USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 359 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 44 SER OG : rot -65:sc= -0.134 USER MOD Set 1.2: A 47 THR OG1 : rot -78:sc= 0.358 USER MOD Set 2.1: A 33 ASN : amide:sc= 0.525 K(o=0.5,f=-6.9!) USER MOD Set 2.2: A 36 ASN : amide:sc= -0.0298 X(o=0.5,f=0.13) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 18:sc= -1.21! USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 65:sc= 0.549 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 170:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -2.61! C(o=-2.6!,f=-3.9!) USER MOD Single : A 29 LYS NZ :NH3+ -178:sc= 1.23 (180deg=1.22) USER MOD Single : A 30 THR OG1 : rot 120:sc= -3.25! USER MOD Single : A 31 TYR OH : rot 180:sc= -0.024 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 ASN : amide:sc= -0.474 K(o=-0.47,f=-2.5) USER MOD Single : A 45 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 49 THR OG1 : rot -59:sc= 0.603 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HD1:sc= -15.6! C(o=-16!,f=-24!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 69 N VAL A 6 4.193 4.495 -1.229 1.00 0.00 N ATOM 70 CA VAL A 6 4.737 3.237 -1.808 1.00 0.00 C ATOM 71 C VAL A 6 4.632 3.286 -3.334 1.00 0.00 C ATOM 72 O VAL A 6 3.672 3.789 -3.883 1.00 0.00 O ATOM 73 CB VAL A 6 3.943 2.041 -1.279 1.00 0.00 C ATOM 74 CG1 VAL A 6 4.448 0.759 -1.945 1.00 0.00 C ATOM 75 CG2 VAL A 6 4.132 1.936 0.236 1.00 0.00 C ATOM 0 HA VAL A 6 5.783 3.132 -1.520 1.00 0.00 H new ATOM 0 HB VAL A 6 2.886 2.176 -1.506 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.883 -0.094 -1.569 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.316 0.834 -3.024 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.505 0.623 -1.717 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.567 1.084 0.615 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.190 1.800 0.462 1.00 0.00 H new ATOM 0 HG23 VAL A 6 3.774 2.849 0.711 1.00 0.00 H new ATOM 85 N ASP A 7 5.609 2.761 -4.024 1.00 0.00 N ATOM 86 CA ASP A 7 5.557 2.774 -5.514 1.00 0.00 C ATOM 87 C ASP A 7 4.457 1.821 -5.985 1.00 0.00 C ATOM 88 O ASP A 7 4.178 0.823 -5.351 1.00 0.00 O ATOM 89 CB ASP A 7 6.904 2.319 -6.079 1.00 0.00 C ATOM 90 CG ASP A 7 7.137 2.978 -7.440 1.00 0.00 C ATOM 91 OD1 ASP A 7 7.172 4.197 -7.487 1.00 0.00 O ATOM 92 OD2 ASP A 7 7.279 2.253 -8.411 1.00 0.00 O ATOM 0 H ASP A 7 6.439 2.325 -3.621 1.00 0.00 H new ATOM 0 HA ASP A 7 5.344 3.784 -5.864 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.707 2.586 -5.392 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.919 1.234 -6.181 1.00 0.00 H new ATOM 97 N CYS A 8 3.826 2.118 -7.087 1.00 0.00 N ATOM 98 CA CYS A 8 2.744 1.222 -7.582 1.00 0.00 C ATOM 99 C CYS A 8 2.954 0.922 -9.069 1.00 0.00 C ATOM 100 O CYS A 8 2.011 0.709 -9.806 1.00 0.00 O ATOM 101 CB CYS A 8 1.394 1.900 -7.386 1.00 0.00 C ATOM 102 SG CYS A 8 0.758 1.509 -5.741 1.00 0.00 S ATOM 0 H CYS A 8 4.012 2.938 -7.664 1.00 0.00 H new ATOM 0 HA CYS A 8 2.769 0.287 -7.022 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.497 2.979 -7.501 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.692 1.564 -8.149 1.00 0.00 H new ATOM 107 N SER A 9 4.179 0.903 -9.519 1.00 0.00 N ATOM 108 CA SER A 9 4.440 0.620 -10.960 1.00 0.00 C ATOM 109 C SER A 9 4.544 -0.891 -11.177 1.00 0.00 C ATOM 110 O SER A 9 4.503 -1.374 -12.292 1.00 0.00 O ATOM 111 CB SER A 9 5.749 1.289 -11.382 1.00 0.00 C ATOM 112 OG SER A 9 5.459 2.530 -12.012 1.00 0.00 O ATOM 0 H SER A 9 5.010 1.071 -8.952 1.00 0.00 H new ATOM 0 HA SER A 9 3.620 1.015 -11.560 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.386 1.449 -10.512 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.299 0.641 -12.065 1.00 0.00 H new ATOM 0 HG SER A 9 6.296 2.963 -12.283 1.00 0.00 H new ATOM 118 N GLU A 10 4.676 -1.642 -10.119 1.00 0.00 N ATOM 119 CA GLU A 10 4.780 -3.122 -10.258 1.00 0.00 C ATOM 120 C GLU A 10 3.455 -3.769 -9.850 1.00 0.00 C ATOM 121 O GLU A 10 3.291 -4.972 -9.908 1.00 0.00 O ATOM 122 CB GLU A 10 5.895 -3.634 -9.346 1.00 0.00 C ATOM 123 CG GLU A 10 5.557 -3.295 -7.892 1.00 0.00 C ATOM 124 CD GLU A 10 6.445 -2.144 -7.415 1.00 0.00 C ATOM 125 OE1 GLU A 10 7.608 -2.393 -7.143 1.00 0.00 O ATOM 126 OE2 GLU A 10 5.948 -1.033 -7.331 1.00 0.00 O ATOM 0 H GLU A 10 4.716 -1.294 -9.161 1.00 0.00 H new ATOM 0 HA GLU A 10 5.004 -3.377 -11.294 1.00 0.00 H new ATOM 0 HB2 GLU A 10 6.010 -4.712 -9.463 1.00 0.00 H new ATOM 0 HB3 GLU A 10 6.846 -3.180 -9.625 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.507 -3.017 -7.807 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.707 -4.170 -7.259 1.00 0.00 H new ATOM 133 N TYR A 11 2.512 -2.976 -9.425 1.00 0.00 N ATOM 134 CA TYR A 11 1.202 -3.514 -8.997 1.00 0.00 C ATOM 135 C TYR A 11 0.227 -3.482 -10.182 1.00 0.00 C ATOM 136 O TYR A 11 0.482 -2.830 -11.174 1.00 0.00 O ATOM 137 CB TYR A 11 0.709 -2.650 -7.835 1.00 0.00 C ATOM 138 CG TYR A 11 1.473 -3.056 -6.596 1.00 0.00 C ATOM 139 CD1 TYR A 11 1.073 -4.171 -5.849 1.00 0.00 C ATOM 140 CD2 TYR A 11 2.597 -2.322 -6.206 1.00 0.00 C ATOM 141 CE1 TYR A 11 1.802 -4.547 -4.712 1.00 0.00 C ATOM 142 CE2 TYR A 11 3.321 -2.695 -5.069 1.00 0.00 C ATOM 143 CZ TYR A 11 2.925 -3.807 -4.322 1.00 0.00 C ATOM 144 OH TYR A 11 3.642 -4.176 -3.202 1.00 0.00 O ATOM 0 H TYR A 11 2.600 -1.962 -9.357 1.00 0.00 H new ATOM 0 HA TYR A 11 1.281 -4.550 -8.668 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.867 -1.593 -8.051 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.362 -2.788 -7.685 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.205 -4.740 -6.148 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.907 -1.464 -6.784 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.497 -5.408 -4.136 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.186 -2.123 -4.768 1.00 0.00 H new ATOM 0 HH TYR A 11 3.427 -5.103 -2.967 1.00 0.00 H new ATOM 154 N PRO A 12 -0.841 -4.224 -10.054 1.00 0.00 N ATOM 155 CA PRO A 12 -1.137 -5.009 -8.847 1.00 0.00 C ATOM 156 C PRO A 12 -0.403 -6.353 -8.873 1.00 0.00 C ATOM 157 O PRO A 12 -0.018 -6.845 -9.915 1.00 0.00 O ATOM 158 CB PRO A 12 -2.656 -5.205 -8.919 1.00 0.00 C ATOM 159 CG PRO A 12 -3.055 -5.025 -10.407 1.00 0.00 C ATOM 160 CD PRO A 12 -1.849 -4.377 -11.117 1.00 0.00 C ATOM 0 HA PRO A 12 -0.815 -4.520 -7.928 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.937 -6.195 -8.559 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.171 -4.479 -8.289 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.300 -5.985 -10.860 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -3.940 -4.395 -10.496 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -1.480 -5.005 -11.928 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.115 -3.415 -11.555 1.00 0.00 H new ATOM 168 N LYS A 13 -0.203 -6.944 -7.725 1.00 0.00 N ATOM 169 CA LYS A 13 0.509 -8.252 -7.664 1.00 0.00 C ATOM 170 C LYS A 13 -0.490 -9.367 -7.339 1.00 0.00 C ATOM 171 O LYS A 13 -1.399 -9.169 -6.556 1.00 0.00 O ATOM 172 CB LYS A 13 1.571 -8.192 -6.565 1.00 0.00 C ATOM 173 CG LYS A 13 2.958 -8.378 -7.179 1.00 0.00 C ATOM 174 CD LYS A 13 4.003 -8.459 -6.064 1.00 0.00 C ATOM 175 CE LYS A 13 5.403 -8.528 -6.678 1.00 0.00 C ATOM 176 NZ LYS A 13 5.947 -9.907 -6.518 1.00 0.00 N ATOM 0 H LYS A 13 -0.504 -6.574 -6.823 1.00 0.00 H new ATOM 0 HA LYS A 13 0.980 -8.456 -8.626 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.518 -7.235 -6.046 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.384 -8.968 -5.823 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.982 -9.286 -7.781 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.186 -7.547 -7.846 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.923 -7.589 -5.413 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.822 -9.338 -5.445 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.362 -8.262 -7.734 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.061 -7.807 -6.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.899 -9.955 -6.935 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.000 -10.144 -5.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.323 -10.585 -7.001 1.00 0.00 H new ATOM 190 N PRO A 14 -0.291 -10.512 -7.948 1.00 0.00 N ATOM 191 CA PRO A 14 -1.161 -11.688 -7.743 1.00 0.00 C ATOM 192 C PRO A 14 -0.803 -12.411 -6.441 1.00 0.00 C ATOM 193 O PRO A 14 -1.194 -13.538 -6.214 1.00 0.00 O ATOM 194 CB PRO A 14 -0.852 -12.572 -8.953 1.00 0.00 C ATOM 195 CG PRO A 14 0.548 -12.150 -9.454 1.00 0.00 C ATOM 196 CD PRO A 14 0.807 -10.734 -8.913 1.00 0.00 C ATOM 0 HA PRO A 14 -2.216 -11.427 -7.661 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.864 -13.626 -8.677 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -1.601 -12.438 -9.734 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.310 -12.844 -9.100 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.588 -12.161 -10.543 1.00 0.00 H new ATOM 0 HD2 PRO A 14 1.782 -10.663 -8.431 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.792 -9.993 -9.712 1.00 0.00 H new ATOM 204 N ALA A 15 -0.061 -11.766 -5.591 1.00 0.00 N ATOM 205 CA ALA A 15 0.333 -12.400 -4.301 1.00 0.00 C ATOM 206 C ALA A 15 1.492 -11.608 -3.689 1.00 0.00 C ATOM 207 O ALA A 15 2.405 -11.199 -4.378 1.00 0.00 O ATOM 208 CB ALA A 15 0.774 -13.844 -4.555 1.00 0.00 C ATOM 0 H ALA A 15 0.293 -10.820 -5.733 1.00 0.00 H new ATOM 0 HA ALA A 15 -0.514 -12.399 -3.615 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.062 -14.308 -3.612 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.050 -14.404 -4.998 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.624 -13.850 -5.237 1.00 0.00 H new ATOM 214 N CYS A 16 1.460 -11.374 -2.403 1.00 0.00 N ATOM 215 CA CYS A 16 2.558 -10.593 -1.767 1.00 0.00 C ATOM 216 C CYS A 16 3.418 -11.488 -0.882 1.00 0.00 C ATOM 217 O CYS A 16 2.986 -12.517 -0.401 1.00 0.00 O ATOM 218 CB CYS A 16 1.971 -9.490 -0.887 1.00 0.00 C ATOM 219 SG CYS A 16 3.321 -8.455 -0.270 1.00 0.00 S ATOM 0 H CYS A 16 0.725 -11.689 -1.770 1.00 0.00 H new ATOM 0 HA CYS A 16 3.167 -10.167 -2.565 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.264 -8.888 -1.458 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.419 -9.925 -0.054 1.00 0.00 H new ATOM 224 N THR A 17 4.627 -11.071 -0.639 1.00 0.00 N ATOM 225 CA THR A 17 5.523 -11.855 0.248 1.00 0.00 C ATOM 226 C THR A 17 4.896 -11.854 1.646 1.00 0.00 C ATOM 227 O THR A 17 3.706 -11.650 1.782 1.00 0.00 O ATOM 228 CB THR A 17 6.913 -11.203 0.267 1.00 0.00 C ATOM 229 OG1 THR A 17 6.826 -9.882 -0.253 1.00 0.00 O ATOM 230 CG2 THR A 17 7.868 -12.023 -0.597 1.00 0.00 C ATOM 0 H THR A 17 5.034 -10.216 -1.019 1.00 0.00 H new ATOM 0 HA THR A 17 5.639 -12.880 -0.104 1.00 0.00 H new ATOM 0 HB THR A 17 7.283 -11.167 1.292 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.266 -9.335 0.337 1.00 0.00 H new ATOM 0 HG21 THR A 17 8.856 -11.562 -0.585 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.936 -13.037 -0.203 1.00 0.00 H new ATOM 0 HG23 THR A 17 7.495 -12.056 -1.621 1.00 0.00 H new ATOM 238 N LEU A 18 5.647 -12.080 2.687 1.00 0.00 N ATOM 239 CA LEU A 18 5.012 -12.080 4.033 1.00 0.00 C ATOM 240 C LEU A 18 5.577 -10.954 4.902 1.00 0.00 C ATOM 241 O LEU A 18 5.073 -10.688 5.975 1.00 0.00 O ATOM 242 CB LEU A 18 5.242 -13.426 4.720 1.00 0.00 C ATOM 243 CG LEU A 18 6.598 -14.001 4.307 1.00 0.00 C ATOM 244 CD1 LEU A 18 7.719 -13.140 4.892 1.00 0.00 C ATOM 245 CD2 LEU A 18 6.721 -15.430 4.841 1.00 0.00 C ATOM 0 H LEU A 18 6.651 -12.261 2.667 1.00 0.00 H new ATOM 0 HA LEU A 18 3.942 -11.916 3.905 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.205 -13.302 5.802 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.446 -14.121 4.452 1.00 0.00 H new ATOM 0 HG LEU A 18 6.678 -14.006 3.220 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.685 -13.551 4.597 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.628 -12.121 4.517 1.00 0.00 H new ATOM 0 HD13 LEU A 18 7.644 -13.135 5.979 1.00 0.00 H new ATOM 0 HD21 LEU A 18 7.686 -15.845 4.550 1.00 0.00 H new ATOM 0 HD22 LEU A 18 6.643 -15.420 5.928 1.00 0.00 H new ATOM 0 HD23 LEU A 18 5.922 -16.044 4.426 1.00 0.00 H new ATOM 257 N GLU A 19 6.603 -10.275 4.463 1.00 0.00 N ATOM 258 CA GLU A 19 7.142 -9.175 5.293 1.00 0.00 C ATOM 259 C GLU A 19 5.976 -8.291 5.708 1.00 0.00 C ATOM 260 O GLU A 19 5.091 -7.995 4.930 1.00 0.00 O ATOM 261 CB GLU A 19 8.183 -8.365 4.506 1.00 0.00 C ATOM 262 CG GLU A 19 7.513 -7.556 3.389 1.00 0.00 C ATOM 263 CD GLU A 19 7.462 -8.392 2.111 1.00 0.00 C ATOM 264 OE1 GLU A 19 8.501 -8.560 1.493 1.00 0.00 O ATOM 265 OE2 GLU A 19 6.384 -8.850 1.772 1.00 0.00 O ATOM 0 H GLU A 19 7.082 -10.436 3.577 1.00 0.00 H new ATOM 0 HA GLU A 19 7.641 -9.577 6.175 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.713 -7.692 5.181 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.926 -9.038 4.078 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.505 -7.269 3.688 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.067 -6.634 3.211 1.00 0.00 H new ATOM 272 N TYR A 20 5.946 -7.898 6.935 1.00 0.00 N ATOM 273 CA TYR A 20 4.813 -7.057 7.407 1.00 0.00 C ATOM 274 C TYR A 20 5.203 -5.584 7.410 1.00 0.00 C ATOM 275 O TYR A 20 6.226 -5.184 7.932 1.00 0.00 O ATOM 276 CB TYR A 20 4.389 -7.482 8.808 1.00 0.00 C ATOM 277 CG TYR A 20 3.038 -6.886 9.135 1.00 0.00 C ATOM 278 CD1 TYR A 20 1.999 -6.928 8.192 1.00 0.00 C ATOM 279 CD2 TYR A 20 2.822 -6.295 10.386 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.751 -6.379 8.503 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.571 -5.746 10.695 1.00 0.00 C ATOM 282 CZ TYR A 20 0.537 -5.788 9.753 1.00 0.00 C ATOM 283 OH TYR A 20 -0.695 -5.246 10.058 1.00 0.00 O ATOM 0 H TYR A 20 6.652 -8.117 7.638 1.00 0.00 H new ATOM 0 HA TYR A 20 3.976 -7.196 6.723 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.342 -8.569 8.870 1.00 0.00 H new ATOM 0 HB3 TYR A 20 5.129 -7.153 9.538 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.163 -7.384 7.227 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.620 -6.262 11.113 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.048 -6.411 7.778 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.404 -5.290 11.660 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.675 -4.877 10.966 1.00 0.00 H new ATOM 293 N ARG A 21 4.367 -4.787 6.826 1.00 0.00 N ATOM 294 CA ARG A 21 4.604 -3.319 6.756 1.00 0.00 C ATOM 295 C ARG A 21 3.261 -2.656 6.457 1.00 0.00 C ATOM 296 O ARG A 21 2.992 -2.292 5.332 1.00 0.00 O ATOM 297 CB ARG A 21 5.594 -3.012 5.628 1.00 0.00 C ATOM 298 CG ARG A 21 7.018 -2.994 6.184 1.00 0.00 C ATOM 299 CD ARG A 21 7.585 -1.578 6.086 1.00 0.00 C ATOM 300 NE ARG A 21 7.880 -1.066 7.453 1.00 0.00 N ATOM 301 CZ ARG A 21 8.780 -0.137 7.621 1.00 0.00 C ATOM 302 NH1 ARG A 21 10.048 -0.439 7.562 1.00 0.00 N ATOM 303 NH2 ARG A 21 8.411 1.093 7.850 1.00 0.00 N ATOM 0 H ARG A 21 3.503 -5.096 6.380 1.00 0.00 H new ATOM 0 HA ARG A 21 5.019 -2.947 7.693 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.509 -3.763 4.842 1.00 0.00 H new ATOM 0 HB3 ARG A 21 5.358 -2.049 5.175 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.019 -3.327 7.222 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.646 -3.688 5.626 1.00 0.00 H new ATOM 0 HD2 ARG A 21 8.493 -1.579 5.483 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.871 -0.923 5.587 1.00 0.00 H new ATOM 0 HE ARG A 21 7.378 -1.442 8.258 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.335 -1.401 7.384 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.752 0.287 7.693 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.419 1.328 7.898 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.114 1.820 7.982 1.00 0.00 H new ATOM 317 N PRO A 22 2.443 -2.551 7.475 1.00 0.00 N ATOM 318 CA PRO A 22 1.081 -1.994 7.351 1.00 0.00 C ATOM 319 C PRO A 22 1.084 -0.541 6.910 1.00 0.00 C ATOM 320 O PRO A 22 1.648 0.310 7.556 1.00 0.00 O ATOM 321 CB PRO A 22 0.488 -2.158 8.758 1.00 0.00 C ATOM 322 CG PRO A 22 1.688 -2.330 9.713 1.00 0.00 C ATOM 323 CD PRO A 22 2.823 -2.920 8.854 1.00 0.00 C ATOM 0 HA PRO A 22 0.499 -2.505 6.584 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.107 -1.287 9.034 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.173 -3.023 8.804 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.982 -1.375 10.148 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.438 -2.994 10.541 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.792 -2.502 9.128 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.896 -4.001 8.974 1.00 0.00 H new ATOM 331 N LEU A 23 0.450 -0.247 5.805 1.00 0.00 N ATOM 332 CA LEU A 23 0.418 1.157 5.346 1.00 0.00 C ATOM 333 C LEU A 23 -0.994 1.713 5.501 1.00 0.00 C ATOM 334 O LEU A 23 -1.970 1.084 5.135 1.00 0.00 O ATOM 335 CB LEU A 23 0.852 1.204 3.893 1.00 0.00 C ATOM 336 CG LEU A 23 2.142 0.407 3.773 1.00 0.00 C ATOM 337 CD1 LEU A 23 1.887 -0.857 2.960 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.200 1.260 3.087 1.00 0.00 C ATOM 0 H LEU A 23 -0.040 -0.916 5.211 1.00 0.00 H new ATOM 0 HA LEU A 23 1.096 1.766 5.944 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.080 0.783 3.249 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.007 2.234 3.573 1.00 0.00 H new ATOM 0 HG LEU A 23 2.494 0.127 4.766 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.812 -1.427 2.875 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.131 -1.464 3.458 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.535 -0.585 1.965 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.126 0.691 3.000 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.852 1.542 2.093 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.381 2.159 3.676 1.00 0.00 H new ATOM 350 N CYS A 24 -1.101 2.890 6.040 1.00 0.00 N ATOM 351 CA CYS A 24 -2.439 3.517 6.229 1.00 0.00 C ATOM 352 C CYS A 24 -2.865 4.118 4.897 1.00 0.00 C ATOM 353 O CYS A 24 -2.300 5.093 4.448 1.00 0.00 O ATOM 354 CB CYS A 24 -2.321 4.631 7.275 1.00 0.00 C ATOM 355 SG CYS A 24 -3.651 5.853 7.082 1.00 0.00 S ATOM 0 H CYS A 24 -0.313 3.452 6.362 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.169 2.781 6.565 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -2.361 4.200 8.276 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.353 5.124 7.179 1.00 0.00 H new ATOM 360 N GLY A 25 -3.856 3.573 4.261 1.00 0.00 N ATOM 361 CA GLY A 25 -4.272 4.164 2.971 1.00 0.00 C ATOM 362 C GLY A 25 -4.847 5.560 3.246 1.00 0.00 C ATOM 363 O GLY A 25 -4.739 6.072 4.342 1.00 0.00 O ATOM 0 H GLY A 25 -4.387 2.759 4.572 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.422 4.230 2.292 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.019 3.534 2.487 1.00 0.00 H new ATOM 367 N SER A 26 -5.474 6.175 2.278 1.00 0.00 N ATOM 368 CA SER A 26 -6.066 7.527 2.527 1.00 0.00 C ATOM 369 C SER A 26 -7.410 7.354 3.231 1.00 0.00 C ATOM 370 O SER A 26 -7.816 8.171 4.034 1.00 0.00 O ATOM 371 CB SER A 26 -6.292 8.263 1.204 1.00 0.00 C ATOM 372 OG SER A 26 -7.229 9.313 1.409 1.00 0.00 O ATOM 0 H SER A 26 -5.602 5.807 1.335 1.00 0.00 H new ATOM 0 HA SER A 26 -5.381 8.108 3.144 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.350 8.667 0.833 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.662 7.571 0.447 1.00 0.00 H new ATOM 0 HG SER A 26 -7.258 9.886 0.614 1.00 0.00 H new ATOM 378 N ASP A 27 -8.105 6.288 2.935 1.00 0.00 N ATOM 379 CA ASP A 27 -9.429 6.053 3.586 1.00 0.00 C ATOM 380 C ASP A 27 -9.231 5.832 5.090 1.00 0.00 C ATOM 381 O ASP A 27 -10.182 5.780 5.843 1.00 0.00 O ATOM 382 CB ASP A 27 -10.120 4.827 2.970 1.00 0.00 C ATOM 383 CG ASP A 27 -9.079 3.830 2.458 1.00 0.00 C ATOM 384 OD1 ASP A 27 -8.035 3.722 3.080 1.00 0.00 O ATOM 385 OD2 ASP A 27 -9.343 3.192 1.453 1.00 0.00 O ATOM 0 H ASP A 27 -7.814 5.570 2.271 1.00 0.00 H new ATOM 0 HA ASP A 27 -10.059 6.928 3.425 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -10.756 4.348 3.714 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -10.767 5.140 2.151 1.00 0.00 H new ATOM 390 N ASN A 28 -8.000 5.716 5.526 1.00 0.00 N ATOM 391 CA ASN A 28 -7.711 5.520 6.979 1.00 0.00 C ATOM 392 C ASN A 28 -7.775 4.036 7.342 1.00 0.00 C ATOM 393 O ASN A 28 -7.843 3.678 8.501 1.00 0.00 O ATOM 394 CB ASN A 28 -8.722 6.298 7.826 1.00 0.00 C ATOM 395 CG ASN A 28 -8.132 6.573 9.210 1.00 0.00 C ATOM 396 OD1 ASN A 28 -6.962 6.874 9.336 1.00 0.00 O ATOM 397 ND2 ASN A 28 -8.898 6.482 10.263 1.00 0.00 N ATOM 0 H ASN A 28 -7.174 5.749 4.928 1.00 0.00 H new ATOM 0 HA ASN A 28 -6.707 5.892 7.183 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -8.976 7.238 7.335 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -9.646 5.728 7.921 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -8.514 6.664 11.190 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -9.881 6.229 10.159 1.00 0.00 H new ATOM 404 N LYS A 29 -7.730 3.168 6.374 1.00 0.00 N ATOM 405 CA LYS A 29 -7.764 1.715 6.690 1.00 0.00 C ATOM 406 C LYS A 29 -6.389 1.125 6.401 1.00 0.00 C ATOM 407 O LYS A 29 -5.882 1.177 5.297 1.00 0.00 O ATOM 408 CB LYS A 29 -8.823 1.018 5.843 1.00 0.00 C ATOM 409 CG LYS A 29 -8.642 1.444 4.399 1.00 0.00 C ATOM 410 CD LYS A 29 -9.182 0.358 3.466 1.00 0.00 C ATOM 411 CE LYS A 29 -10.681 0.573 3.244 1.00 0.00 C ATOM 412 NZ LYS A 29 -10.930 0.898 1.812 1.00 0.00 N ATOM 0 H LYS A 29 -7.671 3.399 5.382 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.017 1.570 7.740 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.728 -0.064 5.933 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.821 1.281 6.193 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.165 2.383 4.219 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -7.587 1.622 4.192 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -8.655 0.388 2.513 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.005 -0.627 3.897 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.233 -0.323 3.526 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.041 1.382 3.879 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.944 1.077 1.668 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -10.388 1.746 1.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.632 0.098 1.218 1.00 0.00 H new ATOM 426 N THR A 30 -5.782 0.582 7.402 1.00 0.00 N ATOM 427 CA THR A 30 -4.428 -0.012 7.235 1.00 0.00 C ATOM 428 C THR A 30 -4.473 -1.110 6.176 1.00 0.00 C ATOM 429 O THR A 30 -5.517 -1.649 5.864 1.00 0.00 O ATOM 430 CB THR A 30 -3.982 -0.635 8.562 1.00 0.00 C ATOM 431 OG1 THR A 30 -3.757 0.389 9.518 1.00 0.00 O ATOM 432 CG2 THR A 30 -2.692 -1.435 8.346 1.00 0.00 C ATOM 0 H THR A 30 -6.165 0.520 8.345 1.00 0.00 H new ATOM 0 HA THR A 30 -3.731 0.769 6.930 1.00 0.00 H new ATOM 0 HB THR A 30 -4.762 -1.302 8.929 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.353 0.258 10.284 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.376 -1.878 9.291 1.00 0.00 H new ATOM 0 HG22 THR A 30 -2.872 -2.225 7.617 1.00 0.00 H new ATOM 0 HG23 THR A 30 -1.910 -0.772 7.976 1.00 0.00 H new ATOM 440 N TYR A 31 -3.339 -1.474 5.656 1.00 0.00 N ATOM 441 CA TYR A 31 -3.286 -2.567 4.657 1.00 0.00 C ATOM 442 C TYR A 31 -2.190 -3.521 5.121 1.00 0.00 C ATOM 443 O TYR A 31 -1.130 -3.080 5.521 1.00 0.00 O ATOM 444 CB TYR A 31 -2.983 -2.012 3.259 1.00 0.00 C ATOM 445 CG TYR A 31 -4.263 -1.993 2.455 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.978 -3.177 2.245 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.741 -0.787 1.931 1.00 0.00 C ATOM 448 CE1 TYR A 31 -6.168 -3.157 1.507 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.932 -0.765 1.195 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.645 -1.951 0.982 1.00 0.00 C ATOM 451 OH TYR A 31 -7.820 -1.930 0.258 1.00 0.00 O ATOM 0 H TYR A 31 -2.437 -1.055 5.884 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.244 -3.083 4.584 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.569 -1.006 3.334 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.234 -2.629 2.762 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -4.612 -4.108 2.653 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.191 0.128 2.094 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -6.717 -4.072 1.343 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.301 0.167 0.792 1.00 0.00 H new ATOM 0 HH TYR A 31 -8.009 -1.013 -0.033 1.00 0.00 H new ATOM 461 N GLY A 32 -2.454 -4.811 5.124 1.00 0.00 N ATOM 462 CA GLY A 32 -1.444 -5.798 5.624 1.00 0.00 C ATOM 463 C GLY A 32 -0.035 -5.292 5.355 1.00 0.00 C ATOM 464 O GLY A 32 0.797 -5.245 6.237 1.00 0.00 O ATOM 0 H GLY A 32 -3.330 -5.221 4.800 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.582 -5.960 6.693 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.592 -6.760 5.134 1.00 0.00 H new ATOM 468 N ASN A 33 0.243 -4.890 4.156 1.00 0.00 N ATOM 469 CA ASN A 33 1.599 -4.370 3.874 1.00 0.00 C ATOM 470 C ASN A 33 1.626 -3.626 2.546 1.00 0.00 C ATOM 471 O ASN A 33 0.607 -3.225 2.019 1.00 0.00 O ATOM 472 CB ASN A 33 2.621 -5.512 3.882 1.00 0.00 C ATOM 473 CG ASN A 33 2.292 -6.536 2.796 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.504 -6.275 1.910 1.00 0.00 O ATOM 475 ND2 ASN A 33 2.880 -7.702 2.834 1.00 0.00 N ATOM 0 H ASN A 33 -0.402 -4.898 3.366 1.00 0.00 H new ATOM 0 HA ASN A 33 1.868 -3.664 4.660 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.622 -5.112 3.721 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.624 -5.997 4.858 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.678 -8.399 2.117 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.541 -7.916 3.581 1.00 0.00 H new ATOM 482 N LYS A 34 2.795 -3.401 2.029 1.00 0.00 N ATOM 483 CA LYS A 34 2.928 -2.637 0.761 1.00 0.00 C ATOM 484 C LYS A 34 2.051 -3.222 -0.345 1.00 0.00 C ATOM 485 O LYS A 34 1.474 -2.496 -1.124 1.00 0.00 O ATOM 486 CB LYS A 34 4.386 -2.673 0.309 1.00 0.00 C ATOM 487 CG LYS A 34 4.741 -4.100 -0.125 1.00 0.00 C ATOM 488 CD LYS A 34 6.184 -4.143 -0.627 1.00 0.00 C ATOM 489 CE LYS A 34 6.236 -4.938 -1.934 1.00 0.00 C ATOM 490 NZ LYS A 34 7.656 -5.182 -2.315 1.00 0.00 N ATOM 0 H LYS A 34 3.676 -3.717 2.434 1.00 0.00 H new ATOM 0 HA LYS A 34 2.604 -1.613 0.947 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.541 -1.979 -0.517 1.00 0.00 H new ATOM 0 HB3 LYS A 34 5.039 -2.353 1.121 1.00 0.00 H new ATOM 0 HG2 LYS A 34 4.617 -4.786 0.713 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.062 -4.430 -0.911 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.557 -3.131 -0.787 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.829 -4.606 0.120 1.00 0.00 H new ATOM 0 HE2 LYS A 34 5.713 -5.887 -1.815 1.00 0.00 H new ATOM 0 HE3 LYS A 34 5.726 -4.389 -2.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 7.689 -5.722 -3.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 8.142 -4.272 -2.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 8.129 -5.723 -1.563 1.00 0.00 H new ATOM 504 N CYS A 35 1.965 -4.514 -0.456 1.00 0.00 N ATOM 505 CA CYS A 35 1.149 -5.092 -1.542 1.00 0.00 C ATOM 506 C CYS A 35 -0.332 -4.904 -1.243 1.00 0.00 C ATOM 507 O CYS A 35 -1.078 -4.423 -2.065 1.00 0.00 O ATOM 508 CB CYS A 35 1.467 -6.572 -1.676 1.00 0.00 C ATOM 509 SG CYS A 35 3.244 -6.830 -1.455 1.00 0.00 S ATOM 0 H CYS A 35 2.423 -5.188 0.157 1.00 0.00 H new ATOM 0 HA CYS A 35 1.383 -4.583 -2.477 1.00 0.00 H new ATOM 0 HB2 CYS A 35 0.911 -7.143 -0.933 1.00 0.00 H new ATOM 0 HB3 CYS A 35 1.155 -6.935 -2.655 1.00 0.00 H new ATOM 514 N ASN A 36 -0.776 -5.273 -0.080 1.00 0.00 N ATOM 515 CA ASN A 36 -2.216 -5.090 0.224 1.00 0.00 C ATOM 516 C ASN A 36 -2.551 -3.596 0.163 1.00 0.00 C ATOM 517 O ASN A 36 -3.695 -3.212 0.030 1.00 0.00 O ATOM 518 CB ASN A 36 -2.532 -5.656 1.608 1.00 0.00 C ATOM 519 CG ASN A 36 -2.373 -7.173 1.562 1.00 0.00 C ATOM 520 OD1 ASN A 36 -3.340 -7.897 1.433 1.00 0.00 O ATOM 521 ND2 ASN A 36 -1.182 -7.685 1.662 1.00 0.00 N ATOM 0 H ASN A 36 -0.214 -5.687 0.664 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.821 -5.624 -0.509 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.862 -5.228 2.354 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -3.547 -5.391 1.902 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -1.058 -8.697 1.632 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -0.372 -7.075 1.770 1.00 0.00 H new ATOM 528 N PHE A 37 -1.556 -2.745 0.245 1.00 0.00 N ATOM 529 CA PHE A 37 -1.826 -1.278 0.178 1.00 0.00 C ATOM 530 C PHE A 37 -1.997 -0.854 -1.278 1.00 0.00 C ATOM 531 O PHE A 37 -3.017 -0.335 -1.688 1.00 0.00 O ATOM 532 CB PHE A 37 -0.645 -0.491 0.772 1.00 0.00 C ATOM 533 CG PHE A 37 -0.841 0.971 0.491 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.100 1.546 0.641 1.00 0.00 C ATOM 535 CD2 PHE A 37 0.232 1.737 0.044 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.293 2.902 0.342 1.00 0.00 C ATOM 537 CE2 PHE A 37 0.049 3.093 -0.250 1.00 0.00 C ATOM 538 CZ PHE A 37 -1.216 3.674 -0.104 1.00 0.00 C ATOM 0 H PHE A 37 -0.575 -3.003 0.355 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.733 -1.069 0.745 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.581 -0.663 1.846 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.293 -0.835 0.338 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.929 0.947 0.988 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.205 1.285 -0.076 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.270 3.349 0.456 1.00 0.00 H new ATOM 0 HE2 PHE A 37 0.883 3.690 -0.589 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.360 4.719 -0.336 1.00 0.00 H new ATOM 548 N CYS A 38 -0.976 -1.053 -2.041 1.00 0.00 N ATOM 549 CA CYS A 38 -1.004 -0.655 -3.477 1.00 0.00 C ATOM 550 C CYS A 38 -2.159 -1.346 -4.196 1.00 0.00 C ATOM 551 O CYS A 38 -2.921 -0.708 -4.870 1.00 0.00 O ATOM 552 CB CYS A 38 0.315 -1.016 -4.164 1.00 0.00 C ATOM 553 SG CYS A 38 0.260 -0.441 -5.874 1.00 0.00 S ATOM 0 H CYS A 38 -0.103 -1.482 -1.734 1.00 0.00 H new ATOM 0 HA CYS A 38 -1.144 0.425 -3.526 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.152 -0.556 -3.638 1.00 0.00 H new ATOM 0 HB3 CYS A 38 0.473 -2.094 -4.134 1.00 0.00 H new ATOM 558 N ASN A 39 -2.309 -2.637 -4.059 1.00 0.00 N ATOM 559 CA ASN A 39 -3.440 -3.323 -4.743 1.00 0.00 C ATOM 560 C ASN A 39 -4.690 -2.456 -4.593 1.00 0.00 C ATOM 561 O ASN A 39 -5.558 -2.433 -5.443 1.00 0.00 O ATOM 562 CB ASN A 39 -3.658 -4.683 -4.088 1.00 0.00 C ATOM 563 CG ASN A 39 -2.948 -5.758 -4.901 1.00 0.00 C ATOM 564 OD1 ASN A 39 -3.112 -5.840 -6.102 1.00 0.00 O ATOM 565 ND2 ASN A 39 -2.160 -6.595 -4.291 1.00 0.00 N ATOM 0 H ASN A 39 -1.701 -3.241 -3.506 1.00 0.00 H new ATOM 0 HA ASN A 39 -3.224 -3.469 -5.801 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.276 -4.672 -3.067 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.724 -4.903 -4.027 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.679 -7.321 -4.821 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -2.024 -6.525 -3.283 1.00 0.00 H new ATOM 572 N ALA A 40 -4.756 -1.706 -3.528 1.00 0.00 N ATOM 573 CA ALA A 40 -5.907 -0.795 -3.326 1.00 0.00 C ATOM 574 C ALA A 40 -5.725 0.386 -4.284 1.00 0.00 C ATOM 575 O ALA A 40 -6.615 0.748 -5.026 1.00 0.00 O ATOM 576 CB ALA A 40 -5.909 -0.302 -1.877 1.00 0.00 C ATOM 0 H ALA A 40 -4.055 -1.688 -2.787 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.853 -1.301 -3.521 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.754 0.369 -1.722 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.994 -1.154 -1.203 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.980 0.231 -1.673 1.00 0.00 H new ATOM 582 N VAL A 41 -4.553 0.969 -4.277 1.00 0.00 N ATOM 583 CA VAL A 41 -4.256 2.115 -5.191 1.00 0.00 C ATOM 584 C VAL A 41 -4.526 1.702 -6.646 1.00 0.00 C ATOM 585 O VAL A 41 -5.277 2.337 -7.354 1.00 0.00 O ATOM 586 CB VAL A 41 -2.778 2.487 -5.043 1.00 0.00 C ATOM 587 CG1 VAL A 41 -2.417 3.604 -6.026 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.514 2.953 -3.610 1.00 0.00 C ATOM 0 H VAL A 41 -3.780 0.697 -3.670 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.889 2.964 -4.935 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.163 1.614 -5.262 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.364 3.862 -5.913 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.600 3.265 -7.046 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -3.029 4.482 -5.820 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.462 3.219 -3.502 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -3.132 3.823 -3.391 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.759 2.150 -2.915 1.00 0.00 H new ATOM 598 N VAL A 42 -3.901 0.649 -7.098 1.00 0.00 N ATOM 599 CA VAL A 42 -4.094 0.182 -8.498 1.00 0.00 C ATOM 600 C VAL A 42 -5.572 -0.121 -8.757 1.00 0.00 C ATOM 601 O VAL A 42 -6.052 -0.001 -9.867 1.00 0.00 O ATOM 602 CB VAL A 42 -3.276 -1.098 -8.709 1.00 0.00 C ATOM 603 CG1 VAL A 42 -1.810 -0.840 -8.368 1.00 0.00 C ATOM 604 CG2 VAL A 42 -3.805 -2.203 -7.797 1.00 0.00 C ATOM 0 H VAL A 42 -3.255 0.085 -6.546 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.766 0.962 -9.185 1.00 0.00 H new ATOM 0 HB VAL A 42 -3.363 -1.403 -9.752 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.235 -1.753 -8.520 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -1.419 -0.053 -9.014 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -1.728 -0.529 -7.327 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -3.222 -3.111 -7.949 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.721 -1.888 -6.757 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -4.851 -2.400 -8.033 1.00 0.00 H new ATOM 614 N GLU A 43 -6.299 -0.519 -7.750 1.00 0.00 N ATOM 615 CA GLU A 43 -7.737 -0.833 -7.956 1.00 0.00 C ATOM 616 C GLU A 43 -8.571 0.423 -7.713 1.00 0.00 C ATOM 617 O GLU A 43 -9.752 0.461 -7.994 1.00 0.00 O ATOM 618 CB GLU A 43 -8.167 -1.934 -6.982 1.00 0.00 C ATOM 619 CG GLU A 43 -9.140 -2.874 -7.690 1.00 0.00 C ATOM 620 CD GLU A 43 -9.517 -4.025 -6.754 1.00 0.00 C ATOM 621 OE1 GLU A 43 -10.233 -3.776 -5.798 1.00 0.00 O ATOM 622 OE2 GLU A 43 -9.086 -5.137 -7.011 1.00 0.00 O ATOM 0 H GLU A 43 -5.959 -0.640 -6.796 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.891 -1.178 -8.978 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -7.296 -2.488 -6.632 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -8.640 -1.495 -6.103 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -10.035 -2.328 -7.990 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -8.685 -3.266 -8.600 1.00 0.00 H new ATOM 629 N SER A 44 -7.965 1.449 -7.183 1.00 0.00 N ATOM 630 CA SER A 44 -8.724 2.699 -6.912 1.00 0.00 C ATOM 631 C SER A 44 -8.353 3.779 -7.936 1.00 0.00 C ATOM 632 O SER A 44 -8.624 4.946 -7.737 1.00 0.00 O ATOM 633 CB SER A 44 -8.390 3.197 -5.505 1.00 0.00 C ATOM 634 OG SER A 44 -7.420 4.233 -5.590 1.00 0.00 O ATOM 0 H SER A 44 -6.978 1.475 -6.927 1.00 0.00 H new ATOM 0 HA SER A 44 -9.791 2.491 -6.989 1.00 0.00 H new ATOM 0 HB2 SER A 44 -9.291 3.566 -5.014 1.00 0.00 H new ATOM 0 HB3 SER A 44 -8.009 2.376 -4.897 1.00 0.00 H new ATOM 0 HG SER A 44 -6.581 3.868 -5.941 1.00 0.00 H new ATOM 640 N ASN A 45 -7.738 3.407 -9.028 1.00 0.00 N ATOM 641 CA ASN A 45 -7.354 4.415 -10.053 1.00 0.00 C ATOM 642 C ASN A 45 -6.342 5.398 -9.455 1.00 0.00 C ATOM 643 O ASN A 45 -6.095 6.459 -9.994 1.00 0.00 O ATOM 644 CB ASN A 45 -8.594 5.172 -10.522 1.00 0.00 C ATOM 645 CG ASN A 45 -9.381 4.306 -11.508 1.00 0.00 C ATOM 646 OD1 ASN A 45 -10.214 3.515 -11.111 1.00 0.00 O ATOM 647 ND2 ASN A 45 -9.148 4.424 -12.786 1.00 0.00 N ATOM 0 H ASN A 45 -7.485 2.445 -9.252 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.902 3.907 -10.905 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -9.220 5.429 -9.668 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.303 6.109 -10.997 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -9.665 3.852 -13.454 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -8.449 5.088 -13.118 1.00 0.00 H new ATOM 654 N GLY A 46 -5.750 5.042 -8.351 1.00 0.00 N ATOM 655 CA GLY A 46 -4.741 5.931 -7.704 1.00 0.00 C ATOM 656 C GLY A 46 -5.424 7.139 -7.062 1.00 0.00 C ATOM 657 O GLY A 46 -4.802 8.151 -6.805 1.00 0.00 O ATOM 0 H GLY A 46 -5.923 4.164 -7.862 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -4.189 5.374 -6.947 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -4.016 6.267 -8.445 1.00 0.00 H new ATOM 661 N THR A 47 -6.688 7.030 -6.768 1.00 0.00 N ATOM 662 CA THR A 47 -7.401 8.155 -6.104 1.00 0.00 C ATOM 663 C THR A 47 -7.412 7.884 -4.596 1.00 0.00 C ATOM 664 O THR A 47 -8.047 8.579 -3.827 1.00 0.00 O ATOM 665 CB THR A 47 -8.838 8.234 -6.626 1.00 0.00 C ATOM 666 OG1 THR A 47 -9.617 7.213 -6.017 1.00 0.00 O ATOM 667 CG2 THR A 47 -8.846 8.046 -8.144 1.00 0.00 C ATOM 0 H THR A 47 -7.260 6.208 -6.960 1.00 0.00 H new ATOM 0 HA THR A 47 -6.900 9.100 -6.315 1.00 0.00 H new ATOM 0 HB THR A 47 -9.259 9.209 -6.382 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.432 6.356 -6.454 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.870 8.103 -8.512 1.00 0.00 H new ATOM 0 HG22 THR A 47 -8.249 8.829 -8.611 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.425 7.072 -8.392 1.00 0.00 H new ATOM 675 N LEU A 48 -6.718 6.856 -4.182 1.00 0.00 N ATOM 676 CA LEU A 48 -6.663 6.482 -2.755 1.00 0.00 C ATOM 677 C LEU A 48 -5.529 7.240 -2.063 1.00 0.00 C ATOM 678 O LEU A 48 -5.750 8.174 -1.321 1.00 0.00 O ATOM 679 CB LEU A 48 -6.407 4.971 -2.719 1.00 0.00 C ATOM 680 CG LEU A 48 -5.807 4.533 -1.389 1.00 0.00 C ATOM 681 CD1 LEU A 48 -6.922 4.401 -0.361 1.00 0.00 C ATOM 682 CD2 LEU A 48 -5.123 3.182 -1.589 1.00 0.00 C ATOM 0 H LEU A 48 -6.176 6.250 -4.798 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.587 6.733 -2.234 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.343 4.439 -2.889 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -5.733 4.697 -3.530 1.00 0.00 H new ATOM 0 HG LEU A 48 -5.080 5.265 -1.037 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -6.501 4.088 0.594 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -7.421 5.363 -0.240 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -7.644 3.658 -0.700 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -4.687 2.852 -0.646 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.856 2.449 -1.926 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.337 3.279 -2.338 1.00 0.00 H new ATOM 694 N THR A 49 -4.323 6.812 -2.288 1.00 0.00 N ATOM 695 CA THR A 49 -3.141 7.443 -1.651 1.00 0.00 C ATOM 696 C THR A 49 -3.207 7.197 -0.160 1.00 0.00 C ATOM 697 O THR A 49 -4.256 6.995 0.389 1.00 0.00 O ATOM 698 CB THR A 49 -3.105 8.939 -1.926 1.00 0.00 C ATOM 699 OG1 THR A 49 -3.994 9.618 -1.052 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.499 9.196 -3.372 1.00 0.00 C ATOM 0 H THR A 49 -4.102 6.030 -2.904 1.00 0.00 H new ATOM 0 HA THR A 49 -2.234 7.004 -2.068 1.00 0.00 H new ATOM 0 HB THR A 49 -2.095 9.312 -1.754 1.00 0.00 H new ATOM 0 HG1 THR A 49 -4.902 9.272 -1.176 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.474 10.267 -3.571 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.800 8.687 -4.036 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.506 8.818 -3.547 1.00 0.00 H new ATOM 708 N LEU A 50 -2.091 7.171 0.484 1.00 0.00 N ATOM 709 CA LEU A 50 -2.072 6.892 1.943 1.00 0.00 C ATOM 710 C LEU A 50 -1.718 8.167 2.722 1.00 0.00 C ATOM 711 O LEU A 50 -1.372 9.179 2.146 1.00 0.00 O ATOM 712 CB LEU A 50 -1.061 5.749 2.147 1.00 0.00 C ATOM 713 CG LEU A 50 0.096 6.099 3.086 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.470 4.830 3.828 1.00 0.00 C ATOM 715 CD2 LEU A 50 1.300 6.574 2.264 1.00 0.00 C ATOM 0 H LEU A 50 -1.176 7.332 0.064 1.00 0.00 H new ATOM 0 HA LEU A 50 -3.046 6.585 2.324 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -1.586 4.880 2.543 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.654 5.461 1.178 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.193 6.890 3.778 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.294 5.037 4.510 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.390 4.473 4.395 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.775 4.066 3.112 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.123 6.823 2.934 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.612 5.781 1.585 1.00 0.00 H new ATOM 0 HD23 LEU A 50 1.022 7.457 1.688 1.00 0.00 H new ATOM 727 N SER A 51 -1.794 8.123 4.030 1.00 0.00 N ATOM 728 CA SER A 51 -1.455 9.327 4.835 1.00 0.00 C ATOM 729 C SER A 51 -0.112 9.079 5.505 1.00 0.00 C ATOM 730 O SER A 51 0.671 9.983 5.723 1.00 0.00 O ATOM 731 CB SER A 51 -2.493 9.554 5.945 1.00 0.00 C ATOM 732 OG SER A 51 -2.768 10.943 6.062 1.00 0.00 O ATOM 0 H SER A 51 -2.076 7.305 4.570 1.00 0.00 H new ATOM 0 HA SER A 51 -1.433 10.197 4.179 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.409 9.009 5.717 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.119 9.166 6.892 1.00 0.00 H new ATOM 0 HG SER A 51 -3.431 11.087 6.769 1.00 0.00 H new ATOM 738 N HIS A 52 0.144 7.851 5.855 1.00 0.00 N ATOM 739 CA HIS A 52 1.417 7.521 6.538 1.00 0.00 C ATOM 740 C HIS A 52 1.614 6.008 6.554 1.00 0.00 C ATOM 741 O HIS A 52 0.690 5.245 6.356 1.00 0.00 O ATOM 742 CB HIS A 52 1.335 8.014 7.978 1.00 0.00 C ATOM 743 CG HIS A 52 0.283 7.215 8.702 1.00 0.00 C ATOM 744 ND1 HIS A 52 0.537 6.591 9.914 1.00 0.00 N ATOM 745 CD2 HIS A 52 -1.020 6.896 8.382 1.00 0.00 C ATOM 746 CE1 HIS A 52 -0.582 5.935 10.274 1.00 0.00 C ATOM 747 NE2 HIS A 52 -1.558 6.091 9.379 1.00 0.00 N ATOM 0 H HIS A 52 -0.479 7.060 5.695 1.00 0.00 H new ATOM 0 HA HIS A 52 2.248 7.993 6.014 1.00 0.00 H new ATOM 0 HB2 HIS A 52 2.301 7.902 8.471 1.00 0.00 H new ATOM 0 HB3 HIS A 52 1.086 9.075 8.001 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.542 7.221 7.494 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -0.678 5.353 11.179 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -2.500 5.702 9.418 1.00 0.00 H new ATOM 755 N PHE A 53 2.809 5.574 6.808 1.00 0.00 N ATOM 756 CA PHE A 53 3.077 4.111 6.860 1.00 0.00 C ATOM 757 C PHE A 53 2.540 3.543 8.177 1.00 0.00 C ATOM 758 O PHE A 53 1.955 4.247 8.977 1.00 0.00 O ATOM 759 CB PHE A 53 4.584 3.867 6.784 1.00 0.00 C ATOM 760 CG PHE A 53 5.064 4.110 5.376 1.00 0.00 C ATOM 761 CD1 PHE A 53 4.995 5.394 4.827 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.579 3.050 4.621 1.00 0.00 C ATOM 763 CE1 PHE A 53 5.440 5.621 3.520 1.00 0.00 C ATOM 764 CE2 PHE A 53 6.026 3.276 3.314 1.00 0.00 C ATOM 765 CZ PHE A 53 5.957 4.562 2.763 1.00 0.00 C ATOM 0 H PHE A 53 3.619 6.169 6.983 1.00 0.00 H new ATOM 0 HA PHE A 53 2.584 3.621 6.020 1.00 0.00 H new ATOM 0 HB2 PHE A 53 5.105 4.528 7.476 1.00 0.00 H new ATOM 0 HB3 PHE A 53 4.813 2.845 7.086 1.00 0.00 H new ATOM 0 HD1 PHE A 53 4.598 6.211 5.412 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.631 2.059 5.046 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.385 6.612 3.095 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.424 2.459 2.730 1.00 0.00 H new ATOM 0 HZ PHE A 53 6.302 4.737 1.755 1.00 0.00 H new ATOM 775 N GLY A 54 2.735 2.275 8.403 1.00 0.00 N ATOM 776 CA GLY A 54 2.241 1.650 9.662 1.00 0.00 C ATOM 777 C GLY A 54 0.721 1.504 9.600 1.00 0.00 C ATOM 778 O GLY A 54 0.106 1.721 8.576 1.00 0.00 O ATOM 0 H GLY A 54 3.218 1.641 7.767 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.705 0.674 9.801 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.523 2.262 10.519 1.00 0.00 H new ATOM 782 N LYS A 55 0.111 1.151 10.695 1.00 0.00 N ATOM 783 CA LYS A 55 -1.373 1.006 10.704 1.00 0.00 C ATOM 784 C LYS A 55 -2.017 2.336 11.107 1.00 0.00 C ATOM 785 O LYS A 55 -1.704 2.900 12.136 1.00 0.00 O ATOM 786 CB LYS A 55 -1.802 -0.085 11.696 1.00 0.00 C ATOM 787 CG LYS A 55 -0.592 -0.910 12.141 1.00 0.00 C ATOM 788 CD LYS A 55 -1.072 -2.160 12.883 1.00 0.00 C ATOM 789 CE LYS A 55 -2.000 -1.751 14.029 1.00 0.00 C ATOM 790 NZ LYS A 55 -1.691 -2.570 15.236 1.00 0.00 N ATOM 0 H LYS A 55 0.573 0.957 11.583 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.700 0.723 9.703 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.278 0.371 12.564 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.543 -0.736 11.232 1.00 0.00 H new ATOM 0 HG2 LYS A 55 0.006 -1.195 11.275 1.00 0.00 H new ATOM 0 HG3 LYS A 55 0.050 -0.313 12.789 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -1.597 -2.824 12.196 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -0.218 -2.714 13.273 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -1.873 -0.692 14.253 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -3.040 -1.893 13.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -2.322 -2.292 16.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -1.833 -3.577 15.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -0.702 -2.413 15.518 1.00 0.00 H new ATOM 804 N CYS A 56 -2.916 2.838 10.305 1.00 0.00 N ATOM 805 CA CYS A 56 -3.582 4.127 10.645 1.00 0.00 C ATOM 806 C CYS A 56 -4.264 4.004 12.010 1.00 0.00 C ATOM 807 O CYS A 56 -5.144 3.169 12.138 1.00 0.00 O ATOM 808 CB CYS A 56 -4.630 4.452 9.579 1.00 0.00 C ATOM 809 SG CYS A 56 -4.356 6.129 8.955 1.00 0.00 S ATOM 810 OXT CYS A 56 -3.894 4.748 12.904 1.00 0.00 O ATOM 0 H CYS A 56 -3.218 2.411 9.429 1.00 0.00 H new ATOM 0 HA CYS A 56 -2.839 4.924 10.681 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -4.568 3.734 8.762 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -5.632 4.369 10.001 1.00 0.00 H new