USER MOD reduce.3.24.130724 H: found=0, std=0, add=454, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 453 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: B 19 LYS NZ :NH3+ 167:sc= 0.332 (180deg=0) USER MOD Set 1.2: B 21 GLN : amide:sc= -5.76! C(o=-5.4!,f=-3.8!) USER MOD Set 2.1: B 14 ASN : amide:sc= -2.5! C(o=-4.2!,f=-15!) USER MOD Set 2.2: B 17 THR OG1 : rot -150:sc= -1.67 USER MOD Set 3.1: A 14 ASN : amide:sc= -1.57 K(o=-2.7,f=-3.2) USER MOD Set 3.2: A 17 THR OG1 : rot -107:sc= -1.13 USER MOD Set 4.1: A 10 CYS SG : rot -90:sc= -8.41! USER MOD Set 4.2: B 10 CYS SG : rot 98:sc= -10.7! USER MOD Set 5.1: A 8 LYS NZ :NH3+ -161:sc= 0.0209 (180deg=0) USER MOD Set 5.2: B 12 TYR OH : rot 15:sc= -0.767 USER MOD Single : A 12 TYR OH : rot 15:sc= -1.1 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -5.92! C(o=-5.9!,f=-5.3!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : B 1 LYS N :NH3+ -116:sc= 0.0924 (180deg=0) USER MOD Single : B 1 LYS NZ :NH3+ -173:sc=-0.00844 (180deg=-0.0928) USER MOD Single : B 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 26 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N LEU A 2 6.373 3.564 -12.838 1.00 0.00 N ATOM 26 CA LEU A 2 7.690 3.602 -12.222 1.00 0.00 C ATOM 27 C LEU A 2 8.647 2.463 -12.667 1.00 0.00 C ATOM 28 O LEU A 2 8.262 1.455 -13.262 1.00 0.00 O ATOM 29 CB LEU A 2 7.544 3.663 -10.698 1.00 0.00 C ATOM 30 CG LEU A 2 7.241 2.351 -10.053 1.00 0.00 C ATOM 31 CD1 LEU A 2 6.805 2.518 -8.650 1.00 0.00 C ATOM 32 CD2 LEU A 2 6.158 1.696 -10.785 1.00 0.00 C ATOM 0 HA LEU A 2 8.175 4.510 -12.581 1.00 0.00 H new ATOM 0 HB2 LEU A 2 8.466 4.058 -10.273 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.751 4.368 -10.449 1.00 0.00 H new ATOM 0 HG LEU A 2 8.154 1.755 -10.071 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.594 1.541 -8.216 1.00 0.00 H new ATOM 0 HD12 LEU A 2 7.595 3.006 -8.079 1.00 0.00 H new ATOM 0 HD13 LEU A 2 5.904 3.131 -8.619 1.00 0.00 H new ATOM 0 HD21 LEU A 2 5.932 0.737 -10.319 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.270 2.328 -10.764 1.00 0.00 H new ATOM 0 HD23 LEU A 2 6.463 1.534 -11.819 1.00 0.00 H new ATOM 44 N PRO A 3 9.923 2.692 -12.347 1.00 0.00 N ATOM 45 CA PRO A 3 11.092 1.836 -12.632 1.00 0.00 C ATOM 46 C PRO A 3 10.944 0.374 -12.289 1.00 0.00 C ATOM 47 O PRO A 3 10.073 -0.031 -11.525 1.00 0.00 O ATOM 48 CB PRO A 3 12.178 2.422 -11.753 1.00 0.00 C ATOM 49 CG PRO A 3 11.783 3.836 -11.563 1.00 0.00 C ATOM 50 CD PRO A 3 10.295 3.884 -11.636 1.00 0.00 C ATOM 0 HA PRO A 3 11.278 1.839 -13.706 1.00 0.00 H new ATOM 0 HB2 PRO A 3 12.243 1.897 -10.800 1.00 0.00 H new ATOM 0 HB3 PRO A 3 13.157 2.344 -12.227 1.00 0.00 H new ATOM 0 HG2 PRO A 3 12.135 4.209 -10.601 1.00 0.00 H new ATOM 0 HG3 PRO A 3 12.228 4.468 -12.332 1.00 0.00 H new ATOM 0 HD2 PRO A 3 9.851 3.906 -10.641 1.00 0.00 H new ATOM 0 HD3 PRO A 3 9.953 4.778 -12.157 1.00 0.00 H new ATOM 58 N PRO A 4 11.851 -0.429 -12.853 1.00 0.00 N ATOM 59 CA PRO A 4 11.930 -1.863 -12.639 1.00 0.00 C ATOM 60 C PRO A 4 12.007 -2.235 -11.200 1.00 0.00 C ATOM 61 O PRO A 4 12.469 -1.465 -10.358 1.00 0.00 O ATOM 62 CB PRO A 4 13.187 -2.215 -13.356 1.00 0.00 C ATOM 63 CG PRO A 4 13.197 -1.254 -14.439 1.00 0.00 C ATOM 64 CD PRO A 4 12.920 -0.009 -13.756 1.00 0.00 C ATOM 0 HA PRO A 4 11.045 -2.390 -12.995 1.00 0.00 H new ATOM 0 HB2 PRO A 4 14.063 -2.116 -12.715 1.00 0.00 H new ATOM 0 HB3 PRO A 4 13.174 -3.242 -13.722 1.00 0.00 H new ATOM 0 HG2 PRO A 4 14.159 -1.230 -14.952 1.00 0.00 H new ATOM 0 HG3 PRO A 4 12.441 -1.482 -15.190 1.00 0.00 H new ATOM 0 HD2 PRO A 4 13.789 0.371 -13.220 1.00 0.00 H new ATOM 0 HD3 PRO A 4 12.599 0.776 -14.440 1.00 0.00 H new ATOM 72 N GLY A 5 11.527 -3.420 -10.929 1.00 0.00 N ATOM 73 CA GLY A 5 11.508 -3.904 -9.588 1.00 0.00 C ATOM 74 C GLY A 5 10.425 -3.253 -8.734 1.00 0.00 C ATOM 75 O GLY A 5 9.993 -3.838 -7.743 1.00 0.00 O ATOM 0 H GLY A 5 11.146 -4.062 -11.624 1.00 0.00 H new ATOM 0 HA2 GLY A 5 11.354 -4.983 -9.599 1.00 0.00 H new ATOM 0 HA3 GLY A 5 12.481 -3.725 -9.129 1.00 0.00 H new ATOM 79 N TRP A 6 9.976 -2.043 -9.113 1.00 0.00 N ATOM 80 CA TRP A 6 8.952 -1.346 -8.369 1.00 0.00 C ATOM 81 C TRP A 6 7.590 -1.952 -8.614 1.00 0.00 C ATOM 82 O TRP A 6 7.288 -2.423 -9.713 1.00 0.00 O ATOM 83 CB TRP A 6 8.849 0.114 -8.794 1.00 0.00 C ATOM 84 CG TRP A 6 9.752 1.068 -8.124 1.00 0.00 C ATOM 85 CD1 TRP A 6 10.581 1.892 -8.756 1.00 0.00 C ATOM 86 CD2 TRP A 6 9.866 1.365 -6.750 1.00 0.00 C ATOM 87 NE1 TRP A 6 11.335 2.597 -7.863 1.00 0.00 N ATOM 88 CE2 TRP A 6 10.890 2.301 -6.605 1.00 0.00 C ATOM 89 CE3 TRP A 6 9.236 0.909 -5.634 1.00 0.00 C ATOM 90 CZ2 TRP A 6 11.280 2.773 -5.363 1.00 0.00 C ATOM 91 CZ3 TRP A 6 9.605 1.381 -4.422 1.00 0.00 C ATOM 92 CH2 TRP A 6 10.608 2.286 -4.284 1.00 0.00 C ATOM 0 H TRP A 6 10.316 -1.541 -9.933 1.00 0.00 H new ATOM 0 HA TRP A 6 9.238 -1.428 -7.320 1.00 0.00 H new ATOM 0 HB2 TRP A 6 9.033 0.169 -9.867 1.00 0.00 H new ATOM 0 HB3 TRP A 6 7.823 0.444 -8.629 1.00 0.00 H new ATOM 0 HD1 TRP A 6 10.649 1.990 -9.829 1.00 0.00 H new ATOM 0 HE1 TRP A 6 12.098 3.234 -8.094 1.00 0.00 H new ATOM 0 HE3 TRP A 6 8.447 0.176 -5.715 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 12.078 3.492 -5.256 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 9.089 1.029 -3.541 1.00 0.00 H new ATOM 0 HH2 TRP A 6 10.879 2.627 -3.296 1.00 0.00 H new ATOM 103 N GLU A 7 6.754 -1.866 -7.605 1.00 0.00 N ATOM 104 CA GLU A 7 5.388 -2.328 -7.713 1.00 0.00 C ATOM 105 C GLU A 7 4.541 -1.709 -6.627 1.00 0.00 C ATOM 106 O GLU A 7 4.630 -2.079 -5.453 1.00 0.00 O ATOM 107 CB GLU A 7 5.272 -3.847 -7.677 1.00 0.00 C ATOM 108 CG GLU A 7 5.940 -4.510 -6.474 1.00 0.00 C ATOM 109 CD GLU A 7 7.309 -5.096 -6.787 1.00 0.00 C ATOM 110 OE1 GLU A 7 7.569 -5.433 -7.964 1.00 0.00 O ATOM 111 OE2 GLU A 7 8.123 -5.226 -5.848 1.00 0.00 O ATOM 0 H GLU A 7 6.998 -1.478 -6.694 1.00 0.00 H new ATOM 0 HA GLU A 7 5.021 -2.009 -8.689 1.00 0.00 H new ATOM 0 HB2 GLU A 7 4.216 -4.117 -7.684 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.711 -4.253 -8.588 1.00 0.00 H new ATOM 0 HG2 GLU A 7 6.042 -3.776 -5.675 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.292 -5.302 -6.099 1.00 0.00 H new ATOM 118 N LYS A 8 3.728 -0.752 -7.038 1.00 0.00 N ATOM 119 CA LYS A 8 2.847 -0.046 -6.113 1.00 0.00 C ATOM 120 C LYS A 8 2.092 -1.064 -5.244 1.00 0.00 C ATOM 121 O LYS A 8 1.568 -2.052 -5.765 1.00 0.00 O ATOM 122 CB LYS A 8 1.803 0.811 -6.881 1.00 0.00 C ATOM 123 CG LYS A 8 1.121 1.862 -6.006 1.00 0.00 C ATOM 124 CD LYS A 8 0.149 2.713 -6.809 1.00 0.00 C ATOM 125 CE LYS A 8 -0.030 4.092 -6.190 1.00 0.00 C ATOM 126 NZ LYS A 8 0.043 5.178 -7.208 1.00 0.00 N ATOM 0 H LYS A 8 3.657 -0.443 -8.007 1.00 0.00 H new ATOM 0 HA LYS A 8 3.462 0.608 -5.495 1.00 0.00 H new ATOM 0 HB2 LYS A 8 2.296 1.308 -7.716 1.00 0.00 H new ATOM 0 HB3 LYS A 8 1.044 0.153 -7.304 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.588 1.369 -5.193 1.00 0.00 H new ATOM 0 HG3 LYS A 8 1.876 2.503 -5.550 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.513 2.817 -7.831 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.816 2.210 -6.864 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.992 4.138 -5.680 1.00 0.00 H new ATOM 0 HE3 LYS A 8 0.739 4.252 -5.434 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.239 6.084 -6.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.804 4.968 -7.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.863 5.241 -7.714 1.00 0.00 H new ATOM 140 N ARG A 9 2.031 -0.831 -3.934 1.00 0.00 N ATOM 141 CA ARG A 9 1.329 -1.751 -3.035 1.00 0.00 C ATOM 142 C ARG A 9 0.361 -1.004 -2.120 1.00 0.00 C ATOM 143 O ARG A 9 0.747 -0.546 -1.044 1.00 0.00 O ATOM 144 CB ARG A 9 2.334 -2.546 -2.193 1.00 0.00 C ATOM 145 CG ARG A 9 2.965 -3.719 -2.930 1.00 0.00 C ATOM 146 CD ARG A 9 2.374 -5.051 -2.491 1.00 0.00 C ATOM 147 NE ARG A 9 2.186 -5.141 -1.079 1.00 0.00 N ATOM 148 CZ ARG A 9 3.107 -5.566 -0.241 1.00 0.00 C ATOM 149 NH1 ARG A 9 4.376 -5.728 -0.608 1.00 0.00 N ATOM 150 NH2 ARG A 9 2.724 -5.817 0.968 1.00 0.00 N ATOM 0 H ARG A 9 2.453 -0.024 -3.474 1.00 0.00 H new ATOM 0 HA ARG A 9 0.752 -2.441 -3.651 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.123 -1.874 -1.857 1.00 0.00 H new ATOM 0 HB3 ARG A 9 1.831 -2.918 -1.301 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.820 -3.594 -4.003 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.040 -3.723 -2.752 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.416 -5.199 -2.989 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.030 -5.858 -2.816 1.00 0.00 H new ATOM 0 HE ARG A 9 1.283 -4.859 -0.697 1.00 0.00 H new ATOM 0 HH11 ARG A 9 4.660 -5.521 -1.565 1.00 0.00 H new ATOM 0 HH12 ARG A 9 5.064 -6.059 0.068 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.748 -5.683 1.232 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.398 -6.149 1.658 1.00 0.00 H new ATOM 164 N CYS A 10 -0.902 -0.887 -2.550 1.00 0.00 N ATOM 165 CA CYS A 10 -1.917 -0.191 -1.752 1.00 0.00 C ATOM 166 C CYS A 10 -2.850 -1.170 -1.053 1.00 0.00 C ATOM 167 O CYS A 10 -3.773 -1.717 -1.662 1.00 0.00 O ATOM 168 CB CYS A 10 -2.730 0.793 -2.605 1.00 0.00 C ATOM 169 SG CYS A 10 -1.874 1.362 -4.113 1.00 0.00 S ATOM 0 H CYS A 10 -1.242 -1.261 -3.436 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.381 0.376 -0.990 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -3.669 0.319 -2.891 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.984 1.660 -1.996 1.00 0.00 H new ATOM 0 HG CYS A 10 -1.190 2.435 -3.845 1.00 0.00 H new ATOM 174 N PHE A 11 -2.610 -1.364 0.243 1.00 0.00 N ATOM 175 CA PHE A 11 -3.430 -2.248 1.056 1.00 0.00 C ATOM 176 C PHE A 11 -4.080 -1.462 2.195 1.00 0.00 C ATOM 177 O PHE A 11 -3.425 -0.650 2.853 1.00 0.00 O ATOM 178 CB PHE A 11 -2.593 -3.402 1.643 1.00 0.00 C ATOM 179 CG PHE A 11 -1.602 -2.965 2.684 1.00 0.00 C ATOM 180 CD1 PHE A 11 -2.017 -2.725 3.985 1.00 0.00 C ATOM 181 CD2 PHE A 11 -0.265 -2.795 2.368 1.00 0.00 C ATOM 182 CE1 PHE A 11 -1.116 -2.324 4.951 1.00 0.00 C ATOM 183 CE2 PHE A 11 0.641 -2.394 3.331 1.00 0.00 C ATOM 184 CZ PHE A 11 0.215 -2.159 4.624 1.00 0.00 C ATOM 0 H PHE A 11 -1.848 -0.915 0.751 1.00 0.00 H new ATOM 0 HA PHE A 11 -4.202 -2.671 0.414 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -3.265 -4.139 2.082 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.059 -3.900 0.833 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -3.057 -2.853 4.246 1.00 0.00 H new ATOM 0 HD2 PHE A 11 0.073 -2.978 1.359 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -1.452 -2.140 5.961 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.682 -2.264 3.073 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.922 -1.847 5.378 1.00 0.00 H new ATOM 194 N TYR A 12 -5.350 -1.737 2.452 1.00 0.00 N ATOM 195 CA TYR A 12 -6.061 -1.100 3.546 1.00 0.00 C ATOM 196 C TYR A 12 -5.606 -1.753 4.836 1.00 0.00 C ATOM 197 O TYR A 12 -5.412 -2.968 4.864 1.00 0.00 O ATOM 198 CB TYR A 12 -7.576 -1.273 3.397 1.00 0.00 C ATOM 199 CG TYR A 12 -8.220 -0.089 2.712 1.00 0.00 C ATOM 200 CD1 TYR A 12 -8.589 1.022 3.432 1.00 0.00 C ATOM 201 CD2 TYR A 12 -8.485 -0.087 1.351 1.00 0.00 C ATOM 202 CE1 TYR A 12 -9.200 2.085 2.849 1.00 0.00 C ATOM 203 CE2 TYR A 12 -9.093 0.975 0.742 1.00 0.00 C ATOM 204 CZ TYR A 12 -9.458 2.071 1.495 1.00 0.00 C ATOM 205 OH TYR A 12 -10.076 3.144 0.899 1.00 0.00 O ATOM 0 H TYR A 12 -5.909 -2.400 1.915 1.00 0.00 H new ATOM 0 HA TYR A 12 -5.845 -0.032 3.546 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -7.782 -2.178 2.826 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -8.023 -1.409 4.382 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -8.387 1.050 4.493 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -8.204 -0.945 0.758 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -9.483 2.940 3.445 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -9.286 0.956 -0.320 1.00 0.00 H new ATOM 0 HH TYR A 12 -10.051 3.914 1.505 1.00 0.00 H new ATOM 215 N PHE A 13 -5.446 -0.983 5.900 1.00 0.00 N ATOM 216 CA PHE A 13 -5.039 -1.570 7.172 1.00 0.00 C ATOM 217 C PHE A 13 -6.058 -1.249 8.227 1.00 0.00 C ATOM 218 O PHE A 13 -6.289 -0.084 8.553 1.00 0.00 O ATOM 219 CB PHE A 13 -3.666 -1.100 7.624 1.00 0.00 C ATOM 220 CG PHE A 13 -3.078 -2.001 8.674 1.00 0.00 C ATOM 221 CD1 PHE A 13 -2.488 -3.187 8.304 1.00 0.00 C ATOM 222 CD2 PHE A 13 -3.110 -1.665 10.021 1.00 0.00 C ATOM 223 CE1 PHE A 13 -1.929 -4.022 9.240 1.00 0.00 C ATOM 224 CE2 PHE A 13 -2.558 -2.493 10.970 1.00 0.00 C ATOM 225 CZ PHE A 13 -1.957 -3.675 10.581 1.00 0.00 C ATOM 0 H PHE A 13 -5.587 0.027 5.914 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.976 -2.648 7.023 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.996 -1.059 6.765 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.742 -0.086 8.017 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.464 -3.466 7.261 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.575 -0.740 10.328 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -1.468 -4.948 8.931 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.594 -2.221 12.015 1.00 0.00 H new ATOM 0 HZ PHE A 13 -1.511 -4.325 11.319 1.00 0.00 H new ATOM 235 N ASN A 14 -6.662 -2.294 8.759 1.00 0.00 N ATOM 236 CA ASN A 14 -7.663 -2.133 9.778 1.00 0.00 C ATOM 237 C ASN A 14 -6.979 -2.210 11.123 1.00 0.00 C ATOM 238 O ASN A 14 -7.089 -3.214 11.807 1.00 0.00 O ATOM 239 CB ASN A 14 -8.757 -3.210 9.662 1.00 0.00 C ATOM 240 CG ASN A 14 -9.981 -2.932 10.513 1.00 0.00 C ATOM 241 OD1 ASN A 14 -10.532 -3.832 11.143 1.00 0.00 O ATOM 242 ND2 ASN A 14 -10.414 -1.691 10.528 1.00 0.00 N ATOM 0 H ASN A 14 -6.472 -3.261 8.498 1.00 0.00 H new ATOM 0 HA ASN A 14 -8.154 -1.167 9.659 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -9.062 -3.294 8.619 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -8.337 -4.174 9.950 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -11.237 -1.445 11.077 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -9.927 -0.974 9.990 1.00 0.00 H new ATOM 249 N ARG A 15 -6.223 -1.166 11.461 1.00 0.00 N ATOM 250 CA ARG A 15 -5.450 -1.131 12.705 1.00 0.00 C ATOM 251 C ARG A 15 -6.211 -1.684 13.917 1.00 0.00 C ATOM 252 O ARG A 15 -5.571 -2.129 14.873 1.00 0.00 O ATOM 253 CB ARG A 15 -4.877 0.270 12.981 1.00 0.00 C ATOM 254 CG ARG A 15 -5.033 0.736 14.423 1.00 0.00 C ATOM 255 CD ARG A 15 -4.595 2.186 14.605 1.00 0.00 C ATOM 256 NE ARG A 15 -5.693 3.124 14.370 1.00 0.00 N ATOM 257 CZ ARG A 15 -6.657 3.388 15.257 1.00 0.00 C ATOM 258 NH1 ARG A 15 -6.668 2.788 16.446 1.00 0.00 N ATOM 259 NH2 ARG A 15 -7.615 4.258 14.954 1.00 0.00 N ATOM 0 H ARG A 15 -6.128 -0.328 10.888 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.611 -1.809 12.550 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.818 0.275 12.722 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.369 0.987 12.324 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -6.074 0.631 14.727 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.443 0.094 15.077 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.210 2.324 15.615 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -3.777 2.406 13.919 1.00 0.00 H new ATOM 0 HE ARG A 15 -5.725 3.607 13.472 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -5.936 2.120 16.687 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -7.408 2.997 17.116 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -7.613 4.723 14.046 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -8.352 4.461 15.629 1.00 0.00 H new ATOM 273 N ILE A 16 -7.554 -1.731 13.883 1.00 0.00 N ATOM 274 CA ILE A 16 -8.286 -2.299 14.951 1.00 0.00 C ATOM 275 C ILE A 16 -7.967 -3.766 15.027 1.00 0.00 C ATOM 276 O ILE A 16 -7.609 -4.314 16.071 1.00 0.00 O ATOM 277 CB ILE A 16 -9.753 -2.151 14.699 1.00 0.00 C ATOM 278 CG1 ILE A 16 -10.198 -0.712 14.923 1.00 0.00 C ATOM 279 CG2 ILE A 16 -10.442 -3.109 15.612 1.00 0.00 C ATOM 280 CD1 ILE A 16 -9.132 0.270 15.379 1.00 0.00 C ATOM 0 H ILE A 16 -8.124 -1.375 13.115 1.00 0.00 H new ATOM 0 HA ILE A 16 -8.019 -1.794 15.879 1.00 0.00 H new ATOM 0 HB ILE A 16 -10.006 -2.379 13.664 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -10.627 -0.340 13.993 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -10.997 -0.715 15.664 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -11.520 -3.039 15.466 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -10.111 -4.124 15.392 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -10.199 -2.865 16.646 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -9.576 1.258 15.502 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -8.715 -0.061 16.330 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -8.339 0.319 14.633 1.00 0.00 H new ATOM 292 N THR A 17 -8.102 -4.370 13.866 1.00 0.00 N ATOM 293 CA THR A 17 -7.846 -5.760 13.672 1.00 0.00 C ATOM 294 C THR A 17 -6.514 -5.942 12.988 1.00 0.00 C ATOM 295 O THR A 17 -6.237 -6.992 12.403 1.00 0.00 O ATOM 296 CB THR A 17 -9.004 -6.325 12.884 1.00 0.00 C ATOM 297 OG1 THR A 17 -8.905 -5.993 11.514 1.00 0.00 O ATOM 298 CG2 THR A 17 -10.289 -5.779 13.443 1.00 0.00 C ATOM 0 H THR A 17 -8.400 -3.887 13.018 1.00 0.00 H new ATOM 0 HA THR A 17 -7.775 -6.300 14.616 1.00 0.00 H new ATOM 0 HB THR A 17 -8.984 -7.412 12.969 1.00 0.00 H new ATOM 0 HG1 THR A 17 -9.578 -5.316 11.292 1.00 0.00 H new ATOM 0 HG21 THR A 17 -11.131 -6.182 12.880 1.00 0.00 H new ATOM 0 HG22 THR A 17 -10.382 -6.067 14.490 1.00 0.00 H new ATOM 0 HG23 THR A 17 -10.287 -4.692 13.365 1.00 0.00 H new ATOM 306 N GLY A 18 -5.734 -4.845 13.022 1.00 0.00 N ATOM 307 CA GLY A 18 -4.454 -4.758 12.334 1.00 0.00 C ATOM 308 C GLY A 18 -4.476 -5.521 11.024 1.00 0.00 C ATOM 309 O GLY A 18 -3.456 -6.023 10.550 1.00 0.00 O ATOM 0 H GLY A 18 -5.984 -3.998 13.532 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -4.212 -3.712 12.144 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -3.667 -5.156 12.975 1.00 0.00 H new ATOM 313 N LYS A 19 -5.681 -5.622 10.472 1.00 0.00 N ATOM 314 CA LYS A 19 -5.939 -6.326 9.237 1.00 0.00 C ATOM 315 C LYS A 19 -5.406 -5.608 8.027 1.00 0.00 C ATOM 316 O LYS A 19 -5.198 -4.400 8.042 1.00 0.00 O ATOM 317 CB LYS A 19 -7.423 -6.486 9.049 1.00 0.00 C ATOM 318 CG LYS A 19 -7.939 -7.809 9.516 1.00 0.00 C ATOM 319 CD LYS A 19 -9.403 -8.006 9.152 1.00 0.00 C ATOM 320 CE LYS A 19 -9.568 -9.018 8.028 1.00 0.00 C ATOM 321 NZ LYS A 19 -10.916 -9.650 8.040 1.00 0.00 N ATOM 0 H LYS A 19 -6.516 -5.206 10.884 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.431 -7.287 9.320 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.938 -5.692 9.589 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.664 -6.362 7.993 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.344 -8.608 9.073 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.820 -7.884 10.597 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.955 -8.343 10.030 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.835 -7.052 8.850 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.407 -8.525 7.069 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.805 -9.790 8.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.986 -10.333 7.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.060 -10.143 8.944 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.644 -8.916 7.926 1.00 0.00 H new ATOM 335 N ARG A 20 -5.235 -6.370 6.964 1.00 0.00 N ATOM 336 CA ARG A 20 -4.783 -5.827 5.710 1.00 0.00 C ATOM 337 C ARG A 20 -5.479 -6.457 4.533 1.00 0.00 C ATOM 338 O ARG A 20 -5.645 -7.676 4.451 1.00 0.00 O ATOM 339 CB ARG A 20 -3.295 -5.977 5.543 1.00 0.00 C ATOM 340 CG ARG A 20 -2.817 -7.417 5.395 1.00 0.00 C ATOM 341 CD ARG A 20 -2.250 -7.950 6.702 1.00 0.00 C ATOM 342 NE ARG A 20 -0.842 -8.332 6.578 1.00 0.00 N ATOM 343 CZ ARG A 20 -0.403 -9.594 6.522 1.00 0.00 C ATOM 344 NH1 ARG A 20 -1.255 -10.617 6.560 1.00 0.00 N ATOM 345 NH2 ARG A 20 0.900 -9.834 6.421 1.00 0.00 N ATOM 0 H ARG A 20 -5.406 -7.376 6.951 1.00 0.00 H new ATOM 0 HA ARG A 20 -5.035 -4.767 5.735 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.982 -5.412 4.665 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.799 -5.530 6.404 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -3.647 -8.046 5.073 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -2.055 -7.471 4.617 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.352 -7.190 7.477 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -2.832 -8.814 7.024 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.149 -7.585 6.531 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -2.257 -10.443 6.633 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.905 -11.574 6.516 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.560 -9.057 6.387 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.240 -10.795 6.378 1.00 0.00 H new ATOM 359 N GLN A 21 -5.880 -5.601 3.620 1.00 0.00 N ATOM 360 CA GLN A 21 -6.556 -6.024 2.422 1.00 0.00 C ATOM 361 C GLN A 21 -6.352 -4.988 1.342 1.00 0.00 C ATOM 362 O GLN A 21 -6.360 -3.801 1.633 1.00 0.00 O ATOM 363 CB GLN A 21 -8.036 -6.176 2.677 1.00 0.00 C ATOM 364 CG GLN A 21 -8.454 -5.781 4.064 1.00 0.00 C ATOM 365 CD GLN A 21 -9.858 -6.197 4.403 1.00 0.00 C ATOM 366 OE1 GLN A 21 -10.073 -7.077 5.236 1.00 0.00 O ATOM 367 NE2 GLN A 21 -10.824 -5.573 3.767 1.00 0.00 N ATOM 0 H GLN A 21 -5.745 -4.592 3.691 1.00 0.00 H new ATOM 0 HA GLN A 21 -6.146 -6.984 2.109 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -8.584 -5.570 1.956 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -8.321 -7.214 2.503 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -7.767 -6.226 4.784 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -8.368 -4.699 4.168 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -10.601 -4.849 3.084 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -11.797 -5.812 3.957 1.00 0.00 H new ATOM 376 N PHE A 22 -6.230 -5.404 0.095 1.00 0.00 N ATOM 377 CA PHE A 22 -6.088 -4.433 -0.995 1.00 0.00 C ATOM 378 C PHE A 22 -7.479 -3.889 -1.362 1.00 0.00 C ATOM 379 O PHE A 22 -7.832 -3.768 -2.537 1.00 0.00 O ATOM 380 CB PHE A 22 -5.462 -5.087 -2.224 1.00 0.00 C ATOM 381 CG PHE A 22 -3.962 -5.199 -2.171 1.00 0.00 C ATOM 382 CD1 PHE A 22 -3.308 -5.445 -0.975 1.00 0.00 C ATOM 383 CD2 PHE A 22 -3.203 -5.062 -3.321 1.00 0.00 C ATOM 384 CE1 PHE A 22 -1.940 -5.551 -0.929 1.00 0.00 C ATOM 385 CE2 PHE A 22 -1.834 -5.169 -3.278 1.00 0.00 C ATOM 386 CZ PHE A 22 -1.207 -5.413 -2.081 1.00 0.00 C ATOM 0 H PHE A 22 -6.225 -6.382 -0.193 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.438 -3.623 -0.664 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.885 -6.084 -2.345 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.741 -4.513 -3.108 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.882 -5.555 -0.067 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.693 -4.869 -4.264 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.442 -5.742 0.010 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.253 -5.062 -4.182 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.131 -5.497 -2.046 1.00 0.00 H new ATOM 396 N GLU A 23 -8.283 -3.642 -0.329 1.00 0.00 N ATOM 397 CA GLU A 23 -9.658 -3.207 -0.469 1.00 0.00 C ATOM 398 C GLU A 23 -10.100 -2.272 0.604 1.00 0.00 C ATOM 399 O GLU A 23 -9.637 -2.354 1.733 1.00 0.00 O ATOM 400 CB GLU A 23 -10.549 -4.434 -0.318 1.00 0.00 C ATOM 401 CG GLU A 23 -11.662 -4.264 0.721 1.00 0.00 C ATOM 402 CD GLU A 23 -12.479 -5.525 0.936 1.00 0.00 C ATOM 403 OE1 GLU A 23 -11.877 -6.594 1.175 1.00 0.00 O ATOM 404 OE2 GLU A 23 -13.724 -5.443 0.869 1.00 0.00 O ATOM 0 H GLU A 23 -7.986 -3.742 0.641 1.00 0.00 H new ATOM 0 HA GLU A 23 -9.729 -2.704 -1.433 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -10.998 -4.667 -1.284 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -9.932 -5.288 -0.039 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -11.221 -3.959 1.670 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -12.325 -3.459 0.405 1.00 0.00 H new ATOM 411 N ARG A 24 -11.132 -1.519 0.253 1.00 0.00 N ATOM 412 CA ARG A 24 -11.828 -0.690 1.182 1.00 0.00 C ATOM 413 C ARG A 24 -13.015 -1.550 1.618 1.00 0.00 C ATOM 414 O ARG A 24 -13.970 -1.775 0.873 1.00 0.00 O ATOM 415 CB ARG A 24 -12.215 0.622 0.552 1.00 0.00 C ATOM 416 CG ARG A 24 -12.928 1.516 1.518 1.00 0.00 C ATOM 417 CD ARG A 24 -13.777 2.549 0.796 1.00 0.00 C ATOM 418 NE ARG A 24 -13.240 3.903 0.894 1.00 0.00 N ATOM 419 CZ ARG A 24 -12.404 4.452 0.007 1.00 0.00 C ATOM 420 NH1 ARG A 24 -11.986 3.760 -1.052 1.00 0.00 N ATOM 421 NH2 ARG A 24 -11.987 5.702 0.178 1.00 0.00 N ATOM 0 H ARG A 24 -11.501 -1.477 -0.697 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.230 -0.391 2.043 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -11.321 1.125 0.183 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.855 0.436 -0.311 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.561 0.916 2.172 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -12.201 2.021 2.154 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.859 2.272 -0.255 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.786 2.534 1.209 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.522 4.469 1.694 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -12.304 2.801 -1.192 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -11.348 4.189 -1.722 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -12.305 6.240 0.984 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -11.349 6.124 -0.497 1.00 0.00 H new ATOM 435 N PRO A 25 -12.872 -2.112 2.818 1.00 0.00 N ATOM 436 CA PRO A 25 -13.807 -3.064 3.430 1.00 0.00 C ATOM 437 C PRO A 25 -15.261 -2.656 3.390 1.00 0.00 C ATOM 438 O PRO A 25 -15.610 -1.475 3.337 1.00 0.00 O ATOM 439 CB PRO A 25 -13.287 -3.249 4.832 1.00 0.00 C ATOM 440 CG PRO A 25 -11.867 -2.807 4.781 1.00 0.00 C ATOM 441 CD PRO A 25 -11.710 -1.870 3.648 1.00 0.00 C ATOM 0 HA PRO A 25 -13.830 -3.993 2.861 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -13.859 -2.656 5.546 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -13.365 -4.290 5.147 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -11.587 -2.322 5.716 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -11.207 -3.665 4.657 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -11.674 -0.836 3.990 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.785 -2.058 3.102 1.00 0.00 H new ATOM 449 N SER A 26 -16.085 -3.700 3.384 1.00 0.00 N ATOM 450 CA SER A 26 -17.541 -3.615 3.320 1.00 0.00 C ATOM 451 C SER A 26 -18.085 -2.396 3.973 1.00 0.00 C ATOM 452 O SER A 26 -18.977 -1.726 3.447 1.00 0.00 O ATOM 453 CB SER A 26 -18.141 -4.826 3.978 1.00 0.00 C ATOM 454 OG SER A 26 -19.558 -4.760 4.013 1.00 0.00 O ATOM 0 H SER A 26 -15.746 -4.661 3.425 1.00 0.00 H new ATOM 0 HA SER A 26 -17.807 -3.565 2.264 1.00 0.00 H new ATOM 0 HB2 SER A 26 -17.832 -5.722 3.440 1.00 0.00 H new ATOM 0 HB3 SER A 26 -17.756 -4.916 4.994 1.00 0.00 H new ATOM 0 HG SER A 26 -19.912 -5.564 4.446 1.00 0.00 H new ATOM 460 N ASP A 27 -17.507 -2.114 5.101 1.00 0.00 N ATOM 461 CA ASP A 27 -17.861 -0.953 5.872 1.00 0.00 C ATOM 462 C ASP A 27 -19.241 -1.066 6.534 1.00 0.00 C ATOM 463 O ASP A 27 -19.386 -0.569 7.671 1.00 0.00 O ATOM 464 CB ASP A 27 -17.759 0.218 4.933 1.00 0.00 C ATOM 465 CG ASP A 27 -18.957 1.153 4.957 1.00 0.00 C ATOM 466 OD1 ASP A 27 -18.975 2.071 5.805 1.00 0.00 O ATOM 467 OD2 ASP A 27 -19.874 0.967 4.131 1.00 0.00 O ATOM 468 OXT ASP A 27 -20.163 -1.643 5.917 1.00 0.00 O ATOM 0 H ASP A 27 -16.771 -2.684 5.518 1.00 0.00 H new ATOM 0 HA ASP A 27 -17.183 -0.834 6.717 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -16.864 0.789 5.180 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -17.627 -0.157 3.918 1.00 0.00 H new ATOM 474 N LYS B 1 -16.211 6.326 3.833 1.00 0.00 N ATOM 475 CA LYS B 1 -15.150 5.312 3.584 1.00 0.00 C ATOM 476 C LYS B 1 -15.211 4.176 4.606 1.00 0.00 C ATOM 477 O LYS B 1 -15.958 4.256 5.584 1.00 0.00 O ATOM 478 CB LYS B 1 -13.784 6.010 3.631 1.00 0.00 C ATOM 479 CG LYS B 1 -13.393 6.525 5.009 1.00 0.00 C ATOM 480 CD LYS B 1 -11.952 6.173 5.342 1.00 0.00 C ATOM 481 CE LYS B 1 -10.993 7.274 4.932 1.00 0.00 C ATOM 482 NZ LYS B 1 -10.887 7.409 3.451 1.00 0.00 N ATOM 0 H1 LYS B 1 -16.868 6.346 3.027 1.00 0.00 H new ATOM 0 H2 LYS B 1 -16.732 6.078 4.699 1.00 0.00 H new ATOM 0 H3 LYS B 1 -15.775 7.263 3.947 1.00 0.00 H new ATOM 0 HA LYS B 1 -15.306 4.866 2.602 1.00 0.00 H new ATOM 0 HB2 LYS B 1 -13.020 5.313 3.286 1.00 0.00 H new ATOM 0 HB3 LYS B 1 -13.792 6.846 2.932 1.00 0.00 H new ATOM 0 HG2 LYS B 1 -13.523 7.607 5.046 1.00 0.00 H new ATOM 0 HG3 LYS B 1 -14.057 6.098 5.761 1.00 0.00 H new ATOM 0 HD2 LYS B 1 -11.861 5.992 6.413 1.00 0.00 H new ATOM 0 HD3 LYS B 1 -11.678 5.246 4.837 1.00 0.00 H new ATOM 0 HE2 LYS B 1 -11.326 8.220 5.358 1.00 0.00 H new ATOM 0 HE3 LYS B 1 -10.007 7.067 5.347 1.00 0.00 H new ATOM 0 HZ1 LYS B 1 -10.136 8.089 3.217 1.00 0.00 H new ATOM 0 HZ2 LYS B 1 -10.659 6.484 3.034 1.00 0.00 H new ATOM 0 HZ3 LYS B 1 -11.792 7.748 3.068 1.00 0.00 H new ATOM 498 N LEU B 2 -14.437 3.112 4.356 1.00 0.00 N ATOM 499 CA LEU B 2 -14.396 1.943 5.224 1.00 0.00 C ATOM 500 C LEU B 2 -14.413 2.255 6.748 1.00 0.00 C ATOM 501 O LEU B 2 -14.191 3.376 7.209 1.00 0.00 O ATOM 502 CB LEU B 2 -13.210 1.049 4.843 1.00 0.00 C ATOM 503 CG LEU B 2 -11.891 1.483 5.399 1.00 0.00 C ATOM 504 CD1 LEU B 2 -10.764 0.851 4.673 1.00 0.00 C ATOM 505 CD2 LEU B 2 -11.770 2.939 5.266 1.00 0.00 C ATOM 0 H LEU B 2 -13.824 3.044 3.544 1.00 0.00 H new ATOM 0 HA LEU B 2 -15.330 1.409 5.052 1.00 0.00 H new ATOM 0 HB2 LEU B 2 -13.415 0.034 5.183 1.00 0.00 H new ATOM 0 HB3 LEU B 2 -13.136 1.012 3.756 1.00 0.00 H new ATOM 0 HG LEU B 2 -11.848 1.180 6.445 1.00 0.00 H new ATOM 0 HD11 LEU B 2 -9.820 1.188 5.102 1.00 0.00 H new ATOM 0 HD12 LEU B 2 -10.837 -0.233 4.761 1.00 0.00 H new ATOM 0 HD13 LEU B 2 -10.805 1.133 3.621 1.00 0.00 H new ATOM 0 HD21 LEU B 2 -10.811 3.263 5.669 1.00 0.00 H new ATOM 0 HD22 LEU B 2 -11.833 3.215 4.213 1.00 0.00 H new ATOM 0 HD23 LEU B 2 -12.577 3.423 5.816 1.00 0.00 H new ATOM 517 N PRO B 3 -14.699 1.187 7.499 1.00 0.00 N ATOM 518 CA PRO B 3 -14.813 1.117 8.973 1.00 0.00 C ATOM 519 C PRO B 3 -13.642 1.659 9.755 1.00 0.00 C ATOM 520 O PRO B 3 -12.546 1.848 9.237 1.00 0.00 O ATOM 521 CB PRO B 3 -14.893 -0.372 9.250 1.00 0.00 C ATOM 522 CG PRO B 3 -15.395 -0.967 7.996 1.00 0.00 C ATOM 523 CD PRO B 3 -14.930 -0.089 6.888 1.00 0.00 C ATOM 0 HA PRO B 3 -15.661 1.726 9.286 1.00 0.00 H new ATOM 0 HB2 PRO B 3 -13.917 -0.777 9.516 1.00 0.00 H new ATOM 0 HB3 PRO B 3 -15.563 -0.583 10.083 1.00 0.00 H new ATOM 0 HG2 PRO B 3 -15.016 -1.981 7.871 1.00 0.00 H new ATOM 0 HG3 PRO B 3 -16.483 -1.032 8.007 1.00 0.00 H new ATOM 0 HD2 PRO B 3 -14.020 -0.478 6.431 1.00 0.00 H new ATOM 0 HD3 PRO B 3 -15.679 -0.019 6.099 1.00 0.00 H new ATOM 531 N PRO B 4 -13.884 1.875 11.053 1.00 0.00 N ATOM 532 CA PRO B 4 -12.897 2.349 12.008 1.00 0.00 C ATOM 533 C PRO B 4 -11.672 1.502 12.046 1.00 0.00 C ATOM 534 O PRO B 4 -11.695 0.318 11.706 1.00 0.00 O ATOM 535 CB PRO B 4 -13.646 2.271 13.294 1.00 0.00 C ATOM 536 CG PRO B 4 -15.004 2.540 12.869 1.00 0.00 C ATOM 537 CD PRO B 4 -15.157 1.655 11.735 1.00 0.00 C ATOM 0 HA PRO B 4 -12.520 3.342 11.766 1.00 0.00 H new ATOM 0 HB2 PRO B 4 -13.552 1.291 13.762 1.00 0.00 H new ATOM 0 HB3 PRO B 4 -13.292 3.005 14.017 1.00 0.00 H new ATOM 0 HG2 PRO B 4 -15.726 2.321 13.655 1.00 0.00 H new ATOM 0 HG3 PRO B 4 -15.143 3.585 12.590 1.00 0.00 H new ATOM 0 HD2 PRO B 4 -15.292 0.616 12.035 1.00 0.00 H new ATOM 0 HD3 PRO B 4 -16.012 1.921 11.113 1.00 0.00 H new ATOM 545 N GLY B 5 -10.596 2.133 12.442 1.00 0.00 N ATOM 546 CA GLY B 5 -9.338 1.459 12.498 1.00 0.00 C ATOM 547 C GLY B 5 -8.701 1.285 11.125 1.00 0.00 C ATOM 548 O GLY B 5 -7.477 1.202 11.017 1.00 0.00 O ATOM 0 H GLY B 5 -10.573 3.112 12.729 1.00 0.00 H new ATOM 0 HA2 GLY B 5 -8.659 2.019 13.140 1.00 0.00 H new ATOM 0 HA3 GLY B 5 -9.475 0.480 12.957 1.00 0.00 H new ATOM 552 N TRP B 6 -9.530 1.235 10.070 1.00 0.00 N ATOM 553 CA TRP B 6 -9.045 1.075 8.718 1.00 0.00 C ATOM 554 C TRP B 6 -8.416 2.354 8.222 1.00 0.00 C ATOM 555 O TRP B 6 -8.826 3.455 8.598 1.00 0.00 O ATOM 556 CB TRP B 6 -10.187 0.753 7.760 1.00 0.00 C ATOM 557 CG TRP B 6 -10.557 -0.668 7.609 1.00 0.00 C ATOM 558 CD1 TRP B 6 -11.775 -1.159 7.830 1.00 0.00 C ATOM 559 CD2 TRP B 6 -9.774 -1.740 7.143 1.00 0.00 C ATOM 560 NE1 TRP B 6 -11.789 -2.512 7.662 1.00 0.00 N ATOM 561 CE2 TRP B 6 -10.559 -2.899 7.219 1.00 0.00 C ATOM 562 CE3 TRP B 6 -8.481 -1.847 6.705 1.00 0.00 C ATOM 563 CZ2 TRP B 6 -10.060 -4.151 6.860 1.00 0.00 C ATOM 564 CZ3 TRP B 6 -7.994 -3.068 6.342 1.00 0.00 C ATOM 565 CH2 TRP B 6 -8.761 -4.197 6.424 1.00 0.00 C ATOM 0 H TRP B 6 -10.545 1.305 10.144 1.00 0.00 H new ATOM 0 HA TRP B 6 -8.319 0.262 8.741 1.00 0.00 H new ATOM 0 HB2 TRP B 6 -11.070 1.299 8.091 1.00 0.00 H new ATOM 0 HB3 TRP B 6 -9.923 1.140 6.776 1.00 0.00 H new ATOM 0 HD1 TRP B 6 -12.635 -0.566 8.105 1.00 0.00 H new ATOM 0 HE1 TRP B 6 -12.583 -3.128 7.837 1.00 0.00 H new ATOM 0 HE3 TRP B 6 -7.852 -0.971 6.647 1.00 0.00 H new ATOM 0 HZ2 TRP B 6 -10.668 -5.042 6.922 1.00 0.00 H new ATOM 0 HZ3 TRP B 6 -6.979 -3.145 5.981 1.00 0.00 H new ATOM 0 HH2 TRP B 6 -8.334 -5.147 6.139 1.00 0.00 H new ATOM 576 N GLU B 7 -7.468 2.200 7.330 1.00 0.00 N ATOM 577 CA GLU B 7 -6.823 3.338 6.712 1.00 0.00 C ATOM 578 C GLU B 7 -6.100 2.907 5.463 1.00 0.00 C ATOM 579 O GLU B 7 -5.047 2.268 5.522 1.00 0.00 O ATOM 580 CB GLU B 7 -5.865 4.057 7.655 1.00 0.00 C ATOM 581 CG GLU B 7 -4.940 3.138 8.445 1.00 0.00 C ATOM 582 CD GLU B 7 -3.918 3.903 9.264 1.00 0.00 C ATOM 583 OE1 GLU B 7 -2.950 4.424 8.672 1.00 0.00 O ATOM 584 OE2 GLU B 7 -4.086 3.978 10.500 1.00 0.00 O ATOM 0 H GLU B 7 -7.123 1.294 7.013 1.00 0.00 H new ATOM 0 HA GLU B 7 -7.608 4.050 6.456 1.00 0.00 H new ATOM 0 HB2 GLU B 7 -5.257 4.750 7.074 1.00 0.00 H new ATOM 0 HB3 GLU B 7 -6.447 4.655 8.357 1.00 0.00 H new ATOM 0 HG2 GLU B 7 -5.536 2.511 9.108 1.00 0.00 H new ATOM 0 HG3 GLU B 7 -4.422 2.471 7.756 1.00 0.00 H new ATOM 591 N LYS B 8 -6.686 3.256 4.331 1.00 0.00 N ATOM 592 CA LYS B 8 -6.108 2.903 3.043 1.00 0.00 C ATOM 593 C LYS B 8 -4.632 3.329 3.023 1.00 0.00 C ATOM 594 O LYS B 8 -4.323 4.501 3.251 1.00 0.00 O ATOM 595 CB LYS B 8 -6.840 3.617 1.876 1.00 0.00 C ATOM 596 CG LYS B 8 -6.582 2.973 0.514 1.00 0.00 C ATOM 597 CD LYS B 8 -7.110 3.838 -0.621 1.00 0.00 C ATOM 598 CE LYS B 8 -7.477 3.002 -1.838 1.00 0.00 C ATOM 599 NZ LYS B 8 -6.310 2.784 -2.739 1.00 0.00 N ATOM 0 H LYS B 8 -7.558 3.782 4.276 1.00 0.00 H new ATOM 0 HA LYS B 8 -6.209 1.826 2.911 1.00 0.00 H new ATOM 0 HB2 LYS B 8 -7.912 3.615 2.074 1.00 0.00 H new ATOM 0 HB3 LYS B 8 -6.524 4.660 1.842 1.00 0.00 H new ATOM 0 HG2 LYS B 8 -5.512 2.813 0.383 1.00 0.00 H new ATOM 0 HG3 LYS B 8 -7.058 1.993 0.478 1.00 0.00 H new ATOM 0 HD2 LYS B 8 -7.986 4.391 -0.281 1.00 0.00 H new ATOM 0 HD3 LYS B 8 -6.356 4.575 -0.899 1.00 0.00 H new ATOM 0 HE2 LYS B 8 -7.868 2.038 -1.511 1.00 0.00 H new ATOM 0 HE3 LYS B 8 -8.274 3.498 -2.391 1.00 0.00 H new ATOM 0 HZ1 LYS B 8 -6.604 2.210 -3.555 1.00 0.00 H new ATOM 0 HZ2 LYS B 8 -5.952 3.702 -3.072 1.00 0.00 H new ATOM 0 HZ3 LYS B 8 -5.558 2.288 -2.219 1.00 0.00 H new ATOM 613 N ARG B 9 -3.729 2.390 2.761 1.00 0.00 N ATOM 614 CA ARG B 9 -2.295 2.698 2.727 1.00 0.00 C ATOM 615 C ARG B 9 -1.646 2.135 1.468 1.00 0.00 C ATOM 616 O ARG B 9 -2.097 1.122 0.940 1.00 0.00 O ATOM 617 CB ARG B 9 -1.603 2.130 3.969 1.00 0.00 C ATOM 618 CG ARG B 9 -1.866 2.934 5.235 1.00 0.00 C ATOM 619 CD ARG B 9 -2.013 2.032 6.453 1.00 0.00 C ATOM 620 NE ARG B 9 -0.985 1.050 6.541 1.00 0.00 N ATOM 621 CZ ARG B 9 0.186 1.262 7.100 1.00 0.00 C ATOM 622 NH1 ARG B 9 0.600 2.482 7.434 1.00 0.00 N ATOM 623 NH2 ARG B 9 0.928 0.225 7.310 1.00 0.00 N ATOM 0 H ARG B 9 -3.958 1.415 2.570 1.00 0.00 H new ATOM 0 HA ARG B 9 -2.181 3.782 2.717 1.00 0.00 H new ATOM 0 HB2 ARG B 9 -1.938 1.104 4.124 1.00 0.00 H new ATOM 0 HB3 ARG B 9 -0.528 2.091 3.790 1.00 0.00 H new ATOM 0 HG2 ARG B 9 -1.047 3.635 5.398 1.00 0.00 H new ATOM 0 HG3 ARG B 9 -2.772 3.526 5.109 1.00 0.00 H new ATOM 0 HD2 ARG B 9 -2.003 2.643 7.355 1.00 0.00 H new ATOM 0 HD3 ARG B 9 -2.982 1.534 6.416 1.00 0.00 H new ATOM 0 HE ARG B 9 -1.168 0.127 6.147 1.00 0.00 H new ATOM 0 HH11 ARG B 9 0.002 3.289 7.258 1.00 0.00 H new ATOM 0 HH12 ARG B 9 1.515 2.610 7.866 1.00 0.00 H new ATOM 0 HH21 ARG B 9 0.596 -0.702 7.045 1.00 0.00 H new ATOM 0 HH22 ARG B 9 1.846 0.334 7.741 1.00 0.00 H new ATOM 637 N CYS B 10 -0.587 2.792 0.982 1.00 0.00 N ATOM 638 CA CYS B 10 0.095 2.323 -0.227 1.00 0.00 C ATOM 639 C CYS B 10 1.566 2.710 -0.271 1.00 0.00 C ATOM 640 O CYS B 10 1.910 3.893 -0.312 1.00 0.00 O ATOM 641 CB CYS B 10 -0.600 2.865 -1.485 1.00 0.00 C ATOM 642 SG CYS B 10 0.165 2.345 -3.053 1.00 0.00 S ATOM 0 H CYS B 10 -0.190 3.634 1.399 1.00 0.00 H new ATOM 0 HA CYS B 10 0.038 1.235 -0.200 1.00 0.00 H new ATOM 0 HB2 CYS B 10 -1.641 2.541 -1.478 1.00 0.00 H new ATOM 0 HB3 CYS B 10 -0.605 3.954 -1.441 1.00 0.00 H new ATOM 0 HG CYS B 10 -0.491 1.334 -3.541 1.00 0.00 H new ATOM 647 N PHE B 11 2.425 1.692 -0.320 1.00 0.00 N ATOM 648 CA PHE B 11 3.859 1.903 -0.430 1.00 0.00 C ATOM 649 C PHE B 11 4.383 1.169 -1.662 1.00 0.00 C ATOM 650 O PHE B 11 4.112 -0.017 -1.853 1.00 0.00 O ATOM 651 CB PHE B 11 4.624 1.430 0.825 1.00 0.00 C ATOM 652 CG PHE B 11 4.709 -0.062 0.976 1.00 0.00 C ATOM 653 CD1 PHE B 11 5.644 -0.784 0.239 1.00 0.00 C ATOM 654 CD2 PHE B 11 3.876 -0.744 1.860 1.00 0.00 C ATOM 655 CE1 PHE B 11 5.746 -2.162 0.377 1.00 0.00 C ATOM 656 CE2 PHE B 11 3.972 -2.124 2.000 1.00 0.00 C ATOM 657 CZ PHE B 11 4.908 -2.833 1.258 1.00 0.00 C ATOM 0 H PHE B 11 2.146 0.711 -0.285 1.00 0.00 H new ATOM 0 HA PHE B 11 4.029 2.976 -0.524 1.00 0.00 H new ATOM 0 HB2 PHE B 11 5.634 1.838 0.794 1.00 0.00 H new ATOM 0 HB3 PHE B 11 4.139 1.845 1.709 1.00 0.00 H new ATOM 0 HD1 PHE B 11 6.297 -0.266 -0.448 1.00 0.00 H new ATOM 0 HD2 PHE B 11 3.149 -0.196 2.442 1.00 0.00 H new ATOM 0 HE1 PHE B 11 6.476 -2.711 -0.200 1.00 0.00 H new ATOM 0 HE2 PHE B 11 3.319 -2.644 2.685 1.00 0.00 H new ATOM 0 HZ PHE B 11 4.984 -3.905 1.366 1.00 0.00 H new ATOM 667 N TYR B 12 5.152 1.865 -2.479 1.00 0.00 N ATOM 668 CA TYR B 12 5.747 1.268 -3.658 1.00 0.00 C ATOM 669 C TYR B 12 6.915 0.416 -3.205 1.00 0.00 C ATOM 670 O TYR B 12 7.641 0.817 -2.299 1.00 0.00 O ATOM 671 CB TYR B 12 6.242 2.343 -4.627 1.00 0.00 C ATOM 672 CG TYR B 12 5.214 2.668 -5.686 1.00 0.00 C ATOM 673 CD1 TYR B 12 5.132 1.911 -6.839 1.00 0.00 C ATOM 674 CD2 TYR B 12 4.338 3.748 -5.557 1.00 0.00 C ATOM 675 CE1 TYR B 12 4.241 2.202 -7.832 1.00 0.00 C ATOM 676 CE2 TYR B 12 3.425 4.054 -6.541 1.00 0.00 C ATOM 677 CZ TYR B 12 3.375 3.277 -7.693 1.00 0.00 C ATOM 678 OH TYR B 12 2.475 3.571 -8.694 1.00 0.00 O ATOM 0 H TYR B 12 5.380 2.850 -2.345 1.00 0.00 H new ATOM 0 HA TYR B 12 5.002 0.667 -4.179 1.00 0.00 H new ATOM 0 HB2 TYR B 12 6.487 3.247 -4.070 1.00 0.00 H new ATOM 0 HB3 TYR B 12 7.161 2.004 -5.106 1.00 0.00 H new ATOM 0 HD1 TYR B 12 5.792 1.064 -6.958 1.00 0.00 H new ATOM 0 HD2 TYR B 12 4.378 4.357 -4.666 1.00 0.00 H new ATOM 0 HE1 TYR B 12 4.210 1.596 -8.725 1.00 0.00 H new ATOM 0 HE2 TYR B 12 2.753 4.891 -6.419 1.00 0.00 H new ATOM 0 HH TYR B 12 2.407 2.809 -9.307 1.00 0.00 H new ATOM 688 N PHE B 13 7.112 -0.741 -3.818 1.00 0.00 N ATOM 689 CA PHE B 13 8.238 -1.588 -3.437 1.00 0.00 C ATOM 690 C PHE B 13 9.098 -1.872 -4.635 1.00 0.00 C ATOM 691 O PHE B 13 8.649 -2.479 -5.606 1.00 0.00 O ATOM 692 CB PHE B 13 7.797 -2.906 -2.818 1.00 0.00 C ATOM 693 CG PHE B 13 8.907 -3.572 -2.051 1.00 0.00 C ATOM 694 CD1 PHE B 13 9.209 -3.145 -0.769 1.00 0.00 C ATOM 695 CD2 PHE B 13 9.641 -4.630 -2.594 1.00 0.00 C ATOM 696 CE1 PHE B 13 10.214 -3.746 -0.037 1.00 0.00 C ATOM 697 CE2 PHE B 13 10.645 -5.246 -1.868 1.00 0.00 C ATOM 698 CZ PHE B 13 10.936 -4.804 -0.583 1.00 0.00 C ATOM 0 H PHE B 13 6.524 -1.111 -4.565 1.00 0.00 H new ATOM 0 HA PHE B 13 8.803 -1.039 -2.684 1.00 0.00 H new ATOM 0 HB2 PHE B 13 6.953 -2.728 -2.152 1.00 0.00 H new ATOM 0 HB3 PHE B 13 7.448 -3.576 -3.604 1.00 0.00 H new ATOM 0 HD1 PHE B 13 8.650 -2.329 -0.335 1.00 0.00 H new ATOM 0 HD2 PHE B 13 9.421 -4.972 -3.595 1.00 0.00 H new ATOM 0 HE1 PHE B 13 10.440 -3.395 0.959 1.00 0.00 H new ATOM 0 HE2 PHE B 13 11.200 -6.067 -2.298 1.00 0.00 H new ATOM 0 HZ PHE B 13 11.719 -5.279 -0.010 1.00 0.00 H new ATOM 708 N ASN B 14 10.345 -1.452 -4.550 1.00 0.00 N ATOM 709 CA ASN B 14 11.273 -1.689 -5.627 1.00 0.00 C ATOM 710 C ASN B 14 12.021 -2.967 -5.317 1.00 0.00 C ATOM 711 O ASN B 14 13.146 -2.921 -4.852 1.00 0.00 O ATOM 712 CB ASN B 14 12.259 -0.525 -5.834 1.00 0.00 C ATOM 713 CG ASN B 14 13.248 -0.793 -6.954 1.00 0.00 C ATOM 714 OD1 ASN B 14 14.203 -1.539 -6.786 1.00 0.00 O ATOM 715 ND2 ASN B 14 13.024 -0.182 -8.100 1.00 0.00 N ATOM 0 H ASN B 14 10.732 -0.949 -3.751 1.00 0.00 H new ATOM 0 HA ASN B 14 10.714 -1.775 -6.559 1.00 0.00 H new ATOM 0 HB2 ASN B 14 11.701 0.384 -6.056 1.00 0.00 H new ATOM 0 HB3 ASN B 14 12.804 -0.346 -4.907 1.00 0.00 H new ATOM 0 HD21 ASN B 14 13.658 -0.324 -8.886 1.00 0.00 H new ATOM 0 HD22 ASN B 14 12.216 0.433 -8.201 1.00 0.00 H new ATOM 722 N ARG B 15 11.358 -4.101 -5.516 1.00 0.00 N ATOM 723 CA ARG B 15 11.934 -5.409 -5.194 1.00 0.00 C ATOM 724 C ARG B 15 13.405 -5.559 -5.614 1.00 0.00 C ATOM 725 O ARG B 15 14.116 -6.365 -5.008 1.00 0.00 O ATOM 726 CB ARG B 15 11.066 -6.559 -5.734 1.00 0.00 C ATOM 727 CG ARG B 15 11.846 -7.675 -6.415 1.00 0.00 C ATOM 728 CD ARG B 15 11.018 -8.948 -6.533 1.00 0.00 C ATOM 729 NE ARG B 15 10.906 -9.650 -5.253 1.00 0.00 N ATOM 730 CZ ARG B 15 11.893 -10.360 -4.698 1.00 0.00 C ATOM 731 NH1 ARG B 15 13.073 -10.473 -5.304 1.00 0.00 N ATOM 732 NH2 ARG B 15 11.698 -10.960 -3.528 1.00 0.00 N ATOM 0 H ARG B 15 10.415 -4.144 -5.901 1.00 0.00 H new ATOM 0 HA ARG B 15 11.934 -5.471 -4.106 1.00 0.00 H new ATOM 0 HB2 ARG B 15 10.495 -6.984 -4.909 1.00 0.00 H new ATOM 0 HB3 ARG B 15 10.346 -6.151 -6.444 1.00 0.00 H new ATOM 0 HG2 ARG B 15 12.156 -7.349 -7.408 1.00 0.00 H new ATOM 0 HG3 ARG B 15 12.754 -7.882 -5.849 1.00 0.00 H new ATOM 0 HD2 ARG B 15 10.022 -8.700 -6.899 1.00 0.00 H new ATOM 0 HD3 ARG B 15 11.473 -9.609 -7.271 1.00 0.00 H new ATOM 0 HE ARG B 15 10.019 -9.594 -4.753 1.00 0.00 H new ATOM 0 HH11 ARG B 15 13.231 -10.015 -6.202 1.00 0.00 H new ATOM 0 HH12 ARG B 15 13.819 -11.018 -4.871 1.00 0.00 H new ATOM 0 HH21 ARG B 15 10.797 -10.878 -3.057 1.00 0.00 H new ATOM 0 HH22 ARG B 15 12.449 -11.503 -3.102 1.00 0.00 H new ATOM 746 N ILE B 16 13.902 -4.777 -6.589 1.00 0.00 N ATOM 747 CA ILE B 16 15.267 -4.859 -6.953 1.00 0.00 C ATOM 748 C ILE B 16 16.110 -4.385 -5.802 1.00 0.00 C ATOM 749 O ILE B 16 17.045 -5.048 -5.348 1.00 0.00 O ATOM 750 CB ILE B 16 15.539 -3.972 -8.127 1.00 0.00 C ATOM 751 CG1 ILE B 16 14.944 -4.551 -9.405 1.00 0.00 C ATOM 752 CG2 ILE B 16 17.020 -3.815 -8.209 1.00 0.00 C ATOM 753 CD1 ILE B 16 14.084 -5.797 -9.267 1.00 0.00 C ATOM 0 H ILE B 16 13.357 -4.095 -7.117 1.00 0.00 H new ATOM 0 HA ILE B 16 15.504 -5.892 -7.208 1.00 0.00 H new ATOM 0 HB ILE B 16 15.066 -2.997 -8.005 1.00 0.00 H new ATOM 0 HG12 ILE B 16 14.342 -3.776 -9.879 1.00 0.00 H new ATOM 0 HG13 ILE B 16 15.764 -4.780 -10.086 1.00 0.00 H new ATOM 0 HG21 ILE B 16 17.272 -3.173 -9.053 1.00 0.00 H new ATOM 0 HG22 ILE B 16 17.390 -3.364 -7.288 1.00 0.00 H new ATOM 0 HG23 ILE B 16 17.482 -4.793 -8.346 1.00 0.00 H new ATOM 0 HD11 ILE B 16 13.725 -6.102 -10.250 1.00 0.00 H new ATOM 0 HD12 ILE B 16 14.676 -6.601 -8.831 1.00 0.00 H new ATOM 0 HD13 ILE B 16 13.233 -5.582 -8.621 1.00 0.00 H new ATOM 765 N THR B 17 15.725 -3.215 -5.342 1.00 0.00 N ATOM 766 CA THR B 17 16.357 -2.560 -4.243 1.00 0.00 C ATOM 767 C THR B 17 15.532 -2.749 -2.999 1.00 0.00 C ATOM 768 O THR B 17 15.672 -2.008 -2.024 1.00 0.00 O ATOM 769 CB THR B 17 16.538 -1.109 -4.623 1.00 0.00 C ATOM 770 OG1 THR B 17 15.319 -0.392 -4.535 1.00 0.00 O ATOM 771 CG2 THR B 17 17.066 -1.035 -6.029 1.00 0.00 C ATOM 0 H THR B 17 14.945 -2.690 -5.738 1.00 0.00 H new ATOM 0 HA THR B 17 17.337 -2.983 -4.024 1.00 0.00 H new ATOM 0 HB THR B 17 17.243 -0.655 -3.927 1.00 0.00 H new ATOM 0 HG1 THR B 17 15.320 0.337 -5.190 1.00 0.00 H new ATOM 0 HG21 THR B 17 17.200 0.009 -6.313 1.00 0.00 H new ATOM 0 HG22 THR B 17 18.024 -1.552 -6.086 1.00 0.00 H new ATOM 0 HG23 THR B 17 16.357 -1.508 -6.709 1.00 0.00 H new ATOM 779 N GLY B 18 14.612 -3.727 -3.106 1.00 0.00 N ATOM 780 CA GLY B 18 13.633 -4.012 -2.071 1.00 0.00 C ATOM 781 C GLY B 18 13.205 -2.748 -1.358 1.00 0.00 C ATOM 782 O GLY B 18 12.851 -2.760 -0.180 1.00 0.00 O ATOM 0 H GLY B 18 14.537 -4.337 -3.920 1.00 0.00 H new ATOM 0 HA2 GLY B 18 12.762 -4.495 -2.514 1.00 0.00 H new ATOM 0 HA3 GLY B 18 14.055 -4.713 -1.351 1.00 0.00 H new ATOM 786 N LYS B 19 13.284 -1.643 -2.100 1.00 0.00 N ATOM 787 CA LYS B 19 12.949 -0.334 -1.598 1.00 0.00 C ATOM 788 C LYS B 19 11.475 -0.162 -1.348 1.00 0.00 C ATOM 789 O LYS B 19 10.646 -0.844 -1.938 1.00 0.00 O ATOM 790 CB LYS B 19 13.368 0.711 -2.593 1.00 0.00 C ATOM 791 CG LYS B 19 14.693 1.329 -2.280 1.00 0.00 C ATOM 792 CD LYS B 19 15.016 2.479 -3.222 1.00 0.00 C ATOM 793 CE LYS B 19 15.637 3.651 -2.478 1.00 0.00 C ATOM 794 NZ LYS B 19 15.080 4.957 -2.931 1.00 0.00 N ATOM 0 H LYS B 19 13.586 -1.644 -3.074 1.00 0.00 H new ATOM 0 HA LYS B 19 13.475 -0.224 -0.650 1.00 0.00 H new ATOM 0 HB2 LYS B 19 13.410 0.262 -3.585 1.00 0.00 H new ATOM 0 HB3 LYS B 19 12.610 1.493 -2.629 1.00 0.00 H new ATOM 0 HG2 LYS B 19 14.692 1.691 -1.252 1.00 0.00 H new ATOM 0 HG3 LYS B 19 15.473 0.571 -2.350 1.00 0.00 H new ATOM 0 HD2 LYS B 19 15.701 2.135 -3.997 1.00 0.00 H new ATOM 0 HD3 LYS B 19 14.105 2.806 -3.724 1.00 0.00 H new ATOM 0 HE2 LYS B 19 15.464 3.534 -1.408 1.00 0.00 H new ATOM 0 HE3 LYS B 19 16.717 3.645 -2.629 1.00 0.00 H new ATOM 0 HZ1 LYS B 19 15.357 5.703 -2.262 1.00 0.00 H new ATOM 0 HZ2 LYS B 19 15.451 5.184 -3.876 1.00 0.00 H new ATOM 0 HZ3 LYS B 19 14.043 4.897 -2.972 1.00 0.00 H new ATOM 808 N ARG B 20 11.167 0.796 -0.497 1.00 0.00 N ATOM 809 CA ARG B 20 9.798 1.129 -0.190 1.00 0.00 C ATOM 810 C ARG B 20 9.606 2.609 -0.021 1.00 0.00 C ATOM 811 O ARG B 20 10.404 3.299 0.618 1.00 0.00 O ATOM 812 CB ARG B 20 9.302 0.417 1.043 1.00 0.00 C ATOM 813 CG ARG B 20 9.873 0.942 2.356 1.00 0.00 C ATOM 814 CD ARG B 20 11.261 0.383 2.628 1.00 0.00 C ATOM 815 NE ARG B 20 11.813 0.873 3.891 1.00 0.00 N ATOM 816 CZ ARG B 20 12.375 2.076 4.048 1.00 0.00 C ATOM 817 NH1 ARG B 20 12.462 2.922 3.025 1.00 0.00 N ATOM 818 NH2 ARG B 20 12.850 2.433 5.237 1.00 0.00 N ATOM 0 H ARG B 20 11.858 1.361 -0.003 1.00 0.00 H new ATOM 0 HA ARG B 20 9.211 0.793 -1.045 1.00 0.00 H new ATOM 0 HB2 ARG B 20 8.215 0.495 1.078 1.00 0.00 H new ATOM 0 HB3 ARG B 20 9.543 -0.642 0.956 1.00 0.00 H new ATOM 0 HG2 ARG B 20 9.919 2.031 2.324 1.00 0.00 H new ATOM 0 HG3 ARG B 20 9.206 0.675 3.176 1.00 0.00 H new ATOM 0 HD2 ARG B 20 11.215 -0.706 2.651 1.00 0.00 H new ATOM 0 HD3 ARG B 20 11.928 0.657 1.811 1.00 0.00 H new ATOM 0 HE ARG B 20 11.766 0.258 4.703 1.00 0.00 H new ATOM 0 HH11 ARG B 20 12.098 2.655 2.110 1.00 0.00 H new ATOM 0 HH12 ARG B 20 12.893 3.837 3.155 1.00 0.00 H new ATOM 0 HH21 ARG B 20 12.785 1.790 6.026 1.00 0.00 H new ATOM 0 HH22 ARG B 20 13.279 3.350 5.360 1.00 0.00 H new ATOM 832 N GLN B 21 8.532 3.082 -0.608 1.00 0.00 N ATOM 833 CA GLN B 21 8.185 4.475 -0.552 1.00 0.00 C ATOM 834 C GLN B 21 6.705 4.623 -0.810 1.00 0.00 C ATOM 835 O GLN B 21 6.165 3.918 -1.650 1.00 0.00 O ATOM 836 CB GLN B 21 8.948 5.247 -1.602 1.00 0.00 C ATOM 837 CG GLN B 21 9.809 4.382 -2.481 1.00 0.00 C ATOM 838 CD GLN B 21 10.758 5.168 -3.338 1.00 0.00 C ATOM 839 OE1 GLN B 21 11.973 5.114 -3.151 1.00 0.00 O ATOM 840 NE2 GLN B 21 10.219 5.902 -4.283 1.00 0.00 N ATOM 0 H GLN B 21 7.876 2.508 -1.138 1.00 0.00 H new ATOM 0 HA GLN B 21 8.439 4.867 0.433 1.00 0.00 H new ATOM 0 HB2 GLN B 21 8.240 5.792 -2.226 1.00 0.00 H new ATOM 0 HB3 GLN B 21 9.577 5.989 -1.110 1.00 0.00 H new ATOM 0 HG2 GLN B 21 10.379 3.694 -1.856 1.00 0.00 H new ATOM 0 HG3 GLN B 21 9.169 3.775 -3.121 1.00 0.00 H new ATOM 0 HE21 GLN B 21 9.206 5.917 -4.402 1.00 0.00 H new ATOM 0 HE22 GLN B 21 10.813 6.458 -4.898 1.00 0.00 H new ATOM 849 N PHE B 22 6.047 5.557 -0.152 1.00 0.00 N ATOM 850 CA PHE B 22 4.618 5.767 -0.412 1.00 0.00 C ATOM 851 C PHE B 22 4.458 6.605 -1.693 1.00 0.00 C ATOM 852 O PHE B 22 3.650 7.536 -1.752 1.00 0.00 O ATOM 853 CB PHE B 22 3.948 6.487 0.756 1.00 0.00 C ATOM 854 CG PHE B 22 3.446 5.569 1.839 1.00 0.00 C ATOM 855 CD1 PHE B 22 4.191 4.462 2.237 1.00 0.00 C ATOM 856 CD2 PHE B 22 2.226 5.811 2.467 1.00 0.00 C ATOM 857 CE1 PHE B 22 3.732 3.621 3.233 1.00 0.00 C ATOM 858 CE2 PHE B 22 1.765 4.971 3.463 1.00 0.00 C ATOM 859 CZ PHE B 22 2.520 3.879 3.844 1.00 0.00 C ATOM 0 H PHE B 22 6.456 6.173 0.550 1.00 0.00 H new ATOM 0 HA PHE B 22 4.138 4.796 -0.534 1.00 0.00 H new ATOM 0 HB2 PHE B 22 4.659 7.190 1.191 1.00 0.00 H new ATOM 0 HB3 PHE B 22 3.112 7.074 0.376 1.00 0.00 H new ATOM 0 HD1 PHE B 22 5.139 4.258 1.762 1.00 0.00 H new ATOM 0 HD2 PHE B 22 1.634 6.665 2.172 1.00 0.00 H new ATOM 0 HE1 PHE B 22 4.319 2.765 3.533 1.00 0.00 H new ATOM 0 HE2 PHE B 22 0.817 5.168 3.942 1.00 0.00 H new ATOM 0 HZ PHE B 22 2.161 3.223 4.624 1.00 0.00 H new ATOM 869 N GLU B 23 5.298 6.304 -2.682 1.00 0.00 N ATOM 870 CA GLU B 23 5.356 7.033 -3.933 1.00 0.00 C ATOM 871 C GLU B 23 5.697 6.182 -5.109 1.00 0.00 C ATOM 872 O GLU B 23 6.431 5.210 -4.989 1.00 0.00 O ATOM 873 CB GLU B 23 6.495 8.039 -3.828 1.00 0.00 C ATOM 874 CG GLU B 23 7.478 7.987 -5.003 1.00 0.00 C ATOM 875 CD GLU B 23 8.589 9.016 -4.895 1.00 0.00 C ATOM 876 OE1 GLU B 23 8.276 10.222 -4.805 1.00 0.00 O ATOM 877 OE2 GLU B 23 9.772 8.618 -4.907 1.00 0.00 O ATOM 0 H GLU B 23 5.965 5.534 -2.629 1.00 0.00 H new ATOM 0 HA GLU B 23 4.369 7.469 -4.084 1.00 0.00 H new ATOM 0 HB2 GLU B 23 6.075 9.043 -3.762 1.00 0.00 H new ATOM 0 HB3 GLU B 23 7.041 7.860 -2.902 1.00 0.00 H new ATOM 0 HG2 GLU B 23 7.917 6.991 -5.058 1.00 0.00 H new ATOM 0 HG3 GLU B 23 6.932 8.146 -5.933 1.00 0.00 H new ATOM 884 N ARG B 24 5.287 6.692 -6.262 1.00 0.00 N ATOM 885 CA ARG B 24 5.664 6.138 -7.522 1.00 0.00 C ATOM 886 C ARG B 24 6.897 6.949 -7.916 1.00 0.00 C ATOM 887 O ARG B 24 6.821 8.131 -8.259 1.00 0.00 O ATOM 888 CB ARG B 24 4.529 6.226 -8.506 1.00 0.00 C ATOM 889 CG ARG B 24 4.866 5.592 -9.816 1.00 0.00 C ATOM 890 CD ARG B 24 3.865 5.979 -10.878 1.00 0.00 C ATOM 891 NE ARG B 24 4.422 5.880 -12.218 1.00 0.00 N ATOM 892 CZ ARG B 24 5.193 6.816 -12.783 1.00 0.00 C ATOM 893 NH1 ARG B 24 5.514 7.922 -12.115 1.00 0.00 N ATOM 894 NH2 ARG B 24 5.652 6.644 -14.019 1.00 0.00 N ATOM 0 H ARG B 24 4.679 7.508 -6.333 1.00 0.00 H new ATOM 0 HA ARG B 24 5.894 5.073 -7.490 1.00 0.00 H new ATOM 0 HB2 ARG B 24 3.648 5.741 -8.086 1.00 0.00 H new ATOM 0 HB3 ARG B 24 4.270 7.273 -8.667 1.00 0.00 H new ATOM 0 HG2 ARG B 24 5.866 5.897 -10.125 1.00 0.00 H new ATOM 0 HG3 ARG B 24 4.883 4.508 -9.706 1.00 0.00 H new ATOM 0 HD2 ARG B 24 2.989 5.335 -10.802 1.00 0.00 H new ATOM 0 HD3 ARG B 24 3.526 7.000 -10.701 1.00 0.00 H new ATOM 0 HE ARG B 24 4.211 5.043 -12.762 1.00 0.00 H new ATOM 0 HH11 ARG B 24 5.172 8.061 -11.164 1.00 0.00 H new ATOM 0 HH12 ARG B 24 6.102 8.630 -12.554 1.00 0.00 H new ATOM 0 HH21 ARG B 24 5.416 5.798 -14.537 1.00 0.00 H new ATOM 0 HH22 ARG B 24 6.240 7.358 -14.449 1.00 0.00 H new ATOM 908 N PRO B 25 8.052 6.309 -7.751 1.00 0.00 N ATOM 909 CA PRO B 25 9.380 6.897 -7.949 1.00 0.00 C ATOM 910 C PRO B 25 9.583 7.612 -9.264 1.00 0.00 C ATOM 911 O PRO B 25 9.062 7.232 -10.314 1.00 0.00 O ATOM 912 CB PRO B 25 10.335 5.753 -7.764 1.00 0.00 C ATOM 913 CG PRO B 25 9.559 4.696 -7.063 1.00 0.00 C ATOM 914 CD PRO B 25 8.117 4.937 -7.295 1.00 0.00 C ATOM 0 HA PRO B 25 9.539 7.703 -7.233 1.00 0.00 H new ATOM 0 HB2 PRO B 25 10.708 5.395 -8.723 1.00 0.00 H new ATOM 0 HB3 PRO B 25 11.202 6.057 -7.178 1.00 0.00 H new ATOM 0 HG2 PRO B 25 9.842 3.711 -7.433 1.00 0.00 H new ATOM 0 HG3 PRO B 25 9.778 4.711 -5.995 1.00 0.00 H new ATOM 0 HD2 PRO B 25 7.714 4.251 -8.040 1.00 0.00 H new ATOM 0 HD3 PRO B 25 7.538 4.793 -6.383 1.00 0.00 H new ATOM 922 N SER B 26 10.360 8.675 -9.141 1.00 0.00 N ATOM 923 CA SER B 26 10.722 9.562 -10.231 1.00 0.00 C ATOM 924 C SER B 26 11.218 8.822 -11.414 1.00 0.00 C ATOM 925 O SER B 26 10.952 9.188 -12.562 1.00 0.00 O ATOM 926 CB SER B 26 11.802 10.492 -9.765 1.00 0.00 C ATOM 927 OG SER B 26 12.258 11.338 -10.807 1.00 0.00 O ATOM 0 H SER B 26 10.769 8.953 -8.249 1.00 0.00 H new ATOM 0 HA SER B 26 9.825 10.108 -10.524 1.00 0.00 H new ATOM 0 HB2 SER B 26 11.427 11.100 -8.942 1.00 0.00 H new ATOM 0 HB3 SER B 26 12.639 9.911 -9.377 1.00 0.00 H new ATOM 0 HG SER B 26 12.960 11.930 -10.464 1.00 0.00 H new ATOM 933 N ASP B 27 11.926 7.777 -11.100 1.00 0.00 N ATOM 934 CA ASP B 27 12.486 6.900 -12.094 1.00 0.00 C ATOM 935 C ASP B 27 13.734 7.488 -12.764 1.00 0.00 C ATOM 936 O ASP B 27 13.758 8.712 -13.019 1.00 0.00 O ATOM 937 CB ASP B 27 11.385 6.609 -13.081 1.00 0.00 C ATOM 938 CG ASP B 27 11.745 6.885 -14.532 1.00 0.00 C ATOM 939 OD1 ASP B 27 12.371 6.007 -15.164 1.00 0.00 O ATOM 940 OD2 ASP B 27 11.400 7.974 -15.036 1.00 0.00 O ATOM 941 OXT ASP B 27 14.678 6.714 -13.026 1.00 0.00 O ATOM 0 H ASP B 27 12.135 7.504 -10.139 1.00 0.00 H new ATOM 0 HA ASP B 27 12.839 5.978 -11.632 1.00 0.00 H new ATOM 0 HB2 ASP B 27 11.096 5.562 -12.985 1.00 0.00 H new ATOM 0 HB3 ASP B 27 10.512 7.206 -12.817 1.00 0.00 H new