USER MOD reduce.3.24.130724 H: found=0, std=0, add=497, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 498 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 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0.0747 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 ASN : amide:sc= -3.95 X(o=-4,f=-3.8) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc=-0.00387 USER MOD Single : A 59 HIS : no HD1:sc= -0.0807 X(o=-0.081,f=-0.38) USER MOD Single : A 60 ASN : amide:sc= -0.596 K(o=-0.6,f=-3.9!) USER MOD Single : A 61 LYS NZ :NH3+ 144:sc= -0.186 (180deg=-1.14!) USER MOD Single : A 68 ASN : amide:sc= -2.02 K(o=-2,f=-5.7!) USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 73 MET CE :methyl -146:sc= -0.436 (180deg=-1.6!) USER MOD Single : B 78 SER OG : rot 180:sc= 0 USER MOD Single : B 82 SER OG : rot 94:sc= 0.0468 USER MOD Single : B 83 THR OG1 : rot 85:sc= -1.47 USER MOD Single : B 84 LYS NZ :NH3+ 160:sc= -1.38 (180deg=-2.16!) USER MOD ----------------------------------------------------------------- ATOM 50 N ARG A 19 -8.630 -5.244 3.030 1.00 0.00 N ATOM 51 CA ARG A 19 -7.715 -5.348 1.897 1.00 0.00 C ATOM 52 C ARG A 19 -7.698 -4.061 1.076 1.00 0.00 C ATOM 53 O ARG A 19 -7.911 -4.083 -0.137 1.00 0.00 O ATOM 54 CB ARG A 19 -8.109 -6.531 1.009 1.00 0.00 C ATOM 55 CG ARG A 19 -9.606 -6.638 0.769 1.00 0.00 C ATOM 56 CD ARG A 19 -9.994 -8.024 0.280 1.00 0.00 C ATOM 57 NE ARG A 19 -9.139 -8.484 -0.811 1.00 0.00 N ATOM 58 CZ ARG A 19 -9.457 -9.483 -1.628 1.00 0.00 C ATOM 59 NH1 ARG A 19 -10.609 -10.123 -1.478 1.00 0.00 N ATOM 60 NH2 ARG A 19 -8.625 -9.844 -2.595 1.00 0.00 N ATOM 0 HA ARG A 19 -6.711 -5.511 2.290 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.601 -6.439 0.049 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.756 -7.454 1.469 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -10.140 -6.414 1.692 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.912 -5.893 0.035 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -9.934 -8.730 1.109 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -11.031 -8.012 -0.054 1.00 0.00 H new ATOM 0 HE ARG A 19 -8.246 -8.011 -0.954 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -11.252 -9.849 -0.735 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -10.852 -10.889 -2.106 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -7.738 -9.355 -2.714 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -8.872 -10.611 -3.220 1.00 0.00 H new ATOM 74 N TRP A 20 -7.446 -2.940 1.746 1.00 0.00 N ATOM 75 CA TRP A 20 -7.397 -1.640 1.090 1.00 0.00 C ATOM 76 C TRP A 20 -6.262 -0.806 1.667 1.00 0.00 C ATOM 77 O TRP A 20 -5.810 -1.054 2.780 1.00 0.00 O ATOM 78 CB TRP A 20 -8.732 -0.909 1.243 1.00 0.00 C ATOM 79 CG TRP A 20 -9.847 -1.606 0.539 1.00 0.00 C ATOM 80 CD1 TRP A 20 -10.516 -2.713 0.970 1.00 0.00 C ATOM 81 CD2 TRP A 20 -10.413 -1.255 -0.727 1.00 0.00 C ATOM 82 NE1 TRP A 20 -11.460 -3.081 0.043 1.00 0.00 N ATOM 83 CE2 TRP A 20 -11.417 -2.197 -1.007 1.00 0.00 C ATOM 84 CE3 TRP A 20 -10.166 -0.236 -1.649 1.00 0.00 C ATOM 85 CZ2 TRP A 20 -12.171 -2.151 -2.176 1.00 0.00 C ATOM 86 CZ3 TRP A 20 -10.918 -0.189 -2.807 1.00 0.00 C ATOM 87 CH2 TRP A 20 -11.910 -1.142 -3.062 1.00 0.00 C ATOM 0 H TRP A 20 -7.272 -2.908 2.750 1.00 0.00 H new ATOM 0 HA TRP A 20 -7.213 -1.793 0.027 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -8.975 -0.819 2.302 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -8.635 0.104 0.851 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -10.331 -3.225 1.903 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -12.090 -3.880 0.121 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -9.401 0.502 -1.460 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -12.936 -2.887 -2.377 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -10.737 0.596 -3.527 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -12.481 -1.080 -3.977 1.00 0.00 H new ATOM 98 N ALA A 21 -5.786 0.170 0.908 1.00 0.00 N ATOM 99 CA ALA A 21 -4.708 1.010 1.375 1.00 0.00 C ATOM 100 C ALA A 21 -5.108 2.473 1.308 1.00 0.00 C ATOM 101 O ALA A 21 -5.105 3.079 0.238 1.00 0.00 O ATOM 102 CB ALA A 21 -3.460 0.766 0.543 1.00 0.00 C ATOM 0 H ALA A 21 -6.130 0.394 -0.026 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.494 0.759 2.414 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.653 1.404 0.903 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.163 -0.279 0.630 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.668 0.998 -0.502 1.00 0.00 H new ATOM 108 N ARG A 22 -5.422 3.049 2.460 1.00 0.00 N ATOM 109 CA ARG A 22 -5.784 4.451 2.511 1.00 0.00 C ATOM 110 C ARG A 22 -4.632 5.231 3.107 1.00 0.00 C ATOM 111 O ARG A 22 -4.331 5.120 4.299 1.00 0.00 O ATOM 112 CB ARG A 22 -7.073 4.671 3.312 1.00 0.00 C ATOM 113 CG ARG A 22 -7.258 6.104 3.792 1.00 0.00 C ATOM 114 CD ARG A 22 -8.523 6.254 4.621 1.00 0.00 C ATOM 115 NE ARG A 22 -8.391 7.294 5.638 1.00 0.00 N ATOM 116 CZ ARG A 22 -9.111 7.330 6.756 1.00 0.00 C ATOM 117 NH1 ARG A 22 -10.016 6.391 6.998 1.00 0.00 N ATOM 118 NH2 ARG A 22 -8.927 8.308 7.632 1.00 0.00 N ATOM 0 H ARG A 22 -5.433 2.570 3.361 1.00 0.00 H new ATOM 0 HA ARG A 22 -5.980 4.806 1.499 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -7.926 4.391 2.694 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.072 4.005 4.175 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.395 6.404 4.386 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -7.303 6.774 2.933 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -9.360 6.493 3.965 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -8.756 5.304 5.102 1.00 0.00 H new ATOM 0 HE ARG A 22 -7.708 8.035 5.482 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -10.162 5.638 6.326 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -10.566 6.422 7.856 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -8.233 9.033 7.449 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -9.479 8.335 8.489 1.00 0.00 H new ATOM 132 N ALA A 23 -3.976 5.997 2.255 1.00 0.00 N ATOM 133 CA ALA A 23 -2.828 6.786 2.660 1.00 0.00 C ATOM 134 C ALA A 23 -3.230 8.005 3.475 1.00 0.00 C ATOM 135 O ALA A 23 -4.084 8.788 3.062 1.00 0.00 O ATOM 136 CB ALA A 23 -2.030 7.213 1.439 1.00 0.00 C ATOM 0 H ALA A 23 -4.222 6.089 1.269 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.208 6.157 3.298 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -1.171 7.805 1.755 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -1.685 6.329 0.903 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -2.662 7.812 0.783 1.00 0.00 H new ATOM 142 N LEU A 24 -2.582 8.165 4.623 1.00 0.00 N ATOM 143 CA LEU A 24 -2.827 9.301 5.499 1.00 0.00 C ATOM 144 C LEU A 24 -1.730 10.331 5.277 1.00 0.00 C ATOM 145 O LEU A 24 -1.891 11.518 5.561 1.00 0.00 O ATOM 146 CB LEU A 24 -2.851 8.855 6.963 1.00 0.00 C ATOM 147 CG LEU A 24 -3.430 7.462 7.210 1.00 0.00 C ATOM 148 CD1 LEU A 24 -2.915 6.896 8.525 1.00 0.00 C ATOM 149 CD2 LEU A 24 -4.950 7.508 7.207 1.00 0.00 C ATOM 0 H LEU A 24 -1.877 7.515 4.970 1.00 0.00 H new ATOM 0 HA LEU A 24 -3.798 9.740 5.267 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.833 8.882 7.351 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.430 9.579 7.537 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.105 6.806 6.403 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -3.338 5.904 8.684 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -1.828 6.826 8.490 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.210 7.552 9.344 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.345 6.508 7.384 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -5.295 8.179 7.994 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.301 7.871 6.241 1.00 0.00 H new ATOM 161 N TYR A 25 -0.614 9.842 4.743 1.00 0.00 N ATOM 162 CA TYR A 25 0.547 10.666 4.434 1.00 0.00 C ATOM 163 C TYR A 25 1.084 10.276 3.062 1.00 0.00 C ATOM 164 O TYR A 25 0.554 9.367 2.426 1.00 0.00 O ATOM 165 CB TYR A 25 1.646 10.489 5.487 1.00 0.00 C ATOM 166 CG TYR A 25 1.145 9.990 6.824 1.00 0.00 C ATOM 167 CD1 TYR A 25 0.555 10.857 7.735 1.00 0.00 C ATOM 168 CD2 TYR A 25 1.267 8.651 7.177 1.00 0.00 C ATOM 169 CE1 TYR A 25 0.099 10.403 8.959 1.00 0.00 C ATOM 170 CE2 TYR A 25 0.814 8.191 8.397 1.00 0.00 C ATOM 171 CZ TYR A 25 0.231 9.070 9.285 1.00 0.00 C ATOM 172 OH TYR A 25 -0.221 8.615 10.503 1.00 0.00 O ATOM 0 H TYR A 25 -0.491 8.856 4.512 1.00 0.00 H new ATOM 0 HA TYR A 25 0.242 11.713 4.435 1.00 0.00 H new ATOM 0 HB2 TYR A 25 2.390 9.790 5.106 1.00 0.00 H new ATOM 0 HB3 TYR A 25 2.151 11.444 5.634 1.00 0.00 H new ATOM 0 HD1 TYR A 25 0.451 11.902 7.483 1.00 0.00 H new ATOM 0 HD2 TYR A 25 1.724 7.959 6.485 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -0.358 11.089 9.656 1.00 0.00 H new ATOM 0 HE2 TYR A 25 0.916 7.147 8.655 1.00 0.00 H new ATOM 0 HH TYR A 25 -0.054 7.652 10.575 1.00 0.00 H new ATOM 182 N ASP A 26 2.128 10.964 2.609 1.00 0.00 N ATOM 183 CA ASP A 26 2.729 10.676 1.308 1.00 0.00 C ATOM 184 C ASP A 26 3.057 9.187 1.163 1.00 0.00 C ATOM 185 O ASP A 26 2.784 8.385 2.055 1.00 0.00 O ATOM 186 CB ASP A 26 3.997 11.511 1.112 1.00 0.00 C ATOM 187 CG ASP A 26 4.147 12.007 -0.312 1.00 0.00 C ATOM 188 OD1 ASP A 26 3.438 12.964 -0.685 1.00 0.00 O ATOM 189 OD2 ASP A 26 4.973 11.436 -1.056 1.00 0.00 O ATOM 0 H ASP A 26 2.576 11.724 3.122 1.00 0.00 H new ATOM 0 HA ASP A 26 2.002 10.940 0.540 1.00 0.00 H new ATOM 0 HB2 ASP A 26 3.976 12.364 1.791 1.00 0.00 H new ATOM 0 HB3 ASP A 26 4.868 10.912 1.379 1.00 0.00 H new ATOM 194 N PHE A 27 3.631 8.822 0.024 1.00 0.00 N ATOM 195 CA PHE A 27 3.975 7.429 -0.252 1.00 0.00 C ATOM 196 C PHE A 27 5.465 7.153 -0.056 1.00 0.00 C ATOM 197 O PHE A 27 6.308 8.016 -0.303 1.00 0.00 O ATOM 198 CB PHE A 27 3.579 7.078 -1.682 1.00 0.00 C ATOM 199 CG PHE A 27 4.468 7.707 -2.714 1.00 0.00 C ATOM 200 CD1 PHE A 27 4.220 8.991 -3.171 1.00 0.00 C ATOM 201 CD2 PHE A 27 5.552 7.014 -3.225 1.00 0.00 C ATOM 202 CE1 PHE A 27 5.037 9.573 -4.121 1.00 0.00 C ATOM 203 CE2 PHE A 27 6.373 7.591 -4.176 1.00 0.00 C ATOM 204 CZ PHE A 27 6.115 8.872 -4.623 1.00 0.00 C ATOM 0 H PHE A 27 3.869 9.471 -0.726 1.00 0.00 H new ATOM 0 HA PHE A 27 3.427 6.809 0.457 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.603 5.995 -1.803 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.551 7.396 -1.856 1.00 0.00 H new ATOM 0 HD1 PHE A 27 3.378 9.543 -2.780 1.00 0.00 H new ATOM 0 HD2 PHE A 27 5.758 6.013 -2.877 1.00 0.00 H new ATOM 0 HE1 PHE A 27 4.833 10.574 -4.470 1.00 0.00 H new ATOM 0 HE2 PHE A 27 7.215 7.041 -4.569 1.00 0.00 H new ATOM 0 HZ PHE A 27 6.756 9.325 -5.365 1.00 0.00 H new ATOM 214 N GLU A 28 5.775 5.935 0.385 1.00 0.00 N ATOM 215 CA GLU A 28 7.158 5.523 0.614 1.00 0.00 C ATOM 216 C GLU A 28 7.690 4.687 -0.546 1.00 0.00 C ATOM 217 O GLU A 28 8.765 4.098 -0.448 1.00 0.00 O ATOM 218 CB GLU A 28 7.265 4.701 1.897 1.00 0.00 C ATOM 219 CG GLU A 28 6.651 5.376 3.110 1.00 0.00 C ATOM 220 CD GLU A 28 7.677 5.697 4.179 1.00 0.00 C ATOM 221 OE1 GLU A 28 8.417 6.690 4.013 1.00 0.00 O ATOM 222 OE2 GLU A 28 7.741 4.956 5.182 1.00 0.00 O ATOM 0 H GLU A 28 5.084 5.214 0.591 1.00 0.00 H new ATOM 0 HA GLU A 28 7.754 6.431 0.701 1.00 0.00 H new ATOM 0 HB2 GLU A 28 6.777 3.739 1.743 1.00 0.00 H new ATOM 0 HB3 GLU A 28 8.316 4.497 2.100 1.00 0.00 H new ATOM 0 HG2 GLU A 28 6.157 6.296 2.798 1.00 0.00 H new ATOM 0 HG3 GLU A 28 5.882 4.728 3.532 1.00 0.00 H new ATOM 229 N ALA A 29 6.932 4.620 -1.634 1.00 0.00 N ATOM 230 CA ALA A 29 7.347 3.834 -2.789 1.00 0.00 C ATOM 231 C ALA A 29 8.530 4.477 -3.502 1.00 0.00 C ATOM 232 O ALA A 29 8.372 5.446 -4.241 1.00 0.00 O ATOM 233 CB ALA A 29 6.185 3.655 -3.750 1.00 0.00 C ATOM 0 H ALA A 29 6.036 5.095 -1.741 1.00 0.00 H new ATOM 0 HA ALA A 29 7.665 2.855 -2.431 1.00 0.00 H new ATOM 0 HB1 ALA A 29 6.510 3.066 -4.608 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.370 3.139 -3.243 1.00 0.00 H new ATOM 0 HB3 ALA A 29 5.840 4.632 -4.090 1.00 0.00 H new ATOM 239 N LEU A 30 9.714 3.918 -3.284 1.00 0.00 N ATOM 240 CA LEU A 30 10.925 4.428 -3.915 1.00 0.00 C ATOM 241 C LEU A 30 11.403 3.462 -4.990 1.00 0.00 C ATOM 242 O LEU A 30 12.277 3.790 -5.792 1.00 0.00 O ATOM 243 CB LEU A 30 12.030 4.643 -2.877 1.00 0.00 C ATOM 244 CG LEU A 30 11.573 4.604 -1.418 1.00 0.00 C ATOM 245 CD1 LEU A 30 12.667 4.031 -0.532 1.00 0.00 C ATOM 246 CD2 LEU A 30 11.174 5.995 -0.948 1.00 0.00 C ATOM 0 H LEU A 30 9.861 3.112 -2.676 1.00 0.00 H new ATOM 0 HA LEU A 30 10.692 5.388 -4.375 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.795 3.880 -3.021 1.00 0.00 H new ATOM 0 HB3 LEU A 30 12.502 5.607 -3.067 1.00 0.00 H new ATOM 0 HG LEU A 30 10.700 3.955 -1.346 1.00 0.00 H new ATOM 0 HD11 LEU A 30 12.324 4.011 0.502 1.00 0.00 H new ATOM 0 HD12 LEU A 30 12.904 3.017 -0.856 1.00 0.00 H new ATOM 0 HD13 LEU A 30 13.559 4.653 -0.607 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.851 5.949 0.092 1.00 0.00 H new ATOM 0 HD22 LEU A 30 12.028 6.667 -1.034 1.00 0.00 H new ATOM 0 HD23 LEU A 30 10.356 6.367 -1.565 1.00 0.00 H new ATOM 258 N GLU A 31 10.819 2.269 -4.994 1.00 0.00 N ATOM 259 CA GLU A 31 11.178 1.244 -5.970 1.00 0.00 C ATOM 260 C GLU A 31 10.221 1.259 -7.158 1.00 0.00 C ATOM 261 O GLU A 31 9.112 1.786 -7.068 1.00 0.00 O ATOM 262 CB GLU A 31 11.177 -0.139 -5.314 1.00 0.00 C ATOM 263 CG GLU A 31 12.069 -1.150 -6.016 1.00 0.00 C ATOM 264 CD GLU A 31 13.455 -0.606 -6.303 1.00 0.00 C ATOM 265 OE1 GLU A 31 14.121 -0.147 -5.352 1.00 0.00 O ATOM 266 OE2 GLU A 31 13.874 -0.640 -7.480 1.00 0.00 O ATOM 0 H GLU A 31 10.095 1.987 -4.333 1.00 0.00 H new ATOM 0 HA GLU A 31 12.181 1.464 -6.335 1.00 0.00 H new ATOM 0 HB2 GLU A 31 11.501 -0.040 -4.278 1.00 0.00 H new ATOM 0 HB3 GLU A 31 10.156 -0.521 -5.294 1.00 0.00 H new ATOM 0 HG2 GLU A 31 12.155 -2.044 -5.398 1.00 0.00 H new ATOM 0 HG3 GLU A 31 11.601 -1.453 -6.952 1.00 0.00 H new ATOM 273 N GLU A 32 10.661 0.680 -8.272 1.00 0.00 N ATOM 274 CA GLU A 32 9.846 0.629 -9.481 1.00 0.00 C ATOM 275 C GLU A 32 8.811 -0.489 -9.401 1.00 0.00 C ATOM 276 O GLU A 32 7.799 -0.462 -10.102 1.00 0.00 O ATOM 277 CB GLU A 32 10.736 0.426 -10.708 1.00 0.00 C ATOM 278 CG GLU A 32 11.642 -0.790 -10.611 1.00 0.00 C ATOM 279 CD GLU A 32 12.867 -0.677 -11.497 1.00 0.00 C ATOM 280 OE1 GLU A 32 13.652 0.275 -11.309 1.00 0.00 O ATOM 281 OE2 GLU A 32 13.042 -1.542 -12.381 1.00 0.00 O ATOM 0 H GLU A 32 11.577 0.240 -8.362 1.00 0.00 H new ATOM 0 HA GLU A 32 9.318 1.578 -9.571 1.00 0.00 H new ATOM 0 HB2 GLU A 32 10.105 0.328 -11.591 1.00 0.00 H new ATOM 0 HB3 GLU A 32 11.350 1.315 -10.852 1.00 0.00 H new ATOM 0 HG2 GLU A 32 11.958 -0.922 -9.576 1.00 0.00 H new ATOM 0 HG3 GLU A 32 11.079 -1.681 -10.888 1.00 0.00 H new ATOM 288 N ASP A 33 9.074 -1.474 -8.548 1.00 0.00 N ATOM 289 CA ASP A 33 8.168 -2.605 -8.383 1.00 0.00 C ATOM 290 C ASP A 33 7.019 -2.258 -7.443 1.00 0.00 C ATOM 291 O ASP A 33 6.150 -3.089 -7.182 1.00 0.00 O ATOM 292 CB ASP A 33 8.927 -3.817 -7.841 1.00 0.00 C ATOM 293 CG ASP A 33 9.363 -4.764 -8.940 1.00 0.00 C ATOM 294 OD1 ASP A 33 10.287 -4.406 -9.701 1.00 0.00 O ATOM 295 OD2 ASP A 33 8.780 -5.864 -9.043 1.00 0.00 O ATOM 0 H ASP A 33 9.907 -1.512 -7.961 1.00 0.00 H new ATOM 0 HA ASP A 33 7.753 -2.845 -9.362 1.00 0.00 H new ATOM 0 HB2 ASP A 33 9.803 -3.477 -7.290 1.00 0.00 H new ATOM 0 HB3 ASP A 33 8.294 -4.352 -7.134 1.00 0.00 H new ATOM 300 N GLU A 34 7.022 -1.031 -6.933 1.00 0.00 N ATOM 301 CA GLU A 34 5.980 -0.590 -6.014 1.00 0.00 C ATOM 302 C GLU A 34 5.078 0.462 -6.653 1.00 0.00 C ATOM 303 O GLU A 34 5.127 0.695 -7.861 1.00 0.00 O ATOM 304 CB GLU A 34 6.607 -0.030 -4.736 1.00 0.00 C ATOM 305 CG GLU A 34 7.566 -0.994 -4.057 1.00 0.00 C ATOM 306 CD GLU A 34 8.643 -0.284 -3.259 1.00 0.00 C ATOM 307 OE1 GLU A 34 8.605 0.963 -3.187 1.00 0.00 O ATOM 308 OE2 GLU A 34 9.523 -0.975 -2.704 1.00 0.00 O ATOM 0 H GLU A 34 7.731 -0.327 -7.139 1.00 0.00 H new ATOM 0 HA GLU A 34 5.366 -1.456 -5.768 1.00 0.00 H new ATOM 0 HB2 GLU A 34 7.139 0.891 -4.975 1.00 0.00 H new ATOM 0 HB3 GLU A 34 5.813 0.233 -4.037 1.00 0.00 H new ATOM 0 HG2 GLU A 34 7.004 -1.653 -3.395 1.00 0.00 H new ATOM 0 HG3 GLU A 34 8.035 -1.625 -4.812 1.00 0.00 H new ATOM 315 N LEU A 35 4.253 1.092 -5.821 1.00 0.00 N ATOM 316 CA LEU A 35 3.328 2.123 -6.276 1.00 0.00 C ATOM 317 C LEU A 35 3.235 3.237 -5.241 1.00 0.00 C ATOM 318 O LEU A 35 3.271 2.980 -4.037 1.00 0.00 O ATOM 319 CB LEU A 35 1.945 1.519 -6.523 1.00 0.00 C ATOM 320 CG LEU A 35 0.799 2.526 -6.621 1.00 0.00 C ATOM 321 CD1 LEU A 35 0.814 3.223 -7.973 1.00 0.00 C ATOM 322 CD2 LEU A 35 -0.532 1.833 -6.390 1.00 0.00 C ATOM 0 H LEU A 35 4.207 0.903 -4.820 1.00 0.00 H new ATOM 0 HA LEU A 35 3.701 2.541 -7.211 1.00 0.00 H new ATOM 0 HB2 LEU A 35 1.979 0.941 -7.447 1.00 0.00 H new ATOM 0 HB3 LEU A 35 1.723 0.819 -5.717 1.00 0.00 H new ATOM 0 HG LEU A 35 0.934 3.282 -5.847 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -0.009 3.936 -8.024 1.00 0.00 H new ATOM 0 HD12 LEU A 35 1.759 3.750 -8.100 1.00 0.00 H new ATOM 0 HD13 LEU A 35 0.702 2.483 -8.765 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -1.339 2.562 -6.463 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -0.674 1.058 -7.143 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -0.540 1.381 -5.398 1.00 0.00 H new ATOM 334 N GLY A 36 3.132 4.475 -5.711 1.00 0.00 N ATOM 335 CA GLY A 36 3.058 5.599 -4.800 1.00 0.00 C ATOM 336 C GLY A 36 1.728 6.326 -4.825 1.00 0.00 C ATOM 337 O GLY A 36 1.191 6.630 -5.890 1.00 0.00 O ATOM 0 H GLY A 36 3.099 4.718 -6.701 1.00 0.00 H new ATOM 0 HA2 GLY A 36 3.248 5.245 -3.787 1.00 0.00 H new ATOM 0 HA3 GLY A 36 3.851 6.305 -5.045 1.00 0.00 H new ATOM 341 N PHE A 37 1.210 6.618 -3.634 1.00 0.00 N ATOM 342 CA PHE A 37 -0.056 7.332 -3.489 1.00 0.00 C ATOM 343 C PHE A 37 0.155 8.663 -2.777 1.00 0.00 C ATOM 344 O PHE A 37 1.285 9.054 -2.489 1.00 0.00 O ATOM 345 CB PHE A 37 -1.064 6.505 -2.690 1.00 0.00 C ATOM 346 CG PHE A 37 -0.443 5.487 -1.776 1.00 0.00 C ATOM 347 CD1 PHE A 37 0.435 5.875 -0.776 1.00 0.00 C ATOM 348 CD2 PHE A 37 -0.748 4.143 -1.912 1.00 0.00 C ATOM 349 CE1 PHE A 37 0.998 4.940 0.071 1.00 0.00 C ATOM 350 CE2 PHE A 37 -0.187 3.204 -1.069 1.00 0.00 C ATOM 351 CZ PHE A 37 0.687 3.603 -0.076 1.00 0.00 C ATOM 0 H PHE A 37 1.652 6.369 -2.749 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.446 7.508 -4.492 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -1.681 7.180 -2.097 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -1.729 5.994 -3.386 1.00 0.00 H new ATOM 0 HD1 PHE A 37 0.682 6.920 -0.658 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -1.432 3.826 -2.685 1.00 0.00 H new ATOM 0 HE1 PHE A 37 1.680 5.254 0.847 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -0.431 2.158 -1.186 1.00 0.00 H new ATOM 0 HZ PHE A 37 1.126 2.870 0.584 1.00 0.00 H new ATOM 361 N ARG A 38 -0.946 9.344 -2.479 1.00 0.00 N ATOM 362 CA ARG A 38 -0.887 10.622 -1.781 1.00 0.00 C ATOM 363 C ARG A 38 -1.833 10.631 -0.583 1.00 0.00 C ATOM 364 O ARG A 38 -2.653 9.727 -0.426 1.00 0.00 O ATOM 365 CB ARG A 38 -1.236 11.771 -2.727 1.00 0.00 C ATOM 366 CG ARG A 38 -0.425 11.770 -4.012 1.00 0.00 C ATOM 367 CD ARG A 38 -0.107 13.185 -4.466 1.00 0.00 C ATOM 368 NE ARG A 38 0.657 13.204 -5.711 1.00 0.00 N ATOM 369 CZ ARG A 38 0.143 13.544 -6.889 1.00 0.00 C ATOM 370 NH1 ARG A 38 -1.135 13.888 -6.986 1.00 0.00 N ATOM 371 NH2 ARG A 38 0.906 13.540 -7.973 1.00 0.00 N ATOM 0 H ARG A 38 -1.889 9.032 -2.710 1.00 0.00 H new ATOM 0 HA ARG A 38 0.133 10.759 -1.422 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -2.296 11.716 -2.976 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -1.079 12.717 -2.209 1.00 0.00 H new ATOM 0 HG2 ARG A 38 0.502 11.218 -3.859 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -0.979 11.251 -4.794 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -1.036 13.739 -4.603 1.00 0.00 H new ATOM 0 HD3 ARG A 38 0.458 13.697 -3.687 1.00 0.00 H new ATOM 0 HE ARG A 38 1.642 12.941 -5.674 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -1.727 13.892 -6.155 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -1.526 14.148 -7.892 1.00 0.00 H new ATOM 0 HH21 ARG A 38 1.889 13.276 -7.904 1.00 0.00 H new ATOM 0 HH22 ARG A 38 0.510 13.801 -8.876 1.00 0.00 H new ATOM 385 N SER A 39 -1.709 11.654 0.258 1.00 0.00 N ATOM 386 CA SER A 39 -2.554 11.779 1.443 1.00 0.00 C ATOM 387 C SER A 39 -4.031 11.652 1.081 1.00 0.00 C ATOM 388 O SER A 39 -4.462 12.102 0.019 1.00 0.00 O ATOM 389 CB SER A 39 -2.299 13.116 2.137 1.00 0.00 C ATOM 390 OG SER A 39 -3.293 13.384 3.112 1.00 0.00 O ATOM 0 H SER A 39 -1.032 12.408 0.142 1.00 0.00 H new ATOM 0 HA SER A 39 -2.299 10.968 2.125 1.00 0.00 H new ATOM 0 HB2 SER A 39 -1.317 13.102 2.609 1.00 0.00 H new ATOM 0 HB3 SER A 39 -2.286 13.916 1.397 1.00 0.00 H new ATOM 0 HG SER A 39 -3.106 14.244 3.542 1.00 0.00 H new ATOM 396 N GLY A 40 -4.798 11.033 1.974 1.00 0.00 N ATOM 397 CA GLY A 40 -6.219 10.845 1.744 1.00 0.00 C ATOM 398 C GLY A 40 -6.513 10.181 0.413 1.00 0.00 C ATOM 399 O GLY A 40 -7.187 10.760 -0.439 1.00 0.00 O ATOM 0 H GLY A 40 -4.457 10.656 2.858 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -6.636 10.239 2.548 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -6.720 11.812 1.782 1.00 0.00 H new ATOM 403 N GLU A 41 -6.005 8.964 0.230 1.00 0.00 N ATOM 404 CA GLU A 41 -6.220 8.229 -1.014 1.00 0.00 C ATOM 405 C GLU A 41 -6.560 6.767 -0.746 1.00 0.00 C ATOM 406 O GLU A 41 -5.806 6.056 -0.085 1.00 0.00 O ATOM 407 CB GLU A 41 -4.982 8.322 -1.907 1.00 0.00 C ATOM 408 CG GLU A 41 -4.879 9.633 -2.670 1.00 0.00 C ATOM 409 CD GLU A 41 -4.435 9.440 -4.107 1.00 0.00 C ATOM 410 OE1 GLU A 41 -3.214 9.332 -4.341 1.00 0.00 O ATOM 411 OE2 GLU A 41 -5.309 9.395 -4.998 1.00 0.00 O ATOM 0 H GLU A 41 -5.445 8.468 0.923 1.00 0.00 H new ATOM 0 HA GLU A 41 -7.067 8.685 -1.526 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -4.091 8.198 -1.292 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -4.995 7.497 -2.619 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -5.847 10.133 -2.657 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -4.174 10.290 -2.161 1.00 0.00 H new ATOM 418 N VAL A 42 -7.698 6.326 -1.277 1.00 0.00 N ATOM 419 CA VAL A 42 -8.143 4.947 -1.107 1.00 0.00 C ATOM 420 C VAL A 42 -7.546 4.046 -2.183 1.00 0.00 C ATOM 421 O VAL A 42 -7.539 4.394 -3.364 1.00 0.00 O ATOM 422 CB VAL A 42 -9.679 4.839 -1.159 1.00 0.00 C ATOM 423 CG1 VAL A 42 -10.136 3.478 -0.656 1.00 0.00 C ATOM 424 CG2 VAL A 42 -10.324 5.957 -0.351 1.00 0.00 C ATOM 0 H VAL A 42 -8.329 6.906 -1.830 1.00 0.00 H new ATOM 0 HA VAL A 42 -7.798 4.621 -0.126 1.00 0.00 H new ATOM 0 HB VAL A 42 -9.996 4.944 -2.197 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -11.224 3.420 -0.700 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -9.705 2.696 -1.281 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -9.807 3.342 0.374 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -11.409 5.863 -0.401 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -10.001 5.888 0.688 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -10.025 6.922 -0.761 1.00 0.00 H new ATOM 434 N VAL A 43 -7.039 2.892 -1.765 1.00 0.00 N ATOM 435 CA VAL A 43 -6.430 1.943 -2.691 1.00 0.00 C ATOM 436 C VAL A 43 -6.982 0.534 -2.486 1.00 0.00 C ATOM 437 O VAL A 43 -7.247 0.120 -1.362 1.00 0.00 O ATOM 438 CB VAL A 43 -4.897 1.911 -2.514 1.00 0.00 C ATOM 439 CG1 VAL A 43 -4.269 0.825 -3.373 1.00 0.00 C ATOM 440 CG2 VAL A 43 -4.295 3.269 -2.839 1.00 0.00 C ATOM 0 H VAL A 43 -7.037 2.590 -0.791 1.00 0.00 H new ATOM 0 HA VAL A 43 -6.675 2.277 -3.699 1.00 0.00 H new ATOM 0 HB VAL A 43 -4.682 1.678 -1.471 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.189 0.826 -3.228 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -4.673 -0.146 -3.085 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -4.494 1.015 -4.422 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -3.214 3.228 -2.709 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -4.527 3.532 -3.871 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -4.713 4.022 -2.170 1.00 0.00 H new ATOM 450 N GLU A 44 -7.130 -0.208 -3.578 1.00 0.00 N ATOM 451 CA GLU A 44 -7.621 -1.578 -3.504 1.00 0.00 C ATOM 452 C GLU A 44 -6.437 -2.537 -3.427 1.00 0.00 C ATOM 453 O GLU A 44 -5.611 -2.586 -4.339 1.00 0.00 O ATOM 454 CB GLU A 44 -8.489 -1.907 -4.721 1.00 0.00 C ATOM 455 CG GLU A 44 -9.403 -3.102 -4.510 1.00 0.00 C ATOM 456 CD GLU A 44 -10.133 -3.509 -5.774 1.00 0.00 C ATOM 457 OE1 GLU A 44 -9.504 -4.150 -6.642 1.00 0.00 O ATOM 458 OE2 GLU A 44 -11.332 -3.183 -5.898 1.00 0.00 O ATOM 0 H GLU A 44 -6.918 0.115 -4.522 1.00 0.00 H new ATOM 0 HA GLU A 44 -8.235 -1.687 -2.610 1.00 0.00 H new ATOM 0 HB2 GLU A 44 -9.095 -1.036 -4.971 1.00 0.00 H new ATOM 0 HB3 GLU A 44 -7.842 -2.101 -5.577 1.00 0.00 H new ATOM 0 HG2 GLU A 44 -8.815 -3.945 -4.147 1.00 0.00 H new ATOM 0 HG3 GLU A 44 -10.132 -2.865 -3.735 1.00 0.00 H new ATOM 465 N VAL A 45 -6.343 -3.283 -2.329 1.00 0.00 N ATOM 466 CA VAL A 45 -5.237 -4.216 -2.143 1.00 0.00 C ATOM 467 C VAL A 45 -5.466 -5.507 -2.921 1.00 0.00 C ATOM 468 O VAL A 45 -6.534 -6.115 -2.846 1.00 0.00 O ATOM 469 CB VAL A 45 -5.018 -4.549 -0.654 1.00 0.00 C ATOM 470 CG1 VAL A 45 -4.020 -5.687 -0.493 1.00 0.00 C ATOM 471 CG2 VAL A 45 -4.550 -3.315 0.101 1.00 0.00 C ATOM 0 H VAL A 45 -7.014 -3.260 -1.561 1.00 0.00 H new ATOM 0 HA VAL A 45 -4.344 -3.722 -2.526 1.00 0.00 H new ATOM 0 HB VAL A 45 -5.970 -4.873 -0.233 1.00 0.00 H new ATOM 0 HG11 VAL A 45 -3.882 -5.903 0.566 1.00 0.00 H new ATOM 0 HG12 VAL A 45 -4.397 -6.576 -0.999 1.00 0.00 H new ATOM 0 HG13 VAL A 45 -3.065 -5.398 -0.931 1.00 0.00 H new ATOM 0 HG21 VAL A 45 -4.400 -3.566 1.151 1.00 0.00 H new ATOM 0 HG22 VAL A 45 -3.611 -2.962 -0.326 1.00 0.00 H new ATOM 0 HG23 VAL A 45 -5.303 -2.531 0.020 1.00 0.00 H new ATOM 481 N LEU A 46 -4.447 -5.914 -3.670 1.00 0.00 N ATOM 482 CA LEU A 46 -4.516 -7.126 -4.472 1.00 0.00 C ATOM 483 C LEU A 46 -4.017 -8.332 -3.682 1.00 0.00 C ATOM 484 O LEU A 46 -4.334 -9.475 -4.013 1.00 0.00 O ATOM 485 CB LEU A 46 -3.688 -6.955 -5.748 1.00 0.00 C ATOM 486 CG LEU A 46 -4.492 -6.957 -7.048 1.00 0.00 C ATOM 487 CD1 LEU A 46 -3.880 -5.998 -8.057 1.00 0.00 C ATOM 488 CD2 LEU A 46 -4.571 -8.362 -7.626 1.00 0.00 C ATOM 0 H LEU A 46 -3.559 -5.417 -3.737 1.00 0.00 H new ATOM 0 HA LEU A 46 -5.558 -7.302 -4.740 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -3.136 -6.017 -5.682 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -2.950 -7.756 -5.794 1.00 0.00 H new ATOM 0 HG LEU A 46 -5.504 -6.620 -6.825 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -4.466 -6.014 -8.976 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -3.878 -4.989 -7.645 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -2.856 -6.303 -8.275 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -5.147 -8.343 -8.551 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -3.565 -8.728 -7.832 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -5.057 -9.024 -6.909 1.00 0.00 H new ATOM 500 N ASP A 47 -3.236 -8.071 -2.636 1.00 0.00 N ATOM 501 CA ASP A 47 -2.697 -9.140 -1.801 1.00 0.00 C ATOM 502 C ASP A 47 -2.128 -8.593 -0.493 1.00 0.00 C ATOM 503 O ASP A 47 -0.978 -8.158 -0.439 1.00 0.00 O ATOM 504 CB ASP A 47 -1.613 -9.906 -2.559 1.00 0.00 C ATOM 505 CG ASP A 47 -1.925 -11.385 -2.677 1.00 0.00 C ATOM 506 OD1 ASP A 47 -2.491 -11.951 -1.718 1.00 0.00 O ATOM 507 OD2 ASP A 47 -1.603 -11.978 -3.728 1.00 0.00 O ATOM 0 H ASP A 47 -2.963 -7.131 -2.348 1.00 0.00 H new ATOM 0 HA ASP A 47 -3.516 -9.817 -1.558 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -1.501 -9.480 -3.556 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -0.658 -9.779 -2.049 1.00 0.00 H new ATOM 512 N SER A 48 -2.938 -8.633 0.561 1.00 0.00 N ATOM 513 CA SER A 48 -2.518 -8.158 1.878 1.00 0.00 C ATOM 514 C SER A 48 -1.672 -9.196 2.575 1.00 0.00 C ATOM 515 O SER A 48 -1.237 -8.987 3.708 1.00 0.00 O ATOM 516 CB SER A 48 -3.734 -7.806 2.736 1.00 0.00 C ATOM 517 OG SER A 48 -4.893 -8.483 2.283 1.00 0.00 O ATOM 0 H SER A 48 -3.893 -8.991 0.529 1.00 0.00 H new ATOM 0 HA SER A 48 -1.918 -7.259 1.738 1.00 0.00 H new ATOM 0 HB2 SER A 48 -3.538 -8.070 3.775 1.00 0.00 H new ATOM 0 HB3 SER A 48 -3.904 -6.730 2.707 1.00 0.00 H new ATOM 0 HG SER A 48 -5.655 -8.242 2.850 1.00 0.00 H new ATOM 523 N SER A 49 -1.406 -10.307 1.898 1.00 0.00 N ATOM 524 CA SER A 49 -0.575 -11.319 2.502 1.00 0.00 C ATOM 525 C SER A 49 0.868 -10.849 2.459 1.00 0.00 C ATOM 526 O SER A 49 1.456 -10.708 1.387 1.00 0.00 O ATOM 527 CB SER A 49 -0.721 -12.651 1.763 1.00 0.00 C ATOM 528 OG SER A 49 -0.299 -13.733 2.575 1.00 0.00 O ATOM 0 H SER A 49 -1.745 -10.519 0.960 1.00 0.00 H new ATOM 0 HA SER A 49 -0.885 -11.476 3.535 1.00 0.00 H new ATOM 0 HB2 SER A 49 -1.761 -12.796 1.470 1.00 0.00 H new ATOM 0 HB3 SER A 49 -0.132 -12.629 0.846 1.00 0.00 H new ATOM 0 HG SER A 49 -0.404 -14.573 2.081 1.00 0.00 H new ATOM 534 N ASN A 50 1.405 -10.606 3.646 1.00 0.00 N ATOM 535 CA ASN A 50 2.771 -10.127 3.839 1.00 0.00 C ATOM 536 C ASN A 50 2.880 -9.502 5.228 1.00 0.00 C ATOM 537 O ASN A 50 1.860 -9.188 5.843 1.00 0.00 O ATOM 538 CB ASN A 50 3.131 -9.094 2.778 1.00 0.00 C ATOM 539 CG ASN A 50 4.029 -9.646 1.691 1.00 0.00 C ATOM 540 OD1 ASN A 50 5.026 -10.312 1.966 1.00 0.00 O ATOM 541 ND2 ASN A 50 3.671 -9.366 0.442 1.00 0.00 N ATOM 0 H ASN A 50 0.896 -10.738 4.520 1.00 0.00 H new ATOM 0 HA ASN A 50 3.463 -10.964 3.749 1.00 0.00 H new ATOM 0 HB2 ASN A 50 2.216 -8.713 2.326 1.00 0.00 H new ATOM 0 HB3 ASN A 50 3.627 -8.249 3.256 1.00 0.00 H new ATOM 0 HD21 ASN A 50 4.232 -9.708 -0.338 1.00 0.00 H new ATOM 0 HD22 ASN A 50 2.835 -8.809 0.264 1.00 0.00 H new ATOM 548 N PRO A 51 4.098 -9.333 5.764 1.00 0.00 N ATOM 549 CA PRO A 51 4.285 -8.771 7.095 1.00 0.00 C ATOM 550 C PRO A 51 4.418 -7.249 7.126 1.00 0.00 C ATOM 551 O PRO A 51 4.449 -6.655 8.204 1.00 0.00 O ATOM 552 CB PRO A 51 5.586 -9.430 7.538 1.00 0.00 C ATOM 553 CG PRO A 51 6.379 -9.579 6.279 1.00 0.00 C ATOM 554 CD PRO A 51 5.385 -9.704 5.145 1.00 0.00 C ATOM 0 HA PRO A 51 3.423 -8.960 7.735 1.00 0.00 H new ATOM 0 HB2 PRO A 51 6.113 -8.816 8.268 1.00 0.00 H new ATOM 0 HB3 PRO A 51 5.402 -10.396 8.007 1.00 0.00 H new ATOM 0 HG2 PRO A 51 7.030 -8.718 6.129 1.00 0.00 H new ATOM 0 HG3 PRO A 51 7.021 -10.459 6.329 1.00 0.00 H new ATOM 0 HD2 PRO A 51 5.637 -9.041 4.317 1.00 0.00 H new ATOM 0 HD3 PRO A 51 5.359 -10.718 4.745 1.00 0.00 H new ATOM 562 N SER A 52 4.500 -6.612 5.961 1.00 0.00 N ATOM 563 CA SER A 52 4.633 -5.156 5.923 1.00 0.00 C ATOM 564 C SER A 52 4.343 -4.584 4.539 1.00 0.00 C ATOM 565 O SER A 52 3.689 -3.549 4.417 1.00 0.00 O ATOM 566 CB SER A 52 6.036 -4.743 6.371 1.00 0.00 C ATOM 567 OG SER A 52 5.979 -3.840 7.461 1.00 0.00 O ATOM 0 H SER A 52 4.478 -7.067 5.049 1.00 0.00 H new ATOM 0 HA SER A 52 3.891 -4.747 6.609 1.00 0.00 H new ATOM 0 HB2 SER A 52 6.605 -5.628 6.657 1.00 0.00 H new ATOM 0 HB3 SER A 52 6.565 -4.280 5.538 1.00 0.00 H new ATOM 0 HG SER A 52 6.889 -3.593 7.729 1.00 0.00 H new ATOM 573 N TRP A 53 4.837 -5.243 3.498 1.00 0.00 N ATOM 574 CA TRP A 53 4.624 -4.764 2.135 1.00 0.00 C ATOM 575 C TRP A 53 3.590 -5.612 1.402 1.00 0.00 C ATOM 576 O TRP A 53 3.836 -6.777 1.101 1.00 0.00 O ATOM 577 CB TRP A 53 5.941 -4.781 1.356 1.00 0.00 C ATOM 578 CG TRP A 53 6.778 -3.557 1.563 1.00 0.00 C ATOM 579 CD1 TRP A 53 7.714 -3.360 2.536 1.00 0.00 C ATOM 580 CD2 TRP A 53 6.759 -2.360 0.775 1.00 0.00 C ATOM 581 NE1 TRP A 53 8.279 -2.115 2.404 1.00 0.00 N ATOM 582 CE2 TRP A 53 7.710 -1.482 1.331 1.00 0.00 C ATOM 583 CE3 TRP A 53 6.034 -1.944 -0.345 1.00 0.00 C ATOM 584 CZ2 TRP A 53 7.952 -0.215 0.806 1.00 0.00 C ATOM 585 CZ3 TRP A 53 6.276 -0.685 -0.864 1.00 0.00 C ATOM 586 CH2 TRP A 53 7.229 0.164 -0.290 1.00 0.00 C ATOM 0 H TRP A 53 5.383 -6.102 3.568 1.00 0.00 H new ATOM 0 HA TRP A 53 4.249 -3.742 2.199 1.00 0.00 H new ATOM 0 HB2 TRP A 53 6.516 -5.658 1.652 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.723 -4.886 0.293 1.00 0.00 H new ATOM 0 HD1 TRP A 53 7.973 -4.079 3.299 1.00 0.00 H new ATOM 0 HE1 TRP A 53 9.004 -1.726 3.007 1.00 0.00 H new ATOM 0 HE3 TRP A 53 5.299 -2.593 -0.797 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 8.684 0.444 1.249 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 5.720 -0.351 -1.727 1.00 0.00 H new ATOM 0 HH2 TRP A 53 7.397 1.139 -0.722 1.00 0.00 H new ATOM 597 N TRP A 54 2.441 -5.013 1.096 1.00 0.00 N ATOM 598 CA TRP A 54 1.387 -5.720 0.377 1.00 0.00 C ATOM 599 C TRP A 54 1.264 -5.191 -1.049 1.00 0.00 C ATOM 600 O TRP A 54 1.483 -4.007 -1.304 1.00 0.00 O ATOM 601 CB TRP A 54 0.030 -5.576 1.075 1.00 0.00 C ATOM 602 CG TRP A 54 0.023 -5.917 2.534 1.00 0.00 C ATOM 603 CD1 TRP A 54 0.918 -6.692 3.203 1.00 0.00 C ATOM 604 CD2 TRP A 54 -0.950 -5.503 3.500 1.00 0.00 C ATOM 605 NE1 TRP A 54 0.558 -6.801 4.523 1.00 0.00 N ATOM 606 CE2 TRP A 54 -0.582 -6.072 4.733 1.00 0.00 C ATOM 607 CE3 TRP A 54 -2.097 -4.707 3.441 1.00 0.00 C ATOM 608 CZ2 TRP A 54 -1.320 -5.870 5.897 1.00 0.00 C ATOM 609 CZ3 TRP A 54 -2.829 -4.506 4.597 1.00 0.00 C ATOM 610 CH2 TRP A 54 -2.438 -5.085 5.810 1.00 0.00 C ATOM 0 H TRP A 54 2.218 -4.046 1.333 1.00 0.00 H new ATOM 0 HA TRP A 54 1.664 -6.774 0.361 1.00 0.00 H new ATOM 0 HB2 TRP A 54 -0.314 -4.548 0.957 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -0.692 -6.214 0.566 1.00 0.00 H new ATOM 0 HD1 TRP A 54 1.787 -7.155 2.759 1.00 0.00 H new ATOM 0 HE1 TRP A 54 1.058 -7.337 5.232 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -2.406 -4.257 2.509 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 -1.021 -6.316 6.834 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 -3.717 -3.892 4.563 1.00 0.00 H new ATOM 0 HH2 TRP A 54 -3.031 -4.909 6.695 1.00 0.00 H new ATOM 621 N THR A 55 0.904 -6.076 -1.974 1.00 0.00 N ATOM 622 CA THR A 55 0.738 -5.697 -3.373 1.00 0.00 C ATOM 623 C THR A 55 -0.672 -5.175 -3.639 1.00 0.00 C ATOM 624 O THR A 55 -1.652 -5.907 -3.492 1.00 0.00 O ATOM 625 CB THR A 55 1.017 -6.884 -4.314 1.00 0.00 C ATOM 626 OG1 THR A 55 2.256 -7.511 -3.959 1.00 0.00 O ATOM 627 CG2 THR A 55 1.071 -6.427 -5.764 1.00 0.00 C ATOM 0 H THR A 55 0.722 -7.061 -1.780 1.00 0.00 H new ATOM 0 HA THR A 55 1.460 -4.906 -3.573 1.00 0.00 H new ATOM 0 HB THR A 55 0.203 -7.601 -4.207 1.00 0.00 H new ATOM 0 HG1 THR A 55 2.425 -8.266 -4.561 1.00 0.00 H new ATOM 0 HG21 THR A 55 1.269 -7.284 -6.408 1.00 0.00 H new ATOM 0 HG22 THR A 55 0.117 -5.979 -6.040 1.00 0.00 H new ATOM 0 HG23 THR A 55 1.866 -5.691 -5.884 1.00 0.00 H new ATOM 635 N GLY A 56 -0.769 -3.908 -4.032 1.00 0.00 N ATOM 636 CA GLY A 56 -2.064 -3.309 -4.316 1.00 0.00 C ATOM 637 C GLY A 56 -2.019 -2.396 -5.526 1.00 0.00 C ATOM 638 O GLY A 56 -1.007 -2.338 -6.223 1.00 0.00 O ATOM 0 H GLY A 56 0.027 -3.283 -4.159 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -2.798 -4.097 -4.485 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -2.399 -2.742 -3.447 1.00 0.00 H new ATOM 642 N ARG A 57 -3.113 -1.684 -5.785 1.00 0.00 N ATOM 643 CA ARG A 57 -3.171 -0.777 -6.929 1.00 0.00 C ATOM 644 C ARG A 57 -4.055 0.434 -6.650 1.00 0.00 C ATOM 645 O ARG A 57 -5.176 0.302 -6.157 1.00 0.00 O ATOM 646 CB ARG A 57 -3.681 -1.514 -8.169 1.00 0.00 C ATOM 647 CG ARG A 57 -4.952 -2.310 -7.919 1.00 0.00 C ATOM 648 CD ARG A 57 -6.058 -1.918 -8.886 1.00 0.00 C ATOM 649 NE ARG A 57 -7.329 -1.700 -8.203 1.00 0.00 N ATOM 650 CZ ARG A 57 -8.515 -1.860 -8.783 1.00 0.00 C ATOM 651 NH1 ARG A 57 -8.592 -2.244 -10.050 1.00 0.00 N ATOM 652 NH2 ARG A 57 -9.625 -1.636 -8.095 1.00 0.00 N ATOM 0 H ARG A 57 -3.964 -1.716 -5.224 1.00 0.00 H new ATOM 0 HA ARG A 57 -2.157 -0.419 -7.109 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -3.865 -0.790 -8.963 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -2.903 -2.189 -8.527 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -4.741 -3.375 -8.019 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -5.289 -2.147 -6.895 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -5.771 -1.010 -9.416 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -6.179 -2.700 -9.635 1.00 0.00 H new ATOM 0 HE ARG A 57 -7.306 -1.409 -7.226 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -7.740 -2.418 -10.583 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -9.503 -2.366 -10.492 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -9.570 -1.341 -7.120 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -10.534 -1.759 -8.540 1.00 0.00 H new ATOM 666 N LEU A 58 -3.542 1.611 -6.991 1.00 0.00 N ATOM 667 CA LEU A 58 -4.268 2.861 -6.804 1.00 0.00 C ATOM 668 C LEU A 58 -4.882 3.302 -8.124 1.00 0.00 C ATOM 669 O LEU A 58 -4.170 3.503 -9.107 1.00 0.00 O ATOM 670 CB LEU A 58 -3.324 3.945 -6.271 1.00 0.00 C ATOM 671 CG LEU A 58 -3.908 5.360 -6.219 1.00 0.00 C ATOM 672 CD1 LEU A 58 -3.676 5.986 -4.853 1.00 0.00 C ATOM 673 CD2 LEU A 58 -3.298 6.224 -7.312 1.00 0.00 C ATOM 0 H LEU A 58 -2.616 1.725 -7.403 1.00 0.00 H new ATOM 0 HA LEU A 58 -5.065 2.705 -6.077 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -3.007 3.664 -5.267 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -2.430 3.962 -6.894 1.00 0.00 H new ATOM 0 HG LEU A 58 -4.983 5.296 -6.387 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -4.098 6.991 -4.837 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -4.158 5.378 -4.087 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -2.606 6.039 -4.654 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -3.723 7.227 -7.263 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -2.218 6.280 -7.172 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -3.515 5.786 -8.286 1.00 0.00 H new ATOM 685 N HIS A 59 -6.205 3.432 -8.148 1.00 0.00 N ATOM 686 CA HIS A 59 -6.912 3.827 -9.360 1.00 0.00 C ATOM 687 C HIS A 59 -6.737 2.759 -10.437 1.00 0.00 C ATOM 688 O HIS A 59 -7.529 1.820 -10.521 1.00 0.00 O ATOM 689 CB HIS A 59 -6.407 5.183 -9.867 1.00 0.00 C ATOM 690 CG HIS A 59 -6.848 6.341 -9.028 1.00 0.00 C ATOM 691 ND1 HIS A 59 -8.028 6.348 -8.315 1.00 0.00 N ATOM 692 CD2 HIS A 59 -6.261 7.539 -8.791 1.00 0.00 C ATOM 693 CE1 HIS A 59 -8.149 7.499 -7.678 1.00 0.00 C ATOM 694 NE2 HIS A 59 -7.090 8.239 -7.950 1.00 0.00 N ATOM 0 H HIS A 59 -6.808 3.269 -7.342 1.00 0.00 H new ATOM 0 HA HIS A 59 -7.972 3.925 -9.127 1.00 0.00 H new ATOM 0 HB2 HIS A 59 -5.318 5.165 -9.902 1.00 0.00 H new ATOM 0 HB3 HIS A 59 -6.756 5.332 -10.889 1.00 0.00 H new ATOM 0 HD2 HIS A 59 -5.317 7.880 -9.190 1.00 0.00 H new ATOM 0 HE1 HIS A 59 -8.974 7.786 -7.043 1.00 0.00 H new ATOM 0 HE2 HIS A 59 -6.916 9.179 -7.593 1.00 0.00 H new ATOM 703 N ASN A 60 -5.692 2.897 -11.250 1.00 0.00 N ATOM 704 CA ASN A 60 -5.416 1.932 -12.309 1.00 0.00 C ATOM 705 C ASN A 60 -3.936 1.560 -12.348 1.00 0.00 C ATOM 706 O ASN A 60 -3.502 0.802 -13.216 1.00 0.00 O ATOM 707 CB ASN A 60 -5.850 2.489 -13.667 1.00 0.00 C ATOM 708 CG ASN A 60 -7.340 2.351 -13.908 1.00 0.00 C ATOM 709 OD1 ASN A 60 -8.146 2.470 -12.985 1.00 0.00 O ATOM 710 ND2 ASN A 60 -7.716 2.100 -15.157 1.00 0.00 N ATOM 0 H ASN A 60 -5.024 3.666 -11.195 1.00 0.00 H new ATOM 0 HA ASN A 60 -5.989 1.030 -12.093 1.00 0.00 H new ATOM 0 HB2 ASN A 60 -5.572 3.541 -13.729 1.00 0.00 H new ATOM 0 HB3 ASN A 60 -5.309 1.969 -14.458 1.00 0.00 H new ATOM 0 HD21 ASN A 60 -8.706 1.998 -15.381 1.00 0.00 H new ATOM 0 HD22 ASN A 60 -7.015 2.009 -15.892 1.00 0.00 H new ATOM 717 N LYS A 61 -3.168 2.087 -11.400 1.00 0.00 N ATOM 718 CA LYS A 61 -1.742 1.799 -11.321 1.00 0.00 C ATOM 719 C LYS A 61 -1.487 0.692 -10.306 1.00 0.00 C ATOM 720 O LYS A 61 -2.005 0.737 -9.193 1.00 0.00 O ATOM 721 CB LYS A 61 -0.962 3.058 -10.932 1.00 0.00 C ATOM 722 CG LYS A 61 -1.048 4.172 -11.963 1.00 0.00 C ATOM 723 CD LYS A 61 -0.453 5.466 -11.436 1.00 0.00 C ATOM 724 CE LYS A 61 0.787 5.872 -12.218 1.00 0.00 C ATOM 725 NZ LYS A 61 0.535 5.902 -13.685 1.00 0.00 N ATOM 0 H LYS A 61 -3.511 2.717 -10.675 1.00 0.00 H new ATOM 0 HA LYS A 61 -1.400 1.467 -12.301 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -1.338 3.428 -9.978 1.00 0.00 H new ATOM 0 HB3 LYS A 61 0.085 2.794 -10.781 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -0.523 3.871 -12.869 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -2.090 4.335 -12.238 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -1.197 6.260 -11.495 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -0.197 5.347 -10.383 1.00 0.00 H new ATOM 0 HE2 LYS A 61 1.119 6.856 -11.887 1.00 0.00 H new ATOM 0 HE3 LYS A 61 1.596 5.174 -12.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 1.071 6.684 -14.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 0.839 5.002 -14.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -0.481 6.041 -13.860 1.00 0.00 H new ATOM 739 N LEU A 62 -0.695 -0.303 -10.693 1.00 0.00 N ATOM 740 CA LEU A 62 -0.394 -1.420 -9.803 1.00 0.00 C ATOM 741 C LEU A 62 0.999 -1.282 -9.202 1.00 0.00 C ATOM 742 O LEU A 62 1.898 -0.704 -9.814 1.00 0.00 O ATOM 743 CB LEU A 62 -0.503 -2.750 -10.554 1.00 0.00 C ATOM 744 CG LEU A 62 -1.586 -2.804 -11.633 1.00 0.00 C ATOM 745 CD1 LEU A 62 -1.108 -3.621 -12.824 1.00 0.00 C ATOM 746 CD2 LEU A 62 -2.873 -3.384 -11.067 1.00 0.00 C ATOM 0 H LEU A 62 -0.253 -0.359 -11.610 1.00 0.00 H new ATOM 0 HA LEU A 62 -1.124 -1.405 -8.994 1.00 0.00 H new ATOM 0 HB2 LEU A 62 0.460 -2.967 -11.017 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -0.694 -3.542 -9.830 1.00 0.00 H new ATOM 0 HG LEU A 62 -1.788 -1.788 -11.972 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -1.890 -3.650 -13.583 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -0.212 -3.163 -13.243 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -0.879 -4.636 -12.500 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -3.633 -3.415 -11.848 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -2.687 -4.394 -10.701 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -3.223 -2.759 -10.245 1.00 0.00 H new ATOM 758 N GLY A 63 1.165 -1.815 -7.995 1.00 0.00 N ATOM 759 CA GLY A 63 2.446 -1.742 -7.320 1.00 0.00 C ATOM 760 C GLY A 63 2.324 -1.925 -5.819 1.00 0.00 C ATOM 761 O GLY A 63 1.287 -1.621 -5.230 1.00 0.00 O ATOM 0 H GLY A 63 0.433 -2.297 -7.473 1.00 0.00 H new ATOM 0 HA2 GLY A 63 3.109 -2.507 -7.723 1.00 0.00 H new ATOM 0 HA3 GLY A 63 2.908 -0.777 -7.529 1.00 0.00 H new ATOM 765 N LEU A 64 3.388 -2.425 -5.199 1.00 0.00 N ATOM 766 CA LEU A 64 3.401 -2.655 -3.757 1.00 0.00 C ATOM 767 C LEU A 64 3.266 -1.341 -2.991 1.00 0.00 C ATOM 768 O LEU A 64 3.386 -0.261 -3.567 1.00 0.00 O ATOM 769 CB LEU A 64 4.692 -3.369 -3.345 1.00 0.00 C ATOM 770 CG LEU A 64 5.342 -4.219 -4.439 1.00 0.00 C ATOM 771 CD1 LEU A 64 6.724 -4.680 -4.007 1.00 0.00 C ATOM 772 CD2 LEU A 64 4.463 -5.413 -4.782 1.00 0.00 C ATOM 0 H LEU A 64 4.255 -2.679 -5.673 1.00 0.00 H new ATOM 0 HA LEU A 64 2.548 -3.287 -3.509 1.00 0.00 H new ATOM 0 HB2 LEU A 64 5.412 -2.621 -3.012 1.00 0.00 H new ATOM 0 HB3 LEU A 64 4.478 -4.009 -2.489 1.00 0.00 H new ATOM 0 HG LEU A 64 5.449 -3.604 -5.333 1.00 0.00 H new ATOM 0 HD11 LEU A 64 7.170 -5.283 -4.798 1.00 0.00 H new ATOM 0 HD12 LEU A 64 7.354 -3.811 -3.814 1.00 0.00 H new ATOM 0 HD13 LEU A 64 6.641 -5.277 -3.099 1.00 0.00 H new ATOM 0 HD21 LEU A 64 4.942 -6.005 -5.562 1.00 0.00 H new ATOM 0 HD22 LEU A 64 4.322 -6.028 -3.893 1.00 0.00 H new ATOM 0 HD23 LEU A 64 3.494 -5.062 -5.137 1.00 0.00 H new ATOM 784 N PHE A 65 3.011 -1.441 -1.689 1.00 0.00 N ATOM 785 CA PHE A 65 2.857 -0.259 -0.847 1.00 0.00 C ATOM 786 C PHE A 65 3.182 -0.583 0.613 1.00 0.00 C ATOM 787 O PHE A 65 3.155 -1.747 1.015 1.00 0.00 O ATOM 788 CB PHE A 65 1.430 0.292 -0.961 1.00 0.00 C ATOM 789 CG PHE A 65 0.459 -0.321 0.008 1.00 0.00 C ATOM 790 CD1 PHE A 65 0.337 0.188 1.288 1.00 0.00 C ATOM 791 CD2 PHE A 65 -0.319 -1.408 -0.355 1.00 0.00 C ATOM 792 CE1 PHE A 65 -0.539 -0.370 2.190 1.00 0.00 C ATOM 793 CE2 PHE A 65 -1.203 -1.973 0.544 1.00 0.00 C ATOM 794 CZ PHE A 65 -1.313 -1.453 1.821 1.00 0.00 C ATOM 0 H PHE A 65 2.907 -2.327 -1.195 1.00 0.00 H new ATOM 0 HA PHE A 65 3.558 0.500 -1.194 1.00 0.00 H new ATOM 0 HB2 PHE A 65 1.454 1.370 -0.802 1.00 0.00 H new ATOM 0 HB3 PHE A 65 1.068 0.127 -1.976 1.00 0.00 H new ATOM 0 HD1 PHE A 65 0.938 1.035 1.584 1.00 0.00 H new ATOM 0 HD2 PHE A 65 -0.234 -1.818 -1.351 1.00 0.00 H new ATOM 0 HE1 PHE A 65 -0.622 0.039 3.186 1.00 0.00 H new ATOM 0 HE2 PHE A 65 -1.807 -2.819 0.250 1.00 0.00 H new ATOM 0 HZ PHE A 65 -2.002 -1.892 2.527 1.00 0.00 H new ATOM 804 N PRO A 66 3.484 0.445 1.433 1.00 0.00 N ATOM 805 CA PRO A 66 3.803 0.254 2.852 1.00 0.00 C ATOM 806 C PRO A 66 2.551 0.095 3.713 1.00 0.00 C ATOM 807 O PRO A 66 1.867 1.074 4.014 1.00 0.00 O ATOM 808 CB PRO A 66 4.520 1.552 3.203 1.00 0.00 C ATOM 809 CG PRO A 66 3.840 2.568 2.357 1.00 0.00 C ATOM 810 CD PRO A 66 3.544 1.877 1.053 1.00 0.00 C ATOM 0 HA PRO A 66 4.386 -0.650 3.031 1.00 0.00 H new ATOM 0 HB2 PRO A 66 4.428 1.787 4.263 1.00 0.00 H new ATOM 0 HB3 PRO A 66 5.586 1.494 2.981 1.00 0.00 H new ATOM 0 HG2 PRO A 66 2.924 2.922 2.830 1.00 0.00 H new ATOM 0 HG3 PRO A 66 4.476 3.439 2.203 1.00 0.00 H new ATOM 0 HD2 PRO A 66 2.603 2.219 0.621 1.00 0.00 H new ATOM 0 HD3 PRO A 66 4.322 2.065 0.313 1.00 0.00 H new ATOM 818 N ALA A 67 2.253 -1.138 4.109 1.00 0.00 N ATOM 819 CA ALA A 67 1.079 -1.410 4.935 1.00 0.00 C ATOM 820 C ALA A 67 1.191 -0.731 6.296 1.00 0.00 C ATOM 821 O ALA A 67 0.221 -0.674 7.053 1.00 0.00 O ATOM 822 CB ALA A 67 0.885 -2.910 5.108 1.00 0.00 C ATOM 0 H ALA A 67 2.805 -1.963 3.873 1.00 0.00 H new ATOM 0 HA ALA A 67 0.209 -0.999 4.423 1.00 0.00 H new ATOM 0 HB1 ALA A 67 0.006 -3.094 5.726 1.00 0.00 H new ATOM 0 HB2 ALA A 67 0.746 -3.374 4.132 1.00 0.00 H new ATOM 0 HB3 ALA A 67 1.764 -3.337 5.591 1.00 0.00 H new ATOM 828 N ASN A 68 2.379 -0.215 6.603 1.00 0.00 N ATOM 829 CA ASN A 68 2.611 0.461 7.874 1.00 0.00 C ATOM 830 C ASN A 68 2.324 1.956 7.754 1.00 0.00 C ATOM 831 O ASN A 68 1.893 2.593 8.715 1.00 0.00 O ATOM 832 CB ASN A 68 4.052 0.224 8.347 1.00 0.00 C ATOM 833 CG ASN A 68 4.801 1.510 8.653 1.00 0.00 C ATOM 834 OD1 ASN A 68 5.011 1.856 9.815 1.00 0.00 O ATOM 835 ND2 ASN A 68 5.212 2.222 7.609 1.00 0.00 N ATOM 0 H ASN A 68 3.193 -0.253 5.990 1.00 0.00 H new ATOM 0 HA ASN A 68 1.928 0.044 8.615 1.00 0.00 H new ATOM 0 HB2 ASN A 68 4.036 -0.401 9.240 1.00 0.00 H new ATOM 0 HB3 ASN A 68 4.593 -0.330 7.580 1.00 0.00 H new ATOM 0 HD21 ASN A 68 5.723 3.092 7.755 1.00 0.00 H new ATOM 0 HD22 ASN A 68 5.016 1.898 6.662 1.00 0.00 H new ATOM 842 N TYR A 69 2.560 2.509 6.566 1.00 0.00 N ATOM 843 CA TYR A 69 2.319 3.927 6.327 1.00 0.00 C ATOM 844 C TYR A 69 0.827 4.205 6.199 1.00 0.00 C ATOM 845 O TYR A 69 0.327 5.207 6.711 1.00 0.00 O ATOM 846 CB TYR A 69 3.051 4.391 5.068 1.00 0.00 C ATOM 847 CG TYR A 69 3.826 5.677 5.258 1.00 0.00 C ATOM 848 CD1 TYR A 69 4.850 5.765 6.192 1.00 0.00 C ATOM 849 CD2 TYR A 69 3.534 6.802 4.499 1.00 0.00 C ATOM 850 CE1 TYR A 69 5.559 6.938 6.366 1.00 0.00 C ATOM 851 CE2 TYR A 69 4.240 7.979 4.666 1.00 0.00 C ATOM 852 CZ TYR A 69 5.250 8.041 5.601 1.00 0.00 C ATOM 853 OH TYR A 69 5.955 9.212 5.769 1.00 0.00 O ATOM 0 H TYR A 69 2.916 1.998 5.758 1.00 0.00 H new ATOM 0 HA TYR A 69 2.704 4.485 7.180 1.00 0.00 H new ATOM 0 HB2 TYR A 69 3.737 3.607 4.747 1.00 0.00 H new ATOM 0 HB3 TYR A 69 2.326 4.529 4.266 1.00 0.00 H new ATOM 0 HD1 TYR A 69 5.096 4.902 6.793 1.00 0.00 H new ATOM 0 HD2 TYR A 69 2.742 6.757 3.766 1.00 0.00 H new ATOM 0 HE1 TYR A 69 6.351 6.990 7.098 1.00 0.00 H new ATOM 0 HE2 TYR A 69 4.001 8.845 4.067 1.00 0.00 H new ATOM 0 HH TYR A 69 5.612 9.892 5.152 1.00 0.00 H new ATOM 863 N VAL A 70 0.116 3.311 5.515 1.00 0.00 N ATOM 864 CA VAL A 70 -1.324 3.470 5.332 1.00 0.00 C ATOM 865 C VAL A 70 -2.079 2.253 5.871 1.00 0.00 C ATOM 866 O VAL A 70 -1.505 1.176 6.028 1.00 0.00 O ATOM 867 CB VAL A 70 -1.682 3.692 3.844 1.00 0.00 C ATOM 868 CG1 VAL A 70 -0.512 4.320 3.102 1.00 0.00 C ATOM 869 CG2 VAL A 70 -2.099 2.391 3.177 1.00 0.00 C ATOM 0 H VAL A 70 0.510 2.476 5.082 1.00 0.00 H new ATOM 0 HA VAL A 70 -1.627 4.353 5.895 1.00 0.00 H new ATOM 0 HB VAL A 70 -2.529 4.376 3.802 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -0.782 4.469 2.057 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -0.268 5.281 3.554 1.00 0.00 H new ATOM 0 HG13 VAL A 70 0.354 3.660 3.163 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -2.344 2.580 2.132 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -1.280 1.674 3.233 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -2.972 1.984 3.687 1.00 0.00 H new ATOM 879 N ALA A 71 -3.366 2.437 6.166 1.00 0.00 N ATOM 880 CA ALA A 71 -4.187 1.352 6.703 1.00 0.00 C ATOM 881 C ALA A 71 -5.447 1.132 5.866 1.00 0.00 C ATOM 882 O ALA A 71 -5.945 2.058 5.226 1.00 0.00 O ATOM 883 CB ALA A 71 -4.559 1.643 8.149 1.00 0.00 C ATOM 0 H ALA A 71 -3.860 3.321 6.043 1.00 0.00 H new ATOM 0 HA ALA A 71 -3.598 0.436 6.661 1.00 0.00 H new ATOM 0 HB1 ALA A 71 -5.170 0.829 8.538 1.00 0.00 H new ATOM 0 HB2 ALA A 71 -3.652 1.734 8.747 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -5.122 2.575 8.199 1.00 0.00 H new ATOM 889 N PRO A 72 -5.978 -0.110 5.852 1.00 0.00 N ATOM 890 CA PRO A 72 -7.177 -0.451 5.080 1.00 0.00 C ATOM 891 C PRO A 72 -8.406 0.338 5.495 1.00 0.00 C ATOM 892 O PRO A 72 -8.349 1.203 6.370 1.00 0.00 O ATOM 893 CB PRO A 72 -7.388 -1.941 5.352 1.00 0.00 C ATOM 894 CG PRO A 72 -6.066 -2.434 5.815 1.00 0.00 C ATOM 895 CD PRO A 72 -5.450 -1.287 6.569 1.00 0.00 C ATOM 0 HA PRO A 72 -7.037 -0.212 4.026 1.00 0.00 H new ATOM 0 HB2 PRO A 72 -8.156 -2.100 6.109 1.00 0.00 H new ATOM 0 HB3 PRO A 72 -7.713 -2.465 4.453 1.00 0.00 H new ATOM 0 HG2 PRO A 72 -6.176 -3.310 6.454 1.00 0.00 H new ATOM 0 HG3 PRO A 72 -5.441 -2.731 4.973 1.00 0.00 H new ATOM 0 HD2 PRO A 72 -5.744 -1.288 7.619 1.00 0.00 H new ATOM 0 HD3 PRO A 72 -4.361 -1.323 6.543 1.00 0.00 H new ATOM 903 N MET A 73 -9.512 0.031 4.837 1.00 0.00 N ATOM 904 CA MET A 73 -10.774 0.694 5.091 1.00 0.00 C ATOM 905 C MET A 73 -11.933 -0.266 4.851 1.00 0.00 C ATOM 906 O MET A 73 -12.339 -0.488 3.710 1.00 0.00 O ATOM 907 CB MET A 73 -10.895 1.902 4.168 1.00 0.00 C ATOM 908 CG MET A 73 -11.791 3.004 4.706 1.00 0.00 C ATOM 909 SD MET A 73 -13.504 2.839 4.165 1.00 0.00 S ATOM 910 CE MET A 73 -13.310 2.915 2.386 1.00 0.00 C ATOM 0 H MET A 73 -9.557 -0.685 4.112 1.00 0.00 H new ATOM 0 HA MET A 73 -10.809 1.022 6.130 1.00 0.00 H new ATOM 0 HB2 MET A 73 -9.901 2.311 3.990 1.00 0.00 H new ATOM 0 HB3 MET A 73 -11.281 1.572 3.204 1.00 0.00 H new ATOM 0 HG2 MET A 73 -11.756 2.995 5.795 1.00 0.00 H new ATOM 0 HG3 MET A 73 -11.404 3.971 4.383 1.00 0.00 H new ATOM 0 HE1 MET A 73 -14.173 3.415 1.947 1.00 0.00 H new ATOM 0 HE2 MET A 73 -12.405 3.472 2.142 1.00 0.00 H new ATOM 0 HE3 MET A 73 -13.233 1.904 1.985 1.00 0.00 H new ATOM 975 N PRO B 77 5.247 6.494 10.519 1.00 0.00 N ATOM 976 CA PRO B 77 5.306 5.041 10.323 1.00 0.00 C ATOM 977 C PRO B 77 6.548 4.620 9.543 1.00 0.00 C ATOM 978 O PRO B 77 6.839 5.164 8.479 1.00 0.00 O ATOM 979 CB PRO B 77 4.038 4.725 9.517 1.00 0.00 C ATOM 980 CG PRO B 77 3.162 5.922 9.672 1.00 0.00 C ATOM 981 CD PRO B 77 4.090 7.089 9.833 1.00 0.00 C ATOM 0 HA PRO B 77 5.361 4.507 11.271 1.00 0.00 H new ATOM 0 HB2 PRO B 77 4.274 4.544 8.468 1.00 0.00 H new ATOM 0 HB3 PRO B 77 3.547 3.827 9.893 1.00 0.00 H new ATOM 0 HG2 PRO B 77 2.519 6.051 8.802 1.00 0.00 H new ATOM 0 HG3 PRO B 77 2.509 5.819 10.539 1.00 0.00 H new ATOM 0 HD2 PRO B 77 4.368 7.520 8.871 1.00 0.00 H new ATOM 0 HD3 PRO B 77 3.638 7.887 10.421 1.00 0.00 H new ATOM 989 N SER B 78 7.280 3.651 10.082 1.00 0.00 N ATOM 990 CA SER B 78 8.494 3.161 9.438 1.00 0.00 C ATOM 991 C SER B 78 8.257 1.820 8.760 1.00 0.00 C ATOM 992 O SER B 78 7.830 0.855 9.394 1.00 0.00 O ATOM 993 CB SER B 78 9.625 3.040 10.460 1.00 0.00 C ATOM 994 OG SER B 78 10.888 3.265 9.857 1.00 0.00 O ATOM 0 H SER B 78 7.054 3.189 10.963 1.00 0.00 H new ATOM 0 HA SER B 78 8.780 3.882 8.672 1.00 0.00 H new ATOM 0 HB2 SER B 78 9.470 3.759 11.264 1.00 0.00 H new ATOM 0 HB3 SER B 78 9.606 2.048 10.911 1.00 0.00 H new ATOM 0 HG SER B 78 11.593 3.183 10.533 1.00 0.00 H new ATOM 1000 N ILE B 79 8.542 1.770 7.462 1.00 0.00 N ATOM 1001 CA ILE B 79 8.365 0.553 6.687 1.00 0.00 C ATOM 1002 C ILE B 79 9.709 0.035 6.173 1.00 0.00 C ATOM 1003 O ILE B 79 10.533 0.801 5.673 1.00 0.00 O ATOM 1004 CB ILE B 79 7.379 0.781 5.512 1.00 0.00 C ATOM 1005 CG1 ILE B 79 6.145 -0.111 5.689 1.00 0.00 C ATOM 1006 CG2 ILE B 79 8.044 0.545 4.158 1.00 0.00 C ATOM 1007 CD1 ILE B 79 6.304 -1.515 5.138 1.00 0.00 C ATOM 0 H ILE B 79 8.897 2.562 6.927 1.00 0.00 H new ATOM 0 HA ILE B 79 7.937 -0.204 7.344 1.00 0.00 H new ATOM 0 HB ILE B 79 7.064 1.824 5.528 1.00 0.00 H new ATOM 0 HG12 ILE B 79 5.907 -0.175 6.751 1.00 0.00 H new ATOM 0 HG13 ILE B 79 5.295 0.364 5.200 1.00 0.00 H new ATOM 0 HG21 ILE B 79 7.319 0.715 3.362 1.00 0.00 H new ATOM 0 HG22 ILE B 79 8.881 1.232 4.039 1.00 0.00 H new ATOM 0 HG23 ILE B 79 8.407 -0.481 4.105 1.00 0.00 H new ATOM 0 HD11 ILE B 79 5.385 -2.078 5.305 1.00 0.00 H new ATOM 0 HD12 ILE B 79 6.510 -1.465 4.069 1.00 0.00 H new ATOM 0 HD13 ILE B 79 7.131 -2.013 5.644 1.00 0.00 H new ATOM 1019 N ASP B 80 9.923 -1.269 6.312 1.00 0.00 N ATOM 1020 CA ASP B 80 11.166 -1.896 5.871 1.00 0.00 C ATOM 1021 C ASP B 80 11.009 -2.505 4.481 1.00 0.00 C ATOM 1022 O ASP B 80 10.193 -3.403 4.274 1.00 0.00 O ATOM 1023 CB ASP B 80 11.597 -2.975 6.866 1.00 0.00 C ATOM 1024 CG ASP B 80 12.845 -2.588 7.635 1.00 0.00 C ATOM 1025 OD1 ASP B 80 13.942 -2.615 7.039 1.00 0.00 O ATOM 1026 OD2 ASP B 80 12.725 -2.258 8.834 1.00 0.00 O ATOM 0 H ASP B 80 9.251 -1.914 6.727 1.00 0.00 H new ATOM 0 HA ASP B 80 11.934 -1.124 5.824 1.00 0.00 H new ATOM 0 HB2 ASP B 80 10.785 -3.163 7.568 1.00 0.00 H new ATOM 0 HB3 ASP B 80 11.778 -3.907 6.331 1.00 0.00 H new ATOM 1031 N ARG B 81 11.800 -2.012 3.532 1.00 0.00 N ATOM 1032 CA ARG B 81 11.755 -2.504 2.159 1.00 0.00 C ATOM 1033 C ARG B 81 12.306 -3.925 2.067 1.00 0.00 C ATOM 1034 O ARG B 81 12.255 -4.554 1.010 1.00 0.00 O ATOM 1035 CB ARG B 81 12.549 -1.579 1.238 1.00 0.00 C ATOM 1036 CG ARG B 81 11.987 -0.170 1.158 1.00 0.00 C ATOM 1037 CD ARG B 81 11.897 0.315 -0.280 1.00 0.00 C ATOM 1038 NE ARG B 81 13.068 -0.072 -1.064 1.00 0.00 N ATOM 1039 CZ ARG B 81 14.267 0.486 -0.923 1.00 0.00 C ATOM 1040 NH1 ARG B 81 14.457 1.445 -0.025 1.00 0.00 N ATOM 1041 NH2 ARG B 81 15.279 0.081 -1.679 1.00 0.00 N ATOM 0 H ARG B 81 12.482 -1.270 3.690 1.00 0.00 H new ATOM 0 HA ARG B 81 10.712 -2.518 1.841 1.00 0.00 H new ATOM 0 HB2 ARG B 81 13.580 -1.530 1.587 1.00 0.00 H new ATOM 0 HB3 ARG B 81 12.572 -2.009 0.237 1.00 0.00 H new ATOM 0 HG2 ARG B 81 10.997 -0.146 1.613 1.00 0.00 H new ATOM 0 HG3 ARG B 81 12.619 0.508 1.732 1.00 0.00 H new ATOM 0 HD2 ARG B 81 10.999 -0.093 -0.744 1.00 0.00 H new ATOM 0 HD3 ARG B 81 11.796 1.400 -0.291 1.00 0.00 H new ATOM 0 HE ARG B 81 12.960 -0.811 -1.758 1.00 0.00 H new ATOM 0 HH11 ARG B 81 13.682 1.757 0.560 1.00 0.00 H new ATOM 0 HH12 ARG B 81 15.378 1.870 0.080 1.00 0.00 H new ATOM 0 HH21 ARG B 81 15.137 -0.658 -2.368 1.00 0.00 H new ATOM 0 HH22 ARG B 81 16.199 0.508 -1.572 1.00 0.00 H new ATOM 1055 N SER B 82 12.829 -4.426 3.181 1.00 0.00 N ATOM 1056 CA SER B 82 13.386 -5.773 3.228 1.00 0.00 C ATOM 1057 C SER B 82 12.284 -6.797 3.460 1.00 0.00 C ATOM 1058 O SER B 82 12.550 -7.990 3.608 1.00 0.00 O ATOM 1059 CB SER B 82 14.438 -5.877 4.335 1.00 0.00 C ATOM 1060 OG SER B 82 14.879 -4.594 4.743 1.00 0.00 O ATOM 0 H SER B 82 12.879 -3.919 4.065 1.00 0.00 H new ATOM 0 HA SER B 82 13.862 -5.981 2.270 1.00 0.00 H new ATOM 0 HB2 SER B 82 14.020 -6.410 5.189 1.00 0.00 H new ATOM 0 HB3 SER B 82 15.287 -6.461 3.980 1.00 0.00 H new ATOM 0 HG SER B 82 14.350 -4.295 5.512 1.00 0.00 H new ATOM 1066 N THR B 83 11.045 -6.318 3.504 1.00 0.00 N ATOM 1067 CA THR B 83 9.898 -7.186 3.732 1.00 0.00 C ATOM 1068 C THR B 83 8.967 -7.213 2.522 1.00 0.00 C ATOM 1069 O THR B 83 7.841 -7.705 2.609 1.00 0.00 O ATOM 1070 CB THR B 83 9.098 -6.731 4.964 1.00 0.00 C ATOM 1071 OG1 THR B 83 8.208 -5.669 4.601 1.00 0.00 O ATOM 1072 CG2 THR B 83 10.025 -6.262 6.074 1.00 0.00 C ATOM 0 H THR B 83 10.811 -5.332 3.385 1.00 0.00 H new ATOM 0 HA THR B 83 10.291 -8.189 3.902 1.00 0.00 H new ATOM 0 HB THR B 83 8.524 -7.582 5.330 1.00 0.00 H new ATOM 0 HG1 THR B 83 7.377 -6.046 4.243 1.00 0.00 H new ATOM 0 HG21 THR B 83 9.433 -5.946 6.933 1.00 0.00 H new ATOM 0 HG22 THR B 83 10.683 -7.079 6.368 1.00 0.00 H new ATOM 0 HG23 THR B 83 10.624 -5.424 5.718 1.00 0.00 H new ATOM 1080 N LYS B 84 9.442 -6.684 1.397 1.00 0.00 N ATOM 1081 CA LYS B 84 8.649 -6.650 0.171 1.00 0.00 C ATOM 1082 C LYS B 84 8.158 -8.050 -0.199 1.00 0.00 C ATOM 1083 O LYS B 84 8.793 -9.045 0.152 1.00 0.00 O ATOM 1084 CB LYS B 84 9.475 -6.069 -0.977 1.00 0.00 C ATOM 1085 CG LYS B 84 9.228 -4.589 -1.218 1.00 0.00 C ATOM 1086 CD LYS B 84 10.530 -3.827 -1.414 1.00 0.00 C ATOM 1087 CE LYS B 84 11.132 -4.092 -2.785 1.00 0.00 C ATOM 1088 NZ LYS B 84 11.987 -2.962 -3.245 1.00 0.00 N ATOM 0 H LYS B 84 10.372 -6.273 1.309 1.00 0.00 H new ATOM 0 HA LYS B 84 7.781 -6.014 0.346 1.00 0.00 H new ATOM 0 HB2 LYS B 84 10.533 -6.222 -0.765 1.00 0.00 H new ATOM 0 HB3 LYS B 84 9.250 -6.620 -1.890 1.00 0.00 H new ATOM 0 HG2 LYS B 84 8.597 -4.464 -2.098 1.00 0.00 H new ATOM 0 HG3 LYS B 84 8.684 -4.168 -0.373 1.00 0.00 H new ATOM 0 HD2 LYS B 84 10.348 -2.759 -1.296 1.00 0.00 H new ATOM 0 HD3 LYS B 84 11.242 -4.117 -0.641 1.00 0.00 H new ATOM 0 HE2 LYS B 84 11.726 -5.005 -2.750 1.00 0.00 H new ATOM 0 HE3 LYS B 84 10.332 -4.259 -3.506 1.00 0.00 H new ATOM 0 HZ1 LYS B 84 12.633 -3.296 -3.988 1.00 0.00 H new ATOM 0 HZ2 LYS B 84 11.385 -2.203 -3.624 1.00 0.00 H new ATOM 0 HZ3 LYS B 84 12.540 -2.597 -2.444 1.00 0.00 H new ATOM 1102 N PRO B 85 7.013 -8.146 -0.909 1.00 0.00 N ATOM 1103 CA PRO B 85 6.440 -9.432 -1.320 1.00 0.00 C ATOM 1104 C PRO B 85 7.490 -10.403 -1.849 1.00 0.00 C ATOM 1105 O PRO B 85 7.919 -10.306 -2.999 1.00 0.00 O ATOM 1106 CB PRO B 85 5.474 -9.040 -2.433 1.00 0.00 C ATOM 1107 CG PRO B 85 5.026 -7.665 -2.073 1.00 0.00 C ATOM 1108 CD PRO B 85 6.183 -7.010 -1.363 1.00 0.00 C ATOM 0 HA PRO B 85 5.972 -9.953 -0.485 1.00 0.00 H new ATOM 0 HB2 PRO B 85 5.963 -9.055 -3.407 1.00 0.00 H new ATOM 0 HB3 PRO B 85 4.632 -9.730 -2.489 1.00 0.00 H new ATOM 0 HG2 PRO B 85 4.749 -7.102 -2.964 1.00 0.00 H new ATOM 0 HG3 PRO B 85 4.146 -7.699 -1.431 1.00 0.00 H new ATOM 0 HD2 PRO B 85 6.739 -6.351 -2.030 1.00 0.00 H new ATOM 0 HD3 PRO B 85 5.844 -6.403 -0.524 1.00 0.00 H new ATOM 1116 N ALA B 86 7.897 -11.339 -1.000 1.00 0.00 N ATOM 1117 CA ALA B 86 8.895 -12.330 -1.377 1.00 0.00 C ATOM 1118 C ALA B 86 8.360 -13.746 -1.196 1.00 0.00 C ATOM 1119 O ALA B 86 9.046 -14.697 -1.625 1.00 0.00 O ATOM 1120 CB ALA B 86 10.166 -12.133 -0.564 1.00 0.00 C ATOM 1121 OXT ALA B 86 7.259 -13.892 -0.624 1.00 0.00 O ATOM 0 H ALA B 86 7.550 -11.432 -0.045 1.00 0.00 H new ATOM 0 HA ALA B 86 9.128 -12.192 -2.433 1.00 0.00 H new ATOM 0 HB1 ALA B 86 10.904 -12.880 -0.856 1.00 0.00 H new ATOM 0 HB2 ALA B 86 10.566 -11.136 -0.750 1.00 0.00 H new ATOM 0 HB3 ALA B 86 9.940 -12.241 0.497 1.00 0.00 H new