USER MOD reduce.3.24.130724 H: found=0, std=0, add=483, rem=0, adj=20 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 Set 1.1: A 3 LYS NZ :NH3+ -161:sc= 0.851 (180deg=0.552) USER MOD Set 1.2: A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 140:sc= -0.379 (180deg=-3.3!) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= -0.0123 USER MOD Single : A 12 TYR OH : rot 180:sc= -1.74! USER MOD Single : A 15 HIS : no HD1:sc= -3.08! K(o=-3.1!,f=-2.3) USER MOD Single : A 17 SER OG : rot 170:sc= 0.227 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 104:sc= 0.885 USER MOD Single : A 25 CYS SG : rot 56:sc= 0.0192 USER MOD Single : A 26 SER OG : rot 180:sc= 0 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= -0.989 K(o=-0.99,f=-4.7) 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 73:sc= 1.14 USER MOD Single : A 39 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 LYS NZ :NH3+ 162:sc= 0 (180deg=-0.409) USER MOD Single : A 42 MET CE :methyl -140:sc= -5.64! (180deg=-8.17!) USER MOD Single : A 45 GLN : amide:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 47 GLN : amide:sc= 0 X(o=0,f=-0.037) USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ -177:sc= -0.0051 (180deg=-0.0187) USER MOD Single : A 53 THR OG1 : rot 92:sc= 0.416 USER MOD Single : A 54 THR OG1 : rot -78:sc= -0.513 USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) 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 -8.160 15.336 -15.382 1.00 0.00 N ATOM 2 CA MET A 1 -8.652 14.170 -14.579 1.00 0.00 C ATOM 3 C MET A 1 -7.497 13.568 -13.759 1.00 0.00 C ATOM 4 O MET A 1 -7.040 12.480 -14.048 1.00 0.00 O ATOM 5 CB MET A 1 -9.192 13.149 -15.594 1.00 0.00 C ATOM 6 CG MET A 1 -8.085 12.735 -16.570 1.00 0.00 C ATOM 7 SD MET A 1 -8.828 12.238 -18.144 1.00 0.00 S ATOM 8 CE MET A 1 -8.427 13.742 -19.067 1.00 0.00 C ATOM 0 H1 MET A 1 -8.599 15.318 -16.325 1.00 0.00 H new ATOM 0 H2 MET A 1 -8.413 16.222 -14.899 1.00 0.00 H new ATOM 0 H3 MET A 1 -7.126 15.278 -15.480 1.00 0.00 H new ATOM 0 HA MET A 1 -9.427 14.465 -13.872 1.00 0.00 H new ATOM 0 HB2 MET A 1 -9.572 12.272 -15.071 1.00 0.00 H new ATOM 0 HB3 MET A 1 -10.029 13.580 -16.144 1.00 0.00 H new ATOM 0 HG2 MET A 1 -7.394 13.563 -16.727 1.00 0.00 H new ATOM 0 HG3 MET A 1 -7.506 11.912 -16.152 1.00 0.00 H new ATOM 0 HE1 MET A 1 -8.800 13.653 -20.087 1.00 0.00 H new ATOM 0 HE2 MET A 1 -8.893 14.601 -18.584 1.00 0.00 H new ATOM 0 HE3 MET A 1 -7.346 13.880 -19.087 1.00 0.00 H new ATOM 20 N PRO A 2 -7.054 14.294 -12.753 1.00 0.00 N ATOM 21 CA PRO A 2 -5.942 13.798 -11.903 1.00 0.00 C ATOM 22 C PRO A 2 -6.427 12.647 -11.008 1.00 0.00 C ATOM 23 O PRO A 2 -7.098 12.872 -10.017 1.00 0.00 O ATOM 24 CB PRO A 2 -5.555 15.014 -11.067 1.00 0.00 C ATOM 25 CG PRO A 2 -6.783 15.866 -11.028 1.00 0.00 C ATOM 26 CD PRO A 2 -7.530 15.617 -12.313 1.00 0.00 C ATOM 0 HA PRO A 2 -5.105 13.404 -12.479 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -5.247 14.721 -10.064 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -4.718 15.550 -11.514 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -7.401 15.613 -10.167 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -6.519 16.919 -10.933 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.608 15.620 -12.155 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -7.314 16.386 -13.055 1.00 0.00 H new ATOM 34 N LYS A 3 -6.099 11.415 -11.345 1.00 0.00 N ATOM 35 CA LYS A 3 -6.549 10.264 -10.506 1.00 0.00 C ATOM 36 C LYS A 3 -5.345 9.390 -10.118 1.00 0.00 C ATOM 37 O LYS A 3 -4.416 9.235 -10.889 1.00 0.00 O ATOM 38 CB LYS A 3 -7.515 9.475 -11.394 1.00 0.00 C ATOM 39 CG LYS A 3 -8.696 10.363 -11.796 1.00 0.00 C ATOM 40 CD LYS A 3 -9.709 10.413 -10.653 1.00 0.00 C ATOM 41 CE LYS A 3 -10.934 11.220 -11.091 1.00 0.00 C ATOM 42 NZ LYS A 3 -10.564 12.642 -10.849 1.00 0.00 N ATOM 0 H LYS A 3 -5.542 11.164 -12.162 1.00 0.00 H new ATOM 0 HA LYS A 3 -7.021 10.590 -9.579 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -6.996 9.119 -12.284 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -7.875 8.595 -10.862 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -8.346 11.368 -12.030 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -9.168 9.972 -12.697 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -10.007 9.403 -10.373 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -9.257 10.868 -9.772 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -11.167 11.046 -12.142 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -11.818 10.939 -10.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -11.426 13.223 -10.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -10.055 12.719 -9.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -9.953 12.978 -11.621 1.00 0.00 H new ATOM 56 N PHE A 4 -5.349 8.817 -8.930 1.00 0.00 N ATOM 57 CA PHE A 4 -4.200 7.958 -8.508 1.00 0.00 C ATOM 58 C PHE A 4 -4.668 6.506 -8.299 1.00 0.00 C ATOM 59 O PHE A 4 -5.849 6.249 -8.154 1.00 0.00 O ATOM 60 CB PHE A 4 -3.716 8.572 -7.189 1.00 0.00 C ATOM 61 CG PHE A 4 -2.544 7.782 -6.656 1.00 0.00 C ATOM 62 CD1 PHE A 4 -2.692 7.006 -5.502 1.00 0.00 C ATOM 63 CD2 PHE A 4 -1.310 7.825 -7.317 1.00 0.00 C ATOM 64 CE1 PHE A 4 -1.608 6.271 -5.008 1.00 0.00 C ATOM 65 CE2 PHE A 4 -0.225 7.090 -6.822 1.00 0.00 C ATOM 66 CZ PHE A 4 -0.375 6.312 -5.668 1.00 0.00 C ATOM 0 H PHE A 4 -6.096 8.910 -8.242 1.00 0.00 H new ATOM 0 HA PHE A 4 -3.407 7.925 -9.256 1.00 0.00 H new ATOM 0 HB2 PHE A 4 -3.425 9.611 -7.346 1.00 0.00 H new ATOM 0 HB3 PHE A 4 -4.526 8.575 -6.460 1.00 0.00 H new ATOM 0 HD1 PHE A 4 -3.643 6.974 -4.992 1.00 0.00 H new ATOM 0 HD2 PHE A 4 -1.195 8.425 -8.208 1.00 0.00 H new ATOM 0 HE1 PHE A 4 -1.723 5.672 -4.117 1.00 0.00 H new ATOM 0 HE2 PHE A 4 0.727 7.124 -7.331 1.00 0.00 H new ATOM 0 HZ PHE A 4 0.461 5.744 -5.287 1.00 0.00 H new ATOM 76 N TYR A 5 -3.754 5.555 -8.283 1.00 0.00 N ATOM 77 CA TYR A 5 -4.156 4.128 -8.085 1.00 0.00 C ATOM 78 C TYR A 5 -3.258 3.465 -7.028 1.00 0.00 C ATOM 79 O TYR A 5 -2.054 3.635 -7.042 1.00 0.00 O ATOM 80 CB TYR A 5 -3.949 3.468 -9.451 1.00 0.00 C ATOM 81 CG TYR A 5 -4.603 2.105 -9.464 1.00 0.00 C ATOM 82 CD1 TYR A 5 -4.070 1.060 -8.697 1.00 0.00 C ATOM 83 CD2 TYR A 5 -5.742 1.883 -10.247 1.00 0.00 C ATOM 84 CE1 TYR A 5 -4.678 -0.200 -8.712 1.00 0.00 C ATOM 85 CE2 TYR A 5 -6.349 0.623 -10.262 1.00 0.00 C ATOM 86 CZ TYR A 5 -5.818 -0.419 -9.494 1.00 0.00 C ATOM 87 OH TYR A 5 -6.416 -1.663 -9.509 1.00 0.00 O ATOM 0 H TYR A 5 -2.753 5.710 -8.399 1.00 0.00 H new ATOM 0 HA TYR A 5 -5.184 4.033 -7.735 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -4.374 4.093 -10.236 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -2.884 3.373 -9.662 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -3.190 1.227 -8.094 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -6.153 2.686 -10.841 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -4.267 -1.004 -8.120 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -7.228 0.454 -10.867 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.196 -1.644 -10.102 1.00 0.00 H new ATOM 97 N CYS A 6 -3.830 2.702 -6.116 1.00 0.00 N ATOM 98 CA CYS A 6 -2.996 2.028 -5.076 1.00 0.00 C ATOM 99 C CYS A 6 -3.077 0.502 -5.248 1.00 0.00 C ATOM 100 O CYS A 6 -4.009 -0.124 -4.780 1.00 0.00 O ATOM 101 CB CYS A 6 -3.601 2.448 -3.733 1.00 0.00 C ATOM 102 SG CYS A 6 -2.592 1.787 -2.380 1.00 0.00 S ATOM 0 H CYS A 6 -4.832 2.522 -6.053 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.945 2.307 -5.148 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.648 3.535 -3.668 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.623 2.079 -3.652 1.00 0.00 H new ATOM 107 N ASP A 7 -2.110 -0.107 -5.913 1.00 0.00 N ATOM 108 CA ASP A 7 -2.156 -1.609 -6.102 1.00 0.00 C ATOM 109 C ASP A 7 -2.374 -2.319 -4.749 1.00 0.00 C ATOM 110 O ASP A 7 -3.062 -3.321 -4.680 1.00 0.00 O ATOM 111 CB ASP A 7 -0.803 -2.023 -6.706 1.00 0.00 C ATOM 112 CG ASP A 7 0.335 -1.577 -5.785 1.00 0.00 C ATOM 113 OD1 ASP A 7 0.598 -0.386 -5.737 1.00 0.00 O ATOM 114 OD2 ASP A 7 0.923 -2.433 -5.145 1.00 0.00 O ATOM 0 H ASP A 7 -1.303 0.360 -6.327 1.00 0.00 H new ATOM 0 HA ASP A 7 -2.981 -1.891 -6.756 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -0.771 -3.104 -6.842 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -0.682 -1.574 -7.692 1.00 0.00 H new ATOM 119 N TYR A 8 -1.813 -1.801 -3.673 1.00 0.00 N ATOM 120 CA TYR A 8 -2.023 -2.457 -2.332 1.00 0.00 C ATOM 121 C TYR A 8 -3.516 -2.426 -1.951 1.00 0.00 C ATOM 122 O TYR A 8 -3.999 -3.309 -1.268 1.00 0.00 O ATOM 123 CB TYR A 8 -1.205 -1.650 -1.309 1.00 0.00 C ATOM 124 CG TYR A 8 0.265 -1.742 -1.649 1.00 0.00 C ATOM 125 CD1 TYR A 8 0.978 -2.910 -1.351 1.00 0.00 C ATOM 126 CD2 TYR A 8 0.913 -0.663 -2.261 1.00 0.00 C ATOM 127 CE1 TYR A 8 2.340 -2.997 -1.666 1.00 0.00 C ATOM 128 CE2 TYR A 8 2.274 -0.751 -2.576 1.00 0.00 C ATOM 129 CZ TYR A 8 2.987 -1.918 -2.279 1.00 0.00 C ATOM 130 OH TYR A 8 4.329 -2.006 -2.589 1.00 0.00 O ATOM 0 H TYR A 8 -1.228 -0.966 -3.664 1.00 0.00 H new ATOM 0 HA TYR A 8 -1.706 -3.500 -2.356 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -1.525 -0.608 -1.313 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -1.381 -2.033 -0.304 1.00 0.00 H new ATOM 0 HD1 TYR A 8 0.478 -3.743 -0.879 1.00 0.00 H new ATOM 0 HD2 TYR A 8 0.363 0.238 -2.490 1.00 0.00 H new ATOM 0 HE1 TYR A 8 2.891 -3.897 -1.436 1.00 0.00 H new ATOM 0 HE2 TYR A 8 2.774 0.082 -3.048 1.00 0.00 H new ATOM 0 HH TYR A 8 4.623 -1.172 -3.011 1.00 0.00 H new ATOM 140 N CYS A 9 -4.256 -1.417 -2.382 1.00 0.00 N ATOM 141 CA CYS A 9 -5.716 -1.351 -2.031 1.00 0.00 C ATOM 142 C CYS A 9 -6.615 -1.840 -3.188 1.00 0.00 C ATOM 143 O CYS A 9 -7.809 -1.993 -3.006 1.00 0.00 O ATOM 144 CB CYS A 9 -5.997 0.129 -1.745 1.00 0.00 C ATOM 145 SG CYS A 9 -5.378 0.556 -0.103 1.00 0.00 S ATOM 0 H CYS A 9 -3.912 -0.647 -2.955 1.00 0.00 H new ATOM 0 HA CYS A 9 -5.936 -1.997 -1.181 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -5.518 0.753 -2.499 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -7.068 0.324 -1.803 1.00 0.00 H new ATOM 150 N ASP A 10 -6.081 -2.081 -4.379 1.00 0.00 N ATOM 151 CA ASP A 10 -6.944 -2.545 -5.517 1.00 0.00 C ATOM 152 C ASP A 10 -8.105 -1.559 -5.736 1.00 0.00 C ATOM 153 O ASP A 10 -9.232 -1.961 -5.957 1.00 0.00 O ATOM 154 CB ASP A 10 -7.474 -3.925 -5.109 1.00 0.00 C ATOM 155 CG ASP A 10 -6.567 -5.012 -5.688 1.00 0.00 C ATOM 156 OD1 ASP A 10 -5.510 -5.238 -5.122 1.00 0.00 O ATOM 157 OD2 ASP A 10 -6.944 -5.601 -6.688 1.00 0.00 O ATOM 0 H ASP A 10 -5.092 -1.975 -4.603 1.00 0.00 H new ATOM 0 HA ASP A 10 -6.387 -2.598 -6.452 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -7.509 -4.006 -4.023 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.494 -4.056 -5.471 1.00 0.00 H new ATOM 162 N THR A 11 -7.837 -0.269 -5.678 1.00 0.00 N ATOM 163 CA THR A 11 -8.925 0.735 -5.885 1.00 0.00 C ATOM 164 C THR A 11 -8.375 1.976 -6.608 1.00 0.00 C ATOM 165 O THR A 11 -7.181 2.097 -6.814 1.00 0.00 O ATOM 166 CB THR A 11 -9.434 1.087 -4.476 1.00 0.00 C ATOM 167 OG1 THR A 11 -10.564 1.941 -4.588 1.00 0.00 O ATOM 168 CG2 THR A 11 -8.343 1.796 -3.662 1.00 0.00 C ATOM 0 H THR A 11 -6.914 0.125 -5.497 1.00 0.00 H new ATOM 0 HA THR A 11 -9.730 0.347 -6.508 1.00 0.00 H new ATOM 0 HB THR A 11 -9.706 0.165 -3.963 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.893 2.167 -3.693 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.726 2.035 -2.670 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.476 1.142 -3.568 1.00 0.00 H new ATOM 0 HG23 THR A 11 -8.051 2.716 -4.169 1.00 0.00 H new ATOM 176 N TYR A 12 -9.233 2.893 -7.004 1.00 0.00 N ATOM 177 CA TYR A 12 -8.748 4.111 -7.719 1.00 0.00 C ATOM 178 C TYR A 12 -9.088 5.374 -6.912 1.00 0.00 C ATOM 179 O TYR A 12 -10.219 5.566 -6.508 1.00 0.00 O ATOM 180 CB TYR A 12 -9.497 4.094 -9.052 1.00 0.00 C ATOM 181 CG TYR A 12 -8.762 4.917 -10.092 1.00 0.00 C ATOM 182 CD1 TYR A 12 -9.475 5.812 -10.900 1.00 0.00 C ATOM 183 CD2 TYR A 12 -7.378 4.774 -10.265 1.00 0.00 C ATOM 184 CE1 TYR A 12 -8.807 6.560 -11.877 1.00 0.00 C ATOM 185 CE2 TYR A 12 -6.711 5.524 -11.239 1.00 0.00 C ATOM 186 CZ TYR A 12 -7.425 6.416 -12.046 1.00 0.00 C ATOM 187 OH TYR A 12 -6.767 7.151 -13.010 1.00 0.00 O ATOM 0 H TYR A 12 -10.242 2.846 -6.861 1.00 0.00 H new ATOM 0 HA TYR A 12 -7.667 4.116 -7.857 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -9.603 3.067 -9.402 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -10.504 4.489 -8.914 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -10.541 5.925 -10.769 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -6.826 4.083 -9.645 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -9.358 7.248 -12.500 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -5.644 5.414 -11.368 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.812 6.932 -12.993 1.00 0.00 H new ATOM 197 N LEU A 13 -8.122 6.243 -6.678 1.00 0.00 N ATOM 198 CA LEU A 13 -8.420 7.494 -5.897 1.00 0.00 C ATOM 199 C LEU A 13 -8.944 8.586 -6.841 1.00 0.00 C ATOM 200 O LEU A 13 -8.901 8.435 -8.048 1.00 0.00 O ATOM 201 CB LEU A 13 -7.095 7.929 -5.249 1.00 0.00 C ATOM 202 CG LEU A 13 -6.839 7.093 -3.987 1.00 0.00 C ATOM 203 CD1 LEU A 13 -5.886 5.933 -4.314 1.00 0.00 C ATOM 204 CD2 LEU A 13 -6.218 7.982 -2.901 1.00 0.00 C ATOM 0 H LEU A 13 -7.156 6.142 -6.989 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.184 7.321 -5.139 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.274 7.801 -5.955 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.134 8.988 -4.994 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.784 6.687 -3.627 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.708 5.344 -3.415 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.333 5.300 -5.080 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.940 6.332 -4.679 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -6.036 7.389 -2.005 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.275 8.392 -3.262 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.901 8.797 -2.664 1.00 0.00 H new ATOM 216 N THR A 14 -9.441 9.683 -6.308 1.00 0.00 N ATOM 217 CA THR A 14 -9.968 10.773 -7.200 1.00 0.00 C ATOM 218 C THR A 14 -8.919 11.886 -7.423 1.00 0.00 C ATOM 219 O THR A 14 -8.999 12.613 -8.397 1.00 0.00 O ATOM 220 CB THR A 14 -11.228 11.327 -6.506 1.00 0.00 C ATOM 221 OG1 THR A 14 -11.873 12.246 -7.376 1.00 0.00 O ATOM 222 CG2 THR A 14 -10.866 12.040 -5.197 1.00 0.00 C ATOM 0 H THR A 14 -9.504 9.869 -5.307 1.00 0.00 H new ATOM 0 HA THR A 14 -10.201 10.382 -8.190 1.00 0.00 H new ATOM 0 HB THR A 14 -11.892 10.494 -6.274 1.00 0.00 H new ATOM 0 HG1 THR A 14 -12.676 12.600 -6.940 1.00 0.00 H new ATOM 0 HG21 THR A 14 -11.773 12.421 -4.728 1.00 0.00 H new ATOM 0 HG22 THR A 14 -10.377 11.337 -4.523 1.00 0.00 H new ATOM 0 HG23 THR A 14 -10.191 12.869 -5.409 1.00 0.00 H new ATOM 230 N HIS A 15 -7.938 12.035 -6.551 1.00 0.00 N ATOM 231 CA HIS A 15 -6.915 13.104 -6.756 1.00 0.00 C ATOM 232 C HIS A 15 -5.511 12.485 -6.823 1.00 0.00 C ATOM 233 O HIS A 15 -5.239 11.491 -6.176 1.00 0.00 O ATOM 234 CB HIS A 15 -7.041 14.016 -5.536 1.00 0.00 C ATOM 235 CG HIS A 15 -8.408 14.644 -5.509 1.00 0.00 C ATOM 236 ND1 HIS A 15 -8.992 15.200 -6.638 1.00 0.00 N ATOM 237 CD2 HIS A 15 -9.318 14.814 -4.496 1.00 0.00 C ATOM 238 CE1 HIS A 15 -10.200 15.671 -6.279 1.00 0.00 C ATOM 239 NE2 HIS A 15 -10.448 15.461 -4.983 1.00 0.00 N ATOM 0 H HIS A 15 -7.809 11.464 -5.716 1.00 0.00 H new ATOM 0 HA HIS A 15 -7.068 13.649 -7.687 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -6.876 13.443 -4.624 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -6.275 14.791 -5.569 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -9.177 14.493 -3.474 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.886 16.159 -6.956 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.286 15.720 -4.463 1.00 0.00 H new ATOM 247 N ASP A 16 -4.616 13.060 -7.599 1.00 0.00 N ATOM 248 CA ASP A 16 -3.238 12.498 -7.698 1.00 0.00 C ATOM 249 C ASP A 16 -2.204 13.600 -7.413 1.00 0.00 C ATOM 250 O ASP A 16 -1.814 14.332 -8.303 1.00 0.00 O ATOM 251 CB ASP A 16 -3.125 12.000 -9.141 1.00 0.00 C ATOM 252 CG ASP A 16 -1.732 11.412 -9.380 1.00 0.00 C ATOM 253 OD1 ASP A 16 -0.788 12.182 -9.440 1.00 0.00 O ATOM 254 OD2 ASP A 16 -1.635 10.203 -9.502 1.00 0.00 O ATOM 0 H ASP A 16 -4.786 13.892 -8.164 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.053 11.699 -6.980 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.887 11.245 -9.335 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.307 12.821 -9.834 1.00 0.00 H new ATOM 259 N SER A 17 -1.763 13.729 -6.179 1.00 0.00 N ATOM 260 CA SER A 17 -0.763 14.790 -5.847 1.00 0.00 C ATOM 261 C SER A 17 0.158 14.314 -4.708 1.00 0.00 C ATOM 262 O SER A 17 -0.008 13.220 -4.208 1.00 0.00 O ATOM 263 CB SER A 17 -1.609 15.992 -5.411 1.00 0.00 C ATOM 264 OG SER A 17 -1.625 16.079 -3.991 1.00 0.00 O ATOM 0 H SER A 17 -2.053 13.146 -5.394 1.00 0.00 H new ATOM 0 HA SER A 17 -0.112 15.035 -6.686 1.00 0.00 H new ATOM 0 HB2 SER A 17 -1.201 16.909 -5.836 1.00 0.00 H new ATOM 0 HB3 SER A 17 -2.626 15.890 -5.790 1.00 0.00 H new ATOM 0 HG SER A 17 -2.027 16.931 -3.720 1.00 0.00 H new ATOM 270 N PRO A 18 1.102 15.148 -4.326 1.00 0.00 N ATOM 271 CA PRO A 18 2.034 14.772 -3.233 1.00 0.00 C ATOM 272 C PRO A 18 1.309 14.766 -1.873 1.00 0.00 C ATOM 273 O PRO A 18 1.639 13.980 -1.004 1.00 0.00 O ATOM 274 CB PRO A 18 3.110 15.853 -3.283 1.00 0.00 C ATOM 275 CG PRO A 18 2.450 17.030 -3.923 1.00 0.00 C ATOM 276 CD PRO A 18 1.395 16.493 -4.855 1.00 0.00 C ATOM 0 HA PRO A 18 2.445 13.770 -3.352 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.469 16.098 -2.284 1.00 0.00 H new ATOM 0 HB3 PRO A 18 3.974 15.523 -3.860 1.00 0.00 H new ATOM 0 HG2 PRO A 18 2.004 17.679 -3.169 1.00 0.00 H new ATOM 0 HG3 PRO A 18 3.178 17.630 -4.470 1.00 0.00 H new ATOM 0 HD2 PRO A 18 0.506 17.123 -4.857 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.756 16.448 -5.883 1.00 0.00 H new ATOM 284 N SER A 19 0.321 15.621 -1.677 1.00 0.00 N ATOM 285 CA SER A 19 -0.409 15.622 -0.362 1.00 0.00 C ATOM 286 C SER A 19 -1.535 14.575 -0.386 1.00 0.00 C ATOM 287 O SER A 19 -1.761 13.887 0.591 1.00 0.00 O ATOM 288 CB SER A 19 -0.992 17.032 -0.187 1.00 0.00 C ATOM 289 OG SER A 19 -1.018 17.361 1.195 1.00 0.00 O ATOM 0 H SER A 19 -0.005 16.306 -2.359 1.00 0.00 H new ATOM 0 HA SER A 19 0.257 15.370 0.463 1.00 0.00 H new ATOM 0 HB2 SER A 19 -0.390 17.757 -0.734 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.999 17.076 -0.602 1.00 0.00 H new ATOM 0 HG SER A 19 -1.388 18.261 1.310 1.00 0.00 H new ATOM 295 N VAL A 20 -2.240 14.439 -1.494 1.00 0.00 N ATOM 296 CA VAL A 20 -3.345 13.414 -1.550 1.00 0.00 C ATOM 297 C VAL A 20 -2.749 12.003 -1.423 1.00 0.00 C ATOM 298 O VAL A 20 -3.233 11.194 -0.654 1.00 0.00 O ATOM 299 CB VAL A 20 -4.041 13.582 -2.914 1.00 0.00 C ATOM 300 CG1 VAL A 20 -5.189 12.571 -3.042 1.00 0.00 C ATOM 301 CG2 VAL A 20 -4.599 15.004 -3.030 1.00 0.00 C ATOM 0 H VAL A 20 -2.102 14.982 -2.346 1.00 0.00 H new ATOM 0 HA VAL A 20 -4.056 13.552 -0.736 1.00 0.00 H new ATOM 0 HB VAL A 20 -3.317 13.406 -3.710 1.00 0.00 H new ATOM 0 HG11 VAL A 20 -5.677 12.695 -4.009 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -4.793 11.559 -2.963 1.00 0.00 H new ATOM 0 HG13 VAL A 20 -5.914 12.740 -2.245 1.00 0.00 H new ATOM 0 HG21 VAL A 20 -5.092 15.124 -3.995 1.00 0.00 H new ATOM 0 HG22 VAL A 20 -5.319 15.179 -2.231 1.00 0.00 H new ATOM 0 HG23 VAL A 20 -3.784 15.723 -2.947 1.00 0.00 H new ATOM 311 N ARG A 21 -1.698 11.696 -2.164 1.00 0.00 N ATOM 312 CA ARG A 21 -1.089 10.317 -2.056 1.00 0.00 C ATOM 313 C ARG A 21 -0.672 10.051 -0.603 1.00 0.00 C ATOM 314 O ARG A 21 -1.055 9.051 -0.023 1.00 0.00 O ATOM 315 CB ARG A 21 0.145 10.301 -2.973 1.00 0.00 C ATOM 316 CG ARG A 21 -0.302 10.384 -4.435 1.00 0.00 C ATOM 317 CD ARG A 21 0.869 10.858 -5.299 1.00 0.00 C ATOM 318 NE ARG A 21 1.582 9.612 -5.700 1.00 0.00 N ATOM 319 CZ ARG A 21 1.793 9.356 -6.962 1.00 0.00 C ATOM 320 NH1 ARG A 21 0.858 9.592 -7.843 1.00 0.00 N ATOM 321 NH2 ARG A 21 2.938 8.861 -7.345 1.00 0.00 N ATOM 0 H ARG A 21 -1.243 12.325 -2.826 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.800 9.545 -2.351 1.00 0.00 H new ATOM 0 HB2 ARG A 21 0.799 11.139 -2.734 1.00 0.00 H new ATOM 0 HB3 ARG A 21 0.721 9.390 -2.809 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -0.649 9.409 -4.777 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -1.141 11.073 -4.532 1.00 0.00 H new ATOM 0 HD2 ARG A 21 0.518 11.410 -6.171 1.00 0.00 H new ATOM 0 HD3 ARG A 21 1.525 11.526 -4.742 1.00 0.00 H new ATOM 0 HE ARG A 21 1.905 8.958 -4.987 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -0.038 9.977 -7.545 1.00 0.00 H new ATOM 0 HH12 ARG A 21 1.024 9.391 -8.829 1.00 0.00 H new ATOM 0 HH21 ARG A 21 3.668 8.674 -6.658 1.00 0.00 H new ATOM 0 HH22 ARG A 21 3.103 8.661 -8.332 1.00 0.00 H new ATOM 335 N LYS A 22 0.089 10.945 0.004 1.00 0.00 N ATOM 336 CA LYS A 22 0.492 10.722 1.440 1.00 0.00 C ATOM 337 C LYS A 22 -0.775 10.658 2.306 1.00 0.00 C ATOM 338 O LYS A 22 -0.879 9.829 3.191 1.00 0.00 O ATOM 339 CB LYS A 22 1.366 11.918 1.857 1.00 0.00 C ATOM 340 CG LYS A 22 2.842 11.600 1.592 1.00 0.00 C ATOM 341 CD LYS A 22 3.548 11.278 2.912 1.00 0.00 C ATOM 342 CE LYS A 22 3.856 12.580 3.655 1.00 0.00 C ATOM 343 NZ LYS A 22 3.992 12.185 5.085 1.00 0.00 N ATOM 0 H LYS A 22 0.442 11.802 -0.423 1.00 0.00 H new ATOM 0 HA LYS A 22 1.045 9.791 1.564 1.00 0.00 H new ATOM 0 HB2 LYS A 22 1.071 12.808 1.301 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.216 12.139 2.914 1.00 0.00 H new ATOM 0 HG2 LYS A 22 2.924 10.754 0.909 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.325 12.449 1.108 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.918 10.636 3.527 1.00 0.00 H new ATOM 0 HD3 LYS A 22 4.470 10.729 2.720 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.772 13.039 3.284 1.00 0.00 H new ATOM 0 HE3 LYS A 22 3.057 13.309 3.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 4.204 13.026 5.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 3.103 11.757 5.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 4.764 11.496 5.183 1.00 0.00 H new ATOM 357 N THR A 23 -1.759 11.506 2.042 1.00 0.00 N ATOM 358 CA THR A 23 -3.035 11.448 2.849 1.00 0.00 C ATOM 359 C THR A 23 -3.599 10.018 2.771 1.00 0.00 C ATOM 360 O THR A 23 -4.001 9.448 3.768 1.00 0.00 O ATOM 361 CB THR A 23 -4.011 12.449 2.203 1.00 0.00 C ATOM 362 OG1 THR A 23 -3.456 13.755 2.264 1.00 0.00 O ATOM 363 CG2 THR A 23 -5.348 12.429 2.945 1.00 0.00 C ATOM 0 H THR A 23 -1.734 12.222 1.316 1.00 0.00 H new ATOM 0 HA THR A 23 -2.873 11.699 3.897 1.00 0.00 H new ATOM 0 HB THR A 23 -4.176 12.168 1.163 1.00 0.00 H new ATOM 0 HG1 THR A 23 -3.113 14.006 1.381 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.032 13.140 2.481 1.00 0.00 H new ATOM 0 HG22 THR A 23 -5.777 11.428 2.896 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.190 12.705 3.988 1.00 0.00 H new ATOM 371 N HIS A 24 -3.592 9.422 1.593 1.00 0.00 N ATOM 372 CA HIS A 24 -4.091 8.008 1.469 1.00 0.00 C ATOM 373 C HIS A 24 -3.209 7.085 2.334 1.00 0.00 C ATOM 374 O HIS A 24 -3.695 6.150 2.941 1.00 0.00 O ATOM 375 CB HIS A 24 -3.963 7.628 -0.021 1.00 0.00 C ATOM 376 CG HIS A 24 -4.367 6.189 -0.217 1.00 0.00 C ATOM 377 ND1 HIS A 24 -5.680 5.803 -0.433 1.00 0.00 N ATOM 378 CD2 HIS A 24 -3.635 5.030 -0.195 1.00 0.00 C ATOM 379 CE1 HIS A 24 -5.695 4.460 -0.525 1.00 0.00 C ATOM 380 NE2 HIS A 24 -4.471 3.938 -0.385 1.00 0.00 N ATOM 0 H HIS A 24 -3.267 9.848 0.725 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.123 7.909 1.806 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -4.594 8.278 -0.627 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.937 7.776 -0.357 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -6.487 6.422 -0.508 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -2.566 4.975 -0.051 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.587 3.875 -0.692 1.00 0.00 H new ATOM 388 N CYS A 25 -1.914 7.340 2.393 1.00 0.00 N ATOM 389 CA CYS A 25 -1.014 6.471 3.217 1.00 0.00 C ATOM 390 C CYS A 25 -0.768 7.109 4.594 1.00 0.00 C ATOM 391 O CYS A 25 0.363 7.230 5.029 1.00 0.00 O ATOM 392 CB CYS A 25 0.295 6.390 2.427 1.00 0.00 C ATOM 393 SG CYS A 25 1.215 4.913 2.921 1.00 0.00 S ATOM 0 H CYS A 25 -1.450 8.108 1.908 1.00 0.00 H new ATOM 0 HA CYS A 25 -1.447 5.487 3.395 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.084 6.358 1.358 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.896 7.282 2.607 1.00 0.00 H new ATOM 0 HG CYS A 25 0.467 3.862 2.760 1.00 0.00 H new ATOM 399 N SER A 26 -1.811 7.517 5.289 1.00 0.00 N ATOM 400 CA SER A 26 -1.616 8.139 6.631 1.00 0.00 C ATOM 401 C SER A 26 -2.296 7.289 7.717 1.00 0.00 C ATOM 402 O SER A 26 -2.859 7.821 8.655 1.00 0.00 O ATOM 403 CB SER A 26 -2.280 9.512 6.531 1.00 0.00 C ATOM 404 OG SER A 26 -1.502 10.464 7.245 1.00 0.00 O ATOM 0 H SER A 26 -2.781 7.444 4.981 1.00 0.00 H new ATOM 0 HA SER A 26 -0.563 8.214 6.901 1.00 0.00 H new ATOM 0 HB2 SER A 26 -2.371 9.810 5.486 1.00 0.00 H new ATOM 0 HB3 SER A 26 -3.290 9.471 6.939 1.00 0.00 H new ATOM 0 HG SER A 26 -1.925 11.346 7.181 1.00 0.00 H new ATOM 410 N GLY A 27 -2.253 5.975 7.602 1.00 0.00 N ATOM 411 CA GLY A 27 -2.902 5.116 8.633 1.00 0.00 C ATOM 412 C GLY A 27 -2.064 3.853 8.857 1.00 0.00 C ATOM 413 O GLY A 27 -1.732 3.156 7.916 1.00 0.00 O ATOM 0 H GLY A 27 -1.798 5.471 6.841 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -3.003 5.667 9.568 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -3.908 4.844 8.313 1.00 0.00 H new ATOM 417 N ARG A 28 -1.728 3.536 10.093 1.00 0.00 N ATOM 418 CA ARG A 28 -0.918 2.289 10.349 1.00 0.00 C ATOM 419 C ARG A 28 -1.613 1.057 9.725 1.00 0.00 C ATOM 420 O ARG A 28 -0.956 0.103 9.351 1.00 0.00 O ATOM 421 CB ARG A 28 -0.833 2.133 11.877 1.00 0.00 C ATOM 422 CG ARG A 28 0.019 0.910 12.232 1.00 0.00 C ATOM 423 CD ARG A 28 1.460 1.351 12.501 1.00 0.00 C ATOM 424 NE ARG A 28 1.511 1.628 13.963 1.00 0.00 N ATOM 425 CZ ARG A 28 1.784 0.664 14.799 1.00 0.00 C ATOM 426 NH1 ARG A 28 2.966 0.113 14.797 1.00 0.00 N ATOM 427 NH2 ARG A 28 0.875 0.252 15.640 1.00 0.00 N ATOM 0 H ARG A 28 -1.974 4.076 10.923 1.00 0.00 H new ATOM 0 HA ARG A 28 0.073 2.365 9.902 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.399 3.030 12.319 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -1.833 2.024 12.296 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -0.390 0.412 13.111 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -0.005 0.188 11.416 1.00 0.00 H new ATOM 0 HD2 ARG A 28 2.170 0.572 12.222 1.00 0.00 H new ATOM 0 HD3 ARG A 28 1.716 2.238 11.922 1.00 0.00 H new ATOM 0 HE ARG A 28 1.333 2.570 14.311 1.00 0.00 H new ATOM 0 HH11 ARG A 28 3.678 0.436 14.142 1.00 0.00 H new ATOM 0 HH12 ARG A 28 3.179 -0.640 15.451 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -0.049 0.684 15.644 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.089 -0.502 16.293 1.00 0.00 H new ATOM 441 N LYS A 29 -2.930 1.066 9.604 1.00 0.00 N ATOM 442 CA LYS A 29 -3.631 -0.122 8.994 1.00 0.00 C ATOM 443 C LYS A 29 -3.128 -0.362 7.561 1.00 0.00 C ATOM 444 O LYS A 29 -3.022 -1.493 7.128 1.00 0.00 O ATOM 445 CB LYS A 29 -5.133 0.206 8.978 1.00 0.00 C ATOM 446 CG LYS A 29 -5.915 -1.007 8.471 1.00 0.00 C ATOM 447 CD LYS A 29 -7.257 -1.092 9.203 1.00 0.00 C ATOM 448 CE LYS A 29 -7.124 -2.020 10.413 1.00 0.00 C ATOM 449 NZ LYS A 29 -8.352 -1.778 11.219 1.00 0.00 N ATOM 0 H LYS A 29 -3.539 1.830 9.896 1.00 0.00 H new ATOM 0 HA LYS A 29 -3.433 -1.026 9.570 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -5.468 0.475 9.980 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -5.321 1.067 8.337 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -6.079 -0.924 7.397 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -5.340 -1.918 8.636 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -7.570 -0.099 9.526 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.028 -1.465 8.529 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -7.053 -3.063 10.105 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -6.225 -1.795 10.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -8.334 -2.379 12.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -8.389 -0.778 11.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.192 -2.007 10.650 1.00 0.00 H new ATOM 463 N HIS A 30 -2.824 0.687 6.809 1.00 0.00 N ATOM 464 CA HIS A 30 -2.335 0.478 5.392 1.00 0.00 C ATOM 465 C HIS A 30 -1.164 -0.520 5.368 1.00 0.00 C ATOM 466 O HIS A 30 -1.142 -1.428 4.559 1.00 0.00 O ATOM 467 CB HIS A 30 -1.864 1.847 4.877 1.00 0.00 C ATOM 468 CG HIS A 30 -1.904 1.857 3.373 1.00 0.00 C ATOM 469 ND1 HIS A 30 -0.764 1.720 2.597 1.00 0.00 N ATOM 470 CD2 HIS A 30 -2.943 1.989 2.490 1.00 0.00 C ATOM 471 CE1 HIS A 30 -1.145 1.772 1.306 1.00 0.00 C ATOM 472 NE2 HIS A 30 -2.466 1.936 1.184 1.00 0.00 N ATOM 0 H HIS A 30 -2.892 1.660 7.108 1.00 0.00 H new ATOM 0 HA HIS A 30 -3.130 0.072 4.767 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -2.503 2.636 5.274 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.852 2.050 5.226 1.00 0.00 H new ATOM 0 HD1 HIS A 30 0.189 1.601 2.941 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -3.979 2.116 2.767 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -0.465 1.691 0.471 1.00 0.00 H new ATOM 480 N LYS A 31 -0.194 -0.371 6.253 1.00 0.00 N ATOM 481 CA LYS A 31 0.961 -1.343 6.261 1.00 0.00 C ATOM 482 C LYS A 31 0.430 -2.765 6.489 1.00 0.00 C ATOM 483 O LYS A 31 0.679 -3.654 5.697 1.00 0.00 O ATOM 484 CB LYS A 31 1.890 -0.931 7.414 1.00 0.00 C ATOM 485 CG LYS A 31 3.331 -1.315 7.073 1.00 0.00 C ATOM 486 CD LYS A 31 4.043 -0.119 6.439 1.00 0.00 C ATOM 487 CE LYS A 31 4.544 0.819 7.540 1.00 0.00 C ATOM 488 NZ LYS A 31 4.689 2.145 6.877 1.00 0.00 N ATOM 0 H LYS A 31 -0.151 0.366 6.957 1.00 0.00 H new ATOM 0 HA LYS A 31 1.499 -1.328 5.313 1.00 0.00 H new ATOM 0 HB2 LYS A 31 1.820 0.143 7.585 1.00 0.00 H new ATOM 0 HB3 LYS A 31 1.581 -1.422 8.337 1.00 0.00 H new ATOM 0 HG2 LYS A 31 3.858 -1.629 7.974 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.340 -2.162 6.387 1.00 0.00 H new ATOM 0 HD2 LYS A 31 4.879 -0.461 5.830 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.362 0.413 5.775 1.00 0.00 H new ATOM 0 HE2 LYS A 31 3.838 0.867 8.369 1.00 0.00 H new ATOM 0 HE3 LYS A 31 5.494 0.476 7.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 5.029 2.843 7.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 5.372 2.070 6.096 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 3.767 2.449 6.503 1.00 0.00 H new ATOM 502 N GLU A 32 -0.324 -2.986 7.550 1.00 0.00 N ATOM 503 CA GLU A 32 -0.887 -4.365 7.786 1.00 0.00 C ATOM 504 C GLU A 32 -1.778 -4.755 6.594 1.00 0.00 C ATOM 505 O GLU A 32 -1.760 -5.884 6.145 1.00 0.00 O ATOM 506 CB GLU A 32 -1.723 -4.293 9.074 1.00 0.00 C ATOM 507 CG GLU A 32 -0.824 -4.568 10.282 1.00 0.00 C ATOM 508 CD GLU A 32 -1.687 -4.728 11.535 1.00 0.00 C ATOM 509 OE1 GLU A 32 -2.661 -4.003 11.657 1.00 0.00 O ATOM 510 OE2 GLU A 32 -1.358 -5.571 12.353 1.00 0.00 O ATOM 0 H GLU A 32 -0.570 -2.286 8.250 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.098 -5.110 7.884 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -2.184 -3.310 9.167 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -2.532 -5.022 9.036 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -0.237 -5.471 10.114 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -0.117 -3.749 10.417 1.00 0.00 H new ATOM 517 N ASN A 33 -2.550 -3.819 6.064 1.00 0.00 N ATOM 518 CA ASN A 33 -3.426 -4.148 4.881 1.00 0.00 C ATOM 519 C ASN A 33 -2.566 -4.693 3.726 1.00 0.00 C ATOM 520 O ASN A 33 -2.969 -5.609 3.034 1.00 0.00 O ATOM 521 CB ASN A 33 -4.105 -2.832 4.461 1.00 0.00 C ATOM 522 CG ASN A 33 -5.315 -2.568 5.366 1.00 0.00 C ATOM 523 OD1 ASN A 33 -5.353 -3.029 6.489 1.00 0.00 O ATOM 524 ND2 ASN A 33 -6.313 -1.841 4.927 1.00 0.00 N ATOM 0 H ASN A 33 -2.610 -2.856 6.395 1.00 0.00 H new ATOM 0 HA ASN A 33 -4.165 -4.909 5.134 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -3.397 -2.006 4.533 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -4.422 -2.890 3.420 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -7.118 -1.664 5.528 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -6.285 -1.452 3.984 1.00 0.00 H new ATOM 531 N VAL A 34 -1.382 -4.145 3.513 1.00 0.00 N ATOM 532 CA VAL A 34 -0.511 -4.662 2.393 1.00 0.00 C ATOM 533 C VAL A 34 -0.215 -6.159 2.611 1.00 0.00 C ATOM 534 O VAL A 34 -0.188 -6.926 1.668 1.00 0.00 O ATOM 535 CB VAL A 34 0.785 -3.821 2.423 1.00 0.00 C ATOM 536 CG1 VAL A 34 1.835 -4.402 1.459 1.00 0.00 C ATOM 537 CG2 VAL A 34 0.450 -2.384 2.007 1.00 0.00 C ATOM 0 H VAL A 34 -0.987 -3.377 4.055 1.00 0.00 H new ATOM 0 HA VAL A 34 -0.999 -4.571 1.423 1.00 0.00 H new ATOM 0 HB VAL A 34 1.198 -3.838 3.432 1.00 0.00 H new ATOM 0 HG11 VAL A 34 2.739 -3.794 1.496 1.00 0.00 H new ATOM 0 HG12 VAL A 34 2.073 -5.424 1.753 1.00 0.00 H new ATOM 0 HG13 VAL A 34 1.438 -4.399 0.444 1.00 0.00 H new ATOM 0 HG21 VAL A 34 1.357 -1.779 2.024 1.00 0.00 H new ATOM 0 HG22 VAL A 34 0.033 -2.385 1.000 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -0.279 -1.965 2.701 1.00 0.00 H new ATOM 547 N LYS A 35 -0.003 -6.589 3.844 1.00 0.00 N ATOM 548 CA LYS A 35 0.278 -8.055 4.085 1.00 0.00 C ATOM 549 C LYS A 35 -0.850 -8.908 3.483 1.00 0.00 C ATOM 550 O LYS A 35 -0.599 -9.935 2.882 1.00 0.00 O ATOM 551 CB LYS A 35 0.337 -8.253 5.608 1.00 0.00 C ATOM 552 CG LYS A 35 0.877 -9.650 5.922 1.00 0.00 C ATOM 553 CD LYS A 35 1.031 -9.809 7.435 1.00 0.00 C ATOM 554 CE LYS A 35 2.421 -9.331 7.860 1.00 0.00 C ATOM 555 NZ LYS A 35 2.450 -9.500 9.339 1.00 0.00 N ATOM 0 H LYS A 35 -0.012 -6.002 4.678 1.00 0.00 H new ATOM 0 HA LYS A 35 1.215 -8.359 3.618 1.00 0.00 H new ATOM 0 HB2 LYS A 35 0.977 -7.495 6.059 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.656 -8.130 6.040 1.00 0.00 H new ATOM 0 HG2 LYS A 35 0.199 -10.410 5.533 1.00 0.00 H new ATOM 0 HG3 LYS A 35 1.838 -9.799 5.430 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.263 -9.233 7.952 1.00 0.00 H new ATOM 0 HD3 LYS A 35 0.891 -10.852 7.718 1.00 0.00 H new ATOM 0 HE2 LYS A 35 3.204 -9.918 7.380 1.00 0.00 H new ATOM 0 HE3 LYS A 35 2.584 -8.291 7.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 3.373 -9.193 9.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 1.698 -8.925 9.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 2.299 -10.501 9.577 1.00 0.00 H new ATOM 569 N ASP A 36 -2.090 -8.481 3.622 1.00 0.00 N ATOM 570 CA ASP A 36 -3.222 -9.278 3.025 1.00 0.00 C ATOM 571 C ASP A 36 -3.019 -9.436 1.504 1.00 0.00 C ATOM 572 O ASP A 36 -3.438 -10.423 0.928 1.00 0.00 O ATOM 573 CB ASP A 36 -4.513 -8.494 3.304 1.00 0.00 C ATOM 574 CG ASP A 36 -5.716 -9.299 2.811 1.00 0.00 C ATOM 575 OD1 ASP A 36 -6.452 -8.782 1.985 1.00 0.00 O ATOM 576 OD2 ASP A 36 -5.882 -10.418 3.265 1.00 0.00 O ATOM 0 H ASP A 36 -2.365 -7.631 4.114 1.00 0.00 H new ATOM 0 HA ASP A 36 -3.267 -10.276 3.460 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -4.607 -8.296 4.372 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -4.479 -7.527 2.803 1.00 0.00 H new ATOM 581 N TYR A 37 -2.382 -8.481 0.843 1.00 0.00 N ATOM 582 CA TYR A 37 -2.175 -8.622 -0.643 1.00 0.00 C ATOM 583 C TYR A 37 -1.191 -9.766 -0.935 1.00 0.00 C ATOM 584 O TYR A 37 -1.497 -10.664 -1.697 1.00 0.00 O ATOM 585 CB TYR A 37 -1.601 -7.287 -1.141 1.00 0.00 C ATOM 586 CG TYR A 37 -1.557 -7.289 -2.650 1.00 0.00 C ATOM 587 CD1 TYR A 37 -0.554 -8.000 -3.321 1.00 0.00 C ATOM 588 CD2 TYR A 37 -2.520 -6.581 -3.379 1.00 0.00 C ATOM 589 CE1 TYR A 37 -0.514 -8.002 -4.721 1.00 0.00 C ATOM 590 CE2 TYR A 37 -2.480 -6.582 -4.779 1.00 0.00 C ATOM 591 CZ TYR A 37 -1.477 -7.292 -5.450 1.00 0.00 C ATOM 592 OH TYR A 37 -1.437 -7.295 -6.829 1.00 0.00 O ATOM 0 H TYR A 37 -2.005 -7.630 1.260 1.00 0.00 H new ATOM 0 HA TYR A 37 -3.112 -8.855 -1.148 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -2.215 -6.460 -0.786 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -0.600 -7.137 -0.738 1.00 0.00 H new ATOM 0 HD1 TYR A 37 0.189 -8.547 -2.759 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -3.294 -6.034 -2.862 1.00 0.00 H new ATOM 0 HE1 TYR A 37 0.259 -8.551 -5.238 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -3.223 -6.035 -5.341 1.00 0.00 H new ATOM 0 HH TYR A 37 -2.176 -6.755 -7.179 1.00 0.00 H new ATOM 602 N TYR A 38 -0.014 -9.751 -0.334 1.00 0.00 N ATOM 603 CA TYR A 38 0.964 -10.862 -0.598 1.00 0.00 C ATOM 604 C TYR A 38 0.924 -11.935 0.514 1.00 0.00 C ATOM 605 O TYR A 38 1.876 -12.673 0.686 1.00 0.00 O ATOM 606 CB TYR A 38 2.359 -10.205 -0.703 1.00 0.00 C ATOM 607 CG TYR A 38 2.802 -9.613 0.622 1.00 0.00 C ATOM 608 CD1 TYR A 38 3.406 -10.424 1.593 1.00 0.00 C ATOM 609 CD2 TYR A 38 2.624 -8.245 0.873 1.00 0.00 C ATOM 610 CE1 TYR A 38 3.826 -9.870 2.808 1.00 0.00 C ATOM 611 CE2 TYR A 38 3.041 -7.694 2.088 1.00 0.00 C ATOM 612 CZ TYR A 38 3.642 -8.505 3.056 1.00 0.00 C ATOM 613 OH TYR A 38 4.055 -7.959 4.254 1.00 0.00 O ATOM 0 H TYR A 38 0.304 -9.031 0.315 1.00 0.00 H new ATOM 0 HA TYR A 38 0.712 -11.386 -1.520 1.00 0.00 H new ATOM 0 HB2 TYR A 38 3.087 -10.947 -1.032 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.337 -9.423 -1.462 1.00 0.00 H new ATOM 0 HD1 TYR A 38 3.547 -11.478 1.403 1.00 0.00 H new ATOM 0 HD2 TYR A 38 2.164 -7.616 0.126 1.00 0.00 H new ATOM 0 HE1 TYR A 38 4.292 -10.496 3.554 1.00 0.00 H new ATOM 0 HE2 TYR A 38 2.899 -6.641 2.280 1.00 0.00 H new ATOM 0 HH TYR A 38 5.033 -7.897 4.265 1.00 0.00 H new ATOM 623 N GLN A 39 -0.163 -12.054 1.258 1.00 0.00 N ATOM 624 CA GLN A 39 -0.213 -13.110 2.336 1.00 0.00 C ATOM 625 C GLN A 39 -0.105 -14.510 1.712 1.00 0.00 C ATOM 626 O GLN A 39 0.538 -15.387 2.259 1.00 0.00 O ATOM 627 CB GLN A 39 -1.563 -12.952 3.054 1.00 0.00 C ATOM 628 CG GLN A 39 -1.634 -13.927 4.231 1.00 0.00 C ATOM 629 CD GLN A 39 -3.084 -14.039 4.716 1.00 0.00 C ATOM 630 OE1 GLN A 39 -3.621 -13.102 5.274 1.00 0.00 O ATOM 631 NE2 GLN A 39 -3.752 -15.152 4.530 1.00 0.00 N ATOM 0 H GLN A 39 -1.001 -11.479 1.169 1.00 0.00 H new ATOM 0 HA GLN A 39 0.616 -12.993 3.034 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -1.680 -11.928 3.409 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.381 -13.144 2.359 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -1.264 -14.907 3.928 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -0.994 -13.581 5.042 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -3.307 -15.942 4.062 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -4.717 -15.228 4.853 1.00 0.00 H new ATOM 640 N LYS A 40 -0.724 -14.730 0.571 1.00 0.00 N ATOM 641 CA LYS A 40 -0.644 -16.078 -0.080 1.00 0.00 C ATOM 642 C LYS A 40 0.125 -15.996 -1.410 1.00 0.00 C ATOM 643 O LYS A 40 -0.174 -16.719 -2.342 1.00 0.00 O ATOM 644 CB LYS A 40 -2.090 -16.463 -0.348 1.00 0.00 C ATOM 645 CG LYS A 40 -2.240 -17.985 -0.289 1.00 0.00 C ATOM 646 CD LYS A 40 -3.712 -18.363 -0.469 1.00 0.00 C ATOM 647 CE LYS A 40 -3.811 -19.678 -1.246 1.00 0.00 C ATOM 648 NZ LYS A 40 -3.135 -20.687 -0.384 1.00 0.00 N ATOM 0 H LYS A 40 -1.277 -14.037 0.067 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.122 -16.801 0.547 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.743 -15.995 0.389 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -2.399 -16.096 -1.327 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.637 -18.450 -1.068 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.872 -18.360 0.666 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -4.193 -18.466 0.504 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -4.239 -17.572 -1.003 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -4.850 -19.950 -1.431 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -3.324 -19.600 -2.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -3.417 -21.643 -0.682 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -2.104 -20.586 -0.475 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -3.411 -20.538 0.607 1.00 0.00 H new ATOM 662 N TRP A 41 1.107 -15.130 -1.509 1.00 0.00 N ATOM 663 CA TRP A 41 1.884 -15.019 -2.791 1.00 0.00 C ATOM 664 C TRP A 41 3.116 -15.938 -2.745 1.00 0.00 C ATOM 665 O TRP A 41 3.448 -16.576 -3.728 1.00 0.00 O ATOM 666 CB TRP A 41 2.307 -13.543 -2.904 1.00 0.00 C ATOM 667 CG TRP A 41 3.088 -13.317 -4.164 1.00 0.00 C ATOM 668 CD1 TRP A 41 2.811 -13.871 -5.369 1.00 0.00 C ATOM 669 CD2 TRP A 41 4.267 -12.483 -4.362 1.00 0.00 C ATOM 670 NE1 TRP A 41 3.745 -13.430 -6.290 1.00 0.00 N ATOM 671 CE2 TRP A 41 4.663 -12.572 -5.717 1.00 0.00 C ATOM 672 CE3 TRP A 41 5.025 -11.666 -3.503 1.00 0.00 C ATOM 673 CZ2 TRP A 41 5.770 -11.877 -6.203 1.00 0.00 C ATOM 674 CZ3 TRP A 41 6.140 -10.964 -3.989 1.00 0.00 C ATOM 675 CH2 TRP A 41 6.512 -11.069 -5.337 1.00 0.00 C ATOM 0 H TRP A 41 1.404 -14.499 -0.765 1.00 0.00 H new ATOM 0 HA TRP A 41 1.289 -15.325 -3.652 1.00 0.00 H new ATOM 0 HB2 TRP A 41 1.424 -12.904 -2.896 1.00 0.00 H new ATOM 0 HB3 TRP A 41 2.910 -13.264 -2.040 1.00 0.00 H new ATOM 0 HD1 TRP A 41 1.994 -14.547 -5.577 1.00 0.00 H new ATOM 0 HE1 TRP A 41 3.754 -13.705 -7.272 1.00 0.00 H new ATOM 0 HE3 TRP A 41 4.747 -11.578 -2.463 1.00 0.00 H new ATOM 0 HZ2 TRP A 41 6.052 -11.963 -7.242 1.00 0.00 H new ATOM 0 HZ3 TRP A 41 6.714 -10.340 -3.321 1.00 0.00 H new ATOM 0 HH2 TRP A 41 7.370 -10.527 -5.705 1.00 0.00 H new ATOM 686 N MET A 42 3.799 -16.014 -1.619 1.00 0.00 N ATOM 687 CA MET A 42 5.006 -16.899 -1.541 1.00 0.00 C ATOM 688 C MET A 42 5.224 -17.394 -0.101 1.00 0.00 C ATOM 689 O MET A 42 5.168 -18.582 0.160 1.00 0.00 O ATOM 690 CB MET A 42 6.175 -16.015 -1.992 1.00 0.00 C ATOM 691 CG MET A 42 7.022 -16.767 -3.023 1.00 0.00 C ATOM 692 SD MET A 42 7.935 -15.580 -4.039 1.00 0.00 S ATOM 693 CE MET A 42 6.502 -14.775 -4.798 1.00 0.00 C ATOM 0 H MET A 42 3.573 -15.507 -0.763 1.00 0.00 H new ATOM 0 HA MET A 42 4.902 -17.789 -2.162 1.00 0.00 H new ATOM 0 HB2 MET A 42 5.797 -15.088 -2.424 1.00 0.00 H new ATOM 0 HB3 MET A 42 6.788 -15.740 -1.134 1.00 0.00 H new ATOM 0 HG2 MET A 42 7.716 -17.439 -2.518 1.00 0.00 H new ATOM 0 HG3 MET A 42 6.382 -17.385 -3.653 1.00 0.00 H new ATOM 0 HE1 MET A 42 6.711 -14.575 -5.849 1.00 0.00 H new ATOM 0 HE2 MET A 42 5.633 -15.429 -4.719 1.00 0.00 H new ATOM 0 HE3 MET A 42 6.297 -13.836 -4.283 1.00 0.00 H new ATOM 703 N GLU A 43 5.479 -16.502 0.834 1.00 0.00 N ATOM 704 CA GLU A 43 5.705 -16.940 2.244 1.00 0.00 C ATOM 705 C GLU A 43 4.699 -16.261 3.187 1.00 0.00 C ATOM 706 O GLU A 43 3.787 -15.588 2.744 1.00 0.00 O ATOM 707 CB GLU A 43 7.131 -16.494 2.572 1.00 0.00 C ATOM 708 CG GLU A 43 8.088 -17.679 2.428 1.00 0.00 C ATOM 709 CD GLU A 43 9.510 -17.163 2.201 1.00 0.00 C ATOM 710 OE1 GLU A 43 9.722 -16.483 1.211 1.00 0.00 O ATOM 711 OE2 GLU A 43 10.365 -17.458 3.021 1.00 0.00 O ATOM 0 H GLU A 43 5.539 -15.496 0.677 1.00 0.00 H new ATOM 0 HA GLU A 43 5.573 -18.015 2.366 1.00 0.00 H new ATOM 0 HB2 GLU A 43 7.433 -15.687 1.904 1.00 0.00 H new ATOM 0 HB3 GLU A 43 7.175 -16.100 3.587 1.00 0.00 H new ATOM 0 HG2 GLU A 43 8.054 -18.299 3.324 1.00 0.00 H new ATOM 0 HG3 GLU A 43 7.781 -18.309 1.593 1.00 0.00 H new ATOM 718 N GLU A 44 4.855 -16.431 4.485 1.00 0.00 N ATOM 719 CA GLU A 44 3.896 -15.787 5.445 1.00 0.00 C ATOM 720 C GLU A 44 4.481 -14.478 6.006 1.00 0.00 C ATOM 721 O GLU A 44 3.761 -13.517 6.203 1.00 0.00 O ATOM 722 CB GLU A 44 3.685 -16.805 6.573 1.00 0.00 C ATOM 723 CG GLU A 44 2.619 -16.283 7.538 1.00 0.00 C ATOM 724 CD GLU A 44 2.823 -16.916 8.915 1.00 0.00 C ATOM 725 OE1 GLU A 44 3.124 -18.097 8.964 1.00 0.00 O ATOM 726 OE2 GLU A 44 2.675 -16.208 9.899 1.00 0.00 O ATOM 0 H GLU A 44 5.597 -16.982 4.916 1.00 0.00 H new ATOM 0 HA GLU A 44 2.957 -15.529 4.954 1.00 0.00 H new ATOM 0 HB2 GLU A 44 3.377 -17.765 6.158 1.00 0.00 H new ATOM 0 HB3 GLU A 44 4.621 -16.974 7.105 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.681 -15.197 7.612 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.624 -16.520 7.161 1.00 0.00 H new ATOM 733 N GLN A 45 5.774 -14.425 6.264 1.00 0.00 N ATOM 734 CA GLN A 45 6.375 -13.164 6.809 1.00 0.00 C ATOM 735 C GLN A 45 7.174 -12.440 5.714 1.00 0.00 C ATOM 736 O GLN A 45 8.343 -12.711 5.515 1.00 0.00 O ATOM 737 CB GLN A 45 7.300 -13.607 7.948 1.00 0.00 C ATOM 738 CG GLN A 45 7.917 -12.376 8.616 1.00 0.00 C ATOM 739 CD GLN A 45 9.109 -12.806 9.481 1.00 0.00 C ATOM 740 OE1 GLN A 45 10.084 -13.321 8.970 1.00 0.00 O ATOM 741 NE2 GLN A 45 9.077 -12.618 10.778 1.00 0.00 N ATOM 0 H GLN A 45 6.429 -15.194 6.121 1.00 0.00 H new ATOM 0 HA GLN A 45 5.613 -12.469 7.160 1.00 0.00 H new ATOM 0 HB2 GLN A 45 6.739 -14.188 8.680 1.00 0.00 H new ATOM 0 HB3 GLN A 45 8.086 -14.255 7.561 1.00 0.00 H new ATOM 0 HG2 GLN A 45 8.242 -11.663 7.859 1.00 0.00 H new ATOM 0 HG3 GLN A 45 7.172 -11.871 9.230 1.00 0.00 H new ATOM 0 HE21 GLN A 45 8.261 -12.186 11.211 1.00 0.00 H new ATOM 0 HE22 GLN A 45 9.869 -12.904 11.354 1.00 0.00 H new ATOM 750 N ALA A 46 6.555 -11.519 5.002 1.00 0.00 N ATOM 751 CA ALA A 46 7.286 -10.784 3.926 1.00 0.00 C ATOM 752 C ALA A 46 7.111 -9.269 4.108 1.00 0.00 C ATOM 753 O ALA A 46 6.370 -8.636 3.379 1.00 0.00 O ATOM 754 CB ALA A 46 6.641 -11.250 2.619 1.00 0.00 C ATOM 0 H ALA A 46 5.579 -11.250 5.124 1.00 0.00 H new ATOM 0 HA ALA A 46 8.358 -10.983 3.942 1.00 0.00 H new ATOM 0 HB1 ALA A 46 7.124 -10.754 1.778 1.00 0.00 H new ATOM 0 HB2 ALA A 46 6.758 -12.329 2.520 1.00 0.00 H new ATOM 0 HB3 ALA A 46 5.580 -11.000 2.627 1.00 0.00 H new ATOM 760 N GLN A 47 7.788 -8.676 5.072 1.00 0.00 N ATOM 761 CA GLN A 47 7.651 -7.202 5.281 1.00 0.00 C ATOM 762 C GLN A 47 8.966 -6.483 4.928 1.00 0.00 C ATOM 763 O GLN A 47 9.323 -5.501 5.552 1.00 0.00 O ATOM 764 CB GLN A 47 7.325 -7.031 6.767 1.00 0.00 C ATOM 765 CG GLN A 47 6.219 -5.983 6.932 1.00 0.00 C ATOM 766 CD GLN A 47 6.460 -5.180 8.217 1.00 0.00 C ATOM 767 OE1 GLN A 47 7.432 -4.457 8.316 1.00 0.00 O ATOM 768 NE2 GLN A 47 5.615 -5.271 9.214 1.00 0.00 N ATOM 0 H GLN A 47 8.423 -9.149 5.715 1.00 0.00 H new ATOM 0 HA GLN A 47 6.877 -6.772 4.645 1.00 0.00 H new ATOM 0 HB2 GLN A 47 7.005 -7.983 7.192 1.00 0.00 H new ATOM 0 HB3 GLN A 47 8.217 -6.723 7.312 1.00 0.00 H new ATOM 0 HG2 GLN A 47 6.205 -5.315 6.071 1.00 0.00 H new ATOM 0 HG3 GLN A 47 5.245 -6.471 6.973 1.00 0.00 H new ATOM 0 HE21 GLN A 47 4.798 -5.876 9.136 1.00 0.00 H new ATOM 0 HE22 GLN A 47 5.774 -4.737 10.068 1.00 0.00 H new ATOM 777 N SER A 48 9.684 -6.951 3.924 1.00 0.00 N ATOM 778 CA SER A 48 10.961 -6.276 3.534 1.00 0.00 C ATOM 779 C SER A 48 10.780 -5.590 2.170 1.00 0.00 C ATOM 780 O SER A 48 11.010 -4.403 2.034 1.00 0.00 O ATOM 781 CB SER A 48 12.004 -7.392 3.443 1.00 0.00 C ATOM 782 OG SER A 48 13.291 -6.818 3.258 1.00 0.00 O ATOM 0 H SER A 48 9.437 -7.767 3.364 1.00 0.00 H new ATOM 0 HA SER A 48 11.263 -5.511 4.249 1.00 0.00 H new ATOM 0 HB2 SER A 48 11.989 -7.994 4.351 1.00 0.00 H new ATOM 0 HB3 SER A 48 11.768 -8.059 2.614 1.00 0.00 H new ATOM 0 HG SER A 48 13.962 -7.530 3.201 1.00 0.00 H new ATOM 788 N LEU A 49 10.355 -6.325 1.160 1.00 0.00 N ATOM 789 CA LEU A 49 10.146 -5.690 -0.192 1.00 0.00 C ATOM 790 C LEU A 49 9.059 -4.590 -0.137 1.00 0.00 C ATOM 791 O LEU A 49 9.019 -3.729 -0.996 1.00 0.00 O ATOM 792 CB LEU A 49 9.721 -6.817 -1.157 1.00 0.00 C ATOM 793 CG LEU A 49 8.394 -7.449 -0.692 1.00 0.00 C ATOM 794 CD1 LEU A 49 7.403 -7.491 -1.860 1.00 0.00 C ATOM 795 CD2 LEU A 49 8.646 -8.879 -0.191 1.00 0.00 C ATOM 0 H LEU A 49 10.146 -7.322 1.210 1.00 0.00 H new ATOM 0 HA LEU A 49 11.064 -5.208 -0.528 1.00 0.00 H new ATOM 0 HB2 LEU A 49 9.608 -6.418 -2.165 1.00 0.00 H new ATOM 0 HB3 LEU A 49 10.499 -7.579 -1.201 1.00 0.00 H new ATOM 0 HG LEU A 49 7.979 -6.848 0.117 1.00 0.00 H new ATOM 0 HD11 LEU A 49 6.467 -7.938 -1.527 1.00 0.00 H new ATOM 0 HD12 LEU A 49 7.215 -6.477 -2.214 1.00 0.00 H new ATOM 0 HD13 LEU A 49 7.822 -8.087 -2.671 1.00 0.00 H new ATOM 0 HD21 LEU A 49 7.705 -9.321 0.136 1.00 0.00 H new ATOM 0 HD22 LEU A 49 9.067 -9.478 -0.998 1.00 0.00 H new ATOM 0 HD23 LEU A 49 9.345 -8.854 0.645 1.00 0.00 H new ATOM 807 N ILE A 50 8.181 -4.596 0.856 1.00 0.00 N ATOM 808 CA ILE A 50 7.124 -3.523 0.919 1.00 0.00 C ATOM 809 C ILE A 50 7.764 -2.185 1.325 1.00 0.00 C ATOM 810 O ILE A 50 7.479 -1.158 0.739 1.00 0.00 O ATOM 811 CB ILE A 50 6.100 -3.977 1.982 1.00 0.00 C ATOM 812 CG1 ILE A 50 5.469 -5.316 1.561 1.00 0.00 C ATOM 813 CG2 ILE A 50 5.003 -2.918 2.139 1.00 0.00 C ATOM 814 CD1 ILE A 50 4.733 -5.163 0.225 1.00 0.00 C ATOM 0 H ILE A 50 8.153 -5.284 1.609 1.00 0.00 H new ATOM 0 HA ILE A 50 6.642 -3.379 -0.048 1.00 0.00 H new ATOM 0 HB ILE A 50 6.613 -4.104 2.935 1.00 0.00 H new ATOM 0 HG12 ILE A 50 6.243 -6.078 1.472 1.00 0.00 H new ATOM 0 HG13 ILE A 50 4.774 -5.656 2.329 1.00 0.00 H new ATOM 0 HG21 ILE A 50 4.285 -3.246 2.891 1.00 0.00 H new ATOM 0 HG22 ILE A 50 5.450 -1.975 2.452 1.00 0.00 H new ATOM 0 HG23 ILE A 50 4.492 -2.779 1.186 1.00 0.00 H new ATOM 0 HD11 ILE A 50 4.292 -6.119 -0.059 1.00 0.00 H new ATOM 0 HD12 ILE A 50 3.946 -4.416 0.327 1.00 0.00 H new ATOM 0 HD13 ILE A 50 5.437 -4.845 -0.544 1.00 0.00 H new ATOM 826 N ASP A 51 8.628 -2.185 2.322 1.00 0.00 N ATOM 827 CA ASP A 51 9.274 -0.889 2.746 1.00 0.00 C ATOM 828 C ASP A 51 10.119 -0.325 1.594 1.00 0.00 C ATOM 829 O ASP A 51 10.013 0.841 1.260 1.00 0.00 O ATOM 830 CB ASP A 51 10.172 -1.214 3.951 1.00 0.00 C ATOM 831 CG ASP A 51 9.299 -1.540 5.165 1.00 0.00 C ATOM 832 OD1 ASP A 51 8.718 -0.619 5.717 1.00 0.00 O ATOM 833 OD2 ASP A 51 9.227 -2.704 5.522 1.00 0.00 O ATOM 0 H ASP A 51 8.910 -3.009 2.852 1.00 0.00 H new ATOM 0 HA ASP A 51 8.524 -0.143 3.009 1.00 0.00 H new ATOM 0 HB2 ASP A 51 10.820 -2.059 3.718 1.00 0.00 H new ATOM 0 HB3 ASP A 51 10.821 -0.367 4.173 1.00 0.00 H new ATOM 838 N LYS A 52 10.958 -1.137 0.980 1.00 0.00 N ATOM 839 CA LYS A 52 11.806 -0.619 -0.158 1.00 0.00 C ATOM 840 C LYS A 52 10.919 -0.014 -1.265 1.00 0.00 C ATOM 841 O LYS A 52 11.309 0.939 -1.915 1.00 0.00 O ATOM 842 CB LYS A 52 12.590 -1.819 -0.712 1.00 0.00 C ATOM 843 CG LYS A 52 13.903 -1.332 -1.327 1.00 0.00 C ATOM 844 CD LYS A 52 15.002 -2.366 -1.076 1.00 0.00 C ATOM 845 CE LYS A 52 15.081 -3.326 -2.265 1.00 0.00 C ATOM 846 NZ LYS A 52 14.253 -4.498 -1.868 1.00 0.00 N ATOM 0 H LYS A 52 11.093 -2.121 1.211 1.00 0.00 H new ATOM 0 HA LYS A 52 12.478 0.165 0.191 1.00 0.00 H new ATOM 0 HB2 LYS A 52 12.793 -2.534 0.086 1.00 0.00 H new ATOM 0 HB3 LYS A 52 11.996 -2.340 -1.463 1.00 0.00 H new ATOM 0 HG2 LYS A 52 13.778 -1.173 -2.398 1.00 0.00 H new ATOM 0 HG3 LYS A 52 14.186 -0.373 -0.893 1.00 0.00 H new ATOM 0 HD2 LYS A 52 15.960 -1.867 -0.934 1.00 0.00 H new ATOM 0 HD3 LYS A 52 14.793 -2.920 -0.161 1.00 0.00 H new ATOM 0 HE2 LYS A 52 14.698 -2.862 -3.174 1.00 0.00 H new ATOM 0 HE3 LYS A 52 16.111 -3.620 -2.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 14.299 -5.223 -2.612 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 14.615 -4.893 -0.976 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 13.266 -4.198 -1.738 1.00 0.00 H new ATOM 860 N THR A 53 9.732 -0.548 -1.488 1.00 0.00 N ATOM 861 CA THR A 53 8.846 0.024 -2.559 1.00 0.00 C ATOM 862 C THR A 53 7.946 1.128 -1.976 1.00 0.00 C ATOM 863 O THR A 53 7.686 2.120 -2.631 1.00 0.00 O ATOM 864 CB THR A 53 7.995 -1.142 -3.084 1.00 0.00 C ATOM 865 OG1 THR A 53 8.850 -2.179 -3.549 1.00 0.00 O ATOM 866 CG2 THR A 53 7.111 -0.655 -4.233 1.00 0.00 C ATOM 0 H THR A 53 9.345 -1.344 -0.981 1.00 0.00 H new ATOM 0 HA THR A 53 9.433 0.475 -3.359 1.00 0.00 H new ATOM 0 HB THR A 53 7.365 -1.522 -2.280 1.00 0.00 H new ATOM 0 HG1 THR A 53 9.026 -2.809 -2.820 1.00 0.00 H new ATOM 0 HG21 THR A 53 6.508 -1.483 -4.604 1.00 0.00 H new ATOM 0 HG22 THR A 53 6.456 0.140 -3.876 1.00 0.00 H new ATOM 0 HG23 THR A 53 7.739 -0.274 -5.038 1.00 0.00 H new ATOM 874 N THR A 54 7.470 0.975 -0.755 1.00 0.00 N ATOM 875 CA THR A 54 6.589 2.045 -0.159 1.00 0.00 C ATOM 876 C THR A 54 7.427 3.271 0.246 1.00 0.00 C ATOM 877 O THR A 54 6.970 4.393 0.137 1.00 0.00 O ATOM 878 CB THR A 54 5.921 1.428 1.080 1.00 0.00 C ATOM 879 OG1 THR A 54 6.922 1.035 2.009 1.00 0.00 O ATOM 880 CG2 THR A 54 5.098 0.207 0.666 1.00 0.00 C ATOM 0 H THR A 54 7.649 0.171 -0.154 1.00 0.00 H new ATOM 0 HA THR A 54 5.846 2.382 -0.882 1.00 0.00 H new ATOM 0 HB THR A 54 5.264 2.164 1.543 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.330 0.194 1.714 1.00 0.00 H new ATOM 0 HG21 THR A 54 4.625 -0.229 1.546 1.00 0.00 H new ATOM 0 HG22 THR A 54 4.330 0.510 -0.046 1.00 0.00 H new ATOM 0 HG23 THR A 54 5.751 -0.532 0.202 1.00 0.00 H new ATOM 888 N ALA A 55 8.648 3.075 0.710 1.00 0.00 N ATOM 889 CA ALA A 55 9.490 4.257 1.113 1.00 0.00 C ATOM 890 C ALA A 55 10.266 4.808 -0.097 1.00 0.00 C ATOM 891 O ALA A 55 10.471 6.003 -0.205 1.00 0.00 O ATOM 892 CB ALA A 55 10.465 3.748 2.185 1.00 0.00 C ATOM 0 H ALA A 55 9.091 2.163 0.825 1.00 0.00 H new ATOM 0 HA ALA A 55 8.870 5.068 1.493 1.00 0.00 H new ATOM 0 HB1 ALA A 55 11.103 4.568 2.515 1.00 0.00 H new ATOM 0 HB2 ALA A 55 9.902 3.362 3.035 1.00 0.00 H new ATOM 0 HB3 ALA A 55 11.083 2.953 1.767 1.00 0.00 H new ATOM 898 N ALA A 56 10.699 3.959 -1.012 1.00 0.00 N ATOM 899 CA ALA A 56 11.458 4.469 -2.209 1.00 0.00 C ATOM 900 C ALA A 56 10.537 4.620 -3.434 1.00 0.00 C ATOM 901 O ALA A 56 10.951 4.367 -4.550 1.00 0.00 O ATOM 902 CB ALA A 56 12.535 3.423 -2.494 1.00 0.00 C ATOM 0 H ALA A 56 10.561 2.949 -0.982 1.00 0.00 H new ATOM 0 HA ALA A 56 11.881 5.454 -2.010 1.00 0.00 H new ATOM 0 HB1 ALA A 56 13.125 3.734 -3.356 1.00 0.00 H new ATOM 0 HB2 ALA A 56 13.186 3.325 -1.625 1.00 0.00 H new ATOM 0 HB3 ALA A 56 12.063 2.463 -2.704 1.00 0.00 H new ATOM 908 N PHE A 57 9.302 5.033 -3.247 1.00 0.00 N ATOM 909 CA PHE A 57 8.383 5.198 -4.426 1.00 0.00 C ATOM 910 C PHE A 57 8.467 6.633 -4.964 1.00 0.00 C ATOM 911 O PHE A 57 8.556 6.845 -6.159 1.00 0.00 O ATOM 912 CB PHE A 57 6.965 4.904 -3.914 1.00 0.00 C ATOM 913 CG PHE A 57 6.134 4.324 -5.034 1.00 0.00 C ATOM 914 CD1 PHE A 57 5.781 2.970 -5.015 1.00 0.00 C ATOM 915 CD2 PHE A 57 5.719 5.141 -6.091 1.00 0.00 C ATOM 916 CE1 PHE A 57 5.011 2.433 -6.053 1.00 0.00 C ATOM 917 CE2 PHE A 57 4.950 4.604 -7.131 1.00 0.00 C ATOM 918 CZ PHE A 57 4.595 3.250 -7.111 1.00 0.00 C ATOM 0 H PHE A 57 8.893 5.261 -2.341 1.00 0.00 H new ATOM 0 HA PHE A 57 8.656 4.526 -5.239 1.00 0.00 H new ATOM 0 HB2 PHE A 57 7.006 4.205 -3.078 1.00 0.00 H new ATOM 0 HB3 PHE A 57 6.504 5.819 -3.542 1.00 0.00 H new ATOM 0 HD1 PHE A 57 6.103 2.339 -4.199 1.00 0.00 H new ATOM 0 HD2 PHE A 57 5.992 6.186 -6.105 1.00 0.00 H new ATOM 0 HE1 PHE A 57 4.738 1.388 -6.038 1.00 0.00 H new ATOM 0 HE2 PHE A 57 4.631 5.234 -7.948 1.00 0.00 H new ATOM 0 HZ PHE A 57 4.000 2.836 -7.912 1.00 0.00 H new ATOM 928 N GLN A 58 8.443 7.625 -4.096 1.00 0.00 N ATOM 929 CA GLN A 58 8.522 9.039 -4.570 1.00 0.00 C ATOM 930 C GLN A 58 9.630 9.790 -3.813 1.00 0.00 C ATOM 931 O GLN A 58 9.353 10.610 -2.957 1.00 0.00 O ATOM 932 CB GLN A 58 7.151 9.640 -4.257 1.00 0.00 C ATOM 933 CG GLN A 58 7.023 11.005 -4.935 1.00 0.00 C ATOM 934 CD GLN A 58 5.679 11.641 -4.559 1.00 0.00 C ATOM 935 OE1 GLN A 58 4.636 11.098 -4.865 1.00 0.00 O ATOM 936 NE2 GLN A 58 5.653 12.777 -3.904 1.00 0.00 N ATOM 0 H GLN A 58 8.372 7.511 -3.085 1.00 0.00 H new ATOM 0 HA GLN A 58 8.761 9.107 -5.631 1.00 0.00 H new ATOM 0 HB2 GLN A 58 6.362 8.974 -4.606 1.00 0.00 H new ATOM 0 HB3 GLN A 58 7.026 9.745 -3.179 1.00 0.00 H new ATOM 0 HG2 GLN A 58 7.843 11.654 -4.627 1.00 0.00 H new ATOM 0 HG3 GLN A 58 7.094 10.893 -6.017 1.00 0.00 H new ATOM 0 HE21 GLN A 58 6.526 13.236 -3.645 1.00 0.00 H new ATOM 0 HE22 GLN A 58 4.760 13.201 -3.654 1.00 0.00 H new ATOM 945 N GLN A 59 10.883 9.521 -4.120 1.00 0.00 N ATOM 946 CA GLN A 59 11.995 10.226 -3.413 1.00 0.00 C ATOM 947 C GLN A 59 12.800 11.078 -4.405 1.00 0.00 C ATOM 948 O GLN A 59 12.914 12.279 -4.241 1.00 0.00 O ATOM 949 CB GLN A 59 12.868 9.110 -2.836 1.00 0.00 C ATOM 950 CG GLN A 59 12.275 8.632 -1.508 1.00 0.00 C ATOM 951 CD GLN A 59 12.923 9.402 -0.350 1.00 0.00 C ATOM 952 OE1 GLN A 59 12.323 10.306 0.197 1.00 0.00 O ATOM 953 NE2 GLN A 59 14.130 9.085 0.052 1.00 0.00 N ATOM 0 H GLN A 59 11.177 8.847 -4.827 1.00 0.00 H new ATOM 0 HA GLN A 59 11.629 10.900 -2.639 1.00 0.00 H new ATOM 0 HB2 GLN A 59 12.927 8.280 -3.540 1.00 0.00 H new ATOM 0 HB3 GLN A 59 13.885 9.472 -2.683 1.00 0.00 H new ATOM 0 HG2 GLN A 59 11.196 8.787 -1.503 1.00 0.00 H new ATOM 0 HG3 GLN A 59 12.444 7.562 -1.387 1.00 0.00 H new ATOM 0 HE21 GLN A 59 14.637 8.327 -0.405 1.00 0.00 H new ATOM 0 HE22 GLN A 59 14.562 9.597 0.821 1.00 0.00 H new ATOM 962 N GLY A 60 13.359 10.474 -5.434 1.00 0.00 N ATOM 963 CA GLY A 60 14.150 11.262 -6.426 1.00 0.00 C ATOM 964 C GLY A 60 13.503 11.140 -7.812 1.00 0.00 C ATOM 965 O GLY A 60 12.495 11.765 -8.084 1.00 0.00 O ATOM 0 H GLY A 60 13.299 9.474 -5.624 1.00 0.00 H new ATOM 0 HA2 GLY A 60 14.192 12.308 -6.124 1.00 0.00 H new ATOM 0 HA3 GLY A 60 15.177 10.898 -6.459 1.00 0.00 H new ATOM 969 N LYS A 61 14.069 10.341 -8.696 1.00 0.00 N ATOM 970 CA LYS A 61 13.475 10.189 -10.058 1.00 0.00 C ATOM 971 C LYS A 61 13.355 8.706 -10.419 1.00 0.00 C ATOM 972 O LYS A 61 14.375 8.103 -10.707 1.00 0.00 O ATOM 973 CB LYS A 61 14.454 10.894 -10.998 1.00 0.00 C ATOM 974 CG LYS A 61 14.095 12.378 -11.090 1.00 0.00 C ATOM 975 CD LYS A 61 14.779 12.993 -12.312 1.00 0.00 C ATOM 976 CE LYS A 61 13.890 14.094 -12.896 1.00 0.00 C ATOM 977 NZ LYS A 61 14.192 15.303 -12.082 1.00 0.00 N ATOM 978 OXT LYS A 61 12.245 8.201 -10.404 1.00 0.00 O ATOM 0 H LYS A 61 14.913 9.793 -8.528 1.00 0.00 H new ATOM 0 HA LYS A 61 12.473 10.613 -10.122 1.00 0.00 H new ATOM 0 HB2 LYS A 61 15.474 10.778 -10.632 1.00 0.00 H new ATOM 0 HB3 LYS A 61 14.417 10.438 -11.987 1.00 0.00 H new ATOM 0 HG2 LYS A 61 13.014 12.498 -11.166 1.00 0.00 H new ATOM 0 HG3 LYS A 61 14.410 12.896 -10.184 1.00 0.00 H new ATOM 0 HD2 LYS A 61 15.748 13.405 -12.030 1.00 0.00 H new ATOM 0 HD3 LYS A 61 14.965 12.225 -13.063 1.00 0.00 H new ATOM 0 HE2 LYS A 61 14.111 14.262 -13.950 1.00 0.00 H new ATOM 0 HE3 LYS A 61 12.835 13.827 -12.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 13.620 16.102 -12.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 13.966 15.115 -11.084 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 15.201 15.537 -12.170 1.00 0.00 H new TER 992 LYS A 61 HETATM 993 ZN ZN A1062 -3.698 2.097 -0.386 1.00 0.00 ZN