USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=17 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= -0.606 K(o=0.098,f=-4.8!) USER MOD Set 1.2: A 44 TYR OH : rot 124:sc= 0.704 USER MOD Set 2.1: A 16 ASN : amide:sc= 0.228 K(o=0.86,f=-8.8!) USER MOD Set 2.2: A 18 THR OG1 : rot 180:sc= 0.306 USER MOD Set 2.3: A 21 LYS NZ :NH3+ -145:sc= 0.328 (180deg=0) USER MOD Single : A 1 ARG N :NH3+ 164:sc= 2.24 (180deg=0.871) USER MOD Single : A 2 MET CE :methyl 172:sc= 0 (180deg=-0.118) USER MOD Single : A 4 LYS NZ :NH3+ 148:sc= 1.15 (180deg=0.967) USER MOD Single : A 5 THR OG1 : rot 100:sc= -0.953 USER MOD Single : A 7 SER OG : rot -96:sc= 1.74 USER MOD Single : A 9 LYS NZ :NH3+ -108:sc= -0.188! (180deg=-2.21!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.162 K(o=0.16,f=-1.2) USER MOD Single : A 19 ASN : amide:sc= 0 K(o=0,f=-0.84) USER MOD Single : A 22 ASN : amide:sc= -0.0454 K(o=-0.045,f=-4.7!) USER MOD Single : A 26 THR OG1 : rot 93:sc= 1.25 USER MOD Single : A 31 THR OG1 : rot 180:sc= -0.0921 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ -138:sc= 1.11 (180deg=0.101) USER MOD Single : A 46 TYR OH : rot 180:sc= -0.826 USER MOD Single : A 47 LYS NZ :NH3+ 174:sc= -0.0841 (180deg=-0.138) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 15.246 -6.062 4.462 1.00 0.00 N ATOM 2 CA ARG A 1 13.851 -6.377 4.797 1.00 0.00 C ATOM 3 C ARG A 1 12.871 -5.611 3.937 1.00 0.00 C ATOM 4 O ARG A 1 13.121 -4.478 3.554 1.00 0.00 O ATOM 5 CB ARG A 1 13.549 -6.134 6.280 1.00 0.00 C ATOM 6 CG ARG A 1 14.095 -7.191 7.222 1.00 0.00 C ATOM 7 CD ARG A 1 13.933 -6.763 8.671 1.00 0.00 C ATOM 8 NE ARG A 1 14.280 -7.855 9.616 1.00 0.00 N ATOM 9 CZ ARG A 1 15.386 -7.892 10.398 1.00 0.00 C ATOM 10 NH1 ARG A 1 16.344 -6.986 10.259 1.00 0.00 N ATOM 11 NH2 ARG A 1 15.535 -8.880 11.295 1.00 0.00 N ATOM 0 H1 ARG A 1 15.869 -6.385 5.230 1.00 0.00 H new ATOM 0 H2 ARG A 1 15.508 -6.544 3.578 1.00 0.00 H new ATOM 0 H3 ARG A 1 15.350 -5.034 4.340 1.00 0.00 H new ATOM 0 HA ARG A 1 13.725 -7.440 4.591 1.00 0.00 H new ATOM 0 HB2 ARG A 1 13.959 -5.166 6.566 1.00 0.00 H new ATOM 0 HB3 ARG A 1 12.469 -6.074 6.411 1.00 0.00 H new ATOM 0 HG2 ARG A 1 13.575 -8.134 7.057 1.00 0.00 H new ATOM 0 HG3 ARG A 1 15.149 -7.366 7.006 1.00 0.00 H new ATOM 0 HD2 ARG A 1 14.568 -5.899 8.867 1.00 0.00 H new ATOM 0 HD3 ARG A 1 12.904 -6.448 8.843 1.00 0.00 H new ATOM 0 HE ARG A 1 13.633 -8.641 9.682 1.00 0.00 H new ATOM 0 HH11 ARG A 1 16.253 -6.251 9.558 1.00 0.00 H new ATOM 0 HH12 ARG A 1 17.172 -7.024 10.853 1.00 0.00 H new ATOM 0 HH21 ARG A 1 14.817 -9.599 11.386 1.00 0.00 H new ATOM 0 HH22 ARG A 1 16.366 -8.912 11.886 1.00 0.00 H new ATOM 27 N MET A 2 11.764 -6.250 3.636 1.00 0.00 N ATOM 28 CA MET A 2 10.671 -5.647 2.906 1.00 0.00 C ATOM 29 C MET A 2 9.637 -5.229 3.894 1.00 0.00 C ATOM 30 O MET A 2 8.929 -6.052 4.453 1.00 0.00 O ATOM 31 CB MET A 2 10.091 -6.636 1.890 1.00 0.00 C ATOM 32 CG MET A 2 11.031 -6.926 0.736 1.00 0.00 C ATOM 33 SD MET A 2 10.501 -8.295 -0.309 1.00 0.00 S ATOM 34 CE MET A 2 8.944 -7.684 -0.944 1.00 0.00 C ATOM 0 H MET A 2 11.594 -7.222 3.896 1.00 0.00 H new ATOM 0 HA MET A 2 11.022 -4.780 2.346 1.00 0.00 H new ATOM 0 HB2 MET A 2 9.851 -7.570 2.398 1.00 0.00 H new ATOM 0 HB3 MET A 2 9.156 -6.237 1.497 1.00 0.00 H new ATOM 0 HG2 MET A 2 11.126 -6.030 0.123 1.00 0.00 H new ATOM 0 HG3 MET A 2 12.022 -7.147 1.133 1.00 0.00 H new ATOM 0 HE1 MET A 2 8.573 -8.362 -1.712 1.00 0.00 H new ATOM 0 HE2 MET A 2 8.219 -7.623 -0.133 1.00 0.00 H new ATOM 0 HE3 MET A 2 9.090 -6.693 -1.375 1.00 0.00 H new ATOM 44 N CYS A 3 9.633 -3.975 4.180 1.00 0.00 N ATOM 45 CA CYS A 3 8.700 -3.414 5.103 1.00 0.00 C ATOM 46 C CYS A 3 7.394 -3.151 4.432 1.00 0.00 C ATOM 47 O CYS A 3 7.321 -2.334 3.503 1.00 0.00 O ATOM 48 CB CYS A 3 9.242 -2.127 5.696 1.00 0.00 C ATOM 49 SG CYS A 3 10.366 -2.314 7.090 1.00 0.00 S ATOM 0 H CYS A 3 10.283 -3.299 3.778 1.00 0.00 H new ATOM 0 HA CYS A 3 8.546 -4.134 5.907 1.00 0.00 H new ATOM 0 HB2 CYS A 3 9.758 -1.577 4.909 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.399 -1.513 6.014 1.00 0.00 H new ATOM 54 N LYS A 4 6.378 -3.839 4.880 1.00 0.00 N ATOM 55 CA LYS A 4 5.070 -3.652 4.367 1.00 0.00 C ATOM 56 C LYS A 4 4.379 -2.623 5.262 1.00 0.00 C ATOM 57 O LYS A 4 4.086 -2.888 6.419 1.00 0.00 O ATOM 58 CB LYS A 4 4.325 -5.002 4.350 1.00 0.00 C ATOM 59 CG LYS A 4 3.011 -4.960 3.611 1.00 0.00 C ATOM 60 CD LYS A 4 2.352 -6.330 3.448 1.00 0.00 C ATOM 61 CE LYS A 4 1.906 -6.948 4.766 1.00 0.00 C ATOM 62 NZ LYS A 4 1.233 -8.262 4.562 1.00 0.00 N ATOM 0 H LYS A 4 6.446 -4.544 5.614 1.00 0.00 H new ATOM 0 HA LYS A 4 5.083 -3.285 3.341 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.966 -5.755 3.891 1.00 0.00 H new ATOM 0 HB3 LYS A 4 4.144 -5.320 5.377 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.327 -4.299 4.142 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.173 -4.525 2.625 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.488 -6.233 2.790 1.00 0.00 H new ATOM 0 HD3 LYS A 4 3.053 -7.006 2.957 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.771 -7.080 5.417 1.00 0.00 H new ATOM 0 HE3 LYS A 4 1.225 -6.266 5.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 1.422 -8.879 5.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.207 -8.116 4.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.599 -8.709 3.697 1.00 0.00 H new ATOM 76 N THR A 5 4.171 -1.464 4.716 1.00 0.00 N ATOM 77 CA THR A 5 3.647 -0.322 5.412 1.00 0.00 C ATOM 78 C THR A 5 2.197 -0.062 4.970 1.00 0.00 C ATOM 79 O THR A 5 1.921 -0.087 3.794 1.00 0.00 O ATOM 80 CB THR A 5 4.526 0.869 5.009 1.00 0.00 C ATOM 81 OG1 THR A 5 5.911 0.531 5.250 1.00 0.00 O ATOM 82 CG2 THR A 5 4.161 2.133 5.754 1.00 0.00 C ATOM 0 H THR A 5 4.369 -1.277 3.733 1.00 0.00 H new ATOM 0 HA THR A 5 3.652 -0.479 6.491 1.00 0.00 H new ATOM 0 HB THR A 5 4.361 1.069 3.950 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.334 0.264 4.407 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.812 2.946 5.433 1.00 0.00 H new ATOM 0 HG22 THR A 5 3.124 2.394 5.542 1.00 0.00 H new ATOM 0 HG23 THR A 5 4.283 1.972 6.825 1.00 0.00 H new ATOM 90 N PRO A 6 1.255 0.154 5.892 1.00 0.00 N ATOM 91 CA PRO A 6 -0.126 0.428 5.524 1.00 0.00 C ATOM 92 C PRO A 6 -0.291 1.820 4.917 1.00 0.00 C ATOM 93 O PRO A 6 -0.069 2.820 5.590 1.00 0.00 O ATOM 94 CB PRO A 6 -0.905 0.321 6.843 1.00 0.00 C ATOM 95 CG PRO A 6 0.079 -0.133 7.880 1.00 0.00 C ATOM 96 CD PRO A 6 1.450 0.161 7.344 1.00 0.00 C ATOM 0 HA PRO A 6 -0.481 -0.267 4.764 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.341 1.282 7.116 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -1.728 -0.388 6.752 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -0.086 0.389 8.823 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -0.036 -1.198 8.081 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.821 1.124 7.695 1.00 0.00 H new ATOM 0 HD3 PRO A 6 2.174 -0.592 7.656 1.00 0.00 H new ATOM 104 N SER A 7 -0.665 1.850 3.650 1.00 0.00 N ATOM 105 CA SER A 7 -0.853 3.076 2.882 1.00 0.00 C ATOM 106 C SER A 7 -1.896 3.986 3.535 1.00 0.00 C ATOM 107 O SER A 7 -2.963 3.493 4.038 1.00 0.00 O ATOM 108 CB SER A 7 -1.328 2.667 1.517 1.00 0.00 C ATOM 109 OG SER A 7 -0.674 1.472 1.148 1.00 0.00 O ATOM 0 H SER A 7 -0.852 1.005 3.111 1.00 0.00 H new ATOM 0 HA SER A 7 0.082 3.634 2.834 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.408 2.520 1.521 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.116 3.453 0.792 1.00 0.00 H new ATOM 0 HG SER A 7 0.106 1.684 0.594 1.00 0.00 H new ATOM 115 N GLY A 8 -1.631 5.268 3.505 1.00 0.00 N ATOM 116 CA GLY A 8 -2.471 6.224 4.150 1.00 0.00 C ATOM 117 C GLY A 8 -3.513 6.846 3.239 1.00 0.00 C ATOM 118 O GLY A 8 -4.652 7.128 3.681 1.00 0.00 O ATOM 0 H GLY A 8 -0.823 5.671 3.030 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -2.976 5.742 4.987 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -1.849 7.016 4.567 1.00 0.00 H new ATOM 122 N LYS A 9 -3.211 7.032 1.961 1.00 0.00 N ATOM 123 CA LYS A 9 -4.145 7.719 1.129 1.00 0.00 C ATOM 124 C LYS A 9 -4.896 6.808 0.247 1.00 0.00 C ATOM 125 O LYS A 9 -5.680 7.228 -0.590 1.00 0.00 O ATOM 126 CB LYS A 9 -3.541 8.833 0.401 1.00 0.00 C ATOM 127 CG LYS A 9 -2.523 8.489 -0.541 1.00 0.00 C ATOM 128 CD LYS A 9 -1.924 9.723 -0.933 1.00 0.00 C ATOM 129 CE LYS A 9 -1.014 9.491 -2.050 1.00 0.00 C ATOM 130 NZ LYS A 9 -0.175 10.686 -2.311 1.00 0.00 N ATOM 0 H LYS A 9 -2.353 6.723 1.504 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.878 8.162 1.803 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.331 9.367 -0.127 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.117 9.527 1.126 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.786 7.821 -0.094 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -2.945 7.969 -1.401 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.695 10.438 -1.221 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -1.382 10.159 -0.094 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.376 8.635 -1.831 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.586 9.242 -2.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.486 11.143 -3.192 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.270 11.356 -1.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.820 10.398 -2.403 1.00 0.00 H new ATOM 193 N TYR A 13 -10.760 -0.585 -3.071 1.00 0.00 N ATOM 194 CA TYR A 13 -10.394 -1.972 -3.240 1.00 0.00 C ATOM 195 C TYR A 13 -9.040 -2.136 -3.886 1.00 0.00 C ATOM 196 O TYR A 13 -8.829 -1.726 -5.025 1.00 0.00 O ATOM 197 CB TYR A 13 -11.444 -2.736 -4.041 1.00 0.00 C ATOM 198 CG TYR A 13 -12.439 -3.460 -3.187 1.00 0.00 C ATOM 199 CD1 TYR A 13 -12.117 -4.695 -2.659 1.00 0.00 C ATOM 200 CD2 TYR A 13 -13.691 -2.931 -2.911 1.00 0.00 C ATOM 201 CE1 TYR A 13 -12.998 -5.394 -1.879 1.00 0.00 C ATOM 202 CE2 TYR A 13 -14.592 -3.623 -2.123 1.00 0.00 C ATOM 203 CZ TYR A 13 -14.241 -4.856 -1.607 1.00 0.00 C ATOM 204 OH TYR A 13 -15.132 -5.550 -0.831 1.00 0.00 O ATOM 0 HA TYR A 13 -10.341 -2.393 -2.236 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -11.974 -2.038 -4.689 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -10.943 -3.455 -4.689 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.146 -5.120 -2.867 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -13.965 -1.968 -3.316 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -12.724 -6.359 -1.479 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -15.564 -3.203 -1.912 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.957 -5.030 -0.736 1.00 0.00 H new ATOM 214 N CYS A 14 -8.130 -2.765 -3.181 1.00 0.00 N ATOM 215 CA CYS A 14 -6.819 -3.015 -3.723 1.00 0.00 C ATOM 216 C CYS A 14 -6.836 -4.361 -4.454 1.00 0.00 C ATOM 217 O CYS A 14 -6.246 -5.337 -4.013 1.00 0.00 O ATOM 218 CB CYS A 14 -5.754 -3.006 -2.614 1.00 0.00 C ATOM 219 SG CYS A 14 -4.052 -2.674 -3.178 1.00 0.00 S ATOM 0 H CYS A 14 -8.274 -3.112 -2.233 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.560 -2.223 -4.426 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.028 -2.254 -1.875 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -5.771 -3.971 -2.108 1.00 0.00 H new ATOM 224 N VAL A 15 -7.677 -4.444 -5.455 1.00 0.00 N ATOM 225 CA VAL A 15 -7.739 -5.594 -6.349 1.00 0.00 C ATOM 226 C VAL A 15 -6.486 -5.699 -7.217 1.00 0.00 C ATOM 227 O VAL A 15 -5.950 -6.782 -7.415 1.00 0.00 O ATOM 228 CB VAL A 15 -9.028 -5.602 -7.241 1.00 0.00 C ATOM 229 CG1 VAL A 15 -10.265 -5.849 -6.398 1.00 0.00 C ATOM 230 CG2 VAL A 15 -9.184 -4.291 -8.016 1.00 0.00 C ATOM 0 H VAL A 15 -8.349 -3.711 -5.682 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.789 -6.472 -5.705 1.00 0.00 H new ATOM 0 HB VAL A 15 -8.918 -6.414 -7.960 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -11.147 -5.850 -7.038 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -10.178 -6.814 -5.898 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -10.360 -5.061 -5.651 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -10.088 -4.333 -8.623 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -9.256 -3.460 -7.314 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -8.319 -4.146 -8.663 1.00 0.00 H new ATOM 240 N ASN A 16 -6.000 -4.568 -7.678 1.00 0.00 N ATOM 241 CA ASN A 16 -4.838 -4.535 -8.540 1.00 0.00 C ATOM 242 C ASN A 16 -3.686 -3.931 -7.776 1.00 0.00 C ATOM 243 O ASN A 16 -3.773 -2.783 -7.312 1.00 0.00 O ATOM 244 CB ASN A 16 -5.123 -3.703 -9.817 1.00 0.00 C ATOM 245 CG ASN A 16 -4.008 -3.769 -10.880 1.00 0.00 C ATOM 246 OD1 ASN A 16 -2.830 -3.982 -10.585 1.00 0.00 O ATOM 247 ND2 ASN A 16 -4.367 -3.540 -12.122 1.00 0.00 N ATOM 0 H ASN A 16 -6.395 -3.651 -7.468 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.590 -5.550 -8.849 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.055 -4.051 -10.263 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.276 -2.662 -9.532 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.666 -3.536 -12.863 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.347 -3.366 -12.346 1.00 0.00 H new ATOM 254 N ASN A 17 -2.615 -4.695 -7.670 1.00 0.00 N ATOM 255 CA ASN A 17 -1.384 -4.300 -6.964 1.00 0.00 C ATOM 256 C ASN A 17 -0.807 -3.014 -7.539 1.00 0.00 C ATOM 257 O ASN A 17 -0.180 -2.240 -6.846 1.00 0.00 O ATOM 258 CB ASN A 17 -0.333 -5.418 -7.057 1.00 0.00 C ATOM 259 CG ASN A 17 -0.767 -6.712 -6.383 1.00 0.00 C ATOM 260 OD1 ASN A 17 -1.496 -6.709 -5.405 1.00 0.00 O ATOM 261 ND2 ASN A 17 -0.344 -7.830 -6.918 1.00 0.00 N ATOM 0 H ASN A 17 -2.563 -5.629 -8.076 1.00 0.00 H new ATOM 0 HA ASN A 17 -1.643 -4.128 -5.919 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.118 -5.618 -8.107 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.595 -5.073 -6.601 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.624 -8.725 -6.517 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.265 -7.806 -7.736 1.00 0.00 H new ATOM 268 N THR A 18 -1.060 -2.784 -8.804 1.00 0.00 N ATOM 269 CA THR A 18 -0.593 -1.607 -9.483 1.00 0.00 C ATOM 270 C THR A 18 -1.292 -0.315 -8.984 1.00 0.00 C ATOM 271 O THR A 18 -0.684 0.750 -8.995 1.00 0.00 O ATOM 272 CB THR A 18 -0.692 -1.798 -11.019 1.00 0.00 C ATOM 273 OG1 THR A 18 0.210 -2.864 -11.402 1.00 0.00 O ATOM 274 CG2 THR A 18 -0.342 -0.536 -11.800 1.00 0.00 C ATOM 0 H THR A 18 -1.601 -3.416 -9.394 1.00 0.00 H new ATOM 0 HA THR A 18 0.460 -1.470 -9.237 1.00 0.00 H new ATOM 0 HB THR A 18 -1.727 -2.040 -11.260 1.00 0.00 H new ATOM 0 HG1 THR A 18 0.161 -3.002 -12.371 1.00 0.00 H new ATOM 0 HG21 THR A 18 -0.430 -0.733 -12.868 1.00 0.00 H new ATOM 0 HG22 THR A 18 -1.026 0.266 -11.522 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.680 -0.237 -11.569 1.00 0.00 H new ATOM 282 N ASN A 19 -2.516 -0.430 -8.462 1.00 0.00 N ATOM 283 CA ASN A 19 -3.226 0.738 -7.953 1.00 0.00 C ATOM 284 C ASN A 19 -2.576 1.118 -6.653 1.00 0.00 C ATOM 285 O ASN A 19 -2.282 2.280 -6.404 1.00 0.00 O ATOM 286 CB ASN A 19 -4.714 0.429 -7.715 1.00 0.00 C ATOM 287 CG ASN A 19 -5.521 1.667 -7.338 1.00 0.00 C ATOM 288 OD1 ASN A 19 -5.204 2.772 -7.742 1.00 0.00 O ATOM 289 ND2 ASN A 19 -6.576 1.483 -6.574 1.00 0.00 N ATOM 0 H ASN A 19 -3.027 -1.309 -8.383 1.00 0.00 H new ATOM 0 HA ASN A 19 -3.174 1.549 -8.680 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -5.137 -0.014 -8.616 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -4.804 -0.313 -6.922 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -7.155 2.278 -6.304 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -6.815 0.545 -6.252 1.00 0.00 H new ATOM 296 N CYS A 20 -2.278 0.085 -5.867 1.00 0.00 N ATOM 297 CA CYS A 20 -1.589 0.225 -4.594 1.00 0.00 C ATOM 298 C CYS A 20 -0.285 0.867 -4.843 1.00 0.00 C ATOM 299 O CYS A 20 0.081 1.852 -4.210 1.00 0.00 O ATOM 300 CB CYS A 20 -1.252 -1.134 -4.039 1.00 0.00 C ATOM 301 SG CYS A 20 -0.712 -1.111 -2.323 1.00 0.00 S ATOM 0 H CYS A 20 -2.512 -0.880 -6.102 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.226 0.791 -3.915 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.128 -1.777 -4.125 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.467 -1.580 -4.650 1.00 0.00 H new ATOM 306 N LYS A 21 0.398 0.290 -5.819 1.00 0.00 N ATOM 307 CA LYS A 21 1.695 0.659 -6.192 1.00 0.00 C ATOM 308 C LYS A 21 1.724 2.144 -6.470 1.00 0.00 C ATOM 309 O LYS A 21 2.508 2.852 -5.896 1.00 0.00 O ATOM 310 CB LYS A 21 2.086 -0.096 -7.441 1.00 0.00 C ATOM 311 CG LYS A 21 3.520 -0.552 -7.536 1.00 0.00 C ATOM 312 CD LYS A 21 3.674 -1.523 -8.711 1.00 0.00 C ATOM 313 CE LYS A 21 3.272 -0.886 -10.040 1.00 0.00 C ATOM 314 NZ LYS A 21 3.171 -1.894 -11.135 1.00 0.00 N ATOM 0 H LYS A 21 0.021 -0.476 -6.377 1.00 0.00 H new ATOM 0 HA LYS A 21 2.394 0.423 -5.390 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.444 -0.973 -7.523 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.873 0.537 -8.302 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.177 0.307 -7.673 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.820 -1.038 -6.608 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.709 -1.859 -8.769 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.061 -2.407 -8.533 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.314 -0.379 -9.924 1.00 0.00 H new ATOM 0 HE3 LYS A 21 4.004 -0.126 -10.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 3.484 -1.467 -12.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 3.775 -2.711 -10.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 2.184 -2.208 -11.228 1.00 0.00 H new ATOM 328 N ASN A 22 0.803 2.597 -7.317 1.00 0.00 N ATOM 329 CA ASN A 22 0.722 4.001 -7.707 1.00 0.00 C ATOM 330 C ASN A 22 0.495 4.888 -6.516 1.00 0.00 C ATOM 331 O ASN A 22 1.216 5.866 -6.329 1.00 0.00 O ATOM 332 CB ASN A 22 -0.367 4.257 -8.759 1.00 0.00 C ATOM 333 CG ASN A 22 -0.077 3.591 -10.091 1.00 0.00 C ATOM 334 OD1 ASN A 22 1.090 3.364 -10.455 1.00 0.00 O ATOM 335 ND2 ASN A 22 -1.114 3.290 -10.834 1.00 0.00 N ATOM 0 H ASN A 22 0.095 2.004 -7.750 1.00 0.00 H new ATOM 0 HA ASN A 22 1.685 4.246 -8.156 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -1.323 3.895 -8.379 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -0.471 5.331 -8.912 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -0.979 2.854 -11.746 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -2.056 3.492 -10.500 1.00 0.00 H new ATOM 342 N VAL A 23 -0.467 4.525 -5.688 1.00 0.00 N ATOM 343 CA VAL A 23 -0.782 5.296 -4.502 1.00 0.00 C ATOM 344 C VAL A 23 0.431 5.376 -3.570 1.00 0.00 C ATOM 345 O VAL A 23 0.810 6.465 -3.144 1.00 0.00 O ATOM 346 CB VAL A 23 -2.021 4.743 -3.754 1.00 0.00 C ATOM 347 CG1 VAL A 23 -2.305 5.551 -2.504 1.00 0.00 C ATOM 348 CG2 VAL A 23 -3.245 4.754 -4.667 1.00 0.00 C ATOM 0 H VAL A 23 -1.046 3.696 -5.817 1.00 0.00 H new ATOM 0 HA VAL A 23 -1.034 6.304 -4.831 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.804 3.716 -3.461 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -3.179 5.142 -1.997 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.444 5.504 -1.837 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -2.496 6.589 -2.777 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -4.106 4.362 -4.126 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -3.451 5.775 -4.987 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -3.052 4.132 -5.541 1.00 0.00 H new ATOM 358 N CYS A 24 1.060 4.239 -3.328 1.00 0.00 N ATOM 359 CA CYS A 24 2.268 4.145 -2.511 1.00 0.00 C ATOM 360 C CYS A 24 3.410 4.964 -3.091 1.00 0.00 C ATOM 361 O CYS A 24 4.095 5.689 -2.372 1.00 0.00 O ATOM 362 CB CYS A 24 2.670 2.683 -2.338 1.00 0.00 C ATOM 363 SG CYS A 24 1.552 1.783 -1.256 1.00 0.00 S ATOM 0 H CYS A 24 0.746 3.341 -3.696 1.00 0.00 H new ATOM 0 HA CYS A 24 2.045 4.566 -1.530 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.694 2.198 -3.314 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.681 2.633 -1.933 1.00 0.00 H new ATOM 368 N ARG A 25 3.582 4.893 -4.394 1.00 0.00 N ATOM 369 CA ARG A 25 4.614 5.656 -5.078 1.00 0.00 C ATOM 370 C ARG A 25 4.329 7.151 -4.963 1.00 0.00 C ATOM 371 O ARG A 25 5.234 7.959 -4.900 1.00 0.00 O ATOM 372 CB ARG A 25 4.708 5.211 -6.536 1.00 0.00 C ATOM 373 CG ARG A 25 5.181 3.768 -6.669 1.00 0.00 C ATOM 374 CD ARG A 25 4.825 3.182 -8.021 1.00 0.00 C ATOM 375 NE ARG A 25 5.584 3.775 -9.109 1.00 0.00 N ATOM 376 CZ ARG A 25 5.080 4.259 -10.263 1.00 0.00 C ATOM 377 NH1 ARG A 25 3.763 4.212 -10.507 1.00 0.00 N ATOM 378 NH2 ARG A 25 5.905 4.784 -11.177 1.00 0.00 N ATOM 0 H ARG A 25 3.016 4.309 -5.009 1.00 0.00 H new ATOM 0 HA ARG A 25 5.578 5.467 -4.606 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.732 5.317 -7.010 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.395 5.867 -7.071 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.261 3.725 -6.527 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.731 3.164 -5.881 1.00 0.00 H new ATOM 0 HD2 ARG A 25 5.003 2.107 -8.004 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.761 3.326 -8.206 1.00 0.00 H new ATOM 0 HE ARG A 25 6.595 3.831 -8.989 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.131 3.807 -9.817 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.393 4.581 -11.383 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.909 4.817 -10.999 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.530 5.151 -12.051 1.00 0.00 H new ATOM 392 N THR A 26 3.054 7.491 -4.887 1.00 0.00 N ATOM 393 CA THR A 26 2.642 8.864 -4.736 1.00 0.00 C ATOM 394 C THR A 26 2.641 9.286 -3.220 1.00 0.00 C ATOM 395 O THR A 26 2.506 10.472 -2.897 1.00 0.00 O ATOM 396 CB THR A 26 1.241 9.082 -5.382 1.00 0.00 C ATOM 397 OG1 THR A 26 1.225 8.491 -6.681 1.00 0.00 O ATOM 398 CG2 THR A 26 0.928 10.567 -5.550 1.00 0.00 C ATOM 0 H THR A 26 2.284 6.823 -4.929 1.00 0.00 H new ATOM 0 HA THR A 26 3.359 9.500 -5.255 1.00 0.00 H new ATOM 0 HB THR A 26 0.500 8.628 -4.725 1.00 0.00 H new ATOM 0 HG1 THR A 26 0.892 7.572 -6.618 1.00 0.00 H new ATOM 0 HG21 THR A 26 -0.057 10.682 -6.003 1.00 0.00 H new ATOM 0 HG22 THR A 26 0.938 11.053 -4.575 1.00 0.00 H new ATOM 0 HG23 THR A 26 1.679 11.027 -6.192 1.00 0.00 H new ATOM 406 N GLU A 27 2.663 8.311 -2.301 1.00 0.00 N ATOM 407 CA GLU A 27 2.836 8.602 -0.864 1.00 0.00 C ATOM 408 C GLU A 27 4.300 8.868 -0.552 1.00 0.00 C ATOM 409 O GLU A 27 4.621 9.757 0.224 1.00 0.00 O ATOM 410 CB GLU A 27 2.258 7.489 0.059 1.00 0.00 C ATOM 411 CG GLU A 27 0.745 7.451 0.061 1.00 0.00 C ATOM 412 CD GLU A 27 0.089 6.457 1.018 1.00 0.00 C ATOM 413 OE1 GLU A 27 0.599 6.237 2.108 1.00 0.00 O ATOM 414 OE2 GLU A 27 -1.030 5.979 0.702 1.00 0.00 O ATOM 0 H GLU A 27 2.564 7.320 -2.521 1.00 0.00 H new ATOM 0 HA GLU A 27 2.257 9.501 -0.650 1.00 0.00 H new ATOM 0 HB2 GLU A 27 2.640 6.521 -0.265 1.00 0.00 H new ATOM 0 HB3 GLU A 27 2.614 7.648 1.077 1.00 0.00 H new ATOM 0 HG2 GLU A 27 0.379 8.449 0.302 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.408 7.224 -0.950 1.00 0.00 H new ATOM 421 N GLY A 28 5.164 8.122 -1.194 1.00 0.00 N ATOM 422 CA GLY A 28 6.589 8.292 -0.999 1.00 0.00 C ATOM 423 C GLY A 28 7.275 6.969 -0.796 1.00 0.00 C ATOM 424 O GLY A 28 8.230 6.853 -0.033 1.00 0.00 O ATOM 0 H GLY A 28 4.909 7.390 -1.857 1.00 0.00 H new ATOM 0 HA2 GLY A 28 7.019 8.798 -1.864 1.00 0.00 H new ATOM 0 HA3 GLY A 28 6.766 8.932 -0.135 1.00 0.00 H new ATOM 428 N PHE A 29 6.778 5.966 -1.471 1.00 0.00 N ATOM 429 CA PHE A 29 7.300 4.636 -1.356 1.00 0.00 C ATOM 430 C PHE A 29 7.747 4.150 -2.706 1.00 0.00 C ATOM 431 O PHE A 29 7.166 4.534 -3.719 1.00 0.00 O ATOM 432 CB PHE A 29 6.232 3.689 -0.818 1.00 0.00 C ATOM 433 CG PHE A 29 5.784 3.987 0.572 1.00 0.00 C ATOM 434 CD1 PHE A 29 4.772 4.901 0.806 1.00 0.00 C ATOM 435 CD2 PHE A 29 6.355 3.332 1.642 1.00 0.00 C ATOM 436 CE1 PHE A 29 4.333 5.163 2.079 1.00 0.00 C ATOM 437 CE2 PHE A 29 5.934 3.581 2.924 1.00 0.00 C ATOM 438 CZ PHE A 29 4.915 4.502 3.149 1.00 0.00 C ATOM 0 H PHE A 29 5.995 6.053 -2.119 1.00 0.00 H new ATOM 0 HA PHE A 29 8.144 4.654 -0.667 1.00 0.00 H new ATOM 0 HB2 PHE A 29 5.367 3.724 -1.480 1.00 0.00 H new ATOM 0 HB3 PHE A 29 6.618 2.670 -0.851 1.00 0.00 H new ATOM 0 HD1 PHE A 29 4.320 5.417 -0.028 1.00 0.00 H new ATOM 0 HD2 PHE A 29 7.143 2.614 1.469 1.00 0.00 H new ATOM 0 HE1 PHE A 29 3.541 5.878 2.246 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.391 3.065 3.755 1.00 0.00 H new ATOM 0 HZ PHE A 29 4.578 4.701 4.156 1.00 0.00 H new ATOM 448 N PRO A 30 8.790 3.309 -2.747 1.00 0.00 N ATOM 449 CA PRO A 30 9.287 2.737 -3.995 1.00 0.00 C ATOM 450 C PRO A 30 8.220 1.916 -4.724 1.00 0.00 C ATOM 451 O PRO A 30 8.117 1.959 -5.957 1.00 0.00 O ATOM 452 CB PRO A 30 10.439 1.810 -3.559 1.00 0.00 C ATOM 453 CG PRO A 30 10.360 1.710 -2.070 1.00 0.00 C ATOM 454 CD PRO A 30 9.595 2.901 -1.584 1.00 0.00 C ATOM 0 HA PRO A 30 9.592 3.520 -4.689 1.00 0.00 H new ATOM 0 HB2 PRO A 30 10.342 0.827 -4.020 1.00 0.00 H new ATOM 0 HB3 PRO A 30 11.402 2.215 -3.870 1.00 0.00 H new ATOM 0 HG2 PRO A 30 9.863 0.787 -1.773 1.00 0.00 H new ATOM 0 HG3 PRO A 30 11.358 1.690 -1.633 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.965 2.649 -0.731 1.00 0.00 H new ATOM 0 HD3 PRO A 30 10.263 3.700 -1.262 1.00 0.00 H new ATOM 462 N THR A 31 7.416 1.186 -3.970 1.00 0.00 N ATOM 463 CA THR A 31 6.450 0.322 -4.564 1.00 0.00 C ATOM 464 C THR A 31 5.331 0.008 -3.555 1.00 0.00 C ATOM 465 O THR A 31 5.391 0.432 -2.386 1.00 0.00 O ATOM 466 CB THR A 31 7.153 -0.983 -5.064 1.00 0.00 C ATOM 467 OG1 THR A 31 6.231 -1.866 -5.728 1.00 0.00 O ATOM 468 CG2 THR A 31 7.849 -1.702 -3.905 1.00 0.00 C ATOM 0 H THR A 31 7.424 1.184 -2.950 1.00 0.00 H new ATOM 0 HA THR A 31 5.994 0.815 -5.422 1.00 0.00 H new ATOM 0 HB THR A 31 7.907 -0.688 -5.794 1.00 0.00 H new ATOM 0 HG1 THR A 31 6.706 -2.669 -6.028 1.00 0.00 H new ATOM 0 HG21 THR A 31 8.331 -2.607 -4.275 1.00 0.00 H new ATOM 0 HG22 THR A 31 8.599 -1.044 -3.467 1.00 0.00 H new ATOM 0 HG23 THR A 31 7.112 -1.968 -3.147 1.00 0.00 H new ATOM 476 N GLY A 32 4.340 -0.720 -4.004 1.00 0.00 N ATOM 477 CA GLY A 32 3.218 -1.081 -3.193 1.00 0.00 C ATOM 478 C GLY A 32 2.587 -2.341 -3.718 1.00 0.00 C ATOM 479 O GLY A 32 2.787 -2.687 -4.891 1.00 0.00 O ATOM 0 H GLY A 32 4.295 -1.081 -4.957 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.537 -1.227 -2.161 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.487 -0.273 -3.189 1.00 0.00 H new ATOM 483 N SER A 33 1.852 -3.017 -2.883 1.00 0.00 N ATOM 484 CA SER A 33 1.193 -4.254 -3.243 1.00 0.00 C ATOM 485 C SER A 33 -0.002 -4.466 -2.300 1.00 0.00 C ATOM 486 O SER A 33 -0.063 -3.868 -1.222 1.00 0.00 O ATOM 487 CB SER A 33 2.185 -5.429 -3.174 1.00 0.00 C ATOM 488 OG SER A 33 1.658 -6.606 -3.780 1.00 0.00 O ATOM 0 H SER A 33 1.687 -2.727 -1.919 1.00 0.00 H new ATOM 0 HA SER A 33 0.828 -4.201 -4.269 1.00 0.00 H new ATOM 0 HB2 SER A 33 3.114 -5.149 -3.671 1.00 0.00 H new ATOM 0 HB3 SER A 33 2.431 -5.636 -2.132 1.00 0.00 H new ATOM 0 HG SER A 33 2.317 -7.329 -3.718 1.00 0.00 H new ATOM 494 N CYS A 34 -0.910 -5.317 -2.678 1.00 0.00 N ATOM 495 CA CYS A 34 -2.143 -5.461 -1.958 1.00 0.00 C ATOM 496 C CYS A 34 -2.081 -6.607 -0.967 1.00 0.00 C ATOM 497 O CYS A 34 -1.283 -7.540 -1.113 1.00 0.00 O ATOM 498 CB CYS A 34 -3.293 -5.651 -2.929 1.00 0.00 C ATOM 499 SG CYS A 34 -3.442 -4.327 -4.193 1.00 0.00 S ATOM 0 H CYS A 34 -0.819 -5.928 -3.489 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.309 -4.548 -1.387 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.171 -6.608 -3.435 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.224 -5.705 -2.365 1.00 0.00 H new ATOM 504 N ASP A 35 -2.927 -6.524 0.024 1.00 0.00 N ATOM 505 CA ASP A 35 -2.989 -7.458 1.119 1.00 0.00 C ATOM 506 C ASP A 35 -4.443 -7.604 1.552 1.00 0.00 C ATOM 507 O ASP A 35 -5.274 -6.702 1.298 1.00 0.00 O ATOM 508 CB ASP A 35 -2.151 -6.859 2.239 1.00 0.00 C ATOM 509 CG ASP A 35 -2.145 -7.613 3.562 1.00 0.00 C ATOM 510 OD1 ASP A 35 -1.209 -8.408 3.793 1.00 0.00 O ATOM 511 OD2 ASP A 35 -3.022 -7.337 4.419 1.00 0.00 O ATOM 0 H ASP A 35 -3.618 -5.777 0.095 1.00 0.00 H new ATOM 0 HA ASP A 35 -2.613 -8.445 0.848 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -1.122 -6.777 1.889 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.506 -5.845 2.426 1.00 0.00 H new ATOM 516 N PHE A 36 -4.769 -8.699 2.173 1.00 0.00 N ATOM 517 CA PHE A 36 -6.095 -8.939 2.627 1.00 0.00 C ATOM 518 C PHE A 36 -6.001 -9.221 4.095 1.00 0.00 C ATOM 519 O PHE A 36 -5.519 -10.267 4.508 1.00 0.00 O ATOM 520 CB PHE A 36 -6.744 -10.137 1.891 1.00 0.00 C ATOM 521 CG PHE A 36 -8.247 -10.324 2.135 1.00 0.00 C ATOM 522 CD1 PHE A 36 -8.818 -10.126 3.393 1.00 0.00 C ATOM 523 CD2 PHE A 36 -9.074 -10.718 1.100 1.00 0.00 C ATOM 524 CE1 PHE A 36 -10.163 -10.314 3.608 1.00 0.00 C ATOM 525 CE2 PHE A 36 -10.431 -10.906 1.306 1.00 0.00 C ATOM 526 CZ PHE A 36 -10.977 -10.704 2.564 1.00 0.00 C ATOM 0 H PHE A 36 -4.113 -9.453 2.377 1.00 0.00 H new ATOM 0 HA PHE A 36 -6.724 -8.073 2.424 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -6.579 -10.016 0.820 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -6.228 -11.049 2.192 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -8.190 -9.818 4.216 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -8.657 -10.882 0.117 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -10.581 -10.157 4.591 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -11.064 -11.210 0.486 1.00 0.00 H new ATOM 0 HZ PHE A 36 -12.035 -10.851 2.726 1.00 0.00 H new ATOM 536 N HIS A 37 -6.428 -8.281 4.873 1.00 0.00 N ATOM 537 CA HIS A 37 -6.413 -8.449 6.301 1.00 0.00 C ATOM 538 C HIS A 37 -7.665 -7.805 6.874 1.00 0.00 C ATOM 539 O HIS A 37 -7.819 -7.661 8.083 1.00 0.00 O ATOM 540 CB HIS A 37 -5.137 -7.802 6.883 1.00 0.00 C ATOM 541 CG HIS A 37 -5.194 -6.321 7.087 1.00 0.00 C ATOM 542 ND1 HIS A 37 -5.424 -5.746 8.314 1.00 0.00 N ATOM 543 CD2 HIS A 37 -5.009 -5.307 6.232 1.00 0.00 C ATOM 544 CE1 HIS A 37 -5.372 -4.446 8.203 1.00 0.00 C ATOM 545 NE2 HIS A 37 -5.113 -4.140 6.950 1.00 0.00 N ATOM 0 H HIS A 37 -6.793 -7.385 4.550 1.00 0.00 H new ATOM 0 HA HIS A 37 -6.404 -9.507 6.565 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -4.917 -8.274 7.841 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -4.303 -8.027 6.218 1.00 0.00 H new ATOM 0 HD1 HIS A 37 -5.607 -6.256 9.178 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -4.814 -5.391 5.173 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -5.517 -3.739 9.007 1.00 0.00 H new ATOM 554 N VAL A 38 -8.533 -7.401 5.976 1.00 0.00 N ATOM 555 CA VAL A 38 -9.741 -6.671 6.295 1.00 0.00 C ATOM 556 C VAL A 38 -10.779 -7.022 5.290 1.00 0.00 C ATOM 557 O VAL A 38 -10.430 -7.498 4.231 1.00 0.00 O ATOM 558 CB VAL A 38 -9.543 -5.110 6.280 1.00 0.00 C ATOM 559 CG1 VAL A 38 -8.806 -4.614 7.510 1.00 0.00 C ATOM 560 CG2 VAL A 38 -8.779 -4.672 5.020 1.00 0.00 C ATOM 0 H VAL A 38 -8.417 -7.575 4.978 1.00 0.00 H new ATOM 0 HA VAL A 38 -10.034 -6.952 7.307 1.00 0.00 H new ATOM 0 HB VAL A 38 -10.539 -4.668 6.279 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -8.693 -3.531 7.455 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -9.373 -4.875 8.404 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -7.821 -5.079 7.557 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -8.653 -3.589 5.029 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -7.800 -5.151 5.003 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -9.342 -4.964 4.133 1.00 0.00 H new ATOM 570 N ALA A 39 -12.038 -6.783 5.620 1.00 0.00 N ATOM 571 CA ALA A 39 -13.145 -7.044 4.718 1.00 0.00 C ATOM 572 C ALA A 39 -13.096 -6.083 3.544 1.00 0.00 C ATOM 573 O ALA A 39 -13.683 -5.010 3.555 1.00 0.00 O ATOM 574 CB ALA A 39 -14.483 -6.971 5.446 1.00 0.00 C ATOM 0 H ALA A 39 -12.320 -6.402 6.523 1.00 0.00 H new ATOM 0 HA ALA A 39 -13.048 -8.060 4.334 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -15.291 -7.171 4.743 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -14.504 -7.713 6.244 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -14.611 -5.976 5.873 1.00 0.00 H new ATOM 580 N GLY A 40 -12.300 -6.453 2.607 1.00 0.00 N ATOM 581 CA GLY A 40 -12.052 -5.699 1.450 1.00 0.00 C ATOM 582 C GLY A 40 -10.674 -6.035 0.982 1.00 0.00 C ATOM 583 O GLY A 40 -10.249 -7.179 1.116 1.00 0.00 O ATOM 0 H GLY A 40 -11.784 -7.332 2.635 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -12.786 -5.929 0.678 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -12.136 -4.633 1.662 1.00 0.00 H new ATOM 587 N ARG A 41 -9.960 -5.071 0.469 1.00 0.00 N ATOM 588 CA ARG A 41 -8.602 -5.285 0.011 1.00 0.00 C ATOM 589 C ARG A 41 -7.763 -4.089 0.356 1.00 0.00 C ATOM 590 O ARG A 41 -8.035 -2.988 -0.120 1.00 0.00 O ATOM 591 CB ARG A 41 -8.552 -5.591 -1.495 1.00 0.00 C ATOM 592 CG ARG A 41 -9.140 -6.941 -1.837 1.00 0.00 C ATOM 593 CD ARG A 41 -9.083 -7.332 -3.299 1.00 0.00 C ATOM 594 NE ARG A 41 -7.705 -7.531 -3.772 1.00 0.00 N ATOM 595 CZ ARG A 41 -7.228 -8.611 -4.418 1.00 0.00 C ATOM 596 NH1 ARG A 41 -7.987 -9.699 -4.581 1.00 0.00 N ATOM 597 NH2 ARG A 41 -5.979 -8.593 -4.893 1.00 0.00 N ATOM 0 H ARG A 41 -10.296 -4.115 0.354 1.00 0.00 H new ATOM 0 HA ARG A 41 -8.196 -6.160 0.520 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -9.094 -4.816 -2.037 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -7.517 -5.554 -1.835 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -8.618 -7.702 -1.256 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -10.182 -6.954 -1.517 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -9.652 -8.249 -3.450 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -9.562 -6.558 -3.898 1.00 0.00 H new ATOM 0 HE ARG A 41 -7.044 -6.775 -3.593 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -8.939 -9.717 -4.214 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -7.615 -10.512 -5.072 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -5.396 -7.766 -4.764 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -5.608 -9.407 -5.384 1.00 0.00 H new ATOM 611 N LYS A 42 -6.732 -4.303 1.145 1.00 0.00 N ATOM 612 CA LYS A 42 -5.945 -3.233 1.669 1.00 0.00 C ATOM 613 C LYS A 42 -4.644 -3.106 0.895 1.00 0.00 C ATOM 614 O LYS A 42 -4.094 -4.082 0.436 1.00 0.00 O ATOM 615 CB LYS A 42 -5.711 -3.467 3.188 1.00 0.00 C ATOM 616 CG LYS A 42 -4.844 -2.426 3.910 1.00 0.00 C ATOM 617 CD LYS A 42 -5.334 -0.989 3.753 1.00 0.00 C ATOM 618 CE LYS A 42 -4.468 -0.058 4.587 1.00 0.00 C ATOM 619 NZ LYS A 42 -4.714 1.392 4.295 1.00 0.00 N ATOM 0 H LYS A 42 -6.424 -5.231 1.436 1.00 0.00 H new ATOM 0 HA LYS A 42 -6.473 -2.287 1.552 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -6.682 -3.506 3.682 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -5.249 -4.446 3.316 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -4.808 -2.672 4.971 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -3.824 -2.494 3.532 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -5.296 -0.694 2.704 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -6.375 -0.913 4.068 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -4.655 -0.247 5.644 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -3.418 -0.286 4.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -3.806 1.898 4.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -5.199 1.484 3.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -5.308 1.801 5.045 1.00 0.00 H new ATOM 633 N CYS A 43 -4.225 -1.895 0.701 1.00 0.00 N ATOM 634 CA CYS A 43 -2.984 -1.583 0.040 1.00 0.00 C ATOM 635 C CYS A 43 -1.900 -1.408 1.071 1.00 0.00 C ATOM 636 O CYS A 43 -2.171 -0.903 2.202 1.00 0.00 O ATOM 637 CB CYS A 43 -3.176 -0.298 -0.754 1.00 0.00 C ATOM 638 SG CYS A 43 -1.710 0.440 -1.535 1.00 0.00 S ATOM 0 H CYS A 43 -4.745 -1.071 1.003 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.693 -2.389 -0.634 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -3.910 -0.493 -1.536 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.611 0.446 -0.087 1.00 0.00 H new ATOM 643 N TYR A 44 -0.727 -1.872 0.738 1.00 0.00 N ATOM 644 CA TYR A 44 0.433 -1.734 1.542 1.00 0.00 C ATOM 645 C TYR A 44 1.605 -1.335 0.703 1.00 0.00 C ATOM 646 O TYR A 44 1.822 -1.846 -0.387 1.00 0.00 O ATOM 647 CB TYR A 44 0.763 -3.004 2.261 1.00 0.00 C ATOM 648 CG TYR A 44 -0.083 -3.295 3.455 1.00 0.00 C ATOM 649 CD1 TYR A 44 0.369 -2.995 4.724 1.00 0.00 C ATOM 650 CD2 TYR A 44 -1.307 -3.888 3.323 1.00 0.00 C ATOM 651 CE1 TYR A 44 -0.378 -3.285 5.827 1.00 0.00 C ATOM 652 CE2 TYR A 44 -2.075 -4.176 4.412 1.00 0.00 C ATOM 653 CZ TYR A 44 -1.596 -3.870 5.672 1.00 0.00 C ATOM 654 OH TYR A 44 -2.327 -4.186 6.777 1.00 0.00 O ATOM 0 H TYR A 44 -0.558 -2.373 -0.134 1.00 0.00 H new ATOM 0 HA TYR A 44 0.221 -0.960 2.280 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.672 -3.834 1.560 1.00 0.00 H new ATOM 0 HB3 TYR A 44 1.806 -2.965 2.575 1.00 0.00 H new ATOM 0 HD1 TYR A 44 1.332 -2.522 4.846 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -1.673 -4.133 2.337 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -0.006 -3.053 6.814 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -3.044 -4.637 4.292 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.207 -3.758 6.721 1.00 0.00 H new ATOM 664 N CYS A 45 2.361 -0.472 1.227 1.00 0.00 N ATOM 665 CA CYS A 45 3.493 0.058 0.575 1.00 0.00 C ATOM 666 C CYS A 45 4.724 -0.690 1.008 1.00 0.00 C ATOM 667 O CYS A 45 4.887 -0.996 2.186 1.00 0.00 O ATOM 668 CB CYS A 45 3.603 1.514 0.936 1.00 0.00 C ATOM 669 SG CYS A 45 2.107 2.468 0.564 1.00 0.00 S ATOM 0 H CYS A 45 2.211 -0.092 2.162 1.00 0.00 H new ATOM 0 HA CYS A 45 3.396 -0.045 -0.506 1.00 0.00 H new ATOM 0 HB2 CYS A 45 3.824 1.600 2.000 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.445 1.950 0.399 1.00 0.00 H new ATOM 674 N TYR A 46 5.581 -0.991 0.080 1.00 0.00 N ATOM 675 CA TYR A 46 6.776 -1.716 0.385 1.00 0.00 C ATOM 676 C TYR A 46 7.967 -0.837 0.294 1.00 0.00 C ATOM 677 O TYR A 46 8.100 -0.046 -0.637 1.00 0.00 O ATOM 678 CB TYR A 46 6.943 -2.955 -0.483 1.00 0.00 C ATOM 679 CG TYR A 46 6.010 -4.089 -0.149 1.00 0.00 C ATOM 680 CD1 TYR A 46 6.505 -5.260 0.391 1.00 0.00 C ATOM 681 CD2 TYR A 46 4.644 -3.994 -0.375 1.00 0.00 C ATOM 682 CE1 TYR A 46 5.674 -6.311 0.690 1.00 0.00 C ATOM 683 CE2 TYR A 46 3.801 -5.029 -0.073 1.00 0.00 C ATOM 684 CZ TYR A 46 4.318 -6.194 0.459 1.00 0.00 C ATOM 685 OH TYR A 46 3.479 -7.251 0.744 1.00 0.00 O ATOM 0 H TYR A 46 5.473 -0.743 -0.903 1.00 0.00 H new ATOM 0 HA TYR A 46 6.682 -2.064 1.414 1.00 0.00 H new ATOM 0 HB2 TYR A 46 6.793 -2.674 -1.525 1.00 0.00 H new ATOM 0 HB3 TYR A 46 7.970 -3.309 -0.393 1.00 0.00 H new ATOM 0 HD1 TYR A 46 7.564 -5.350 0.581 1.00 0.00 H new ATOM 0 HD2 TYR A 46 4.239 -3.086 -0.797 1.00 0.00 H new ATOM 0 HE1 TYR A 46 6.078 -7.223 1.103 1.00 0.00 H new ATOM 0 HE2 TYR A 46 2.740 -4.935 -0.249 1.00 0.00 H new ATOM 0 HH TYR A 46 2.556 -7.005 0.525 1.00 0.00 H new ATOM 695 N LYS A 47 8.820 -0.959 1.265 1.00 0.00 N ATOM 696 CA LYS A 47 10.020 -0.179 1.325 1.00 0.00 C ATOM 697 C LYS A 47 11.118 -0.994 1.982 1.00 0.00 C ATOM 698 O LYS A 47 10.835 -1.829 2.863 1.00 0.00 O ATOM 699 CB LYS A 47 9.791 1.157 2.076 1.00 0.00 C ATOM 700 CG LYS A 47 9.270 1.012 3.502 1.00 0.00 C ATOM 701 CD LYS A 47 9.178 2.355 4.204 1.00 0.00 C ATOM 702 CE LYS A 47 8.746 2.191 5.654 1.00 0.00 C ATOM 703 NZ LYS A 47 9.756 1.437 6.460 1.00 0.00 N ATOM 0 H LYS A 47 8.703 -1.607 2.044 1.00 0.00 H new ATOM 0 HA LYS A 47 10.323 0.076 0.310 1.00 0.00 H new ATOM 0 HB2 LYS A 47 10.731 1.708 2.103 1.00 0.00 H new ATOM 0 HB3 LYS A 47 9.084 1.761 1.506 1.00 0.00 H new ATOM 0 HG2 LYS A 47 8.287 0.542 3.484 1.00 0.00 H new ATOM 0 HG3 LYS A 47 9.929 0.351 4.065 1.00 0.00 H new ATOM 0 HD2 LYS A 47 10.145 2.856 4.165 1.00 0.00 H new ATOM 0 HD3 LYS A 47 8.467 2.994 3.680 1.00 0.00 H new ATOM 0 HE2 LYS A 47 8.589 3.174 6.098 1.00 0.00 H new ATOM 0 HE3 LYS A 47 7.790 1.668 5.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 9.471 1.436 7.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 9.814 0.457 6.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 10.686 1.893 6.365 1.00 0.00 H new ATOM 717 N PRO A 48 12.357 -0.814 1.553 1.00 0.00 N ATOM 718 CA PRO A 48 13.482 -1.530 2.114 1.00 0.00 C ATOM 719 C PRO A 48 13.873 -1.017 3.500 1.00 0.00 C ATOM 720 O PRO A 48 14.068 0.178 3.727 1.00 0.00 O ATOM 721 CB PRO A 48 14.611 -1.282 1.107 1.00 0.00 C ATOM 722 CG PRO A 48 14.272 0.019 0.471 1.00 0.00 C ATOM 723 CD PRO A 48 12.771 0.099 0.459 1.00 0.00 C ATOM 0 HA PRO A 48 13.254 -2.586 2.261 1.00 0.00 H new ATOM 0 HB2 PRO A 48 15.581 -1.240 1.602 1.00 0.00 H new ATOM 0 HB3 PRO A 48 14.665 -2.082 0.368 1.00 0.00 H new ATOM 0 HG2 PRO A 48 14.702 0.850 1.030 1.00 0.00 H new ATOM 0 HG3 PRO A 48 14.673 0.074 -0.541 1.00 0.00 H new ATOM 0 HD2 PRO A 48 12.424 1.117 0.635 1.00 0.00 H new ATOM 0 HD3 PRO A 48 12.362 -0.216 -0.501 1.00 0.00 H new ATOM 731 N CYS A 49 13.883 -1.919 4.403 1.00 0.00 N ATOM 732 CA CYS A 49 14.398 -1.730 5.726 1.00 0.00 C ATOM 733 C CYS A 49 15.559 -2.696 5.836 1.00 0.00 C ATOM 734 O CYS A 49 15.695 -3.539 4.942 1.00 0.00 O ATOM 735 CB CYS A 49 13.308 -2.068 6.744 1.00 0.00 C ATOM 736 SG CYS A 49 11.839 -1.004 6.673 1.00 0.00 S ATOM 0 H CYS A 49 13.518 -2.858 4.245 1.00 0.00 H new ATOM 0 HA CYS A 49 14.714 -0.705 5.918 1.00 0.00 H new ATOM 0 HB2 CYS A 49 12.998 -3.102 6.592 1.00 0.00 H new ATOM 0 HB3 CYS A 49 13.735 -2.007 7.745 1.00 0.00 H new ATOM 741 N PRO A 50 16.436 -2.595 6.841 1.00 0.00 N ATOM 742 CA PRO A 50 17.527 -3.561 7.011 1.00 0.00 C ATOM 743 C PRO A 50 16.964 -4.937 7.359 1.00 0.00 C ATOM 744 O PRO A 50 16.861 -5.811 6.458 1.00 0.00 O ATOM 745 CB PRO A 50 18.342 -2.994 8.192 1.00 0.00 C ATOM 746 CG PRO A 50 17.896 -1.579 8.331 1.00 0.00 C ATOM 747 CD PRO A 50 16.469 -1.553 7.879 1.00 0.00 C ATOM 748 OXT PRO A 50 16.526 -5.117 8.500 1.00 0.00 O ATOM 0 HA PRO A 50 18.127 -3.689 6.110 1.00 0.00 H new ATOM 0 HB2 PRO A 50 18.155 -3.557 9.106 1.00 0.00 H new ATOM 0 HB3 PRO A 50 19.413 -3.052 7.995 1.00 0.00 H new ATOM 0 HG2 PRO A 50 17.985 -1.241 9.363 1.00 0.00 H new ATOM 0 HG3 PRO A 50 18.510 -0.914 7.724 1.00 0.00 H new ATOM 0 HD2 PRO A 50 15.782 -1.774 8.696 1.00 0.00 H new ATOM 0 HD3 PRO A 50 16.188 -0.578 7.482 1.00 0.00 H new