USER MOD reduce.3.24.130724 H: found=0, std=0, add=431, rem=0, adj=10 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 94:sc= 1.18 USER MOD Set 1.2: A 53 HIS : no HD1:sc= -0.11 K(o=1.1,f=0.061) USER MOD Set 2.1: A 14 GLN :FLIP amide:sc=-0.00472 X(o=-0.74,f=-0.35) USER MOD Set 2.2: A 18 GLN :FLIP amide:sc= -0.348 X(o=-0.59,f=-0.35) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 176:sc= 0 (180deg=-0.0225) USER MOD Single : A 24 ASN :FLIP amide:sc= 0 F(o=-0.61,f=0) USER MOD Single : A 27 GLN : amide:sc= -0.0669 X(o=-0.067,f=-0.33) USER MOD Single : A 30 GLN :FLIP amide:sc= 0 F(o=-1.5,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ -167:sc= -0.552 (180deg=-0.865) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 MET CE :methyl 142:sc= -1.01 (180deg=-2.48!) USER MOD ----------------------------------------------------------------- ATOM 75 N ARG A 5 -7.813 2.121 -2.338 1.00 0.00 N ATOM 76 CA ARG A 5 -8.796 2.498 -1.305 1.00 0.00 C ATOM 77 C ARG A 5 -8.105 2.930 -0.004 1.00 0.00 C ATOM 78 O ARG A 5 -8.509 3.917 0.610 1.00 0.00 O ATOM 79 CB ARG A 5 -9.797 1.351 -1.022 1.00 0.00 C ATOM 80 CG ARG A 5 -10.781 1.094 -2.178 1.00 0.00 C ATOM 81 CD ARG A 5 -11.834 0.033 -1.825 1.00 0.00 C ATOM 82 NE ARG A 5 -12.961 0.033 -2.771 1.00 0.00 N ATOM 83 CZ ARG A 5 -14.022 -0.774 -2.700 1.00 0.00 C ATOM 84 NH1 ARG A 5 -14.063 -1.778 -1.831 1.00 0.00 N ATOM 85 NH2 ARG A 5 -15.031 -0.590 -3.523 1.00 0.00 N ATOM 0 HA ARG A 5 -9.355 3.348 -1.697 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -9.241 0.436 -0.819 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -10.362 1.587 -0.120 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -11.282 2.026 -2.439 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -10.226 0.772 -3.059 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -11.367 -0.952 -1.819 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -12.208 0.215 -0.817 1.00 0.00 H new ATOM 0 HE ARG A 5 -12.929 0.701 -3.541 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -13.275 -1.942 -1.204 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -14.882 -2.385 -1.791 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -14.999 0.165 -4.209 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -15.846 -1.202 -3.476 1.00 0.00 H new ATOM 99 N LEU A 6 -7.051 2.197 0.381 1.00 0.00 N ATOM 100 CA LEU A 6 -6.271 2.490 1.593 1.00 0.00 C ATOM 101 C LEU A 6 -5.615 3.884 1.472 1.00 0.00 C ATOM 102 O LEU A 6 -5.606 4.655 2.430 1.00 0.00 O ATOM 103 CB LEU A 6 -5.219 1.354 1.834 1.00 0.00 C ATOM 104 CG LEU A 6 -4.444 1.310 3.213 1.00 0.00 C ATOM 105 CD1 LEU A 6 -3.282 2.325 3.297 1.00 0.00 C ATOM 106 CD2 LEU A 6 -5.416 1.461 4.403 1.00 0.00 C ATOM 0 H LEU A 6 -6.715 1.385 -0.138 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.928 2.516 2.462 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.731 0.399 1.713 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.475 1.420 1.040 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.982 0.325 3.271 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.795 2.241 4.268 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.559 2.116 2.509 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.672 3.335 3.173 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.855 1.427 5.337 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.938 2.415 4.328 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.142 0.648 4.386 1.00 0.00 H new ATOM 118 N ASN A 7 -5.107 4.200 0.274 1.00 0.00 N ATOM 119 CA ASN A 7 -4.439 5.489 0.005 1.00 0.00 C ATOM 120 C ASN A 7 -5.433 6.677 0.094 1.00 0.00 C ATOM 121 O ASN A 7 -5.175 7.669 0.807 1.00 0.00 O ATOM 122 CB ASN A 7 -3.737 5.468 -1.376 1.00 0.00 C ATOM 123 CG ASN A 7 -2.592 4.455 -1.451 1.00 0.00 C ATOM 124 OD1 ASN A 7 -2.790 3.299 -1.831 1.00 0.00 O ATOM 125 ND2 ASN A 7 -1.392 4.875 -1.081 1.00 0.00 N ATOM 0 H ASN A 7 -5.144 3.578 -0.533 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.682 5.632 0.776 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.471 5.235 -2.147 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -3.349 6.463 -1.595 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -0.598 4.235 -1.105 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -1.262 5.838 -0.772 1.00 0.00 H new ATOM 132 N GLU A 8 -6.580 6.545 -0.592 1.00 0.00 N ATOM 133 CA GLU A 8 -7.572 7.639 -0.714 1.00 0.00 C ATOM 134 C GLU A 8 -8.316 7.898 0.617 1.00 0.00 C ATOM 135 O GLU A 8 -8.653 9.047 0.930 1.00 0.00 O ATOM 136 CB GLU A 8 -8.551 7.361 -1.883 1.00 0.00 C ATOM 137 CG GLU A 8 -9.354 6.055 -1.781 1.00 0.00 C ATOM 138 CD GLU A 8 -10.097 5.698 -3.080 1.00 0.00 C ATOM 139 OE1 GLU A 8 -11.223 6.188 -3.295 1.00 0.00 O ATOM 140 OE2 GLU A 8 -9.543 4.939 -3.898 1.00 0.00 O ATOM 0 H GLU A 8 -6.849 5.688 -1.075 1.00 0.00 H new ATOM 0 HA GLU A 8 -7.030 8.556 -0.945 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -9.252 8.193 -1.952 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -7.983 7.345 -2.813 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -8.679 5.240 -1.521 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -10.076 6.142 -0.969 1.00 0.00 H new ATOM 147 N VAL A 9 -8.525 6.846 1.432 1.00 0.00 N ATOM 148 CA VAL A 9 -9.086 7.021 2.788 1.00 0.00 C ATOM 149 C VAL A 9 -8.045 7.730 3.693 1.00 0.00 C ATOM 150 O VAL A 9 -8.398 8.543 4.514 1.00 0.00 O ATOM 151 CB VAL A 9 -9.615 5.687 3.451 1.00 0.00 C ATOM 152 CG1 VAL A 9 -10.737 5.042 2.602 1.00 0.00 C ATOM 153 CG2 VAL A 9 -8.476 4.685 3.749 1.00 0.00 C ATOM 0 H VAL A 9 -8.318 5.879 1.181 1.00 0.00 H new ATOM 0 HA VAL A 9 -9.973 7.646 2.682 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.045 5.962 4.414 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.079 4.127 3.086 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.571 5.738 2.512 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.353 4.806 1.610 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.892 3.786 4.204 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -7.971 4.421 2.820 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.761 5.140 4.434 1.00 0.00 H new ATOM 163 N ILE A 10 -6.749 7.461 3.502 1.00 0.00 N ATOM 164 CA ILE A 10 -5.672 8.203 4.212 1.00 0.00 C ATOM 165 C ILE A 10 -5.536 9.672 3.680 1.00 0.00 C ATOM 166 O ILE A 10 -4.889 10.517 4.308 1.00 0.00 O ATOM 167 CB ILE A 10 -4.316 7.376 4.163 1.00 0.00 C ATOM 168 CG1 ILE A 10 -4.486 6.035 4.961 1.00 0.00 C ATOM 169 CG2 ILE A 10 -3.068 8.155 4.667 1.00 0.00 C ATOM 170 CD1 ILE A 10 -4.869 6.190 6.436 1.00 0.00 C ATOM 0 H ILE A 10 -6.409 6.739 2.866 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.941 8.305 5.263 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.122 7.172 3.110 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.248 5.433 4.467 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.552 5.477 4.903 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.188 7.516 4.599 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -2.920 9.043 4.052 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.220 8.454 5.704 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.961 5.205 6.894 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.098 6.760 6.954 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.821 6.715 6.511 1.00 0.00 H new ATOM 182 N GLU A 11 -6.202 9.999 2.553 1.00 0.00 N ATOM 183 CA GLU A 11 -6.256 11.396 2.049 1.00 0.00 C ATOM 184 C GLU A 11 -7.267 12.268 2.843 1.00 0.00 C ATOM 185 O GLU A 11 -6.921 13.364 3.289 1.00 0.00 O ATOM 186 CB GLU A 11 -6.586 11.443 0.530 1.00 0.00 C ATOM 187 CG GLU A 11 -5.556 10.746 -0.379 1.00 0.00 C ATOM 188 CD GLU A 11 -4.131 11.295 -0.198 1.00 0.00 C ATOM 189 OE1 GLU A 11 -3.847 12.407 -0.691 1.00 0.00 O ATOM 190 OE2 GLU A 11 -3.291 10.621 0.440 1.00 0.00 O ATOM 0 H GLU A 11 -6.707 9.326 1.977 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.261 11.815 2.201 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -7.561 10.982 0.370 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -6.673 12.486 0.224 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -5.558 9.677 -0.168 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -5.857 10.866 -1.420 1.00 0.00 H new ATOM 197 N LEU A 12 -8.530 11.797 2.996 1.00 0.00 N ATOM 198 CA LEU A 12 -9.633 12.624 3.633 1.00 0.00 C ATOM 199 C LEU A 12 -10.147 12.083 4.995 1.00 0.00 C ATOM 200 O LEU A 12 -10.838 12.795 5.733 1.00 0.00 O ATOM 201 CB LEU A 12 -10.843 12.853 2.649 1.00 0.00 C ATOM 202 CG LEU A 12 -11.296 11.682 1.695 1.00 0.00 C ATOM 203 CD1 LEU A 12 -10.407 11.611 0.438 1.00 0.00 C ATOM 204 CD2 LEU A 12 -11.367 10.317 2.408 1.00 0.00 C ATOM 0 H LEU A 12 -8.826 10.867 2.699 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.157 13.581 3.846 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -11.706 13.137 3.252 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.597 13.710 2.022 1.00 0.00 H new ATOM 0 HG LEU A 12 -12.313 11.917 1.382 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -10.744 10.794 -0.200 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -10.475 12.551 -0.109 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -9.372 11.438 0.733 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -11.684 9.552 1.699 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.384 10.061 2.802 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -12.083 10.372 3.228 1.00 0.00 H new ATOM 216 N LEU A 13 -9.842 10.831 5.300 1.00 0.00 N ATOM 217 CA LEU A 13 -10.305 10.142 6.533 1.00 0.00 C ATOM 218 C LEU A 13 -9.166 10.041 7.564 1.00 0.00 C ATOM 219 O LEU A 13 -9.400 9.582 8.681 1.00 0.00 O ATOM 220 CB LEU A 13 -10.926 8.752 6.121 1.00 0.00 C ATOM 221 CG LEU A 13 -10.912 7.543 7.136 1.00 0.00 C ATOM 222 CD1 LEU A 13 -12.147 6.625 6.959 1.00 0.00 C ATOM 223 CD2 LEU A 13 -9.600 6.715 7.004 1.00 0.00 C ATOM 0 H LEU A 13 -9.260 10.243 4.703 1.00 0.00 H new ATOM 0 HA LEU A 13 -11.085 10.716 7.033 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.966 8.931 5.846 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.410 8.422 5.219 1.00 0.00 H new ATOM 0 HG LEU A 13 -10.955 7.970 8.138 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -12.098 5.806 7.677 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -13.056 7.202 7.128 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -12.157 6.220 5.947 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.618 5.889 7.715 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.519 6.320 5.991 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.743 7.355 7.213 1.00 0.00 H new ATOM 235 N GLN A 14 -7.953 10.546 7.193 1.00 0.00 N ATOM 236 CA GLN A 14 -6.733 10.452 8.039 1.00 0.00 C ATOM 237 C GLN A 14 -7.047 10.778 9.539 1.00 0.00 C ATOM 238 O GLN A 14 -6.933 9.865 10.353 1.00 0.00 O ATOM 239 CB GLN A 14 -5.563 11.351 7.477 1.00 0.00 C ATOM 240 CG GLN A 14 -4.180 10.665 7.334 1.00 0.00 C ATOM 241 CD GLN A 14 -3.657 9.968 8.600 1.00 0.00 C ATOM 242 OE1 GLN A 14 -3.998 8.695 8.772 1.00 0.00 O flip ATOM 243 NE2 GLN A 14 -2.969 10.567 9.419 1.00 0.00 N flip ATOM 0 H GLN A 14 -7.798 11.025 6.306 1.00 0.00 H new ATOM 0 HA GLN A 14 -6.389 9.418 7.999 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -5.861 11.729 6.499 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -5.451 12.215 8.132 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.239 9.929 6.532 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.452 11.415 7.025 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.723 11.544 9.261 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -2.643 10.088 10.259 1.00 0.00 H new ATOM 252 N PRO A 15 -7.569 12.028 9.907 1.00 0.00 N ATOM 253 CA PRO A 15 -7.795 12.413 11.330 1.00 0.00 C ATOM 254 C PRO A 15 -8.866 11.532 11.998 1.00 0.00 C ATOM 255 O PRO A 15 -8.742 11.182 13.177 1.00 0.00 O ATOM 256 CB PRO A 15 -8.246 13.901 11.244 1.00 0.00 C ATOM 257 CG PRO A 15 -8.836 14.034 9.872 1.00 0.00 C ATOM 258 CD PRO A 15 -8.000 13.130 8.986 1.00 0.00 C ATOM 0 HA PRO A 15 -6.905 12.279 11.944 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -8.978 14.140 12.016 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.404 14.580 11.382 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -9.884 13.733 9.864 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.798 15.067 9.526 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -8.579 12.746 8.146 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -7.144 13.660 8.568 1.00 0.00 H new ATOM 266 N ALA A 16 -9.891 11.155 11.205 1.00 0.00 N ATOM 267 CA ALA A 16 -11.024 10.343 11.660 1.00 0.00 C ATOM 268 C ALA A 16 -10.547 8.966 12.171 1.00 0.00 C ATOM 269 O ALA A 16 -10.871 8.562 13.295 1.00 0.00 O ATOM 270 CB ALA A 16 -12.044 10.184 10.513 1.00 0.00 C ATOM 0 H ALA A 16 -9.950 11.413 10.220 1.00 0.00 H new ATOM 0 HA ALA A 16 -11.509 10.851 12.493 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -12.885 9.580 10.855 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -12.404 11.166 10.207 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -11.565 9.693 9.666 1.00 0.00 H new ATOM 276 N TRP A 17 -9.770 8.265 11.328 1.00 0.00 N ATOM 277 CA TRP A 17 -9.208 6.934 11.655 1.00 0.00 C ATOM 278 C TRP A 17 -7.986 7.056 12.601 1.00 0.00 C ATOM 279 O TRP A 17 -7.574 6.070 13.208 1.00 0.00 O ATOM 280 CB TRP A 17 -8.839 6.203 10.344 1.00 0.00 C ATOM 281 CG TRP A 17 -8.751 4.694 10.412 1.00 0.00 C ATOM 282 CD1 TRP A 17 -9.274 3.854 11.360 1.00 0.00 C ATOM 283 CD2 TRP A 17 -8.137 3.846 9.434 1.00 0.00 C ATOM 284 NE1 TRP A 17 -9.002 2.550 11.039 1.00 0.00 N ATOM 285 CE2 TRP A 17 -8.308 2.519 9.858 1.00 0.00 C ATOM 286 CE3 TRP A 17 -7.455 4.090 8.240 1.00 0.00 C ATOM 287 CZ2 TRP A 17 -7.816 1.440 9.137 1.00 0.00 C ATOM 288 CZ3 TRP A 17 -6.968 3.026 7.516 1.00 0.00 C ATOM 289 CH2 TRP A 17 -7.163 1.706 7.960 1.00 0.00 C ATOM 0 H TRP A 17 -9.511 8.601 10.400 1.00 0.00 H new ATOM 0 HA TRP A 17 -9.959 6.349 12.187 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -9.577 6.468 9.587 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -7.878 6.585 10.000 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -9.822 4.174 12.234 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -9.272 1.735 11.590 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -7.312 5.101 7.889 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -7.943 0.427 9.490 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -6.430 3.207 6.597 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -6.792 0.886 7.363 1.00 0.00 H new ATOM 300 N GLN A 18 -7.402 8.273 12.708 1.00 0.00 N ATOM 301 CA GLN A 18 -6.332 8.556 13.705 1.00 0.00 C ATOM 302 C GLN A 18 -6.896 8.552 15.133 1.00 0.00 C ATOM 303 O GLN A 18 -6.157 8.294 16.092 1.00 0.00 O ATOM 304 CB GLN A 18 -5.566 9.895 13.436 1.00 0.00 C ATOM 305 CG GLN A 18 -4.562 9.858 12.261 1.00 0.00 C ATOM 306 CD GLN A 18 -3.606 8.672 12.316 1.00 0.00 C ATOM 307 OE1 GLN A 18 -3.985 7.559 11.692 1.00 0.00 O flip ATOM 308 NE2 GLN A 18 -2.542 8.745 12.916 1.00 0.00 N flip ATOM 0 H GLN A 18 -7.648 9.071 12.123 1.00 0.00 H new ATOM 0 HA GLN A 18 -5.606 7.750 13.597 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -6.297 10.680 13.243 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -5.029 10.175 14.342 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.115 9.826 11.322 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -3.983 10.782 12.259 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -2.279 9.612 13.385 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -1.918 7.939 12.947 1.00 0.00 H new ATOM 317 N LYS A 19 -8.200 8.853 15.270 1.00 0.00 N ATOM 318 CA LYS A 19 -8.877 8.806 16.576 1.00 0.00 C ATOM 319 C LYS A 19 -8.879 7.369 17.118 1.00 0.00 C ATOM 320 O LYS A 19 -8.374 7.114 18.215 1.00 0.00 O ATOM 321 CB LYS A 19 -10.314 9.374 16.489 1.00 0.00 C ATOM 322 CG LYS A 19 -10.403 10.810 15.917 1.00 0.00 C ATOM 323 CD LYS A 19 -9.372 11.776 16.558 1.00 0.00 C ATOM 324 CE LYS A 19 -9.452 13.205 15.996 1.00 0.00 C ATOM 325 NZ LYS A 19 -10.754 13.858 16.294 1.00 0.00 N ATOM 0 H LYS A 19 -8.803 9.130 14.495 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.324 9.438 17.271 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -10.916 8.711 15.868 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -10.756 9.365 17.486 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.243 10.778 14.839 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.408 11.199 16.078 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.533 11.806 17.636 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.368 11.385 16.397 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.644 13.804 16.416 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.301 13.177 14.917 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.735 14.841 15.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.519 13.341 15.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.920 13.849 17.321 1.00 0.00 H new ATOM 339 N GLU A 20 -9.419 6.425 16.324 1.00 0.00 N ATOM 340 CA GLU A 20 -9.413 4.986 16.664 1.00 0.00 C ATOM 341 C GLU A 20 -8.816 4.160 15.501 1.00 0.00 C ATOM 342 O GLU A 20 -9.559 3.674 14.637 1.00 0.00 O ATOM 343 CB GLU A 20 -10.836 4.472 17.033 1.00 0.00 C ATOM 344 CG GLU A 20 -11.395 4.932 18.405 1.00 0.00 C ATOM 345 CD GLU A 20 -11.881 6.391 18.453 1.00 0.00 C ATOM 346 OE1 GLU A 20 -12.804 6.739 17.688 1.00 0.00 O ATOM 347 OE2 GLU A 20 -11.359 7.194 19.266 1.00 0.00 O ATOM 0 H GLU A 20 -9.870 6.635 15.433 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.784 4.857 17.545 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -11.529 4.793 16.255 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -10.822 3.382 17.017 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -12.224 4.280 18.680 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -10.620 4.798 19.160 1.00 0.00 H new ATOM 354 N PRO A 21 -7.442 4.013 15.453 1.00 0.00 N ATOM 355 CA PRO A 21 -6.752 3.114 14.496 1.00 0.00 C ATOM 356 C PRO A 21 -6.981 1.626 14.837 1.00 0.00 C ATOM 357 O PRO A 21 -6.727 0.751 14.003 1.00 0.00 O ATOM 358 CB PRO A 21 -5.242 3.500 14.631 1.00 0.00 C ATOM 359 CG PRO A 21 -5.228 4.772 15.432 1.00 0.00 C ATOM 360 CD PRO A 21 -6.464 4.724 16.304 1.00 0.00 C ATOM 0 HA PRO A 21 -7.127 3.233 13.480 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -4.678 2.713 15.132 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -4.784 3.646 13.653 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -4.325 4.843 16.038 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -5.243 5.645 14.780 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -6.279 4.192 17.238 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -6.810 5.723 16.569 1.00 0.00 H new ATOM 368 N ASP A 22 -7.447 1.380 16.086 1.00 0.00 N ATOM 369 CA ASP A 22 -7.775 0.041 16.619 1.00 0.00 C ATOM 370 C ASP A 22 -8.809 -0.683 15.738 1.00 0.00 C ATOM 371 O ASP A 22 -8.755 -1.906 15.568 1.00 0.00 O ATOM 372 CB ASP A 22 -8.314 0.196 18.064 1.00 0.00 C ATOM 373 CG ASP A 22 -8.583 -1.144 18.777 1.00 0.00 C ATOM 374 OD1 ASP A 22 -7.635 -1.725 19.348 1.00 0.00 O ATOM 375 OD2 ASP A 22 -9.744 -1.600 18.812 1.00 0.00 O ATOM 0 H ASP A 22 -7.608 2.126 16.763 1.00 0.00 H new ATOM 0 HA ASP A 22 -6.870 -0.567 16.620 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -7.596 0.770 18.650 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -9.238 0.774 18.037 1.00 0.00 H new ATOM 380 N PHE A 23 -9.760 0.102 15.200 1.00 0.00 N ATOM 381 CA PHE A 23 -10.751 -0.388 14.231 1.00 0.00 C ATOM 382 C PHE A 23 -10.060 -0.741 12.911 1.00 0.00 C ATOM 383 O PHE A 23 -9.143 -0.036 12.472 1.00 0.00 O ATOM 384 CB PHE A 23 -11.867 0.670 13.999 1.00 0.00 C ATOM 385 CG PHE A 23 -12.864 0.795 15.158 1.00 0.00 C ATOM 386 CD1 PHE A 23 -12.476 1.314 16.393 1.00 0.00 C ATOM 387 CD2 PHE A 23 -14.191 0.374 15.014 1.00 0.00 C ATOM 388 CE1 PHE A 23 -13.377 1.415 17.437 1.00 0.00 C ATOM 389 CE2 PHE A 23 -15.091 0.480 16.058 1.00 0.00 C ATOM 390 CZ PHE A 23 -14.684 0.996 17.270 1.00 0.00 C ATOM 0 H PHE A 23 -9.861 1.092 15.426 1.00 0.00 H new ATOM 0 HA PHE A 23 -11.219 -1.286 14.635 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -11.402 1.641 13.828 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -12.413 0.413 13.091 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -11.457 1.642 16.536 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -14.517 -0.041 14.072 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -13.059 1.822 18.385 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -16.113 0.158 15.924 1.00 0.00 H new ATOM 0 HZ PHE A 23 -15.385 1.073 18.088 1.00 0.00 H new ATOM 400 N ASN A 24 -10.492 -1.859 12.302 1.00 0.00 N ATOM 401 CA ASN A 24 -10.024 -2.280 10.968 1.00 0.00 C ATOM 402 C ASN A 24 -10.573 -1.324 9.884 1.00 0.00 C ATOM 403 O ASN A 24 -11.384 -0.427 10.182 1.00 0.00 O ATOM 404 CB ASN A 24 -10.463 -3.739 10.660 1.00 0.00 C ATOM 405 CG ASN A 24 -9.886 -4.777 11.628 1.00 0.00 C ATOM 406 OD1 ASN A 24 -10.606 -5.053 12.704 1.00 0.00 O flip ATOM 407 ND2 ASN A 24 -8.812 -5.330 11.411 1.00 0.00 N flip ATOM 0 H ASN A 24 -11.173 -2.495 12.718 1.00 0.00 H new ATOM 0 HA ASN A 24 -8.935 -2.240 10.962 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -11.551 -3.795 10.689 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.158 -3.994 9.645 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -8.279 -5.097 10.573 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -8.453 -6.022 12.068 1.00 0.00 H new ATOM 414 N LEU A 25 -10.131 -1.541 8.629 1.00 0.00 N ATOM 415 CA LEU A 25 -10.531 -0.725 7.469 1.00 0.00 C ATOM 416 C LEU A 25 -12.070 -0.727 7.329 1.00 0.00 C ATOM 417 O LEU A 25 -12.694 0.322 7.336 1.00 0.00 O ATOM 418 CB LEU A 25 -9.789 -1.252 6.187 1.00 0.00 C ATOM 419 CG LEU A 25 -9.808 -0.361 4.877 1.00 0.00 C ATOM 420 CD1 LEU A 25 -11.093 -0.539 4.049 1.00 0.00 C ATOM 421 CD2 LEU A 25 -9.550 1.133 5.194 1.00 0.00 C ATOM 0 H LEU A 25 -9.483 -2.292 8.392 1.00 0.00 H new ATOM 0 HA LEU A 25 -10.236 0.315 7.608 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -8.746 -1.423 6.455 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -10.216 -2.222 5.933 1.00 0.00 H new ATOM 0 HG LEU A 25 -8.985 -0.720 4.259 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -11.047 0.097 3.165 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.187 -1.581 3.742 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.956 -0.259 4.653 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -9.571 1.710 4.269 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -10.323 1.501 5.869 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -8.574 1.241 5.667 1.00 0.00 H new ATOM 433 N LEU A 26 -12.668 -1.922 7.308 1.00 0.00 N ATOM 434 CA LEU A 26 -14.135 -2.084 7.176 1.00 0.00 C ATOM 435 C LEU A 26 -14.893 -1.731 8.481 1.00 0.00 C ATOM 436 O LEU A 26 -16.044 -1.296 8.410 1.00 0.00 O ATOM 437 CB LEU A 26 -14.493 -3.524 6.685 1.00 0.00 C ATOM 438 CG LEU A 26 -14.482 -3.756 5.138 1.00 0.00 C ATOM 439 CD1 LEU A 26 -15.497 -2.832 4.424 1.00 0.00 C ATOM 440 CD2 LEU A 26 -13.066 -3.608 4.553 1.00 0.00 C ATOM 0 H LEU A 26 -12.161 -2.804 7.381 1.00 0.00 H new ATOM 0 HA LEU A 26 -14.467 -1.370 6.422 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -13.792 -4.224 7.140 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -15.485 -3.776 7.061 1.00 0.00 H new ATOM 0 HG LEU A 26 -14.796 -4.784 4.958 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -15.465 -3.017 3.350 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -16.500 -3.036 4.798 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -15.242 -1.791 4.620 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -13.098 -3.776 3.476 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -12.693 -2.603 4.753 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -12.403 -4.340 5.015 1.00 0.00 H new ATOM 452 N GLN A 27 -14.249 -1.906 9.651 1.00 0.00 N ATOM 453 CA GLN A 27 -14.905 -1.694 10.967 1.00 0.00 C ATOM 454 C GLN A 27 -15.182 -0.206 11.243 1.00 0.00 C ATOM 455 O GLN A 27 -16.290 0.165 11.661 1.00 0.00 O ATOM 456 CB GLN A 27 -14.062 -2.314 12.114 1.00 0.00 C ATOM 457 CG GLN A 27 -14.013 -3.853 12.084 1.00 0.00 C ATOM 458 CD GLN A 27 -15.381 -4.528 12.263 1.00 0.00 C ATOM 459 OE1 GLN A 27 -16.279 -3.996 12.922 1.00 0.00 O ATOM 460 NE2 GLN A 27 -15.548 -5.707 11.678 1.00 0.00 N ATOM 0 H GLN A 27 -13.273 -2.194 9.717 1.00 0.00 H new ATOM 0 HA GLN A 27 -15.868 -2.203 10.928 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -13.045 -1.926 12.056 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -14.473 -1.991 13.071 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -13.583 -4.174 11.135 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -13.343 -4.200 12.871 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -14.787 -6.122 11.140 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -16.437 -6.199 11.767 1.00 0.00 H new ATOM 469 N PHE A 28 -14.180 0.644 10.992 1.00 0.00 N ATOM 470 CA PHE A 28 -14.332 2.102 11.150 1.00 0.00 C ATOM 471 C PHE A 28 -15.324 2.647 10.101 1.00 0.00 C ATOM 472 O PHE A 28 -16.132 3.555 10.373 1.00 0.00 O ATOM 473 CB PHE A 28 -12.963 2.813 11.021 1.00 0.00 C ATOM 474 CG PHE A 28 -13.061 4.309 11.310 1.00 0.00 C ATOM 475 CD1 PHE A 28 -13.209 4.762 12.620 1.00 0.00 C ATOM 476 CD2 PHE A 28 -13.078 5.253 10.281 1.00 0.00 C ATOM 477 CE1 PHE A 28 -13.361 6.104 12.889 1.00 0.00 C ATOM 478 CE2 PHE A 28 -13.244 6.595 10.554 1.00 0.00 C ATOM 479 CZ PHE A 28 -13.385 7.019 11.859 1.00 0.00 C ATOM 0 H PHE A 28 -13.254 0.352 10.679 1.00 0.00 H new ATOM 0 HA PHE A 28 -14.726 2.304 12.146 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -12.252 2.357 11.710 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -12.571 2.664 10.015 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -13.204 4.052 13.434 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -12.960 4.928 9.258 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -13.462 6.440 13.910 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -13.264 7.313 9.747 1.00 0.00 H new ATOM 0 HZ PHE A 28 -13.514 8.069 12.074 1.00 0.00 H new ATOM 489 N LEU A 29 -15.245 2.058 8.904 1.00 0.00 N ATOM 490 CA LEU A 29 -16.056 2.447 7.748 1.00 0.00 C ATOM 491 C LEU A 29 -17.545 2.147 7.984 1.00 0.00 C ATOM 492 O LEU A 29 -18.389 2.958 7.619 1.00 0.00 O ATOM 493 CB LEU A 29 -15.517 1.752 6.459 1.00 0.00 C ATOM 494 CG LEU A 29 -14.492 2.578 5.616 1.00 0.00 C ATOM 495 CD1 LEU A 29 -13.356 3.185 6.470 1.00 0.00 C ATOM 496 CD2 LEU A 29 -13.946 1.729 4.443 1.00 0.00 C ATOM 0 H LEU A 29 -14.607 1.287 8.709 1.00 0.00 H new ATOM 0 HA LEU A 29 -15.973 3.525 7.609 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -15.047 0.811 6.746 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -16.366 1.503 5.822 1.00 0.00 H new ATOM 0 HG LEU A 29 -15.030 3.430 5.200 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -12.678 3.746 5.827 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -13.781 3.852 7.220 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -12.807 2.385 6.966 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -13.234 2.320 3.867 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -13.448 0.843 4.836 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -14.771 1.426 3.799 1.00 0.00 H new ATOM 508 N GLN A 30 -17.856 0.992 8.613 1.00 0.00 N ATOM 509 CA GLN A 30 -19.243 0.589 8.887 1.00 0.00 C ATOM 510 C GLN A 30 -19.848 1.430 10.017 1.00 0.00 C ATOM 511 O GLN A 30 -21.060 1.618 10.052 1.00 0.00 O ATOM 512 CB GLN A 30 -19.351 -0.940 9.173 1.00 0.00 C ATOM 513 CG GLN A 30 -18.756 -1.478 10.500 1.00 0.00 C ATOM 514 CD GLN A 30 -19.750 -1.560 11.666 1.00 0.00 C ATOM 515 OE1 GLN A 30 -19.804 -0.535 12.499 1.00 0.00 O flip ATOM 516 NE2 GLN A 30 -20.447 -2.551 11.834 1.00 0.00 N flip ATOM 0 H GLN A 30 -17.158 0.324 8.940 1.00 0.00 H new ATOM 0 HA GLN A 30 -19.830 0.782 7.989 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -20.407 -1.210 9.147 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -18.866 -1.468 8.352 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -18.345 -2.472 10.321 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -17.924 -0.838 10.795 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -20.390 -3.331 11.180 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -21.085 -2.597 12.629 1.00 0.00 H new ATOM 525 N LYS A 31 -18.994 1.932 10.947 1.00 0.00 N ATOM 526 CA LYS A 31 -19.444 2.882 11.993 1.00 0.00 C ATOM 527 C LYS A 31 -20.060 4.122 11.319 1.00 0.00 C ATOM 528 O LYS A 31 -21.278 4.382 11.439 1.00 0.00 O ATOM 529 CB LYS A 31 -18.248 3.302 12.916 1.00 0.00 C ATOM 530 CG LYS A 31 -17.666 2.157 13.782 1.00 0.00 C ATOM 531 CD LYS A 31 -18.656 1.628 14.849 1.00 0.00 C ATOM 532 CE LYS A 31 -19.041 2.698 15.884 1.00 0.00 C ATOM 533 NZ LYS A 31 -20.022 2.189 16.874 1.00 0.00 N ATOM 0 H LYS A 31 -18.002 1.697 10.992 1.00 0.00 H new ATOM 0 HA LYS A 31 -20.194 2.395 12.617 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -17.452 3.709 12.293 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -18.579 4.105 13.574 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -17.371 1.334 13.132 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -16.763 2.511 14.279 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -19.557 1.266 14.354 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -18.210 0.776 15.362 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -18.145 3.038 16.404 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -19.460 3.564 15.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -20.253 2.943 17.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -20.887 1.888 16.382 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -19.614 1.379 17.383 1.00 0.00 H new ATOM 547 N LEU A 32 -19.226 4.788 10.498 1.00 0.00 N ATOM 548 CA LEU A 32 -19.596 6.048 9.853 1.00 0.00 C ATOM 549 C LEU A 32 -20.687 5.809 8.782 1.00 0.00 C ATOM 550 O LEU A 32 -21.524 6.668 8.573 1.00 0.00 O ATOM 551 CB LEU A 32 -18.320 6.770 9.294 1.00 0.00 C ATOM 552 CG LEU A 32 -17.737 6.291 7.909 1.00 0.00 C ATOM 553 CD1 LEU A 32 -18.347 7.089 6.722 1.00 0.00 C ATOM 554 CD2 LEU A 32 -16.190 6.352 7.887 1.00 0.00 C ATOM 0 H LEU A 32 -18.286 4.466 10.269 1.00 0.00 H new ATOM 0 HA LEU A 32 -20.034 6.722 10.590 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -18.549 7.832 9.209 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -17.530 6.673 10.039 1.00 0.00 H new ATOM 0 HG LEU A 32 -18.026 5.247 7.786 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -17.921 6.730 5.785 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -19.428 6.948 6.706 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -18.121 8.149 6.841 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -15.826 6.014 6.917 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -15.864 7.378 8.060 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -15.789 5.707 8.669 1.00 0.00 H new ATOM 566 N ALA A 33 -20.684 4.618 8.146 1.00 0.00 N ATOM 567 CA ALA A 33 -21.635 4.267 7.063 1.00 0.00 C ATOM 568 C ALA A 33 -23.074 4.145 7.591 1.00 0.00 C ATOM 569 O ALA A 33 -23.985 4.810 7.083 1.00 0.00 O ATOM 570 CB ALA A 33 -21.220 2.962 6.367 1.00 0.00 C ATOM 0 H ALA A 33 -20.024 3.872 8.367 1.00 0.00 H new ATOM 0 HA ALA A 33 -21.606 5.078 6.336 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -21.934 2.728 5.577 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -20.227 3.080 5.934 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -21.205 2.151 7.095 1.00 0.00 H new ATOM 576 N LYS A 34 -23.262 3.289 8.616 1.00 0.00 N ATOM 577 CA LYS A 34 -24.593 3.008 9.197 1.00 0.00 C ATOM 578 C LYS A 34 -25.261 4.282 9.751 1.00 0.00 C ATOM 579 O LYS A 34 -26.464 4.497 9.539 1.00 0.00 O ATOM 580 CB LYS A 34 -24.502 1.922 10.301 1.00 0.00 C ATOM 581 CG LYS A 34 -23.977 0.553 9.811 1.00 0.00 C ATOM 582 CD LYS A 34 -24.122 -0.580 10.861 1.00 0.00 C ATOM 583 CE LYS A 34 -25.495 -1.298 10.815 1.00 0.00 C ATOM 584 NZ LYS A 34 -26.649 -0.385 11.041 1.00 0.00 N ATOM 0 H LYS A 34 -22.502 2.776 9.062 1.00 0.00 H new ATOM 0 HA LYS A 34 -25.219 2.631 8.388 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -23.850 2.284 11.096 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -25.491 1.783 10.738 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -24.515 0.270 8.906 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -22.926 0.652 9.539 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -23.332 -1.314 10.702 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -23.973 -0.162 11.857 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -25.610 -1.784 9.846 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -25.511 -2.084 11.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -27.507 -0.946 11.217 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -26.457 0.220 11.864 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -26.791 0.210 10.200 1.00 0.00 H new ATOM 598 N GLU A 35 -24.466 5.136 10.431 1.00 0.00 N ATOM 599 CA GLU A 35 -24.986 6.407 10.998 1.00 0.00 C ATOM 600 C GLU A 35 -25.241 7.471 9.901 1.00 0.00 C ATOM 601 O GLU A 35 -26.029 8.395 10.101 1.00 0.00 O ATOM 602 CB GLU A 35 -24.028 6.940 12.086 1.00 0.00 C ATOM 603 CG GLU A 35 -22.621 7.288 11.583 1.00 0.00 C ATOM 604 CD GLU A 35 -21.631 7.630 12.709 1.00 0.00 C ATOM 605 OE1 GLU A 35 -21.481 6.813 13.643 1.00 0.00 O ATOM 606 OE2 GLU A 35 -21.019 8.714 12.668 1.00 0.00 O ATOM 0 H GLU A 35 -23.473 4.975 10.601 1.00 0.00 H new ATOM 0 HA GLU A 35 -25.951 6.196 11.459 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -24.469 7.829 12.536 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -23.943 6.192 12.875 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -22.231 6.447 11.011 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -22.688 8.135 10.900 1.00 0.00 H new ATOM 613 N SER A 36 -24.570 7.330 8.739 1.00 0.00 N ATOM 614 CA SER A 36 -24.807 8.194 7.557 1.00 0.00 C ATOM 615 C SER A 36 -26.041 7.734 6.751 1.00 0.00 C ATOM 616 O SER A 36 -26.476 8.433 5.825 1.00 0.00 O ATOM 617 CB SER A 36 -23.554 8.220 6.654 1.00 0.00 C ATOM 618 OG SER A 36 -22.461 8.822 7.325 1.00 0.00 O ATOM 0 H SER A 36 -23.853 6.620 8.591 1.00 0.00 H new ATOM 0 HA SER A 36 -25.008 9.203 7.919 1.00 0.00 H new ATOM 0 HB2 SER A 36 -23.291 7.204 6.361 1.00 0.00 H new ATOM 0 HB3 SER A 36 -23.772 8.770 5.738 1.00 0.00 H new ATOM 0 HG SER A 36 -21.924 8.129 7.762 1.00 0.00 H new ATOM 624 N GLY A 37 -26.590 6.561 7.114 1.00 0.00 N ATOM 625 CA GLY A 37 -27.764 6.001 6.448 1.00 0.00 C ATOM 626 C GLY A 37 -27.409 5.314 5.138 1.00 0.00 C ATOM 627 O GLY A 37 -28.062 5.532 4.107 1.00 0.00 O ATOM 0 H GLY A 37 -26.230 5.983 7.873 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -28.249 5.285 7.112 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -28.484 6.796 6.256 1.00 0.00 H new ATOM 631 N PHE A 38 -26.339 4.505 5.174 1.00 0.00 N ATOM 632 CA PHE A 38 -25.933 3.668 4.036 1.00 0.00 C ATOM 633 C PHE A 38 -26.912 2.480 3.881 1.00 0.00 C ATOM 634 O PHE A 38 -27.046 1.647 4.789 1.00 0.00 O ATOM 635 CB PHE A 38 -24.466 3.179 4.215 1.00 0.00 C ATOM 636 CG PHE A 38 -24.019 2.102 3.223 1.00 0.00 C ATOM 637 CD1 PHE A 38 -24.164 2.281 1.843 1.00 0.00 C ATOM 638 CD2 PHE A 38 -23.471 0.902 3.670 1.00 0.00 C ATOM 639 CE1 PHE A 38 -23.776 1.293 0.956 1.00 0.00 C ATOM 640 CE2 PHE A 38 -23.082 -0.076 2.778 1.00 0.00 C ATOM 641 CZ PHE A 38 -23.238 0.115 1.422 1.00 0.00 C ATOM 0 H PHE A 38 -25.733 4.413 5.990 1.00 0.00 H new ATOM 0 HA PHE A 38 -25.972 4.261 3.122 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -23.799 4.036 4.123 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -24.349 2.791 5.227 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -24.584 3.202 1.466 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -23.349 0.735 4.730 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -23.896 1.447 -0.106 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -22.653 -0.997 3.145 1.00 0.00 H new ATOM 0 HZ PHE A 38 -22.939 -0.657 0.728 1.00 0.00 H new ATOM 651 N ASP A 39 -27.586 2.427 2.717 1.00 0.00 N ATOM 652 CA ASP A 39 -28.596 1.404 2.391 1.00 0.00 C ATOM 653 C ASP A 39 -27.914 0.127 1.855 1.00 0.00 C ATOM 654 O ASP A 39 -27.807 -0.077 0.642 1.00 0.00 O ATOM 655 CB ASP A 39 -29.605 1.969 1.352 1.00 0.00 C ATOM 656 CG ASP A 39 -30.341 3.225 1.854 1.00 0.00 C ATOM 657 OD1 ASP A 39 -31.408 3.093 2.495 1.00 0.00 O ATOM 658 OD2 ASP A 39 -29.851 4.349 1.608 1.00 0.00 O ATOM 0 H ASP A 39 -27.442 3.103 1.967 1.00 0.00 H new ATOM 0 HA ASP A 39 -29.141 1.141 3.297 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -29.074 2.209 0.431 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -30.336 1.199 1.107 1.00 0.00 H new ATOM 663 N GLY A 40 -27.400 -0.687 2.789 1.00 0.00 N ATOM 664 CA GLY A 40 -26.748 -1.955 2.464 1.00 0.00 C ATOM 665 C GLY A 40 -25.763 -2.378 3.543 1.00 0.00 C ATOM 666 O GLY A 40 -25.570 -1.658 4.526 1.00 0.00 O ATOM 0 H GLY A 40 -27.427 -0.481 3.788 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -27.504 -2.730 2.338 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -26.226 -1.861 1.512 1.00 0.00 H new ATOM 670 N GLU A 41 -25.133 -3.552 3.355 1.00 0.00 N ATOM 671 CA GLU A 41 -24.106 -4.075 4.282 1.00 0.00 C ATOM 672 C GLU A 41 -22.722 -3.499 3.905 1.00 0.00 C ATOM 673 O GLU A 41 -22.491 -3.139 2.743 1.00 0.00 O ATOM 674 CB GLU A 41 -24.083 -5.626 4.242 1.00 0.00 C ATOM 675 CG GLU A 41 -23.561 -6.238 2.922 1.00 0.00 C ATOM 676 CD GLU A 41 -23.601 -7.771 2.926 1.00 0.00 C ATOM 677 OE1 GLU A 41 -22.845 -8.389 3.703 1.00 0.00 O ATOM 678 OE2 GLU A 41 -24.379 -8.363 2.154 1.00 0.00 O ATOM 0 H GLU A 41 -25.319 -4.164 2.561 1.00 0.00 H new ATOM 0 HA GLU A 41 -24.351 -3.765 5.298 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -23.462 -5.986 5.062 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -25.093 -5.994 4.421 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -24.160 -5.865 2.091 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -22.537 -5.905 2.752 1.00 0.00 H new ATOM 685 N LEU A 42 -21.807 -3.437 4.884 1.00 0.00 N ATOM 686 CA LEU A 42 -20.465 -2.829 4.713 1.00 0.00 C ATOM 687 C LEU A 42 -19.565 -3.609 3.729 1.00 0.00 C ATOM 688 O LEU A 42 -18.573 -3.062 3.235 1.00 0.00 O ATOM 689 CB LEU A 42 -19.727 -2.684 6.064 1.00 0.00 C ATOM 690 CG LEU A 42 -19.402 -4.025 6.827 1.00 0.00 C ATOM 691 CD1 LEU A 42 -18.038 -3.954 7.538 1.00 0.00 C ATOM 692 CD2 LEU A 42 -20.517 -4.399 7.827 1.00 0.00 C ATOM 0 H LEU A 42 -21.970 -3.806 5.821 1.00 0.00 H new ATOM 0 HA LEU A 42 -20.651 -1.842 4.290 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -18.791 -2.154 5.888 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -20.331 -2.055 6.718 1.00 0.00 H new ATOM 0 HG LEU A 42 -19.351 -4.812 6.075 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -17.847 -4.895 8.053 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -17.253 -3.777 6.803 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -18.047 -3.139 8.262 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -20.256 -5.329 8.332 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -20.626 -3.604 8.564 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -21.457 -4.529 7.291 1.00 0.00 H new ATOM 704 N ALA A 43 -19.893 -4.890 3.468 1.00 0.00 N ATOM 705 CA ALA A 43 -19.198 -5.692 2.432 1.00 0.00 C ATOM 706 C ALA A 43 -19.412 -5.061 1.035 1.00 0.00 C ATOM 707 O ALA A 43 -18.550 -5.140 0.157 1.00 0.00 O ATOM 708 CB ALA A 43 -19.694 -7.152 2.463 1.00 0.00 C ATOM 0 H ALA A 43 -20.633 -5.394 3.957 1.00 0.00 H new ATOM 0 HA ALA A 43 -18.129 -5.694 2.644 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -19.175 -7.729 1.697 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -19.491 -7.584 3.443 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -20.767 -7.176 2.271 1.00 0.00 H new ATOM 714 N ASP A 44 -20.573 -4.408 0.875 1.00 0.00 N ATOM 715 CA ASP A 44 -20.983 -3.716 -0.362 1.00 0.00 C ATOM 716 C ASP A 44 -20.454 -2.256 -0.396 1.00 0.00 C ATOM 717 O ASP A 44 -20.383 -1.646 -1.473 1.00 0.00 O ATOM 718 CB ASP A 44 -22.536 -3.748 -0.456 1.00 0.00 C ATOM 719 CG ASP A 44 -23.108 -2.992 -1.672 1.00 0.00 C ATOM 720 OD1 ASP A 44 -22.965 -3.492 -2.807 1.00 0.00 O ATOM 721 OD2 ASP A 44 -23.711 -1.899 -1.505 1.00 0.00 O ATOM 0 H ASP A 44 -21.270 -4.343 1.617 1.00 0.00 H new ATOM 0 HA ASP A 44 -20.551 -4.228 -1.222 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -22.866 -4.786 -0.499 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -22.953 -3.319 0.455 1.00 0.00 H new ATOM 726 N LEU A 45 -20.068 -1.726 0.784 1.00 0.00 N ATOM 727 CA LEU A 45 -19.675 -0.306 0.970 1.00 0.00 C ATOM 728 C LEU A 45 -18.488 0.089 0.057 1.00 0.00 C ATOM 729 O LEU A 45 -17.352 -0.350 0.270 1.00 0.00 O ATOM 730 CB LEU A 45 -19.317 -0.063 2.458 1.00 0.00 C ATOM 731 CG LEU A 45 -18.974 1.403 2.858 1.00 0.00 C ATOM 732 CD1 LEU A 45 -20.144 2.383 2.591 1.00 0.00 C ATOM 733 CD2 LEU A 45 -18.512 1.468 4.325 1.00 0.00 C ATOM 0 H LEU A 45 -20.019 -2.273 1.644 1.00 0.00 H new ATOM 0 HA LEU A 45 -20.520 0.322 0.687 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -20.155 -0.397 3.070 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -18.466 -0.694 2.712 1.00 0.00 H new ATOM 0 HG LEU A 45 -18.152 1.727 2.220 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -19.850 3.390 2.888 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -20.390 2.375 1.529 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -21.016 2.074 3.168 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -18.277 2.500 4.587 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -19.308 1.101 4.974 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -17.624 0.849 4.455 1.00 0.00 H new ATOM 745 N THR A 46 -18.784 0.902 -0.977 1.00 0.00 N ATOM 746 CA THR A 46 -17.793 1.351 -1.968 1.00 0.00 C ATOM 747 C THR A 46 -17.059 2.612 -1.486 1.00 0.00 C ATOM 748 O THR A 46 -17.656 3.472 -0.824 1.00 0.00 O ATOM 749 CB THR A 46 -18.470 1.635 -3.350 1.00 0.00 C ATOM 750 OG1 THR A 46 -19.564 2.554 -3.184 1.00 0.00 O ATOM 751 CG2 THR A 46 -18.980 0.340 -4.001 1.00 0.00 C ATOM 0 H THR A 46 -19.722 1.265 -1.146 1.00 0.00 H new ATOM 0 HA THR A 46 -17.068 0.546 -2.088 1.00 0.00 H new ATOM 0 HB THR A 46 -17.718 2.074 -4.005 1.00 0.00 H new ATOM 0 HG1 THR A 46 -19.981 2.727 -4.054 1.00 0.00 H new ATOM 0 HG21 THR A 46 -19.445 0.573 -4.959 1.00 0.00 H new ATOM 0 HG22 THR A 46 -18.144 -0.341 -4.159 1.00 0.00 H new ATOM 0 HG23 THR A 46 -19.714 -0.131 -3.347 1.00 0.00 H new ATOM 759 N ASP A 47 -15.770 2.699 -1.859 1.00 0.00 N ATOM 760 CA ASP A 47 -14.856 3.818 -1.531 1.00 0.00 C ATOM 761 C ASP A 47 -15.460 5.197 -1.857 1.00 0.00 C ATOM 762 O ASP A 47 -15.241 6.158 -1.123 1.00 0.00 O ATOM 763 CB ASP A 47 -13.526 3.631 -2.303 1.00 0.00 C ATOM 764 CG ASP A 47 -13.731 3.470 -3.825 1.00 0.00 C ATOM 765 OD1 ASP A 47 -14.049 2.344 -4.274 1.00 0.00 O ATOM 766 OD2 ASP A 47 -13.603 4.455 -4.571 1.00 0.00 O ATOM 0 H ASP A 47 -15.318 1.973 -2.414 1.00 0.00 H new ATOM 0 HA ASP A 47 -14.682 3.796 -0.455 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -12.880 4.489 -2.117 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -13.008 2.753 -1.917 1.00 0.00 H new ATOM 771 N ASP A 48 -16.228 5.255 -2.957 1.00 0.00 N ATOM 772 CA ASP A 48 -16.884 6.487 -3.453 1.00 0.00 C ATOM 773 C ASP A 48 -17.721 7.185 -2.356 1.00 0.00 C ATOM 774 O ASP A 48 -17.690 8.419 -2.220 1.00 0.00 O ATOM 775 CB ASP A 48 -17.774 6.137 -4.669 1.00 0.00 C ATOM 776 CG ASP A 48 -18.413 7.374 -5.332 1.00 0.00 C ATOM 777 OD1 ASP A 48 -17.726 8.061 -6.117 1.00 0.00 O ATOM 778 OD2 ASP A 48 -19.611 7.653 -5.091 1.00 0.00 O ATOM 0 H ASP A 48 -16.417 4.439 -3.539 1.00 0.00 H new ATOM 0 HA ASP A 48 -16.105 7.188 -3.752 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -17.175 5.606 -5.408 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -18.563 5.456 -4.349 1.00 0.00 H new ATOM 783 N ILE A 49 -18.434 6.368 -1.568 1.00 0.00 N ATOM 784 CA ILE A 49 -19.295 6.840 -0.468 1.00 0.00 C ATOM 785 C ILE A 49 -18.453 7.456 0.671 1.00 0.00 C ATOM 786 O ILE A 49 -18.762 8.553 1.159 1.00 0.00 O ATOM 787 CB ILE A 49 -20.182 5.657 0.085 1.00 0.00 C ATOM 788 CG1 ILE A 49 -21.031 5.036 -1.075 1.00 0.00 C ATOM 789 CG2 ILE A 49 -21.088 6.117 1.262 1.00 0.00 C ATOM 790 CD1 ILE A 49 -21.875 3.831 -0.691 1.00 0.00 C ATOM 0 H ILE A 49 -18.431 5.354 -1.675 1.00 0.00 H new ATOM 0 HA ILE A 49 -19.951 7.616 -0.863 1.00 0.00 H new ATOM 0 HB ILE A 49 -19.516 4.890 0.480 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -21.690 5.808 -1.474 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -20.357 4.745 -1.880 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -21.683 5.274 1.614 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -20.466 6.488 2.077 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -21.752 6.912 0.921 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -22.423 3.478 -1.564 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -21.227 3.035 -0.323 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -22.581 4.115 0.090 1.00 0.00 H new ATOM 802 N LEU A 50 -17.372 6.746 1.059 1.00 0.00 N ATOM 803 CA LEU A 50 -16.502 7.164 2.179 1.00 0.00 C ATOM 804 C LEU A 50 -15.789 8.475 1.849 1.00 0.00 C ATOM 805 O LEU A 50 -15.882 9.439 2.597 1.00 0.00 O ATOM 806 CB LEU A 50 -15.428 6.091 2.536 1.00 0.00 C ATOM 807 CG LEU A 50 -15.935 4.731 3.091 1.00 0.00 C ATOM 808 CD1 LEU A 50 -17.038 4.917 4.146 1.00 0.00 C ATOM 809 CD2 LEU A 50 -16.364 3.776 1.971 1.00 0.00 C ATOM 0 H LEU A 50 -17.080 5.877 0.611 1.00 0.00 H new ATOM 0 HA LEU A 50 -17.157 7.295 3.040 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -14.840 5.891 1.640 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -14.751 6.524 3.272 1.00 0.00 H new ATOM 0 HG LEU A 50 -15.091 4.261 3.596 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -17.364 3.942 4.508 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -16.649 5.502 4.980 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -17.884 5.440 3.700 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -16.711 2.838 2.405 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -17.171 4.230 1.395 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -15.516 3.580 1.315 1.00 0.00 H new ATOM 821 N ILE A 51 -15.104 8.486 0.700 1.00 0.00 N ATOM 822 CA ILE A 51 -14.273 9.607 0.256 1.00 0.00 C ATOM 823 C ILE A 51 -15.104 10.904 0.191 1.00 0.00 C ATOM 824 O ILE A 51 -14.761 11.880 0.850 1.00 0.00 O ATOM 825 CB ILE A 51 -13.543 9.271 -1.114 1.00 0.00 C ATOM 826 CG1 ILE A 51 -12.245 8.415 -0.873 1.00 0.00 C ATOM 827 CG2 ILE A 51 -13.191 10.540 -1.923 1.00 0.00 C ATOM 828 CD1 ILE A 51 -12.415 7.130 -0.075 1.00 0.00 C ATOM 0 H ILE A 51 -15.112 7.705 0.044 1.00 0.00 H new ATOM 0 HA ILE A 51 -13.484 9.773 0.990 1.00 0.00 H new ATOM 0 HB ILE A 51 -14.251 8.687 -1.702 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -11.820 8.160 -1.844 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -11.515 9.041 -0.360 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -12.694 10.254 -2.850 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -14.104 11.088 -2.155 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -12.527 11.173 -1.335 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -11.450 6.632 0.022 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -12.803 7.366 0.916 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -13.113 6.471 -0.591 1.00 0.00 H new ATOM 840 N TYR A 52 -16.232 10.850 -0.536 1.00 0.00 N ATOM 841 CA TYR A 52 -17.199 11.961 -0.635 1.00 0.00 C ATOM 842 C TYR A 52 -17.627 12.485 0.760 1.00 0.00 C ATOM 843 O TYR A 52 -17.555 13.691 1.029 1.00 0.00 O ATOM 844 CB TYR A 52 -18.447 11.502 -1.431 1.00 0.00 C ATOM 845 CG TYR A 52 -19.468 12.622 -1.714 1.00 0.00 C ATOM 846 CD1 TYR A 52 -19.263 13.530 -2.757 1.00 0.00 C ATOM 847 CD2 TYR A 52 -20.623 12.778 -0.933 1.00 0.00 C ATOM 848 CE1 TYR A 52 -20.173 14.535 -3.017 1.00 0.00 C ATOM 849 CE2 TYR A 52 -21.530 13.784 -1.194 1.00 0.00 C ATOM 850 CZ TYR A 52 -21.298 14.659 -2.234 1.00 0.00 C ATOM 851 OH TYR A 52 -22.207 15.657 -2.504 1.00 0.00 O ATOM 0 H TYR A 52 -16.503 10.029 -1.077 1.00 0.00 H new ATOM 0 HA TYR A 52 -16.707 12.781 -1.158 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -18.121 11.075 -2.380 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -18.944 10.705 -0.877 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -18.378 13.444 -3.370 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -20.805 12.099 -0.113 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -20.003 15.222 -3.833 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -22.417 13.886 -0.587 1.00 0.00 H new ATOM 0 HH TYR A 52 -22.946 15.609 -1.862 1.00 0.00 H new ATOM 861 N HIS A 53 -18.024 11.547 1.641 1.00 0.00 N ATOM 862 CA HIS A 53 -18.593 11.861 2.969 1.00 0.00 C ATOM 863 C HIS A 53 -17.551 12.527 3.898 1.00 0.00 C ATOM 864 O HIS A 53 -17.862 13.474 4.631 1.00 0.00 O ATOM 865 CB HIS A 53 -19.163 10.572 3.621 1.00 0.00 C ATOM 866 CG HIS A 53 -19.989 10.826 4.846 1.00 0.00 C ATOM 867 ND1 HIS A 53 -21.285 11.289 4.781 1.00 0.00 N ATOM 868 CD2 HIS A 53 -19.696 10.728 6.163 1.00 0.00 C ATOM 869 CE1 HIS A 53 -21.749 11.460 5.994 1.00 0.00 C ATOM 870 NE2 HIS A 53 -20.809 11.122 6.858 1.00 0.00 N ATOM 0 H HIS A 53 -17.960 10.547 1.453 1.00 0.00 H new ATOM 0 HA HIS A 53 -19.402 12.577 2.826 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -19.772 10.044 2.887 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -18.336 9.912 3.883 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -18.759 10.400 6.588 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -22.736 11.818 6.246 1.00 0.00 H new ATOM 0 HE2 HIS A 53 -20.897 11.150 7.874 1.00 0.00 H new ATOM 879 N LEU A 54 -16.318 12.023 3.831 1.00 0.00 N ATOM 880 CA LEU A 54 -15.201 12.485 4.671 1.00 0.00 C ATOM 881 C LEU A 54 -14.623 13.804 4.121 1.00 0.00 C ATOM 882 O LEU A 54 -14.047 14.584 4.876 1.00 0.00 O ATOM 883 CB LEU A 54 -14.108 11.374 4.800 1.00 0.00 C ATOM 884 CG LEU A 54 -14.334 10.274 5.901 1.00 0.00 C ATOM 885 CD1 LEU A 54 -14.198 10.859 7.320 1.00 0.00 C ATOM 886 CD2 LEU A 54 -15.674 9.532 5.732 1.00 0.00 C ATOM 0 H LEU A 54 -16.059 11.275 3.187 1.00 0.00 H new ATOM 0 HA LEU A 54 -15.575 12.685 5.675 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -14.018 10.874 3.836 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -13.153 11.860 4.998 1.00 0.00 H new ATOM 0 HG LEU A 54 -13.545 9.535 5.763 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -14.360 10.071 8.055 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -13.198 11.275 7.448 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -14.939 11.646 7.462 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -15.778 8.784 6.518 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -16.496 10.245 5.799 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -15.698 9.041 4.759 1.00 0.00 H new ATOM 898 N LYS A 55 -14.783 14.043 2.805 1.00 0.00 N ATOM 899 CA LYS A 55 -14.403 15.318 2.176 1.00 0.00 C ATOM 900 C LYS A 55 -15.342 16.442 2.606 1.00 0.00 C ATOM 901 O LYS A 55 -14.913 17.575 2.733 1.00 0.00 O ATOM 902 CB LYS A 55 -14.390 15.203 0.637 1.00 0.00 C ATOM 903 CG LYS A 55 -13.196 14.403 0.088 1.00 0.00 C ATOM 904 CD LYS A 55 -13.108 14.387 -1.451 1.00 0.00 C ATOM 905 CE LYS A 55 -14.431 14.033 -2.144 1.00 0.00 C ATOM 906 NZ LYS A 55 -14.265 13.944 -3.619 1.00 0.00 N ATOM 0 H LYS A 55 -15.176 13.363 2.155 1.00 0.00 H new ATOM 0 HA LYS A 55 -13.394 15.557 2.512 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -15.315 14.729 0.309 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -14.374 16.204 0.207 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -12.274 14.823 0.490 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -13.262 13.377 0.449 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -12.778 15.367 -1.797 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -12.346 13.669 -1.755 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -14.801 13.082 -1.760 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -15.181 14.787 -1.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -15.177 13.703 -4.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -13.935 14.859 -3.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -13.567 13.207 -3.846 1.00 0.00 H new ATOM 920 N MET A 56 -16.630 16.113 2.804 1.00 0.00 N ATOM 921 CA MET A 56 -17.641 17.093 3.270 1.00 0.00 C ATOM 922 C MET A 56 -17.257 17.698 4.644 1.00 0.00 C ATOM 923 O MET A 56 -17.426 18.903 4.859 1.00 0.00 O ATOM 924 CB MET A 56 -19.067 16.472 3.322 1.00 0.00 C ATOM 925 CG MET A 56 -19.653 16.086 1.948 1.00 0.00 C ATOM 926 SD MET A 56 -21.428 15.723 1.997 1.00 0.00 S ATOM 927 CE MET A 56 -21.505 14.332 3.126 1.00 0.00 C ATOM 0 H MET A 56 -17.001 15.176 2.650 1.00 0.00 H new ATOM 0 HA MET A 56 -17.657 17.901 2.539 1.00 0.00 H new ATOM 0 HB2 MET A 56 -19.039 15.583 3.952 1.00 0.00 H new ATOM 0 HB3 MET A 56 -19.740 17.182 3.802 1.00 0.00 H new ATOM 0 HG2 MET A 56 -19.476 16.899 1.244 1.00 0.00 H new ATOM 0 HG3 MET A 56 -19.122 15.214 1.567 1.00 0.00 H new ATOM 0 HE1 MET A 56 -22.393 14.420 3.752 1.00 0.00 H new ATOM 0 HE2 MET A 56 -21.553 13.404 2.557 1.00 0.00 H new ATOM 0 HE3 MET A 56 -20.616 14.325 3.756 1.00 0.00 H new