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+ 168:sc= 0 (180deg=-0.0767) USER MOD Single : A 19 GLN : amide:sc= -0.06 X(o=-0.06,f=-0.32) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 156:sc= -0.0681 (180deg=-0.435) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot -150:sc= 0.308 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= 0.0103 K(o=0.01,f=-0.69) USER MOD Single : A 40 GLN : amide:sc= -0.169 K(o=-0.17,f=-2!) USER MOD Single : A 41 ASN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 43 TYR OH : rot 180:sc= -0.0621 USER MOD Single : A 47 HIS : no HD1:sc= -0.233 X(o=-0.23,f=-0.19) USER MOD Single : A 48 HIS : no HD1:sc= -0.0523 X(o=-0.052,f=-0.0094) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0.0694 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 6.844 -8.569 -8.569 1.00 0.00 N ATOM 60 CA GLY A 7 5.799 -8.200 -7.633 1.00 0.00 C ATOM 61 C GLY A 7 4.415 -8.562 -8.135 1.00 0.00 C ATOM 62 O GLY A 7 4.237 -8.869 -9.314 1.00 0.00 O ATOM 0 HA2 GLY A 7 5.978 -8.697 -6.680 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.845 -7.127 -7.447 1.00 0.00 H new ATOM 66 N ARG A 8 3.435 -8.529 -7.239 1.00 0.00 N ATOM 67 CA ARG A 8 2.061 -8.860 -7.598 1.00 0.00 C ATOM 68 C ARG A 8 1.236 -7.595 -7.816 1.00 0.00 C ATOM 69 O ARG A 8 1.412 -6.584 -7.135 1.00 0.00 O ATOM 70 CB ARG A 8 1.419 -9.717 -6.505 1.00 0.00 C ATOM 71 CG ARG A 8 1.724 -11.201 -6.637 1.00 0.00 C ATOM 72 CD ARG A 8 1.450 -11.943 -5.339 1.00 0.00 C ATOM 73 NE ARG A 8 2.578 -11.864 -4.415 1.00 0.00 N ATOM 74 CZ ARG A 8 3.661 -12.627 -4.510 1.00 0.00 C ATOM 75 NH1 ARG A 8 3.762 -13.522 -5.483 1.00 0.00 N ATOM 76 NH2 ARG A 8 4.646 -12.495 -3.630 1.00 0.00 N ATOM 0 H ARG A 8 3.566 -8.277 -6.259 1.00 0.00 H new ATOM 0 HA ARG A 8 2.081 -9.425 -8.530 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.765 -9.369 -5.532 1.00 0.00 H new ATOM 0 HB3 ARG A 8 0.339 -9.573 -6.530 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.119 -11.628 -7.436 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.768 -11.335 -6.921 1.00 0.00 H new ATOM 0 HD2 ARG A 8 0.562 -11.526 -4.864 1.00 0.00 H new ATOM 0 HD3 ARG A 8 1.233 -12.989 -5.558 1.00 0.00 H new ATOM 0 HE ARG A 8 2.532 -11.186 -3.655 1.00 0.00 H new ATOM 0 HH11 ARG A 8 3.007 -13.626 -6.161 1.00 0.00 H new ATOM 0 HH12 ARG A 8 4.595 -14.107 -5.554 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.571 -11.807 -2.880 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.477 -13.081 -3.703 1.00 0.00 H new ATOM 90 N PRO A 9 0.315 -7.649 -8.790 1.00 0.00 N ATOM 91 CA PRO A 9 -0.554 -6.517 -9.121 1.00 0.00 C ATOM 92 C PRO A 9 -1.582 -6.237 -8.030 1.00 0.00 C ATOM 93 O PRO A 9 -2.305 -7.135 -7.600 1.00 0.00 O ATOM 94 CB PRO A 9 -1.250 -6.968 -10.408 1.00 0.00 C ATOM 95 CG PRO A 9 -1.223 -8.456 -10.351 1.00 0.00 C ATOM 96 CD PRO A 9 0.052 -8.821 -9.642 1.00 0.00 C ATOM 0 HA PRO A 9 0.008 -5.589 -9.227 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.272 -6.592 -10.458 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.730 -6.596 -11.291 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.091 -8.842 -9.816 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.249 -8.885 -11.353 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -0.063 -9.730 -9.051 1.00 0.00 H new ATOM 0 HD3 PRO A 9 0.866 -8.998 -10.345 1.00 0.00 H new ATOM 104 N ALA A 10 -1.643 -4.985 -7.588 1.00 0.00 N ATOM 105 CA ALA A 10 -2.584 -4.586 -6.549 1.00 0.00 C ATOM 106 C ALA A 10 -3.161 -3.203 -6.832 1.00 0.00 C ATOM 107 O ALA A 10 -2.477 -2.334 -7.372 1.00 0.00 O ATOM 108 CB ALA A 10 -1.907 -4.610 -5.186 1.00 0.00 C ATOM 0 H ALA A 10 -1.051 -4.229 -7.934 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.408 -5.300 -6.546 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.621 -4.310 -4.420 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.550 -5.618 -4.975 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.064 -3.919 -5.186 1.00 0.00 H new ATOM 114 N ARG A 11 -4.423 -3.007 -6.464 1.00 0.00 N ATOM 115 CA ARG A 11 -5.092 -1.730 -6.680 1.00 0.00 C ATOM 116 C ARG A 11 -5.483 -1.089 -5.351 1.00 0.00 C ATOM 117 O ARG A 11 -5.944 -1.769 -4.435 1.00 0.00 O ATOM 118 CB ARG A 11 -6.334 -1.922 -7.551 1.00 0.00 C ATOM 119 CG ARG A 11 -7.096 -0.634 -7.817 1.00 0.00 C ATOM 120 CD ARG A 11 -8.176 -0.833 -8.869 1.00 0.00 C ATOM 121 NE ARG A 11 -7.614 -1.176 -10.173 1.00 0.00 N ATOM 122 CZ ARG A 11 -8.317 -1.173 -11.300 1.00 0.00 C ATOM 123 NH1 ARG A 11 -9.602 -0.846 -11.283 1.00 0.00 N ATOM 124 NH2 ARG A 11 -7.734 -1.497 -12.447 1.00 0.00 N ATOM 0 H ARG A 11 -5.002 -3.716 -6.015 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.396 -1.066 -7.193 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.035 -2.361 -8.503 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.001 -2.635 -7.066 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.549 -0.280 -6.891 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.402 0.139 -8.148 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.854 -1.624 -8.547 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -8.768 0.078 -8.958 1.00 0.00 H new ATOM 0 HE ARG A 11 -6.628 -1.432 -10.221 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.053 -0.596 -10.403 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -10.139 -0.845 -12.150 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -6.746 -1.749 -12.464 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -8.274 -1.495 -13.312 1.00 0.00 H new ATOM 138 N ALA A 12 -5.293 0.223 -5.255 1.00 0.00 N ATOM 139 CA ALA A 12 -5.628 0.955 -4.040 1.00 0.00 C ATOM 140 C ALA A 12 -7.118 1.273 -3.982 1.00 0.00 C ATOM 141 O ALA A 12 -7.621 2.086 -4.758 1.00 0.00 O ATOM 142 CB ALA A 12 -4.809 2.235 -3.953 1.00 0.00 C ATOM 0 H ALA A 12 -4.909 0.800 -6.003 1.00 0.00 H new ATOM 0 HA ALA A 12 -5.386 0.322 -3.186 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -5.069 2.772 -3.041 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.748 1.988 -3.938 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.023 2.863 -4.818 1.00 0.00 H new ATOM 148 N LYS A 13 -7.821 0.626 -3.059 1.00 0.00 N ATOM 149 CA LYS A 13 -9.254 0.840 -2.899 1.00 0.00 C ATOM 150 C LYS A 13 -9.538 2.228 -2.335 1.00 0.00 C ATOM 151 O LYS A 13 -10.546 2.851 -2.670 1.00 0.00 O ATOM 152 CB LYS A 13 -9.850 -0.228 -1.978 1.00 0.00 C ATOM 153 CG LYS A 13 -10.120 -1.550 -2.675 1.00 0.00 C ATOM 154 CD LYS A 13 -11.517 -1.592 -3.272 1.00 0.00 C ATOM 155 CE LYS A 13 -12.573 -1.819 -2.201 1.00 0.00 C ATOM 156 NZ LYS A 13 -12.724 -3.262 -1.868 1.00 0.00 N ATOM 0 H LYS A 13 -7.421 -0.052 -2.410 1.00 0.00 H new ATOM 0 HA LYS A 13 -9.719 0.765 -3.882 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.168 -0.399 -1.145 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.782 0.147 -1.556 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.382 -1.704 -3.462 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.003 -2.368 -1.964 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -11.720 -0.656 -3.792 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -11.573 -2.388 -4.014 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -12.303 -1.265 -1.302 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -13.529 -1.424 -2.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -13.453 -3.375 -1.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -13.006 -3.787 -2.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -11.819 -3.634 -1.516 1.00 0.00 H new ATOM 170 N PHE A 14 -8.643 2.708 -1.477 1.00 0.00 N ATOM 171 CA PHE A 14 -8.798 4.023 -0.867 1.00 0.00 C ATOM 172 C PHE A 14 -7.515 4.839 -1.001 1.00 0.00 C ATOM 173 O PHE A 14 -6.442 4.291 -1.256 1.00 0.00 O ATOM 174 CB PHE A 14 -9.174 3.883 0.609 1.00 0.00 C ATOM 175 CG PHE A 14 -10.302 2.921 0.851 1.00 0.00 C ATOM 176 CD1 PHE A 14 -10.102 1.555 0.734 1.00 0.00 C ATOM 177 CD2 PHE A 14 -11.562 3.383 1.195 1.00 0.00 C ATOM 178 CE1 PHE A 14 -11.138 0.667 0.957 1.00 0.00 C ATOM 179 CE2 PHE A 14 -12.602 2.499 1.419 1.00 0.00 C ATOM 180 CZ PHE A 14 -12.389 1.140 1.299 1.00 0.00 C ATOM 0 H PHE A 14 -7.803 2.206 -1.189 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.598 4.547 -1.390 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -8.299 3.553 1.169 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -9.452 4.862 1.000 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -9.126 1.180 0.466 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -11.734 4.445 1.289 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -10.969 -0.396 0.864 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -13.580 2.871 1.687 1.00 0.00 H new ATOM 0 HZ PHE A 14 -13.200 0.448 1.472 1.00 0.00 H new ATOM 190 N ASP A 15 -7.635 6.150 -0.828 1.00 0.00 N ATOM 191 CA ASP A 15 -6.486 7.043 -0.929 1.00 0.00 C ATOM 192 C ASP A 15 -5.613 6.949 0.319 1.00 0.00 C ATOM 193 O ASP A 15 -5.888 7.595 1.331 1.00 0.00 O ATOM 194 CB ASP A 15 -6.950 8.486 -1.135 1.00 0.00 C ATOM 195 CG ASP A 15 -8.094 8.862 -0.215 1.00 0.00 C ATOM 196 OD1 ASP A 15 -7.833 9.146 0.973 1.00 0.00 O ATOM 197 OD2 ASP A 15 -9.252 8.874 -0.683 1.00 0.00 O ATOM 0 H ASP A 15 -8.516 6.619 -0.617 1.00 0.00 H new ATOM 0 HA ASP A 15 -5.892 6.735 -1.790 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -6.112 9.162 -0.964 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -7.261 8.620 -2.171 1.00 0.00 H new ATOM 202 N PHE A 16 -4.562 6.139 0.241 1.00 0.00 N ATOM 203 CA PHE A 16 -3.651 5.959 1.365 1.00 0.00 C ATOM 204 C PHE A 16 -2.575 7.041 1.371 1.00 0.00 C ATOM 205 O PHE A 16 -2.053 7.421 0.323 1.00 0.00 O ATOM 206 CB PHE A 16 -2.999 4.576 1.303 1.00 0.00 C ATOM 207 CG PHE A 16 -2.046 4.312 2.434 1.00 0.00 C ATOM 208 CD1 PHE A 16 -0.728 4.732 2.358 1.00 0.00 C ATOM 209 CD2 PHE A 16 -2.468 3.644 3.572 1.00 0.00 C ATOM 210 CE1 PHE A 16 0.151 4.490 3.397 1.00 0.00 C ATOM 211 CE2 PHE A 16 -1.594 3.399 4.614 1.00 0.00 C ATOM 212 CZ PHE A 16 -0.282 3.823 4.526 1.00 0.00 C ATOM 0 H PHE A 16 -4.320 5.597 -0.589 1.00 0.00 H new ATOM 0 HA PHE A 16 -4.228 6.040 2.286 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -3.779 3.815 1.310 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.465 4.477 0.358 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -0.384 5.254 1.478 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -3.493 3.311 3.646 1.00 0.00 H new ATOM 0 HE1 PHE A 16 1.176 4.822 3.326 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -1.936 2.877 5.496 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.404 3.633 5.339 1.00 0.00 H new ATOM 222 N LYS A 17 -2.248 7.534 2.561 1.00 0.00 N ATOM 223 CA LYS A 17 -1.234 8.572 2.707 1.00 0.00 C ATOM 224 C LYS A 17 -0.049 8.064 3.521 1.00 0.00 C ATOM 225 O LYS A 17 -0.202 7.666 4.676 1.00 0.00 O ATOM 226 CB LYS A 17 -1.834 9.810 3.378 1.00 0.00 C ATOM 227 CG LYS A 17 -2.479 10.779 2.401 1.00 0.00 C ATOM 228 CD LYS A 17 -3.826 10.270 1.919 1.00 0.00 C ATOM 229 CE LYS A 17 -4.903 10.452 2.977 1.00 0.00 C ATOM 230 NZ LYS A 17 -5.313 11.877 3.112 1.00 0.00 N ATOM 0 H LYS A 17 -2.671 7.231 3.439 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.880 8.841 1.712 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.579 9.492 4.107 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.050 10.330 3.929 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.606 11.750 2.880 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -1.819 10.929 1.547 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -4.113 10.801 1.011 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -3.745 9.215 1.659 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.772 9.847 2.718 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.535 10.088 3.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.178 11.936 3.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -4.553 12.415 3.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.495 12.277 2.169 1.00 0.00 H new ATOM 244 N ALA A 18 1.133 8.081 2.913 1.00 0.00 N ATOM 245 CA ALA A 18 2.344 7.626 3.583 1.00 0.00 C ATOM 246 C ALA A 18 2.902 8.706 4.503 1.00 0.00 C ATOM 247 O ALA A 18 3.374 9.744 4.041 1.00 0.00 O ATOM 248 CB ALA A 18 3.390 7.211 2.559 1.00 0.00 C ATOM 0 H ALA A 18 1.277 8.405 1.957 1.00 0.00 H new ATOM 0 HA ALA A 18 2.087 6.761 4.195 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.289 6.873 3.074 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.997 6.400 1.946 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.634 8.062 1.923 1.00 0.00 H new ATOM 254 N GLN A 19 2.843 8.455 5.807 1.00 0.00 N ATOM 255 CA GLN A 19 3.341 9.408 6.792 1.00 0.00 C ATOM 256 C GLN A 19 4.844 9.614 6.637 1.00 0.00 C ATOM 257 O GLN A 19 5.349 10.727 6.792 1.00 0.00 O ATOM 258 CB GLN A 19 3.024 8.924 8.208 1.00 0.00 C ATOM 259 CG GLN A 19 1.544 8.977 8.551 1.00 0.00 C ATOM 260 CD GLN A 19 1.020 10.395 8.660 1.00 0.00 C ATOM 261 OE1 GLN A 19 0.623 11.001 7.665 1.00 0.00 O ATOM 262 NE2 GLN A 19 1.017 10.933 9.874 1.00 0.00 N ATOM 0 H GLN A 19 2.455 7.600 6.206 1.00 0.00 H new ATOM 0 HA GLN A 19 2.842 10.362 6.622 1.00 0.00 H new ATOM 0 HB2 GLN A 19 3.378 7.899 8.321 1.00 0.00 H new ATOM 0 HB3 GLN A 19 3.577 9.533 8.924 1.00 0.00 H new ATOM 0 HG2 GLN A 19 0.979 8.443 7.787 1.00 0.00 H new ATOM 0 HG3 GLN A 19 1.375 8.458 9.494 1.00 0.00 H new ATOM 0 HE21 GLN A 19 1.355 10.394 10.671 1.00 0.00 H new ATOM 0 HE22 GLN A 19 0.676 11.885 10.009 1.00 0.00 H new ATOM 271 N THR A 20 5.557 8.535 6.331 1.00 0.00 N ATOM 272 CA THR A 20 7.002 8.597 6.157 1.00 0.00 C ATOM 273 C THR A 20 7.473 7.597 5.107 1.00 0.00 C ATOM 274 O THR A 20 6.664 6.905 4.487 1.00 0.00 O ATOM 275 CB THR A 20 7.740 8.319 7.480 1.00 0.00 C ATOM 276 OG1 THR A 20 7.246 7.113 8.073 1.00 0.00 O ATOM 277 CG2 THR A 20 7.563 9.477 8.451 1.00 0.00 C ATOM 0 H THR A 20 5.156 7.606 6.198 1.00 0.00 H new ATOM 0 HA THR A 20 7.236 9.608 5.824 1.00 0.00 H new ATOM 0 HB THR A 20 8.802 8.207 7.262 1.00 0.00 H new ATOM 0 HG1 THR A 20 7.722 6.943 8.913 1.00 0.00 H new ATOM 0 HG21 THR A 20 8.093 9.259 9.378 1.00 0.00 H new ATOM 0 HG22 THR A 20 7.967 10.388 8.009 1.00 0.00 H new ATOM 0 HG23 THR A 20 6.503 9.615 8.663 1.00 0.00 H new ATOM 285 N LEU A 21 8.785 7.525 4.912 1.00 0.00 N ATOM 286 CA LEU A 21 9.364 6.608 3.936 1.00 0.00 C ATOM 287 C LEU A 21 8.934 5.172 4.216 1.00 0.00 C ATOM 288 O LEU A 21 8.644 4.408 3.295 1.00 0.00 O ATOM 289 CB LEU A 21 10.891 6.708 3.956 1.00 0.00 C ATOM 290 CG LEU A 21 11.614 5.746 4.900 1.00 0.00 C ATOM 291 CD1 LEU A 21 11.641 4.343 4.315 1.00 0.00 C ATOM 292 CD2 LEU A 21 13.027 6.236 5.181 1.00 0.00 C ATOM 0 H LEU A 21 9.468 8.090 5.416 1.00 0.00 H new ATOM 0 HA LEU A 21 9.000 6.891 2.948 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.260 6.538 2.944 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.165 7.727 4.228 1.00 0.00 H new ATOM 0 HG LEU A 21 11.068 5.714 5.843 1.00 0.00 H new ATOM 0 HD11 LEU A 21 12.159 3.673 5.001 1.00 0.00 H new ATOM 0 HD12 LEU A 21 10.620 3.991 4.166 1.00 0.00 H new ATOM 0 HD13 LEU A 21 12.163 4.358 3.358 1.00 0.00 H new ATOM 0 HD21 LEU A 21 13.527 5.539 5.854 1.00 0.00 H new ATOM 0 HD22 LEU A 21 13.583 6.299 4.246 1.00 0.00 H new ATOM 0 HD23 LEU A 21 12.985 7.222 5.645 1.00 0.00 H new ATOM 304 N LYS A 22 8.891 4.811 5.494 1.00 0.00 N ATOM 305 CA LYS A 22 8.493 3.467 5.897 1.00 0.00 C ATOM 306 C LYS A 22 7.221 3.037 5.172 1.00 0.00 C ATOM 307 O LYS A 22 7.097 1.888 4.749 1.00 0.00 O ATOM 308 CB LYS A 22 8.273 3.411 7.411 1.00 0.00 C ATOM 309 CG LYS A 22 8.153 1.998 7.956 1.00 0.00 C ATOM 310 CD LYS A 22 8.392 1.957 9.456 1.00 0.00 C ATOM 311 CE LYS A 22 8.889 0.591 9.903 1.00 0.00 C ATOM 312 NZ LYS A 22 7.764 -0.331 10.222 1.00 0.00 N ATOM 0 H LYS A 22 9.127 5.431 6.269 1.00 0.00 H new ATOM 0 HA LYS A 22 9.295 2.780 5.627 1.00 0.00 H new ATOM 0 HB2 LYS A 22 9.102 3.914 7.909 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.368 3.965 7.659 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.161 1.604 7.734 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.873 1.351 7.454 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.122 2.719 9.730 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.467 2.198 9.980 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.505 0.154 9.117 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.525 0.705 10.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 8.144 -1.251 10.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.190 0.074 10.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 7.171 -0.460 9.377 1.00 0.00 H new ATOM 326 N GLU A 23 6.281 3.966 5.033 1.00 0.00 N ATOM 327 CA GLU A 23 5.020 3.681 4.358 1.00 0.00 C ATOM 328 C GLU A 23 5.059 4.156 2.908 1.00 0.00 C ATOM 329 O GLU A 23 5.971 4.879 2.504 1.00 0.00 O ATOM 330 CB GLU A 23 3.859 4.351 5.095 1.00 0.00 C ATOM 331 CG GLU A 23 3.261 3.493 6.197 1.00 0.00 C ATOM 332 CD GLU A 23 2.356 4.281 7.124 1.00 0.00 C ATOM 333 OE1 GLU A 23 2.711 5.428 7.468 1.00 0.00 O ATOM 334 OE2 GLU A 23 1.291 3.750 7.505 1.00 0.00 O ATOM 0 H GLU A 23 6.368 4.922 5.378 1.00 0.00 H new ATOM 0 HA GLU A 23 4.870 2.601 4.364 1.00 0.00 H new ATOM 0 HB2 GLU A 23 4.207 5.290 5.526 1.00 0.00 H new ATOM 0 HB3 GLU A 23 3.079 4.600 4.376 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.694 2.677 5.749 1.00 0.00 H new ATOM 0 HG3 GLU A 23 4.065 3.042 6.778 1.00 0.00 H new ATOM 341 N LEU A 24 4.064 3.745 2.131 1.00 0.00 N ATOM 342 CA LEU A 24 3.983 4.128 0.725 1.00 0.00 C ATOM 343 C LEU A 24 2.585 4.629 0.376 1.00 0.00 C ATOM 344 O LEU A 24 1.576 4.007 0.708 1.00 0.00 O ATOM 345 CB LEU A 24 4.350 2.941 -0.169 1.00 0.00 C ATOM 346 CG LEU A 24 4.402 3.223 -1.671 1.00 0.00 C ATOM 347 CD1 LEU A 24 5.744 3.827 -2.054 1.00 0.00 C ATOM 348 CD2 LEU A 24 4.142 1.950 -2.462 1.00 0.00 C ATOM 0 H LEU A 24 3.302 3.147 2.450 1.00 0.00 H new ATOM 0 HA LEU A 24 4.692 4.938 0.553 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.324 2.564 0.144 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.628 2.143 0.006 1.00 0.00 H new ATOM 0 HG LEU A 24 3.620 3.943 -1.914 1.00 0.00 H new ATOM 0 HD11 LEU A 24 5.763 4.021 -3.126 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.890 4.762 -1.513 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.543 3.131 -1.797 1.00 0.00 H new ATOM 0 HD21 LEU A 24 4.183 2.170 -3.529 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.900 1.207 -2.215 1.00 0.00 H new ATOM 0 HD23 LEU A 24 3.156 1.560 -2.209 1.00 0.00 H new ATOM 360 N PRO A 25 2.523 5.779 -0.310 1.00 0.00 N ATOM 361 CA PRO A 25 1.254 6.387 -0.722 1.00 0.00 C ATOM 362 C PRO A 25 0.553 5.585 -1.812 1.00 0.00 C ATOM 363 O PRO A 25 1.201 4.998 -2.679 1.00 0.00 O ATOM 364 CB PRO A 25 1.675 7.759 -1.255 1.00 0.00 C ATOM 365 CG PRO A 25 3.091 7.581 -1.684 1.00 0.00 C ATOM 366 CD PRO A 25 3.686 6.574 -0.739 1.00 0.00 C ATOM 0 HA PRO A 25 0.539 6.434 0.100 1.00 0.00 H new ATOM 0 HB2 PRO A 25 1.045 8.070 -2.088 1.00 0.00 H new ATOM 0 HB3 PRO A 25 1.588 8.526 -0.486 1.00 0.00 H new ATOM 0 HG2 PRO A 25 3.145 7.229 -2.714 1.00 0.00 H new ATOM 0 HG3 PRO A 25 3.634 8.525 -1.641 1.00 0.00 H new ATOM 0 HD2 PRO A 25 4.436 5.955 -1.232 1.00 0.00 H new ATOM 0 HD3 PRO A 25 4.176 7.057 0.106 1.00 0.00 H new ATOM 374 N LEU A 26 -0.775 5.563 -1.763 1.00 0.00 N ATOM 375 CA LEU A 26 -1.565 4.832 -2.747 1.00 0.00 C ATOM 376 C LEU A 26 -2.852 5.582 -3.078 1.00 0.00 C ATOM 377 O LEU A 26 -3.794 5.594 -2.286 1.00 0.00 O ATOM 378 CB LEU A 26 -1.896 3.432 -2.227 1.00 0.00 C ATOM 379 CG LEU A 26 -0.705 2.583 -1.781 1.00 0.00 C ATOM 380 CD1 LEU A 26 -1.181 1.346 -1.036 1.00 0.00 C ATOM 381 CD2 LEU A 26 0.149 2.192 -2.978 1.00 0.00 C ATOM 0 H LEU A 26 -1.327 6.043 -1.052 1.00 0.00 H new ATOM 0 HA LEU A 26 -0.973 4.743 -3.658 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.581 3.531 -1.385 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.429 2.892 -3.010 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.093 3.177 -1.102 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.320 0.754 -0.726 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -1.749 1.647 -0.156 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.815 0.749 -1.691 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.992 1.588 -2.642 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.452 1.616 -3.681 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.520 3.091 -3.470 1.00 0.00 H new ATOM 393 N GLN A 27 -2.883 6.204 -4.252 1.00 0.00 N ATOM 394 CA GLN A 27 -4.055 6.955 -4.687 1.00 0.00 C ATOM 395 C GLN A 27 -5.176 6.013 -5.115 1.00 0.00 C ATOM 396 O GLN A 27 -4.930 4.975 -5.729 1.00 0.00 O ATOM 397 CB GLN A 27 -3.689 7.889 -5.841 1.00 0.00 C ATOM 398 CG GLN A 27 -4.544 9.144 -5.902 1.00 0.00 C ATOM 399 CD GLN A 27 -4.378 9.901 -7.206 1.00 0.00 C ATOM 400 OE1 GLN A 27 -3.571 10.825 -7.302 1.00 0.00 O ATOM 401 NE2 GLN A 27 -5.143 9.510 -8.218 1.00 0.00 N ATOM 0 H GLN A 27 -2.111 6.203 -4.919 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.407 7.551 -3.845 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -2.642 8.177 -5.746 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -3.787 7.347 -6.781 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -5.592 8.872 -5.775 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -4.282 9.798 -5.071 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.799 8.739 -8.093 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.075 9.981 -9.120 1.00 0.00 H new ATOM 410 N LYS A 28 -6.410 6.382 -4.785 1.00 0.00 N ATOM 411 CA LYS A 28 -7.570 5.572 -5.136 1.00 0.00 C ATOM 412 C LYS A 28 -7.519 5.152 -6.601 1.00 0.00 C ATOM 413 O LYS A 28 -7.658 5.981 -7.500 1.00 0.00 O ATOM 414 CB LYS A 28 -8.861 6.347 -4.861 1.00 0.00 C ATOM 415 CG LYS A 28 -10.119 5.595 -5.262 1.00 0.00 C ATOM 416 CD LYS A 28 -11.327 6.072 -4.474 1.00 0.00 C ATOM 417 CE LYS A 28 -11.987 7.271 -5.138 1.00 0.00 C ATOM 418 NZ LYS A 28 -12.600 6.913 -6.447 1.00 0.00 N ATOM 0 H LYS A 28 -6.632 7.237 -4.275 1.00 0.00 H new ATOM 0 HA LYS A 28 -7.554 4.674 -4.519 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.913 6.585 -3.798 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -8.827 7.295 -5.398 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.302 5.731 -6.328 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -9.974 4.527 -5.097 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -12.049 5.260 -4.386 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.021 6.338 -3.462 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.753 7.676 -4.477 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.247 8.057 -5.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -13.356 7.590 -6.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.874 6.944 -7.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.999 5.954 -6.393 1.00 0.00 H new ATOM 432 N GLY A 29 -7.318 3.859 -6.836 1.00 0.00 N ATOM 433 CA GLY A 29 -7.253 3.352 -8.194 1.00 0.00 C ATOM 434 C GLY A 29 -5.846 3.381 -8.757 1.00 0.00 C ATOM 435 O GLY A 29 -5.648 3.678 -9.935 1.00 0.00 O ATOM 0 H GLY A 29 -7.199 3.153 -6.109 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.628 2.329 -8.215 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -7.908 3.945 -8.832 1.00 0.00 H new ATOM 439 N ASP A 30 -4.867 3.074 -7.914 1.00 0.00 N ATOM 440 CA ASP A 30 -3.471 3.066 -8.334 1.00 0.00 C ATOM 441 C ASP A 30 -2.917 1.645 -8.354 1.00 0.00 C ATOM 442 O ASP A 30 -2.987 0.927 -7.356 1.00 0.00 O ATOM 443 CB ASP A 30 -2.631 3.940 -7.401 1.00 0.00 C ATOM 444 CG ASP A 30 -2.780 5.419 -7.703 1.00 0.00 C ATOM 445 OD1 ASP A 30 -3.757 5.789 -8.388 1.00 0.00 O ATOM 446 OD2 ASP A 30 -1.922 6.205 -7.253 1.00 0.00 O ATOM 0 H ASP A 30 -5.014 2.827 -6.935 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.419 3.471 -9.345 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -2.925 3.751 -6.369 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -1.582 3.658 -7.490 1.00 0.00 H new ATOM 451 N ILE A 31 -2.368 1.245 -9.496 1.00 0.00 N ATOM 452 CA ILE A 31 -1.803 -0.090 -9.646 1.00 0.00 C ATOM 453 C ILE A 31 -0.376 -0.146 -9.111 1.00 0.00 C ATOM 454 O ILE A 31 0.508 0.562 -9.594 1.00 0.00 O ATOM 455 CB ILE A 31 -1.805 -0.540 -11.118 1.00 0.00 C ATOM 456 CG1 ILE A 31 -3.229 -0.516 -11.680 1.00 0.00 C ATOM 457 CG2 ILE A 31 -1.204 -1.932 -11.248 1.00 0.00 C ATOM 458 CD1 ILE A 31 -4.168 -1.477 -10.986 1.00 0.00 C ATOM 0 H ILE A 31 -2.303 1.827 -10.331 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.433 -0.766 -9.067 1.00 0.00 H new ATOM 0 HB ILE A 31 -1.194 0.154 -11.695 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.628 0.495 -11.594 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -3.196 -0.757 -12.743 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -1.213 -2.236 -12.295 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.177 -1.921 -10.882 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -1.791 -2.638 -10.660 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.158 -1.406 -11.436 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -3.792 -2.494 -11.094 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.231 -1.224 -9.928 1.00 0.00 H new ATOM 470 N VAL A 32 -0.157 -0.994 -8.111 1.00 0.00 N ATOM 471 CA VAL A 32 1.164 -1.146 -7.512 1.00 0.00 C ATOM 472 C VAL A 32 1.624 -2.598 -7.556 1.00 0.00 C ATOM 473 O VAL A 32 0.822 -3.508 -7.769 1.00 0.00 O ATOM 474 CB VAL A 32 1.176 -0.659 -6.051 1.00 0.00 C ATOM 475 CG1 VAL A 32 0.672 0.774 -5.961 1.00 0.00 C ATOM 476 CG2 VAL A 32 0.344 -1.582 -5.175 1.00 0.00 C ATOM 0 H VAL A 32 -0.878 -1.586 -7.698 1.00 0.00 H new ATOM 0 HA VAL A 32 1.850 -0.534 -8.098 1.00 0.00 H new ATOM 0 HB VAL A 32 2.203 -0.680 -5.688 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.688 1.101 -4.921 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.315 1.424 -6.555 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -0.348 0.826 -6.342 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.364 -1.223 -4.146 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.685 -1.596 -5.535 1.00 0.00 H new ATOM 0 HG23 VAL A 32 0.756 -2.590 -5.215 1.00 0.00 H new ATOM 486 N TYR A 33 2.920 -2.809 -7.353 1.00 0.00 N ATOM 487 CA TYR A 33 3.488 -4.152 -7.372 1.00 0.00 C ATOM 488 C TYR A 33 4.073 -4.514 -6.010 1.00 0.00 C ATOM 489 O TYR A 33 5.046 -3.909 -5.560 1.00 0.00 O ATOM 490 CB TYR A 33 4.569 -4.256 -8.448 1.00 0.00 C ATOM 491 CG TYR A 33 4.032 -4.627 -9.812 1.00 0.00 C ATOM 492 CD1 TYR A 33 3.605 -5.921 -10.084 1.00 0.00 C ATOM 493 CD2 TYR A 33 3.952 -3.683 -10.829 1.00 0.00 C ATOM 494 CE1 TYR A 33 3.114 -6.264 -11.329 1.00 0.00 C ATOM 495 CE2 TYR A 33 3.461 -4.018 -12.076 1.00 0.00 C ATOM 496 CZ TYR A 33 3.044 -5.310 -12.321 1.00 0.00 C ATOM 497 OH TYR A 33 2.555 -5.647 -13.562 1.00 0.00 O ATOM 0 H TYR A 33 3.597 -2.067 -7.173 1.00 0.00 H new ATOM 0 HA TYR A 33 2.688 -4.855 -7.602 1.00 0.00 H new ATOM 0 HB2 TYR A 33 5.091 -3.302 -8.520 1.00 0.00 H new ATOM 0 HB3 TYR A 33 5.304 -5.000 -8.142 1.00 0.00 H new ATOM 0 HD1 TYR A 33 3.658 -6.671 -9.309 1.00 0.00 H new ATOM 0 HD2 TYR A 33 4.279 -2.671 -10.641 1.00 0.00 H new ATOM 0 HE1 TYR A 33 2.787 -7.275 -11.524 1.00 0.00 H new ATOM 0 HE2 TYR A 33 3.404 -3.272 -12.855 1.00 0.00 H new ATOM 0 HH TYR A 33 2.572 -4.860 -14.145 1.00 0.00 H new ATOM 507 N ILE A 34 3.473 -5.506 -5.361 1.00 0.00 N ATOM 508 CA ILE A 34 3.934 -5.951 -4.052 1.00 0.00 C ATOM 509 C ILE A 34 5.119 -6.902 -4.181 1.00 0.00 C ATOM 510 O ILE A 34 4.998 -7.987 -4.751 1.00 0.00 O ATOM 511 CB ILE A 34 2.810 -6.652 -3.267 1.00 0.00 C ATOM 512 CG1 ILE A 34 1.620 -5.708 -3.084 1.00 0.00 C ATOM 513 CG2 ILE A 34 3.325 -7.131 -1.918 1.00 0.00 C ATOM 514 CD1 ILE A 34 0.352 -6.411 -2.651 1.00 0.00 C ATOM 0 H ILE A 34 2.667 -6.017 -5.720 1.00 0.00 H new ATOM 0 HA ILE A 34 4.244 -5.059 -3.507 1.00 0.00 H new ATOM 0 HB ILE A 34 2.477 -7.520 -3.836 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.877 -4.951 -2.343 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.434 -5.185 -4.022 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.519 -7.624 -1.375 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.144 -7.834 -2.070 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.682 -6.278 -1.341 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.450 -5.681 -2.541 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.070 -7.149 -3.402 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.521 -6.911 -1.697 1.00 0.00 H new ATOM 526 N TYR A 35 6.263 -6.489 -3.647 1.00 0.00 N ATOM 527 CA TYR A 35 7.471 -7.305 -3.703 1.00 0.00 C ATOM 528 C TYR A 35 7.466 -8.361 -2.603 1.00 0.00 C ATOM 529 O TYR A 35 7.903 -9.494 -2.810 1.00 0.00 O ATOM 530 CB TYR A 35 8.713 -6.422 -3.573 1.00 0.00 C ATOM 531 CG TYR A 35 8.806 -5.347 -4.632 1.00 0.00 C ATOM 532 CD1 TYR A 35 8.522 -5.629 -5.963 1.00 0.00 C ATOM 533 CD2 TYR A 35 9.177 -4.049 -4.302 1.00 0.00 C ATOM 534 CE1 TYR A 35 8.607 -4.650 -6.934 1.00 0.00 C ATOM 535 CE2 TYR A 35 9.262 -3.063 -5.266 1.00 0.00 C ATOM 536 CZ TYR A 35 8.977 -3.369 -6.580 1.00 0.00 C ATOM 537 OH TYR A 35 9.061 -2.390 -7.544 1.00 0.00 O ATOM 0 H TYR A 35 6.380 -5.595 -3.171 1.00 0.00 H new ATOM 0 HA TYR A 35 7.493 -7.812 -4.668 1.00 0.00 H new ATOM 0 HB2 TYR A 35 8.713 -5.952 -2.589 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.602 -7.050 -3.626 1.00 0.00 H new ATOM 0 HD1 TYR A 35 8.230 -6.630 -6.243 1.00 0.00 H new ATOM 0 HD2 TYR A 35 9.403 -3.807 -3.274 1.00 0.00 H new ATOM 0 HE1 TYR A 35 8.385 -4.886 -7.964 1.00 0.00 H new ATOM 0 HE2 TYR A 35 9.550 -2.059 -4.992 1.00 0.00 H new ATOM 0 HH TYR A 35 9.743 -1.735 -7.286 1.00 0.00 H new ATOM 547 N LYS A 36 6.968 -7.983 -1.430 1.00 0.00 N ATOM 548 CA LYS A 36 6.903 -8.896 -0.295 1.00 0.00 C ATOM 549 C LYS A 36 5.752 -8.527 0.635 1.00 0.00 C ATOM 550 O LYS A 36 5.222 -7.418 0.571 1.00 0.00 O ATOM 551 CB LYS A 36 8.224 -8.876 0.478 1.00 0.00 C ATOM 552 CG LYS A 36 8.498 -7.557 1.180 1.00 0.00 C ATOM 553 CD LYS A 36 9.682 -7.664 2.126 1.00 0.00 C ATOM 554 CE LYS A 36 9.734 -6.488 3.089 1.00 0.00 C ATOM 555 NZ LYS A 36 10.837 -6.630 4.079 1.00 0.00 N ATOM 0 H LYS A 36 6.603 -7.049 -1.241 1.00 0.00 H new ATOM 0 HA LYS A 36 6.729 -9.901 -0.679 1.00 0.00 H new ATOM 0 HB2 LYS A 36 8.215 -9.677 1.218 1.00 0.00 H new ATOM 0 HB3 LYS A 36 9.042 -9.088 -0.211 1.00 0.00 H new ATOM 0 HG2 LYS A 36 8.693 -6.783 0.438 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.613 -7.249 1.737 1.00 0.00 H new ATOM 0 HD2 LYS A 36 9.616 -8.595 2.690 1.00 0.00 H new ATOM 0 HD3 LYS A 36 10.607 -7.705 1.550 1.00 0.00 H new ATOM 0 HE2 LYS A 36 9.868 -5.564 2.527 1.00 0.00 H new ATOM 0 HE3 LYS A 36 8.783 -6.407 3.615 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 10.839 -5.809 4.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 10.696 -7.499 4.633 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 11.748 -6.682 3.579 1.00 0.00 H new ATOM 569 N GLN A 37 5.371 -9.464 1.498 1.00 0.00 N ATOM 570 CA GLN A 37 4.283 -9.235 2.441 1.00 0.00 C ATOM 571 C GLN A 37 4.824 -8.952 3.838 1.00 0.00 C ATOM 572 O GLN A 37 5.422 -9.822 4.472 1.00 0.00 O ATOM 573 CB GLN A 37 3.350 -10.447 2.479 1.00 0.00 C ATOM 574 CG GLN A 37 2.210 -10.306 3.475 1.00 0.00 C ATOM 575 CD GLN A 37 1.252 -11.480 3.434 1.00 0.00 C ATOM 576 OE1 GLN A 37 1.608 -12.572 2.991 1.00 0.00 O ATOM 577 NE2 GLN A 37 0.027 -11.260 3.897 1.00 0.00 N ATOM 0 H GLN A 37 5.799 -10.387 1.563 1.00 0.00 H new ATOM 0 HA GLN A 37 3.722 -8.363 2.105 1.00 0.00 H new ATOM 0 HB2 GLN A 37 2.935 -10.607 1.484 1.00 0.00 H new ATOM 0 HB3 GLN A 37 3.931 -11.335 2.728 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.620 -10.212 4.480 1.00 0.00 H new ATOM 0 HG3 GLN A 37 1.662 -9.387 3.267 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -0.225 -10.339 4.255 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -0.662 -12.012 3.895 1.00 0.00 H new ATOM 586 N ILE A 38 4.612 -7.729 4.313 1.00 0.00 N ATOM 587 CA ILE A 38 5.078 -7.331 5.635 1.00 0.00 C ATOM 588 C ILE A 38 4.361 -8.115 6.729 1.00 0.00 C ATOM 589 O ILE A 38 4.989 -8.845 7.497 1.00 0.00 O ATOM 590 CB ILE A 38 4.867 -5.825 5.877 1.00 0.00 C ATOM 591 CG1 ILE A 38 5.457 -5.013 4.722 1.00 0.00 C ATOM 592 CG2 ILE A 38 5.494 -5.408 7.199 1.00 0.00 C ATOM 593 CD1 ILE A 38 6.969 -4.968 4.726 1.00 0.00 C ATOM 0 H ILE A 38 4.120 -6.997 3.801 1.00 0.00 H new ATOM 0 HA ILE A 38 6.145 -7.551 5.673 1.00 0.00 H new ATOM 0 HB ILE A 38 3.796 -5.627 5.926 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.117 -5.439 3.778 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.071 -3.995 4.770 1.00 0.00 H new ATOM 0 HG21 ILE A 38 5.337 -4.341 7.356 1.00 0.00 H new ATOM 0 HG22 ILE A 38 5.032 -5.966 8.013 1.00 0.00 H new ATOM 0 HG23 ILE A 38 6.563 -5.617 7.177 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.318 -4.376 3.880 1.00 0.00 H new ATOM 0 HD12 ILE A 38 7.317 -4.515 5.654 1.00 0.00 H new ATOM 0 HD13 ILE A 38 7.363 -5.981 4.647 1.00 0.00 H new ATOM 605 N ASP A 39 3.043 -7.961 6.794 1.00 0.00 N ATOM 606 CA ASP A 39 2.239 -8.657 7.792 1.00 0.00 C ATOM 607 C ASP A 39 0.988 -9.257 7.159 1.00 0.00 C ATOM 608 O ASP A 39 0.725 -9.060 5.974 1.00 0.00 O ATOM 609 CB ASP A 39 1.848 -7.700 8.919 1.00 0.00 C ATOM 610 CG ASP A 39 1.445 -8.431 10.185 1.00 0.00 C ATOM 611 OD1 ASP A 39 1.749 -9.638 10.295 1.00 0.00 O ATOM 612 OD2 ASP A 39 0.826 -7.798 11.065 1.00 0.00 O ATOM 0 H ASP A 39 2.508 -7.360 6.167 1.00 0.00 H new ATOM 0 HA ASP A 39 2.838 -9.468 8.206 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.686 -7.038 9.136 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.022 -7.071 8.587 1.00 0.00 H new ATOM 617 N GLN A 40 0.220 -9.990 7.959 1.00 0.00 N ATOM 618 CA GLN A 40 -1.003 -10.621 7.477 1.00 0.00 C ATOM 619 C GLN A 40 -1.993 -9.574 6.975 1.00 0.00 C ATOM 620 O GLN A 40 -2.932 -9.893 6.247 1.00 0.00 O ATOM 621 CB GLN A 40 -1.643 -11.456 8.586 1.00 0.00 C ATOM 622 CG GLN A 40 -0.967 -12.800 8.803 1.00 0.00 C ATOM 623 CD GLN A 40 -1.222 -13.365 10.187 1.00 0.00 C ATOM 624 OE1 GLN A 40 -1.621 -12.643 11.101 1.00 0.00 O ATOM 625 NE2 GLN A 40 -0.993 -14.663 10.348 1.00 0.00 N ATOM 0 H GLN A 40 0.423 -10.161 8.944 1.00 0.00 H new ATOM 0 HA GLN A 40 -0.741 -11.276 6.646 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -1.615 -10.890 9.517 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -2.693 -11.622 8.345 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -1.324 -13.507 8.055 1.00 0.00 H new ATOM 0 HG3 GLN A 40 0.107 -12.691 8.651 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -0.663 -15.224 9.563 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -1.147 -15.099 11.257 1.00 0.00 H new ATOM 634 N ASN A 41 -1.776 -8.324 7.371 1.00 0.00 N ATOM 635 CA ASN A 41 -2.651 -7.231 6.963 1.00 0.00 C ATOM 636 C ASN A 41 -1.840 -6.066 6.402 1.00 0.00 C ATOM 637 O ASN A 41 -2.322 -4.936 6.337 1.00 0.00 O ATOM 638 CB ASN A 41 -3.495 -6.756 8.147 1.00 0.00 C ATOM 639 CG ASN A 41 -4.803 -7.514 8.265 1.00 0.00 C ATOM 640 OD1 ASN A 41 -4.820 -8.745 8.285 1.00 0.00 O ATOM 641 ND2 ASN A 41 -5.907 -6.781 8.345 1.00 0.00 N ATOM 0 H ASN A 41 -1.002 -8.043 7.973 1.00 0.00 H new ATOM 0 HA ASN A 41 -3.313 -7.601 6.180 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.924 -6.876 9.068 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.703 -5.692 8.037 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.816 -7.236 8.427 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -5.846 -5.763 8.325 1.00 0.00 H new ATOM 648 N TRP A 42 -0.608 -6.351 5.998 1.00 0.00 N ATOM 649 CA TRP A 42 0.270 -5.328 5.442 1.00 0.00 C ATOM 650 C TRP A 42 0.970 -5.834 4.186 1.00 0.00 C ATOM 651 O TRP A 42 1.058 -7.041 3.957 1.00 0.00 O ATOM 652 CB TRP A 42 1.308 -4.898 6.481 1.00 0.00 C ATOM 653 CG TRP A 42 0.756 -3.979 7.528 1.00 0.00 C ATOM 654 CD1 TRP A 42 0.208 -4.337 8.726 1.00 0.00 C ATOM 655 CD2 TRP A 42 0.697 -2.550 7.468 1.00 0.00 C ATOM 656 NE1 TRP A 42 -0.188 -3.217 9.416 1.00 0.00 N ATOM 657 CE2 TRP A 42 0.101 -2.107 8.666 1.00 0.00 C ATOM 658 CE3 TRP A 42 1.091 -1.601 6.522 1.00 0.00 C ATOM 659 CZ2 TRP A 42 -0.110 -0.758 8.938 1.00 0.00 C ATOM 660 CZ3 TRP A 42 0.881 -0.262 6.793 1.00 0.00 C ATOM 661 CH2 TRP A 42 0.286 0.149 7.993 1.00 0.00 C ATOM 0 H TRP A 42 -0.194 -7.282 6.045 1.00 0.00 H new ATOM 0 HA TRP A 42 -0.342 -4.468 5.172 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.716 -5.785 6.965 1.00 0.00 H new ATOM 0 HB3 TRP A 42 2.136 -4.403 5.973 1.00 0.00 H new ATOM 0 HD1 TRP A 42 0.101 -5.352 9.079 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -0.626 -3.212 10.337 1.00 0.00 H new ATOM 0 HE3 TRP A 42 1.552 -1.908 5.595 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -0.570 -0.439 9.862 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 1.181 0.480 6.068 1.00 0.00 H new ATOM 0 HH2 TRP A 42 0.137 1.203 8.176 1.00 0.00 H new ATOM 672 N TYR A 43 1.464 -4.906 3.375 1.00 0.00 N ATOM 673 CA TYR A 43 2.154 -5.259 2.139 1.00 0.00 C ATOM 674 C TYR A 43 3.322 -4.313 1.878 1.00 0.00 C ATOM 675 O TYR A 43 3.573 -3.391 2.654 1.00 0.00 O ATOM 676 CB TYR A 43 1.181 -5.224 0.960 1.00 0.00 C ATOM 677 CG TYR A 43 0.353 -6.481 0.820 1.00 0.00 C ATOM 678 CD1 TYR A 43 0.945 -7.737 0.878 1.00 0.00 C ATOM 679 CD2 TYR A 43 -1.022 -6.413 0.632 1.00 0.00 C ATOM 680 CE1 TYR A 43 0.192 -8.888 0.750 1.00 0.00 C ATOM 681 CE2 TYR A 43 -1.783 -7.559 0.505 1.00 0.00 C ATOM 682 CZ TYR A 43 -1.172 -8.794 0.564 1.00 0.00 C ATOM 683 OH TYR A 43 -1.925 -9.938 0.438 1.00 0.00 O ATOM 0 H TYR A 43 1.400 -3.903 3.551 1.00 0.00 H new ATOM 0 HA TYR A 43 2.547 -6.270 2.247 1.00 0.00 H new ATOM 0 HB2 TYR A 43 0.513 -4.370 1.076 1.00 0.00 H new ATOM 0 HB3 TYR A 43 1.744 -5.066 0.040 1.00 0.00 H new ATOM 0 HD1 TYR A 43 2.012 -7.815 1.026 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -1.504 -5.448 0.584 1.00 0.00 H new ATOM 0 HE1 TYR A 43 0.668 -9.856 0.795 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -2.851 -7.488 0.360 1.00 0.00 H new ATOM 0 HH TYR A 43 -2.867 -9.698 0.314 1.00 0.00 H new ATOM 693 N GLU A 44 4.032 -4.549 0.779 1.00 0.00 N ATOM 694 CA GLU A 44 5.174 -3.719 0.415 1.00 0.00 C ATOM 695 C GLU A 44 5.438 -3.785 -1.087 1.00 0.00 C ATOM 696 O GLU A 44 5.706 -4.853 -1.635 1.00 0.00 O ATOM 697 CB GLU A 44 6.421 -4.163 1.183 1.00 0.00 C ATOM 698 CG GLU A 44 7.704 -3.520 0.683 1.00 0.00 C ATOM 699 CD GLU A 44 8.742 -3.363 1.777 1.00 0.00 C ATOM 700 OE1 GLU A 44 8.354 -3.071 2.927 1.00 0.00 O ATOM 701 OE2 GLU A 44 9.944 -3.533 1.482 1.00 0.00 O ATOM 0 H GLU A 44 3.836 -5.308 0.126 1.00 0.00 H new ATOM 0 HA GLU A 44 4.940 -2.688 0.681 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.292 -3.924 2.239 1.00 0.00 H new ATOM 0 HB3 GLU A 44 6.515 -5.247 1.111 1.00 0.00 H new ATOM 0 HG2 GLU A 44 8.119 -4.125 -0.123 1.00 0.00 H new ATOM 0 HG3 GLU A 44 7.475 -2.541 0.261 1.00 0.00 H new ATOM 708 N GLY A 45 5.358 -2.633 -1.747 1.00 0.00 N ATOM 709 CA GLY A 45 5.590 -2.581 -3.178 1.00 0.00 C ATOM 710 C GLY A 45 6.269 -1.297 -3.609 1.00 0.00 C ATOM 711 O GLY A 45 7.004 -0.686 -2.834 1.00 0.00 O ATOM 0 H GLY A 45 5.137 -1.736 -1.316 1.00 0.00 H new ATOM 0 HA2 GLY A 45 6.205 -3.431 -3.474 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.639 -2.678 -3.701 1.00 0.00 H new ATOM 715 N GLU A 46 6.025 -0.887 -4.850 1.00 0.00 N ATOM 716 CA GLU A 46 6.621 0.332 -5.383 1.00 0.00 C ATOM 717 C GLU A 46 5.560 1.223 -6.022 1.00 0.00 C ATOM 718 O GLU A 46 4.528 0.741 -6.490 1.00 0.00 O ATOM 719 CB GLU A 46 7.702 -0.009 -6.412 1.00 0.00 C ATOM 720 CG GLU A 46 8.517 1.192 -6.860 1.00 0.00 C ATOM 721 CD GLU A 46 9.823 0.797 -7.521 1.00 0.00 C ATOM 722 OE1 GLU A 46 10.542 -0.052 -6.952 1.00 0.00 O ATOM 723 OE2 GLU A 46 10.127 1.336 -8.605 1.00 0.00 O ATOM 0 H GLU A 46 5.419 -1.381 -5.505 1.00 0.00 H new ATOM 0 HA GLU A 46 7.076 0.875 -4.554 1.00 0.00 H new ATOM 0 HB2 GLU A 46 8.374 -0.755 -5.987 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.231 -0.464 -7.284 1.00 0.00 H new ATOM 0 HG2 GLU A 46 7.927 1.787 -7.557 1.00 0.00 H new ATOM 0 HG3 GLU A 46 8.727 1.826 -5.998 1.00 0.00 H new ATOM 730 N HIS A 47 5.820 2.527 -6.036 1.00 0.00 N ATOM 731 CA HIS A 47 4.888 3.486 -6.617 1.00 0.00 C ATOM 732 C HIS A 47 5.568 4.831 -6.852 1.00 0.00 C ATOM 733 O HIS A 47 6.270 5.345 -5.980 1.00 0.00 O ATOM 734 CB HIS A 47 3.675 3.668 -5.703 1.00 0.00 C ATOM 735 CG HIS A 47 2.547 4.414 -6.346 1.00 0.00 C ATOM 736 ND1 HIS A 47 2.225 5.716 -6.024 1.00 0.00 N ATOM 737 CD2 HIS A 47 1.664 4.035 -7.300 1.00 0.00 C ATOM 738 CE1 HIS A 47 1.192 6.104 -6.750 1.00 0.00 C ATOM 739 NE2 HIS A 47 0.833 5.103 -7.533 1.00 0.00 N ATOM 0 H HIS A 47 6.668 2.943 -5.652 1.00 0.00 H new ATOM 0 HA HIS A 47 4.555 3.094 -7.578 1.00 0.00 H new ATOM 0 HB2 HIS A 47 3.318 2.688 -5.387 1.00 0.00 H new ATOM 0 HB3 HIS A 47 3.985 4.199 -4.803 1.00 0.00 H new ATOM 0 HD2 HIS A 47 1.621 3.072 -7.787 1.00 0.00 H new ATOM 0 HE1 HIS A 47 0.721 7.075 -6.710 1.00 0.00 H new ATOM 0 HE2 HIS A 47 0.063 5.120 -8.202 1.00 0.00 H new ATOM 748 N HIS A 48 5.357 5.397 -8.036 1.00 0.00 N ATOM 749 CA HIS A 48 5.950 6.683 -8.386 1.00 0.00 C ATOM 750 C HIS A 48 7.394 6.765 -7.899 1.00 0.00 C ATOM 751 O HIS A 48 7.799 7.755 -7.290 1.00 0.00 O ATOM 752 CB HIS A 48 5.132 7.827 -7.786 1.00 0.00 C ATOM 753 CG HIS A 48 5.336 9.138 -8.481 1.00 0.00 C ATOM 754 ND1 HIS A 48 5.601 10.312 -7.809 1.00 0.00 N ATOM 755 CD2 HIS A 48 5.313 9.455 -9.796 1.00 0.00 C ATOM 756 CE1 HIS A 48 5.731 11.296 -8.681 1.00 0.00 C ATOM 757 NE2 HIS A 48 5.562 10.802 -9.894 1.00 0.00 N ATOM 0 H HIS A 48 4.780 4.985 -8.769 1.00 0.00 H new ATOM 0 HA HIS A 48 5.945 6.774 -9.472 1.00 0.00 H new ATOM 0 HB2 HIS A 48 4.075 7.566 -7.824 1.00 0.00 H new ATOM 0 HB3 HIS A 48 5.395 7.938 -6.734 1.00 0.00 H new ATOM 0 HD2 HIS A 48 5.132 8.775 -10.616 1.00 0.00 H new ATOM 0 HE1 HIS A 48 5.940 12.328 -8.442 1.00 0.00 H new ATOM 0 HE2 HIS A 48 5.609 11.334 -10.763 1.00 0.00 H new ATOM 766 N GLY A 49 8.166 5.718 -8.172 1.00 0.00 N ATOM 767 CA GLY A 49 9.556 5.691 -7.754 1.00 0.00 C ATOM 768 C GLY A 49 9.709 5.743 -6.246 1.00 0.00 C ATOM 769 O GLY A 49 10.683 6.295 -5.733 1.00 0.00 O ATOM 0 H GLY A 49 7.854 4.888 -8.675 1.00 0.00 H new ATOM 0 HA2 GLY A 49 10.029 4.785 -8.133 1.00 0.00 H new ATOM 0 HA3 GLY A 49 10.083 6.535 -8.199 1.00 0.00 H new ATOM 773 N ARG A 50 8.744 5.170 -5.535 1.00 0.00 N ATOM 774 CA ARG A 50 8.774 5.156 -4.077 1.00 0.00 C ATOM 775 C ARG A 50 8.422 3.772 -3.539 1.00 0.00 C ATOM 776 O ARG A 50 7.483 3.132 -4.012 1.00 0.00 O ATOM 777 CB ARG A 50 7.803 6.196 -3.516 1.00 0.00 C ATOM 778 CG ARG A 50 7.721 6.196 -1.998 1.00 0.00 C ATOM 779 CD ARG A 50 8.775 7.103 -1.383 1.00 0.00 C ATOM 780 NE ARG A 50 8.454 8.516 -1.566 1.00 0.00 N ATOM 781 CZ ARG A 50 7.641 9.195 -0.764 1.00 0.00 C ATOM 782 NH1 ARG A 50 7.069 8.592 0.270 1.00 0.00 N ATOM 783 NH2 ARG A 50 7.398 10.479 -0.995 1.00 0.00 N ATOM 0 H ARG A 50 7.931 4.709 -5.945 1.00 0.00 H new ATOM 0 HA ARG A 50 9.786 5.404 -3.757 1.00 0.00 H new ATOM 0 HB2 ARG A 50 8.108 7.186 -3.855 1.00 0.00 H new ATOM 0 HB3 ARG A 50 6.810 6.011 -3.925 1.00 0.00 H new ATOM 0 HG2 ARG A 50 6.730 6.525 -1.686 1.00 0.00 H new ATOM 0 HG3 ARG A 50 7.852 5.180 -1.626 1.00 0.00 H new ATOM 0 HD2 ARG A 50 8.864 6.886 -0.318 1.00 0.00 H new ATOM 0 HD3 ARG A 50 9.744 6.890 -1.834 1.00 0.00 H new ATOM 0 HE ARG A 50 8.877 9.009 -2.353 1.00 0.00 H new ATOM 0 HH11 ARG A 50 7.253 7.605 0.451 1.00 0.00 H new ATOM 0 HH12 ARG A 50 6.445 9.115 0.884 1.00 0.00 H new ATOM 0 HH21 ARG A 50 7.836 10.946 -1.789 1.00 0.00 H new ATOM 0 HH22 ARG A 50 6.774 10.999 -0.378 1.00 0.00 H new ATOM 797 N VAL A 51 9.182 3.317 -2.548 1.00 0.00 N ATOM 798 CA VAL A 51 8.949 2.010 -1.945 1.00 0.00 C ATOM 799 C VAL A 51 8.562 2.143 -0.477 1.00 0.00 C ATOM 800 O VAL A 51 9.075 3.004 0.236 1.00 0.00 O ATOM 801 CB VAL A 51 10.195 1.111 -2.057 1.00 0.00 C ATOM 802 CG1 VAL A 51 9.972 -0.204 -1.327 1.00 0.00 C ATOM 803 CG2 VAL A 51 10.547 0.867 -3.516 1.00 0.00 C ATOM 0 H VAL A 51 9.964 3.834 -2.146 1.00 0.00 H new ATOM 0 HA VAL A 51 8.127 1.550 -2.494 1.00 0.00 H new ATOM 0 HB VAL A 51 11.034 1.623 -1.586 1.00 0.00 H new ATOM 0 HG11 VAL A 51 10.863 -0.826 -1.417 1.00 0.00 H new ATOM 0 HG12 VAL A 51 9.773 -0.006 -0.274 1.00 0.00 H new ATOM 0 HG13 VAL A 51 9.121 -0.724 -1.766 1.00 0.00 H new ATOM 0 HG21 VAL A 51 11.430 0.230 -3.576 1.00 0.00 H new ATOM 0 HG22 VAL A 51 9.711 0.377 -4.015 1.00 0.00 H new ATOM 0 HG23 VAL A 51 10.753 1.819 -4.005 1.00 0.00 H new ATOM 813 N GLY A 52 7.651 1.283 -0.030 1.00 0.00 N ATOM 814 CA GLY A 52 7.210 1.321 1.352 1.00 0.00 C ATOM 815 C GLY A 52 6.243 0.202 1.682 1.00 0.00 C ATOM 816 O GLY A 52 6.210 -0.821 0.998 1.00 0.00 O ATOM 0 H GLY A 52 7.211 0.561 -0.601 1.00 0.00 H new ATOM 0 HA2 GLY A 52 8.077 1.253 2.009 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.733 2.280 1.552 1.00 0.00 H new ATOM 820 N ILE A 53 5.454 0.396 2.734 1.00 0.00 N ATOM 821 CA ILE A 53 4.481 -0.606 3.154 1.00 0.00 C ATOM 822 C ILE A 53 3.077 -0.016 3.216 1.00 0.00 C ATOM 823 O ILE A 53 2.906 1.194 3.366 1.00 0.00 O ATOM 824 CB ILE A 53 4.840 -1.196 4.530 1.00 0.00 C ATOM 825 CG1 ILE A 53 4.751 -0.118 5.611 1.00 0.00 C ATOM 826 CG2 ILE A 53 6.233 -1.808 4.498 1.00 0.00 C ATOM 827 CD1 ILE A 53 4.558 -0.673 7.005 1.00 0.00 C ATOM 0 H ILE A 53 5.469 1.237 3.311 1.00 0.00 H new ATOM 0 HA ILE A 53 4.505 -1.402 2.409 1.00 0.00 H new ATOM 0 HB ILE A 53 4.124 -1.983 4.768 1.00 0.00 H new ATOM 0 HG12 ILE A 53 5.661 0.481 5.590 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.923 0.551 5.378 1.00 0.00 H new ATOM 0 HG21 ILE A 53 6.472 -2.221 5.478 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.264 -2.602 3.752 1.00 0.00 H new ATOM 0 HG23 ILE A 53 6.962 -1.040 4.240 1.00 0.00 H new ATOM 0 HD11 ILE A 53 4.504 0.148 7.719 1.00 0.00 H new ATOM 0 HD12 ILE A 53 3.633 -1.249 7.043 1.00 0.00 H new ATOM 0 HD13 ILE A 53 5.398 -1.319 7.259 1.00 0.00 H new ATOM 839 N PHE A 54 2.073 -0.879 3.102 1.00 0.00 N ATOM 840 CA PHE A 54 0.682 -0.444 3.147 1.00 0.00 C ATOM 841 C PHE A 54 -0.238 -1.600 3.529 1.00 0.00 C ATOM 842 O PHE A 54 0.043 -2.767 3.254 1.00 0.00 O ATOM 843 CB PHE A 54 0.261 0.130 1.793 1.00 0.00 C ATOM 844 CG PHE A 54 0.684 -0.715 0.625 1.00 0.00 C ATOM 845 CD1 PHE A 54 -0.125 -1.741 0.167 1.00 0.00 C ATOM 846 CD2 PHE A 54 1.892 -0.483 -0.013 1.00 0.00 C ATOM 847 CE1 PHE A 54 0.261 -2.521 -0.907 1.00 0.00 C ATOM 848 CE2 PHE A 54 2.284 -1.259 -1.087 1.00 0.00 C ATOM 849 CZ PHE A 54 1.468 -2.280 -1.534 1.00 0.00 C ATOM 0 H PHE A 54 2.197 -1.884 2.978 1.00 0.00 H new ATOM 0 HA PHE A 54 0.595 0.333 3.907 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -0.823 0.242 1.776 1.00 0.00 H new ATOM 0 HB3 PHE A 54 0.686 1.127 1.682 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -1.069 -1.934 0.655 1.00 0.00 H new ATOM 0 HD2 PHE A 54 2.534 0.313 0.333 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -0.380 -3.317 -1.255 1.00 0.00 H new ATOM 0 HE2 PHE A 54 3.227 -1.067 -1.576 1.00 0.00 H new ATOM 0 HZ PHE A 54 1.773 -2.889 -2.372 1.00 0.00 H new ATOM 859 N PRO A 55 -1.363 -1.270 4.181 1.00 0.00 N ATOM 860 CA PRO A 55 -2.347 -2.265 4.615 1.00 0.00 C ATOM 861 C PRO A 55 -3.093 -2.893 3.443 1.00 0.00 C ATOM 862 O PRO A 55 -3.478 -2.204 2.499 1.00 0.00 O ATOM 863 CB PRO A 55 -3.309 -1.456 5.489 1.00 0.00 C ATOM 864 CG PRO A 55 -3.188 -0.057 4.989 1.00 0.00 C ATOM 865 CD PRO A 55 -1.762 0.101 4.542 1.00 0.00 C ATOM 0 HA PRO A 55 -1.878 -3.101 5.134 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -4.331 -1.823 5.397 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -3.040 -1.525 6.543 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -3.878 0.124 4.165 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -3.433 0.660 5.773 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -1.680 0.780 3.693 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -1.135 0.506 5.336 1.00 0.00 H new ATOM 873 N ARG A 56 -3.295 -4.205 3.511 1.00 0.00 N ATOM 874 CA ARG A 56 -3.995 -4.926 2.454 1.00 0.00 C ATOM 875 C ARG A 56 -5.443 -4.458 2.344 1.00 0.00 C ATOM 876 O ARG A 56 -5.978 -4.311 1.245 1.00 0.00 O ATOM 877 CB ARG A 56 -3.953 -6.432 2.721 1.00 0.00 C ATOM 878 CG ARG A 56 -5.038 -7.209 1.993 1.00 0.00 C ATOM 879 CD ARG A 56 -5.098 -8.654 2.464 1.00 0.00 C ATOM 880 NE ARG A 56 -5.570 -9.553 1.414 1.00 0.00 N ATOM 881 CZ ARG A 56 -6.017 -10.782 1.645 1.00 0.00 C ATOM 882 NH1 ARG A 56 -6.053 -11.257 2.882 1.00 0.00 N ATOM 883 NH2 ARG A 56 -6.429 -11.540 0.636 1.00 0.00 N ATOM 0 H ARG A 56 -2.984 -4.790 4.286 1.00 0.00 H new ATOM 0 HA ARG A 56 -3.491 -4.717 1.510 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -2.978 -6.819 2.423 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -4.050 -6.606 3.793 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -6.003 -6.731 2.159 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -4.849 -7.182 0.920 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -4.108 -8.969 2.793 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -5.759 -8.727 3.328 1.00 0.00 H new ATOM 0 HE ARG A 56 -5.555 -9.218 0.451 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -5.737 -10.678 3.660 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -6.397 -12.201 3.056 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -6.402 -11.179 -0.317 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -6.772 -12.484 0.814 1.00 0.00 H new ATOM 897 N THR A 57 -6.074 -4.226 3.491 1.00 0.00 N ATOM 898 CA THR A 57 -7.460 -3.777 3.524 1.00 0.00 C ATOM 899 C THR A 57 -7.649 -2.516 2.689 1.00 0.00 C ATOM 900 O THR A 57 -8.770 -2.172 2.311 1.00 0.00 O ATOM 901 CB THR A 57 -7.926 -3.498 4.966 1.00 0.00 C ATOM 902 OG1 THR A 57 -7.226 -4.350 5.880 1.00 0.00 O ATOM 903 CG2 THR A 57 -9.424 -3.722 5.103 1.00 0.00 C ATOM 0 H THR A 57 -5.646 -4.342 4.410 1.00 0.00 H new ATOM 0 HA THR A 57 -8.063 -4.582 3.104 1.00 0.00 H new ATOM 0 HB THR A 57 -7.707 -2.456 5.200 1.00 0.00 H new ATOM 0 HG1 THR A 57 -7.526 -4.166 6.794 1.00 0.00 H new ATOM 0 HG21 THR A 57 -9.730 -3.519 6.129 1.00 0.00 H new ATOM 0 HG22 THR A 57 -9.955 -3.052 4.427 1.00 0.00 H new ATOM 0 HG23 THR A 57 -9.662 -4.755 4.851 1.00 0.00 H new ATOM 911 N TYR A 58 -6.548 -1.831 2.403 1.00 0.00 N ATOM 912 CA TYR A 58 -6.593 -0.606 1.612 1.00 0.00 C ATOM 913 C TYR A 58 -6.468 -0.913 0.123 1.00 0.00 C ATOM 914 O TYR A 58 -6.969 -0.169 -0.720 1.00 0.00 O ATOM 915 CB TYR A 58 -5.476 0.346 2.044 1.00 0.00 C ATOM 916 CG TYR A 58 -5.817 1.164 3.269 1.00 0.00 C ATOM 917 CD1 TYR A 58 -6.160 0.547 4.466 1.00 0.00 C ATOM 918 CD2 TYR A 58 -5.797 2.552 3.230 1.00 0.00 C ATOM 919 CE1 TYR A 58 -6.473 1.290 5.588 1.00 0.00 C ATOM 920 CE2 TYR A 58 -6.107 3.303 4.347 1.00 0.00 C ATOM 921 CZ TYR A 58 -6.444 2.667 5.524 1.00 0.00 C ATOM 922 OH TYR A 58 -6.755 3.412 6.639 1.00 0.00 O ATOM 0 H TYR A 58 -5.613 -2.103 2.707 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.557 -0.127 1.785 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -4.574 -0.233 2.243 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -5.246 1.021 1.219 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -6.182 -0.531 4.520 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -5.534 3.053 2.310 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -6.739 0.795 6.510 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -6.086 4.382 4.299 1.00 0.00 H new ATOM 0 HH TYR A 58 -6.686 4.366 6.425 1.00 0.00 H new ATOM 932 N ILE A 59 -5.797 -2.016 -0.192 1.00 0.00 N ATOM 933 CA ILE A 59 -5.607 -2.424 -1.578 1.00 0.00 C ATOM 934 C ILE A 59 -6.291 -3.757 -1.858 1.00 0.00 C ATOM 935 O ILE A 59 -6.915 -4.342 -0.974 1.00 0.00 O ATOM 936 CB ILE A 59 -4.112 -2.543 -1.930 1.00 0.00 C ATOM 937 CG1 ILE A 59 -3.475 -3.700 -1.157 1.00 0.00 C ATOM 938 CG2 ILE A 59 -3.391 -1.237 -1.630 1.00 0.00 C ATOM 939 CD1 ILE A 59 -3.641 -5.043 -1.834 1.00 0.00 C ATOM 0 H ILE A 59 -5.376 -2.643 0.494 1.00 0.00 H new ATOM 0 HA ILE A 59 -6.058 -1.650 -2.199 1.00 0.00 H new ATOM 0 HB ILE A 59 -4.020 -2.749 -2.996 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -2.412 -3.497 -1.026 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -3.916 -3.747 -0.161 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -2.336 -1.337 -1.884 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -3.832 -0.434 -2.221 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -3.488 -1.003 -0.570 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -3.165 -5.816 -1.230 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -4.702 -5.268 -1.941 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -3.175 -5.014 -2.819 1.00 0.00 H new ATOM 951 N GLU A 60 -6.168 -4.232 -3.094 1.00 0.00 N ATOM 952 CA GLU A 60 -6.775 -5.497 -3.489 1.00 0.00 C ATOM 953 C GLU A 60 -5.830 -6.299 -4.380 1.00 0.00 C ATOM 954 O GLU A 60 -5.025 -5.732 -5.119 1.00 0.00 O ATOM 955 CB GLU A 60 -8.096 -5.249 -4.221 1.00 0.00 C ATOM 956 CG GLU A 60 -7.984 -4.241 -5.353 1.00 0.00 C ATOM 957 CD GLU A 60 -9.322 -3.937 -5.998 1.00 0.00 C ATOM 958 OE1 GLU A 60 -10.027 -4.895 -6.381 1.00 0.00 O ATOM 959 OE2 GLU A 60 -9.665 -2.743 -6.120 1.00 0.00 O ATOM 0 H GLU A 60 -5.654 -3.760 -3.838 1.00 0.00 H new ATOM 0 HA GLU A 60 -6.972 -6.073 -2.585 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -8.463 -6.194 -4.622 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -8.838 -4.897 -3.505 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -7.551 -3.317 -4.970 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -7.299 -4.624 -6.109 1.00 0.00 H new ATOM 966 N LEU A 61 -5.934 -7.621 -4.303 1.00 0.00 N ATOM 967 CA LEU A 61 -5.089 -8.503 -5.101 1.00 0.00 C ATOM 968 C LEU A 61 -5.773 -8.871 -6.414 1.00 0.00 C ATOM 969 O LEU A 61 -6.742 -9.632 -6.430 1.00 0.00 O ATOM 970 CB LEU A 61 -4.754 -9.771 -4.314 1.00 0.00 C ATOM 971 CG LEU A 61 -3.628 -9.646 -3.288 1.00 0.00 C ATOM 972 CD1 LEU A 61 -3.496 -10.928 -2.482 1.00 0.00 C ATOM 973 CD2 LEU A 61 -2.313 -9.310 -3.978 1.00 0.00 C ATOM 0 H LEU A 61 -6.595 -8.106 -3.696 1.00 0.00 H new ATOM 0 HA LEU A 61 -4.166 -7.971 -5.330 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -5.655 -10.102 -3.797 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -4.487 -10.555 -5.023 1.00 0.00 H new ATOM 0 HG LEU A 61 -3.874 -8.834 -2.603 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -2.689 -10.820 -1.757 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -4.431 -11.126 -1.958 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -3.273 -11.758 -3.152 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -1.522 -9.225 -3.233 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -2.061 -10.100 -4.685 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -2.413 -8.364 -4.511 1.00 0.00 H new ATOM 985 N LEU A 62 -5.263 -8.328 -7.513 1.00 0.00 N ATOM 986 CA LEU A 62 -5.823 -8.601 -8.833 1.00 0.00 C ATOM 987 C LEU A 62 -5.425 -9.991 -9.316 1.00 0.00 C ATOM 988 O LEU A 62 -4.252 -10.362 -9.275 1.00 0.00 O ATOM 989 CB LEU A 62 -5.353 -7.546 -9.836 1.00 0.00 C ATOM 990 CG LEU A 62 -5.655 -6.092 -9.472 1.00 0.00 C ATOM 991 CD1 LEU A 62 -4.953 -5.144 -10.433 1.00 0.00 C ATOM 992 CD2 LEU A 62 -7.156 -5.842 -9.474 1.00 0.00 C ATOM 0 H LEU A 62 -4.463 -7.696 -7.517 1.00 0.00 H new ATOM 0 HA LEU A 62 -6.909 -8.561 -8.755 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -4.276 -7.651 -9.965 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -5.812 -7.761 -10.801 1.00 0.00 H new ATOM 0 HG LEU A 62 -5.277 -5.903 -8.467 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -5.180 -4.114 -10.158 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -3.876 -5.305 -10.381 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -5.300 -5.333 -11.449 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -7.352 -4.802 -9.213 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -7.558 -6.049 -10.466 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -7.635 -6.496 -8.745 1.00 0.00 H new