USER MOD reduce.3.24.130724 H: found=0, std=0, add=370, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 370 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 1 ARG N :NH3+ -174:sc= 0 (180deg=-0.0412) USER MOD Single : A 3 GLN : amide:sc= -0.0365 K(o=-0.037,f=-3.7!) USER MOD Single : A 7 LYS NZ :NH3+ 168:sc= -0.0264 (180deg=-0.181) USER MOD Single : A 11 SER OG : rot 71:sc= 0.29 USER MOD Single : A 14 LYS NZ :NH3+ -127:sc= 0.355 (180deg=-0.255) USER MOD Single : A 19 LYS NZ :NH3+ -163:sc= -0.112 (180deg=-0.461) USER MOD Single : A 24 LYS NZ :NH3+ -96:sc= -0.894 (180deg=-2.31!) USER MOD Single : A 29 ASN :FLIP amide:sc= 0 F(o=-1.3,f=0) USER MOD Single : A 31 CYS SG : rot 180:sc= 0.0878 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN :FLIP amide:sc= -1.95! C(o=-3.3!,f=-2!) USER MOD Single : A 40 CYS SG : rot 37:sc= 0.00458 USER MOD Single : A 41 HIS : no HE2:sc= -0.775 K(o=-0.77,f=-2.8) USER MOD Single : A 45 ASN : amide:sc= -0.702 K(o=-0.7,f=-5.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 6.929 -27.633 -8.732 1.00 0.00 N ATOM 2 CA ARG A 1 8.188 -26.857 -8.800 1.00 0.00 C ATOM 3 C ARG A 1 8.598 -26.415 -7.403 1.00 0.00 C ATOM 4 O ARG A 1 7.824 -25.755 -6.703 1.00 0.00 O ATOM 5 CB ARG A 1 8.011 -25.628 -9.701 1.00 0.00 C ATOM 6 CG ARG A 1 7.674 -25.958 -11.149 1.00 0.00 C ATOM 7 CD ARG A 1 8.737 -26.838 -11.790 1.00 0.00 C ATOM 8 NE ARG A 1 8.503 -27.022 -13.221 1.00 0.00 N ATOM 9 CZ ARG A 1 8.733 -28.154 -13.887 1.00 0.00 C ATOM 10 NH1 ARG A 1 9.158 -29.240 -13.253 1.00 0.00 N ATOM 11 NH2 ARG A 1 8.525 -28.202 -15.193 1.00 0.00 N ATOM 0 H1 ARG A 1 6.707 -28.018 -9.672 1.00 0.00 H new ATOM 0 H2 ARG A 1 7.039 -28.415 -8.055 1.00 0.00 H new ATOM 0 H3 ARG A 1 6.155 -27.012 -8.421 1.00 0.00 H new ATOM 0 HA ARG A 1 8.967 -27.492 -9.222 1.00 0.00 H new ATOM 0 HB2 ARG A 1 7.220 -25.001 -9.290 1.00 0.00 H new ATOM 0 HB3 ARG A 1 8.928 -25.040 -9.678 1.00 0.00 H new ATOM 0 HG2 ARG A 1 6.709 -26.464 -11.192 1.00 0.00 H new ATOM 0 HG3 ARG A 1 7.575 -25.034 -11.719 1.00 0.00 H new ATOM 0 HD2 ARG A 1 9.719 -26.390 -11.638 1.00 0.00 H new ATOM 0 HD3 ARG A 1 8.750 -27.810 -11.296 1.00 0.00 H new ATOM 0 HE ARG A 1 8.138 -26.228 -13.747 1.00 0.00 H new ATOM 0 HH11 ARG A 1 9.312 -29.215 -12.245 1.00 0.00 H new ATOM 0 HH12 ARG A 1 9.330 -30.100 -13.774 1.00 0.00 H new ATOM 0 HH21 ARG A 1 8.190 -27.375 -15.687 1.00 0.00 H new ATOM 0 HH22 ARG A 1 8.700 -29.066 -15.706 1.00 0.00 H new ATOM 27 N VAL A 2 9.806 -26.775 -6.991 1.00 0.00 N ATOM 28 CA VAL A 2 10.271 -26.445 -5.654 1.00 0.00 C ATOM 29 C VAL A 2 11.117 -25.172 -5.652 1.00 0.00 C ATOM 30 O VAL A 2 12.166 -25.093 -6.292 1.00 0.00 O ATOM 31 CB VAL A 2 11.053 -27.616 -5.006 1.00 0.00 C ATOM 32 CG1 VAL A 2 12.276 -28.003 -5.829 1.00 0.00 C ATOM 33 CG2 VAL A 2 11.450 -27.266 -3.578 1.00 0.00 C ATOM 0 H VAL A 2 10.476 -27.292 -7.560 1.00 0.00 H new ATOM 0 HA VAL A 2 9.381 -26.265 -5.051 1.00 0.00 H new ATOM 0 HB VAL A 2 10.392 -28.482 -4.982 1.00 0.00 H new ATOM 0 HG11 VAL A 2 12.797 -28.827 -5.341 1.00 0.00 H new ATOM 0 HG12 VAL A 2 11.961 -28.312 -6.826 1.00 0.00 H new ATOM 0 HG13 VAL A 2 12.946 -27.147 -5.909 1.00 0.00 H new ATOM 0 HG21 VAL A 2 11.998 -28.099 -3.138 1.00 0.00 H new ATOM 0 HG22 VAL A 2 12.082 -26.378 -3.583 1.00 0.00 H new ATOM 0 HG23 VAL A 2 10.554 -27.070 -2.989 1.00 0.00 H new ATOM 43 N GLN A 3 10.624 -24.164 -4.953 1.00 0.00 N ATOM 44 CA GLN A 3 11.348 -22.917 -4.774 1.00 0.00 C ATOM 45 C GLN A 3 11.431 -22.592 -3.292 1.00 0.00 C ATOM 46 O GLN A 3 10.668 -23.131 -2.488 1.00 0.00 O ATOM 47 CB GLN A 3 10.666 -21.758 -5.520 1.00 0.00 C ATOM 48 CG GLN A 3 11.051 -21.638 -6.990 1.00 0.00 C ATOM 49 CD GLN A 3 10.471 -22.736 -7.859 1.00 0.00 C ATOM 50 OE1 GLN A 3 9.383 -23.246 -7.597 1.00 0.00 O ATOM 51 NE2 GLN A 3 11.194 -23.106 -8.900 1.00 0.00 N ATOM 0 H GLN A 3 9.713 -24.187 -4.495 1.00 0.00 H new ATOM 0 HA GLN A 3 12.349 -23.040 -5.188 1.00 0.00 H new ATOM 0 HB2 GLN A 3 9.586 -21.883 -5.450 1.00 0.00 H new ATOM 0 HB3 GLN A 3 10.912 -20.823 -5.016 1.00 0.00 H new ATOM 0 HG2 GLN A 3 10.716 -20.672 -7.367 1.00 0.00 H new ATOM 0 HG3 GLN A 3 12.138 -21.654 -7.075 1.00 0.00 H new ATOM 0 HE21 GLN A 3 12.092 -22.658 -9.083 1.00 0.00 H new ATOM 0 HE22 GLN A 3 10.855 -23.840 -9.522 1.00 0.00 H new ATOM 60 N GLY A 4 12.343 -21.704 -2.941 1.00 0.00 N ATOM 61 CA GLY A 4 12.531 -21.324 -1.555 1.00 0.00 C ATOM 62 C GLY A 4 11.629 -20.178 -1.146 1.00 0.00 C ATOM 63 O GLY A 4 11.977 -19.402 -0.258 1.00 0.00 O ATOM 0 H GLY A 4 12.965 -21.233 -3.598 1.00 0.00 H new ATOM 0 HA2 GLY A 4 12.335 -22.184 -0.915 1.00 0.00 H new ATOM 0 HA3 GLY A 4 13.571 -21.039 -1.396 1.00 0.00 H new ATOM 67 N ARG A 5 10.478 -20.074 -1.812 1.00 0.00 N ATOM 68 CA ARG A 5 9.539 -18.967 -1.620 1.00 0.00 C ATOM 69 C ARG A 5 9.240 -18.701 -0.142 1.00 0.00 C ATOM 70 O ARG A 5 9.098 -17.553 0.271 1.00 0.00 O ATOM 71 CB ARG A 5 8.220 -19.227 -2.371 1.00 0.00 C ATOM 72 CG ARG A 5 7.351 -20.332 -1.771 1.00 0.00 C ATOM 73 CD ARG A 5 7.796 -21.723 -2.202 1.00 0.00 C ATOM 74 NE ARG A 5 7.534 -21.961 -3.619 1.00 0.00 N ATOM 75 CZ ARG A 5 7.513 -23.165 -4.192 1.00 0.00 C ATOM 76 NH1 ARG A 5 7.801 -24.253 -3.484 1.00 0.00 N ATOM 77 NH2 ARG A 5 7.215 -23.279 -5.480 1.00 0.00 N ATOM 0 H ARG A 5 10.169 -20.758 -2.503 1.00 0.00 H new ATOM 0 HA ARG A 5 10.024 -18.080 -2.029 1.00 0.00 H new ATOM 0 HB2 ARG A 5 7.643 -18.303 -2.395 1.00 0.00 H new ATOM 0 HB3 ARG A 5 8.451 -19.486 -3.404 1.00 0.00 H new ATOM 0 HG2 ARG A 5 7.383 -20.265 -0.684 1.00 0.00 H new ATOM 0 HG3 ARG A 5 6.314 -20.177 -2.070 1.00 0.00 H new ATOM 0 HD2 ARG A 5 8.861 -21.841 -2.004 1.00 0.00 H new ATOM 0 HD3 ARG A 5 7.276 -22.472 -1.605 1.00 0.00 H new ATOM 0 HE ARG A 5 7.355 -21.150 -4.211 1.00 0.00 H new ATOM 0 HH11 ARG A 5 8.040 -24.170 -2.496 1.00 0.00 H new ATOM 0 HH12 ARG A 5 7.783 -25.171 -3.929 1.00 0.00 H new ATOM 0 HH21 ARG A 5 7.003 -22.447 -6.030 1.00 0.00 H new ATOM 0 HH22 ARG A 5 7.198 -24.199 -5.920 1.00 0.00 H new ATOM 91 N TRP A 6 9.154 -19.757 0.652 1.00 0.00 N ATOM 92 CA TRP A 6 8.799 -19.616 2.051 1.00 0.00 C ATOM 93 C TRP A 6 10.040 -19.308 2.877 1.00 0.00 C ATOM 94 O TRP A 6 10.004 -18.488 3.793 1.00 0.00 O ATOM 95 CB TRP A 6 8.130 -20.895 2.555 1.00 0.00 C ATOM 96 CG TRP A 6 7.322 -20.697 3.797 1.00 0.00 C ATOM 97 CD1 TRP A 6 7.781 -20.656 5.082 1.00 0.00 C ATOM 98 CD2 TRP A 6 5.903 -20.520 3.872 1.00 0.00 C ATOM 99 NE1 TRP A 6 6.736 -20.457 5.948 1.00 0.00 N ATOM 100 CE2 TRP A 6 5.573 -20.370 5.231 1.00 0.00 C ATOM 101 CE3 TRP A 6 4.881 -20.469 2.920 1.00 0.00 C ATOM 102 CZ2 TRP A 6 4.264 -20.174 5.661 1.00 0.00 C ATOM 103 CZ3 TRP A 6 3.583 -20.275 3.349 1.00 0.00 C ATOM 104 CH2 TRP A 6 3.284 -20.129 4.708 1.00 0.00 C ATOM 0 H TRP A 6 9.325 -20.716 0.351 1.00 0.00 H new ATOM 0 HA TRP A 6 8.096 -18.790 2.155 1.00 0.00 H new ATOM 0 HB2 TRP A 6 7.485 -21.291 1.771 1.00 0.00 H new ATOM 0 HB3 TRP A 6 8.897 -21.646 2.746 1.00 0.00 H new ATOM 0 HD1 TRP A 6 8.815 -20.764 5.374 1.00 0.00 H new ATOM 0 HE1 TRP A 6 6.813 -20.385 6.963 1.00 0.00 H new ATOM 0 HE3 TRP A 6 5.102 -20.579 1.869 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 4.030 -20.061 6.709 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 2.785 -20.235 2.623 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.258 -19.978 5.011 1.00 0.00 H new ATOM 115 N LYS A 7 11.145 -19.953 2.523 1.00 0.00 N ATOM 116 CA LYS A 7 12.389 -19.806 3.263 1.00 0.00 C ATOM 117 C LYS A 7 12.971 -18.407 3.083 1.00 0.00 C ATOM 118 O LYS A 7 13.506 -17.820 4.024 1.00 0.00 O ATOM 119 CB LYS A 7 13.407 -20.855 2.814 1.00 0.00 C ATOM 120 CG LYS A 7 14.657 -20.884 3.674 1.00 0.00 C ATOM 121 CD LYS A 7 15.655 -21.918 3.187 1.00 0.00 C ATOM 122 CE LYS A 7 16.881 -21.964 4.085 1.00 0.00 C ATOM 123 NZ LYS A 7 16.552 -22.422 5.464 1.00 0.00 N ATOM 0 H LYS A 7 11.203 -20.585 1.725 1.00 0.00 H new ATOM 0 HA LYS A 7 12.168 -19.955 4.320 1.00 0.00 H new ATOM 0 HB2 LYS A 7 12.938 -21.839 2.834 1.00 0.00 H new ATOM 0 HB3 LYS A 7 13.690 -20.658 1.780 1.00 0.00 H new ATOM 0 HG2 LYS A 7 15.124 -19.899 3.670 1.00 0.00 H new ATOM 0 HG3 LYS A 7 14.383 -21.102 4.706 1.00 0.00 H new ATOM 0 HD2 LYS A 7 15.182 -22.900 3.162 1.00 0.00 H new ATOM 0 HD3 LYS A 7 15.957 -21.683 2.166 1.00 0.00 H new ATOM 0 HE2 LYS A 7 17.623 -22.633 3.649 1.00 0.00 H new ATOM 0 HE3 LYS A 7 17.333 -20.973 4.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 17.431 -22.633 5.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 16.029 -21.674 5.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 15.966 -23.280 5.414 1.00 0.00 H new ATOM 137 N VAL A 8 12.852 -17.866 1.877 1.00 0.00 N ATOM 138 CA VAL A 8 13.362 -16.534 1.590 1.00 0.00 C ATOM 139 C VAL A 8 12.580 -15.483 2.380 1.00 0.00 C ATOM 140 O VAL A 8 13.138 -14.483 2.827 1.00 0.00 O ATOM 141 CB VAL A 8 13.327 -16.214 0.072 1.00 0.00 C ATOM 142 CG1 VAL A 8 11.900 -16.123 -0.451 1.00 0.00 C ATOM 143 CG2 VAL A 8 14.091 -14.934 -0.231 1.00 0.00 C ATOM 0 H VAL A 8 12.408 -18.329 1.084 1.00 0.00 H new ATOM 0 HA VAL A 8 14.406 -16.508 1.902 1.00 0.00 H new ATOM 0 HB VAL A 8 13.817 -17.039 -0.445 1.00 0.00 H new ATOM 0 HG11 VAL A 8 11.917 -15.898 -1.517 1.00 0.00 H new ATOM 0 HG12 VAL A 8 11.392 -17.074 -0.289 1.00 0.00 H new ATOM 0 HG13 VAL A 8 11.368 -15.332 0.078 1.00 0.00 H new ATOM 0 HG21 VAL A 8 14.052 -14.732 -1.301 1.00 0.00 H new ATOM 0 HG22 VAL A 8 13.640 -14.104 0.312 1.00 0.00 H new ATOM 0 HG23 VAL A 8 15.130 -15.048 0.079 1.00 0.00 H new ATOM 153 N ARG A 9 11.292 -15.740 2.591 1.00 0.00 N ATOM 154 CA ARG A 9 10.458 -14.840 3.376 1.00 0.00 C ATOM 155 C ARG A 9 10.587 -15.159 4.861 1.00 0.00 C ATOM 156 O ARG A 9 10.053 -14.450 5.709 1.00 0.00 O ATOM 157 CB ARG A 9 8.995 -14.932 2.938 1.00 0.00 C ATOM 158 CG ARG A 9 8.770 -14.550 1.484 1.00 0.00 C ATOM 159 CD ARG A 9 7.296 -14.567 1.113 1.00 0.00 C ATOM 160 NE ARG A 9 6.672 -15.860 1.387 1.00 0.00 N ATOM 161 CZ ARG A 9 5.847 -16.487 0.549 1.00 0.00 C ATOM 162 NH1 ARG A 9 5.588 -15.976 -0.650 1.00 0.00 N ATOM 163 NH2 ARG A 9 5.289 -17.637 0.910 1.00 0.00 N ATOM 0 H ARG A 9 10.806 -16.561 2.230 1.00 0.00 H new ATOM 0 HA ARG A 9 10.802 -13.820 3.205 1.00 0.00 H new ATOM 0 HB2 ARG A 9 8.640 -15.950 3.096 1.00 0.00 H new ATOM 0 HB3 ARG A 9 8.393 -14.282 3.573 1.00 0.00 H new ATOM 0 HG2 ARG A 9 9.178 -13.556 1.303 1.00 0.00 H new ATOM 0 HG3 ARG A 9 9.314 -15.240 0.839 1.00 0.00 H new ATOM 0 HD2 ARG A 9 6.774 -13.789 1.670 1.00 0.00 H new ATOM 0 HD3 ARG A 9 7.187 -14.330 0.055 1.00 0.00 H new ATOM 0 HE ARG A 9 6.882 -16.312 2.277 1.00 0.00 H new ATOM 0 HH11 ARG A 9 6.022 -15.098 -0.935 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.955 -16.462 -1.286 1.00 0.00 H new ATOM 0 HH21 ARG A 9 5.492 -18.037 1.826 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.657 -18.120 0.271 1.00 0.00 H new ATOM 177 N ALA A 10 11.291 -16.241 5.166 1.00 0.00 N ATOM 178 CA ALA A 10 11.578 -16.609 6.544 1.00 0.00 C ATOM 179 C ALA A 10 12.875 -15.953 6.998 1.00 0.00 C ATOM 180 O ALA A 10 13.012 -15.542 8.150 1.00 0.00 O ATOM 181 CB ALA A 10 11.666 -18.121 6.686 1.00 0.00 C ATOM 0 H ALA A 10 11.675 -16.882 4.472 1.00 0.00 H new ATOM 0 HA ALA A 10 10.765 -16.255 7.178 1.00 0.00 H new ATOM 0 HB1 ALA A 10 11.881 -18.377 7.723 1.00 0.00 H new ATOM 0 HB2 ALA A 10 10.718 -18.570 6.391 1.00 0.00 H new ATOM 0 HB3 ALA A 10 12.462 -18.501 6.046 1.00 0.00 H new ATOM 187 N SER A 11 13.826 -15.851 6.079 1.00 0.00 N ATOM 188 CA SER A 11 15.085 -15.175 6.351 1.00 0.00 C ATOM 189 C SER A 11 14.873 -13.666 6.396 1.00 0.00 C ATOM 190 O SER A 11 15.531 -12.953 7.153 1.00 0.00 O ATOM 191 CB SER A 11 16.111 -15.534 5.276 1.00 0.00 C ATOM 192 OG SER A 11 16.236 -16.942 5.142 1.00 0.00 O ATOM 0 H SER A 11 13.748 -16.230 5.135 1.00 0.00 H new ATOM 0 HA SER A 11 15.461 -15.502 7.321 1.00 0.00 H new ATOM 0 HB2 SER A 11 15.811 -15.100 4.322 1.00 0.00 H new ATOM 0 HB3 SER A 11 17.078 -15.102 5.533 1.00 0.00 H new ATOM 0 HG SER A 11 15.424 -17.305 4.729 1.00 0.00 H new ATOM 198 N PHE A 12 13.938 -13.191 5.587 1.00 0.00 N ATOM 199 CA PHE A 12 13.634 -11.769 5.521 1.00 0.00 C ATOM 200 C PHE A 12 12.345 -11.460 6.273 1.00 0.00 C ATOM 201 O PHE A 12 11.729 -10.415 6.067 1.00 0.00 O ATOM 202 CB PHE A 12 13.527 -11.308 4.064 1.00 0.00 C ATOM 203 CG PHE A 12 14.770 -11.567 3.251 1.00 0.00 C ATOM 204 CD1 PHE A 12 16.028 -11.470 3.824 1.00 0.00 C ATOM 205 CD2 PHE A 12 14.676 -11.903 1.911 1.00 0.00 C ATOM 206 CE1 PHE A 12 17.166 -11.709 3.078 1.00 0.00 C ATOM 207 CE2 PHE A 12 15.810 -12.142 1.160 1.00 0.00 C ATOM 208 CZ PHE A 12 17.057 -12.045 1.745 1.00 0.00 C ATOM 0 H PHE A 12 13.375 -13.771 4.965 1.00 0.00 H new ATOM 0 HA PHE A 12 14.449 -11.223 5.996 1.00 0.00 H new ATOM 0 HB2 PHE A 12 12.684 -11.814 3.593 1.00 0.00 H new ATOM 0 HB3 PHE A 12 13.308 -10.240 4.046 1.00 0.00 H new ATOM 0 HD1 PHE A 12 16.120 -11.204 4.867 1.00 0.00 H new ATOM 0 HD2 PHE A 12 13.704 -11.979 1.447 1.00 0.00 H new ATOM 0 HE1 PHE A 12 18.140 -11.633 3.538 1.00 0.00 H new ATOM 0 HE2 PHE A 12 15.722 -12.405 0.116 1.00 0.00 H new ATOM 0 HZ PHE A 12 17.945 -12.232 1.160 1.00 0.00 H new ATOM 218 N PHE A 13 11.944 -12.376 7.152 1.00 0.00 N ATOM 219 CA PHE A 13 10.707 -12.232 7.920 1.00 0.00 C ATOM 220 C PHE A 13 10.775 -11.022 8.848 1.00 0.00 C ATOM 221 O PHE A 13 9.752 -10.491 9.285 1.00 0.00 O ATOM 222 CB PHE A 13 10.428 -13.508 8.724 1.00 0.00 C ATOM 223 CG PHE A 13 9.129 -13.484 9.480 1.00 0.00 C ATOM 224 CD1 PHE A 13 9.122 -13.460 10.865 1.00 0.00 C ATOM 225 CD2 PHE A 13 7.919 -13.481 8.806 1.00 0.00 C ATOM 226 CE1 PHE A 13 7.930 -13.436 11.565 1.00 0.00 C ATOM 227 CE2 PHE A 13 6.724 -13.458 9.500 1.00 0.00 C ATOM 228 CZ PHE A 13 6.730 -13.435 10.880 1.00 0.00 C ATOM 0 H PHE A 13 12.461 -13.232 7.352 1.00 0.00 H new ATOM 0 HA PHE A 13 9.888 -12.073 7.218 1.00 0.00 H new ATOM 0 HB2 PHE A 13 10.425 -14.360 8.044 1.00 0.00 H new ATOM 0 HB3 PHE A 13 11.244 -13.666 9.429 1.00 0.00 H new ATOM 0 HD1 PHE A 13 10.058 -13.460 11.404 1.00 0.00 H new ATOM 0 HD2 PHE A 13 7.909 -13.497 7.726 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.937 -13.418 12.645 1.00 0.00 H new ATOM 0 HE2 PHE A 13 5.787 -13.458 8.963 1.00 0.00 H new ATOM 0 HZ PHE A 13 5.797 -13.416 11.424 1.00 0.00 H new ATOM 238 N LYS A 14 11.989 -10.590 9.132 1.00 0.00 N ATOM 239 CA LYS A 14 12.216 -9.408 9.953 1.00 0.00 C ATOM 240 C LYS A 14 11.669 -8.162 9.262 1.00 0.00 C ATOM 241 O LYS A 14 11.067 -7.302 9.903 1.00 0.00 O ATOM 242 CB LYS A 14 13.707 -9.241 10.252 1.00 0.00 C ATOM 243 CG LYS A 14 14.266 -10.311 11.176 1.00 0.00 C ATOM 244 CD LYS A 14 15.752 -10.117 11.433 1.00 0.00 C ATOM 245 CE LYS A 14 16.582 -10.385 10.185 1.00 0.00 C ATOM 246 NZ LYS A 14 16.470 -11.799 9.732 1.00 0.00 N ATOM 0 H LYS A 14 12.843 -11.042 8.804 1.00 0.00 H new ATOM 0 HA LYS A 14 11.687 -9.539 10.897 1.00 0.00 H new ATOM 0 HB2 LYS A 14 14.261 -9.257 9.314 1.00 0.00 H new ATOM 0 HB3 LYS A 14 13.871 -8.262 10.702 1.00 0.00 H new ATOM 0 HG2 LYS A 14 13.728 -10.290 12.124 1.00 0.00 H new ATOM 0 HG3 LYS A 14 14.099 -11.294 10.736 1.00 0.00 H new ATOM 0 HD2 LYS A 14 15.931 -9.098 11.777 1.00 0.00 H new ATOM 0 HD3 LYS A 14 16.073 -10.784 12.233 1.00 0.00 H new ATOM 0 HE2 LYS A 14 16.257 -9.721 9.384 1.00 0.00 H new ATOM 0 HE3 LYS A 14 17.627 -10.151 10.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 17.421 -12.206 9.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 15.935 -12.348 10.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 15.975 -11.833 8.818 1.00 0.00 H new ATOM 260 N GLU A 15 11.858 -8.086 7.951 1.00 0.00 N ATOM 261 CA GLU A 15 11.357 -6.960 7.171 1.00 0.00 C ATOM 262 C GLU A 15 9.944 -7.246 6.670 1.00 0.00 C ATOM 263 O GLU A 15 9.185 -6.331 6.352 1.00 0.00 O ATOM 264 CB GLU A 15 12.280 -6.653 5.988 1.00 0.00 C ATOM 265 CG GLU A 15 13.561 -5.920 6.368 1.00 0.00 C ATOM 266 CD GLU A 15 14.506 -6.755 7.205 1.00 0.00 C ATOM 267 OE1 GLU A 15 14.615 -6.503 8.424 1.00 0.00 O ATOM 268 OE2 GLU A 15 15.156 -7.664 6.643 1.00 0.00 O ATOM 0 H GLU A 15 12.354 -8.790 7.405 1.00 0.00 H new ATOM 0 HA GLU A 15 11.334 -6.086 7.822 1.00 0.00 H new ATOM 0 HB2 GLU A 15 12.543 -7.589 5.495 1.00 0.00 H new ATOM 0 HB3 GLU A 15 11.733 -6.052 5.261 1.00 0.00 H new ATOM 0 HG2 GLU A 15 14.074 -5.605 5.459 1.00 0.00 H new ATOM 0 HG3 GLU A 15 13.303 -5.015 6.918 1.00 0.00 H new ATOM 275 N ALA A 16 9.595 -8.524 6.616 1.00 0.00 N ATOM 276 CA ALA A 16 8.268 -8.938 6.181 1.00 0.00 C ATOM 277 C ALA A 16 7.233 -8.703 7.274 1.00 0.00 C ATOM 278 O ALA A 16 6.033 -8.867 7.051 1.00 0.00 O ATOM 279 CB ALA A 16 8.270 -10.400 5.765 1.00 0.00 C ATOM 0 H ALA A 16 10.214 -9.294 6.869 1.00 0.00 H new ATOM 0 HA ALA A 16 7.997 -8.330 5.318 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.269 -10.688 5.444 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.970 -10.543 4.942 1.00 0.00 H new ATOM 0 HB3 ALA A 16 8.572 -11.018 6.610 1.00 0.00 H new ATOM 285 N ALA A 17 7.707 -8.314 8.452 1.00 0.00 N ATOM 286 CA ALA A 17 6.834 -8.038 9.584 1.00 0.00 C ATOM 287 C ALA A 17 5.968 -6.815 9.319 1.00 0.00 C ATOM 288 O ALA A 17 4.782 -6.800 9.635 1.00 0.00 O ATOM 289 CB ALA A 17 7.654 -7.840 10.848 1.00 0.00 C ATOM 0 H ALA A 17 8.699 -8.182 8.647 1.00 0.00 H new ATOM 0 HA ALA A 17 6.177 -8.896 9.722 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.987 -7.634 11.686 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.228 -8.743 11.054 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.335 -7.000 10.712 1.00 0.00 H new ATOM 295 N ALA A 18 6.567 -5.789 8.731 1.00 0.00 N ATOM 296 CA ALA A 18 5.836 -4.583 8.380 1.00 0.00 C ATOM 297 C ALA A 18 5.016 -4.810 7.118 1.00 0.00 C ATOM 298 O ALA A 18 4.154 -4.008 6.767 1.00 0.00 O ATOM 299 CB ALA A 18 6.791 -3.416 8.187 1.00 0.00 C ATOM 0 H ALA A 18 7.557 -5.769 8.488 1.00 0.00 H new ATOM 0 HA ALA A 18 5.158 -4.341 9.198 1.00 0.00 H new ATOM 0 HB1 ALA A 18 6.225 -2.522 7.925 1.00 0.00 H new ATOM 0 HB2 ALA A 18 7.341 -3.239 9.111 1.00 0.00 H new ATOM 0 HB3 ALA A 18 7.493 -3.649 7.386 1.00 0.00 H new ATOM 305 N LYS A 19 5.296 -5.914 6.444 1.00 0.00 N ATOM 306 CA LYS A 19 4.608 -6.259 5.212 1.00 0.00 C ATOM 307 C LYS A 19 3.535 -7.324 5.468 1.00 0.00 C ATOM 308 O LYS A 19 2.958 -7.871 4.530 1.00 0.00 O ATOM 309 CB LYS A 19 5.629 -6.759 4.181 1.00 0.00 C ATOM 310 CG LYS A 19 5.067 -6.937 2.777 1.00 0.00 C ATOM 311 CD LYS A 19 6.120 -7.435 1.802 1.00 0.00 C ATOM 312 CE LYS A 19 7.182 -6.383 1.533 1.00 0.00 C ATOM 313 NZ LYS A 19 6.596 -5.137 0.971 1.00 0.00 N ATOM 0 H LYS A 19 6.002 -6.591 6.733 1.00 0.00 H new ATOM 0 HA LYS A 19 4.110 -5.371 4.823 1.00 0.00 H new ATOM 0 HB2 LYS A 19 6.461 -6.056 4.140 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.034 -7.712 4.521 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.237 -7.643 2.806 1.00 0.00 H new ATOM 0 HG3 LYS A 19 4.666 -5.987 2.424 1.00 0.00 H new ATOM 0 HD2 LYS A 19 6.591 -8.333 2.203 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.642 -7.717 0.864 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.707 -6.152 2.460 1.00 0.00 H new ATOM 0 HE3 LYS A 19 7.921 -6.782 0.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.348 -4.564 0.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.888 -5.381 0.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 6.142 -4.593 1.732 1.00 0.00 H new ATOM 327 N GLU A 20 3.252 -7.601 6.740 1.00 0.00 N ATOM 328 CA GLU A 20 2.336 -8.686 7.103 1.00 0.00 C ATOM 329 C GLU A 20 0.955 -8.507 6.465 1.00 0.00 C ATOM 330 O GLU A 20 0.382 -9.460 5.935 1.00 0.00 O ATOM 331 CB GLU A 20 2.200 -8.813 8.626 1.00 0.00 C ATOM 332 CG GLU A 20 1.678 -7.564 9.318 1.00 0.00 C ATOM 333 CD GLU A 20 1.301 -7.821 10.761 1.00 0.00 C ATOM 334 OE1 GLU A 20 0.130 -8.169 11.019 1.00 0.00 O ATOM 335 OE2 GLU A 20 2.171 -7.680 11.646 1.00 0.00 O ATOM 0 H GLU A 20 3.641 -7.093 7.534 1.00 0.00 H new ATOM 0 HA GLU A 20 2.770 -9.606 6.713 1.00 0.00 H new ATOM 0 HB2 GLU A 20 1.531 -9.644 8.850 1.00 0.00 H new ATOM 0 HB3 GLU A 20 3.174 -9.065 9.045 1.00 0.00 H new ATOM 0 HG2 GLU A 20 2.438 -6.784 9.277 1.00 0.00 H new ATOM 0 HG3 GLU A 20 0.808 -7.190 8.779 1.00 0.00 H new ATOM 342 N ALA A 21 0.429 -7.289 6.493 1.00 0.00 N ATOM 343 CA ALA A 21 -0.879 -7.024 5.918 1.00 0.00 C ATOM 344 C ALA A 21 -0.814 -7.083 4.399 1.00 0.00 C ATOM 345 O ALA A 21 -1.750 -7.541 3.745 1.00 0.00 O ATOM 346 CB ALA A 21 -1.409 -5.673 6.375 1.00 0.00 C ATOM 0 H ALA A 21 0.886 -6.476 6.905 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.566 -7.795 6.267 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.389 -5.498 5.931 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.496 -5.665 7.462 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.722 -4.887 6.060 1.00 0.00 H new ATOM 352 N ALA A 22 0.311 -6.641 3.852 1.00 0.00 N ATOM 353 CA ALA A 22 0.511 -6.611 2.411 1.00 0.00 C ATOM 354 C ALA A 22 0.655 -8.017 1.849 1.00 0.00 C ATOM 355 O ALA A 22 0.115 -8.329 0.785 1.00 0.00 O ATOM 356 CB ALA A 22 1.731 -5.772 2.068 1.00 0.00 C ATOM 0 H ALA A 22 1.105 -6.296 4.391 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.368 -6.156 1.954 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.870 -5.757 0.987 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.586 -4.754 2.429 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.613 -6.202 2.542 1.00 0.00 H new ATOM 362 N ALA A 23 1.377 -8.864 2.572 1.00 0.00 N ATOM 363 CA ALA A 23 1.569 -10.249 2.174 1.00 0.00 C ATOM 364 C ALA A 23 0.242 -11.001 2.174 1.00 0.00 C ATOM 365 O ALA A 23 0.034 -11.920 1.382 1.00 0.00 O ATOM 366 CB ALA A 23 2.566 -10.930 3.098 1.00 0.00 C ATOM 0 H ALA A 23 1.842 -8.611 3.444 1.00 0.00 H new ATOM 0 HA ALA A 23 1.968 -10.263 1.160 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.700 -11.966 2.788 1.00 0.00 H new ATOM 0 HB2 ALA A 23 3.523 -10.410 3.048 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.191 -10.903 4.121 1.00 0.00 H new ATOM 372 N LYS A 24 -0.660 -10.588 3.053 1.00 0.00 N ATOM 373 CA LYS A 24 -1.974 -11.205 3.146 1.00 0.00 C ATOM 374 C LYS A 24 -2.997 -10.447 2.302 1.00 0.00 C ATOM 375 O LYS A 24 -4.195 -10.712 2.381 1.00 0.00 O ATOM 376 CB LYS A 24 -2.432 -11.265 4.605 1.00 0.00 C ATOM 377 CG LYS A 24 -1.573 -12.166 5.479 1.00 0.00 C ATOM 378 CD LYS A 24 -2.105 -12.278 6.906 1.00 0.00 C ATOM 379 CE LYS A 24 -1.971 -10.975 7.690 1.00 0.00 C ATOM 380 NZ LYS A 24 -3.080 -10.021 7.416 1.00 0.00 N ATOM 0 H LYS A 24 -0.505 -9.826 3.713 1.00 0.00 H new ATOM 0 HA LYS A 24 -1.898 -12.221 2.758 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.425 -10.257 5.020 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -3.463 -11.617 4.639 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.525 -13.160 5.034 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -0.555 -11.778 5.504 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -3.154 -12.573 6.876 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -1.567 -13.069 7.429 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -1.945 -11.199 8.756 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -1.021 -10.502 7.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -2.783 -9.344 6.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.915 -10.545 7.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -3.319 -9.507 8.288 1.00 0.00 H new ATOM 394 N GLY A 25 -2.516 -9.503 1.500 1.00 0.00 N ATOM 395 CA GLY A 25 -3.392 -8.762 0.614 1.00 0.00 C ATOM 396 C GLY A 25 -3.853 -7.446 1.207 1.00 0.00 C ATOM 397 O GLY A 25 -4.997 -7.322 1.648 1.00 0.00 O ATOM 0 H GLY A 25 -1.532 -9.238 1.448 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.873 -8.570 -0.325 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.263 -9.373 0.377 1.00 0.00 H new ATOM 401 N PHE A 26 -2.970 -6.457 1.217 1.00 0.00 N ATOM 402 CA PHE A 26 -3.317 -5.137 1.731 1.00 0.00 C ATOM 403 C PHE A 26 -3.799 -4.252 0.596 1.00 0.00 C ATOM 404 O PHE A 26 -4.658 -3.390 0.779 1.00 0.00 O ATOM 405 CB PHE A 26 -2.123 -4.493 2.440 1.00 0.00 C ATOM 406 CG PHE A 26 -2.439 -3.181 3.098 1.00 0.00 C ATOM 407 CD1 PHE A 26 -3.360 -3.114 4.130 1.00 0.00 C ATOM 408 CD2 PHE A 26 -1.813 -2.016 2.685 1.00 0.00 C ATOM 409 CE1 PHE A 26 -3.650 -1.909 4.739 1.00 0.00 C ATOM 410 CE2 PHE A 26 -2.100 -0.807 3.290 1.00 0.00 C ATOM 411 CZ PHE A 26 -3.021 -0.754 4.318 1.00 0.00 C ATOM 0 H PHE A 26 -2.012 -6.542 0.877 1.00 0.00 H new ATOM 0 HA PHE A 26 -4.119 -5.250 2.460 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -1.745 -5.184 3.193 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -1.322 -4.341 1.716 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -3.857 -4.014 4.462 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -1.093 -2.053 1.881 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -4.369 -1.870 5.544 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -1.605 0.094 2.960 1.00 0.00 H new ATOM 0 HZ PHE A 26 -3.249 0.189 4.792 1.00 0.00 H new ATOM 421 N ALA A 27 -3.270 -4.510 -0.588 1.00 0.00 N ATOM 422 CA ALA A 27 -3.660 -3.779 -1.786 1.00 0.00 C ATOM 423 C ALA A 27 -4.930 -4.374 -2.375 1.00 0.00 C ATOM 424 O ALA A 27 -5.237 -4.211 -3.558 1.00 0.00 O ATOM 425 CB ALA A 27 -2.532 -3.797 -2.807 1.00 0.00 C ATOM 0 H ALA A 27 -2.562 -5.227 -0.748 1.00 0.00 H new ATOM 0 HA ALA A 27 -3.860 -2.742 -1.516 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -2.838 -3.247 -3.697 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -1.646 -3.329 -2.378 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.303 -4.828 -3.078 1.00 0.00 H new ATOM 431 N TRP A 28 -5.667 -5.065 -1.525 1.00 0.00 N ATOM 432 CA TRP A 28 -6.892 -5.729 -1.920 1.00 0.00 C ATOM 433 C TRP A 28 -8.049 -5.316 -1.017 1.00 0.00 C ATOM 434 O TRP A 28 -9.158 -5.824 -1.160 1.00 0.00 O ATOM 435 CB TRP A 28 -6.703 -7.247 -1.865 1.00 0.00 C ATOM 436 CG TRP A 28 -6.553 -7.891 -3.209 1.00 0.00 C ATOM 437 CD1 TRP A 28 -5.478 -7.812 -4.043 1.00 0.00 C ATOM 438 CD2 TRP A 28 -7.510 -8.731 -3.864 1.00 0.00 C ATOM 439 NE1 TRP A 28 -5.710 -8.548 -5.180 1.00 0.00 N ATOM 440 CE2 TRP A 28 -6.949 -9.122 -5.094 1.00 0.00 C ATOM 441 CE3 TRP A 28 -8.786 -9.190 -3.531 1.00 0.00 C ATOM 442 CZ2 TRP A 28 -7.622 -9.951 -5.988 1.00 0.00 C ATOM 443 CZ3 TRP A 28 -9.452 -10.011 -4.419 1.00 0.00 C ATOM 444 CH2 TRP A 28 -8.870 -10.386 -5.635 1.00 0.00 C ATOM 0 H TRP A 28 -5.431 -5.181 -0.539 1.00 0.00 H new ATOM 0 HA TRP A 28 -7.131 -5.432 -2.941 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -5.821 -7.472 -1.265 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -7.557 -7.691 -1.354 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -4.576 -7.253 -3.840 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.063 -8.650 -5.962 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -9.244 -8.908 -2.595 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -7.174 -10.240 -6.927 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -10.440 -10.370 -4.171 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -9.416 -11.031 -6.307 1.00 0.00 H new ATOM 455 N ASN A 29 -7.794 -4.387 -0.094 1.00 0.00 N ATOM 456 CA ASN A 29 -8.831 -3.935 0.832 1.00 0.00 C ATOM 457 C ASN A 29 -9.958 -3.273 0.062 1.00 0.00 C ATOM 458 O ASN A 29 -9.727 -2.606 -0.946 1.00 0.00 O ATOM 459 CB ASN A 29 -8.283 -2.957 1.881 1.00 0.00 C ATOM 460 CG ASN A 29 -7.500 -3.638 2.997 1.00 0.00 C ATOM 461 OD1 ASN A 29 -6.914 -4.791 2.715 1.00 0.00 O flip ATOM 462 ND2 ASN A 29 -7.439 -3.132 4.117 1.00 0.00 N flip ATOM 0 H ASN A 29 -6.887 -3.937 0.031 1.00 0.00 H new ATOM 0 HA ASN A 29 -9.203 -4.814 1.358 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.638 -2.230 1.387 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -9.113 -2.402 2.317 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -7.902 -2.242 4.300 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -6.925 -3.603 4.862 1.00 0.00 H new ATOM 469 N VAL A 30 -11.170 -3.452 0.543 1.00 0.00 N ATOM 470 CA VAL A 30 -12.335 -2.935 -0.146 1.00 0.00 C ATOM 471 C VAL A 30 -12.608 -1.518 0.317 1.00 0.00 C ATOM 472 O VAL A 30 -13.192 -1.304 1.381 1.00 0.00 O ATOM 473 CB VAL A 30 -13.591 -3.788 0.121 1.00 0.00 C ATOM 474 CG1 VAL A 30 -14.597 -3.616 -1.005 1.00 0.00 C ATOM 475 CG2 VAL A 30 -13.237 -5.253 0.322 1.00 0.00 C ATOM 0 H VAL A 30 -11.375 -3.951 1.408 1.00 0.00 H new ATOM 0 HA VAL A 30 -12.121 -2.963 -1.214 1.00 0.00 H new ATOM 0 HB VAL A 30 -14.047 -3.437 1.046 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -15.478 -4.225 -0.802 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -14.888 -2.568 -1.076 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -14.147 -3.932 -1.946 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -14.146 -5.825 0.508 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -12.745 -5.634 -0.573 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -12.566 -5.351 1.175 1.00 0.00 H new ATOM 485 N CYS A 31 -12.166 -0.559 -0.473 1.00 0.00 N ATOM 486 CA CYS A 31 -12.332 0.842 -0.133 1.00 0.00 C ATOM 487 C CYS A 31 -13.400 1.509 -0.989 1.00 0.00 C ATOM 488 O CYS A 31 -13.308 1.542 -2.218 1.00 0.00 O ATOM 489 CB CYS A 31 -11.003 1.579 -0.261 1.00 0.00 C ATOM 490 SG CYS A 31 -10.098 1.212 -1.783 1.00 0.00 S ATOM 0 H CYS A 31 -11.687 -0.725 -1.358 1.00 0.00 H new ATOM 0 HA CYS A 31 -12.667 0.894 0.903 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -11.189 2.652 -0.211 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -10.375 1.324 0.593 1.00 0.00 H new ATOM 0 HG CYS A 31 -8.986 1.886 -1.800 1.00 0.00 H new ATOM 496 N VAL A 32 -14.409 2.038 -0.319 1.00 0.00 N ATOM 497 CA VAL A 32 -15.500 2.750 -0.975 1.00 0.00 C ATOM 498 C VAL A 32 -15.815 4.011 -0.182 1.00 0.00 C ATOM 499 O VAL A 32 -15.337 4.171 0.937 1.00 0.00 O ATOM 500 CB VAL A 32 -16.778 1.883 -1.092 1.00 0.00 C ATOM 501 CG1 VAL A 32 -16.512 0.628 -1.911 1.00 0.00 C ATOM 502 CG2 VAL A 32 -17.320 1.521 0.284 1.00 0.00 C ATOM 0 H VAL A 32 -14.498 1.988 0.696 1.00 0.00 H new ATOM 0 HA VAL A 32 -15.179 2.998 -1.987 1.00 0.00 H new ATOM 0 HB VAL A 32 -17.534 2.473 -1.610 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -17.425 0.037 -1.978 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -16.188 0.909 -2.913 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -15.732 0.038 -1.430 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -18.217 0.912 0.173 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -16.566 0.959 0.836 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -17.565 2.432 0.830 1.00 0.00 H new ATOM 512 N TYR A 33 -16.607 4.905 -0.747 1.00 0.00 N ATOM 513 CA TYR A 33 -16.929 6.147 -0.062 1.00 0.00 C ATOM 514 C TYR A 33 -18.245 6.007 0.683 1.00 0.00 C ATOM 515 O TYR A 33 -19.315 6.307 0.156 1.00 0.00 O ATOM 516 CB TYR A 33 -16.978 7.315 -1.048 1.00 0.00 C ATOM 517 CG TYR A 33 -15.681 7.510 -1.804 1.00 0.00 C ATOM 518 CD1 TYR A 33 -14.470 7.618 -1.129 1.00 0.00 C ATOM 519 CD2 TYR A 33 -15.665 7.580 -3.190 1.00 0.00 C ATOM 520 CE1 TYR A 33 -13.284 7.790 -1.814 1.00 0.00 C ATOM 521 CE2 TYR A 33 -14.482 7.754 -3.880 1.00 0.00 C ATOM 522 CZ TYR A 33 -13.294 7.858 -3.189 1.00 0.00 C ATOM 523 OH TYR A 33 -12.113 8.026 -3.878 1.00 0.00 O ATOM 0 H TYR A 33 -17.035 4.798 -1.667 1.00 0.00 H new ATOM 0 HA TYR A 33 -16.143 6.359 0.663 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -17.785 7.147 -1.761 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -17.217 8.230 -0.506 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -14.457 7.566 -0.050 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -16.592 7.497 -3.737 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -12.352 7.871 -1.274 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -14.487 7.808 -4.959 1.00 0.00 H new ATOM 0 HH TYR A 33 -12.297 8.052 -4.840 1.00 0.00 H new ATOM 533 N ARG A 34 -18.144 5.561 1.922 1.00 0.00 N ATOM 534 CA ARG A 34 -19.304 5.283 2.749 1.00 0.00 C ATOM 535 C ARG A 34 -19.610 6.491 3.624 1.00 0.00 C ATOM 536 O ARG A 34 -18.786 6.897 4.437 1.00 0.00 O ATOM 537 CB ARG A 34 -19.030 4.041 3.603 1.00 0.00 C ATOM 538 CG ARG A 34 -20.221 3.558 4.411 1.00 0.00 C ATOM 539 CD ARG A 34 -19.917 2.260 5.139 1.00 0.00 C ATOM 540 NE ARG A 34 -19.052 2.473 6.296 1.00 0.00 N ATOM 541 CZ ARG A 34 -18.729 1.525 7.173 1.00 0.00 C ATOM 542 NH1 ARG A 34 -19.134 0.273 6.985 1.00 0.00 N ATOM 543 NH2 ARG A 34 -17.987 1.830 8.231 1.00 0.00 N ATOM 0 H ARG A 34 -17.253 5.381 2.384 1.00 0.00 H new ATOM 0 HA ARG A 34 -20.173 5.088 2.120 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -18.698 3.233 2.951 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -18.208 4.259 4.285 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -20.505 4.323 5.134 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -21.075 3.413 3.749 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -20.850 1.799 5.463 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -19.439 1.562 4.452 1.00 0.00 H new ATOM 0 HE ARG A 34 -18.671 3.408 6.442 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -19.694 0.036 6.166 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -18.884 -0.450 7.659 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -17.666 2.788 8.370 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -17.738 1.106 8.905 1.00 0.00 H new ATOM 557 N ASN A 35 -20.793 7.071 3.431 1.00 0.00 N ATOM 558 CA ASN A 35 -21.204 8.302 4.123 1.00 0.00 C ATOM 559 C ASN A 35 -20.286 9.451 3.737 1.00 0.00 C ATOM 560 O ASN A 35 -20.205 10.459 4.442 1.00 0.00 O ATOM 561 CB ASN A 35 -21.185 8.166 5.655 1.00 0.00 C ATOM 562 CG ASN A 35 -21.753 6.862 6.160 1.00 0.00 C ATOM 563 OD1 ASN A 35 -20.869 5.920 6.430 1.00 0.00 O flip ATOM 564 ND2 ASN A 35 -22.963 6.712 6.326 1.00 0.00 N flip ATOM 0 H ASN A 35 -21.498 6.704 2.791 1.00 0.00 H new ATOM 0 HA ASN A 35 -22.230 8.497 3.812 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -20.158 8.264 6.006 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -21.750 8.990 6.090 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -23.606 7.471 6.102 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -23.323 5.829 6.687 1.00 0.00 H new ATOM 571 N GLY A 36 -19.587 9.292 2.624 1.00 0.00 N ATOM 572 CA GLY A 36 -18.672 10.316 2.177 1.00 0.00 C ATOM 573 C GLY A 36 -17.228 10.013 2.528 1.00 0.00 C ATOM 574 O GLY A 36 -16.315 10.583 1.932 1.00 0.00 O ATOM 0 H GLY A 36 -19.638 8.470 2.022 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -18.762 10.429 1.097 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -18.956 11.269 2.622 1.00 0.00 H new ATOM 578 N VAL A 37 -16.999 9.115 3.484 1.00 0.00 N ATOM 579 CA VAL A 37 -15.634 8.817 3.904 1.00 0.00 C ATOM 580 C VAL A 37 -15.136 7.535 3.254 1.00 0.00 C ATOM 581 O VAL A 37 -15.887 6.577 3.068 1.00 0.00 O ATOM 582 CB VAL A 37 -15.506 8.727 5.445 1.00 0.00 C ATOM 583 CG1 VAL A 37 -16.333 7.587 6.014 1.00 0.00 C ATOM 584 CG2 VAL A 37 -14.048 8.590 5.867 1.00 0.00 C ATOM 0 H VAL A 37 -17.725 8.591 3.973 1.00 0.00 H new ATOM 0 HA VAL A 37 -15.009 9.646 3.571 1.00 0.00 H new ATOM 0 HB VAL A 37 -15.898 9.658 5.854 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -16.216 7.558 7.097 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -17.383 7.741 5.767 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -15.994 6.643 5.587 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -13.988 8.529 6.954 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -13.626 7.686 5.429 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -13.486 9.457 5.521 1.00 0.00 H new ATOM 594 N ARG A 38 -13.867 7.545 2.885 1.00 0.00 N ATOM 595 CA ARG A 38 -13.246 6.405 2.237 1.00 0.00 C ATOM 596 C ARG A 38 -13.032 5.284 3.244 1.00 0.00 C ATOM 597 O ARG A 38 -12.133 5.346 4.084 1.00 0.00 O ATOM 598 CB ARG A 38 -11.924 6.821 1.600 1.00 0.00 C ATOM 599 CG ARG A 38 -11.179 5.676 0.931 1.00 0.00 C ATOM 600 CD ARG A 38 -9.945 6.173 0.199 1.00 0.00 C ATOM 601 NE ARG A 38 -8.975 6.790 1.102 1.00 0.00 N ATOM 602 CZ ARG A 38 -8.084 7.704 0.723 1.00 0.00 C ATOM 603 NH1 ARG A 38 -8.011 8.077 -0.551 1.00 0.00 N ATOM 604 NH2 ARG A 38 -7.256 8.236 1.616 1.00 0.00 N ATOM 0 H ARG A 38 -13.242 8.339 3.025 1.00 0.00 H new ATOM 0 HA ARG A 38 -13.906 6.038 1.451 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -12.116 7.599 0.861 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -11.285 7.260 2.366 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -10.888 4.941 1.682 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -11.841 5.169 0.229 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -9.474 5.339 -0.322 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -10.242 6.896 -0.560 1.00 0.00 H new ATOM 0 HE ARG A 38 -8.981 6.503 2.081 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -8.638 7.663 -1.240 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -7.328 8.777 -0.839 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -7.303 7.944 2.592 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -6.574 8.936 1.325 1.00 0.00 H new ATOM 618 N VAL A 39 -13.875 4.275 3.157 1.00 0.00 N ATOM 619 CA VAL A 39 -13.865 3.180 4.103 1.00 0.00 C ATOM 620 C VAL A 39 -13.283 1.928 3.464 1.00 0.00 C ATOM 621 O VAL A 39 -13.680 1.525 2.369 1.00 0.00 O ATOM 622 CB VAL A 39 -15.294 2.917 4.636 1.00 0.00 C ATOM 623 CG1 VAL A 39 -16.177 2.338 3.555 1.00 0.00 C ATOM 624 CG2 VAL A 39 -15.291 2.017 5.855 1.00 0.00 C ATOM 0 H VAL A 39 -14.585 4.192 2.429 1.00 0.00 H new ATOM 0 HA VAL A 39 -13.231 3.453 4.947 1.00 0.00 H new ATOM 0 HB VAL A 39 -15.701 3.881 4.941 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -17.175 2.163 3.956 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -16.238 3.038 2.722 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -15.755 1.395 3.207 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -16.315 1.860 6.194 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -14.843 1.057 5.598 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -14.713 2.485 6.652 1.00 0.00 H new ATOM 634 N CYS A 40 -12.309 1.343 4.130 1.00 0.00 N ATOM 635 CA CYS A 40 -11.693 0.126 3.654 1.00 0.00 C ATOM 636 C CYS A 40 -11.955 -1.004 4.628 1.00 0.00 C ATOM 637 O CYS A 40 -11.588 -0.931 5.802 1.00 0.00 O ATOM 638 CB CYS A 40 -10.197 0.332 3.443 1.00 0.00 C ATOM 639 SG CYS A 40 -9.332 1.044 4.862 1.00 0.00 S ATOM 0 H CYS A 40 -11.926 1.695 5.008 1.00 0.00 H new ATOM 0 HA CYS A 40 -12.133 -0.141 2.693 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -9.741 -0.628 3.200 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -10.050 0.982 2.580 1.00 0.00 H new ATOM 0 HG CYS A 40 -9.844 0.576 5.962 1.00 0.00 H new ATOM 645 N HIS A 41 -12.608 -2.040 4.141 1.00 0.00 N ATOM 646 CA HIS A 41 -12.976 -3.164 4.988 1.00 0.00 C ATOM 647 C HIS A 41 -12.388 -4.463 4.476 1.00 0.00 C ATOM 648 O HIS A 41 -11.872 -4.532 3.357 1.00 0.00 O ATOM 649 CB HIS A 41 -14.496 -3.302 5.139 1.00 0.00 C ATOM 650 CG HIS A 41 -15.250 -3.547 3.867 1.00 0.00 C ATOM 651 ND1 HIS A 41 -15.659 -4.802 3.470 1.00 0.00 N ATOM 652 CD2 HIS A 41 -15.703 -2.690 2.921 1.00 0.00 C ATOM 653 CE1 HIS A 41 -16.329 -4.709 2.338 1.00 0.00 C ATOM 654 NE2 HIS A 41 -16.370 -3.439 1.985 1.00 0.00 N ATOM 0 H HIS A 41 -12.895 -2.130 3.166 1.00 0.00 H new ATOM 0 HA HIS A 41 -12.557 -2.955 5.972 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -14.703 -4.122 5.827 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -14.882 -2.393 5.601 1.00 0.00 H new ATOM 0 HD1 HIS A 41 -15.472 -5.669 3.974 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -15.565 -1.619 2.906 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -16.769 -5.532 1.794 1.00 0.00 H new ATOM 663 N ARG A 42 -12.459 -5.477 5.323 1.00 0.00 N ATOM 664 CA ARG A 42 -11.979 -6.810 4.998 1.00 0.00 C ATOM 665 C ARG A 42 -12.788 -7.416 3.856 1.00 0.00 C ATOM 666 O ARG A 42 -13.885 -6.957 3.536 1.00 0.00 O ATOM 667 CB ARG A 42 -12.058 -7.699 6.238 1.00 0.00 C ATOM 668 CG ARG A 42 -11.094 -7.288 7.340 1.00 0.00 C ATOM 669 CD ARG A 42 -11.419 -7.976 8.654 1.00 0.00 C ATOM 670 NE ARG A 42 -12.721 -7.562 9.176 1.00 0.00 N ATOM 671 CZ ARG A 42 -13.123 -7.761 10.432 1.00 0.00 C ATOM 672 NH1 ARG A 42 -12.319 -8.357 11.307 1.00 0.00 N ATOM 673 NH2 ARG A 42 -14.327 -7.351 10.813 1.00 0.00 N ATOM 0 H ARG A 42 -12.853 -5.398 6.260 1.00 0.00 H new ATOM 0 HA ARG A 42 -10.941 -6.739 4.672 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -13.075 -7.675 6.628 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -11.851 -8.730 5.950 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -10.075 -7.534 7.043 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -11.135 -6.207 7.475 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -11.412 -9.056 8.510 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -10.644 -7.747 9.386 1.00 0.00 H new ATOM 0 HE ARG A 42 -13.363 -7.091 8.538 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -11.390 -8.664 11.019 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -12.631 -8.507 12.266 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -14.942 -6.885 10.146 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -14.637 -7.502 11.773 1.00 0.00 H new ATOM 687 N ARG A 43 -12.235 -8.443 3.245 1.00 0.00 N ATOM 688 CA ARG A 43 -12.824 -9.048 2.068 1.00 0.00 C ATOM 689 C ARG A 43 -13.573 -10.317 2.410 1.00 0.00 C ATOM 690 O ARG A 43 -13.338 -10.938 3.448 1.00 0.00 O ATOM 691 CB ARG A 43 -11.732 -9.384 1.066 1.00 0.00 C ATOM 692 CG ARG A 43 -10.980 -8.178 0.555 1.00 0.00 C ATOM 693 CD ARG A 43 -9.679 -8.597 -0.093 1.00 0.00 C ATOM 694 NE ARG A 43 -8.730 -9.121 0.889 1.00 0.00 N ATOM 695 CZ ARG A 43 -7.727 -9.945 0.598 1.00 0.00 C ATOM 696 NH1 ARG A 43 -7.549 -10.372 -0.646 1.00 0.00 N ATOM 697 NH2 ARG A 43 -6.902 -10.348 1.554 1.00 0.00 N ATOM 0 H ARG A 43 -11.366 -8.882 3.549 1.00 0.00 H new ATOM 0 HA ARG A 43 -13.527 -8.331 1.645 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -11.025 -10.071 1.531 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -12.177 -9.908 0.220 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -11.594 -7.638 -0.166 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -10.778 -7.493 1.378 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -9.877 -9.357 -0.849 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -9.237 -7.743 -0.607 1.00 0.00 H new ATOM 0 HE ARG A 43 -8.845 -8.836 1.862 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -8.183 -10.068 -1.385 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -6.778 -11.004 -0.863 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -7.036 -10.026 2.513 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -6.133 -10.980 1.331 1.00 0.00 H new ATOM 711 N ALA A 44 -14.474 -10.692 1.526 1.00 0.00 N ATOM 712 CA ALA A 44 -15.118 -11.989 1.585 1.00 0.00 C ATOM 713 C ALA A 44 -14.549 -12.878 0.487 1.00 0.00 C ATOM 714 O ALA A 44 -15.194 -13.820 0.026 1.00 0.00 O ATOM 715 CB ALA A 44 -16.625 -11.845 1.438 1.00 0.00 C ATOM 0 H ALA A 44 -14.781 -10.108 0.748 1.00 0.00 H new ATOM 0 HA ALA A 44 -14.923 -12.447 2.554 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -17.091 -12.829 1.485 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -17.011 -11.222 2.245 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -16.854 -11.380 0.479 1.00 0.00 H new ATOM 721 N ASN A 45 -13.333 -12.552 0.062 1.00 0.00 N ATOM 722 CA ASN A 45 -12.671 -13.271 -1.019 1.00 0.00 C ATOM 723 C ASN A 45 -11.734 -14.328 -0.455 1.00 0.00 C ATOM 724 O ASN A 45 -10.501 -14.142 -0.542 1.00 0.00 O ATOM 725 CB ASN A 45 -11.878 -12.302 -1.902 1.00 0.00 C ATOM 726 CG ASN A 45 -12.739 -11.215 -2.516 1.00 0.00 C ATOM 727 OD1 ASN A 45 -12.941 -10.159 -1.921 1.00 0.00 O ATOM 728 ND2 ASN A 45 -13.236 -11.457 -3.719 1.00 0.00 N ATOM 729 OXT ASN A 45 -12.230 -15.328 0.101 1.00 0.00 O ATOM 0 H ASN A 45 -12.783 -11.788 0.454 1.00 0.00 H new ATOM 0 HA ASN A 45 -13.437 -13.757 -1.624 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -11.090 -11.840 -1.307 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -11.389 -12.863 -2.698 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -13.810 -10.754 -4.185 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -13.045 -12.347 -4.180 1.00 0.00 H new TER 736 ASN A 45