USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 344 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 37 HIS : no HE2:sc= -0.845 K(o=-0.38,f=-3.9!) USER MOD Set 1.2: A 44 TYR OH : rot 124:sc= 0.463 USER MOD Set 2.1: A 21 LYS NZ :NH3+ 177:sc= 1.18 (180deg=-0.0136) USER MOD Set 2.2: A 31 THR OG1 : rot -179:sc= 0.934 USER MOD Set 3.1: A 16 ASN : amide:sc= -0.774 K(o=-0.77,f=-2.1!) USER MOD Set 3.2: A 18 THR OG1 : rot 90:sc= 0.00599 USER MOD Single : A 1 ARG N :NH3+ 157:sc= 2.11 (180deg=0.718) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 176:sc= 1.21 (180deg=1.14) USER MOD Single : A 5 THR OG1 : rot 79:sc= -1.45 USER MOD Single : A 7 SER OG : rot -94:sc= 2 USER MOD Single : A 9 LYS NZ :NH3+ -168:sc= -1.66 (180deg=-1.91) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.975 K(o=0.98,f=-5.2!) USER MOD Single : A 19 ASN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 22 ASN : amide:sc= 0.29 K(o=0.29,f=-4.7!) USER MOD Single : A 26 THR OG1 : rot 88:sc= 1.27 USER MOD Single : A 33 SER OG : rot 12:sc= 0.774 USER MOD Single : A 42 LYS NZ :NH3+ -120:sc= 1.26 (180deg=-0.111) USER MOD Single : A 46 TYR OH : rot 180:sc= -0.391 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 15.020 -6.254 4.275 1.00 0.00 N ATOM 2 CA ARG A 1 13.637 -6.440 4.726 1.00 0.00 C ATOM 3 C ARG A 1 12.657 -5.678 3.855 1.00 0.00 C ATOM 4 O ARG A 1 13.014 -4.697 3.207 1.00 0.00 O ATOM 5 CB ARG A 1 13.461 -6.030 6.187 1.00 0.00 C ATOM 6 CG ARG A 1 14.043 -6.986 7.205 1.00 0.00 C ATOM 7 CD ARG A 1 14.032 -6.358 8.589 1.00 0.00 C ATOM 8 NE ARG A 1 14.389 -7.336 9.650 1.00 0.00 N ATOM 9 CZ ARG A 1 15.531 -7.328 10.376 1.00 0.00 C ATOM 10 NH1 ARG A 1 16.520 -6.502 10.067 1.00 0.00 N ATOM 11 NH2 ARG A 1 15.687 -8.194 11.389 1.00 0.00 N ATOM 0 H1 ARG A 1 15.671 -6.438 5.065 1.00 0.00 H new ATOM 0 H2 ARG A 1 15.224 -6.914 3.498 1.00 0.00 H new ATOM 0 H3 ARG A 1 15.148 -5.277 3.942 1.00 0.00 H new ATOM 0 HA ARG A 1 13.422 -7.505 4.638 1.00 0.00 H new ATOM 0 HB2 ARG A 1 13.919 -5.051 6.330 1.00 0.00 H new ATOM 0 HB3 ARG A 1 12.396 -5.916 6.389 1.00 0.00 H new ATOM 0 HG2 ARG A 1 13.468 -7.912 7.214 1.00 0.00 H new ATOM 0 HG3 ARG A 1 15.064 -7.248 6.926 1.00 0.00 H new ATOM 0 HD2 ARG A 1 14.734 -5.524 8.614 1.00 0.00 H new ATOM 0 HD3 ARG A 1 13.043 -5.948 8.793 1.00 0.00 H new ATOM 0 HE ARG A 1 13.716 -8.076 9.848 1.00 0.00 H new ATOM 0 HH11 ARG A 1 16.424 -5.865 9.276 1.00 0.00 H new ATOM 0 HH12 ARG A 1 17.377 -6.503 10.620 1.00 0.00 H new ATOM 0 HH21 ARG A 1 14.945 -8.858 11.611 1.00 0.00 H new ATOM 0 HH22 ARG A 1 16.547 -8.189 11.937 1.00 0.00 H new ATOM 27 N MET A 2 11.427 -6.150 3.844 1.00 0.00 N ATOM 28 CA MET A 2 10.337 -5.513 3.145 1.00 0.00 C ATOM 29 C MET A 2 9.386 -4.988 4.159 1.00 0.00 C ATOM 30 O MET A 2 8.656 -5.736 4.794 1.00 0.00 O ATOM 31 CB MET A 2 9.635 -6.487 2.203 1.00 0.00 C ATOM 32 CG MET A 2 10.468 -6.870 1.003 1.00 0.00 C ATOM 33 SD MET A 2 9.676 -8.113 -0.029 1.00 0.00 S ATOM 34 CE MET A 2 10.891 -8.304 -1.333 1.00 0.00 C ATOM 0 H MET A 2 11.155 -7.004 4.331 1.00 0.00 H new ATOM 0 HA MET A 2 10.723 -4.700 2.530 1.00 0.00 H new ATOM 0 HB2 MET A 2 9.372 -7.389 2.756 1.00 0.00 H new ATOM 0 HB3 MET A 2 8.702 -6.040 1.860 1.00 0.00 H new ATOM 0 HG2 MET A 2 10.666 -5.980 0.405 1.00 0.00 H new ATOM 0 HG3 MET A 2 11.433 -7.247 1.342 1.00 0.00 H new ATOM 0 HE1 MET A 2 10.540 -9.045 -2.052 1.00 0.00 H new ATOM 0 HE2 MET A 2 11.036 -7.349 -1.838 1.00 0.00 H new ATOM 0 HE3 MET A 2 11.837 -8.635 -0.904 1.00 0.00 H new ATOM 44 N CYS A 3 9.474 -3.732 4.374 1.00 0.00 N ATOM 45 CA CYS A 3 8.642 -3.056 5.315 1.00 0.00 C ATOM 46 C CYS A 3 7.295 -2.746 4.711 1.00 0.00 C ATOM 47 O CYS A 3 7.191 -1.934 3.783 1.00 0.00 O ATOM 48 CB CYS A 3 9.330 -1.795 5.817 1.00 0.00 C ATOM 49 SG CYS A 3 10.617 -2.076 7.092 1.00 0.00 S ATOM 0 H CYS A 3 10.138 -3.124 3.895 1.00 0.00 H new ATOM 0 HA CYS A 3 8.475 -3.712 6.170 1.00 0.00 H new ATOM 0 HB2 CYS A 3 9.785 -1.284 4.968 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.574 -1.124 6.226 1.00 0.00 H new ATOM 54 N LYS A 4 6.279 -3.410 5.222 1.00 0.00 N ATOM 55 CA LYS A 4 4.938 -3.251 4.741 1.00 0.00 C ATOM 56 C LYS A 4 4.223 -2.189 5.588 1.00 0.00 C ATOM 57 O LYS A 4 3.966 -2.388 6.766 1.00 0.00 O ATOM 58 CB LYS A 4 4.205 -4.609 4.798 1.00 0.00 C ATOM 59 CG LYS A 4 2.887 -4.622 4.051 1.00 0.00 C ATOM 60 CD LYS A 4 2.219 -6.000 4.015 1.00 0.00 C ATOM 61 CE LYS A 4 1.733 -6.478 5.374 1.00 0.00 C ATOM 62 NZ LYS A 4 1.086 -7.814 5.283 1.00 0.00 N ATOM 0 H LYS A 4 6.370 -4.078 5.988 1.00 0.00 H new ATOM 0 HA LYS A 4 4.944 -2.916 3.704 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.855 -5.380 4.384 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.024 -4.871 5.841 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.207 -3.909 4.518 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.054 -4.281 3.029 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.374 -5.967 3.328 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.926 -6.727 3.615 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.574 -6.526 6.066 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.025 -5.757 5.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.827 -8.140 6.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.230 -7.746 4.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.748 -8.492 4.853 1.00 0.00 H new ATOM 76 N THR A 5 3.954 -1.073 4.978 1.00 0.00 N ATOM 77 CA THR A 5 3.339 0.071 5.606 1.00 0.00 C ATOM 78 C THR A 5 1.895 0.241 5.086 1.00 0.00 C ATOM 79 O THR A 5 1.679 0.154 3.909 1.00 0.00 O ATOM 80 CB THR A 5 4.175 1.303 5.214 1.00 0.00 C ATOM 81 OG1 THR A 5 5.534 1.120 5.654 1.00 0.00 O ATOM 82 CG2 THR A 5 3.612 2.589 5.774 1.00 0.00 C ATOM 0 H THR A 5 4.163 -0.923 3.991 1.00 0.00 H new ATOM 0 HA THR A 5 3.303 -0.053 6.688 1.00 0.00 H new ATOM 0 HB THR A 5 4.142 1.392 4.128 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.003 0.529 5.029 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.240 3.425 5.467 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.600 2.738 5.397 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.589 2.533 6.862 1.00 0.00 H new ATOM 90 N PRO A 6 0.902 0.455 5.954 1.00 0.00 N ATOM 91 CA PRO A 6 -0.480 0.652 5.513 1.00 0.00 C ATOM 92 C PRO A 6 -0.687 2.019 4.857 1.00 0.00 C ATOM 93 O PRO A 6 -0.505 3.049 5.502 1.00 0.00 O ATOM 94 CB PRO A 6 -1.310 0.554 6.804 1.00 0.00 C ATOM 95 CG PRO A 6 -0.349 0.188 7.896 1.00 0.00 C ATOM 96 CD PRO A 6 1.029 0.533 7.409 1.00 0.00 C ATOM 0 HA PRO A 6 -0.765 -0.083 4.760 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.803 1.501 7.022 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.093 -0.198 6.707 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -0.581 0.733 8.811 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -0.419 -0.874 8.130 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.333 1.528 7.733 1.00 0.00 H new ATOM 0 HD3 PRO A 6 1.775 -0.166 7.786 1.00 0.00 H new ATOM 104 N SER A 7 -1.052 2.000 3.589 1.00 0.00 N ATOM 105 CA SER A 7 -1.306 3.200 2.802 1.00 0.00 C ATOM 106 C SER A 7 -2.470 3.995 3.407 1.00 0.00 C ATOM 107 O SER A 7 -3.446 3.387 3.955 1.00 0.00 O ATOM 108 CB SER A 7 -1.674 2.743 1.419 1.00 0.00 C ATOM 109 OG SER A 7 -0.894 1.619 1.088 1.00 0.00 O ATOM 0 H SER A 7 -1.184 1.136 3.064 1.00 0.00 H new ATOM 0 HA SER A 7 -0.428 3.845 2.787 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.734 2.493 1.374 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.505 3.544 0.700 1.00 0.00 H new ATOM 0 HG SER A 7 -0.093 1.908 0.602 1.00 0.00 H new ATOM 115 N GLY A 8 -2.410 5.301 3.297 1.00 0.00 N ATOM 116 CA GLY A 8 -3.399 6.131 3.924 1.00 0.00 C ATOM 117 C GLY A 8 -4.322 6.829 2.952 1.00 0.00 C ATOM 118 O GLY A 8 -5.468 7.133 3.299 1.00 0.00 O ATOM 0 H GLY A 8 -1.689 5.805 2.781 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.996 5.519 4.600 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.895 6.881 4.533 1.00 0.00 H new ATOM 122 N LYS A 9 -3.882 7.043 1.722 1.00 0.00 N ATOM 123 CA LYS A 9 -4.696 7.811 0.797 1.00 0.00 C ATOM 124 C LYS A 9 -5.326 6.919 -0.208 1.00 0.00 C ATOM 125 O LYS A 9 -6.073 7.347 -1.086 1.00 0.00 O ATOM 126 CB LYS A 9 -3.907 8.977 0.205 1.00 0.00 C ATOM 127 CG LYS A 9 -2.552 8.609 -0.273 1.00 0.00 C ATOM 128 CD LYS A 9 -2.589 8.072 -1.644 1.00 0.00 C ATOM 129 CE LYS A 9 -2.130 9.074 -2.661 1.00 0.00 C ATOM 130 NZ LYS A 9 -0.697 9.426 -2.441 1.00 0.00 N ATOM 0 H LYS A 9 -2.994 6.707 1.350 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.521 8.274 1.338 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.472 9.399 -0.626 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.815 9.759 0.958 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.904 9.485 -0.242 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -2.118 7.867 0.397 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.958 7.185 -1.701 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -3.605 7.757 -1.881 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.261 8.668 -3.664 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.745 9.972 -2.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.452 10.259 -3.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.543 9.640 -1.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -0.096 8.625 -2.721 1.00 0.00 H new ATOM 193 N TYR A 13 -10.587 -0.600 -3.323 1.00 0.00 N ATOM 194 CA TYR A 13 -10.174 -1.988 -3.328 1.00 0.00 C ATOM 195 C TYR A 13 -8.811 -2.179 -3.942 1.00 0.00 C ATOM 196 O TYR A 13 -8.561 -1.759 -5.072 1.00 0.00 O ATOM 197 CB TYR A 13 -11.177 -2.845 -4.090 1.00 0.00 C ATOM 198 CG TYR A 13 -12.228 -3.479 -3.236 1.00 0.00 C ATOM 199 CD1 TYR A 13 -13.426 -2.842 -2.952 1.00 0.00 C ATOM 200 CD2 TYR A 13 -12.011 -4.736 -2.716 1.00 0.00 C ATOM 201 CE1 TYR A 13 -14.382 -3.456 -2.163 1.00 0.00 C ATOM 202 CE2 TYR A 13 -12.943 -5.357 -1.935 1.00 0.00 C ATOM 203 CZ TYR A 13 -14.135 -4.717 -1.656 1.00 0.00 C ATOM 204 OH TYR A 13 -15.078 -5.332 -0.871 1.00 0.00 O ATOM 0 HA TYR A 13 -10.129 -2.299 -2.284 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.664 -2.227 -4.844 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.637 -3.629 -4.620 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -13.615 -1.856 -3.351 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.082 -5.242 -2.931 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -15.313 -2.954 -1.945 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -12.749 -6.342 -1.538 1.00 0.00 H new ATOM 0 HH TYR A 13 -14.750 -6.214 -0.596 1.00 0.00 H new ATOM 214 N CYS A 14 -7.939 -2.847 -3.229 1.00 0.00 N ATOM 215 CA CYS A 14 -6.642 -3.150 -3.759 1.00 0.00 C ATOM 216 C CYS A 14 -6.697 -4.501 -4.471 1.00 0.00 C ATOM 217 O CYS A 14 -6.216 -5.516 -3.974 1.00 0.00 O ATOM 218 CB CYS A 14 -5.561 -3.145 -2.670 1.00 0.00 C ATOM 219 SG CYS A 14 -3.856 -2.946 -3.293 1.00 0.00 S ATOM 0 H CYS A 14 -8.107 -3.189 -2.283 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.368 -2.372 -4.472 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -5.774 -2.338 -1.969 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.623 -4.078 -2.111 1.00 0.00 H new ATOM 224 N VAL A 15 -7.473 -4.538 -5.523 1.00 0.00 N ATOM 225 CA VAL A 15 -7.518 -5.678 -6.420 1.00 0.00 C ATOM 226 C VAL A 15 -6.243 -5.748 -7.265 1.00 0.00 C ATOM 227 O VAL A 15 -5.703 -6.822 -7.503 1.00 0.00 O ATOM 228 CB VAL A 15 -8.785 -5.676 -7.346 1.00 0.00 C ATOM 229 CG1 VAL A 15 -10.047 -5.909 -6.535 1.00 0.00 C ATOM 230 CG2 VAL A 15 -8.910 -4.368 -8.131 1.00 0.00 C ATOM 0 H VAL A 15 -8.098 -3.777 -5.789 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.586 -6.566 -5.792 1.00 0.00 H new ATOM 0 HB VAL A 15 -8.662 -6.492 -8.059 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -10.912 -5.903 -7.198 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -9.983 -6.873 -6.031 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -10.154 -5.118 -5.793 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -9.799 -4.405 -8.760 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -8.992 -3.533 -7.436 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -8.028 -4.234 -8.757 1.00 0.00 H new ATOM 240 N ASN A 16 -5.747 -4.589 -7.639 1.00 0.00 N ATOM 241 CA ASN A 16 -4.580 -4.474 -8.487 1.00 0.00 C ATOM 242 C ASN A 16 -3.419 -3.895 -7.707 1.00 0.00 C ATOM 243 O ASN A 16 -3.503 -2.774 -7.186 1.00 0.00 O ATOM 244 CB ASN A 16 -4.909 -3.602 -9.718 1.00 0.00 C ATOM 245 CG ASN A 16 -3.705 -3.288 -10.603 1.00 0.00 C ATOM 246 OD1 ASN A 16 -2.736 -4.039 -10.668 1.00 0.00 O ATOM 247 ND2 ASN A 16 -3.765 -2.175 -11.299 1.00 0.00 N ATOM 0 H ASN A 16 -6.145 -3.692 -7.361 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.291 -5.466 -8.834 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.664 -4.110 -10.318 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.350 -2.665 -9.378 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -2.993 -1.916 -11.914 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -4.583 -1.571 -11.225 1.00 0.00 H new ATOM 254 N ASN A 17 -2.333 -4.648 -7.650 1.00 0.00 N ATOM 255 CA ASN A 17 -1.131 -4.245 -6.910 1.00 0.00 C ATOM 256 C ASN A 17 -0.499 -3.009 -7.512 1.00 0.00 C ATOM 257 O ASN A 17 0.069 -2.201 -6.806 1.00 0.00 O ATOM 258 CB ASN A 17 -0.083 -5.374 -6.828 1.00 0.00 C ATOM 259 CG ASN A 17 -0.551 -6.591 -6.044 1.00 0.00 C ATOM 260 OD1 ASN A 17 -0.439 -6.636 -4.829 1.00 0.00 O ATOM 261 ND2 ASN A 17 -1.023 -7.608 -6.735 1.00 0.00 N ATOM 0 H ASN A 17 -2.252 -5.554 -8.111 1.00 0.00 H new ATOM 0 HA ASN A 17 -1.463 -4.019 -5.897 1.00 0.00 H new ATOM 0 HB2 ASN A 17 0.182 -5.685 -7.839 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.824 -4.983 -6.366 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -1.307 -8.463 -6.256 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -1.105 -7.541 -7.749 1.00 0.00 H new ATOM 268 N THR A 18 -0.632 -2.853 -8.812 1.00 0.00 N ATOM 269 CA THR A 18 -0.096 -1.709 -9.519 1.00 0.00 C ATOM 270 C THR A 18 -0.852 -0.405 -9.105 1.00 0.00 C ATOM 271 O THR A 18 -0.296 0.687 -9.162 1.00 0.00 O ATOM 272 CB THR A 18 -0.228 -1.953 -11.030 1.00 0.00 C ATOM 273 OG1 THR A 18 0.281 -3.268 -11.307 1.00 0.00 O ATOM 274 CG2 THR A 18 0.579 -0.933 -11.828 1.00 0.00 C ATOM 0 H THR A 18 -1.118 -3.520 -9.412 1.00 0.00 H new ATOM 0 HA THR A 18 0.955 -1.581 -9.261 1.00 0.00 H new ATOM 0 HB THR A 18 -1.275 -1.858 -11.319 1.00 0.00 H new ATOM 0 HG1 THR A 18 -0.446 -3.921 -11.239 1.00 0.00 H new ATOM 0 HG21 THR A 18 0.465 -1.132 -12.894 1.00 0.00 H new ATOM 0 HG22 THR A 18 0.217 0.071 -11.606 1.00 0.00 H new ATOM 0 HG23 THR A 18 1.632 -1.008 -11.555 1.00 0.00 H new ATOM 282 N ASN A 19 -2.100 -0.546 -8.629 1.00 0.00 N ATOM 283 CA ASN A 19 -2.891 0.605 -8.187 1.00 0.00 C ATOM 284 C ASN A 19 -2.324 1.057 -6.871 1.00 0.00 C ATOM 285 O ASN A 19 -2.003 2.227 -6.684 1.00 0.00 O ATOM 286 CB ASN A 19 -4.370 0.222 -7.996 1.00 0.00 C ATOM 287 CG ASN A 19 -5.250 1.408 -7.629 1.00 0.00 C ATOM 288 OD1 ASN A 19 -4.992 2.527 -8.028 1.00 0.00 O ATOM 289 ND2 ASN A 19 -6.294 1.166 -6.861 1.00 0.00 N ATOM 0 H ASN A 19 -2.578 -1.443 -8.542 1.00 0.00 H new ATOM 0 HA ASN A 19 -2.844 1.394 -8.938 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -4.744 -0.230 -8.915 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -4.445 -0.535 -7.215 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -6.912 1.929 -6.585 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -6.484 0.216 -6.543 1.00 0.00 H new ATOM 296 N CYS A 20 -2.128 0.071 -5.991 1.00 0.00 N ATOM 297 CA CYS A 20 -1.532 0.263 -4.666 1.00 0.00 C ATOM 298 C CYS A 20 -0.211 0.899 -4.844 1.00 0.00 C ATOM 299 O CYS A 20 0.153 1.848 -4.160 1.00 0.00 O ATOM 300 CB CYS A 20 -1.243 -1.089 -4.051 1.00 0.00 C ATOM 301 SG CYS A 20 -0.848 -1.061 -2.293 1.00 0.00 S ATOM 0 H CYS A 20 -2.383 -0.898 -6.182 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.209 0.855 -4.050 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.110 -1.732 -4.202 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.410 -1.544 -4.587 1.00 0.00 H new ATOM 306 N LYS A 21 0.489 0.356 -5.816 1.00 0.00 N ATOM 307 CA LYS A 21 1.795 0.716 -6.136 1.00 0.00 C ATOM 308 C LYS A 21 1.855 2.202 -6.383 1.00 0.00 C ATOM 309 O LYS A 21 2.582 2.892 -5.727 1.00 0.00 O ATOM 310 CB LYS A 21 2.202 0.005 -7.392 1.00 0.00 C ATOM 311 CG LYS A 21 3.598 -0.508 -7.467 1.00 0.00 C ATOM 312 CD LYS A 21 3.735 -1.280 -8.762 1.00 0.00 C ATOM 313 CE LYS A 21 5.134 -1.750 -9.000 1.00 0.00 C ATOM 314 NZ LYS A 21 5.604 -2.719 -7.971 1.00 0.00 N ATOM 0 H LYS A 21 0.118 -0.381 -6.415 1.00 0.00 H new ATOM 0 HA LYS A 21 2.461 0.447 -5.316 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.525 -0.837 -7.537 1.00 0.00 H new ATOM 0 HB3 LYS A 21 2.048 0.685 -8.229 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.311 0.316 -7.436 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.816 -1.150 -6.614 1.00 0.00 H new ATOM 0 HD2 LYS A 21 3.064 -2.139 -8.742 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.420 -0.649 -9.593 1.00 0.00 H new ATOM 0 HE2 LYS A 21 5.193 -2.216 -9.984 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.803 -0.890 -9.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.560 -3.048 -8.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.625 -2.255 -7.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.956 -3.532 -7.938 1.00 0.00 H new ATOM 328 N ASN A 22 1.012 2.675 -7.301 1.00 0.00 N ATOM 329 CA ASN A 22 0.995 4.084 -7.703 1.00 0.00 C ATOM 330 C ASN A 22 0.644 4.962 -6.543 1.00 0.00 C ATOM 331 O ASN A 22 1.283 5.995 -6.317 1.00 0.00 O ATOM 332 CB ASN A 22 0.024 4.338 -8.863 1.00 0.00 C ATOM 333 CG ASN A 22 0.439 3.643 -10.146 1.00 0.00 C ATOM 334 OD1 ASN A 22 1.631 3.413 -10.391 1.00 0.00 O ATOM 335 ND2 ASN A 22 -0.521 3.316 -10.977 1.00 0.00 N ATOM 0 H ASN A 22 0.325 2.097 -7.785 1.00 0.00 H new ATOM 0 HA ASN A 22 2.000 4.330 -8.047 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -0.971 3.998 -8.578 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -0.045 5.411 -9.043 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -0.297 2.856 -11.859 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.492 3.521 -10.741 1.00 0.00 H new ATOM 342 N VAL A 23 -0.337 4.531 -5.789 1.00 0.00 N ATOM 343 CA VAL A 23 -0.785 5.229 -4.607 1.00 0.00 C ATOM 344 C VAL A 23 0.368 5.420 -3.623 1.00 0.00 C ATOM 345 O VAL A 23 0.670 6.570 -3.228 1.00 0.00 O ATOM 346 CB VAL A 23 -1.962 4.474 -3.951 1.00 0.00 C ATOM 347 CG1 VAL A 23 -2.315 5.078 -2.614 1.00 0.00 C ATOM 348 CG2 VAL A 23 -3.161 4.538 -4.880 1.00 0.00 C ATOM 0 H VAL A 23 -0.855 3.673 -5.981 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.139 6.218 -4.899 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.671 3.437 -3.783 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -3.147 4.527 -2.174 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.452 5.023 -1.951 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -2.602 6.121 -2.750 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -4.000 4.008 -4.428 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -3.437 5.579 -5.047 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -2.908 4.073 -5.833 1.00 0.00 H new ATOM 358 N CYS A 24 1.032 4.327 -3.307 1.00 0.00 N ATOM 359 CA CYS A 24 2.188 4.300 -2.428 1.00 0.00 C ATOM 360 C CYS A 24 3.354 5.092 -3.002 1.00 0.00 C ATOM 361 O CYS A 24 4.051 5.801 -2.287 1.00 0.00 O ATOM 362 CB CYS A 24 2.584 2.853 -2.154 1.00 0.00 C ATOM 363 SG CYS A 24 1.401 1.983 -1.117 1.00 0.00 S ATOM 0 H CYS A 24 0.777 3.406 -3.664 1.00 0.00 H new ATOM 0 HA CYS A 24 1.919 4.780 -1.487 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.685 2.324 -3.102 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.562 2.835 -1.673 1.00 0.00 H new ATOM 368 N ARG A 25 3.537 5.015 -4.303 1.00 0.00 N ATOM 369 CA ARG A 25 4.586 5.768 -4.974 1.00 0.00 C ATOM 370 C ARG A 25 4.311 7.268 -4.864 1.00 0.00 C ATOM 371 O ARG A 25 5.221 8.070 -4.810 1.00 0.00 O ATOM 372 CB ARG A 25 4.734 5.300 -6.425 1.00 0.00 C ATOM 373 CG ARG A 25 5.209 3.850 -6.504 1.00 0.00 C ATOM 374 CD ARG A 25 4.972 3.234 -7.869 1.00 0.00 C ATOM 375 NE ARG A 25 5.882 3.738 -8.877 1.00 0.00 N ATOM 376 CZ ARG A 25 5.587 3.977 -10.172 1.00 0.00 C ATOM 377 NH1 ARG A 25 4.338 3.822 -10.632 1.00 0.00 N ATOM 378 NH2 ARG A 25 6.552 4.386 -11.004 1.00 0.00 N ATOM 0 H ARG A 25 2.971 4.436 -4.924 1.00 0.00 H new ATOM 0 HA ARG A 25 5.541 5.580 -4.482 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.778 5.398 -6.939 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.443 5.944 -6.945 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.273 3.806 -6.269 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.691 3.260 -5.748 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.079 2.152 -7.798 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.946 3.433 -8.180 1.00 0.00 H new ATOM 0 HE ARG A 25 6.838 3.931 -8.579 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.596 3.520 -10.001 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.129 4.006 -11.613 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.503 4.515 -10.658 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.337 4.569 -11.984 1.00 0.00 H new ATOM 392 N THR A 26 3.035 7.617 -4.777 1.00 0.00 N ATOM 393 CA THR A 26 2.627 8.994 -4.591 1.00 0.00 C ATOM 394 C THR A 26 2.626 9.376 -3.060 1.00 0.00 C ATOM 395 O THR A 26 2.470 10.535 -2.700 1.00 0.00 O ATOM 396 CB THR A 26 1.217 9.226 -5.206 1.00 0.00 C ATOM 397 OG1 THR A 26 1.161 8.661 -6.515 1.00 0.00 O ATOM 398 CG2 THR A 26 0.895 10.715 -5.324 1.00 0.00 C ATOM 0 H THR A 26 2.261 6.955 -4.833 1.00 0.00 H new ATOM 0 HA THR A 26 3.344 9.636 -5.103 1.00 0.00 H new ATOM 0 HB THR A 26 0.492 8.752 -4.544 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.888 7.722 -6.454 1.00 0.00 H new ATOM 0 HG21 THR A 26 -0.097 10.839 -5.757 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.919 11.172 -4.335 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.634 11.197 -5.964 1.00 0.00 H new ATOM 406 N GLU A 27 2.686 8.374 -2.173 1.00 0.00 N ATOM 407 CA GLU A 27 2.819 8.628 -0.725 1.00 0.00 C ATOM 408 C GLU A 27 4.291 8.768 -0.338 1.00 0.00 C ATOM 409 O GLU A 27 4.624 9.421 0.638 1.00 0.00 O ATOM 410 CB GLU A 27 2.126 7.524 0.103 1.00 0.00 C ATOM 411 CG GLU A 27 0.642 7.474 -0.151 1.00 0.00 C ATOM 412 CD GLU A 27 -0.122 6.363 0.553 1.00 0.00 C ATOM 413 OE1 GLU A 27 -0.100 5.254 0.064 1.00 0.00 O ATOM 414 OE2 GLU A 27 -0.856 6.651 1.528 1.00 0.00 O ATOM 0 H GLU A 27 2.645 7.387 -2.426 1.00 0.00 H new ATOM 0 HA GLU A 27 2.317 9.569 -0.498 1.00 0.00 H new ATOM 0 HB2 GLU A 27 2.568 6.558 -0.140 1.00 0.00 H new ATOM 0 HB3 GLU A 27 2.306 7.699 1.164 1.00 0.00 H new ATOM 0 HG2 GLU A 27 0.211 8.429 0.148 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.481 7.374 -1.224 1.00 0.00 H new ATOM 421 N GLY A 28 5.154 8.160 -1.127 1.00 0.00 N ATOM 422 CA GLY A 28 6.578 8.254 -0.888 1.00 0.00 C ATOM 423 C GLY A 28 7.198 6.894 -0.684 1.00 0.00 C ATOM 424 O GLY A 28 8.049 6.703 0.187 1.00 0.00 O ATOM 0 H GLY A 28 4.894 7.597 -1.937 1.00 0.00 H new ATOM 0 HA2 GLY A 28 7.057 8.750 -1.732 1.00 0.00 H new ATOM 0 HA3 GLY A 28 6.760 8.873 -0.009 1.00 0.00 H new ATOM 428 N PHE A 29 6.750 5.938 -1.462 1.00 0.00 N ATOM 429 CA PHE A 29 7.243 4.588 -1.369 1.00 0.00 C ATOM 430 C PHE A 29 7.648 4.095 -2.732 1.00 0.00 C ATOM 431 O PHE A 29 7.066 4.499 -3.732 1.00 0.00 O ATOM 432 CB PHE A 29 6.166 3.664 -0.812 1.00 0.00 C ATOM 433 CG PHE A 29 5.713 4.018 0.560 1.00 0.00 C ATOM 434 CD1 PHE A 29 6.299 3.438 1.658 1.00 0.00 C ATOM 435 CD2 PHE A 29 4.688 4.929 0.745 1.00 0.00 C ATOM 436 CE1 PHE A 29 5.878 3.760 2.926 1.00 0.00 C ATOM 437 CE2 PHE A 29 4.253 5.265 1.998 1.00 0.00 C ATOM 438 CZ PHE A 29 4.848 4.680 3.101 1.00 0.00 C ATOM 0 H PHE A 29 6.034 6.075 -2.176 1.00 0.00 H new ATOM 0 HA PHE A 29 8.104 4.584 -0.701 1.00 0.00 H new ATOM 0 HB2 PHE A 29 5.307 3.680 -1.482 1.00 0.00 H new ATOM 0 HB3 PHE A 29 6.546 2.643 -0.805 1.00 0.00 H new ATOM 0 HD1 PHE A 29 7.097 2.723 1.524 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.222 5.384 -0.117 1.00 0.00 H new ATOM 0 HE1 PHE A 29 6.345 3.300 3.785 1.00 0.00 H new ATOM 0 HE2 PHE A 29 3.453 5.980 2.124 1.00 0.00 H new ATOM 0 HZ PHE A 29 4.514 4.936 4.096 1.00 0.00 H new ATOM 448 N PRO A 30 8.657 3.219 -2.797 1.00 0.00 N ATOM 449 CA PRO A 30 9.105 2.634 -4.060 1.00 0.00 C ATOM 450 C PRO A 30 8.025 1.766 -4.713 1.00 0.00 C ATOM 451 O PRO A 30 7.906 1.711 -5.946 1.00 0.00 O ATOM 452 CB PRO A 30 10.300 1.752 -3.659 1.00 0.00 C ATOM 453 CG PRO A 30 10.195 1.574 -2.183 1.00 0.00 C ATOM 454 CD PRO A 30 9.473 2.772 -1.654 1.00 0.00 C ATOM 0 HA PRO A 30 9.350 3.407 -4.789 1.00 0.00 H new ATOM 0 HB2 PRO A 30 10.267 0.791 -4.172 1.00 0.00 H new ATOM 0 HB3 PRO A 30 11.244 2.225 -3.930 1.00 0.00 H new ATOM 0 HG2 PRO A 30 9.654 0.659 -1.941 1.00 0.00 H new ATOM 0 HG3 PRO A 30 11.184 1.488 -1.733 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.853 2.519 -0.794 1.00 0.00 H new ATOM 0 HD3 PRO A 30 10.167 3.547 -1.330 1.00 0.00 H new ATOM 462 N THR A 31 7.230 1.095 -3.898 1.00 0.00 N ATOM 463 CA THR A 31 6.258 0.208 -4.417 1.00 0.00 C ATOM 464 C THR A 31 5.139 0.009 -3.402 1.00 0.00 C ATOM 465 O THR A 31 5.259 0.407 -2.243 1.00 0.00 O ATOM 466 CB THR A 31 6.934 -1.155 -4.819 1.00 0.00 C ATOM 467 OG1 THR A 31 5.974 -2.123 -5.329 1.00 0.00 O ATOM 468 CG2 THR A 31 7.722 -1.748 -3.650 1.00 0.00 C ATOM 0 H THR A 31 7.254 1.161 -2.880 1.00 0.00 H new ATOM 0 HA THR A 31 5.816 0.636 -5.317 1.00 0.00 H new ATOM 0 HB THR A 31 7.628 -0.929 -5.629 1.00 0.00 H new ATOM 0 HG1 THR A 31 6.438 -2.957 -5.552 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.177 -2.689 -3.958 1.00 0.00 H new ATOM 0 HG22 THR A 31 8.502 -1.050 -3.346 1.00 0.00 H new ATOM 0 HG23 THR A 31 7.049 -1.928 -2.812 1.00 0.00 H new ATOM 476 N GLY A 32 4.083 -0.599 -3.848 1.00 0.00 N ATOM 477 CA GLY A 32 2.953 -0.866 -3.052 1.00 0.00 C ATOM 478 C GLY A 32 2.388 -2.146 -3.526 1.00 0.00 C ATOM 479 O GLY A 32 2.621 -2.525 -4.694 1.00 0.00 O ATOM 0 H GLY A 32 3.994 -0.929 -4.809 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.229 -0.932 -1.999 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.220 -0.064 -3.140 1.00 0.00 H new ATOM 483 N SER A 33 1.723 -2.824 -2.675 1.00 0.00 N ATOM 484 CA SER A 33 1.166 -4.118 -2.948 1.00 0.00 C ATOM 485 C SER A 33 -0.023 -4.395 -2.013 1.00 0.00 C ATOM 486 O SER A 33 -0.143 -3.786 -0.954 1.00 0.00 O ATOM 487 CB SER A 33 2.265 -5.168 -2.834 1.00 0.00 C ATOM 488 OG SER A 33 3.184 -5.058 -3.919 1.00 0.00 O ATOM 0 H SER A 33 1.536 -2.494 -1.728 1.00 0.00 H new ATOM 0 HA SER A 33 0.775 -4.156 -3.965 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.794 -5.046 -1.889 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.823 -6.164 -2.825 1.00 0.00 H new ATOM 0 HG SER A 33 3.029 -4.216 -4.395 1.00 0.00 H new ATOM 494 N CYS A 34 -0.871 -5.299 -2.400 1.00 0.00 N ATOM 495 CA CYS A 34 -2.116 -5.507 -1.716 1.00 0.00 C ATOM 496 C CYS A 34 -2.001 -6.574 -0.650 1.00 0.00 C ATOM 497 O CYS A 34 -1.124 -7.442 -0.704 1.00 0.00 O ATOM 498 CB CYS A 34 -3.194 -5.879 -2.716 1.00 0.00 C ATOM 499 SG CYS A 34 -3.336 -4.724 -4.130 1.00 0.00 S ATOM 0 H CYS A 34 -0.721 -5.915 -3.199 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.385 -4.576 -1.218 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.990 -6.880 -3.098 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.153 -5.924 -2.200 1.00 0.00 H new ATOM 504 N ASP A 35 -2.895 -6.502 0.299 1.00 0.00 N ATOM 505 CA ASP A 35 -2.939 -7.379 1.437 1.00 0.00 C ATOM 506 C ASP A 35 -4.390 -7.571 1.859 1.00 0.00 C ATOM 507 O ASP A 35 -5.261 -6.711 1.576 1.00 0.00 O ATOM 508 CB ASP A 35 -2.143 -6.708 2.539 1.00 0.00 C ATOM 509 CG ASP A 35 -2.153 -7.397 3.901 1.00 0.00 C ATOM 510 OD1 ASP A 35 -1.208 -8.156 4.194 1.00 0.00 O ATOM 511 OD2 ASP A 35 -3.062 -7.106 4.722 1.00 0.00 O ATOM 0 H ASP A 35 -3.640 -5.805 0.300 1.00 0.00 H new ATOM 0 HA ASP A 35 -2.519 -8.359 1.212 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -1.108 -6.621 2.208 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.523 -5.694 2.666 1.00 0.00 H new ATOM 516 N PHE A 36 -4.660 -8.665 2.504 1.00 0.00 N ATOM 517 CA PHE A 36 -5.965 -8.987 2.965 1.00 0.00 C ATOM 518 C PHE A 36 -5.922 -9.186 4.444 1.00 0.00 C ATOM 519 O PHE A 36 -5.342 -10.142 4.945 1.00 0.00 O ATOM 520 CB PHE A 36 -6.543 -10.219 2.237 1.00 0.00 C ATOM 521 CG PHE A 36 -7.758 -10.856 2.903 1.00 0.00 C ATOM 522 CD1 PHE A 36 -8.775 -10.089 3.477 1.00 0.00 C ATOM 523 CD2 PHE A 36 -7.867 -12.231 2.954 1.00 0.00 C ATOM 524 CE1 PHE A 36 -9.861 -10.689 4.082 1.00 0.00 C ATOM 525 CE2 PHE A 36 -8.955 -12.838 3.557 1.00 0.00 C ATOM 526 CZ PHE A 36 -9.952 -12.066 4.122 1.00 0.00 C ATOM 0 H PHE A 36 -3.959 -9.371 2.727 1.00 0.00 H new ATOM 0 HA PHE A 36 -6.637 -8.160 2.737 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -6.816 -9.927 1.223 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.759 -10.972 2.152 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -8.711 -9.011 3.447 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -7.092 -12.843 2.517 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -10.638 -10.082 4.523 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -9.025 -13.915 3.586 1.00 0.00 H new ATOM 0 HZ PHE A 36 -10.801 -12.539 4.594 1.00 0.00 H new ATOM 536 N HIS A 37 -6.514 -8.264 5.133 1.00 0.00 N ATOM 537 CA HIS A 37 -6.573 -8.331 6.560 1.00 0.00 C ATOM 538 C HIS A 37 -7.887 -7.708 7.020 1.00 0.00 C ATOM 539 O HIS A 37 -8.108 -7.485 8.207 1.00 0.00 O ATOM 540 CB HIS A 37 -5.360 -7.577 7.155 1.00 0.00 C ATOM 541 CG HIS A 37 -5.498 -6.093 7.258 1.00 0.00 C ATOM 542 ND1 HIS A 37 -5.805 -5.453 8.434 1.00 0.00 N ATOM 543 CD2 HIS A 37 -5.319 -5.126 6.347 1.00 0.00 C ATOM 544 CE1 HIS A 37 -5.802 -4.162 8.243 1.00 0.00 C ATOM 545 NE2 HIS A 37 -5.503 -3.922 6.985 1.00 0.00 N ATOM 0 H HIS A 37 -6.969 -7.447 4.726 1.00 0.00 H new ATOM 0 HA HIS A 37 -6.533 -9.365 6.902 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -5.164 -7.974 8.151 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -4.484 -7.799 6.545 1.00 0.00 H new ATOM 0 HD1 HIS A 37 -6.005 -5.916 9.321 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -5.075 -5.267 5.304 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -6.011 -3.414 8.994 1.00 0.00 H new ATOM 554 N VAL A 38 -8.738 -7.419 6.054 1.00 0.00 N ATOM 555 CA VAL A 38 -9.992 -6.720 6.272 1.00 0.00 C ATOM 556 C VAL A 38 -10.997 -7.177 5.263 1.00 0.00 C ATOM 557 O VAL A 38 -10.621 -7.775 4.274 1.00 0.00 O ATOM 558 CB VAL A 38 -9.856 -5.153 6.171 1.00 0.00 C ATOM 559 CG1 VAL A 38 -9.213 -4.552 7.411 1.00 0.00 C ATOM 560 CG2 VAL A 38 -9.041 -4.754 4.929 1.00 0.00 C ATOM 0 H VAL A 38 -8.575 -7.667 5.078 1.00 0.00 H new ATOM 0 HA VAL A 38 -10.310 -6.957 7.287 1.00 0.00 H new ATOM 0 HB VAL A 38 -10.868 -4.756 6.087 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -9.140 -3.471 7.295 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -9.822 -4.783 8.285 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -8.215 -4.971 7.543 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -8.960 -3.668 4.880 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -8.044 -5.189 4.993 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -9.541 -5.121 4.033 1.00 0.00 H new ATOM 570 N ALA A 39 -12.264 -6.893 5.512 1.00 0.00 N ATOM 571 CA ALA A 39 -13.320 -7.222 4.576 1.00 0.00 C ATOM 572 C ALA A 39 -13.248 -6.271 3.395 1.00 0.00 C ATOM 573 O ALA A 39 -13.907 -5.242 3.348 1.00 0.00 O ATOM 574 CB ALA A 39 -14.692 -7.181 5.244 1.00 0.00 C ATOM 0 H ALA A 39 -12.586 -6.431 6.363 1.00 0.00 H new ATOM 0 HA ALA A 39 -13.178 -8.243 4.222 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -15.460 -7.433 4.513 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -14.720 -7.901 6.062 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -14.877 -6.180 5.634 1.00 0.00 H new ATOM 580 N GLY A 40 -12.355 -6.588 2.520 1.00 0.00 N ATOM 581 CA GLY A 40 -12.075 -5.809 1.387 1.00 0.00 C ATOM 582 C GLY A 40 -10.679 -6.114 0.957 1.00 0.00 C ATOM 583 O GLY A 40 -10.210 -7.228 1.160 1.00 0.00 O ATOM 0 H GLY A 40 -11.785 -7.431 2.587 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -12.779 -6.033 0.586 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -12.181 -4.749 1.617 1.00 0.00 H new ATOM 587 N ARG A 41 -9.997 -5.153 0.399 1.00 0.00 N ATOM 588 CA ARG A 41 -8.634 -5.353 -0.048 1.00 0.00 C ATOM 589 C ARG A 41 -7.815 -4.149 0.294 1.00 0.00 C ATOM 590 O ARG A 41 -8.072 -3.060 -0.221 1.00 0.00 O ATOM 591 CB ARG A 41 -8.580 -5.652 -1.549 1.00 0.00 C ATOM 592 CG ARG A 41 -9.200 -6.985 -1.894 1.00 0.00 C ATOM 593 CD ARG A 41 -9.211 -7.346 -3.362 1.00 0.00 C ATOM 594 NE ARG A 41 -7.868 -7.624 -3.887 1.00 0.00 N ATOM 595 CZ ARG A 41 -7.520 -8.687 -4.641 1.00 0.00 C ATOM 596 NH1 ARG A 41 -8.393 -9.676 -4.866 1.00 0.00 N ATOM 597 NH2 ARG A 41 -6.291 -8.754 -5.156 1.00 0.00 N ATOM 0 H ARG A 41 -10.361 -4.214 0.239 1.00 0.00 H new ATOM 0 HA ARG A 41 -8.219 -6.220 0.465 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -9.098 -4.862 -2.093 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -7.542 -5.640 -1.882 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -8.665 -7.764 -1.352 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -10.227 -6.991 -1.530 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -9.844 -8.221 -3.512 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -9.657 -6.529 -3.930 1.00 0.00 H new ATOM 0 HE ARG A 41 -7.133 -6.954 -3.661 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -9.330 -9.630 -4.466 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -8.121 -10.476 -5.437 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -5.622 -8.005 -4.979 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -6.020 -9.555 -5.727 1.00 0.00 H new ATOM 611 N LYS A 42 -6.816 -4.341 1.121 1.00 0.00 N ATOM 612 CA LYS A 42 -6.060 -3.258 1.646 1.00 0.00 C ATOM 613 C LYS A 42 -4.745 -3.120 0.900 1.00 0.00 C ATOM 614 O LYS A 42 -4.163 -4.095 0.473 1.00 0.00 O ATOM 615 CB LYS A 42 -5.863 -3.454 3.177 1.00 0.00 C ATOM 616 CG LYS A 42 -5.089 -2.345 3.900 1.00 0.00 C ATOM 617 CD LYS A 42 -5.670 -0.950 3.691 1.00 0.00 C ATOM 618 CE LYS A 42 -4.931 0.058 4.553 1.00 0.00 C ATOM 619 NZ LYS A 42 -5.327 1.471 4.261 1.00 0.00 N ATOM 0 H LYS A 42 -6.513 -5.260 1.443 1.00 0.00 H new ATOM 0 HA LYS A 42 -6.601 -2.323 1.501 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -6.845 -3.547 3.641 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -5.343 -4.398 3.339 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -5.071 -2.564 4.968 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -4.055 -2.353 3.555 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -5.592 -0.669 2.641 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -6.730 -0.948 3.943 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -5.124 -0.159 5.604 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -3.858 -0.054 4.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -4.493 2.008 3.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -6.046 1.482 3.509 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -5.719 1.906 5.120 1.00 0.00 H new ATOM 633 N CYS A 43 -4.360 -1.909 0.686 1.00 0.00 N ATOM 634 CA CYS A 43 -3.118 -1.562 0.046 1.00 0.00 C ATOM 635 C CYS A 43 -2.073 -1.311 1.106 1.00 0.00 C ATOM 636 O CYS A 43 -2.394 -0.751 2.195 1.00 0.00 O ATOM 637 CB CYS A 43 -3.355 -0.301 -0.779 1.00 0.00 C ATOM 638 SG CYS A 43 -1.919 0.472 -1.579 1.00 0.00 S ATOM 0 H CYS A 43 -4.915 -1.097 0.958 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.770 -2.366 -0.602 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -4.082 -0.541 -1.555 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.816 0.442 -0.129 1.00 0.00 H new ATOM 643 N TYR A 44 -0.880 -1.786 0.852 1.00 0.00 N ATOM 644 CA TYR A 44 0.244 -1.563 1.691 1.00 0.00 C ATOM 645 C TYR A 44 1.424 -1.178 0.865 1.00 0.00 C ATOM 646 O TYR A 44 1.653 -1.707 -0.211 1.00 0.00 O ATOM 647 CB TYR A 44 0.598 -2.783 2.490 1.00 0.00 C ATOM 648 CG TYR A 44 -0.293 -3.069 3.653 1.00 0.00 C ATOM 649 CD1 TYR A 44 0.108 -2.767 4.939 1.00 0.00 C ATOM 650 CD2 TYR A 44 -1.506 -3.667 3.474 1.00 0.00 C ATOM 651 CE1 TYR A 44 -0.681 -3.063 6.012 1.00 0.00 C ATOM 652 CE2 TYR A 44 -2.312 -3.959 4.534 1.00 0.00 C ATOM 653 CZ TYR A 44 -1.889 -3.654 5.808 1.00 0.00 C ATOM 654 OH TYR A 44 -2.662 -3.980 6.878 1.00 0.00 O ATOM 0 H TYR A 44 -0.670 -2.353 0.030 1.00 0.00 H new ATOM 0 HA TYR A 44 -0.022 -0.762 2.380 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.588 -3.647 1.825 1.00 0.00 H new ATOM 0 HB3 TYR A 44 1.619 -2.673 2.855 1.00 0.00 H new ATOM 0 HD1 TYR A 44 1.063 -2.288 5.098 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -1.834 -3.913 2.475 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -0.350 -2.830 7.013 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -3.273 -4.425 4.376 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.541 -3.556 6.788 1.00 0.00 H new ATOM 664 N CYS A 45 2.167 -0.304 1.376 1.00 0.00 N ATOM 665 CA CYS A 45 3.308 0.193 0.729 1.00 0.00 C ATOM 666 C CYS A 45 4.510 -0.573 1.187 1.00 0.00 C ATOM 667 O CYS A 45 4.641 -0.887 2.370 1.00 0.00 O ATOM 668 CB CYS A 45 3.448 1.646 1.060 1.00 0.00 C ATOM 669 SG CYS A 45 1.946 2.597 0.734 1.00 0.00 S ATOM 0 H CYS A 45 1.999 0.109 2.294 1.00 0.00 H new ATOM 0 HA CYS A 45 3.217 0.078 -0.351 1.00 0.00 H new ATOM 0 HB2 CYS A 45 3.714 1.749 2.112 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.270 2.067 0.481 1.00 0.00 H new ATOM 674 N TYR A 46 5.378 -0.878 0.276 1.00 0.00 N ATOM 675 CA TYR A 46 6.544 -1.639 0.586 1.00 0.00 C ATOM 676 C TYR A 46 7.769 -0.822 0.406 1.00 0.00 C ATOM 677 O TYR A 46 7.911 -0.104 -0.585 1.00 0.00 O ATOM 678 CB TYR A 46 6.626 -2.918 -0.231 1.00 0.00 C ATOM 679 CG TYR A 46 5.658 -4.003 0.174 1.00 0.00 C ATOM 680 CD1 TYR A 46 4.292 -3.895 -0.059 1.00 0.00 C ATOM 681 CD2 TYR A 46 6.124 -5.147 0.791 1.00 0.00 C ATOM 682 CE1 TYR A 46 3.431 -4.896 0.307 1.00 0.00 C ATOM 683 CE2 TYR A 46 5.274 -6.157 1.160 1.00 0.00 C ATOM 684 CZ TYR A 46 3.921 -6.032 0.915 1.00 0.00 C ATOM 685 OH TYR A 46 3.058 -7.046 1.275 1.00 0.00 O ATOM 0 H TYR A 46 5.298 -0.606 -0.704 1.00 0.00 H new ATOM 0 HA TYR A 46 6.469 -1.929 1.634 1.00 0.00 H new ATOM 0 HB2 TYR A 46 6.454 -2.672 -1.279 1.00 0.00 H new ATOM 0 HB3 TYR A 46 7.640 -3.312 -0.158 1.00 0.00 H new ATOM 0 HD1 TYR A 46 3.903 -3.008 -0.536 1.00 0.00 H new ATOM 0 HD2 TYR A 46 7.181 -5.248 0.987 1.00 0.00 H new ATOM 0 HE1 TYR A 46 2.372 -4.795 0.120 1.00 0.00 H new ATOM 0 HE2 TYR A 46 5.660 -7.045 1.639 1.00 0.00 H new ATOM 0 HH TYR A 46 3.565 -7.775 1.691 1.00 0.00 H new ATOM 695 N LYS A 47 8.635 -0.909 1.363 1.00 0.00 N ATOM 696 CA LYS A 47 9.873 -0.202 1.319 1.00 0.00 C ATOM 697 C LYS A 47 10.994 -1.060 1.873 1.00 0.00 C ATOM 698 O LYS A 47 10.816 -1.757 2.884 1.00 0.00 O ATOM 699 CB LYS A 47 9.774 1.176 2.013 1.00 0.00 C ATOM 700 CG LYS A 47 9.196 1.152 3.423 1.00 0.00 C ATOM 701 CD LYS A 47 9.056 2.556 3.980 1.00 0.00 C ATOM 702 CE LYS A 47 8.416 2.541 5.356 1.00 0.00 C ATOM 703 NZ LYS A 47 8.138 3.914 5.853 1.00 0.00 N ATOM 0 H LYS A 47 8.503 -1.475 2.201 1.00 0.00 H new ATOM 0 HA LYS A 47 10.111 0.008 0.276 1.00 0.00 H new ATOM 0 HB2 LYS A 47 10.770 1.617 2.053 1.00 0.00 H new ATOM 0 HB3 LYS A 47 9.159 1.832 1.397 1.00 0.00 H new ATOM 0 HG2 LYS A 47 8.222 0.663 3.412 1.00 0.00 H new ATOM 0 HG3 LYS A 47 9.841 0.562 4.074 1.00 0.00 H new ATOM 0 HD2 LYS A 47 10.038 3.026 4.038 1.00 0.00 H new ATOM 0 HD3 LYS A 47 8.453 3.160 3.302 1.00 0.00 H new ATOM 0 HE2 LYS A 47 7.486 1.974 5.318 1.00 0.00 H new ATOM 0 HE3 LYS A 47 9.074 2.028 6.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 7.701 3.860 6.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 9.028 4.448 5.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 7.490 4.396 5.198 1.00 0.00 H new ATOM 717 N PRO A 48 12.126 -1.085 1.177 1.00 0.00 N ATOM 718 CA PRO A 48 13.284 -1.858 1.583 1.00 0.00 C ATOM 719 C PRO A 48 13.968 -1.270 2.807 1.00 0.00 C ATOM 720 O PRO A 48 14.523 -0.172 2.782 1.00 0.00 O ATOM 721 CB PRO A 48 14.210 -1.802 0.361 1.00 0.00 C ATOM 722 CG PRO A 48 13.831 -0.545 -0.343 1.00 0.00 C ATOM 723 CD PRO A 48 12.365 -0.350 -0.082 1.00 0.00 C ATOM 0 HA PRO A 48 13.013 -2.874 1.871 1.00 0.00 H new ATOM 0 HB2 PRO A 48 15.258 -1.788 0.659 1.00 0.00 H new ATOM 0 HB3 PRO A 48 14.072 -2.672 -0.281 1.00 0.00 H new ATOM 0 HG2 PRO A 48 14.409 0.300 0.030 1.00 0.00 H new ATOM 0 HG3 PRO A 48 14.030 -0.621 -1.412 1.00 0.00 H new ATOM 0 HD2 PRO A 48 12.114 0.706 0.018 1.00 0.00 H new ATOM 0 HD3 PRO A 48 11.758 -0.746 -0.897 1.00 0.00 H new ATOM 731 N CYS A 49 13.851 -1.974 3.862 1.00 0.00 N ATOM 732 CA CYS A 49 14.523 -1.680 5.085 1.00 0.00 C ATOM 733 C CYS A 49 15.581 -2.747 5.257 1.00 0.00 C ATOM 734 O CYS A 49 15.526 -3.729 4.524 1.00 0.00 O ATOM 735 CB CYS A 49 13.494 -1.638 6.224 1.00 0.00 C ATOM 736 SG CYS A 49 12.189 -2.912 6.107 1.00 0.00 S ATOM 0 H CYS A 49 13.264 -2.806 3.911 1.00 0.00 H new ATOM 0 HA CYS A 49 15.010 -0.705 5.087 1.00 0.00 H new ATOM 0 HB2 CYS A 49 14.016 -1.756 7.174 1.00 0.00 H new ATOM 0 HB3 CYS A 49 13.025 -0.654 6.238 1.00 0.00 H new ATOM 741 N PRO A 50 16.591 -2.573 6.117 1.00 0.00 N ATOM 742 CA PRO A 50 17.626 -3.599 6.320 1.00 0.00 C ATOM 743 C PRO A 50 17.022 -4.880 6.890 1.00 0.00 C ATOM 744 O PRO A 50 16.795 -5.856 6.122 1.00 0.00 O ATOM 745 CB PRO A 50 18.589 -2.956 7.335 1.00 0.00 C ATOM 746 CG PRO A 50 18.296 -1.497 7.270 1.00 0.00 C ATOM 747 CD PRO A 50 16.836 -1.386 6.952 1.00 0.00 C ATOM 748 OXT PRO A 50 16.690 -4.889 8.080 1.00 0.00 O ATOM 0 HA PRO A 50 18.118 -3.886 5.391 1.00 0.00 H new ATOM 0 HB2 PRO A 50 18.424 -3.348 8.339 1.00 0.00 H new ATOM 0 HB3 PRO A 50 19.628 -3.162 7.079 1.00 0.00 H new ATOM 0 HG2 PRO A 50 18.528 -1.009 8.217 1.00 0.00 H new ATOM 0 HG3 PRO A 50 18.901 -1.011 6.505 1.00 0.00 H new ATOM 0 HD2 PRO A 50 16.224 -1.393 7.854 1.00 0.00 H new ATOM 0 HD3 PRO A 50 16.607 -0.463 6.419 1.00 0.00 H new