USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 303 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 29 MET CE :methyl -114:sc= 0 (180deg=0) USER MOD Set 1.2: A 34 HIS : no HD1:sc= -1.16 X(o=-1.2,f=-1) USER MOD Set 2.1: A 5 ASN : amide:sc= -0.302 K(o=-1.4,f=-6!) USER MOD Set 2.2: A 32 LYS NZ :NH3+ -143:sc= -1.13 (180deg=-3.26!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0.465 K(o=0.46,f=-5.1!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -179:sc= -0.798 (180deg=-0.824) USER MOD Single : A 30 ASN : amide:sc= -0.114 X(o=-0.11,f=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 LYS NZ :NH3+ -120:sc= 0 (180deg=-0.168) USER MOD ----------------------------------------------------------------- ATOM 10 N VAL A 2 4.565 -7.315 2.062 1.00 0.00 N ATOM 11 CA VAL A 2 3.840 -7.888 0.926 1.00 0.00 C ATOM 12 C VAL A 2 3.923 -6.869 -0.190 1.00 0.00 C ATOM 13 O VAL A 2 3.288 -5.835 -0.065 1.00 0.00 O ATOM 14 CB VAL A 2 2.374 -8.198 1.343 1.00 0.00 C ATOM 15 CG1 VAL A 2 1.515 -8.611 0.115 1.00 0.00 C ATOM 16 CG2 VAL A 2 2.356 -9.323 2.417 1.00 0.00 C ATOM 0 HA VAL A 2 4.269 -8.833 0.591 1.00 0.00 H new ATOM 0 HB VAL A 2 1.940 -7.292 1.765 1.00 0.00 H new ATOM 0 HG11 VAL A 2 0.496 -8.821 0.438 1.00 0.00 H new ATOM 0 HG12 VAL A 2 1.505 -7.799 -0.612 1.00 0.00 H new ATOM 0 HG13 VAL A 2 1.941 -9.503 -0.344 1.00 0.00 H new ATOM 0 HG21 VAL A 2 1.326 -9.535 2.705 1.00 0.00 H new ATOM 0 HG22 VAL A 2 2.811 -10.225 2.007 1.00 0.00 H new ATOM 0 HG23 VAL A 2 2.918 -8.999 3.293 1.00 0.00 H new ATOM 26 N ILE A 3 4.705 -7.128 -1.266 1.00 0.00 N ATOM 27 CA ILE A 3 4.870 -6.133 -2.323 1.00 0.00 C ATOM 28 C ILE A 3 3.787 -6.405 -3.343 1.00 0.00 C ATOM 29 O ILE A 3 3.447 -7.566 -3.503 1.00 0.00 O ATOM 30 CB ILE A 3 6.287 -6.210 -2.974 1.00 0.00 C ATOM 31 CG1 ILE A 3 7.422 -5.789 -1.991 1.00 0.00 C ATOM 32 CG2 ILE A 3 6.364 -5.305 -4.239 1.00 0.00 C ATOM 33 CD1 ILE A 3 7.573 -6.661 -0.716 1.00 0.00 C ATOM 0 H ILE A 3 5.215 -7.999 -1.413 1.00 0.00 H new ATOM 0 HA ILE A 3 4.783 -5.126 -1.916 1.00 0.00 H new ATOM 0 HB ILE A 3 6.438 -7.254 -3.247 1.00 0.00 H new ATOM 0 HG12 ILE A 3 8.368 -5.804 -2.532 1.00 0.00 H new ATOM 0 HG13 ILE A 3 7.246 -4.758 -1.684 1.00 0.00 H new ATOM 0 HG21 ILE A 3 7.360 -5.374 -4.676 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.624 -5.635 -4.968 1.00 0.00 H new ATOM 0 HG23 ILE A 3 6.162 -4.271 -3.960 1.00 0.00 H new ATOM 0 HD11 ILE A 3 8.391 -6.277 -0.107 1.00 0.00 H new ATOM 0 HD12 ILE A 3 6.647 -6.629 -0.142 1.00 0.00 H new ATOM 0 HD13 ILE A 3 7.787 -7.691 -1.003 1.00 0.00 H new ATOM 45 N ILE A 4 3.255 -5.373 -4.040 1.00 0.00 N ATOM 46 CA ILE A 4 2.302 -5.597 -5.125 1.00 0.00 C ATOM 47 C ILE A 4 2.718 -4.738 -6.298 1.00 0.00 C ATOM 48 O ILE A 4 3.204 -3.639 -6.068 1.00 0.00 O ATOM 49 CB ILE A 4 0.827 -5.347 -4.695 1.00 0.00 C ATOM 50 CG1 ILE A 4 0.575 -3.851 -4.338 1.00 0.00 C ATOM 51 CG2 ILE A 4 0.465 -6.284 -3.512 1.00 0.00 C ATOM 52 CD1 ILE A 4 -0.897 -3.543 -3.949 1.00 0.00 C ATOM 0 H ILE A 4 3.474 -4.392 -3.865 1.00 0.00 H new ATOM 0 HA ILE A 4 2.326 -6.648 -5.414 1.00 0.00 H new ATOM 0 HB ILE A 4 0.176 -5.577 -5.538 1.00 0.00 H new ATOM 0 HG12 ILE A 4 1.227 -3.569 -3.511 1.00 0.00 H new ATOM 0 HG13 ILE A 4 0.854 -3.231 -5.190 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -0.568 -6.108 -3.212 1.00 0.00 H new ATOM 0 HG22 ILE A 4 0.581 -7.323 -3.822 1.00 0.00 H new ATOM 0 HG23 ILE A 4 1.127 -6.080 -2.671 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -0.997 -2.483 -3.714 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -1.554 -3.793 -4.782 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -1.175 -4.136 -3.078 1.00 0.00 H new ATOM 64 N ASN A 5 2.554 -5.238 -7.549 1.00 0.00 N ATOM 65 CA ASN A 5 3.084 -4.532 -8.715 1.00 0.00 C ATOM 66 C ASN A 5 1.951 -3.797 -9.388 1.00 0.00 C ATOM 67 O ASN A 5 1.523 -4.224 -10.449 1.00 0.00 O ATOM 68 CB ASN A 5 3.757 -5.585 -9.645 1.00 0.00 C ATOM 69 CG ASN A 5 4.828 -6.370 -8.920 1.00 0.00 C ATOM 70 OD1 ASN A 5 5.136 -6.065 -7.778 1.00 0.00 O ATOM 71 ND2 ASN A 5 5.419 -7.400 -9.564 1.00 0.00 N ATOM 0 H ASN A 5 2.068 -6.109 -7.761 1.00 0.00 H new ATOM 0 HA ASN A 5 3.836 -3.791 -8.444 1.00 0.00 H new ATOM 0 HB2 ASN A 5 3.000 -6.270 -10.027 1.00 0.00 H new ATOM 0 HB3 ASN A 5 4.195 -5.082 -10.507 1.00 0.00 H new ATOM 0 HD21 ASN A 5 6.143 -7.946 -9.097 1.00 0.00 H new ATOM 0 HD22 ASN A 5 5.141 -7.632 -10.518 1.00 0.00 H new ATOM 78 N VAL A 6 1.454 -2.692 -8.781 1.00 0.00 N ATOM 79 CA VAL A 6 0.310 -1.967 -9.346 1.00 0.00 C ATOM 80 C VAL A 6 0.697 -0.520 -9.562 1.00 0.00 C ATOM 81 O VAL A 6 1.355 0.020 -8.688 1.00 0.00 O ATOM 82 CB VAL A 6 -0.894 -2.086 -8.367 1.00 0.00 C ATOM 83 CG1 VAL A 6 -2.146 -1.347 -8.917 1.00 0.00 C ATOM 84 CG2 VAL A 6 -1.224 -3.581 -8.097 1.00 0.00 C ATOM 0 H VAL A 6 1.825 -2.296 -7.917 1.00 0.00 H new ATOM 0 HA VAL A 6 0.021 -2.392 -10.307 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.611 -1.610 -7.428 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -2.969 -1.449 -8.210 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -1.914 -0.291 -9.054 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -2.434 -1.782 -9.874 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -2.068 -3.649 -7.411 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.479 -4.073 -9.036 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -0.356 -4.071 -7.655 1.00 0.00 H new ATOM 94 N LYS A 7 0.315 0.136 -10.689 1.00 0.00 N ATOM 95 CA LYS A 7 0.680 1.539 -10.863 1.00 0.00 C ATOM 96 C LYS A 7 -0.063 2.338 -9.812 1.00 0.00 C ATOM 97 O LYS A 7 -1.226 2.619 -10.055 1.00 0.00 O ATOM 98 CB LYS A 7 0.341 2.144 -12.257 1.00 0.00 C ATOM 99 CG LYS A 7 1.262 1.625 -13.396 1.00 0.00 C ATOM 100 CD LYS A 7 1.300 2.606 -14.605 1.00 0.00 C ATOM 101 CE LYS A 7 2.226 3.834 -14.356 1.00 0.00 C ATOM 102 NZ LYS A 7 2.189 4.789 -15.482 1.00 0.00 N ATOM 0 H LYS A 7 -0.222 -0.275 -11.452 1.00 0.00 H new ATOM 0 HA LYS A 7 1.765 1.590 -10.770 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.695 1.912 -12.503 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.420 3.230 -12.202 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.272 1.485 -13.011 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.910 0.649 -13.731 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.643 2.071 -15.491 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.289 2.955 -14.816 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.919 4.340 -13.441 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.250 3.492 -14.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.818 5.591 -15.277 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.506 4.314 -16.351 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.217 5.135 -15.612 1.00 0.00 H new ATOM 116 N CYS A 8 0.561 2.742 -8.679 1.00 0.00 N ATOM 117 CA CYS A 8 -0.124 3.670 -7.781 1.00 0.00 C ATOM 118 C CYS A 8 0.149 5.039 -8.323 1.00 0.00 C ATOM 119 O CYS A 8 1.126 5.196 -9.042 1.00 0.00 O ATOM 120 CB CYS A 8 0.373 3.736 -6.312 1.00 0.00 C ATOM 121 SG CYS A 8 1.881 4.736 -5.996 1.00 0.00 S ATOM 0 H CYS A 8 1.493 2.450 -8.384 1.00 0.00 H new ATOM 0 HA CYS A 8 -1.158 3.327 -7.749 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.434 4.134 -5.697 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.562 2.718 -5.971 1.00 0.00 H new ATOM 126 N LYS A 9 -0.676 6.026 -7.914 1.00 0.00 N ATOM 127 CA LYS A 9 -0.280 7.422 -8.016 1.00 0.00 C ATOM 128 C LYS A 9 -0.194 8.010 -6.624 1.00 0.00 C ATOM 129 O LYS A 9 0.739 8.765 -6.377 1.00 0.00 O ATOM 130 CB LYS A 9 -1.275 8.108 -8.988 1.00 0.00 C ATOM 131 CG LYS A 9 -0.767 9.432 -9.639 1.00 0.00 C ATOM 132 CD LYS A 9 -0.851 10.664 -8.700 1.00 0.00 C ATOM 133 CE LYS A 9 -0.418 11.986 -9.393 1.00 0.00 C ATOM 134 NZ LYS A 9 1.025 12.030 -9.706 1.00 0.00 N ATOM 0 H LYS A 9 -1.603 5.873 -7.518 1.00 0.00 H new ATOM 0 HA LYS A 9 0.714 7.571 -8.437 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.525 7.405 -9.782 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -2.198 8.319 -8.448 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.268 9.297 -9.954 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -1.351 9.631 -10.538 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.874 10.768 -8.337 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -0.219 10.493 -7.828 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.988 12.110 -10.314 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -0.670 12.827 -8.747 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.253 12.934 -10.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 1.574 11.941 -8.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 1.266 11.246 -10.345 1.00 0.00 H new ATOM 148 N ILE A 10 -1.142 7.685 -5.689 1.00 0.00 N ATOM 149 CA ILE A 10 -1.123 8.232 -4.331 1.00 0.00 C ATOM 150 C ILE A 10 -1.063 7.165 -3.223 1.00 0.00 C ATOM 151 O ILE A 10 -1.652 6.083 -3.265 1.00 0.00 O ATOM 152 CB ILE A 10 -2.298 9.256 -4.147 1.00 0.00 C ATOM 153 CG1 ILE A 10 -3.638 8.697 -4.715 1.00 0.00 C ATOM 154 CG2 ILE A 10 -1.947 10.629 -4.816 1.00 0.00 C ATOM 155 CD1 ILE A 10 -4.918 9.421 -4.215 1.00 0.00 C ATOM 0 H ILE A 10 -1.918 7.048 -5.870 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.183 8.771 -4.213 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.431 9.415 -3.077 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.607 8.757 -5.803 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.712 7.641 -4.456 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.775 11.324 -4.677 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.048 11.039 -4.356 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.773 10.481 -5.882 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.797 8.960 -4.666 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.982 9.339 -3.130 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.875 10.473 -4.498 1.00 0.00 H new ATOM 167 N SER A 11 -0.301 7.490 -2.157 1.00 0.00 N ATOM 168 CA SER A 11 -0.131 6.551 -1.051 1.00 0.00 C ATOM 169 C SER A 11 -1.473 6.289 -0.425 1.00 0.00 C ATOM 170 O SER A 11 -1.671 5.170 0.020 1.00 0.00 O ATOM 171 CB SER A 11 0.864 7.073 0.017 1.00 0.00 C ATOM 172 OG SER A 11 2.117 7.324 -0.640 1.00 0.00 O ATOM 0 H SER A 11 0.192 8.376 -2.048 1.00 0.00 H new ATOM 0 HA SER A 11 0.290 5.628 -1.450 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.485 7.984 0.480 1.00 0.00 H new ATOM 0 HB3 SER A 11 0.990 6.340 0.814 1.00 0.00 H new ATOM 0 HG SER A 11 2.767 7.658 0.013 1.00 0.00 H new ATOM 178 N ARG A 12 -2.419 7.253 -0.382 1.00 0.00 N ATOM 179 CA ARG A 12 -3.732 6.937 0.182 1.00 0.00 C ATOM 180 C ARG A 12 -4.434 5.870 -0.636 1.00 0.00 C ATOM 181 O ARG A 12 -5.080 5.028 -0.033 1.00 0.00 O ATOM 182 CB ARG A 12 -4.619 8.216 0.267 1.00 0.00 C ATOM 183 CG ARG A 12 -6.026 7.991 0.899 1.00 0.00 C ATOM 184 CD ARG A 12 -5.987 7.699 2.428 1.00 0.00 C ATOM 185 NE ARG A 12 -7.289 7.290 2.954 1.00 0.00 N ATOM 186 CZ ARG A 12 -7.517 7.062 4.226 1.00 0.00 C ATOM 187 NH1 ARG A 12 -6.624 7.189 5.178 1.00 0.00 N ATOM 188 NH2 ARG A 12 -8.732 6.679 4.522 1.00 0.00 N ATOM 0 H ARG A 12 -2.301 8.210 -0.716 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.576 6.552 1.190 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.090 8.970 0.850 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.747 8.620 -0.737 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.639 8.875 0.723 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -6.513 7.158 0.392 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.256 6.915 2.626 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.649 8.591 2.956 1.00 0.00 H new ATOM 0 HE ARG A 12 -8.061 7.176 2.297 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.674 7.484 4.951 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.879 6.993 6.146 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -9.428 6.576 3.784 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -8.983 6.483 5.491 1.00 0.00 H new ATOM 202 N GLN A 13 -4.346 5.858 -1.987 1.00 0.00 N ATOM 203 CA GLN A 13 -5.123 4.879 -2.755 1.00 0.00 C ATOM 204 C GLN A 13 -4.589 3.479 -2.570 1.00 0.00 C ATOM 205 O GLN A 13 -5.399 2.575 -2.704 1.00 0.00 O ATOM 206 CB GLN A 13 -5.321 5.133 -4.280 1.00 0.00 C ATOM 207 CG GLN A 13 -4.118 4.677 -5.157 1.00 0.00 C ATOM 208 CD GLN A 13 -4.288 5.099 -6.596 1.00 0.00 C ATOM 209 OE1 GLN A 13 -3.573 5.988 -7.033 1.00 0.00 O ATOM 210 NE2 GLN A 13 -5.219 4.485 -7.356 1.00 0.00 N ATOM 0 H GLN A 13 -3.768 6.490 -2.541 1.00 0.00 H new ATOM 0 HA GLN A 13 -6.114 5.006 -2.319 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -6.218 4.611 -4.612 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -5.493 6.197 -4.442 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.196 5.101 -4.759 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -4.019 3.593 -5.104 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -5.798 3.746 -6.956 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.344 4.759 -8.330 1.00 0.00 H new ATOM 219 N CYS A 14 -3.281 3.263 -2.283 1.00 0.00 N ATOM 220 CA CYS A 14 -2.884 1.904 -1.859 1.00 0.00 C ATOM 221 C CYS A 14 -3.126 1.643 -0.381 1.00 0.00 C ATOM 222 O CYS A 14 -3.175 0.487 0.014 1.00 0.00 O ATOM 223 CB CYS A 14 -1.403 1.567 -2.117 1.00 0.00 C ATOM 224 SG CYS A 14 -1.014 1.497 -3.881 1.00 0.00 S ATOM 0 H CYS A 14 -2.535 3.957 -2.332 1.00 0.00 H new ATOM 0 HA CYS A 14 -3.521 1.272 -2.478 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.773 2.316 -1.638 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.165 0.608 -1.656 1.00 0.00 H new ATOM 229 N LEU A 15 -3.259 2.680 0.480 1.00 0.00 N ATOM 230 CA LEU A 15 -3.477 2.457 1.902 1.00 0.00 C ATOM 231 C LEU A 15 -4.847 1.842 2.094 1.00 0.00 C ATOM 232 O LEU A 15 -4.946 0.952 2.922 1.00 0.00 O ATOM 233 CB LEU A 15 -3.292 3.796 2.672 1.00 0.00 C ATOM 234 CG LEU A 15 -3.617 3.759 4.189 1.00 0.00 C ATOM 235 CD1 LEU A 15 -2.866 2.629 4.949 1.00 0.00 C ATOM 236 CD2 LEU A 15 -3.259 5.125 4.838 1.00 0.00 C ATOM 0 H LEU A 15 -3.218 3.661 0.205 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.746 1.759 2.310 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.259 4.123 2.550 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.923 4.552 2.204 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.685 3.555 4.271 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.137 2.658 6.004 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.143 1.662 4.530 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -1.791 2.774 4.847 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -3.489 5.093 5.903 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.196 5.325 4.702 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.840 5.916 4.365 1.00 0.00 H new ATOM 248 N GLU A 16 -5.920 2.248 1.370 1.00 0.00 N ATOM 249 CA GLU A 16 -7.217 1.597 1.597 1.00 0.00 C ATOM 250 C GLU A 16 -7.121 0.082 1.468 1.00 0.00 C ATOM 251 O GLU A 16 -7.406 -0.568 2.461 1.00 0.00 O ATOM 252 CB GLU A 16 -8.433 2.125 0.776 1.00 0.00 C ATOM 253 CG GLU A 16 -8.925 3.538 1.202 1.00 0.00 C ATOM 254 CD GLU A 16 -7.904 4.601 0.897 1.00 0.00 C ATOM 255 OE1 GLU A 16 -7.823 5.030 -0.285 1.00 0.00 O ATOM 256 OE2 GLU A 16 -7.178 5.015 1.839 1.00 0.00 O ATOM 0 H GLU A 16 -5.911 2.983 0.663 1.00 0.00 H new ATOM 0 HA GLU A 16 -7.440 1.882 2.625 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -8.161 2.150 -0.279 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -9.258 1.420 0.876 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -9.856 3.770 0.685 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -9.144 3.540 2.270 1.00 0.00 H new ATOM 263 N PRO A 17 -6.748 -0.583 0.346 1.00 0.00 N ATOM 264 CA PRO A 17 -6.746 -2.042 0.342 1.00 0.00 C ATOM 265 C PRO A 17 -5.689 -2.611 1.260 1.00 0.00 C ATOM 266 O PRO A 17 -5.869 -3.730 1.713 1.00 0.00 O ATOM 267 CB PRO A 17 -6.465 -2.333 -1.153 1.00 0.00 C ATOM 268 CG PRO A 17 -5.663 -1.095 -1.619 1.00 0.00 C ATOM 269 CD PRO A 17 -6.368 0.077 -0.892 1.00 0.00 C ATOM 0 HA PRO A 17 -7.665 -2.497 0.713 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -5.894 -3.253 -1.282 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.389 -2.449 -1.720 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -4.612 -1.168 -1.340 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.698 -0.977 -2.702 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.703 0.924 -0.725 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -7.229 0.452 -1.445 1.00 0.00 H new ATOM 277 N CYS A 18 -4.589 -1.894 1.587 1.00 0.00 N ATOM 278 CA CYS A 18 -3.671 -2.454 2.573 1.00 0.00 C ATOM 279 C CYS A 18 -4.464 -2.660 3.859 1.00 0.00 C ATOM 280 O CYS A 18 -4.335 -3.678 4.528 1.00 0.00 O ATOM 281 CB CYS A 18 -2.417 -1.565 2.814 1.00 0.00 C ATOM 282 SG CYS A 18 -1.357 -1.192 1.369 1.00 0.00 S ATOM 0 H CYS A 18 -4.335 -0.983 1.204 1.00 0.00 H new ATOM 0 HA CYS A 18 -3.275 -3.399 2.201 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -2.752 -0.619 3.239 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.799 -2.052 3.568 1.00 0.00 H new ATOM 287 N LYS A 19 -5.331 -1.697 4.251 1.00 0.00 N ATOM 288 CA LYS A 19 -6.135 -1.886 5.457 1.00 0.00 C ATOM 289 C LYS A 19 -7.054 -3.078 5.296 1.00 0.00 C ATOM 290 O LYS A 19 -7.097 -3.894 6.205 1.00 0.00 O ATOM 291 CB LYS A 19 -7.009 -0.652 5.821 1.00 0.00 C ATOM 292 CG LYS A 19 -6.172 0.546 6.351 1.00 0.00 C ATOM 293 CD LYS A 19 -7.074 1.792 6.577 1.00 0.00 C ATOM 294 CE LYS A 19 -6.332 2.973 7.263 1.00 0.00 C ATOM 295 NZ LYS A 19 -5.991 2.703 8.675 1.00 0.00 N ATOM 0 H LYS A 19 -5.482 -0.815 3.762 1.00 0.00 H new ATOM 0 HA LYS A 19 -5.419 -2.042 6.264 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.568 -0.337 4.940 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.740 -0.941 6.576 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -5.685 0.270 7.286 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.382 0.787 5.639 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.466 2.127 5.617 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.930 1.506 7.188 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.418 3.190 6.710 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -6.956 3.865 7.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.499 3.526 9.077 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.862 2.523 9.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -5.372 1.869 8.729 1.00 0.00 H new ATOM 309 N LYS A 20 -7.814 -3.198 4.179 1.00 0.00 N ATOM 310 CA LYS A 20 -8.839 -4.245 4.115 1.00 0.00 C ATOM 311 C LYS A 20 -8.239 -5.610 4.374 1.00 0.00 C ATOM 312 O LYS A 20 -8.887 -6.417 5.022 1.00 0.00 O ATOM 313 CB LYS A 20 -9.704 -4.250 2.815 1.00 0.00 C ATOM 314 CG LYS A 20 -9.083 -5.046 1.633 1.00 0.00 C ATOM 315 CD LYS A 20 -9.814 -4.823 0.276 1.00 0.00 C ATOM 316 CE LYS A 20 -11.315 -5.219 0.263 1.00 0.00 C ATOM 317 NZ LYS A 20 -11.513 -6.651 0.571 1.00 0.00 N ATOM 0 H LYS A 20 -7.737 -2.608 3.351 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.539 -3.998 4.913 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -10.683 -4.671 3.046 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -9.867 -3.220 2.498 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -8.037 -4.760 1.523 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -9.099 -6.109 1.874 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -9.730 -3.771 0.004 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -9.297 -5.394 -0.495 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -11.856 -4.614 0.990 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -11.740 -4.997 -0.716 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -12.529 -6.873 0.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -11.019 -7.230 -0.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -11.131 -6.859 1.516 1.00 0.00 H new ATOM 331 N ALA A 21 -7.008 -5.891 3.885 1.00 0.00 N ATOM 332 CA ALA A 21 -6.413 -7.204 4.132 1.00 0.00 C ATOM 333 C ALA A 21 -6.076 -7.337 5.603 1.00 0.00 C ATOM 334 O ALA A 21 -6.540 -8.271 6.237 1.00 0.00 O ATOM 335 CB ALA A 21 -5.145 -7.431 3.264 1.00 0.00 C ATOM 0 H ALA A 21 -6.435 -5.247 3.339 1.00 0.00 H new ATOM 0 HA ALA A 21 -7.139 -7.967 3.852 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.731 -8.417 3.475 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.410 -7.367 2.209 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.402 -6.668 3.498 1.00 0.00 H new ATOM 341 N GLY A 22 -5.269 -6.398 6.151 1.00 0.00 N ATOM 342 CA GLY A 22 -4.898 -6.439 7.571 1.00 0.00 C ATOM 343 C GLY A 22 -3.514 -5.865 7.807 1.00 0.00 C ATOM 344 O GLY A 22 -2.666 -6.513 8.411 1.00 0.00 O ATOM 0 H GLY A 22 -4.871 -5.615 5.633 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -5.629 -5.878 8.154 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -4.930 -7.469 7.926 1.00 0.00 H new ATOM 348 N MET A 23 -3.277 -4.628 7.310 1.00 0.00 N ATOM 349 CA MET A 23 -1.929 -4.076 7.299 1.00 0.00 C ATOM 350 C MET A 23 -1.887 -2.926 8.259 1.00 0.00 C ATOM 351 O MET A 23 -2.791 -2.107 8.216 1.00 0.00 O ATOM 352 CB MET A 23 -1.569 -3.638 5.864 1.00 0.00 C ATOM 353 CG MET A 23 -1.751 -4.824 4.874 1.00 0.00 C ATOM 354 SD MET A 23 -0.211 -5.740 4.567 1.00 0.00 S ATOM 355 CE MET A 23 -0.888 -7.052 3.506 1.00 0.00 C ATOM 0 H MET A 23 -3.994 -4.015 6.922 1.00 0.00 H new ATOM 0 HA MET A 23 -1.195 -4.819 7.611 1.00 0.00 H new ATOM 0 HB2 MET A 23 -2.202 -2.803 5.562 1.00 0.00 H new ATOM 0 HB3 MET A 23 -0.538 -3.284 5.832 1.00 0.00 H new ATOM 0 HG2 MET A 23 -2.501 -5.509 5.270 1.00 0.00 H new ATOM 0 HG3 MET A 23 -2.135 -4.444 3.928 1.00 0.00 H new ATOM 0 HE1 MET A 23 -0.087 -7.728 3.207 1.00 0.00 H new ATOM 0 HE2 MET A 23 -1.647 -7.609 4.056 1.00 0.00 H new ATOM 0 HE3 MET A 23 -1.337 -6.607 2.618 1.00 0.00 H new ATOM 365 N ARG A 24 -0.853 -2.857 9.122 1.00 0.00 N ATOM 366 CA ARG A 24 -0.807 -1.777 10.083 1.00 0.00 C ATOM 367 C ARG A 24 -0.226 -0.575 9.375 1.00 0.00 C ATOM 368 O ARG A 24 -0.508 0.509 9.864 1.00 0.00 O ATOM 369 CB ARG A 24 0.024 -2.201 11.321 1.00 0.00 C ATOM 370 CG ARG A 24 -0.169 -1.311 12.583 1.00 0.00 C ATOM 371 CD ARG A 24 -1.501 -1.636 13.308 1.00 0.00 C ATOM 372 NE ARG A 24 -1.583 -1.060 14.649 1.00 0.00 N ATOM 373 CZ ARG A 24 -2.019 0.150 14.900 1.00 0.00 C ATOM 374 NH1 ARG A 24 -2.360 1.036 13.997 1.00 0.00 N ATOM 375 NH2 ARG A 24 -2.108 0.445 16.170 1.00 0.00 N ATOM 0 H ARG A 24 -0.075 -3.516 9.162 1.00 0.00 H new ATOM 0 HA ARG A 24 -1.800 -1.526 10.456 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -0.234 -3.229 11.577 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.080 -2.195 11.050 1.00 0.00 H new ATOM 0 HG2 ARG A 24 0.666 -1.462 13.268 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -0.158 -0.260 12.294 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -2.333 -1.265 12.709 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -1.615 -2.718 13.377 1.00 0.00 H new ATOM 0 HE ARG A 24 -1.283 -1.634 15.437 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -2.296 0.805 13.006 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -2.690 1.957 14.285 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -1.847 -0.246 16.874 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -2.438 1.366 16.458 1.00 0.00 H new ATOM 389 N PHE A 25 0.550 -0.720 8.257 1.00 0.00 N ATOM 390 CA PHE A 25 1.070 0.481 7.596 1.00 0.00 C ATOM 391 C PHE A 25 0.940 0.384 6.095 1.00 0.00 C ATOM 392 O PHE A 25 0.658 -0.696 5.600 1.00 0.00 O ATOM 393 CB PHE A 25 2.546 0.747 7.995 1.00 0.00 C ATOM 394 CG PHE A 25 2.761 0.390 9.472 1.00 0.00 C ATOM 395 CD1 PHE A 25 2.236 1.215 10.472 1.00 0.00 C ATOM 396 CD2 PHE A 25 3.471 -0.761 9.836 1.00 0.00 C ATOM 397 CE1 PHE A 25 2.384 0.867 11.819 1.00 0.00 C ATOM 398 CE2 PHE A 25 3.662 -1.082 11.182 1.00 0.00 C ATOM 399 CZ PHE A 25 3.111 -0.269 12.176 1.00 0.00 C ATOM 0 H PHE A 25 0.808 -1.609 7.828 1.00 0.00 H new ATOM 0 HA PHE A 25 0.466 1.323 7.935 1.00 0.00 H new ATOM 0 HB2 PHE A 25 3.213 0.156 7.368 1.00 0.00 H new ATOM 0 HB3 PHE A 25 2.794 1.795 7.825 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.715 2.122 10.204 1.00 0.00 H new ATOM 0 HD2 PHE A 25 3.874 -1.406 9.069 1.00 0.00 H new ATOM 0 HE1 PHE A 25 1.934 1.480 12.586 1.00 0.00 H new ATOM 0 HE2 PHE A 25 4.234 -1.957 11.454 1.00 0.00 H new ATOM 0 HZ PHE A 25 3.248 -0.519 13.218 1.00 0.00 H new ATOM 409 N GLY A 26 1.150 1.510 5.366 1.00 0.00 N ATOM 410 CA GLY A 26 1.050 1.491 3.909 1.00 0.00 C ATOM 411 C GLY A 26 2.011 2.486 3.301 1.00 0.00 C ATOM 412 O GLY A 26 1.976 3.633 3.719 1.00 0.00 O ATOM 0 H GLY A 26 1.384 2.419 5.766 1.00 0.00 H new ATOM 0 HA2 GLY A 26 1.269 0.490 3.536 1.00 0.00 H new ATOM 0 HA3 GLY A 26 0.030 1.728 3.605 1.00 0.00 H new ATOM 416 N LYS A 27 2.864 2.071 2.331 1.00 0.00 N ATOM 417 CA LYS A 27 3.846 2.979 1.735 1.00 0.00 C ATOM 418 C LYS A 27 3.741 2.796 0.236 1.00 0.00 C ATOM 419 O LYS A 27 3.872 1.651 -0.166 1.00 0.00 O ATOM 420 CB LYS A 27 5.242 2.546 2.280 1.00 0.00 C ATOM 421 CG LYS A 27 6.459 3.319 1.692 1.00 0.00 C ATOM 422 CD LYS A 27 6.946 4.517 2.557 1.00 0.00 C ATOM 423 CE LYS A 27 5.882 5.628 2.743 1.00 0.00 C ATOM 424 NZ LYS A 27 5.317 6.023 1.437 1.00 0.00 N ATOM 0 H LYS A 27 2.884 1.123 1.956 1.00 0.00 H new ATOM 0 HA LYS A 27 3.686 4.030 1.976 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.244 2.669 3.363 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.377 1.483 2.080 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.287 2.622 1.562 1.00 0.00 H new ATOM 0 HG3 LYS A 27 6.194 3.688 0.701 1.00 0.00 H new ATOM 0 HD2 LYS A 27 7.246 4.147 3.537 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.833 4.950 2.094 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.087 5.273 3.398 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.332 6.494 3.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.618 6.780 1.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.080 6.365 0.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 4.855 5.202 0.996 1.00 0.00 H new ATOM 438 N CYS A 28 3.517 3.852 -0.595 1.00 0.00 N ATOM 439 CA CYS A 28 3.654 3.705 -2.046 1.00 0.00 C ATOM 440 C CYS A 28 4.898 4.471 -2.417 1.00 0.00 C ATOM 441 O CYS A 28 5.083 5.544 -1.864 1.00 0.00 O ATOM 442 CB CYS A 28 2.538 4.234 -2.994 1.00 0.00 C ATOM 443 SG CYS A 28 2.966 3.633 -4.682 1.00 0.00 S ATOM 0 H CYS A 28 3.248 4.785 -0.282 1.00 0.00 H new ATOM 0 HA CYS A 28 3.637 2.626 -2.200 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.559 3.865 -2.686 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.491 5.323 -2.969 1.00 0.00 H new ATOM 448 N MET A 29 5.719 3.944 -3.352 1.00 0.00 N ATOM 449 CA MET A 29 6.838 4.703 -3.882 1.00 0.00 C ATOM 450 C MET A 29 6.497 4.905 -5.341 1.00 0.00 C ATOM 451 O MET A 29 6.239 3.899 -5.985 1.00 0.00 O ATOM 452 CB MET A 29 8.142 3.902 -3.676 1.00 0.00 C ATOM 453 CG MET A 29 8.392 3.645 -2.166 1.00 0.00 C ATOM 454 SD MET A 29 10.079 3.005 -1.892 1.00 0.00 S ATOM 455 CE MET A 29 9.941 1.293 -2.489 1.00 0.00 C ATOM 0 H MET A 29 5.618 3.007 -3.742 1.00 0.00 H new ATOM 0 HA MET A 29 6.998 5.662 -3.389 1.00 0.00 H new ATOM 0 HB2 MET A 29 8.079 2.952 -4.207 1.00 0.00 H new ATOM 0 HB3 MET A 29 8.983 4.450 -4.101 1.00 0.00 H new ATOM 0 HG2 MET A 29 8.253 4.570 -1.607 1.00 0.00 H new ATOM 0 HG3 MET A 29 7.661 2.931 -1.787 1.00 0.00 H new ATOM 0 HE1 MET A 29 10.069 0.605 -1.653 1.00 0.00 H new ATOM 0 HE2 MET A 29 8.959 1.142 -2.936 1.00 0.00 H new ATOM 0 HE3 MET A 29 10.713 1.105 -3.236 1.00 0.00 H new ATOM 465 N ASN A 30 6.466 6.173 -5.825 1.00 0.00 N ATOM 466 CA ASN A 30 5.920 6.495 -7.143 1.00 0.00 C ATOM 467 C ASN A 30 6.158 5.393 -8.150 1.00 0.00 C ATOM 468 O ASN A 30 7.182 5.404 -8.815 1.00 0.00 O ATOM 469 CB ASN A 30 6.504 7.844 -7.644 1.00 0.00 C ATOM 470 CG ASN A 30 5.921 8.202 -8.991 1.00 0.00 C ATOM 471 OD1 ASN A 30 4.849 8.786 -9.028 1.00 0.00 O ATOM 472 ND2 ASN A 30 6.592 7.863 -10.114 1.00 0.00 N ATOM 0 H ASN A 30 6.817 6.981 -5.311 1.00 0.00 H new ATOM 0 HA ASN A 30 4.839 6.591 -7.039 1.00 0.00 H new ATOM 0 HB2 ASN A 30 6.284 8.632 -6.924 1.00 0.00 H new ATOM 0 HB3 ASN A 30 7.589 7.773 -7.717 1.00 0.00 H new ATOM 0 HD21 ASN A 30 6.205 8.095 -11.029 1.00 0.00 H new ATOM 0 HD22 ASN A 30 7.485 7.375 -10.047 1.00 0.00 H new ATOM 479 N GLY A 31 5.216 4.427 -8.259 1.00 0.00 N ATOM 480 CA GLY A 31 5.398 3.313 -9.178 1.00 0.00 C ATOM 481 C GLY A 31 4.684 2.100 -8.633 1.00 0.00 C ATOM 482 O GLY A 31 3.647 1.748 -9.172 1.00 0.00 O ATOM 0 H GLY A 31 4.345 4.408 -7.728 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.005 3.570 -10.162 1.00 0.00 H new ATOM 0 HA3 GLY A 31 6.459 3.099 -9.304 1.00 0.00 H new ATOM 486 N LYS A 32 5.211 1.467 -7.557 1.00 0.00 N ATOM 487 CA LYS A 32 4.644 0.204 -7.071 1.00 0.00 C ATOM 488 C LYS A 32 4.278 0.358 -5.617 1.00 0.00 C ATOM 489 O LYS A 32 4.740 1.326 -5.034 1.00 0.00 O ATOM 490 CB LYS A 32 5.684 -0.930 -7.271 1.00 0.00 C ATOM 491 CG LYS A 32 6.032 -1.101 -8.778 1.00 0.00 C ATOM 492 CD LYS A 32 7.285 -1.985 -9.040 1.00 0.00 C ATOM 493 CE LYS A 32 7.061 -3.494 -8.762 1.00 0.00 C ATOM 494 NZ LYS A 32 6.771 -3.765 -7.341 1.00 0.00 N ATOM 0 H LYS A 32 6.011 1.808 -7.024 1.00 0.00 H new ATOM 0 HA LYS A 32 3.744 -0.053 -7.629 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.589 -0.703 -6.708 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.289 -1.866 -6.876 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.176 -1.540 -9.291 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.196 -0.117 -9.217 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.595 -1.859 -10.077 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.105 -1.629 -8.417 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.235 -3.855 -9.374 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.948 -4.052 -9.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.221 -4.660 -7.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 7.145 -2.990 -6.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 5.743 -3.836 -7.204 1.00 0.00 H new ATOM 508 N CYS A 33 3.464 -0.560 -5.031 1.00 0.00 N ATOM 509 CA CYS A 33 3.015 -0.373 -3.650 1.00 0.00 C ATOM 510 C CYS A 33 3.572 -1.423 -2.724 1.00 0.00 C ATOM 511 O CYS A 33 3.886 -2.513 -3.173 1.00 0.00 O ATOM 512 CB CYS A 33 1.467 -0.290 -3.522 1.00 0.00 C ATOM 513 SG CYS A 33 1.012 1.436 -3.838 1.00 0.00 S ATOM 0 H CYS A 33 3.122 -1.406 -5.486 1.00 0.00 H new ATOM 0 HA CYS A 33 3.414 0.593 -3.341 1.00 0.00 H new ATOM 0 HB2 CYS A 33 0.983 -0.955 -4.237 1.00 0.00 H new ATOM 0 HB3 CYS A 33 1.143 -0.600 -2.528 1.00 0.00 H new ATOM 518 N HIS A 34 3.693 -1.066 -1.420 1.00 0.00 N ATOM 519 CA HIS A 34 4.206 -1.980 -0.407 1.00 0.00 C ATOM 520 C HIS A 34 3.138 -1.980 0.661 1.00 0.00 C ATOM 521 O HIS A 34 2.976 -0.948 1.292 1.00 0.00 O ATOM 522 CB HIS A 34 5.564 -1.449 0.122 1.00 0.00 C ATOM 523 CG HIS A 34 6.610 -1.522 -0.961 1.00 0.00 C ATOM 524 ND1 HIS A 34 7.650 -2.323 -0.912 1.00 0.00 N ATOM 525 CD2 HIS A 34 6.636 -0.802 -2.101 1.00 0.00 C ATOM 526 CE1 HIS A 34 8.359 -2.183 -1.988 1.00 0.00 C ATOM 527 NE2 HIS A 34 7.826 -1.317 -2.722 1.00 0.00 N ATOM 0 H HIS A 34 3.438 -0.146 -1.060 1.00 0.00 H new ATOM 0 HA HIS A 34 4.397 -2.988 -0.774 1.00 0.00 H new ATOM 0 HB2 HIS A 34 5.453 -0.419 0.461 1.00 0.00 H new ATOM 0 HB3 HIS A 34 5.881 -2.036 0.984 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.950 -0.045 -2.452 1.00 0.00 H new ATOM 0 HE1 HIS A 34 9.264 -2.726 -2.216 1.00 0.00 H new ATOM 0 HE2 HIS A 34 8.185 -1.021 -3.629 1.00 0.00 H new ATOM 535 N CYS A 35 2.399 -3.099 0.854 1.00 0.00 N ATOM 536 CA CYS A 35 1.392 -3.162 1.905 1.00 0.00 C ATOM 537 C CYS A 35 2.061 -3.890 3.051 1.00 0.00 C ATOM 538 O CYS A 35 2.598 -4.955 2.790 1.00 0.00 O ATOM 539 CB CYS A 35 0.104 -3.895 1.467 1.00 0.00 C ATOM 540 SG CYS A 35 -1.058 -2.963 0.408 1.00 0.00 S ATOM 0 H CYS A 35 2.489 -3.950 0.298 1.00 0.00 H new ATOM 0 HA CYS A 35 1.063 -2.159 2.177 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.394 -4.802 0.936 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.430 -4.207 2.364 1.00 0.00 H new ATOM 545 N THR A 36 2.064 -3.332 4.289 1.00 0.00 N ATOM 546 CA THR A 36 2.934 -3.858 5.339 1.00 0.00 C ATOM 547 C THR A 36 2.096 -4.545 6.403 1.00 0.00 C ATOM 548 O THR A 36 1.396 -3.815 7.097 1.00 0.00 O ATOM 549 CB THR A 36 3.764 -2.692 5.939 1.00 0.00 C ATOM 550 OG1 THR A 36 4.483 -1.986 4.909 1.00 0.00 O ATOM 551 CG2 THR A 36 4.810 -3.219 6.955 1.00 0.00 C ATOM 0 H THR A 36 1.485 -2.539 4.567 1.00 0.00 H new ATOM 0 HA THR A 36 3.621 -4.597 4.925 1.00 0.00 H new ATOM 0 HB THR A 36 3.057 -2.026 6.433 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.997 -1.255 5.311 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.378 -2.381 7.360 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.300 -3.738 7.766 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.489 -3.909 6.454 1.00 0.00 H new ATOM 559 N PRO A 37 2.137 -5.902 6.555 1.00 0.00 N ATOM 560 CA PRO A 37 1.183 -6.598 7.408 1.00 0.00 C ATOM 561 C PRO A 37 1.429 -6.261 8.851 1.00 0.00 C ATOM 562 O PRO A 37 2.564 -5.937 9.163 1.00 0.00 O ATOM 563 CB PRO A 37 1.494 -8.079 7.079 1.00 0.00 C ATOM 564 CG PRO A 37 2.988 -8.055 6.697 1.00 0.00 C ATOM 565 CD PRO A 37 3.132 -6.739 5.897 1.00 0.00 C ATOM 0 HA PRO A 37 0.138 -6.337 7.241 1.00 0.00 H new ATOM 0 HB2 PRO A 37 1.309 -8.728 7.935 1.00 0.00 H new ATOM 0 HB3 PRO A 37 0.876 -8.447 6.260 1.00 0.00 H new ATOM 0 HG2 PRO A 37 3.628 -8.061 7.579 1.00 0.00 H new ATOM 0 HG3 PRO A 37 3.263 -8.922 6.097 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.136 -6.320 5.969 1.00 0.00 H new ATOM 0 HD3 PRO A 37 2.919 -6.876 4.837 1.00 0.00 H new ATOM 573 N LYS A 38 0.413 -6.331 9.747 1.00 0.00 N ATOM 574 CA LYS A 38 0.743 -6.096 11.153 1.00 0.00 C ATOM 575 C LYS A 38 1.747 -7.131 11.594 1.00 0.00 C ATOM 576 O LYS A 38 1.857 -8.195 11.006 1.00 0.00 O ATOM 577 CB LYS A 38 -0.464 -6.140 12.130 1.00 0.00 C ATOM 578 CG LYS A 38 -0.018 -5.729 13.565 1.00 0.00 C ATOM 579 CD LYS A 38 -1.184 -5.782 14.587 1.00 0.00 C ATOM 580 CE LYS A 38 -0.720 -5.447 16.032 1.00 0.00 C ATOM 581 NZ LYS A 38 -0.237 -4.055 16.160 1.00 0.00 N ATOM 582 OXT LYS A 38 2.526 -6.880 12.642 1.00 0.00 O ATOM 0 H LYS A 38 -0.564 -6.533 9.536 1.00 0.00 H new ATOM 0 HA LYS A 38 1.134 -5.080 11.199 1.00 0.00 H new ATOM 0 HB2 LYS A 38 -1.248 -5.468 11.780 1.00 0.00 H new ATOM 0 HB3 LYS A 38 -0.889 -7.144 12.148 1.00 0.00 H new ATOM 0 HG2 LYS A 38 0.782 -6.391 13.897 1.00 0.00 H new ATOM 0 HG3 LYS A 38 0.393 -4.720 13.539 1.00 0.00 H new ATOM 0 HD2 LYS A 38 -1.960 -5.079 14.285 1.00 0.00 H new ATOM 0 HD3 LYS A 38 -1.631 -6.776 14.573 1.00 0.00 H new ATOM 0 HE2 LYS A 38 -1.548 -5.607 16.723 1.00 0.00 H new ATOM 0 HE3 LYS A 38 0.075 -6.133 16.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 0.755 -4.059 16.472 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 -0.308 -3.577 15.239 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 -0.818 -3.549 16.859 1.00 0.00 H new