USER MOD reduce.3.24.130724 H: found=0, std=0, add=574, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 564 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 95 CYS SG : rot -150:sc= -0.809 USER MOD Set 1.2: A 98 CYS SG : rot 180:sc= 0.0189 USER MOD Set 1.3: A 102 HIS : no HD1:sc= -1.09 K(o=-1.9,f=-3.5!) USER MOD Set 1.4: A 114 CYS SG : rot 171:sc= 0.0061 USER MOD Set 2.1: A 96 GLN : amide:sc= -0.366 K(o=-0.36,f=-2.6!) USER MOD Set 2.2: A 113 SER OG : rot 180:sc= 0.00812 USER MOD Set 3.1: A 73 HIS : no HE2:sc= -0.109 K(o=0.35,f=-3.6!) USER MOD Set 3.2: A 99 SER OG : rot 106:sc= 0.458 USER MOD Set 4.1: A 54 CYS SG : rot 180:sc= -0.791 USER MOD Set 4.2: A 59 CYS SG : rot -91:sc= -0.325 USER MOD Set 4.3: A 76 CYS SG : rot 74:sc= -0.0966 USER MOD Set 4.4: A 79 HIS : no HD1:sc= -1.03 X(o=-2.2,f=-1.8) USER MOD Single : A 55 GLN : amide:sc= -0.349 K(o=-0.35,f=-0.87) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 MET CE :methyl 167:sc= -2.01 (180deg=-2.35!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00276) USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 HIS : no HD1:sc= -2.79 X(o=-2.8,f=-2.6!) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD Single : A 84 SER OG : rot 50:sc= 0.00326 USER MOD Single : A 88 SER OG : rot 180:sc= 0 USER MOD Single : A 91 ASN : amide:sc=-0.00779 X(o=-0.0078,f=0) USER MOD Single : A 92 GLN : amide:sc= -1.38 K(o=-1.4,f=-2.4!) USER MOD Single : A 97 GLN :FLIP amide:sc= -0.169 F(o=-0.79,f=-0.17) USER MOD Single : A 105 GLN : amide:sc= -0.304 X(o=-0.3,f=-0.066) USER MOD Single : A 111 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 51 -8.505 25.000 1.190 1.00 0.00 N ATOM 2 CA LEU A 51 -8.017 24.434 -0.094 1.00 0.00 C ATOM 3 C LEU A 51 -8.543 23.018 -0.308 1.00 0.00 C ATOM 4 O LEU A 51 -8.358 22.143 0.537 1.00 0.00 O ATOM 5 CB LEU A 51 -6.488 24.431 -0.076 1.00 0.00 C ATOM 6 CG LEU A 51 -5.832 25.731 -0.544 1.00 0.00 C ATOM 7 CD1 LEU A 51 -5.586 26.659 0.637 1.00 0.00 C ATOM 8 CD2 LEU A 51 -4.529 25.439 -1.274 1.00 0.00 C ATOM 0 HA LEU A 51 -8.382 25.048 -0.917 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -6.152 24.217 0.939 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -6.134 23.616 -0.707 1.00 0.00 H new ATOM 0 HG LEU A 51 -6.510 26.228 -1.237 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -5.119 27.579 0.286 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -6.535 26.895 1.118 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -4.928 26.169 1.354 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -4.077 26.376 -1.600 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -3.845 24.919 -0.603 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -4.731 24.812 -2.143 1.00 0.00 H new ATOM 20 N ARG A 52 -9.199 22.803 -1.444 1.00 0.00 N ATOM 21 CA ARG A 52 -9.751 21.492 -1.771 1.00 0.00 C ATOM 22 C ARG A 52 -8.835 20.742 -2.733 1.00 0.00 C ATOM 23 O ARG A 52 -9.054 20.747 -3.945 1.00 0.00 O ATOM 24 CB ARG A 52 -11.146 21.642 -2.381 1.00 0.00 C ATOM 25 CG ARG A 52 -12.271 21.304 -1.415 1.00 0.00 C ATOM 26 CD ARG A 52 -12.296 19.819 -1.089 1.00 0.00 C ATOM 27 NE ARG A 52 -13.012 19.048 -2.103 1.00 0.00 N ATOM 28 CZ ARG A 52 -12.882 17.733 -2.262 1.00 0.00 C ATOM 29 NH1 ARG A 52 -12.068 17.040 -1.477 1.00 0.00 N ATOM 30 NH2 ARG A 52 -13.569 17.109 -3.210 1.00 0.00 N ATOM 0 H ARG A 52 -9.361 23.518 -2.153 1.00 0.00 H new ATOM 0 HA ARG A 52 -9.827 20.915 -0.850 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -11.273 22.667 -2.730 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -11.223 20.996 -3.256 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -12.148 21.878 -0.496 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -13.226 21.599 -1.849 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -11.274 19.449 -1.007 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -12.769 19.669 -0.118 1.00 0.00 H new ATOM 0 HE ARG A 52 -13.648 19.547 -2.725 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -11.537 17.515 -0.747 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -11.973 16.032 -1.604 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -14.196 17.637 -3.817 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -13.470 16.101 -3.332 1.00 0.00 H new ATOM 44 N LEU A 53 -7.809 20.099 -2.185 1.00 0.00 N ATOM 45 CA LEU A 53 -6.858 19.345 -2.994 1.00 0.00 C ATOM 46 C LEU A 53 -7.016 17.842 -2.769 1.00 0.00 C ATOM 47 O LEU A 53 -6.627 17.035 -3.615 1.00 0.00 O ATOM 48 CB LEU A 53 -5.426 19.772 -2.666 1.00 0.00 C ATOM 49 CG LEU A 53 -5.135 21.261 -2.863 1.00 0.00 C ATOM 50 CD1 LEU A 53 -3.912 21.677 -2.060 1.00 0.00 C ATOM 51 CD2 LEU A 53 -4.940 21.573 -4.338 1.00 0.00 C ATOM 0 H LEU A 53 -7.615 20.085 -1.184 1.00 0.00 H new ATOM 0 HA LEU A 53 -7.065 19.560 -4.042 1.00 0.00 H new ATOM 0 HB2 LEU A 53 -5.213 19.509 -1.630 1.00 0.00 H new ATOM 0 HB3 LEU A 53 -4.740 19.197 -3.288 1.00 0.00 H new ATOM 0 HG LEU A 53 -5.991 21.831 -2.501 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -3.721 22.739 -2.213 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -4.091 21.489 -1.001 1.00 0.00 H new ATOM 0 HD13 LEU A 53 -3.047 21.101 -2.390 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -4.734 22.636 -4.461 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -4.101 20.994 -4.725 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -5.845 21.313 -4.888 1.00 0.00 H new ATOM 63 N CYS A 54 -7.588 17.471 -1.625 1.00 0.00 N ATOM 64 CA CYS A 54 -7.793 16.064 -1.293 1.00 0.00 C ATOM 65 C CYS A 54 -8.547 15.341 -2.405 1.00 0.00 C ATOM 66 O CYS A 54 -9.618 15.776 -2.829 1.00 0.00 O ATOM 67 CB CYS A 54 -8.563 15.940 0.023 1.00 0.00 C ATOM 68 SG CYS A 54 -8.852 14.236 0.554 1.00 0.00 S ATOM 0 H CYS A 54 -7.917 18.124 -0.914 1.00 0.00 H new ATOM 0 HA CYS A 54 -6.814 15.597 -1.183 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -8.012 16.464 0.804 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -9.524 16.444 -0.082 1.00 0.00 H new ATOM 0 HG CYS A 54 -9.508 14.237 1.677 1.00 0.00 H new ATOM 73 N GLN A 55 -7.979 14.235 -2.875 1.00 0.00 N ATOM 74 CA GLN A 55 -8.598 13.451 -3.938 1.00 0.00 C ATOM 75 C GLN A 55 -9.898 12.814 -3.458 1.00 0.00 C ATOM 76 O GLN A 55 -10.830 12.619 -4.237 1.00 0.00 O ATOM 77 CB GLN A 55 -7.635 12.367 -4.425 1.00 0.00 C ATOM 78 CG GLN A 55 -7.178 11.420 -3.329 1.00 0.00 C ATOM 79 CD GLN A 55 -5.794 10.857 -3.583 1.00 0.00 C ATOM 80 OE1 GLN A 55 -5.613 9.984 -4.433 1.00 0.00 O ATOM 81 NE2 GLN A 55 -4.807 11.355 -2.847 1.00 0.00 N ATOM 0 H GLN A 55 -7.092 13.862 -2.537 1.00 0.00 H new ATOM 0 HA GLN A 55 -8.828 14.123 -4.765 1.00 0.00 H new ATOM 0 HB2 GLN A 55 -8.119 11.790 -5.213 1.00 0.00 H new ATOM 0 HB3 GLN A 55 -6.761 12.843 -4.870 1.00 0.00 H new ATOM 0 HG2 GLN A 55 -7.182 11.946 -2.374 1.00 0.00 H new ATOM 0 HG3 GLN A 55 -7.890 10.599 -3.244 1.00 0.00 H new ATOM 0 HE21 GLN A 55 -5.002 12.078 -2.154 1.00 0.00 H new ATOM 0 HE22 GLN A 55 -3.854 11.015 -2.975 1.00 0.00 H new ATOM 90 N VAL A 56 -9.952 12.494 -2.169 1.00 0.00 N ATOM 91 CA VAL A 56 -11.139 11.880 -1.585 1.00 0.00 C ATOM 92 C VAL A 56 -12.354 12.789 -1.731 1.00 0.00 C ATOM 93 O VAL A 56 -12.392 13.886 -1.172 1.00 0.00 O ATOM 94 CB VAL A 56 -10.930 11.556 -0.093 1.00 0.00 C ATOM 95 CG1 VAL A 56 -12.108 10.763 0.453 1.00 0.00 C ATOM 96 CG2 VAL A 56 -9.626 10.800 0.116 1.00 0.00 C ATOM 0 H VAL A 56 -9.189 12.649 -1.510 1.00 0.00 H new ATOM 0 HA VAL A 56 -11.314 10.951 -2.128 1.00 0.00 H new ATOM 0 HB VAL A 56 -10.868 12.496 0.456 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -11.942 10.544 1.508 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -13.022 11.347 0.343 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -12.206 9.829 -0.100 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -9.498 10.581 1.176 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -9.652 9.867 -0.446 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -8.792 11.410 -0.232 1.00 0.00 H new ATOM 106 N ASP A 57 -13.345 12.328 -2.487 1.00 0.00 N ATOM 107 CA ASP A 57 -14.561 13.101 -2.707 1.00 0.00 C ATOM 108 C ASP A 57 -15.420 13.135 -1.447 1.00 0.00 C ATOM 109 O ASP A 57 -15.345 12.238 -0.608 1.00 0.00 O ATOM 110 CB ASP A 57 -15.362 12.512 -3.870 1.00 0.00 C ATOM 111 CG ASP A 57 -14.589 12.535 -5.173 1.00 0.00 C ATOM 112 OD1 ASP A 57 -13.391 12.178 -5.160 1.00 0.00 O ATOM 113 OD2 ASP A 57 -15.180 12.908 -6.208 1.00 0.00 O ATOM 0 H ASP A 57 -13.330 11.423 -2.957 1.00 0.00 H new ATOM 0 HA ASP A 57 -14.272 14.122 -2.955 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -15.640 11.485 -3.633 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -16.289 13.073 -3.990 1.00 0.00 H new ATOM 118 N ARG A 58 -16.236 14.176 -1.323 1.00 0.00 N ATOM 119 CA ARG A 58 -17.112 14.329 -0.167 1.00 0.00 C ATOM 120 C ARG A 58 -16.305 14.420 1.124 1.00 0.00 C ATOM 121 O ARG A 58 -16.774 14.022 2.190 1.00 0.00 O ATOM 122 CB ARG A 58 -18.095 13.158 -0.087 1.00 0.00 C ATOM 123 CG ARG A 58 -19.187 13.207 -1.142 1.00 0.00 C ATOM 124 CD ARG A 58 -20.440 13.889 -0.616 1.00 0.00 C ATOM 125 NE ARG A 58 -20.937 13.254 0.603 1.00 0.00 N ATOM 126 CZ ARG A 58 -21.781 13.837 1.451 1.00 0.00 C ATOM 127 NH1 ARG A 58 -22.226 15.066 1.217 1.00 0.00 N ATOM 128 NH2 ARG A 58 -22.184 13.189 2.535 1.00 0.00 N ATOM 0 H ARG A 58 -16.309 14.927 -2.009 1.00 0.00 H new ATOM 0 HA ARG A 58 -17.671 15.257 -0.289 1.00 0.00 H new ATOM 0 HB2 ARG A 58 -17.543 12.224 -0.190 1.00 0.00 H new ATOM 0 HB3 ARG A 58 -18.556 13.148 0.901 1.00 0.00 H new ATOM 0 HG2 ARG A 58 -18.822 13.740 -2.020 1.00 0.00 H new ATOM 0 HG3 ARG A 58 -19.430 12.194 -1.463 1.00 0.00 H new ATOM 0 HD2 ARG A 58 -20.225 14.939 -0.416 1.00 0.00 H new ATOM 0 HD3 ARG A 58 -21.216 13.862 -1.381 1.00 0.00 H new ATOM 0 HE ARG A 58 -20.618 12.309 0.816 1.00 0.00 H new ATOM 0 HH11 ARG A 58 -21.921 15.569 0.383 1.00 0.00 H new ATOM 0 HH12 ARG A 58 -22.873 15.507 1.871 1.00 0.00 H new ATOM 0 HH21 ARG A 58 -21.847 12.244 2.719 1.00 0.00 H new ATOM 0 HH22 ARG A 58 -22.831 13.636 3.185 1.00 0.00 H new ATOM 142 N CYS A 59 -15.089 14.947 1.021 1.00 0.00 N ATOM 143 CA CYS A 59 -14.220 15.091 2.183 1.00 0.00 C ATOM 144 C CYS A 59 -14.710 16.215 3.090 1.00 0.00 C ATOM 145 O CYS A 59 -15.287 17.198 2.623 1.00 0.00 O ATOM 146 CB CYS A 59 -12.780 15.366 1.737 1.00 0.00 C ATOM 147 SG CYS A 59 -11.624 15.657 3.101 1.00 0.00 S ATOM 0 H CYS A 59 -14.684 15.281 0.146 1.00 0.00 H new ATOM 0 HA CYS A 59 -14.246 14.158 2.746 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -12.425 14.519 1.149 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -12.775 16.235 1.079 1.00 0.00 H new ATOM 0 HG CYS A 59 -11.574 16.929 3.364 1.00 0.00 H new ATOM 152 N THR A 60 -14.476 16.065 4.389 1.00 0.00 N ATOM 153 CA THR A 60 -14.893 17.067 5.363 1.00 0.00 C ATOM 154 C THR A 60 -13.689 17.794 5.951 1.00 0.00 C ATOM 155 O THR A 60 -13.766 18.977 6.281 1.00 0.00 O ATOM 156 CB THR A 60 -15.707 16.435 6.507 1.00 0.00 C ATOM 157 OG1 THR A 60 -15.055 15.248 6.975 1.00 0.00 O ATOM 158 CG2 THR A 60 -17.117 16.097 6.045 1.00 0.00 C ATOM 0 H THR A 60 -13.999 15.258 4.792 1.00 0.00 H new ATOM 0 HA THR A 60 -15.523 17.781 4.833 1.00 0.00 H new ATOM 0 HB THR A 60 -15.772 17.158 7.320 1.00 0.00 H new ATOM 0 HG1 THR A 60 -15.578 14.853 7.704 1.00 0.00 H new ATOM 0 HG21 THR A 60 -17.673 15.652 6.870 1.00 0.00 H new ATOM 0 HG22 THR A 60 -17.620 17.007 5.717 1.00 0.00 H new ATOM 0 HG23 THR A 60 -17.069 15.390 5.217 1.00 0.00 H new ATOM 166 N ALA A 61 -12.577 17.078 6.080 1.00 0.00 N ATOM 167 CA ALA A 61 -11.356 17.655 6.629 1.00 0.00 C ATOM 168 C ALA A 61 -10.824 18.765 5.732 1.00 0.00 C ATOM 169 O ALA A 61 -10.818 18.640 4.508 1.00 0.00 O ATOM 170 CB ALA A 61 -10.300 16.575 6.818 1.00 0.00 C ATOM 0 H ALA A 61 -12.496 16.097 5.812 1.00 0.00 H new ATOM 0 HA ALA A 61 -11.593 18.090 7.600 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -9.394 17.020 7.229 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -10.675 15.816 7.505 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -10.074 16.114 5.856 1.00 0.00 H new ATOM 176 N ASP A 62 -10.378 19.855 6.349 1.00 0.00 N ATOM 177 CA ASP A 62 -9.844 20.990 5.604 1.00 0.00 C ATOM 178 C ASP A 62 -8.332 20.871 5.438 1.00 0.00 C ATOM 179 O ASP A 62 -7.617 20.544 6.385 1.00 0.00 O ATOM 180 CB ASP A 62 -10.187 22.300 6.317 1.00 0.00 C ATOM 181 CG ASP A 62 -10.035 23.507 5.413 1.00 0.00 C ATOM 182 OD1 ASP A 62 -9.305 23.405 4.404 1.00 0.00 O ATOM 183 OD2 ASP A 62 -10.645 24.554 5.713 1.00 0.00 O ATOM 0 H ASP A 62 -10.376 19.976 7.362 1.00 0.00 H new ATOM 0 HA ASP A 62 -10.301 20.990 4.614 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -11.212 22.252 6.686 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -9.541 22.417 7.187 1.00 0.00 H new ATOM 188 N MET A 63 -7.852 21.137 4.227 1.00 0.00 N ATOM 189 CA MET A 63 -6.426 21.060 3.935 1.00 0.00 C ATOM 190 C MET A 63 -5.826 22.454 3.787 1.00 0.00 C ATOM 191 O MET A 63 -4.939 22.676 2.961 1.00 0.00 O ATOM 192 CB MET A 63 -6.189 20.251 2.659 1.00 0.00 C ATOM 193 CG MET A 63 -6.091 18.753 2.896 1.00 0.00 C ATOM 194 SD MET A 63 -5.178 17.901 1.597 1.00 0.00 S ATOM 195 CE MET A 63 -3.620 18.786 1.642 1.00 0.00 C ATOM 0 H MET A 63 -8.431 21.408 3.432 1.00 0.00 H new ATOM 0 HA MET A 63 -5.935 20.560 4.770 1.00 0.00 H new ATOM 0 HB2 MET A 63 -7.001 20.447 1.959 1.00 0.00 H new ATOM 0 HB3 MET A 63 -5.270 20.596 2.186 1.00 0.00 H new ATOM 0 HG2 MET A 63 -5.605 18.572 3.855 1.00 0.00 H new ATOM 0 HG3 MET A 63 -7.095 18.334 2.964 1.00 0.00 H new ATOM 0 HE1 MET A 63 -2.874 18.238 1.067 1.00 0.00 H new ATOM 0 HE2 MET A 63 -3.753 19.779 1.212 1.00 0.00 H new ATOM 0 HE3 MET A 63 -3.285 18.880 2.675 1.00 0.00 H new ATOM 205 N LYS A 64 -6.316 23.392 4.591 1.00 0.00 N ATOM 206 CA LYS A 64 -5.828 24.766 4.549 1.00 0.00 C ATOM 207 C LYS A 64 -4.371 24.842 4.990 1.00 0.00 C ATOM 208 O LYS A 64 -3.598 25.651 4.478 1.00 0.00 O ATOM 209 CB LYS A 64 -6.690 25.662 5.441 1.00 0.00 C ATOM 210 CG LYS A 64 -6.713 27.116 5.001 1.00 0.00 C ATOM 211 CD LYS A 64 -7.770 27.910 5.754 1.00 0.00 C ATOM 212 CE LYS A 64 -8.475 28.905 4.846 1.00 0.00 C ATOM 213 NZ LYS A 64 -9.957 28.796 4.948 1.00 0.00 N ATOM 0 H LYS A 64 -7.050 23.226 5.279 1.00 0.00 H new ATOM 0 HA LYS A 64 -5.894 25.116 3.519 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -7.710 25.278 5.450 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -6.319 25.607 6.464 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -5.733 27.563 5.168 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -6.910 27.170 3.930 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -8.502 27.226 6.183 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -7.304 28.441 6.584 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -8.166 29.917 5.108 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -8.169 28.735 3.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -10.401 29.491 4.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -10.254 27.838 4.674 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -10.252 28.983 5.927 1.00 0.00 H new ATOM 227 N GLU A 65 -4.002 23.994 5.945 1.00 0.00 N ATOM 228 CA GLU A 65 -2.637 23.964 6.455 1.00 0.00 C ATOM 229 C GLU A 65 -2.194 22.534 6.747 1.00 0.00 C ATOM 230 O GLU A 65 -2.271 22.070 7.884 1.00 0.00 O ATOM 231 CB GLU A 65 -2.527 24.813 7.723 1.00 0.00 C ATOM 232 CG GLU A 65 -3.159 26.189 7.592 1.00 0.00 C ATOM 233 CD GLU A 65 -2.492 27.224 8.477 1.00 0.00 C ATOM 234 OE1 GLU A 65 -2.811 27.266 9.684 1.00 0.00 O ATOM 235 OE2 GLU A 65 -1.651 27.992 7.964 1.00 0.00 O ATOM 0 H GLU A 65 -4.630 23.319 6.381 1.00 0.00 H new ATOM 0 HA GLU A 65 -1.981 24.378 5.689 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -3.002 24.282 8.548 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -1.475 24.929 7.982 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -3.102 26.514 6.553 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -4.217 26.125 7.848 1.00 0.00 H new ATOM 242 N ALA A 66 -1.729 21.841 5.713 1.00 0.00 N ATOM 243 CA ALA A 66 -1.273 20.465 5.857 1.00 0.00 C ATOM 244 C ALA A 66 0.235 20.406 6.065 1.00 0.00 C ATOM 245 O ALA A 66 0.917 21.431 6.041 1.00 0.00 O ATOM 246 CB ALA A 66 -1.672 19.646 4.639 1.00 0.00 C ATOM 0 H ALA A 66 -1.658 22.211 4.765 1.00 0.00 H new ATOM 0 HA ALA A 66 -1.752 20.040 6.739 1.00 0.00 H new ATOM 0 HB1 ALA A 66 -1.325 18.620 4.761 1.00 0.00 H new ATOM 0 HB2 ALA A 66 -2.757 19.652 4.536 1.00 0.00 H new ATOM 0 HB3 ALA A 66 -1.221 20.078 3.746 1.00 0.00 H new ATOM 252 N LYS A 67 0.754 19.199 6.271 1.00 0.00 N ATOM 253 CA LYS A 67 2.183 19.005 6.483 1.00 0.00 C ATOM 254 C LYS A 67 2.892 18.695 5.167 1.00 0.00 C ATOM 255 O LYS A 67 2.250 18.504 4.135 1.00 0.00 O ATOM 256 CB LYS A 67 2.422 17.876 7.488 1.00 0.00 C ATOM 257 CG LYS A 67 3.076 18.341 8.779 1.00 0.00 C ATOM 258 CD LYS A 67 4.534 17.916 8.853 1.00 0.00 C ATOM 259 CE LYS A 67 5.314 18.768 9.841 1.00 0.00 C ATOM 260 NZ LYS A 67 4.822 18.591 11.236 1.00 0.00 N ATOM 0 H LYS A 67 0.204 18.340 6.295 1.00 0.00 H new ATOM 0 HA LYS A 67 2.595 19.931 6.885 1.00 0.00 H new ATOM 0 HB2 LYS A 67 1.469 17.402 7.723 1.00 0.00 H new ATOM 0 HB3 LYS A 67 3.051 17.115 7.025 1.00 0.00 H new ATOM 0 HG2 LYS A 67 3.009 19.427 8.851 1.00 0.00 H new ATOM 0 HG3 LYS A 67 2.533 17.931 9.631 1.00 0.00 H new ATOM 0 HD2 LYS A 67 4.594 16.868 9.148 1.00 0.00 H new ATOM 0 HD3 LYS A 67 4.988 17.996 7.865 1.00 0.00 H new ATOM 0 HE2 LYS A 67 6.371 18.505 9.792 1.00 0.00 H new ATOM 0 HE3 LYS A 67 5.234 19.818 9.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 5.401 19.163 11.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 3.830 18.898 11.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 4.891 17.588 11.504 1.00 0.00 H new ATOM 274 N LEU A 68 4.219 18.644 5.214 1.00 0.00 N ATOM 275 CA LEU A 68 5.016 18.355 4.028 1.00 0.00 C ATOM 276 C LEU A 68 4.657 16.990 3.450 1.00 0.00 C ATOM 277 O LEU A 68 4.736 16.777 2.241 1.00 0.00 O ATOM 278 CB LEU A 68 6.508 18.402 4.366 1.00 0.00 C ATOM 279 CG LEU A 68 6.903 17.669 5.653 1.00 0.00 C ATOM 280 CD1 LEU A 68 7.759 16.453 5.337 1.00 0.00 C ATOM 281 CD2 LEU A 68 7.638 18.609 6.599 1.00 0.00 C ATOM 0 H LEU A 68 4.765 18.799 6.061 1.00 0.00 H new ATOM 0 HA LEU A 68 4.796 19.116 3.279 1.00 0.00 H new ATOM 0 HB2 LEU A 68 7.067 17.973 3.535 1.00 0.00 H new ATOM 0 HB3 LEU A 68 6.813 19.445 4.451 1.00 0.00 H new ATOM 0 HG LEU A 68 5.993 17.327 6.145 1.00 0.00 H new ATOM 0 HD11 LEU A 68 8.029 15.947 6.264 1.00 0.00 H new ATOM 0 HD12 LEU A 68 7.198 15.769 4.700 1.00 0.00 H new ATOM 0 HD13 LEU A 68 8.665 16.770 4.820 1.00 0.00 H new ATOM 0 HD21 LEU A 68 7.911 18.071 7.507 1.00 0.00 H new ATOM 0 HD22 LEU A 68 8.540 18.982 6.113 1.00 0.00 H new ATOM 0 HD23 LEU A 68 6.990 19.448 6.854 1.00 0.00 H new ATOM 293 N TYR A 69 4.262 16.068 4.323 1.00 0.00 N ATOM 294 CA TYR A 69 3.889 14.725 3.899 1.00 0.00 C ATOM 295 C TYR A 69 2.460 14.698 3.365 1.00 0.00 C ATOM 296 O TYR A 69 2.126 13.887 2.500 1.00 0.00 O ATOM 297 CB TYR A 69 4.029 13.743 5.064 1.00 0.00 C ATOM 298 CG TYR A 69 3.694 12.315 4.699 1.00 0.00 C ATOM 299 CD1 TYR A 69 2.372 11.902 4.572 1.00 0.00 C ATOM 300 CD2 TYR A 69 4.697 11.379 4.479 1.00 0.00 C ATOM 301 CE1 TYR A 69 2.062 10.596 4.239 1.00 0.00 C ATOM 302 CE2 TYR A 69 4.394 10.073 4.145 1.00 0.00 C ATOM 303 CZ TYR A 69 3.076 9.687 4.027 1.00 0.00 C ATOM 304 OH TYR A 69 2.770 8.388 3.694 1.00 0.00 O ATOM 0 H TYR A 69 4.192 16.228 5.328 1.00 0.00 H new ATOM 0 HA TYR A 69 4.562 14.425 3.096 1.00 0.00 H new ATOM 0 HB2 TYR A 69 5.051 13.782 5.440 1.00 0.00 H new ATOM 0 HB3 TYR A 69 3.378 14.063 5.878 1.00 0.00 H new ATOM 0 HD1 TYR A 69 1.575 12.612 4.736 1.00 0.00 H new ATOM 0 HD2 TYR A 69 5.731 11.677 4.571 1.00 0.00 H new ATOM 0 HE1 TYR A 69 1.030 10.290 4.146 1.00 0.00 H new ATOM 0 HE2 TYR A 69 5.186 9.358 3.977 1.00 0.00 H new ATOM 0 HH TYR A 69 3.598 7.876 3.578 1.00 0.00 H new ATOM 314 N HIS A 70 1.621 15.587 3.886 1.00 0.00 N ATOM 315 CA HIS A 70 0.228 15.665 3.459 1.00 0.00 C ATOM 316 C HIS A 70 0.035 16.771 2.428 1.00 0.00 C ATOM 317 O HIS A 70 -1.022 17.400 2.369 1.00 0.00 O ATOM 318 CB HIS A 70 -0.682 15.911 4.664 1.00 0.00 C ATOM 319 CG HIS A 70 -0.742 14.753 5.615 1.00 0.00 C ATOM 320 ND1 HIS A 70 -0.604 14.894 6.979 1.00 0.00 N ATOM 321 CD2 HIS A 70 -0.928 13.432 5.391 1.00 0.00 C ATOM 322 CE1 HIS A 70 -0.701 13.707 7.554 1.00 0.00 C ATOM 323 NE2 HIS A 70 -0.898 12.804 6.611 1.00 0.00 N ATOM 0 H HIS A 70 1.881 16.263 4.604 1.00 0.00 H new ATOM 0 HA HIS A 70 -0.038 14.714 2.998 1.00 0.00 H new ATOM 0 HB2 HIS A 70 -0.331 16.793 5.200 1.00 0.00 H new ATOM 0 HB3 HIS A 70 -1.689 16.132 4.310 1.00 0.00 H new ATOM 0 HD2 HIS A 70 -1.073 12.959 4.431 1.00 0.00 H new ATOM 0 HE1 HIS A 70 -0.631 13.510 8.614 1.00 0.00 H new ATOM 0 HE2 HIS A 70 -1.010 11.802 6.764 1.00 0.00 H new ATOM 331 N ARG A 71 1.061 17.002 1.614 1.00 0.00 N ATOM 332 CA ARG A 71 1.003 18.031 0.583 1.00 0.00 C ATOM 333 C ARG A 71 1.342 17.450 -0.786 1.00 0.00 C ATOM 334 O ARG A 71 0.592 17.626 -1.748 1.00 0.00 O ATOM 335 CB ARG A 71 1.965 19.172 0.918 1.00 0.00 C ATOM 336 CG ARG A 71 1.333 20.279 1.747 1.00 0.00 C ATOM 337 CD ARG A 71 2.370 21.288 2.215 1.00 0.00 C ATOM 338 NE ARG A 71 1.935 22.665 1.990 1.00 0.00 N ATOM 339 CZ ARG A 71 2.462 23.720 2.607 1.00 0.00 C ATOM 340 NH1 ARG A 71 3.441 23.561 3.489 1.00 0.00 N ATOM 341 NH2 ARG A 71 2.008 24.937 2.343 1.00 0.00 N ATOM 0 H ARG A 71 1.942 16.490 1.649 1.00 0.00 H new ATOM 0 HA ARG A 71 -0.015 18.420 0.550 1.00 0.00 H new ATOM 0 HB2 ARG A 71 2.820 18.768 1.459 1.00 0.00 H new ATOM 0 HB3 ARG A 71 2.347 19.598 -0.010 1.00 0.00 H new ATOM 0 HG2 ARG A 71 0.571 20.787 1.156 1.00 0.00 H new ATOM 0 HG3 ARG A 71 0.830 19.845 2.611 1.00 0.00 H new ATOM 0 HD2 ARG A 71 2.567 21.139 3.277 1.00 0.00 H new ATOM 0 HD3 ARG A 71 3.309 21.114 1.689 1.00 0.00 H new ATOM 0 HE ARG A 71 1.183 22.827 1.320 1.00 0.00 H new ATOM 0 HH11 ARG A 71 3.793 22.627 3.697 1.00 0.00 H new ATOM 0 HH12 ARG A 71 3.841 24.373 3.959 1.00 0.00 H new ATOM 0 HH21 ARG A 71 1.255 25.065 1.667 1.00 0.00 H new ATOM 0 HH22 ARG A 71 2.412 25.746 2.816 1.00 0.00 H new ATOM 355 N ARG A 72 2.472 16.757 -0.865 1.00 0.00 N ATOM 356 CA ARG A 72 2.908 16.147 -2.116 1.00 0.00 C ATOM 357 C ARG A 72 1.954 15.038 -2.540 1.00 0.00 C ATOM 358 O ARG A 72 1.736 14.813 -3.732 1.00 0.00 O ATOM 359 CB ARG A 72 4.324 15.589 -1.967 1.00 0.00 C ATOM 360 CG ARG A 72 4.869 14.963 -3.242 1.00 0.00 C ATOM 361 CD ARG A 72 6.321 14.544 -3.079 1.00 0.00 C ATOM 362 NE ARG A 72 6.984 14.358 -4.367 1.00 0.00 N ATOM 363 CZ ARG A 72 8.306 14.338 -4.524 1.00 0.00 C ATOM 364 NH1 ARG A 72 9.107 14.491 -3.477 1.00 0.00 N ATOM 365 NH2 ARG A 72 8.828 14.163 -5.730 1.00 0.00 N ATOM 0 H ARG A 72 3.103 16.603 -0.078 1.00 0.00 H new ATOM 0 HA ARG A 72 2.907 16.917 -2.888 1.00 0.00 H new ATOM 0 HB2 ARG A 72 4.991 16.392 -1.653 1.00 0.00 H new ATOM 0 HB3 ARG A 72 4.329 14.841 -1.174 1.00 0.00 H new ATOM 0 HG2 ARG A 72 4.266 14.095 -3.509 1.00 0.00 H new ATOM 0 HG3 ARG A 72 4.784 15.675 -4.063 1.00 0.00 H new ATOM 0 HD2 ARG A 72 6.854 15.300 -2.503 1.00 0.00 H new ATOM 0 HD3 ARG A 72 6.369 13.616 -2.509 1.00 0.00 H new ATOM 0 HE ARG A 72 6.400 14.236 -5.195 1.00 0.00 H new ATOM 0 HH11 ARG A 72 8.711 14.625 -2.547 1.00 0.00 H new ATOM 0 HH12 ARG A 72 10.119 14.475 -3.603 1.00 0.00 H new ATOM 0 HH21 ARG A 72 8.217 14.044 -6.538 1.00 0.00 H new ATOM 0 HH22 ARG A 72 9.841 14.148 -5.850 1.00 0.00 H new ATOM 379 N HIS A 73 1.386 14.346 -1.559 1.00 0.00 N ATOM 380 CA HIS A 73 0.452 13.258 -1.828 1.00 0.00 C ATOM 381 C HIS A 73 -0.980 13.779 -1.921 1.00 0.00 C ATOM 382 O HIS A 73 -1.830 13.169 -2.570 1.00 0.00 O ATOM 383 CB HIS A 73 0.550 12.192 -0.736 1.00 0.00 C ATOM 384 CG HIS A 73 1.956 11.787 -0.418 1.00 0.00 C ATOM 385 ND1 HIS A 73 2.905 11.539 -1.388 1.00 0.00 N ATOM 386 CD2 HIS A 73 2.576 11.589 0.770 1.00 0.00 C ATOM 387 CE1 HIS A 73 4.046 11.203 -0.810 1.00 0.00 C ATOM 388 NE2 HIS A 73 3.873 11.227 0.497 1.00 0.00 N ATOM 0 H HIS A 73 1.556 14.519 -0.568 1.00 0.00 H new ATOM 0 HA HIS A 73 0.719 12.812 -2.786 1.00 0.00 H new ATOM 0 HB2 HIS A 73 0.075 12.568 0.170 1.00 0.00 H new ATOM 0 HB3 HIS A 73 -0.011 11.311 -1.048 1.00 0.00 H new ATOM 0 HD1 HIS A 73 2.751 11.605 -2.394 1.00 0.00 H new ATOM 0 HD2 HIS A 73 2.133 11.696 1.749 1.00 0.00 H new ATOM 0 HE1 HIS A 73 4.963 10.952 -1.321 1.00 0.00 H new ATOM 396 N LYS A 74 -1.241 14.906 -1.267 1.00 0.00 N ATOM 397 CA LYS A 74 -2.571 15.507 -1.276 1.00 0.00 C ATOM 398 C LYS A 74 -3.579 14.604 -0.569 1.00 0.00 C ATOM 399 O LYS A 74 -4.606 14.235 -1.139 1.00 0.00 O ATOM 400 CB LYS A 74 -3.025 15.777 -2.712 1.00 0.00 C ATOM 401 CG LYS A 74 -2.001 16.536 -3.541 1.00 0.00 C ATOM 402 CD LYS A 74 -2.513 16.809 -4.947 1.00 0.00 C ATOM 403 CE LYS A 74 -1.961 15.805 -5.945 1.00 0.00 C ATOM 404 NZ LYS A 74 -2.594 15.948 -7.285 1.00 0.00 N ATOM 0 H LYS A 74 -0.549 15.422 -0.724 1.00 0.00 H new ATOM 0 HA LYS A 74 -2.519 16.454 -0.739 1.00 0.00 H new ATOM 0 HB2 LYS A 74 -3.243 14.827 -3.200 1.00 0.00 H new ATOM 0 HB3 LYS A 74 -3.955 16.345 -2.690 1.00 0.00 H new ATOM 0 HG2 LYS A 74 -1.762 17.479 -3.050 1.00 0.00 H new ATOM 0 HG3 LYS A 74 -1.077 15.961 -3.595 1.00 0.00 H new ATOM 0 HD2 LYS A 74 -3.602 16.768 -4.953 1.00 0.00 H new ATOM 0 HD3 LYS A 74 -2.230 17.817 -5.249 1.00 0.00 H new ATOM 0 HE2 LYS A 74 -0.883 15.939 -6.037 1.00 0.00 H new ATOM 0 HE3 LYS A 74 -2.126 14.794 -5.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 -2.190 15.245 -7.937 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 -3.619 15.795 -7.203 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 -2.415 16.904 -7.653 1.00 0.00 H new ATOM 418 N VAL A 75 -3.278 14.253 0.677 1.00 0.00 N ATOM 419 CA VAL A 75 -4.155 13.395 1.461 1.00 0.00 C ATOM 420 C VAL A 75 -4.165 13.814 2.929 1.00 0.00 C ATOM 421 O VAL A 75 -3.134 14.192 3.483 1.00 0.00 O ATOM 422 CB VAL A 75 -3.732 11.916 1.358 1.00 0.00 C ATOM 423 CG1 VAL A 75 -2.326 11.718 1.903 1.00 0.00 C ATOM 424 CG2 VAL A 75 -4.725 11.022 2.087 1.00 0.00 C ATOM 0 H VAL A 75 -2.433 14.550 1.164 1.00 0.00 H new ATOM 0 HA VAL A 75 -5.159 13.505 1.050 1.00 0.00 H new ATOM 0 HB VAL A 75 -3.729 11.634 0.305 1.00 0.00 H new ATOM 0 HG11 VAL A 75 -2.048 10.667 1.820 1.00 0.00 H new ATOM 0 HG12 VAL A 75 -1.625 12.325 1.330 1.00 0.00 H new ATOM 0 HG13 VAL A 75 -2.296 12.020 2.950 1.00 0.00 H new ATOM 0 HG21 VAL A 75 -4.409 9.982 2.003 1.00 0.00 H new ATOM 0 HG22 VAL A 75 -4.765 11.305 3.139 1.00 0.00 H new ATOM 0 HG23 VAL A 75 -5.713 11.138 1.642 1.00 0.00 H new ATOM 434 N CYS A 76 -5.337 13.744 3.551 1.00 0.00 N ATOM 435 CA CYS A 76 -5.483 14.117 4.954 1.00 0.00 C ATOM 436 C CYS A 76 -4.862 13.065 5.865 1.00 0.00 C ATOM 437 O CYS A 76 -4.786 11.888 5.511 1.00 0.00 O ATOM 438 CB CYS A 76 -6.962 14.297 5.303 1.00 0.00 C ATOM 439 SG CYS A 76 -7.844 15.434 4.207 1.00 0.00 S ATOM 0 H CYS A 76 -6.200 13.432 3.106 1.00 0.00 H new ATOM 0 HA CYS A 76 -4.960 15.061 5.109 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -7.453 13.324 5.272 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -7.041 14.661 6.327 1.00 0.00 H new ATOM 0 HG CYS A 76 -8.055 14.857 3.062 1.00 0.00 H new ATOM 444 N GLU A 77 -4.423 13.494 7.044 1.00 0.00 N ATOM 445 CA GLU A 77 -3.813 12.586 8.009 1.00 0.00 C ATOM 446 C GLU A 77 -4.792 11.486 8.404 1.00 0.00 C ATOM 447 O GLU A 77 -4.395 10.348 8.658 1.00 0.00 O ATOM 448 CB GLU A 77 -3.361 13.356 9.252 1.00 0.00 C ATOM 449 CG GLU A 77 -2.433 12.560 10.155 1.00 0.00 C ATOM 450 CD GLU A 77 -1.573 13.449 11.033 1.00 0.00 C ATOM 451 OE1 GLU A 77 -2.093 14.465 11.540 1.00 0.00 O ATOM 452 OE2 GLU A 77 -0.378 13.129 11.213 1.00 0.00 O ATOM 0 H GLU A 77 -4.478 14.464 7.354 1.00 0.00 H new ATOM 0 HA GLU A 77 -2.942 12.126 7.542 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -2.855 14.270 8.940 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -4.240 13.657 9.822 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -3.025 11.897 10.785 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -1.790 11.928 9.543 1.00 0.00 H new ATOM 459 N VAL A 78 -6.073 11.833 8.450 1.00 0.00 N ATOM 460 CA VAL A 78 -7.113 10.878 8.810 1.00 0.00 C ATOM 461 C VAL A 78 -7.451 9.975 7.628 1.00 0.00 C ATOM 462 O VAL A 78 -7.825 8.815 7.805 1.00 0.00 O ATOM 463 CB VAL A 78 -8.396 11.592 9.277 1.00 0.00 C ATOM 464 CG1 VAL A 78 -9.414 10.585 9.790 1.00 0.00 C ATOM 465 CG2 VAL A 78 -8.075 12.628 10.345 1.00 0.00 C ATOM 0 H VAL A 78 -6.416 12.771 8.242 1.00 0.00 H new ATOM 0 HA VAL A 78 -6.724 10.276 9.631 1.00 0.00 H new ATOM 0 HB VAL A 78 -8.831 12.109 8.422 1.00 0.00 H new ATOM 0 HG11 VAL A 78 -10.313 11.109 10.115 1.00 0.00 H new ATOM 0 HG12 VAL A 78 -9.669 9.887 8.992 1.00 0.00 H new ATOM 0 HG13 VAL A 78 -8.991 10.036 10.631 1.00 0.00 H new ATOM 0 HG21 VAL A 78 -8.994 13.121 10.662 1.00 0.00 H new ATOM 0 HG22 VAL A 78 -7.613 12.137 11.201 1.00 0.00 H new ATOM 0 HG23 VAL A 78 -7.387 13.369 9.938 1.00 0.00 H new ATOM 475 N HIS A 79 -7.313 10.515 6.421 1.00 0.00 N ATOM 476 CA HIS A 79 -7.603 9.761 5.207 1.00 0.00 C ATOM 477 C HIS A 79 -6.411 8.898 4.805 1.00 0.00 C ATOM 478 O HIS A 79 -6.574 7.844 4.191 1.00 0.00 O ATOM 479 CB HIS A 79 -7.966 10.715 4.067 1.00 0.00 C ATOM 480 CG HIS A 79 -9.429 11.026 3.996 1.00 0.00 C ATOM 481 ND1 HIS A 79 -9.922 12.251 3.595 1.00 0.00 N ATOM 482 CD2 HIS A 79 -10.512 10.263 4.277 1.00 0.00 C ATOM 483 CE1 HIS A 79 -11.242 12.227 3.633 1.00 0.00 C ATOM 484 NE2 HIS A 79 -11.625 11.032 4.044 1.00 0.00 N ATOM 0 H HIS A 79 -7.002 11.473 6.258 1.00 0.00 H new ATOM 0 HA HIS A 79 -8.450 9.105 5.408 1.00 0.00 H new ATOM 0 HB2 HIS A 79 -7.410 11.644 4.190 1.00 0.00 H new ATOM 0 HB3 HIS A 79 -7.649 10.276 3.121 1.00 0.00 H new ATOM 0 HD2 HIS A 79 -10.502 9.239 4.621 1.00 0.00 H new ATOM 0 HE1 HIS A 79 -11.897 13.045 3.372 1.00 0.00 H new ATOM 0 HE2 HIS A 79 -12.591 10.729 4.168 1.00 0.00 H new ATOM 491 N ALA A 80 -5.212 9.352 5.155 1.00 0.00 N ATOM 492 CA ALA A 80 -3.994 8.620 4.831 1.00 0.00 C ATOM 493 C ALA A 80 -3.939 7.288 5.571 1.00 0.00 C ATOM 494 O ALA A 80 -3.816 6.229 4.955 1.00 0.00 O ATOM 495 CB ALA A 80 -2.769 9.461 5.166 1.00 0.00 C ATOM 0 H ALA A 80 -5.058 10.223 5.663 1.00 0.00 H new ATOM 0 HA ALA A 80 -3.999 8.411 3.761 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -1.866 8.903 4.919 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -2.793 10.385 4.589 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -2.770 9.698 6.230 1.00 0.00 H new ATOM 501 N LYS A 81 -4.034 7.348 6.896 1.00 0.00 N ATOM 502 CA LYS A 81 -3.996 6.145 7.720 1.00 0.00 C ATOM 503 C LYS A 81 -5.402 5.733 8.146 1.00 0.00 C ATOM 504 O LYS A 81 -5.624 5.333 9.288 1.00 0.00 O ATOM 505 CB LYS A 81 -3.123 6.375 8.955 1.00 0.00 C ATOM 506 CG LYS A 81 -2.736 5.092 9.674 1.00 0.00 C ATOM 507 CD LYS A 81 -3.098 5.145 11.150 1.00 0.00 C ATOM 508 CE LYS A 81 -2.145 6.039 11.926 1.00 0.00 C ATOM 509 NZ LYS A 81 -2.397 5.981 13.391 1.00 0.00 N ATOM 0 H LYS A 81 -4.138 8.216 7.421 1.00 0.00 H new ATOM 0 HA LYS A 81 -3.566 5.340 7.124 1.00 0.00 H new ATOM 0 HB2 LYS A 81 -2.217 6.902 8.656 1.00 0.00 H new ATOM 0 HB3 LYS A 81 -3.655 7.025 9.650 1.00 0.00 H new ATOM 0 HG2 LYS A 81 -3.239 4.246 9.206 1.00 0.00 H new ATOM 0 HG3 LYS A 81 -1.664 4.924 9.568 1.00 0.00 H new ATOM 0 HD2 LYS A 81 -4.117 5.514 11.263 1.00 0.00 H new ATOM 0 HD3 LYS A 81 -3.075 4.138 11.568 1.00 0.00 H new ATOM 0 HE2 LYS A 81 -1.118 5.737 11.722 1.00 0.00 H new ATOM 0 HE3 LYS A 81 -2.250 7.067 11.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 81 -1.726 6.605 13.884 1.00 0.00 H new ATOM 0 HZ2 LYS A 81 -3.369 6.293 13.589 1.00 0.00 H new ATOM 0 HZ3 LYS A 81 -2.272 5.004 13.726 1.00 0.00 H new ATOM 523 N ALA A 82 -6.348 5.834 7.217 1.00 0.00 N ATOM 524 CA ALA A 82 -7.732 5.473 7.497 1.00 0.00 C ATOM 525 C ALA A 82 -7.939 3.965 7.389 1.00 0.00 C ATOM 526 O ALA A 82 -7.016 3.226 7.045 1.00 0.00 O ATOM 527 CB ALA A 82 -8.671 6.204 6.549 1.00 0.00 C ATOM 0 H ALA A 82 -6.181 6.162 6.266 1.00 0.00 H new ATOM 0 HA ALA A 82 -7.959 5.773 8.520 1.00 0.00 H new ATOM 0 HB1 ALA A 82 -9.701 5.925 6.770 1.00 0.00 H new ATOM 0 HB2 ALA A 82 -8.552 7.280 6.676 1.00 0.00 H new ATOM 0 HB3 ALA A 82 -8.434 5.932 5.520 1.00 0.00 H new ATOM 533 N SER A 83 -9.153 3.517 7.684 1.00 0.00 N ATOM 534 CA SER A 83 -9.482 2.098 7.618 1.00 0.00 C ATOM 535 C SER A 83 -10.352 1.796 6.403 1.00 0.00 C ATOM 536 O SER A 83 -10.302 0.697 5.849 1.00 0.00 O ATOM 537 CB SER A 83 -10.199 1.660 8.895 1.00 0.00 C ATOM 538 OG SER A 83 -9.891 2.524 9.976 1.00 0.00 O ATOM 0 H SER A 83 -9.927 4.116 7.972 1.00 0.00 H new ATOM 0 HA SER A 83 -8.551 1.539 7.522 1.00 0.00 H new ATOM 0 HB2 SER A 83 -11.276 1.653 8.727 1.00 0.00 H new ATOM 0 HB3 SER A 83 -9.909 0.640 9.147 1.00 0.00 H new ATOM 0 HG SER A 83 -10.363 2.223 10.780 1.00 0.00 H new ATOM 544 N SER A 84 -11.152 2.776 5.993 1.00 0.00 N ATOM 545 CA SER A 84 -12.033 2.614 4.843 1.00 0.00 C ATOM 546 C SER A 84 -12.693 3.939 4.475 1.00 0.00 C ATOM 547 O SER A 84 -13.639 4.376 5.130 1.00 0.00 O ATOM 548 CB SER A 84 -13.102 1.561 5.138 1.00 0.00 C ATOM 549 OG SER A 84 -13.555 1.655 6.478 1.00 0.00 O ATOM 0 H SER A 84 -11.208 3.691 6.441 1.00 0.00 H new ATOM 0 HA SER A 84 -11.431 2.281 3.997 1.00 0.00 H new ATOM 0 HB2 SER A 84 -13.943 1.691 4.457 1.00 0.00 H new ATOM 0 HB3 SER A 84 -12.696 0.566 4.957 1.00 0.00 H new ATOM 0 HG SER A 84 -13.796 2.584 6.677 1.00 0.00 H new ATOM 555 N VAL A 85 -12.189 4.574 3.422 1.00 0.00 N ATOM 556 CA VAL A 85 -12.731 5.849 2.966 1.00 0.00 C ATOM 557 C VAL A 85 -13.723 5.647 1.827 1.00 0.00 C ATOM 558 O VAL A 85 -13.689 4.631 1.132 1.00 0.00 O ATOM 559 CB VAL A 85 -11.616 6.803 2.496 1.00 0.00 C ATOM 560 CG1 VAL A 85 -12.148 8.221 2.356 1.00 0.00 C ATOM 561 CG2 VAL A 85 -10.434 6.763 3.454 1.00 0.00 C ATOM 0 H VAL A 85 -11.406 4.227 2.868 1.00 0.00 H new ATOM 0 HA VAL A 85 -13.243 6.296 3.818 1.00 0.00 H new ATOM 0 HB VAL A 85 -11.271 6.470 1.517 1.00 0.00 H new ATOM 0 HG11 VAL A 85 -11.346 8.879 2.023 1.00 0.00 H new ATOM 0 HG12 VAL A 85 -12.956 8.236 1.625 1.00 0.00 H new ATOM 0 HG13 VAL A 85 -12.524 8.565 3.319 1.00 0.00 H new ATOM 0 HG21 VAL A 85 -9.658 7.444 3.103 1.00 0.00 H new ATOM 0 HG22 VAL A 85 -10.761 7.067 4.448 1.00 0.00 H new ATOM 0 HG23 VAL A 85 -10.035 5.750 3.497 1.00 0.00 H new ATOM 571 N PHE A 86 -14.606 6.623 1.640 1.00 0.00 N ATOM 572 CA PHE A 86 -15.612 6.554 0.584 1.00 0.00 C ATOM 573 C PHE A 86 -15.141 7.302 -0.661 1.00 0.00 C ATOM 574 O PHE A 86 -15.126 8.532 -0.689 1.00 0.00 O ATOM 575 CB PHE A 86 -16.935 7.141 1.076 1.00 0.00 C ATOM 576 CG PHE A 86 -18.141 6.553 0.398 1.00 0.00 C ATOM 577 CD1 PHE A 86 -18.456 5.213 0.558 1.00 0.00 C ATOM 578 CD2 PHE A 86 -18.959 7.340 -0.397 1.00 0.00 C ATOM 579 CE1 PHE A 86 -19.565 4.669 -0.063 1.00 0.00 C ATOM 580 CE2 PHE A 86 -20.068 6.802 -1.019 1.00 0.00 C ATOM 581 CZ PHE A 86 -20.373 5.464 -0.852 1.00 0.00 C ATOM 0 H PHE A 86 -14.646 7.471 2.205 1.00 0.00 H new ATOM 0 HA PHE A 86 -15.762 5.506 0.323 1.00 0.00 H new ATOM 0 HB2 PHE A 86 -17.018 6.980 2.151 1.00 0.00 H new ATOM 0 HB3 PHE A 86 -16.927 8.219 0.915 1.00 0.00 H new ATOM 0 HD1 PHE A 86 -17.828 4.587 1.175 1.00 0.00 H new ATOM 0 HD2 PHE A 86 -18.726 8.386 -0.532 1.00 0.00 H new ATOM 0 HE1 PHE A 86 -19.799 3.623 0.069 1.00 0.00 H new ATOM 0 HE2 PHE A 86 -20.697 7.426 -1.636 1.00 0.00 H new ATOM 0 HZ PHE A 86 -21.241 5.042 -1.337 1.00 0.00 H new ATOM 591 N LEU A 87 -14.759 6.549 -1.687 1.00 0.00 N ATOM 592 CA LEU A 87 -14.289 7.142 -2.935 1.00 0.00 C ATOM 593 C LEU A 87 -15.002 6.525 -4.134 1.00 0.00 C ATOM 594 O LEU A 87 -14.950 5.313 -4.346 1.00 0.00 O ATOM 595 CB LEU A 87 -12.776 6.960 -3.072 1.00 0.00 C ATOM 596 CG LEU A 87 -12.019 8.192 -3.573 1.00 0.00 C ATOM 597 CD1 LEU A 87 -10.669 8.307 -2.881 1.00 0.00 C ATOM 598 CD2 LEU A 87 -11.842 8.132 -5.082 1.00 0.00 C ATOM 0 H LEU A 87 -14.765 5.529 -1.680 1.00 0.00 H new ATOM 0 HA LEU A 87 -14.517 8.208 -2.912 1.00 0.00 H new ATOM 0 HB2 LEU A 87 -12.370 6.673 -2.102 1.00 0.00 H new ATOM 0 HB3 LEU A 87 -12.585 6.132 -3.755 1.00 0.00 H new ATOM 0 HG LEU A 87 -12.606 9.078 -3.331 1.00 0.00 H new ATOM 0 HD11 LEU A 87 -10.145 9.189 -3.250 1.00 0.00 H new ATOM 0 HD12 LEU A 87 -10.818 8.397 -1.805 1.00 0.00 H new ATOM 0 HD13 LEU A 87 -10.075 7.418 -3.092 1.00 0.00 H new ATOM 0 HD21 LEU A 87 -11.302 9.016 -5.420 1.00 0.00 H new ATOM 0 HD22 LEU A 87 -11.277 7.238 -5.347 1.00 0.00 H new ATOM 0 HD23 LEU A 87 -12.820 8.099 -5.562 1.00 0.00 H new ATOM 610 N SER A 88 -15.665 7.369 -4.918 1.00 0.00 N ATOM 611 CA SER A 88 -16.389 6.912 -6.098 1.00 0.00 C ATOM 612 C SER A 88 -17.461 5.891 -5.726 1.00 0.00 C ATOM 613 O SER A 88 -17.850 5.060 -6.545 1.00 0.00 O ATOM 614 CB SER A 88 -15.419 6.301 -7.112 1.00 0.00 C ATOM 615 OG SER A 88 -14.960 7.277 -8.031 1.00 0.00 O ATOM 0 H SER A 88 -15.716 8.375 -4.757 1.00 0.00 H new ATOM 0 HA SER A 88 -16.879 7.777 -6.545 1.00 0.00 H new ATOM 0 HB2 SER A 88 -14.570 5.862 -6.589 1.00 0.00 H new ATOM 0 HB3 SER A 88 -15.913 5.493 -7.651 1.00 0.00 H new ATOM 0 HG SER A 88 -14.341 6.862 -8.667 1.00 0.00 H new ATOM 621 N GLY A 89 -17.937 5.960 -4.485 1.00 0.00 N ATOM 622 CA GLY A 89 -18.960 5.037 -4.033 1.00 0.00 C ATOM 623 C GLY A 89 -18.380 3.780 -3.411 1.00 0.00 C ATOM 624 O GLY A 89 -18.819 3.348 -2.345 1.00 0.00 O ATOM 0 H GLY A 89 -17.632 6.638 -3.787 1.00 0.00 H new ATOM 0 HA2 GLY A 89 -19.599 5.537 -3.305 1.00 0.00 H new ATOM 0 HA3 GLY A 89 -19.593 4.761 -4.876 1.00 0.00 H new ATOM 628 N LEU A 90 -17.394 3.190 -4.079 1.00 0.00 N ATOM 629 CA LEU A 90 -16.757 1.975 -3.585 1.00 0.00 C ATOM 630 C LEU A 90 -15.732 2.298 -2.502 1.00 0.00 C ATOM 631 O LEU A 90 -15.321 3.447 -2.343 1.00 0.00 O ATOM 632 CB LEU A 90 -16.087 1.222 -4.737 1.00 0.00 C ATOM 633 CG LEU A 90 -16.655 -0.170 -5.018 1.00 0.00 C ATOM 634 CD1 LEU A 90 -17.853 -0.080 -5.949 1.00 0.00 C ATOM 635 CD2 LEU A 90 -15.582 -1.072 -5.611 1.00 0.00 C ATOM 0 H LEU A 90 -17.019 3.533 -4.963 1.00 0.00 H new ATOM 0 HA LEU A 90 -17.528 1.341 -3.148 1.00 0.00 H new ATOM 0 HB2 LEU A 90 -16.174 1.823 -5.642 1.00 0.00 H new ATOM 0 HB3 LEU A 90 -15.023 1.126 -4.518 1.00 0.00 H new ATOM 0 HG LEU A 90 -16.987 -0.604 -4.075 1.00 0.00 H new ATOM 0 HD11 LEU A 90 -18.243 -1.080 -6.137 1.00 0.00 H new ATOM 0 HD12 LEU A 90 -18.628 0.531 -5.486 1.00 0.00 H new ATOM 0 HD13 LEU A 90 -17.548 0.374 -6.892 1.00 0.00 H new ATOM 0 HD21 LEU A 90 -16.003 -2.059 -5.805 1.00 0.00 H new ATOM 0 HD22 LEU A 90 -15.220 -0.642 -6.545 1.00 0.00 H new ATOM 0 HD23 LEU A 90 -14.754 -1.162 -4.908 1.00 0.00 H new ATOM 647 N ASN A 91 -15.322 1.275 -1.760 1.00 0.00 N ATOM 648 CA ASN A 91 -14.344 1.448 -0.691 1.00 0.00 C ATOM 649 C ASN A 91 -12.928 1.509 -1.256 1.00 0.00 C ATOM 650 O ASN A 91 -12.611 0.839 -2.238 1.00 0.00 O ATOM 651 CB ASN A 91 -14.454 0.304 0.319 1.00 0.00 C ATOM 652 CG ASN A 91 -15.611 0.490 1.280 1.00 0.00 C ATOM 653 OD1 ASN A 91 -16.646 -0.166 1.158 1.00 0.00 O ATOM 654 ND2 ASN A 91 -15.442 1.387 2.243 1.00 0.00 N ATOM 0 H ASN A 91 -15.651 0.317 -1.879 1.00 0.00 H new ATOM 0 HA ASN A 91 -14.556 2.390 -0.186 1.00 0.00 H new ATOM 0 HB2 ASN A 91 -14.577 -0.638 -0.215 1.00 0.00 H new ATOM 0 HB3 ASN A 91 -13.525 0.231 0.884 1.00 0.00 H new ATOM 0 HD21 ASN A 91 -16.187 1.555 2.920 1.00 0.00 H new ATOM 0 HD22 ASN A 91 -14.568 1.908 2.307 1.00 0.00 H new ATOM 661 N GLN A 92 -12.081 2.318 -0.626 1.00 0.00 N ATOM 662 CA GLN A 92 -10.700 2.467 -1.066 1.00 0.00 C ATOM 663 C GLN A 92 -9.789 2.806 0.109 1.00 0.00 C ATOM 664 O GLN A 92 -10.252 3.248 1.160 1.00 0.00 O ATOM 665 CB GLN A 92 -10.598 3.555 -2.136 1.00 0.00 C ATOM 666 CG GLN A 92 -11.133 3.125 -3.493 1.00 0.00 C ATOM 667 CD GLN A 92 -10.910 4.173 -4.565 1.00 0.00 C ATOM 668 OE1 GLN A 92 -9.805 4.691 -4.723 1.00 0.00 O ATOM 669 NE2 GLN A 92 -11.963 4.490 -5.310 1.00 0.00 N ATOM 0 H GLN A 92 -12.327 2.879 0.189 1.00 0.00 H new ATOM 0 HA GLN A 92 -10.376 1.517 -1.492 1.00 0.00 H new ATOM 0 HB2 GLN A 92 -11.146 4.435 -1.801 1.00 0.00 H new ATOM 0 HB3 GLN A 92 -9.554 3.851 -2.243 1.00 0.00 H new ATOM 0 HG2 GLN A 92 -10.649 2.195 -3.792 1.00 0.00 H new ATOM 0 HG3 GLN A 92 -12.200 2.917 -3.410 1.00 0.00 H new ATOM 0 HE21 GLN A 92 -12.861 4.035 -5.144 1.00 0.00 H new ATOM 0 HE22 GLN A 92 -11.874 5.188 -6.048 1.00 0.00 H new ATOM 678 N ARG A 93 -8.490 2.594 -0.077 1.00 0.00 N ATOM 679 CA ARG A 93 -7.513 2.877 0.968 1.00 0.00 C ATOM 680 C ARG A 93 -6.259 3.517 0.379 1.00 0.00 C ATOM 681 O ARG A 93 -5.870 3.219 -0.751 1.00 0.00 O ATOM 682 CB ARG A 93 -7.146 1.592 1.711 1.00 0.00 C ATOM 683 CG ARG A 93 -8.132 1.221 2.808 1.00 0.00 C ATOM 684 CD ARG A 93 -7.609 1.591 4.189 1.00 0.00 C ATOM 685 NE ARG A 93 -6.366 0.895 4.512 1.00 0.00 N ATOM 686 CZ ARG A 93 -5.151 1.433 4.388 1.00 0.00 C ATOM 687 NH1 ARG A 93 -5.004 2.673 3.934 1.00 0.00 N ATOM 688 NH2 ARG A 93 -4.079 0.725 4.714 1.00 0.00 N ATOM 0 H ARG A 93 -8.090 2.228 -0.941 1.00 0.00 H new ATOM 0 HA ARG A 93 -7.960 3.579 1.672 1.00 0.00 H new ATOM 0 HB2 ARG A 93 -7.087 0.772 0.995 1.00 0.00 H new ATOM 0 HB3 ARG A 93 -6.154 1.706 2.149 1.00 0.00 H new ATOM 0 HG2 ARG A 93 -9.080 1.728 2.631 1.00 0.00 H new ATOM 0 HG3 ARG A 93 -8.332 0.150 2.770 1.00 0.00 H new ATOM 0 HD2 ARG A 93 -7.444 2.667 4.237 1.00 0.00 H new ATOM 0 HD3 ARG A 93 -8.363 1.351 4.938 1.00 0.00 H new ATOM 0 HE ARG A 93 -6.431 -0.064 4.854 1.00 0.00 H new ATOM 0 HH11 ARG A 93 -5.824 3.222 3.677 1.00 0.00 H new ATOM 0 HH12 ARG A 93 -4.071 3.075 3.843 1.00 0.00 H new ATOM 0 HH21 ARG A 93 -4.184 -0.229 5.059 1.00 0.00 H new ATOM 0 HH22 ARG A 93 -3.149 1.134 4.620 1.00 0.00 H new ATOM 702 N PHE A 94 -5.633 4.399 1.151 1.00 0.00 N ATOM 703 CA PHE A 94 -4.425 5.085 0.704 1.00 0.00 C ATOM 704 C PHE A 94 -3.277 4.100 0.510 1.00 0.00 C ATOM 705 O PHE A 94 -2.964 3.311 1.403 1.00 0.00 O ATOM 706 CB PHE A 94 -4.025 6.162 1.714 1.00 0.00 C ATOM 707 CG PHE A 94 -2.813 6.950 1.301 1.00 0.00 C ATOM 708 CD1 PHE A 94 -2.909 7.933 0.329 1.00 0.00 C ATOM 709 CD2 PHE A 94 -1.581 6.708 1.886 1.00 0.00 C ATOM 710 CE1 PHE A 94 -1.796 8.660 -0.052 1.00 0.00 C ATOM 711 CE2 PHE A 94 -0.465 7.432 1.510 1.00 0.00 C ATOM 712 CZ PHE A 94 -0.572 8.408 0.539 1.00 0.00 C ATOM 0 H PHE A 94 -5.941 4.656 2.089 1.00 0.00 H new ATOM 0 HA PHE A 94 -4.638 5.556 -0.256 1.00 0.00 H new ATOM 0 HB2 PHE A 94 -4.862 6.845 1.855 1.00 0.00 H new ATOM 0 HB3 PHE A 94 -3.832 5.691 2.678 1.00 0.00 H new ATOM 0 HD1 PHE A 94 -3.863 8.133 -0.136 1.00 0.00 H new ATOM 0 HD2 PHE A 94 -1.491 5.945 2.645 1.00 0.00 H new ATOM 0 HE1 PHE A 94 -1.883 9.424 -0.811 1.00 0.00 H new ATOM 0 HE2 PHE A 94 0.489 7.235 1.975 1.00 0.00 H new ATOM 0 HZ PHE A 94 0.299 8.973 0.242 1.00 0.00 H new ATOM 722 N CYS A 95 -2.650 4.155 -0.659 1.00 0.00 N ATOM 723 CA CYS A 95 -1.532 3.271 -0.973 1.00 0.00 C ATOM 724 C CYS A 95 -0.224 4.054 -1.036 1.00 0.00 C ATOM 725 O CYS A 95 0.099 4.660 -2.057 1.00 0.00 O ATOM 726 CB CYS A 95 -1.774 2.553 -2.302 1.00 0.00 C ATOM 727 SG CYS A 95 -0.441 1.431 -2.787 1.00 0.00 S ATOM 0 H CYS A 95 -2.897 4.803 -1.407 1.00 0.00 H new ATOM 0 HA CYS A 95 -1.455 2.528 -0.179 1.00 0.00 H new ATOM 0 HB2 CYS A 95 -2.704 1.988 -2.234 1.00 0.00 H new ATOM 0 HB3 CYS A 95 -1.911 3.298 -3.086 1.00 0.00 H new ATOM 0 HG CYS A 95 -0.378 1.367 -4.084 1.00 0.00 H new ATOM 732 N GLN A 96 0.524 4.036 0.061 1.00 0.00 N ATOM 733 CA GLN A 96 1.798 4.744 0.129 1.00 0.00 C ATOM 734 C GLN A 96 2.763 4.233 -0.936 1.00 0.00 C ATOM 735 O GLN A 96 3.629 4.969 -1.407 1.00 0.00 O ATOM 736 CB GLN A 96 2.422 4.583 1.516 1.00 0.00 C ATOM 737 CG GLN A 96 2.428 3.149 2.018 1.00 0.00 C ATOM 738 CD GLN A 96 3.719 2.782 2.723 1.00 0.00 C ATOM 739 OE1 GLN A 96 4.626 3.605 2.848 1.00 0.00 O ATOM 740 NE2 GLN A 96 3.809 1.541 3.189 1.00 0.00 N ATOM 0 H GLN A 96 0.271 3.539 0.915 1.00 0.00 H new ATOM 0 HA GLN A 96 1.607 5.801 -0.056 1.00 0.00 H new ATOM 0 HB2 GLN A 96 3.447 4.954 1.489 1.00 0.00 H new ATOM 0 HB3 GLN A 96 1.876 5.205 2.225 1.00 0.00 H new ATOM 0 HG2 GLN A 96 1.591 3.004 2.702 1.00 0.00 H new ATOM 0 HG3 GLN A 96 2.273 2.473 1.177 1.00 0.00 H new ATOM 0 HE21 GLN A 96 3.033 0.891 3.063 1.00 0.00 H new ATOM 0 HE22 GLN A 96 4.654 1.238 3.673 1.00 0.00 H new ATOM 749 N GLN A 97 2.608 2.967 -1.309 1.00 0.00 N ATOM 750 CA GLN A 97 3.466 2.352 -2.316 1.00 0.00 C ATOM 751 C GLN A 97 3.432 3.141 -3.623 1.00 0.00 C ATOM 752 O GLN A 97 4.473 3.445 -4.203 1.00 0.00 O ATOM 753 CB GLN A 97 3.038 0.905 -2.566 1.00 0.00 C ATOM 754 CG GLN A 97 4.169 -0.099 -2.414 1.00 0.00 C ATOM 755 CD GLN A 97 4.833 -0.432 -3.737 1.00 0.00 C ATOM 756 OE1 GLN A 97 4.117 -1.148 -4.596 1.00 0.00 O flip ATOM 757 NE2 GLN A 97 5.977 -0.049 -3.984 1.00 0.00 N flip ATOM 0 H GLN A 97 1.895 2.345 -0.928 1.00 0.00 H new ATOM 0 HA GLN A 97 4.488 2.361 -1.938 1.00 0.00 H new ATOM 0 HB2 GLN A 97 2.238 0.646 -1.872 1.00 0.00 H new ATOM 0 HB3 GLN A 97 2.626 0.826 -3.572 1.00 0.00 H new ATOM 0 HG2 GLN A 97 4.915 0.301 -1.727 1.00 0.00 H new ATOM 0 HG3 GLN A 97 3.781 -1.014 -1.966 1.00 0.00 H new ATOM 0 HE21 GLN A 97 6.491 0.499 -3.295 1.00 0.00 H new ATOM 0 HE22 GLN A 97 6.410 -0.280 -4.878 1.00 0.00 H new ATOM 766 N CYS A 98 2.227 3.471 -4.082 1.00 0.00 N ATOM 767 CA CYS A 98 2.063 4.223 -5.321 1.00 0.00 C ATOM 768 C CYS A 98 1.541 5.633 -5.048 1.00 0.00 C ATOM 769 O CYS A 98 0.990 6.281 -5.935 1.00 0.00 O ATOM 770 CB CYS A 98 1.108 3.491 -6.267 1.00 0.00 C ATOM 771 SG CYS A 98 1.382 1.708 -6.364 1.00 0.00 S ATOM 0 H CYS A 98 1.353 3.230 -3.615 1.00 0.00 H new ATOM 0 HA CYS A 98 3.043 4.305 -5.792 1.00 0.00 H new ATOM 0 HB2 CYS A 98 0.083 3.672 -5.943 1.00 0.00 H new ATOM 0 HB3 CYS A 98 1.206 3.917 -7.265 1.00 0.00 H new ATOM 0 HG CYS A 98 0.524 1.181 -7.187 1.00 0.00 H new ATOM 776 N SER A 99 1.718 6.103 -3.814 1.00 0.00 N ATOM 777 CA SER A 99 1.268 7.438 -3.420 1.00 0.00 C ATOM 778 C SER A 99 -0.141 7.745 -3.936 1.00 0.00 C ATOM 779 O SER A 99 -0.501 8.908 -4.113 1.00 0.00 O ATOM 780 CB SER A 99 2.247 8.495 -3.933 1.00 0.00 C ATOM 781 OG SER A 99 2.122 9.703 -3.204 1.00 0.00 O ATOM 0 H SER A 99 2.172 5.577 -3.067 1.00 0.00 H new ATOM 0 HA SER A 99 1.236 7.462 -2.331 1.00 0.00 H new ATOM 0 HB2 SER A 99 3.267 8.121 -3.850 1.00 0.00 H new ATOM 0 HB3 SER A 99 2.062 8.684 -4.990 1.00 0.00 H new ATOM 0 HG SER A 99 2.883 9.797 -2.593 1.00 0.00 H new ATOM 787 N ARG A 100 -0.930 6.701 -4.173 1.00 0.00 N ATOM 788 CA ARG A 100 -2.293 6.875 -4.663 1.00 0.00 C ATOM 789 C ARG A 100 -3.262 5.963 -3.914 1.00 0.00 C ATOM 790 O ARG A 100 -2.883 5.298 -2.951 1.00 0.00 O ATOM 791 CB ARG A 100 -2.359 6.592 -6.167 1.00 0.00 C ATOM 792 CG ARG A 100 -2.195 5.123 -6.523 1.00 0.00 C ATOM 793 CD ARG A 100 -1.462 4.949 -7.844 1.00 0.00 C ATOM 794 NE ARG A 100 -2.386 4.776 -8.962 1.00 0.00 N ATOM 795 CZ ARG A 100 -1.999 4.562 -10.218 1.00 0.00 C ATOM 796 NH1 ARG A 100 -0.710 4.493 -10.520 1.00 0.00 N ATOM 797 NH2 ARG A 100 -2.906 4.415 -11.175 1.00 0.00 N ATOM 0 H ARG A 100 -0.650 5.730 -4.034 1.00 0.00 H new ATOM 0 HA ARG A 100 -2.588 7.909 -4.485 1.00 0.00 H new ATOM 0 HB2 ARG A 100 -3.316 6.945 -6.552 1.00 0.00 H new ATOM 0 HB3 ARG A 100 -1.581 7.167 -6.670 1.00 0.00 H new ATOM 0 HG2 ARG A 100 -1.645 4.615 -5.731 1.00 0.00 H new ATOM 0 HG3 ARG A 100 -3.175 4.651 -6.585 1.00 0.00 H new ATOM 0 HD2 ARG A 100 -0.831 5.819 -8.026 1.00 0.00 H new ATOM 0 HD3 ARG A 100 -0.802 4.084 -7.782 1.00 0.00 H new ATOM 0 HE ARG A 100 -3.387 4.822 -8.769 1.00 0.00 H new ATOM 0 HH11 ARG A 100 -0.008 4.604 -9.788 1.00 0.00 H new ATOM 0 HH12 ARG A 100 -0.420 4.329 -11.484 1.00 0.00 H new ATOM 0 HH21 ARG A 100 -3.899 4.466 -10.948 1.00 0.00 H new ATOM 0 HH22 ARG A 100 -2.610 4.251 -12.137 1.00 0.00 H new ATOM 811 N PHE A 101 -4.512 5.938 -4.364 1.00 0.00 N ATOM 812 CA PHE A 101 -5.534 5.107 -3.734 1.00 0.00 C ATOM 813 C PHE A 101 -5.872 3.902 -4.607 1.00 0.00 C ATOM 814 O PHE A 101 -5.676 3.928 -5.822 1.00 0.00 O ATOM 815 CB PHE A 101 -6.795 5.929 -3.467 1.00 0.00 C ATOM 816 CG PHE A 101 -6.788 6.624 -2.137 1.00 0.00 C ATOM 817 CD1 PHE A 101 -6.248 7.894 -2.007 1.00 0.00 C ATOM 818 CD2 PHE A 101 -7.320 6.009 -1.015 1.00 0.00 C ATOM 819 CE1 PHE A 101 -6.239 8.536 -0.783 1.00 0.00 C ATOM 820 CE2 PHE A 101 -7.314 6.645 0.211 1.00 0.00 C ATOM 821 CZ PHE A 101 -6.772 7.911 0.328 1.00 0.00 C ATOM 0 H PHE A 101 -4.842 6.482 -5.161 1.00 0.00 H new ATOM 0 HA PHE A 101 -5.138 4.744 -2.786 1.00 0.00 H new ATOM 0 HB2 PHE A 101 -6.908 6.673 -4.256 1.00 0.00 H new ATOM 0 HB3 PHE A 101 -7.664 5.273 -3.521 1.00 0.00 H new ATOM 0 HD1 PHE A 101 -5.830 8.387 -2.872 1.00 0.00 H new ATOM 0 HD2 PHE A 101 -7.745 5.020 -1.100 1.00 0.00 H new ATOM 0 HE1 PHE A 101 -5.816 9.526 -0.695 1.00 0.00 H new ATOM 0 HE2 PHE A 101 -7.732 6.154 1.077 1.00 0.00 H new ATOM 0 HZ PHE A 101 -6.765 8.411 1.286 1.00 0.00 H new ATOM 831 N HIS A 102 -6.382 2.848 -3.978 1.00 0.00 N ATOM 832 CA HIS A 102 -6.748 1.633 -4.698 1.00 0.00 C ATOM 833 C HIS A 102 -8.046 1.047 -4.152 1.00 0.00 C ATOM 834 O HIS A 102 -8.530 1.459 -3.097 1.00 0.00 O ATOM 835 CB HIS A 102 -5.627 0.596 -4.598 1.00 0.00 C ATOM 836 CG HIS A 102 -4.385 0.990 -5.334 1.00 0.00 C ATOM 837 ND1 HIS A 102 -4.403 1.711 -6.509 1.00 0.00 N ATOM 838 CD2 HIS A 102 -3.079 0.763 -5.056 1.00 0.00 C ATOM 839 CE1 HIS A 102 -3.165 1.909 -6.923 1.00 0.00 C ATOM 840 NE2 HIS A 102 -2.342 1.345 -6.057 1.00 0.00 N ATOM 0 H HIS A 102 -6.551 2.810 -2.973 1.00 0.00 H new ATOM 0 HA HIS A 102 -6.899 1.895 -5.745 1.00 0.00 H new ATOM 0 HB2 HIS A 102 -5.383 0.436 -3.548 1.00 0.00 H new ATOM 0 HB3 HIS A 102 -5.986 -0.355 -4.990 1.00 0.00 H new ATOM 0 HD2 HIS A 102 -2.690 0.224 -4.205 1.00 0.00 H new ATOM 0 HE1 HIS A 102 -2.875 2.441 -7.817 1.00 0.00 H new ATOM 0 HE2 HIS A 102 -1.324 1.342 -6.122 1.00 0.00 H new ATOM 848 N ASP A 103 -8.607 0.085 -4.876 1.00 0.00 N ATOM 849 CA ASP A 103 -9.850 -0.558 -4.466 1.00 0.00 C ATOM 850 C ASP A 103 -9.638 -1.397 -3.209 1.00 0.00 C ATOM 851 O ASP A 103 -8.558 -1.944 -2.989 1.00 0.00 O ATOM 852 CB ASP A 103 -10.390 -1.437 -5.593 1.00 0.00 C ATOM 853 CG ASP A 103 -11.887 -1.661 -5.486 1.00 0.00 C ATOM 854 OD1 ASP A 103 -12.356 -2.017 -4.385 1.00 0.00 O ATOM 855 OD2 ASP A 103 -12.589 -1.481 -6.503 1.00 0.00 O ATOM 0 H ASP A 103 -8.220 -0.267 -5.751 1.00 0.00 H new ATOM 0 HA ASP A 103 -10.578 0.222 -4.243 1.00 0.00 H new ATOM 0 HB2 ASP A 103 -10.163 -0.973 -6.553 1.00 0.00 H new ATOM 0 HB3 ASP A 103 -9.879 -2.400 -5.576 1.00 0.00 H new ATOM 860 N LEU A 104 -10.679 -1.493 -2.386 1.00 0.00 N ATOM 861 CA LEU A 104 -10.606 -2.267 -1.152 1.00 0.00 C ATOM 862 C LEU A 104 -10.361 -3.742 -1.449 1.00 0.00 C ATOM 863 O LEU A 104 -9.734 -4.448 -0.657 1.00 0.00 O ATOM 864 CB LEU A 104 -11.898 -2.103 -0.347 1.00 0.00 C ATOM 865 CG LEU A 104 -11.877 -2.740 1.043 1.00 0.00 C ATOM 866 CD1 LEU A 104 -11.171 -1.831 2.037 1.00 0.00 C ATOM 867 CD2 LEU A 104 -13.294 -3.043 1.509 1.00 0.00 C ATOM 0 H LEU A 104 -11.580 -1.045 -2.551 1.00 0.00 H new ATOM 0 HA LEU A 104 -9.769 -1.891 -0.564 1.00 0.00 H new ATOM 0 HB2 LEU A 104 -12.109 -1.039 -0.240 1.00 0.00 H new ATOM 0 HB3 LEU A 104 -12.721 -2.536 -0.916 1.00 0.00 H new ATOM 0 HG LEU A 104 -11.324 -3.678 0.985 1.00 0.00 H new ATOM 0 HD11 LEU A 104 -11.166 -2.301 3.020 1.00 0.00 H new ATOM 0 HD12 LEU A 104 -10.145 -1.662 1.710 1.00 0.00 H new ATOM 0 HD13 LEU A 104 -11.695 -0.877 2.094 1.00 0.00 H new ATOM 0 HD21 LEU A 104 -13.262 -3.496 2.500 1.00 0.00 H new ATOM 0 HD22 LEU A 104 -13.869 -2.118 1.551 1.00 0.00 H new ATOM 0 HD23 LEU A 104 -13.767 -3.732 0.810 1.00 0.00 H new ATOM 879 N GLN A 105 -10.859 -4.202 -2.593 1.00 0.00 N ATOM 880 CA GLN A 105 -10.695 -5.594 -2.994 1.00 0.00 C ATOM 881 C GLN A 105 -9.218 -5.949 -3.160 1.00 0.00 C ATOM 882 O GLN A 105 -8.842 -7.120 -3.100 1.00 0.00 O ATOM 883 CB GLN A 105 -11.445 -5.863 -4.299 1.00 0.00 C ATOM 884 CG GLN A 105 -12.888 -6.293 -4.092 1.00 0.00 C ATOM 885 CD GLN A 105 -13.877 -5.194 -4.433 1.00 0.00 C ATOM 886 OE1 GLN A 105 -14.763 -4.873 -3.640 1.00 0.00 O ATOM 887 NE2 GLN A 105 -13.730 -4.612 -5.617 1.00 0.00 N ATOM 0 H GLN A 105 -11.379 -3.630 -3.258 1.00 0.00 H new ATOM 0 HA GLN A 105 -11.112 -6.221 -2.206 1.00 0.00 H new ATOM 0 HB2 GLN A 105 -11.427 -4.961 -4.911 1.00 0.00 H new ATOM 0 HB3 GLN A 105 -10.920 -6.638 -4.857 1.00 0.00 H new ATOM 0 HG2 GLN A 105 -13.095 -7.168 -4.709 1.00 0.00 H new ATOM 0 HG3 GLN A 105 -13.028 -6.594 -3.054 1.00 0.00 H new ATOM 0 HE21 GLN A 105 -12.981 -4.910 -6.242 1.00 0.00 H new ATOM 0 HE22 GLN A 105 -14.366 -3.867 -5.901 1.00 0.00 H new ATOM 896 N GLU A 106 -8.385 -4.934 -3.375 1.00 0.00 N ATOM 897 CA GLU A 106 -6.953 -5.147 -3.553 1.00 0.00 C ATOM 898 C GLU A 106 -6.260 -5.338 -2.208 1.00 0.00 C ATOM 899 O GLU A 106 -5.384 -6.192 -2.066 1.00 0.00 O ATOM 900 CB GLU A 106 -6.330 -3.967 -4.299 1.00 0.00 C ATOM 901 CG GLU A 106 -6.555 -4.010 -5.803 1.00 0.00 C ATOM 902 CD GLU A 106 -5.267 -3.851 -6.591 1.00 0.00 C ATOM 903 OE1 GLU A 106 -4.511 -2.899 -6.306 1.00 0.00 O ATOM 904 OE2 GLU A 106 -5.019 -4.677 -7.493 1.00 0.00 O ATOM 0 H GLU A 106 -8.677 -3.958 -3.430 1.00 0.00 H new ATOM 0 HA GLU A 106 -6.816 -6.053 -4.143 1.00 0.00 H new ATOM 0 HB2 GLU A 106 -6.744 -3.039 -3.905 1.00 0.00 H new ATOM 0 HB3 GLU A 106 -5.258 -3.948 -4.101 1.00 0.00 H new ATOM 0 HG2 GLU A 106 -7.025 -4.957 -6.069 1.00 0.00 H new ATOM 0 HG3 GLU A 106 -7.249 -3.219 -6.086 1.00 0.00 H new ATOM 911 N PHE A 107 -6.657 -4.540 -1.223 1.00 0.00 N ATOM 912 CA PHE A 107 -6.071 -4.623 0.111 1.00 0.00 C ATOM 913 C PHE A 107 -6.617 -5.827 0.870 1.00 0.00 C ATOM 914 O PHE A 107 -7.680 -6.354 0.537 1.00 0.00 O ATOM 915 CB PHE A 107 -6.350 -3.341 0.894 1.00 0.00 C ATOM 916 CG PHE A 107 -5.890 -2.095 0.192 1.00 0.00 C ATOM 917 CD1 PHE A 107 -4.561 -1.707 0.240 1.00 0.00 C ATOM 918 CD2 PHE A 107 -6.788 -1.312 -0.516 1.00 0.00 C ATOM 919 CE1 PHE A 107 -4.136 -0.562 -0.407 1.00 0.00 C ATOM 920 CE2 PHE A 107 -6.369 -0.167 -1.165 1.00 0.00 C ATOM 921 CZ PHE A 107 -5.041 0.210 -1.110 1.00 0.00 C ATOM 0 H PHE A 107 -7.381 -3.829 -1.322 1.00 0.00 H new ATOM 0 HA PHE A 107 -4.993 -4.744 0.001 1.00 0.00 H new ATOM 0 HB2 PHE A 107 -7.421 -3.267 1.084 1.00 0.00 H new ATOM 0 HB3 PHE A 107 -5.858 -3.404 1.865 1.00 0.00 H new ATOM 0 HD1 PHE A 107 -3.849 -2.306 0.789 1.00 0.00 H new ATOM 0 HD2 PHE A 107 -7.828 -1.601 -0.561 1.00 0.00 H new ATOM 0 HE1 PHE A 107 -3.097 -0.271 -0.363 1.00 0.00 H new ATOM 0 HE2 PHE A 107 -7.079 0.433 -1.715 1.00 0.00 H new ATOM 0 HZ PHE A 107 -4.711 1.106 -1.615 1.00 0.00 H new ATOM 931 N ASP A 108 -5.886 -6.259 1.892 1.00 0.00 N ATOM 932 CA ASP A 108 -6.297 -7.401 2.699 1.00 0.00 C ATOM 933 C ASP A 108 -5.378 -7.577 3.903 1.00 0.00 C ATOM 934 O ASP A 108 -4.451 -6.795 4.108 1.00 0.00 O ATOM 935 CB ASP A 108 -6.298 -8.676 1.852 1.00 0.00 C ATOM 936 CG ASP A 108 -7.450 -9.601 2.199 1.00 0.00 C ATOM 937 OD1 ASP A 108 -7.497 -10.084 3.349 1.00 0.00 O ATOM 938 OD2 ASP A 108 -8.304 -9.839 1.319 1.00 0.00 O ATOM 0 H ASP A 108 -5.005 -5.835 2.181 1.00 0.00 H new ATOM 0 HA ASP A 108 -7.307 -7.213 3.062 1.00 0.00 H new ATOM 0 HB2 ASP A 108 -6.356 -8.408 0.797 1.00 0.00 H new ATOM 0 HB3 ASP A 108 -5.356 -9.205 1.995 1.00 0.00 H new ATOM 943 N GLU A 109 -5.640 -8.611 4.696 1.00 0.00 N ATOM 944 CA GLU A 109 -4.836 -8.890 5.880 1.00 0.00 C ATOM 945 C GLU A 109 -3.381 -9.144 5.502 1.00 0.00 C ATOM 946 O GLU A 109 -3.014 -9.074 4.328 1.00 0.00 O ATOM 947 CB GLU A 109 -5.398 -10.099 6.632 1.00 0.00 C ATOM 948 CG GLU A 109 -6.593 -9.768 7.510 1.00 0.00 C ATOM 949 CD GLU A 109 -6.695 -10.673 8.721 1.00 0.00 C ATOM 950 OE1 GLU A 109 -6.362 -11.871 8.598 1.00 0.00 O ATOM 951 OE2 GLU A 109 -7.106 -10.184 9.795 1.00 0.00 O ATOM 0 H GLU A 109 -6.403 -9.270 4.540 1.00 0.00 H new ATOM 0 HA GLU A 109 -4.877 -8.016 6.530 1.00 0.00 H new ATOM 0 HB2 GLU A 109 -5.689 -10.862 5.910 1.00 0.00 H new ATOM 0 HB3 GLU A 109 -4.611 -10.529 7.251 1.00 0.00 H new ATOM 0 HG2 GLU A 109 -6.520 -8.732 7.841 1.00 0.00 H new ATOM 0 HG3 GLU A 109 -7.506 -9.851 6.921 1.00 0.00 H new ATOM 958 N ALA A 110 -2.557 -9.437 6.503 1.00 0.00 N ATOM 959 CA ALA A 110 -1.140 -9.701 6.277 1.00 0.00 C ATOM 960 C ALA A 110 -0.427 -8.465 5.741 1.00 0.00 C ATOM 961 O ALA A 110 0.251 -7.756 6.485 1.00 0.00 O ATOM 962 CB ALA A 110 -0.964 -10.873 5.320 1.00 0.00 C ATOM 0 H ALA A 110 -2.846 -9.498 7.479 1.00 0.00 H new ATOM 0 HA ALA A 110 -0.689 -9.959 7.235 1.00 0.00 H new ATOM 0 HB1 ALA A 110 0.099 -11.057 5.162 1.00 0.00 H new ATOM 0 HB2 ALA A 110 -1.427 -11.763 5.746 1.00 0.00 H new ATOM 0 HB3 ALA A 110 -1.437 -10.639 4.367 1.00 0.00 H new ATOM 968 N LYS A 111 -0.585 -8.208 4.446 1.00 0.00 N ATOM 969 CA LYS A 111 0.043 -7.054 3.813 1.00 0.00 C ATOM 970 C LYS A 111 -0.991 -5.980 3.493 1.00 0.00 C ATOM 971 O LYS A 111 -2.140 -6.286 3.171 1.00 0.00 O ATOM 972 CB LYS A 111 0.767 -7.481 2.535 1.00 0.00 C ATOM 973 CG LYS A 111 1.727 -8.643 2.737 1.00 0.00 C ATOM 974 CD LYS A 111 3.118 -8.157 3.111 1.00 0.00 C ATOM 975 CE LYS A 111 3.960 -9.276 3.702 1.00 0.00 C ATOM 976 NZ LYS A 111 4.089 -9.152 5.181 1.00 0.00 N ATOM 0 H LYS A 111 -1.143 -8.784 3.815 1.00 0.00 H new ATOM 0 HA LYS A 111 0.768 -6.636 4.511 1.00 0.00 H new ATOM 0 HB2 LYS A 111 0.027 -7.758 1.784 1.00 0.00 H new ATOM 0 HB3 LYS A 111 1.320 -6.629 2.139 1.00 0.00 H new ATOM 0 HG2 LYS A 111 1.347 -9.299 3.520 1.00 0.00 H new ATOM 0 HG3 LYS A 111 1.781 -9.235 1.824 1.00 0.00 H new ATOM 0 HD2 LYS A 111 3.614 -7.755 2.227 1.00 0.00 H new ATOM 0 HD3 LYS A 111 3.038 -7.342 3.830 1.00 0.00 H new ATOM 0 HE2 LYS A 111 3.510 -10.238 3.456 1.00 0.00 H new ATOM 0 HE3 LYS A 111 4.951 -9.263 3.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 111 4.670 -9.934 5.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 111 4.542 -8.245 5.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 111 3.145 -9.190 5.616 1.00 0.00 H new ATOM 990 N ARG A 112 -0.576 -4.721 3.583 1.00 0.00 N ATOM 991 CA ARG A 112 -1.467 -3.601 3.303 1.00 0.00 C ATOM 992 C ARG A 112 -0.728 -2.488 2.567 1.00 0.00 C ATOM 993 O ARG A 112 -0.875 -1.309 2.891 1.00 0.00 O ATOM 994 CB ARG A 112 -2.063 -3.061 4.606 1.00 0.00 C ATOM 995 CG ARG A 112 -2.549 -4.150 5.550 1.00 0.00 C ATOM 996 CD ARG A 112 -1.430 -4.649 6.449 1.00 0.00 C ATOM 997 NE ARG A 112 -1.656 -4.300 7.849 1.00 0.00 N ATOM 998 CZ ARG A 112 -2.486 -4.962 8.654 1.00 0.00 C ATOM 999 NH1 ARG A 112 -3.168 -6.006 8.201 1.00 0.00 N ATOM 1000 NH2 ARG A 112 -2.632 -4.578 9.915 1.00 0.00 N ATOM 0 H ARG A 112 0.371 -4.451 3.848 1.00 0.00 H new ATOM 0 HA ARG A 112 -2.273 -3.960 2.663 1.00 0.00 H new ATOM 0 HB2 ARG A 112 -1.312 -2.458 5.116 1.00 0.00 H new ATOM 0 HB3 ARG A 112 -2.896 -2.399 4.368 1.00 0.00 H new ATOM 0 HG2 ARG A 112 -3.364 -3.765 6.162 1.00 0.00 H new ATOM 0 HG3 ARG A 112 -2.950 -4.982 4.971 1.00 0.00 H new ATOM 0 HD2 ARG A 112 -1.345 -5.732 6.355 1.00 0.00 H new ATOM 0 HD3 ARG A 112 -0.482 -4.224 6.118 1.00 0.00 H new ATOM 0 HE ARG A 112 -1.149 -3.503 8.233 1.00 0.00 H new ATOM 0 HH11 ARG A 112 -3.058 -6.305 7.232 1.00 0.00 H new ATOM 0 HH12 ARG A 112 -3.802 -6.509 8.822 1.00 0.00 H new ATOM 0 HH21 ARG A 112 -2.109 -3.776 10.268 1.00 0.00 H new ATOM 0 HH22 ARG A 112 -3.267 -5.084 10.532 1.00 0.00 H new ATOM 1014 N SER A 113 0.069 -2.870 1.574 1.00 0.00 N ATOM 1015 CA SER A 113 0.830 -1.904 0.793 1.00 0.00 C ATOM 1016 C SER A 113 0.965 -2.360 -0.658 1.00 0.00 C ATOM 1017 O SER A 113 2.073 -2.487 -1.180 1.00 0.00 O ATOM 1018 CB SER A 113 2.216 -1.697 1.407 1.00 0.00 C ATOM 1019 OG SER A 113 2.118 -1.251 2.749 1.00 0.00 O ATOM 0 H SER A 113 0.204 -3.841 1.292 1.00 0.00 H new ATOM 0 HA SER A 113 0.290 -0.958 0.808 1.00 0.00 H new ATOM 0 HB2 SER A 113 2.776 -2.631 1.371 1.00 0.00 H new ATOM 0 HB3 SER A 113 2.773 -0.968 0.818 1.00 0.00 H new ATOM 0 HG SER A 113 3.017 -1.128 3.119 1.00 0.00 H new ATOM 1025 N CYS A 114 -0.170 -2.605 -1.304 1.00 0.00 N ATOM 1026 CA CYS A 114 -0.178 -3.047 -2.695 1.00 0.00 C ATOM 1027 C CYS A 114 0.542 -4.383 -2.844 1.00 0.00 C ATOM 1028 O CYS A 114 1.275 -4.808 -1.950 1.00 0.00 O ATOM 1029 CB CYS A 114 0.484 -1.993 -3.586 1.00 0.00 C ATOM 1030 SG CYS A 114 -0.354 -1.725 -5.164 1.00 0.00 S ATOM 0 H CYS A 114 -1.096 -2.505 -0.888 1.00 0.00 H new ATOM 0 HA CYS A 114 -1.214 -3.178 -3.006 1.00 0.00 H new ATOM 0 HB2 CYS A 114 0.524 -1.048 -3.044 1.00 0.00 H new ATOM 0 HB3 CYS A 114 1.514 -2.293 -3.781 1.00 0.00 H new ATOM 0 HG CYS A 114 0.161 -0.690 -5.759 1.00 0.00 H new ATOM 1035 N ARG A 115 0.330 -5.040 -3.979 1.00 0.00 N ATOM 1036 CA ARG A 115 0.961 -6.329 -4.244 1.00 0.00 C ATOM 1037 C ARG A 115 1.712 -6.308 -5.574 1.00 0.00 C ATOM 1038 O ARG A 115 1.935 -7.352 -6.187 1.00 0.00 O ATOM 1039 CB ARG A 115 -0.090 -7.440 -4.258 1.00 0.00 C ATOM 1040 CG ARG A 115 0.490 -8.830 -4.042 1.00 0.00 C ATOM 1041 CD ARG A 115 -0.078 -9.836 -5.034 1.00 0.00 C ATOM 1042 NE ARG A 115 0.511 -9.695 -6.366 1.00 0.00 N ATOM 1043 CZ ARG A 115 0.520 -10.665 -7.278 1.00 0.00 C ATOM 1044 NH1 ARG A 115 -0.031 -11.844 -7.012 1.00 0.00 N ATOM 1045 NH2 ARG A 115 1.079 -10.455 -8.464 1.00 0.00 N ATOM 0 H ARG A 115 -0.273 -4.703 -4.729 1.00 0.00 H new ATOM 0 HA ARG A 115 1.678 -6.524 -3.447 1.00 0.00 H new ATOM 0 HB2 ARG A 115 -0.829 -7.239 -3.482 1.00 0.00 H new ATOM 0 HB3 ARG A 115 -0.616 -7.419 -5.213 1.00 0.00 H new ATOM 0 HG2 ARG A 115 1.575 -8.792 -4.143 1.00 0.00 H new ATOM 0 HG3 ARG A 115 0.276 -9.160 -3.026 1.00 0.00 H new ATOM 0 HD2 ARG A 115 0.100 -10.846 -4.666 1.00 0.00 H new ATOM 0 HD3 ARG A 115 -1.158 -9.707 -5.101 1.00 0.00 H new ATOM 0 HE ARG A 115 0.939 -8.802 -6.610 1.00 0.00 H new ATOM 0 HH11 ARG A 115 -0.465 -12.011 -6.104 1.00 0.00 H new ATOM 0 HH12 ARG A 115 -0.020 -12.582 -7.716 1.00 0.00 H new ATOM 0 HH21 ARG A 115 1.501 -9.551 -8.676 1.00 0.00 H new ATOM 0 HH22 ARG A 115 1.086 -11.198 -9.163 1.00 0.00 H new ATOM 1059 N ARG A 116 2.102 -5.115 -6.013 1.00 0.00 N ATOM 1060 CA ARG A 116 2.830 -4.964 -7.267 1.00 0.00 C ATOM 1061 C ARG A 116 4.333 -5.050 -7.038 1.00 0.00 C ATOM 1062 O ARG A 116 4.978 -6.022 -7.433 1.00 0.00 O ATOM 1063 CB ARG A 116 2.477 -3.628 -7.928 1.00 0.00 C ATOM 1064 CG ARG A 116 3.189 -3.396 -9.250 1.00 0.00 C ATOM 1065 CD ARG A 116 2.532 -2.282 -10.047 1.00 0.00 C ATOM 1066 NE ARG A 116 2.974 -2.270 -11.440 1.00 0.00 N ATOM 1067 CZ ARG A 116 2.622 -3.188 -12.338 1.00 0.00 C ATOM 1068 NH1 ARG A 116 1.824 -4.192 -11.992 1.00 0.00 N ATOM 1069 NH2 ARG A 116 3.067 -3.102 -13.584 1.00 0.00 N ATOM 0 H ARG A 116 1.926 -4.240 -5.519 1.00 0.00 H new ATOM 0 HA ARG A 116 2.536 -5.778 -7.929 1.00 0.00 H new ATOM 0 HB2 ARG A 116 1.400 -3.587 -8.093 1.00 0.00 H new ATOM 0 HB3 ARG A 116 2.726 -2.817 -7.244 1.00 0.00 H new ATOM 0 HG2 ARG A 116 4.233 -3.144 -9.063 1.00 0.00 H new ATOM 0 HG3 ARG A 116 3.182 -4.316 -9.835 1.00 0.00 H new ATOM 0 HD2 ARG A 116 1.449 -2.401 -10.011 1.00 0.00 H new ATOM 0 HD3 ARG A 116 2.762 -1.322 -9.585 1.00 0.00 H new ATOM 0 HE ARG A 116 3.588 -1.514 -11.742 1.00 0.00 H new ATOM 0 HH11 ARG A 116 1.478 -4.262 -11.035 1.00 0.00 H new ATOM 0 HH12 ARG A 116 1.557 -4.893 -12.683 1.00 0.00 H new ATOM 0 HH21 ARG A 116 3.679 -2.332 -13.855 1.00 0.00 H new ATOM 0 HH22 ARG A 116 2.797 -3.805 -14.272 1.00 0.00 H new ATOM 1083 N ARG A 117 4.881 -4.028 -6.397 1.00 0.00 N ATOM 1084 CA ARG A 117 6.310 -3.980 -6.110 1.00 0.00 C ATOM 1085 C ARG A 117 6.603 -4.525 -4.715 1.00 0.00 C ATOM 1086 O ARG A 117 7.668 -5.091 -4.471 1.00 0.00 O ATOM 1087 CB ARG A 117 6.827 -2.543 -6.231 1.00 0.00 C ATOM 1088 CG ARG A 117 8.052 -2.411 -7.120 1.00 0.00 C ATOM 1089 CD ARG A 117 8.164 -1.013 -7.708 1.00 0.00 C ATOM 1090 NE ARG A 117 9.474 -0.775 -8.312 1.00 0.00 N ATOM 1091 CZ ARG A 117 9.822 -1.215 -9.518 1.00 0.00 C ATOM 1092 NH1 ARG A 117 8.966 -1.914 -10.253 1.00 0.00 N ATOM 1093 NH2 ARG A 117 11.033 -0.953 -9.994 1.00 0.00 N ATOM 0 H ARG A 117 4.357 -3.218 -6.064 1.00 0.00 H new ATOM 0 HA ARG A 117 6.824 -4.606 -6.839 1.00 0.00 H new ATOM 0 HB2 ARG A 117 6.031 -1.911 -6.626 1.00 0.00 H new ATOM 0 HB3 ARG A 117 7.068 -2.167 -5.237 1.00 0.00 H new ATOM 0 HG2 ARG A 117 8.948 -2.637 -6.543 1.00 0.00 H new ATOM 0 HG3 ARG A 117 7.999 -3.143 -7.926 1.00 0.00 H new ATOM 0 HD2 ARG A 117 7.387 -0.873 -8.460 1.00 0.00 H new ATOM 0 HD3 ARG A 117 7.986 -0.275 -6.925 1.00 0.00 H new ATOM 0 HE ARG A 117 10.160 -0.241 -7.778 1.00 0.00 H new ATOM 0 HH11 ARG A 117 8.033 -2.117 -9.894 1.00 0.00 H new ATOM 0 HH12 ARG A 117 9.241 -2.248 -11.177 1.00 0.00 H new ATOM 0 HH21 ARG A 117 11.695 -0.415 -9.435 1.00 0.00 H new ATOM 0 HH22 ARG A 117 11.301 -1.290 -10.919 1.00 0.00 H new ATOM 1107 N LEU A 118 5.651 -4.348 -3.804 1.00 0.00 N ATOM 1108 CA LEU A 118 5.807 -4.821 -2.434 1.00 0.00 C ATOM 1109 C LEU A 118 6.029 -6.331 -2.400 1.00 0.00 C ATOM 1110 O LEU A 118 6.891 -6.826 -1.673 1.00 0.00 O ATOM 1111 CB LEU A 118 4.576 -4.457 -1.603 1.00 0.00 C ATOM 1112 CG LEU A 118 4.865 -4.076 -0.149 1.00 0.00 C ATOM 1113 CD1 LEU A 118 5.542 -5.227 0.579 1.00 0.00 C ATOM 1114 CD2 LEU A 118 5.725 -2.823 -0.089 1.00 0.00 C ATOM 0 H LEU A 118 4.764 -3.880 -3.990 1.00 0.00 H new ATOM 0 HA LEU A 118 6.683 -4.333 -2.006 1.00 0.00 H new ATOM 0 HB2 LEU A 118 4.064 -3.625 -2.086 1.00 0.00 H new ATOM 0 HB3 LEU A 118 3.888 -5.302 -1.611 1.00 0.00 H new ATOM 0 HG LEU A 118 3.918 -3.866 0.349 1.00 0.00 H new ATOM 0 HD11 LEU A 118 5.740 -4.938 1.611 1.00 0.00 H new ATOM 0 HD12 LEU A 118 4.890 -6.100 0.565 1.00 0.00 H new ATOM 0 HD13 LEU A 118 6.482 -5.468 0.083 1.00 0.00 H new ATOM 0 HD21 LEU A 118 5.921 -2.566 0.952 1.00 0.00 H new ATOM 0 HD22 LEU A 118 6.669 -3.005 -0.602 1.00 0.00 H new ATOM 0 HD23 LEU A 118 5.202 -1.999 -0.574 1.00 0.00 H new ATOM 1126 N ALA A 119 5.246 -7.058 -3.191 1.00 0.00 N ATOM 1127 CA ALA A 119 5.359 -8.510 -3.251 1.00 0.00 C ATOM 1128 C ALA A 119 6.750 -8.934 -3.711 1.00 0.00 C ATOM 1129 O ALA A 119 7.060 -8.902 -4.901 1.00 0.00 O ATOM 1130 CB ALA A 119 4.298 -9.082 -4.179 1.00 0.00 C ATOM 0 H ALA A 119 4.527 -6.665 -3.799 1.00 0.00 H new ATOM 0 HA ALA A 119 5.201 -8.905 -2.247 1.00 0.00 H new ATOM 0 HB1 ALA A 119 4.393 -10.167 -4.215 1.00 0.00 H new ATOM 0 HB2 ALA A 119 3.308 -8.817 -3.807 1.00 0.00 H new ATOM 0 HB3 ALA A 119 4.431 -8.673 -5.180 1.00 0.00 H new