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 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 K(o=0,f=-1.1) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.131 K(o=-0.13,f=-0.83) 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 30:sc= -0.667 USER MOD Single : A 36 LYS NZ :NH3+ -124:sc= -0.114 (180deg=-1.47!) USER MOD Single : A 37 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 40 GLN : amide:sc= -0.201 K(o=-0.2,f=-1.6!) USER MOD Single : A 41 ASN : amide:sc= -0.215 X(o=-0.21,f=0) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 HIS : no HD1:sc= -0.407 K(o=-0.41,f=-2.2) USER MOD Single : A 48 HIS : no HD1:sc= -0.403 X(o=-0.4,f=-0.4) 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 6.982 -9.317 -8.112 1.00 0.00 N ATOM 60 CA GLY A 7 5.941 -8.524 -7.486 1.00 0.00 C ATOM 61 C GLY A 7 4.565 -8.827 -8.046 1.00 0.00 C ATOM 62 O GLY A 7 4.423 -9.130 -9.231 1.00 0.00 O ATOM 0 HA2 GLY A 7 5.942 -8.711 -6.412 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.162 -7.466 -7.625 1.00 0.00 H new ATOM 66 N ARG A 8 3.550 -8.749 -7.192 1.00 0.00 N ATOM 67 CA ARG A 8 2.180 -9.021 -7.607 1.00 0.00 C ATOM 68 C ARG A 8 1.388 -7.724 -7.750 1.00 0.00 C ATOM 69 O ARG A 8 1.558 -6.776 -6.983 1.00 0.00 O ATOM 70 CB ARG A 8 1.492 -9.942 -6.598 1.00 0.00 C ATOM 71 CG ARG A 8 2.148 -11.308 -6.475 1.00 0.00 C ATOM 72 CD ARG A 8 3.244 -11.305 -5.420 1.00 0.00 C ATOM 73 NE ARG A 8 4.279 -12.296 -5.704 1.00 0.00 N ATOM 74 CZ ARG A 8 5.321 -12.519 -4.911 1.00 0.00 C ATOM 75 NH1 ARG A 8 5.466 -11.824 -3.791 1.00 0.00 N ATOM 76 NH2 ARG A 8 6.220 -13.438 -5.238 1.00 0.00 N ATOM 0 H ARG A 8 3.651 -8.500 -6.208 1.00 0.00 H new ATOM 0 HA ARG A 8 2.212 -9.516 -8.577 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.490 -9.460 -5.621 1.00 0.00 H new ATOM 0 HB3 ARG A 8 0.450 -10.073 -6.890 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.395 -12.053 -6.217 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.568 -11.599 -7.438 1.00 0.00 H new ATOM 0 HD2 ARG A 8 3.695 -10.314 -5.369 1.00 0.00 H new ATOM 0 HD3 ARG A 8 2.807 -11.507 -4.442 1.00 0.00 H new ATOM 0 HE ARG A 8 4.197 -12.847 -6.558 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.777 -11.117 -3.537 1.00 0.00 H new ATOM 0 HH12 ARG A 8 6.267 -11.997 -3.184 1.00 0.00 H new ATOM 0 HH21 ARG A 8 6.111 -13.974 -6.099 1.00 0.00 H new ATOM 0 HH22 ARG A 8 7.020 -13.609 -4.628 1.00 0.00 H new ATOM 90 N PRO A 9 0.501 -7.680 -8.755 1.00 0.00 N ATOM 91 CA PRO A 9 -0.335 -6.505 -9.023 1.00 0.00 C ATOM 92 C PRO A 9 -1.395 -6.292 -7.948 1.00 0.00 C ATOM 93 O PRO A 9 -1.855 -7.244 -7.319 1.00 0.00 O ATOM 94 CB PRO A 9 -0.992 -6.836 -10.365 1.00 0.00 C ATOM 95 CG PRO A 9 -0.996 -8.325 -10.428 1.00 0.00 C ATOM 96 CD PRO A 9 0.246 -8.773 -9.709 1.00 0.00 C ATOM 0 HA PRO A 9 0.247 -5.584 -9.034 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.004 -6.435 -10.420 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.433 -6.406 -11.196 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.889 -8.733 -9.955 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.995 -8.672 -11.461 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.094 -9.724 -9.199 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.081 -8.910 -10.396 1.00 0.00 H new ATOM 104 N ALA A 10 -1.779 -5.036 -7.743 1.00 0.00 N ATOM 105 CA ALA A 10 -2.788 -4.699 -6.746 1.00 0.00 C ATOM 106 C ALA A 10 -3.373 -3.314 -7.004 1.00 0.00 C ATOM 107 O ALA A 10 -2.657 -2.389 -7.389 1.00 0.00 O ATOM 108 CB ALA A 10 -2.192 -4.770 -5.348 1.00 0.00 C ATOM 0 H ALA A 10 -1.407 -4.235 -8.254 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.596 -5.426 -6.822 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.956 -4.516 -4.613 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.828 -5.780 -5.159 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.364 -4.065 -5.269 1.00 0.00 H new ATOM 114 N ARG A 11 -4.678 -3.179 -6.791 1.00 0.00 N ATOM 115 CA ARG A 11 -5.359 -1.908 -7.002 1.00 0.00 C ATOM 116 C ARG A 11 -5.760 -1.278 -5.671 1.00 0.00 C ATOM 117 O ARG A 11 -6.314 -1.946 -4.799 1.00 0.00 O ATOM 118 CB ARG A 11 -6.597 -2.107 -7.878 1.00 0.00 C ATOM 119 CG ARG A 11 -7.162 -0.813 -8.439 1.00 0.00 C ATOM 120 CD ARG A 11 -8.125 -1.076 -9.586 1.00 0.00 C ATOM 121 NE ARG A 11 -9.387 -1.645 -9.121 1.00 0.00 N ATOM 122 CZ ARG A 11 -10.361 -0.926 -8.576 1.00 0.00 C ATOM 123 NH1 ARG A 11 -10.220 0.384 -8.429 1.00 0.00 N ATOM 124 NH2 ARG A 11 -11.481 -1.516 -8.178 1.00 0.00 N ATOM 0 H ARG A 11 -5.285 -3.935 -6.472 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.668 -1.235 -7.509 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.344 -2.771 -8.704 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.369 -2.607 -7.293 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.677 -0.267 -7.649 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.346 -0.179 -8.786 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.321 -0.144 -10.116 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.661 -1.757 -10.300 1.00 0.00 H new ATOM 0 HE ARG A 11 -9.528 -2.650 -9.220 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -9.362 0.842 -8.735 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -10.970 0.934 -8.010 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.595 -2.523 -8.291 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -12.228 -0.962 -7.759 1.00 0.00 H new ATOM 138 N ALA A 12 -5.474 0.012 -5.523 1.00 0.00 N ATOM 139 CA ALA A 12 -5.806 0.732 -4.300 1.00 0.00 C ATOM 140 C ALA A 12 -7.287 1.095 -4.262 1.00 0.00 C ATOM 141 O ALA A 12 -7.770 1.862 -5.094 1.00 0.00 O ATOM 142 CB ALA A 12 -4.950 1.983 -4.175 1.00 0.00 C ATOM 0 H ALA A 12 -5.013 0.579 -6.235 1.00 0.00 H new ATOM 0 HA ALA A 12 -5.598 0.077 -3.454 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -5.209 2.511 -3.257 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.897 1.702 -4.148 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.130 2.634 -5.031 1.00 0.00 H new ATOM 148 N LYS A 13 -8.003 0.539 -3.290 1.00 0.00 N ATOM 149 CA LYS A 13 -9.429 0.805 -3.142 1.00 0.00 C ATOM 150 C LYS A 13 -9.667 2.211 -2.602 1.00 0.00 C ATOM 151 O LYS A 13 -10.518 2.944 -3.106 1.00 0.00 O ATOM 152 CB LYS A 13 -10.066 -0.226 -2.208 1.00 0.00 C ATOM 153 CG LYS A 13 -10.108 -1.629 -2.788 1.00 0.00 C ATOM 154 CD LYS A 13 -10.887 -2.580 -1.894 1.00 0.00 C ATOM 155 CE LYS A 13 -12.385 -2.337 -1.994 1.00 0.00 C ATOM 156 NZ LYS A 13 -13.167 -3.572 -1.710 1.00 0.00 N ATOM 0 H LYS A 13 -7.619 -0.099 -2.593 1.00 0.00 H new ATOM 0 HA LYS A 13 -9.891 0.730 -4.126 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.511 -0.246 -1.270 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -11.082 0.090 -1.970 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -10.566 -1.601 -3.777 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.092 -2.001 -2.917 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -10.665 -3.609 -2.175 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -10.565 -2.455 -0.860 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -12.674 -1.555 -1.292 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -12.628 -1.975 -2.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -14.183 -3.365 -1.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -12.910 -4.311 -2.396 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -12.954 -3.904 -0.748 1.00 0.00 H new ATOM 170 N PHE A 14 -8.909 2.582 -1.576 1.00 0.00 N ATOM 171 CA PHE A 14 -9.038 3.902 -0.968 1.00 0.00 C ATOM 172 C PHE A 14 -7.720 4.667 -1.045 1.00 0.00 C ATOM 173 O PHE A 14 -6.726 4.161 -1.566 1.00 0.00 O ATOM 174 CB PHE A 14 -9.483 3.774 0.490 1.00 0.00 C ATOM 175 CG PHE A 14 -10.580 2.769 0.697 1.00 0.00 C ATOM 176 CD1 PHE A 14 -10.288 1.419 0.811 1.00 0.00 C ATOM 177 CD2 PHE A 14 -11.902 3.174 0.776 1.00 0.00 C ATOM 178 CE1 PHE A 14 -11.295 0.492 1.001 1.00 0.00 C ATOM 179 CE2 PHE A 14 -12.913 2.251 0.967 1.00 0.00 C ATOM 180 CZ PHE A 14 -12.610 0.908 1.078 1.00 0.00 C ATOM 0 H PHE A 14 -8.199 1.988 -1.148 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.793 4.458 -1.523 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -8.624 3.493 1.100 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -9.822 4.747 0.845 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -9.262 1.088 0.751 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -12.146 4.222 0.687 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -11.054 -0.557 1.089 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -13.940 2.580 1.029 1.00 0.00 H new ATOM 0 HZ PHE A 14 -13.399 0.185 1.225 1.00 0.00 H new ATOM 190 N ASP A 15 -7.721 5.888 -0.522 1.00 0.00 N ATOM 191 CA ASP A 15 -6.526 6.724 -0.530 1.00 0.00 C ATOM 192 C ASP A 15 -5.701 6.505 0.734 1.00 0.00 C ATOM 193 O ASP A 15 -6.237 6.492 1.843 1.00 0.00 O ATOM 194 CB ASP A 15 -6.910 8.199 -0.655 1.00 0.00 C ATOM 195 CG ASP A 15 -8.112 8.558 0.197 1.00 0.00 C ATOM 196 OD1 ASP A 15 -8.074 8.295 1.418 1.00 0.00 O ATOM 197 OD2 ASP A 15 -9.089 9.104 -0.356 1.00 0.00 O ATOM 0 H ASP A 15 -8.536 6.321 -0.087 1.00 0.00 H new ATOM 0 HA ASP A 15 -5.920 6.441 -1.391 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.062 8.818 -0.362 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -7.126 8.428 -1.698 1.00 0.00 H new ATOM 202 N PHE A 16 -4.395 6.333 0.561 1.00 0.00 N ATOM 203 CA PHE A 16 -3.496 6.113 1.687 1.00 0.00 C ATOM 204 C PHE A 16 -2.352 7.122 1.676 1.00 0.00 C ATOM 205 O PHE A 16 -1.670 7.294 0.666 1.00 0.00 O ATOM 206 CB PHE A 16 -2.936 4.689 1.650 1.00 0.00 C ATOM 207 CG PHE A 16 -1.944 4.407 2.741 1.00 0.00 C ATOM 208 CD1 PHE A 16 -0.615 4.772 2.599 1.00 0.00 C ATOM 209 CD2 PHE A 16 -2.340 3.776 3.909 1.00 0.00 C ATOM 210 CE1 PHE A 16 0.300 4.512 3.601 1.00 0.00 C ATOM 211 CE2 PHE A 16 -1.430 3.514 4.916 1.00 0.00 C ATOM 212 CZ PHE A 16 -0.108 3.883 4.762 1.00 0.00 C ATOM 0 H PHE A 16 -3.935 6.342 -0.350 1.00 0.00 H new ATOM 0 HA PHE A 16 -4.066 6.248 2.606 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -3.761 3.981 1.728 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.460 4.519 0.684 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -0.291 5.265 1.695 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -3.373 3.485 4.034 1.00 0.00 H new ATOM 0 HE1 PHE A 16 1.333 4.800 3.477 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -1.752 3.022 5.822 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.605 3.680 5.547 1.00 0.00 H new ATOM 222 N LYS A 17 -2.148 7.789 2.808 1.00 0.00 N ATOM 223 CA LYS A 17 -1.087 8.781 2.931 1.00 0.00 C ATOM 224 C LYS A 17 0.118 8.201 3.665 1.00 0.00 C ATOM 225 O LYS A 17 -0.023 7.600 4.730 1.00 0.00 O ATOM 226 CB LYS A 17 -1.601 10.018 3.670 1.00 0.00 C ATOM 227 CG LYS A 17 -2.202 11.069 2.752 1.00 0.00 C ATOM 228 CD LYS A 17 -1.153 12.060 2.277 1.00 0.00 C ATOM 229 CE LYS A 17 -0.227 11.439 1.243 1.00 0.00 C ATOM 230 NZ LYS A 17 0.429 12.471 0.394 1.00 0.00 N ATOM 0 H LYS A 17 -2.704 7.660 3.653 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.774 9.069 1.927 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.352 9.710 4.397 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.779 10.464 4.230 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.660 10.582 1.891 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -2.995 11.601 3.277 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -1.644 12.934 1.849 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.568 12.408 3.128 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.536 10.846 1.748 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.795 10.756 0.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 1.052 12.007 -0.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -0.297 13.020 -0.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 0.992 13.108 0.994 1.00 0.00 H new ATOM 244 N ALA A 18 1.301 8.388 3.090 1.00 0.00 N ATOM 245 CA ALA A 18 2.530 7.886 3.692 1.00 0.00 C ATOM 246 C ALA A 18 3.242 8.981 4.480 1.00 0.00 C ATOM 247 O ALA A 18 3.753 9.940 3.903 1.00 0.00 O ATOM 248 CB ALA A 18 3.451 7.321 2.620 1.00 0.00 C ATOM 0 H ALA A 18 1.435 8.883 2.208 1.00 0.00 H new ATOM 0 HA ALA A 18 2.266 7.088 4.386 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.365 6.950 3.084 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.949 6.503 2.103 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.700 8.105 1.904 1.00 0.00 H new ATOM 254 N GLN A 19 3.270 8.830 5.800 1.00 0.00 N ATOM 255 CA GLN A 19 3.918 9.808 6.667 1.00 0.00 C ATOM 256 C GLN A 19 5.428 9.812 6.449 1.00 0.00 C ATOM 257 O GLN A 19 6.047 10.870 6.331 1.00 0.00 O ATOM 258 CB GLN A 19 3.603 9.509 8.133 1.00 0.00 C ATOM 259 CG GLN A 19 2.316 10.153 8.622 1.00 0.00 C ATOM 260 CD GLN A 19 2.117 9.999 10.117 1.00 0.00 C ATOM 261 OE1 GLN A 19 2.988 9.486 10.821 1.00 0.00 O ATOM 262 NE2 GLN A 19 0.967 10.443 10.611 1.00 0.00 N ATOM 0 H GLN A 19 2.852 8.041 6.293 1.00 0.00 H new ATOM 0 HA GLN A 19 3.530 10.795 6.414 1.00 0.00 H new ATOM 0 HB2 GLN A 19 3.534 8.430 8.268 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.431 9.855 8.752 1.00 0.00 H new ATOM 0 HG2 GLN A 19 2.325 11.213 8.368 1.00 0.00 H new ATOM 0 HG3 GLN A 19 1.470 9.707 8.099 1.00 0.00 H new ATOM 0 HE21 GLN A 19 0.273 10.861 9.991 1.00 0.00 H new ATOM 0 HE22 GLN A 19 0.777 10.366 11.610 1.00 0.00 H new ATOM 271 N THR A 20 6.016 8.621 6.397 1.00 0.00 N ATOM 272 CA THR A 20 7.453 8.486 6.195 1.00 0.00 C ATOM 273 C THR A 20 7.764 7.439 5.132 1.00 0.00 C ATOM 274 O THR A 20 6.860 6.799 4.594 1.00 0.00 O ATOM 275 CB THR A 20 8.171 8.102 7.503 1.00 0.00 C ATOM 276 OG1 THR A 20 7.575 6.926 8.061 1.00 0.00 O ATOM 277 CG2 THR A 20 8.102 9.238 8.512 1.00 0.00 C ATOM 0 H THR A 20 5.519 7.736 6.492 1.00 0.00 H new ATOM 0 HA THR A 20 7.817 9.458 5.861 1.00 0.00 H new ATOM 0 HB THR A 20 9.218 7.905 7.273 1.00 0.00 H new ATOM 0 HG1 THR A 20 8.038 6.687 8.891 1.00 0.00 H new ATOM 0 HG21 THR A 20 8.616 8.943 9.427 1.00 0.00 H new ATOM 0 HG22 THR A 20 8.582 10.124 8.096 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.059 9.462 8.737 1.00 0.00 H new ATOM 285 N LEU A 21 9.047 7.268 4.834 1.00 0.00 N ATOM 286 CA LEU A 21 9.478 6.297 3.834 1.00 0.00 C ATOM 287 C LEU A 21 8.881 4.922 4.119 1.00 0.00 C ATOM 288 O LEU A 21 8.323 4.279 3.230 1.00 0.00 O ATOM 289 CB LEU A 21 11.004 6.207 3.806 1.00 0.00 C ATOM 290 CG LEU A 21 11.741 7.450 3.304 1.00 0.00 C ATOM 291 CD1 LEU A 21 13.189 7.436 3.767 1.00 0.00 C ATOM 292 CD2 LEU A 21 11.665 7.537 1.786 1.00 0.00 C ATOM 0 H LEU A 21 9.807 7.789 5.271 1.00 0.00 H new ATOM 0 HA LEU A 21 9.123 6.633 2.860 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.353 5.984 4.814 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.287 5.363 3.177 1.00 0.00 H new ATOM 0 HG LEU A 21 11.256 8.331 3.724 1.00 0.00 H new ATOM 0 HD11 LEU A 21 13.697 8.328 3.400 1.00 0.00 H new ATOM 0 HD12 LEU A 21 13.223 7.421 4.856 1.00 0.00 H new ATOM 0 HD13 LEU A 21 13.687 6.548 3.377 1.00 0.00 H new ATOM 0 HD21 LEU A 21 12.194 8.427 1.446 1.00 0.00 H new ATOM 0 HD22 LEU A 21 12.125 6.651 1.347 1.00 0.00 H new ATOM 0 HD23 LEU A 21 10.621 7.595 1.477 1.00 0.00 H new ATOM 304 N LYS A 22 9.001 4.478 5.365 1.00 0.00 N ATOM 305 CA LYS A 22 8.471 3.181 5.770 1.00 0.00 C ATOM 306 C LYS A 22 7.153 2.887 5.061 1.00 0.00 C ATOM 307 O LYS A 22 6.952 1.792 4.536 1.00 0.00 O ATOM 308 CB LYS A 22 8.268 3.140 7.286 1.00 0.00 C ATOM 309 CG LYS A 22 8.287 1.736 7.865 1.00 0.00 C ATOM 310 CD LYS A 22 8.490 1.757 9.371 1.00 0.00 C ATOM 311 CE LYS A 22 7.263 2.293 10.092 1.00 0.00 C ATOM 312 NZ LYS A 22 7.232 1.875 11.520 1.00 0.00 N ATOM 0 H LYS A 22 9.461 4.997 6.113 1.00 0.00 H new ATOM 0 HA LYS A 22 9.194 2.416 5.487 1.00 0.00 H new ATOM 0 HB2 LYS A 22 9.048 3.732 7.765 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.316 3.611 7.529 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.350 1.232 7.630 1.00 0.00 H new ATOM 0 HG3 LYS A 22 9.085 1.159 7.397 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.709 0.749 9.724 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.355 2.375 9.614 1.00 0.00 H new ATOM 0 HE2 LYS A 22 7.253 3.381 10.032 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.363 1.938 9.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.381 2.260 11.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.216 0.837 11.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.078 2.235 12.006 1.00 0.00 H new ATOM 326 N GLU A 23 6.259 3.871 5.051 1.00 0.00 N ATOM 327 CA GLU A 23 4.961 3.716 4.406 1.00 0.00 C ATOM 328 C GLU A 23 4.991 4.268 2.983 1.00 0.00 C ATOM 329 O GLU A 23 5.905 5.003 2.610 1.00 0.00 O ATOM 330 CB GLU A 23 3.875 4.426 5.217 1.00 0.00 C ATOM 331 CG GLU A 23 3.298 3.576 6.337 1.00 0.00 C ATOM 332 CD GLU A 23 2.468 4.384 7.315 1.00 0.00 C ATOM 333 OE1 GLU A 23 2.906 5.491 7.692 1.00 0.00 O ATOM 334 OE2 GLU A 23 1.381 3.909 7.703 1.00 0.00 O ATOM 0 H GLU A 23 6.410 4.783 5.482 1.00 0.00 H new ATOM 0 HA GLU A 23 4.732 2.651 4.360 1.00 0.00 H new ATOM 0 HB2 GLU A 23 4.290 5.340 5.643 1.00 0.00 H new ATOM 0 HB3 GLU A 23 3.069 4.724 4.546 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.681 2.787 5.908 1.00 0.00 H new ATOM 0 HG3 GLU A 23 4.112 3.088 6.874 1.00 0.00 H new ATOM 341 N LEU A 24 3.984 3.908 2.194 1.00 0.00 N ATOM 342 CA LEU A 24 3.894 4.366 0.812 1.00 0.00 C ATOM 343 C LEU A 24 2.483 4.845 0.488 1.00 0.00 C ATOM 344 O LEU A 24 1.489 4.212 0.845 1.00 0.00 O ATOM 345 CB LEU A 24 4.296 3.243 -0.145 1.00 0.00 C ATOM 346 CG LEU A 24 4.060 3.511 -1.632 1.00 0.00 C ATOM 347 CD1 LEU A 24 5.283 4.163 -2.258 1.00 0.00 C ATOM 348 CD2 LEU A 24 3.711 2.220 -2.358 1.00 0.00 C ATOM 0 H LEU A 24 3.219 3.301 2.488 1.00 0.00 H new ATOM 0 HA LEU A 24 4.580 5.204 0.687 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.355 3.030 0.002 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.748 2.343 0.133 1.00 0.00 H new ATOM 0 HG LEU A 24 3.219 4.197 -1.728 1.00 0.00 H new ATOM 0 HD11 LEU A 24 5.096 4.346 -3.316 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.488 5.109 -1.757 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.143 3.502 -2.150 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.546 2.430 -3.415 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.531 1.510 -2.253 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.805 1.794 -1.927 1.00 0.00 H new ATOM 360 N PRO A 25 2.390 5.989 -0.206 1.00 0.00 N ATOM 361 CA PRO A 25 1.105 6.577 -0.596 1.00 0.00 C ATOM 362 C PRO A 25 0.393 5.756 -1.665 1.00 0.00 C ATOM 363 O PRO A 25 1.030 5.188 -2.554 1.00 0.00 O ATOM 364 CB PRO A 25 1.496 7.950 -1.147 1.00 0.00 C ATOM 365 CG PRO A 25 2.905 7.788 -1.604 1.00 0.00 C ATOM 366 CD PRO A 25 3.533 6.796 -0.664 1.00 0.00 C ATOM 0 HA PRO A 25 0.406 6.622 0.240 1.00 0.00 H new ATOM 0 HB2 PRO A 25 0.845 8.247 -1.969 1.00 0.00 H new ATOM 0 HB3 PRO A 25 1.414 8.722 -0.381 1.00 0.00 H new ATOM 0 HG2 PRO A 25 2.943 7.429 -2.633 1.00 0.00 H new ATOM 0 HG3 PRO A 25 3.436 8.740 -1.579 1.00 0.00 H new ATOM 0 HD2 PRO A 25 4.281 6.184 -1.167 1.00 0.00 H new ATOM 0 HD3 PRO A 25 4.034 7.292 0.168 1.00 0.00 H new ATOM 374 N LEU A 26 -0.931 5.697 -1.575 1.00 0.00 N ATOM 375 CA LEU A 26 -1.730 4.945 -2.537 1.00 0.00 C ATOM 376 C LEU A 26 -3.050 5.656 -2.821 1.00 0.00 C ATOM 377 O LEU A 26 -3.966 5.636 -2.000 1.00 0.00 O ATOM 378 CB LEU A 26 -2.001 3.534 -2.012 1.00 0.00 C ATOM 379 CG LEU A 26 -0.769 2.661 -1.770 1.00 0.00 C ATOM 380 CD1 LEU A 26 -1.140 1.428 -0.960 1.00 0.00 C ATOM 381 CD2 LEU A 26 -0.132 2.260 -3.092 1.00 0.00 C ATOM 0 H LEU A 26 -1.474 6.160 -0.846 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.166 4.878 -3.467 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.553 3.616 -1.076 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.651 3.022 -2.722 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.043 3.241 -1.200 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.251 0.818 -0.797 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.551 1.735 0.002 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.884 0.846 -1.503 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.743 1.639 -2.901 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.852 1.699 -3.687 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.170 3.155 -3.637 1.00 0.00 H new ATOM 393 N GLN A 27 -3.139 6.281 -3.991 1.00 0.00 N ATOM 394 CA GLN A 27 -4.348 6.996 -4.384 1.00 0.00 C ATOM 395 C GLN A 27 -5.420 6.027 -4.871 1.00 0.00 C ATOM 396 O GLN A 27 -5.116 5.015 -5.504 1.00 0.00 O ATOM 397 CB GLN A 27 -4.029 8.015 -5.479 1.00 0.00 C ATOM 398 CG GLN A 27 -4.932 9.238 -5.454 1.00 0.00 C ATOM 399 CD GLN A 27 -6.229 9.021 -6.208 1.00 0.00 C ATOM 400 OE1 GLN A 27 -7.307 8.983 -5.613 1.00 0.00 O ATOM 401 NE2 GLN A 27 -6.132 8.877 -7.524 1.00 0.00 N ATOM 0 H GLN A 27 -2.390 6.307 -4.682 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.730 7.521 -3.509 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.993 8.337 -5.374 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -4.115 7.530 -6.451 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.157 9.498 -4.420 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.401 10.086 -5.888 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.218 8.915 -7.975 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -6.971 8.728 -8.084 1.00 0.00 H new ATOM 410 N LYS A 28 -6.675 6.342 -4.571 1.00 0.00 N ATOM 411 CA LYS A 28 -7.794 5.500 -4.979 1.00 0.00 C ATOM 412 C LYS A 28 -7.689 5.133 -6.455 1.00 0.00 C ATOM 413 O LYS A 28 -7.953 5.957 -7.330 1.00 0.00 O ATOM 414 CB LYS A 28 -9.120 6.216 -4.713 1.00 0.00 C ATOM 415 CG LYS A 28 -10.333 5.457 -5.223 1.00 0.00 C ATOM 416 CD LYS A 28 -11.629 6.090 -4.743 1.00 0.00 C ATOM 417 CE LYS A 28 -12.837 5.481 -5.438 1.00 0.00 C ATOM 418 NZ LYS A 28 -14.115 6.059 -4.936 1.00 0.00 N ATOM 0 H LYS A 28 -6.943 7.175 -4.046 1.00 0.00 H new ATOM 0 HA LYS A 28 -7.759 4.582 -4.392 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -9.227 6.378 -3.640 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.093 7.199 -5.182 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.319 5.436 -6.313 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.285 4.422 -4.884 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.723 5.957 -3.665 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.602 7.163 -4.931 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.760 5.648 -6.512 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.840 4.402 -5.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -14.915 5.618 -5.434 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -14.201 5.878 -3.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -14.123 7.085 -5.108 1.00 0.00 H new ATOM 432 N GLY A 29 -7.303 3.890 -6.726 1.00 0.00 N ATOM 433 CA GLY A 29 -7.172 3.435 -8.098 1.00 0.00 C ATOM 434 C GLY A 29 -5.734 3.445 -8.576 1.00 0.00 C ATOM 435 O GLY A 29 -5.456 3.803 -9.721 1.00 0.00 O ATOM 0 H GLY A 29 -7.079 3.189 -6.019 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.573 2.425 -8.183 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -7.772 4.072 -8.748 1.00 0.00 H new ATOM 439 N ASP A 30 -4.817 3.051 -7.699 1.00 0.00 N ATOM 440 CA ASP A 30 -3.399 3.016 -8.037 1.00 0.00 C ATOM 441 C ASP A 30 -2.900 1.578 -8.137 1.00 0.00 C ATOM 442 O ASP A 30 -3.183 0.751 -7.270 1.00 0.00 O ATOM 443 CB ASP A 30 -2.584 3.781 -6.993 1.00 0.00 C ATOM 444 CG ASP A 30 -2.674 5.283 -7.176 1.00 0.00 C ATOM 445 OD1 ASP A 30 -3.705 5.758 -7.696 1.00 0.00 O ATOM 446 OD2 ASP A 30 -1.712 5.985 -6.798 1.00 0.00 O ATOM 0 H ASP A 30 -5.031 2.751 -6.748 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.270 3.495 -9.008 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -2.937 3.517 -5.996 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -1.540 3.472 -7.053 1.00 0.00 H new ATOM 451 N ILE A 31 -2.157 1.288 -9.200 1.00 0.00 N ATOM 452 CA ILE A 31 -1.619 -0.050 -9.413 1.00 0.00 C ATOM 453 C ILE A 31 -0.189 -0.156 -8.893 1.00 0.00 C ATOM 454 O ILE A 31 0.703 0.560 -9.348 1.00 0.00 O ATOM 455 CB ILE A 31 -1.641 -0.435 -10.904 1.00 0.00 C ATOM 456 CG1 ILE A 31 -3.069 -0.366 -11.449 1.00 0.00 C ATOM 457 CG2 ILE A 31 -1.060 -1.828 -11.100 1.00 0.00 C ATOM 458 CD1 ILE A 31 -3.977 -1.446 -10.904 1.00 0.00 C ATOM 0 H ILE A 31 -1.914 1.961 -9.927 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.257 -0.739 -8.859 1.00 0.00 H new ATOM 0 HB ILE A 31 -1.026 0.275 -11.457 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.494 0.609 -11.210 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -3.038 -0.443 -12.536 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -1.082 -2.086 -12.159 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.030 -1.846 -10.744 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -1.651 -2.551 -10.538 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -4.973 -1.335 -11.334 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -3.576 -2.425 -11.166 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.038 -1.357 -9.819 1.00 0.00 H new ATOM 470 N VAL A 32 0.022 -1.056 -7.938 1.00 0.00 N ATOM 471 CA VAL A 32 1.344 -1.259 -7.358 1.00 0.00 C ATOM 472 C VAL A 32 1.763 -2.722 -7.444 1.00 0.00 C ATOM 473 O VAL A 32 0.949 -3.596 -7.745 1.00 0.00 O ATOM 474 CB VAL A 32 1.386 -0.810 -5.885 1.00 0.00 C ATOM 475 CG1 VAL A 32 1.165 0.691 -5.778 1.00 0.00 C ATOM 476 CG2 VAL A 32 0.351 -1.569 -5.068 1.00 0.00 C ATOM 0 H VAL A 32 -0.706 -1.656 -7.550 1.00 0.00 H new ATOM 0 HA VAL A 32 2.040 -0.650 -7.935 1.00 0.00 H new ATOM 0 HB VAL A 32 2.373 -1.037 -5.481 1.00 0.00 H new ATOM 0 HG11 VAL A 32 1.198 0.990 -4.730 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.946 1.214 -6.329 1.00 0.00 H new ATOM 0 HG13 VAL A 32 0.192 0.946 -6.198 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.394 -1.240 -4.030 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.644 -1.374 -5.469 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.560 -2.638 -5.119 1.00 0.00 H new ATOM 486 N TYR A 33 3.038 -2.983 -7.177 1.00 0.00 N ATOM 487 CA TYR A 33 3.567 -4.341 -7.226 1.00 0.00 C ATOM 488 C TYR A 33 4.101 -4.768 -5.862 1.00 0.00 C ATOM 489 O TYR A 33 5.118 -4.256 -5.394 1.00 0.00 O ATOM 490 CB TYR A 33 4.676 -4.442 -8.274 1.00 0.00 C ATOM 491 CG TYR A 33 4.171 -4.775 -9.660 1.00 0.00 C ATOM 492 CD1 TYR A 33 3.863 -6.083 -10.013 1.00 0.00 C ATOM 493 CD2 TYR A 33 4.001 -3.781 -10.616 1.00 0.00 C ATOM 494 CE1 TYR A 33 3.402 -6.392 -11.278 1.00 0.00 C ATOM 495 CE2 TYR A 33 3.539 -4.080 -11.883 1.00 0.00 C ATOM 496 CZ TYR A 33 3.241 -5.387 -12.210 1.00 0.00 C ATOM 497 OH TYR A 33 2.781 -5.690 -13.471 1.00 0.00 O ATOM 0 H TYR A 33 3.724 -2.272 -6.924 1.00 0.00 H new ATOM 0 HA TYR A 33 2.752 -5.010 -7.503 1.00 0.00 H new ATOM 0 HB2 TYR A 33 5.217 -3.496 -8.311 1.00 0.00 H new ATOM 0 HB3 TYR A 33 5.390 -5.205 -7.963 1.00 0.00 H new ATOM 0 HD1 TYR A 33 3.986 -6.872 -9.286 1.00 0.00 H new ATOM 0 HD2 TYR A 33 4.234 -2.757 -10.364 1.00 0.00 H new ATOM 0 HE1 TYR A 33 3.169 -7.414 -11.536 1.00 0.00 H new ATOM 0 HE2 TYR A 33 3.412 -3.295 -12.614 1.00 0.00 H new ATOM 0 HH TYR A 33 2.723 -4.870 -14.004 1.00 0.00 H new ATOM 507 N ILE A 34 3.407 -5.708 -5.230 1.00 0.00 N ATOM 508 CA ILE A 34 3.812 -6.206 -3.921 1.00 0.00 C ATOM 509 C ILE A 34 4.992 -7.164 -4.037 1.00 0.00 C ATOM 510 O ILE A 34 4.858 -8.269 -4.565 1.00 0.00 O ATOM 511 CB ILE A 34 2.651 -6.923 -3.208 1.00 0.00 C ATOM 512 CG1 ILE A 34 1.509 -5.943 -2.933 1.00 0.00 C ATOM 513 CG2 ILE A 34 3.135 -7.557 -1.912 1.00 0.00 C ATOM 514 CD1 ILE A 34 0.226 -6.616 -2.498 1.00 0.00 C ATOM 0 H ILE A 34 2.562 -6.140 -5.603 1.00 0.00 H new ATOM 0 HA ILE A 34 4.109 -5.338 -3.332 1.00 0.00 H new ATOM 0 HB ILE A 34 2.278 -7.713 -3.859 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.822 -5.241 -2.160 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.317 -5.360 -3.834 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.303 -8.060 -1.420 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.918 -8.282 -2.132 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.531 -6.783 -1.254 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.539 -5.860 -2.321 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.111 -7.297 -3.280 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.402 -7.176 -1.580 1.00 0.00 H new ATOM 526 N TYR A 35 6.147 -6.735 -3.540 1.00 0.00 N ATOM 527 CA TYR A 35 7.351 -7.555 -3.589 1.00 0.00 C ATOM 528 C TYR A 35 7.385 -8.544 -2.427 1.00 0.00 C ATOM 529 O TYR A 35 7.644 -9.733 -2.615 1.00 0.00 O ATOM 530 CB TYR A 35 8.598 -6.670 -3.555 1.00 0.00 C ATOM 531 CG TYR A 35 8.621 -5.616 -4.640 1.00 0.00 C ATOM 532 CD1 TYR A 35 8.407 -5.955 -5.970 1.00 0.00 C ATOM 533 CD2 TYR A 35 8.856 -4.281 -4.333 1.00 0.00 C ATOM 534 CE1 TYR A 35 8.428 -4.995 -6.964 1.00 0.00 C ATOM 535 CE2 TYR A 35 8.878 -3.315 -5.320 1.00 0.00 C ATOM 536 CZ TYR A 35 8.664 -3.677 -6.634 1.00 0.00 C ATOM 537 OH TYR A 35 8.684 -2.718 -7.620 1.00 0.00 O ATOM 0 H TYR A 35 6.274 -5.824 -3.099 1.00 0.00 H new ATOM 0 HA TYR A 35 7.338 -8.118 -4.522 1.00 0.00 H new ATOM 0 HB2 TYR A 35 8.660 -6.181 -2.583 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.483 -7.299 -3.652 1.00 0.00 H new ATOM 0 HD1 TYR A 35 8.221 -6.986 -6.232 1.00 0.00 H new ATOM 0 HD2 TYR A 35 9.024 -3.994 -3.305 1.00 0.00 H new ATOM 0 HE1 TYR A 35 8.261 -5.275 -7.993 1.00 0.00 H new ATOM 0 HE2 TYR A 35 9.062 -2.282 -5.065 1.00 0.00 H new ATOM 0 HH TYR A 35 8.085 -2.985 -8.348 1.00 0.00 H new ATOM 547 N LYS A 36 7.120 -8.043 -1.225 1.00 0.00 N ATOM 548 CA LYS A 36 7.118 -8.879 -0.031 1.00 0.00 C ATOM 549 C LYS A 36 5.884 -8.605 0.823 1.00 0.00 C ATOM 550 O LYS A 36 5.107 -7.696 0.532 1.00 0.00 O ATOM 551 CB LYS A 36 8.385 -8.635 0.792 1.00 0.00 C ATOM 552 CG LYS A 36 8.395 -7.296 1.509 1.00 0.00 C ATOM 553 CD LYS A 36 9.621 -7.147 2.394 1.00 0.00 C ATOM 554 CE LYS A 36 10.830 -6.681 1.598 1.00 0.00 C ATOM 555 NZ LYS A 36 11.563 -7.822 0.983 1.00 0.00 N ATOM 0 H LYS A 36 6.904 -7.061 -1.052 1.00 0.00 H new ATOM 0 HA LYS A 36 7.095 -9.921 -0.349 1.00 0.00 H new ATOM 0 HB2 LYS A 36 8.490 -9.433 1.528 1.00 0.00 H new ATOM 0 HB3 LYS A 36 9.252 -8.692 0.134 1.00 0.00 H new ATOM 0 HG2 LYS A 36 8.374 -6.490 0.776 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.494 -7.200 2.115 1.00 0.00 H new ATOM 0 HD2 LYS A 36 9.411 -6.433 3.191 1.00 0.00 H new ATOM 0 HD3 LYS A 36 9.844 -8.101 2.872 1.00 0.00 H new ATOM 0 HE2 LYS A 36 10.507 -5.993 0.816 1.00 0.00 H new ATOM 0 HE3 LYS A 36 11.504 -6.127 2.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 12.557 -7.800 1.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 11.128 -8.717 1.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 11.516 -7.747 -0.053 1.00 0.00 H new ATOM 569 N GLN A 37 5.712 -9.395 1.878 1.00 0.00 N ATOM 570 CA GLN A 37 4.572 -9.235 2.774 1.00 0.00 C ATOM 571 C GLN A 37 5.032 -8.841 4.174 1.00 0.00 C ATOM 572 O GLN A 37 5.588 -9.659 4.908 1.00 0.00 O ATOM 573 CB GLN A 37 3.760 -10.530 2.836 1.00 0.00 C ATOM 574 CG GLN A 37 2.530 -10.434 3.725 1.00 0.00 C ATOM 575 CD GLN A 37 1.698 -11.701 3.707 1.00 0.00 C ATOM 576 OE1 GLN A 37 2.175 -12.765 3.313 1.00 0.00 O ATOM 577 NE2 GLN A 37 0.446 -11.593 4.136 1.00 0.00 N ATOM 0 H GLN A 37 6.347 -10.152 2.133 1.00 0.00 H new ATOM 0 HA GLN A 37 3.941 -8.438 2.381 1.00 0.00 H new ATOM 0 HB2 GLN A 37 3.449 -10.803 1.828 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.400 -11.333 3.201 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.841 -10.222 4.748 1.00 0.00 H new ATOM 0 HG3 GLN A 37 1.915 -9.595 3.399 1.00 0.00 H new ATOM 0 HE21 GLN A 37 0.092 -10.691 4.454 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -0.162 -12.412 4.148 1.00 0.00 H new ATOM 586 N ILE A 38 4.796 -7.585 4.537 1.00 0.00 N ATOM 587 CA ILE A 38 5.186 -7.084 5.849 1.00 0.00 C ATOM 588 C ILE A 38 4.475 -7.846 6.962 1.00 0.00 C ATOM 589 O ILE A 38 5.115 -8.461 7.815 1.00 0.00 O ATOM 590 CB ILE A 38 4.876 -5.582 5.992 1.00 0.00 C ATOM 591 CG1 ILE A 38 5.665 -4.775 4.959 1.00 0.00 C ATOM 592 CG2 ILE A 38 5.199 -5.107 7.401 1.00 0.00 C ATOM 593 CD1 ILE A 38 7.150 -4.721 5.241 1.00 0.00 C ATOM 0 H ILE A 38 4.337 -6.896 3.941 1.00 0.00 H new ATOM 0 HA ILE A 38 6.262 -7.235 5.938 1.00 0.00 H new ATOM 0 HB ILE A 38 3.812 -5.427 5.811 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.506 -5.210 3.972 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.272 -3.759 4.927 1.00 0.00 H new ATOM 0 HG21 ILE A 38 4.975 -4.044 7.487 1.00 0.00 H new ATOM 0 HG22 ILE A 38 4.598 -5.664 8.120 1.00 0.00 H new ATOM 0 HG23 ILE A 38 6.256 -5.273 7.607 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.646 -4.133 4.469 1.00 0.00 H new ATOM 0 HD12 ILE A 38 7.319 -4.259 6.214 1.00 0.00 H new ATOM 0 HD13 ILE A 38 7.557 -5.732 5.244 1.00 0.00 H new ATOM 605 N ASP A 39 3.147 -7.804 6.945 1.00 0.00 N ATOM 606 CA ASP A 39 2.348 -8.493 7.952 1.00 0.00 C ATOM 607 C ASP A 39 1.137 -9.168 7.315 1.00 0.00 C ATOM 608 O ASP A 39 0.966 -9.135 6.096 1.00 0.00 O ATOM 609 CB ASP A 39 1.891 -7.511 9.031 1.00 0.00 C ATOM 610 CG ASP A 39 3.030 -7.059 9.923 1.00 0.00 C ATOM 611 OD1 ASP A 39 4.117 -7.670 9.851 1.00 0.00 O ATOM 612 OD2 ASP A 39 2.835 -6.096 10.693 1.00 0.00 O ATOM 0 H ASP A 39 2.601 -7.300 6.246 1.00 0.00 H new ATOM 0 HA ASP A 39 2.970 -9.261 8.411 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.437 -6.641 8.557 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.119 -7.980 9.642 1.00 0.00 H new ATOM 617 N GLN A 40 0.300 -9.779 8.147 1.00 0.00 N ATOM 618 CA GLN A 40 -0.894 -10.463 7.665 1.00 0.00 C ATOM 619 C GLN A 40 -1.920 -9.463 7.142 1.00 0.00 C ATOM 620 O GLN A 40 -2.875 -9.838 6.463 1.00 0.00 O ATOM 621 CB GLN A 40 -1.510 -11.308 8.781 1.00 0.00 C ATOM 622 CG GLN A 40 -1.934 -10.496 9.994 1.00 0.00 C ATOM 623 CD GLN A 40 -3.087 -11.131 10.747 1.00 0.00 C ATOM 624 OE1 GLN A 40 -3.931 -11.806 10.158 1.00 0.00 O ATOM 625 NE2 GLN A 40 -3.128 -10.917 12.057 1.00 0.00 N ATOM 0 H GLN A 40 0.427 -9.814 9.158 1.00 0.00 H new ATOM 0 HA GLN A 40 -0.601 -11.118 6.844 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -2.377 -11.838 8.388 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -0.789 -12.064 9.094 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -1.084 -10.384 10.667 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -2.222 -9.495 9.674 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -2.407 -10.351 12.504 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -3.880 -11.319 12.616 1.00 0.00 H new ATOM 634 N ASN A 41 -1.715 -8.190 7.463 1.00 0.00 N ATOM 635 CA ASN A 41 -2.624 -7.136 7.027 1.00 0.00 C ATOM 636 C ASN A 41 -1.853 -5.978 6.401 1.00 0.00 C ATOM 637 O ASN A 41 -2.367 -4.865 6.289 1.00 0.00 O ATOM 638 CB ASN A 41 -3.457 -6.631 8.206 1.00 0.00 C ATOM 639 CG ASN A 41 -4.730 -7.432 8.400 1.00 0.00 C ATOM 640 OD1 ASN A 41 -5.705 -7.255 7.671 1.00 0.00 O ATOM 641 ND2 ASN A 41 -4.725 -8.319 9.388 1.00 0.00 N ATOM 0 H ASN A 41 -0.928 -7.863 8.023 1.00 0.00 H new ATOM 0 HA ASN A 41 -3.291 -7.555 6.274 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.859 -6.678 9.116 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.711 -5.583 8.045 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -5.553 -8.887 9.567 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -3.893 -8.432 9.968 1.00 0.00 H new ATOM 648 N TRP A 42 -0.618 -6.248 5.995 1.00 0.00 N ATOM 649 CA TRP A 42 0.225 -5.228 5.380 1.00 0.00 C ATOM 650 C TRP A 42 0.965 -5.790 4.171 1.00 0.00 C ATOM 651 O TRP A 42 0.994 -7.003 3.958 1.00 0.00 O ATOM 652 CB TRP A 42 1.227 -4.683 6.398 1.00 0.00 C ATOM 653 CG TRP A 42 0.599 -3.800 7.434 1.00 0.00 C ATOM 654 CD1 TRP A 42 0.045 -4.192 8.619 1.00 0.00 C ATOM 655 CD2 TRP A 42 0.461 -2.376 7.376 1.00 0.00 C ATOM 656 NE1 TRP A 42 -0.430 -3.098 9.301 1.00 0.00 N ATOM 657 CE2 TRP A 42 -0.186 -1.972 8.560 1.00 0.00 C ATOM 658 CE3 TRP A 42 0.822 -1.403 6.441 1.00 0.00 C ATOM 659 CZ2 TRP A 42 -0.480 -0.638 8.830 1.00 0.00 C ATOM 660 CZ3 TRP A 42 0.530 -0.079 6.710 1.00 0.00 C ATOM 661 CH2 TRP A 42 -0.115 0.294 7.897 1.00 0.00 C ATOM 0 H TRP A 42 -0.178 -7.164 6.080 1.00 0.00 H new ATOM 0 HA TRP A 42 -0.419 -4.415 5.043 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.721 -5.518 6.894 1.00 0.00 H new ATOM 0 HB3 TRP A 42 2.000 -4.122 5.872 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -0.011 -5.212 8.969 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -0.890 -3.121 10.211 1.00 0.00 H new ATOM 0 HE3 TRP A 42 1.321 -1.680 5.524 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -0.978 -0.349 9.743 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 0.804 0.681 5.993 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -0.328 1.337 8.079 1.00 0.00 H new ATOM 672 N TYR A 43 1.562 -4.903 3.383 1.00 0.00 N ATOM 673 CA TYR A 43 2.301 -5.311 2.194 1.00 0.00 C ATOM 674 C TYR A 43 3.415 -4.318 1.877 1.00 0.00 C ATOM 675 O TYR A 43 3.475 -3.232 2.453 1.00 0.00 O ATOM 676 CB TYR A 43 1.355 -5.433 0.998 1.00 0.00 C ATOM 677 CG TYR A 43 0.602 -6.743 0.952 1.00 0.00 C ATOM 678 CD1 TYR A 43 1.266 -7.954 1.107 1.00 0.00 C ATOM 679 CD2 TYR A 43 -0.773 -6.770 0.754 1.00 0.00 C ATOM 680 CE1 TYR A 43 0.582 -9.154 1.065 1.00 0.00 C ATOM 681 CE2 TYR A 43 -1.465 -7.965 0.712 1.00 0.00 C ATOM 682 CZ TYR A 43 -0.783 -9.154 0.868 1.00 0.00 C ATOM 683 OH TYR A 43 -1.469 -10.347 0.827 1.00 0.00 O ATOM 0 H TYR A 43 1.549 -3.896 3.546 1.00 0.00 H new ATOM 0 HA TYR A 43 2.752 -6.283 2.393 1.00 0.00 H new ATOM 0 HB2 TYR A 43 0.638 -4.612 1.028 1.00 0.00 H new ATOM 0 HB3 TYR A 43 1.929 -5.321 0.078 1.00 0.00 H new ATOM 0 HD1 TYR A 43 2.335 -7.957 1.263 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -1.310 -5.841 0.631 1.00 0.00 H new ATOM 0 HE1 TYR A 43 1.113 -10.086 1.186 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -2.534 -7.968 0.558 1.00 0.00 H new ATOM 0 HH TYR A 43 -2.422 -10.171 0.682 1.00 0.00 H new ATOM 693 N GLU A 44 4.295 -4.700 0.957 1.00 0.00 N ATOM 694 CA GLU A 44 5.407 -3.844 0.563 1.00 0.00 C ATOM 695 C GLU A 44 5.623 -3.892 -0.947 1.00 0.00 C ATOM 696 O GLU A 44 5.806 -4.963 -1.524 1.00 0.00 O ATOM 697 CB GLU A 44 6.687 -4.267 1.287 1.00 0.00 C ATOM 698 CG GLU A 44 7.939 -3.591 0.754 1.00 0.00 C ATOM 699 CD GLU A 44 8.146 -2.206 1.335 1.00 0.00 C ATOM 700 OE1 GLU A 44 8.106 -2.071 2.576 1.00 0.00 O ATOM 701 OE2 GLU A 44 8.346 -1.256 0.549 1.00 0.00 O ATOM 0 H GLU A 44 4.259 -5.596 0.471 1.00 0.00 H new ATOM 0 HA GLU A 44 5.161 -2.820 0.844 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.586 -4.041 2.348 1.00 0.00 H new ATOM 0 HB3 GLU A 44 6.803 -5.347 1.201 1.00 0.00 H new ATOM 0 HG2 GLU A 44 8.807 -4.210 0.982 1.00 0.00 H new ATOM 0 HG3 GLU A 44 7.875 -3.520 -0.332 1.00 0.00 H new ATOM 708 N GLY A 45 5.601 -2.724 -1.580 1.00 0.00 N ATOM 709 CA GLY A 45 5.795 -2.655 -3.017 1.00 0.00 C ATOM 710 C GLY A 45 6.363 -1.322 -3.462 1.00 0.00 C ATOM 711 O GLY A 45 6.925 -0.580 -2.657 1.00 0.00 O ATOM 0 H GLY A 45 5.452 -1.824 -1.124 1.00 0.00 H new ATOM 0 HA2 GLY A 45 6.467 -3.455 -3.329 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.842 -2.826 -3.518 1.00 0.00 H new ATOM 715 N GLU A 46 6.218 -1.018 -4.748 1.00 0.00 N ATOM 716 CA GLU A 46 6.725 0.234 -5.298 1.00 0.00 C ATOM 717 C GLU A 46 5.616 1.002 -6.012 1.00 0.00 C ATOM 718 O GLU A 46 4.651 0.412 -6.499 1.00 0.00 O ATOM 719 CB GLU A 46 7.877 -0.038 -6.267 1.00 0.00 C ATOM 720 CG GLU A 46 8.319 1.188 -7.048 1.00 0.00 C ATOM 721 CD GLU A 46 7.532 1.377 -8.330 1.00 0.00 C ATOM 722 OE1 GLU A 46 6.436 0.791 -8.447 1.00 0.00 O ATOM 723 OE2 GLU A 46 8.014 2.112 -9.218 1.00 0.00 O ATOM 0 H GLU A 46 5.754 -1.621 -5.428 1.00 0.00 H new ATOM 0 HA GLU A 46 7.092 0.843 -4.471 1.00 0.00 H new ATOM 0 HB2 GLU A 46 8.727 -0.427 -5.707 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.574 -0.815 -6.969 1.00 0.00 H new ATOM 0 HG2 GLU A 46 8.205 2.073 -6.422 1.00 0.00 H new ATOM 0 HG3 GLU A 46 9.379 1.100 -7.286 1.00 0.00 H new ATOM 730 N HIS A 47 5.762 2.322 -6.070 1.00 0.00 N ATOM 731 CA HIS A 47 4.774 3.172 -6.725 1.00 0.00 C ATOM 732 C HIS A 47 5.342 4.564 -6.986 1.00 0.00 C ATOM 733 O HIS A 47 5.906 5.193 -6.090 1.00 0.00 O ATOM 734 CB HIS A 47 3.512 3.276 -5.868 1.00 0.00 C ATOM 735 CG HIS A 47 2.492 4.226 -6.416 1.00 0.00 C ATOM 736 ND1 HIS A 47 2.493 5.576 -6.135 1.00 0.00 N ATOM 737 CD2 HIS A 47 1.435 4.015 -7.235 1.00 0.00 C ATOM 738 CE1 HIS A 47 1.480 6.153 -6.755 1.00 0.00 C ATOM 739 NE2 HIS A 47 0.822 5.228 -7.430 1.00 0.00 N ATOM 0 H HIS A 47 6.554 2.826 -5.672 1.00 0.00 H new ATOM 0 HA HIS A 47 4.518 2.718 -7.682 1.00 0.00 H new ATOM 0 HB2 HIS A 47 3.063 2.287 -5.776 1.00 0.00 H new ATOM 0 HB3 HIS A 47 3.790 3.594 -4.863 1.00 0.00 H new ATOM 0 HD2 HIS A 47 1.131 3.068 -7.657 1.00 0.00 H new ATOM 0 HE1 HIS A 47 1.232 7.203 -6.717 1.00 0.00 H new ATOM 0 HE2 HIS A 47 -0.007 5.389 -8.003 1.00 0.00 H new ATOM 748 N HIS A 48 5.189 5.039 -8.218 1.00 0.00 N ATOM 749 CA HIS A 48 5.687 6.356 -8.597 1.00 0.00 C ATOM 750 C HIS A 48 7.111 6.566 -8.089 1.00 0.00 C ATOM 751 O HIS A 48 7.420 7.590 -7.482 1.00 0.00 O ATOM 752 CB HIS A 48 4.771 7.449 -8.045 1.00 0.00 C ATOM 753 CG HIS A 48 5.140 8.827 -8.502 1.00 0.00 C ATOM 754 ND1 HIS A 48 5.159 9.919 -7.661 1.00 0.00 N ATOM 755 CD2 HIS A 48 5.507 9.287 -9.721 1.00 0.00 C ATOM 756 CE1 HIS A 48 5.520 10.991 -8.343 1.00 0.00 C ATOM 757 NE2 HIS A 48 5.737 10.635 -9.596 1.00 0.00 N ATOM 0 H HIS A 48 4.724 4.531 -8.971 1.00 0.00 H new ATOM 0 HA HIS A 48 5.696 6.414 -9.685 1.00 0.00 H new ATOM 0 HB2 HIS A 48 3.745 7.238 -8.346 1.00 0.00 H new ATOM 0 HB3 HIS A 48 4.797 7.417 -6.956 1.00 0.00 H new ATOM 0 HD2 HIS A 48 5.601 8.702 -10.624 1.00 0.00 H new ATOM 0 HE1 HIS A 48 5.621 11.989 -7.944 1.00 0.00 H new ATOM 0 HE2 HIS A 48 6.028 11.259 -10.348 1.00 0.00 H new ATOM 766 N GLY A 49 7.974 5.586 -8.341 1.00 0.00 N ATOM 767 CA GLY A 49 9.354 5.682 -7.901 1.00 0.00 C ATOM 768 C GLY A 49 9.477 5.783 -6.394 1.00 0.00 C ATOM 769 O GLY A 49 10.413 6.396 -5.880 1.00 0.00 O ATOM 0 H GLY A 49 7.742 4.728 -8.842 1.00 0.00 H new ATOM 0 HA2 GLY A 49 9.905 4.808 -8.249 1.00 0.00 H new ATOM 0 HA3 GLY A 49 9.818 6.555 -8.360 1.00 0.00 H new ATOM 773 N ARG A 50 8.528 5.182 -5.683 1.00 0.00 N ATOM 774 CA ARG A 50 8.533 5.209 -4.225 1.00 0.00 C ATOM 775 C ARG A 50 8.330 3.809 -3.655 1.00 0.00 C ATOM 776 O ARG A 50 7.555 3.015 -4.189 1.00 0.00 O ATOM 777 CB ARG A 50 7.439 6.145 -3.708 1.00 0.00 C ATOM 778 CG ARG A 50 7.454 6.324 -2.199 1.00 0.00 C ATOM 779 CD ARG A 50 8.399 7.440 -1.780 1.00 0.00 C ATOM 780 NE ARG A 50 7.762 8.752 -1.853 1.00 0.00 N ATOM 781 CZ ARG A 50 6.892 9.198 -0.954 1.00 0.00 C ATOM 782 NH1 ARG A 50 6.557 8.441 0.082 1.00 0.00 N ATOM 783 NH2 ARG A 50 6.356 10.404 -1.089 1.00 0.00 N ATOM 0 H ARG A 50 7.746 4.671 -6.093 1.00 0.00 H new ATOM 0 HA ARG A 50 9.504 5.579 -3.896 1.00 0.00 H new ATOM 0 HB2 ARG A 50 7.553 7.120 -4.182 1.00 0.00 H new ATOM 0 HB3 ARG A 50 6.467 5.755 -4.010 1.00 0.00 H new ATOM 0 HG2 ARG A 50 6.447 6.548 -1.848 1.00 0.00 H new ATOM 0 HG3 ARG A 50 7.757 5.391 -1.724 1.00 0.00 H new ATOM 0 HD2 ARG A 50 8.743 7.260 -0.762 1.00 0.00 H new ATOM 0 HD3 ARG A 50 9.280 7.429 -2.421 1.00 0.00 H new ATOM 0 HE ARG A 50 7.998 9.359 -2.638 1.00 0.00 H new ATOM 0 HH11 ARG A 50 6.968 7.514 0.190 1.00 0.00 H new ATOM 0 HH12 ARG A 50 5.889 8.786 0.771 1.00 0.00 H new ATOM 0 HH21 ARG A 50 6.612 10.990 -1.884 1.00 0.00 H new ATOM 0 HH22 ARG A 50 5.688 10.745 -0.398 1.00 0.00 H new ATOM 797 N VAL A 51 9.033 3.511 -2.566 1.00 0.00 N ATOM 798 CA VAL A 51 8.930 2.207 -1.922 1.00 0.00 C ATOM 799 C VAL A 51 8.513 2.346 -0.463 1.00 0.00 C ATOM 800 O VAL A 51 8.999 3.221 0.252 1.00 0.00 O ATOM 801 CB VAL A 51 10.264 1.440 -1.993 1.00 0.00 C ATOM 802 CG1 VAL A 51 10.150 0.103 -1.275 1.00 0.00 C ATOM 803 CG2 VAL A 51 10.689 1.242 -3.440 1.00 0.00 C ATOM 0 H VAL A 51 9.680 4.156 -2.112 1.00 0.00 H new ATOM 0 HA VAL A 51 8.167 1.646 -2.462 1.00 0.00 H new ATOM 0 HB VAL A 51 11.030 2.031 -1.491 1.00 0.00 H new ATOM 0 HG11 VAL A 51 11.102 -0.425 -1.336 1.00 0.00 H new ATOM 0 HG12 VAL A 51 9.895 0.272 -0.229 1.00 0.00 H new ATOM 0 HG13 VAL A 51 9.372 -0.498 -1.746 1.00 0.00 H new ATOM 0 HG21 VAL A 51 11.633 0.698 -3.471 1.00 0.00 H new ATOM 0 HG22 VAL A 51 9.925 0.672 -3.969 1.00 0.00 H new ATOM 0 HG23 VAL A 51 10.814 2.213 -3.919 1.00 0.00 H new ATOM 813 N GLY A 52 7.607 1.476 -0.026 1.00 0.00 N ATOM 814 CA GLY A 52 7.140 1.518 1.347 1.00 0.00 C ATOM 815 C GLY A 52 6.162 0.403 1.661 1.00 0.00 C ATOM 816 O GLY A 52 6.038 -0.556 0.898 1.00 0.00 O ATOM 0 H GLY A 52 7.188 0.743 -0.599 1.00 0.00 H new ATOM 0 HA2 GLY A 52 7.994 1.448 2.020 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.663 2.480 1.536 1.00 0.00 H new ATOM 820 N ILE A 53 5.467 0.527 2.787 1.00 0.00 N ATOM 821 CA ILE A 53 4.496 -0.479 3.200 1.00 0.00 C ATOM 822 C ILE A 53 3.079 0.082 3.173 1.00 0.00 C ATOM 823 O ILE A 53 2.879 1.296 3.226 1.00 0.00 O ATOM 824 CB ILE A 53 4.801 -1.008 4.613 1.00 0.00 C ATOM 825 CG1 ILE A 53 4.542 0.081 5.656 1.00 0.00 C ATOM 826 CG2 ILE A 53 6.239 -1.498 4.697 1.00 0.00 C ATOM 827 CD1 ILE A 53 4.346 -0.458 7.056 1.00 0.00 C ATOM 0 H ILE A 53 5.558 1.314 3.429 1.00 0.00 H new ATOM 0 HA ILE A 53 4.571 -1.302 2.489 1.00 0.00 H new ATOM 0 HB ILE A 53 4.139 -1.849 4.821 1.00 0.00 H new ATOM 0 HG12 ILE A 53 5.380 0.778 5.658 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.657 0.647 5.366 1.00 0.00 H new ATOM 0 HG21 ILE A 53 6.439 -1.869 5.702 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.392 -2.302 3.977 1.00 0.00 H new ATOM 0 HG23 ILE A 53 6.918 -0.675 4.472 1.00 0.00 H new ATOM 0 HD11 ILE A 53 4.167 0.369 7.743 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.490 -1.132 7.070 1.00 0.00 H new ATOM 0 HD13 ILE A 53 5.240 -1.000 7.366 1.00 0.00 H new ATOM 839 N PHE A 54 2.097 -0.810 3.093 1.00 0.00 N ATOM 840 CA PHE A 54 0.696 -0.404 3.061 1.00 0.00 C ATOM 841 C PHE A 54 -0.218 -1.581 3.390 1.00 0.00 C ATOM 842 O PHE A 54 0.087 -2.737 3.098 1.00 0.00 O ATOM 843 CB PHE A 54 0.340 0.166 1.687 1.00 0.00 C ATOM 844 CG PHE A 54 0.780 -0.705 0.545 1.00 0.00 C ATOM 845 CD1 PHE A 54 -0.026 -1.736 0.091 1.00 0.00 C ATOM 846 CD2 PHE A 54 2.001 -0.492 -0.075 1.00 0.00 C ATOM 847 CE1 PHE A 54 0.376 -2.539 -0.960 1.00 0.00 C ATOM 848 CE2 PHE A 54 2.408 -1.291 -1.127 1.00 0.00 C ATOM 849 CZ PHE A 54 1.595 -2.316 -1.569 1.00 0.00 C ATOM 0 H PHE A 54 2.245 -1.818 3.049 1.00 0.00 H new ATOM 0 HA PHE A 54 0.549 0.369 3.815 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -0.739 0.309 1.630 1.00 0.00 H new ATOM 0 HB3 PHE A 54 0.798 1.150 1.581 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -0.980 -1.915 0.564 1.00 0.00 H new ATOM 0 HD2 PHE A 54 2.642 0.307 0.268 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -0.262 -3.339 -1.304 1.00 0.00 H new ATOM 0 HE2 PHE A 54 3.361 -1.114 -1.603 1.00 0.00 H new ATOM 0 HZ PHE A 54 1.912 -2.942 -2.390 1.00 0.00 H new ATOM 859 N PRO A 55 -1.368 -1.280 4.012 1.00 0.00 N ATOM 860 CA PRO A 55 -2.351 -2.298 4.394 1.00 0.00 C ATOM 861 C PRO A 55 -3.051 -2.910 3.185 1.00 0.00 C ATOM 862 O PRO A 55 -3.337 -2.220 2.207 1.00 0.00 O ATOM 863 CB PRO A 55 -3.351 -1.521 5.254 1.00 0.00 C ATOM 864 CG PRO A 55 -3.235 -0.110 4.788 1.00 0.00 C ATOM 865 CD PRO A 55 -1.797 0.077 4.390 1.00 0.00 C ATOM 0 HA PRO A 55 -1.887 -3.139 4.910 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -4.365 -1.899 5.122 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -3.113 -1.609 6.314 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -3.901 0.079 3.946 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -3.515 0.586 5.578 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -1.698 0.776 3.559 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -1.201 0.472 5.212 1.00 0.00 H new ATOM 873 N ARG A 56 -3.324 -4.209 3.260 1.00 0.00 N ATOM 874 CA ARG A 56 -3.990 -4.913 2.172 1.00 0.00 C ATOM 875 C ARG A 56 -5.451 -4.486 2.061 1.00 0.00 C ATOM 876 O ARG A 56 -5.964 -4.266 0.963 1.00 0.00 O ATOM 877 CB ARG A 56 -3.905 -6.426 2.387 1.00 0.00 C ATOM 878 CG ARG A 56 -4.819 -7.224 1.472 1.00 0.00 C ATOM 879 CD ARG A 56 -4.984 -8.655 1.958 1.00 0.00 C ATOM 880 NE ARG A 56 -5.338 -9.565 0.873 1.00 0.00 N ATOM 881 CZ ARG A 56 -5.372 -10.887 1.003 1.00 0.00 C ATOM 882 NH1 ARG A 56 -5.075 -11.449 2.167 1.00 0.00 N ATOM 883 NH2 ARG A 56 -5.704 -11.648 -0.032 1.00 0.00 N ATOM 0 H ARG A 56 -3.094 -4.794 4.063 1.00 0.00 H new ATOM 0 HA ARG A 56 -3.482 -4.656 1.242 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -2.876 -6.749 2.230 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -4.156 -6.652 3.423 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -5.795 -6.742 1.420 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -4.411 -7.227 0.461 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -4.056 -8.989 2.423 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -5.756 -8.690 2.727 1.00 0.00 H new ATOM 0 HE ARG A 56 -5.572 -9.164 -0.035 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -4.820 -10.866 2.964 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -5.102 -12.464 2.265 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -5.933 -11.218 -0.928 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -5.730 -12.663 0.069 1.00 0.00 H new ATOM 897 N THR A 57 -6.117 -4.371 3.205 1.00 0.00 N ATOM 898 CA THR A 57 -7.519 -3.972 3.237 1.00 0.00 C ATOM 899 C THR A 57 -7.754 -2.725 2.393 1.00 0.00 C ATOM 900 O THR A 57 -8.862 -2.492 1.907 1.00 0.00 O ATOM 901 CB THR A 57 -7.993 -3.700 4.677 1.00 0.00 C ATOM 902 OG1 THR A 57 -9.343 -3.222 4.667 1.00 0.00 O ATOM 903 CG2 THR A 57 -7.094 -2.680 5.360 1.00 0.00 C ATOM 0 H THR A 57 -5.708 -4.549 4.122 1.00 0.00 H new ATOM 0 HA THR A 57 -8.093 -4.801 2.824 1.00 0.00 H new ATOM 0 HB THR A 57 -7.943 -4.635 5.234 1.00 0.00 H new ATOM 0 HG1 THR A 57 -9.637 -3.053 5.586 1.00 0.00 H new ATOM 0 HG21 THR A 57 -7.449 -2.504 6.376 1.00 0.00 H new ATOM 0 HG22 THR A 57 -6.073 -3.059 5.393 1.00 0.00 H new ATOM 0 HG23 THR A 57 -7.115 -1.744 4.801 1.00 0.00 H new ATOM 911 N TYR A 58 -6.707 -1.926 2.221 1.00 0.00 N ATOM 912 CA TYR A 58 -6.801 -0.701 1.436 1.00 0.00 C ATOM 913 C TYR A 58 -6.720 -1.003 -0.057 1.00 0.00 C ATOM 914 O TYR A 58 -7.343 -0.324 -0.874 1.00 0.00 O ATOM 915 CB TYR A 58 -5.689 0.271 1.833 1.00 0.00 C ATOM 916 CG TYR A 58 -6.076 1.210 2.953 1.00 0.00 C ATOM 917 CD1 TYR A 58 -6.093 0.778 4.273 1.00 0.00 C ATOM 918 CD2 TYR A 58 -6.425 2.529 2.691 1.00 0.00 C ATOM 919 CE1 TYR A 58 -6.447 1.632 5.300 1.00 0.00 C ATOM 920 CE2 TYR A 58 -6.778 3.391 3.711 1.00 0.00 C ATOM 921 CZ TYR A 58 -6.788 2.937 5.014 1.00 0.00 C ATOM 922 OH TYR A 58 -7.141 3.792 6.033 1.00 0.00 O ATOM 0 H TYR A 58 -5.783 -2.105 2.615 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.767 -0.241 1.643 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -4.811 -0.299 2.136 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -5.403 0.858 0.960 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -5.825 -0.243 4.501 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -6.420 2.887 1.672 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -6.457 1.279 6.321 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -7.045 4.414 3.490 1.00 0.00 H new ATOM 0 HH TYR A 58 -7.351 4.674 5.662 1.00 0.00 H new ATOM 932 N ILE A 59 -5.947 -2.026 -0.406 1.00 0.00 N ATOM 933 CA ILE A 59 -5.784 -2.420 -1.800 1.00 0.00 C ATOM 934 C ILE A 59 -6.526 -3.720 -2.094 1.00 0.00 C ATOM 935 O ILE A 59 -7.075 -4.350 -1.191 1.00 0.00 O ATOM 936 CB ILE A 59 -4.298 -2.596 -2.165 1.00 0.00 C ATOM 937 CG1 ILE A 59 -3.716 -3.817 -1.452 1.00 0.00 C ATOM 938 CG2 ILE A 59 -3.513 -1.342 -1.808 1.00 0.00 C ATOM 939 CD1 ILE A 59 -3.975 -5.120 -2.176 1.00 0.00 C ATOM 0 H ILE A 59 -5.424 -2.597 0.258 1.00 0.00 H new ATOM 0 HA ILE A 59 -6.206 -1.618 -2.406 1.00 0.00 H new ATOM 0 HB ILE A 59 -4.220 -2.756 -3.240 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -2.640 -3.682 -1.337 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -4.139 -3.878 -0.449 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -2.465 -1.482 -2.072 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -3.916 -0.492 -2.358 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -3.596 -1.153 -0.738 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -3.534 -5.943 -1.613 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -5.050 -5.278 -2.268 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -3.528 -5.079 -3.169 1.00 0.00 H new ATOM 951 N GLU A 60 -6.535 -4.115 -3.363 1.00 0.00 N ATOM 952 CA GLU A 60 -7.208 -5.341 -3.775 1.00 0.00 C ATOM 953 C GLU A 60 -6.402 -6.072 -4.845 1.00 0.00 C ATOM 954 O GLU A 60 -6.219 -5.567 -5.954 1.00 0.00 O ATOM 955 CB GLU A 60 -8.610 -5.027 -4.304 1.00 0.00 C ATOM 956 CG GLU A 60 -9.251 -6.182 -5.053 1.00 0.00 C ATOM 957 CD GLU A 60 -9.740 -7.279 -4.127 1.00 0.00 C ATOM 958 OE1 GLU A 60 -10.256 -6.950 -3.038 1.00 0.00 O ATOM 959 OE2 GLU A 60 -9.606 -8.466 -4.491 1.00 0.00 O ATOM 0 H GLU A 60 -6.085 -3.605 -4.123 1.00 0.00 H new ATOM 0 HA GLU A 60 -7.293 -5.989 -2.902 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -9.250 -4.748 -3.467 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -8.554 -4.162 -4.965 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -10.089 -5.808 -5.641 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -8.530 -6.599 -5.755 1.00 0.00 H new ATOM 966 N LEU A 61 -5.920 -7.262 -4.504 1.00 0.00 N ATOM 967 CA LEU A 61 -5.132 -8.063 -5.433 1.00 0.00 C ATOM 968 C LEU A 61 -5.922 -8.357 -6.705 1.00 0.00 C ATOM 969 O LEU A 61 -7.116 -8.655 -6.652 1.00 0.00 O ATOM 970 CB LEU A 61 -4.703 -9.374 -4.771 1.00 0.00 C ATOM 971 CG LEU A 61 -3.449 -9.307 -3.899 1.00 0.00 C ATOM 972 CD1 LEU A 61 -3.335 -10.551 -3.033 1.00 0.00 C ATOM 973 CD2 LEU A 61 -2.207 -9.140 -4.763 1.00 0.00 C ATOM 0 H LEU A 61 -6.061 -7.693 -3.591 1.00 0.00 H new ATOM 0 HA LEU A 61 -4.244 -7.492 -5.703 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -5.529 -9.735 -4.158 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -4.538 -10.116 -5.553 1.00 0.00 H new ATOM 0 HG LEU A 61 -3.531 -8.440 -3.244 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -2.437 -10.486 -2.419 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -4.210 -10.627 -2.388 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -3.276 -11.434 -3.670 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -1.324 -9.094 -4.126 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -2.120 -9.987 -5.443 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -2.286 -8.219 -5.340 1.00 0.00 H new ATOM 985 N LEU A 62 -5.248 -8.273 -7.846 1.00 0.00 N ATOM 986 CA LEU A 62 -5.886 -8.532 -9.132 1.00 0.00 C ATOM 987 C LEU A 62 -5.659 -9.974 -9.572 1.00 0.00 C ATOM 988 O LEU A 62 -4.767 -10.655 -9.066 1.00 0.00 O ATOM 989 CB LEU A 62 -5.347 -7.572 -10.194 1.00 0.00 C ATOM 990 CG LEU A 62 -5.658 -6.090 -9.980 1.00 0.00 C ATOM 991 CD1 LEU A 62 -4.810 -5.227 -10.901 1.00 0.00 C ATOM 992 CD2 LEU A 62 -7.139 -5.818 -10.206 1.00 0.00 C ATOM 0 H LEU A 62 -4.260 -8.028 -7.907 1.00 0.00 H new ATOM 0 HA LEU A 62 -6.958 -8.371 -9.016 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -4.265 -7.691 -10.247 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -5.749 -7.871 -11.162 1.00 0.00 H new ATOM 0 HG LEU A 62 -5.414 -5.833 -8.949 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -5.046 -4.176 -10.734 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -3.754 -5.400 -10.692 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -5.021 -5.486 -11.939 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -7.342 -4.759 -10.049 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -7.408 -6.092 -11.226 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -7.729 -6.408 -9.504 1.00 0.00 H new