USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 436 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 ASN : amide:sc= 0.238 X(o=0.49,f=0.64) USER MOD Set 1.2: A 47 THR OG1 : rot 180:sc= 0.249 USER MOD Set 2.1: A 11 SER OG : rot 78:sc= 0.141 USER MOD Set 2.2: A 15 LYS NZ :NH3+ 172:sc= -0.343 (180deg=-0.567) USER MOD Set 3.1: A 3 GLN : amide:sc= -0.998! C(o=0.33!,f=-0.89!) USER MOD Set 3.2: A 5 ASN : amide:sc= 1.33 K(o=0.33,f=-0.89) USER MOD Single : A 1 ALA N :NH3+ -179:sc= 0.422 (180deg=0.421) USER MOD Single : A 16 HIS : no HE2:sc= 0.153 K(o=0.15,f=-3!) USER MOD Single : A 20 GLN : amide:sc= 0.799 K(o=0.8,f=-0.72) USER MOD Single : A 23 GLN : amide:sc= 0.654 K(o=0.65,f=0) USER MOD Single : A 24 THR OG1 : rot -72:sc= 1.46 USER MOD Single : A 26 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0499) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0533) USER MOD Single : A 31 ASN : amide:sc= 0.661 K(o=0.66,f=-1.4) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.36 USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.267 X(o=-0.27,f=-0.72) USER MOD Single : A 52 LYS NZ :NH3+ 179:sc= 0.584 (180deg=0.575) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -6.227 -13.219 5.476 1.00 0.00 N ATOM 2 CA ALA A 1 -5.714 -14.403 4.762 1.00 0.00 C ATOM 3 C ALA A 1 -4.234 -14.656 5.063 1.00 0.00 C ATOM 4 O ALA A 1 -3.584 -13.842 5.718 1.00 0.00 O ATOM 5 CB ALA A 1 -5.964 -14.272 3.256 1.00 0.00 C ATOM 0 H1 ALA A 1 -7.236 -13.093 5.259 1.00 0.00 H new ATOM 0 H2 ALA A 1 -6.108 -13.353 6.500 1.00 0.00 H new ATOM 0 H3 ALA A 1 -5.699 -12.375 5.173 1.00 0.00 H new ATOM 0 HA ALA A 1 -6.262 -15.273 5.125 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.579 -15.155 2.745 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -7.035 -14.184 3.071 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -5.456 -13.384 2.879 1.00 0.00 H new ATOM 13 N ARG A 2 -3.716 -15.794 4.581 1.00 0.00 N ATOM 14 CA ARG A 2 -2.320 -16.196 4.703 1.00 0.00 C ATOM 15 C ARG A 2 -1.659 -16.173 3.324 1.00 0.00 C ATOM 16 O ARG A 2 -0.615 -15.547 3.148 1.00 0.00 O ATOM 17 CB ARG A 2 -2.254 -17.585 5.356 1.00 0.00 C ATOM 18 CG ARG A 2 -0.809 -18.080 5.501 1.00 0.00 C ATOM 19 CD ARG A 2 -0.712 -19.327 6.388 1.00 0.00 C ATOM 20 NE ARG A 2 -1.402 -20.487 5.804 1.00 0.00 N ATOM 21 CZ ARG A 2 -2.633 -20.926 6.123 1.00 0.00 C ATOM 22 NH1 ARG A 2 -3.414 -20.258 6.984 1.00 0.00 N ATOM 23 NH2 ARG A 2 -3.090 -22.056 5.568 1.00 0.00 N ATOM 0 H ARG A 2 -4.282 -16.479 4.080 1.00 0.00 H new ATOM 0 HA ARG A 2 -1.773 -15.500 5.339 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -2.725 -17.547 6.338 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -2.823 -18.296 4.756 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -0.403 -18.305 4.515 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -0.195 -17.285 5.925 1.00 0.00 H new ATOM 0 HD2 ARG A 2 0.337 -19.575 6.548 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -1.140 -19.108 7.366 1.00 0.00 H new ATOM 0 HE ARG A 2 -0.898 -21.010 5.087 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -3.078 -19.396 7.414 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -4.344 -20.612 7.209 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -2.506 -22.574 4.911 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -4.022 -22.399 5.802 1.00 0.00 H new ATOM 37 N GLN A 3 -2.278 -16.858 2.355 1.00 0.00 N ATOM 38 CA GLN A 3 -1.854 -16.923 0.961 1.00 0.00 C ATOM 39 C GLN A 3 -2.876 -16.200 0.080 1.00 0.00 C ATOM 40 O GLN A 3 -3.813 -15.588 0.591 1.00 0.00 O ATOM 41 CB GLN A 3 -1.627 -18.388 0.541 1.00 0.00 C ATOM 42 CG GLN A 3 -2.890 -19.265 0.538 1.00 0.00 C ATOM 43 CD GLN A 3 -3.380 -19.589 1.947 1.00 0.00 C ATOM 44 OE1 GLN A 3 -4.351 -19.004 2.420 1.00 0.00 O ATOM 45 NE2 GLN A 3 -2.701 -20.512 2.628 1.00 0.00 N ATOM 0 H GLN A 3 -3.122 -17.403 2.533 1.00 0.00 H new ATOM 0 HA GLN A 3 -0.899 -16.412 0.834 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -1.191 -18.401 -0.458 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -0.894 -18.834 1.214 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -3.682 -18.754 -0.010 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -2.682 -20.194 0.006 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -1.900 -20.975 2.199 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -2.983 -20.755 3.578 1.00 0.00 H new ATOM 54 N GLU A 4 -2.693 -16.266 -1.245 1.00 0.00 N ATOM 55 CA GLU A 4 -3.560 -15.623 -2.221 1.00 0.00 C ATOM 56 C GLU A 4 -4.996 -16.129 -2.061 1.00 0.00 C ATOM 57 O GLU A 4 -5.258 -17.314 -2.259 1.00 0.00 O ATOM 58 CB GLU A 4 -3.064 -15.892 -3.651 1.00 0.00 C ATOM 59 CG GLU A 4 -1.728 -15.212 -3.993 1.00 0.00 C ATOM 60 CD GLU A 4 -0.498 -15.862 -3.357 1.00 0.00 C ATOM 61 OE1 GLU A 4 -0.584 -17.057 -2.997 1.00 0.00 O ATOM 62 OE2 GLU A 4 0.521 -15.147 -3.249 1.00 0.00 O ATOM 0 H GLU A 4 -1.921 -16.780 -1.669 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.538 -14.548 -2.045 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.957 -16.968 -3.790 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -3.823 -15.553 -4.357 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -1.603 -15.212 -5.076 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.775 -14.170 -3.677 1.00 0.00 H new ATOM 69 N ASN A 5 -5.916 -15.225 -1.705 1.00 0.00 N ATOM 70 CA ASN A 5 -7.338 -15.495 -1.559 1.00 0.00 C ATOM 71 C ASN A 5 -8.121 -14.294 -2.096 1.00 0.00 C ATOM 72 O ASN A 5 -7.611 -13.174 -2.061 1.00 0.00 O ATOM 73 CB ASN A 5 -7.685 -15.719 -0.080 1.00 0.00 C ATOM 74 CG ASN A 5 -7.296 -17.112 0.407 1.00 0.00 C ATOM 75 OD1 ASN A 5 -8.090 -18.045 0.317 1.00 0.00 O ATOM 76 ND2 ASN A 5 -6.082 -17.257 0.935 1.00 0.00 N ATOM 0 H ASN A 5 -5.675 -14.254 -1.505 1.00 0.00 H new ATOM 0 HA ASN A 5 -7.600 -16.394 -2.117 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -7.176 -14.970 0.527 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -8.755 -15.573 0.065 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -5.783 -18.168 1.283 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -5.452 -16.457 0.992 1.00 0.00 H new ATOM 83 N PRO A 6 -9.358 -14.504 -2.580 1.00 0.00 N ATOM 84 CA PRO A 6 -10.245 -13.434 -3.007 1.00 0.00 C ATOM 85 C PRO A 6 -10.797 -12.722 -1.768 1.00 0.00 C ATOM 86 O PRO A 6 -11.912 -12.990 -1.323 1.00 0.00 O ATOM 87 CB PRO A 6 -11.329 -14.131 -3.833 1.00 0.00 C ATOM 88 CG PRO A 6 -11.439 -15.506 -3.174 1.00 0.00 C ATOM 89 CD PRO A 6 -9.996 -15.800 -2.761 1.00 0.00 C ATOM 0 HA PRO A 6 -9.758 -12.663 -3.604 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -12.274 -13.590 -3.796 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -11.048 -14.209 -4.883 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -12.110 -15.491 -2.315 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -11.823 -16.256 -3.865 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -9.965 -16.382 -1.840 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -9.483 -16.384 -3.525 1.00 0.00 H new ATOM 97 N CYS A 7 -9.990 -11.817 -1.207 1.00 0.00 N ATOM 98 CA CYS A 7 -10.281 -11.111 0.027 1.00 0.00 C ATOM 99 C CYS A 7 -11.496 -10.196 -0.122 1.00 0.00 C ATOM 100 O CYS A 7 -11.752 -9.659 -1.199 1.00 0.00 O ATOM 101 CB CYS A 7 -9.056 -10.283 0.410 1.00 0.00 C ATOM 102 SG CYS A 7 -7.588 -11.222 0.901 1.00 0.00 S ATOM 0 H CYS A 7 -9.094 -11.554 -1.616 1.00 0.00 H new ATOM 0 HA CYS A 7 -10.512 -11.840 0.804 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.791 -9.649 -0.436 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.331 -9.621 1.231 1.00 0.00 H new ATOM 107 N GLY A 8 -12.233 -10.009 0.980 1.00 0.00 N ATOM 108 CA GLY A 8 -13.362 -9.099 1.042 1.00 0.00 C ATOM 109 C GLY A 8 -12.892 -7.643 0.995 1.00 0.00 C ATOM 110 O GLY A 8 -11.714 -7.363 1.221 1.00 0.00 O ATOM 0 H GLY A 8 -12.053 -10.495 1.858 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -14.038 -9.294 0.210 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -13.926 -9.274 1.958 1.00 0.00 H new ATOM 114 N PRO A 9 -13.802 -6.706 0.696 1.00 0.00 N ATOM 115 CA PRO A 9 -13.477 -5.304 0.502 1.00 0.00 C ATOM 116 C PRO A 9 -13.131 -4.631 1.830 1.00 0.00 C ATOM 117 O PRO A 9 -13.878 -4.740 2.801 1.00 0.00 O ATOM 118 CB PRO A 9 -14.722 -4.686 -0.140 1.00 0.00 C ATOM 119 CG PRO A 9 -15.863 -5.578 0.352 1.00 0.00 C ATOM 120 CD PRO A 9 -15.211 -6.957 0.457 1.00 0.00 C ATOM 0 HA PRO A 9 -12.599 -5.172 -0.130 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -14.861 -3.650 0.170 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -14.654 -4.686 -1.228 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -16.250 -5.242 1.314 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -16.701 -5.581 -0.345 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -15.649 -7.537 1.269 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -15.357 -7.530 -0.458 1.00 0.00 H new ATOM 128 N CYS A 10 -11.993 -3.928 1.858 1.00 0.00 N ATOM 129 CA CYS A 10 -11.541 -3.161 3.011 1.00 0.00 C ATOM 130 C CYS A 10 -12.481 -1.982 3.252 1.00 0.00 C ATOM 131 O CYS A 10 -13.061 -1.857 4.329 1.00 0.00 O ATOM 132 CB CYS A 10 -10.111 -2.661 2.779 1.00 0.00 C ATOM 133 SG CYS A 10 -8.872 -3.953 2.501 1.00 0.00 S ATOM 0 H CYS A 10 -11.354 -3.879 1.064 1.00 0.00 H new ATOM 0 HA CYS A 10 -11.549 -3.803 3.892 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -10.113 -1.992 1.918 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -9.807 -2.069 3.642 1.00 0.00 H new ATOM 138 N SER A 11 -12.624 -1.115 2.242 1.00 0.00 N ATOM 139 CA SER A 11 -13.475 0.061 2.303 1.00 0.00 C ATOM 140 C SER A 11 -14.936 -0.333 2.100 1.00 0.00 C ATOM 141 O SER A 11 -15.234 -1.281 1.375 1.00 0.00 O ATOM 142 CB SER A 11 -13.041 1.063 1.226 1.00 0.00 C ATOM 143 OG SER A 11 -13.215 0.517 -0.063 1.00 0.00 O ATOM 0 H SER A 11 -12.141 -1.220 1.350 1.00 0.00 H new ATOM 0 HA SER A 11 -13.376 0.524 3.285 1.00 0.00 H new ATOM 0 HB2 SER A 11 -13.623 1.980 1.320 1.00 0.00 H new ATOM 0 HB3 SER A 11 -11.995 1.333 1.374 1.00 0.00 H new ATOM 0 HG SER A 11 -14.162 0.561 -0.312 1.00 0.00 H new ATOM 149 N GLU A 12 -15.846 0.430 2.715 1.00 0.00 N ATOM 150 CA GLU A 12 -17.276 0.332 2.454 1.00 0.00 C ATOM 151 C GLU A 12 -17.612 0.750 1.015 1.00 0.00 C ATOM 152 O GLU A 12 -18.668 0.385 0.502 1.00 0.00 O ATOM 153 CB GLU A 12 -18.048 1.175 3.480 1.00 0.00 C ATOM 154 CG GLU A 12 -17.767 2.681 3.364 1.00 0.00 C ATOM 155 CD GLU A 12 -18.492 3.460 4.457 1.00 0.00 C ATOM 156 OE1 GLU A 12 -19.657 3.840 4.207 1.00 0.00 O ATOM 157 OE2 GLU A 12 -17.870 3.661 5.522 1.00 0.00 O ATOM 0 H GLU A 12 -15.604 1.135 3.411 1.00 0.00 H new ATOM 0 HA GLU A 12 -17.581 -0.709 2.559 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -19.116 1.001 3.353 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -17.788 0.840 4.484 1.00 0.00 H new ATOM 0 HG2 GLU A 12 -16.694 2.861 3.435 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -18.086 3.039 2.385 1.00 0.00 H new ATOM 164 N ARG A 13 -16.720 1.518 0.374 1.00 0.00 N ATOM 165 CA ARG A 13 -16.914 2.086 -0.950 1.00 0.00 C ATOM 166 C ARG A 13 -16.410 1.123 -2.024 1.00 0.00 C ATOM 167 O ARG A 13 -15.673 0.181 -1.732 1.00 0.00 O ATOM 168 CB ARG A 13 -16.149 3.413 -1.055 1.00 0.00 C ATOM 169 CG ARG A 13 -16.422 4.349 0.128 1.00 0.00 C ATOM 170 CD ARG A 13 -15.748 5.705 -0.096 1.00 0.00 C ATOM 171 NE ARG A 13 -15.731 6.496 1.142 1.00 0.00 N ATOM 172 CZ ARG A 13 -14.815 6.381 2.119 1.00 0.00 C ATOM 173 NH1 ARG A 13 -13.823 5.483 2.037 1.00 0.00 N ATOM 174 NH2 ARG A 13 -14.889 7.178 3.193 1.00 0.00 N ATOM 0 H ARG A 13 -15.818 1.763 0.783 1.00 0.00 H new ATOM 0 HA ARG A 13 -17.979 2.259 -1.105 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -15.080 3.208 -1.111 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -16.426 3.915 -1.982 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -17.496 4.486 0.251 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -16.051 3.899 1.049 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -14.728 5.554 -0.449 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -16.277 6.254 -0.875 1.00 0.00 H new ATOM 0 HE ARG A 13 -16.471 7.186 1.270 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -13.754 4.872 1.223 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -13.137 5.411 2.789 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -15.637 7.867 3.266 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -14.197 7.096 3.938 1.00 0.00 H new ATOM 188 N ARG A 14 -16.799 1.393 -3.276 1.00 0.00 N ATOM 189 CA ARG A 14 -16.327 0.672 -4.447 1.00 0.00 C ATOM 190 C ARG A 14 -14.902 1.129 -4.755 1.00 0.00 C ATOM 191 O ARG A 14 -14.702 2.048 -5.545 1.00 0.00 O ATOM 192 CB ARG A 14 -17.279 0.913 -5.631 1.00 0.00 C ATOM 193 CG ARG A 14 -18.737 0.518 -5.348 1.00 0.00 C ATOM 194 CD ARG A 14 -18.895 -0.962 -4.983 1.00 0.00 C ATOM 195 NE ARG A 14 -20.313 -1.329 -4.887 1.00 0.00 N ATOM 196 CZ ARG A 14 -20.766 -2.555 -4.578 1.00 0.00 C ATOM 197 NH1 ARG A 14 -19.914 -3.558 -4.323 1.00 0.00 N ATOM 198 NH2 ARG A 14 -22.086 -2.778 -4.524 1.00 0.00 N ATOM 0 H ARG A 14 -17.463 2.134 -3.499 1.00 0.00 H new ATOM 0 HA ARG A 14 -16.315 -0.402 -4.260 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -17.245 1.968 -5.903 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -16.921 0.350 -6.493 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -19.122 1.131 -4.533 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -19.344 0.737 -6.226 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -18.405 -1.581 -5.735 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -18.398 -1.162 -4.033 1.00 0.00 H new ATOM 0 HE ARG A 14 -21.004 -0.601 -5.068 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -18.908 -3.395 -4.362 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -20.272 -4.484 -4.090 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -22.740 -2.019 -4.717 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -22.437 -3.707 -4.290 1.00 0.00 H new ATOM 212 N LYS A 15 -13.920 0.494 -4.102 1.00 0.00 N ATOM 213 CA LYS A 15 -12.521 0.897 -4.127 1.00 0.00 C ATOM 214 C LYS A 15 -11.900 0.955 -5.525 1.00 0.00 C ATOM 215 O LYS A 15 -12.390 0.359 -6.482 1.00 0.00 O ATOM 216 CB LYS A 15 -11.689 0.007 -3.205 1.00 0.00 C ATOM 217 CG LYS A 15 -11.719 -1.472 -3.602 1.00 0.00 C ATOM 218 CD LYS A 15 -10.781 -2.294 -2.711 1.00 0.00 C ATOM 219 CE LYS A 15 -11.104 -2.202 -1.214 1.00 0.00 C ATOM 220 NZ LYS A 15 -12.535 -2.417 -0.948 1.00 0.00 N ATOM 0 H LYS A 15 -14.088 -0.334 -3.530 1.00 0.00 H new ATOM 0 HA LYS A 15 -12.508 1.924 -3.761 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -10.656 0.356 -3.209 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -12.056 0.110 -2.184 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -12.736 -1.855 -3.518 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -11.423 -1.579 -4.646 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -10.827 -3.339 -3.019 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -9.756 -1.959 -2.873 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -10.518 -2.943 -0.670 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -10.808 -1.223 -0.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -12.691 -2.482 0.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -13.083 -1.621 -1.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -12.844 -3.300 -1.402 1.00 0.00 H new ATOM 234 N HIS A 16 -10.794 1.701 -5.593 1.00 0.00 N ATOM 235 CA HIS A 16 -9.955 1.965 -6.756 1.00 0.00 C ATOM 236 C HIS A 16 -8.770 2.812 -6.282 1.00 0.00 C ATOM 237 O HIS A 16 -7.633 2.564 -6.675 1.00 0.00 O ATOM 238 CB HIS A 16 -10.736 2.641 -7.896 1.00 0.00 C ATOM 239 CG HIS A 16 -11.597 3.805 -7.475 1.00 0.00 C ATOM 240 ND1 HIS A 16 -12.854 3.627 -6.922 1.00 0.00 N ATOM 241 CD2 HIS A 16 -11.419 5.167 -7.530 1.00 0.00 C ATOM 242 CE1 HIS A 16 -13.345 4.840 -6.629 1.00 0.00 C ATOM 243 NE2 HIS A 16 -12.517 5.827 -6.980 1.00 0.00 N ATOM 0 H HIS A 16 -10.436 2.174 -4.763 1.00 0.00 H new ATOM 0 HA HIS A 16 -9.597 1.027 -7.179 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -10.026 2.987 -8.648 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -11.369 1.894 -8.375 1.00 0.00 H new ATOM 0 HD1 HIS A 16 -13.322 2.734 -6.766 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -10.549 5.658 -7.942 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -14.305 5.001 -6.161 1.00 0.00 H new ATOM 251 N LEU A 17 -9.046 3.790 -5.406 1.00 0.00 N ATOM 252 CA LEU A 17 -8.041 4.551 -4.677 1.00 0.00 C ATOM 253 C LEU A 17 -7.192 3.618 -3.804 1.00 0.00 C ATOM 254 O LEU A 17 -5.994 3.845 -3.643 1.00 0.00 O ATOM 255 CB LEU A 17 -8.727 5.603 -3.791 1.00 0.00 C ATOM 256 CG LEU A 17 -9.581 6.617 -4.571 1.00 0.00 C ATOM 257 CD1 LEU A 17 -10.435 7.429 -3.595 1.00 0.00 C ATOM 258 CD2 LEU A 17 -8.718 7.570 -5.407 1.00 0.00 C ATOM 0 H LEU A 17 -10.000 4.074 -5.185 1.00 0.00 H new ATOM 0 HA LEU A 17 -7.391 5.049 -5.396 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -9.360 5.094 -3.064 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.965 6.142 -3.228 1.00 0.00 H new ATOM 0 HG LEU A 17 -10.219 6.056 -5.254 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -11.039 8.147 -4.150 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -11.089 6.758 -3.039 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -9.786 7.962 -2.900 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -9.361 8.269 -5.941 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -8.047 8.124 -4.750 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -8.132 6.995 -6.124 1.00 0.00 H new ATOM 270 N PHE A 18 -7.815 2.566 -3.251 1.00 0.00 N ATOM 271 CA PHE A 18 -7.151 1.566 -2.431 1.00 0.00 C ATOM 272 C PHE A 18 -6.630 0.448 -3.329 1.00 0.00 C ATOM 273 O PHE A 18 -7.342 -0.009 -4.223 1.00 0.00 O ATOM 274 CB PHE A 18 -8.118 0.954 -1.409 1.00 0.00 C ATOM 275 CG PHE A 18 -8.804 1.928 -0.470 1.00 0.00 C ATOM 276 CD1 PHE A 18 -9.944 2.637 -0.894 1.00 0.00 C ATOM 277 CD2 PHE A 18 -8.361 2.052 0.860 1.00 0.00 C ATOM 278 CE1 PHE A 18 -10.594 3.520 -0.015 1.00 0.00 C ATOM 279 CE2 PHE A 18 -9.006 2.943 1.736 1.00 0.00 C ATOM 280 CZ PHE A 18 -10.115 3.687 1.297 1.00 0.00 C ATOM 0 H PHE A 18 -8.813 2.392 -3.369 1.00 0.00 H new ATOM 0 HA PHE A 18 -6.334 2.052 -1.898 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -8.886 0.402 -1.951 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -7.568 0.229 -0.809 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -10.320 2.502 -1.897 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -7.525 1.463 1.208 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -11.462 4.071 -0.347 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -8.648 3.056 2.749 1.00 0.00 H new ATOM 0 HZ PHE A 18 -10.598 4.385 1.965 1.00 0.00 H new ATOM 290 N VAL A 19 -5.398 0.005 -3.063 1.00 0.00 N ATOM 291 CA VAL A 19 -4.805 -1.187 -3.649 1.00 0.00 C ATOM 292 C VAL A 19 -4.751 -2.249 -2.549 1.00 0.00 C ATOM 293 O VAL A 19 -4.289 -1.968 -1.443 1.00 0.00 O ATOM 294 CB VAL A 19 -3.430 -0.879 -4.275 1.00 0.00 C ATOM 295 CG1 VAL A 19 -3.614 -0.045 -5.549 1.00 0.00 C ATOM 296 CG2 VAL A 19 -2.459 -0.144 -3.340 1.00 0.00 C ATOM 0 H VAL A 19 -4.773 0.484 -2.415 1.00 0.00 H new ATOM 0 HA VAL A 19 -5.406 -1.563 -4.477 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.983 -1.849 -4.492 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -2.639 0.170 -5.987 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -4.219 -0.602 -6.264 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -4.115 0.891 -5.302 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -1.517 0.033 -3.860 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -2.893 0.810 -3.041 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -2.276 -0.752 -2.454 1.00 0.00 H new ATOM 306 N GLN A 20 -5.258 -3.452 -2.850 1.00 0.00 N ATOM 307 CA GLN A 20 -5.425 -4.540 -1.895 1.00 0.00 C ATOM 308 C GLN A 20 -4.425 -5.658 -2.177 1.00 0.00 C ATOM 309 O GLN A 20 -4.151 -5.971 -3.334 1.00 0.00 O ATOM 310 CB GLN A 20 -6.871 -5.050 -1.954 1.00 0.00 C ATOM 311 CG GLN A 20 -7.131 -6.119 -0.880 1.00 0.00 C ATOM 312 CD GLN A 20 -8.618 -6.339 -0.609 1.00 0.00 C ATOM 313 OE1 GLN A 20 -9.480 -5.845 -1.333 1.00 0.00 O ATOM 314 NE2 GLN A 20 -8.922 -7.084 0.453 1.00 0.00 N ATOM 0 H GLN A 20 -5.569 -3.695 -3.790 1.00 0.00 H new ATOM 0 HA GLN A 20 -5.227 -4.175 -0.887 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -7.559 -4.216 -1.814 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -7.072 -5.467 -2.941 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -6.681 -7.060 -1.195 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -6.638 -5.824 0.046 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -8.178 -7.477 1.030 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -9.898 -7.261 0.689 1.00 0.00 H new ATOM 323 N ASP A 21 -3.896 -6.260 -1.105 1.00 0.00 N ATOM 324 CA ASP A 21 -2.987 -7.391 -1.166 1.00 0.00 C ATOM 325 C ASP A 21 -3.804 -8.660 -0.908 1.00 0.00 C ATOM 326 O ASP A 21 -4.338 -8.799 0.190 1.00 0.00 O ATOM 327 CB ASP A 21 -1.901 -7.214 -0.098 1.00 0.00 C ATOM 328 CG ASP A 21 -1.038 -8.465 0.039 1.00 0.00 C ATOM 329 OD1 ASP A 21 -0.432 -8.867 -0.978 1.00 0.00 O ATOM 330 OD2 ASP A 21 -1.009 -9.005 1.165 1.00 0.00 O ATOM 0 H ASP A 21 -4.099 -5.960 -0.151 1.00 0.00 H new ATOM 0 HA ASP A 21 -2.502 -7.461 -2.140 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -1.271 -6.363 -0.357 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -2.367 -6.986 0.861 1.00 0.00 H new ATOM 335 N PRO A 22 -3.915 -9.593 -1.869 1.00 0.00 N ATOM 336 CA PRO A 22 -4.739 -10.787 -1.725 1.00 0.00 C ATOM 337 C PRO A 22 -4.135 -11.817 -0.761 1.00 0.00 C ATOM 338 O PRO A 22 -4.778 -12.827 -0.485 1.00 0.00 O ATOM 339 CB PRO A 22 -4.865 -11.355 -3.141 1.00 0.00 C ATOM 340 CG PRO A 22 -3.545 -10.946 -3.789 1.00 0.00 C ATOM 341 CD PRO A 22 -3.277 -9.571 -3.176 1.00 0.00 C ATOM 0 HA PRO A 22 -5.707 -10.541 -1.288 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -4.993 -12.437 -3.133 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -5.722 -10.937 -3.670 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -2.747 -11.653 -3.561 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -3.626 -10.896 -4.875 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -2.207 -9.384 -3.086 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -3.688 -8.777 -3.799 1.00 0.00 H new ATOM 349 N GLN A 23 -2.922 -11.573 -0.242 1.00 0.00 N ATOM 350 CA GLN A 23 -2.196 -12.526 0.582 1.00 0.00 C ATOM 351 C GLN A 23 -2.577 -12.340 2.049 1.00 0.00 C ATOM 352 O GLN A 23 -2.845 -13.321 2.736 1.00 0.00 O ATOM 353 CB GLN A 23 -0.685 -12.355 0.390 1.00 0.00 C ATOM 354 CG GLN A 23 -0.268 -12.575 -1.067 1.00 0.00 C ATOM 355 CD GLN A 23 1.221 -12.302 -1.255 1.00 0.00 C ATOM 356 OE1 GLN A 23 2.022 -13.228 -1.353 1.00 0.00 O ATOM 357 NE2 GLN A 23 1.596 -11.022 -1.305 1.00 0.00 N ATOM 0 H GLN A 23 -2.421 -10.697 -0.389 1.00 0.00 H new ATOM 0 HA GLN A 23 -2.466 -13.537 0.276 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -0.390 -11.354 0.705 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -0.155 -13.060 1.030 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -0.494 -13.599 -1.363 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -0.847 -11.920 -1.718 1.00 0.00 H new ATOM 0 HE21 GLN A 23 0.899 -10.283 -1.220 1.00 0.00 H new ATOM 0 HE22 GLN A 23 2.580 -10.783 -1.429 1.00 0.00 H new ATOM 366 N THR A 24 -2.611 -11.086 2.518 1.00 0.00 N ATOM 367 CA THR A 24 -2.996 -10.727 3.879 1.00 0.00 C ATOM 368 C THR A 24 -4.446 -10.238 3.942 1.00 0.00 C ATOM 369 O THR A 24 -5.098 -10.432 4.965 1.00 0.00 O ATOM 370 CB THR A 24 -2.059 -9.642 4.427 1.00 0.00 C ATOM 371 OG1 THR A 24 -2.156 -8.465 3.652 1.00 0.00 O ATOM 372 CG2 THR A 24 -0.603 -10.117 4.474 1.00 0.00 C ATOM 0 H THR A 24 -2.365 -10.279 1.945 1.00 0.00 H new ATOM 0 HA THR A 24 -2.913 -11.624 4.493 1.00 0.00 H new ATOM 0 HB THR A 24 -2.375 -9.428 5.448 1.00 0.00 H new ATOM 0 HG1 THR A 24 -1.731 -8.611 2.781 1.00 0.00 H new ATOM 0 HG21 THR A 24 0.027 -9.320 4.868 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.526 -10.992 5.119 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.273 -10.378 3.468 1.00 0.00 H new ATOM 380 N CYS A 25 -4.918 -9.589 2.865 1.00 0.00 N ATOM 381 CA CYS A 25 -6.173 -8.847 2.743 1.00 0.00 C ATOM 382 C CYS A 25 -6.029 -7.388 3.181 1.00 0.00 C ATOM 383 O CYS A 25 -7.009 -6.648 3.130 1.00 0.00 O ATOM 384 CB CYS A 25 -7.372 -9.528 3.426 1.00 0.00 C ATOM 385 SG CYS A 25 -7.722 -11.241 2.944 1.00 0.00 S ATOM 0 H CYS A 25 -4.388 -9.571 1.994 1.00 0.00 H new ATOM 0 HA CYS A 25 -6.399 -8.852 1.677 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -7.208 -9.505 4.503 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -8.261 -8.930 3.226 1.00 0.00 H new ATOM 390 N LYS A 26 -4.826 -6.957 3.586 1.00 0.00 N ATOM 391 CA LYS A 26 -4.565 -5.570 3.933 1.00 0.00 C ATOM 392 C LYS A 26 -4.688 -4.692 2.686 1.00 0.00 C ATOM 393 O LYS A 26 -4.296 -5.106 1.594 1.00 0.00 O ATOM 394 CB LYS A 26 -3.170 -5.455 4.563 1.00 0.00 C ATOM 395 CG LYS A 26 -2.853 -4.021 5.004 1.00 0.00 C ATOM 396 CD LYS A 26 -1.521 -3.972 5.761 1.00 0.00 C ATOM 397 CE LYS A 26 -1.104 -2.531 6.076 1.00 0.00 C ATOM 398 NZ LYS A 26 -2.075 -1.851 6.950 1.00 0.00 N ATOM 0 H LYS A 26 -4.013 -7.566 3.679 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.299 -5.224 4.661 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.105 -6.121 5.423 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.420 -5.787 3.845 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.806 -3.368 4.132 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.654 -3.645 5.641 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -1.608 -4.537 6.689 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -0.746 -4.454 5.166 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -0.125 -2.534 6.556 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -1.001 -1.972 5.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -1.713 -0.910 7.206 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.981 -1.749 6.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -2.218 -2.413 7.813 1.00 0.00 H new ATOM 412 N CYS A 27 -5.225 -3.479 2.865 1.00 0.00 N ATOM 413 CA CYS A 27 -5.286 -2.450 1.838 1.00 0.00 C ATOM 414 C CYS A 27 -4.429 -1.257 2.243 1.00 0.00 C ATOM 415 O CYS A 27 -4.214 -1.012 3.429 1.00 0.00 O ATOM 416 CB CYS A 27 -6.729 -1.989 1.616 1.00 0.00 C ATOM 417 SG CYS A 27 -7.835 -3.222 0.896 1.00 0.00 S ATOM 0 H CYS A 27 -5.637 -3.186 3.751 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.906 -2.874 0.909 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -7.142 -1.670 2.573 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -6.717 -1.114 0.967 1.00 0.00 H new ATOM 422 N SER A 28 -3.958 -0.510 1.239 1.00 0.00 N ATOM 423 CA SER A 28 -3.304 0.775 1.415 1.00 0.00 C ATOM 424 C SER A 28 -3.770 1.711 0.306 1.00 0.00 C ATOM 425 O SER A 28 -4.005 1.273 -0.819 1.00 0.00 O ATOM 426 CB SER A 28 -1.784 0.601 1.399 1.00 0.00 C ATOM 427 OG SER A 28 -1.147 1.851 1.562 1.00 0.00 O ATOM 0 H SER A 28 -4.026 -0.795 0.262 1.00 0.00 H new ATOM 0 HA SER A 28 -3.571 1.206 2.380 1.00 0.00 H new ATOM 0 HB2 SER A 28 -1.480 -0.077 2.197 1.00 0.00 H new ATOM 0 HB3 SER A 28 -1.473 0.146 0.459 1.00 0.00 H new ATOM 0 HG SER A 28 -0.175 1.727 1.552 1.00 0.00 H new ATOM 433 N CYS A 29 -3.902 2.999 0.630 1.00 0.00 N ATOM 434 CA CYS A 29 -4.283 4.025 -0.326 1.00 0.00 C ATOM 435 C CYS A 29 -3.098 4.388 -1.215 1.00 0.00 C ATOM 436 O CYS A 29 -2.037 4.764 -0.718 1.00 0.00 O ATOM 437 CB CYS A 29 -4.829 5.252 0.402 1.00 0.00 C ATOM 438 SG CYS A 29 -6.453 4.955 1.136 1.00 0.00 S ATOM 0 H CYS A 29 -3.745 3.356 1.573 1.00 0.00 H new ATOM 0 HA CYS A 29 -5.075 3.636 -0.966 1.00 0.00 H new ATOM 0 HB2 CYS A 29 -4.129 5.548 1.184 1.00 0.00 H new ATOM 0 HB3 CYS A 29 -4.897 6.085 -0.297 1.00 0.00 H new ATOM 443 N LYS A 30 -3.297 4.288 -2.534 1.00 0.00 N ATOM 444 CA LYS A 30 -2.331 4.714 -3.537 1.00 0.00 C ATOM 445 C LYS A 30 -2.068 6.219 -3.414 1.00 0.00 C ATOM 446 O LYS A 30 -0.941 6.669 -3.608 1.00 0.00 O ATOM 447 CB LYS A 30 -2.863 4.340 -4.927 1.00 0.00 C ATOM 448 CG LYS A 30 -1.826 4.596 -6.026 1.00 0.00 C ATOM 449 CD LYS A 30 -2.355 4.099 -7.377 1.00 0.00 C ATOM 450 CE LYS A 30 -1.373 4.391 -8.517 1.00 0.00 C ATOM 451 NZ LYS A 30 -0.104 3.660 -8.355 1.00 0.00 N ATOM 0 H LYS A 30 -4.151 3.901 -2.935 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.378 4.208 -3.382 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -3.148 3.288 -4.935 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -3.764 4.916 -5.137 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -1.602 5.661 -6.084 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -0.893 4.087 -5.782 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.539 3.026 -7.322 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -3.311 4.576 -7.590 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.830 4.117 -9.468 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.172 5.462 -8.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.490 3.806 -9.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.395 4.013 -7.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.300 2.645 -8.241 1.00 0.00 H new ATOM 465 N ASN A 31 -3.111 6.989 -3.078 1.00 0.00 N ATOM 466 CA ASN A 31 -3.012 8.410 -2.802 1.00 0.00 C ATOM 467 C ASN A 31 -2.428 8.590 -1.402 1.00 0.00 C ATOM 468 O ASN A 31 -3.043 8.166 -0.424 1.00 0.00 O ATOM 469 CB ASN A 31 -4.407 9.037 -2.909 1.00 0.00 C ATOM 470 CG ASN A 31 -4.387 10.544 -2.671 1.00 0.00 C ATOM 471 OD1 ASN A 31 -3.332 11.173 -2.664 1.00 0.00 O ATOM 472 ND2 ASN A 31 -5.568 11.131 -2.483 1.00 0.00 N ATOM 0 H ASN A 31 -4.060 6.626 -2.991 1.00 0.00 H new ATOM 0 HA ASN A 31 -2.360 8.906 -3.521 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -4.819 8.833 -3.897 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -5.071 8.566 -2.184 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -5.618 12.138 -2.326 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -6.422 10.574 -2.496 1.00 0.00 H new ATOM 479 N THR A 32 -1.246 9.209 -1.315 1.00 0.00 N ATOM 480 CA THR A 32 -0.524 9.423 -0.068 1.00 0.00 C ATOM 481 C THR A 32 -0.571 10.895 0.341 1.00 0.00 C ATOM 482 O THR A 32 -0.837 11.775 -0.477 1.00 0.00 O ATOM 483 CB THR A 32 0.932 8.956 -0.215 1.00 0.00 C ATOM 484 OG1 THR A 32 1.576 9.670 -1.249 1.00 0.00 O ATOM 485 CG2 THR A 32 1.018 7.452 -0.495 1.00 0.00 C ATOM 0 H THR A 32 -0.759 9.581 -2.130 1.00 0.00 H new ATOM 0 HA THR A 32 -1.006 8.837 0.715 1.00 0.00 H new ATOM 0 HB THR A 32 1.435 9.155 0.731 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.503 9.363 -1.330 1.00 0.00 H new ATOM 0 HG21 THR A 32 2.063 7.159 -0.593 1.00 0.00 H new ATOM 0 HG22 THR A 32 0.563 6.902 0.329 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.489 7.223 -1.420 1.00 0.00 H new ATOM 493 N ASP A 33 -0.276 11.151 1.621 1.00 0.00 N ATOM 494 CA ASP A 33 -0.061 12.488 2.155 1.00 0.00 C ATOM 495 C ASP A 33 1.051 13.205 1.387 1.00 0.00 C ATOM 496 O ASP A 33 0.959 14.409 1.171 1.00 0.00 O ATOM 497 CB ASP A 33 0.254 12.407 3.655 1.00 0.00 C ATOM 498 CG ASP A 33 1.552 11.652 3.939 1.00 0.00 C ATOM 499 OD1 ASP A 33 1.519 10.406 3.838 1.00 0.00 O ATOM 500 OD2 ASP A 33 2.555 12.333 4.245 1.00 0.00 O ATOM 0 H ASP A 33 -0.180 10.417 2.322 1.00 0.00 H new ATOM 0 HA ASP A 33 -0.973 13.072 2.029 1.00 0.00 H new ATOM 0 HB2 ASP A 33 0.327 13.415 4.063 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -0.570 11.914 4.170 1.00 0.00 H new ATOM 505 N SER A 34 2.084 12.466 0.964 1.00 0.00 N ATOM 506 CA SER A 34 3.169 12.984 0.146 1.00 0.00 C ATOM 507 C SER A 34 2.639 13.466 -1.208 1.00 0.00 C ATOM 508 O SER A 34 2.951 14.581 -1.623 1.00 0.00 O ATOM 509 CB SER A 34 4.242 11.903 -0.022 1.00 0.00 C ATOM 510 OG SER A 34 5.338 12.413 -0.751 1.00 0.00 O ATOM 0 H SER A 34 2.184 11.476 1.188 1.00 0.00 H new ATOM 0 HA SER A 34 3.620 13.844 0.642 1.00 0.00 H new ATOM 0 HB2 SER A 34 4.576 11.557 0.956 1.00 0.00 H new ATOM 0 HB3 SER A 34 3.822 11.040 -0.539 1.00 0.00 H new ATOM 0 HG SER A 34 6.018 11.714 -0.851 1.00 0.00 H new ATOM 516 N ARG A 35 1.835 12.634 -1.888 1.00 0.00 N ATOM 517 CA ARG A 35 1.249 12.969 -3.182 1.00 0.00 C ATOM 518 C ARG A 35 0.428 14.257 -3.084 1.00 0.00 C ATOM 519 O ARG A 35 0.534 15.127 -3.948 1.00 0.00 O ATOM 520 CB ARG A 35 0.394 11.802 -3.701 1.00 0.00 C ATOM 521 CG ARG A 35 0.112 11.957 -5.200 1.00 0.00 C ATOM 522 CD ARG A 35 -0.813 10.861 -5.734 1.00 0.00 C ATOM 523 NE ARG A 35 -2.213 11.115 -5.366 1.00 0.00 N ATOM 524 CZ ARG A 35 -3.280 10.663 -6.045 1.00 0.00 C ATOM 525 NH1 ARG A 35 -3.141 9.777 -7.041 1.00 0.00 N ATOM 526 NH2 ARG A 35 -4.503 11.106 -5.725 1.00 0.00 N ATOM 0 H ARG A 35 1.576 11.708 -1.549 1.00 0.00 H new ATOM 0 HA ARG A 35 2.054 13.141 -3.896 1.00 0.00 H new ATOM 0 HB2 ARG A 35 0.909 10.859 -3.519 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -0.547 11.762 -3.152 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -0.340 12.932 -5.383 1.00 0.00 H new ATOM 0 HG3 ARG A 35 1.054 11.934 -5.749 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.725 10.805 -6.819 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -0.501 9.894 -5.338 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.387 11.677 -4.533 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -2.214 9.435 -7.294 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -3.962 9.444 -7.546 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -4.619 11.782 -4.970 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.318 10.767 -6.236 1.00 0.00 H new ATOM 540 N CYS A 36 -0.381 14.379 -2.026 1.00 0.00 N ATOM 541 CA CYS A 36 -1.183 15.565 -1.776 1.00 0.00 C ATOM 542 C CYS A 36 -0.302 16.778 -1.470 1.00 0.00 C ATOM 543 O CYS A 36 -0.532 17.850 -2.025 1.00 0.00 O ATOM 544 CB CYS A 36 -2.181 15.299 -0.643 1.00 0.00 C ATOM 545 SG CYS A 36 -3.348 13.940 -0.919 1.00 0.00 S ATOM 0 H CYS A 36 -0.493 13.651 -1.321 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.745 15.797 -2.681 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.620 15.091 0.268 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.751 16.211 -0.465 1.00 0.00 H new ATOM 550 N LYS A 37 0.703 16.619 -0.601 1.00 0.00 N ATOM 551 CA LYS A 37 1.576 17.701 -0.156 1.00 0.00 C ATOM 552 C LYS A 37 2.403 18.277 -1.308 1.00 0.00 C ATOM 553 O LYS A 37 2.664 19.479 -1.330 1.00 0.00 O ATOM 554 CB LYS A 37 2.461 17.205 0.997 1.00 0.00 C ATOM 555 CG LYS A 37 3.336 18.297 1.630 1.00 0.00 C ATOM 556 CD LYS A 37 2.504 19.436 2.233 1.00 0.00 C ATOM 557 CE LYS A 37 3.392 20.399 3.024 1.00 0.00 C ATOM 558 NZ LYS A 37 2.601 21.504 3.593 1.00 0.00 N ATOM 0 H LYS A 37 0.933 15.718 -0.183 1.00 0.00 H new ATOM 0 HA LYS A 37 0.958 18.521 0.210 1.00 0.00 H new ATOM 0 HB2 LYS A 37 1.825 16.771 1.769 1.00 0.00 H new ATOM 0 HB3 LYS A 37 3.105 16.406 0.629 1.00 0.00 H new ATOM 0 HG2 LYS A 37 3.959 17.855 2.407 1.00 0.00 H new ATOM 0 HG3 LYS A 37 4.009 18.703 0.875 1.00 0.00 H new ATOM 0 HD2 LYS A 37 1.991 19.977 1.438 1.00 0.00 H new ATOM 0 HD3 LYS A 37 1.735 19.024 2.886 1.00 0.00 H new ATOM 0 HE2 LYS A 37 3.896 19.859 3.825 1.00 0.00 H new ATOM 0 HE3 LYS A 37 4.168 20.801 2.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 3.228 22.142 4.124 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 2.140 22.032 2.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 1.877 21.119 4.232 1.00 0.00 H new ATOM 572 N ALA A 38 2.795 17.436 -2.272 1.00 0.00 N ATOM 573 CA ALA A 38 3.448 17.869 -3.502 1.00 0.00 C ATOM 574 C ALA A 38 2.552 18.802 -4.331 1.00 0.00 C ATOM 575 O ALA A 38 3.070 19.620 -5.091 1.00 0.00 O ATOM 576 CB ALA A 38 3.866 16.639 -4.307 1.00 0.00 C ATOM 0 H ALA A 38 2.664 16.426 -2.215 1.00 0.00 H new ATOM 0 HA ALA A 38 4.334 18.448 -3.241 1.00 0.00 H new ATOM 0 HB1 ALA A 38 4.355 16.956 -5.228 1.00 0.00 H new ATOM 0 HB2 ALA A 38 4.557 16.036 -3.718 1.00 0.00 H new ATOM 0 HB3 ALA A 38 2.984 16.046 -4.550 1.00 0.00 H new ATOM 582 N ARG A 39 1.225 18.695 -4.173 1.00 0.00 N ATOM 583 CA ARG A 39 0.224 19.587 -4.754 1.00 0.00 C ATOM 584 C ARG A 39 -0.297 20.606 -3.722 1.00 0.00 C ATOM 585 O ARG A 39 -1.269 21.307 -3.996 1.00 0.00 O ATOM 586 CB ARG A 39 -0.914 18.730 -5.342 1.00 0.00 C ATOM 587 CG ARG A 39 -0.761 18.475 -6.848 1.00 0.00 C ATOM 588 CD ARG A 39 0.579 17.872 -7.283 1.00 0.00 C ATOM 589 NE ARG A 39 0.849 16.579 -6.642 1.00 0.00 N ATOM 590 CZ ARG A 39 1.753 15.691 -7.088 1.00 0.00 C ATOM 591 NH1 ARG A 39 2.521 15.958 -8.154 1.00 0.00 N ATOM 592 NH2 ARG A 39 1.892 14.521 -6.455 1.00 0.00 N ATOM 0 H ARG A 39 0.807 17.952 -3.613 1.00 0.00 H new ATOM 0 HA ARG A 39 0.679 20.174 -5.551 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -0.948 17.774 -4.820 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -1.867 19.227 -5.159 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -1.561 17.808 -7.169 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -0.903 19.419 -7.375 1.00 0.00 H new ATOM 0 HD2 ARG A 39 0.582 17.745 -8.366 1.00 0.00 H new ATOM 0 HD3 ARG A 39 1.382 18.568 -7.042 1.00 0.00 H new ATOM 0 HE ARG A 39 0.317 16.340 -5.805 1.00 0.00 H new ATOM 0 HH11 ARG A 39 2.425 16.849 -8.642 1.00 0.00 H new ATOM 0 HH12 ARG A 39 3.202 15.271 -8.477 1.00 0.00 H new ATOM 0 HH21 ARG A 39 1.314 14.310 -5.641 1.00 0.00 H new ATOM 0 HH22 ARG A 39 2.576 13.840 -6.786 1.00 0.00 H new ATOM 606 N GLN A 40 0.346 20.708 -2.549 1.00 0.00 N ATOM 607 CA GLN A 40 0.002 21.616 -1.459 1.00 0.00 C ATOM 608 C GLN A 40 -1.422 21.360 -0.953 1.00 0.00 C ATOM 609 O GLN A 40 -2.214 22.287 -0.792 1.00 0.00 O ATOM 610 CB GLN A 40 0.257 23.087 -1.839 1.00 0.00 C ATOM 611 CG GLN A 40 1.743 23.417 -2.047 1.00 0.00 C ATOM 612 CD GLN A 40 2.328 22.793 -3.313 1.00 0.00 C ATOM 613 OE1 GLN A 40 2.058 23.258 -4.417 1.00 0.00 O ATOM 614 NE2 GLN A 40 3.130 21.739 -3.159 1.00 0.00 N ATOM 0 H GLN A 40 1.157 20.130 -2.330 1.00 0.00 H new ATOM 0 HA GLN A 40 0.668 21.407 -0.622 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -0.290 23.318 -2.753 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -0.144 23.731 -1.056 1.00 0.00 H new ATOM 0 HG2 GLN A 40 1.865 24.499 -2.094 1.00 0.00 H new ATOM 0 HG3 GLN A 40 2.310 23.069 -1.183 1.00 0.00 H new ATOM 0 HE21 GLN A 40 3.330 21.382 -2.224 1.00 0.00 H new ATOM 0 HE22 GLN A 40 3.544 21.289 -3.976 1.00 0.00 H new ATOM 623 N LEU A 41 -1.725 20.084 -0.693 1.00 0.00 N ATOM 624 CA LEU A 41 -2.974 19.594 -0.126 1.00 0.00 C ATOM 625 C LEU A 41 -2.632 18.559 0.953 1.00 0.00 C ATOM 626 O LEU A 41 -1.459 18.268 1.185 1.00 0.00 O ATOM 627 CB LEU A 41 -3.832 18.969 -1.240 1.00 0.00 C ATOM 628 CG LEU A 41 -4.265 19.946 -2.346 1.00 0.00 C ATOM 629 CD1 LEU A 41 -4.916 19.161 -3.490 1.00 0.00 C ATOM 630 CD2 LEU A 41 -5.259 20.996 -1.838 1.00 0.00 C ATOM 0 H LEU A 41 -1.066 19.329 -0.885 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.545 20.407 0.322 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.272 18.152 -1.695 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -4.724 18.533 -0.791 1.00 0.00 H new ATOM 0 HG LEU A 41 -3.372 20.468 -2.689 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -5.224 19.851 -4.276 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -4.199 18.447 -3.895 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -5.788 18.626 -3.114 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -5.534 21.662 -2.656 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.152 20.499 -1.459 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.799 21.575 -1.037 1.00 0.00 H new ATOM 642 N GLU A 42 -3.654 17.997 1.610 1.00 0.00 N ATOM 643 CA GLU A 42 -3.505 16.964 2.628 1.00 0.00 C ATOM 644 C GLU A 42 -4.481 15.824 2.349 1.00 0.00 C ATOM 645 O GLU A 42 -5.602 16.058 1.901 1.00 0.00 O ATOM 646 CB GLU A 42 -3.751 17.548 4.024 1.00 0.00 C ATOM 647 CG GLU A 42 -2.707 18.611 4.385 1.00 0.00 C ATOM 648 CD GLU A 42 -2.817 19.035 5.847 1.00 0.00 C ATOM 649 OE1 GLU A 42 -3.961 19.280 6.289 1.00 0.00 O ATOM 650 OE2 GLU A 42 -1.754 19.111 6.500 1.00 0.00 O ATOM 0 H GLU A 42 -4.626 18.257 1.441 1.00 0.00 H new ATOM 0 HA GLU A 42 -2.487 16.577 2.595 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -4.747 17.988 4.064 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -3.726 16.747 4.763 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -1.708 18.220 4.194 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -2.837 19.482 3.743 1.00 0.00 H new ATOM 657 N LEU A 43 -4.046 14.590 2.623 1.00 0.00 N ATOM 658 CA LEU A 43 -4.842 13.390 2.425 1.00 0.00 C ATOM 659 C LEU A 43 -5.942 13.314 3.485 1.00 0.00 C ATOM 660 O LEU A 43 -5.672 13.506 4.670 1.00 0.00 O ATOM 661 CB LEU A 43 -3.917 12.165 2.507 1.00 0.00 C ATOM 662 CG LEU A 43 -4.604 10.827 2.184 1.00 0.00 C ATOM 663 CD1 LEU A 43 -4.939 10.739 0.692 1.00 0.00 C ATOM 664 CD2 LEU A 43 -3.668 9.669 2.543 1.00 0.00 C ATOM 0 H LEU A 43 -3.115 14.401 2.994 1.00 0.00 H new ATOM 0 HA LEU A 43 -5.319 13.413 1.445 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -3.084 12.307 1.819 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -3.495 12.110 3.511 1.00 0.00 H new ATOM 0 HG LEU A 43 -5.524 10.765 2.765 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -5.424 9.785 0.484 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -5.610 11.554 0.421 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -4.022 10.814 0.108 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -4.156 8.722 2.314 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -2.748 9.752 1.965 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -3.433 9.708 3.607 1.00 0.00 H new ATOM 676 N ASN A 44 -7.173 13.007 3.059 1.00 0.00 N ATOM 677 CA ASN A 44 -8.273 12.690 3.956 1.00 0.00 C ATOM 678 C ASN A 44 -8.237 11.186 4.201 1.00 0.00 C ATOM 679 O ASN A 44 -8.384 10.410 3.264 1.00 0.00 O ATOM 680 CB ASN A 44 -9.609 13.094 3.322 1.00 0.00 C ATOM 681 CG ASN A 44 -10.803 12.640 4.166 1.00 0.00 C ATOM 682 OD1 ASN A 44 -10.701 12.495 5.382 1.00 0.00 O ATOM 683 ND2 ASN A 44 -11.945 12.402 3.521 1.00 0.00 N ATOM 0 H ASN A 44 -7.428 12.973 2.072 1.00 0.00 H new ATOM 0 HA ASN A 44 -8.174 13.235 4.895 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -9.641 14.177 3.201 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -9.683 12.660 2.325 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -12.767 12.090 4.038 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -11.997 12.532 2.511 1.00 0.00 H new ATOM 690 N GLU A 45 -8.038 10.773 5.455 1.00 0.00 N ATOM 691 CA GLU A 45 -7.833 9.375 5.804 1.00 0.00 C ATOM 692 C GLU A 45 -9.083 8.507 5.596 1.00 0.00 C ATOM 693 O GLU A 45 -8.966 7.284 5.571 1.00 0.00 O ATOM 694 CB GLU A 45 -7.318 9.276 7.247 1.00 0.00 C ATOM 695 CG GLU A 45 -6.061 10.120 7.504 1.00 0.00 C ATOM 696 CD GLU A 45 -4.961 9.848 6.483 1.00 0.00 C ATOM 697 OE1 GLU A 45 -4.379 8.743 6.550 1.00 0.00 O ATOM 698 OE2 GLU A 45 -4.724 10.749 5.650 1.00 0.00 O ATOM 0 H GLU A 45 -8.015 11.405 6.256 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.084 8.975 5.121 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -8.106 9.594 7.929 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -7.100 8.233 7.477 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -6.325 11.177 7.477 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -5.684 9.910 8.505 1.00 0.00 H new ATOM 705 N ARG A 46 -10.268 9.114 5.438 1.00 0.00 N ATOM 706 CA ARG A 46 -11.508 8.390 5.197 1.00 0.00 C ATOM 707 C ARG A 46 -11.598 7.985 3.725 1.00 0.00 C ATOM 708 O ARG A 46 -11.666 6.795 3.421 1.00 0.00 O ATOM 709 CB ARG A 46 -12.709 9.265 5.588 1.00 0.00 C ATOM 710 CG ARG A 46 -13.058 9.243 7.083 1.00 0.00 C ATOM 711 CD ARG A 46 -11.956 9.740 8.026 1.00 0.00 C ATOM 712 NE ARG A 46 -10.987 8.679 8.332 1.00 0.00 N ATOM 713 CZ ARG A 46 -10.138 8.678 9.372 1.00 0.00 C ATOM 714 NH1 ARG A 46 -10.074 9.721 10.212 1.00 0.00 N ATOM 715 NH2 ARG A 46 -9.340 7.620 9.567 1.00 0.00 N ATOM 0 H ARG A 46 -10.385 10.127 5.475 1.00 0.00 H new ATOM 0 HA ARG A 46 -11.521 7.487 5.808 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -12.504 10.294 5.292 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -13.580 8.938 5.020 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -13.948 9.853 7.239 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -13.318 8.222 7.363 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -11.440 10.585 7.570 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -12.404 10.102 8.951 1.00 0.00 H new ATOM 0 HE ARG A 46 -10.957 7.877 7.702 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -10.676 10.531 10.066 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -9.423 9.704 10.997 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -9.381 6.826 8.928 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -8.691 7.609 10.354 1.00 0.00 H new ATOM 729 N THR A 47 -11.616 8.970 2.820 1.00 0.00 N ATOM 730 CA THR A 47 -11.871 8.759 1.399 1.00 0.00 C ATOM 731 C THR A 47 -10.586 8.484 0.617 1.00 0.00 C ATOM 732 O THR A 47 -10.643 7.862 -0.441 1.00 0.00 O ATOM 733 CB THR A 47 -12.585 9.986 0.814 1.00 0.00 C ATOM 734 OG1 THR A 47 -11.776 11.138 0.946 1.00 0.00 O ATOM 735 CG2 THR A 47 -13.938 10.235 1.489 1.00 0.00 C ATOM 0 H THR A 47 -11.451 9.947 3.062 1.00 0.00 H new ATOM 0 HA THR A 47 -12.506 7.878 1.305 1.00 0.00 H new ATOM 0 HB THR A 47 -12.763 9.780 -0.242 1.00 0.00 H new ATOM 0 HG1 THR A 47 -12.244 11.911 0.567 1.00 0.00 H new ATOM 0 HG21 THR A 47 -14.410 11.112 1.046 1.00 0.00 H new ATOM 0 HG22 THR A 47 -14.581 9.366 1.347 1.00 0.00 H new ATOM 0 HG23 THR A 47 -13.787 10.404 2.555 1.00 0.00 H new ATOM 743 N CYS A 48 -9.445 8.964 1.123 1.00 0.00 N ATOM 744 CA CYS A 48 -8.160 8.997 0.440 1.00 0.00 C ATOM 745 C CYS A 48 -8.235 9.868 -0.810 1.00 0.00 C ATOM 746 O CYS A 48 -7.855 9.451 -1.903 1.00 0.00 O ATOM 747 CB CYS A 48 -7.579 7.599 0.215 1.00 0.00 C ATOM 748 SG CYS A 48 -7.074 6.798 1.756 1.00 0.00 S ATOM 0 H CYS A 48 -9.397 9.357 2.063 1.00 0.00 H new ATOM 0 HA CYS A 48 -7.433 9.478 1.095 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -8.321 6.978 -0.287 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -6.720 7.670 -0.452 1.00 0.00 H new ATOM 753 N ARG A 49 -8.710 11.101 -0.609 1.00 0.00 N ATOM 754 CA ARG A 49 -8.689 12.188 -1.574 1.00 0.00 C ATOM 755 C ARG A 49 -7.823 13.309 -1.004 1.00 0.00 C ATOM 756 O ARG A 49 -7.681 13.423 0.213 1.00 0.00 O ATOM 757 CB ARG A 49 -10.115 12.694 -1.824 1.00 0.00 C ATOM 758 CG ARG A 49 -11.026 11.648 -2.483 1.00 0.00 C ATOM 759 CD ARG A 49 -10.513 11.152 -3.843 1.00 0.00 C ATOM 760 NE ARG A 49 -10.085 12.253 -4.716 1.00 0.00 N ATOM 761 CZ ARG A 49 -10.904 13.092 -5.373 1.00 0.00 C ATOM 762 NH1 ARG A 49 -12.236 12.968 -5.287 1.00 0.00 N ATOM 763 NH2 ARG A 49 -10.380 14.069 -6.125 1.00 0.00 N ATOM 0 H ARG A 49 -9.139 11.374 0.275 1.00 0.00 H new ATOM 0 HA ARG A 49 -8.279 11.844 -2.524 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -10.555 13.002 -0.875 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -10.073 13.579 -2.458 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -11.131 10.796 -1.811 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -12.020 12.075 -2.613 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -9.677 10.470 -3.686 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -11.299 10.583 -4.339 1.00 0.00 H new ATOM 0 HE ARG A 49 -9.081 12.393 -4.834 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -12.643 12.228 -4.716 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -12.842 13.614 -5.793 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -9.368 14.171 -6.195 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -10.993 14.711 -6.627 1.00 0.00 H new ATOM 777 N CYS A 50 -7.253 14.139 -1.884 1.00 0.00 N ATOM 778 CA CYS A 50 -6.459 15.290 -1.485 1.00 0.00 C ATOM 779 C CYS A 50 -7.395 16.485 -1.335 1.00 0.00 C ATOM 780 O CYS A 50 -8.154 16.794 -2.252 1.00 0.00 O ATOM 781 CB CYS A 50 -5.375 15.588 -2.523 1.00 0.00 C ATOM 782 SG CYS A 50 -4.135 14.294 -2.783 1.00 0.00 S ATOM 0 H CYS A 50 -7.334 14.025 -2.894 1.00 0.00 H new ATOM 0 HA CYS A 50 -5.959 15.083 -0.539 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -5.862 15.792 -3.477 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -4.859 16.501 -2.226 1.00 0.00 H new ATOM 787 N ASP A 51 -7.344 17.138 -0.169 1.00 0.00 N ATOM 788 CA ASP A 51 -8.230 18.230 0.208 1.00 0.00 C ATOM 789 C ASP A 51 -7.415 19.350 0.853 1.00 0.00 C ATOM 790 O ASP A 51 -6.297 19.127 1.314 1.00 0.00 O ATOM 791 CB ASP A 51 -9.307 17.702 1.165 1.00 0.00 C ATOM 792 CG ASP A 51 -10.165 16.622 0.507 1.00 0.00 C ATOM 793 OD1 ASP A 51 -11.062 17.008 -0.275 1.00 0.00 O ATOM 794 OD2 ASP A 51 -9.910 15.432 0.792 1.00 0.00 O ATOM 0 H ASP A 51 -6.663 16.910 0.555 1.00 0.00 H new ATOM 0 HA ASP A 51 -8.724 18.635 -0.675 1.00 0.00 H new ATOM 0 HB2 ASP A 51 -8.833 17.296 2.059 1.00 0.00 H new ATOM 0 HB3 ASP A 51 -9.943 18.526 1.488 1.00 0.00 H new ATOM 799 N LYS A 52 -7.975 20.564 0.871 1.00 0.00 N ATOM 800 CA LYS A 52 -7.293 21.749 1.371 1.00 0.00 C ATOM 801 C LYS A 52 -7.053 21.627 2.880 1.00 0.00 C ATOM 802 O LYS A 52 -7.906 21.090 3.587 1.00 0.00 O ATOM 803 CB LYS A 52 -8.123 23.000 1.057 1.00 0.00 C ATOM 804 CG LYS A 52 -8.251 23.227 -0.456 1.00 0.00 C ATOM 805 CD LYS A 52 -9.140 24.433 -0.795 1.00 0.00 C ATOM 806 CE LYS A 52 -8.607 25.770 -0.267 1.00 0.00 C ATOM 807 NZ LYS A 52 -7.248 26.056 -0.758 1.00 0.00 N ATOM 0 H LYS A 52 -8.921 20.747 0.535 1.00 0.00 H new ATOM 0 HA LYS A 52 -6.326 21.837 0.876 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -9.116 22.899 1.496 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -7.658 23.871 1.518 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -7.260 23.379 -0.883 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -8.665 22.332 -0.921 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -9.248 24.499 -1.878 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -10.136 24.264 -0.385 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -9.278 26.573 -0.571 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -8.602 25.753 0.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -6.933 26.977 -0.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -6.598 25.312 -0.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -7.253 26.081 -1.798 1.00 0.00 H new ATOM 821 N PRO A 53 -5.911 22.118 3.389 1.00 0.00 N ATOM 822 CA PRO A 53 -5.591 22.081 4.807 1.00 0.00 C ATOM 823 C PRO A 53 -6.536 22.995 5.593 1.00 0.00 C ATOM 824 O PRO A 53 -7.099 22.579 6.603 1.00 0.00 O ATOM 825 CB PRO A 53 -4.128 22.528 4.909 1.00 0.00 C ATOM 826 CG PRO A 53 -3.910 23.387 3.663 1.00 0.00 C ATOM 827 CD PRO A 53 -4.845 22.756 2.631 1.00 0.00 C ATOM 0 HA PRO A 53 -5.718 21.088 5.237 1.00 0.00 H new ATOM 0 HB2 PRO A 53 -3.948 23.097 5.821 1.00 0.00 H new ATOM 0 HB3 PRO A 53 -3.451 21.674 4.927 1.00 0.00 H new ATOM 0 HG2 PRO A 53 -4.160 24.432 3.846 1.00 0.00 H new ATOM 0 HG3 PRO A 53 -2.871 23.361 3.333 1.00 0.00 H new ATOM 0 HD2 PRO A 53 -5.246 23.511 1.955 1.00 0.00 H new ATOM 0 HD3 PRO A 53 -4.314 22.028 2.017 1.00 0.00 H new ATOM 835 N ARG A 54 -6.711 24.232 5.115 1.00 0.00 N ATOM 836 CA ARG A 54 -7.608 25.226 5.686 1.00 0.00 C ATOM 837 C ARG A 54 -7.630 26.409 4.720 1.00 0.00 C ATOM 838 O ARG A 54 -8.675 26.745 4.166 1.00 0.00 O ATOM 839 CB ARG A 54 -7.145 25.614 7.104 1.00 0.00 C ATOM 840 CG ARG A 54 -8.245 26.255 7.966 1.00 0.00 C ATOM 841 CD ARG A 54 -8.691 27.658 7.528 1.00 0.00 C ATOM 842 NE ARG A 54 -7.572 28.609 7.462 1.00 0.00 N ATOM 843 CZ ARG A 54 -7.009 29.220 8.520 1.00 0.00 C ATOM 844 NH1 ARG A 54 -7.428 28.969 9.768 1.00 0.00 N ATOM 845 NH2 ARG A 54 -6.015 30.096 8.328 1.00 0.00 N ATOM 0 H ARG A 54 -6.213 24.574 4.293 1.00 0.00 H new ATOM 0 HA ARG A 54 -8.621 24.841 5.804 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -6.773 24.723 7.610 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -6.308 26.308 7.025 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -9.115 25.598 7.963 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -7.891 26.310 8.995 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -9.168 27.595 6.550 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -9.441 28.032 8.225 1.00 0.00 H new ATOM 0 HE ARG A 54 -7.192 28.823 6.540 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -8.186 28.305 9.928 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -6.989 29.442 10.558 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -5.688 30.297 7.383 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -5.585 30.562 9.127 1.00 0.00 H new ATOM 859 N ARG A 55 -6.457 27.015 4.507 1.00 0.00 N ATOM 860 CA ARG A 55 -6.241 28.040 3.498 1.00 0.00 C ATOM 861 C ARG A 55 -6.209 27.404 2.108 1.00 0.00 C ATOM 862 O ARG A 55 -5.826 26.215 2.022 1.00 0.00 O ATOM 863 CB ARG A 55 -4.919 28.765 3.777 1.00 0.00 C ATOM 864 CG ARG A 55 -4.952 29.497 5.124 1.00 0.00 C ATOM 865 CD ARG A 55 -3.668 30.294 5.378 1.00 0.00 C ATOM 866 NE ARG A 55 -2.518 29.412 5.619 1.00 0.00 N ATOM 867 CZ ARG A 55 -1.609 28.989 4.726 1.00 0.00 C ATOM 868 NH1 ARG A 55 -1.674 29.353 3.437 1.00 0.00 N ATOM 869 NH2 ARG A 55 -0.619 28.186 5.137 1.00 0.00 N ATOM 870 OXT ARG A 55 -6.563 28.124 1.150 1.00 0.00 O ATOM 0 H ARG A 55 -5.619 26.797 5.046 1.00 0.00 H new ATOM 0 HA ARG A 55 -7.058 28.761 3.535 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -4.100 28.045 3.773 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -4.719 29.479 2.978 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -5.808 30.172 5.149 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -5.094 28.773 5.926 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -3.462 30.934 4.520 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -3.811 30.949 6.238 1.00 0.00 H new ATOM 0 HE ARG A 55 -2.396 29.083 6.577 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -2.425 29.964 3.117 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -0.972 29.019 2.777 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -0.564 27.905 6.116 1.00 0.00 H new ATOM 0 HH22 ARG A 55 0.080 27.856 4.471 1.00 0.00 H new TER 883 ARG A 55