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 Set 1.1: A 37 GLN : amide:sc= -1.15 K(o=-1.9,f=-0.24) USER MOD Set 1.2: A 40 GLN : amide:sc= -0.746 K(o=-1.9,f=-0.24) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ -161:sc= -0.0652 (180deg=-0.432) USER MOD Single : A 19 GLN : amide:sc= -0.146 K(o=-0.15,f=-1.3) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ -166:sc=-0.00615 (180deg=-0.109) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) 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= -1.22 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 ASN : amide:sc= -0.0706 K(o=-0.071,f=-1.8!) USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 HIS : no HD1:sc= -0.103 X(o=-0.1,f=-0.00047) USER MOD Single : A 48 HIS : no HD1:sc= -0.27 X(o=-0.27,f=-0.043) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0.0209 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 7.021 -9.168 -8.266 1.00 0.00 N ATOM 60 CA GLY A 7 5.928 -8.552 -7.537 1.00 0.00 C ATOM 61 C GLY A 7 4.570 -8.980 -8.058 1.00 0.00 C ATOM 62 O GLY A 7 4.479 -9.736 -9.025 1.00 0.00 O ATOM 0 HA2 GLY A 7 6.007 -8.812 -6.481 1.00 0.00 H new ATOM 0 HA3 GLY A 7 6.015 -7.468 -7.606 1.00 0.00 H new ATOM 66 N ARG A 8 3.512 -8.496 -7.416 1.00 0.00 N ATOM 67 CA ARG A 8 2.153 -8.836 -7.818 1.00 0.00 C ATOM 68 C ARG A 8 1.312 -7.577 -8.011 1.00 0.00 C ATOM 69 O ARG A 8 1.461 -6.586 -7.296 1.00 0.00 O ATOM 70 CB ARG A 8 1.500 -9.742 -6.773 1.00 0.00 C ATOM 71 CG ARG A 8 2.083 -11.145 -6.735 1.00 0.00 C ATOM 72 CD ARG A 8 1.353 -12.024 -5.731 1.00 0.00 C ATOM 73 NE ARG A 8 1.578 -13.445 -5.982 1.00 0.00 N ATOM 74 CZ ARG A 8 2.737 -14.056 -5.761 1.00 0.00 C ATOM 75 NH1 ARG A 8 3.770 -13.374 -5.287 1.00 0.00 N ATOM 76 NH2 ARG A 8 2.864 -15.352 -6.015 1.00 0.00 N ATOM 0 H ARG A 8 3.570 -7.867 -6.615 1.00 0.00 H new ATOM 0 HA ARG A 8 2.205 -9.368 -8.768 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.609 -9.285 -5.789 1.00 0.00 H new ATOM 0 HB3 ARG A 8 0.431 -9.807 -6.977 1.00 0.00 H new ATOM 0 HG2 ARG A 8 2.020 -11.593 -7.726 1.00 0.00 H new ATOM 0 HG3 ARG A 8 3.140 -11.094 -6.475 1.00 0.00 H new ATOM 0 HD2 ARG A 8 1.686 -11.777 -4.723 1.00 0.00 H new ATOM 0 HD3 ARG A 8 0.284 -11.813 -5.774 1.00 0.00 H new ATOM 0 HE ARG A 8 0.803 -13.999 -6.347 1.00 0.00 H new ATOM 0 HH11 ARG A 8 3.676 -12.377 -5.091 1.00 0.00 H new ATOM 0 HH12 ARG A 8 4.658 -13.846 -5.118 1.00 0.00 H new ATOM 0 HH21 ARG A 8 2.072 -15.880 -6.380 1.00 0.00 H new ATOM 0 HH22 ARG A 8 3.754 -15.820 -5.845 1.00 0.00 H new ATOM 90 N PRO A 9 0.408 -7.615 -9.001 1.00 0.00 N ATOM 91 CA PRO A 9 -0.474 -6.486 -9.311 1.00 0.00 C ATOM 92 C PRO A 9 -1.523 -6.255 -8.229 1.00 0.00 C ATOM 93 O PRO A 9 -2.184 -7.192 -7.783 1.00 0.00 O ATOM 94 CB PRO A 9 -1.142 -6.907 -10.623 1.00 0.00 C ATOM 95 CG PRO A 9 -1.093 -8.396 -10.611 1.00 0.00 C ATOM 96 CD PRO A 9 0.176 -8.763 -9.893 1.00 0.00 C ATOM 0 HA PRO A 9 0.075 -5.547 -9.379 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.169 -6.545 -10.679 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.613 -6.500 -11.485 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.963 -8.811 -10.102 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.097 -8.795 -11.625 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.066 -9.691 -9.333 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.004 -8.906 -10.588 1.00 0.00 H new ATOM 104 N ALA A 10 -1.671 -5.002 -7.812 1.00 0.00 N ATOM 105 CA ALA A 10 -2.641 -4.648 -6.784 1.00 0.00 C ATOM 106 C ALA A 10 -3.276 -3.292 -7.071 1.00 0.00 C ATOM 107 O ALA A 10 -2.683 -2.449 -7.745 1.00 0.00 O ATOM 108 CB ALA A 10 -1.981 -4.644 -5.413 1.00 0.00 C ATOM 0 H ALA A 10 -1.131 -4.215 -8.171 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.431 -5.399 -6.792 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.718 -4.378 -4.655 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.582 -5.635 -5.198 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.170 -3.916 -5.402 1.00 0.00 H new ATOM 114 N ARG A 11 -4.484 -3.088 -6.556 1.00 0.00 N ATOM 115 CA ARG A 11 -5.199 -1.834 -6.760 1.00 0.00 C ATOM 116 C ARG A 11 -5.628 -1.230 -5.425 1.00 0.00 C ATOM 117 O ARG A 11 -6.168 -1.923 -4.564 1.00 0.00 O ATOM 118 CB ARG A 11 -6.425 -2.059 -7.647 1.00 0.00 C ATOM 119 CG ARG A 11 -7.159 -0.778 -8.009 1.00 0.00 C ATOM 120 CD ARG A 11 -8.009 -0.957 -9.257 1.00 0.00 C ATOM 121 NE ARG A 11 -9.037 0.074 -9.372 1.00 0.00 N ATOM 122 CZ ARG A 11 -10.103 -0.035 -10.156 1.00 0.00 C ATOM 123 NH1 ARG A 11 -10.281 -1.124 -10.891 1.00 0.00 N ATOM 124 NH2 ARG A 11 -10.995 0.946 -10.206 1.00 0.00 N ATOM 0 H ARG A 11 -4.988 -3.775 -5.995 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.524 -1.136 -7.256 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.113 -2.560 -8.563 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.115 -2.731 -7.136 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.793 -0.473 -7.176 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.437 0.023 -8.171 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.369 -0.930 -10.139 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -8.481 -1.939 -9.236 1.00 0.00 H new ATOM 0 HE ARG A 11 -8.930 0.925 -8.820 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -9.598 -1.881 -10.855 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -11.101 -1.205 -11.492 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -10.862 1.785 -9.642 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -11.813 0.861 -10.809 1.00 0.00 H new ATOM 138 N ALA A 12 -5.382 0.066 -5.262 1.00 0.00 N ATOM 139 CA ALA A 12 -5.744 0.764 -4.035 1.00 0.00 C ATOM 140 C ALA A 12 -7.241 1.050 -3.986 1.00 0.00 C ATOM 141 O ALA A 12 -7.736 1.941 -4.677 1.00 0.00 O ATOM 142 CB ALA A 12 -4.952 2.057 -3.910 1.00 0.00 C ATOM 0 H ALA A 12 -4.933 0.654 -5.965 1.00 0.00 H new ATOM 0 HA ALA A 12 -5.498 0.118 -3.193 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -5.233 2.568 -2.989 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.886 1.830 -3.889 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.169 2.701 -4.763 1.00 0.00 H new ATOM 148 N LYS A 13 -7.958 0.289 -3.167 1.00 0.00 N ATOM 149 CA LYS A 13 -9.399 0.461 -3.027 1.00 0.00 C ATOM 150 C LYS A 13 -9.735 1.871 -2.550 1.00 0.00 C ATOM 151 O LYS A 13 -10.761 2.437 -2.929 1.00 0.00 O ATOM 152 CB LYS A 13 -9.964 -0.569 -2.046 1.00 0.00 C ATOM 153 CG LYS A 13 -9.953 -1.990 -2.582 1.00 0.00 C ATOM 154 CD LYS A 13 -10.546 -2.968 -1.582 1.00 0.00 C ATOM 155 CE LYS A 13 -12.063 -2.864 -1.534 1.00 0.00 C ATOM 156 NZ LYS A 13 -12.653 -3.820 -0.557 1.00 0.00 N ATOM 0 H LYS A 13 -7.564 -0.454 -2.589 1.00 0.00 H new ATOM 0 HA LYS A 13 -9.854 0.309 -4.006 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.386 -0.534 -1.122 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.988 -0.293 -1.792 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -10.518 -2.033 -3.513 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.930 -2.283 -2.816 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -10.258 -3.984 -1.851 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -10.135 -2.772 -0.592 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -12.349 -1.847 -1.265 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -12.472 -3.059 -2.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -13.688 -3.718 -0.554 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -12.401 -4.792 -0.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -12.282 -3.618 0.393 1.00 0.00 H new ATOM 170 N PHE A 14 -8.864 2.433 -1.719 1.00 0.00 N ATOM 171 CA PHE A 14 -9.069 3.777 -1.191 1.00 0.00 C ATOM 172 C PHE A 14 -7.775 4.583 -1.240 1.00 0.00 C ATOM 173 O PHE A 14 -6.715 4.057 -1.581 1.00 0.00 O ATOM 174 CB PHE A 14 -9.587 3.709 0.247 1.00 0.00 C ATOM 175 CG PHE A 14 -10.737 2.759 0.426 1.00 0.00 C ATOM 176 CD1 PHE A 14 -10.513 1.399 0.563 1.00 0.00 C ATOM 177 CD2 PHE A 14 -12.041 3.227 0.457 1.00 0.00 C ATOM 178 CE1 PHE A 14 -11.569 0.522 0.729 1.00 0.00 C ATOM 179 CE2 PHE A 14 -13.100 2.355 0.622 1.00 0.00 C ATOM 180 CZ PHE A 14 -12.864 1.001 0.757 1.00 0.00 C ATOM 0 H PHE A 14 -8.009 1.979 -1.397 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.811 4.276 -1.814 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -8.772 3.408 0.905 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -9.897 4.706 0.560 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -9.502 1.019 0.540 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -12.232 4.285 0.351 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -11.381 -0.536 0.837 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -14.112 2.732 0.645 1.00 0.00 H new ATOM 0 HZ PHE A 14 -13.691 0.318 0.884 1.00 0.00 H new ATOM 190 N ASP A 15 -7.869 5.863 -0.898 1.00 0.00 N ATOM 191 CA ASP A 15 -6.707 6.744 -0.902 1.00 0.00 C ATOM 192 C ASP A 15 -5.907 6.594 0.389 1.00 0.00 C ATOM 193 O ASP A 15 -6.454 6.705 1.486 1.00 0.00 O ATOM 194 CB ASP A 15 -7.143 8.199 -1.081 1.00 0.00 C ATOM 195 CG ASP A 15 -8.170 8.626 -0.050 1.00 0.00 C ATOM 196 OD1 ASP A 15 -7.764 9.027 1.061 1.00 0.00 O ATOM 197 OD2 ASP A 15 -9.379 8.560 -0.356 1.00 0.00 O ATOM 0 H ASP A 15 -8.739 6.314 -0.614 1.00 0.00 H new ATOM 0 HA ASP A 15 -6.069 6.459 -1.739 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.270 8.848 -1.011 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -7.559 8.331 -2.080 1.00 0.00 H new ATOM 202 N PHE A 16 -4.610 6.340 0.249 1.00 0.00 N ATOM 203 CA PHE A 16 -3.735 6.173 1.404 1.00 0.00 C ATOM 204 C PHE A 16 -2.676 7.270 1.446 1.00 0.00 C ATOM 205 O PHE A 16 -2.078 7.612 0.426 1.00 0.00 O ATOM 206 CB PHE A 16 -3.063 4.799 1.366 1.00 0.00 C ATOM 207 CG PHE A 16 -2.298 4.472 2.617 1.00 0.00 C ATOM 208 CD1 PHE A 16 -2.957 4.034 3.754 1.00 0.00 C ATOM 209 CD2 PHE A 16 -0.919 4.603 2.655 1.00 0.00 C ATOM 210 CE1 PHE A 16 -2.256 3.732 4.906 1.00 0.00 C ATOM 211 CE2 PHE A 16 -0.212 4.302 3.804 1.00 0.00 C ATOM 212 CZ PHE A 16 -0.882 3.867 4.931 1.00 0.00 C ATOM 0 H PHE A 16 -4.142 6.245 -0.652 1.00 0.00 H new ATOM 0 HA PHE A 16 -4.344 6.246 2.305 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -3.824 4.035 1.205 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.385 4.758 0.514 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -4.032 3.927 3.740 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -0.391 4.944 1.777 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -2.782 3.391 5.785 1.00 0.00 H new ATOM 0 HE2 PHE A 16 0.863 4.407 3.821 1.00 0.00 H new ATOM 0 HZ PHE A 16 -0.332 3.633 5.830 1.00 0.00 H new ATOM 222 N LYS A 17 -2.447 7.818 2.635 1.00 0.00 N ATOM 223 CA LYS A 17 -1.460 8.876 2.814 1.00 0.00 C ATOM 224 C LYS A 17 -0.344 8.426 3.752 1.00 0.00 C ATOM 225 O LYS A 17 -0.539 8.332 4.963 1.00 0.00 O ATOM 226 CB LYS A 17 -2.127 10.137 3.366 1.00 0.00 C ATOM 227 CG LYS A 17 -2.962 10.883 2.340 1.00 0.00 C ATOM 228 CD LYS A 17 -4.123 11.616 2.991 1.00 0.00 C ATOM 229 CE LYS A 17 -4.773 12.596 2.027 1.00 0.00 C ATOM 230 NZ LYS A 17 -3.847 13.699 1.649 1.00 0.00 N ATOM 0 H LYS A 17 -2.932 7.546 3.490 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.024 9.100 1.840 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.762 9.863 4.209 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.357 10.806 3.751 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.333 11.596 1.807 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.344 10.180 1.600 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.865 10.894 3.333 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.769 12.151 3.872 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.091 12.066 1.130 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.669 13.015 2.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -4.395 14.497 1.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.318 14.011 2.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -3.181 13.361 0.925 1.00 0.00 H new ATOM 244 N ALA A 18 0.825 8.149 3.184 1.00 0.00 N ATOM 245 CA ALA A 18 1.972 7.713 3.970 1.00 0.00 C ATOM 246 C ALA A 18 2.512 8.850 4.831 1.00 0.00 C ATOM 247 O ALA A 18 2.943 9.880 4.315 1.00 0.00 O ATOM 248 CB ALA A 18 3.064 7.176 3.057 1.00 0.00 C ATOM 0 H ALA A 18 1.002 8.219 2.182 1.00 0.00 H new ATOM 0 HA ALA A 18 1.643 6.914 4.634 1.00 0.00 H new ATOM 0 HB1 ALA A 18 3.915 6.854 3.658 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.679 6.329 2.489 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.381 7.960 2.369 1.00 0.00 H new ATOM 254 N GLN A 19 2.484 8.655 6.146 1.00 0.00 N ATOM 255 CA GLN A 19 2.970 9.666 7.078 1.00 0.00 C ATOM 256 C GLN A 19 4.494 9.714 7.083 1.00 0.00 C ATOM 257 O GLN A 19 5.092 10.784 7.198 1.00 0.00 O ATOM 258 CB GLN A 19 2.452 9.379 8.489 1.00 0.00 C ATOM 259 CG GLN A 19 1.034 9.871 8.728 1.00 0.00 C ATOM 260 CD GLN A 19 0.928 11.383 8.699 1.00 0.00 C ATOM 261 OE1 GLN A 19 1.934 12.089 8.770 1.00 0.00 O ATOM 262 NE2 GLN A 19 -0.296 11.889 8.593 1.00 0.00 N ATOM 0 H GLN A 19 2.130 7.807 6.589 1.00 0.00 H new ATOM 0 HA GLN A 19 2.596 10.636 6.751 1.00 0.00 H new ATOM 0 HB2 GLN A 19 2.490 8.305 8.670 1.00 0.00 H new ATOM 0 HB3 GLN A 19 3.117 9.848 9.214 1.00 0.00 H new ATOM 0 HG2 GLN A 19 0.375 9.450 7.969 1.00 0.00 H new ATOM 0 HG3 GLN A 19 0.684 9.505 9.693 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -1.102 11.267 8.537 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -0.430 12.900 8.568 1.00 0.00 H new ATOM 271 N THR A 20 5.119 8.547 6.957 1.00 0.00 N ATOM 272 CA THR A 20 6.574 8.456 6.949 1.00 0.00 C ATOM 273 C THR A 20 7.064 7.599 5.787 1.00 0.00 C ATOM 274 O THR A 20 6.300 6.829 5.204 1.00 0.00 O ATOM 275 CB THR A 20 7.107 7.865 8.268 1.00 0.00 C ATOM 276 OG1 THR A 20 6.600 6.539 8.452 1.00 0.00 O ATOM 277 CG2 THR A 20 6.708 8.735 9.450 1.00 0.00 C ATOM 0 H THR A 20 4.640 7.652 6.859 1.00 0.00 H new ATOM 0 HA THR A 20 6.954 9.471 6.835 1.00 0.00 H new ATOM 0 HB THR A 20 8.195 7.832 8.212 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.945 6.170 9.292 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.095 8.298 10.370 1.00 0.00 H new ATOM 0 HG22 THR A 20 7.121 9.735 9.321 1.00 0.00 H new ATOM 0 HG23 THR A 20 5.621 8.796 9.507 1.00 0.00 H new ATOM 285 N LEU A 21 8.343 7.737 5.455 1.00 0.00 N ATOM 286 CA LEU A 21 8.936 6.975 4.362 1.00 0.00 C ATOM 287 C LEU A 21 8.569 5.498 4.467 1.00 0.00 C ATOM 288 O LEU A 21 8.143 4.882 3.489 1.00 0.00 O ATOM 289 CB LEU A 21 10.457 7.136 4.369 1.00 0.00 C ATOM 290 CG LEU A 21 11.222 6.331 3.318 1.00 0.00 C ATOM 291 CD1 LEU A 21 10.944 6.873 1.924 1.00 0.00 C ATOM 292 CD2 LEU A 21 12.715 6.351 3.612 1.00 0.00 C ATOM 0 H LEU A 21 8.989 8.370 5.927 1.00 0.00 H new ATOM 0 HA LEU A 21 8.540 7.363 3.424 1.00 0.00 H new ATOM 0 HB2 LEU A 21 10.691 8.192 4.231 1.00 0.00 H new ATOM 0 HB3 LEU A 21 10.828 6.854 5.354 1.00 0.00 H new ATOM 0 HG LEU A 21 10.878 5.297 3.359 1.00 0.00 H new ATOM 0 HD11 LEU A 21 11.497 6.288 1.189 1.00 0.00 H new ATOM 0 HD12 LEU A 21 9.877 6.805 1.713 1.00 0.00 H new ATOM 0 HD13 LEU A 21 11.259 7.915 1.869 1.00 0.00 H new ATOM 0 HD21 LEU A 21 13.243 5.773 2.854 1.00 0.00 H new ATOM 0 HD22 LEU A 21 13.075 7.380 3.600 1.00 0.00 H new ATOM 0 HD23 LEU A 21 12.898 5.914 4.594 1.00 0.00 H new ATOM 304 N LYS A 22 8.736 4.935 5.659 1.00 0.00 N ATOM 305 CA LYS A 22 8.419 3.531 5.893 1.00 0.00 C ATOM 306 C LYS A 22 7.160 3.123 5.135 1.00 0.00 C ATOM 307 O LYS A 22 7.099 2.041 4.553 1.00 0.00 O ATOM 308 CB LYS A 22 8.232 3.273 7.390 1.00 0.00 C ATOM 309 CG LYS A 22 9.526 2.954 8.118 1.00 0.00 C ATOM 310 CD LYS A 22 9.854 1.472 8.051 1.00 0.00 C ATOM 311 CE LYS A 22 9.101 0.686 9.112 1.00 0.00 C ATOM 312 NZ LYS A 22 9.657 0.917 10.474 1.00 0.00 N ATOM 0 H LYS A 22 9.089 5.430 6.478 1.00 0.00 H new ATOM 0 HA LYS A 22 9.252 2.930 5.527 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.775 4.150 7.847 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.536 2.445 7.523 1.00 0.00 H new ATOM 0 HG2 LYS A 22 10.342 3.528 7.679 1.00 0.00 H new ATOM 0 HG3 LYS A 22 9.443 3.262 9.160 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.601 1.087 7.063 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.926 1.329 8.184 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.049 0.971 9.096 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.147 -0.377 8.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.284 0.199 11.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.694 0.851 10.441 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 9.381 1.863 10.806 1.00 0.00 H new ATOM 326 N GLU A 23 6.158 3.998 5.146 1.00 0.00 N ATOM 327 CA GLU A 23 4.901 3.727 4.458 1.00 0.00 C ATOM 328 C GLU A 23 4.880 4.389 3.084 1.00 0.00 C ATOM 329 O GLU A 23 5.478 5.447 2.882 1.00 0.00 O ATOM 330 CB GLU A 23 3.720 4.224 5.294 1.00 0.00 C ATOM 331 CG GLU A 23 3.306 3.261 6.395 1.00 0.00 C ATOM 332 CD GLU A 23 2.311 3.874 7.362 1.00 0.00 C ATOM 333 OE1 GLU A 23 1.797 4.972 7.066 1.00 0.00 O ATOM 334 OE2 GLU A 23 2.048 3.255 8.414 1.00 0.00 O ATOM 0 H GLU A 23 6.193 4.899 5.623 1.00 0.00 H new ATOM 0 HA GLU A 23 4.814 2.649 4.324 1.00 0.00 H new ATOM 0 HB2 GLU A 23 3.980 5.184 5.741 1.00 0.00 H new ATOM 0 HB3 GLU A 23 2.868 4.399 4.637 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.869 2.369 5.947 1.00 0.00 H new ATOM 0 HG3 GLU A 23 4.191 2.941 6.945 1.00 0.00 H new ATOM 341 N LEU A 24 4.187 3.759 2.141 1.00 0.00 N ATOM 342 CA LEU A 24 4.087 4.286 0.785 1.00 0.00 C ATOM 343 C LEU A 24 2.686 4.822 0.511 1.00 0.00 C ATOM 344 O LEU A 24 1.679 4.168 0.786 1.00 0.00 O ATOM 345 CB LEU A 24 4.437 3.199 -0.233 1.00 0.00 C ATOM 346 CG LEU A 24 4.265 3.576 -1.705 1.00 0.00 C ATOM 347 CD1 LEU A 24 5.559 4.148 -2.264 1.00 0.00 C ATOM 348 CD2 LEU A 24 3.819 2.369 -2.516 1.00 0.00 C ATOM 0 H LEU A 24 3.686 2.883 2.291 1.00 0.00 H new ATOM 0 HA LEU A 24 4.796 5.108 0.688 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.473 2.901 -0.074 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.819 2.325 -0.028 1.00 0.00 H new ATOM 0 HG LEU A 24 3.493 4.342 -1.776 1.00 0.00 H new ATOM 0 HD11 LEU A 24 5.418 4.411 -3.312 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.836 5.039 -1.701 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.352 3.405 -2.180 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.702 2.656 -3.561 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.568 1.581 -2.438 1.00 0.00 H new ATOM 0 HD23 LEU A 24 2.867 2.004 -2.131 1.00 0.00 H new ATOM 360 N PRO A 25 2.616 6.040 -0.046 1.00 0.00 N ATOM 361 CA PRO A 25 1.343 6.690 -0.373 1.00 0.00 C ATOM 362 C PRO A 25 0.626 6.011 -1.535 1.00 0.00 C ATOM 363 O PRO A 25 1.263 5.476 -2.443 1.00 0.00 O ATOM 364 CB PRO A 25 1.760 8.112 -0.759 1.00 0.00 C ATOM 365 CG PRO A 25 3.169 7.981 -1.224 1.00 0.00 C ATOM 366 CD PRO A 25 3.775 6.877 -0.401 1.00 0.00 C ATOM 0 HA PRO A 25 0.639 6.648 0.458 1.00 0.00 H new ATOM 0 HB2 PRO A 25 1.120 8.513 -1.545 1.00 0.00 H new ATOM 0 HB3 PRO A 25 1.685 8.791 0.091 1.00 0.00 H new ATOM 0 HG2 PRO A 25 3.209 7.742 -2.287 1.00 0.00 H new ATOM 0 HG3 PRO A 25 3.714 8.915 -1.086 1.00 0.00 H new ATOM 0 HD2 PRO A 25 4.518 6.315 -0.967 1.00 0.00 H new ATOM 0 HD3 PRO A 25 4.277 7.266 0.485 1.00 0.00 H new ATOM 374 N LEU A 26 -0.701 6.035 -1.500 1.00 0.00 N ATOM 375 CA LEU A 26 -1.505 5.422 -2.551 1.00 0.00 C ATOM 376 C LEU A 26 -2.780 6.222 -2.799 1.00 0.00 C ATOM 377 O LEU A 26 -3.216 6.993 -1.944 1.00 0.00 O ATOM 378 CB LEU A 26 -1.859 3.982 -2.175 1.00 0.00 C ATOM 379 CG LEU A 26 -0.681 3.067 -1.839 1.00 0.00 C ATOM 380 CD1 LEU A 26 -1.150 1.868 -1.030 1.00 0.00 C ATOM 381 CD2 LEU A 26 0.020 2.613 -3.111 1.00 0.00 C ATOM 0 H LEU A 26 -1.243 6.472 -0.755 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.916 5.418 -3.468 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.530 4.006 -1.317 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.414 3.538 -3.001 1.00 0.00 H new ATOM 0 HG LEU A 26 0.031 3.630 -1.236 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.298 1.228 -0.800 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.607 2.211 -0.102 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.882 1.304 -1.607 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.856 1.963 -2.853 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.684 2.068 -3.740 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.391 3.483 -3.652 1.00 0.00 H new ATOM 393 N GLN A 27 -3.373 6.032 -3.974 1.00 0.00 N ATOM 394 CA GLN A 27 -4.598 6.736 -4.333 1.00 0.00 C ATOM 395 C GLN A 27 -5.634 5.771 -4.898 1.00 0.00 C ATOM 396 O GLN A 27 -5.288 4.754 -5.501 1.00 0.00 O ATOM 397 CB GLN A 27 -4.299 7.837 -5.352 1.00 0.00 C ATOM 398 CG GLN A 27 -3.907 9.162 -4.720 1.00 0.00 C ATOM 399 CD GLN A 27 -3.448 10.184 -5.742 1.00 0.00 C ATOM 400 OE1 GLN A 27 -4.257 10.916 -6.311 1.00 0.00 O ATOM 401 NE2 GLN A 27 -2.143 10.238 -5.979 1.00 0.00 N ATOM 0 H GLN A 27 -3.025 5.397 -4.692 1.00 0.00 H new ATOM 0 HA GLN A 27 -5.005 7.189 -3.429 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.494 7.505 -6.008 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.178 7.989 -5.978 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -4.757 9.563 -4.168 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.109 8.993 -3.997 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -1.508 9.612 -5.484 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -1.775 10.906 -6.656 1.00 0.00 H new ATOM 410 N LYS A 28 -6.908 6.095 -4.700 1.00 0.00 N ATOM 411 CA LYS A 28 -7.996 5.258 -5.191 1.00 0.00 C ATOM 412 C LYS A 28 -7.775 4.879 -6.652 1.00 0.00 C ATOM 413 O LYS A 28 -7.896 5.716 -7.545 1.00 0.00 O ATOM 414 CB LYS A 28 -9.334 5.984 -5.038 1.00 0.00 C ATOM 415 CG LYS A 28 -10.541 5.082 -5.227 1.00 0.00 C ATOM 416 CD LYS A 28 -11.837 5.810 -4.911 1.00 0.00 C ATOM 417 CE LYS A 28 -12.030 5.981 -3.412 1.00 0.00 C ATOM 418 NZ LYS A 28 -13.056 7.014 -3.099 1.00 0.00 N ATOM 0 H LYS A 28 -7.212 6.932 -4.203 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.015 4.345 -4.596 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -9.381 6.437 -4.048 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.382 6.797 -5.763 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.568 4.719 -6.255 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.447 4.208 -4.583 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -11.833 6.788 -5.392 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -12.678 5.254 -5.326 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.328 5.029 -2.973 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.082 6.261 -2.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -13.158 7.101 -2.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -12.760 7.929 -3.496 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -13.968 6.735 -3.515 1.00 0.00 H new ATOM 432 N GLY A 29 -7.452 3.611 -6.887 1.00 0.00 N ATOM 433 CA GLY A 29 -7.221 3.143 -8.241 1.00 0.00 C ATOM 434 C GLY A 29 -5.765 3.248 -8.651 1.00 0.00 C ATOM 435 O GLY A 29 -5.457 3.636 -9.777 1.00 0.00 O ATOM 0 H GLY A 29 -7.346 2.900 -6.164 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.544 2.105 -8.323 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -7.832 3.723 -8.932 1.00 0.00 H new ATOM 439 N ASP A 30 -4.868 2.904 -7.733 1.00 0.00 N ATOM 440 CA ASP A 30 -3.436 2.962 -8.004 1.00 0.00 C ATOM 441 C ASP A 30 -2.856 1.561 -8.163 1.00 0.00 C ATOM 442 O ASP A 30 -2.973 0.725 -7.266 1.00 0.00 O ATOM 443 CB ASP A 30 -2.712 3.703 -6.879 1.00 0.00 C ATOM 444 CG ASP A 30 -2.905 5.205 -6.957 1.00 0.00 C ATOM 445 OD1 ASP A 30 -3.938 5.644 -7.506 1.00 0.00 O ATOM 446 OD2 ASP A 30 -2.023 5.942 -6.469 1.00 0.00 O ATOM 0 H ASP A 30 -5.107 2.582 -6.795 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.290 3.504 -8.938 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -3.076 3.342 -5.917 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -1.647 3.474 -6.923 1.00 0.00 H new ATOM 451 N ILE A 31 -2.231 1.311 -9.309 1.00 0.00 N ATOM 452 CA ILE A 31 -1.633 0.010 -9.584 1.00 0.00 C ATOM 453 C ILE A 31 -0.223 -0.079 -9.010 1.00 0.00 C ATOM 454 O ILE A 31 0.682 0.634 -9.443 1.00 0.00 O ATOM 455 CB ILE A 31 -1.578 -0.275 -11.097 1.00 0.00 C ATOM 456 CG1 ILE A 31 -2.968 -0.124 -11.717 1.00 0.00 C ATOM 457 CG2 ILE A 31 -1.026 -1.669 -11.353 1.00 0.00 C ATOM 458 CD1 ILE A 31 -3.958 -1.164 -11.242 1.00 0.00 C ATOM 0 H ILE A 31 -2.126 1.992 -10.061 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.266 -0.737 -9.104 1.00 0.00 H new ATOM 0 HB ILE A 31 -0.912 0.450 -11.565 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.355 0.868 -11.483 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -2.882 -0.185 -12.802 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -0.993 -1.856 -12.426 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.020 -1.743 -10.941 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -1.669 -2.408 -10.876 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -4.922 -0.995 -11.723 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -3.593 -2.158 -11.500 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.074 -1.089 -10.161 1.00 0.00 H new ATOM 470 N VAL A 32 -0.043 -0.962 -8.032 1.00 0.00 N ATOM 471 CA VAL A 32 1.257 -1.147 -7.400 1.00 0.00 C ATOM 472 C VAL A 32 1.709 -2.600 -7.490 1.00 0.00 C ATOM 473 O VAL A 32 0.899 -3.502 -7.706 1.00 0.00 O ATOM 474 CB VAL A 32 1.227 -0.721 -5.920 1.00 0.00 C ATOM 475 CG1 VAL A 32 0.753 0.718 -5.788 1.00 0.00 C ATOM 476 CG2 VAL A 32 0.342 -1.659 -5.113 1.00 0.00 C ATOM 0 H VAL A 32 -0.781 -1.560 -7.661 1.00 0.00 H new ATOM 0 HA VAL A 32 1.964 -0.515 -7.938 1.00 0.00 H new ATOM 0 HB VAL A 32 2.240 -0.783 -5.522 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.738 1.001 -4.736 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.431 1.376 -6.331 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -0.251 0.810 -6.202 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.333 -1.343 -4.070 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.673 -1.632 -5.509 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.731 -2.675 -5.181 1.00 0.00 H new ATOM 486 N TYR A 33 3.009 -2.821 -7.322 1.00 0.00 N ATOM 487 CA TYR A 33 3.570 -4.165 -7.386 1.00 0.00 C ATOM 488 C TYR A 33 4.105 -4.597 -6.024 1.00 0.00 C ATOM 489 O TYR A 33 5.085 -4.042 -5.525 1.00 0.00 O ATOM 490 CB TYR A 33 4.688 -4.224 -8.428 1.00 0.00 C ATOM 491 CG TYR A 33 4.199 -4.542 -9.823 1.00 0.00 C ATOM 492 CD1 TYR A 33 3.707 -5.802 -10.137 1.00 0.00 C ATOM 493 CD2 TYR A 33 4.230 -3.582 -10.827 1.00 0.00 C ATOM 494 CE1 TYR A 33 3.260 -6.097 -11.411 1.00 0.00 C ATOM 495 CE2 TYR A 33 3.784 -3.867 -12.103 1.00 0.00 C ATOM 496 CZ TYR A 33 3.300 -5.127 -12.390 1.00 0.00 C ATOM 497 OH TYR A 33 2.855 -5.416 -13.659 1.00 0.00 O ATOM 0 H TYR A 33 3.693 -2.087 -7.141 1.00 0.00 H new ATOM 0 HA TYR A 33 2.774 -4.850 -7.678 1.00 0.00 H new ATOM 0 HB2 TYR A 33 5.209 -3.267 -8.444 1.00 0.00 H new ATOM 0 HB3 TYR A 33 5.415 -4.978 -8.126 1.00 0.00 H new ATOM 0 HD1 TYR A 33 3.673 -6.564 -9.373 1.00 0.00 H new ATOM 0 HD2 TYR A 33 4.610 -2.595 -10.606 1.00 0.00 H new ATOM 0 HE1 TYR A 33 2.881 -7.082 -11.639 1.00 0.00 H new ATOM 0 HE2 TYR A 33 3.814 -3.108 -12.871 1.00 0.00 H new ATOM 0 HH TYR A 33 2.951 -4.624 -14.228 1.00 0.00 H new ATOM 507 N ILE A 34 3.456 -5.592 -5.429 1.00 0.00 N ATOM 508 CA ILE A 34 3.867 -6.101 -4.127 1.00 0.00 C ATOM 509 C ILE A 34 4.970 -7.144 -4.267 1.00 0.00 C ATOM 510 O ILE A 34 4.734 -8.250 -4.754 1.00 0.00 O ATOM 511 CB ILE A 34 2.681 -6.722 -3.366 1.00 0.00 C ATOM 512 CG1 ILE A 34 1.623 -5.658 -3.067 1.00 0.00 C ATOM 513 CG2 ILE A 34 3.161 -7.375 -2.078 1.00 0.00 C ATOM 514 CD1 ILE A 34 0.232 -6.222 -2.887 1.00 0.00 C ATOM 0 H ILE A 34 2.643 -6.062 -5.828 1.00 0.00 H new ATOM 0 HA ILE A 34 4.246 -5.250 -3.561 1.00 0.00 H new ATOM 0 HB ILE A 34 2.229 -7.490 -3.994 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.907 -5.119 -2.163 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.609 -4.932 -3.880 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.311 -7.809 -1.552 1.00 0.00 H new ATOM 0 HG22 ILE A 34 3.881 -8.159 -2.314 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.635 -6.625 -1.445 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.465 -5.411 -2.678 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.073 -6.737 -3.798 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.230 -6.926 -2.055 1.00 0.00 H new ATOM 526 N TYR A 35 6.174 -6.786 -3.836 1.00 0.00 N ATOM 527 CA TYR A 35 7.314 -7.691 -3.914 1.00 0.00 C ATOM 528 C TYR A 35 7.260 -8.732 -2.800 1.00 0.00 C ATOM 529 O TYR A 35 7.417 -9.929 -3.043 1.00 0.00 O ATOM 530 CB TYR A 35 8.623 -6.904 -3.829 1.00 0.00 C ATOM 531 CG TYR A 35 8.691 -5.736 -4.786 1.00 0.00 C ATOM 532 CD1 TYR A 35 8.927 -5.936 -6.141 1.00 0.00 C ATOM 533 CD2 TYR A 35 8.517 -4.433 -4.337 1.00 0.00 C ATOM 534 CE1 TYR A 35 8.991 -4.871 -7.019 1.00 0.00 C ATOM 535 CE2 TYR A 35 8.578 -3.363 -5.208 1.00 0.00 C ATOM 536 CZ TYR A 35 8.815 -3.587 -6.548 1.00 0.00 C ATOM 537 OH TYR A 35 8.876 -2.524 -7.420 1.00 0.00 O ATOM 0 H TYR A 35 6.386 -5.875 -3.429 1.00 0.00 H new ATOM 0 HA TYR A 35 7.270 -8.208 -4.872 1.00 0.00 H new ATOM 0 HB2 TYR A 35 8.751 -6.536 -2.811 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.456 -7.578 -4.031 1.00 0.00 H new ATOM 0 HD1 TYR A 35 9.063 -6.940 -6.514 1.00 0.00 H new ATOM 0 HD2 TYR A 35 8.331 -4.254 -3.288 1.00 0.00 H new ATOM 0 HE1 TYR A 35 9.178 -5.043 -8.069 1.00 0.00 H new ATOM 0 HE2 TYR A 35 8.441 -2.356 -4.842 1.00 0.00 H new ATOM 0 HH TYR A 35 8.575 -2.811 -8.307 1.00 0.00 H new ATOM 547 N LYS A 36 7.036 -8.268 -1.575 1.00 0.00 N ATOM 548 CA LYS A 36 6.959 -9.157 -0.422 1.00 0.00 C ATOM 549 C LYS A 36 5.758 -8.810 0.453 1.00 0.00 C ATOM 550 O LYS A 36 5.010 -7.879 0.154 1.00 0.00 O ATOM 551 CB LYS A 36 8.245 -9.069 0.402 1.00 0.00 C ATOM 552 CG LYS A 36 8.378 -7.775 1.187 1.00 0.00 C ATOM 553 CD LYS A 36 9.742 -7.661 1.847 1.00 0.00 C ATOM 554 CE LYS A 36 9.687 -6.787 3.091 1.00 0.00 C ATOM 555 NZ LYS A 36 11.026 -6.645 3.728 1.00 0.00 N ATOM 0 H LYS A 36 6.905 -7.281 -1.355 1.00 0.00 H new ATOM 0 HA LYS A 36 6.838 -10.177 -0.788 1.00 0.00 H new ATOM 0 HB2 LYS A 36 8.281 -9.910 1.095 1.00 0.00 H new ATOM 0 HB3 LYS A 36 9.101 -9.169 -0.265 1.00 0.00 H new ATOM 0 HG2 LYS A 36 8.223 -6.927 0.521 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.599 -7.729 1.948 1.00 0.00 H new ATOM 0 HD2 LYS A 36 10.102 -8.654 2.114 1.00 0.00 H new ATOM 0 HD3 LYS A 36 10.457 -7.243 1.138 1.00 0.00 H new ATOM 0 HE2 LYS A 36 9.304 -5.801 2.826 1.00 0.00 H new ATOM 0 HE3 LYS A 36 8.988 -7.218 3.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 10.947 -6.043 4.572 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 11.380 -7.583 4.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 11.687 -6.210 3.053 1.00 0.00 H new ATOM 569 N GLN A 37 5.580 -9.564 1.532 1.00 0.00 N ATOM 570 CA GLN A 37 4.470 -9.335 2.450 1.00 0.00 C ATOM 571 C GLN A 37 4.979 -9.013 3.851 1.00 0.00 C ATOM 572 O GLN A 37 5.574 -9.861 4.516 1.00 0.00 O ATOM 573 CB GLN A 37 3.557 -10.561 2.495 1.00 0.00 C ATOM 574 CG GLN A 37 2.421 -10.437 3.497 1.00 0.00 C ATOM 575 CD GLN A 37 1.842 -11.781 3.893 1.00 0.00 C ATOM 576 OE1 GLN A 37 1.658 -12.662 3.053 1.00 0.00 O ATOM 577 NE2 GLN A 37 1.552 -11.945 5.179 1.00 0.00 N ATOM 0 H GLN A 37 6.190 -10.339 1.793 1.00 0.00 H new ATOM 0 HA GLN A 37 3.901 -8.480 2.085 1.00 0.00 H new ATOM 0 HB2 GLN A 37 3.138 -10.729 1.503 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.154 -11.439 2.742 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.782 -9.925 4.389 1.00 0.00 H new ATOM 0 HG3 GLN A 37 1.632 -9.817 3.071 1.00 0.00 H new ATOM 0 HE21 GLN A 37 1.721 -11.187 5.841 1.00 0.00 H new ATOM 0 HE22 GLN A 37 1.160 -12.829 5.505 1.00 0.00 H new ATOM 586 N ILE A 38 4.742 -7.782 4.293 1.00 0.00 N ATOM 587 CA ILE A 38 5.177 -7.349 5.615 1.00 0.00 C ATOM 588 C ILE A 38 4.409 -8.079 6.712 1.00 0.00 C ATOM 589 O ILE A 38 5.004 -8.709 7.586 1.00 0.00 O ATOM 590 CB ILE A 38 4.993 -5.831 5.798 1.00 0.00 C ATOM 591 CG1 ILE A 38 5.714 -5.070 4.684 1.00 0.00 C ATOM 592 CG2 ILE A 38 5.508 -5.396 7.163 1.00 0.00 C ATOM 593 CD1 ILE A 38 7.215 -5.011 4.865 1.00 0.00 C ATOM 0 H ILE A 38 4.251 -7.068 3.755 1.00 0.00 H new ATOM 0 HA ILE A 38 6.237 -7.591 5.694 1.00 0.00 H new ATOM 0 HB ILE A 38 3.929 -5.599 5.741 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.490 -5.543 3.728 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.322 -4.054 4.636 1.00 0.00 H new ATOM 0 HG21 ILE A 38 5.371 -4.321 7.278 1.00 0.00 H new ATOM 0 HG22 ILE A 38 4.954 -5.918 7.944 1.00 0.00 H new ATOM 0 HG23 ILE A 38 6.568 -5.638 7.246 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.660 -4.457 4.039 1.00 0.00 H new ATOM 0 HD12 ILE A 38 7.449 -4.511 5.805 1.00 0.00 H new ATOM 0 HD13 ILE A 38 7.619 -6.023 4.882 1.00 0.00 H new ATOM 605 N ASP A 39 3.085 -7.991 6.658 1.00 0.00 N ATOM 606 CA ASP A 39 2.234 -8.645 7.646 1.00 0.00 C ATOM 607 C ASP A 39 0.959 -9.176 6.998 1.00 0.00 C ATOM 608 O ASP A 39 0.758 -9.031 5.793 1.00 0.00 O ATOM 609 CB ASP A 39 1.882 -7.671 8.772 1.00 0.00 C ATOM 610 CG ASP A 39 3.056 -6.801 9.174 1.00 0.00 C ATOM 611 OD1 ASP A 39 4.105 -7.360 9.557 1.00 0.00 O ATOM 612 OD2 ASP A 39 2.927 -5.561 9.104 1.00 0.00 O ATOM 0 H ASP A 39 2.577 -7.473 5.941 1.00 0.00 H new ATOM 0 HA ASP A 39 2.785 -9.487 8.064 1.00 0.00 H new ATOM 0 HB2 ASP A 39 1.055 -7.036 8.454 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.536 -8.233 9.640 1.00 0.00 H new ATOM 617 N GLN A 40 0.103 -9.792 7.807 1.00 0.00 N ATOM 618 CA GLN A 40 -1.151 -10.347 7.312 1.00 0.00 C ATOM 619 C GLN A 40 -2.024 -9.256 6.700 1.00 0.00 C ATOM 620 O GLN A 40 -2.769 -9.503 5.753 1.00 0.00 O ATOM 621 CB GLN A 40 -1.906 -11.046 8.443 1.00 0.00 C ATOM 622 CG GLN A 40 -1.470 -12.485 8.667 1.00 0.00 C ATOM 623 CD GLN A 40 -0.026 -12.594 9.116 1.00 0.00 C ATOM 624 OE1 GLN A 40 0.269 -12.556 10.311 1.00 0.00 O ATOM 625 NE2 GLN A 40 0.883 -12.731 8.159 1.00 0.00 N ATOM 0 H GLN A 40 0.255 -9.919 8.808 1.00 0.00 H new ATOM 0 HA GLN A 40 -0.916 -11.077 6.537 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -1.763 -10.484 9.366 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -2.973 -11.029 8.221 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -2.115 -12.944 9.416 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -1.603 -13.049 7.744 1.00 0.00 H new ATOM 0 HE21 GLN A 40 0.594 -12.758 7.181 1.00 0.00 H new ATOM 0 HE22 GLN A 40 1.871 -12.810 8.401 1.00 0.00 H new ATOM 634 N ASN A 41 -1.927 -8.050 7.249 1.00 0.00 N ATOM 635 CA ASN A 41 -2.709 -6.921 6.757 1.00 0.00 C ATOM 636 C ASN A 41 -1.798 -5.818 6.226 1.00 0.00 C ATOM 637 O ASN A 41 -2.185 -4.651 6.174 1.00 0.00 O ATOM 638 CB ASN A 41 -3.601 -6.368 7.871 1.00 0.00 C ATOM 639 CG ASN A 41 -4.948 -7.062 7.931 1.00 0.00 C ATOM 640 OD1 ASN A 41 -5.202 -8.014 7.192 1.00 0.00 O ATOM 641 ND2 ASN A 41 -5.819 -6.587 8.813 1.00 0.00 N ATOM 0 H ASN A 41 -1.315 -7.829 8.034 1.00 0.00 H new ATOM 0 HA ASN A 41 -3.337 -7.275 5.939 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -3.094 -6.482 8.829 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.752 -5.300 7.715 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.742 -7.013 8.899 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -5.565 -5.796 9.405 1.00 0.00 H new ATOM 648 N TRP A 42 -0.588 -6.198 5.832 1.00 0.00 N ATOM 649 CA TRP A 42 0.378 -5.241 5.303 1.00 0.00 C ATOM 650 C TRP A 42 1.131 -5.829 4.115 1.00 0.00 C ATOM 651 O TRP A 42 1.224 -7.047 3.968 1.00 0.00 O ATOM 652 CB TRP A 42 1.366 -4.827 6.395 1.00 0.00 C ATOM 653 CG TRP A 42 0.770 -3.909 7.418 1.00 0.00 C ATOM 654 CD1 TRP A 42 0.186 -4.267 8.600 1.00 0.00 C ATOM 655 CD2 TRP A 42 0.697 -2.480 7.350 1.00 0.00 C ATOM 656 NE1 TRP A 42 -0.245 -3.148 9.270 1.00 0.00 N ATOM 657 CE2 TRP A 42 0.058 -2.039 8.525 1.00 0.00 C ATOM 658 CE3 TRP A 42 1.113 -1.531 6.412 1.00 0.00 C ATOM 659 CZ2 TRP A 42 -0.176 -0.691 8.783 1.00 0.00 C ATOM 660 CZ3 TRP A 42 0.880 -0.194 6.670 1.00 0.00 C ATOM 661 CH2 TRP A 42 0.241 0.217 7.848 1.00 0.00 C ATOM 0 H TRP A 42 -0.252 -7.160 5.869 1.00 0.00 H new ATOM 0 HA TRP A 42 -0.168 -4.361 4.964 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.741 -5.721 6.894 1.00 0.00 H new ATOM 0 HB3 TRP A 42 2.223 -4.337 5.933 1.00 0.00 H new ATOM 0 HD1 TRP A 42 0.079 -5.281 8.956 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -0.715 -3.144 10.175 1.00 0.00 H new ATOM 0 HE3 TRP A 42 1.608 -1.837 5.502 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -0.669 -0.373 9.690 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 1.196 0.548 5.951 1.00 0.00 H new ATOM 0 HH2 TRP A 42 0.075 1.270 8.021 1.00 0.00 H new ATOM 672 N TYR A 43 1.668 -4.955 3.270 1.00 0.00 N ATOM 673 CA TYR A 43 2.412 -5.388 2.093 1.00 0.00 C ATOM 674 C TYR A 43 3.549 -4.421 1.780 1.00 0.00 C ATOM 675 O TYR A 43 3.677 -3.372 2.412 1.00 0.00 O ATOM 676 CB TYR A 43 1.478 -5.502 0.887 1.00 0.00 C ATOM 677 CG TYR A 43 0.672 -6.781 0.864 1.00 0.00 C ATOM 678 CD1 TYR A 43 1.299 -8.021 0.842 1.00 0.00 C ATOM 679 CD2 TYR A 43 -0.718 -6.750 0.864 1.00 0.00 C ATOM 680 CE1 TYR A 43 0.566 -9.191 0.820 1.00 0.00 C ATOM 681 CE2 TYR A 43 -1.458 -7.916 0.844 1.00 0.00 C ATOM 682 CZ TYR A 43 -0.812 -9.134 0.821 1.00 0.00 C ATOM 683 OH TYR A 43 -1.545 -10.298 0.800 1.00 0.00 O ATOM 0 H TYR A 43 1.602 -3.943 3.378 1.00 0.00 H new ATOM 0 HA TYR A 43 2.841 -6.367 2.306 1.00 0.00 H new ATOM 0 HB2 TYR A 43 0.795 -4.652 0.885 1.00 0.00 H new ATOM 0 HB3 TYR A 43 2.069 -5.438 -0.027 1.00 0.00 H new ATOM 0 HD1 TYR A 43 2.378 -8.070 0.842 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -1.228 -5.798 0.880 1.00 0.00 H new ATOM 0 HE1 TYR A 43 1.069 -10.146 0.802 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -2.537 -7.874 0.846 1.00 0.00 H new ATOM 0 HH TYR A 43 -2.501 -10.083 0.805 1.00 0.00 H new ATOM 693 N GLU A 44 4.372 -4.781 0.801 1.00 0.00 N ATOM 694 CA GLU A 44 5.499 -3.945 0.404 1.00 0.00 C ATOM 695 C GLU A 44 5.678 -3.958 -1.112 1.00 0.00 C ATOM 696 O GLU A 44 5.820 -5.017 -1.722 1.00 0.00 O ATOM 697 CB GLU A 44 6.782 -4.425 1.085 1.00 0.00 C ATOM 698 CG GLU A 44 8.050 -3.886 0.442 1.00 0.00 C ATOM 699 CD GLU A 44 9.244 -3.937 1.375 1.00 0.00 C ATOM 700 OE1 GLU A 44 9.115 -3.480 2.530 1.00 0.00 O ATOM 701 OE2 GLU A 44 10.308 -4.433 0.949 1.00 0.00 O ATOM 0 H GLU A 44 4.280 -5.646 0.268 1.00 0.00 H new ATOM 0 HA GLU A 44 5.290 -2.923 0.719 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.761 -4.126 2.133 1.00 0.00 H new ATOM 0 HB3 GLU A 44 6.809 -5.514 1.064 1.00 0.00 H new ATOM 0 HG2 GLU A 44 8.271 -4.462 -0.456 1.00 0.00 H new ATOM 0 HG3 GLU A 44 7.884 -2.856 0.127 1.00 0.00 H new ATOM 708 N GLY A 45 5.671 -2.772 -1.713 1.00 0.00 N ATOM 709 CA GLY A 45 5.833 -2.668 -3.151 1.00 0.00 C ATOM 710 C GLY A 45 6.505 -1.375 -3.567 1.00 0.00 C ATOM 711 O GLY A 45 7.255 -0.781 -2.793 1.00 0.00 O ATOM 0 H GLY A 45 5.556 -1.881 -1.229 1.00 0.00 H new ATOM 0 HA2 GLY A 45 6.423 -3.512 -3.509 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.856 -2.736 -3.629 1.00 0.00 H new ATOM 715 N GLU A 46 6.237 -0.938 -4.794 1.00 0.00 N ATOM 716 CA GLU A 46 6.824 0.292 -5.311 1.00 0.00 C ATOM 717 C GLU A 46 5.788 1.109 -6.078 1.00 0.00 C ATOM 718 O GLU A 46 4.936 0.556 -6.774 1.00 0.00 O ATOM 719 CB GLU A 46 8.013 -0.027 -6.220 1.00 0.00 C ATOM 720 CG GLU A 46 8.661 1.205 -6.829 1.00 0.00 C ATOM 721 CD GLU A 46 9.837 0.864 -7.724 1.00 0.00 C ATOM 722 OE1 GLU A 46 9.648 0.085 -8.681 1.00 0.00 O ATOM 723 OE2 GLU A 46 10.946 1.377 -7.466 1.00 0.00 O ATOM 0 H GLU A 46 5.618 -1.417 -5.447 1.00 0.00 H new ATOM 0 HA GLU A 46 7.172 0.883 -4.463 1.00 0.00 H new ATOM 0 HB2 GLU A 46 8.761 -0.575 -5.647 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.680 -0.686 -7.022 1.00 0.00 H new ATOM 0 HG2 GLU A 46 7.917 1.754 -7.406 1.00 0.00 H new ATOM 0 HG3 GLU A 46 8.997 1.867 -6.030 1.00 0.00 H new ATOM 730 N HIS A 47 5.867 2.429 -5.945 1.00 0.00 N ATOM 731 CA HIS A 47 4.937 3.323 -6.625 1.00 0.00 C ATOM 732 C HIS A 47 5.576 4.686 -6.873 1.00 0.00 C ATOM 733 O HIS A 47 6.105 5.312 -5.954 1.00 0.00 O ATOM 734 CB HIS A 47 3.660 3.489 -5.799 1.00 0.00 C ATOM 735 CG HIS A 47 2.582 4.247 -6.510 1.00 0.00 C ATOM 736 ND1 HIS A 47 2.276 5.562 -6.229 1.00 0.00 N ATOM 737 CD2 HIS A 47 1.736 3.868 -7.496 1.00 0.00 C ATOM 738 CE1 HIS A 47 1.288 5.958 -7.011 1.00 0.00 C ATOM 739 NE2 HIS A 47 0.942 4.949 -7.790 1.00 0.00 N ATOM 0 H HIS A 47 6.565 2.903 -5.373 1.00 0.00 H new ATOM 0 HA HIS A 47 4.684 2.879 -7.588 1.00 0.00 H new ATOM 0 HB2 HIS A 47 3.282 2.503 -5.528 1.00 0.00 H new ATOM 0 HB3 HIS A 47 3.903 4.004 -4.869 1.00 0.00 H new ATOM 0 HD2 HIS A 47 1.693 2.896 -7.965 1.00 0.00 H new ATOM 0 HE1 HIS A 47 0.839 6.940 -7.013 1.00 0.00 H new ATOM 0 HE2 HIS A 47 0.205 4.969 -8.495 1.00 0.00 H new ATOM 748 N HIS A 48 5.525 5.140 -8.122 1.00 0.00 N ATOM 749 CA HIS A 48 6.099 6.429 -8.491 1.00 0.00 C ATOM 750 C HIS A 48 7.581 6.486 -8.132 1.00 0.00 C ATOM 751 O HIS A 48 8.104 7.542 -7.779 1.00 0.00 O ATOM 752 CB HIS A 48 5.349 7.564 -7.793 1.00 0.00 C ATOM 753 CG HIS A 48 5.366 8.852 -8.558 1.00 0.00 C ATOM 754 ND1 HIS A 48 5.331 10.089 -7.950 1.00 0.00 N ATOM 755 CD2 HIS A 48 5.418 9.090 -9.889 1.00 0.00 C ATOM 756 CE1 HIS A 48 5.357 11.032 -8.874 1.00 0.00 C ATOM 757 NE2 HIS A 48 5.411 10.453 -10.060 1.00 0.00 N ATOM 0 H HIS A 48 5.092 4.634 -8.895 1.00 0.00 H new ATOM 0 HA HIS A 48 5.999 6.548 -9.570 1.00 0.00 H new ATOM 0 HB2 HIS A 48 4.315 7.260 -7.632 1.00 0.00 H new ATOM 0 HB3 HIS A 48 5.790 7.729 -6.810 1.00 0.00 H new ATOM 0 HD2 HIS A 48 5.458 8.347 -10.671 1.00 0.00 H new ATOM 0 HE1 HIS A 48 5.337 12.096 -8.691 1.00 0.00 H new ATOM 0 HE2 HIS A 48 5.442 10.939 -10.956 1.00 0.00 H new ATOM 766 N GLY A 49 8.252 5.341 -8.224 1.00 0.00 N ATOM 767 CA GLY A 49 9.667 5.283 -7.904 1.00 0.00 C ATOM 768 C GLY A 49 9.927 5.344 -6.412 1.00 0.00 C ATOM 769 O GLY A 49 10.957 5.857 -5.976 1.00 0.00 O ATOM 0 H GLY A 49 7.841 4.454 -8.514 1.00 0.00 H new ATOM 0 HA2 GLY A 49 10.090 4.362 -8.306 1.00 0.00 H new ATOM 0 HA3 GLY A 49 10.181 6.110 -8.393 1.00 0.00 H new ATOM 773 N ARG A 50 8.991 4.819 -5.628 1.00 0.00 N ATOM 774 CA ARG A 50 9.123 4.819 -4.176 1.00 0.00 C ATOM 775 C ARG A 50 8.778 3.448 -3.600 1.00 0.00 C ATOM 776 O ARG A 50 7.692 2.920 -3.835 1.00 0.00 O ATOM 777 CB ARG A 50 8.217 5.886 -3.560 1.00 0.00 C ATOM 778 CG ARG A 50 8.699 6.388 -2.209 1.00 0.00 C ATOM 779 CD ARG A 50 7.601 7.134 -1.467 1.00 0.00 C ATOM 780 NE ARG A 50 8.138 8.002 -0.422 1.00 0.00 N ATOM 781 CZ ARG A 50 8.650 9.205 -0.657 1.00 0.00 C ATOM 782 NH1 ARG A 50 8.694 9.680 -1.894 1.00 0.00 N ATOM 783 NH2 ARG A 50 9.120 9.935 0.347 1.00 0.00 N ATOM 0 H ARG A 50 8.133 4.388 -5.974 1.00 0.00 H new ATOM 0 HA ARG A 50 10.160 5.048 -3.930 1.00 0.00 H new ATOM 0 HB2 ARG A 50 8.144 6.729 -4.247 1.00 0.00 H new ATOM 0 HB3 ARG A 50 7.212 5.478 -3.449 1.00 0.00 H new ATOM 0 HG2 ARG A 50 9.039 5.545 -1.607 1.00 0.00 H new ATOM 0 HG3 ARG A 50 9.557 7.046 -2.349 1.00 0.00 H new ATOM 0 HD2 ARG A 50 7.027 7.732 -2.175 1.00 0.00 H new ATOM 0 HD3 ARG A 50 6.911 6.416 -1.023 1.00 0.00 H new ATOM 0 HE ARG A 50 8.119 7.666 0.541 1.00 0.00 H new ATOM 0 HH11 ARG A 50 8.334 9.121 -2.668 1.00 0.00 H new ATOM 0 HH12 ARG A 50 9.088 10.604 -2.072 1.00 0.00 H new ATOM 0 HH21 ARG A 50 9.088 9.572 1.300 1.00 0.00 H new ATOM 0 HH22 ARG A 50 9.513 10.859 0.166 1.00 0.00 H new ATOM 797 N VAL A 51 9.712 2.878 -2.844 1.00 0.00 N ATOM 798 CA VAL A 51 9.507 1.570 -2.233 1.00 0.00 C ATOM 799 C VAL A 51 9.135 1.703 -0.761 1.00 0.00 C ATOM 800 O VAL A 51 9.850 2.335 0.016 1.00 0.00 O ATOM 801 CB VAL A 51 10.765 0.690 -2.356 1.00 0.00 C ATOM 802 CG1 VAL A 51 10.536 -0.663 -1.701 1.00 0.00 C ATOM 803 CG2 VAL A 51 11.158 0.525 -3.817 1.00 0.00 C ATOM 0 H VAL A 51 10.617 3.302 -2.640 1.00 0.00 H new ATOM 0 HA VAL A 51 8.686 1.095 -2.770 1.00 0.00 H new ATOM 0 HB VAL A 51 11.586 1.184 -1.836 1.00 0.00 H new ATOM 0 HG11 VAL A 51 11.435 -1.271 -1.798 1.00 0.00 H new ATOM 0 HG12 VAL A 51 10.305 -0.522 -0.645 1.00 0.00 H new ATOM 0 HG13 VAL A 51 9.703 -1.168 -2.190 1.00 0.00 H new ATOM 0 HG21 VAL A 51 12.049 -0.099 -3.886 1.00 0.00 H new ATOM 0 HG22 VAL A 51 10.341 0.053 -4.363 1.00 0.00 H new ATOM 0 HG23 VAL A 51 11.366 1.503 -4.250 1.00 0.00 H new ATOM 813 N GLY A 52 8.011 1.103 -0.383 1.00 0.00 N ATOM 814 CA GLY A 52 7.563 1.166 0.996 1.00 0.00 C ATOM 815 C GLY A 52 6.558 0.081 1.330 1.00 0.00 C ATOM 816 O GLY A 52 6.489 -0.941 0.648 1.00 0.00 O ATOM 0 H GLY A 52 7.402 0.574 -1.007 1.00 0.00 H new ATOM 0 HA2 GLY A 52 8.424 1.076 1.659 1.00 0.00 H new ATOM 0 HA3 GLY A 52 7.116 2.142 1.185 1.00 0.00 H new ATOM 820 N ILE A 53 5.777 0.304 2.382 1.00 0.00 N ATOM 821 CA ILE A 53 4.772 -0.663 2.804 1.00 0.00 C ATOM 822 C ILE A 53 3.392 -0.019 2.890 1.00 0.00 C ATOM 823 O ILE A 53 3.271 1.202 2.997 1.00 0.00 O ATOM 824 CB ILE A 53 5.123 -1.281 4.170 1.00 0.00 C ATOM 825 CG1 ILE A 53 4.914 -0.257 5.287 1.00 0.00 C ATOM 826 CG2 ILE A 53 6.558 -1.786 4.169 1.00 0.00 C ATOM 827 CD1 ILE A 53 4.966 -0.857 6.675 1.00 0.00 C ATOM 0 H ILE A 53 5.821 1.145 2.957 1.00 0.00 H new ATOM 0 HA ILE A 53 4.757 -1.451 2.051 1.00 0.00 H new ATOM 0 HB ILE A 53 4.460 -2.127 4.350 1.00 0.00 H new ATOM 0 HG12 ILE A 53 5.677 0.518 5.206 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.949 0.230 5.146 1.00 0.00 H new ATOM 0 HG21 ILE A 53 6.792 -2.220 5.141 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.676 -2.544 3.395 1.00 0.00 H new ATOM 0 HG23 ILE A 53 7.236 -0.956 3.970 1.00 0.00 H new ATOM 0 HD11 ILE A 53 4.810 -0.073 7.416 1.00 0.00 H new ATOM 0 HD12 ILE A 53 4.186 -1.611 6.775 1.00 0.00 H new ATOM 0 HD13 ILE A 53 5.940 -1.319 6.835 1.00 0.00 H new ATOM 839 N PHE A 54 2.354 -0.847 2.845 1.00 0.00 N ATOM 840 CA PHE A 54 0.982 -0.359 2.919 1.00 0.00 C ATOM 841 C PHE A 54 0.029 -1.476 3.333 1.00 0.00 C ATOM 842 O PHE A 54 0.275 -2.658 3.091 1.00 0.00 O ATOM 843 CB PHE A 54 0.551 0.221 1.571 1.00 0.00 C ATOM 844 CG PHE A 54 0.919 -0.645 0.400 1.00 0.00 C ATOM 845 CD1 PHE A 54 2.160 -0.526 -0.205 1.00 0.00 C ATOM 846 CD2 PHE A 54 0.024 -1.580 -0.095 1.00 0.00 C ATOM 847 CE1 PHE A 54 2.500 -1.322 -1.282 1.00 0.00 C ATOM 848 CE2 PHE A 54 0.358 -2.379 -1.172 1.00 0.00 C ATOM 849 CZ PHE A 54 1.599 -2.250 -1.766 1.00 0.00 C ATOM 0 H PHE A 54 2.437 -1.860 2.758 1.00 0.00 H new ATOM 0 HA PHE A 54 0.943 0.426 3.674 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -0.529 0.370 1.577 1.00 0.00 H new ATOM 0 HB3 PHE A 54 1.008 1.203 1.444 1.00 0.00 H new ATOM 0 HD1 PHE A 54 2.869 0.197 0.170 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -0.947 -1.686 0.367 1.00 0.00 H new ATOM 0 HE1 PHE A 54 3.470 -1.218 -1.745 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -0.350 -3.103 -1.549 1.00 0.00 H new ATOM 0 HZ PHE A 54 1.864 -2.874 -2.607 1.00 0.00 H new ATOM 859 N PRO A 55 -1.087 -1.095 3.973 1.00 0.00 N ATOM 860 CA PRO A 55 -2.100 -2.048 4.434 1.00 0.00 C ATOM 861 C PRO A 55 -2.864 -2.686 3.279 1.00 0.00 C ATOM 862 O PRO A 55 -3.166 -2.028 2.284 1.00 0.00 O ATOM 863 CB PRO A 55 -3.037 -1.186 5.284 1.00 0.00 C ATOM 864 CG PRO A 55 -2.875 0.193 4.745 1.00 0.00 C ATOM 865 CD PRO A 55 -1.444 0.297 4.295 1.00 0.00 C ATOM 0 HA PRO A 55 -1.657 -2.883 4.977 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -4.070 -1.524 5.202 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -2.769 -1.233 6.340 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -3.559 0.370 3.915 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -3.099 0.939 5.508 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -1.342 0.949 3.428 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -0.805 0.705 5.078 1.00 0.00 H new ATOM 873 N ARG A 56 -3.173 -3.971 3.418 1.00 0.00 N ATOM 874 CA ARG A 56 -3.901 -4.698 2.386 1.00 0.00 C ATOM 875 C ARG A 56 -5.357 -4.243 2.324 1.00 0.00 C ATOM 876 O ARG A 56 -5.991 -4.293 1.270 1.00 0.00 O ATOM 877 CB ARG A 56 -3.837 -6.204 2.650 1.00 0.00 C ATOM 878 CG ARG A 56 -4.782 -7.016 1.779 1.00 0.00 C ATOM 879 CD ARG A 56 -4.936 -8.436 2.299 1.00 0.00 C ATOM 880 NE ARG A 56 -6.073 -9.122 1.691 1.00 0.00 N ATOM 881 CZ ARG A 56 -7.340 -8.837 1.973 1.00 0.00 C ATOM 882 NH1 ARG A 56 -7.629 -7.885 2.849 1.00 0.00 N ATOM 883 NH2 ARG A 56 -8.320 -9.504 1.377 1.00 0.00 N ATOM 0 H ARG A 56 -2.930 -4.530 4.236 1.00 0.00 H new ATOM 0 HA ARG A 56 -3.430 -4.484 1.426 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -2.817 -6.550 2.485 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -4.071 -6.391 3.698 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -5.758 -6.531 1.748 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -4.406 -7.041 0.756 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -4.024 -8.997 2.096 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -5.063 -8.414 3.381 1.00 0.00 H new ATOM 0 HE ARG A 56 -5.884 -9.860 1.013 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -6.878 -7.369 3.308 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -8.602 -7.668 3.064 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -8.101 -10.236 0.702 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -9.292 -9.284 1.594 1.00 0.00 H new ATOM 897 N THR A 57 -5.881 -3.800 3.463 1.00 0.00 N ATOM 898 CA THR A 57 -7.261 -3.339 3.539 1.00 0.00 C ATOM 899 C THR A 57 -7.482 -2.114 2.658 1.00 0.00 C ATOM 900 O THR A 57 -8.619 -1.735 2.378 1.00 0.00 O ATOM 901 CB THR A 57 -7.659 -2.993 4.987 1.00 0.00 C ATOM 902 OG1 THR A 57 -6.579 -2.319 5.644 1.00 0.00 O ATOM 903 CG2 THR A 57 -8.026 -4.249 5.762 1.00 0.00 C ATOM 0 H THR A 57 -5.370 -3.751 4.345 1.00 0.00 H new ATOM 0 HA THR A 57 -7.887 -4.157 3.183 1.00 0.00 H new ATOM 0 HB THR A 57 -8.530 -2.338 4.955 1.00 0.00 H new ATOM 0 HG1 THR A 57 -6.840 -2.101 6.563 1.00 0.00 H new ATOM 0 HG21 THR A 57 -8.303 -3.980 6.781 1.00 0.00 H new ATOM 0 HG22 THR A 57 -8.867 -4.744 5.276 1.00 0.00 H new ATOM 0 HG23 THR A 57 -7.171 -4.925 5.785 1.00 0.00 H new ATOM 911 N TYR A 58 -6.387 -1.500 2.223 1.00 0.00 N ATOM 912 CA TYR A 58 -6.461 -0.317 1.374 1.00 0.00 C ATOM 913 C TYR A 58 -6.335 -0.695 -0.099 1.00 0.00 C ATOM 914 O TYR A 58 -6.726 0.069 -0.982 1.00 0.00 O ATOM 915 CB TYR A 58 -5.362 0.677 1.752 1.00 0.00 C ATOM 916 CG TYR A 58 -5.783 1.671 2.812 1.00 0.00 C ATOM 917 CD1 TYR A 58 -5.976 1.271 4.129 1.00 0.00 C ATOM 918 CD2 TYR A 58 -5.989 3.008 2.497 1.00 0.00 C ATOM 919 CE1 TYR A 58 -6.361 2.175 5.100 1.00 0.00 C ATOM 920 CE2 TYR A 58 -6.372 3.919 3.462 1.00 0.00 C ATOM 921 CZ TYR A 58 -6.557 3.497 4.762 1.00 0.00 C ATOM 922 OH TYR A 58 -6.941 4.401 5.726 1.00 0.00 O ATOM 0 H TYR A 58 -5.438 -1.802 2.444 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.434 0.150 1.529 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -4.492 0.126 2.108 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -5.052 1.220 0.859 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -5.822 0.236 4.398 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -5.847 3.341 1.480 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -6.508 1.848 6.119 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -6.526 4.955 3.200 1.00 0.00 H new ATOM 0 HH TYR A 58 -7.035 5.289 5.323 1.00 0.00 H new ATOM 932 N ILE A 59 -5.789 -1.878 -0.355 1.00 0.00 N ATOM 933 CA ILE A 59 -5.613 -2.359 -1.719 1.00 0.00 C ATOM 934 C ILE A 59 -6.345 -3.679 -1.936 1.00 0.00 C ATOM 935 O ILE A 59 -6.896 -4.255 -0.999 1.00 0.00 O ATOM 936 CB ILE A 59 -4.123 -2.549 -2.062 1.00 0.00 C ATOM 937 CG1 ILE A 59 -3.548 -3.738 -1.290 1.00 0.00 C ATOM 938 CG2 ILE A 59 -3.342 -1.281 -1.751 1.00 0.00 C ATOM 939 CD1 ILE A 59 -3.672 -5.054 -2.027 1.00 0.00 C ATOM 0 H ILE A 59 -5.461 -2.522 0.365 1.00 0.00 H new ATOM 0 HA ILE A 59 -6.035 -1.600 -2.377 1.00 0.00 H new ATOM 0 HB ILE A 59 -4.034 -2.755 -3.129 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -2.496 -3.548 -1.077 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -4.058 -3.819 -0.330 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -2.291 -1.431 -1.999 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -3.739 -0.455 -2.341 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -3.435 -1.047 -0.690 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -3.244 -5.852 -1.421 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -4.724 -5.267 -2.217 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -3.138 -4.992 -2.975 1.00 0.00 H new ATOM 951 N GLU A 60 -6.344 -4.153 -3.178 1.00 0.00 N ATOM 952 CA GLU A 60 -7.008 -5.406 -3.517 1.00 0.00 C ATOM 953 C GLU A 60 -6.228 -6.164 -4.587 1.00 0.00 C ATOM 954 O GLU A 60 -6.119 -5.712 -5.728 1.00 0.00 O ATOM 955 CB GLU A 60 -8.434 -5.139 -4.003 1.00 0.00 C ATOM 956 CG GLU A 60 -8.499 -4.548 -5.401 1.00 0.00 C ATOM 957 CD GLU A 60 -9.842 -3.910 -5.704 1.00 0.00 C ATOM 958 OE1 GLU A 60 -10.839 -4.297 -5.059 1.00 0.00 O ATOM 959 OE2 GLU A 60 -9.895 -3.026 -6.584 1.00 0.00 O ATOM 0 H GLU A 60 -5.891 -3.689 -3.965 1.00 0.00 H new ATOM 0 HA GLU A 60 -7.048 -6.020 -2.617 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -8.996 -6.073 -3.986 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -8.925 -4.459 -3.307 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -7.713 -3.801 -5.512 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -8.300 -5.332 -6.132 1.00 0.00 H new ATOM 966 N LEU A 61 -5.686 -7.317 -4.211 1.00 0.00 N ATOM 967 CA LEU A 61 -4.914 -8.138 -5.138 1.00 0.00 C ATOM 968 C LEU A 61 -5.705 -8.409 -6.413 1.00 0.00 C ATOM 969 O LEU A 61 -6.819 -8.933 -6.367 1.00 0.00 O ATOM 970 CB LEU A 61 -4.524 -9.460 -4.475 1.00 0.00 C ATOM 971 CG LEU A 61 -3.208 -9.459 -3.697 1.00 0.00 C ATOM 972 CD1 LEU A 61 -3.080 -10.723 -2.862 1.00 0.00 C ATOM 973 CD2 LEU A 61 -2.027 -9.323 -4.647 1.00 0.00 C ATOM 0 H LEU A 61 -5.767 -7.705 -3.271 1.00 0.00 H new ATOM 0 HA LEU A 61 -4.009 -7.591 -5.403 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -5.324 -9.752 -3.795 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -4.466 -10.227 -5.247 1.00 0.00 H new ATOM 0 HG LEU A 61 -3.207 -8.602 -3.023 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -2.137 -10.704 -2.316 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -3.908 -10.778 -2.155 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -3.103 -11.595 -3.516 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -1.099 -9.324 -4.076 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -2.024 -10.159 -5.346 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -2.111 -8.388 -5.201 1.00 0.00 H new ATOM 985 N LEU A 62 -5.122 -8.050 -7.552 1.00 0.00 N ATOM 986 CA LEU A 62 -5.771 -8.257 -8.842 1.00 0.00 C ATOM 987 C LEU A 62 -5.614 -9.701 -9.306 1.00 0.00 C ATOM 988 O LEU A 62 -4.617 -10.057 -9.935 1.00 0.00 O ATOM 989 CB LEU A 62 -5.186 -7.307 -9.888 1.00 0.00 C ATOM 990 CG LEU A 62 -5.491 -5.821 -9.691 1.00 0.00 C ATOM 991 CD1 LEU A 62 -4.641 -4.973 -10.625 1.00 0.00 C ATOM 992 CD2 LEU A 62 -6.970 -5.546 -9.915 1.00 0.00 C ATOM 0 H LEU A 62 -4.201 -7.614 -7.608 1.00 0.00 H new ATOM 0 HA LEU A 62 -6.834 -8.047 -8.723 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -4.104 -7.436 -9.902 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -5.556 -7.606 -10.869 1.00 0.00 H new ATOM 0 HG LEU A 62 -5.244 -5.552 -8.664 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -4.872 -3.919 -10.471 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -3.586 -5.148 -10.416 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -4.856 -5.244 -11.659 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -7.169 -4.484 -9.771 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -7.243 -5.831 -10.931 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -7.559 -6.125 -9.204 1.00 0.00 H new