USER MOD reduce.3.24.130724 H: found=0, std=0, add=343, rem=0, adj=16 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= 0.102 K(o=1.3,f=-4.7!) USER MOD Set 1.2: A 44 TYR OH : rot -53:sc= 1.2 USER MOD Set 2.1: A 21 LYS NZ :NH3+ 168:sc= 1.22 (180deg=-0.00275) USER MOD Set 2.2: A 31 THR OG1 : rot -170:sc= 0.916 USER MOD Set 3.1: A 16 ASN : amide:sc= 0.0771 K(o=0.33,f=-1.8!) USER MOD Set 3.2: A 18 THR OG1 : rot 90:sc= 0.25 USER MOD Single : A 1 ARG N :NH3+ 159:sc= 2.16 (180deg=0.684) USER MOD Single : A 2 MET CE :methyl -162:sc= -0.0954 (180deg=-0.503) USER MOD Single : A 4 LYS NZ :NH3+ -170:sc= 1.21 (180deg=0.797) USER MOD Single : A 5 THR OG1 : rot 100:sc= -0.54 USER MOD Single : A 7 SER OG : rot -87:sc= 1.57 USER MOD Single : A 9 LYS NZ :NH3+ -132:sc= -0.277 (180deg=-1.84) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0.706 K(o=0.71,f=-3.6!) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 22 ASN : amide:sc= 0.419 K(o=0.42,f=-4.9!) USER MOD Single : A 26 THR OG1 : rot 83:sc= 1.25 USER MOD Single : A 33 SER OG : rot 1:sc= 0.892 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 TYR OH : rot 180:sc= -0.436 USER MOD Single : A 47 LYS NZ :NH3+ 176:sc= 0.0422 (180deg=0.0269) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 14.924 -6.225 4.695 1.00 0.00 N ATOM 2 CA ARG A 1 13.522 -6.473 5.078 1.00 0.00 C ATOM 3 C ARG A 1 12.555 -5.705 4.203 1.00 0.00 C ATOM 4 O ARG A 1 12.881 -4.647 3.683 1.00 0.00 O ATOM 5 CB ARG A 1 13.271 -6.130 6.550 1.00 0.00 C ATOM 6 CG ARG A 1 13.845 -7.118 7.548 1.00 0.00 C ATOM 7 CD ARG A 1 13.734 -6.579 8.965 1.00 0.00 C ATOM 8 NE ARG A 1 14.109 -7.596 9.981 1.00 0.00 N ATOM 9 CZ ARG A 1 15.222 -7.561 10.753 1.00 0.00 C ATOM 10 NH1 ARG A 1 16.173 -6.667 10.525 1.00 0.00 N ATOM 11 NH2 ARG A 1 15.390 -8.470 11.724 1.00 0.00 N ATOM 0 H1 ARG A 1 15.548 -6.458 5.493 1.00 0.00 H new ATOM 0 H2 ARG A 1 15.171 -6.819 3.878 1.00 0.00 H new ATOM 0 H3 ARG A 1 15.043 -5.223 4.443 1.00 0.00 H new ATOM 0 HA ARG A 1 13.346 -7.539 4.932 1.00 0.00 H new ATOM 0 HB2 ARG A 1 13.691 -5.145 6.754 1.00 0.00 H new ATOM 0 HB3 ARG A 1 12.196 -6.057 6.712 1.00 0.00 H new ATOM 0 HG2 ARG A 1 13.315 -8.068 7.473 1.00 0.00 H new ATOM 0 HG3 ARG A 1 14.890 -7.316 7.310 1.00 0.00 H new ATOM 0 HD2 ARG A 1 14.378 -5.706 9.072 1.00 0.00 H new ATOM 0 HD3 ARG A 1 12.712 -6.246 9.147 1.00 0.00 H new ATOM 0 HE ARG A 1 13.476 -8.386 10.108 1.00 0.00 H new ATOM 0 HH11 ARG A 1 16.071 -5.997 9.763 1.00 0.00 H new ATOM 0 HH12 ARG A 1 17.007 -6.649 11.112 1.00 0.00 H new ATOM 0 HH21 ARG A 1 14.681 -9.186 11.880 1.00 0.00 H new ATOM 0 HH22 ARG A 1 16.227 -8.445 12.306 1.00 0.00 H new ATOM 27 N MET A 2 11.370 -6.256 4.040 1.00 0.00 N ATOM 28 CA MET A 2 10.296 -5.600 3.330 1.00 0.00 C ATOM 29 C MET A 2 9.335 -5.073 4.329 1.00 0.00 C ATOM 30 O MET A 2 8.676 -5.826 5.029 1.00 0.00 O ATOM 31 CB MET A 2 9.589 -6.545 2.359 1.00 0.00 C ATOM 32 CG MET A 2 10.431 -6.918 1.161 1.00 0.00 C ATOM 33 SD MET A 2 9.606 -8.049 0.022 1.00 0.00 S ATOM 34 CE MET A 2 9.306 -9.476 1.068 1.00 0.00 C ATOM 0 H MET A 2 11.125 -7.178 4.400 1.00 0.00 H new ATOM 0 HA MET A 2 10.711 -4.789 2.731 1.00 0.00 H new ATOM 0 HB2 MET A 2 9.305 -7.453 2.890 1.00 0.00 H new ATOM 0 HB3 MET A 2 8.668 -6.076 2.014 1.00 0.00 H new ATOM 0 HG2 MET A 2 10.705 -6.010 0.623 1.00 0.00 H new ATOM 0 HG3 MET A 2 11.358 -7.376 1.507 1.00 0.00 H new ATOM 0 HE1 MET A 2 9.105 -10.348 0.445 1.00 0.00 H new ATOM 0 HE2 MET A 2 10.184 -9.666 1.685 1.00 0.00 H new ATOM 0 HE3 MET A 2 8.447 -9.282 1.710 1.00 0.00 H new ATOM 44 N CYS A 3 9.332 -3.804 4.453 1.00 0.00 N ATOM 45 CA CYS A 3 8.448 -3.132 5.348 1.00 0.00 C ATOM 46 C CYS A 3 7.135 -2.881 4.680 1.00 0.00 C ATOM 47 O CYS A 3 7.073 -2.160 3.674 1.00 0.00 O ATOM 48 CB CYS A 3 9.053 -1.823 5.815 1.00 0.00 C ATOM 49 SG CYS A 3 10.194 -1.930 7.204 1.00 0.00 S ATOM 0 H CYS A 3 9.950 -3.183 3.931 1.00 0.00 H new ATOM 0 HA CYS A 3 8.289 -3.768 6.218 1.00 0.00 H new ATOM 0 HB2 CYS A 3 9.577 -1.368 4.975 1.00 0.00 H new ATOM 0 HB3 CYS A 3 8.242 -1.148 6.088 1.00 0.00 H new ATOM 54 N LYS A 4 6.103 -3.484 5.217 1.00 0.00 N ATOM 55 CA LYS A 4 4.784 -3.321 4.704 1.00 0.00 C ATOM 56 C LYS A 4 4.098 -2.220 5.527 1.00 0.00 C ATOM 57 O LYS A 4 3.823 -2.391 6.705 1.00 0.00 O ATOM 58 CB LYS A 4 4.039 -4.673 4.791 1.00 0.00 C ATOM 59 CG LYS A 4 2.758 -4.716 3.996 1.00 0.00 C ATOM 60 CD LYS A 4 2.126 -6.110 3.913 1.00 0.00 C ATOM 61 CE LYS A 4 1.577 -6.624 5.235 1.00 0.00 C ATOM 62 NZ LYS A 4 0.970 -7.980 5.083 1.00 0.00 N ATOM 0 H LYS A 4 6.165 -4.103 6.026 1.00 0.00 H new ATOM 0 HA LYS A 4 4.787 -3.021 3.656 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.700 -5.465 4.439 1.00 0.00 H new ATOM 0 HB3 LYS A 4 3.814 -4.886 5.836 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.041 -4.028 4.444 1.00 0.00 H new ATOM 0 HG3 LYS A 4 2.956 -4.357 2.986 1.00 0.00 H new ATOM 0 HD2 LYS A 4 1.319 -6.088 3.181 1.00 0.00 H new ATOM 0 HD3 LYS A 4 2.872 -6.814 3.544 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.378 -6.663 5.973 1.00 0.00 H new ATOM 0 HE3 LYS A 4 0.828 -5.929 5.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 0.458 -8.231 5.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.309 -7.976 4.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 1.720 -8.679 4.910 1.00 0.00 H new ATOM 76 N THR A 5 3.880 -1.098 4.896 1.00 0.00 N ATOM 77 CA THR A 5 3.343 0.094 5.516 1.00 0.00 C ATOM 78 C THR A 5 1.908 0.367 5.006 1.00 0.00 C ATOM 79 O THR A 5 1.679 0.294 3.828 1.00 0.00 O ATOM 80 CB THR A 5 4.273 1.247 5.108 1.00 0.00 C ATOM 81 OG1 THR A 5 5.621 0.921 5.516 1.00 0.00 O ATOM 82 CG2 THR A 5 3.852 2.570 5.702 1.00 0.00 C ATOM 0 H THR A 5 4.076 -0.979 3.902 1.00 0.00 H new ATOM 0 HA THR A 5 3.291 -0.015 6.599 1.00 0.00 H new ATOM 0 HB THR A 5 4.217 1.362 4.025 1.00 0.00 H new ATOM 0 HG1 THR A 5 6.123 0.583 4.745 1.00 0.00 H new ATOM 0 HG21 THR A 5 4.543 3.349 5.381 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.845 2.817 5.364 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.863 2.500 6.790 1.00 0.00 H new ATOM 90 N PRO A 6 0.933 0.653 5.890 1.00 0.00 N ATOM 91 CA PRO A 6 -0.446 0.917 5.466 1.00 0.00 C ATOM 92 C PRO A 6 -0.597 2.276 4.778 1.00 0.00 C ATOM 93 O PRO A 6 -0.304 3.312 5.376 1.00 0.00 O ATOM 94 CB PRO A 6 -1.262 0.889 6.774 1.00 0.00 C ATOM 95 CG PRO A 6 -0.296 0.569 7.877 1.00 0.00 C ATOM 96 CD PRO A 6 1.095 0.770 7.339 1.00 0.00 C ATOM 0 HA PRO A 6 -0.779 0.182 4.733 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -1.745 1.850 6.949 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -2.052 0.140 6.722 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -0.470 1.215 8.738 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -0.430 -0.458 8.217 1.00 0.00 H new ATOM 0 HD2 PRO A 6 1.494 1.745 7.619 1.00 0.00 H new ATOM 0 HD3 PRO A 6 1.785 0.020 7.726 1.00 0.00 H new ATOM 104 N SER A 7 -1.028 2.243 3.532 1.00 0.00 N ATOM 105 CA SER A 7 -1.248 3.430 2.718 1.00 0.00 C ATOM 106 C SER A 7 -2.342 4.312 3.327 1.00 0.00 C ATOM 107 O SER A 7 -3.340 3.784 3.917 1.00 0.00 O ATOM 108 CB SER A 7 -1.688 2.953 1.365 1.00 0.00 C ATOM 109 OG SER A 7 -0.902 1.847 0.993 1.00 0.00 O ATOM 0 H SER A 7 -1.241 1.373 3.044 1.00 0.00 H new ATOM 0 HA SER A 7 -0.336 4.024 2.659 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.742 2.676 1.388 1.00 0.00 H new ATOM 0 HB3 SER A 7 -1.584 3.753 0.632 1.00 0.00 H new ATOM 0 HG SER A 7 -0.085 2.160 0.551 1.00 0.00 H new ATOM 115 N GLY A 8 -2.200 5.614 3.164 1.00 0.00 N ATOM 116 CA GLY A 8 -3.118 6.532 3.768 1.00 0.00 C ATOM 117 C GLY A 8 -3.990 7.269 2.776 1.00 0.00 C ATOM 118 O GLY A 8 -5.107 7.649 3.106 1.00 0.00 O ATOM 0 H GLY A 8 -1.456 6.049 2.618 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -3.756 5.987 4.464 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -2.556 7.260 4.354 1.00 0.00 H new ATOM 122 N LYS A 9 -3.517 7.451 1.551 1.00 0.00 N ATOM 123 CA LYS A 9 -4.272 8.217 0.582 1.00 0.00 C ATOM 124 C LYS A 9 -4.831 7.347 -0.500 1.00 0.00 C ATOM 125 O LYS A 9 -5.207 7.807 -1.596 1.00 0.00 O ATOM 126 CB LYS A 9 -3.429 9.272 0.015 1.00 0.00 C ATOM 127 CG LYS A 9 -2.315 8.808 -0.782 1.00 0.00 C ATOM 128 CD LYS A 9 -1.624 9.969 -1.236 1.00 0.00 C ATOM 129 CE LYS A 9 -0.889 9.641 -2.470 1.00 0.00 C ATOM 130 NZ LYS A 9 0.029 10.730 -2.860 1.00 0.00 N ATOM 0 H LYS A 9 -2.628 7.083 1.212 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.118 8.673 1.097 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.051 9.920 -0.602 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.042 9.883 0.830 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -1.656 8.171 -0.192 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -2.664 8.211 -1.625 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -2.330 10.778 -1.423 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.933 10.320 -0.469 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.322 8.721 -2.324 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.597 9.454 -3.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -0.094 10.943 -3.871 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -0.182 11.580 -2.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.011 10.435 -2.686 1.00 0.00 H new ATOM 193 N TYR A 13 -10.882 -0.151 -4.186 1.00 0.00 N ATOM 194 CA TYR A 13 -10.585 -1.478 -3.733 1.00 0.00 C ATOM 195 C TYR A 13 -9.224 -1.902 -4.242 1.00 0.00 C ATOM 196 O TYR A 13 -8.931 -1.786 -5.438 1.00 0.00 O ATOM 197 CB TYR A 13 -11.648 -2.448 -4.221 1.00 0.00 C ATOM 198 CG TYR A 13 -12.345 -3.151 -3.104 1.00 0.00 C ATOM 199 CD1 TYR A 13 -11.938 -4.406 -2.691 1.00 0.00 C ATOM 200 CD2 TYR A 13 -13.401 -2.550 -2.446 1.00 0.00 C ATOM 201 CE1 TYR A 13 -12.565 -5.045 -1.651 1.00 0.00 C ATOM 202 CE2 TYR A 13 -14.038 -3.179 -1.407 1.00 0.00 C ATOM 203 CZ TYR A 13 -13.615 -4.432 -1.010 1.00 0.00 C ATOM 204 OH TYR A 13 -14.233 -5.068 0.033 1.00 0.00 O ATOM 0 HA TYR A 13 -10.576 -1.486 -2.643 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -12.382 -1.906 -4.817 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -11.186 -3.186 -4.877 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -11.114 -4.891 -3.194 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -13.730 -1.569 -2.755 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -12.235 -6.025 -1.338 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -14.864 -2.698 -0.903 1.00 0.00 H new ATOM 0 HH TYR A 13 -14.955 -4.503 0.379 1.00 0.00 H new ATOM 214 N CYS A 14 -8.395 -2.405 -3.361 1.00 0.00 N ATOM 215 CA CYS A 14 -7.062 -2.801 -3.747 1.00 0.00 C ATOM 216 C CYS A 14 -7.080 -4.220 -4.338 1.00 0.00 C ATOM 217 O CYS A 14 -6.665 -5.193 -3.709 1.00 0.00 O ATOM 218 CB CYS A 14 -6.082 -2.697 -2.560 1.00 0.00 C ATOM 219 SG CYS A 14 -4.341 -2.386 -3.020 1.00 0.00 S ATOM 0 H CYS A 14 -8.617 -2.550 -2.376 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.708 -2.115 -4.517 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -6.417 -1.896 -1.901 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.131 -3.622 -1.986 1.00 0.00 H new ATOM 224 N VAL A 15 -7.696 -4.347 -5.476 1.00 0.00 N ATOM 225 CA VAL A 15 -7.683 -5.597 -6.212 1.00 0.00 C ATOM 226 C VAL A 15 -6.489 -5.630 -7.163 1.00 0.00 C ATOM 227 O VAL A 15 -5.967 -6.683 -7.489 1.00 0.00 O ATOM 228 CB VAL A 15 -9.014 -5.846 -6.986 1.00 0.00 C ATOM 229 CG1 VAL A 15 -10.169 -6.023 -6.011 1.00 0.00 C ATOM 230 CG2 VAL A 15 -9.318 -4.705 -7.958 1.00 0.00 C ATOM 0 H VAL A 15 -8.221 -3.598 -5.926 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.588 -6.404 -5.486 1.00 0.00 H new ATOM 0 HB VAL A 15 -8.893 -6.760 -7.567 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -11.091 -6.196 -6.566 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -9.970 -6.877 -5.363 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -10.274 -5.123 -5.404 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -10.252 -4.911 -8.480 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -9.410 -3.770 -7.405 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -8.508 -4.619 -8.683 1.00 0.00 H new ATOM 240 N ASN A 16 -6.036 -4.456 -7.550 1.00 0.00 N ATOM 241 CA ASN A 16 -4.914 -4.322 -8.455 1.00 0.00 C ATOM 242 C ASN A 16 -3.746 -3.687 -7.745 1.00 0.00 C ATOM 243 O ASN A 16 -3.806 -2.518 -7.325 1.00 0.00 O ATOM 244 CB ASN A 16 -5.313 -3.525 -9.719 1.00 0.00 C ATOM 245 CG ASN A 16 -4.136 -3.183 -10.646 1.00 0.00 C ATOM 246 OD1 ASN A 16 -3.114 -3.869 -10.684 1.00 0.00 O ATOM 247 ND2 ASN A 16 -4.288 -2.126 -11.416 1.00 0.00 N ATOM 0 H ASN A 16 -6.435 -3.568 -7.246 1.00 0.00 H new ATOM 0 HA ASN A 16 -4.610 -5.316 -8.783 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -6.048 -4.101 -10.281 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -5.800 -2.599 -9.412 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.548 -1.857 -12.065 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -5.145 -1.576 -11.364 1.00 0.00 H new ATOM 254 N ASN A 17 -2.685 -4.462 -7.630 1.00 0.00 N ATOM 255 CA ASN A 17 -1.446 -4.072 -6.948 1.00 0.00 C ATOM 256 C ASN A 17 -0.843 -2.818 -7.544 1.00 0.00 C ATOM 257 O ASN A 17 -0.237 -2.040 -6.845 1.00 0.00 O ATOM 258 CB ASN A 17 -0.414 -5.212 -6.998 1.00 0.00 C ATOM 259 CG ASN A 17 -0.832 -6.437 -6.201 1.00 0.00 C ATOM 260 OD1 ASN A 17 -1.482 -6.336 -5.168 1.00 0.00 O ATOM 261 ND2 ASN A 17 -0.485 -7.601 -6.687 1.00 0.00 N ATOM 0 H ASN A 17 -2.650 -5.406 -8.015 1.00 0.00 H new ATOM 0 HA ASN A 17 -1.708 -3.864 -5.910 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -0.252 -5.501 -8.036 1.00 0.00 H new ATOM 0 HB3 ASN A 17 0.539 -4.847 -6.616 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -0.756 -8.457 -6.203 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.057 -7.652 -7.550 1.00 0.00 H new ATOM 268 N THR A 18 -1.040 -2.619 -8.831 1.00 0.00 N ATOM 269 CA THR A 18 -0.509 -1.469 -9.536 1.00 0.00 C ATOM 270 C THR A 18 -1.187 -0.143 -9.046 1.00 0.00 C ATOM 271 O THR A 18 -0.569 0.915 -9.063 1.00 0.00 O ATOM 272 CB THR A 18 -0.749 -1.660 -11.041 1.00 0.00 C ATOM 273 OG1 THR A 18 -0.340 -2.993 -11.389 1.00 0.00 O ATOM 274 CG2 THR A 18 0.064 -0.662 -11.859 1.00 0.00 C ATOM 0 H THR A 18 -1.576 -3.254 -9.422 1.00 0.00 H new ATOM 0 HA THR A 18 0.559 -1.389 -9.334 1.00 0.00 H new ATOM 0 HB THR A 18 -1.805 -1.499 -11.259 1.00 0.00 H new ATOM 0 HG1 THR A 18 -1.099 -3.604 -11.290 1.00 0.00 H new ATOM 0 HG21 THR A 18 -0.126 -0.821 -12.920 1.00 0.00 H new ATOM 0 HG22 THR A 18 -0.225 0.353 -11.587 1.00 0.00 H new ATOM 0 HG23 THR A 18 1.125 -0.804 -11.655 1.00 0.00 H new ATOM 282 N ASN A 19 -2.440 -0.228 -8.556 1.00 0.00 N ATOM 283 CA ASN A 19 -3.151 0.963 -8.059 1.00 0.00 C ATOM 284 C ASN A 19 -2.520 1.352 -6.755 1.00 0.00 C ATOM 285 O ASN A 19 -2.168 2.511 -6.542 1.00 0.00 O ATOM 286 CB ASN A 19 -4.659 0.673 -7.844 1.00 0.00 C ATOM 287 CG ASN A 19 -5.478 1.887 -7.356 1.00 0.00 C ATOM 288 OD1 ASN A 19 -5.170 3.055 -7.657 1.00 0.00 O ATOM 289 ND2 ASN A 19 -6.540 1.617 -6.620 1.00 0.00 N ATOM 0 H ASN A 19 -2.972 -1.096 -8.495 1.00 0.00 H new ATOM 0 HA ASN A 19 -3.075 1.767 -8.791 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -5.085 0.316 -8.781 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -4.762 -0.134 -7.119 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -7.133 2.375 -6.282 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -6.768 0.650 -6.389 1.00 0.00 H new ATOM 296 N CYS A 20 -2.320 0.334 -5.920 1.00 0.00 N ATOM 297 CA CYS A 20 -1.675 0.466 -4.615 1.00 0.00 C ATOM 298 C CYS A 20 -0.327 1.038 -4.827 1.00 0.00 C ATOM 299 O CYS A 20 0.080 1.999 -4.187 1.00 0.00 O ATOM 300 CB CYS A 20 -1.447 -0.915 -4.031 1.00 0.00 C ATOM 301 SG CYS A 20 -1.099 -0.958 -2.258 1.00 0.00 S ATOM 0 H CYS A 20 -2.606 -0.621 -6.135 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.296 1.081 -3.963 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.330 -1.524 -4.226 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.615 -1.382 -4.559 1.00 0.00 H new ATOM 306 N LYS A 21 0.336 0.438 -5.800 1.00 0.00 N ATOM 307 CA LYS A 21 1.664 0.718 -6.145 1.00 0.00 C ATOM 308 C LYS A 21 1.807 2.187 -6.417 1.00 0.00 C ATOM 309 O LYS A 21 2.576 2.847 -5.777 1.00 0.00 O ATOM 310 CB LYS A 21 1.999 -0.023 -7.406 1.00 0.00 C ATOM 311 CG LYS A 21 3.361 -0.605 -7.522 1.00 0.00 C ATOM 312 CD LYS A 21 3.402 -1.417 -8.798 1.00 0.00 C ATOM 313 CE LYS A 21 4.774 -1.915 -9.115 1.00 0.00 C ATOM 314 NZ LYS A 21 5.315 -2.839 -8.078 1.00 0.00 N ATOM 0 H LYS A 21 -0.083 -0.288 -6.381 1.00 0.00 H new ATOM 0 HA LYS A 21 2.325 0.419 -5.331 1.00 0.00 H new ATOM 0 HB2 LYS A 21 1.277 -0.832 -7.522 1.00 0.00 H new ATOM 0 HB3 LYS A 21 1.852 0.658 -8.245 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.114 0.183 -7.545 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.584 -1.234 -6.660 1.00 0.00 H new ATOM 0 HD2 LYS A 21 2.723 -2.265 -8.707 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.040 -0.806 -9.625 1.00 0.00 H new ATOM 0 HE2 LYS A 21 4.754 -2.429 -10.076 1.00 0.00 H new ATOM 0 HE3 LYS A 21 5.447 -1.064 -9.222 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 6.170 -3.307 -8.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 5.554 -2.299 -7.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 4.600 -3.557 -7.846 1.00 0.00 H new ATOM 328 N ASN A 22 0.993 2.683 -7.340 1.00 0.00 N ATOM 329 CA ASN A 22 1.037 4.078 -7.763 1.00 0.00 C ATOM 330 C ASN A 22 0.747 5.007 -6.631 1.00 0.00 C ATOM 331 O ASN A 22 1.424 6.025 -6.477 1.00 0.00 O ATOM 332 CB ASN A 22 0.090 4.357 -8.933 1.00 0.00 C ATOM 333 CG ASN A 22 0.518 3.648 -10.210 1.00 0.00 C ATOM 334 OD1 ASN A 22 1.710 3.381 -10.420 1.00 0.00 O ATOM 335 ND2 ASN A 22 -0.422 3.352 -11.073 1.00 0.00 N ATOM 0 H ASN A 22 0.282 2.129 -7.818 1.00 0.00 H new ATOM 0 HA ASN A 22 2.055 4.262 -8.106 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -0.917 4.039 -8.665 1.00 0.00 H new ATOM 0 HB3 ASN A 22 0.048 5.431 -9.114 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -0.182 2.888 -11.949 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -1.394 3.586 -10.869 1.00 0.00 H new ATOM 342 N VAL A 23 -0.226 4.656 -5.812 1.00 0.00 N ATOM 343 CA VAL A 23 -0.574 5.471 -4.671 1.00 0.00 C ATOM 344 C VAL A 23 0.609 5.564 -3.719 1.00 0.00 C ATOM 345 O VAL A 23 1.042 6.668 -3.390 1.00 0.00 O ATOM 346 CB VAL A 23 -1.829 4.950 -3.945 1.00 0.00 C ATOM 347 CG1 VAL A 23 -2.128 5.801 -2.726 1.00 0.00 C ATOM 348 CG2 VAL A 23 -3.008 4.972 -4.904 1.00 0.00 C ATOM 0 H VAL A 23 -0.788 3.811 -5.918 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.816 6.469 -5.036 1.00 0.00 H new ATOM 0 HB VAL A 23 -1.652 3.928 -3.611 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -3.018 5.419 -2.225 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -1.281 5.765 -2.040 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -2.300 6.832 -3.035 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -3.898 4.604 -4.394 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -3.181 5.993 -5.245 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -2.791 4.335 -5.762 1.00 0.00 H new ATOM 358 N CYS A 24 1.156 4.418 -3.366 1.00 0.00 N ATOM 359 CA CYS A 24 2.330 4.314 -2.511 1.00 0.00 C ATOM 360 C CYS A 24 3.525 5.051 -3.115 1.00 0.00 C ATOM 361 O CYS A 24 4.248 5.758 -2.420 1.00 0.00 O ATOM 362 CB CYS A 24 2.661 2.841 -2.271 1.00 0.00 C ATOM 363 SG CYS A 24 1.455 1.992 -1.237 1.00 0.00 S ATOM 0 H CYS A 24 0.793 3.514 -3.669 1.00 0.00 H new ATOM 0 HA CYS A 24 2.108 4.789 -1.555 1.00 0.00 H new ATOM 0 HB2 CYS A 24 2.727 2.331 -3.232 1.00 0.00 H new ATOM 0 HB3 CYS A 24 3.643 2.769 -1.804 1.00 0.00 H new ATOM 368 N ARG A 25 3.698 4.929 -4.418 1.00 0.00 N ATOM 369 CA ARG A 25 4.775 5.609 -5.123 1.00 0.00 C ATOM 370 C ARG A 25 4.597 7.122 -5.043 1.00 0.00 C ATOM 371 O ARG A 25 5.556 7.862 -4.954 1.00 0.00 O ATOM 372 CB ARG A 25 4.854 5.123 -6.569 1.00 0.00 C ATOM 373 CG ARG A 25 5.217 3.647 -6.657 1.00 0.00 C ATOM 374 CD ARG A 25 4.937 3.069 -8.027 1.00 0.00 C ATOM 375 NE ARG A 25 5.896 3.502 -9.021 1.00 0.00 N ATOM 376 CZ ARG A 25 5.643 3.763 -10.320 1.00 0.00 C ATOM 377 NH1 ARG A 25 4.397 3.696 -10.804 1.00 0.00 N ATOM 378 NH2 ARG A 25 6.651 4.105 -11.133 1.00 0.00 N ATOM 0 H ARG A 25 3.101 4.359 -5.017 1.00 0.00 H new ATOM 0 HA ARG A 25 5.722 5.366 -4.641 1.00 0.00 H new ATOM 0 HB2 ARG A 25 3.895 5.290 -7.060 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.596 5.711 -7.109 1.00 0.00 H new ATOM 0 HG2 ARG A 25 6.273 3.520 -6.420 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.653 3.091 -5.908 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.948 1.981 -7.967 1.00 0.00 H new ATOM 0 HD3 ARG A 25 3.935 3.361 -8.343 1.00 0.00 H new ATOM 0 HE ARG A 25 6.859 3.622 -8.708 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.624 3.445 -10.188 1.00 0.00 H new ATOM 0 HH12 ARG A 25 4.221 3.896 -11.789 1.00 0.00 H new ATOM 0 HH21 ARG A 25 7.602 4.167 -10.769 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.468 4.304 -12.117 1.00 0.00 H new ATOM 392 N THR A 26 3.348 7.559 -5.026 1.00 0.00 N ATOM 393 CA THR A 26 3.041 8.964 -4.916 1.00 0.00 C ATOM 394 C THR A 26 3.002 9.419 -3.404 1.00 0.00 C ATOM 395 O THR A 26 2.875 10.612 -3.106 1.00 0.00 O ATOM 396 CB THR A 26 1.695 9.288 -5.628 1.00 0.00 C ATOM 397 OG1 THR A 26 1.661 8.638 -6.897 1.00 0.00 O ATOM 398 CG2 THR A 26 1.552 10.787 -5.880 1.00 0.00 C ATOM 0 H THR A 26 2.531 6.952 -5.088 1.00 0.00 H new ATOM 0 HA THR A 26 3.834 9.524 -5.412 1.00 0.00 H new ATOM 0 HB THR A 26 0.887 8.944 -4.982 1.00 0.00 H new ATOM 0 HG1 THR A 26 1.370 7.709 -6.781 1.00 0.00 H new ATOM 0 HG21 THR A 26 0.603 10.983 -6.378 1.00 0.00 H new ATOM 0 HG22 THR A 26 1.580 11.320 -4.930 1.00 0.00 H new ATOM 0 HG23 THR A 26 2.371 11.129 -6.512 1.00 0.00 H new ATOM 406 N GLU A 27 2.972 8.462 -2.471 1.00 0.00 N ATOM 407 CA GLU A 27 3.108 8.779 -1.038 1.00 0.00 C ATOM 408 C GLU A 27 4.583 8.936 -0.686 1.00 0.00 C ATOM 409 O GLU A 27 4.958 9.828 0.063 1.00 0.00 O ATOM 410 CB GLU A 27 2.429 7.710 -0.137 1.00 0.00 C ATOM 411 CG GLU A 27 0.935 7.630 -0.350 1.00 0.00 C ATOM 412 CD GLU A 27 0.191 6.606 0.495 1.00 0.00 C ATOM 413 OE1 GLU A 27 -0.637 7.017 1.353 1.00 0.00 O ATOM 414 OE2 GLU A 27 0.359 5.426 0.265 1.00 0.00 O ATOM 0 H GLU A 27 2.856 7.469 -2.675 1.00 0.00 H new ATOM 0 HA GLU A 27 2.592 9.720 -0.848 1.00 0.00 H new ATOM 0 HB2 GLU A 27 2.873 6.735 -0.339 1.00 0.00 H new ATOM 0 HB3 GLU A 27 2.631 7.941 0.909 1.00 0.00 H new ATOM 0 HG2 GLU A 27 0.507 8.613 -0.153 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.750 7.407 -1.401 1.00 0.00 H new ATOM 421 N GLY A 28 5.402 8.082 -1.261 1.00 0.00 N ATOM 422 CA GLY A 28 6.830 8.149 -1.046 1.00 0.00 C ATOM 423 C GLY A 28 7.425 6.778 -0.842 1.00 0.00 C ATOM 424 O GLY A 28 8.306 6.585 -0.007 1.00 0.00 O ATOM 0 H GLY A 28 5.102 7.331 -1.883 1.00 0.00 H new ATOM 0 HA2 GLY A 28 7.305 8.629 -1.901 1.00 0.00 H new ATOM 0 HA3 GLY A 28 7.039 8.770 -0.175 1.00 0.00 H new ATOM 428 N PHE A 29 6.932 5.820 -1.590 1.00 0.00 N ATOM 429 CA PHE A 29 7.373 4.456 -1.470 1.00 0.00 C ATOM 430 C PHE A 29 7.769 3.922 -2.823 1.00 0.00 C ATOM 431 O PHE A 29 7.212 4.331 -3.836 1.00 0.00 O ATOM 432 CB PHE A 29 6.259 3.577 -0.906 1.00 0.00 C ATOM 433 CG PHE A 29 5.802 3.958 0.460 1.00 0.00 C ATOM 434 CD1 PHE A 29 4.812 4.908 0.630 1.00 0.00 C ATOM 435 CD2 PHE A 29 6.348 3.355 1.569 1.00 0.00 C ATOM 436 CE1 PHE A 29 4.369 5.256 1.878 1.00 0.00 C ATOM 437 CE2 PHE A 29 5.922 3.689 2.829 1.00 0.00 C ATOM 438 CZ PHE A 29 4.924 4.648 2.990 1.00 0.00 C ATOM 0 H PHE A 29 6.213 5.967 -2.299 1.00 0.00 H new ATOM 0 HA PHE A 29 8.228 4.436 -0.794 1.00 0.00 H new ATOM 0 HB2 PHE A 29 5.406 3.614 -1.584 1.00 0.00 H new ATOM 0 HB3 PHE A 29 6.605 2.544 -0.884 1.00 0.00 H new ATOM 0 HD1 PHE A 29 4.380 5.384 -0.238 1.00 0.00 H new ATOM 0 HD2 PHE A 29 7.121 2.610 1.446 1.00 0.00 H new ATOM 0 HE1 PHE A 29 3.593 5.998 1.993 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.358 3.211 3.693 1.00 0.00 H new ATOM 0 HZ PHE A 29 4.585 4.916 3.980 1.00 0.00 H new ATOM 448 N PRO A 30 8.740 3.003 -2.864 1.00 0.00 N ATOM 449 CA PRO A 30 9.174 2.374 -4.112 1.00 0.00 C ATOM 450 C PRO A 30 8.051 1.566 -4.779 1.00 0.00 C ATOM 451 O PRO A 30 7.936 1.522 -6.015 1.00 0.00 O ATOM 452 CB PRO A 30 10.306 1.423 -3.679 1.00 0.00 C ATOM 453 CG PRO A 30 10.217 1.318 -2.191 1.00 0.00 C ATOM 454 CD PRO A 30 9.532 2.554 -1.704 1.00 0.00 C ATOM 0 HA PRO A 30 9.481 3.121 -4.844 1.00 0.00 H new ATOM 0 HB2 PRO A 30 10.192 0.445 -4.146 1.00 0.00 H new ATOM 0 HB3 PRO A 30 11.278 1.811 -3.984 1.00 0.00 H new ATOM 0 HG2 PRO A 30 9.659 0.428 -1.900 1.00 0.00 H new ATOM 0 HG3 PRO A 30 11.210 1.229 -1.751 1.00 0.00 H new ATOM 0 HD2 PRO A 30 8.896 2.345 -0.843 1.00 0.00 H new ATOM 0 HD3 PRO A 30 10.250 3.313 -1.393 1.00 0.00 H new ATOM 462 N THR A 31 7.214 0.936 -3.972 1.00 0.00 N ATOM 463 CA THR A 31 6.185 0.100 -4.498 1.00 0.00 C ATOM 464 C THR A 31 5.062 -0.068 -3.472 1.00 0.00 C ATOM 465 O THR A 31 5.203 0.326 -2.312 1.00 0.00 O ATOM 466 CB THR A 31 6.791 -1.287 -4.928 1.00 0.00 C ATOM 467 OG1 THR A 31 5.780 -2.195 -5.456 1.00 0.00 O ATOM 468 CG2 THR A 31 7.536 -1.940 -3.764 1.00 0.00 C ATOM 0 H THR A 31 7.239 0.997 -2.954 1.00 0.00 H new ATOM 0 HA THR A 31 5.754 0.568 -5.383 1.00 0.00 H new ATOM 0 HB THR A 31 7.498 -1.085 -5.733 1.00 0.00 H new ATOM 0 HG1 THR A 31 6.167 -3.089 -5.562 1.00 0.00 H new ATOM 0 HG21 THR A 31 7.946 -2.897 -4.086 1.00 0.00 H new ATOM 0 HG22 THR A 31 8.347 -1.288 -3.440 1.00 0.00 H new ATOM 0 HG23 THR A 31 6.847 -2.101 -2.935 1.00 0.00 H new ATOM 476 N GLY A 32 3.980 -0.651 -3.910 1.00 0.00 N ATOM 477 CA GLY A 32 2.840 -0.884 -3.104 1.00 0.00 C ATOM 478 C GLY A 32 2.211 -2.140 -3.582 1.00 0.00 C ATOM 479 O GLY A 32 2.447 -2.541 -4.745 1.00 0.00 O ATOM 0 H GLY A 32 3.876 -0.983 -4.869 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.122 -0.971 -2.055 1.00 0.00 H new ATOM 0 HA3 GLY A 32 2.140 -0.051 -3.178 1.00 0.00 H new ATOM 483 N SER A 33 1.484 -2.779 -2.740 1.00 0.00 N ATOM 484 CA SER A 33 0.863 -4.050 -3.019 1.00 0.00 C ATOM 485 C SER A 33 -0.353 -4.280 -2.100 1.00 0.00 C ATOM 486 O SER A 33 -0.414 -3.755 -0.990 1.00 0.00 O ATOM 487 CB SER A 33 1.917 -5.148 -2.894 1.00 0.00 C ATOM 488 OG SER A 33 2.821 -5.104 -3.992 1.00 0.00 O ATOM 0 H SER A 33 1.290 -2.431 -1.801 1.00 0.00 H new ATOM 0 HA SER A 33 0.475 -4.066 -4.037 1.00 0.00 H new ATOM 0 HB2 SER A 33 2.466 -5.028 -1.960 1.00 0.00 H new ATOM 0 HB3 SER A 33 1.431 -6.123 -2.855 1.00 0.00 H new ATOM 0 HG SER A 33 2.577 -4.365 -4.587 1.00 0.00 H new ATOM 494 N CYS A 34 -1.300 -5.057 -2.568 1.00 0.00 N ATOM 495 CA CYS A 34 -2.559 -5.228 -1.896 1.00 0.00 C ATOM 496 C CYS A 34 -2.542 -6.454 -1.006 1.00 0.00 C ATOM 497 O CYS A 34 -2.180 -7.560 -1.440 1.00 0.00 O ATOM 498 CB CYS A 34 -3.667 -5.348 -2.919 1.00 0.00 C ATOM 499 SG CYS A 34 -3.753 -3.977 -4.122 1.00 0.00 S ATOM 0 H CYS A 34 -1.215 -5.591 -3.433 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.734 -4.356 -1.266 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -3.539 -6.283 -3.464 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -4.620 -5.413 -2.395 1.00 0.00 H new ATOM 504 N ASP A 35 -2.991 -6.264 0.195 1.00 0.00 N ATOM 505 CA ASP A 35 -2.946 -7.252 1.241 1.00 0.00 C ATOM 506 C ASP A 35 -4.346 -7.564 1.723 1.00 0.00 C ATOM 507 O ASP A 35 -5.278 -6.745 1.559 1.00 0.00 O ATOM 508 CB ASP A 35 -2.127 -6.646 2.353 1.00 0.00 C ATOM 509 CG ASP A 35 -1.998 -7.468 3.626 1.00 0.00 C ATOM 510 OD1 ASP A 35 -2.690 -7.147 4.626 1.00 0.00 O ATOM 511 OD2 ASP A 35 -1.156 -8.375 3.669 1.00 0.00 O ATOM 0 H ASP A 35 -3.416 -5.385 0.491 1.00 0.00 H new ATOM 0 HA ASP A 35 -2.508 -8.187 0.892 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -1.125 -6.449 1.971 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.564 -5.682 2.612 1.00 0.00 H new ATOM 516 N PHE A 36 -4.512 -8.725 2.288 1.00 0.00 N ATOM 517 CA PHE A 36 -5.771 -9.144 2.796 1.00 0.00 C ATOM 518 C PHE A 36 -5.581 -9.376 4.273 1.00 0.00 C ATOM 519 O PHE A 36 -4.914 -10.319 4.674 1.00 0.00 O ATOM 520 CB PHE A 36 -6.229 -10.451 2.108 1.00 0.00 C ATOM 521 CG PHE A 36 -7.666 -10.891 2.389 1.00 0.00 C ATOM 522 CD1 PHE A 36 -8.216 -10.829 3.666 1.00 0.00 C ATOM 523 CD2 PHE A 36 -8.444 -11.398 1.367 1.00 0.00 C ATOM 524 CE1 PHE A 36 -9.506 -11.259 3.912 1.00 0.00 C ATOM 525 CE2 PHE A 36 -9.741 -11.826 1.602 1.00 0.00 C ATOM 526 CZ PHE A 36 -10.269 -11.757 2.878 1.00 0.00 C ATOM 0 H PHE A 36 -3.765 -9.409 2.407 1.00 0.00 H new ATOM 0 HA PHE A 36 -6.536 -8.391 2.606 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -6.111 -10.331 1.031 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -5.558 -11.254 2.415 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -7.624 -10.438 4.480 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -8.035 -11.462 0.369 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -9.915 -11.205 4.910 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -10.338 -12.213 0.790 1.00 0.00 H new ATOM 0 HZ PHE A 36 -11.278 -12.093 3.064 1.00 0.00 H new ATOM 536 N HIS A 37 -6.126 -8.509 5.065 1.00 0.00 N ATOM 537 CA HIS A 37 -6.021 -8.663 6.500 1.00 0.00 C ATOM 538 C HIS A 37 -7.335 -8.253 7.134 1.00 0.00 C ATOM 539 O HIS A 37 -7.439 -8.092 8.347 1.00 0.00 O ATOM 540 CB HIS A 37 -4.847 -7.819 7.043 1.00 0.00 C ATOM 541 CG HIS A 37 -5.078 -6.351 7.151 1.00 0.00 C ATOM 542 ND1 HIS A 37 -5.441 -5.721 8.322 1.00 0.00 N ATOM 543 CD2 HIS A 37 -4.899 -5.390 6.256 1.00 0.00 C ATOM 544 CE1 HIS A 37 -5.461 -4.424 8.125 1.00 0.00 C ATOM 545 NE2 HIS A 37 -5.128 -4.187 6.881 1.00 0.00 N ATOM 0 H HIS A 37 -6.647 -7.689 4.756 1.00 0.00 H new ATOM 0 HA HIS A 37 -5.819 -9.704 6.750 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -4.584 -8.197 8.031 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -3.983 -7.982 6.399 1.00 0.00 H new ATOM 0 HD1 HIS A 37 -5.659 -6.189 9.202 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -4.623 -5.527 5.221 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -5.710 -3.677 8.865 1.00 0.00 H new ATOM 554 N VAL A 38 -8.318 -8.079 6.283 1.00 0.00 N ATOM 555 CA VAL A 38 -9.647 -7.610 6.631 1.00 0.00 C ATOM 556 C VAL A 38 -10.568 -8.081 5.563 1.00 0.00 C ATOM 557 O VAL A 38 -10.090 -8.508 4.530 1.00 0.00 O ATOM 558 CB VAL A 38 -9.751 -6.045 6.681 1.00 0.00 C ATOM 559 CG1 VAL A 38 -9.083 -5.460 7.915 1.00 0.00 C ATOM 560 CG2 VAL A 38 -9.144 -5.428 5.405 1.00 0.00 C ATOM 0 H VAL A 38 -8.214 -8.267 5.286 1.00 0.00 H new ATOM 0 HA VAL A 38 -9.893 -7.992 7.622 1.00 0.00 H new ATOM 0 HB VAL A 38 -10.810 -5.795 6.737 1.00 0.00 H new ATOM 0 HG11 VAL A 38 -9.182 -4.375 7.903 1.00 0.00 H new ATOM 0 HG12 VAL A 38 -9.561 -5.858 8.810 1.00 0.00 H new ATOM 0 HG13 VAL A 38 -8.026 -5.727 7.918 1.00 0.00 H new ATOM 0 HG21 VAL A 38 -9.223 -4.342 5.453 1.00 0.00 H new ATOM 0 HG22 VAL A 38 -8.095 -5.713 5.327 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -9.685 -5.793 4.532 1.00 0.00 H new ATOM 570 N ALA A 39 -11.859 -7.997 5.791 1.00 0.00 N ATOM 571 CA ALA A 39 -12.835 -8.339 4.778 1.00 0.00 C ATOM 572 C ALA A 39 -12.833 -7.260 3.700 1.00 0.00 C ATOM 573 O ALA A 39 -13.601 -6.308 3.742 1.00 0.00 O ATOM 574 CB ALA A 39 -14.222 -8.529 5.381 1.00 0.00 C ATOM 0 H ALA A 39 -12.262 -7.692 6.677 1.00 0.00 H new ATOM 0 HA ALA A 39 -12.562 -9.292 4.326 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -14.930 -8.785 4.592 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -14.192 -9.333 6.116 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -14.538 -7.605 5.866 1.00 0.00 H new ATOM 580 N GLY A 40 -11.876 -7.382 2.831 1.00 0.00 N ATOM 581 CA GLY A 40 -11.655 -6.467 1.778 1.00 0.00 C ATOM 582 C GLY A 40 -10.192 -6.455 1.457 1.00 0.00 C ATOM 583 O GLY A 40 -9.479 -7.427 1.747 1.00 0.00 O ATOM 0 H GLY A 40 -11.209 -8.153 2.846 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -12.233 -6.754 0.900 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -11.988 -5.470 2.067 1.00 0.00 H new ATOM 587 N ARG A 41 -9.726 -5.406 0.854 1.00 0.00 N ATOM 588 CA ARG A 41 -8.352 -5.306 0.483 1.00 0.00 C ATOM 589 C ARG A 41 -7.729 -4.054 1.070 1.00 0.00 C ATOM 590 O ARG A 41 -8.294 -2.967 0.955 1.00 0.00 O ATOM 591 CB ARG A 41 -8.292 -5.206 -1.011 1.00 0.00 C ATOM 592 CG ARG A 41 -9.014 -6.316 -1.737 1.00 0.00 C ATOM 593 CD ARG A 41 -8.274 -7.643 -1.657 1.00 0.00 C ATOM 594 NE ARG A 41 -6.972 -7.592 -2.356 1.00 0.00 N ATOM 595 CZ ARG A 41 -5.933 -8.420 -2.139 1.00 0.00 C ATOM 596 NH1 ARG A 41 -5.967 -9.294 -1.130 1.00 0.00 N ATOM 597 NH2 ARG A 41 -4.857 -8.359 -2.928 1.00 0.00 N ATOM 0 H ARG A 41 -10.290 -4.594 0.605 1.00 0.00 H new ATOM 0 HA ARG A 41 -7.810 -6.176 0.853 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -8.718 -4.250 -1.317 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -7.247 -5.204 -1.322 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -10.011 -6.434 -1.314 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -9.143 -6.038 -2.783 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -8.115 -7.907 -0.612 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -8.890 -8.429 -2.094 1.00 0.00 H new ATOM 0 HE ARG A 41 -6.851 -6.867 -3.063 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -6.783 -9.336 -0.519 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -5.177 -9.919 -0.970 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -4.823 -7.686 -3.694 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -4.069 -8.986 -2.765 1.00 0.00 H new ATOM 611 N LYS A 42 -6.579 -4.191 1.673 1.00 0.00 N ATOM 612 CA LYS A 42 -5.862 -3.056 2.168 1.00 0.00 C ATOM 613 C LYS A 42 -4.604 -2.872 1.343 1.00 0.00 C ATOM 614 O LYS A 42 -3.929 -3.834 1.021 1.00 0.00 O ATOM 615 CB LYS A 42 -5.541 -3.187 3.684 1.00 0.00 C ATOM 616 CG LYS A 42 -4.552 -2.124 4.231 1.00 0.00 C ATOM 617 CD LYS A 42 -5.026 -0.670 4.129 1.00 0.00 C ATOM 618 CE LYS A 42 -5.974 -0.274 5.233 1.00 0.00 C ATOM 619 NZ LYS A 42 -6.402 1.159 5.104 1.00 0.00 N ATOM 0 H LYS A 42 -6.119 -5.087 1.832 1.00 0.00 H new ATOM 0 HA LYS A 42 -6.489 -2.170 2.069 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -6.473 -3.120 4.246 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -5.127 -4.178 3.870 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -4.346 -2.349 5.278 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -3.609 -2.219 3.693 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -4.159 -0.010 4.150 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -5.517 -0.522 3.167 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -6.851 -0.920 5.210 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -5.492 -0.425 6.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -7.053 1.398 5.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -5.566 1.776 5.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -6.883 1.297 4.192 1.00 0.00 H new ATOM 633 N CYS A 43 -4.356 -1.661 0.952 1.00 0.00 N ATOM 634 CA CYS A 43 -3.163 -1.311 0.227 1.00 0.00 C ATOM 635 C CYS A 43 -2.036 -1.131 1.220 1.00 0.00 C ATOM 636 O CYS A 43 -2.244 -0.556 2.319 1.00 0.00 O ATOM 637 CB CYS A 43 -3.420 -0.008 -0.534 1.00 0.00 C ATOM 638 SG CYS A 43 -2.055 0.655 -1.545 1.00 0.00 S ATOM 0 H CYS A 43 -4.981 -0.874 1.127 1.00 0.00 H new ATOM 0 HA CYS A 43 -2.893 -2.091 -0.484 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -4.279 -0.163 -1.187 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -3.704 0.755 0.191 1.00 0.00 H new ATOM 643 N TYR A 44 -0.905 -1.682 0.903 1.00 0.00 N ATOM 644 CA TYR A 44 0.263 -1.526 1.687 1.00 0.00 C ATOM 645 C TYR A 44 1.408 -1.174 0.829 1.00 0.00 C ATOM 646 O TYR A 44 1.592 -1.714 -0.256 1.00 0.00 O ATOM 647 CB TYR A 44 0.619 -2.759 2.459 1.00 0.00 C ATOM 648 CG TYR A 44 -0.184 -3.010 3.692 1.00 0.00 C ATOM 649 CD1 TYR A 44 -1.296 -3.770 3.643 1.00 0.00 C ATOM 650 CD2 TYR A 44 0.217 -2.510 4.916 1.00 0.00 C ATOM 651 CE1 TYR A 44 -2.014 -4.049 4.768 1.00 0.00 C ATOM 652 CE2 TYR A 44 -0.495 -2.769 6.056 1.00 0.00 C ATOM 653 CZ TYR A 44 -1.610 -3.547 5.976 1.00 0.00 C ATOM 654 OH TYR A 44 -2.335 -3.827 7.108 1.00 0.00 O ATOM 0 H TYR A 44 -0.774 -2.262 0.074 1.00 0.00 H new ATOM 0 HA TYR A 44 0.046 -0.730 2.399 1.00 0.00 H new ATOM 0 HB2 TYR A 44 0.515 -3.620 1.799 1.00 0.00 H new ATOM 0 HB3 TYR A 44 1.670 -2.698 2.740 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -1.625 -4.166 2.694 1.00 0.00 H new ATOM 0 HD2 TYR A 44 1.109 -1.904 4.974 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -2.899 -4.665 4.706 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -0.177 -2.362 7.005 1.00 0.00 H new ATOM 0 HH TYR A 44 -3.273 -3.583 6.964 1.00 0.00 H new ATOM 664 N CYS A 45 2.178 -0.316 1.318 1.00 0.00 N ATOM 665 CA CYS A 45 3.317 0.145 0.655 1.00 0.00 C ATOM 666 C CYS A 45 4.506 -0.641 1.117 1.00 0.00 C ATOM 667 O CYS A 45 4.628 -0.957 2.300 1.00 0.00 O ATOM 668 CB CYS A 45 3.486 1.606 0.962 1.00 0.00 C ATOM 669 SG CYS A 45 2.002 2.582 0.621 1.00 0.00 S ATOM 0 H CYS A 45 2.033 0.110 2.233 1.00 0.00 H new ATOM 0 HA CYS A 45 3.218 0.017 -0.423 1.00 0.00 H new ATOM 0 HB2 CYS A 45 3.755 1.721 2.012 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.315 2.000 0.375 1.00 0.00 H new ATOM 674 N TYR A 46 5.362 -0.970 0.207 1.00 0.00 N ATOM 675 CA TYR A 46 6.520 -1.736 0.521 1.00 0.00 C ATOM 676 C TYR A 46 7.746 -0.919 0.360 1.00 0.00 C ATOM 677 O TYR A 46 7.890 -0.185 -0.617 1.00 0.00 O ATOM 678 CB TYR A 46 6.608 -3.010 -0.300 1.00 0.00 C ATOM 679 CG TYR A 46 5.651 -4.096 0.110 1.00 0.00 C ATOM 680 CD1 TYR A 46 6.118 -5.216 0.766 1.00 0.00 C ATOM 681 CD2 TYR A 46 4.289 -4.014 -0.161 1.00 0.00 C ATOM 682 CE1 TYR A 46 5.277 -6.227 1.139 1.00 0.00 C ATOM 683 CE2 TYR A 46 3.435 -5.008 0.216 1.00 0.00 C ATOM 684 CZ TYR A 46 3.929 -6.123 0.866 1.00 0.00 C ATOM 685 OH TYR A 46 3.078 -7.147 1.221 1.00 0.00 O ATOM 0 H TYR A 46 5.277 -0.714 -0.777 1.00 0.00 H new ATOM 0 HA TYR A 46 6.434 -2.036 1.565 1.00 0.00 H new ATOM 0 HB2 TYR A 46 6.428 -2.764 -1.346 1.00 0.00 H new ATOM 0 HB3 TYR A 46 7.625 -3.398 -0.234 1.00 0.00 H new ATOM 0 HD1 TYR A 46 7.172 -5.296 0.990 1.00 0.00 H new ATOM 0 HD2 TYR A 46 3.902 -3.149 -0.679 1.00 0.00 H new ATOM 0 HE1 TYR A 46 5.665 -7.100 1.643 1.00 0.00 H new ATOM 0 HE2 TYR A 46 2.379 -4.924 0.008 1.00 0.00 H new ATOM 0 HH TYR A 46 2.162 -6.917 0.959 1.00 0.00 H new ATOM 695 N LYS A 47 8.608 -1.023 1.319 1.00 0.00 N ATOM 696 CA LYS A 47 9.847 -0.302 1.310 1.00 0.00 C ATOM 697 C LYS A 47 10.919 -1.124 1.999 1.00 0.00 C ATOM 698 O LYS A 47 10.627 -1.861 2.959 1.00 0.00 O ATOM 699 CB LYS A 47 9.698 1.087 1.971 1.00 0.00 C ATOM 700 CG LYS A 47 9.185 1.063 3.406 1.00 0.00 C ATOM 701 CD LYS A 47 9.129 2.454 4.005 1.00 0.00 C ATOM 702 CE LYS A 47 8.692 2.411 5.464 1.00 0.00 C ATOM 703 NZ LYS A 47 9.699 1.722 6.329 1.00 0.00 N ATOM 0 H LYS A 47 8.474 -1.615 2.139 1.00 0.00 H new ATOM 0 HA LYS A 47 10.143 -0.132 0.275 1.00 0.00 H new ATOM 0 HB2 LYS A 47 10.667 1.587 1.955 1.00 0.00 H new ATOM 0 HB3 LYS A 47 9.019 1.689 1.368 1.00 0.00 H new ATOM 0 HG2 LYS A 47 8.191 0.616 3.430 1.00 0.00 H new ATOM 0 HG3 LYS A 47 9.833 0.431 4.013 1.00 0.00 H new ATOM 0 HD2 LYS A 47 10.110 2.924 3.931 1.00 0.00 H new ATOM 0 HD3 LYS A 47 8.436 3.071 3.433 1.00 0.00 H new ATOM 0 HE2 LYS A 47 8.537 3.427 5.826 1.00 0.00 H new ATOM 0 HE3 LYS A 47 7.735 1.896 5.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 9.396 1.774 7.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 9.779 0.725 6.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 10.623 2.187 6.224 1.00 0.00 H new ATOM 717 N PRO A 48 12.148 -1.055 1.510 1.00 0.00 N ATOM 718 CA PRO A 48 13.255 -1.783 2.092 1.00 0.00 C ATOM 719 C PRO A 48 13.714 -1.184 3.419 1.00 0.00 C ATOM 720 O PRO A 48 14.009 0.005 3.534 1.00 0.00 O ATOM 721 CB PRO A 48 14.362 -1.672 1.037 1.00 0.00 C ATOM 722 CG PRO A 48 14.056 -0.418 0.293 1.00 0.00 C ATOM 723 CD PRO A 48 12.563 -0.267 0.325 1.00 0.00 C ATOM 0 HA PRO A 48 12.981 -2.812 2.327 1.00 0.00 H new ATOM 0 HB2 PRO A 48 15.347 -1.626 1.501 1.00 0.00 H new ATOM 0 HB3 PRO A 48 14.363 -2.536 0.372 1.00 0.00 H new ATOM 0 HG2 PRO A 48 14.544 0.439 0.757 1.00 0.00 H new ATOM 0 HG3 PRO A 48 14.420 -0.475 -0.733 1.00 0.00 H new ATOM 0 HD2 PRO A 48 12.270 0.779 0.418 1.00 0.00 H new ATOM 0 HD3 PRO A 48 12.104 -0.647 -0.588 1.00 0.00 H new ATOM 731 N CYS A 49 13.669 -2.000 4.399 1.00 0.00 N ATOM 732 CA CYS A 49 14.224 -1.731 5.690 1.00 0.00 C ATOM 733 C CYS A 49 15.336 -2.740 5.853 1.00 0.00 C ATOM 734 O CYS A 49 15.362 -3.688 5.074 1.00 0.00 O ATOM 735 CB CYS A 49 13.143 -1.922 6.754 1.00 0.00 C ATOM 736 SG CYS A 49 11.739 -0.770 6.629 1.00 0.00 S ATOM 0 H CYS A 49 13.228 -2.917 4.333 1.00 0.00 H new ATOM 0 HA CYS A 49 14.597 -0.712 5.792 1.00 0.00 H new ATOM 0 HB2 CYS A 49 12.765 -2.942 6.689 1.00 0.00 H new ATOM 0 HB3 CYS A 49 13.598 -1.813 7.738 1.00 0.00 H new ATOM 741 N PRO A 50 16.294 -2.551 6.764 1.00 0.00 N ATOM 742 CA PRO A 50 17.352 -3.546 6.994 1.00 0.00 C ATOM 743 C PRO A 50 16.753 -4.886 7.443 1.00 0.00 C ATOM 744 O PRO A 50 16.632 -5.825 6.608 1.00 0.00 O ATOM 745 CB PRO A 50 18.209 -2.925 8.114 1.00 0.00 C ATOM 746 CG PRO A 50 17.359 -1.859 8.718 1.00 0.00 C ATOM 747 CD PRO A 50 16.465 -1.365 7.620 1.00 0.00 C ATOM 748 OXT PRO A 50 16.310 -4.975 8.595 1.00 0.00 O ATOM 0 HA PRO A 50 17.929 -3.761 6.095 1.00 0.00 H new ATOM 0 HB2 PRO A 50 18.487 -3.673 8.856 1.00 0.00 H new ATOM 0 HB3 PRO A 50 19.135 -2.511 7.716 1.00 0.00 H new ATOM 0 HG2 PRO A 50 16.774 -2.252 9.549 1.00 0.00 H new ATOM 0 HG3 PRO A 50 17.972 -1.050 9.114 1.00 0.00 H new ATOM 0 HD2 PRO A 50 15.511 -1.008 8.008 1.00 0.00 H new ATOM 0 HD3 PRO A 50 16.918 -0.537 7.075 1.00 0.00 H new