USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 482 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 NoAdj-H: A 24 HIS HE2 : A 24 HIS NE2 : A1062 ZNZN :(H bumps) USER MOD NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A1062 ZNZN :(H bumps) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 160:sc= 0 (180deg=-0.0415) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 120:sc= -0.232 USER MOD Single : A 11 THR OG1 : rot 180:sc=-0.00802 USER MOD Single : A 12 TYR OH : rot 150:sc= -0.441 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 HIS : no HD1:sc= -2.9! K(o=-2.9!,f=-2.3) USER MOD Single : A 17 SER OG : rot 180:sc= -1.39! USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 62:sc= 0.861 USER MOD Single : A 25 CYS SG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 71:sc= 0.0124 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 ASN : amide:sc= -0.081 K(o=-0.081,f=-2!) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 165:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -0.526 X(o=-0.53,f=-0.9) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 MET CE :methyl -107:sc= -3.99! (180deg=-6.08!) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 GLN : amide:sc= -0.223 K(o=-0.22,f=-1.7!) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ -154:sc= 0 (180deg=-0.0113) USER MOD Single : A 53 THR OG1 : rot 89:sc= 0.786 USER MOD Single : A 54 THR OG1 : rot -78:sc= 0.791 USER MOD Single : A 58 GLN : amide:sc= -2.11 K(o=-2.1,f=-1) USER MOD Single : A 59 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.561 9.129 -15.505 1.00 0.00 N ATOM 2 CA MET A 1 -0.259 8.224 -14.649 1.00 0.00 C ATOM 3 C MET A 1 -1.332 9.031 -13.899 1.00 0.00 C ATOM 4 O MET A 1 -1.146 9.374 -12.748 1.00 0.00 O ATOM 5 CB MET A 1 0.733 7.602 -13.665 1.00 0.00 C ATOM 6 CG MET A 1 1.346 6.345 -14.284 1.00 0.00 C ATOM 7 SD MET A 1 2.051 5.311 -12.974 1.00 0.00 S ATOM 8 CE MET A 1 1.247 3.761 -13.451 1.00 0.00 C ATOM 0 H1 MET A 1 1.464 8.666 -15.734 1.00 0.00 H new ATOM 0 H2 MET A 1 0.045 9.337 -16.384 1.00 0.00 H new ATOM 0 H3 MET A 1 0.746 10.016 -14.995 1.00 0.00 H new ATOM 0 HA MET A 1 -0.783 7.466 -15.232 1.00 0.00 H new ATOM 0 HB2 MET A 1 1.517 8.319 -13.420 1.00 0.00 H new ATOM 0 HB3 MET A 1 0.228 7.352 -12.732 1.00 0.00 H new ATOM 0 HG2 MET A 1 0.586 5.788 -14.832 1.00 0.00 H new ATOM 0 HG3 MET A 1 2.119 6.620 -15.001 1.00 0.00 H new ATOM 0 HE1 MET A 1 1.546 2.970 -12.764 1.00 0.00 H new ATOM 0 HE2 MET A 1 0.165 3.886 -13.412 1.00 0.00 H new ATOM 0 HE3 MET A 1 1.545 3.493 -14.465 1.00 0.00 H new ATOM 20 N PRO A 2 -2.430 9.311 -14.570 1.00 0.00 N ATOM 21 CA PRO A 2 -3.522 10.087 -13.930 1.00 0.00 C ATOM 22 C PRO A 2 -4.268 9.216 -12.906 1.00 0.00 C ATOM 23 O PRO A 2 -4.198 8.004 -12.956 1.00 0.00 O ATOM 24 CB PRO A 2 -4.437 10.454 -15.096 1.00 0.00 C ATOM 25 CG PRO A 2 -4.181 9.410 -16.135 1.00 0.00 C ATOM 26 CD PRO A 2 -2.759 8.947 -15.960 1.00 0.00 C ATOM 0 HA PRO A 2 -3.163 10.961 -13.386 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -5.483 10.458 -14.790 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -4.212 11.451 -15.475 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -4.874 8.576 -16.021 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -4.333 9.817 -17.135 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -2.667 7.873 -16.123 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -2.091 9.436 -16.669 1.00 0.00 H new ATOM 34 N LYS A 3 -4.986 9.823 -11.975 1.00 0.00 N ATOM 35 CA LYS A 3 -5.737 9.027 -10.947 1.00 0.00 C ATOM 36 C LYS A 3 -4.790 8.067 -10.205 1.00 0.00 C ATOM 37 O LYS A 3 -4.449 7.013 -10.709 1.00 0.00 O ATOM 38 CB LYS A 3 -6.806 8.247 -11.722 1.00 0.00 C ATOM 39 CG LYS A 3 -7.706 9.224 -12.486 1.00 0.00 C ATOM 40 CD LYS A 3 -9.049 8.558 -12.785 1.00 0.00 C ATOM 41 CE LYS A 3 -10.007 9.586 -13.390 1.00 0.00 C ATOM 42 NZ LYS A 3 -10.758 8.842 -14.438 1.00 0.00 N ATOM 0 H LYS A 3 -5.081 10.835 -11.888 1.00 0.00 H new ATOM 0 HA LYS A 3 -6.184 9.671 -10.190 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.332 7.554 -12.417 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -7.404 7.649 -11.034 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -7.860 10.128 -11.897 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -7.224 9.527 -13.416 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -8.908 7.726 -13.475 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -9.473 8.145 -11.870 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -10.680 9.991 -12.634 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -9.463 10.429 -13.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -11.436 9.482 -14.899 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -10.092 8.474 -15.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -11.271 8.050 -14.001 1.00 0.00 H new ATOM 56 N PHE A 4 -4.358 8.422 -9.010 1.00 0.00 N ATOM 57 CA PHE A 4 -3.419 7.517 -8.248 1.00 0.00 C ATOM 58 C PHE A 4 -4.013 6.100 -8.106 1.00 0.00 C ATOM 59 O PHE A 4 -5.213 5.915 -8.174 1.00 0.00 O ATOM 60 CB PHE A 4 -3.228 8.151 -6.858 1.00 0.00 C ATOM 61 CG PHE A 4 -2.248 7.332 -6.051 1.00 0.00 C ATOM 62 CD1 PHE A 4 -2.662 6.717 -4.866 1.00 0.00 C ATOM 63 CD2 PHE A 4 -0.927 7.185 -6.492 1.00 0.00 C ATOM 64 CE1 PHE A 4 -1.758 5.954 -4.119 1.00 0.00 C ATOM 65 CE2 PHE A 4 -0.022 6.422 -5.746 1.00 0.00 C ATOM 66 CZ PHE A 4 -0.437 5.807 -4.559 1.00 0.00 C ATOM 0 H PHE A 4 -4.610 9.288 -8.533 1.00 0.00 H new ATOM 0 HA PHE A 4 -2.470 7.417 -8.775 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -2.863 9.173 -6.962 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.185 8.205 -6.339 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.681 6.831 -4.527 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -0.607 7.660 -7.407 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -2.079 5.479 -3.204 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.997 6.308 -6.086 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.262 5.219 -3.983 1.00 0.00 H new ATOM 76 N TYR A 5 -3.176 5.103 -7.904 1.00 0.00 N ATOM 77 CA TYR A 5 -3.679 3.704 -7.751 1.00 0.00 C ATOM 78 C TYR A 5 -2.913 3.014 -6.606 1.00 0.00 C ATOM 79 O TYR A 5 -1.696 3.039 -6.576 1.00 0.00 O ATOM 80 CB TYR A 5 -3.375 3.034 -9.101 1.00 0.00 C ATOM 81 CG TYR A 5 -3.689 1.553 -9.043 1.00 0.00 C ATOM 82 CD1 TYR A 5 -4.930 1.117 -8.569 1.00 0.00 C ATOM 83 CD2 TYR A 5 -2.733 0.620 -9.461 1.00 0.00 C ATOM 84 CE1 TYR A 5 -5.218 -0.252 -8.514 1.00 0.00 C ATOM 85 CE2 TYR A 5 -3.019 -0.750 -9.405 1.00 0.00 C ATOM 86 CZ TYR A 5 -4.262 -1.186 -8.933 1.00 0.00 C ATOM 87 OH TYR A 5 -4.546 -2.535 -8.878 1.00 0.00 O ATOM 0 H TYR A 5 -2.163 5.204 -7.839 1.00 0.00 H new ATOM 0 HA TYR A 5 -4.740 3.650 -7.507 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -3.963 3.506 -9.888 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.326 3.179 -9.357 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -5.667 1.837 -8.245 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -1.774 0.957 -9.827 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -6.177 -0.588 -8.149 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -2.280 -1.470 -9.726 1.00 0.00 H new ATOM 0 HH TYR A 5 -3.776 -3.045 -9.206 1.00 0.00 H new ATOM 97 N CYS A 6 -3.603 2.397 -5.668 1.00 0.00 N ATOM 98 CA CYS A 6 -2.885 1.716 -4.545 1.00 0.00 C ATOM 99 C CYS A 6 -3.015 0.192 -4.669 1.00 0.00 C ATOM 100 O CYS A 6 -3.961 -0.392 -4.174 1.00 0.00 O ATOM 101 CB CYS A 6 -3.562 2.202 -3.259 1.00 0.00 C ATOM 102 SG CYS A 6 -2.568 1.692 -1.834 1.00 0.00 S ATOM 0 H CYS A 6 -4.621 2.338 -5.635 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.820 1.950 -4.554 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.665 3.287 -3.276 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.567 1.787 -3.184 1.00 0.00 H new ATOM 107 N ASP A 7 -2.067 -0.468 -5.314 1.00 0.00 N ATOM 108 CA ASP A 7 -2.157 -1.973 -5.441 1.00 0.00 C ATOM 109 C ASP A 7 -2.344 -2.615 -4.050 1.00 0.00 C ATOM 110 O ASP A 7 -3.049 -3.597 -3.909 1.00 0.00 O ATOM 111 CB ASP A 7 -0.836 -2.447 -6.073 1.00 0.00 C ATOM 112 CG ASP A 7 0.345 -2.012 -5.202 1.00 0.00 C ATOM 113 OD1 ASP A 7 0.771 -2.804 -4.377 1.00 0.00 O ATOM 114 OD2 ASP A 7 0.803 -0.894 -5.374 1.00 0.00 O ATOM 0 H ASP A 7 -1.250 -0.041 -5.750 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.009 -2.263 -6.056 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.842 -3.532 -6.177 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.733 -2.031 -7.075 1.00 0.00 H new ATOM 119 N TYR A 8 -1.733 -2.059 -3.018 1.00 0.00 N ATOM 120 CA TYR A 8 -1.908 -2.647 -1.640 1.00 0.00 C ATOM 121 C TYR A 8 -3.396 -2.613 -1.239 1.00 0.00 C ATOM 122 O TYR A 8 -3.874 -3.500 -0.559 1.00 0.00 O ATOM 123 CB TYR A 8 -1.088 -1.773 -0.672 1.00 0.00 C ATOM 124 CG TYR A 8 0.373 -1.811 -1.057 1.00 0.00 C ATOM 125 CD1 TYR A 8 1.135 -2.955 -0.799 1.00 0.00 C ATOM 126 CD2 TYR A 8 0.965 -0.701 -1.674 1.00 0.00 C ATOM 127 CE1 TYR A 8 2.489 -2.990 -1.157 1.00 0.00 C ATOM 128 CE2 TYR A 8 2.316 -0.736 -2.032 1.00 0.00 C ATOM 129 CZ TYR A 8 3.079 -1.881 -1.773 1.00 0.00 C ATOM 130 OH TYR A 8 4.413 -1.915 -2.126 1.00 0.00 O ATOM 0 H TYR A 8 -1.131 -1.237 -3.069 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.572 -3.684 -1.613 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.453 -0.746 -0.697 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.213 -2.131 0.350 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.680 -3.811 -0.324 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.377 0.183 -1.873 1.00 0.00 H new ATOM 0 HE1 TYR A 8 3.078 -3.873 -0.957 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.771 0.120 -2.508 1.00 0.00 H new ATOM 0 HH TYR A 8 4.499 -1.788 -3.094 1.00 0.00 H new ATOM 140 N CYS A 9 -4.134 -1.597 -1.653 1.00 0.00 N ATOM 141 CA CYS A 9 -5.590 -1.527 -1.281 1.00 0.00 C ATOM 142 C CYS A 9 -6.504 -2.090 -2.395 1.00 0.00 C ATOM 143 O CYS A 9 -7.711 -2.102 -2.240 1.00 0.00 O ATOM 144 CB CYS A 9 -5.887 -0.038 -1.069 1.00 0.00 C ATOM 145 SG CYS A 9 -5.249 0.484 0.538 1.00 0.00 S ATOM 0 H CYS A 9 -3.794 -0.824 -2.225 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.786 -2.128 -0.393 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.428 0.551 -1.863 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -6.961 0.140 -1.120 1.00 0.00 H new ATOM 150 N ASP A 10 -5.967 -2.553 -3.517 1.00 0.00 N ATOM 151 CA ASP A 10 -6.844 -3.097 -4.608 1.00 0.00 C ATOM 152 C ASP A 10 -7.941 -2.082 -4.981 1.00 0.00 C ATOM 153 O ASP A 10 -9.069 -2.455 -5.246 1.00 0.00 O ATOM 154 CB ASP A 10 -7.465 -4.374 -4.035 1.00 0.00 C ATOM 155 CG ASP A 10 -6.457 -5.520 -4.137 1.00 0.00 C ATOM 156 OD1 ASP A 10 -6.299 -6.049 -5.225 1.00 0.00 O ATOM 157 OD2 ASP A 10 -5.862 -5.852 -3.124 1.00 0.00 O ATOM 0 H ASP A 10 -4.967 -2.574 -3.716 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.278 -3.295 -5.518 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.750 -4.218 -2.995 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.375 -4.626 -4.580 1.00 0.00 H new ATOM 162 N THR A 11 -7.622 -0.802 -5.007 1.00 0.00 N ATOM 163 CA THR A 11 -8.650 0.221 -5.365 1.00 0.00 C ATOM 164 C THR A 11 -8.028 1.300 -6.266 1.00 0.00 C ATOM 165 O THR A 11 -6.822 1.375 -6.400 1.00 0.00 O ATOM 166 CB THR A 11 -9.108 0.820 -4.029 1.00 0.00 C ATOM 167 OG1 THR A 11 -10.090 1.817 -4.274 1.00 0.00 O ATOM 168 CG2 THR A 11 -7.917 1.447 -3.297 1.00 0.00 C ATOM 0 H THR A 11 -6.696 -0.430 -4.796 1.00 0.00 H new ATOM 0 HA THR A 11 -9.486 -0.208 -5.917 1.00 0.00 H new ATOM 0 HB THR A 11 -9.530 0.029 -3.409 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.386 2.201 -3.422 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.253 1.869 -2.350 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.164 0.683 -3.106 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.486 2.236 -3.913 1.00 0.00 H new ATOM 176 N TYR A 12 -8.837 2.132 -6.889 1.00 0.00 N ATOM 177 CA TYR A 12 -8.281 3.194 -7.781 1.00 0.00 C ATOM 178 C TYR A 12 -8.700 4.584 -7.277 1.00 0.00 C ATOM 179 O TYR A 12 -9.872 4.843 -7.074 1.00 0.00 O ATOM 180 CB TYR A 12 -8.905 2.906 -9.145 1.00 0.00 C ATOM 181 CG TYR A 12 -8.103 3.577 -10.234 1.00 0.00 C ATOM 182 CD1 TYR A 12 -6.885 3.026 -10.646 1.00 0.00 C ATOM 183 CD2 TYR A 12 -8.580 4.747 -10.837 1.00 0.00 C ATOM 184 CE1 TYR A 12 -6.143 3.642 -11.659 1.00 0.00 C ATOM 185 CE2 TYR A 12 -7.837 5.364 -11.851 1.00 0.00 C ATOM 186 CZ TYR A 12 -6.619 4.811 -12.262 1.00 0.00 C ATOM 187 OH TYR A 12 -5.888 5.420 -13.262 1.00 0.00 O ATOM 0 H TYR A 12 -9.854 2.117 -6.815 1.00 0.00 H new ATOM 0 HA TYR A 12 -7.192 3.189 -7.814 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -8.939 1.830 -9.318 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -9.934 3.265 -9.166 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -6.517 2.123 -10.181 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -9.520 5.173 -10.520 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.203 3.215 -11.976 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -8.204 6.267 -12.316 1.00 0.00 H new ATOM 0 HH TYR A 12 -6.496 5.879 -13.878 1.00 0.00 H new ATOM 197 N LEU A 13 -7.758 5.487 -7.079 1.00 0.00 N ATOM 198 CA LEU A 13 -8.137 6.861 -6.596 1.00 0.00 C ATOM 199 C LEU A 13 -8.529 7.741 -7.793 1.00 0.00 C ATOM 200 O LEU A 13 -8.303 7.373 -8.931 1.00 0.00 O ATOM 201 CB LEU A 13 -6.900 7.430 -5.882 1.00 0.00 C ATOM 202 CG LEU A 13 -6.772 6.790 -4.496 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.836 5.582 -4.574 1.00 0.00 C ATOM 204 CD2 LEU A 13 -6.202 7.814 -3.509 1.00 0.00 C ATOM 0 H LEU A 13 -6.760 5.335 -7.228 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.991 6.829 -5.919 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.004 7.232 -6.470 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.987 8.512 -5.788 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.755 6.466 -4.156 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.746 5.127 -3.587 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.242 4.852 -5.274 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.853 5.905 -4.916 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -6.111 7.358 -2.523 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.219 8.140 -3.850 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.869 8.674 -3.451 1.00 0.00 H new ATOM 216 N THR A 14 -9.126 8.893 -7.555 1.00 0.00 N ATOM 217 CA THR A 14 -9.535 9.769 -8.706 1.00 0.00 C ATOM 218 C THR A 14 -8.518 10.904 -8.949 1.00 0.00 C ATOM 219 O THR A 14 -8.336 11.330 -10.074 1.00 0.00 O ATOM 220 CB THR A 14 -10.928 10.331 -8.348 1.00 0.00 C ATOM 221 OG1 THR A 14 -11.449 11.030 -9.468 1.00 0.00 O ATOM 222 CG2 THR A 14 -10.849 11.287 -7.149 1.00 0.00 C ATOM 0 H THR A 14 -9.344 9.259 -6.628 1.00 0.00 H new ATOM 0 HA THR A 14 -9.567 9.198 -9.634 1.00 0.00 H new ATOM 0 HB THR A 14 -11.578 9.498 -8.082 1.00 0.00 H new ATOM 0 HG1 THR A 14 -12.334 11.388 -9.247 1.00 0.00 H new ATOM 0 HG21 THR A 14 -11.845 11.667 -6.920 1.00 0.00 H new ATOM 0 HG22 THR A 14 -10.456 10.753 -6.283 1.00 0.00 H new ATOM 0 HG23 THR A 14 -10.190 12.120 -7.391 1.00 0.00 H new ATOM 230 N HIS A 15 -7.858 11.402 -7.921 1.00 0.00 N ATOM 231 CA HIS A 15 -6.871 12.504 -8.138 1.00 0.00 C ATOM 232 C HIS A 15 -5.462 12.044 -7.734 1.00 0.00 C ATOM 233 O HIS A 15 -5.290 11.373 -6.734 1.00 0.00 O ATOM 234 CB HIS A 15 -7.337 13.650 -7.235 1.00 0.00 C ATOM 235 CG HIS A 15 -8.730 14.076 -7.617 1.00 0.00 C ATOM 236 ND1 HIS A 15 -9.135 14.195 -8.937 1.00 0.00 N ATOM 237 CD2 HIS A 15 -9.822 14.415 -6.858 1.00 0.00 C ATOM 238 CE1 HIS A 15 -10.422 14.590 -8.932 1.00 0.00 C ATOM 239 NE2 HIS A 15 -10.890 14.739 -7.691 1.00 0.00 N ATOM 0 H HIS A 15 -7.962 11.093 -6.954 1.00 0.00 H new ATOM 0 HA HIS A 15 -6.822 12.806 -9.184 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.318 13.332 -6.192 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.653 14.494 -7.323 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -9.849 14.428 -5.778 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -11.005 14.765 -9.824 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.828 15.028 -7.413 1.00 0.00 H new ATOM 247 N ASP A 16 -4.450 12.403 -8.498 1.00 0.00 N ATOM 248 CA ASP A 16 -3.059 11.986 -8.144 1.00 0.00 C ATOM 249 C ASP A 16 -2.216 13.224 -7.797 1.00 0.00 C ATOM 250 O ASP A 16 -1.661 13.862 -8.672 1.00 0.00 O ATOM 251 CB ASP A 16 -2.514 11.298 -9.396 1.00 0.00 C ATOM 252 CG ASP A 16 -1.107 10.766 -9.115 1.00 0.00 C ATOM 253 OD1 ASP A 16 -1.001 9.638 -8.664 1.00 0.00 O ATOM 254 OD2 ASP A 16 -0.160 11.497 -9.355 1.00 0.00 O ATOM 0 H ASP A 16 -4.532 12.964 -9.346 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.032 11.324 -7.278 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.172 10.480 -9.690 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.489 12.001 -10.228 1.00 0.00 H new ATOM 259 N SER A 17 -2.122 13.574 -6.531 1.00 0.00 N ATOM 260 CA SER A 17 -1.322 14.773 -6.140 1.00 0.00 C ATOM 261 C SER A 17 -0.524 14.480 -4.860 1.00 0.00 C ATOM 262 O SER A 17 -0.629 13.402 -4.311 1.00 0.00 O ATOM 263 CB SER A 17 -2.360 15.873 -5.898 1.00 0.00 C ATOM 264 OG SER A 17 -1.992 17.034 -6.632 1.00 0.00 O ATOM 0 H SER A 17 -2.566 13.079 -5.757 1.00 0.00 H new ATOM 0 HA SER A 17 -0.597 15.061 -6.902 1.00 0.00 H new ATOM 0 HB2 SER A 17 -3.348 15.531 -6.207 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.421 16.105 -4.835 1.00 0.00 H new ATOM 0 HG SER A 17 -2.655 17.740 -6.481 1.00 0.00 H new ATOM 270 N PRO A 18 0.250 15.447 -4.414 1.00 0.00 N ATOM 271 CA PRO A 18 1.056 15.252 -3.183 1.00 0.00 C ATOM 272 C PRO A 18 0.152 15.218 -1.935 1.00 0.00 C ATOM 273 O PRO A 18 0.449 14.526 -0.979 1.00 0.00 O ATOM 274 CB PRO A 18 1.987 16.461 -3.161 1.00 0.00 C ATOM 275 CG PRO A 18 1.285 17.508 -3.962 1.00 0.00 C ATOM 276 CD PRO A 18 0.452 16.789 -4.992 1.00 0.00 C ATOM 0 HA PRO A 18 1.600 14.308 -3.177 1.00 0.00 H new ATOM 0 HB2 PRO A 18 2.168 16.800 -2.141 1.00 0.00 H new ATOM 0 HB3 PRO A 18 2.958 16.219 -3.593 1.00 0.00 H new ATOM 0 HG2 PRO A 18 0.657 18.127 -3.322 1.00 0.00 H new ATOM 0 HG3 PRO A 18 2.003 18.173 -4.442 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -0.497 17.297 -5.163 1.00 0.00 H new ATOM 0 HD3 PRO A 18 0.963 16.737 -5.953 1.00 0.00 H new ATOM 284 N SER A 19 -0.951 15.946 -1.931 1.00 0.00 N ATOM 285 CA SER A 19 -1.854 15.918 -0.729 1.00 0.00 C ATOM 286 C SER A 19 -2.846 14.750 -0.852 1.00 0.00 C ATOM 287 O SER A 19 -3.069 14.026 0.099 1.00 0.00 O ATOM 288 CB SER A 19 -2.602 17.258 -0.714 1.00 0.00 C ATOM 289 OG SER A 19 -2.808 17.665 0.633 1.00 0.00 O ATOM 0 H SER A 19 -1.258 16.547 -2.695 1.00 0.00 H new ATOM 0 HA SER A 19 -1.290 15.778 0.193 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.029 18.014 -1.251 1.00 0.00 H new ATOM 0 HB3 SER A 19 -3.559 17.160 -1.227 1.00 0.00 H new ATOM 0 HG SER A 19 -3.284 18.522 0.647 1.00 0.00 H new ATOM 295 N VAL A 20 -3.438 14.552 -2.015 1.00 0.00 N ATOM 296 CA VAL A 20 -4.412 13.409 -2.171 1.00 0.00 C ATOM 297 C VAL A 20 -3.692 12.077 -1.893 1.00 0.00 C ATOM 298 O VAL A 20 -4.152 11.279 -1.097 1.00 0.00 O ATOM 299 CB VAL A 20 -4.924 13.455 -3.626 1.00 0.00 C ATOM 300 CG1 VAL A 20 -5.874 12.277 -3.886 1.00 0.00 C ATOM 301 CG2 VAL A 20 -5.668 14.775 -3.861 1.00 0.00 C ATOM 0 H VAL A 20 -3.293 15.120 -2.850 1.00 0.00 H new ATOM 0 HA VAL A 20 -5.243 13.492 -1.470 1.00 0.00 H new ATOM 0 HB VAL A 20 -4.076 13.385 -4.307 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -6.231 12.317 -4.915 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -5.344 11.339 -3.722 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -6.723 12.337 -3.205 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -6.031 14.810 -4.888 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -6.512 14.844 -3.175 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -4.990 15.611 -3.687 1.00 0.00 H new ATOM 311 N ARG A 21 -2.564 11.829 -2.532 1.00 0.00 N ATOM 312 CA ARG A 21 -1.830 10.533 -2.274 1.00 0.00 C ATOM 313 C ARG A 21 -1.483 10.432 -0.782 1.00 0.00 C ATOM 314 O ARG A 21 -1.777 9.438 -0.144 1.00 0.00 O ATOM 315 CB ARG A 21 -0.545 10.572 -3.117 1.00 0.00 C ATOM 316 CG ARG A 21 -0.903 10.506 -4.604 1.00 0.00 C ATOM 317 CD ARG A 21 0.258 11.058 -5.433 1.00 0.00 C ATOM 318 NE ARG A 21 1.089 9.870 -5.774 1.00 0.00 N ATOM 319 CZ ARG A 21 2.226 9.672 -5.166 1.00 0.00 C ATOM 320 NH1 ARG A 21 3.088 10.646 -5.061 1.00 0.00 N ATOM 321 NH2 ARG A 21 2.502 8.500 -4.663 1.00 0.00 N ATOM 0 H ARG A 21 -2.125 12.453 -3.209 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.439 9.670 -2.541 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.012 11.485 -2.907 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.102 9.736 -2.851 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.113 9.476 -4.893 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.808 11.082 -4.797 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -0.102 11.559 -6.332 1.00 0.00 H new ATOM 0 HD3 ARG A 21 0.832 11.792 -4.868 1.00 0.00 H new ATOM 0 HE ARG A 21 0.769 9.211 -6.483 1.00 0.00 H new ATOM 0 HH11 ARG A 21 2.873 11.562 -5.454 1.00 0.00 H new ATOM 0 HH12 ARG A 21 3.977 10.491 -4.586 1.00 0.00 H new ATOM 0 HH21 ARG A 21 1.829 7.738 -4.745 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.391 8.346 -4.188 1.00 0.00 H new ATOM 335 N LYS A 22 -0.882 11.460 -0.211 1.00 0.00 N ATOM 336 CA LYS A 22 -0.554 11.401 1.259 1.00 0.00 C ATOM 337 C LYS A 22 -1.860 11.255 2.054 1.00 0.00 C ATOM 338 O LYS A 22 -1.927 10.495 3.002 1.00 0.00 O ATOM 339 CB LYS A 22 0.149 12.720 1.621 1.00 0.00 C ATOM 340 CG LYS A 22 1.659 12.562 1.433 1.00 0.00 C ATOM 341 CD LYS A 22 2.393 13.510 2.382 1.00 0.00 C ATOM 342 CE LYS A 22 2.118 14.959 1.973 1.00 0.00 C ATOM 343 NZ LYS A 22 1.987 15.702 3.256 1.00 0.00 N ATOM 0 H LYS A 22 -0.610 12.320 -0.688 1.00 0.00 H new ATOM 0 HA LYS A 22 0.091 10.554 1.494 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -0.224 13.528 0.991 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -0.073 12.992 2.653 1.00 0.00 H new ATOM 0 HG2 LYS A 22 1.955 11.532 1.630 1.00 0.00 H new ATOM 0 HG3 LYS A 22 1.932 12.780 0.401 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.063 13.342 3.407 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.464 13.311 2.355 1.00 0.00 H new ATOM 0 HE2 LYS A 22 2.930 15.359 1.366 1.00 0.00 H new ATOM 0 HE3 LYS A 22 1.208 15.035 1.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 1.797 16.705 3.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 1.202 15.304 3.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 2.870 15.617 3.798 1.00 0.00 H new ATOM 357 N THR A 23 -2.917 11.953 1.659 1.00 0.00 N ATOM 358 CA THR A 23 -4.231 11.806 2.392 1.00 0.00 C ATOM 359 C THR A 23 -4.605 10.313 2.433 1.00 0.00 C ATOM 360 O THR A 23 -5.016 9.798 3.456 1.00 0.00 O ATOM 361 CB THR A 23 -5.275 12.607 1.589 1.00 0.00 C ATOM 362 OG1 THR A 23 -4.917 13.982 1.595 1.00 0.00 O ATOM 363 CG2 THR A 23 -6.663 12.446 2.214 1.00 0.00 C ATOM 0 H THR A 23 -2.926 12.606 0.875 1.00 0.00 H new ATOM 0 HA THR A 23 -4.178 12.175 3.416 1.00 0.00 H new ATOM 0 HB THR A 23 -5.300 12.231 0.566 1.00 0.00 H new ATOM 0 HG1 THR A 23 -4.045 14.095 1.162 1.00 0.00 H new ATOM 0 HG21 THR A 23 -7.390 13.017 1.637 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.943 11.393 2.211 1.00 0.00 H new ATOM 0 HG23 THR A 23 -6.645 12.814 3.240 1.00 0.00 H new ATOM 371 N HIS A 24 -4.430 9.607 1.330 1.00 0.00 N ATOM 372 CA HIS A 24 -4.740 8.138 1.331 1.00 0.00 C ATOM 373 C HIS A 24 -3.799 7.430 2.325 1.00 0.00 C ATOM 374 O HIS A 24 -4.207 6.534 3.039 1.00 0.00 O ATOM 375 CB HIS A 24 -4.479 7.627 -0.100 1.00 0.00 C ATOM 376 CG HIS A 24 -4.735 6.144 -0.160 1.00 0.00 C ATOM 377 ND1 HIS A 24 -5.997 5.613 -0.370 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.899 5.072 0.005 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.882 4.272 -0.320 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.620 3.890 -0.092 1.00 0.00 N ATOM 0 H HIS A 24 -4.091 9.981 0.444 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.770 7.942 1.627 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -5.126 8.147 -0.807 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -3.451 7.841 -0.392 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.855 6.140 -0.532 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.836 5.137 0.184 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.708 3.588 -0.448 1.00 0.00 H new ATOM 388 N CYS A 25 -2.540 7.827 2.373 1.00 0.00 N ATOM 389 CA CYS A 25 -1.583 7.171 3.320 1.00 0.00 C ATOM 390 C CYS A 25 -1.518 7.962 4.638 1.00 0.00 C ATOM 391 O CYS A 25 -0.458 8.387 5.057 1.00 0.00 O ATOM 392 CB CYS A 25 -0.226 7.204 2.610 1.00 0.00 C ATOM 393 SG CYS A 25 0.862 5.944 3.320 1.00 0.00 S ATOM 0 H CYS A 25 -2.142 8.571 1.800 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.885 6.154 3.570 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.358 7.025 1.543 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.226 8.190 2.714 1.00 0.00 H new ATOM 0 HG CYS A 25 2.012 5.973 2.715 1.00 0.00 H new ATOM 399 N SER A 26 -2.641 8.161 5.298 1.00 0.00 N ATOM 400 CA SER A 26 -2.624 8.922 6.584 1.00 0.00 C ATOM 401 C SER A 26 -3.055 8.015 7.748 1.00 0.00 C ATOM 402 O SER A 26 -3.743 8.454 8.652 1.00 0.00 O ATOM 403 CB SER A 26 -3.632 10.054 6.388 1.00 0.00 C ATOM 404 OG SER A 26 -2.934 11.249 6.057 1.00 0.00 O ATOM 0 H SER A 26 -3.559 7.830 5.000 1.00 0.00 H new ATOM 0 HA SER A 26 -1.630 9.297 6.826 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.335 9.798 5.596 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.215 10.199 7.297 1.00 0.00 H new ATOM 0 HG SER A 26 -2.566 11.173 5.152 1.00 0.00 H new ATOM 410 N GLY A 27 -2.661 6.756 7.742 1.00 0.00 N ATOM 411 CA GLY A 27 -3.059 5.846 8.854 1.00 0.00 C ATOM 412 C GLY A 27 -1.976 4.783 9.072 1.00 0.00 C ATOM 413 O GLY A 27 -1.623 4.061 8.157 1.00 0.00 O ATOM 0 H GLY A 27 -2.085 6.329 7.016 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.207 6.419 9.769 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -4.010 5.367 8.620 1.00 0.00 H new ATOM 417 N ARG A 28 -1.452 4.661 10.277 1.00 0.00 N ATOM 418 CA ARG A 28 -0.400 3.607 10.530 1.00 0.00 C ATOM 419 C ARG A 28 -0.916 2.216 10.097 1.00 0.00 C ATOM 420 O ARG A 28 -0.139 1.358 9.724 1.00 0.00 O ATOM 421 CB ARG A 28 -0.121 3.625 12.042 1.00 0.00 C ATOM 422 CG ARG A 28 0.961 2.596 12.383 1.00 0.00 C ATOM 423 CD ARG A 28 1.778 3.090 13.579 1.00 0.00 C ATOM 424 NE ARG A 28 3.184 2.707 13.270 1.00 0.00 N ATOM 425 CZ ARG A 28 4.026 3.606 12.843 1.00 0.00 C ATOM 426 NH1 ARG A 28 4.773 4.256 13.692 1.00 0.00 N ATOM 427 NH2 ARG A 28 4.122 3.856 11.564 1.00 0.00 N ATOM 0 H ARG A 28 -1.700 5.234 11.084 1.00 0.00 H new ATOM 0 HA ARG A 28 0.506 3.810 9.959 1.00 0.00 H new ATOM 0 HB2 ARG A 28 0.201 4.620 12.350 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.035 3.401 12.592 1.00 0.00 H new ATOM 0 HG2 ARG A 28 0.503 1.634 12.614 1.00 0.00 H new ATOM 0 HG3 ARG A 28 1.613 2.440 11.524 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.681 4.168 13.705 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.438 2.629 14.507 1.00 0.00 H new ATOM 0 HE ARG A 28 3.488 1.741 13.393 1.00 0.00 H new ATOM 0 HH11 ARG A 28 4.698 4.061 14.690 1.00 0.00 H new ATOM 0 HH12 ARG A 28 5.432 4.959 13.358 1.00 0.00 H new ATOM 0 HH21 ARG A 28 3.538 3.348 10.900 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.781 4.559 11.230 1.00 0.00 H new ATOM 441 N LYS A 29 -2.220 1.984 10.136 1.00 0.00 N ATOM 442 CA LYS A 29 -2.751 0.637 9.714 1.00 0.00 C ATOM 443 C LYS A 29 -2.381 0.341 8.249 1.00 0.00 C ATOM 444 O LYS A 29 -2.201 -0.807 7.885 1.00 0.00 O ATOM 445 CB LYS A 29 -4.280 0.695 9.868 1.00 0.00 C ATOM 446 CG LYS A 29 -4.661 0.370 11.313 1.00 0.00 C ATOM 447 CD LYS A 29 -5.913 1.160 11.702 1.00 0.00 C ATOM 448 CE LYS A 29 -6.383 0.721 13.091 1.00 0.00 C ATOM 449 NZ LYS A 29 -7.844 1.011 13.111 1.00 0.00 N ATOM 0 H LYS A 29 -2.925 2.657 10.436 1.00 0.00 H new ATOM 0 HA LYS A 29 -2.320 -0.155 10.327 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -4.646 1.686 9.599 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -4.752 -0.015 9.188 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -4.845 -0.699 11.420 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -3.838 0.620 11.982 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -5.697 2.228 11.700 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -6.703 0.994 10.970 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -6.188 -0.338 13.257 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -5.861 1.268 13.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.240 0.737 14.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -7.998 2.028 12.957 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -8.315 0.471 12.357 1.00 0.00 H new ATOM 463 N HIS A 30 -2.277 1.351 7.395 1.00 0.00 N ATOM 464 CA HIS A 30 -1.925 1.083 5.945 1.00 0.00 C ATOM 465 C HIS A 30 -0.700 0.154 5.837 1.00 0.00 C ATOM 466 O HIS A 30 -0.654 -0.708 4.978 1.00 0.00 O ATOM 467 CB HIS A 30 -1.601 2.444 5.308 1.00 0.00 C ATOM 468 CG HIS A 30 -1.738 2.339 3.813 1.00 0.00 C ATOM 469 ND1 HIS A 30 -0.640 2.224 2.975 1.00 0.00 N ATOM 470 CD2 HIS A 30 -2.838 2.324 2.995 1.00 0.00 C ATOM 471 CE1 HIS A 30 -1.103 2.144 1.713 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.437 2.200 1.668 1.00 0.00 N ATOM 0 H HIS A 30 -2.418 2.333 7.634 1.00 0.00 H new ATOM 0 HA HIS A 30 -2.755 0.590 5.439 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.275 3.209 5.694 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.588 2.750 5.571 1.00 0.00 H new ATOM 0 HD1 HIS A 30 0.339 2.204 3.262 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.862 2.397 3.330 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.472 2.046 0.842 1.00 0.00 H new ATOM 480 N LYS A 31 0.282 0.308 6.703 1.00 0.00 N ATOM 481 CA LYS A 31 1.482 -0.601 6.625 1.00 0.00 C ATOM 482 C LYS A 31 1.039 -2.039 6.917 1.00 0.00 C ATOM 483 O LYS A 31 1.262 -2.930 6.118 1.00 0.00 O ATOM 484 CB LYS A 31 2.483 -0.121 7.689 1.00 0.00 C ATOM 485 CG LYS A 31 3.910 -0.417 7.219 1.00 0.00 C ATOM 486 CD LYS A 31 4.777 -0.803 8.420 1.00 0.00 C ATOM 487 CE LYS A 31 6.254 -0.633 8.060 1.00 0.00 C ATOM 488 NZ LYS A 31 6.703 -1.985 7.627 1.00 0.00 N ATOM 0 H LYS A 31 0.307 1.007 7.445 1.00 0.00 H new ATOM 0 HA LYS A 31 1.941 -0.577 5.637 1.00 0.00 H new ATOM 0 HB2 LYS A 31 2.360 0.948 7.863 1.00 0.00 H new ATOM 0 HB3 LYS A 31 2.290 -0.622 8.637 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.902 -1.226 6.488 1.00 0.00 H new ATOM 0 HG3 LYS A 31 4.329 0.458 6.722 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.527 -0.179 9.278 1.00 0.00 H new ATOM 0 HD3 LYS A 31 4.579 -1.835 8.708 1.00 0.00 H new ATOM 0 HE2 LYS A 31 6.384 0.100 7.264 1.00 0.00 H new ATOM 0 HE3 LYS A 31 6.831 -0.281 8.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 7.708 -1.949 7.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 6.573 -2.660 8.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 6.141 -2.291 6.807 1.00 0.00 H new ATOM 502 N GLU A 32 0.389 -2.275 8.042 1.00 0.00 N ATOM 503 CA GLU A 32 -0.085 -3.675 8.342 1.00 0.00 C ATOM 504 C GLU A 32 -1.069 -4.117 7.246 1.00 0.00 C ATOM 505 O GLU A 32 -1.044 -5.252 6.809 1.00 0.00 O ATOM 506 CB GLU A 32 -0.793 -3.625 9.706 1.00 0.00 C ATOM 507 CG GLU A 32 -0.963 -5.047 10.244 1.00 0.00 C ATOM 508 CD GLU A 32 -2.149 -5.089 11.210 1.00 0.00 C ATOM 509 OE1 GLU A 32 -2.899 -6.049 11.155 1.00 0.00 O ATOM 510 OE2 GLU A 32 -2.286 -4.160 11.989 1.00 0.00 O ATOM 0 H GLU A 32 0.170 -1.576 8.751 1.00 0.00 H new ATOM 0 HA GLU A 32 0.743 -4.384 8.368 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -0.212 -3.026 10.408 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -1.766 -3.144 9.605 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -1.127 -5.742 9.420 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -0.054 -5.365 10.754 1.00 0.00 H new ATOM 517 N ASN A 33 -1.928 -3.224 6.784 1.00 0.00 N ATOM 518 CA ASN A 33 -2.899 -3.608 5.695 1.00 0.00 C ATOM 519 C ASN A 33 -2.135 -4.155 4.474 1.00 0.00 C ATOM 520 O ASN A 33 -2.586 -5.079 3.824 1.00 0.00 O ATOM 521 CB ASN A 33 -3.660 -2.327 5.311 1.00 0.00 C ATOM 522 CG ASN A 33 -4.783 -2.076 6.325 1.00 0.00 C ATOM 523 OD1 ASN A 33 -5.291 -3.004 6.922 1.00 0.00 O ATOM 524 ND2 ASN A 33 -5.198 -0.853 6.550 1.00 0.00 N ATOM 0 H ASN A 33 -1.998 -2.260 7.109 1.00 0.00 H new ATOM 0 HA ASN A 33 -3.584 -4.385 6.035 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -2.977 -1.478 5.291 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.076 -2.425 4.308 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -5.945 -0.684 7.224 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -4.774 -0.071 6.051 1.00 0.00 H new ATOM 531 N VAL A 34 -0.976 -3.598 4.156 1.00 0.00 N ATOM 532 CA VAL A 34 -0.198 -4.114 2.967 1.00 0.00 C ATOM 533 C VAL A 34 0.050 -5.632 3.115 1.00 0.00 C ATOM 534 O VAL A 34 0.014 -6.358 2.139 1.00 0.00 O ATOM 535 CB VAL A 34 1.128 -3.320 2.941 1.00 0.00 C ATOM 536 CG1 VAL A 34 2.126 -3.943 1.951 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.824 -1.882 2.512 1.00 0.00 C ATOM 0 H VAL A 34 -0.543 -2.823 4.658 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.742 -3.976 2.032 1.00 0.00 H new ATOM 0 HB VAL A 34 1.574 -3.342 3.935 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.050 -3.364 1.953 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.340 -4.970 2.248 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.696 -3.937 0.949 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.749 -1.306 2.488 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.373 -1.886 1.520 1.00 0.00 H new ATOM 0 HG23 VAL A 34 0.133 -1.429 3.223 1.00 0.00 H new ATOM 547 N LYS A 35 0.286 -6.123 4.320 1.00 0.00 N ATOM 548 CA LYS A 35 0.515 -7.608 4.484 1.00 0.00 C ATOM 549 C LYS A 35 -0.699 -8.376 3.943 1.00 0.00 C ATOM 550 O LYS A 35 -0.551 -9.369 3.257 1.00 0.00 O ATOM 551 CB LYS A 35 0.685 -7.873 5.989 1.00 0.00 C ATOM 552 CG LYS A 35 1.049 -9.342 6.211 1.00 0.00 C ATOM 553 CD LYS A 35 0.464 -9.818 7.542 1.00 0.00 C ATOM 554 CE LYS A 35 0.295 -11.339 7.512 1.00 0.00 C ATOM 555 NZ LYS A 35 -0.501 -11.660 8.729 1.00 0.00 N ATOM 0 H LYS A 35 0.330 -5.575 5.179 1.00 0.00 H new ATOM 0 HA LYS A 35 1.397 -7.937 3.935 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.464 -7.229 6.397 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.237 -7.632 6.518 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.663 -9.951 5.394 1.00 0.00 H new ATOM 0 HG3 LYS A 35 2.132 -9.463 6.214 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.121 -9.531 8.363 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.498 -9.338 7.721 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -0.220 -11.662 6.607 1.00 0.00 H new ATOM 0 HE3 LYS A 35 1.261 -11.844 7.527 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -0.659 -12.687 8.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 0.017 -11.347 9.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.417 -11.170 8.684 1.00 0.00 H new ATOM 569 N ASP A 36 -1.900 -7.912 4.227 1.00 0.00 N ATOM 570 CA ASP A 36 -3.114 -8.624 3.691 1.00 0.00 C ATOM 571 C ASP A 36 -3.074 -8.664 2.150 1.00 0.00 C ATOM 572 O ASP A 36 -3.640 -9.555 1.544 1.00 0.00 O ATOM 573 CB ASP A 36 -4.341 -7.825 4.165 1.00 0.00 C ATOM 574 CG ASP A 36 -5.618 -8.551 3.735 1.00 0.00 C ATOM 575 OD1 ASP A 36 -6.464 -7.912 3.131 1.00 0.00 O ATOM 576 OD2 ASP A 36 -5.729 -9.731 4.020 1.00 0.00 O ATOM 0 H ASP A 36 -2.091 -7.087 4.796 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.151 -9.653 4.048 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.320 -7.714 5.249 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.320 -6.821 3.742 1.00 0.00 H new ATOM 581 N TYR A 37 -2.416 -7.712 1.503 1.00 0.00 N ATOM 582 CA TYR A 37 -2.369 -7.736 -0.003 1.00 0.00 C ATOM 583 C TYR A 37 -1.495 -8.900 -0.493 1.00 0.00 C ATOM 584 O TYR A 37 -1.929 -9.697 -1.304 1.00 0.00 O ATOM 585 CB TYR A 37 -1.768 -6.394 -0.451 1.00 0.00 C ATOM 586 CG TYR A 37 -1.821 -6.296 -1.957 1.00 0.00 C ATOM 587 CD1 TYR A 37 -0.649 -6.049 -2.684 1.00 0.00 C ATOM 588 CD2 TYR A 37 -3.040 -6.453 -2.627 1.00 0.00 C ATOM 589 CE1 TYR A 37 -0.698 -5.959 -4.080 1.00 0.00 C ATOM 590 CE2 TYR A 37 -3.088 -6.363 -4.023 1.00 0.00 C ATOM 591 CZ TYR A 37 -1.917 -6.116 -4.750 1.00 0.00 C ATOM 592 OH TYR A 37 -1.966 -6.027 -6.126 1.00 0.00 O ATOM 0 H TYR A 37 -1.921 -6.937 1.945 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.366 -7.877 -0.420 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.320 -5.568 -0.003 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.737 -6.312 -0.107 1.00 0.00 H new ATOM 0 HD1 TYR A 37 0.292 -5.928 -2.168 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -3.943 -6.644 -2.067 1.00 0.00 H new ATOM 0 HE1 TYR A 37 0.205 -5.768 -4.641 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -4.029 -6.484 -4.540 1.00 0.00 H new ATOM 0 HH TYR A 37 -2.888 -6.161 -6.430 1.00 0.00 H new ATOM 602 N TYR A 38 -0.270 -9.017 -0.011 1.00 0.00 N ATOM 603 CA TYR A 38 0.598 -10.153 -0.475 1.00 0.00 C ATOM 604 C TYR A 38 0.575 -11.339 0.515 1.00 0.00 C ATOM 605 O TYR A 38 1.463 -12.170 0.493 1.00 0.00 O ATOM 606 CB TYR A 38 2.023 -9.582 -0.642 1.00 0.00 C ATOM 607 CG TYR A 38 2.614 -9.155 0.687 1.00 0.00 C ATOM 608 CD1 TYR A 38 2.587 -7.807 1.064 1.00 0.00 C ATOM 609 CD2 TYR A 38 3.205 -10.102 1.535 1.00 0.00 C ATOM 610 CE1 TYR A 38 3.143 -7.407 2.282 1.00 0.00 C ATOM 611 CE2 TYR A 38 3.760 -9.701 2.756 1.00 0.00 C ATOM 612 CZ TYR A 38 3.728 -8.353 3.129 1.00 0.00 C ATOM 613 OH TYR A 38 4.277 -7.957 4.332 1.00 0.00 O ATOM 0 H TYR A 38 0.156 -8.388 0.669 1.00 0.00 H new ATOM 0 HA TYR A 38 0.228 -10.554 -1.418 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.665 -10.334 -1.101 1.00 0.00 H new ATOM 0 HB3 TYR A 38 1.996 -8.729 -1.320 1.00 0.00 H new ATOM 0 HD1 TYR A 38 2.135 -7.074 0.412 1.00 0.00 H new ATOM 0 HD2 TYR A 38 3.232 -11.142 1.246 1.00 0.00 H new ATOM 0 HE1 TYR A 38 3.121 -6.366 2.569 1.00 0.00 H new ATOM 0 HE2 TYR A 38 4.213 -10.432 3.410 1.00 0.00 H new ATOM 0 HH TYR A 38 4.424 -8.743 4.899 1.00 0.00 H new ATOM 623 N GLN A 39 -0.434 -11.453 1.365 1.00 0.00 N ATOM 624 CA GLN A 39 -0.467 -12.621 2.320 1.00 0.00 C ATOM 625 C GLN A 39 -0.528 -13.937 1.532 1.00 0.00 C ATOM 626 O GLN A 39 0.115 -14.907 1.888 1.00 0.00 O ATOM 627 CB GLN A 39 -1.731 -12.458 3.181 1.00 0.00 C ATOM 628 CG GLN A 39 -1.718 -13.491 4.310 1.00 0.00 C ATOM 629 CD GLN A 39 -2.526 -14.726 3.889 1.00 0.00 C ATOM 630 OE1 GLN A 39 -3.623 -14.597 3.384 1.00 0.00 O ATOM 631 NE2 GLN A 39 -2.031 -15.925 4.072 1.00 0.00 N ATOM 0 H GLN A 39 -1.217 -10.804 1.437 1.00 0.00 H new ATOM 0 HA GLN A 39 0.426 -12.645 2.944 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.774 -11.451 3.596 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.622 -12.587 2.566 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -0.692 -13.777 4.542 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -2.142 -13.059 5.217 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -1.110 -16.037 4.496 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -2.567 -16.746 3.791 1.00 0.00 H new ATOM 640 N LYS A 40 -1.291 -13.980 0.461 1.00 0.00 N ATOM 641 CA LYS A 40 -1.384 -15.236 -0.350 1.00 0.00 C ATOM 642 C LYS A 40 -0.874 -15.002 -1.785 1.00 0.00 C ATOM 643 O LYS A 40 -1.348 -15.621 -2.717 1.00 0.00 O ATOM 644 CB LYS A 40 -2.872 -15.561 -0.376 1.00 0.00 C ATOM 645 CG LYS A 40 -3.081 -17.083 -0.336 1.00 0.00 C ATOM 646 CD LYS A 40 -3.703 -17.562 -1.652 1.00 0.00 C ATOM 647 CE LYS A 40 -2.599 -18.056 -2.596 1.00 0.00 C ATOM 648 NZ LYS A 40 -3.037 -19.413 -3.032 1.00 0.00 N ATOM 0 H LYS A 40 -1.851 -13.200 0.116 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.780 -16.040 0.071 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -3.369 -15.095 0.475 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -3.327 -15.147 -1.276 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -2.128 -17.585 -0.171 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -3.729 -17.347 0.499 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -4.415 -18.364 -1.458 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -4.258 -16.749 -2.120 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -2.481 -17.387 -3.449 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -1.636 -18.097 -2.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -2.330 -19.814 -3.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -3.134 -20.030 -2.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.953 -19.342 -3.519 1.00 0.00 H new ATOM 662 N TRP A 41 0.080 -14.116 -1.972 1.00 0.00 N ATOM 663 CA TRP A 41 0.600 -13.860 -3.364 1.00 0.00 C ATOM 664 C TRP A 41 1.549 -14.989 -3.795 1.00 0.00 C ATOM 665 O TRP A 41 1.311 -15.654 -4.785 1.00 0.00 O ATOM 666 CB TRP A 41 1.353 -12.520 -3.309 1.00 0.00 C ATOM 667 CG TRP A 41 1.815 -12.145 -4.681 1.00 0.00 C ATOM 668 CD1 TRP A 41 1.030 -12.104 -5.782 1.00 0.00 C ATOM 669 CD2 TRP A 41 3.151 -11.759 -5.116 1.00 0.00 C ATOM 670 NE1 TRP A 41 1.799 -11.715 -6.864 1.00 0.00 N ATOM 671 CE2 TRP A 41 3.114 -11.491 -6.505 1.00 0.00 C ATOM 672 CE3 TRP A 41 4.380 -11.616 -4.447 1.00 0.00 C ATOM 673 CZ2 TRP A 41 4.254 -11.096 -7.205 1.00 0.00 C ATOM 674 CZ3 TRP A 41 5.530 -11.219 -5.148 1.00 0.00 C ATOM 675 CH2 TRP A 41 5.467 -10.960 -6.525 1.00 0.00 C ATOM 0 H TRP A 41 0.518 -13.564 -1.234 1.00 0.00 H new ATOM 0 HA TRP A 41 -0.214 -13.824 -4.088 1.00 0.00 H new ATOM 0 HB2 TRP A 41 0.702 -11.742 -2.909 1.00 0.00 H new ATOM 0 HB3 TRP A 41 2.207 -12.599 -2.636 1.00 0.00 H new ATOM 0 HD1 TRP A 41 -0.024 -12.337 -5.811 1.00 0.00 H new ATOM 0 HE1 TRP A 41 1.439 -11.607 -7.812 1.00 0.00 H new ATOM 0 HE3 TRP A 41 4.440 -11.813 -3.387 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 4.199 -10.897 -8.265 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.468 -11.112 -4.624 1.00 0.00 H new ATOM 0 HH2 TRP A 41 6.355 -10.656 -7.059 1.00 0.00 H new ATOM 686 N MET A 42 2.624 -15.214 -3.065 1.00 0.00 N ATOM 687 CA MET A 42 3.575 -16.300 -3.453 1.00 0.00 C ATOM 688 C MET A 42 4.027 -17.089 -2.214 1.00 0.00 C ATOM 689 O MET A 42 3.820 -18.285 -2.131 1.00 0.00 O ATOM 690 CB MET A 42 4.763 -15.574 -4.090 1.00 0.00 C ATOM 691 CG MET A 42 5.239 -16.348 -5.320 1.00 0.00 C ATOM 692 SD MET A 42 3.998 -16.223 -6.632 1.00 0.00 S ATOM 693 CE MET A 42 4.073 -14.428 -6.848 1.00 0.00 C ATOM 0 H MET A 42 2.877 -14.694 -2.225 1.00 0.00 H new ATOM 0 HA MET A 42 3.121 -17.020 -4.134 1.00 0.00 H new ATOM 0 HB2 MET A 42 4.474 -14.562 -4.374 1.00 0.00 H new ATOM 0 HB3 MET A 42 5.575 -15.483 -3.369 1.00 0.00 H new ATOM 0 HG2 MET A 42 6.192 -15.949 -5.667 1.00 0.00 H new ATOM 0 HG3 MET A 42 5.407 -17.394 -5.062 1.00 0.00 H new ATOM 0 HE1 MET A 42 3.175 -13.973 -6.430 1.00 0.00 H new ATOM 0 HE2 MET A 42 4.951 -14.036 -6.334 1.00 0.00 H new ATOM 0 HE3 MET A 42 4.138 -14.192 -7.910 1.00 0.00 H new ATOM 703 N GLU A 43 4.644 -16.435 -1.250 1.00 0.00 N ATOM 704 CA GLU A 43 5.105 -17.163 -0.029 1.00 0.00 C ATOM 705 C GLU A 43 4.340 -16.670 1.210 1.00 0.00 C ATOM 706 O GLU A 43 3.414 -15.888 1.097 1.00 0.00 O ATOM 707 CB GLU A 43 6.595 -16.834 0.093 1.00 0.00 C ATOM 708 CG GLU A 43 7.340 -17.377 -1.128 1.00 0.00 C ATOM 709 CD GLU A 43 8.768 -16.831 -1.140 1.00 0.00 C ATOM 710 OE1 GLU A 43 8.944 -15.696 -1.552 1.00 0.00 O ATOM 711 OE2 GLU A 43 9.662 -17.558 -0.735 1.00 0.00 O ATOM 0 H GLU A 43 4.845 -15.435 -1.261 1.00 0.00 H new ATOM 0 HA GLU A 43 4.929 -18.236 -0.101 1.00 0.00 H new ATOM 0 HB2 GLU A 43 6.735 -15.756 0.168 1.00 0.00 H new ATOM 0 HB3 GLU A 43 7.001 -17.272 1.005 1.00 0.00 H new ATOM 0 HG2 GLU A 43 7.356 -18.467 -1.102 1.00 0.00 H new ATOM 0 HG3 GLU A 43 6.821 -17.088 -2.042 1.00 0.00 H new ATOM 718 N GLU A 44 4.717 -17.118 2.391 1.00 0.00 N ATOM 719 CA GLU A 44 3.996 -16.663 3.629 1.00 0.00 C ATOM 720 C GLU A 44 4.753 -15.509 4.311 1.00 0.00 C ATOM 721 O GLU A 44 4.141 -14.609 4.856 1.00 0.00 O ATOM 722 CB GLU A 44 3.937 -17.884 4.555 1.00 0.00 C ATOM 723 CG GLU A 44 2.649 -17.837 5.380 1.00 0.00 C ATOM 724 CD GLU A 44 2.390 -19.210 6.002 1.00 0.00 C ATOM 725 OE1 GLU A 44 1.252 -19.648 5.969 1.00 0.00 O ATOM 726 OE2 GLU A 44 3.334 -19.800 6.501 1.00 0.00 O ATOM 0 H GLU A 44 5.484 -17.772 2.549 1.00 0.00 H new ATOM 0 HA GLU A 44 3.000 -16.290 3.391 1.00 0.00 H new ATOM 0 HB2 GLU A 44 3.972 -18.801 3.967 1.00 0.00 H new ATOM 0 HB3 GLU A 44 4.804 -17.895 5.215 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.733 -17.082 6.162 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.810 -17.549 4.747 1.00 0.00 H new ATOM 733 N GLN A 45 6.073 -15.517 4.291 1.00 0.00 N ATOM 734 CA GLN A 45 6.834 -14.406 4.947 1.00 0.00 C ATOM 735 C GLN A 45 7.437 -13.471 3.887 1.00 0.00 C ATOM 736 O GLN A 45 8.591 -13.605 3.526 1.00 0.00 O ATOM 737 CB GLN A 45 7.944 -15.088 5.754 1.00 0.00 C ATOM 738 CG GLN A 45 8.728 -14.033 6.538 1.00 0.00 C ATOM 739 CD GLN A 45 9.947 -14.688 7.199 1.00 0.00 C ATOM 740 OE1 GLN A 45 9.816 -15.348 8.210 1.00 0.00 O ATOM 741 NE2 GLN A 45 11.138 -14.536 6.672 1.00 0.00 N ATOM 0 H GLN A 45 6.646 -16.238 3.853 1.00 0.00 H new ATOM 0 HA GLN A 45 6.191 -13.796 5.582 1.00 0.00 H new ATOM 0 HB2 GLN A 45 7.514 -15.819 6.438 1.00 0.00 H new ATOM 0 HB3 GLN A 45 8.613 -15.631 5.086 1.00 0.00 H new ATOM 0 HG2 GLN A 45 9.049 -13.233 5.871 1.00 0.00 H new ATOM 0 HG3 GLN A 45 8.090 -13.579 7.296 1.00 0.00 H new ATOM 0 HE21 GLN A 45 11.253 -13.983 5.823 1.00 0.00 H new ATOM 0 HE22 GLN A 45 11.949 -14.971 7.111 1.00 0.00 H new ATOM 750 N ALA A 46 6.671 -12.520 3.390 1.00 0.00 N ATOM 751 CA ALA A 46 7.211 -11.581 2.362 1.00 0.00 C ATOM 752 C ALA A 46 7.243 -10.153 2.925 1.00 0.00 C ATOM 753 O ALA A 46 6.479 -9.300 2.511 1.00 0.00 O ATOM 754 CB ALA A 46 6.245 -11.684 1.179 1.00 0.00 C ATOM 0 H ALA A 46 5.699 -12.359 3.655 1.00 0.00 H new ATOM 0 HA ALA A 46 8.231 -11.827 2.066 1.00 0.00 H new ATOM 0 HB1 ALA A 46 6.576 -11.020 0.380 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.226 -12.711 0.813 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.244 -11.394 1.500 1.00 0.00 H new ATOM 760 N GLN A 47 8.125 -9.881 3.866 1.00 0.00 N ATOM 761 CA GLN A 47 8.199 -8.504 4.445 1.00 0.00 C ATOM 762 C GLN A 47 9.547 -7.844 4.099 1.00 0.00 C ATOM 763 O GLN A 47 10.082 -7.082 4.883 1.00 0.00 O ATOM 764 CB GLN A 47 8.059 -8.696 5.961 1.00 0.00 C ATOM 765 CG GLN A 47 6.934 -7.802 6.493 1.00 0.00 C ATOM 766 CD GLN A 47 7.225 -7.425 7.950 1.00 0.00 C ATOM 767 OE1 GLN A 47 8.369 -7.257 8.325 1.00 0.00 O ATOM 768 NE2 GLN A 47 6.237 -7.281 8.799 1.00 0.00 N ATOM 0 H GLN A 47 8.790 -10.551 4.252 1.00 0.00 H new ATOM 0 HA GLN A 47 7.422 -7.851 4.047 1.00 0.00 H new ATOM 0 HB2 GLN A 47 7.844 -9.741 6.187 1.00 0.00 H new ATOM 0 HB3 GLN A 47 8.998 -8.449 6.457 1.00 0.00 H new ATOM 0 HG2 GLN A 47 6.851 -6.902 5.883 1.00 0.00 H new ATOM 0 HG3 GLN A 47 5.979 -8.322 6.425 1.00 0.00 H new ATOM 0 HE21 GLN A 47 5.275 -7.421 8.490 1.00 0.00 H new ATOM 0 HE22 GLN A 47 6.430 -7.029 9.768 1.00 0.00 H new ATOM 777 N SER A 48 10.093 -8.111 2.929 1.00 0.00 N ATOM 778 CA SER A 48 11.393 -7.476 2.543 1.00 0.00 C ATOM 779 C SER A 48 11.135 -6.409 1.468 1.00 0.00 C ATOM 780 O SER A 48 11.516 -5.264 1.623 1.00 0.00 O ATOM 781 CB SER A 48 12.258 -8.609 1.984 1.00 0.00 C ATOM 782 OG SER A 48 13.626 -8.227 2.037 1.00 0.00 O ATOM 0 H SER A 48 9.694 -8.739 2.231 1.00 0.00 H new ATOM 0 HA SER A 48 11.884 -6.987 3.384 1.00 0.00 H new ATOM 0 HB2 SER A 48 12.101 -9.520 2.561 1.00 0.00 H new ATOM 0 HB3 SER A 48 11.970 -8.829 0.956 1.00 0.00 H new ATOM 0 HG SER A 48 14.182 -8.951 1.681 1.00 0.00 H new ATOM 788 N LEU A 49 10.475 -6.771 0.385 1.00 0.00 N ATOM 789 CA LEU A 49 10.180 -5.754 -0.689 1.00 0.00 C ATOM 790 C LEU A 49 9.281 -4.613 -0.152 1.00 0.00 C ATOM 791 O LEU A 49 9.249 -3.542 -0.728 1.00 0.00 O ATOM 792 CB LEU A 49 9.468 -6.503 -1.835 1.00 0.00 C ATOM 793 CG LEU A 49 8.145 -7.117 -1.333 1.00 0.00 C ATOM 794 CD1 LEU A 49 7.001 -6.713 -2.267 1.00 0.00 C ATOM 795 CD2 LEU A 49 8.260 -8.649 -1.304 1.00 0.00 C ATOM 0 H LEU A 49 10.132 -7.713 0.199 1.00 0.00 H new ATOM 0 HA LEU A 49 11.105 -5.292 -1.034 1.00 0.00 H new ATOM 0 HB2 LEU A 49 9.269 -5.817 -2.658 1.00 0.00 H new ATOM 0 HB3 LEU A 49 10.117 -7.288 -2.224 1.00 0.00 H new ATOM 0 HG LEU A 49 7.942 -6.749 -0.327 1.00 0.00 H new ATOM 0 HD11 LEU A 49 6.068 -7.149 -1.909 1.00 0.00 H new ATOM 0 HD12 LEU A 49 6.911 -5.627 -2.284 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.208 -7.076 -3.274 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.323 -9.078 -0.949 1.00 0.00 H new ATOM 0 HD22 LEU A 49 8.470 -9.017 -2.308 1.00 0.00 H new ATOM 0 HD23 LEU A 49 9.069 -8.941 -0.634 1.00 0.00 H new ATOM 807 N ILE A 50 8.555 -4.818 0.936 1.00 0.00 N ATOM 808 CA ILE A 50 7.681 -3.710 1.467 1.00 0.00 C ATOM 809 C ILE A 50 8.541 -2.680 2.220 1.00 0.00 C ATOM 810 O ILE A 50 8.326 -1.489 2.101 1.00 0.00 O ATOM 811 CB ILE A 50 6.675 -4.372 2.430 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.853 -5.432 1.677 1.00 0.00 C ATOM 813 CG2 ILE A 50 5.738 -3.308 3.015 1.00 0.00 C ATOM 814 CD1 ILE A 50 5.055 -4.781 0.540 1.00 0.00 C ATOM 0 H ILE A 50 8.531 -5.688 1.468 1.00 0.00 H new ATOM 0 HA ILE A 50 7.167 -3.187 0.661 1.00 0.00 H new ATOM 0 HB ILE A 50 7.221 -4.853 3.242 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.517 -6.196 1.273 1.00 0.00 H new ATOM 0 HG13 ILE A 50 5.173 -5.932 2.367 1.00 0.00 H new ATOM 0 HG21 ILE A 50 5.029 -3.781 3.695 1.00 0.00 H new ATOM 0 HG22 ILE A 50 6.324 -2.567 3.559 1.00 0.00 H new ATOM 0 HG23 ILE A 50 5.194 -2.818 2.207 1.00 0.00 H new ATOM 0 HD11 ILE A 50 4.479 -5.544 0.017 1.00 0.00 H new ATOM 0 HD12 ILE A 50 4.377 -4.034 0.953 1.00 0.00 H new ATOM 0 HD13 ILE A 50 5.741 -4.302 -0.158 1.00 0.00 H new ATOM 826 N ASP A 51 9.513 -3.125 2.995 1.00 0.00 N ATOM 827 CA ASP A 51 10.374 -2.142 3.750 1.00 0.00 C ATOM 828 C ASP A 51 11.066 -1.175 2.773 1.00 0.00 C ATOM 829 O ASP A 51 11.193 0.002 3.054 1.00 0.00 O ATOM 830 CB ASP A 51 11.428 -2.966 4.509 1.00 0.00 C ATOM 831 CG ASP A 51 11.896 -2.187 5.739 1.00 0.00 C ATOM 832 OD1 ASP A 51 13.086 -2.208 6.011 1.00 0.00 O ATOM 833 OD2 ASP A 51 11.058 -1.584 6.388 1.00 0.00 O ATOM 0 H ASP A 51 9.745 -4.108 3.136 1.00 0.00 H new ATOM 0 HA ASP A 51 9.771 -1.546 4.435 1.00 0.00 H new ATOM 0 HB2 ASP A 51 11.007 -3.925 4.811 1.00 0.00 H new ATOM 0 HB3 ASP A 51 12.275 -3.181 3.858 1.00 0.00 H new ATOM 838 N LYS A 52 11.510 -1.655 1.627 1.00 0.00 N ATOM 839 CA LYS A 52 12.188 -0.732 0.646 1.00 0.00 C ATOM 840 C LYS A 52 11.150 0.181 -0.029 1.00 0.00 C ATOM 841 O LYS A 52 11.417 1.342 -0.279 1.00 0.00 O ATOM 842 CB LYS A 52 12.873 -1.623 -0.402 1.00 0.00 C ATOM 843 CG LYS A 52 14.077 -0.886 -0.991 1.00 0.00 C ATOM 844 CD LYS A 52 15.227 -0.896 0.018 1.00 0.00 C ATOM 845 CE LYS A 52 16.260 0.162 -0.374 1.00 0.00 C ATOM 846 NZ LYS A 52 15.768 1.426 0.242 1.00 0.00 N ATOM 0 H LYS A 52 11.435 -2.628 1.332 1.00 0.00 H new ATOM 0 HA LYS A 52 12.913 -0.092 1.149 1.00 0.00 H new ATOM 0 HB2 LYS A 52 13.194 -2.559 0.055 1.00 0.00 H new ATOM 0 HB3 LYS A 52 12.168 -1.880 -1.193 1.00 0.00 H new ATOM 0 HG2 LYS A 52 14.390 -1.363 -1.920 1.00 0.00 H new ATOM 0 HG3 LYS A 52 13.804 0.140 -1.237 1.00 0.00 H new ATOM 0 HD2 LYS A 52 14.847 -0.695 1.020 1.00 0.00 H new ATOM 0 HD3 LYS A 52 15.692 -1.881 0.045 1.00 0.00 H new ATOM 0 HE2 LYS A 52 17.252 -0.098 -0.004 1.00 0.00 H new ATOM 0 HE3 LYS A 52 16.339 0.255 -1.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 16.123 2.238 -0.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 14.728 1.433 0.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 16.109 1.490 1.222 1.00 0.00 H new ATOM 860 N THR A 53 9.967 -0.324 -0.324 1.00 0.00 N ATOM 861 CA THR A 53 8.927 0.546 -0.980 1.00 0.00 C ATOM 862 C THR A 53 8.298 1.500 0.052 1.00 0.00 C ATOM 863 O THR A 53 7.984 2.632 -0.265 1.00 0.00 O ATOM 864 CB THR A 53 7.858 -0.398 -1.551 1.00 0.00 C ATOM 865 OG1 THR A 53 8.474 -1.338 -2.420 1.00 0.00 O ATOM 866 CG2 THR A 53 6.819 0.413 -2.327 1.00 0.00 C ATOM 0 H THR A 53 9.680 -1.286 -0.142 1.00 0.00 H new ATOM 0 HA THR A 53 9.370 1.159 -1.765 1.00 0.00 H new ATOM 0 HB THR A 53 7.366 -0.926 -0.734 1.00 0.00 H new ATOM 0 HG1 THR A 53 8.765 -2.119 -1.904 1.00 0.00 H new ATOM 0 HG21 THR A 53 6.061 -0.258 -2.731 1.00 0.00 H new ATOM 0 HG22 THR A 53 6.346 1.133 -1.659 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.308 0.943 -3.145 1.00 0.00 H new ATOM 874 N THR A 54 8.112 1.062 1.285 1.00 0.00 N ATOM 875 CA THR A 54 7.501 1.977 2.314 1.00 0.00 C ATOM 876 C THR A 54 8.546 2.994 2.799 1.00 0.00 C ATOM 877 O THR A 54 8.249 4.165 2.948 1.00 0.00 O ATOM 878 CB THR A 54 7.047 1.087 3.483 1.00 0.00 C ATOM 879 OG1 THR A 54 8.178 0.449 4.058 1.00 0.00 O ATOM 880 CG2 THR A 54 6.063 0.028 2.979 1.00 0.00 C ATOM 0 H THR A 54 8.352 0.128 1.617 1.00 0.00 H new ATOM 0 HA THR A 54 6.662 2.534 1.897 1.00 0.00 H new ATOM 0 HB THR A 54 6.554 1.704 4.234 1.00 0.00 H new ATOM 0 HG1 THR A 54 8.445 -0.310 3.499 1.00 0.00 H new ATOM 0 HG21 THR A 54 5.745 -0.599 3.812 1.00 0.00 H new ATOM 0 HG22 THR A 54 5.193 0.518 2.542 1.00 0.00 H new ATOM 0 HG23 THR A 54 6.549 -0.590 2.224 1.00 0.00 H new ATOM 888 N ALA A 55 9.768 2.562 3.048 1.00 0.00 N ATOM 889 CA ALA A 55 10.818 3.534 3.526 1.00 0.00 C ATOM 890 C ALA A 55 11.037 4.628 2.469 1.00 0.00 C ATOM 891 O ALA A 55 11.163 5.793 2.799 1.00 0.00 O ATOM 892 CB ALA A 55 12.111 2.728 3.728 1.00 0.00 C ATOM 0 H ALA A 55 10.080 1.597 2.944 1.00 0.00 H new ATOM 0 HA ALA A 55 10.513 4.019 4.453 1.00 0.00 H new ATOM 0 HB1 ALA A 55 12.903 3.392 4.075 1.00 0.00 H new ATOM 0 HB2 ALA A 55 11.941 1.947 4.469 1.00 0.00 H new ATOM 0 HB3 ALA A 55 12.407 2.273 2.783 1.00 0.00 H new ATOM 898 N ALA A 56 11.078 4.269 1.200 1.00 0.00 N ATOM 899 CA ALA A 56 11.283 5.308 0.131 1.00 0.00 C ATOM 900 C ALA A 56 9.945 5.725 -0.510 1.00 0.00 C ATOM 901 O ALA A 56 9.900 6.042 -1.684 1.00 0.00 O ATOM 902 CB ALA A 56 12.180 4.650 -0.916 1.00 0.00 C ATOM 0 H ALA A 56 10.979 3.312 0.862 1.00 0.00 H new ATOM 0 HA ALA A 56 11.727 6.213 0.547 1.00 0.00 H new ATOM 0 HB1 ALA A 56 12.370 5.354 -1.726 1.00 0.00 H new ATOM 0 HB2 ALA A 56 13.125 4.362 -0.456 1.00 0.00 H new ATOM 0 HB3 ALA A 56 11.685 3.764 -1.314 1.00 0.00 H new ATOM 908 N PHE A 57 8.859 5.734 0.235 1.00 0.00 N ATOM 909 CA PHE A 57 7.543 6.141 -0.368 1.00 0.00 C ATOM 910 C PHE A 57 7.304 7.643 -0.157 1.00 0.00 C ATOM 911 O PHE A 57 6.901 8.341 -1.069 1.00 0.00 O ATOM 912 CB PHE A 57 6.468 5.319 0.357 1.00 0.00 C ATOM 913 CG PHE A 57 5.323 5.043 -0.587 1.00 0.00 C ATOM 914 CD1 PHE A 57 4.957 3.723 -0.877 1.00 0.00 C ATOM 915 CD2 PHE A 57 4.626 6.107 -1.172 1.00 0.00 C ATOM 916 CE1 PHE A 57 3.896 3.467 -1.752 1.00 0.00 C ATOM 917 CE2 PHE A 57 3.565 5.851 -2.047 1.00 0.00 C ATOM 918 CZ PHE A 57 3.199 4.531 -2.338 1.00 0.00 C ATOM 0 H PHE A 57 8.826 5.480 1.222 1.00 0.00 H new ATOM 0 HA PHE A 57 7.522 5.958 -1.442 1.00 0.00 H new ATOM 0 HB2 PHE A 57 6.892 4.381 0.715 1.00 0.00 H new ATOM 0 HB3 PHE A 57 6.109 5.861 1.232 1.00 0.00 H new ATOM 0 HD1 PHE A 57 5.494 2.902 -0.425 1.00 0.00 H new ATOM 0 HD2 PHE A 57 4.907 7.125 -0.948 1.00 0.00 H new ATOM 0 HE1 PHE A 57 3.614 2.449 -1.976 1.00 0.00 H new ATOM 0 HE2 PHE A 57 3.028 6.672 -2.498 1.00 0.00 H new ATOM 0 HZ PHE A 57 2.380 4.334 -3.014 1.00 0.00 H new ATOM 928 N GLN A 58 7.545 8.151 1.036 1.00 0.00 N ATOM 929 CA GLN A 58 7.325 9.607 1.286 1.00 0.00 C ATOM 930 C GLN A 58 8.615 10.262 1.806 1.00 0.00 C ATOM 931 O GLN A 58 8.617 10.894 2.847 1.00 0.00 O ATOM 932 CB GLN A 58 6.225 9.663 2.348 1.00 0.00 C ATOM 933 CG GLN A 58 5.660 11.084 2.428 1.00 0.00 C ATOM 934 CD GLN A 58 4.961 11.434 1.107 1.00 0.00 C ATOM 935 OE1 GLN A 58 5.357 12.362 0.430 1.00 0.00 O ATOM 936 NE2 GLN A 58 3.932 10.729 0.704 1.00 0.00 N ATOM 0 H GLN A 58 7.882 7.619 1.838 1.00 0.00 H new ATOM 0 HA GLN A 58 7.045 10.144 0.380 1.00 0.00 H new ATOM 0 HB2 GLN A 58 5.431 8.958 2.101 1.00 0.00 H new ATOM 0 HB3 GLN A 58 6.625 9.365 3.317 1.00 0.00 H new ATOM 0 HG2 GLN A 58 4.955 11.160 3.256 1.00 0.00 H new ATOM 0 HG3 GLN A 58 6.462 11.795 2.626 1.00 0.00 H new ATOM 0 HE21 GLN A 58 3.596 9.949 1.269 1.00 0.00 H new ATOM 0 HE22 GLN A 58 3.468 10.960 -0.174 1.00 0.00 H new ATOM 945 N GLN A 59 9.715 10.120 1.093 1.00 0.00 N ATOM 946 CA GLN A 59 10.993 10.741 1.557 1.00 0.00 C ATOM 947 C GLN A 59 11.607 11.596 0.438 1.00 0.00 C ATOM 948 O GLN A 59 11.816 12.783 0.609 1.00 0.00 O ATOM 949 CB GLN A 59 11.906 9.562 1.897 1.00 0.00 C ATOM 950 CG GLN A 59 12.808 9.940 3.073 1.00 0.00 C ATOM 951 CD GLN A 59 13.696 8.746 3.444 1.00 0.00 C ATOM 952 OE1 GLN A 59 13.260 7.848 4.138 1.00 0.00 O ATOM 953 NE2 GLN A 59 14.932 8.689 3.011 1.00 0.00 N ATOM 0 H GLN A 59 9.777 9.603 0.216 1.00 0.00 H new ATOM 0 HA GLN A 59 10.845 11.401 2.412 1.00 0.00 H new ATOM 0 HB2 GLN A 59 11.308 8.686 2.150 1.00 0.00 H new ATOM 0 HB3 GLN A 59 12.512 9.295 1.031 1.00 0.00 H new ATOM 0 HG2 GLN A 59 13.426 10.798 2.809 1.00 0.00 H new ATOM 0 HG3 GLN A 59 12.202 10.235 3.929 1.00 0.00 H new ATOM 0 HE21 GLN A 59 15.303 9.439 2.428 1.00 0.00 H new ATOM 0 HE22 GLN A 59 15.522 7.894 3.257 1.00 0.00 H new ATOM 962 N GLY A 60 11.898 11.012 -0.709 1.00 0.00 N ATOM 963 CA GLY A 60 12.495 11.805 -1.823 1.00 0.00 C ATOM 964 C GLY A 60 14.026 11.707 -1.762 1.00 0.00 C ATOM 965 O GLY A 60 14.668 12.455 -1.048 1.00 0.00 O ATOM 0 H GLY A 60 11.746 10.024 -0.913 1.00 0.00 H new ATOM 0 HA2 GLY A 60 12.135 11.432 -2.782 1.00 0.00 H new ATOM 0 HA3 GLY A 60 12.184 12.847 -1.749 1.00 0.00 H new ATOM 969 N LYS A 61 14.620 10.793 -2.505 1.00 0.00 N ATOM 970 CA LYS A 61 16.108 10.661 -2.480 1.00 0.00 C ATOM 971 C LYS A 61 16.656 10.588 -3.909 1.00 0.00 C ATOM 972 O LYS A 61 17.855 10.742 -4.070 1.00 0.00 O ATOM 973 CB LYS A 61 16.377 9.353 -1.736 1.00 0.00 C ATOM 974 CG LYS A 61 16.605 9.646 -0.252 1.00 0.00 C ATOM 975 CD LYS A 61 18.091 9.922 -0.009 1.00 0.00 C ATOM 976 CE LYS A 61 18.465 9.488 1.410 1.00 0.00 C ATOM 977 NZ LYS A 61 19.954 9.433 1.414 1.00 0.00 N ATOM 978 OXT LYS A 61 15.866 10.381 -4.814 1.00 0.00 O ATOM 0 H LYS A 61 14.137 10.140 -3.122 1.00 0.00 H new ATOM 0 HA LYS A 61 16.590 11.511 -1.997 1.00 0.00 H new ATOM 0 HB2 LYS A 61 15.534 8.673 -1.858 1.00 0.00 H new ATOM 0 HB3 LYS A 61 17.251 8.856 -2.158 1.00 0.00 H new ATOM 0 HG2 LYS A 61 16.009 10.505 0.056 1.00 0.00 H new ATOM 0 HG3 LYS A 61 16.278 8.799 0.351 1.00 0.00 H new ATOM 0 HD2 LYS A 61 18.696 9.382 -0.737 1.00 0.00 H new ATOM 0 HD3 LYS A 61 18.302 10.983 -0.144 1.00 0.00 H new ATOM 0 HE2 LYS A 61 18.094 10.196 2.151 1.00 0.00 H new ATOM 0 HE3 LYS A 61 18.033 8.517 1.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 20.288 9.142 2.355 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 20.278 8.746 0.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 20.337 10.373 1.186 1.00 0.00 H new TER 992 LYS A 61 HETATM 993 ZN ZN A1062 -3.702 2.129 0.117 1.00 0.00 ZN