.002 -4.136 1.00 0.00 C ATOM 775 C ARG A 50 8.554 3.631 -3.579 1.00 0.00 C ATOM 776 O ARG A 50 7.500 3.081 -3.902 1.00 0.00 O ATOM 777 CB ARG A 50 7.943 6.056 -3.621 1.00 0.00 C ATOM 778 CG ARG A 50 8.322 6.631 -2.266 1.00 0.00 C ATOM 779 CD ARG A 50 7.646 7.970 -2.020 1.00 0.00 C ATOM 780 NE ARG A 50 8.339 9.066 -2.692 1.00 0.00 N ATOM 781 CZ ARG A 50 9.434 9.646 -2.213 1.00 0.00 C ATOM 782 NH1 ARG A 50 9.958 9.236 -1.066 1.00 0.00 N ATOM 783 NH2 ARG A 50 10.008 10.637 -2.883 1.00 0.00 N ATOM 0 H ARG A 50 8.097 4.574 -6.015 1.00 0.00 H new ATOM 0 HA ARG A 50 9.928 5.255 -3.796 1.00 0.00 H new ATOM 0 HB2 ARG A 50 7.881 6.868 -4.346 1.00 0.00 H new ATOM 0 HB3 ARG A 50 6.949 5.613 -3.553 1.00 0.00 H new ATOM 0 HG2 ARG A 50 8.040 5.930 -1.480 1.00 0.00 H new ATOM 0 HG3 ARG A 50 9.404 6.753 -2.211 1.00 0.00 H new ATOM 0 HD2 ARG A 50 6.615 7.925 -2.370 1.00 0.00 H new ATOM 0 HD3 ARG A 50 7.611 8.167 -0.948 1.00 0.00 H new ATOM 0 HE ARG A 50 7.962 9.405 -3.577 1.00 0.00 H new ATOM 0 HH11 ARG A 50 9.520 8.473 -0.549 1.00 0.00 H new ATOM 0 HH12 ARG A 50 10.799 9.683 -0.701 1.00 0.00 H new ATOM 0 HH21 ARG A 50 9.609 10.954 -3.766 1.00 0.00 H new ATOM 0 HH22 ARG A 50 10.849 11.082 -2.515 1.00 0.00 H new ATOM 797 N VAL A 51 9.427 3.083 -2.739 1.00 0.00 N ATOM 798 CA VAL A 51 9.191 1.776 -2.136 1.00 0.00 C ATOM 799 C VAL A 51 8.829 1.909 -0.662 1.00 0.00 C ATOM 800 O VAL A 51 9.470 2.651 0.082 1.00 0.00 O ATOM 801 CB VAL A 51 10.427 0.866 -2.270 1.00 0.00 C ATOM 802 CG1 VAL A 51 10.210 -0.441 -1.523 1.00 0.00 C ATOM 803 CG2 VAL A 51 10.740 0.606 -3.736 1.00 0.00 C ATOM 0 H VAL A 51 10.304 3.524 -2.461 1.00 0.00 H new ATOM 0 HA VAL A 51 8.356 1.325 -2.673 1.00 0.00 H new ATOM 0 HB VAL A 51 11.282 1.374 -1.824 1.00 0.00 H new ATOM 0 HG11 VAL A 51 11.093 -1.071 -1.629 1.00 0.00 H new ATOM 0 HG12 VAL A 51 10.037 -0.232 -0.467 1.00 0.00 H new ATOM 0 HG13 VAL A 51 9.344 -0.957 -1.937 1.00 0.00 H new ATOM 0 HG21 VAL A 51 11.616 -0.038 -3.812 1.00 0.00 H new ATOM 0 HG22 VAL A 51 9.888 0.118 -4.209 1.00 0.00 H new ATOM 0 HG23 VAL A 51 10.941 1.552 -4.239 1.00 0.00 H new ATOM 813 N GLY A 52 7.795 1.184 -0.244 1.00 0.00 N ATOM 814 CA GLY A 52 7.365 1.235 1.141 1.00 0.00 C ATOM 815 C GLY A 52 6.324 0.182 1.463 1.00 0.00 C ATOM 816 O GLY A 52 6.069 -0.715 0.659 1.00 0.00 O ATOM 0 H GLY A 52 7.248 0.563 -0.840 1.00 0.00 H new ATOM 0 HA2 GLY A 52 8.229 1.099 1.792 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.957 2.223 1.356 1.00 0.00 H new ATOM 820 N ILE A 53 5.722 0.288 2.643 1.00 0.00 N ATOM 821 CA ILE A 53 4.704 -0.663 3.070 1.00 0.00 C ATOM 822 C ILE A 53 3.321 -0.021 3.080 1.00 0.00 C ATOM 823 O ILE A 53 3.193 1.204 3.071 1.00 0.00 O ATOM 824 CB ILE A 53 5.008 -1.223 4.472 1.00 0.00 C ATOM 825 CG1 ILE A 53 4.872 -0.121 5.525 1.00 0.00 C ATOM 826 CG2 ILE A 53 6.403 -1.829 4.510 1.00 0.00 C ATOM 827 CD1 ILE A 53 4.524 -0.641 6.902 1.00 0.00 C ATOM 0 H ILE A 53 5.922 1.024 3.321 1.00 0.00 H new ATOM 0 HA ILE A 53 4.717 -1.482 2.351 1.00 0.00 H new ATOM 0 HB ILE A 53 4.286 -2.008 4.698 1.00 0.00 H new ATOM 0 HG12 ILE A 53 5.808 0.434 5.581 1.00 0.00 H new ATOM 0 HG13 ILE A 53 4.103 0.582 5.206 1.00 0.00 H new ATOM 0 HG21 ILE A 53 6.603 -2.220 5.508 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.468 -2.638 3.783 1.00 0.00 H new ATOM 0 HG23 ILE A 53 7.139 -1.063 4.267 1.00 0.00 H new ATOM 0 HD11 ILE A 53 4.444 0.195 7.597 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.573 -1.171 6.861 1.00 0.00 H new ATOM 0 HD13 ILE A 53 5.305 -1.322 7.242 1.00 0.00 H new ATOM 839 N PHE A 54 2.287 -0.855 3.101 1.00 0.00 N ATOM 840 CA PHE A 54 0.912 -0.369 3.114 1.00 0.00 C ATOM 841 C PHE A 54 -0.056 -1.485 3.494 1.00 0.00 C ATOM 842 O PHE A 54 0.196 -2.667 3.259 1.00 0.00 O ATOM 843 CB PHE A 54 0.538 0.202 1.744 1.00 0.00 C ATOM 844 CG PHE A 54 0.927 -0.688 0.598 1.00 0.00 C ATOM 845 CD1 PHE A 54 0.080 -1.696 0.167 1.00 0.00 C ATOM 846 CD2 PHE A 54 2.140 -0.516 -0.049 1.00 0.00 C ATOM 847 CE1 PHE A 54 0.434 -2.516 -0.888 1.00 0.00 C ATOM 848 CE2 PHE A 54 2.500 -1.332 -1.104 1.00 0.00 C ATOM 849 CZ PHE A 54 1.647 -2.334 -1.524 1.00 0.00 C ATOM 0 H PHE A 54 2.375 -1.871 3.109 1.00 0.00 H new ATOM 0 HA PHE A 54 0.839 0.421 3.862 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -0.538 0.373 1.712 1.00 0.00 H new ATOM 0 HB3 PHE A 54 1.019 1.172 1.620 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -0.869 -1.843 0.662 1.00 0.00 H new ATOM 0 HD2 PHE A 54 2.812 0.265 0.275 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -0.236 -3.297 -1.214 1.00 0.00 H new ATOM 0 HE2 PHE A 54 3.448 -1.187 -1.600 1.00 0.00 H new ATOM 0 HZ PHE A 54 1.928 -2.974 -2.348 1.00 0.00 H new ATOM 859 N PRO A 55 -1.192 -1.103 4.097 1.00 0.00 N ATOM 860 CA PRO A 55 -2.221 -2.055 4.523 1.00 0.00 C ATOM 861 C PRO A 55 -2.947 -2.691 3.342 1.00 0.00 C ATOM 862 O PRO A 55 -3.242 -2.024 2.350 1.00 0.00 O ATOM 863 CB PRO A 55 -3.185 -1.193 5.341 1.00 0.00 C ATOM 864 CG PRO A 55 -3.004 0.187 4.810 1.00 0.00 C ATOM 865 CD PRO A 55 -1.558 0.289 4.408 1.00 0.00 C ATOM 0 HA PRO A 55 -1.797 -2.891 5.080 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -4.215 -1.530 5.223 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -2.953 -1.241 6.405 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -3.660 0.367 3.958 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -3.253 0.932 5.566 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -1.426 0.942 3.545 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -0.945 0.696 5.212 1.00 0.00 H new ATOM 873 N ARG A 56 -3.232 -3.985 3.456 1.00 0.00 N ATOM 874 CA ARG A 56 -3.922 -4.711 2.397 1.00 0.00 C ATOM 875 C ARG A 56 -5.376 -4.260 2.287 1.00 0.00 C ATOM 876 O ARG A 56 -5.901 -4.080 1.188 1.00 0.00 O ATOM 877 CB ARG A 56 -3.863 -6.217 2.659 1.00 0.00 C ATOM 878 CG ARG A 56 -4.820 -7.023 1.796 1.00 0.00 C ATOM 879 CD ARG A 56 -6.231 -7.003 2.362 1.00 0.00 C ATOM 880 NE ARG A 56 -6.968 -8.221 2.037 1.00 0.00 N ATOM 881 CZ ARG A 56 -7.361 -8.537 0.808 1.00 0.00 C ATOM 882 NH1 ARG A 56 -7.087 -7.728 -0.207 1.00 0.00 N ATOM 883 NH2 ARG A 56 -8.028 -9.663 0.592 1.00 0.00 N ATOM 0 H ARG A 56 -2.996 -4.551 4.271 1.00 0.00 H new ATOM 0 HA ARG A 56 -3.419 -4.493 1.455 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -2.846 -6.568 2.484 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -4.089 -6.404 3.709 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -4.827 -6.619 0.784 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -4.469 -8.053 1.726 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -6.186 -6.885 3.445 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -6.767 -6.139 1.969 1.00 0.00 H new ATOM 0 HE ARG A 56 -7.193 -8.865 2.795 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -6.574 -6.862 -0.044 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -7.390 -7.972 -1.150 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -8.240 -10.288 1.370 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -8.329 -9.904 -0.352 1.00 0.00 H new ATOM 897 N THR A 57 -6.022 -4.079 3.435 1.00 0.00 N ATOM 898 CA THR A 57 -7.415 -3.652 3.469 1.00 0.00 C ATOM 899 C THR A 57 -7.630 -2.411 2.610 1.00 0.00 C ATOM 900 O THR A 57 -8.754 -2.111 2.205 1.00 0.00 O ATOM 901 CB THR A 57 -7.876 -3.353 4.908 1.00 0.00 C ATOM 902 OG1 THR A 57 -9.291 -3.131 4.933 1.00 0.00 O ATOM 903 CG2 THR A 57 -7.156 -2.134 5.465 1.00 0.00 C ATOM 0 H THR A 57 -5.602 -4.222 4.354 1.00 0.00 H new ATOM 0 HA THR A 57 -8.008 -4.475 3.069 1.00 0.00 H new ATOM 0 HB THR A 57 -7.633 -4.214 5.530 1.00 0.00 H new ATOM 0 HG1 THR A 57 -9.576 -2.943 5.851 1.00 0.00 H new ATOM 0 HG21 THR A 57 -7.498 -1.943 6.482 1.00 0.00 H new ATOM 0 HG22 THR A 57 -6.082 -2.318 5.472 1.00 0.00 H new ATOM 0 HG23 THR A 57 -7.372 -1.267 4.840 1.00 0.00 H new ATOM 911 N TYR A 58 -6.547 -1.692 2.336 1.00 0.00 N ATOM 912 CA TYR A 58 -6.618 -0.481 1.527 1.00 0.00 C ATOM 913 C TYR A 58 -6.539 -0.815 0.040 1.00 0.00 C ATOM 914 O TYR A 58 -7.136 -0.132 -0.793 1.00 0.00 O ATOM 915 CB TYR A 58 -5.489 0.478 1.906 1.00 0.00 C ATOM 916 CG TYR A 58 -5.856 1.434 3.019 1.00 0.00 C ATOM 917 CD1 TYR A 58 -5.965 0.994 4.332 1.00 0.00 C ATOM 918 CD2 TYR A 58 -6.094 2.778 2.757 1.00 0.00 C ATOM 919 CE1 TYR A 58 -6.300 1.864 5.352 1.00 0.00 C ATOM 920 CE2 TYR A 58 -6.428 3.655 3.770 1.00 0.00 C ATOM 921 CZ TYR A 58 -6.530 3.193 5.066 1.00 0.00 C ATOM 922 OH TYR A 58 -6.864 4.064 6.078 1.00 0.00 O ATOM 0 H TYR A 58 -5.610 -1.927 2.662 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.576 0.001 1.723 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -4.617 -0.102 2.209 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -5.200 1.052 1.026 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -5.785 -0.046 4.560 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -6.016 3.143 1.743 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -6.381 1.505 6.367 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -6.608 4.697 3.549 1.00 0.00 H new ATOM 0 HH TYR A 58 -6.991 4.962 5.708 1.00 0.00 H new ATOM 932 N ILE A 59 -5.800 -1.870 -0.284 1.00 0.00 N ATOM 933 CA ILE A 59 -5.643 -2.296 -1.670 1.00 0.00 C ATOM 934 C ILE A 59 -6.359 -3.618 -1.922 1.00 0.00 C ATOM 935 O ILE A 59 -6.888 -4.234 -0.998 1.00 0.00 O ATOM 936 CB ILE A 59 -4.158 -2.448 -2.048 1.00 0.00 C ATOM 937 CG1 ILE A 59 -3.553 -3.665 -1.345 1.00 0.00 C ATOM 938 CG2 ILE A 59 -3.388 -1.185 -1.690 1.00 0.00 C ATOM 939 CD1 ILE A 59 -3.710 -4.952 -2.123 1.00 0.00 C ATOM 0 H ILE A 59 -5.300 -2.446 0.394 1.00 0.00 H new ATOM 0 HA ILE A 59 -6.089 -1.520 -2.292 1.00 0.00 H new ATOM 0 HB ILE A 59 -4.086 -2.601 -3.125 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -2.493 -3.483 -1.169 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -4.023 -3.781 -0.368 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -2.340 -1.308 -1.963 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -3.807 -0.337 -2.232 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -3.465 -1.004 -0.618 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -3.258 -5.772 -1.565 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -4.769 -5.158 -2.276 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -3.216 -4.855 -3.090 1.00 0.00 H new ATOM 951 N GLU A 60 -6.368 -4.049 -3.180 1.00 0.00 N ATOM 952 CA GLU A 60 -7.018 -5.300 -3.553 1.00 0.00 C ATOM 953 C GLU A 60 -6.165 -6.081 -4.548 1.00 0.00 C ATOM 954 O GLU A 60 -5.869 -5.598 -5.642 1.00 0.00 O ATOM 955 CB GLU A 60 -8.398 -5.024 -4.154 1.00 0.00 C ATOM 956 CG GLU A 60 -9.014 -6.230 -4.843 1.00 0.00 C ATOM 957 CD GLU A 60 -9.509 -7.274 -3.861 1.00 0.00 C ATOM 958 OE1 GLU A 60 -10.655 -7.143 -3.383 1.00 0.00 O ATOM 959 OE2 GLU A 60 -8.750 -8.222 -3.570 1.00 0.00 O ATOM 0 H GLU A 60 -5.933 -3.551 -3.957 1.00 0.00 H new ATOM 0 HA GLU A 60 -7.136 -5.901 -2.651 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -9.068 -4.686 -3.364 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -8.316 -4.208 -4.872 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -9.845 -5.902 -5.468 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -8.276 -6.681 -5.506 1.00 0.00 H new ATOM 966 N LEU A 61 -5.772 -7.289 -4.161 1.00 0.00 N ATOM 967 CA LEU A 61 -4.952 -8.138 -5.019 1.00 0.00 C ATOM 968 C LEU A 61 -5.738 -8.598 -6.242 1.00 0.00 C ATOM 969 O LEU A 61 -6.863 -9.086 -6.123 1.00 0.00 O ATOM 970 CB LEU A 61 -4.448 -9.352 -4.236 1.00 0.00 C ATOM 971 CG LEU A 61 -3.251 -9.108 -3.316 1.00 0.00 C ATOM 972 CD1 LEU A 61 -3.296 -10.047 -2.121 1.00 0.00 C ATOM 973 CD2 LEU A 61 -1.947 -9.277 -4.081 1.00 0.00 C ATOM 0 H LEU A 61 -6.007 -7.703 -3.259 1.00 0.00 H new ATOM 0 HA LEU A 61 -4.098 -7.552 -5.359 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -5.271 -9.738 -3.634 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -4.180 -10.133 -4.948 1.00 0.00 H new ATOM 0 HG LEU A 61 -3.303 -8.083 -2.948 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -2.436 -9.859 -1.478 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -4.214 -9.877 -1.559 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -3.270 -11.080 -2.469 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -1.106 -9.100 -3.410 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -1.887 -10.290 -4.478 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -1.912 -8.562 -4.903 1.00 0.00 H new ATOM 985 N LEU A 62 -5.138 -8.443 -7.417 1.00 0.00 N ATOM 986 CA LEU A 62 -5.781 -8.844 -8.663 1.00 0.00 C ATOM 987 C LEU A 62 -5.409 -10.277 -9.031 1.00 0.00 C ATOM 988 O LEU A 62 -4.526 -10.877 -8.417 1.00 0.00 O ATOM 989 CB LEU A 62 -5.382 -7.896 -9.795 1.00 0.00 C ATOM 990 CG LEU A 62 -5.789 -6.432 -9.619 1.00 0.00 C ATOM 991 CD1 LEU A 62 -5.036 -5.547 -10.600 1.00 0.00 C ATOM 992 CD2 LEU A 62 -7.292 -6.272 -9.798 1.00 0.00 C ATOM 0 H LEU A 62 -4.207 -8.042 -7.533 1.00 0.00 H new ATOM 0 HA LEU A 62 -6.860 -8.793 -8.518 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -4.299 -7.940 -9.914 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -5.820 -8.265 -10.722 1.00 0.00 H new ATOM 0 HG LEU A 62 -5.528 -6.121 -8.607 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -5.339 -4.509 -10.460 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -3.964 -5.639 -10.425 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -5.265 -5.857 -11.620 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -7.564 -5.224 -9.669 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -7.576 -6.601 -10.798 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -7.813 -6.876 -9.055 1.00 0.00 H new