USER MOD reduce.3.24.130724 H: found=0, std=0, add=486, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 485 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 20 LYS NZ :NH3+ -178:sc= 1.02 (180deg=0) USER MOD Set 1.2: A 33 TYR OH : rot 150:sc= 0.882 USER MOD Set 2.1: A 21 TYR OH : rot 180:sc= 0 USER MOD Set 2.2: A 32 HIS : no HD1:sc= -2.05 K(o=-2.1,f=-1) USER MOD Single : A 1 ARG N :NH3+ 160:sc= -0.315 (180deg=-0.906) USER MOD Single : A 2 LYS NZ :NH3+ 164:sc=-0.00921 (180deg=-0.177) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 LYS NZ :NH3+ 165:sc= 0 (180deg=-0.136) USER MOD Single : A 13 ASN : amide:sc=-0.00958 K(o=-0.0096,f=-1.4!) USER MOD Single : A 16 SER OG : rot -78:sc= 0.942 USER MOD Single : A 25 ASN : amide:sc= -0.223 K(o=-0.22,f=-5!) USER MOD Single : A 27 SER OG : rot 180:sc= 0.00459 USER MOD Single : A 28 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0782) USER MOD Single : A 34 LYS NZ :NH3+ 140:sc= 0.911 (180deg=0.275) USER MOD Single : A 36 ASN : amide:sc= -0.0183 K(o=-0.018,f=-2.1!) USER MOD Single : A 37 ASN : amide:sc= -0.276 X(o=-0.28,f=-0.28) USER MOD Single : A 39 THR OG1 : rot 180:sc= -0.0111 USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 42 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ -172:sc= 0.546 (180deg=0.353) USER MOD Single : A 49 THR OG1 : rot 80:sc= 1.14 USER MOD Single : A 50 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.155) USER MOD Single : A 52 LYS NZ :NH3+ 179:sc= -1.55 (180deg=-1.68) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -11.988 18.738 -1.680 1.00 0.00 N ATOM 2 CA ARG A 1 -12.306 17.932 -0.484 1.00 0.00 C ATOM 3 C ARG A 1 -12.776 16.525 -0.882 1.00 0.00 C ATOM 4 O ARG A 1 -13.653 15.955 -0.238 1.00 0.00 O ATOM 5 CB ARG A 1 -13.347 18.651 0.410 1.00 0.00 C ATOM 6 CG ARG A 1 -14.562 19.166 -0.399 1.00 0.00 C ATOM 7 CD ARG A 1 -15.575 18.038 -0.646 1.00 0.00 C ATOM 8 NE ARG A 1 -16.922 18.581 -0.882 1.00 0.00 N ATOM 9 CZ ARG A 1 -17.313 19.127 -2.051 1.00 0.00 C ATOM 10 NH1 ARG A 1 -16.468 19.187 -3.089 1.00 0.00 N ATOM 11 NH2 ARG A 1 -18.554 19.615 -2.173 1.00 0.00 N ATOM 0 H1 ARG A 1 -12.004 19.748 -1.432 1.00 0.00 H new ATOM 0 H2 ARG A 1 -11.043 18.482 -2.030 1.00 0.00 H new ATOM 0 H3 ARG A 1 -12.693 18.552 -2.421 1.00 0.00 H new ATOM 0 HA ARG A 1 -11.395 17.820 0.104 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -13.693 17.966 1.184 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -12.869 19.489 0.917 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -15.044 19.981 0.141 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -14.224 19.571 -1.353 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -15.262 17.445 -1.506 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -15.595 17.368 0.213 1.00 0.00 H new ATOM 0 HE ARG A 1 -17.598 18.542 -0.119 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -15.521 18.818 -2.998 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -16.771 19.602 -3.970 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -19.199 19.573 -1.384 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -18.855 20.029 -3.055 1.00 0.00 H new ATOM 27 N LYS A 2 -12.180 15.962 -1.945 1.00 0.00 N ATOM 28 CA LYS A 2 -12.530 14.630 -2.421 1.00 0.00 C ATOM 29 C LYS A 2 -11.249 13.883 -2.806 1.00 0.00 C ATOM 30 O LYS A 2 -10.914 13.773 -3.984 1.00 0.00 O ATOM 31 CB LYS A 2 -13.505 14.760 -3.609 1.00 0.00 C ATOM 32 CG LYS A 2 -14.417 13.525 -3.699 1.00 0.00 C ATOM 33 CD LYS A 2 -13.610 12.289 -4.119 1.00 0.00 C ATOM 34 CE LYS A 2 -14.557 11.125 -4.435 1.00 0.00 C ATOM 35 NZ LYS A 2 -15.278 11.346 -5.703 1.00 0.00 N ATOM 0 H LYS A 2 -11.449 16.419 -2.489 1.00 0.00 H new ATOM 0 HA LYS A 2 -13.029 14.056 -1.640 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -14.111 15.658 -3.492 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -12.944 14.872 -4.536 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -14.892 13.346 -2.735 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -15.215 13.707 -4.419 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -13.002 12.522 -4.994 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -12.924 12.004 -3.321 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -13.988 10.197 -4.495 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -15.274 11.007 -3.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -15.694 10.449 -6.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -16.034 12.045 -5.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -14.615 11.700 -6.422 1.00 0.00 H new ATOM 49 N ARG A 3 -10.533 13.373 -1.797 1.00 0.00 N ATOM 50 CA ARG A 3 -9.297 12.633 -2.013 1.00 0.00 C ATOM 51 C ARG A 3 -9.025 11.753 -0.790 1.00 0.00 C ATOM 52 O ARG A 3 -8.011 11.907 -0.112 1.00 0.00 O ATOM 53 CB ARG A 3 -8.150 13.624 -2.268 1.00 0.00 C ATOM 54 CG ARG A 3 -6.974 12.901 -2.935 1.00 0.00 C ATOM 55 CD ARG A 3 -5.889 13.917 -3.300 1.00 0.00 C ATOM 56 NE ARG A 3 -4.820 13.286 -4.084 1.00 0.00 N ATOM 57 CZ ARG A 3 -3.790 13.974 -4.610 1.00 0.00 C ATOM 58 NH1 ARG A 3 -3.684 15.293 -4.398 1.00 0.00 N ATOM 59 NH2 ARG A 3 -2.870 13.338 -5.347 1.00 0.00 N ATOM 0 H ARG A 3 -10.797 13.464 -0.816 1.00 0.00 H new ATOM 0 HA ARG A 3 -9.381 11.987 -2.887 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -8.496 14.438 -2.905 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -7.827 14.070 -1.327 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -6.568 12.146 -2.261 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -7.314 12.380 -3.830 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -6.329 14.735 -3.870 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -5.471 14.351 -2.391 1.00 0.00 H new ATOM 0 HE ARG A 3 -4.860 12.278 -4.237 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -4.385 15.777 -3.837 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -2.902 15.813 -4.798 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -2.951 12.334 -5.509 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -2.088 13.858 -5.747 1.00 0.00 H new ATOM 73 N GLN A 4 -9.953 10.831 -0.515 1.00 0.00 N ATOM 74 CA GLN A 4 -9.856 9.934 0.628 1.00 0.00 C ATOM 75 C GLN A 4 -8.759 8.890 0.393 1.00 0.00 C ATOM 76 O GLN A 4 -8.238 8.762 -0.719 1.00 0.00 O ATOM 77 CB GLN A 4 -11.227 9.269 0.833 1.00 0.00 C ATOM 78 CG GLN A 4 -11.302 8.593 2.208 1.00 0.00 C ATOM 79 CD GLN A 4 -12.751 8.346 2.612 1.00 0.00 C ATOM 80 OE1 GLN A 4 -13.247 7.229 2.498 1.00 0.00 O ATOM 81 NE2 GLN A 4 -13.429 9.391 3.085 1.00 0.00 N ATOM 0 H GLN A 4 -10.790 10.690 -1.081 1.00 0.00 H new ATOM 0 HA GLN A 4 -9.585 10.489 1.526 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -12.016 10.016 0.746 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -11.400 8.531 0.050 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -10.761 7.647 2.183 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -10.814 9.220 2.954 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -12.975 10.301 3.162 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -14.402 9.281 3.370 1.00 0.00 H new ATOM 90 N ALA A 5 -8.412 8.141 1.449 1.00 0.00 N ATOM 91 CA ALA A 5 -7.404 7.095 1.367 1.00 0.00 C ATOM 92 C ALA A 5 -7.927 5.934 0.513 1.00 0.00 C ATOM 93 O ALA A 5 -9.038 5.997 -0.014 1.00 0.00 O ATOM 94 CB ALA A 5 -7.063 6.617 2.780 1.00 0.00 C ATOM 0 H ALA A 5 -8.824 8.248 2.376 1.00 0.00 H new ATOM 0 HA ALA A 5 -6.502 7.485 0.897 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -6.308 5.833 2.726 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -6.677 7.453 3.364 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -7.961 6.224 3.258 1.00 0.00 H new ATOM 100 N TRP A 6 -7.123 4.874 0.377 1.00 0.00 N ATOM 101 CA TRP A 6 -7.514 3.707 -0.401 1.00 0.00 C ATOM 102 C TRP A 6 -8.622 2.942 0.325 1.00 0.00 C ATOM 103 O TRP A 6 -8.994 3.292 1.446 1.00 0.00 O ATOM 104 CB TRP A 6 -6.301 2.799 -0.613 1.00 0.00 C ATOM 105 CG TRP A 6 -5.133 3.423 -1.316 1.00 0.00 C ATOM 106 CD1 TRP A 6 -5.161 4.528 -2.083 1.00 0.00 C ATOM 107 CD2 TRP A 6 -3.745 2.976 -1.337 1.00 0.00 C ATOM 108 NE1 TRP A 6 -3.910 4.817 -2.577 1.00 0.00 N ATOM 109 CE2 TRP A 6 -2.985 3.884 -2.142 1.00 0.00 C ATOM 110 CE3 TRP A 6 -3.044 1.893 -0.759 1.00 0.00 C ATOM 111 CZ2 TRP A 6 -1.612 3.726 -2.355 1.00 0.00 C ATOM 112 CZ3 TRP A 6 -1.659 1.733 -0.971 1.00 0.00 C ATOM 113 CH2 TRP A 6 -0.947 2.648 -1.765 1.00 0.00 C ATOM 0 H TRP A 6 -6.197 4.806 0.799 1.00 0.00 H new ATOM 0 HA TRP A 6 -7.890 4.033 -1.371 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.966 2.440 0.360 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -6.620 1.926 -1.183 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -6.048 5.111 -2.284 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -3.694 5.610 -3.181 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -3.576 1.179 -0.147 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -1.071 4.430 -2.970 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -1.141 0.900 -0.519 1.00 0.00 H new ATOM 0 HH2 TRP A 6 0.114 2.518 -1.919 1.00 0.00 H new ATOM 124 N LEU A 7 -9.145 1.893 -0.317 1.00 0.00 N ATOM 125 CA LEU A 7 -10.200 1.079 0.266 1.00 0.00 C ATOM 126 C LEU A 7 -9.599 0.128 1.311 1.00 0.00 C ATOM 127 O LEU A 7 -8.390 -0.109 1.321 1.00 0.00 O ATOM 128 CB LEU A 7 -10.962 0.322 -0.837 1.00 0.00 C ATOM 129 CG LEU A 7 -10.003 -0.506 -1.709 1.00 0.00 C ATOM 130 CD1 LEU A 7 -10.616 -1.884 -1.956 1.00 0.00 C ATOM 131 CD2 LEU A 7 -9.785 0.191 -3.058 1.00 0.00 C ATOM 0 H LEU A 7 -8.849 1.592 -1.245 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.922 1.719 0.773 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -11.705 -0.335 -0.384 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -11.504 1.032 -1.461 1.00 0.00 H new ATOM 0 HG LEU A 7 -9.047 -0.605 -1.195 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -9.941 -2.477 -2.574 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -10.773 -2.389 -1.003 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -11.572 -1.771 -2.468 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -9.105 -0.403 -3.669 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -10.740 0.293 -3.573 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -9.355 1.179 -2.892 1.00 0.00 H new ATOM 143 N TRP A 8 -10.454 -0.393 2.200 1.00 0.00 N ATOM 144 CA TRP A 8 -10.025 -1.243 3.307 1.00 0.00 C ATOM 145 C TRP A 8 -9.184 -2.438 2.834 1.00 0.00 C ATOM 146 O TRP A 8 -8.228 -2.811 3.507 1.00 0.00 O ATOM 147 CB TRP A 8 -11.258 -1.712 4.094 1.00 0.00 C ATOM 148 CG TRP A 8 -12.014 -2.855 3.486 1.00 0.00 C ATOM 149 CD1 TRP A 8 -11.930 -4.138 3.877 1.00 0.00 C ATOM 150 CD2 TRP A 8 -12.976 -2.851 2.383 1.00 0.00 C ATOM 151 NE1 TRP A 8 -12.749 -4.940 3.120 1.00 0.00 N ATOM 152 CE2 TRP A 8 -13.426 -4.194 2.173 1.00 0.00 C ATOM 153 CE3 TRP A 8 -13.519 -1.857 1.533 1.00 0.00 C ATOM 154 CZ2 TRP A 8 -14.350 -4.530 1.181 1.00 0.00 C ATOM 155 CZ3 TRP A 8 -14.454 -2.194 0.530 1.00 0.00 C ATOM 156 CH2 TRP A 8 -14.866 -3.527 0.356 1.00 0.00 C ATOM 0 H TRP A 8 -11.461 -0.235 2.168 1.00 0.00 H new ATOM 0 HA TRP A 8 -9.380 -0.654 3.958 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -10.940 -2.001 5.096 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -11.938 -0.868 4.207 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -11.301 -4.492 4.681 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -12.845 -5.948 3.240 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -13.214 -0.828 1.653 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -14.663 -5.556 1.053 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -14.856 -1.421 -0.109 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -15.581 -3.776 -0.415 1.00 0.00 H new ATOM 167 N GLU A 9 -9.534 -3.044 1.692 1.00 0.00 N ATOM 168 CA GLU A 9 -8.803 -4.206 1.191 1.00 0.00 C ATOM 169 C GLU A 9 -7.357 -3.825 0.879 1.00 0.00 C ATOM 170 O GLU A 9 -6.427 -4.461 1.370 1.00 0.00 O ATOM 171 CB GLU A 9 -9.487 -4.764 -0.063 1.00 0.00 C ATOM 172 CG GLU A 9 -10.961 -5.051 0.224 1.00 0.00 C ATOM 173 CD GLU A 9 -11.610 -5.773 -0.948 1.00 0.00 C ATOM 174 OE1 GLU A 9 -11.645 -5.164 -2.039 1.00 0.00 O ATOM 175 OE2 GLU A 9 -12.057 -6.919 -0.731 1.00 0.00 O ATOM 0 H GLU A 9 -10.314 -2.749 1.104 1.00 0.00 H new ATOM 0 HA GLU A 9 -8.803 -4.978 1.961 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -9.401 -4.050 -0.882 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -8.987 -5.678 -0.383 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -11.049 -5.658 1.125 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -11.487 -4.116 0.417 1.00 0.00 H new ATOM 182 N GLU A 10 -7.171 -2.787 0.058 1.00 0.00 N ATOM 183 CA GLU A 10 -5.845 -2.338 -0.333 1.00 0.00 C ATOM 184 C GLU A 10 -5.057 -1.886 0.899 1.00 0.00 C ATOM 185 O GLU A 10 -3.876 -2.203 1.034 1.00 0.00 O ATOM 186 CB GLU A 10 -5.982 -1.197 -1.347 1.00 0.00 C ATOM 187 CG GLU A 10 -4.724 -1.120 -2.209 1.00 0.00 C ATOM 188 CD GLU A 10 -4.914 -0.148 -3.366 1.00 0.00 C ATOM 189 OE1 GLU A 10 -5.363 0.984 -3.092 1.00 0.00 O ATOM 190 OE2 GLU A 10 -4.603 -0.552 -4.508 1.00 0.00 O ATOM 0 H GLU A 10 -7.933 -2.243 -0.348 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.298 -3.159 -0.796 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.856 -1.360 -1.977 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -6.136 -0.252 -0.827 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.879 -0.803 -1.598 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.483 -2.110 -2.597 1.00 0.00 H new ATOM 197 N ASP A 11 -5.719 -1.150 1.796 1.00 0.00 N ATOM 198 CA ASP A 11 -5.098 -0.660 3.018 1.00 0.00 C ATOM 199 C ASP A 11 -4.614 -1.839 3.874 1.00 0.00 C ATOM 200 O ASP A 11 -3.509 -1.810 4.419 1.00 0.00 O ATOM 201 CB ASP A 11 -6.123 0.189 3.774 1.00 0.00 C ATOM 202 CG ASP A 11 -5.538 0.756 5.057 1.00 0.00 C ATOM 203 OD1 ASP A 11 -4.401 1.262 4.990 1.00 0.00 O ATOM 204 OD2 ASP A 11 -6.242 0.669 6.087 1.00 0.00 O ATOM 0 H ASP A 11 -6.697 -0.881 1.691 1.00 0.00 H new ATOM 0 HA ASP A 11 -4.228 -0.047 2.782 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -6.463 1.005 3.136 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -6.998 -0.418 4.009 1.00 0.00 H new ATOM 209 N LYS A 12 -5.446 -2.882 3.984 1.00 0.00 N ATOM 210 CA LYS A 12 -5.105 -4.074 4.747 1.00 0.00 C ATOM 211 C LYS A 12 -3.914 -4.779 4.091 1.00 0.00 C ATOM 212 O LYS A 12 -2.975 -5.193 4.779 1.00 0.00 O ATOM 213 CB LYS A 12 -6.336 -4.995 4.800 1.00 0.00 C ATOM 214 CG LYS A 12 -6.032 -6.277 5.588 1.00 0.00 C ATOM 215 CD LYS A 12 -5.659 -5.932 7.035 1.00 0.00 C ATOM 216 CE LYS A 12 -5.960 -7.124 7.950 1.00 0.00 C ATOM 217 NZ LYS A 12 -5.252 -8.338 7.502 1.00 0.00 N ATOM 0 H LYS A 12 -6.367 -2.917 3.547 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.820 -3.808 5.765 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -7.169 -4.468 5.265 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -6.646 -5.252 3.787 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.901 -6.935 5.576 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.214 -6.819 5.113 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.602 -5.674 7.095 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -6.220 -5.058 7.366 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.664 -6.884 8.971 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.034 -7.312 7.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.265 -9.048 8.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.724 -8.724 6.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.267 -8.099 7.268 1.00 0.00 H new ATOM 231 N ASN A 13 -3.958 -4.912 2.758 1.00 0.00 N ATOM 232 CA ASN A 13 -2.897 -5.561 1.999 1.00 0.00 C ATOM 233 C ASN A 13 -1.578 -4.812 2.188 1.00 0.00 C ATOM 234 O ASN A 13 -0.526 -5.435 2.276 1.00 0.00 O ATOM 235 CB ASN A 13 -3.277 -5.604 0.514 1.00 0.00 C ATOM 236 CG ASN A 13 -4.446 -6.555 0.262 1.00 0.00 C ATOM 237 OD1 ASN A 13 -4.747 -7.413 1.089 1.00 0.00 O ATOM 238 ND2 ASN A 13 -5.103 -6.404 -0.888 1.00 0.00 N ATOM 0 H ASN A 13 -4.730 -4.572 2.184 1.00 0.00 H new ATOM 0 HA ASN A 13 -2.770 -6.581 2.363 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -3.542 -4.602 0.176 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -2.416 -5.921 -0.074 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -5.890 -7.014 -1.110 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -4.819 -5.678 -1.546 1.00 0.00 H new ATOM 245 N LEU A 14 -1.638 -3.477 2.248 1.00 0.00 N ATOM 246 CA LEU A 14 -0.448 -2.659 2.424 1.00 0.00 C ATOM 247 C LEU A 14 0.238 -3.011 3.748 1.00 0.00 C ATOM 248 O LEU A 14 1.424 -3.338 3.761 1.00 0.00 O ATOM 249 CB LEU A 14 -0.848 -1.175 2.376 1.00 0.00 C ATOM 250 CG LEU A 14 0.392 -0.271 2.433 1.00 0.00 C ATOM 251 CD1 LEU A 14 1.237 -0.443 1.164 1.00 0.00 C ATOM 252 CD2 LEU A 14 -0.059 1.188 2.546 1.00 0.00 C ATOM 0 H LEU A 14 -2.505 -2.945 2.176 1.00 0.00 H new ATOM 0 HA LEU A 14 0.263 -2.854 1.621 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.407 -0.974 1.462 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.509 -0.945 3.212 1.00 0.00 H new ATOM 0 HG LEU A 14 0.995 -0.547 3.298 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.112 0.204 1.219 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.558 -1.481 1.079 1.00 0.00 H new ATOM 0 HD13 LEU A 14 0.642 -0.174 0.291 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.816 1.837 2.587 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -0.665 1.450 1.678 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.649 1.317 3.453 1.00 0.00 H new ATOM 264 N ARG A 15 -0.508 -2.947 4.861 1.00 0.00 N ATOM 265 CA ARG A 15 0.040 -3.256 6.179 1.00 0.00 C ATOM 266 C ARG A 15 0.625 -4.666 6.199 1.00 0.00 C ATOM 267 O ARG A 15 1.819 -4.838 6.428 1.00 0.00 O ATOM 268 CB ARG A 15 -1.060 -3.142 7.241 1.00 0.00 C ATOM 269 CG ARG A 15 -1.298 -1.680 7.611 1.00 0.00 C ATOM 270 CD ARG A 15 -2.218 -1.611 8.834 1.00 0.00 C ATOM 271 NE ARG A 15 -2.939 -0.334 8.878 1.00 0.00 N ATOM 272 CZ ARG A 15 -4.025 -0.081 8.130 1.00 0.00 C ATOM 273 NH1 ARG A 15 -4.504 -1.013 7.299 1.00 0.00 N ATOM 274 NH2 ARG A 15 -4.633 1.105 8.211 1.00 0.00 N ATOM 0 H ARG A 15 -1.493 -2.683 4.869 1.00 0.00 H new ATOM 0 HA ARG A 15 0.834 -2.542 6.399 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.983 -3.583 6.865 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -0.776 -3.706 8.129 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.349 -1.188 7.827 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.748 -1.149 6.772 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -2.931 -2.435 8.804 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -1.630 -1.732 9.744 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.600 0.395 9.506 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.044 -1.921 7.231 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.329 -0.816 6.733 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.273 1.821 8.842 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.458 1.295 7.642 1.00 0.00 H new ATOM 288 N SER A 16 -0.228 -5.672 5.974 1.00 0.00 N ATOM 289 CA SER A 16 0.185 -7.068 6.024 1.00 0.00 C ATOM 290 C SER A 16 1.371 -7.323 5.095 1.00 0.00 C ATOM 291 O SER A 16 2.331 -7.978 5.489 1.00 0.00 O ATOM 292 CB SER A 16 -1.001 -7.960 5.646 1.00 0.00 C ATOM 293 OG SER A 16 -1.498 -7.589 4.378 1.00 0.00 O ATOM 0 H SER A 16 -1.215 -5.537 5.754 1.00 0.00 H new ATOM 0 HA SER A 16 0.506 -7.306 7.038 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.691 -9.005 5.633 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.788 -7.870 6.395 1.00 0.00 H new ATOM 0 HG SER A 16 -2.046 -6.781 4.465 1.00 0.00 H new ATOM 299 N GLY A 17 1.299 -6.812 3.866 1.00 0.00 N ATOM 300 CA GLY A 17 2.343 -7.013 2.880 1.00 0.00 C ATOM 301 C GLY A 17 3.682 -6.480 3.374 1.00 0.00 C ATOM 302 O GLY A 17 4.647 -7.235 3.472 1.00 0.00 O ATOM 0 H GLY A 17 0.515 -6.250 3.534 1.00 0.00 H new ATOM 0 HA2 GLY A 17 2.433 -8.076 2.654 1.00 0.00 H new ATOM 0 HA3 GLY A 17 2.070 -6.512 1.951 1.00 0.00 H new ATOM 306 N VAL A 18 3.748 -5.182 3.676 1.00 0.00 N ATOM 307 CA VAL A 18 4.987 -4.556 4.114 1.00 0.00 C ATOM 308 C VAL A 18 5.511 -5.233 5.386 1.00 0.00 C ATOM 309 O VAL A 18 6.714 -5.438 5.522 1.00 0.00 O ATOM 310 CB VAL A 18 4.749 -3.055 4.335 1.00 0.00 C ATOM 311 CG1 VAL A 18 6.014 -2.414 4.914 1.00 0.00 C ATOM 312 CG2 VAL A 18 4.412 -2.385 2.996 1.00 0.00 C ATOM 0 H VAL A 18 2.952 -4.546 3.623 1.00 0.00 H new ATOM 0 HA VAL A 18 5.748 -4.677 3.343 1.00 0.00 H new ATOM 0 HB VAL A 18 3.920 -2.922 5.030 1.00 0.00 H new ATOM 0 HG11 VAL A 18 5.843 -1.349 5.070 1.00 0.00 H new ATOM 0 HG12 VAL A 18 6.258 -2.886 5.866 1.00 0.00 H new ATOM 0 HG13 VAL A 18 6.842 -2.551 4.219 1.00 0.00 H new ATOM 0 HG21 VAL A 18 4.243 -1.320 3.154 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.241 -2.522 2.302 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.512 -2.837 2.579 1.00 0.00 H new ATOM 322 N ARG A 19 4.615 -5.583 6.316 1.00 0.00 N ATOM 323 CA ARG A 19 5.011 -6.234 7.559 1.00 0.00 C ATOM 324 C ARG A 19 5.628 -7.607 7.274 1.00 0.00 C ATOM 325 O ARG A 19 6.650 -7.958 7.860 1.00 0.00 O ATOM 326 CB ARG A 19 3.789 -6.383 8.471 1.00 0.00 C ATOM 327 CG ARG A 19 3.471 -5.042 9.137 1.00 0.00 C ATOM 328 CD ARG A 19 2.139 -5.148 9.883 1.00 0.00 C ATOM 329 NE ARG A 19 1.923 -3.982 10.750 1.00 0.00 N ATOM 330 CZ ARG A 19 2.440 -3.879 11.990 1.00 0.00 C ATOM 331 NH1 ARG A 19 3.280 -4.814 12.453 1.00 0.00 N ATOM 332 NH2 ARG A 19 2.111 -2.837 12.763 1.00 0.00 N ATOM 0 H ARG A 19 3.611 -5.424 6.226 1.00 0.00 H new ATOM 0 HA ARG A 19 5.760 -5.619 8.057 1.00 0.00 H new ATOM 0 HB2 ARG A 19 2.931 -6.724 7.892 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.981 -7.140 9.231 1.00 0.00 H new ATOM 0 HG2 ARG A 19 4.267 -4.769 9.829 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.418 -4.254 8.386 1.00 0.00 H new ATOM 0 HD2 ARG A 19 1.322 -5.228 9.165 1.00 0.00 H new ATOM 0 HD3 ARG A 19 2.126 -6.058 10.483 1.00 0.00 H new ATOM 0 HE ARG A 19 1.354 -3.213 10.396 1.00 0.00 H new ATOM 0 HH11 ARG A 19 3.531 -5.609 11.866 1.00 0.00 H new ATOM 0 HH12 ARG A 19 3.668 -4.731 13.393 1.00 0.00 H new ATOM 0 HH21 ARG A 19 1.471 -2.124 12.413 1.00 0.00 H new ATOM 0 HH22 ARG A 19 2.500 -2.756 13.702 1.00 0.00 H new ATOM 346 N LYS A 20 5.001 -8.383 6.381 1.00 0.00 N ATOM 347 CA LYS A 20 5.472 -9.722 6.047 1.00 0.00 C ATOM 348 C LYS A 20 6.812 -9.660 5.317 1.00 0.00 C ATOM 349 O LYS A 20 7.754 -10.350 5.700 1.00 0.00 O ATOM 350 CB LYS A 20 4.425 -10.426 5.174 1.00 0.00 C ATOM 351 CG LYS A 20 3.300 -10.982 6.056 1.00 0.00 C ATOM 352 CD LYS A 20 2.068 -11.311 5.199 1.00 0.00 C ATOM 353 CE LYS A 20 2.439 -12.306 4.091 1.00 0.00 C ATOM 354 NZ LYS A 20 1.244 -12.717 3.331 1.00 0.00 N ATOM 0 H LYS A 20 4.161 -8.099 5.877 1.00 0.00 H new ATOM 0 HA LYS A 20 5.616 -10.286 6.969 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.016 -9.726 4.446 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.892 -11.235 4.612 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.642 -11.878 6.573 1.00 0.00 H new ATOM 0 HG3 LYS A 20 3.035 -10.254 6.822 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.282 -11.732 5.826 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.669 -10.398 4.758 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.165 -11.852 3.417 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.916 -13.183 4.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.515 -13.415 2.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.549 -13.140 3.979 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.824 -11.886 2.868 1.00 0.00 H new ATOM 368 N TYR A 21 6.890 -8.846 4.257 1.00 0.00 N ATOM 369 CA TYR A 21 8.095 -8.741 3.447 1.00 0.00 C ATOM 370 C TYR A 21 8.931 -7.538 3.896 1.00 0.00 C ATOM 371 O TYR A 21 9.833 -7.696 4.716 1.00 0.00 O ATOM 372 CB TYR A 21 7.690 -8.658 1.971 1.00 0.00 C ATOM 373 CG TYR A 21 6.868 -9.856 1.534 1.00 0.00 C ATOM 374 CD1 TYR A 21 7.498 -11.093 1.308 1.00 0.00 C ATOM 375 CD2 TYR A 21 5.473 -9.744 1.387 1.00 0.00 C ATOM 376 CE1 TYR A 21 6.735 -12.213 0.937 1.00 0.00 C ATOM 377 CE2 TYR A 21 4.711 -10.864 1.018 1.00 0.00 C ATOM 378 CZ TYR A 21 5.341 -12.099 0.794 1.00 0.00 C ATOM 379 OH TYR A 21 4.599 -13.189 0.442 1.00 0.00 O ATOM 0 H TYR A 21 6.124 -8.250 3.944 1.00 0.00 H new ATOM 0 HA TYR A 21 8.723 -9.622 3.577 1.00 0.00 H new ATOM 0 HB2 TYR A 21 7.117 -7.746 1.804 1.00 0.00 H new ATOM 0 HB3 TYR A 21 8.586 -8.589 1.354 1.00 0.00 H new ATOM 0 HD1 TYR A 21 8.569 -11.182 1.420 1.00 0.00 H new ATOM 0 HD2 TYR A 21 4.988 -8.795 1.558 1.00 0.00 H new ATOM 0 HE1 TYR A 21 7.220 -13.162 0.762 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.640 -10.776 0.906 1.00 0.00 H new ATOM 0 HH TYR A 21 3.653 -12.937 0.388 1.00 0.00 H new ATOM 389 N GLY A 22 8.645 -6.341 3.366 1.00 0.00 N ATOM 390 CA GLY A 22 9.389 -5.145 3.736 1.00 0.00 C ATOM 391 C GLY A 22 9.263 -4.073 2.660 1.00 0.00 C ATOM 392 O GLY A 22 8.774 -4.340 1.561 1.00 0.00 O ATOM 0 H GLY A 22 7.905 -6.183 2.682 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.017 -4.759 4.685 1.00 0.00 H new ATOM 0 HA3 GLY A 22 10.439 -5.396 3.884 1.00 0.00 H new ATOM 396 N GLU A 23 9.715 -2.855 2.984 1.00 0.00 N ATOM 397 CA GLU A 23 9.674 -1.734 2.058 1.00 0.00 C ATOM 398 C GLU A 23 10.775 -1.890 1.011 1.00 0.00 C ATOM 399 O GLU A 23 11.765 -2.582 1.242 1.00 0.00 O ATOM 400 CB GLU A 23 9.862 -0.425 2.831 1.00 0.00 C ATOM 401 CG GLU A 23 8.710 -0.228 3.822 1.00 0.00 C ATOM 402 CD GLU A 23 8.867 1.082 4.587 1.00 0.00 C ATOM 403 OE1 GLU A 23 9.217 2.088 3.930 1.00 0.00 O ATOM 404 OE2 GLU A 23 8.630 1.052 5.815 1.00 0.00 O ATOM 0 H GLU A 23 10.116 -2.627 3.894 1.00 0.00 H new ATOM 0 HA GLU A 23 8.708 -1.714 1.553 1.00 0.00 H new ATOM 0 HB2 GLU A 23 10.812 -0.442 3.365 1.00 0.00 H new ATOM 0 HB3 GLU A 23 9.902 0.414 2.136 1.00 0.00 H new ATOM 0 HG2 GLU A 23 7.760 -0.229 3.287 1.00 0.00 H new ATOM 0 HG3 GLU A 23 8.682 -1.062 4.523 1.00 0.00 H new ATOM 411 N GLY A 24 10.594 -1.240 -0.142 1.00 0.00 N ATOM 412 CA GLY A 24 11.567 -1.282 -1.222 1.00 0.00 C ATOM 413 C GLY A 24 11.265 -2.457 -2.139 1.00 0.00 C ATOM 414 O GLY A 24 11.319 -2.326 -3.362 1.00 0.00 O ATOM 0 H GLY A 24 9.771 -0.674 -0.347 1.00 0.00 H new ATOM 0 HA2 GLY A 24 11.538 -0.350 -1.787 1.00 0.00 H new ATOM 0 HA3 GLY A 24 12.573 -1.376 -0.814 1.00 0.00 H new ATOM 418 N ASN A 25 10.940 -3.605 -1.543 1.00 0.00 N ATOM 419 CA ASN A 25 10.621 -4.810 -2.293 1.00 0.00 C ATOM 420 C ASN A 25 9.153 -4.759 -2.724 1.00 0.00 C ATOM 421 O ASN A 25 8.376 -5.667 -2.431 1.00 0.00 O ATOM 422 CB ASN A 25 10.910 -6.038 -1.422 1.00 0.00 C ATOM 423 CG ASN A 25 10.779 -7.329 -2.227 1.00 0.00 C ATOM 424 OD1 ASN A 25 10.616 -7.296 -3.446 1.00 0.00 O ATOM 425 ND2 ASN A 25 10.855 -8.471 -1.542 1.00 0.00 N ATOM 0 H ASN A 25 10.892 -3.721 -0.531 1.00 0.00 H new ATOM 0 HA ASN A 25 11.237 -4.878 -3.190 1.00 0.00 H new ATOM 0 HB2 ASN A 25 11.916 -5.965 -1.008 1.00 0.00 H new ATOM 0 HB3 ASN A 25 10.219 -6.060 -0.579 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.777 -9.364 -2.029 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.991 -8.451 -0.531 1.00 0.00 H new ATOM 432 N TRP A 26 8.782 -3.681 -3.418 1.00 0.00 N ATOM 433 CA TRP A 26 7.416 -3.476 -3.867 1.00 0.00 C ATOM 434 C TRP A 26 7.069 -4.445 -4.997 1.00 0.00 C ATOM 435 O TRP A 26 5.898 -4.736 -5.219 1.00 0.00 O ATOM 436 CB TRP A 26 7.257 -2.022 -4.308 1.00 0.00 C ATOM 437 CG TRP A 26 7.561 -1.032 -3.226 1.00 0.00 C ATOM 438 CD1 TRP A 26 8.588 -0.165 -3.220 1.00 0.00 C ATOM 439 CD2 TRP A 26 6.856 -0.806 -1.966 1.00 0.00 C ATOM 440 NE1 TRP A 26 8.592 0.585 -2.068 1.00 0.00 N ATOM 441 CE2 TRP A 26 7.534 0.231 -1.249 1.00 0.00 C ATOM 442 CE3 TRP A 26 5.716 -1.371 -1.347 1.00 0.00 C ATOM 443 CZ2 TRP A 26 7.106 0.679 0.004 1.00 0.00 C ATOM 444 CZ3 TRP A 26 5.279 -0.918 -0.084 1.00 0.00 C ATOM 445 CH2 TRP A 26 5.973 0.103 0.590 1.00 0.00 C ATOM 0 H TRP A 26 9.422 -2.932 -3.680 1.00 0.00 H new ATOM 0 HA TRP A 26 6.723 -3.677 -3.050 1.00 0.00 H new ATOM 0 HB2 TRP A 26 7.915 -1.834 -5.156 1.00 0.00 H new ATOM 0 HB3 TRP A 26 6.236 -1.866 -4.656 1.00 0.00 H new ATOM 0 HD1 TRP A 26 9.313 -0.070 -4.014 1.00 0.00 H new ATOM 0 HE1 TRP A 26 9.281 1.304 -1.847 1.00 0.00 H new ATOM 0 HE3 TRP A 26 5.173 -2.159 -1.848 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 7.645 1.463 0.515 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 4.404 -1.359 0.369 1.00 0.00 H new ATOM 0 HH2 TRP A 26 5.632 0.442 1.557 1.00 0.00 H new ATOM 456 N SER A 27 8.089 -4.946 -5.707 1.00 0.00 N ATOM 457 CA SER A 27 7.885 -5.892 -6.792 1.00 0.00 C ATOM 458 C SER A 27 7.097 -7.105 -6.289 1.00 0.00 C ATOM 459 O SER A 27 6.102 -7.495 -6.896 1.00 0.00 O ATOM 460 CB SER A 27 9.246 -6.320 -7.344 1.00 0.00 C ATOM 461 OG SER A 27 10.011 -5.175 -7.653 1.00 0.00 O ATOM 0 H SER A 27 9.066 -4.705 -5.541 1.00 0.00 H new ATOM 0 HA SER A 27 7.309 -5.422 -7.589 1.00 0.00 H new ATOM 0 HB2 SER A 27 9.770 -6.934 -6.612 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.112 -6.932 -8.236 1.00 0.00 H new ATOM 0 HG SER A 27 10.883 -5.450 -8.005 1.00 0.00 H new ATOM 467 N LYS A 28 7.546 -7.698 -5.174 1.00 0.00 N ATOM 468 CA LYS A 28 6.884 -8.858 -4.596 1.00 0.00 C ATOM 469 C LYS A 28 5.514 -8.458 -4.055 1.00 0.00 C ATOM 470 O LYS A 28 4.537 -9.165 -4.274 1.00 0.00 O ATOM 471 CB LYS A 28 7.757 -9.447 -3.478 1.00 0.00 C ATOM 472 CG LYS A 28 8.545 -10.655 -4.002 1.00 0.00 C ATOM 473 CD LYS A 28 9.506 -10.222 -5.117 1.00 0.00 C ATOM 474 CE LYS A 28 10.425 -11.388 -5.497 1.00 0.00 C ATOM 475 NZ LYS A 28 9.664 -12.497 -6.100 1.00 0.00 N ATOM 0 H LYS A 28 8.369 -7.386 -4.658 1.00 0.00 H new ATOM 0 HA LYS A 28 6.743 -9.617 -5.366 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.445 -8.688 -3.106 1.00 0.00 H new ATOM 0 HB3 LYS A 28 7.131 -9.748 -2.638 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.106 -11.113 -3.187 1.00 0.00 H new ATOM 0 HG3 LYS A 28 7.856 -11.411 -4.380 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.940 -9.894 -5.989 1.00 0.00 H new ATOM 0 HD3 LYS A 28 10.102 -9.371 -4.785 1.00 0.00 H new ATOM 0 HE2 LYS A 28 11.184 -11.042 -6.198 1.00 0.00 H new ATOM 0 HE3 LYS A 28 10.949 -11.744 -4.610 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 10.324 -13.211 -6.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 9.052 -12.931 -5.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.078 -12.133 -6.878 1.00 0.00 H new ATOM 489 N ILE A 29 5.447 -7.325 -3.346 1.00 0.00 N ATOM 490 CA ILE A 29 4.197 -6.838 -2.769 1.00 0.00 C ATOM 491 C ILE A 29 3.106 -6.779 -3.846 1.00 0.00 C ATOM 492 O ILE A 29 1.999 -7.270 -3.635 1.00 0.00 O ATOM 493 CB ILE A 29 4.437 -5.447 -2.149 1.00 0.00 C ATOM 494 CG1 ILE A 29 5.408 -5.551 -0.953 1.00 0.00 C ATOM 495 CG2 ILE A 29 3.109 -4.835 -1.696 1.00 0.00 C ATOM 496 CD1 ILE A 29 4.689 -6.075 0.295 1.00 0.00 C ATOM 0 H ILE A 29 6.252 -6.727 -3.159 1.00 0.00 H new ATOM 0 HA ILE A 29 3.860 -7.520 -1.989 1.00 0.00 H new ATOM 0 HB ILE A 29 4.883 -4.802 -2.906 1.00 0.00 H new ATOM 0 HG12 ILE A 29 6.234 -6.216 -1.207 1.00 0.00 H new ATOM 0 HG13 ILE A 29 5.839 -4.572 -0.744 1.00 0.00 H new ATOM 0 HG21 ILE A 29 3.291 -3.853 -1.260 1.00 0.00 H new ATOM 0 HG22 ILE A 29 2.444 -4.734 -2.554 1.00 0.00 H new ATOM 0 HG23 ILE A 29 2.645 -5.482 -0.952 1.00 0.00 H new ATOM 0 HD11 ILE A 29 5.396 -6.139 1.122 1.00 0.00 H new ATOM 0 HD12 ILE A 29 3.879 -5.395 0.561 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.280 -7.064 0.091 1.00 0.00 H new ATOM 508 N LEU A 30 3.426 -6.178 -4.999 1.00 0.00 N ATOM 509 CA LEU A 30 2.477 -6.045 -6.102 1.00 0.00 C ATOM 510 C LEU A 30 2.078 -7.419 -6.653 1.00 0.00 C ATOM 511 O LEU A 30 1.000 -7.562 -7.231 1.00 0.00 O ATOM 512 CB LEU A 30 3.112 -5.194 -7.210 1.00 0.00 C ATOM 513 CG LEU A 30 3.134 -3.715 -6.796 1.00 0.00 C ATOM 514 CD1 LEU A 30 4.213 -2.978 -7.592 1.00 0.00 C ATOM 515 CD2 LEU A 30 1.770 -3.078 -7.080 1.00 0.00 C ATOM 0 H LEU A 30 4.343 -5.775 -5.189 1.00 0.00 H new ATOM 0 HA LEU A 30 1.574 -5.558 -5.735 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.127 -5.539 -7.407 1.00 0.00 H new ATOM 0 HB3 LEU A 30 2.550 -5.312 -8.136 1.00 0.00 H new ATOM 0 HG LEU A 30 3.352 -3.644 -5.730 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.229 -1.928 -7.298 1.00 0.00 H new ATOM 0 HD12 LEU A 30 5.185 -3.426 -7.388 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.995 -3.053 -8.657 1.00 0.00 H new ATOM 0 HD21 LEU A 30 1.790 -2.029 -6.785 1.00 0.00 H new ATOM 0 HD22 LEU A 30 1.549 -3.151 -8.145 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.999 -3.600 -6.513 1.00 0.00 H new ATOM 527 N LEU A 31 2.942 -8.424 -6.481 1.00 0.00 N ATOM 528 CA LEU A 31 2.679 -9.768 -6.969 1.00 0.00 C ATOM 529 C LEU A 31 1.723 -10.490 -6.014 1.00 0.00 C ATOM 530 O LEU A 31 0.718 -11.051 -6.443 1.00 0.00 O ATOM 531 CB LEU A 31 4.014 -10.526 -7.091 1.00 0.00 C ATOM 532 CG LEU A 31 4.014 -11.424 -8.338 1.00 0.00 C ATOM 533 CD1 LEU A 31 5.393 -12.067 -8.497 1.00 0.00 C ATOM 534 CD2 LEU A 31 2.956 -12.522 -8.200 1.00 0.00 C ATOM 0 H LEU A 31 3.837 -8.323 -6.002 1.00 0.00 H new ATOM 0 HA LEU A 31 2.206 -9.724 -7.950 1.00 0.00 H new ATOM 0 HB2 LEU A 31 4.838 -9.815 -7.148 1.00 0.00 H new ATOM 0 HB3 LEU A 31 4.177 -11.132 -6.200 1.00 0.00 H new ATOM 0 HG LEU A 31 3.783 -10.817 -9.213 1.00 0.00 H new ATOM 0 HD11 LEU A 31 5.397 -12.705 -9.381 1.00 0.00 H new ATOM 0 HD12 LEU A 31 6.147 -11.288 -8.608 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.619 -12.667 -7.615 1.00 0.00 H new ATOM 0 HD21 LEU A 31 2.966 -13.151 -9.090 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.176 -13.131 -7.323 1.00 0.00 H new ATOM 0 HD23 LEU A 31 1.972 -12.067 -8.089 1.00 0.00 H new ATOM 546 N HIS A 32 2.050 -10.479 -4.716 1.00 0.00 N ATOM 547 CA HIS A 32 1.256 -11.160 -3.703 1.00 0.00 C ATOM 548 C HIS A 32 -0.139 -10.539 -3.603 1.00 0.00 C ATOM 549 O HIS A 32 -1.132 -11.265 -3.562 1.00 0.00 O ATOM 550 CB HIS A 32 1.993 -11.091 -2.364 1.00 0.00 C ATOM 551 CG HIS A 32 3.379 -11.678 -2.449 1.00 0.00 C ATOM 552 ND1 HIS A 32 3.621 -12.972 -2.898 1.00 0.00 N ATOM 553 CD2 HIS A 32 4.619 -11.169 -2.162 1.00 0.00 C ATOM 554 CE1 HIS A 32 4.956 -13.156 -2.853 1.00 0.00 C ATOM 555 NE2 HIS A 32 5.625 -12.091 -2.412 1.00 0.00 N ATOM 0 H HIS A 32 2.870 -9.998 -4.346 1.00 0.00 H new ATOM 0 HA HIS A 32 1.125 -12.206 -3.982 1.00 0.00 H new ATOM 0 HB2 HIS A 32 2.059 -10.052 -2.040 1.00 0.00 H new ATOM 0 HB3 HIS A 32 1.419 -11.625 -1.607 1.00 0.00 H new ATOM 0 HD2 HIS A 32 4.792 -10.171 -1.787 1.00 0.00 H new ATOM 0 HE1 HIS A 32 5.437 -14.078 -3.146 1.00 0.00 H new ATOM 0 HE2 HIS A 32 6.631 -11.981 -2.288 1.00 0.00 H new ATOM 563 N TYR A 33 -0.214 -9.201 -3.569 1.00 0.00 N ATOM 564 CA TYR A 33 -1.489 -8.492 -3.501 1.00 0.00 C ATOM 565 C TYR A 33 -1.624 -7.617 -4.740 1.00 0.00 C ATOM 566 O TYR A 33 -0.718 -6.851 -5.055 1.00 0.00 O ATOM 567 CB TYR A 33 -1.551 -7.634 -2.233 1.00 0.00 C ATOM 568 CG TYR A 33 -0.964 -8.302 -1.011 1.00 0.00 C ATOM 569 CD1 TYR A 33 0.407 -8.171 -0.737 1.00 0.00 C ATOM 570 CD2 TYR A 33 -1.784 -9.049 -0.148 1.00 0.00 C ATOM 571 CE1 TYR A 33 0.959 -8.786 0.392 1.00 0.00 C ATOM 572 CE2 TYR A 33 -1.231 -9.661 0.989 1.00 0.00 C ATOM 573 CZ TYR A 33 0.141 -9.528 1.259 1.00 0.00 C ATOM 574 OH TYR A 33 0.681 -10.122 2.361 1.00 0.00 O ATOM 0 H TYR A 33 0.602 -8.589 -3.588 1.00 0.00 H new ATOM 0 HA TYR A 33 -2.310 -9.208 -3.465 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -1.021 -6.699 -2.413 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -2.591 -7.378 -2.030 1.00 0.00 H new ATOM 0 HD1 TYR A 33 1.036 -7.595 -1.399 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -2.838 -9.152 -0.359 1.00 0.00 H new ATOM 0 HE1 TYR A 33 2.015 -8.690 0.597 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -1.860 -10.233 1.655 1.00 0.00 H new ATOM 0 HH TYR A 33 0.006 -10.172 3.070 1.00 0.00 H new ATOM 584 N LYS A 34 -2.751 -7.732 -5.448 1.00 0.00 N ATOM 585 CA LYS A 34 -2.975 -6.964 -6.660 1.00 0.00 C ATOM 586 C LYS A 34 -3.589 -5.606 -6.321 1.00 0.00 C ATOM 587 O LYS A 34 -4.808 -5.487 -6.195 1.00 0.00 O ATOM 588 CB LYS A 34 -3.889 -7.757 -7.602 1.00 0.00 C ATOM 589 CG LYS A 34 -4.008 -7.022 -8.946 1.00 0.00 C ATOM 590 CD LYS A 34 -5.486 -6.826 -9.304 1.00 0.00 C ATOM 591 CE LYS A 34 -5.609 -5.902 -10.521 1.00 0.00 C ATOM 592 NZ LYS A 34 -5.334 -4.498 -10.157 1.00 0.00 N ATOM 0 H LYS A 34 -3.520 -8.353 -5.196 1.00 0.00 H new ATOM 0 HA LYS A 34 -2.023 -6.786 -7.159 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -3.487 -8.758 -7.758 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -4.875 -7.876 -7.153 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -3.508 -6.055 -8.887 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -3.508 -7.593 -9.728 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -5.948 -7.789 -9.520 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -6.021 -6.398 -8.456 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.912 -6.222 -11.296 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -6.612 -5.982 -10.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -4.777 -4.047 -10.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -6.232 -3.988 -10.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -4.798 -4.469 -9.266 1.00 0.00 H new ATOM 606 N PHE A 35 -2.743 -4.579 -6.190 1.00 0.00 N ATOM 607 CA PHE A 35 -3.210 -3.224 -5.930 1.00 0.00 C ATOM 608 C PHE A 35 -3.907 -2.701 -7.192 1.00 0.00 C ATOM 609 O PHE A 35 -3.787 -3.306 -8.260 1.00 0.00 O ATOM 610 CB PHE A 35 -2.020 -2.328 -5.545 1.00 0.00 C ATOM 611 CG PHE A 35 -1.450 -2.627 -4.167 1.00 0.00 C ATOM 612 CD1 PHE A 35 -0.699 -3.796 -3.947 1.00 0.00 C ATOM 613 CD2 PHE A 35 -1.666 -1.730 -3.103 1.00 0.00 C ATOM 614 CE1 PHE A 35 -0.183 -4.074 -2.673 1.00 0.00 C ATOM 615 CE2 PHE A 35 -1.148 -2.011 -1.829 1.00 0.00 C ATOM 616 CZ PHE A 35 -0.408 -3.183 -1.614 1.00 0.00 C ATOM 0 H PHE A 35 -1.729 -4.667 -6.261 1.00 0.00 H new ATOM 0 HA PHE A 35 -3.917 -3.216 -5.100 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -1.232 -2.447 -6.288 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -2.336 -1.285 -5.579 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -0.519 -4.482 -4.762 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -2.231 -0.824 -3.268 1.00 0.00 H new ATOM 0 HE1 PHE A 35 0.388 -4.975 -2.507 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -1.319 -1.324 -1.013 1.00 0.00 H new ATOM 0 HZ PHE A 35 -0.012 -3.399 -0.633 1.00 0.00 H new ATOM 626 N ASN A 36 -4.640 -1.584 -7.078 1.00 0.00 N ATOM 627 CA ASN A 36 -5.352 -1.013 -8.219 1.00 0.00 C ATOM 628 C ASN A 36 -4.346 -0.589 -9.291 1.00 0.00 C ATOM 629 O ASN A 36 -4.134 -1.310 -10.265 1.00 0.00 O ATOM 630 CB ASN A 36 -6.201 0.181 -7.759 1.00 0.00 C ATOM 631 CG ASN A 36 -7.339 -0.262 -6.846 1.00 0.00 C ATOM 632 OD1 ASN A 36 -7.417 0.166 -5.699 1.00 0.00 O ATOM 633 ND2 ASN A 36 -8.226 -1.116 -7.357 1.00 0.00 N ATOM 0 H ASN A 36 -4.752 -1.063 -6.208 1.00 0.00 H new ATOM 0 HA ASN A 36 -6.019 -1.761 -8.647 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -5.569 0.897 -7.234 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -6.610 0.695 -8.629 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -9.009 -1.439 -6.788 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -8.122 -1.446 -8.316 1.00 0.00 H new ATOM 640 N ASN A 37 -3.730 0.585 -9.101 1.00 0.00 N ATOM 641 CA ASN A 37 -2.731 1.114 -10.022 1.00 0.00 C ATOM 642 C ASN A 37 -1.697 1.886 -9.210 1.00 0.00 C ATOM 643 O ASN A 37 -1.407 3.045 -9.497 1.00 0.00 O ATOM 644 CB ASN A 37 -3.410 2.028 -11.054 1.00 0.00 C ATOM 645 CG ASN A 37 -4.377 1.244 -11.933 1.00 0.00 C ATOM 646 OD1 ASN A 37 -5.582 1.251 -11.695 1.00 0.00 O ATOM 647 ND2 ASN A 37 -3.848 0.568 -12.954 1.00 0.00 N ATOM 0 H ASN A 37 -3.915 1.191 -8.302 1.00 0.00 H new ATOM 0 HA ASN A 37 -2.239 0.305 -10.562 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -3.947 2.825 -10.540 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -2.652 2.504 -11.677 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -4.451 0.028 -13.575 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -2.841 0.591 -13.114 1.00 0.00 H new ATOM 654 N ARG A 38 -1.158 1.230 -8.178 1.00 0.00 N ATOM 655 CA ARG A 38 -0.204 1.846 -7.272 1.00 0.00 C ATOM 656 C ARG A 38 1.219 1.571 -7.742 1.00 0.00 C ATOM 657 O ARG A 38 1.648 0.420 -7.782 1.00 0.00 O ATOM 658 CB ARG A 38 -0.416 1.279 -5.863 1.00 0.00 C ATOM 659 CG ARG A 38 -1.525 2.043 -5.129 1.00 0.00 C ATOM 660 CD ARG A 38 -2.815 2.038 -5.951 1.00 0.00 C ATOM 661 NE ARG A 38 -3.981 2.297 -5.095 1.00 0.00 N ATOM 662 CZ ARG A 38 -5.054 3.018 -5.470 1.00 0.00 C ATOM 663 NH1 ARG A 38 -5.020 3.794 -6.566 1.00 0.00 N ATOM 664 NH2 ARG A 38 -6.168 2.953 -4.737 1.00 0.00 N ATOM 0 H ARG A 38 -1.375 0.259 -7.954 1.00 0.00 H new ATOM 0 HA ARG A 38 -0.358 2.925 -7.257 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.677 0.223 -5.927 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.513 1.344 -5.296 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -1.706 1.587 -4.156 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -1.208 3.070 -4.946 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -2.756 2.796 -6.732 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -2.930 1.075 -6.449 1.00 0.00 H new ATOM 0 HE ARG A 38 -3.977 1.904 -4.154 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -4.171 3.844 -7.129 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -5.843 4.333 -6.835 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -6.198 2.363 -3.906 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.989 3.494 -5.008 1.00 0.00 H new ATOM 678 N THR A 39 1.950 2.633 -8.084 1.00 0.00 N ATOM 679 CA THR A 39 3.334 2.519 -8.505 1.00 0.00 C ATOM 680 C THR A 39 4.235 2.486 -7.266 1.00 0.00 C ATOM 681 O THR A 39 3.763 2.684 -6.144 1.00 0.00 O ATOM 682 CB THR A 39 3.682 3.707 -9.408 1.00 0.00 C ATOM 683 OG1 THR A 39 3.276 4.905 -8.782 1.00 0.00 O ATOM 684 CG2 THR A 39 2.960 3.567 -10.750 1.00 0.00 C ATOM 0 H THR A 39 1.595 3.589 -8.075 1.00 0.00 H new ATOM 0 HA THR A 39 3.487 1.599 -9.068 1.00 0.00 H new ATOM 0 HB THR A 39 4.758 3.727 -9.578 1.00 0.00 H new ATOM 0 HG1 THR A 39 3.499 5.666 -9.357 1.00 0.00 H new ATOM 0 HG21 THR A 39 3.211 4.414 -11.388 1.00 0.00 H new ATOM 0 HG22 THR A 39 3.271 2.642 -11.236 1.00 0.00 H new ATOM 0 HG23 THR A 39 1.883 3.545 -10.583 1.00 0.00 H new ATOM 692 N SER A 40 5.532 2.231 -7.467 1.00 0.00 N ATOM 693 CA SER A 40 6.489 2.155 -6.371 1.00 0.00 C ATOM 694 C SER A 40 6.499 3.465 -5.576 1.00 0.00 C ATOM 695 O SER A 40 6.606 3.444 -4.349 1.00 0.00 O ATOM 696 CB SER A 40 7.876 1.849 -6.938 1.00 0.00 C ATOM 697 OG SER A 40 8.245 2.854 -7.859 1.00 0.00 O ATOM 0 H SER A 40 5.940 2.073 -8.388 1.00 0.00 H new ATOM 0 HA SER A 40 6.199 1.356 -5.688 1.00 0.00 H new ATOM 0 HB2 SER A 40 8.606 1.796 -6.130 1.00 0.00 H new ATOM 0 HB3 SER A 40 7.872 0.876 -7.429 1.00 0.00 H new ATOM 0 HG SER A 40 9.135 2.657 -8.220 1.00 0.00 H new ATOM 703 N VAL A 41 6.394 4.605 -6.270 1.00 0.00 N ATOM 704 CA VAL A 41 6.394 5.908 -5.616 1.00 0.00 C ATOM 705 C VAL A 41 5.107 6.088 -4.804 1.00 0.00 C ATOM 706 O VAL A 41 5.158 6.572 -3.678 1.00 0.00 O ATOM 707 CB VAL A 41 6.586 7.028 -6.661 1.00 0.00 C ATOM 708 CG1 VAL A 41 5.453 7.024 -7.694 1.00 0.00 C ATOM 709 CG2 VAL A 41 6.624 8.388 -5.958 1.00 0.00 C ATOM 0 H VAL A 41 6.308 4.645 -7.286 1.00 0.00 H new ATOM 0 HA VAL A 41 7.231 5.967 -4.920 1.00 0.00 H new ATOM 0 HB VAL A 41 7.528 6.848 -7.180 1.00 0.00 H new ATOM 0 HG11 VAL A 41 5.616 7.824 -8.416 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.436 6.065 -8.212 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.500 7.180 -7.189 1.00 0.00 H new ATOM 0 HG21 VAL A 41 6.760 9.177 -6.698 1.00 0.00 H new ATOM 0 HG22 VAL A 41 5.687 8.548 -5.425 1.00 0.00 H new ATOM 0 HG23 VAL A 41 7.453 8.409 -5.250 1.00 0.00 H new ATOM 719 N MET A 42 3.955 5.689 -5.366 1.00 0.00 N ATOM 720 CA MET A 42 2.681 5.811 -4.669 1.00 0.00 C ATOM 721 C MET A 42 2.724 5.000 -3.376 1.00 0.00 C ATOM 722 O MET A 42 2.296 5.479 -2.331 1.00 0.00 O ATOM 723 CB MET A 42 1.542 5.320 -5.571 1.00 0.00 C ATOM 724 CG MET A 42 1.258 6.353 -6.663 1.00 0.00 C ATOM 725 SD MET A 42 -0.003 5.825 -7.850 1.00 0.00 S ATOM 726 CE MET A 42 0.055 7.238 -8.976 1.00 0.00 C ATOM 0 H MET A 42 3.888 5.281 -6.299 1.00 0.00 H new ATOM 0 HA MET A 42 2.502 6.858 -4.423 1.00 0.00 H new ATOM 0 HB2 MET A 42 1.811 4.365 -6.023 1.00 0.00 H new ATOM 0 HB3 MET A 42 0.644 5.150 -4.977 1.00 0.00 H new ATOM 0 HG2 MET A 42 0.938 7.284 -6.196 1.00 0.00 H new ATOM 0 HG3 MET A 42 2.183 6.566 -7.199 1.00 0.00 H new ATOM 0 HE1 MET A 42 -0.663 7.090 -9.782 1.00 0.00 H new ATOM 0 HE2 MET A 42 -0.194 8.148 -8.431 1.00 0.00 H new ATOM 0 HE3 MET A 42 1.057 7.328 -9.395 1.00 0.00 H new ATOM 736 N LEU A 43 3.241 3.769 -3.452 1.00 0.00 N ATOM 737 CA LEU A 43 3.332 2.895 -2.291 1.00 0.00 C ATOM 738 C LEU A 43 4.195 3.534 -1.209 1.00 0.00 C ATOM 739 O LEU A 43 3.783 3.598 -0.056 1.00 0.00 O ATOM 740 CB LEU A 43 3.903 1.540 -2.716 1.00 0.00 C ATOM 741 CG LEU A 43 2.813 0.722 -3.418 1.00 0.00 C ATOM 742 CD1 LEU A 43 3.453 -0.277 -4.378 1.00 0.00 C ATOM 743 CD2 LEU A 43 1.978 -0.035 -2.380 1.00 0.00 C ATOM 0 H LEU A 43 3.603 3.359 -4.313 1.00 0.00 H new ATOM 0 HA LEU A 43 2.336 2.743 -1.876 1.00 0.00 H new ATOM 0 HB2 LEU A 43 4.751 1.685 -3.385 1.00 0.00 H new ATOM 0 HB3 LEU A 43 4.273 1.000 -1.844 1.00 0.00 H new ATOM 0 HG LEU A 43 2.168 1.400 -3.976 1.00 0.00 H new ATOM 0 HD11 LEU A 43 2.674 -0.856 -4.874 1.00 0.00 H new ATOM 0 HD12 LEU A 43 4.038 0.260 -5.125 1.00 0.00 H new ATOM 0 HD13 LEU A 43 4.105 -0.950 -3.821 1.00 0.00 H new ATOM 0 HD21 LEU A 43 1.206 -0.614 -2.886 1.00 0.00 H new ATOM 0 HD22 LEU A 43 2.623 -0.707 -1.814 1.00 0.00 H new ATOM 0 HD23 LEU A 43 1.510 0.677 -1.700 1.00 0.00 H new ATOM 755 N LYS A 44 5.393 4.006 -1.577 1.00 0.00 N ATOM 756 CA LYS A 44 6.299 4.631 -0.622 1.00 0.00 C ATOM 757 C LYS A 44 5.628 5.833 0.037 1.00 0.00 C ATOM 758 O LYS A 44 5.560 5.907 1.261 1.00 0.00 O ATOM 759 CB LYS A 44 7.581 5.067 -1.337 1.00 0.00 C ATOM 760 CG LYS A 44 8.497 3.857 -1.547 1.00 0.00 C ATOM 761 CD LYS A 44 9.910 4.322 -1.935 1.00 0.00 C ATOM 762 CE LYS A 44 9.882 5.124 -3.243 1.00 0.00 C ATOM 763 NZ LYS A 44 9.320 4.329 -4.349 1.00 0.00 N ATOM 0 H LYS A 44 5.752 3.964 -2.531 1.00 0.00 H new ATOM 0 HA LYS A 44 6.551 3.908 0.154 1.00 0.00 H new ATOM 0 HB2 LYS A 44 7.336 5.520 -2.298 1.00 0.00 H new ATOM 0 HB3 LYS A 44 8.096 5.826 -0.749 1.00 0.00 H new ATOM 0 HG2 LYS A 44 8.540 3.261 -0.635 1.00 0.00 H new ATOM 0 HG3 LYS A 44 8.090 3.215 -2.328 1.00 0.00 H new ATOM 0 HD2 LYS A 44 10.328 4.935 -1.136 1.00 0.00 H new ATOM 0 HD3 LYS A 44 10.564 3.457 -2.048 1.00 0.00 H new ATOM 0 HE2 LYS A 44 9.289 6.028 -3.105 1.00 0.00 H new ATOM 0 HE3 LYS A 44 10.893 5.442 -3.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 9.439 4.846 -5.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 9.816 3.417 -4.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 8.308 4.162 -4.177 1.00 0.00 H new ATOM 777 N ASP A 45 5.144 6.775 -0.776 1.00 0.00 N ATOM 778 CA ASP A 45 4.521 7.992 -0.275 1.00 0.00 C ATOM 779 C ASP A 45 3.359 7.664 0.664 1.00 0.00 C ATOM 780 O ASP A 45 3.320 8.149 1.796 1.00 0.00 O ATOM 781 CB ASP A 45 4.025 8.836 -1.457 1.00 0.00 C ATOM 782 CG ASP A 45 5.183 9.367 -2.306 1.00 0.00 C ATOM 783 OD1 ASP A 45 6.346 9.139 -1.905 1.00 0.00 O ATOM 784 OD2 ASP A 45 4.877 9.993 -3.344 1.00 0.00 O ATOM 0 H ASP A 45 5.175 6.712 -1.794 1.00 0.00 H new ATOM 0 HA ASP A 45 5.261 8.558 0.291 1.00 0.00 H new ATOM 0 HB2 ASP A 45 3.364 8.234 -2.081 1.00 0.00 H new ATOM 0 HB3 ASP A 45 3.435 9.673 -1.083 1.00 0.00 H new ATOM 789 N ARG A 46 2.406 6.851 0.192 1.00 0.00 N ATOM 790 CA ARG A 46 1.225 6.512 0.972 1.00 0.00 C ATOM 791 C ARG A 46 1.623 5.825 2.277 1.00 0.00 C ATOM 792 O ARG A 46 1.177 6.230 3.349 1.00 0.00 O ATOM 793 CB ARG A 46 0.307 5.605 0.137 1.00 0.00 C ATOM 794 CG ARG A 46 -1.126 5.662 0.680 1.00 0.00 C ATOM 795 CD ARG A 46 -1.744 7.033 0.379 1.00 0.00 C ATOM 796 NE ARG A 46 -3.106 6.896 -0.155 1.00 0.00 N ATOM 797 CZ ARG A 46 -3.824 7.940 -0.605 1.00 0.00 C ATOM 798 NH1 ARG A 46 -3.326 9.182 -0.528 1.00 0.00 N ATOM 799 NH2 ARG A 46 -5.038 7.738 -1.134 1.00 0.00 N ATOM 0 H ARG A 46 2.437 6.418 -0.731 1.00 0.00 H new ATOM 0 HA ARG A 46 0.688 7.425 1.227 1.00 0.00 H new ATOM 0 HB2 ARG A 46 0.322 5.921 -0.906 1.00 0.00 H new ATOM 0 HB3 ARG A 46 0.674 4.579 0.164 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -1.728 4.875 0.226 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -1.124 5.482 1.755 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -1.766 7.633 1.289 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -1.121 7.566 -0.339 1.00 0.00 H new ATOM 0 HE ARG A 46 -3.526 5.967 -0.186 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -2.401 9.337 -0.127 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -3.872 9.973 -0.870 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -5.417 6.793 -1.195 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -5.584 8.529 -1.476 1.00 0.00 H new ATOM 813 N TRP A 47 2.456 4.783 2.184 1.00 0.00 N ATOM 814 CA TRP A 47 2.875 4.023 3.351 1.00 0.00 C ATOM 815 C TRP A 47 3.566 4.923 4.371 1.00 0.00 C ATOM 816 O TRP A 47 3.245 4.870 5.550 1.00 0.00 O ATOM 817 CB TRP A 47 3.816 2.898 2.923 1.00 0.00 C ATOM 818 CG TRP A 47 4.401 2.126 4.064 1.00 0.00 C ATOM 819 CD1 TRP A 47 5.704 2.075 4.387 1.00 0.00 C ATOM 820 CD2 TRP A 47 3.725 1.298 5.059 1.00 0.00 C ATOM 821 NE1 TRP A 47 5.907 1.287 5.493 1.00 0.00 N ATOM 822 CE2 TRP A 47 4.710 0.773 5.956 1.00 0.00 C ATOM 823 CE3 TRP A 47 2.382 0.933 5.302 1.00 0.00 C ATOM 824 CZ2 TRP A 47 4.379 -0.066 7.024 1.00 0.00 C ATOM 825 CZ3 TRP A 47 2.043 0.084 6.377 1.00 0.00 C ATOM 826 CH2 TRP A 47 3.040 -0.416 7.234 1.00 0.00 C ATOM 0 H TRP A 47 2.851 4.451 1.304 1.00 0.00 H new ATOM 0 HA TRP A 47 1.989 3.596 3.821 1.00 0.00 H new ATOM 0 HB2 TRP A 47 3.273 2.211 2.274 1.00 0.00 H new ATOM 0 HB3 TRP A 47 4.627 3.322 2.331 1.00 0.00 H new ATOM 0 HD1 TRP A 47 6.488 2.586 3.848 1.00 0.00 H new ATOM 0 HE1 TRP A 47 6.817 1.105 5.916 1.00 0.00 H new ATOM 0 HE3 TRP A 47 1.603 1.309 4.655 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 5.150 -0.441 7.681 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 1.010 -0.184 6.543 1.00 0.00 H new ATOM 0 HH2 TRP A 47 2.773 -1.068 8.052 1.00 0.00 H new ATOM 837 N ARG A 48 4.522 5.738 3.919 1.00 0.00 N ATOM 838 CA ARG A 48 5.280 6.609 4.808 1.00 0.00 C ATOM 839 C ARG A 48 4.355 7.611 5.501 1.00 0.00 C ATOM 840 O ARG A 48 4.439 7.786 6.714 1.00 0.00 O ATOM 841 CB ARG A 48 6.363 7.339 4.005 1.00 0.00 C ATOM 842 CG ARG A 48 7.459 6.350 3.574 1.00 0.00 C ATOM 843 CD ARG A 48 8.467 6.141 4.713 1.00 0.00 C ATOM 844 NE ARG A 48 9.260 7.355 4.955 1.00 0.00 N ATOM 845 CZ ARG A 48 10.288 7.735 4.172 1.00 0.00 C ATOM 846 NH1 ARG A 48 10.641 6.992 3.113 1.00 0.00 N ATOM 847 NH2 ARG A 48 10.959 8.860 4.452 1.00 0.00 N ATOM 0 H ARG A 48 4.787 5.810 2.937 1.00 0.00 H new ATOM 0 HA ARG A 48 5.755 6.004 5.580 1.00 0.00 H new ATOM 0 HB2 ARG A 48 5.921 7.809 3.127 1.00 0.00 H new ATOM 0 HB3 ARG A 48 6.798 8.136 4.608 1.00 0.00 H new ATOM 0 HG2 ARG A 48 7.009 5.396 3.298 1.00 0.00 H new ATOM 0 HG3 ARG A 48 7.972 6.728 2.690 1.00 0.00 H new ATOM 0 HD2 ARG A 48 7.937 5.863 5.624 1.00 0.00 H new ATOM 0 HD3 ARG A 48 9.132 5.313 4.466 1.00 0.00 H new ATOM 0 HE ARG A 48 9.020 7.939 5.756 1.00 0.00 H new ATOM 0 HH11 ARG A 48 10.130 6.136 2.898 1.00 0.00 H new ATOM 0 HH12 ARG A 48 11.420 7.283 2.523 1.00 0.00 H new ATOM 0 HH21 ARG A 48 10.691 9.427 5.257 1.00 0.00 H new ATOM 0 HH22 ARG A 48 11.738 9.150 3.861 1.00 0.00 H new ATOM 861 N THR A 49 3.478 8.268 4.733 1.00 0.00 N ATOM 862 CA THR A 49 2.562 9.260 5.281 1.00 0.00 C ATOM 863 C THR A 49 1.659 8.621 6.338 1.00 0.00 C ATOM 864 O THR A 49 1.509 9.162 7.434 1.00 0.00 O ATOM 865 CB THR A 49 1.728 9.868 4.145 1.00 0.00 C ATOM 866 OG1 THR A 49 2.586 10.433 3.178 1.00 0.00 O ATOM 867 CG2 THR A 49 0.812 10.959 4.703 1.00 0.00 C ATOM 0 H THR A 49 3.388 8.126 3.727 1.00 0.00 H new ATOM 0 HA THR A 49 3.133 10.054 5.762 1.00 0.00 H new ATOM 0 HB THR A 49 1.124 9.085 3.687 1.00 0.00 H new ATOM 0 HG1 THR A 49 2.936 9.725 2.598 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.222 11.388 3.893 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.145 10.527 5.449 1.00 0.00 H new ATOM 0 HG23 THR A 49 1.416 11.740 5.165 1.00 0.00 H new ATOM 875 N MET A 50 1.058 7.476 6.007 1.00 0.00 N ATOM 876 CA MET A 50 0.166 6.784 6.923 1.00 0.00 C ATOM 877 C MET A 50 0.942 6.307 8.152 1.00 0.00 C ATOM 878 O MET A 50 0.471 6.454 9.279 1.00 0.00 O ATOM 879 CB MET A 50 -0.490 5.605 6.194 1.00 0.00 C ATOM 880 CG MET A 50 -1.794 5.227 6.897 1.00 0.00 C ATOM 881 SD MET A 50 -2.716 3.911 6.062 1.00 0.00 S ATOM 882 CE MET A 50 -4.294 4.088 6.930 1.00 0.00 C ATOM 0 H MET A 50 1.177 7.012 5.107 1.00 0.00 H new ATOM 0 HA MET A 50 -0.614 7.465 7.263 1.00 0.00 H new ATOM 0 HB2 MET A 50 -0.689 5.872 5.156 1.00 0.00 H new ATOM 0 HB3 MET A 50 0.188 4.751 6.179 1.00 0.00 H new ATOM 0 HG2 MET A 50 -1.569 4.911 7.916 1.00 0.00 H new ATOM 0 HG3 MET A 50 -2.427 6.112 6.970 1.00 0.00 H new ATOM 0 HE1 MET A 50 -5.003 3.353 6.550 1.00 0.00 H new ATOM 0 HE2 MET A 50 -4.142 3.927 7.997 1.00 0.00 H new ATOM 0 HE3 MET A 50 -4.689 5.091 6.767 1.00 0.00 H new ATOM 892 N LYS A 51 2.134 5.740 7.928 1.00 0.00 N ATOM 893 CA LYS A 51 2.978 5.240 9.004 1.00 0.00 C ATOM 894 C LYS A 51 3.770 6.399 9.621 1.00 0.00 C ATOM 895 O LYS A 51 4.996 6.338 9.724 1.00 0.00 O ATOM 896 CB LYS A 51 3.912 4.150 8.443 1.00 0.00 C ATOM 897 CG LYS A 51 4.563 3.353 9.584 1.00 0.00 C ATOM 898 CD LYS A 51 3.533 2.418 10.237 1.00 0.00 C ATOM 899 CE LYS A 51 3.493 2.657 11.751 1.00 0.00 C ATOM 900 NZ LYS A 51 4.790 2.339 12.379 1.00 0.00 N ATOM 0 H LYS A 51 2.533 5.618 6.997 1.00 0.00 H new ATOM 0 HA LYS A 51 2.367 4.799 9.792 1.00 0.00 H new ATOM 0 HB2 LYS A 51 3.347 3.477 7.798 1.00 0.00 H new ATOM 0 HB3 LYS A 51 4.685 4.608 7.826 1.00 0.00 H new ATOM 0 HG2 LYS A 51 5.400 2.771 9.199 1.00 0.00 H new ATOM 0 HG3 LYS A 51 4.967 4.037 10.330 1.00 0.00 H new ATOM 0 HD2 LYS A 51 2.547 2.593 9.807 1.00 0.00 H new ATOM 0 HD3 LYS A 51 3.791 1.379 10.031 1.00 0.00 H new ATOM 0 HE2 LYS A 51 3.235 3.697 11.950 1.00 0.00 H new ATOM 0 HE3 LYS A 51 2.710 2.044 12.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 4.653 2.179 13.397 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 5.185 1.481 11.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 5.448 3.132 12.239 1.00 0.00 H new ATOM 914 N LYS A 52 3.058 7.451 10.038 1.00 0.00 N ATOM 915 CA LYS A 52 3.664 8.608 10.679 1.00 0.00 C ATOM 916 C LYS A 52 2.811 9.022 11.878 1.00 0.00 C ATOM 917 O LYS A 52 3.349 9.297 12.947 1.00 0.00 O ATOM 918 CB LYS A 52 3.780 9.755 9.668 1.00 0.00 C ATOM 919 CG LYS A 52 4.667 10.871 10.243 1.00 0.00 C ATOM 920 CD LYS A 52 4.164 12.253 9.790 1.00 0.00 C ATOM 921 CE LYS A 52 3.134 12.806 10.788 1.00 0.00 C ATOM 922 NZ LYS A 52 1.793 12.240 10.555 1.00 0.00 N ATOM 0 H LYS A 52 2.045 7.518 9.938 1.00 0.00 H new ATOM 0 HA LYS A 52 4.665 8.359 11.030 1.00 0.00 H new ATOM 0 HB2 LYS A 52 4.204 9.387 8.734 1.00 0.00 H new ATOM 0 HB3 LYS A 52 2.790 10.148 9.436 1.00 0.00 H new ATOM 0 HG2 LYS A 52 4.667 10.818 11.332 1.00 0.00 H new ATOM 0 HG3 LYS A 52 5.697 10.728 9.916 1.00 0.00 H new ATOM 0 HD2 LYS A 52 5.004 12.942 9.706 1.00 0.00 H new ATOM 0 HD3 LYS A 52 3.715 12.176 8.800 1.00 0.00 H new ATOM 0 HE2 LYS A 52 3.454 12.578 11.805 1.00 0.00 H new ATOM 0 HE3 LYS A 52 3.091 13.892 10.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 1.128 12.623 11.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 1.471 12.493 9.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 1.833 11.205 10.644 1.00 0.00 H new ATOM 936 N LEU A 53 1.478 9.061 11.680 1.00 0.00 N ATOM 937 CA LEU A 53 0.519 9.442 12.717 1.00 0.00 C ATOM 938 C LEU A 53 0.540 10.960 12.907 1.00 0.00 C ATOM 939 O LEU A 53 -0.248 11.608 12.184 1.00 0.00 O ATOM 940 CB LEU A 53 0.822 8.703 14.034 1.00 0.00 C ATOM 941 CG LEU A 53 -0.438 8.656 14.910 1.00 0.00 C ATOM 942 CD1 LEU A 53 -1.341 7.501 14.462 1.00 0.00 C ATOM 943 CD2 LEU A 53 -0.036 8.448 16.371 1.00 0.00 C ATOM 944 OXT LEU A 53 1.565 11.440 13.431 1.00 0.00 O ATOM 0 H LEU A 53 1.042 8.826 10.788 1.00 0.00 H new ATOM 0 HA LEU A 53 -0.484 9.150 12.404 1.00 0.00 H new ATOM 0 HB2 LEU A 53 1.166 7.691 13.822 1.00 0.00 H new ATOM 0 HB3 LEU A 53 1.627 9.208 14.567 1.00 0.00 H new ATOM 0 HG LEU A 53 -0.980 9.597 14.809 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -2.233 7.473 15.087 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -1.631 7.649 13.422 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -0.801 6.559 14.558 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -0.930 8.415 16.993 1.00 0.00 H new ATOM 0 HD22 LEU A 53 0.509 7.509 16.468 1.00 0.00 H new ATOM 0 HD23 LEU A 53 0.600 9.272 16.694 1.00 0.00 H new TER 956 LEU A 53