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 69:sc= 1.05 USER MOD Set 1.2: A 53 HIS : no HE2:sc= -0.2 X(o=0.85,f=0.73) USER MOD Single : A 7 ASN : amide:sc= -0.0503 K(o=-0.05,f=-1.9!) USER MOD Single : A 14 GLN :FLIP amide:sc= -0.292 F(o=-0.93,f=-0.29) USER MOD Single : A 18 GLN : amide:sc= -0.45 X(o=-0.45,f=-0.23) USER MOD Single : A 19 LYS NZ :NH3+ 171:sc= -0.0166 (180deg=-0.105) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 27 GLN : amide:sc= -0.157 X(o=-0.16,f=-0.44) USER MOD Single : A 30 GLN :FLIP amide:sc= 0 F(o=-0.68,f=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 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 -132:sc= -0.68 (180deg=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 75 N ARG A 5 -7.612 2.177 -2.151 1.00 0.00 N ATOM 76 CA ARG A 5 -8.545 2.390 -1.031 1.00 0.00 C ATOM 77 C ARG A 5 -7.808 3.012 0.155 1.00 0.00 C ATOM 78 O ARG A 5 -8.247 4.017 0.695 1.00 0.00 O ATOM 79 CB ARG A 5 -9.200 1.056 -0.579 1.00 0.00 C ATOM 80 CG ARG A 5 -9.991 0.320 -1.672 1.00 0.00 C ATOM 81 CD ARG A 5 -10.520 -1.040 -1.173 1.00 0.00 C ATOM 82 NE ARG A 5 -11.193 -1.806 -2.236 1.00 0.00 N ATOM 83 CZ ARG A 5 -10.800 -2.996 -2.715 1.00 0.00 C ATOM 84 NH1 ARG A 5 -9.678 -3.585 -2.298 1.00 0.00 N ATOM 85 NH2 ARG A 5 -11.528 -3.578 -3.643 1.00 0.00 N ATOM 0 HA ARG A 5 -9.329 3.064 -1.377 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -8.419 0.393 -0.207 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -9.869 1.261 0.257 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -10.827 0.939 -1.996 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -9.353 0.166 -2.542 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -9.691 -1.626 -0.776 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -11.216 -0.876 -0.351 1.00 0.00 H new ATOM 0 HE ARG A 5 -12.033 -1.395 -2.644 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -9.093 -3.130 -1.597 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -9.405 -4.490 -2.680 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -12.375 -3.124 -3.986 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.246 -4.483 -4.020 1.00 0.00 H new ATOM 99 N LEU A 6 -6.652 2.412 0.508 1.00 0.00 N ATOM 100 CA LEU A 6 -5.836 2.847 1.654 1.00 0.00 C ATOM 101 C LEU A 6 -5.352 4.291 1.428 1.00 0.00 C ATOM 102 O LEU A 6 -5.428 5.113 2.335 1.00 0.00 O ATOM 103 CB LEU A 6 -4.645 1.856 1.896 1.00 0.00 C ATOM 104 CG LEU A 6 -3.880 1.929 3.279 1.00 0.00 C ATOM 105 CD1 LEU A 6 -2.891 3.114 3.366 1.00 0.00 C ATOM 106 CD2 LEU A 6 -4.874 1.942 4.463 1.00 0.00 C ATOM 0 H LEU A 6 -6.261 1.615 0.006 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.445 2.835 2.558 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.027 0.842 1.780 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -3.914 2.014 1.103 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.276 1.024 3.344 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.399 3.107 4.339 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.142 3.021 2.580 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.434 4.051 3.241 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.322 1.993 5.401 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.528 2.810 4.380 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -5.474 1.032 4.444 1.00 0.00 H new ATOM 118 N ASN A 7 -4.893 4.584 0.201 1.00 0.00 N ATOM 119 CA ASN A 7 -4.418 5.929 -0.180 1.00 0.00 C ATOM 120 C ASN A 7 -5.522 6.993 0.021 1.00 0.00 C ATOM 121 O ASN A 7 -5.343 7.962 0.771 1.00 0.00 O ATOM 122 CB ASN A 7 -3.924 5.936 -1.658 1.00 0.00 C ATOM 123 CG ASN A 7 -2.684 5.073 -1.908 1.00 0.00 C ATOM 124 OD1 ASN A 7 -2.437 4.077 -1.221 1.00 0.00 O ATOM 125 ND2 ASN A 7 -1.898 5.450 -2.901 1.00 0.00 N ATOM 0 H ASN A 7 -4.840 3.900 -0.554 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.582 6.183 0.472 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.732 5.587 -2.301 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -3.704 6.963 -1.951 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -1.059 4.913 -3.119 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -2.131 6.278 -3.449 1.00 0.00 H new ATOM 132 N GLU A 8 -6.684 6.762 -0.605 1.00 0.00 N ATOM 133 CA GLU A 8 -7.776 7.753 -0.676 1.00 0.00 C ATOM 134 C GLU A 8 -8.517 7.910 0.675 1.00 0.00 C ATOM 135 O GLU A 8 -8.938 9.021 1.030 1.00 0.00 O ATOM 136 CB GLU A 8 -8.732 7.396 -1.844 1.00 0.00 C ATOM 137 CG GLU A 8 -9.423 6.019 -1.750 1.00 0.00 C ATOM 138 CD GLU A 8 -10.173 5.619 -3.037 1.00 0.00 C ATOM 139 OE1 GLU A 8 -11.038 6.395 -3.484 1.00 0.00 O ATOM 140 OE2 GLU A 8 -9.872 4.555 -3.627 1.00 0.00 O ATOM 0 H GLU A 8 -6.897 5.884 -1.078 1.00 0.00 H new ATOM 0 HA GLU A 8 -7.342 8.732 -0.881 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -9.502 8.165 -1.906 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -8.167 7.435 -2.776 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -8.674 5.260 -1.524 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -10.126 6.030 -0.917 1.00 0.00 H new ATOM 147 N VAL A 9 -8.636 6.822 1.464 1.00 0.00 N ATOM 148 CA VAL A 9 -9.197 6.927 2.830 1.00 0.00 C ATOM 149 C VAL A 9 -8.212 7.708 3.737 1.00 0.00 C ATOM 150 O VAL A 9 -8.615 8.564 4.497 1.00 0.00 O ATOM 151 CB VAL A 9 -9.610 5.546 3.485 1.00 0.00 C ATOM 152 CG1 VAL A 9 -10.660 4.799 2.622 1.00 0.00 C ATOM 153 CG2 VAL A 9 -8.391 4.652 3.813 1.00 0.00 C ATOM 0 H VAL A 9 -8.358 5.880 1.189 1.00 0.00 H new ATOM 0 HA VAL A 9 -10.135 7.474 2.735 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.079 5.782 4.440 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.920 3.855 3.102 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.554 5.415 2.523 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.245 4.601 1.634 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.734 3.719 4.260 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -7.842 4.435 2.897 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.737 5.171 4.514 1.00 0.00 H new ATOM 163 N ILE A 10 -6.900 7.456 3.600 1.00 0.00 N ATOM 164 CA ILE A 10 -5.854 8.219 4.332 1.00 0.00 C ATOM 165 C ILE A 10 -5.692 9.668 3.762 1.00 0.00 C ATOM 166 O ILE A 10 -4.991 10.506 4.340 1.00 0.00 O ATOM 167 CB ILE A 10 -4.504 7.379 4.362 1.00 0.00 C ATOM 168 CG1 ILE A 10 -4.729 6.061 5.177 1.00 0.00 C ATOM 169 CG2 ILE A 10 -3.276 8.142 4.916 1.00 0.00 C ATOM 170 CD1 ILE A 10 -5.167 6.266 6.625 1.00 0.00 C ATOM 0 H ILE A 10 -6.529 6.729 2.989 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.162 8.362 5.368 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.263 7.162 3.321 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.482 5.460 4.667 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.804 5.485 5.171 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.403 7.489 4.898 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.085 9.021 4.300 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.474 8.454 5.941 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.297 5.297 7.106 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.406 6.837 7.158 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.111 6.811 6.646 1.00 0.00 H new ATOM 182 N GLU A 11 -6.390 9.986 2.652 1.00 0.00 N ATOM 183 CA GLU A 11 -6.498 11.383 2.164 1.00 0.00 C ATOM 184 C GLU A 11 -7.493 12.200 3.029 1.00 0.00 C ATOM 185 O GLU A 11 -7.102 13.181 3.669 1.00 0.00 O ATOM 186 CB GLU A 11 -6.923 11.433 0.664 1.00 0.00 C ATOM 187 CG GLU A 11 -5.825 11.033 -0.340 1.00 0.00 C ATOM 188 CD GLU A 11 -4.659 12.031 -0.362 1.00 0.00 C ATOM 189 OE1 GLU A 11 -4.834 13.142 -0.908 1.00 0.00 O ATOM 190 OE2 GLU A 11 -3.577 11.730 0.188 1.00 0.00 O ATOM 0 H GLU A 11 -6.885 9.303 2.078 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.509 11.833 2.252 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -7.780 10.774 0.523 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -7.256 12.444 0.430 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -5.447 10.043 -0.085 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -6.258 10.962 -1.338 1.00 0.00 H new ATOM 197 N LEU A 12 -8.776 11.777 3.077 1.00 0.00 N ATOM 198 CA LEU A 12 -9.869 12.595 3.723 1.00 0.00 C ATOM 199 C LEU A 12 -10.311 12.080 5.120 1.00 0.00 C ATOM 200 O LEU A 12 -10.943 12.813 5.894 1.00 0.00 O ATOM 201 CB LEU A 12 -11.118 12.791 2.770 1.00 0.00 C ATOM 202 CG LEU A 12 -11.557 11.628 1.812 1.00 0.00 C ATOM 203 CD1 LEU A 12 -10.685 11.579 0.542 1.00 0.00 C ATOM 204 CD2 LEU A 12 -11.597 10.262 2.525 1.00 0.00 C ATOM 0 H LEU A 12 -9.094 10.890 2.687 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.414 13.571 3.892 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -11.973 13.034 3.401 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.920 13.666 2.150 1.00 0.00 H new ATOM 0 HG LEU A 12 -12.578 11.849 1.502 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -11.019 10.761 -0.097 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -10.775 12.522 0.002 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -9.644 11.419 0.822 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -11.906 9.492 1.819 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.606 10.024 2.911 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -12.307 10.303 3.351 1.00 0.00 H new ATOM 216 N LEU A 13 -9.985 10.829 5.418 1.00 0.00 N ATOM 217 CA LEU A 13 -10.385 10.131 6.667 1.00 0.00 C ATOM 218 C LEU A 13 -9.185 9.990 7.625 1.00 0.00 C ATOM 219 O LEU A 13 -9.353 9.497 8.737 1.00 0.00 O ATOM 220 CB LEU A 13 -11.053 8.760 6.264 1.00 0.00 C ATOM 221 CG LEU A 13 -11.034 7.539 7.261 1.00 0.00 C ATOM 222 CD1 LEU A 13 -12.293 6.652 7.098 1.00 0.00 C ATOM 223 CD2 LEU A 13 -9.756 6.676 7.069 1.00 0.00 C ATOM 0 H LEU A 13 -9.424 10.246 4.796 1.00 0.00 H new ATOM 0 HA LEU A 13 -11.120 10.709 7.227 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -12.097 8.967 6.029 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.578 8.429 5.341 1.00 0.00 H new ATOM 0 HG LEU A 13 -11.031 7.953 8.269 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -12.246 5.820 7.801 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -13.185 7.246 7.298 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -12.336 6.265 6.080 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.772 5.842 7.770 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.726 6.292 6.049 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.873 7.288 7.252 1.00 0.00 H new ATOM 235 N GLN A 14 -7.989 10.497 7.205 1.00 0.00 N ATOM 236 CA GLN A 14 -6.726 10.381 7.987 1.00 0.00 C ATOM 237 C GLN A 14 -6.957 10.717 9.498 1.00 0.00 C ATOM 238 O GLN A 14 -6.740 9.832 10.325 1.00 0.00 O ATOM 239 CB GLN A 14 -5.580 11.281 7.386 1.00 0.00 C ATOM 240 CG GLN A 14 -4.140 10.704 7.446 1.00 0.00 C ATOM 241 CD GLN A 14 -3.696 10.134 8.803 1.00 0.00 C ATOM 242 OE1 GLN A 14 -3.882 8.833 9.003 1.00 0.00 O flip ATOM 243 NE2 GLN A 14 -3.181 10.852 9.652 1.00 0.00 N flip ATOM 0 H GLN A 14 -7.876 10.994 6.321 1.00 0.00 H new ATOM 0 HA GLN A 14 -6.403 9.342 7.916 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -5.821 11.488 6.343 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -5.586 12.236 7.911 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.055 9.916 6.698 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.443 11.491 7.160 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.052 11.847 9.468 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -2.881 10.455 10.542 1.00 0.00 H new ATOM 252 N PRO A 15 -7.480 11.952 9.877 1.00 0.00 N ATOM 253 CA PRO A 15 -7.668 12.316 11.305 1.00 0.00 C ATOM 254 C PRO A 15 -8.766 11.465 11.975 1.00 0.00 C ATOM 255 O PRO A 15 -8.621 11.081 13.136 1.00 0.00 O ATOM 256 CB PRO A 15 -8.055 13.814 11.253 1.00 0.00 C ATOM 257 CG PRO A 15 -8.706 13.983 9.917 1.00 0.00 C ATOM 258 CD PRO A 15 -7.945 13.067 8.980 1.00 0.00 C ATOM 0 HA PRO A 15 -6.776 12.133 11.904 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -8.735 14.077 12.063 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.179 14.455 11.352 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -9.762 13.714 9.958 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -8.653 15.019 9.582 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -8.582 12.696 8.177 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -7.106 13.581 8.511 1.00 0.00 H new ATOM 266 N ALA A 16 -9.832 11.146 11.208 1.00 0.00 N ATOM 267 CA ALA A 16 -10.989 10.378 11.698 1.00 0.00 C ATOM 268 C ALA A 16 -10.552 8.988 12.200 1.00 0.00 C ATOM 269 O ALA A 16 -10.906 8.575 13.308 1.00 0.00 O ATOM 270 CB ALA A 16 -12.052 10.255 10.590 1.00 0.00 C ATOM 0 H ALA A 16 -9.910 11.417 10.228 1.00 0.00 H new ATOM 0 HA ALA A 16 -11.429 10.912 12.540 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -12.903 9.685 10.964 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -12.384 11.250 10.292 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -11.622 9.743 9.729 1.00 0.00 H new ATOM 276 N TRP A 17 -9.771 8.280 11.371 1.00 0.00 N ATOM 277 CA TRP A 17 -9.225 6.954 11.717 1.00 0.00 C ATOM 278 C TRP A 17 -8.044 7.078 12.716 1.00 0.00 C ATOM 279 O TRP A 17 -7.672 6.105 13.358 1.00 0.00 O ATOM 280 CB TRP A 17 -8.802 6.221 10.417 1.00 0.00 C ATOM 281 CG TRP A 17 -8.716 4.711 10.499 1.00 0.00 C ATOM 282 CD1 TRP A 17 -9.235 3.890 11.461 1.00 0.00 C ATOM 283 CD2 TRP A 17 -8.105 3.848 9.533 1.00 0.00 C ATOM 284 NE1 TRP A 17 -8.944 2.584 11.170 1.00 0.00 N ATOM 285 CE2 TRP A 17 -8.259 2.530 9.987 1.00 0.00 C ATOM 286 CE3 TRP A 17 -7.439 4.072 8.327 1.00 0.00 C ATOM 287 CZ2 TRP A 17 -7.764 1.435 9.283 1.00 0.00 C ATOM 288 CZ3 TRP A 17 -6.947 2.993 7.622 1.00 0.00 C ATOM 289 CH2 TRP A 17 -7.115 1.682 8.100 1.00 0.00 C ATOM 0 H TRP A 17 -9.499 8.607 10.444 1.00 0.00 H new ATOM 0 HA TRP A 17 -9.996 6.366 12.215 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -9.510 6.482 9.631 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -7.829 6.603 10.109 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -9.793 4.223 12.324 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -9.198 1.780 11.744 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -7.311 5.076 7.951 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -7.887 0.428 9.655 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -6.426 3.158 6.691 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -6.726 0.854 7.526 1.00 0.00 H new ATOM 300 N GLN A 18 -7.458 8.285 12.838 1.00 0.00 N ATOM 301 CA GLN A 18 -6.439 8.578 13.892 1.00 0.00 C ATOM 302 C GLN A 18 -7.081 8.824 15.265 1.00 0.00 C ATOM 303 O GLN A 18 -6.370 8.884 16.275 1.00 0.00 O ATOM 304 CB GLN A 18 -5.518 9.781 13.516 1.00 0.00 C ATOM 305 CG GLN A 18 -4.496 9.492 12.401 1.00 0.00 C ATOM 306 CD GLN A 18 -3.588 8.302 12.703 1.00 0.00 C ATOM 307 OE1 GLN A 18 -2.534 8.453 13.320 1.00 0.00 O ATOM 308 NE2 GLN A 18 -3.988 7.107 12.274 1.00 0.00 N ATOM 0 H GLN A 18 -7.664 9.076 12.228 1.00 0.00 H new ATOM 0 HA GLN A 18 -5.819 7.684 13.955 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -6.145 10.617 13.206 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -4.980 10.100 14.408 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.030 9.305 11.469 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -3.881 10.378 12.244 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -4.867 7.016 11.765 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -3.415 6.282 12.454 1.00 0.00 H new ATOM 317 N LYS A 19 -8.414 8.990 15.302 1.00 0.00 N ATOM 318 CA LYS A 19 -9.153 9.078 16.578 1.00 0.00 C ATOM 319 C LYS A 19 -9.171 7.702 17.268 1.00 0.00 C ATOM 320 O LYS A 19 -9.003 7.611 18.489 1.00 0.00 O ATOM 321 CB LYS A 19 -10.590 9.620 16.367 1.00 0.00 C ATOM 322 CG LYS A 19 -10.663 10.960 15.599 1.00 0.00 C ATOM 323 CD LYS A 19 -9.683 12.031 16.139 1.00 0.00 C ATOM 324 CE LYS A 19 -9.745 13.341 15.342 1.00 0.00 C ATOM 325 NZ LYS A 19 -11.107 13.927 15.330 1.00 0.00 N ATOM 0 H LYS A 19 -9.000 9.066 14.471 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.638 9.787 17.226 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -11.171 8.873 15.825 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -11.063 9.747 17.341 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.448 10.779 14.546 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.680 11.348 15.655 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.913 12.235 17.185 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.667 11.638 16.107 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.047 14.059 15.772 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.422 13.156 14.317 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.071 14.880 14.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.739 13.326 14.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -11.468 13.987 16.304 1.00 0.00 H new ATOM 339 N GLU A 20 -9.353 6.634 16.464 1.00 0.00 N ATOM 340 CA GLU A 20 -9.206 5.247 16.930 1.00 0.00 C ATOM 341 C GLU A 20 -8.915 4.318 15.726 1.00 0.00 C ATOM 342 O GLU A 20 -9.845 3.891 15.027 1.00 0.00 O ATOM 343 CB GLU A 20 -10.443 4.765 17.749 1.00 0.00 C ATOM 344 CG GLU A 20 -10.283 3.347 18.345 1.00 0.00 C ATOM 345 CD GLU A 20 -11.313 3.023 19.442 1.00 0.00 C ATOM 346 OE1 GLU A 20 -11.099 3.435 20.601 1.00 0.00 O ATOM 347 OE2 GLU A 20 -12.325 2.362 19.160 1.00 0.00 O ATOM 0 H GLU A 20 -9.605 6.712 15.479 1.00 0.00 H new ATOM 0 HA GLU A 20 -8.359 5.206 17.614 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -10.628 5.471 18.559 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -11.322 4.781 17.105 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -10.373 2.613 17.545 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -9.280 3.246 18.759 1.00 0.00 H new ATOM 354 N PRO A 21 -7.594 4.018 15.448 1.00 0.00 N ATOM 355 CA PRO A 21 -7.187 3.042 14.404 1.00 0.00 C ATOM 356 C PRO A 21 -7.295 1.573 14.869 1.00 0.00 C ATOM 357 O PRO A 21 -6.860 0.662 14.150 1.00 0.00 O ATOM 358 CB PRO A 21 -5.721 3.451 14.112 1.00 0.00 C ATOM 359 CG PRO A 21 -5.217 3.975 15.420 1.00 0.00 C ATOM 360 CD PRO A 21 -6.400 4.660 16.080 1.00 0.00 C ATOM 0 HA PRO A 21 -7.834 3.075 13.528 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.131 2.601 13.770 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -5.668 4.210 13.332 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -4.837 3.166 16.044 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -4.395 4.675 15.269 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -6.394 4.513 17.160 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -6.386 5.736 15.904 1.00 0.00 H new ATOM 368 N ASP A 22 -7.863 1.355 16.078 1.00 0.00 N ATOM 369 CA ASP A 22 -8.173 0.001 16.579 1.00 0.00 C ATOM 370 C ASP A 22 -9.277 -0.633 15.722 1.00 0.00 C ATOM 371 O ASP A 22 -9.278 -1.848 15.498 1.00 0.00 O ATOM 372 CB ASP A 22 -8.599 0.025 18.067 1.00 0.00 C ATOM 373 CG ASP A 22 -8.881 -1.391 18.615 1.00 0.00 C ATOM 374 OD1 ASP A 22 -7.916 -2.157 18.822 1.00 0.00 O ATOM 375 OD2 ASP A 22 -10.057 -1.758 18.813 1.00 0.00 O ATOM 0 H ASP A 22 -8.115 2.103 16.724 1.00 0.00 H new ATOM 0 HA ASP A 22 -7.266 -0.599 16.506 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -7.814 0.493 18.661 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -9.492 0.640 18.178 1.00 0.00 H new ATOM 380 N PHE A 23 -10.226 0.208 15.259 1.00 0.00 N ATOM 381 CA PHE A 23 -11.196 -0.184 14.231 1.00 0.00 C ATOM 382 C PHE A 23 -10.445 -0.617 12.962 1.00 0.00 C ATOM 383 O PHE A 23 -9.511 0.068 12.537 1.00 0.00 O ATOM 384 CB PHE A 23 -12.143 0.990 13.881 1.00 0.00 C ATOM 385 CG PHE A 23 -13.135 1.392 14.970 1.00 0.00 C ATOM 386 CD1 PHE A 23 -14.140 0.514 15.372 1.00 0.00 C ATOM 387 CD2 PHE A 23 -13.094 2.658 15.561 1.00 0.00 C ATOM 388 CE1 PHE A 23 -15.061 0.881 16.335 1.00 0.00 C ATOM 389 CE2 PHE A 23 -14.016 3.022 16.524 1.00 0.00 C ATOM 390 CZ PHE A 23 -14.999 2.134 16.909 1.00 0.00 C ATOM 0 H PHE A 23 -10.336 1.167 15.588 1.00 0.00 H new ATOM 0 HA PHE A 23 -11.793 -1.009 14.620 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -11.535 1.860 13.631 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -12.704 0.724 12.985 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -14.200 -0.467 14.925 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -12.331 3.361 15.261 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -15.830 0.186 16.638 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -13.967 4.002 16.975 1.00 0.00 H new ATOM 0 HZ PHE A 23 -15.720 2.420 17.660 1.00 0.00 H new ATOM 400 N ASN A 24 -10.832 -1.763 12.389 1.00 0.00 N ATOM 401 CA ASN A 24 -10.250 -2.255 11.123 1.00 0.00 C ATOM 402 C ASN A 24 -10.713 -1.375 9.939 1.00 0.00 C ATOM 403 O ASN A 24 -11.523 -0.460 10.132 1.00 0.00 O ATOM 404 CB ASN A 24 -10.630 -3.746 10.897 1.00 0.00 C ATOM 405 CG ASN A 24 -10.173 -4.675 12.033 1.00 0.00 C ATOM 406 OD1 ASN A 24 -9.192 -4.406 12.726 1.00 0.00 O ATOM 407 ND2 ASN A 24 -10.866 -5.790 12.212 1.00 0.00 N ATOM 0 H ASN A 24 -11.549 -2.374 12.780 1.00 0.00 H new ATOM 0 HA ASN A 24 -9.164 -2.189 11.186 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -11.712 -3.824 10.787 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.189 -4.087 9.960 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -10.590 -6.451 12.939 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.675 -5.988 11.623 1.00 0.00 H new ATOM 414 N LEU A 25 -10.205 -1.661 8.720 1.00 0.00 N ATOM 415 CA LEU A 25 -10.521 -0.864 7.512 1.00 0.00 C ATOM 416 C LEU A 25 -12.052 -0.853 7.274 1.00 0.00 C ATOM 417 O LEU A 25 -12.675 0.201 7.309 1.00 0.00 O ATOM 418 CB LEU A 25 -9.714 -1.412 6.289 1.00 0.00 C ATOM 419 CG LEU A 25 -9.636 -0.535 4.976 1.00 0.00 C ATOM 420 CD1 LEU A 25 -10.885 -0.662 4.089 1.00 0.00 C ATOM 421 CD2 LEU A 25 -9.329 0.947 5.292 1.00 0.00 C ATOM 0 H LEU A 25 -9.572 -2.441 8.545 1.00 0.00 H new ATOM 0 HA LEU A 25 -10.216 0.173 7.653 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -8.693 -1.598 6.623 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -10.141 -2.377 6.017 1.00 0.00 H new ATOM 0 HG LEU A 25 -8.803 -0.938 4.401 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.768 -0.036 3.205 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.011 -1.701 3.784 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.763 -0.339 4.649 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -9.284 1.515 4.363 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -10.115 1.354 5.928 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -8.371 1.018 5.808 1.00 0.00 H new ATOM 433 N LEU A 26 -12.653 -2.040 7.126 1.00 0.00 N ATOM 434 CA LEU A 26 -14.117 -2.181 6.929 1.00 0.00 C ATOM 435 C LEU A 26 -14.919 -1.830 8.208 1.00 0.00 C ATOM 436 O LEU A 26 -16.082 -1.421 8.107 1.00 0.00 O ATOM 437 CB LEU A 26 -14.483 -3.617 6.419 1.00 0.00 C ATOM 438 CG LEU A 26 -14.458 -3.845 4.873 1.00 0.00 C ATOM 439 CD1 LEU A 26 -15.458 -2.914 4.155 1.00 0.00 C ATOM 440 CD2 LEU A 26 -13.038 -3.707 4.296 1.00 0.00 C ATOM 0 H LEU A 26 -12.151 -2.928 7.138 1.00 0.00 H new ATOM 0 HA LEU A 26 -14.402 -1.460 6.163 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -13.794 -4.326 6.878 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -15.481 -3.862 6.782 1.00 0.00 H new ATOM 0 HG LEU A 26 -14.775 -4.872 4.691 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -15.418 -3.096 3.081 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -16.466 -3.113 4.519 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -15.197 -1.875 4.357 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -13.065 -3.873 3.219 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -12.658 -2.706 4.499 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -12.383 -4.445 4.760 1.00 0.00 H new ATOM 452 N GLN A 27 -14.301 -1.979 9.398 1.00 0.00 N ATOM 453 CA GLN A 27 -14.989 -1.729 10.686 1.00 0.00 C ATOM 454 C GLN A 27 -15.250 -0.232 10.908 1.00 0.00 C ATOM 455 O GLN A 27 -16.387 0.156 11.176 1.00 0.00 O ATOM 456 CB GLN A 27 -14.200 -2.332 11.879 1.00 0.00 C ATOM 457 CG GLN A 27 -14.239 -3.870 11.945 1.00 0.00 C ATOM 458 CD GLN A 27 -15.655 -4.444 12.118 1.00 0.00 C ATOM 459 OE1 GLN A 27 -16.532 -3.824 12.724 1.00 0.00 O ATOM 460 NE2 GLN A 27 -15.883 -5.639 11.593 1.00 0.00 N ATOM 0 H GLN A 27 -13.328 -2.271 9.496 1.00 0.00 H new ATOM 0 HA GLN A 27 -15.955 -2.231 10.633 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -13.161 -2.008 11.815 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -14.603 -1.929 12.808 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -13.801 -4.275 11.033 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -13.616 -4.205 12.774 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -15.138 -6.129 11.097 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -16.803 -6.069 11.685 1.00 0.00 H new ATOM 469 N PHE A 28 -14.208 0.604 10.771 1.00 0.00 N ATOM 470 CA PHE A 28 -14.345 2.068 10.933 1.00 0.00 C ATOM 471 C PHE A 28 -15.292 2.636 9.862 1.00 0.00 C ATOM 472 O PHE A 28 -16.064 3.573 10.109 1.00 0.00 O ATOM 473 CB PHE A 28 -12.964 2.770 10.846 1.00 0.00 C ATOM 474 CG PHE A 28 -13.030 4.249 11.232 1.00 0.00 C ATOM 475 CD1 PHE A 28 -13.068 4.629 12.570 1.00 0.00 C ATOM 476 CD2 PHE A 28 -13.113 5.250 10.265 1.00 0.00 C ATOM 477 CE1 PHE A 28 -13.188 5.955 12.930 1.00 0.00 C ATOM 478 CE2 PHE A 28 -13.224 6.577 10.628 1.00 0.00 C ATOM 479 CZ PHE A 28 -13.267 6.927 11.959 1.00 0.00 C ATOM 0 H PHE A 28 -13.261 0.296 10.549 1.00 0.00 H new ATOM 0 HA PHE A 28 -14.765 2.260 11.920 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -12.259 2.259 11.501 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -12.578 2.680 9.830 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -13.002 3.873 13.339 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -13.090 4.984 9.219 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -13.220 6.230 13.974 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -13.277 7.342 9.867 1.00 0.00 H new ATOM 0 HZ PHE A 28 -13.363 7.965 12.241 1.00 0.00 H new ATOM 489 N LEU A 29 -15.211 2.032 8.678 1.00 0.00 N ATOM 490 CA LEU A 29 -16.006 2.412 7.511 1.00 0.00 C ATOM 491 C LEU A 29 -17.505 2.132 7.728 1.00 0.00 C ATOM 492 O LEU A 29 -18.337 2.972 7.384 1.00 0.00 O ATOM 493 CB LEU A 29 -15.450 1.694 6.249 1.00 0.00 C ATOM 494 CG LEU A 29 -14.360 2.474 5.444 1.00 0.00 C ATOM 495 CD1 LEU A 29 -13.239 3.057 6.333 1.00 0.00 C ATOM 496 CD2 LEU A 29 -13.801 1.592 4.307 1.00 0.00 C ATOM 0 H LEU A 29 -14.580 1.251 8.499 1.00 0.00 H new ATOM 0 HA LEU A 29 -15.920 3.488 7.359 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -15.031 0.735 6.555 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -16.283 1.479 5.580 1.00 0.00 H new ATOM 0 HG LEU A 29 -14.849 3.342 5.001 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -12.518 3.585 5.709 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -13.671 3.750 7.055 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -12.737 2.248 6.863 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -13.043 2.148 3.755 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -13.355 0.692 4.730 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -14.610 1.313 3.632 1.00 0.00 H new ATOM 508 N GLN A 30 -17.845 0.963 8.317 1.00 0.00 N ATOM 509 CA GLN A 30 -19.246 0.597 8.593 1.00 0.00 C ATOM 510 C GLN A 30 -19.808 1.450 9.739 1.00 0.00 C ATOM 511 O GLN A 30 -21.003 1.721 9.774 1.00 0.00 O ATOM 512 CB GLN A 30 -19.384 -0.928 8.890 1.00 0.00 C ATOM 513 CG GLN A 30 -18.968 -1.434 10.301 1.00 0.00 C ATOM 514 CD GLN A 30 -20.141 -1.617 11.277 1.00 0.00 C ATOM 515 OE1 GLN A 30 -20.436 -0.614 12.095 1.00 0.00 O flip ATOM 516 NE2 GLN A 30 -20.769 -2.670 11.308 1.00 0.00 N flip ATOM 0 H GLN A 30 -17.166 0.260 8.609 1.00 0.00 H new ATOM 0 HA GLN A 30 -19.836 0.804 7.700 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -20.425 -1.208 8.728 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -18.790 -1.468 8.152 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -18.447 -2.386 10.194 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -18.258 -0.729 10.733 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -20.526 -3.428 10.670 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -21.535 -2.788 11.971 1.00 0.00 H new ATOM 525 N LYS A 31 -18.924 1.865 10.676 1.00 0.00 N ATOM 526 CA LYS A 31 -19.300 2.760 11.788 1.00 0.00 C ATOM 527 C LYS A 31 -19.879 4.067 11.224 1.00 0.00 C ATOM 528 O LYS A 31 -21.052 4.385 11.451 1.00 0.00 O ATOM 529 CB LYS A 31 -18.068 3.047 12.699 1.00 0.00 C ATOM 530 CG LYS A 31 -17.575 1.826 13.515 1.00 0.00 C ATOM 531 CD LYS A 31 -18.527 1.431 14.668 1.00 0.00 C ATOM 532 CE LYS A 31 -18.581 2.509 15.762 1.00 0.00 C ATOM 533 NZ LYS A 31 -19.503 2.156 16.868 1.00 0.00 N ATOM 0 H LYS A 31 -17.942 1.591 10.681 1.00 0.00 H new ATOM 0 HA LYS A 31 -20.061 2.273 12.398 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -17.248 3.408 12.077 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -18.322 3.851 13.390 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -17.456 0.975 12.845 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -16.590 2.048 13.927 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -19.529 1.266 14.271 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -18.197 0.488 15.104 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -17.580 2.663 16.164 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -18.896 3.454 15.320 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -19.501 2.916 17.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -20.465 2.035 16.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -19.190 1.269 17.311 1.00 0.00 H new ATOM 547 N LEU A 32 -19.070 4.752 10.402 1.00 0.00 N ATOM 548 CA LEU A 32 -19.431 6.058 9.831 1.00 0.00 C ATOM 549 C LEU A 32 -20.552 5.914 8.778 1.00 0.00 C ATOM 550 O LEU A 32 -21.378 6.818 8.633 1.00 0.00 O ATOM 551 CB LEU A 32 -18.156 6.755 9.250 1.00 0.00 C ATOM 552 CG LEU A 32 -17.560 6.192 7.904 1.00 0.00 C ATOM 553 CD1 LEU A 32 -18.181 6.876 6.656 1.00 0.00 C ATOM 554 CD2 LEU A 32 -16.015 6.285 7.887 1.00 0.00 C ATOM 0 H LEU A 32 -18.150 4.418 10.115 1.00 0.00 H new ATOM 0 HA LEU A 32 -19.829 6.695 10.621 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -18.390 7.809 9.098 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -17.374 6.709 10.008 1.00 0.00 H new ATOM 0 HG LEU A 32 -17.831 5.137 7.856 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -17.739 6.455 5.753 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -19.258 6.707 6.646 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -17.983 7.947 6.692 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -15.637 5.888 6.945 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -15.712 7.327 7.990 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -15.606 5.705 8.715 1.00 0.00 H new ATOM 566 N ALA A 33 -20.561 4.770 8.051 1.00 0.00 N ATOM 567 CA ALA A 33 -21.531 4.502 6.965 1.00 0.00 C ATOM 568 C ALA A 33 -22.953 4.375 7.518 1.00 0.00 C ATOM 569 O ALA A 33 -23.881 5.030 7.033 1.00 0.00 O ATOM 570 CB ALA A 33 -21.150 3.232 6.186 1.00 0.00 C ATOM 0 H ALA A 33 -19.897 4.010 8.202 1.00 0.00 H new ATOM 0 HA ALA A 33 -21.501 5.349 6.280 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -21.879 3.058 5.394 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -20.160 3.358 5.747 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -21.140 2.378 6.864 1.00 0.00 H new ATOM 576 N LYS A 34 -23.113 3.527 8.544 1.00 0.00 N ATOM 577 CA LYS A 34 -24.413 3.313 9.209 1.00 0.00 C ATOM 578 C LYS A 34 -24.883 4.595 9.951 1.00 0.00 C ATOM 579 O LYS A 34 -26.089 4.799 10.127 1.00 0.00 O ATOM 580 CB LYS A 34 -24.337 2.085 10.152 1.00 0.00 C ATOM 581 CG LYS A 34 -23.934 0.766 9.438 1.00 0.00 C ATOM 582 CD LYS A 34 -23.891 -0.458 10.388 1.00 0.00 C ATOM 583 CE LYS A 34 -25.285 -0.874 10.891 1.00 0.00 C ATOM 584 NZ LYS A 34 -25.229 -1.954 11.910 1.00 0.00 N ATOM 0 H LYS A 34 -22.353 2.972 8.937 1.00 0.00 H new ATOM 0 HA LYS A 34 -25.164 3.100 8.448 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -23.618 2.292 10.944 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -25.307 1.946 10.630 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -24.640 0.567 8.632 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -22.954 0.895 8.978 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -23.432 -1.299 9.869 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -23.256 -0.226 11.243 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -25.787 -0.005 11.316 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -25.887 -1.208 10.046 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -26.194 -2.195 12.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -24.775 -2.795 11.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -24.679 -1.629 12.731 1.00 0.00 H new ATOM 598 N GLU A 35 -23.926 5.463 10.367 1.00 0.00 N ATOM 599 CA GLU A 35 -24.242 6.813 10.905 1.00 0.00 C ATOM 600 C GLU A 35 -24.706 7.773 9.780 1.00 0.00 C ATOM 601 O GLU A 35 -25.541 8.656 10.008 1.00 0.00 O ATOM 602 CB GLU A 35 -23.019 7.420 11.649 1.00 0.00 C ATOM 603 CG GLU A 35 -22.583 6.647 12.907 1.00 0.00 C ATOM 604 CD GLU A 35 -23.688 6.511 13.974 1.00 0.00 C ATOM 605 OE1 GLU A 35 -23.857 7.444 14.789 1.00 0.00 O ATOM 606 OE2 GLU A 35 -24.382 5.468 14.010 1.00 0.00 O ATOM 0 H GLU A 35 -22.928 5.253 10.340 1.00 0.00 H new ATOM 0 HA GLU A 35 -25.059 6.694 11.616 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -22.177 7.467 10.958 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -23.256 8.445 11.933 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -22.252 5.651 12.612 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -21.724 7.150 13.351 1.00 0.00 H new ATOM 613 N SER A 36 -24.148 7.587 8.568 1.00 0.00 N ATOM 614 CA SER A 36 -24.521 8.377 7.373 1.00 0.00 C ATOM 615 C SER A 36 -25.911 7.962 6.842 1.00 0.00 C ATOM 616 O SER A 36 -26.565 8.729 6.124 1.00 0.00 O ATOM 617 CB SER A 36 -23.457 8.209 6.263 1.00 0.00 C ATOM 618 OG SER A 36 -22.180 8.673 6.678 1.00 0.00 O ATOM 0 H SER A 36 -23.428 6.888 8.388 1.00 0.00 H new ATOM 0 HA SER A 36 -24.567 9.426 7.666 1.00 0.00 H new ATOM 0 HB2 SER A 36 -23.388 7.158 5.983 1.00 0.00 H new ATOM 0 HB3 SER A 36 -23.771 8.756 5.374 1.00 0.00 H new ATOM 0 HG SER A 36 -21.824 8.076 7.369 1.00 0.00 H new ATOM 624 N GLY A 37 -26.347 6.744 7.206 1.00 0.00 N ATOM 625 CA GLY A 37 -27.655 6.218 6.802 1.00 0.00 C ATOM 626 C GLY A 37 -27.578 5.195 5.671 1.00 0.00 C ATOM 627 O GLY A 37 -28.606 4.870 5.064 1.00 0.00 O ATOM 0 H GLY A 37 -25.804 6.103 7.785 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -28.135 5.757 7.666 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -28.290 7.047 6.489 1.00 0.00 H new ATOM 631 N PHE A 38 -26.355 4.701 5.383 1.00 0.00 N ATOM 632 CA PHE A 38 -26.106 3.647 4.382 1.00 0.00 C ATOM 633 C PHE A 38 -26.869 2.366 4.789 1.00 0.00 C ATOM 634 O PHE A 38 -26.536 1.742 5.802 1.00 0.00 O ATOM 635 CB PHE A 38 -24.574 3.394 4.287 1.00 0.00 C ATOM 636 CG PHE A 38 -24.137 2.315 3.294 1.00 0.00 C ATOM 637 CD1 PHE A 38 -24.353 2.475 1.926 1.00 0.00 C ATOM 638 CD2 PHE A 38 -23.501 1.148 3.723 1.00 0.00 C ATOM 639 CE1 PHE A 38 -23.955 1.508 1.020 1.00 0.00 C ATOM 640 CE2 PHE A 38 -23.102 0.184 2.813 1.00 0.00 C ATOM 641 CZ PHE A 38 -23.329 0.363 1.462 1.00 0.00 C ATOM 0 H PHE A 38 -25.506 5.027 5.845 1.00 0.00 H new ATOM 0 HA PHE A 38 -26.465 3.955 3.400 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -24.087 4.330 4.015 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -24.208 3.120 5.277 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -24.840 3.370 1.567 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -23.318 0.996 4.777 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -24.135 1.651 -0.035 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -22.611 -0.713 3.161 1.00 0.00 H new ATOM 0 HZ PHE A 38 -23.017 -0.392 0.755 1.00 0.00 H new ATOM 651 N ASP A 39 -27.926 2.031 4.020 1.00 0.00 N ATOM 652 CA ASP A 39 -28.821 0.885 4.310 1.00 0.00 C ATOM 653 C ASP A 39 -28.340 -0.406 3.617 1.00 0.00 C ATOM 654 O ASP A 39 -28.916 -1.479 3.834 1.00 0.00 O ATOM 655 CB ASP A 39 -30.284 1.219 3.902 1.00 0.00 C ATOM 656 CG ASP A 39 -30.472 1.455 2.393 1.00 0.00 C ATOM 657 OD1 ASP A 39 -30.192 2.579 1.921 1.00 0.00 O ATOM 658 OD2 ASP A 39 -30.891 0.524 1.673 1.00 0.00 O ATOM 0 H ASP A 39 -28.185 2.546 3.179 1.00 0.00 H new ATOM 0 HA ASP A 39 -28.791 0.707 5.385 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -30.934 0.402 4.216 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -30.607 2.109 4.442 1.00 0.00 H new ATOM 663 N GLY A 40 -27.297 -0.295 2.769 1.00 0.00 N ATOM 664 CA GLY A 40 -26.603 -1.473 2.236 1.00 0.00 C ATOM 665 C GLY A 40 -25.648 -2.058 3.270 1.00 0.00 C ATOM 666 O GLY A 40 -25.450 -1.464 4.337 1.00 0.00 O ATOM 0 H GLY A 40 -26.922 0.596 2.443 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -27.333 -2.227 1.942 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -26.049 -1.198 1.338 1.00 0.00 H new ATOM 670 N GLU A 41 -25.052 -3.221 2.973 1.00 0.00 N ATOM 671 CA GLU A 41 -24.079 -3.867 3.877 1.00 0.00 C ATOM 672 C GLU A 41 -22.657 -3.366 3.557 1.00 0.00 C ATOM 673 O GLU A 41 -22.383 -2.941 2.425 1.00 0.00 O ATOM 674 CB GLU A 41 -24.174 -5.404 3.759 1.00 0.00 C ATOM 675 CG GLU A 41 -23.634 -6.016 2.447 1.00 0.00 C ATOM 676 CD GLU A 41 -23.813 -7.537 2.417 1.00 0.00 C ATOM 677 OE1 GLU A 41 -23.027 -8.247 3.079 1.00 0.00 O ATOM 678 OE2 GLU A 41 -24.771 -8.023 1.785 1.00 0.00 O ATOM 0 H GLU A 41 -25.225 -3.739 2.111 1.00 0.00 H new ATOM 0 HA GLU A 41 -24.312 -3.599 4.908 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -23.631 -5.847 4.594 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -25.219 -5.693 3.869 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -24.152 -5.572 1.597 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -22.577 -5.771 2.339 1.00 0.00 H new ATOM 685 N LEU A 42 -21.759 -3.418 4.555 1.00 0.00 N ATOM 686 CA LEU A 42 -20.379 -2.896 4.423 1.00 0.00 C ATOM 687 C LEU A 42 -19.515 -3.742 3.465 1.00 0.00 C ATOM 688 O LEU A 42 -18.524 -3.244 2.917 1.00 0.00 O ATOM 689 CB LEU A 42 -19.673 -2.770 5.789 1.00 0.00 C ATOM 690 CG LEU A 42 -19.518 -4.091 6.632 1.00 0.00 C ATOM 691 CD1 LEU A 42 -18.170 -4.113 7.379 1.00 0.00 C ATOM 692 CD2 LEU A 42 -20.693 -4.271 7.622 1.00 0.00 C ATOM 0 H LEU A 42 -21.962 -3.819 5.471 1.00 0.00 H new ATOM 0 HA LEU A 42 -20.484 -1.900 3.993 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -18.679 -2.356 5.621 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -20.223 -2.046 6.390 1.00 0.00 H new ATOM 0 HG LEU A 42 -19.538 -4.929 5.935 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -18.088 -5.036 7.954 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -17.354 -4.060 6.658 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -18.114 -3.259 8.054 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -20.554 -5.192 8.188 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -20.723 -3.425 8.308 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -21.631 -4.323 7.068 1.00 0.00 H new ATOM 704 N ALA A 43 -19.903 -5.013 3.258 1.00 0.00 N ATOM 705 CA ALA A 43 -19.260 -5.894 2.254 1.00 0.00 C ATOM 706 C ALA A 43 -19.457 -5.334 0.828 1.00 0.00 C ATOM 707 O ALA A 43 -18.652 -5.581 -0.075 1.00 0.00 O ATOM 708 CB ALA A 43 -19.827 -7.320 2.360 1.00 0.00 C ATOM 0 H ALA A 43 -20.662 -5.459 3.773 1.00 0.00 H new ATOM 0 HA ALA A 43 -18.190 -5.928 2.458 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -19.348 -7.958 1.618 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -19.634 -7.715 3.357 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -20.902 -7.299 2.180 1.00 0.00 H new ATOM 714 N ASP A 44 -20.545 -4.568 0.658 1.00 0.00 N ATOM 715 CA ASP A 44 -20.903 -3.910 -0.609 1.00 0.00 C ATOM 716 C ASP A 44 -20.349 -2.460 -0.657 1.00 0.00 C ATOM 717 O ASP A 44 -20.154 -1.909 -1.750 1.00 0.00 O ATOM 718 CB ASP A 44 -22.450 -3.914 -0.763 1.00 0.00 C ATOM 719 CG ASP A 44 -22.941 -3.255 -2.069 1.00 0.00 C ATOM 720 OD1 ASP A 44 -22.763 -3.864 -3.147 1.00 0.00 O ATOM 721 OD2 ASP A 44 -23.488 -2.124 -2.032 1.00 0.00 O ATOM 0 H ASP A 44 -21.212 -4.385 1.408 1.00 0.00 H new ATOM 0 HA ASP A 44 -20.455 -4.459 -1.437 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -22.808 -4.943 -0.728 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -22.893 -3.393 0.086 1.00 0.00 H new ATOM 726 N LEU A 45 -20.070 -1.882 0.542 1.00 0.00 N ATOM 727 CA LEU A 45 -19.682 -0.457 0.725 1.00 0.00 C ATOM 728 C LEU A 45 -18.493 -0.053 -0.184 1.00 0.00 C ATOM 729 O LEU A 45 -17.365 -0.523 0.007 1.00 0.00 O ATOM 730 CB LEU A 45 -19.327 -0.208 2.217 1.00 0.00 C ATOM 731 CG LEU A 45 -19.014 1.259 2.640 1.00 0.00 C ATOM 732 CD1 LEU A 45 -20.202 2.218 2.397 1.00 0.00 C ATOM 733 CD2 LEU A 45 -18.539 1.313 4.108 1.00 0.00 C ATOM 0 H LEU A 45 -20.109 -2.400 1.420 1.00 0.00 H new ATOM 0 HA LEU A 45 -20.531 0.163 0.435 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -20.158 -0.565 2.826 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -18.462 -0.823 2.466 1.00 0.00 H new ATOM 0 HG LEU A 45 -18.204 1.609 2.000 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -19.927 3.225 2.710 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -20.454 2.224 1.337 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -21.064 1.882 2.973 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -18.326 2.346 4.384 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -19.320 0.918 4.758 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -17.636 0.714 4.220 1.00 0.00 H new ATOM 745 N THR A 46 -18.780 0.799 -1.185 1.00 0.00 N ATOM 746 CA THR A 46 -17.789 1.254 -2.175 1.00 0.00 C ATOM 747 C THR A 46 -17.038 2.499 -1.666 1.00 0.00 C ATOM 748 O THR A 46 -17.640 3.374 -1.030 1.00 0.00 O ATOM 749 CB THR A 46 -18.475 1.573 -3.549 1.00 0.00 C ATOM 750 OG1 THR A 46 -19.538 2.525 -3.360 1.00 0.00 O ATOM 751 CG2 THR A 46 -19.039 0.307 -4.220 1.00 0.00 C ATOM 0 H THR A 46 -19.710 1.192 -1.330 1.00 0.00 H new ATOM 0 HA THR A 46 -17.073 0.446 -2.321 1.00 0.00 H new ATOM 0 HB THR A 46 -17.710 1.990 -4.204 1.00 0.00 H new ATOM 0 HG1 THR A 46 -19.960 2.720 -4.223 1.00 0.00 H new ATOM 0 HG21 THR A 46 -19.505 0.575 -5.168 1.00 0.00 H new ATOM 0 HG22 THR A 46 -18.230 -0.401 -4.400 1.00 0.00 H new ATOM 0 HG23 THR A 46 -19.782 -0.151 -3.567 1.00 0.00 H new ATOM 759 N ASP A 47 -15.727 2.561 -1.973 1.00 0.00 N ATOM 760 CA ASP A 47 -14.815 3.665 -1.582 1.00 0.00 C ATOM 761 C ASP A 47 -15.370 5.055 -1.953 1.00 0.00 C ATOM 762 O ASP A 47 -15.162 6.020 -1.222 1.00 0.00 O ATOM 763 CB ASP A 47 -13.428 3.451 -2.242 1.00 0.00 C ATOM 764 CG ASP A 47 -13.518 3.319 -3.775 1.00 0.00 C ATOM 765 OD1 ASP A 47 -13.767 2.195 -4.264 1.00 0.00 O ATOM 766 OD2 ASP A 47 -13.394 4.334 -4.489 1.00 0.00 O ATOM 0 H ASP A 47 -15.259 1.832 -2.511 1.00 0.00 H new ATOM 0 HA ASP A 47 -14.722 3.642 -0.496 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -12.776 4.288 -1.990 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -12.968 2.553 -1.830 1.00 0.00 H new ATOM 771 N ASP A 48 -16.093 5.116 -3.085 1.00 0.00 N ATOM 772 CA ASP A 48 -16.768 6.337 -3.582 1.00 0.00 C ATOM 773 C ASP A 48 -17.629 7.012 -2.491 1.00 0.00 C ATOM 774 O ASP A 48 -17.574 8.241 -2.304 1.00 0.00 O ATOM 775 CB ASP A 48 -17.642 5.971 -4.806 1.00 0.00 C ATOM 776 CG ASP A 48 -18.434 7.164 -5.388 1.00 0.00 C ATOM 777 OD1 ASP A 48 -17.816 8.043 -6.027 1.00 0.00 O ATOM 778 OD2 ASP A 48 -19.677 7.213 -5.236 1.00 0.00 O ATOM 0 H ASP A 48 -16.229 4.308 -3.693 1.00 0.00 H new ATOM 0 HA ASP A 48 -16.001 7.056 -3.871 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -17.003 5.557 -5.586 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -18.343 5.187 -4.518 1.00 0.00 H new ATOM 783 N ILE A 49 -18.385 6.184 -1.761 1.00 0.00 N ATOM 784 CA ILE A 49 -19.266 6.633 -0.670 1.00 0.00 C ATOM 785 C ILE A 49 -18.450 7.241 0.491 1.00 0.00 C ATOM 786 O ILE A 49 -18.746 8.357 0.952 1.00 0.00 O ATOM 787 CB ILE A 49 -20.146 5.431 -0.158 1.00 0.00 C ATOM 788 CG1 ILE A 49 -21.043 4.890 -1.323 1.00 0.00 C ATOM 789 CG2 ILE A 49 -20.987 5.820 1.084 1.00 0.00 C ATOM 790 CD1 ILE A 49 -21.884 3.669 -0.983 1.00 0.00 C ATOM 0 H ILE A 49 -18.405 5.175 -1.910 1.00 0.00 H new ATOM 0 HA ILE A 49 -19.922 7.412 -1.058 1.00 0.00 H new ATOM 0 HB ILE A 49 -19.479 4.630 0.162 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -21.708 5.690 -1.649 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -20.402 4.645 -2.169 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -21.579 4.963 1.405 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -20.322 6.125 1.892 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -21.652 6.646 0.829 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -22.467 3.375 -1.855 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -21.231 2.848 -0.689 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -22.558 3.909 -0.160 1.00 0.00 H new ATOM 802 N LEU A 50 -17.401 6.515 0.923 1.00 0.00 N ATOM 803 CA LEU A 50 -16.554 6.931 2.058 1.00 0.00 C ATOM 804 C LEU A 50 -15.877 8.270 1.769 1.00 0.00 C ATOM 805 O LEU A 50 -16.016 9.223 2.538 1.00 0.00 O ATOM 806 CB LEU A 50 -15.451 5.883 2.389 1.00 0.00 C ATOM 807 CG LEU A 50 -15.917 4.509 2.936 1.00 0.00 C ATOM 808 CD1 LEU A 50 -16.979 4.667 4.034 1.00 0.00 C ATOM 809 CD2 LEU A 50 -16.379 3.571 1.818 1.00 0.00 C ATOM 0 H LEU A 50 -17.118 5.631 0.500 1.00 0.00 H new ATOM 0 HA LEU A 50 -17.219 7.022 2.917 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -14.871 5.706 1.483 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -14.774 6.325 3.120 1.00 0.00 H new ATOM 0 HG LEU A 50 -15.049 4.038 3.397 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -17.281 3.683 4.393 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -16.564 5.243 4.861 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -17.847 5.187 3.629 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -16.696 2.621 2.248 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -17.214 4.025 1.284 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -15.556 3.399 1.124 1.00 0.00 H new ATOM 821 N ILE A 51 -15.184 8.324 0.626 1.00 0.00 N ATOM 822 CA ILE A 51 -14.369 9.468 0.224 1.00 0.00 C ATOM 823 C ILE A 51 -15.202 10.752 0.220 1.00 0.00 C ATOM 824 O ILE A 51 -14.871 11.677 0.942 1.00 0.00 O ATOM 825 CB ILE A 51 -13.638 9.196 -1.159 1.00 0.00 C ATOM 826 CG1 ILE A 51 -12.307 8.391 -0.938 1.00 0.00 C ATOM 827 CG2 ILE A 51 -13.349 10.496 -1.952 1.00 0.00 C ATOM 828 CD1 ILE A 51 -12.418 7.115 -0.111 1.00 0.00 C ATOM 0 H ILE A 51 -15.176 7.562 -0.052 1.00 0.00 H new ATOM 0 HA ILE A 51 -13.579 9.610 0.961 1.00 0.00 H new ATOM 0 HB ILE A 51 -14.325 8.599 -1.759 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -11.898 8.131 -1.915 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -11.585 9.050 -0.455 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -12.849 10.248 -2.888 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -14.287 11.007 -2.167 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -12.708 11.149 -1.360 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -11.436 6.649 -0.028 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -12.790 7.358 0.885 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -13.108 6.425 -0.597 1.00 0.00 H new ATOM 840 N TYR A 52 -16.329 10.733 -0.509 1.00 0.00 N ATOM 841 CA TYR A 52 -17.258 11.876 -0.601 1.00 0.00 C ATOM 842 C TYR A 52 -17.738 12.355 0.801 1.00 0.00 C ATOM 843 O TYR A 52 -17.725 13.564 1.092 1.00 0.00 O ATOM 844 CB TYR A 52 -18.471 11.486 -1.482 1.00 0.00 C ATOM 845 CG TYR A 52 -19.453 12.640 -1.755 1.00 0.00 C ATOM 846 CD1 TYR A 52 -19.170 13.604 -2.726 1.00 0.00 C ATOM 847 CD2 TYR A 52 -20.651 12.771 -1.039 1.00 0.00 C ATOM 848 CE1 TYR A 52 -20.041 14.643 -2.973 1.00 0.00 C ATOM 849 CE2 TYR A 52 -21.523 13.810 -1.291 1.00 0.00 C ATOM 850 CZ TYR A 52 -21.212 14.740 -2.257 1.00 0.00 C ATOM 851 OH TYR A 52 -22.085 15.766 -2.524 1.00 0.00 O ATOM 0 H TYR A 52 -16.625 9.923 -1.054 1.00 0.00 H new ATOM 0 HA TYR A 52 -16.723 12.709 -1.057 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -18.105 11.103 -2.435 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -19.011 10.672 -0.997 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -18.253 13.534 -3.293 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -20.896 12.046 -0.277 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -19.805 15.379 -3.727 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -22.444 13.893 -0.734 1.00 0.00 H new ATOM 0 HH TYR A 52 -22.865 15.694 -1.934 1.00 0.00 H new ATOM 861 N HIS A 53 -18.119 11.390 1.668 1.00 0.00 N ATOM 862 CA HIS A 53 -18.687 11.681 3.008 1.00 0.00 C ATOM 863 C HIS A 53 -17.647 12.355 3.930 1.00 0.00 C ATOM 864 O HIS A 53 -17.923 13.403 4.524 1.00 0.00 O ATOM 865 CB HIS A 53 -19.270 10.397 3.669 1.00 0.00 C ATOM 866 CG HIS A 53 -20.550 9.894 3.037 1.00 0.00 C ATOM 867 ND1 HIS A 53 -21.380 8.988 3.656 1.00 0.00 N ATOM 868 CD2 HIS A 53 -21.132 10.171 1.840 1.00 0.00 C ATOM 869 CE1 HIS A 53 -22.407 8.726 2.871 1.00 0.00 C ATOM 870 NE2 HIS A 53 -22.278 9.429 1.767 1.00 0.00 N ATOM 0 H HIS A 53 -18.043 10.394 1.463 1.00 0.00 H new ATOM 0 HA HIS A 53 -19.508 12.384 2.865 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -18.521 9.607 3.622 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -19.455 10.598 4.724 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -21.225 8.582 4.579 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -20.759 10.850 1.088 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -23.217 8.048 3.097 1.00 0.00 H new ATOM 879 N LEU A 54 -16.442 11.777 4.000 1.00 0.00 N ATOM 880 CA LEU A 54 -15.341 12.296 4.839 1.00 0.00 C ATOM 881 C LEU A 54 -14.758 13.584 4.232 1.00 0.00 C ATOM 882 O LEU A 54 -14.135 14.372 4.934 1.00 0.00 O ATOM 883 CB LEU A 54 -14.221 11.233 5.056 1.00 0.00 C ATOM 884 CG LEU A 54 -14.514 10.092 6.080 1.00 0.00 C ATOM 885 CD1 LEU A 54 -14.800 10.649 7.488 1.00 0.00 C ATOM 886 CD2 LEU A 54 -15.636 9.168 5.599 1.00 0.00 C ATOM 0 H LEU A 54 -16.197 10.935 3.478 1.00 0.00 H new ATOM 0 HA LEU A 54 -15.760 12.529 5.818 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -13.998 10.774 4.093 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -13.319 11.753 5.378 1.00 0.00 H new ATOM 0 HG LEU A 54 -13.610 9.487 6.150 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -14.999 9.824 8.172 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -13.935 11.211 7.840 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -15.669 11.306 7.450 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -15.808 8.388 6.341 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -16.550 9.746 5.462 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -15.350 8.711 4.652 1.00 0.00 H new ATOM 898 N LYS A 55 -14.943 13.770 2.922 1.00 0.00 N ATOM 899 CA LYS A 55 -14.455 14.951 2.198 1.00 0.00 C ATOM 900 C LYS A 55 -15.310 16.187 2.538 1.00 0.00 C ATOM 901 O LYS A 55 -14.831 17.317 2.458 1.00 0.00 O ATOM 902 CB LYS A 55 -14.462 14.640 0.682 1.00 0.00 C ATOM 903 CG LYS A 55 -13.301 15.229 -0.127 1.00 0.00 C ATOM 904 CD LYS A 55 -12.984 14.391 -1.392 1.00 0.00 C ATOM 905 CE LYS A 55 -14.220 14.099 -2.261 1.00 0.00 C ATOM 906 NZ LYS A 55 -13.836 13.662 -3.630 1.00 0.00 N ATOM 0 H LYS A 55 -15.438 13.103 2.329 1.00 0.00 H new ATOM 0 HA LYS A 55 -13.434 15.183 2.502 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -14.457 13.558 0.553 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -15.397 15.008 0.260 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -13.546 16.249 -0.421 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -12.413 15.284 0.502 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -12.244 14.920 -1.993 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -12.532 13.447 -1.089 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -14.824 13.325 -1.787 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -14.840 14.993 -2.324 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -14.693 13.474 -4.188 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -13.281 14.411 -4.091 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -13.265 12.795 -3.570 1.00 0.00 H new ATOM 920 N MET A 56 -16.589 15.949 2.908 1.00 0.00 N ATOM 921 CA MET A 56 -17.489 17.011 3.414 1.00 0.00 C ATOM 922 C MET A 56 -16.942 17.659 4.715 1.00 0.00 C ATOM 923 O MET A 56 -17.112 18.864 4.925 1.00 0.00 O ATOM 924 CB MET A 56 -18.929 16.469 3.651 1.00 0.00 C ATOM 925 CG MET A 56 -19.634 15.912 2.396 1.00 0.00 C ATOM 926 SD MET A 56 -21.371 15.481 2.683 1.00 0.00 S ATOM 927 CE MET A 56 -21.266 14.294 4.031 1.00 0.00 C ATOM 0 H MET A 56 -17.023 15.027 2.865 1.00 0.00 H new ATOM 0 HA MET A 56 -17.530 17.781 2.644 1.00 0.00 H new ATOM 0 HB2 MET A 56 -18.885 15.682 4.403 1.00 0.00 H new ATOM 0 HB3 MET A 56 -19.539 17.272 4.065 1.00 0.00 H new ATOM 0 HG2 MET A 56 -19.577 16.652 1.597 1.00 0.00 H new ATOM 0 HG3 MET A 56 -19.100 15.027 2.050 1.00 0.00 H new ATOM 0 HE1 MET A 56 -21.871 13.419 3.794 1.00 0.00 H new ATOM 0 HE2 MET A 56 -20.228 13.991 4.169 1.00 0.00 H new ATOM 0 HE3 MET A 56 -21.635 14.752 4.949 1.00 0.00 H new