USER MOD reduce.3.24.130724 H: found=0, std=0, add=431, rem=0, adj=8 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 85:sc= 0.981 USER MOD Set 1.2: A 53 HIS : no HE2:sc= -0.436 X(o=0.55,f=0.15) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 GLN :FLIP amide:sc= -0.103 F(o=-0.93,f=-0.1) USER MOD Single : A 18 GLN : amide:sc= -0.325 X(o=-0.33,f=-0.13) USER MOD Single : A 19 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0889) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.43) USER MOD Single : A 27 GLN : amide:sc= -0.0487 X(o=-0.049,f=-0.24) USER MOD Single : A 30 GLN : amide:sc= -0.169 K(o=-0.17,f=-1) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ -161:sc= -0.0748 (180deg=-0.404) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 TYR OH : rot -94:sc= 0.0532 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 MET CE :methyl -111:sc= -1.09 (180deg=-2.68!) USER MOD ----------------------------------------------------------------- ATOM 75 N ARG A 5 -7.350 1.715 -2.270 1.00 0.00 N ATOM 76 CA ARG A 5 -8.341 1.842 -1.176 1.00 0.00 C ATOM 77 C ARG A 5 -7.701 2.397 0.100 1.00 0.00 C ATOM 78 O ARG A 5 -8.251 3.304 0.724 1.00 0.00 O ATOM 79 CB ARG A 5 -9.022 0.477 -0.893 1.00 0.00 C ATOM 80 CG ARG A 5 -9.920 -0.022 -2.042 1.00 0.00 C ATOM 81 CD ARG A 5 -11.125 0.906 -2.283 1.00 0.00 C ATOM 82 NE ARG A 5 -11.985 0.451 -3.399 1.00 0.00 N ATOM 83 CZ ARG A 5 -13.002 -0.424 -3.294 1.00 0.00 C ATOM 84 NH1 ARG A 5 -13.280 -1.021 -2.135 1.00 0.00 N ATOM 85 NH2 ARG A 5 -13.755 -0.682 -4.358 1.00 0.00 N ATOM 0 HA ARG A 5 -9.102 2.551 -1.502 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -8.252 -0.269 -0.697 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -9.622 0.562 0.013 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -9.331 -0.095 -2.956 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -10.277 -1.026 -1.812 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -11.721 0.965 -1.372 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -10.766 1.913 -2.494 1.00 0.00 H new ATOM 0 HE ARG A 5 -11.790 0.833 -4.325 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -12.718 -0.817 -1.309 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -14.055 -1.681 -2.075 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -13.560 -0.218 -5.245 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -14.528 -1.344 -4.287 1.00 0.00 H new ATOM 99 N LEU A 6 -6.522 1.866 0.447 1.00 0.00 N ATOM 100 CA LEU A 6 -5.774 2.287 1.647 1.00 0.00 C ATOM 101 C LEU A 6 -5.241 3.734 1.451 1.00 0.00 C ATOM 102 O LEU A 6 -5.276 4.531 2.388 1.00 0.00 O ATOM 103 CB LEU A 6 -4.636 1.249 1.944 1.00 0.00 C ATOM 104 CG LEU A 6 -3.992 1.225 3.383 1.00 0.00 C ATOM 105 CD1 LEU A 6 -3.035 2.407 3.640 1.00 0.00 C ATOM 106 CD2 LEU A 6 -5.075 1.132 4.479 1.00 0.00 C ATOM 0 H LEU A 6 -6.058 1.135 -0.091 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.427 2.306 2.520 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.035 0.255 1.743 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.835 1.422 1.226 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.380 0.324 3.428 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.626 2.331 4.647 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.221 2.381 2.915 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.580 3.345 3.539 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.600 1.117 5.460 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.738 1.995 4.410 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.653 0.218 4.342 1.00 0.00 H new ATOM 118 N ASN A 7 -4.794 4.065 0.217 1.00 0.00 N ATOM 119 CA ASN A 7 -4.329 5.433 -0.127 1.00 0.00 C ATOM 120 C ASN A 7 -5.461 6.467 0.068 1.00 0.00 C ATOM 121 O ASN A 7 -5.338 7.383 0.883 1.00 0.00 O ATOM 122 CB ASN A 7 -3.802 5.516 -1.595 1.00 0.00 C ATOM 123 CG ASN A 7 -2.433 4.858 -1.794 1.00 0.00 C ATOM 124 OD1 ASN A 7 -1.395 5.490 -1.612 1.00 0.00 O ATOM 125 ND2 ASN A 7 -2.413 3.595 -2.182 1.00 0.00 N ATOM 0 H ASN A 7 -4.745 3.404 -0.559 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.506 5.664 0.549 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.524 5.040 -2.259 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -3.739 6.563 -1.891 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -1.522 3.123 -2.337 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -3.288 3.092 -2.326 1.00 0.00 H new ATOM 132 N GLU A 8 -6.581 6.255 -0.652 1.00 0.00 N ATOM 133 CA GLU A 8 -7.667 7.246 -0.813 1.00 0.00 C ATOM 134 C GLU A 8 -8.387 7.531 0.518 1.00 0.00 C ATOM 135 O GLU A 8 -8.731 8.693 0.817 1.00 0.00 O ATOM 136 CB GLU A 8 -8.646 6.788 -1.932 1.00 0.00 C ATOM 137 CG GLU A 8 -9.379 5.452 -1.673 1.00 0.00 C ATOM 138 CD GLU A 8 -10.083 4.896 -2.927 1.00 0.00 C ATOM 139 OE1 GLU A 8 -11.126 5.443 -3.332 1.00 0.00 O ATOM 140 OE2 GLU A 8 -9.583 3.923 -3.536 1.00 0.00 O ATOM 0 H GLU A 8 -6.760 5.380 -1.145 1.00 0.00 H new ATOM 0 HA GLU A 8 -7.226 8.194 -1.122 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -9.392 7.569 -2.079 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -8.088 6.701 -2.864 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -8.662 4.716 -1.309 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -10.116 5.596 -0.883 1.00 0.00 H new ATOM 147 N VAL A 9 -8.560 6.485 1.350 1.00 0.00 N ATOM 148 CA VAL A 9 -9.113 6.665 2.698 1.00 0.00 C ATOM 149 C VAL A 9 -8.136 7.510 3.556 1.00 0.00 C ATOM 150 O VAL A 9 -8.549 8.448 4.199 1.00 0.00 O ATOM 151 CB VAL A 9 -9.501 5.306 3.406 1.00 0.00 C ATOM 152 CG1 VAL A 9 -10.591 4.539 2.612 1.00 0.00 C ATOM 153 CG2 VAL A 9 -8.264 4.417 3.675 1.00 0.00 C ATOM 0 H VAL A 9 -8.327 5.521 1.113 1.00 0.00 H new ATOM 0 HA VAL A 9 -10.054 7.206 2.595 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.924 5.565 4.377 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.832 3.610 3.129 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.487 5.155 2.536 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.221 4.312 1.612 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.578 3.494 4.162 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -7.774 4.180 2.731 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.567 4.950 4.322 1.00 0.00 H new ATOM 163 N ILE A 10 -6.826 7.234 3.485 1.00 0.00 N ATOM 164 CA ILE A 10 -5.808 8.036 4.211 1.00 0.00 C ATOM 165 C ILE A 10 -5.715 9.501 3.659 1.00 0.00 C ATOM 166 O ILE A 10 -5.208 10.397 4.344 1.00 0.00 O ATOM 167 CB ILE A 10 -4.418 7.266 4.206 1.00 0.00 C ATOM 168 CG1 ILE A 10 -4.534 5.939 5.039 1.00 0.00 C ATOM 169 CG2 ILE A 10 -3.212 8.114 4.689 1.00 0.00 C ATOM 170 CD1 ILE A 10 -4.938 6.124 6.495 1.00 0.00 C ATOM 0 H ILE A 10 -6.439 6.466 2.937 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.115 8.147 5.251 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.206 7.035 3.162 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.262 5.288 4.556 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.574 5.423 5.007 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.305 7.510 4.653 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.095 8.983 4.041 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.387 8.446 5.713 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.991 5.151 6.984 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.199 6.746 7.001 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.914 6.608 6.543 1.00 0.00 H new ATOM 182 N GLU A 11 -6.263 9.762 2.453 1.00 0.00 N ATOM 183 CA GLU A 11 -6.297 11.125 1.873 1.00 0.00 C ATOM 184 C GLU A 11 -7.331 12.040 2.581 1.00 0.00 C ATOM 185 O GLU A 11 -7.000 13.169 2.959 1.00 0.00 O ATOM 186 CB GLU A 11 -6.576 11.090 0.345 1.00 0.00 C ATOM 187 CG GLU A 11 -5.598 10.228 -0.477 1.00 0.00 C ATOM 188 CD GLU A 11 -4.117 10.600 -0.288 1.00 0.00 C ATOM 189 OE1 GLU A 11 -3.651 11.564 -0.927 1.00 0.00 O ATOM 190 OE2 GLU A 11 -3.410 9.928 0.499 1.00 0.00 O ATOM 0 H GLU A 11 -6.688 9.048 1.861 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.306 11.550 2.036 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -7.588 10.718 0.184 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -6.547 12.110 -0.038 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -5.736 9.182 -0.204 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -5.852 10.318 -1.533 1.00 0.00 H new ATOM 197 N LEU A 12 -8.599 11.571 2.742 1.00 0.00 N ATOM 198 CA LEU A 12 -9.704 12.421 3.336 1.00 0.00 C ATOM 199 C LEU A 12 -10.240 11.925 4.710 1.00 0.00 C ATOM 200 O LEU A 12 -11.009 12.640 5.372 1.00 0.00 O ATOM 201 CB LEU A 12 -10.891 12.633 2.319 1.00 0.00 C ATOM 202 CG LEU A 12 -11.298 11.459 1.359 1.00 0.00 C ATOM 203 CD1 LEU A 12 -10.351 11.361 0.153 1.00 0.00 C ATOM 204 CD2 LEU A 12 -11.425 10.107 2.095 1.00 0.00 C ATOM 0 H LEU A 12 -8.892 10.630 2.479 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.230 13.382 3.534 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -11.774 12.904 2.898 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.641 13.493 1.698 1.00 0.00 H new ATOM 0 HG LEU A 12 -12.291 11.699 0.980 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -10.664 10.538 -0.489 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -10.383 12.293 -0.411 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -9.334 11.183 0.502 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -11.708 9.331 1.384 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.469 9.850 2.551 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -12.188 10.185 2.870 1.00 0.00 H new ATOM 216 N LEU A 13 -9.844 10.730 5.130 1.00 0.00 N ATOM 217 CA LEU A 13 -10.360 10.066 6.361 1.00 0.00 C ATOM 218 C LEU A 13 -9.290 9.991 7.455 1.00 0.00 C ATOM 219 O LEU A 13 -9.622 9.634 8.583 1.00 0.00 O ATOM 220 CB LEU A 13 -10.946 8.653 5.962 1.00 0.00 C ATOM 221 CG LEU A 13 -10.905 7.442 6.972 1.00 0.00 C ATOM 222 CD1 LEU A 13 -12.073 6.452 6.715 1.00 0.00 C ATOM 223 CD2 LEU A 13 -9.549 6.685 6.902 1.00 0.00 C ATOM 0 H LEU A 13 -9.149 10.173 4.633 1.00 0.00 H new ATOM 0 HA LEU A 13 -11.164 10.660 6.796 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -11.990 8.806 5.689 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.424 8.334 5.060 1.00 0.00 H new ATOM 0 HG LEU A 13 -11.015 7.861 7.972 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -12.016 5.629 7.428 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -13.024 6.972 6.836 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -12.001 6.059 5.701 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.557 5.857 7.611 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.400 6.298 5.894 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.737 7.369 7.151 1.00 0.00 H new ATOM 235 N GLN A 14 -8.034 10.407 7.133 1.00 0.00 N ATOM 236 CA GLN A 14 -6.850 10.228 8.020 1.00 0.00 C ATOM 237 C GLN A 14 -7.167 10.587 9.512 1.00 0.00 C ATOM 238 O GLN A 14 -7.083 9.695 10.351 1.00 0.00 O ATOM 239 CB GLN A 14 -5.605 11.035 7.502 1.00 0.00 C ATOM 240 CG GLN A 14 -4.243 10.307 7.557 1.00 0.00 C ATOM 241 CD GLN A 14 -3.907 9.673 8.908 1.00 0.00 C ATOM 242 OE1 GLN A 14 -4.247 8.401 9.074 1.00 0.00 O flip ATOM 243 NE2 GLN A 14 -3.343 10.315 9.786 1.00 0.00 N flip ATOM 0 H GLN A 14 -7.814 10.875 6.254 1.00 0.00 H new ATOM 0 HA GLN A 14 -6.599 9.168 7.986 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -5.794 11.329 6.469 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -5.526 11.952 8.085 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.232 9.529 6.794 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.457 11.017 7.299 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.096 11.291 9.625 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.121 9.873 10.678 1.00 0.00 H new ATOM 252 N PRO A 15 -7.632 11.860 9.856 1.00 0.00 N ATOM 253 CA PRO A 15 -7.891 12.246 11.265 1.00 0.00 C ATOM 254 C PRO A 15 -9.085 11.477 11.857 1.00 0.00 C ATOM 255 O PRO A 15 -9.030 11.066 13.016 1.00 0.00 O ATOM 256 CB PRO A 15 -8.156 13.774 11.191 1.00 0.00 C ATOM 257 CG PRO A 15 -8.701 13.980 9.811 1.00 0.00 C ATOM 258 CD PRO A 15 -7.972 12.991 8.932 1.00 0.00 C ATOM 0 HA PRO A 15 -7.058 12.004 11.926 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -8.867 14.093 11.953 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.242 14.346 11.349 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -9.777 13.808 9.785 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.534 15.002 9.472 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -8.598 12.656 8.105 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -7.076 13.431 8.495 1.00 0.00 H new ATOM 266 N ALA A 16 -10.139 11.259 11.028 1.00 0.00 N ATOM 267 CA ALA A 16 -11.365 10.549 11.441 1.00 0.00 C ATOM 268 C ALA A 16 -11.035 9.140 11.956 1.00 0.00 C ATOM 269 O ALA A 16 -11.483 8.743 13.042 1.00 0.00 O ATOM 270 CB ALA A 16 -12.367 10.484 10.275 1.00 0.00 C ATOM 0 H ALA A 16 -10.157 11.572 10.057 1.00 0.00 H new ATOM 0 HA ALA A 16 -11.824 11.106 12.258 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -13.266 9.957 10.596 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -12.631 11.495 9.965 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -11.916 9.953 9.437 1.00 0.00 H new ATOM 276 N TRP A 17 -10.236 8.391 11.165 1.00 0.00 N ATOM 277 CA TRP A 17 -9.754 7.050 11.555 1.00 0.00 C ATOM 278 C TRP A 17 -8.846 7.144 12.795 1.00 0.00 C ATOM 279 O TRP A 17 -8.952 6.328 13.699 1.00 0.00 O ATOM 280 CB TRP A 17 -9.010 6.370 10.375 1.00 0.00 C ATOM 281 CG TRP A 17 -8.882 4.862 10.467 1.00 0.00 C ATOM 282 CD1 TRP A 17 -9.443 4.026 11.396 1.00 0.00 C ATOM 283 CD2 TRP A 17 -8.167 4.008 9.561 1.00 0.00 C ATOM 284 NE1 TRP A 17 -9.111 2.728 11.128 1.00 0.00 N ATOM 285 CE2 TRP A 17 -8.319 2.687 10.016 1.00 0.00 C ATOM 286 CE3 TRP A 17 -7.384 4.235 8.429 1.00 0.00 C ATOM 287 CZ2 TRP A 17 -7.752 1.602 9.362 1.00 0.00 C ATOM 288 CZ3 TRP A 17 -6.822 3.157 7.773 1.00 0.00 C ATOM 289 CH2 TRP A 17 -7.000 1.854 8.245 1.00 0.00 C ATOM 0 H TRP A 17 -9.910 8.696 10.248 1.00 0.00 H new ATOM 0 HA TRP A 17 -10.617 6.434 11.809 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -9.530 6.617 9.449 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -8.010 6.798 10.303 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -10.060 4.347 12.222 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -9.408 1.918 11.672 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -7.219 5.240 8.070 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -7.899 0.594 9.721 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -6.236 3.324 6.881 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -6.537 1.031 7.720 1.00 0.00 H new ATOM 300 N GLN A 18 -7.986 8.180 12.838 1.00 0.00 N ATOM 301 CA GLN A 18 -7.027 8.388 13.956 1.00 0.00 C ATOM 302 C GLN A 18 -7.725 8.698 15.299 1.00 0.00 C ATOM 303 O GLN A 18 -7.082 8.619 16.356 1.00 0.00 O ATOM 304 CB GLN A 18 -5.989 9.493 13.615 1.00 0.00 C ATOM 305 CG GLN A 18 -4.980 9.123 12.512 1.00 0.00 C ATOM 306 CD GLN A 18 -4.163 7.870 12.823 1.00 0.00 C ATOM 307 OE1 GLN A 18 -3.087 7.943 13.406 1.00 0.00 O ATOM 308 NE2 GLN A 18 -4.676 6.708 12.436 1.00 0.00 N ATOM 0 H GLN A 18 -7.931 8.893 12.110 1.00 0.00 H new ATOM 0 HA GLN A 18 -6.501 7.441 14.081 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -6.525 10.391 13.309 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -5.438 9.744 14.521 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.517 8.973 11.576 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -4.300 9.961 12.358 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -5.574 6.683 11.953 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -4.172 5.841 12.622 1.00 0.00 H new ATOM 317 N LYS A 19 -9.025 9.046 15.262 1.00 0.00 N ATOM 318 CA LYS A 19 -9.826 9.236 16.498 1.00 0.00 C ATOM 319 C LYS A 19 -10.036 7.895 17.230 1.00 0.00 C ATOM 320 O LYS A 19 -10.100 7.855 18.468 1.00 0.00 O ATOM 321 CB LYS A 19 -11.195 9.911 16.192 1.00 0.00 C ATOM 322 CG LYS A 19 -11.100 11.241 15.401 1.00 0.00 C ATOM 323 CD LYS A 19 -10.030 12.206 15.965 1.00 0.00 C ATOM 324 CE LYS A 19 -9.944 13.524 15.179 1.00 0.00 C ATOM 325 NZ LYS A 19 -11.219 14.284 15.225 1.00 0.00 N ATOM 0 H LYS A 19 -9.545 9.202 14.399 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.264 9.902 17.152 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -11.811 9.212 15.627 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -11.710 10.100 17.134 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.870 11.021 14.359 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -12.071 11.736 15.415 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -10.258 12.425 17.008 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.058 11.714 15.948 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.141 14.138 15.587 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.686 13.311 14.142 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.079 15.223 14.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.949 13.769 14.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.523 14.393 16.214 1.00 0.00 H new ATOM 339 N GLU A 20 -10.122 6.799 16.452 1.00 0.00 N ATOM 340 CA GLU A 20 -10.333 5.443 16.986 1.00 0.00 C ATOM 341 C GLU A 20 -9.804 4.374 15.982 1.00 0.00 C ATOM 342 O GLU A 20 -10.571 3.565 15.439 1.00 0.00 O ATOM 343 CB GLU A 20 -11.842 5.258 17.338 1.00 0.00 C ATOM 344 CG GLU A 20 -12.823 5.531 16.176 1.00 0.00 C ATOM 345 CD GLU A 20 -14.292 5.596 16.627 1.00 0.00 C ATOM 346 OE1 GLU A 20 -14.816 4.575 17.111 1.00 0.00 O ATOM 347 OE2 GLU A 20 -14.927 6.668 16.508 1.00 0.00 O ATOM 0 H GLU A 20 -10.047 6.831 15.435 1.00 0.00 H new ATOM 0 HA GLU A 20 -9.763 5.306 17.905 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -11.995 4.238 17.690 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -12.090 5.922 18.166 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -12.555 6.472 15.696 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -12.714 4.748 15.425 1.00 0.00 H new ATOM 354 N PRO A 21 -8.444 4.328 15.747 1.00 0.00 N ATOM 355 CA PRO A 21 -7.832 3.475 14.696 1.00 0.00 C ATOM 356 C PRO A 21 -7.694 1.993 15.101 1.00 0.00 C ATOM 357 O PRO A 21 -7.050 1.214 14.393 1.00 0.00 O ATOM 358 CB PRO A 21 -6.457 4.154 14.475 1.00 0.00 C ATOM 359 CG PRO A 21 -6.091 4.705 15.819 1.00 0.00 C ATOM 360 CD PRO A 21 -7.401 5.098 16.488 1.00 0.00 C ATOM 0 HA PRO A 21 -8.446 3.419 13.797 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.713 3.439 14.123 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.520 4.943 13.726 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -5.558 3.962 16.412 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -5.431 5.567 15.720 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.398 4.843 17.548 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.576 6.172 16.419 1.00 0.00 H new ATOM 368 N ASP A 22 -8.282 1.623 16.254 1.00 0.00 N ATOM 369 CA ASP A 22 -8.381 0.218 16.691 1.00 0.00 C ATOM 370 C ASP A 22 -9.248 -0.585 15.710 1.00 0.00 C ATOM 371 O ASP A 22 -8.966 -1.757 15.424 1.00 0.00 O ATOM 372 CB ASP A 22 -8.973 0.137 18.115 1.00 0.00 C ATOM 373 CG ASP A 22 -9.102 -1.307 18.641 1.00 0.00 C ATOM 374 OD1 ASP A 22 -8.075 -1.889 19.049 1.00 0.00 O ATOM 375 OD2 ASP A 22 -10.221 -1.868 18.641 1.00 0.00 O ATOM 0 H ASP A 22 -8.700 2.286 16.906 1.00 0.00 H new ATOM 0 HA ASP A 22 -7.379 -0.211 16.706 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -8.343 0.709 18.796 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -9.956 0.607 18.119 1.00 0.00 H new ATOM 380 N PHE A 23 -10.310 0.074 15.211 1.00 0.00 N ATOM 381 CA PHE A 23 -11.165 -0.469 14.150 1.00 0.00 C ATOM 382 C PHE A 23 -10.351 -0.653 12.862 1.00 0.00 C ATOM 383 O PHE A 23 -9.539 0.205 12.512 1.00 0.00 O ATOM 384 CB PHE A 23 -12.377 0.459 13.891 1.00 0.00 C ATOM 385 CG PHE A 23 -13.386 0.473 15.037 1.00 0.00 C ATOM 386 CD1 PHE A 23 -14.380 -0.501 15.112 1.00 0.00 C ATOM 387 CD2 PHE A 23 -13.335 1.442 16.035 1.00 0.00 C ATOM 388 CE1 PHE A 23 -15.285 -0.510 16.155 1.00 0.00 C ATOM 389 CE2 PHE A 23 -14.241 1.426 17.080 1.00 0.00 C ATOM 390 CZ PHE A 23 -15.221 0.456 17.134 1.00 0.00 C ATOM 0 H PHE A 23 -10.596 0.998 15.535 1.00 0.00 H new ATOM 0 HA PHE A 23 -11.542 -1.439 14.473 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -12.018 1.474 13.720 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -12.880 0.141 12.978 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -14.443 -1.258 14.345 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -12.581 2.214 15.993 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -16.045 -1.276 16.203 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -14.181 2.175 17.856 1.00 0.00 H new ATOM 0 HZ PHE A 23 -15.937 0.455 17.943 1.00 0.00 H new ATOM 400 N ASN A 24 -10.559 -1.788 12.183 1.00 0.00 N ATOM 401 CA ASN A 24 -9.900 -2.106 10.896 1.00 0.00 C ATOM 402 C ASN A 24 -10.430 -1.200 9.761 1.00 0.00 C ATOM 403 O ASN A 24 -11.177 -0.249 10.019 1.00 0.00 O ATOM 404 CB ASN A 24 -10.112 -3.611 10.558 1.00 0.00 C ATOM 405 CG ASN A 24 -9.453 -4.564 11.560 1.00 0.00 C ATOM 406 OD1 ASN A 24 -8.416 -4.250 12.154 1.00 0.00 O ATOM 407 ND2 ASN A 24 -10.041 -5.739 11.755 1.00 0.00 N ATOM 0 H ASN A 24 -11.191 -2.520 12.507 1.00 0.00 H new ATOM 0 HA ASN A 24 -8.831 -1.914 10.991 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -11.181 -3.819 10.521 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -9.714 -3.811 9.563 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -9.637 -6.409 12.409 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -10.897 -5.971 11.251 1.00 0.00 H new ATOM 414 N LEU A 25 -10.024 -1.494 8.507 1.00 0.00 N ATOM 415 CA LEU A 25 -10.410 -0.680 7.338 1.00 0.00 C ATOM 416 C LEU A 25 -11.947 -0.695 7.179 1.00 0.00 C ATOM 417 O LEU A 25 -12.598 0.340 7.320 1.00 0.00 O ATOM 418 CB LEU A 25 -9.664 -1.221 6.068 1.00 0.00 C ATOM 419 CG LEU A 25 -9.550 -0.277 4.818 1.00 0.00 C ATOM 420 CD1 LEU A 25 -10.872 -0.117 4.050 1.00 0.00 C ATOM 421 CD2 LEU A 25 -8.965 1.092 5.208 1.00 0.00 C ATOM 0 H LEU A 25 -9.428 -2.290 8.280 1.00 0.00 H new ATOM 0 HA LEU A 25 -10.114 0.360 7.476 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -8.654 -1.500 6.368 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -10.166 -2.135 5.751 1.00 0.00 H new ATOM 0 HG LEU A 25 -8.860 -0.767 4.131 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.721 0.548 3.199 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.206 -1.092 3.694 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.628 0.306 4.711 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -8.898 1.724 4.323 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -9.612 1.567 5.945 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -7.970 0.955 5.633 1.00 0.00 H new ATOM 433 N LEU A 26 -12.517 -1.896 6.998 1.00 0.00 N ATOM 434 CA LEU A 26 -13.972 -2.091 6.844 1.00 0.00 C ATOM 435 C LEU A 26 -14.733 -1.868 8.176 1.00 0.00 C ATOM 436 O LEU A 26 -15.895 -1.452 8.157 1.00 0.00 O ATOM 437 CB LEU A 26 -14.293 -3.495 6.232 1.00 0.00 C ATOM 438 CG LEU A 26 -14.244 -3.621 4.672 1.00 0.00 C ATOM 439 CD1 LEU A 26 -15.256 -2.666 4.002 1.00 0.00 C ATOM 440 CD2 LEU A 26 -12.816 -3.420 4.120 1.00 0.00 C ATOM 0 H LEU A 26 -11.983 -2.764 6.954 1.00 0.00 H new ATOM 0 HA LEU A 26 -14.326 -1.333 6.145 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -13.591 -4.216 6.652 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -15.289 -3.789 6.564 1.00 0.00 H new ATOM 0 HG LEU A 26 -14.537 -4.640 4.420 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -15.198 -2.776 2.919 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -16.264 -2.909 4.339 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -15.021 -1.637 4.275 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -12.829 -3.516 3.034 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -12.457 -2.428 4.392 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -12.153 -4.175 4.543 1.00 0.00 H new ATOM 452 N GLN A 27 -14.068 -2.118 9.324 1.00 0.00 N ATOM 453 CA GLN A 27 -14.693 -1.934 10.660 1.00 0.00 C ATOM 454 C GLN A 27 -14.930 -0.440 10.969 1.00 0.00 C ATOM 455 O GLN A 27 -15.956 -0.067 11.555 1.00 0.00 O ATOM 456 CB GLN A 27 -13.843 -2.594 11.775 1.00 0.00 C ATOM 457 CG GLN A 27 -13.707 -4.132 11.670 1.00 0.00 C ATOM 458 CD GLN A 27 -15.041 -4.891 11.721 1.00 0.00 C ATOM 459 OE1 GLN A 27 -16.005 -4.454 12.350 1.00 0.00 O ATOM 460 NE2 GLN A 27 -15.096 -6.050 11.077 1.00 0.00 N ATOM 0 H GLN A 27 -13.103 -2.446 9.357 1.00 0.00 H new ATOM 0 HA GLN A 27 -15.663 -2.431 10.635 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -12.846 -2.154 11.759 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -14.284 -2.348 12.741 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -13.199 -4.377 10.737 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -13.071 -4.485 12.482 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -14.282 -6.387 10.564 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -15.953 -6.603 11.095 1.00 0.00 H new ATOM 469 N PHE A 28 -13.986 0.428 10.565 1.00 0.00 N ATOM 470 CA PHE A 28 -14.171 1.883 10.706 1.00 0.00 C ATOM 471 C PHE A 28 -15.118 2.401 9.606 1.00 0.00 C ATOM 472 O PHE A 28 -15.864 3.370 9.812 1.00 0.00 O ATOM 473 CB PHE A 28 -12.829 2.651 10.677 1.00 0.00 C ATOM 474 CG PHE A 28 -13.021 4.138 10.978 1.00 0.00 C ATOM 475 CD1 PHE A 28 -13.264 4.568 12.280 1.00 0.00 C ATOM 476 CD2 PHE A 28 -13.042 5.091 9.957 1.00 0.00 C ATOM 477 CE1 PHE A 28 -13.515 5.897 12.552 1.00 0.00 C ATOM 478 CE2 PHE A 28 -13.285 6.421 10.234 1.00 0.00 C ATOM 479 CZ PHE A 28 -13.530 6.821 11.531 1.00 0.00 C ATOM 0 H PHE A 28 -13.099 0.153 10.144 1.00 0.00 H new ATOM 0 HA PHE A 28 -14.618 2.066 11.683 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -12.146 2.217 11.407 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -12.365 2.535 9.698 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -13.256 3.851 13.088 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -12.866 4.783 8.937 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -13.700 6.213 13.568 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -13.283 7.148 9.436 1.00 0.00 H new ATOM 0 HZ PHE A 28 -13.734 7.860 11.746 1.00 0.00 H new ATOM 489 N LEU A 29 -15.063 1.750 8.438 1.00 0.00 N ATOM 490 CA LEU A 29 -15.950 2.058 7.301 1.00 0.00 C ATOM 491 C LEU A 29 -17.432 1.850 7.686 1.00 0.00 C ATOM 492 O LEU A 29 -18.280 2.657 7.311 1.00 0.00 O ATOM 493 CB LEU A 29 -15.539 1.223 6.042 1.00 0.00 C ATOM 494 CG LEU A 29 -14.713 1.983 4.952 1.00 0.00 C ATOM 495 CD1 LEU A 29 -13.492 2.739 5.536 1.00 0.00 C ATOM 496 CD2 LEU A 29 -14.308 1.036 3.801 1.00 0.00 C ATOM 0 H LEU A 29 -14.404 0.994 8.251 1.00 0.00 H new ATOM 0 HA LEU A 29 -15.836 3.111 7.042 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -14.958 0.363 6.375 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -16.445 0.835 5.577 1.00 0.00 H new ATOM 0 HG LEU A 29 -15.368 2.750 4.540 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -12.959 3.246 4.732 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -13.834 3.474 6.265 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -12.823 2.029 6.023 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -13.735 1.591 3.058 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -13.699 0.223 4.196 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -15.204 0.625 3.336 1.00 0.00 H new ATOM 508 N GLN A 30 -17.723 0.793 8.478 1.00 0.00 N ATOM 509 CA GLN A 30 -19.093 0.500 8.939 1.00 0.00 C ATOM 510 C GLN A 30 -19.519 1.511 10.021 1.00 0.00 C ATOM 511 O GLN A 30 -20.696 1.853 10.107 1.00 0.00 O ATOM 512 CB GLN A 30 -19.211 -0.977 9.434 1.00 0.00 C ATOM 513 CG GLN A 30 -18.707 -1.266 10.869 1.00 0.00 C ATOM 514 CD GLN A 30 -19.791 -1.165 11.959 1.00 0.00 C ATOM 515 OE1 GLN A 30 -20.900 -1.659 11.790 1.00 0.00 O ATOM 516 NE2 GLN A 30 -19.514 -0.431 13.019 1.00 0.00 N ATOM 0 H GLN A 30 -17.023 0.129 8.810 1.00 0.00 H new ATOM 0 HA GLN A 30 -19.779 0.608 8.099 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -20.258 -1.275 9.373 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -18.658 -1.614 8.743 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -18.276 -2.267 10.895 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -17.905 -0.567 11.106 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -18.582 -0.032 13.134 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -20.232 -0.262 13.724 1.00 0.00 H new ATOM 525 N LYS A 31 -18.548 1.969 10.859 1.00 0.00 N ATOM 526 CA LYS A 31 -18.792 3.022 11.883 1.00 0.00 C ATOM 527 C LYS A 31 -19.383 4.287 11.229 1.00 0.00 C ATOM 528 O LYS A 31 -20.502 4.729 11.563 1.00 0.00 O ATOM 529 CB LYS A 31 -17.463 3.364 12.632 1.00 0.00 C ATOM 530 CG LYS A 31 -16.944 2.248 13.571 1.00 0.00 C ATOM 531 CD LYS A 31 -17.772 2.109 14.867 1.00 0.00 C ATOM 532 CE LYS A 31 -17.632 3.334 15.779 1.00 0.00 C ATOM 533 NZ LYS A 31 -18.426 3.208 17.020 1.00 0.00 N ATOM 0 H LYS A 31 -17.588 1.624 10.844 1.00 0.00 H new ATOM 0 HA LYS A 31 -19.513 2.642 12.607 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -16.693 3.586 11.894 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -17.615 4.271 13.217 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -16.956 1.298 13.037 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -15.906 2.455 13.831 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -18.822 1.967 14.612 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -17.452 1.218 15.407 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -16.582 3.474 16.036 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -17.949 4.225 15.237 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -18.298 4.060 17.602 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -19.432 3.101 16.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -18.107 2.374 17.553 1.00 0.00 H new ATOM 547 N LEU A 32 -18.644 4.824 10.249 1.00 0.00 N ATOM 548 CA LEU A 32 -18.989 6.087 9.587 1.00 0.00 C ATOM 549 C LEU A 32 -20.192 5.906 8.633 1.00 0.00 C ATOM 550 O LEU A 32 -20.957 6.851 8.412 1.00 0.00 O ATOM 551 CB LEU A 32 -17.734 6.662 8.860 1.00 0.00 C ATOM 552 CG LEU A 32 -17.292 5.956 7.529 1.00 0.00 C ATOM 553 CD1 LEU A 32 -18.015 6.555 6.289 1.00 0.00 C ATOM 554 CD2 LEU A 32 -15.755 5.969 7.361 1.00 0.00 C ATOM 0 H LEU A 32 -17.790 4.394 9.894 1.00 0.00 H new ATOM 0 HA LEU A 32 -19.300 6.812 10.339 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -17.923 7.713 8.639 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -16.895 6.628 9.555 1.00 0.00 H new ATOM 0 HG LEU A 32 -17.599 4.912 7.601 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -17.681 6.039 5.389 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -19.092 6.430 6.400 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -17.779 7.616 6.208 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -15.487 5.472 6.429 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -15.400 6.999 7.338 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -15.293 5.445 8.198 1.00 0.00 H new ATOM 566 N ALA A 33 -20.325 4.695 8.049 1.00 0.00 N ATOM 567 CA ALA A 33 -21.406 4.385 7.092 1.00 0.00 C ATOM 568 C ALA A 33 -22.764 4.361 7.803 1.00 0.00 C ATOM 569 O ALA A 33 -23.727 4.992 7.353 1.00 0.00 O ATOM 570 CB ALA A 33 -21.144 3.039 6.391 1.00 0.00 C ATOM 0 H ALA A 33 -19.693 3.914 8.226 1.00 0.00 H new ATOM 0 HA ALA A 33 -21.425 5.169 6.335 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -21.953 2.830 5.690 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -20.199 3.088 5.850 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -21.095 2.244 7.136 1.00 0.00 H new ATOM 576 N LYS A 34 -22.818 3.637 8.931 1.00 0.00 N ATOM 577 CA LYS A 34 -24.045 3.478 9.727 1.00 0.00 C ATOM 578 C LYS A 34 -24.519 4.803 10.364 1.00 0.00 C ATOM 579 O LYS A 34 -25.731 5.038 10.444 1.00 0.00 O ATOM 580 CB LYS A 34 -23.870 2.367 10.794 1.00 0.00 C ATOM 581 CG LYS A 34 -23.748 0.953 10.187 1.00 0.00 C ATOM 582 CD LYS A 34 -23.759 -0.160 11.247 1.00 0.00 C ATOM 583 CE LYS A 34 -23.882 -1.555 10.618 1.00 0.00 C ATOM 584 NZ LYS A 34 -25.145 -1.705 9.842 1.00 0.00 N ATOM 0 H LYS A 34 -22.012 3.145 9.317 1.00 0.00 H new ATOM 0 HA LYS A 34 -24.832 3.171 9.039 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -22.980 2.579 11.387 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -24.720 2.390 11.476 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -24.570 0.791 9.490 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -22.825 0.889 9.611 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -22.843 -0.108 11.836 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -24.590 0.002 11.934 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -23.030 -1.734 9.963 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -23.846 -2.311 11.402 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -25.352 -2.715 9.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -25.927 -1.257 10.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -25.039 -1.248 8.914 1.00 0.00 H new ATOM 598 N GLU A 35 -23.576 5.678 10.798 1.00 0.00 N ATOM 599 CA GLU A 35 -23.953 7.002 11.364 1.00 0.00 C ATOM 600 C GLU A 35 -24.498 7.937 10.251 1.00 0.00 C ATOM 601 O GLU A 35 -25.317 8.822 10.521 1.00 0.00 O ATOM 602 CB GLU A 35 -22.765 7.677 12.111 1.00 0.00 C ATOM 603 CG GLU A 35 -21.600 8.104 11.204 1.00 0.00 C ATOM 604 CD GLU A 35 -20.408 8.727 11.946 1.00 0.00 C ATOM 605 OE1 GLU A 35 -19.691 7.993 12.661 1.00 0.00 O ATOM 606 OE2 GLU A 35 -20.150 9.943 11.791 1.00 0.00 O ATOM 0 H GLU A 35 -22.572 5.499 10.769 1.00 0.00 H new ATOM 0 HA GLU A 35 -24.742 6.829 12.096 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -23.137 8.554 12.640 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -22.387 6.986 12.865 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -21.251 7.233 10.649 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -21.971 8.821 10.472 1.00 0.00 H new ATOM 613 N SER A 36 -24.024 7.720 9.002 1.00 0.00 N ATOM 614 CA SER A 36 -24.503 8.457 7.810 1.00 0.00 C ATOM 615 C SER A 36 -25.865 7.916 7.330 1.00 0.00 C ATOM 616 O SER A 36 -26.658 8.654 6.736 1.00 0.00 O ATOM 617 CB SER A 36 -23.455 8.355 6.678 1.00 0.00 C ATOM 618 OG SER A 36 -22.225 8.964 7.048 1.00 0.00 O ATOM 0 H SER A 36 -23.301 7.031 8.793 1.00 0.00 H new ATOM 0 HA SER A 36 -24.638 9.504 8.083 1.00 0.00 H new ATOM 0 HB2 SER A 36 -23.284 7.307 6.433 1.00 0.00 H new ATOM 0 HB3 SER A 36 -23.842 8.833 5.778 1.00 0.00 H new ATOM 0 HG SER A 36 -21.684 8.325 7.557 1.00 0.00 H new ATOM 624 N GLY A 37 -26.126 6.629 7.608 1.00 0.00 N ATOM 625 CA GLY A 37 -27.381 5.975 7.222 1.00 0.00 C ATOM 626 C GLY A 37 -27.267 5.216 5.911 1.00 0.00 C ATOM 627 O GLY A 37 -28.089 5.387 5.012 1.00 0.00 O ATOM 0 H GLY A 37 -25.476 6.018 8.103 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -27.685 5.286 8.011 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -28.166 6.726 7.135 1.00 0.00 H new ATOM 631 N PHE A 38 -26.226 4.379 5.815 1.00 0.00 N ATOM 632 CA PHE A 38 -25.979 3.505 4.652 1.00 0.00 C ATOM 633 C PHE A 38 -26.951 2.309 4.696 1.00 0.00 C ATOM 634 O PHE A 38 -27.005 1.605 5.705 1.00 0.00 O ATOM 635 CB PHE A 38 -24.500 3.040 4.683 1.00 0.00 C ATOM 636 CG PHE A 38 -24.060 2.155 3.520 1.00 0.00 C ATOM 637 CD1 PHE A 38 -24.350 2.499 2.202 1.00 0.00 C ATOM 638 CD2 PHE A 38 -23.337 0.983 3.748 1.00 0.00 C ATOM 639 CE1 PHE A 38 -23.937 1.700 1.152 1.00 0.00 C ATOM 640 CE2 PHE A 38 -22.928 0.188 2.696 1.00 0.00 C ATOM 641 CZ PHE A 38 -23.228 0.545 1.402 1.00 0.00 C ATOM 0 H PHE A 38 -25.522 4.286 6.548 1.00 0.00 H new ATOM 0 HA PHE A 38 -26.153 4.043 3.720 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -23.861 3.923 4.706 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -24.328 2.498 5.613 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -24.905 3.402 1.997 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -23.094 0.694 4.760 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -24.170 1.981 0.136 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -22.371 -0.717 2.890 1.00 0.00 H new ATOM 0 HZ PHE A 38 -22.908 -0.080 0.582 1.00 0.00 H new ATOM 651 N ASP A 39 -27.716 2.098 3.612 1.00 0.00 N ATOM 652 CA ASP A 39 -28.774 1.063 3.553 1.00 0.00 C ATOM 653 C ASP A 39 -28.177 -0.347 3.456 1.00 0.00 C ATOM 654 O ASP A 39 -28.611 -1.262 4.166 1.00 0.00 O ATOM 655 CB ASP A 39 -29.725 1.331 2.354 1.00 0.00 C ATOM 656 CG ASP A 39 -30.820 0.256 2.173 1.00 0.00 C ATOM 657 OD1 ASP A 39 -31.778 0.231 2.978 1.00 0.00 O ATOM 658 OD2 ASP A 39 -30.729 -0.563 1.232 1.00 0.00 O ATOM 0 H ASP A 39 -27.622 2.637 2.751 1.00 0.00 H new ATOM 0 HA ASP A 39 -29.346 1.119 4.479 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -30.201 2.302 2.490 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -29.134 1.391 1.440 1.00 0.00 H new ATOM 663 N GLY A 40 -27.169 -0.507 2.578 1.00 0.00 N ATOM 664 CA GLY A 40 -26.498 -1.797 2.392 1.00 0.00 C ATOM 665 C GLY A 40 -25.541 -2.138 3.536 1.00 0.00 C ATOM 666 O GLY A 40 -25.422 -1.380 4.512 1.00 0.00 O ATOM 0 H GLY A 40 -26.806 0.243 1.990 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -27.249 -2.583 2.306 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -25.944 -1.781 1.453 1.00 0.00 H new ATOM 670 N GLU A 41 -24.867 -3.296 3.420 1.00 0.00 N ATOM 671 CA GLU A 41 -23.821 -3.718 4.369 1.00 0.00 C ATOM 672 C GLU A 41 -22.462 -3.153 3.924 1.00 0.00 C ATOM 673 O GLU A 41 -22.265 -2.867 2.738 1.00 0.00 O ATOM 674 CB GLU A 41 -23.767 -5.263 4.471 1.00 0.00 C ATOM 675 CG GLU A 41 -23.316 -5.985 3.187 1.00 0.00 C ATOM 676 CD GLU A 41 -23.371 -7.515 3.312 1.00 0.00 C ATOM 677 OE1 GLU A 41 -22.538 -8.089 4.048 1.00 0.00 O ATOM 678 OE2 GLU A 41 -24.252 -8.148 2.684 1.00 0.00 O ATOM 0 H GLU A 41 -25.032 -3.965 2.667 1.00 0.00 H new ATOM 0 HA GLU A 41 -24.059 -3.326 5.358 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -23.089 -5.535 5.280 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -24.756 -5.629 4.747 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -23.949 -5.670 2.357 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -22.298 -5.682 2.944 1.00 0.00 H new ATOM 685 N LEU A 42 -21.547 -2.996 4.885 1.00 0.00 N ATOM 686 CA LEU A 42 -20.183 -2.467 4.662 1.00 0.00 C ATOM 687 C LEU A 42 -19.359 -3.270 3.619 1.00 0.00 C ATOM 688 O LEU A 42 -18.407 -2.732 3.041 1.00 0.00 O ATOM 689 CB LEU A 42 -19.402 -2.417 5.995 1.00 0.00 C ATOM 690 CG LEU A 42 -19.224 -3.796 6.737 1.00 0.00 C ATOM 691 CD1 LEU A 42 -17.846 -3.886 7.403 1.00 0.00 C ATOM 692 CD2 LEU A 42 -20.353 -4.064 7.767 1.00 0.00 C ATOM 0 H LEU A 42 -21.729 -3.235 5.860 1.00 0.00 H new ATOM 0 HA LEU A 42 -20.319 -1.465 4.256 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -18.414 -2.000 5.800 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -19.912 -1.727 6.667 1.00 0.00 H new ATOM 0 HG LEU A 42 -19.294 -4.575 5.978 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -17.748 -4.847 7.908 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -17.069 -3.794 6.645 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -17.740 -3.081 8.130 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -20.184 -5.026 8.250 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -20.354 -3.275 8.519 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -21.316 -4.079 7.256 1.00 0.00 H new ATOM 704 N ALA A 43 -19.708 -4.555 3.404 1.00 0.00 N ATOM 705 CA ALA A 43 -19.077 -5.392 2.349 1.00 0.00 C ATOM 706 C ALA A 43 -19.418 -4.854 0.938 1.00 0.00 C ATOM 707 O ALA A 43 -18.648 -5.032 -0.012 1.00 0.00 O ATOM 708 CB ALA A 43 -19.522 -6.860 2.486 1.00 0.00 C ATOM 0 H ALA A 43 -20.423 -5.041 3.945 1.00 0.00 H new ATOM 0 HA ALA A 43 -17.996 -5.342 2.480 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -19.050 -7.457 1.706 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -19.225 -7.240 3.463 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -20.606 -6.923 2.386 1.00 0.00 H new ATOM 714 N ASP A 44 -20.585 -4.197 0.835 1.00 0.00 N ATOM 715 CA ASP A 44 -21.090 -3.568 -0.409 1.00 0.00 C ATOM 716 C ASP A 44 -20.674 -2.075 -0.496 1.00 0.00 C ATOM 717 O ASP A 44 -20.882 -1.421 -1.533 1.00 0.00 O ATOM 718 CB ASP A 44 -22.643 -3.733 -0.447 1.00 0.00 C ATOM 719 CG ASP A 44 -23.322 -3.082 -1.669 1.00 0.00 C ATOM 720 OD1 ASP A 44 -23.071 -3.539 -2.807 1.00 0.00 O ATOM 721 OD2 ASP A 44 -24.096 -2.106 -1.498 1.00 0.00 O ATOM 0 H ASP A 44 -21.220 -4.083 1.625 1.00 0.00 H new ATOM 0 HA ASP A 44 -20.650 -4.061 -1.276 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -22.884 -4.796 -0.436 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -23.065 -3.301 0.461 1.00 0.00 H new ATOM 726 N LEU A 45 -20.015 -1.563 0.573 1.00 0.00 N ATOM 727 CA LEU A 45 -19.689 -0.128 0.721 1.00 0.00 C ATOM 728 C LEU A 45 -18.633 0.271 -0.306 1.00 0.00 C ATOM 729 O LEU A 45 -17.505 -0.228 -0.278 1.00 0.00 O ATOM 730 CB LEU A 45 -19.193 0.213 2.161 1.00 0.00 C ATOM 731 CG LEU A 45 -18.914 1.728 2.432 1.00 0.00 C ATOM 732 CD1 LEU A 45 -20.136 2.619 2.112 1.00 0.00 C ATOM 733 CD2 LEU A 45 -18.426 1.952 3.873 1.00 0.00 C ATOM 0 H LEU A 45 -19.696 -2.135 1.355 1.00 0.00 H new ATOM 0 HA LEU A 45 -20.603 0.440 0.548 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -19.938 -0.136 2.876 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -18.279 -0.348 2.355 1.00 0.00 H new ATOM 0 HG LEU A 45 -18.118 2.029 1.751 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -19.890 3.661 2.317 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -20.401 2.509 1.061 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -20.979 2.316 2.733 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -18.240 3.014 4.033 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -19.187 1.607 4.573 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -17.504 1.394 4.036 1.00 0.00 H new ATOM 745 N THR A 46 -19.039 1.152 -1.225 1.00 0.00 N ATOM 746 CA THR A 46 -18.202 1.603 -2.313 1.00 0.00 C ATOM 747 C THR A 46 -17.298 2.764 -1.859 1.00 0.00 C ATOM 748 O THR A 46 -17.724 3.636 -1.091 1.00 0.00 O ATOM 749 CB THR A 46 -19.067 2.062 -3.523 1.00 0.00 C ATOM 750 OG1 THR A 46 -20.278 1.284 -3.609 1.00 0.00 O ATOM 751 CG2 THR A 46 -18.296 1.901 -4.820 1.00 0.00 C ATOM 0 H THR A 46 -19.970 1.570 -1.224 1.00 0.00 H new ATOM 0 HA THR A 46 -17.578 0.764 -2.621 1.00 0.00 H new ATOM 0 HB THR A 46 -19.317 3.112 -3.370 1.00 0.00 H new ATOM 0 HG1 THR A 46 -20.809 1.589 -4.374 1.00 0.00 H new ATOM 0 HG21 THR A 46 -18.916 2.227 -5.655 1.00 0.00 H new ATOM 0 HG22 THR A 46 -17.391 2.507 -4.783 1.00 0.00 H new ATOM 0 HG23 THR A 46 -18.026 0.854 -4.955 1.00 0.00 H new ATOM 759 N ASP A 47 -16.074 2.771 -2.392 1.00 0.00 N ATOM 760 CA ASP A 47 -15.021 3.763 -2.079 1.00 0.00 C ATOM 761 C ASP A 47 -15.469 5.210 -2.375 1.00 0.00 C ATOM 762 O ASP A 47 -15.139 6.132 -1.632 1.00 0.00 O ATOM 763 CB ASP A 47 -13.759 3.414 -2.888 1.00 0.00 C ATOM 764 CG ASP A 47 -14.031 3.279 -4.400 1.00 0.00 C ATOM 765 OD1 ASP A 47 -14.444 2.189 -4.847 1.00 0.00 O ATOM 766 OD2 ASP A 47 -13.860 4.263 -5.144 1.00 0.00 O ATOM 0 H ASP A 47 -15.772 2.073 -3.071 1.00 0.00 H new ATOM 0 HA ASP A 47 -14.812 3.716 -1.010 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -13.006 4.186 -2.727 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -13.342 2.479 -2.515 1.00 0.00 H new ATOM 771 N ASP A 48 -16.239 5.362 -3.462 1.00 0.00 N ATOM 772 CA ASP A 48 -16.804 6.652 -3.915 1.00 0.00 C ATOM 773 C ASP A 48 -17.585 7.361 -2.780 1.00 0.00 C ATOM 774 O ASP A 48 -17.518 8.592 -2.627 1.00 0.00 O ATOM 775 CB ASP A 48 -17.716 6.395 -5.140 1.00 0.00 C ATOM 776 CG ASP A 48 -18.317 7.683 -5.731 1.00 0.00 C ATOM 777 OD1 ASP A 48 -17.584 8.437 -6.412 1.00 0.00 O ATOM 778 OD2 ASP A 48 -19.531 7.949 -5.532 1.00 0.00 O ATOM 0 H ASP A 48 -16.494 4.580 -4.066 1.00 0.00 H new ATOM 0 HA ASP A 48 -15.989 7.317 -4.199 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -17.141 5.883 -5.912 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -18.525 5.725 -4.848 1.00 0.00 H new ATOM 783 N ILE A 49 -18.299 6.546 -1.979 1.00 0.00 N ATOM 784 CA ILE A 49 -19.067 7.013 -0.812 1.00 0.00 C ATOM 785 C ILE A 49 -18.120 7.542 0.288 1.00 0.00 C ATOM 786 O ILE A 49 -18.367 8.608 0.863 1.00 0.00 O ATOM 787 CB ILE A 49 -19.978 5.857 -0.244 1.00 0.00 C ATOM 788 CG1 ILE A 49 -20.942 5.336 -1.357 1.00 0.00 C ATOM 789 CG2 ILE A 49 -20.767 6.299 1.018 1.00 0.00 C ATOM 790 CD1 ILE A 49 -21.849 4.184 -0.944 1.00 0.00 C ATOM 0 H ILE A 49 -18.358 5.538 -2.126 1.00 0.00 H new ATOM 0 HA ILE A 49 -19.711 7.831 -1.136 1.00 0.00 H new ATOM 0 HB ILE A 49 -19.325 5.041 0.066 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -21.565 6.165 -1.693 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -20.345 5.019 -2.212 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -21.380 5.470 1.373 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -20.067 6.594 1.800 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -21.409 7.144 0.768 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -22.478 3.896 -1.786 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -21.240 3.333 -0.639 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -22.479 4.497 -0.111 1.00 0.00 H new ATOM 802 N LEU A 50 -17.019 6.803 0.547 1.00 0.00 N ATOM 803 CA LEU A 50 -16.038 7.177 1.592 1.00 0.00 C ATOM 804 C LEU A 50 -15.400 8.537 1.285 1.00 0.00 C ATOM 805 O LEU A 50 -15.368 9.421 2.139 1.00 0.00 O ATOM 806 CB LEU A 50 -14.917 6.104 1.772 1.00 0.00 C ATOM 807 CG LEU A 50 -15.328 4.774 2.469 1.00 0.00 C ATOM 808 CD1 LEU A 50 -16.179 5.049 3.710 1.00 0.00 C ATOM 809 CD2 LEU A 50 -16.032 3.806 1.513 1.00 0.00 C ATOM 0 H LEU A 50 -16.787 5.944 0.048 1.00 0.00 H new ATOM 0 HA LEU A 50 -16.595 7.239 2.527 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -14.516 5.863 0.788 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -14.106 6.552 2.346 1.00 0.00 H new ATOM 0 HG LEU A 50 -14.409 4.282 2.787 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -16.454 4.104 4.179 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -15.609 5.653 4.416 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -17.082 5.586 3.420 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -16.298 2.895 2.049 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -16.936 4.274 1.122 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -15.364 3.560 0.687 1.00 0.00 H new ATOM 821 N ILE A 51 -14.918 8.691 0.048 1.00 0.00 N ATOM 822 CA ILE A 51 -14.252 9.922 -0.397 1.00 0.00 C ATOM 823 C ILE A 51 -15.186 11.139 -0.180 1.00 0.00 C ATOM 824 O ILE A 51 -14.860 12.023 0.609 1.00 0.00 O ATOM 825 CB ILE A 51 -13.717 9.788 -1.885 1.00 0.00 C ATOM 826 CG1 ILE A 51 -12.381 8.951 -1.944 1.00 0.00 C ATOM 827 CG2 ILE A 51 -13.480 11.167 -2.550 1.00 0.00 C ATOM 828 CD1 ILE A 51 -12.362 7.632 -1.186 1.00 0.00 C ATOM 0 H ILE A 51 -14.977 7.970 -0.671 1.00 0.00 H new ATOM 0 HA ILE A 51 -13.365 10.091 0.213 1.00 0.00 H new ATOM 0 HB ILE A 51 -14.497 9.266 -2.439 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -12.156 8.744 -2.990 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -11.573 9.574 -1.561 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -13.114 11.023 -3.567 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -14.417 11.724 -2.577 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -12.742 11.726 -1.975 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -11.389 7.157 -1.307 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -12.546 7.818 -0.128 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -13.138 6.975 -1.579 1.00 0.00 H new ATOM 840 N TYR A 52 -16.384 11.102 -0.788 1.00 0.00 N ATOM 841 CA TYR A 52 -17.402 12.178 -0.663 1.00 0.00 C ATOM 842 C TYR A 52 -17.736 12.526 0.820 1.00 0.00 C ATOM 843 O TYR A 52 -17.618 13.694 1.227 1.00 0.00 O ATOM 844 CB TYR A 52 -18.685 11.778 -1.432 1.00 0.00 C ATOM 845 CG TYR A 52 -19.868 12.748 -1.260 1.00 0.00 C ATOM 846 CD1 TYR A 52 -19.776 14.084 -1.660 1.00 0.00 C ATOM 847 CD2 TYR A 52 -21.071 12.330 -0.682 1.00 0.00 C ATOM 848 CE1 TYR A 52 -20.838 14.959 -1.490 1.00 0.00 C ATOM 849 CE2 TYR A 52 -22.129 13.200 -0.516 1.00 0.00 C ATOM 850 CZ TYR A 52 -22.007 14.511 -0.918 1.00 0.00 C ATOM 851 OH TYR A 52 -23.061 15.377 -0.738 1.00 0.00 O ATOM 0 H TYR A 52 -16.681 10.328 -1.382 1.00 0.00 H new ATOM 0 HA TYR A 52 -16.977 13.080 -1.103 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -18.447 11.701 -2.493 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -18.995 10.786 -1.103 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -18.861 14.441 -2.110 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -21.174 11.305 -0.359 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -20.748 15.988 -1.805 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -23.050 12.853 -0.072 1.00 0.00 H new ATOM 0 HH TYR A 52 -23.027 15.750 0.167 1.00 0.00 H new ATOM 861 N HIS A 53 -18.119 11.503 1.608 1.00 0.00 N ATOM 862 CA HIS A 53 -18.620 11.679 3.003 1.00 0.00 C ATOM 863 C HIS A 53 -17.549 12.279 3.925 1.00 0.00 C ATOM 864 O HIS A 53 -17.821 13.212 4.701 1.00 0.00 O ATOM 865 CB HIS A 53 -19.139 10.333 3.594 1.00 0.00 C ATOM 866 CG HIS A 53 -20.473 9.891 3.061 1.00 0.00 C ATOM 867 ND1 HIS A 53 -21.452 9.343 3.862 1.00 0.00 N ATOM 868 CD2 HIS A 53 -20.985 9.893 1.805 1.00 0.00 C ATOM 869 CE1 HIS A 53 -22.491 9.030 3.124 1.00 0.00 C ATOM 870 NE2 HIS A 53 -22.239 9.358 1.878 1.00 0.00 N ATOM 0 H HIS A 53 -18.093 10.529 1.305 1.00 0.00 H new ATOM 0 HA HIS A 53 -19.452 12.381 2.949 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -18.404 9.554 3.390 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -19.209 10.429 4.677 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -21.380 9.203 4.870 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -20.492 10.251 0.913 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -23.403 8.577 3.483 1.00 0.00 H new ATOM 879 N LEU A 54 -16.335 11.746 3.819 1.00 0.00 N ATOM 880 CA LEU A 54 -15.223 12.118 4.705 1.00 0.00 C ATOM 881 C LEU A 54 -14.680 13.508 4.350 1.00 0.00 C ATOM 882 O LEU A 54 -14.183 14.199 5.221 1.00 0.00 O ATOM 883 CB LEU A 54 -14.108 11.032 4.689 1.00 0.00 C ATOM 884 CG LEU A 54 -14.354 9.762 5.575 1.00 0.00 C ATOM 885 CD1 LEU A 54 -14.386 10.110 7.074 1.00 0.00 C ATOM 886 CD2 LEU A 54 -15.618 8.995 5.164 1.00 0.00 C ATOM 0 H LEU A 54 -16.089 11.045 3.120 1.00 0.00 H new ATOM 0 HA LEU A 54 -15.602 12.172 5.726 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -13.964 10.706 3.659 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -13.175 11.496 5.010 1.00 0.00 H new ATOM 0 HG LEU A 54 -13.506 9.100 5.401 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -14.559 9.204 7.654 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -13.433 10.552 7.365 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -15.189 10.822 7.265 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -15.742 8.125 5.809 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -16.487 9.646 5.262 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -15.525 8.668 4.128 1.00 0.00 H new ATOM 898 N LYS A 55 -14.817 13.921 3.074 1.00 0.00 N ATOM 899 CA LYS A 55 -14.465 15.285 2.632 1.00 0.00 C ATOM 900 C LYS A 55 -15.410 16.334 3.243 1.00 0.00 C ATOM 901 O LYS A 55 -14.971 17.423 3.629 1.00 0.00 O ATOM 902 CB LYS A 55 -14.500 15.377 1.092 1.00 0.00 C ATOM 903 CG LYS A 55 -13.340 14.634 0.396 1.00 0.00 C ATOM 904 CD LYS A 55 -13.348 14.777 -1.144 1.00 0.00 C ATOM 905 CE LYS A 55 -14.728 14.551 -1.775 1.00 0.00 C ATOM 906 NZ LYS A 55 -14.685 14.653 -3.258 1.00 0.00 N ATOM 0 H LYS A 55 -15.172 13.324 2.327 1.00 0.00 H new ATOM 0 HA LYS A 55 -13.454 15.496 2.980 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -15.446 14.970 0.735 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -14.474 16.427 0.800 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -12.394 15.012 0.783 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -13.390 13.576 0.655 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -12.995 15.773 -1.410 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -12.642 14.065 -1.570 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -15.100 13.567 -1.490 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -15.431 15.285 -1.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -15.637 14.494 -3.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -14.354 15.600 -3.531 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -14.034 13.936 -3.637 1.00 0.00 H new ATOM 920 N MET A 56 -16.716 15.988 3.309 1.00 0.00 N ATOM 921 CA MET A 56 -17.756 16.878 3.880 1.00 0.00 C ATOM 922 C MET A 56 -17.435 17.246 5.347 1.00 0.00 C ATOM 923 O MET A 56 -17.585 18.407 5.751 1.00 0.00 O ATOM 924 CB MET A 56 -19.174 16.238 3.795 1.00 0.00 C ATOM 925 CG MET A 56 -19.690 15.947 2.374 1.00 0.00 C ATOM 926 SD MET A 56 -21.459 15.538 2.332 1.00 0.00 S ATOM 927 CE MET A 56 -21.567 14.105 3.409 1.00 0.00 C ATOM 0 H MET A 56 -17.077 15.095 2.973 1.00 0.00 H new ATOM 0 HA MET A 56 -17.754 17.788 3.280 1.00 0.00 H new ATOM 0 HB2 MET A 56 -19.165 15.304 4.357 1.00 0.00 H new ATOM 0 HB3 MET A 56 -19.883 16.902 4.290 1.00 0.00 H new ATOM 0 HG2 MET A 56 -19.509 16.817 1.742 1.00 0.00 H new ATOM 0 HG3 MET A 56 -19.121 15.120 1.949 1.00 0.00 H new ATOM 0 HE1 MET A 56 -21.801 13.221 2.816 1.00 0.00 H new ATOM 0 HE2 MET A 56 -20.614 13.959 3.918 1.00 0.00 H new ATOM 0 HE3 MET A 56 -22.352 14.264 4.148 1.00 0.00 H new