USER MOD reduce.3.24.130724 H: found=0, std=0, add=431, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 432 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 36 SER OG : rot 93:sc= 1.2 USER MOD Set 1.2: A 53 HIS : no HD1:sc= -0.0097 K(o=1.2,f=0.41) USER MOD Single : A 7 ASN : amide:sc= -0.0329 K(o=-0.033,f=-1.9!) USER MOD Single : A 14 GLN :FLIP amide:sc= -0.0559 F(o=-0.79,f=-0.056) USER MOD Single : A 18 GLN : amide:sc= -0.275 X(o=-0.27,f=-0.23) USER MOD Single : A 19 LYS NZ :NH3+ 175:sc=-0.000558 (180deg=-0.0463) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Single : A 27 GLN : amide:sc= -0.143 X(o=-0.14,f=-0.34) USER MOD Single : A 30 GLN : amide:sc= -0.5 K(o=-0.5,f=-1.1) USER MOD Single : A 31 LYS NZ :NH3+ 147:sc= 0.28 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.435 USER MOD Single : A 52 TYR OH : rot -98:sc= 0.0178 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 MET CE :methyl -125:sc= -0.707 (180deg=-2.52!) USER MOD ----------------------------------------------------------------- ATOM 75 N ARG A 5 -6.823 1.772 -2.029 1.00 0.00 N ATOM 76 CA ARG A 5 -8.025 2.072 -1.219 1.00 0.00 C ATOM 77 C ARG A 5 -7.629 2.612 0.164 1.00 0.00 C ATOM 78 O ARG A 5 -8.299 3.492 0.704 1.00 0.00 O ATOM 79 CB ARG A 5 -8.921 0.812 -1.078 1.00 0.00 C ATOM 80 CG ARG A 5 -9.525 0.326 -2.411 1.00 0.00 C ATOM 81 CD ARG A 5 -10.335 -0.973 -2.264 1.00 0.00 C ATOM 82 NE ARG A 5 -9.494 -2.124 -1.881 1.00 0.00 N ATOM 83 CZ ARG A 5 -9.890 -3.405 -1.871 1.00 0.00 C ATOM 84 NH1 ARG A 5 -11.145 -3.737 -2.159 1.00 0.00 N ATOM 85 NH2 ARG A 5 -9.023 -4.351 -1.561 1.00 0.00 N ATOM 0 HA ARG A 5 -8.598 2.843 -1.735 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -8.332 0.006 -0.641 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -9.730 1.029 -0.381 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -10.169 1.106 -2.818 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -8.722 0.168 -3.131 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -11.112 -0.830 -1.513 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -10.838 -1.192 -3.206 1.00 0.00 H new ATOM 0 HE ARG A 5 -8.533 -1.929 -1.601 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -11.824 -3.012 -2.392 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -11.429 -4.717 -2.147 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -8.060 -4.105 -1.331 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -9.316 -5.328 -1.551 1.00 0.00 H new ATOM 99 N LEU A 6 -6.515 2.088 0.703 1.00 0.00 N ATOM 100 CA LEU A 6 -5.943 2.544 1.983 1.00 0.00 C ATOM 101 C LEU A 6 -5.421 3.990 1.828 1.00 0.00 C ATOM 102 O LEU A 6 -5.558 4.804 2.738 1.00 0.00 O ATOM 103 CB LEU A 6 -4.822 1.554 2.438 1.00 0.00 C ATOM 104 CG LEU A 6 -4.242 1.667 3.896 1.00 0.00 C ATOM 105 CD1 LEU A 6 -3.252 2.842 4.078 1.00 0.00 C ATOM 106 CD2 LEU A 6 -5.374 1.713 4.938 1.00 0.00 C ATOM 0 H LEU A 6 -5.985 1.336 0.264 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.708 2.552 2.760 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.209 0.542 2.317 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.988 1.662 1.744 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.657 0.763 4.063 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.892 2.859 5.107 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.408 2.715 3.401 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.758 3.782 3.855 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.946 1.791 5.937 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.009 2.578 4.747 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.970 0.803 4.869 1.00 0.00 H new ATOM 118 N ASN A 7 -4.840 4.291 0.660 1.00 0.00 N ATOM 119 CA ASN A 7 -4.247 5.615 0.372 1.00 0.00 C ATOM 120 C ASN A 7 -5.324 6.712 0.301 1.00 0.00 C ATOM 121 O ASN A 7 -5.217 7.729 0.998 1.00 0.00 O ATOM 122 CB ASN A 7 -3.419 5.559 -0.939 1.00 0.00 C ATOM 123 CG ASN A 7 -2.144 4.729 -0.794 1.00 0.00 C ATOM 124 OD1 ASN A 7 -2.043 3.865 0.078 1.00 0.00 O ATOM 125 ND2 ASN A 7 -1.168 4.969 -1.648 1.00 0.00 N ATOM 0 H ASN A 7 -4.765 3.630 -0.113 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.578 5.873 1.193 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.034 5.138 -1.735 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -3.156 6.573 -1.242 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -0.302 4.433 -1.596 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -1.279 5.691 -2.360 1.00 0.00 H new ATOM 132 N GLU A 8 -6.372 6.475 -0.507 1.00 0.00 N ATOM 133 CA GLU A 8 -7.457 7.459 -0.738 1.00 0.00 C ATOM 134 C GLU A 8 -8.258 7.732 0.552 1.00 0.00 C ATOM 135 O GLU A 8 -8.637 8.887 0.825 1.00 0.00 O ATOM 136 CB GLU A 8 -8.367 6.998 -1.905 1.00 0.00 C ATOM 137 CG GLU A 8 -9.010 5.610 -1.729 1.00 0.00 C ATOM 138 CD GLU A 8 -9.670 5.076 -3.014 1.00 0.00 C ATOM 139 OE1 GLU A 8 -10.854 5.377 -3.258 1.00 0.00 O ATOM 140 OE2 GLU A 8 -8.997 4.374 -3.802 1.00 0.00 O ATOM 0 H GLU A 8 -6.495 5.601 -1.019 1.00 0.00 H new ATOM 0 HA GLU A 8 -7.004 8.407 -1.027 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -9.160 7.734 -2.038 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -7.779 6.994 -2.823 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -8.248 4.904 -1.400 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.759 5.662 -0.939 1.00 0.00 H new ATOM 147 N VAL A 9 -8.477 6.688 1.383 1.00 0.00 N ATOM 148 CA VAL A 9 -9.113 6.893 2.698 1.00 0.00 C ATOM 149 C VAL A 9 -8.154 7.690 3.624 1.00 0.00 C ATOM 150 O VAL A 9 -8.573 8.626 4.262 1.00 0.00 O ATOM 151 CB VAL A 9 -9.641 5.566 3.382 1.00 0.00 C ATOM 152 CG1 VAL A 9 -10.702 4.863 2.498 1.00 0.00 C ATOM 153 CG2 VAL A 9 -8.502 4.601 3.775 1.00 0.00 C ATOM 0 H VAL A 9 -8.230 5.721 1.172 1.00 0.00 H new ATOM 0 HA VAL A 9 -10.016 7.479 2.525 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.122 5.866 4.313 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.045 3.955 2.994 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.547 5.533 2.342 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.261 4.605 1.535 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.924 3.710 4.239 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -7.943 4.316 2.884 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.834 5.095 4.480 1.00 0.00 H new ATOM 163 N ILE A 10 -6.843 7.386 3.629 1.00 0.00 N ATOM 164 CA ILE A 10 -5.841 8.176 4.405 1.00 0.00 C ATOM 165 C ILE A 10 -5.615 9.602 3.779 1.00 0.00 C ATOM 166 O ILE A 10 -4.929 10.443 4.354 1.00 0.00 O ATOM 167 CB ILE A 10 -4.501 7.335 4.607 1.00 0.00 C ATOM 168 CG1 ILE A 10 -4.789 6.087 5.507 1.00 0.00 C ATOM 169 CG2 ILE A 10 -3.304 8.138 5.193 1.00 0.00 C ATOM 170 CD1 ILE A 10 -5.230 6.406 6.940 1.00 0.00 C ATOM 0 H ILE A 10 -6.444 6.604 3.110 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.236 8.366 5.403 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.192 7.036 3.605 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.563 5.486 5.030 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.889 5.473 5.549 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.440 7.481 5.294 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.057 8.963 4.525 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.575 8.533 6.172 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.405 5.477 7.482 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.450 6.978 7.442 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.150 6.991 6.916 1.00 0.00 H new ATOM 182 N GLU A 11 -6.239 9.901 2.619 1.00 0.00 N ATOM 183 CA GLU A 11 -6.276 11.289 2.088 1.00 0.00 C ATOM 184 C GLU A 11 -7.340 12.146 2.824 1.00 0.00 C ATOM 185 O GLU A 11 -6.997 13.152 3.453 1.00 0.00 O ATOM 186 CB GLU A 11 -6.526 11.309 0.550 1.00 0.00 C ATOM 187 CG GLU A 11 -5.376 10.731 -0.303 1.00 0.00 C ATOM 188 CD GLU A 11 -4.079 11.562 -0.234 1.00 0.00 C ATOM 189 OE1 GLU A 11 -3.935 12.518 -1.031 1.00 0.00 O ATOM 190 OE2 GLU A 11 -3.203 11.267 0.609 1.00 0.00 O ATOM 0 H GLU A 11 -6.718 9.214 2.037 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.296 11.729 2.274 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -7.435 10.747 0.337 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -6.708 12.338 0.239 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -5.164 9.714 0.028 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -5.702 10.667 -1.341 1.00 0.00 H new ATOM 197 N LEU A 12 -8.631 11.734 2.775 1.00 0.00 N ATOM 198 CA LEU A 12 -9.765 12.579 3.301 1.00 0.00 C ATOM 199 C LEU A 12 -10.367 12.066 4.629 1.00 0.00 C ATOM 200 O LEU A 12 -11.254 12.697 5.201 1.00 0.00 O ATOM 201 CB LEU A 12 -10.890 12.792 2.224 1.00 0.00 C ATOM 202 CG LEU A 12 -11.291 11.600 1.282 1.00 0.00 C ATOM 203 CD1 LEU A 12 -10.315 11.464 0.101 1.00 0.00 C ATOM 204 CD2 LEU A 12 -11.447 10.261 2.043 1.00 0.00 C ATOM 0 H LEU A 12 -8.924 10.838 2.386 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.313 13.546 3.524 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -11.790 13.111 2.750 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.581 13.622 1.588 1.00 0.00 H new ATOM 0 HG LEU A 12 -12.274 11.843 0.879 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -10.622 10.630 -0.530 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -10.321 12.384 -0.484 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -9.309 11.282 0.479 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -11.725 9.474 1.342 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.503 10.003 2.523 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -12.224 10.362 2.801 1.00 0.00 H new ATOM 216 N LEU A 13 -9.912 10.921 5.088 1.00 0.00 N ATOM 217 CA LEU A 13 -10.394 10.258 6.321 1.00 0.00 C ATOM 218 C LEU A 13 -9.244 10.163 7.340 1.00 0.00 C ATOM 219 O LEU A 13 -9.446 9.670 8.451 1.00 0.00 O ATOM 220 CB LEU A 13 -11.048 8.879 5.919 1.00 0.00 C ATOM 221 CG LEU A 13 -11.105 7.683 6.944 1.00 0.00 C ATOM 222 CD1 LEU A 13 -12.339 6.776 6.692 1.00 0.00 C ATOM 223 CD2 LEU A 13 -9.809 6.830 6.888 1.00 0.00 C ATOM 0 H LEU A 13 -9.177 10.396 4.615 1.00 0.00 H new ATOM 0 HA LEU A 13 -11.171 10.834 6.823 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -12.073 9.088 5.613 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.519 8.519 5.036 1.00 0.00 H new ATOM 0 HG LEU A 13 -11.194 8.122 7.938 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -12.346 5.962 7.417 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -13.251 7.364 6.798 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -12.288 6.364 5.684 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.880 6.013 7.607 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.685 6.421 5.885 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.951 7.456 7.133 1.00 0.00 H new ATOM 235 N GLN A 14 -8.055 10.734 6.969 1.00 0.00 N ATOM 236 CA GLN A 14 -6.804 10.651 7.765 1.00 0.00 C ATOM 237 C GLN A 14 -7.082 10.957 9.272 1.00 0.00 C ATOM 238 O GLN A 14 -6.898 10.057 10.089 1.00 0.00 O ATOM 239 CB GLN A 14 -5.691 11.605 7.188 1.00 0.00 C ATOM 240 CG GLN A 14 -4.215 11.135 7.335 1.00 0.00 C ATOM 241 CD GLN A 14 -3.827 10.610 8.720 1.00 0.00 C ATOM 242 OE1 GLN A 14 -3.930 9.300 8.918 1.00 0.00 O flip ATOM 243 NE2 GLN A 14 -3.428 11.374 9.598 1.00 0.00 N flip ATOM 0 H GLN A 14 -7.946 11.265 6.105 1.00 0.00 H new ATOM 0 HA GLN A 14 -6.430 9.630 7.691 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -5.894 11.760 6.128 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -5.789 12.574 7.677 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.027 10.350 6.602 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.559 11.969 7.085 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.361 12.375 9.412 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.164 11.007 10.512 1.00 0.00 H new ATOM 252 N PRO A 15 -7.643 12.176 9.656 1.00 0.00 N ATOM 253 CA PRO A 15 -7.867 12.526 11.077 1.00 0.00 C ATOM 254 C PRO A 15 -8.985 11.665 11.701 1.00 0.00 C ATOM 255 O PRO A 15 -8.848 11.185 12.832 1.00 0.00 O ATOM 256 CB PRO A 15 -8.254 14.039 11.055 1.00 0.00 C ATOM 257 CG PRO A 15 -8.093 14.484 9.622 1.00 0.00 C ATOM 258 CD PRO A 15 -8.173 13.248 8.771 1.00 0.00 C ATOM 0 HA PRO A 15 -6.985 12.339 11.689 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -9.278 14.186 11.397 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.611 14.617 11.719 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -8.874 15.193 9.348 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -7.138 14.990 9.479 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -9.197 13.041 8.461 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -7.579 13.348 7.863 1.00 0.00 H new ATOM 266 N ALA A 16 -10.071 11.469 10.920 1.00 0.00 N ATOM 267 CA ALA A 16 -11.271 10.718 11.342 1.00 0.00 C ATOM 268 C ALA A 16 -10.928 9.307 11.870 1.00 0.00 C ATOM 269 O ALA A 16 -11.364 8.923 12.969 1.00 0.00 O ATOM 270 CB ALA A 16 -12.256 10.637 10.166 1.00 0.00 C ATOM 0 H ALA A 16 -10.138 11.832 9.969 1.00 0.00 H new ATOM 0 HA ALA A 16 -11.731 11.254 12.172 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -13.144 10.084 10.472 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -12.543 11.644 9.862 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -11.781 10.126 9.328 1.00 0.00 H new ATOM 276 N TRP A 17 -10.146 8.543 11.087 1.00 0.00 N ATOM 277 CA TRP A 17 -9.711 7.186 11.482 1.00 0.00 C ATOM 278 C TRP A 17 -8.649 7.237 12.592 1.00 0.00 C ATOM 279 O TRP A 17 -8.577 6.328 13.405 1.00 0.00 O ATOM 280 CB TRP A 17 -9.187 6.404 10.254 1.00 0.00 C ATOM 281 CG TRP A 17 -9.102 4.897 10.412 1.00 0.00 C ATOM 282 CD1 TRP A 17 -9.664 4.120 11.388 1.00 0.00 C ATOM 283 CD2 TRP A 17 -8.444 3.993 9.525 1.00 0.00 C ATOM 284 NE1 TRP A 17 -9.369 2.800 11.173 1.00 0.00 N ATOM 285 CE2 TRP A 17 -8.624 2.692 10.035 1.00 0.00 C ATOM 286 CE3 TRP A 17 -7.717 4.157 8.353 1.00 0.00 C ATOM 287 CZ2 TRP A 17 -8.093 1.572 9.409 1.00 0.00 C ATOM 288 CZ3 TRP A 17 -7.195 3.052 7.729 1.00 0.00 C ATOM 289 CH2 TRP A 17 -7.388 1.765 8.256 1.00 0.00 C ATOM 0 H TRP A 17 -9.800 8.841 10.175 1.00 0.00 H new ATOM 0 HA TRP A 17 -10.578 6.661 11.881 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -9.834 6.625 9.405 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -8.195 6.780 10.005 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -10.256 4.494 12.210 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -9.659 2.023 11.767 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -7.564 5.142 7.938 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -8.233 0.583 9.820 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -6.627 3.174 6.819 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -6.971 0.913 7.740 1.00 0.00 H new ATOM 300 N GLN A 18 -7.833 8.312 12.634 1.00 0.00 N ATOM 301 CA GLN A 18 -6.826 8.490 13.719 1.00 0.00 C ATOM 302 C GLN A 18 -7.495 8.617 15.107 1.00 0.00 C ATOM 303 O GLN A 18 -6.860 8.337 16.132 1.00 0.00 O ATOM 304 CB GLN A 18 -5.880 9.705 13.471 1.00 0.00 C ATOM 305 CG GLN A 18 -4.870 9.556 12.313 1.00 0.00 C ATOM 306 CD GLN A 18 -4.082 8.248 12.338 1.00 0.00 C ATOM 307 OE1 GLN A 18 -3.020 8.159 12.948 1.00 0.00 O ATOM 308 NE2 GLN A 18 -4.598 7.225 11.662 1.00 0.00 N ATOM 0 H GLN A 18 -7.845 9.063 11.944 1.00 0.00 H new ATOM 0 HA GLN A 18 -6.215 7.587 13.706 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -6.495 10.584 13.279 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -5.324 9.899 14.388 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.406 9.627 11.366 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -4.170 10.390 12.346 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.483 7.335 11.167 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -4.109 6.330 11.639 1.00 0.00 H new ATOM 317 N LYS A 19 -8.772 9.038 15.128 1.00 0.00 N ATOM 318 CA LYS A 19 -9.552 9.157 16.382 1.00 0.00 C ATOM 319 C LYS A 19 -9.846 7.769 16.997 1.00 0.00 C ATOM 320 O LYS A 19 -9.884 7.622 18.230 1.00 0.00 O ATOM 321 CB LYS A 19 -10.868 9.951 16.141 1.00 0.00 C ATOM 322 CG LYS A 19 -10.676 11.309 15.423 1.00 0.00 C ATOM 323 CD LYS A 19 -9.572 12.188 16.061 1.00 0.00 C ATOM 324 CE LYS A 19 -9.340 13.500 15.293 1.00 0.00 C ATOM 325 NZ LYS A 19 -10.561 14.339 15.214 1.00 0.00 N ATOM 0 H LYS A 19 -9.291 9.303 14.291 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.947 9.712 17.099 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -11.546 9.335 15.551 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -11.352 10.127 17.102 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.427 11.127 14.377 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.619 11.856 15.436 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.846 12.418 17.091 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.640 11.624 16.098 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.546 14.066 15.780 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.996 13.270 14.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.330 15.247 14.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.285 13.847 14.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.925 14.513 16.172 1.00 0.00 H new ATOM 339 N GLU A 20 -10.023 6.749 16.130 1.00 0.00 N ATOM 340 CA GLU A 20 -10.256 5.352 16.559 1.00 0.00 C ATOM 341 C GLU A 20 -9.754 4.349 15.477 1.00 0.00 C ATOM 342 O GLU A 20 -10.550 3.721 14.767 1.00 0.00 O ATOM 343 CB GLU A 20 -11.764 5.132 16.922 1.00 0.00 C ATOM 344 CG GLU A 20 -12.764 5.661 15.870 1.00 0.00 C ATOM 345 CD GLU A 20 -14.241 5.407 16.234 1.00 0.00 C ATOM 346 OE1 GLU A 20 -14.759 6.085 17.151 1.00 0.00 O ATOM 347 OE2 GLU A 20 -14.892 4.535 15.611 1.00 0.00 O ATOM 0 H GLU A 20 -10.009 6.869 15.117 1.00 0.00 H new ATOM 0 HA GLU A 20 -9.676 5.160 17.462 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -11.938 4.065 17.065 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -11.969 5.619 17.876 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -12.610 6.732 15.742 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -12.550 5.191 14.910 1.00 0.00 H new ATOM 354 N PRO A 21 -8.388 4.186 15.324 1.00 0.00 N ATOM 355 CA PRO A 21 -7.791 3.226 14.362 1.00 0.00 C ATOM 356 C PRO A 21 -7.780 1.784 14.907 1.00 0.00 C ATOM 357 O PRO A 21 -7.276 0.871 14.251 1.00 0.00 O ATOM 358 CB PRO A 21 -6.367 3.795 14.162 1.00 0.00 C ATOM 359 CG PRO A 21 -6.025 4.384 15.496 1.00 0.00 C ATOM 360 CD PRO A 21 -7.327 4.931 16.060 1.00 0.00 C ATOM 0 HA PRO A 21 -8.352 3.141 13.431 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.661 3.015 13.877 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.345 4.549 13.375 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -5.600 3.630 16.158 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -5.281 5.174 15.394 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.396 4.764 17.135 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.410 6.006 15.898 1.00 0.00 H new ATOM 368 N ASP A 22 -8.325 1.621 16.129 1.00 0.00 N ATOM 369 CA ASP A 22 -8.613 0.319 16.753 1.00 0.00 C ATOM 370 C ASP A 22 -9.501 -0.550 15.841 1.00 0.00 C ATOM 371 O ASP A 22 -9.322 -1.772 15.745 1.00 0.00 O ATOM 372 CB ASP A 22 -9.318 0.570 18.110 1.00 0.00 C ATOM 373 CG ASP A 22 -9.811 -0.713 18.809 1.00 0.00 C ATOM 374 OD1 ASP A 22 -8.966 -1.534 19.234 1.00 0.00 O ATOM 375 OD2 ASP A 22 -11.042 -0.897 18.952 1.00 0.00 O ATOM 0 H ASP A 22 -8.582 2.411 16.721 1.00 0.00 H new ATOM 0 HA ASP A 22 -7.679 -0.220 16.909 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -8.629 1.091 18.774 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -10.168 1.233 17.949 1.00 0.00 H new ATOM 380 N PHE A 23 -10.470 0.114 15.192 1.00 0.00 N ATOM 381 CA PHE A 23 -11.340 -0.507 14.188 1.00 0.00 C ATOM 382 C PHE A 23 -10.556 -0.756 12.890 1.00 0.00 C ATOM 383 O PHE A 23 -9.703 0.056 12.505 1.00 0.00 O ATOM 384 CB PHE A 23 -12.569 0.393 13.915 1.00 0.00 C ATOM 385 CG PHE A 23 -13.522 0.506 15.102 1.00 0.00 C ATOM 386 CD1 PHE A 23 -13.320 1.460 16.097 1.00 0.00 C ATOM 387 CD2 PHE A 23 -14.612 -0.358 15.226 1.00 0.00 C ATOM 388 CE1 PHE A 23 -14.177 1.543 17.177 1.00 0.00 C ATOM 389 CE2 PHE A 23 -15.468 -0.268 16.306 1.00 0.00 C ATOM 390 CZ PHE A 23 -15.251 0.682 17.280 1.00 0.00 C ATOM 0 H PHE A 23 -10.671 1.101 15.352 1.00 0.00 H new ATOM 0 HA PHE A 23 -11.692 -1.465 14.570 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -12.224 1.390 13.641 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -13.115 -0.002 13.058 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -12.485 2.141 16.023 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -14.788 -1.106 14.467 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -14.006 2.284 17.944 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -16.308 -0.942 16.387 1.00 0.00 H new ATOM 0 HZ PHE A 23 -15.921 0.753 18.124 1.00 0.00 H new ATOM 400 N ASN A 24 -10.847 -1.896 12.236 1.00 0.00 N ATOM 401 CA ASN A 24 -10.233 -2.289 10.946 1.00 0.00 C ATOM 402 C ASN A 24 -10.620 -1.305 9.819 1.00 0.00 C ATOM 403 O ASN A 24 -11.345 -0.324 10.050 1.00 0.00 O ATOM 404 CB ASN A 24 -10.680 -3.729 10.559 1.00 0.00 C ATOM 405 CG ASN A 24 -10.316 -4.800 11.588 1.00 0.00 C ATOM 406 OD1 ASN A 24 -9.322 -4.692 12.305 1.00 0.00 O ATOM 407 ND2 ASN A 24 -11.124 -5.852 11.667 1.00 0.00 N ATOM 0 H ASN A 24 -11.519 -2.578 12.587 1.00 0.00 H new ATOM 0 HA ASN A 24 -9.150 -2.263 11.068 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -11.760 -3.734 10.413 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.228 -3.992 9.603 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -10.927 -6.597 12.335 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.941 -5.914 11.060 1.00 0.00 H new ATOM 414 N LEU A 25 -10.134 -1.585 8.598 1.00 0.00 N ATOM 415 CA LEU A 25 -10.475 -0.798 7.403 1.00 0.00 C ATOM 416 C LEU A 25 -12.006 -0.827 7.205 1.00 0.00 C ATOM 417 O LEU A 25 -12.655 0.209 7.249 1.00 0.00 O ATOM 418 CB LEU A 25 -9.677 -1.337 6.166 1.00 0.00 C ATOM 419 CG LEU A 25 -9.607 -0.437 4.872 1.00 0.00 C ATOM 420 CD1 LEU A 25 -10.866 -0.535 4.000 1.00 0.00 C ATOM 421 CD2 LEU A 25 -9.283 1.034 5.215 1.00 0.00 C ATOM 0 H LEU A 25 -9.497 -2.360 8.413 1.00 0.00 H new ATOM 0 HA LEU A 25 -10.184 0.245 7.525 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -8.655 -1.534 6.490 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -10.112 -2.295 5.882 1.00 0.00 H new ATOM 0 HG LEU A 25 -8.785 -0.836 4.277 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.754 0.107 3.126 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.005 -1.567 3.677 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.734 -0.215 4.577 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -9.244 1.621 4.298 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -10.058 1.434 5.869 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -8.319 1.086 5.721 1.00 0.00 H new ATOM 433 N LEU A 26 -12.583 -2.035 7.093 1.00 0.00 N ATOM 434 CA LEU A 26 -14.045 -2.208 6.935 1.00 0.00 C ATOM 435 C LEU A 26 -14.826 -1.967 8.253 1.00 0.00 C ATOM 436 O LEU A 26 -15.994 -1.612 8.184 1.00 0.00 O ATOM 437 CB LEU A 26 -14.402 -3.605 6.327 1.00 0.00 C ATOM 438 CG LEU A 26 -14.418 -3.711 4.767 1.00 0.00 C ATOM 439 CD1 LEU A 26 -15.438 -2.731 4.148 1.00 0.00 C ATOM 440 CD2 LEU A 26 -13.013 -3.524 4.172 1.00 0.00 C ATOM 0 H LEU A 26 -12.061 -2.911 7.109 1.00 0.00 H new ATOM 0 HA LEU A 26 -14.362 -1.439 6.231 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -13.688 -4.335 6.710 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -15.385 -3.896 6.697 1.00 0.00 H new ATOM 0 HG LEU A 26 -14.741 -4.720 4.510 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -15.425 -2.829 3.063 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -16.436 -2.961 4.521 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -15.174 -1.710 4.423 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -13.064 -3.604 3.086 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -12.630 -2.541 4.446 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -12.347 -4.294 4.562 1.00 0.00 H new ATOM 452 N GLN A 27 -14.192 -2.151 9.435 1.00 0.00 N ATOM 453 CA GLN A 27 -14.891 -1.977 10.742 1.00 0.00 C ATOM 454 C GLN A 27 -15.115 -0.493 11.087 1.00 0.00 C ATOM 455 O GLN A 27 -16.137 -0.136 11.693 1.00 0.00 O ATOM 456 CB GLN A 27 -14.155 -2.700 11.900 1.00 0.00 C ATOM 457 CG GLN A 27 -14.203 -4.242 11.831 1.00 0.00 C ATOM 458 CD GLN A 27 -15.620 -4.835 11.855 1.00 0.00 C ATOM 459 OE1 GLN A 27 -16.545 -4.269 12.446 1.00 0.00 O ATOM 460 NE2 GLN A 27 -15.793 -5.993 11.228 1.00 0.00 N ATOM 0 H GLN A 27 -13.211 -2.417 9.517 1.00 0.00 H new ATOM 0 HA GLN A 27 -15.869 -2.444 10.626 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -13.112 -2.382 11.904 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -14.590 -2.378 12.846 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -13.701 -4.568 10.920 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -13.638 -4.649 12.670 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -15.009 -6.436 10.749 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -16.710 -6.440 11.226 1.00 0.00 H new ATOM 469 N PHE A 28 -14.164 0.374 10.720 1.00 0.00 N ATOM 470 CA PHE A 28 -14.331 1.830 10.905 1.00 0.00 C ATOM 471 C PHE A 28 -15.279 2.376 9.834 1.00 0.00 C ATOM 472 O PHE A 28 -16.134 3.228 10.111 1.00 0.00 O ATOM 473 CB PHE A 28 -12.976 2.573 10.853 1.00 0.00 C ATOM 474 CG PHE A 28 -13.122 4.086 11.036 1.00 0.00 C ATOM 475 CD1 PHE A 28 -13.494 4.614 12.271 1.00 0.00 C ATOM 476 CD2 PHE A 28 -12.939 4.974 9.973 1.00 0.00 C ATOM 477 CE1 PHE A 28 -13.670 5.975 12.438 1.00 0.00 C ATOM 478 CE2 PHE A 28 -13.122 6.333 10.147 1.00 0.00 C ATOM 479 CZ PHE A 28 -13.487 6.831 11.378 1.00 0.00 C ATOM 0 H PHE A 28 -13.277 0.102 10.297 1.00 0.00 H new ATOM 0 HA PHE A 28 -14.757 2.001 11.894 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -12.321 2.179 11.630 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -12.493 2.372 9.897 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -13.647 3.951 13.109 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -12.651 4.594 9.004 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -13.952 6.367 13.404 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -12.978 7.006 9.315 1.00 0.00 H new ATOM 0 HZ PHE A 28 -13.629 7.893 11.511 1.00 0.00 H new ATOM 489 N LEU A 29 -15.093 1.876 8.607 1.00 0.00 N ATOM 490 CA LEU A 29 -15.916 2.244 7.447 1.00 0.00 C ATOM 491 C LEU A 29 -17.395 1.875 7.676 1.00 0.00 C ATOM 492 O LEU A 29 -18.283 2.653 7.331 1.00 0.00 O ATOM 493 CB LEU A 29 -15.346 1.597 6.146 1.00 0.00 C ATOM 494 CG LEU A 29 -14.340 2.472 5.321 1.00 0.00 C ATOM 495 CD1 LEU A 29 -13.186 3.053 6.174 1.00 0.00 C ATOM 496 CD2 LEU A 29 -13.810 1.680 4.106 1.00 0.00 C ATOM 0 H LEU A 29 -14.362 1.199 8.389 1.00 0.00 H new ATOM 0 HA LEU A 29 -15.875 3.326 7.322 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -14.848 0.666 6.416 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -16.183 1.335 5.499 1.00 0.00 H new ATOM 0 HG LEU A 29 -14.896 3.337 4.960 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -12.528 3.647 5.540 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -13.598 3.684 6.962 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -12.618 2.237 6.622 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -13.113 2.301 3.543 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -13.298 0.782 4.452 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -14.644 1.398 3.464 1.00 0.00 H new ATOM 508 N GLN A 30 -17.646 0.700 8.293 1.00 0.00 N ATOM 509 CA GLN A 30 -19.004 0.241 8.603 1.00 0.00 C ATOM 510 C GLN A 30 -19.594 1.062 9.743 1.00 0.00 C ATOM 511 O GLN A 30 -20.791 1.287 9.763 1.00 0.00 O ATOM 512 CB GLN A 30 -19.028 -1.277 8.926 1.00 0.00 C ATOM 513 CG GLN A 30 -18.561 -1.694 10.342 1.00 0.00 C ATOM 514 CD GLN A 30 -19.701 -1.944 11.337 1.00 0.00 C ATOM 515 OE1 GLN A 30 -20.717 -2.540 10.996 1.00 0.00 O ATOM 516 NE2 GLN A 30 -19.581 -1.391 12.525 1.00 0.00 N ATOM 0 H GLN A 30 -16.914 0.052 8.585 1.00 0.00 H new ATOM 0 HA GLN A 30 -19.625 0.391 7.720 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -20.046 -1.639 8.783 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -18.402 -1.790 8.196 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -17.960 -2.600 10.261 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -17.911 -0.915 10.741 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -18.721 -0.903 12.776 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -20.348 -1.451 13.195 1.00 0.00 H new ATOM 525 N LYS A 31 -18.748 1.507 10.705 1.00 0.00 N ATOM 526 CA LYS A 31 -19.221 2.386 11.786 1.00 0.00 C ATOM 527 C LYS A 31 -19.733 3.707 11.199 1.00 0.00 C ATOM 528 O LYS A 31 -20.921 3.995 11.308 1.00 0.00 O ATOM 529 CB LYS A 31 -18.145 2.625 12.888 1.00 0.00 C ATOM 530 CG LYS A 31 -18.058 1.497 13.950 1.00 0.00 C ATOM 531 CD LYS A 31 -19.423 1.194 14.643 1.00 0.00 C ATOM 532 CE LYS A 31 -20.061 2.421 15.326 1.00 0.00 C ATOM 533 NZ LYS A 31 -21.404 2.119 15.890 1.00 0.00 N ATOM 0 H LYS A 31 -17.756 1.274 10.749 1.00 0.00 H new ATOM 0 HA LYS A 31 -20.046 1.878 12.285 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -17.171 2.735 12.411 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -18.361 3.567 13.392 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -17.690 0.588 13.475 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -17.328 1.778 14.709 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -20.118 0.801 13.900 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -19.276 0.411 15.387 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -19.405 2.772 16.123 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -20.147 3.232 14.603 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -21.554 2.684 16.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -22.136 2.354 15.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -21.462 1.108 16.125 1.00 0.00 H new ATOM 547 N LEU A 32 -18.869 4.440 10.477 1.00 0.00 N ATOM 548 CA LEU A 32 -19.228 5.761 9.925 1.00 0.00 C ATOM 549 C LEU A 32 -20.414 5.636 8.939 1.00 0.00 C ATOM 550 O LEU A 32 -21.241 6.538 8.857 1.00 0.00 O ATOM 551 CB LEU A 32 -17.979 6.464 9.288 1.00 0.00 C ATOM 552 CG LEU A 32 -17.463 5.950 7.884 1.00 0.00 C ATOM 553 CD1 LEU A 32 -18.182 6.649 6.695 1.00 0.00 C ATOM 554 CD2 LEU A 32 -15.926 6.085 7.756 1.00 0.00 C ATOM 0 H LEU A 32 -17.918 4.142 10.261 1.00 0.00 H new ATOM 0 HA LEU A 32 -19.561 6.404 10.740 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -18.209 7.525 9.189 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -17.154 6.381 9.996 1.00 0.00 H new ATOM 0 HG LEU A 32 -17.714 4.891 7.834 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -17.791 6.261 5.754 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -19.253 6.453 6.752 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -18.006 7.724 6.745 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -15.609 5.722 6.778 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -15.642 7.132 7.864 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -15.443 5.496 8.536 1.00 0.00 H new ATOM 566 N ALA A 33 -20.488 4.483 8.232 1.00 0.00 N ATOM 567 CA ALA A 33 -21.562 4.193 7.262 1.00 0.00 C ATOM 568 C ALA A 33 -22.917 4.020 7.976 1.00 0.00 C ATOM 569 O ALA A 33 -23.877 4.728 7.669 1.00 0.00 O ATOM 570 CB ALA A 33 -21.219 2.942 6.436 1.00 0.00 C ATOM 0 H ALA A 33 -19.804 3.731 8.321 1.00 0.00 H new ATOM 0 HA ALA A 33 -21.645 5.042 6.583 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -22.022 2.743 5.726 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -20.288 3.108 5.894 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -21.103 2.087 7.102 1.00 0.00 H new ATOM 576 N LYS A 34 -22.973 3.074 8.932 1.00 0.00 N ATOM 577 CA LYS A 34 -24.201 2.752 9.703 1.00 0.00 C ATOM 578 C LYS A 34 -24.723 3.984 10.469 1.00 0.00 C ATOM 579 O LYS A 34 -25.932 4.248 10.482 1.00 0.00 O ATOM 580 CB LYS A 34 -23.943 1.588 10.704 1.00 0.00 C ATOM 581 CG LYS A 34 -23.675 0.207 10.058 1.00 0.00 C ATOM 582 CD LYS A 34 -23.436 -0.899 11.114 1.00 0.00 C ATOM 583 CE LYS A 34 -24.658 -1.148 12.017 1.00 0.00 C ATOM 584 NZ LYS A 34 -24.372 -2.102 13.121 1.00 0.00 N ATOM 0 H LYS A 34 -22.168 2.506 9.197 1.00 0.00 H new ATOM 0 HA LYS A 34 -24.959 2.441 8.984 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -23.089 1.850 11.329 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -24.806 1.501 11.364 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -24.523 -0.069 9.431 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -22.805 0.277 9.405 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -23.172 -1.827 10.606 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -22.584 -0.622 11.735 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -24.992 -0.200 12.439 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -25.479 -1.534 11.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -25.228 -2.233 13.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -24.080 -3.017 12.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -23.608 -1.724 13.717 1.00 0.00 H new ATOM 598 N GLU A 35 -23.795 4.745 11.076 1.00 0.00 N ATOM 599 CA GLU A 35 -24.134 5.948 11.861 1.00 0.00 C ATOM 600 C GLU A 35 -24.621 7.098 10.940 1.00 0.00 C ATOM 601 O GLU A 35 -25.307 8.009 11.396 1.00 0.00 O ATOM 602 CB GLU A 35 -22.929 6.414 12.724 1.00 0.00 C ATOM 603 CG GLU A 35 -22.291 5.351 13.649 1.00 0.00 C ATOM 604 CD GLU A 35 -23.289 4.590 14.539 1.00 0.00 C ATOM 605 OE1 GLU A 35 -23.715 5.140 15.573 1.00 0.00 O ATOM 606 OE2 GLU A 35 -23.643 3.426 14.217 1.00 0.00 O ATOM 0 H GLU A 35 -22.795 4.546 11.038 1.00 0.00 H new ATOM 0 HA GLU A 35 -24.950 5.681 12.533 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -22.156 6.792 12.055 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -23.255 7.252 13.341 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -21.751 4.631 13.034 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -21.555 5.840 14.288 1.00 0.00 H new ATOM 613 N SER A 36 -24.241 7.046 9.648 1.00 0.00 N ATOM 614 CA SER A 36 -24.740 7.986 8.614 1.00 0.00 C ATOM 615 C SER A 36 -26.115 7.543 8.068 1.00 0.00 C ATOM 616 O SER A 36 -26.892 8.377 7.583 1.00 0.00 O ATOM 617 CB SER A 36 -23.702 8.109 7.472 1.00 0.00 C ATOM 618 OG SER A 36 -22.518 8.745 7.945 1.00 0.00 O ATOM 0 H SER A 36 -23.582 6.355 9.289 1.00 0.00 H new ATOM 0 HA SER A 36 -24.876 8.965 9.073 1.00 0.00 H new ATOM 0 HB2 SER A 36 -23.461 7.120 7.083 1.00 0.00 H new ATOM 0 HB3 SER A 36 -24.125 8.682 6.647 1.00 0.00 H new ATOM 0 HG SER A 36 -21.876 8.065 8.238 1.00 0.00 H new ATOM 624 N GLY A 37 -26.405 6.232 8.157 1.00 0.00 N ATOM 625 CA GLY A 37 -27.684 5.667 7.690 1.00 0.00 C ATOM 626 C GLY A 37 -27.568 4.909 6.365 1.00 0.00 C ATOM 627 O GLY A 37 -28.530 4.860 5.585 1.00 0.00 O ATOM 0 H GLY A 37 -25.766 5.541 8.551 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -28.074 4.993 8.452 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -28.409 6.473 7.576 1.00 0.00 H new ATOM 631 N PHE A 38 -26.381 4.324 6.109 1.00 0.00 N ATOM 632 CA PHE A 38 -26.128 3.476 4.924 1.00 0.00 C ATOM 633 C PHE A 38 -26.972 2.189 5.015 1.00 0.00 C ATOM 634 O PHE A 38 -26.811 1.390 5.948 1.00 0.00 O ATOM 635 CB PHE A 38 -24.614 3.161 4.815 1.00 0.00 C ATOM 636 CG PHE A 38 -24.215 2.248 3.655 1.00 0.00 C ATOM 637 CD1 PHE A 38 -24.503 2.590 2.334 1.00 0.00 C ATOM 638 CD2 PHE A 38 -23.550 1.044 3.887 1.00 0.00 C ATOM 639 CE1 PHE A 38 -24.138 1.756 1.287 1.00 0.00 C ATOM 640 CE2 PHE A 38 -23.188 0.219 2.844 1.00 0.00 C ATOM 641 CZ PHE A 38 -23.483 0.572 1.544 1.00 0.00 C ATOM 0 H PHE A 38 -25.569 4.425 6.718 1.00 0.00 H new ATOM 0 HA PHE A 38 -26.424 4.008 4.020 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -24.071 4.101 4.718 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -24.288 2.699 5.747 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -25.017 3.516 2.123 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -23.315 0.754 4.900 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -24.368 2.036 0.269 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -22.671 -0.708 3.046 1.00 0.00 H new ATOM 0 HZ PHE A 38 -23.201 -0.078 0.729 1.00 0.00 H new ATOM 651 N ASP A 39 -27.868 2.015 4.032 1.00 0.00 N ATOM 652 CA ASP A 39 -28.933 0.994 4.059 1.00 0.00 C ATOM 653 C ASP A 39 -28.405 -0.393 3.638 1.00 0.00 C ATOM 654 O ASP A 39 -28.942 -1.423 4.061 1.00 0.00 O ATOM 655 CB ASP A 39 -30.097 1.449 3.136 1.00 0.00 C ATOM 656 CG ASP A 39 -31.344 0.543 3.210 1.00 0.00 C ATOM 657 OD1 ASP A 39 -32.160 0.709 4.142 1.00 0.00 O ATOM 658 OD2 ASP A 39 -31.521 -0.333 2.339 1.00 0.00 O ATOM 0 H ASP A 39 -27.876 2.584 3.186 1.00 0.00 H new ATOM 0 HA ASP A 39 -29.297 0.895 5.082 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -30.383 2.466 3.403 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -29.741 1.478 2.106 1.00 0.00 H new ATOM 663 N GLY A 40 -27.342 -0.408 2.807 1.00 0.00 N ATOM 664 CA GLY A 40 -26.722 -1.659 2.349 1.00 0.00 C ATOM 665 C GLY A 40 -25.733 -2.223 3.371 1.00 0.00 C ATOM 666 O GLY A 40 -25.609 -1.696 4.485 1.00 0.00 O ATOM 0 H GLY A 40 -26.898 0.435 2.442 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -27.500 -2.397 2.153 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -26.205 -1.482 1.406 1.00 0.00 H new ATOM 670 N GLU A 41 -25.016 -3.297 2.992 1.00 0.00 N ATOM 671 CA GLU A 41 -23.972 -3.909 3.838 1.00 0.00 C ATOM 672 C GLU A 41 -22.609 -3.271 3.523 1.00 0.00 C ATOM 673 O GLU A 41 -22.393 -2.772 2.413 1.00 0.00 O ATOM 674 CB GLU A 41 -23.921 -5.445 3.623 1.00 0.00 C ATOM 675 CG GLU A 41 -23.392 -5.917 2.245 1.00 0.00 C ATOM 676 CD GLU A 41 -23.359 -7.448 2.063 1.00 0.00 C ATOM 677 OE1 GLU A 41 -23.978 -8.183 2.862 1.00 0.00 O ATOM 678 OE2 GLU A 41 -22.724 -7.919 1.094 1.00 0.00 O ATOM 0 H GLU A 41 -25.143 -3.764 2.094 1.00 0.00 H new ATOM 0 HA GLU A 41 -24.214 -3.726 4.885 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -23.293 -5.881 4.400 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -24.925 -5.846 3.762 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -24.016 -5.484 1.463 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -22.385 -5.525 2.103 1.00 0.00 H new ATOM 685 N LEU A 42 -21.698 -3.297 4.502 1.00 0.00 N ATOM 686 CA LEU A 42 -20.350 -2.709 4.380 1.00 0.00 C ATOM 687 C LEU A 42 -19.466 -3.423 3.330 1.00 0.00 C ATOM 688 O LEU A 42 -18.520 -2.826 2.809 1.00 0.00 O ATOM 689 CB LEU A 42 -19.626 -2.700 5.739 1.00 0.00 C ATOM 690 CG LEU A 42 -19.467 -4.097 6.455 1.00 0.00 C ATOM 691 CD1 LEU A 42 -18.071 -4.237 7.091 1.00 0.00 C ATOM 692 CD2 LEU A 42 -20.583 -4.337 7.506 1.00 0.00 C ATOM 0 H LEU A 42 -21.872 -3.729 5.410 1.00 0.00 H new ATOM 0 HA LEU A 42 -20.503 -1.686 4.037 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -18.633 -2.274 5.595 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -20.165 -2.031 6.410 1.00 0.00 H new ATOM 0 HG LEU A 42 -19.571 -4.866 5.690 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -17.989 -5.209 7.578 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -17.308 -4.153 6.317 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -17.927 -3.448 7.829 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -20.437 -5.310 7.976 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -20.541 -3.557 8.266 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -21.556 -4.313 7.015 1.00 0.00 H new ATOM 704 N ALA A 43 -19.779 -4.695 3.028 1.00 0.00 N ATOM 705 CA ALA A 43 -19.116 -5.446 1.934 1.00 0.00 C ATOM 706 C ALA A 43 -19.476 -4.842 0.548 1.00 0.00 C ATOM 707 O ALA A 43 -18.751 -5.026 -0.437 1.00 0.00 O ATOM 708 CB ALA A 43 -19.516 -6.928 2.007 1.00 0.00 C ATOM 0 H ALA A 43 -20.490 -5.231 3.526 1.00 0.00 H new ATOM 0 HA ALA A 43 -18.036 -5.366 2.057 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -19.027 -7.477 1.202 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -19.208 -7.341 2.967 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -20.597 -7.019 1.904 1.00 0.00 H new ATOM 714 N ASP A 44 -20.605 -4.113 0.510 1.00 0.00 N ATOM 715 CA ASP A 44 -21.124 -3.424 -0.689 1.00 0.00 C ATOM 716 C ASP A 44 -20.761 -1.910 -0.656 1.00 0.00 C ATOM 717 O ASP A 44 -20.909 -1.205 -1.668 1.00 0.00 O ATOM 718 CB ASP A 44 -22.662 -3.632 -0.735 1.00 0.00 C ATOM 719 CG ASP A 44 -23.348 -3.073 -1.997 1.00 0.00 C ATOM 720 OD1 ASP A 44 -23.260 -3.714 -3.068 1.00 0.00 O ATOM 721 OD2 ASP A 44 -23.986 -2.000 -1.930 1.00 0.00 O ATOM 0 H ASP A 44 -21.197 -3.982 1.330 1.00 0.00 H new ATOM 0 HA ASP A 44 -20.670 -3.840 -1.588 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -22.873 -4.699 -0.665 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -23.105 -3.161 0.142 1.00 0.00 H new ATOM 726 N LEU A 45 -20.262 -1.434 0.515 1.00 0.00 N ATOM 727 CA LEU A 45 -19.894 -0.014 0.748 1.00 0.00 C ATOM 728 C LEU A 45 -18.791 0.437 -0.235 1.00 0.00 C ATOM 729 O LEU A 45 -17.628 0.035 -0.095 1.00 0.00 O ATOM 730 CB LEU A 45 -19.405 0.172 2.215 1.00 0.00 C ATOM 731 CG LEU A 45 -19.079 1.631 2.657 1.00 0.00 C ATOM 732 CD1 LEU A 45 -20.316 2.551 2.610 1.00 0.00 C ATOM 733 CD2 LEU A 45 -18.425 1.657 4.050 1.00 0.00 C ATOM 0 H LEU A 45 -20.103 -2.029 1.328 1.00 0.00 H new ATOM 0 HA LEU A 45 -20.777 0.602 0.580 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -20.170 -0.225 2.883 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -18.511 -0.436 2.357 1.00 0.00 H new ATOM 0 HG LEU A 45 -18.363 2.025 1.935 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -20.035 3.555 2.927 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -20.704 2.587 1.592 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -21.085 2.162 3.278 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -18.209 2.688 4.331 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -19.105 1.216 4.779 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -17.497 1.085 4.027 1.00 0.00 H new ATOM 745 N THR A 46 -19.174 1.251 -1.236 1.00 0.00 N ATOM 746 CA THR A 46 -18.256 1.715 -2.290 1.00 0.00 C ATOM 747 C THR A 46 -17.362 2.864 -1.790 1.00 0.00 C ATOM 748 O THR A 46 -17.812 3.721 -1.018 1.00 0.00 O ATOM 749 CB THR A 46 -19.027 2.174 -3.571 1.00 0.00 C ATOM 750 OG1 THR A 46 -19.958 3.212 -3.238 1.00 0.00 O ATOM 751 CG2 THR A 46 -19.769 1.005 -4.242 1.00 0.00 C ATOM 0 H THR A 46 -20.126 1.604 -1.336 1.00 0.00 H new ATOM 0 HA THR A 46 -17.627 0.864 -2.550 1.00 0.00 H new ATOM 0 HB THR A 46 -18.291 2.553 -4.280 1.00 0.00 H new ATOM 0 HG1 THR A 46 -20.435 3.495 -4.046 1.00 0.00 H new ATOM 0 HG21 THR A 46 -20.292 1.366 -5.128 1.00 0.00 H new ATOM 0 HG22 THR A 46 -19.052 0.237 -4.532 1.00 0.00 H new ATOM 0 HG23 THR A 46 -20.490 0.582 -3.542 1.00 0.00 H new ATOM 759 N ASP A 47 -16.102 2.873 -2.259 1.00 0.00 N ATOM 760 CA ASP A 47 -15.101 3.913 -1.953 1.00 0.00 C ATOM 761 C ASP A 47 -15.608 5.329 -2.295 1.00 0.00 C ATOM 762 O ASP A 47 -15.239 6.295 -1.634 1.00 0.00 O ATOM 763 CB ASP A 47 -13.794 3.603 -2.719 1.00 0.00 C ATOM 764 CG ASP A 47 -13.980 3.547 -4.252 1.00 0.00 C ATOM 765 OD1 ASP A 47 -14.509 2.532 -4.747 1.00 0.00 O ATOM 766 OD2 ASP A 47 -13.601 4.505 -4.963 1.00 0.00 O ATOM 0 H ASP A 47 -15.743 2.143 -2.874 1.00 0.00 H new ATOM 0 HA ASP A 47 -14.913 3.898 -0.879 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -13.051 4.364 -2.478 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -13.397 2.649 -2.373 1.00 0.00 H new ATOM 771 N ASP A 48 -16.478 5.411 -3.316 1.00 0.00 N ATOM 772 CA ASP A 48 -17.163 6.658 -3.724 1.00 0.00 C ATOM 773 C ASP A 48 -17.824 7.357 -2.514 1.00 0.00 C ATOM 774 O ASP A 48 -17.641 8.569 -2.303 1.00 0.00 O ATOM 775 CB ASP A 48 -18.231 6.332 -4.799 1.00 0.00 C ATOM 776 CG ASP A 48 -19.031 7.567 -5.262 1.00 0.00 C ATOM 777 OD1 ASP A 48 -18.577 8.276 -6.184 1.00 0.00 O ATOM 778 OD2 ASP A 48 -20.124 7.833 -4.717 1.00 0.00 O ATOM 0 H ASP A 48 -16.731 4.607 -3.890 1.00 0.00 H new ATOM 0 HA ASP A 48 -16.421 7.340 -4.138 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -17.741 5.881 -5.662 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -18.922 5.589 -4.400 1.00 0.00 H new ATOM 783 N ILE A 49 -18.562 6.560 -1.716 1.00 0.00 N ATOM 784 CA ILE A 49 -19.276 7.048 -0.518 1.00 0.00 C ATOM 785 C ILE A 49 -18.276 7.617 0.504 1.00 0.00 C ATOM 786 O ILE A 49 -18.435 8.750 0.969 1.00 0.00 O ATOM 787 CB ILE A 49 -20.133 5.906 0.155 1.00 0.00 C ATOM 788 CG1 ILE A 49 -21.094 5.262 -0.898 1.00 0.00 C ATOM 789 CG2 ILE A 49 -20.918 6.432 1.396 1.00 0.00 C ATOM 790 CD1 ILE A 49 -21.901 4.068 -0.405 1.00 0.00 C ATOM 0 H ILE A 49 -18.680 5.561 -1.883 1.00 0.00 H new ATOM 0 HA ILE A 49 -19.956 7.836 -0.840 1.00 0.00 H new ATOM 0 HB ILE A 49 -19.451 5.136 0.516 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -21.787 6.027 -1.248 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -20.504 4.949 -1.759 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -21.496 5.618 1.833 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -20.215 6.815 2.136 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -21.592 7.231 1.088 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -22.534 3.698 -1.212 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -21.222 3.278 -0.085 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -22.525 4.373 0.435 1.00 0.00 H new ATOM 802 N LEU A 50 -17.224 6.827 0.803 1.00 0.00 N ATOM 803 CA LEU A 50 -16.228 7.182 1.831 1.00 0.00 C ATOM 804 C LEU A 50 -15.510 8.491 1.486 1.00 0.00 C ATOM 805 O LEU A 50 -15.386 9.373 2.336 1.00 0.00 O ATOM 806 CB LEU A 50 -15.168 6.062 2.044 1.00 0.00 C ATOM 807 CG LEU A 50 -15.657 4.735 2.696 1.00 0.00 C ATOM 808 CD1 LEU A 50 -16.566 4.999 3.907 1.00 0.00 C ATOM 809 CD2 LEU A 50 -16.323 3.805 1.679 1.00 0.00 C ATOM 0 H LEU A 50 -17.043 5.935 0.343 1.00 0.00 H new ATOM 0 HA LEU A 50 -16.788 7.307 2.758 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -14.731 5.821 1.075 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -14.367 6.468 2.663 1.00 0.00 H new ATOM 0 HG LEU A 50 -14.771 4.217 3.063 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -16.887 4.049 4.335 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -16.017 5.568 4.657 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -17.440 5.567 3.589 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -16.648 2.892 2.179 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -17.186 4.305 1.239 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -15.610 3.554 0.894 1.00 0.00 H new ATOM 821 N ILE A 51 -15.040 8.605 0.236 1.00 0.00 N ATOM 822 CA ILE A 51 -14.280 9.774 -0.208 1.00 0.00 C ATOM 823 C ILE A 51 -15.124 11.055 -0.039 1.00 0.00 C ATOM 824 O ILE A 51 -14.799 11.860 0.818 1.00 0.00 O ATOM 825 CB ILE A 51 -13.697 9.604 -1.672 1.00 0.00 C ATOM 826 CG1 ILE A 51 -12.359 8.766 -1.669 1.00 0.00 C ATOM 827 CG2 ILE A 51 -13.446 10.975 -2.361 1.00 0.00 C ATOM 828 CD1 ILE A 51 -12.384 7.423 -0.949 1.00 0.00 C ATOM 0 H ILE A 51 -15.175 7.897 -0.486 1.00 0.00 H new ATOM 0 HA ILE A 51 -13.404 9.870 0.433 1.00 0.00 H new ATOM 0 HB ILE A 51 -14.453 9.063 -2.241 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -12.068 8.590 -2.704 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -11.578 9.377 -1.218 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -13.047 10.811 -3.362 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -14.385 11.525 -2.430 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -12.730 11.551 -1.775 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -11.404 6.952 -1.023 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -12.634 7.577 0.101 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -13.132 6.777 -1.409 1.00 0.00 H new ATOM 840 N TYR A 52 -16.252 11.165 -0.767 1.00 0.00 N ATOM 841 CA TYR A 52 -17.125 12.370 -0.742 1.00 0.00 C ATOM 842 C TYR A 52 -17.580 12.741 0.694 1.00 0.00 C ATOM 843 O TYR A 52 -17.500 13.914 1.098 1.00 0.00 O ATOM 844 CB TYR A 52 -18.359 12.158 -1.656 1.00 0.00 C ATOM 845 CG TYR A 52 -19.398 13.298 -1.609 1.00 0.00 C ATOM 846 CD1 TYR A 52 -19.108 14.566 -2.126 1.00 0.00 C ATOM 847 CD2 TYR A 52 -20.662 13.110 -1.030 1.00 0.00 C ATOM 848 CE1 TYR A 52 -20.037 15.591 -2.076 1.00 0.00 C ATOM 849 CE2 TYR A 52 -21.590 14.137 -0.980 1.00 0.00 C ATOM 850 CZ TYR A 52 -21.273 15.372 -1.501 1.00 0.00 C ATOM 851 OH TYR A 52 -22.199 16.396 -1.445 1.00 0.00 O ATOM 0 H TYR A 52 -16.588 10.429 -1.388 1.00 0.00 H new ATOM 0 HA TYR A 52 -16.532 13.204 -1.118 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -18.017 12.038 -2.684 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -18.849 11.226 -1.373 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -18.141 14.748 -2.572 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -20.916 12.146 -0.615 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -19.795 16.560 -2.486 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -22.559 13.970 -0.534 1.00 0.00 H new ATOM 0 HH TYR A 52 -22.170 16.815 -0.560 1.00 0.00 H new ATOM 861 N HIS A 53 -18.008 11.720 1.457 1.00 0.00 N ATOM 862 CA HIS A 53 -18.589 11.890 2.811 1.00 0.00 C ATOM 863 C HIS A 53 -17.553 12.492 3.778 1.00 0.00 C ATOM 864 O HIS A 53 -17.850 13.422 4.545 1.00 0.00 O ATOM 865 CB HIS A 53 -19.106 10.529 3.350 1.00 0.00 C ATOM 866 CG HIS A 53 -19.989 10.627 4.561 1.00 0.00 C ATOM 867 ND1 HIS A 53 -21.357 10.646 4.471 1.00 0.00 N ATOM 868 CD2 HIS A 53 -19.701 10.692 5.886 1.00 0.00 C ATOM 869 CE1 HIS A 53 -21.875 10.721 5.672 1.00 0.00 C ATOM 870 NE2 HIS A 53 -20.898 10.746 6.557 1.00 0.00 N ATOM 0 H HIS A 53 -17.963 10.747 1.155 1.00 0.00 H new ATOM 0 HA HIS A 53 -19.430 12.580 2.739 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -19.657 10.025 2.556 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -18.249 9.901 3.592 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -18.716 10.700 6.329 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -22.930 10.757 5.900 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -21.012 10.797 7.569 1.00 0.00 H new ATOM 879 N LEU A 54 -16.336 11.951 3.714 1.00 0.00 N ATOM 880 CA LEU A 54 -15.214 12.353 4.575 1.00 0.00 C ATOM 881 C LEU A 54 -14.551 13.639 4.053 1.00 0.00 C ATOM 882 O LEU A 54 -13.941 14.368 4.818 1.00 0.00 O ATOM 883 CB LEU A 54 -14.183 11.191 4.715 1.00 0.00 C ATOM 884 CG LEU A 54 -14.511 10.077 5.768 1.00 0.00 C ATOM 885 CD1 LEU A 54 -14.555 10.657 7.194 1.00 0.00 C ATOM 886 CD2 LEU A 54 -15.804 9.303 5.441 1.00 0.00 C ATOM 0 H LEU A 54 -16.095 11.211 3.055 1.00 0.00 H new ATOM 0 HA LEU A 54 -15.605 12.570 5.569 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -14.073 10.715 3.740 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -13.216 11.624 4.969 1.00 0.00 H new ATOM 0 HG LEU A 54 -13.698 9.353 5.716 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -14.785 9.862 7.903 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -13.587 11.094 7.439 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -15.325 11.427 7.250 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -15.978 8.546 6.205 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -16.646 9.995 5.417 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -15.703 8.821 4.469 1.00 0.00 H new ATOM 898 N LYS A 55 -14.689 13.898 2.747 1.00 0.00 N ATOM 899 CA LYS A 55 -14.010 15.008 2.052 1.00 0.00 C ATOM 900 C LYS A 55 -14.671 16.358 2.367 1.00 0.00 C ATOM 901 O LYS A 55 -14.000 17.384 2.412 1.00 0.00 O ATOM 902 CB LYS A 55 -14.036 14.706 0.543 1.00 0.00 C ATOM 903 CG LYS A 55 -13.090 15.525 -0.341 1.00 0.00 C ATOM 904 CD LYS A 55 -12.918 14.878 -1.736 1.00 0.00 C ATOM 905 CE LYS A 55 -14.254 14.672 -2.471 1.00 0.00 C ATOM 906 NZ LYS A 55 -14.056 14.452 -3.927 1.00 0.00 N ATOM 0 H LYS A 55 -15.281 13.339 2.133 1.00 0.00 H new ATOM 0 HA LYS A 55 -12.979 15.087 2.397 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -13.803 13.650 0.404 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -15.054 14.858 0.183 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -13.479 16.537 -0.453 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -12.118 15.610 0.145 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -12.268 15.507 -2.344 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -12.418 13.916 -1.625 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -14.776 13.817 -2.042 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -14.891 15.544 -2.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -14.979 14.317 -4.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -13.580 15.279 -4.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -13.470 13.606 -4.074 1.00 0.00 H new ATOM 920 N MET A 56 -15.999 16.325 2.588 1.00 0.00 N ATOM 921 CA MET A 56 -16.787 17.523 2.955 1.00 0.00 C ATOM 922 C MET A 56 -16.320 18.099 4.314 1.00 0.00 C ATOM 923 O MET A 56 -16.146 19.316 4.454 1.00 0.00 O ATOM 924 CB MET A 56 -18.300 17.185 2.990 1.00 0.00 C ATOM 925 CG MET A 56 -18.903 16.826 1.619 1.00 0.00 C ATOM 926 SD MET A 56 -20.672 16.450 1.699 1.00 0.00 S ATOM 927 CE MET A 56 -20.695 14.998 2.747 1.00 0.00 C ATOM 0 H MET A 56 -16.556 15.473 2.518 1.00 0.00 H new ATOM 0 HA MET A 56 -16.622 18.287 2.195 1.00 0.00 H new ATOM 0 HB2 MET A 56 -18.458 16.350 3.673 1.00 0.00 H new ATOM 0 HB3 MET A 56 -18.841 18.038 3.399 1.00 0.00 H new ATOM 0 HG2 MET A 56 -18.745 17.656 0.930 1.00 0.00 H new ATOM 0 HG3 MET A 56 -18.373 15.966 1.209 1.00 0.00 H new ATOM 0 HE1 MET A 56 -21.213 14.187 2.234 1.00 0.00 H new ATOM 0 HE2 MET A 56 -19.672 14.693 2.968 1.00 0.00 H new ATOM 0 HE3 MET A 56 -21.214 15.229 3.677 1.00 0.00 H new