USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=8 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 X(o=0,f=0) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -145:sc= -0.204 (180deg=-1.69!) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ -124:sc= -0.0238 (180deg=-1.05) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 30:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= 0 X(o=0,f=0.028) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 ASN : amide:sc=-0.00718 X(o=-0.0072,f=-0.19) USER MOD Single : A 43 TYR OH : rot 180:sc= -0.0289 USER MOD Single : A 47 HIS : no HD1:sc= -0.214 K(o=-0.17,f=-6.3!) USER MOD Single : A 48 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 57 THR OG1 : rot 11:sc= 0.794! USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 7.052 -8.567 -8.238 1.00 0.00 N ATOM 60 CA GLY A 7 5.935 -8.148 -7.411 1.00 0.00 C ATOM 61 C GLY A 7 4.601 -8.613 -7.959 1.00 0.00 C ATOM 62 O GLY A 7 4.519 -9.086 -9.093 1.00 0.00 O ATOM 0 HA2 GLY A 7 6.067 -8.540 -6.403 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.933 -7.061 -7.332 1.00 0.00 H new ATOM 66 N ARG A 8 3.553 -8.482 -7.153 1.00 0.00 N ATOM 67 CA ARG A 8 2.216 -8.895 -7.563 1.00 0.00 C ATOM 68 C ARG A 8 1.340 -7.682 -7.864 1.00 0.00 C ATOM 69 O ARG A 8 1.429 -6.644 -7.208 1.00 0.00 O ATOM 70 CB ARG A 8 1.566 -9.749 -6.473 1.00 0.00 C ATOM 71 CG ARG A 8 2.372 -10.985 -6.106 1.00 0.00 C ATOM 72 CD ARG A 8 1.515 -12.016 -5.389 1.00 0.00 C ATOM 73 NE ARG A 8 2.296 -12.826 -4.459 1.00 0.00 N ATOM 74 CZ ARG A 8 2.697 -12.396 -3.267 1.00 0.00 C ATOM 75 NH1 ARG A 8 2.390 -11.171 -2.864 1.00 0.00 N ATOM 76 NH2 ARG A 8 3.405 -13.193 -2.477 1.00 0.00 N ATOM 0 H ARG A 8 3.604 -8.093 -6.212 1.00 0.00 H new ATOM 0 HA ARG A 8 2.310 -9.488 -8.472 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.426 -9.139 -5.581 1.00 0.00 H new ATOM 0 HB3 ARG A 8 0.575 -10.058 -6.807 1.00 0.00 H new ATOM 0 HG2 ARG A 8 2.795 -11.426 -7.009 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.209 -10.699 -5.469 1.00 0.00 H new ATOM 0 HD2 ARG A 8 0.717 -11.510 -4.846 1.00 0.00 H new ATOM 0 HD3 ARG A 8 1.039 -12.665 -6.124 1.00 0.00 H new ATOM 0 HE ARG A 8 2.548 -13.774 -4.739 1.00 0.00 H new ATOM 0 HH11 ARG A 8 1.845 -10.557 -3.469 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.699 -10.843 -1.949 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.642 -14.136 -2.784 1.00 0.00 H new ATOM 0 HH22 ARG A 8 3.712 -12.862 -1.562 1.00 0.00 H new ATOM 90 N PRO A 9 0.474 -7.815 -8.879 1.00 0.00 N ATOM 91 CA PRO A 9 -0.434 -6.740 -9.290 1.00 0.00 C ATOM 92 C PRO A 9 -1.529 -6.482 -8.261 1.00 0.00 C ATOM 93 O PRO A 9 -2.227 -7.403 -7.838 1.00 0.00 O ATOM 94 CB PRO A 9 -1.040 -7.267 -10.594 1.00 0.00 C ATOM 95 CG PRO A 9 -0.940 -8.749 -10.486 1.00 0.00 C ATOM 96 CD PRO A 9 0.314 -9.024 -9.704 1.00 0.00 C ATOM 0 HA PRO A 9 0.085 -5.788 -9.399 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.076 -6.947 -10.707 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.495 -6.896 -11.462 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.813 -9.163 -9.982 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -0.893 -9.210 -11.473 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.216 -9.919 -9.090 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.171 -9.179 -10.360 1.00 0.00 H new ATOM 104 N ALA A 10 -1.674 -5.222 -7.862 1.00 0.00 N ATOM 105 CA ALA A 10 -2.686 -4.843 -6.884 1.00 0.00 C ATOM 106 C ALA A 10 -3.209 -3.436 -7.152 1.00 0.00 C ATOM 107 O ALA A 10 -2.458 -2.553 -7.568 1.00 0.00 O ATOM 108 CB ALA A 10 -2.120 -4.938 -5.474 1.00 0.00 C ATOM 0 H ALA A 10 -1.104 -4.447 -8.201 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.522 -5.537 -6.976 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.887 -4.652 -4.754 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.802 -5.962 -5.278 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.265 -4.268 -5.379 1.00 0.00 H new ATOM 114 N ARG A 11 -4.501 -3.233 -6.914 1.00 0.00 N ATOM 115 CA ARG A 11 -5.123 -1.933 -7.132 1.00 0.00 C ATOM 116 C ARG A 11 -5.492 -1.277 -5.804 1.00 0.00 C ATOM 117 O ARG A 11 -6.033 -1.926 -4.909 1.00 0.00 O ATOM 118 CB ARG A 11 -6.372 -2.082 -8.003 1.00 0.00 C ATOM 119 CG ARG A 11 -7.053 -0.761 -8.323 1.00 0.00 C ATOM 120 CD ARG A 11 -8.145 -0.936 -9.366 1.00 0.00 C ATOM 121 NE ARG A 11 -9.268 -1.718 -8.857 1.00 0.00 N ATOM 122 CZ ARG A 11 -10.131 -2.360 -9.638 1.00 0.00 C ATOM 123 NH1 ARG A 11 -9.999 -2.311 -10.956 1.00 0.00 N ATOM 124 NH2 ARG A 11 -11.127 -3.051 -9.100 1.00 0.00 N ATOM 0 H ARG A 11 -5.137 -3.952 -6.570 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.403 -1.295 -7.645 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.097 -2.575 -8.936 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.083 -2.734 -7.495 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.482 -0.341 -7.413 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.313 -0.047 -8.685 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.501 0.043 -9.686 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.730 -1.428 -10.246 1.00 0.00 H new ATOM 0 HE ARG A 11 -9.397 -1.775 -7.847 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -9.234 -1.780 -11.373 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -10.662 -2.804 -11.554 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.231 -3.090 -8.086 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -11.789 -3.543 -9.700 1.00 0.00 H new ATOM 138 N ALA A 12 -5.194 0.012 -5.685 1.00 0.00 N ATOM 139 CA ALA A 12 -5.495 0.756 -4.468 1.00 0.00 C ATOM 140 C ALA A 12 -6.990 1.033 -4.350 1.00 0.00 C ATOM 141 O ALA A 12 -7.543 1.846 -5.091 1.00 0.00 O ATOM 142 CB ALA A 12 -4.711 2.060 -4.439 1.00 0.00 C ATOM 0 H ALA A 12 -4.744 0.563 -6.416 1.00 0.00 H new ATOM 0 HA ALA A 12 -5.196 0.146 -3.615 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.946 2.605 -3.525 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.643 1.843 -4.468 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.982 2.667 -5.303 1.00 0.00 H new ATOM 148 N LYS A 13 -7.641 0.351 -3.413 1.00 0.00 N ATOM 149 CA LYS A 13 -9.072 0.523 -3.196 1.00 0.00 C ATOM 150 C LYS A 13 -9.372 1.898 -2.608 1.00 0.00 C ATOM 151 O LYS A 13 -10.430 2.475 -2.862 1.00 0.00 O ATOM 152 CB LYS A 13 -9.602 -0.569 -2.264 1.00 0.00 C ATOM 153 CG LYS A 13 -9.845 -1.898 -2.959 1.00 0.00 C ATOM 154 CD LYS A 13 -11.134 -1.879 -3.762 1.00 0.00 C ATOM 155 CE LYS A 13 -12.354 -2.011 -2.863 1.00 0.00 C ATOM 156 NZ LYS A 13 -13.590 -2.294 -3.642 1.00 0.00 N ATOM 0 H LYS A 13 -7.199 -0.326 -2.792 1.00 0.00 H new ATOM 0 HA LYS A 13 -9.573 0.443 -4.161 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -8.891 -0.718 -1.452 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.534 -0.229 -1.813 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.007 -2.123 -3.619 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.889 -2.695 -2.217 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.197 -0.950 -4.328 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -11.125 -2.694 -4.486 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -12.188 -2.811 -2.142 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -12.487 -1.091 -2.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -14.398 -2.377 -2.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -13.763 -1.518 -4.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -13.474 -3.185 -4.166 1.00 0.00 H new ATOM 170 N PHE A 14 -8.435 2.418 -1.823 1.00 0.00 N ATOM 171 CA PHE A 14 -8.599 3.726 -1.199 1.00 0.00 C ATOM 172 C PHE A 14 -7.265 4.462 -1.120 1.00 0.00 C ATOM 173 O PHE A 14 -6.202 3.841 -1.096 1.00 0.00 O ATOM 174 CB PHE A 14 -9.196 3.575 0.201 1.00 0.00 C ATOM 175 CG PHE A 14 -10.344 2.609 0.263 1.00 0.00 C ATOM 176 CD1 PHE A 14 -11.640 3.037 0.025 1.00 0.00 C ATOM 177 CD2 PHE A 14 -10.128 1.273 0.559 1.00 0.00 C ATOM 178 CE1 PHE A 14 -12.699 2.150 0.082 1.00 0.00 C ATOM 179 CE2 PHE A 14 -11.182 0.381 0.618 1.00 0.00 C ATOM 180 CZ PHE A 14 -12.469 0.821 0.378 1.00 0.00 C ATOM 0 H PHE A 14 -7.554 1.954 -1.604 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.281 4.312 -1.815 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -8.416 3.244 0.886 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -9.534 4.551 0.550 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -11.825 4.075 -0.208 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -9.123 0.924 0.746 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -13.705 2.496 -0.105 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -11.000 -0.658 0.851 1.00 0.00 H new ATOM 0 HZ PHE A 14 -13.295 0.126 0.422 1.00 0.00 H new ATOM 190 N ASP A 15 -7.329 5.788 -1.079 1.00 0.00 N ATOM 191 CA ASP A 15 -6.127 6.610 -1.002 1.00 0.00 C ATOM 192 C ASP A 15 -5.421 6.416 0.336 1.00 0.00 C ATOM 193 O ASP A 15 -6.066 6.242 1.371 1.00 0.00 O ATOM 194 CB ASP A 15 -6.479 8.085 -1.198 1.00 0.00 C ATOM 195 CG ASP A 15 -7.781 8.465 -0.522 1.00 0.00 C ATOM 196 OD1 ASP A 15 -7.797 8.564 0.723 1.00 0.00 O ATOM 197 OD2 ASP A 15 -8.785 8.664 -1.237 1.00 0.00 O ATOM 0 H ASP A 15 -8.201 6.317 -1.098 1.00 0.00 H new ATOM 0 HA ASP A 15 -5.451 6.297 -1.798 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -5.674 8.703 -0.802 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -6.551 8.300 -2.264 1.00 0.00 H new ATOM 202 N PHE A 16 -4.093 6.446 0.309 1.00 0.00 N ATOM 203 CA PHE A 16 -3.299 6.271 1.520 1.00 0.00 C ATOM 204 C PHE A 16 -2.207 7.333 1.612 1.00 0.00 C ATOM 205 O PHE A 16 -1.468 7.565 0.655 1.00 0.00 O ATOM 206 CB PHE A 16 -2.673 4.875 1.547 1.00 0.00 C ATOM 207 CG PHE A 16 -1.891 4.594 2.798 1.00 0.00 C ATOM 208 CD1 PHE A 16 -0.631 5.141 2.981 1.00 0.00 C ATOM 209 CD2 PHE A 16 -2.416 3.783 3.791 1.00 0.00 C ATOM 210 CE1 PHE A 16 0.091 4.883 4.131 1.00 0.00 C ATOM 211 CE2 PHE A 16 -1.698 3.522 4.944 1.00 0.00 C ATOM 212 CZ PHE A 16 -0.444 4.073 5.114 1.00 0.00 C ATOM 0 H PHE A 16 -3.544 6.590 -0.538 1.00 0.00 H new ATOM 0 HA PHE A 16 -3.961 6.381 2.379 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -3.462 4.130 1.446 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.016 4.763 0.684 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -0.208 5.776 2.216 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -3.397 3.350 3.663 1.00 0.00 H new ATOM 0 HE1 PHE A 16 1.073 5.314 4.261 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -2.118 2.888 5.711 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.118 3.871 6.014 1.00 0.00 H new ATOM 222 N LYS A 17 -2.113 7.976 2.771 1.00 0.00 N ATOM 223 CA LYS A 17 -1.112 9.013 2.991 1.00 0.00 C ATOM 224 C LYS A 17 0.076 8.466 3.775 1.00 0.00 C ATOM 225 O LYS A 17 -0.048 8.126 4.951 1.00 0.00 O ATOM 226 CB LYS A 17 -1.729 10.196 3.740 1.00 0.00 C ATOM 227 CG LYS A 17 -2.216 9.845 5.136 1.00 0.00 C ATOM 228 CD LYS A 17 -3.188 10.886 5.666 1.00 0.00 C ATOM 229 CE LYS A 17 -2.458 12.108 6.202 1.00 0.00 C ATOM 230 NZ LYS A 17 -3.346 13.301 6.263 1.00 0.00 N ATOM 0 H LYS A 17 -2.718 7.797 3.572 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.757 9.352 2.018 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -0.991 10.995 3.812 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.565 10.586 3.160 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.701 8.869 5.118 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.363 9.765 5.810 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -3.869 11.188 4.870 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.796 10.448 6.457 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -2.071 11.892 7.198 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -1.600 12.326 5.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -2.812 14.113 6.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.696 13.523 5.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.152 13.102 6.889 1.00 0.00 H new ATOM 244 N ALA A 18 1.227 8.384 3.116 1.00 0.00 N ATOM 245 CA ALA A 18 2.438 7.881 3.753 1.00 0.00 C ATOM 246 C ALA A 18 3.116 8.968 4.580 1.00 0.00 C ATOM 247 O ALA A 18 3.658 9.928 4.034 1.00 0.00 O ATOM 248 CB ALA A 18 3.398 7.337 2.706 1.00 0.00 C ATOM 0 H ALA A 18 1.346 8.659 2.141 1.00 0.00 H new ATOM 0 HA ALA A 18 2.155 7.072 4.426 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.298 6.965 3.196 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.919 6.524 2.161 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.666 8.132 2.010 1.00 0.00 H new ATOM 254 N GLN A 19 3.080 8.810 5.900 1.00 0.00 N ATOM 255 CA GLN A 19 3.689 9.780 6.802 1.00 0.00 C ATOM 256 C GLN A 19 5.206 9.795 6.640 1.00 0.00 C ATOM 257 O GLN A 19 5.823 10.858 6.566 1.00 0.00 O ATOM 258 CB GLN A 19 3.322 9.461 8.252 1.00 0.00 C ATOM 259 CG GLN A 19 1.824 9.419 8.505 1.00 0.00 C ATOM 260 CD GLN A 19 1.484 9.083 9.943 1.00 0.00 C ATOM 261 OE1 GLN A 19 1.149 7.942 10.264 1.00 0.00 O ATOM 262 NE2 GLN A 19 1.568 10.077 10.820 1.00 0.00 N ATOM 0 H GLN A 19 2.636 8.020 6.368 1.00 0.00 H new ATOM 0 HA GLN A 19 3.304 10.767 6.547 1.00 0.00 H new ATOM 0 HB2 GLN A 19 3.755 8.499 8.524 1.00 0.00 H new ATOM 0 HB3 GLN A 19 3.772 10.209 8.905 1.00 0.00 H new ATOM 0 HG2 GLN A 19 1.389 10.385 8.249 1.00 0.00 H new ATOM 0 HG3 GLN A 19 1.369 8.680 7.846 1.00 0.00 H new ATOM 0 HE21 GLN A 19 1.850 11.007 10.511 1.00 0.00 H new ATOM 0 HE22 GLN A 19 1.351 9.910 11.803 1.00 0.00 H new ATOM 271 N THR A 20 5.802 8.608 6.587 1.00 0.00 N ATOM 272 CA THR A 20 7.247 8.484 6.436 1.00 0.00 C ATOM 273 C THR A 20 7.601 7.536 5.296 1.00 0.00 C ATOM 274 O THR A 20 6.720 6.967 4.651 1.00 0.00 O ATOM 275 CB THR A 20 7.906 7.979 7.733 1.00 0.00 C ATOM 276 OG1 THR A 20 7.292 6.754 8.149 1.00 0.00 O ATOM 277 CG2 THR A 20 7.785 9.014 8.841 1.00 0.00 C ATOM 0 H THR A 20 5.306 7.718 6.646 1.00 0.00 H new ATOM 0 HA THR A 20 7.628 9.480 6.208 1.00 0.00 H new ATOM 0 HB THR A 20 8.964 7.806 7.533 1.00 0.00 H new ATOM 0 HG1 THR A 20 7.718 6.438 8.973 1.00 0.00 H new ATOM 0 HG21 THR A 20 8.258 8.634 9.747 1.00 0.00 H new ATOM 0 HG22 THR A 20 8.278 9.936 8.533 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.732 9.215 9.038 1.00 0.00 H new ATOM 285 N LEU A 21 8.897 7.369 5.053 1.00 0.00 N ATOM 286 CA LEU A 21 9.368 6.488 3.990 1.00 0.00 C ATOM 287 C LEU A 21 8.835 5.072 4.180 1.00 0.00 C ATOM 288 O LEU A 21 8.294 4.471 3.252 1.00 0.00 O ATOM 289 CB LEU A 21 10.898 6.469 3.958 1.00 0.00 C ATOM 290 CG LEU A 21 11.566 7.591 3.163 1.00 0.00 C ATOM 291 CD1 LEU A 21 12.974 7.845 3.678 1.00 0.00 C ATOM 292 CD2 LEU A 21 11.591 7.252 1.680 1.00 0.00 C ATOM 0 H LEU A 21 9.639 7.832 5.577 1.00 0.00 H new ATOM 0 HA LEU A 21 8.995 6.872 3.041 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.264 6.510 4.984 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.221 5.514 3.543 1.00 0.00 H new ATOM 0 HG LEU A 21 10.983 8.502 3.297 1.00 0.00 H new ATOM 0 HD11 LEU A 21 13.434 8.647 3.100 1.00 0.00 H new ATOM 0 HD12 LEU A 21 12.931 8.133 4.728 1.00 0.00 H new ATOM 0 HD13 LEU A 21 13.568 6.937 3.575 1.00 0.00 H new ATOM 0 HD21 LEU A 21 12.070 8.062 1.130 1.00 0.00 H new ATOM 0 HD22 LEU A 21 12.150 6.329 1.527 1.00 0.00 H new ATOM 0 HD23 LEU A 21 10.571 7.122 1.319 1.00 0.00 H new ATOM 304 N LYS A 22 8.988 4.545 5.390 1.00 0.00 N ATOM 305 CA LYS A 22 8.519 3.200 5.705 1.00 0.00 C ATOM 306 C LYS A 22 7.198 2.907 5.002 1.00 0.00 C ATOM 307 O LYS A 22 7.006 1.825 4.448 1.00 0.00 O ATOM 308 CB LYS A 22 8.352 3.037 7.217 1.00 0.00 C ATOM 309 CG LYS A 22 8.093 1.604 7.649 1.00 0.00 C ATOM 310 CD LYS A 22 8.269 1.433 9.149 1.00 0.00 C ATOM 311 CE LYS A 22 6.992 1.773 9.902 1.00 0.00 C ATOM 312 NZ LYS A 22 6.775 3.244 9.991 1.00 0.00 N ATOM 0 H LYS A 22 9.434 5.029 6.170 1.00 0.00 H new ATOM 0 HA LYS A 22 9.265 2.489 5.350 1.00 0.00 H new ATOM 0 HB2 LYS A 22 9.251 3.401 7.715 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.526 3.664 7.553 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.081 1.315 7.365 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.775 0.936 7.123 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.559 0.405 9.368 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.079 2.074 9.497 1.00 0.00 H new ATOM 0 HE2 LYS A 22 6.141 1.310 9.402 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.039 1.352 10.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.333 3.475 10.904 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.689 3.735 9.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 6.152 3.550 9.217 1.00 0.00 H new ATOM 326 N GLU A 23 6.291 3.878 5.027 1.00 0.00 N ATOM 327 CA GLU A 23 4.988 3.723 4.391 1.00 0.00 C ATOM 328 C GLU A 23 4.981 4.356 3.003 1.00 0.00 C ATOM 329 O GLU A 23 5.761 5.266 2.719 1.00 0.00 O ATOM 330 CB GLU A 23 3.894 4.353 5.256 1.00 0.00 C ATOM 331 CG GLU A 23 3.405 3.448 6.374 1.00 0.00 C ATOM 332 CD GLU A 23 2.748 4.218 7.504 1.00 0.00 C ATOM 333 OE1 GLU A 23 1.810 4.993 7.225 1.00 0.00 O ATOM 334 OE2 GLU A 23 3.173 4.045 8.665 1.00 0.00 O ATOM 0 H GLU A 23 6.434 4.780 5.481 1.00 0.00 H new ATOM 0 HA GLU A 23 4.789 2.656 4.286 1.00 0.00 H new ATOM 0 HB2 GLU A 23 4.273 5.279 5.689 1.00 0.00 H new ATOM 0 HB3 GLU A 23 3.049 4.620 4.621 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.694 2.728 5.969 1.00 0.00 H new ATOM 0 HG3 GLU A 23 4.246 2.878 6.769 1.00 0.00 H new ATOM 341 N LEU A 24 4.095 3.868 2.141 1.00 0.00 N ATOM 342 CA LEU A 24 3.986 4.385 0.781 1.00 0.00 C ATOM 343 C LEU A 24 2.571 4.878 0.498 1.00 0.00 C ATOM 344 O LEU A 24 1.581 4.253 0.880 1.00 0.00 O ATOM 345 CB LEU A 24 4.372 3.303 -0.229 1.00 0.00 C ATOM 346 CG LEU A 24 4.008 3.585 -1.687 1.00 0.00 C ATOM 347 CD1 LEU A 24 5.151 4.298 -2.394 1.00 0.00 C ATOM 348 CD2 LEU A 24 3.655 2.293 -2.408 1.00 0.00 C ATOM 0 H LEU A 24 3.442 3.115 2.360 1.00 0.00 H new ATOM 0 HA LEU A 24 4.671 5.227 0.683 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.449 3.145 -0.168 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.896 2.369 0.069 1.00 0.00 H new ATOM 0 HG LEU A 24 3.135 4.237 -1.704 1.00 0.00 H new ATOM 0 HD11 LEU A 24 4.874 4.491 -3.431 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.356 5.243 -1.892 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.043 3.672 -2.367 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.399 2.513 -3.444 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.509 1.616 -2.381 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.804 1.822 -1.916 1.00 0.00 H new ATOM 360 N PRO A 25 2.470 6.026 -0.188 1.00 0.00 N ATOM 361 CA PRO A 25 1.180 6.628 -0.540 1.00 0.00 C ATOM 362 C PRO A 25 0.431 5.818 -1.593 1.00 0.00 C ATOM 363 O PRO A 25 1.032 5.046 -2.341 1.00 0.00 O ATOM 364 CB PRO A 25 1.569 8.000 -1.097 1.00 0.00 C ATOM 365 CG PRO A 25 2.963 7.826 -1.593 1.00 0.00 C ATOM 366 CD PRO A 25 3.608 6.825 -0.674 1.00 0.00 C ATOM 0 HA PRO A 25 0.505 6.676 0.315 1.00 0.00 H new ATOM 0 HB2 PRO A 25 0.898 8.306 -1.900 1.00 0.00 H new ATOM 0 HB3 PRO A 25 1.516 8.770 -0.327 1.00 0.00 H new ATOM 0 HG2 PRO A 25 2.969 7.470 -2.623 1.00 0.00 H new ATOM 0 HG3 PRO A 25 3.503 8.773 -1.579 1.00 0.00 H new ATOM 0 HD2 PRO A 25 4.337 6.208 -1.200 1.00 0.00 H new ATOM 0 HD3 PRO A 25 4.135 7.313 0.145 1.00 0.00 H new ATOM 374 N LEU A 26 -0.884 6.000 -1.647 1.00 0.00 N ATOM 375 CA LEU A 26 -1.716 5.286 -2.609 1.00 0.00 C ATOM 376 C LEU A 26 -2.940 6.113 -2.989 1.00 0.00 C ATOM 377 O LEU A 26 -3.332 7.027 -2.265 1.00 0.00 O ATOM 378 CB LEU A 26 -2.155 3.939 -2.033 1.00 0.00 C ATOM 379 CG LEU A 26 -1.046 2.910 -1.812 1.00 0.00 C ATOM 380 CD1 LEU A 26 -1.564 1.734 -0.998 1.00 0.00 C ATOM 381 CD2 LEU A 26 -0.487 2.433 -3.144 1.00 0.00 C ATOM 0 H LEU A 26 -1.397 6.636 -1.036 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.123 5.114 -3.507 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.652 4.119 -1.079 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.898 3.505 -2.702 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.241 3.387 -1.253 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.761 1.012 -0.851 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.915 2.089 -0.029 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.387 1.258 -1.530 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.301 1.701 -2.967 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -1.284 1.974 -3.729 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -0.077 3.282 -3.692 1.00 0.00 H new ATOM 393 N GLN A 27 -3.540 5.783 -4.129 1.00 0.00 N ATOM 394 CA GLN A 27 -4.720 6.495 -4.604 1.00 0.00 C ATOM 395 C GLN A 27 -5.796 5.518 -5.066 1.00 0.00 C ATOM 396 O GLN A 27 -5.494 4.468 -5.633 1.00 0.00 O ATOM 397 CB GLN A 27 -4.346 7.439 -5.748 1.00 0.00 C ATOM 398 CG GLN A 27 -3.913 8.820 -5.281 1.00 0.00 C ATOM 399 CD GLN A 27 -3.326 9.657 -6.400 1.00 0.00 C ATOM 400 OE1 GLN A 27 -4.021 10.464 -7.018 1.00 0.00 O ATOM 401 NE2 GLN A 27 -2.039 9.469 -6.667 1.00 0.00 N ATOM 0 H GLN A 27 -3.228 5.028 -4.740 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.118 7.080 -3.775 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.539 6.991 -6.328 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.200 7.542 -6.417 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.770 9.341 -4.855 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.175 8.716 -4.485 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.501 8.790 -6.130 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -1.589 10.004 -7.410 1.00 0.00 H new ATOM 410 N LYS A 28 -7.053 5.870 -4.820 1.00 0.00 N ATOM 411 CA LYS A 28 -8.175 5.025 -5.211 1.00 0.00 C ATOM 412 C LYS A 28 -8.169 4.774 -6.715 1.00 0.00 C ATOM 413 O LYS A 28 -8.701 5.570 -7.489 1.00 0.00 O ATOM 414 CB LYS A 28 -9.498 5.674 -4.797 1.00 0.00 C ATOM 415 CG LYS A 28 -10.718 5.026 -5.428 1.00 0.00 C ATOM 416 CD LYS A 28 -11.994 5.766 -5.063 1.00 0.00 C ATOM 417 CE LYS A 28 -12.534 5.315 -3.715 1.00 0.00 C ATOM 418 NZ LYS A 28 -11.966 6.115 -2.595 1.00 0.00 N ATOM 0 H LYS A 28 -7.321 6.735 -4.351 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.071 4.068 -4.700 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -9.592 5.627 -3.712 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.476 6.729 -5.069 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.603 5.010 -6.512 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.791 3.989 -5.100 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.799 6.838 -5.038 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -12.747 5.597 -5.833 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -13.620 5.404 -3.711 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -12.300 4.261 -3.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -11.515 5.478 -1.908 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.258 6.780 -2.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.728 6.646 -2.127 1.00 0.00 H new ATOM 432 N GLY A 29 -7.565 3.662 -7.123 1.00 0.00 N ATOM 433 CA GLY A 29 -7.503 3.327 -8.534 1.00 0.00 C ATOM 434 C GLY A 29 -6.085 3.077 -9.008 1.00 0.00 C ATOM 435 O GLY A 29 -5.867 2.358 -9.984 1.00 0.00 O ATOM 0 H GLY A 29 -7.118 2.988 -6.502 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -8.107 2.439 -8.720 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -7.940 4.138 -9.117 1.00 0.00 H new ATOM 439 N ASP A 30 -5.119 3.674 -8.319 1.00 0.00 N ATOM 440 CA ASP A 30 -3.714 3.513 -8.676 1.00 0.00 C ATOM 441 C ASP A 30 -3.267 2.067 -8.486 1.00 0.00 C ATOM 442 O ASP A 30 -3.628 1.420 -7.503 1.00 0.00 O ATOM 443 CB ASP A 30 -2.842 4.445 -7.833 1.00 0.00 C ATOM 444 CG ASP A 30 -2.818 5.862 -8.372 1.00 0.00 C ATOM 445 OD1 ASP A 30 -3.893 6.495 -8.423 1.00 0.00 O ATOM 446 OD2 ASP A 30 -1.725 6.337 -8.742 1.00 0.00 O ATOM 0 H ASP A 30 -5.283 4.274 -7.510 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.600 3.774 -9.728 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -3.213 4.456 -6.808 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -1.825 4.055 -7.800 1.00 0.00 H new ATOM 451 N ILE A 31 -2.480 1.567 -9.432 1.00 0.00 N ATOM 452 CA ILE A 31 -1.984 0.198 -9.369 1.00 0.00 C ATOM 453 C ILE A 31 -0.579 0.149 -8.776 1.00 0.00 C ATOM 454 O ILE A 31 0.210 1.078 -8.945 1.00 0.00 O ATOM 455 CB ILE A 31 -1.964 -0.459 -10.761 1.00 0.00 C ATOM 456 CG1 ILE A 31 -3.338 -0.339 -11.425 1.00 0.00 C ATOM 457 CG2 ILE A 31 -1.549 -1.919 -10.652 1.00 0.00 C ATOM 458 CD1 ILE A 31 -4.394 -1.217 -10.792 1.00 0.00 C ATOM 0 H ILE A 31 -2.172 2.090 -10.252 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.668 -0.355 -8.725 1.00 0.00 H new ATOM 0 HB ILE A 31 -1.234 0.061 -11.381 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.665 0.700 -11.379 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -3.247 -0.598 -12.480 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -1.540 -2.370 -11.644 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.552 -1.982 -10.215 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -2.257 -2.452 -10.018 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.341 -1.080 -11.313 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -4.089 -2.261 -10.862 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.514 -0.943 -9.744 1.00 0.00 H new ATOM 470 N VAL A 32 -0.274 -0.942 -8.082 1.00 0.00 N ATOM 471 CA VAL A 32 1.037 -1.115 -7.467 1.00 0.00 C ATOM 472 C VAL A 32 1.507 -2.561 -7.571 1.00 0.00 C ATOM 473 O VAL A 32 0.728 -3.456 -7.899 1.00 0.00 O ATOM 474 CB VAL A 32 1.020 -0.698 -5.984 1.00 0.00 C ATOM 475 CG1 VAL A 32 0.601 0.758 -5.843 1.00 0.00 C ATOM 476 CG2 VAL A 32 0.097 -1.606 -5.186 1.00 0.00 C ATOM 0 H VAL A 32 -0.917 -1.720 -7.931 1.00 0.00 H new ATOM 0 HA VAL A 32 1.729 -0.472 -8.011 1.00 0.00 H new ATOM 0 HB VAL A 32 2.029 -0.801 -5.584 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.595 1.034 -4.789 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.305 1.393 -6.380 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -0.398 0.891 -6.259 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.097 -1.297 -4.141 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.915 -1.537 -5.585 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.447 -2.636 -5.260 1.00 0.00 H new ATOM 486 N TYR A 33 2.786 -2.783 -7.289 1.00 0.00 N ATOM 487 CA TYR A 33 3.361 -4.122 -7.353 1.00 0.00 C ATOM 488 C TYR A 33 3.940 -4.531 -6.002 1.00 0.00 C ATOM 489 O TYR A 33 4.956 -3.993 -5.561 1.00 0.00 O ATOM 490 CB TYR A 33 4.450 -4.181 -8.425 1.00 0.00 C ATOM 491 CG TYR A 33 3.923 -4.497 -9.807 1.00 0.00 C ATOM 492 CD1 TYR A 33 3.618 -5.802 -10.174 1.00 0.00 C ATOM 493 CD2 TYR A 33 3.728 -3.491 -10.745 1.00 0.00 C ATOM 494 CE1 TYR A 33 3.137 -6.096 -11.435 1.00 0.00 C ATOM 495 CE2 TYR A 33 3.246 -3.775 -12.008 1.00 0.00 C ATOM 496 CZ TYR A 33 2.952 -5.079 -12.348 1.00 0.00 C ATOM 497 OH TYR A 33 2.472 -5.368 -13.605 1.00 0.00 O ATOM 0 H TYR A 33 3.444 -2.054 -7.014 1.00 0.00 H new ATOM 0 HA TYR A 33 2.565 -4.820 -7.614 1.00 0.00 H new ATOM 0 HB2 TYR A 33 4.972 -3.224 -8.454 1.00 0.00 H new ATOM 0 HB3 TYR A 33 5.184 -4.936 -8.144 1.00 0.00 H new ATOM 0 HD1 TYR A 33 3.760 -6.601 -9.461 1.00 0.00 H new ATOM 0 HD2 TYR A 33 3.957 -2.469 -10.482 1.00 0.00 H new ATOM 0 HE1 TYR A 33 2.907 -7.116 -11.704 1.00 0.00 H new ATOM 0 HE2 TYR A 33 3.100 -2.981 -12.725 1.00 0.00 H new ATOM 0 HH TYR A 33 2.398 -4.541 -14.125 1.00 0.00 H new ATOM 507 N ILE A 34 3.285 -5.486 -5.350 1.00 0.00 N ATOM 508 CA ILE A 34 3.735 -5.970 -4.051 1.00 0.00 C ATOM 509 C ILE A 34 4.879 -6.967 -4.200 1.00 0.00 C ATOM 510 O ILE A 34 4.697 -8.061 -4.735 1.00 0.00 O ATOM 511 CB ILE A 34 2.587 -6.637 -3.270 1.00 0.00 C ATOM 512 CG1 ILE A 34 1.458 -5.633 -3.024 1.00 0.00 C ATOM 513 CG2 ILE A 34 3.099 -7.201 -1.953 1.00 0.00 C ATOM 514 CD1 ILE A 34 0.125 -6.284 -2.727 1.00 0.00 C ATOM 0 H ILE A 34 2.441 -5.940 -5.700 1.00 0.00 H new ATOM 0 HA ILE A 34 4.085 -5.100 -3.495 1.00 0.00 H new ATOM 0 HB ILE A 34 2.192 -7.460 -3.865 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.732 -4.988 -2.189 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.354 -4.994 -3.901 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.276 -7.669 -1.413 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.872 -7.944 -2.151 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.517 -6.395 -1.350 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.628 -5.513 -2.563 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.171 -6.907 -3.571 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.213 -6.901 -1.833 1.00 0.00 H new ATOM 526 N TYR A 35 6.058 -6.582 -3.724 1.00 0.00 N ATOM 527 CA TYR A 35 7.233 -7.441 -3.806 1.00 0.00 C ATOM 528 C TYR A 35 7.221 -8.486 -2.694 1.00 0.00 C ATOM 529 O TYR A 35 7.549 -9.652 -2.918 1.00 0.00 O ATOM 530 CB TYR A 35 8.510 -6.604 -3.720 1.00 0.00 C ATOM 531 CG TYR A 35 8.627 -5.564 -4.812 1.00 0.00 C ATOM 532 CD1 TYR A 35 8.631 -5.932 -6.151 1.00 0.00 C ATOM 533 CD2 TYR A 35 8.732 -4.214 -4.503 1.00 0.00 C ATOM 534 CE1 TYR A 35 8.738 -4.986 -7.152 1.00 0.00 C ATOM 535 CE2 TYR A 35 8.838 -3.260 -5.497 1.00 0.00 C ATOM 536 CZ TYR A 35 8.841 -3.651 -6.820 1.00 0.00 C ATOM 537 OH TYR A 35 8.947 -2.705 -7.813 1.00 0.00 O ATOM 0 H TYR A 35 6.225 -5.680 -3.277 1.00 0.00 H new ATOM 0 HA TYR A 35 7.209 -7.957 -4.766 1.00 0.00 H new ATOM 0 HB2 TYR A 35 8.544 -6.106 -2.751 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.373 -7.268 -3.768 1.00 0.00 H new ATOM 0 HD1 TYR A 35 8.549 -6.976 -6.414 1.00 0.00 H new ATOM 0 HD2 TYR A 35 8.731 -3.905 -3.468 1.00 0.00 H new ATOM 0 HE1 TYR A 35 8.741 -5.290 -8.188 1.00 0.00 H new ATOM 0 HE2 TYR A 35 8.918 -2.214 -5.240 1.00 0.00 H new ATOM 0 HH TYR A 35 8.480 -3.019 -8.615 1.00 0.00 H new ATOM 547 N LYS A 36 6.840 -8.061 -1.495 1.00 0.00 N ATOM 548 CA LYS A 36 6.782 -8.957 -0.347 1.00 0.00 C ATOM 549 C LYS A 36 5.644 -8.568 0.591 1.00 0.00 C ATOM 550 O LYS A 36 5.018 -7.522 0.421 1.00 0.00 O ATOM 551 CB LYS A 36 8.111 -8.935 0.411 1.00 0.00 C ATOM 552 CG LYS A 36 8.274 -7.728 1.318 1.00 0.00 C ATOM 553 CD LYS A 36 9.500 -7.860 2.207 1.00 0.00 C ATOM 554 CE LYS A 36 9.331 -7.089 3.507 1.00 0.00 C ATOM 555 NZ LYS A 36 10.159 -7.664 4.604 1.00 0.00 N ATOM 0 H LYS A 36 6.566 -7.099 -1.293 1.00 0.00 H new ATOM 0 HA LYS A 36 6.597 -9.966 -0.715 1.00 0.00 H new ATOM 0 HB2 LYS A 36 8.193 -9.842 1.009 1.00 0.00 H new ATOM 0 HB3 LYS A 36 8.930 -8.952 -0.308 1.00 0.00 H new ATOM 0 HG2 LYS A 36 8.358 -6.825 0.713 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.385 -7.615 1.938 1.00 0.00 H new ATOM 0 HD2 LYS A 36 9.679 -8.912 2.427 1.00 0.00 H new ATOM 0 HD3 LYS A 36 10.378 -7.492 1.676 1.00 0.00 H new ATOM 0 HE2 LYS A 36 9.609 -6.047 3.350 1.00 0.00 H new ATOM 0 HE3 LYS A 36 8.281 -7.098 3.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 10.016 -7.111 5.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 9.877 -8.651 4.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 11.163 -7.632 4.334 1.00 0.00 H new ATOM 569 N GLN A 37 5.383 -9.416 1.581 1.00 0.00 N ATOM 570 CA GLN A 37 4.320 -9.159 2.546 1.00 0.00 C ATOM 571 C GLN A 37 4.898 -8.841 3.921 1.00 0.00 C ATOM 572 O GLN A 37 5.604 -9.659 4.512 1.00 0.00 O ATOM 573 CB GLN A 37 3.384 -10.365 2.640 1.00 0.00 C ATOM 574 CG GLN A 37 2.311 -10.221 3.706 1.00 0.00 C ATOM 575 CD GLN A 37 1.554 -11.512 3.951 1.00 0.00 C ATOM 576 OE1 GLN A 37 0.666 -11.879 3.181 1.00 0.00 O ATOM 577 NE2 GLN A 37 1.903 -12.209 5.026 1.00 0.00 N ATOM 0 H GLN A 37 5.892 -10.286 1.736 1.00 0.00 H new ATOM 0 HA GLN A 37 3.753 -8.294 2.201 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.905 -10.519 1.673 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.974 -11.257 2.849 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.772 -9.892 4.638 1.00 0.00 H new ATOM 0 HG3 GLN A 37 1.608 -9.444 3.406 1.00 0.00 H new ATOM 0 HE21 GLN A 37 2.645 -11.867 5.637 1.00 0.00 H new ATOM 0 HE22 GLN A 37 1.429 -13.086 5.241 1.00 0.00 H new ATOM 586 N ILE A 38 4.596 -7.648 4.423 1.00 0.00 N ATOM 587 CA ILE A 38 5.085 -7.223 5.729 1.00 0.00 C ATOM 588 C ILE A 38 4.462 -8.053 6.846 1.00 0.00 C ATOM 589 O ILE A 38 5.163 -8.744 7.585 1.00 0.00 O ATOM 590 CB ILE A 38 4.788 -5.734 5.984 1.00 0.00 C ATOM 591 CG1 ILE A 38 5.470 -4.867 4.923 1.00 0.00 C ATOM 592 CG2 ILE A 38 5.246 -5.334 7.378 1.00 0.00 C ATOM 593 CD1 ILE A 38 6.970 -4.772 5.094 1.00 0.00 C ATOM 0 H ILE A 38 4.015 -6.959 3.945 1.00 0.00 H new ATOM 0 HA ILE A 38 6.164 -7.374 5.726 1.00 0.00 H new ATOM 0 HB ILE A 38 3.711 -5.576 5.918 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.250 -5.274 3.936 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.044 -3.864 4.956 1.00 0.00 H new ATOM 0 HG21 ILE A 38 5.029 -4.279 7.543 1.00 0.00 H new ATOM 0 HG22 ILE A 38 4.719 -5.933 8.120 1.00 0.00 H new ATOM 0 HG23 ILE A 38 6.319 -5.503 7.471 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.387 -4.142 4.308 1.00 0.00 H new ATOM 0 HD12 ILE A 38 7.198 -4.337 6.067 1.00 0.00 H new ATOM 0 HD13 ILE A 38 7.407 -5.768 5.031 1.00 0.00 H new ATOM 605 N ASP A 39 3.140 -7.981 6.962 1.00 0.00 N ATOM 606 CA ASP A 39 2.421 -8.727 7.988 1.00 0.00 C ATOM 607 C ASP A 39 1.152 -9.352 7.416 1.00 0.00 C ATOM 608 O ASP A 39 0.894 -9.266 6.216 1.00 0.00 O ATOM 609 CB ASP A 39 2.070 -7.813 9.163 1.00 0.00 C ATOM 610 CG ASP A 39 3.224 -7.646 10.131 1.00 0.00 C ATOM 611 OD1 ASP A 39 4.185 -8.440 10.052 1.00 0.00 O ATOM 612 OD2 ASP A 39 3.167 -6.721 10.968 1.00 0.00 O ATOM 0 H ASP A 39 2.545 -7.414 6.358 1.00 0.00 H new ATOM 0 HA ASP A 39 3.071 -9.527 8.343 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.774 -6.835 8.783 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.211 -8.222 9.694 1.00 0.00 H new ATOM 617 N GLN A 40 0.366 -9.981 8.283 1.00 0.00 N ATOM 618 CA GLN A 40 -0.875 -10.621 7.864 1.00 0.00 C ATOM 619 C GLN A 40 -1.892 -9.584 7.398 1.00 0.00 C ATOM 620 O GLN A 40 -2.857 -9.913 6.709 1.00 0.00 O ATOM 621 CB GLN A 40 -1.461 -11.448 9.010 1.00 0.00 C ATOM 622 CG GLN A 40 -2.680 -12.263 8.611 1.00 0.00 C ATOM 623 CD GLN A 40 -2.316 -13.522 7.849 1.00 0.00 C ATOM 624 OE1 GLN A 40 -1.982 -14.547 8.443 1.00 0.00 O ATOM 625 NE2 GLN A 40 -2.379 -13.452 6.524 1.00 0.00 N ATOM 0 H GLN A 40 0.566 -10.061 9.280 1.00 0.00 H new ATOM 0 HA GLN A 40 -0.648 -11.282 7.028 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -0.693 -12.121 9.391 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -1.733 -10.780 9.827 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -3.240 -12.534 9.506 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -3.338 -11.648 7.997 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -2.661 -12.582 6.072 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -2.146 -14.268 5.959 1.00 0.00 H new ATOM 634 N ASN A 41 -1.669 -8.331 7.780 1.00 0.00 N ATOM 635 CA ASN A 41 -2.567 -7.245 7.402 1.00 0.00 C ATOM 636 C ASN A 41 -1.792 -6.092 6.771 1.00 0.00 C ATOM 637 O ASN A 41 -2.270 -4.959 6.730 1.00 0.00 O ATOM 638 CB ASN A 41 -3.341 -6.747 8.624 1.00 0.00 C ATOM 639 CG ASN A 41 -4.633 -7.510 8.841 1.00 0.00 C ATOM 640 OD1 ASN A 41 -5.724 -6.977 8.635 1.00 0.00 O ATOM 641 ND2 ASN A 41 -4.516 -8.765 9.259 1.00 0.00 N ATOM 0 H ASN A 41 -0.875 -8.042 8.351 1.00 0.00 H new ATOM 0 HA ASN A 41 -3.273 -7.630 6.666 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.714 -6.841 9.511 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.564 -5.687 8.502 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -5.351 -9.328 9.422 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -3.591 -9.166 9.417 1.00 0.00 H new ATOM 648 N TRP A 42 -0.594 -6.390 6.282 1.00 0.00 N ATOM 649 CA TRP A 42 0.248 -5.379 5.653 1.00 0.00 C ATOM 650 C TRP A 42 0.931 -5.936 4.409 1.00 0.00 C ATOM 651 O TRP A 42 0.984 -7.150 4.210 1.00 0.00 O ATOM 652 CB TRP A 42 1.297 -4.872 6.643 1.00 0.00 C ATOM 653 CG TRP A 42 0.728 -3.987 7.711 1.00 0.00 C ATOM 654 CD1 TRP A 42 0.195 -4.382 8.904 1.00 0.00 C ATOM 655 CD2 TRP A 42 0.633 -2.559 7.680 1.00 0.00 C ATOM 656 NE1 TRP A 42 -0.225 -3.285 9.618 1.00 0.00 N ATOM 657 CE2 TRP A 42 0.033 -2.155 8.889 1.00 0.00 C ATOM 658 CE3 TRP A 42 0.999 -1.582 6.750 1.00 0.00 C ATOM 659 CZ2 TRP A 42 -0.209 -0.817 9.189 1.00 0.00 C ATOM 660 CZ3 TRP A 42 0.758 -0.254 7.049 1.00 0.00 C ATOM 661 CH2 TRP A 42 0.159 0.119 8.260 1.00 0.00 C ATOM 0 H TRP A 42 -0.184 -7.323 6.309 1.00 0.00 H new ATOM 0 HA TRP A 42 -0.389 -4.547 5.352 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.787 -5.726 7.111 1.00 0.00 H new ATOM 0 HB3 TRP A 42 2.065 -4.324 6.098 1.00 0.00 H new ATOM 0 HD1 TRP A 42 0.115 -5.406 9.238 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -0.658 -3.309 10.541 1.00 0.00 H new ATOM 0 HE3 TRP A 42 1.462 -1.860 5.815 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -0.671 -0.528 10.122 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 1.036 0.509 6.337 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -0.016 1.165 8.464 1.00 0.00 H new ATOM 672 N TYR A 43 1.454 -5.043 3.576 1.00 0.00 N ATOM 673 CA TYR A 43 2.133 -5.446 2.350 1.00 0.00 C ATOM 674 C TYR A 43 3.287 -4.502 2.031 1.00 0.00 C ATOM 675 O TYR A 43 3.481 -3.491 2.706 1.00 0.00 O ATOM 676 CB TYR A 43 1.146 -5.477 1.182 1.00 0.00 C ATOM 677 CG TYR A 43 0.389 -6.780 1.062 1.00 0.00 C ATOM 678 CD1 TYR A 43 1.062 -7.983 0.884 1.00 0.00 C ATOM 679 CD2 TYR A 43 -0.998 -6.810 1.127 1.00 0.00 C ATOM 680 CE1 TYR A 43 0.375 -9.176 0.773 1.00 0.00 C ATOM 681 CE2 TYR A 43 -1.694 -7.998 1.018 1.00 0.00 C ATOM 682 CZ TYR A 43 -1.003 -9.179 0.841 1.00 0.00 C ATOM 683 OH TYR A 43 -1.691 -10.366 0.732 1.00 0.00 O ATOM 0 H TYR A 43 1.421 -4.035 3.728 1.00 0.00 H new ATOM 0 HA TYR A 43 2.538 -6.447 2.501 1.00 0.00 H new ATOM 0 HB2 TYR A 43 0.432 -4.662 1.299 1.00 0.00 H new ATOM 0 HB3 TYR A 43 1.688 -5.295 0.254 1.00 0.00 H new ATOM 0 HD1 TYR A 43 2.141 -7.985 0.832 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -1.542 -5.887 1.265 1.00 0.00 H new ATOM 0 HE1 TYR A 43 0.914 -10.102 0.634 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -2.773 -8.002 1.071 1.00 0.00 H new ATOM 0 HH TYR A 43 -2.653 -10.194 0.802 1.00 0.00 H new ATOM 693 N GLU A 44 4.051 -4.840 0.997 1.00 0.00 N ATOM 694 CA GLU A 44 5.187 -4.022 0.587 1.00 0.00 C ATOM 695 C GLU A 44 5.334 -4.018 -0.932 1.00 0.00 C ATOM 696 O GLU A 44 5.343 -5.070 -1.569 1.00 0.00 O ATOM 697 CB GLU A 44 6.474 -4.538 1.234 1.00 0.00 C ATOM 698 CG GLU A 44 7.726 -3.828 0.748 1.00 0.00 C ATOM 699 CD GLU A 44 8.916 -4.053 1.661 1.00 0.00 C ATOM 700 OE1 GLU A 44 8.936 -3.471 2.765 1.00 0.00 O ATOM 701 OE2 GLU A 44 9.827 -4.812 1.270 1.00 0.00 O ATOM 0 H GLU A 44 3.904 -5.674 0.428 1.00 0.00 H new ATOM 0 HA GLU A 44 5.006 -3.000 0.920 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.398 -4.424 2.315 1.00 0.00 H new ATOM 0 HB3 GLU A 44 6.570 -5.605 1.032 1.00 0.00 H new ATOM 0 HG2 GLU A 44 7.971 -4.177 -0.255 1.00 0.00 H new ATOM 0 HG3 GLU A 44 7.527 -2.759 0.673 1.00 0.00 H new ATOM 708 N GLY A 45 5.451 -2.824 -1.505 1.00 0.00 N ATOM 709 CA GLY A 45 5.595 -2.703 -2.944 1.00 0.00 C ATOM 710 C GLY A 45 6.223 -1.386 -3.356 1.00 0.00 C ATOM 711 O GLY A 45 6.991 -0.794 -2.597 1.00 0.00 O ATOM 0 H GLY A 45 5.449 -1.939 -0.999 1.00 0.00 H new ATOM 0 HA2 GLY A 45 6.207 -3.525 -3.315 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.616 -2.797 -3.413 1.00 0.00 H new ATOM 715 N GLU A 46 5.898 -0.928 -4.560 1.00 0.00 N ATOM 716 CA GLU A 46 6.439 0.326 -5.071 1.00 0.00 C ATOM 717 C GLU A 46 5.392 1.077 -5.889 1.00 0.00 C ATOM 718 O GLU A 46 4.521 0.468 -6.512 1.00 0.00 O ATOM 719 CB GLU A 46 7.678 0.062 -5.929 1.00 0.00 C ATOM 720 CG GLU A 46 8.148 1.277 -6.711 1.00 0.00 C ATOM 721 CD GLU A 46 9.208 0.934 -7.739 1.00 0.00 C ATOM 722 OE1 GLU A 46 10.248 0.362 -7.351 1.00 0.00 O ATOM 723 OE2 GLU A 46 8.999 1.239 -8.932 1.00 0.00 O ATOM 0 H GLU A 46 5.263 -1.406 -5.200 1.00 0.00 H new ATOM 0 HA GLU A 46 6.721 0.943 -4.218 1.00 0.00 H new ATOM 0 HB2 GLU A 46 8.488 -0.281 -5.286 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.461 -0.747 -6.627 1.00 0.00 H new ATOM 0 HG2 GLU A 46 7.295 1.734 -7.213 1.00 0.00 H new ATOM 0 HG3 GLU A 46 8.545 2.019 -6.018 1.00 0.00 H new ATOM 730 N HIS A 47 5.482 2.403 -5.881 1.00 0.00 N ATOM 731 CA HIS A 47 4.543 3.238 -6.622 1.00 0.00 C ATOM 732 C HIS A 47 5.092 4.651 -6.794 1.00 0.00 C ATOM 733 O HIS A 47 5.334 5.358 -5.815 1.00 0.00 O ATOM 734 CB HIS A 47 3.194 3.286 -5.903 1.00 0.00 C ATOM 735 CG HIS A 47 2.256 4.313 -6.459 1.00 0.00 C ATOM 736 ND1 HIS A 47 2.421 5.668 -6.262 1.00 0.00 N ATOM 737 CD2 HIS A 47 1.139 4.176 -7.210 1.00 0.00 C ATOM 738 CE1 HIS A 47 1.444 6.320 -6.867 1.00 0.00 C ATOM 739 NE2 HIS A 47 0.653 5.438 -7.450 1.00 0.00 N ATOM 0 H HIS A 47 6.195 2.923 -5.370 1.00 0.00 H new ATOM 0 HA HIS A 47 4.404 2.798 -7.610 1.00 0.00 H new ATOM 0 HB2 HIS A 47 2.723 2.305 -5.965 1.00 0.00 H new ATOM 0 HB3 HIS A 47 3.362 3.493 -4.846 1.00 0.00 H new ATOM 0 HD2 HIS A 47 0.710 3.247 -7.556 1.00 0.00 H new ATOM 0 HE1 HIS A 47 1.314 7.392 -6.882 1.00 0.00 H new ATOM 0 HE2 HIS A 47 -0.183 5.658 -7.991 1.00 0.00 H new ATOM 748 N HIS A 48 5.286 5.057 -8.045 1.00 0.00 N ATOM 749 CA HIS A 48 5.806 6.386 -8.346 1.00 0.00 C ATOM 750 C HIS A 48 7.240 6.534 -7.845 1.00 0.00 C ATOM 751 O HIS A 48 7.553 7.455 -7.092 1.00 0.00 O ATOM 752 CB HIS A 48 4.919 7.459 -7.714 1.00 0.00 C ATOM 753 CG HIS A 48 5.069 8.808 -8.346 1.00 0.00 C ATOM 754 ND1 HIS A 48 5.673 9.873 -7.712 1.00 0.00 N ATOM 755 CD2 HIS A 48 4.690 9.262 -9.564 1.00 0.00 C ATOM 756 CE1 HIS A 48 5.658 10.925 -8.512 1.00 0.00 C ATOM 757 NE2 HIS A 48 5.067 10.580 -9.642 1.00 0.00 N ATOM 0 H HIS A 48 5.091 4.485 -8.866 1.00 0.00 H new ATOM 0 HA HIS A 48 5.803 6.514 -9.428 1.00 0.00 H new ATOM 0 HB2 HIS A 48 3.877 7.147 -7.787 1.00 0.00 H new ATOM 0 HB3 HIS A 48 5.156 7.536 -6.653 1.00 0.00 H new ATOM 0 HD2 HIS A 48 4.185 8.693 -10.331 1.00 0.00 H new ATOM 0 HE1 HIS A 48 6.060 11.900 -8.281 1.00 0.00 H new ATOM 0 HE2 HIS A 48 4.915 11.193 -10.443 1.00 0.00 H new ATOM 766 N GLY A 49 8.107 5.619 -8.269 1.00 0.00 N ATOM 767 CA GLY A 49 9.496 5.666 -7.853 1.00 0.00 C ATOM 768 C GLY A 49 9.649 5.727 -6.346 1.00 0.00 C ATOM 769 O GLY A 49 10.583 6.344 -5.834 1.00 0.00 O ATOM 0 H GLY A 49 7.872 4.847 -8.893 1.00 0.00 H new ATOM 0 HA2 GLY A 49 10.015 4.786 -8.232 1.00 0.00 H new ATOM 0 HA3 GLY A 49 9.976 6.537 -8.299 1.00 0.00 H new ATOM 773 N ARG A 50 8.728 5.086 -5.633 1.00 0.00 N ATOM 774 CA ARG A 50 8.762 5.073 -4.176 1.00 0.00 C ATOM 775 C ARG A 50 8.447 3.681 -3.637 1.00 0.00 C ATOM 776 O ARG A 50 7.566 2.990 -4.149 1.00 0.00 O ATOM 777 CB ARG A 50 7.765 6.087 -3.612 1.00 0.00 C ATOM 778 CG ARG A 50 8.144 6.613 -2.237 1.00 0.00 C ATOM 779 CD ARG A 50 7.134 7.632 -1.732 1.00 0.00 C ATOM 780 NE ARG A 50 7.302 7.911 -0.309 1.00 0.00 N ATOM 781 CZ ARG A 50 8.256 8.697 0.179 1.00 0.00 C ATOM 782 NH1 ARG A 50 9.122 9.278 -0.639 1.00 0.00 N ATOM 783 NH2 ARG A 50 8.344 8.902 1.486 1.00 0.00 N ATOM 0 H ARG A 50 7.949 4.569 -6.041 1.00 0.00 H new ATOM 0 HA ARG A 50 9.768 5.348 -3.859 1.00 0.00 H new ATOM 0 HB2 ARG A 50 7.683 6.926 -4.303 1.00 0.00 H new ATOM 0 HB3 ARG A 50 6.780 5.623 -3.556 1.00 0.00 H new ATOM 0 HG2 ARG A 50 8.208 5.783 -1.534 1.00 0.00 H new ATOM 0 HG3 ARG A 50 9.133 7.070 -2.281 1.00 0.00 H new ATOM 0 HD2 ARG A 50 7.240 8.558 -2.298 1.00 0.00 H new ATOM 0 HD3 ARG A 50 6.125 7.262 -1.912 1.00 0.00 H new ATOM 0 HE ARG A 50 6.651 7.479 0.347 1.00 0.00 H new ATOM 0 HH11 ARG A 50 9.057 9.122 -1.645 1.00 0.00 H new ATOM 0 HH12 ARG A 50 9.854 9.881 -0.263 1.00 0.00 H new ATOM 0 HH21 ARG A 50 7.679 8.456 2.118 1.00 0.00 H new ATOM 0 HH22 ARG A 50 9.077 9.505 1.859 1.00 0.00 H new ATOM 797 N VAL A 51 9.174 3.275 -2.601 1.00 0.00 N ATOM 798 CA VAL A 51 8.972 1.965 -1.992 1.00 0.00 C ATOM 799 C VAL A 51 8.635 2.094 -0.510 1.00 0.00 C ATOM 800 O VAL A 51 9.251 2.877 0.211 1.00 0.00 O ATOM 801 CB VAL A 51 10.219 1.075 -2.148 1.00 0.00 C ATOM 802 CG1 VAL A 51 9.899 -0.364 -1.775 1.00 0.00 C ATOM 803 CG2 VAL A 51 10.758 1.159 -3.568 1.00 0.00 C ATOM 0 H VAL A 51 9.908 3.834 -2.166 1.00 0.00 H new ATOM 0 HA VAL A 51 8.135 1.499 -2.513 1.00 0.00 H new ATOM 0 HB VAL A 51 10.990 1.438 -1.468 1.00 0.00 H new ATOM 0 HG11 VAL A 51 10.792 -0.977 -1.892 1.00 0.00 H new ATOM 0 HG12 VAL A 51 9.563 -0.405 -0.739 1.00 0.00 H new ATOM 0 HG13 VAL A 51 9.112 -0.742 -2.427 1.00 0.00 H new ATOM 0 HG21 VAL A 51 11.639 0.524 -3.661 1.00 0.00 H new ATOM 0 HG22 VAL A 51 9.993 0.823 -4.268 1.00 0.00 H new ATOM 0 HG23 VAL A 51 11.029 2.190 -3.794 1.00 0.00 H new ATOM 813 N GLY A 52 7.653 1.317 -0.063 1.00 0.00 N ATOM 814 CA GLY A 52 7.251 1.359 1.331 1.00 0.00 C ATOM 815 C GLY A 52 6.323 0.219 1.702 1.00 0.00 C ATOM 816 O GLY A 52 6.352 -0.841 1.076 1.00 0.00 O ATOM 0 H GLY A 52 7.129 0.660 -0.641 1.00 0.00 H new ATOM 0 HA2 GLY A 52 8.138 1.321 1.963 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.755 2.308 1.534 1.00 0.00 H new ATOM 820 N ILE A 53 5.499 0.437 2.721 1.00 0.00 N ATOM 821 CA ILE A 53 4.559 -0.581 3.173 1.00 0.00 C ATOM 822 C ILE A 53 3.154 -0.007 3.319 1.00 0.00 C ATOM 823 O ILE A 53 2.982 1.188 3.565 1.00 0.00 O ATOM 824 CB ILE A 53 4.994 -1.191 4.519 1.00 0.00 C ATOM 825 CG1 ILE A 53 4.889 -0.148 5.634 1.00 0.00 C ATOM 826 CG2 ILE A 53 6.414 -1.729 4.423 1.00 0.00 C ATOM 827 CD1 ILE A 53 4.698 -0.750 7.009 1.00 0.00 C ATOM 0 H ILE A 53 5.463 1.309 3.249 1.00 0.00 H new ATOM 0 HA ILE A 53 4.552 -1.363 2.414 1.00 0.00 H new ATOM 0 HB ILE A 53 4.327 -2.020 4.757 1.00 0.00 H new ATOM 0 HG12 ILE A 53 5.792 0.462 5.636 1.00 0.00 H new ATOM 0 HG13 ILE A 53 4.054 0.519 5.419 1.00 0.00 H new ATOM 0 HG21 ILE A 53 6.707 -2.157 5.382 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.460 -2.499 3.653 1.00 0.00 H new ATOM 0 HG23 ILE A 53 7.094 -0.917 4.165 1.00 0.00 H new ATOM 0 HD11 ILE A 53 4.632 0.047 7.749 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.780 -1.337 7.025 1.00 0.00 H new ATOM 0 HD13 ILE A 53 5.545 -1.395 7.245 1.00 0.00 H new ATOM 839 N PHE A 54 2.151 -0.865 3.167 1.00 0.00 N ATOM 840 CA PHE A 54 0.760 -0.443 3.282 1.00 0.00 C ATOM 841 C PHE A 54 -0.138 -1.623 3.644 1.00 0.00 C ATOM 842 O PHE A 54 0.187 -2.783 3.391 1.00 0.00 O ATOM 843 CB PHE A 54 0.287 0.190 1.972 1.00 0.00 C ATOM 844 CG PHE A 54 0.796 -0.515 0.748 1.00 0.00 C ATOM 845 CD1 PHE A 54 2.021 -0.176 0.196 1.00 0.00 C ATOM 846 CD2 PHE A 54 0.050 -1.517 0.148 1.00 0.00 C ATOM 847 CE1 PHE A 54 2.491 -0.823 -0.931 1.00 0.00 C ATOM 848 CE2 PHE A 54 0.515 -2.167 -0.979 1.00 0.00 C ATOM 849 CZ PHE A 54 1.738 -1.820 -1.519 1.00 0.00 C ATOM 0 H PHE A 54 2.275 -1.857 2.964 1.00 0.00 H new ATOM 0 HA PHE A 54 0.696 0.298 4.079 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -0.803 0.194 1.952 1.00 0.00 H new ATOM 0 HB3 PHE A 54 0.610 1.231 1.943 1.00 0.00 H new ATOM 0 HD1 PHE A 54 2.615 0.602 0.652 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -0.907 -1.793 0.566 1.00 0.00 H new ATOM 0 HE1 PHE A 54 3.447 -0.549 -1.352 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -0.077 -2.945 -1.437 1.00 0.00 H new ATOM 0 HZ PHE A 54 2.105 -2.327 -2.399 1.00 0.00 H new ATOM 859 N PRO A 55 -1.295 -1.321 4.251 1.00 0.00 N ATOM 860 CA PRO A 55 -2.264 -2.342 4.660 1.00 0.00 C ATOM 861 C PRO A 55 -2.948 -3.003 3.469 1.00 0.00 C ATOM 862 O PRO A 55 -3.115 -2.387 2.416 1.00 0.00 O ATOM 863 CB PRO A 55 -3.280 -1.554 5.491 1.00 0.00 C ATOM 864 CG PRO A 55 -3.184 -0.157 4.982 1.00 0.00 C ATOM 865 CD PRO A 55 -1.747 0.040 4.583 1.00 0.00 C ATOM 0 HA PRO A 55 -1.790 -3.159 5.204 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -4.287 -1.952 5.367 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -3.046 -1.605 6.554 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -3.849 -0.005 4.132 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -3.478 0.559 5.749 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -1.655 0.713 3.730 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -1.160 0.471 5.394 1.00 0.00 H new ATOM 873 N ARG A 56 -3.343 -4.260 3.642 1.00 0.00 N ATOM 874 CA ARG A 56 -4.009 -5.005 2.580 1.00 0.00 C ATOM 875 C ARG A 56 -5.471 -4.586 2.457 1.00 0.00 C ATOM 876 O ARG A 56 -6.112 -4.821 1.431 1.00 0.00 O ATOM 877 CB ARG A 56 -3.919 -6.508 2.848 1.00 0.00 C ATOM 878 CG ARG A 56 -4.479 -6.920 4.200 1.00 0.00 C ATOM 879 CD ARG A 56 -4.637 -8.429 4.301 1.00 0.00 C ATOM 880 NE ARG A 56 -5.288 -8.830 5.545 1.00 0.00 N ATOM 881 CZ ARG A 56 -6.581 -8.649 5.789 1.00 0.00 C ATOM 882 NH1 ARG A 56 -7.357 -8.077 4.879 1.00 0.00 N ATOM 883 NH2 ARG A 56 -7.100 -9.040 6.946 1.00 0.00 N ATOM 0 H ARG A 56 -3.213 -4.784 4.507 1.00 0.00 H new ATOM 0 HA ARG A 56 -3.504 -4.780 1.641 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -4.456 -7.041 2.064 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -2.876 -6.818 2.787 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -3.817 -6.569 4.992 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -5.445 -6.441 4.356 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -5.221 -8.790 3.454 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -3.657 -8.901 4.237 1.00 0.00 H new ATOM 0 HE ARG A 56 -4.719 -9.273 6.266 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -6.961 -7.775 3.989 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -8.350 -7.939 5.069 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -6.506 -9.480 7.649 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -8.093 -8.901 7.133 1.00 0.00 H new ATOM 897 N THR A 57 -5.994 -3.964 3.509 1.00 0.00 N ATOM 898 CA THR A 57 -7.380 -3.514 3.519 1.00 0.00 C ATOM 899 C THR A 57 -7.559 -2.265 2.663 1.00 0.00 C ATOM 900 O THR A 57 -8.679 -1.796 2.460 1.00 0.00 O ATOM 901 CB THR A 57 -7.862 -3.214 4.951 1.00 0.00 C ATOM 902 OG1 THR A 57 -9.010 -2.358 4.913 1.00 0.00 O ATOM 903 CG2 THR A 57 -6.760 -2.555 5.767 1.00 0.00 C ATOM 0 H THR A 57 -5.478 -3.760 4.365 1.00 0.00 H new ATOM 0 HA THR A 57 -7.979 -4.325 3.104 1.00 0.00 H new ATOM 0 HB THR A 57 -8.128 -4.159 5.425 1.00 0.00 H new ATOM 0 HG1 THR A 57 -9.340 -2.294 3.992 1.00 0.00 H new ATOM 0 HG21 THR A 57 -7.124 -2.353 6.774 1.00 0.00 H new ATOM 0 HG22 THR A 57 -5.898 -3.221 5.819 1.00 0.00 H new ATOM 0 HG23 THR A 57 -6.467 -1.619 5.293 1.00 0.00 H new ATOM 911 N TYR A 58 -6.450 -1.733 2.163 1.00 0.00 N ATOM 912 CA TYR A 58 -6.485 -0.537 1.329 1.00 0.00 C ATOM 913 C TYR A 58 -6.293 -0.893 -0.142 1.00 0.00 C ATOM 914 O TYR A 58 -6.767 -0.184 -1.030 1.00 0.00 O ATOM 915 CB TYR A 58 -5.405 0.451 1.772 1.00 0.00 C ATOM 916 CG TYR A 58 -5.875 1.429 2.826 1.00 0.00 C ATOM 917 CD1 TYR A 58 -6.065 1.024 4.142 1.00 0.00 C ATOM 918 CD2 TYR A 58 -6.128 2.757 2.506 1.00 0.00 C ATOM 919 CE1 TYR A 58 -6.494 1.914 5.108 1.00 0.00 C ATOM 920 CE2 TYR A 58 -6.556 3.654 3.466 1.00 0.00 C ATOM 921 CZ TYR A 58 -6.738 3.227 4.765 1.00 0.00 C ATOM 922 OH TYR A 58 -7.166 4.117 5.723 1.00 0.00 O ATOM 0 H TYR A 58 -5.516 -2.110 2.320 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.464 -0.071 1.446 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -4.552 -0.106 2.160 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -5.054 1.007 0.903 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -5.874 -0.004 4.414 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -5.988 3.094 1.490 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -6.637 1.583 6.126 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -6.747 4.683 3.201 1.00 0.00 H new ATOM 0 HH TYR A 58 -7.290 5.000 5.317 1.00 0.00 H new ATOM 932 N ILE A 59 -5.594 -1.995 -0.390 1.00 0.00 N ATOM 933 CA ILE A 59 -5.339 -2.447 -1.753 1.00 0.00 C ATOM 934 C ILE A 59 -6.127 -3.714 -2.068 1.00 0.00 C ATOM 935 O ILE A 59 -6.744 -4.308 -1.185 1.00 0.00 O ATOM 936 CB ILE A 59 -3.841 -2.716 -1.985 1.00 0.00 C ATOM 937 CG1 ILE A 59 -3.384 -3.924 -1.164 1.00 0.00 C ATOM 938 CG2 ILE A 59 -3.020 -1.486 -1.630 1.00 0.00 C ATOM 939 CD1 ILE A 59 -3.705 -5.252 -1.813 1.00 0.00 C ATOM 0 H ILE A 59 -5.194 -2.592 0.334 1.00 0.00 H new ATOM 0 HA ILE A 59 -5.663 -1.646 -2.418 1.00 0.00 H new ATOM 0 HB ILE A 59 -3.687 -2.939 -3.041 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -2.308 -3.858 -1.004 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -3.856 -3.885 -0.182 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -1.963 -1.693 -1.800 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -3.331 -0.648 -2.255 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -3.177 -1.234 -0.581 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -3.352 -6.063 -1.176 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -4.783 -5.339 -1.949 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -3.211 -5.312 -2.783 1.00 0.00 H new ATOM 951 N GLU A 60 -6.100 -4.122 -3.333 1.00 0.00 N ATOM 952 CA GLU A 60 -6.811 -5.319 -3.764 1.00 0.00 C ATOM 953 C GLU A 60 -5.974 -6.122 -4.756 1.00 0.00 C ATOM 954 O GLU A 60 -5.767 -5.701 -5.895 1.00 0.00 O ATOM 955 CB GLU A 60 -8.151 -4.942 -4.399 1.00 0.00 C ATOM 956 CG GLU A 60 -8.831 -6.097 -5.115 1.00 0.00 C ATOM 957 CD GLU A 60 -10.339 -5.941 -5.172 1.00 0.00 C ATOM 958 OE1 GLU A 60 -10.898 -5.261 -4.287 1.00 0.00 O ATOM 959 OE2 GLU A 60 -10.959 -6.501 -6.100 1.00 0.00 O ATOM 0 H GLU A 60 -5.594 -3.641 -4.076 1.00 0.00 H new ATOM 0 HA GLU A 60 -6.994 -5.938 -2.885 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -8.817 -4.563 -3.624 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -7.992 -4.129 -5.108 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -8.439 -6.173 -6.129 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -8.585 -7.030 -4.608 1.00 0.00 H new ATOM 966 N LEU A 61 -5.493 -7.279 -4.315 1.00 0.00 N ATOM 967 CA LEU A 61 -4.678 -8.142 -5.162 1.00 0.00 C ATOM 968 C LEU A 61 -5.418 -8.502 -6.446 1.00 0.00 C ATOM 969 O LEU A 61 -6.349 -9.309 -6.433 1.00 0.00 O ATOM 970 CB LEU A 61 -4.293 -9.415 -4.408 1.00 0.00 C ATOM 971 CG LEU A 61 -3.188 -9.268 -3.361 1.00 0.00 C ATOM 972 CD1 LEU A 61 -3.175 -10.467 -2.426 1.00 0.00 C ATOM 973 CD2 LEU A 61 -1.834 -9.100 -4.035 1.00 0.00 C ATOM 0 H LEU A 61 -5.654 -7.641 -3.375 1.00 0.00 H new ATOM 0 HA LEU A 61 -3.772 -7.597 -5.427 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -5.184 -9.804 -3.915 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -3.979 -10.163 -5.136 1.00 0.00 H new ATOM 0 HG LEU A 61 -3.391 -8.375 -2.770 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -2.382 -10.344 -1.688 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -4.136 -10.542 -1.917 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -2.997 -11.375 -3.002 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -1.060 -8.997 -3.275 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -1.623 -9.974 -4.651 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -1.848 -8.209 -4.662 1.00 0.00 H new ATOM 985 N LEU A 62 -4.999 -7.901 -7.554 1.00 0.00 N ATOM 986 CA LEU A 62 -5.621 -8.160 -8.848 1.00 0.00 C ATOM 987 C LEU A 62 -5.596 -9.649 -9.176 1.00 0.00 C ATOM 988 O LEU A 62 -4.895 -10.426 -8.527 1.00 0.00 O ATOM 989 CB LEU A 62 -4.905 -7.372 -9.946 1.00 0.00 C ATOM 990 CG LEU A 62 -4.963 -5.849 -9.826 1.00 0.00 C ATOM 991 CD1 LEU A 62 -4.055 -5.197 -10.857 1.00 0.00 C ATOM 992 CD2 LEU A 62 -6.394 -5.355 -9.986 1.00 0.00 C ATOM 0 H LEU A 62 -4.231 -7.231 -7.582 1.00 0.00 H new ATOM 0 HA LEU A 62 -6.660 -7.836 -8.795 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -3.858 -7.676 -9.960 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -5.332 -7.657 -10.907 1.00 0.00 H new ATOM 0 HG LEU A 62 -4.611 -5.569 -8.833 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -4.110 -4.113 -10.756 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -3.028 -5.525 -10.697 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -4.376 -5.485 -11.858 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -6.416 -4.269 -9.898 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -6.772 -5.647 -10.966 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -7.020 -5.795 -9.209 1.00 0.00 H new