USER MOD reduce.3.24.130724 H: found=0, std=0, add=431, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 432 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 36 SER OG : rot 71:sc= 0.935 USER MOD Set 1.2: A 53 HIS : no HE2:sc= -0.0398 K(o=0.89,f=0.13) USER MOD Set 2.1: A 14 GLN :FLIP amide:sc=-0.00661 X(o=-0.36,f=-0.31) USER MOD Set 2.2: A 18 GLN :FLIP amide:sc= -0.307 X(o=-0.35,f=-0.31) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 27 GLN : amide:sc= -0.0695 X(o=-0.07,f=-0.32) USER MOD Single : A 30 GLN :FLIP amide:sc= -0.589 F(o=-2.6!,f=-0.59) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.001) USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.341 USER MOD Single : A 52 TYR OH : rot 180:sc= 0 USER MOD Single : A 55 LYS NZ :NH3+ -127:sc= 0 (180deg=-0.679) USER MOD Single : A 56 MET CE :methyl -137:sc= -0.634 (180deg=-1.93!) USER MOD ----------------------------------------------------------------- ATOM 75 N ARG A 5 -7.024 2.504 -2.854 1.00 0.00 N ATOM 76 CA ARG A 5 -8.171 2.672 -1.938 1.00 0.00 C ATOM 77 C ARG A 5 -7.694 2.946 -0.502 1.00 0.00 C ATOM 78 O ARG A 5 -8.289 3.758 0.207 1.00 0.00 O ATOM 79 CB ARG A 5 -9.104 1.432 -1.993 1.00 0.00 C ATOM 80 CG ARG A 5 -9.530 1.047 -3.427 1.00 0.00 C ATOM 81 CD ARG A 5 -10.622 -0.034 -3.478 1.00 0.00 C ATOM 82 NE ARG A 5 -10.278 -1.265 -2.737 1.00 0.00 N ATOM 83 CZ ARG A 5 -11.154 -1.994 -2.011 1.00 0.00 C ATOM 84 NH1 ARG A 5 -12.370 -1.536 -1.754 1.00 0.00 N ATOM 85 NH2 ARG A 5 -10.778 -3.152 -1.512 1.00 0.00 N ATOM 0 HA ARG A 5 -8.744 3.539 -2.267 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -8.596 0.584 -1.533 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -9.996 1.631 -1.398 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -9.889 1.938 -3.941 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -8.656 0.694 -3.974 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -11.546 0.377 -3.072 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -10.818 -0.291 -4.519 1.00 0.00 H new ATOM 0 HE ARG A 5 -9.311 -1.587 -2.776 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -12.656 -0.622 -2.106 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -13.021 -2.097 -1.205 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -9.831 -3.494 -1.674 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.434 -3.708 -0.963 1.00 0.00 H new ATOM 99 N LEU A 6 -6.584 2.288 -0.108 1.00 0.00 N ATOM 100 CA LEU A 6 -5.953 2.473 1.218 1.00 0.00 C ATOM 101 C LEU A 6 -5.341 3.894 1.319 1.00 0.00 C ATOM 102 O LEU A 6 -5.412 4.534 2.377 1.00 0.00 O ATOM 103 CB LEU A 6 -4.893 1.332 1.452 1.00 0.00 C ATOM 104 CG LEU A 6 -4.266 1.139 2.892 1.00 0.00 C ATOM 105 CD1 LEU A 6 -3.133 2.147 3.209 1.00 0.00 C ATOM 106 CD2 LEU A 6 -5.362 1.156 3.985 1.00 0.00 C ATOM 0 H LEU A 6 -6.099 1.613 -0.699 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.698 2.395 2.010 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.360 0.389 1.169 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.071 1.502 0.757 1.00 0.00 H new ATOM 0 HG LEU A 6 -3.798 0.155 2.891 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.748 1.958 4.211 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -2.328 2.030 2.483 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.524 3.163 3.156 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.902 1.021 4.964 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.887 2.111 3.959 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.070 0.348 3.803 1.00 0.00 H new ATOM 118 N ASN A 7 -4.753 4.380 0.208 1.00 0.00 N ATOM 119 CA ASN A 7 -4.174 5.742 0.139 1.00 0.00 C ATOM 120 C ASN A 7 -5.273 6.816 0.295 1.00 0.00 C ATOM 121 O ASN A 7 -5.170 7.693 1.159 1.00 0.00 O ATOM 122 CB ASN A 7 -3.408 5.982 -1.192 1.00 0.00 C ATOM 123 CG ASN A 7 -2.124 5.165 -1.314 1.00 0.00 C ATOM 124 OD1 ASN A 7 -1.062 5.582 -0.864 1.00 0.00 O ATOM 125 ND2 ASN A 7 -2.207 4.004 -1.925 1.00 0.00 N ATOM 0 H ASN A 7 -4.665 3.849 -0.659 1.00 0.00 H new ATOM 0 HA ASN A 7 -3.465 5.823 0.963 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -4.064 5.739 -2.028 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -3.164 7.041 -1.275 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -1.375 3.425 -2.035 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -3.104 3.682 -2.289 1.00 0.00 H new ATOM 132 N GLU A 8 -6.334 6.716 -0.543 1.00 0.00 N ATOM 133 CA GLU A 8 -7.380 7.759 -0.656 1.00 0.00 C ATOM 134 C GLU A 8 -8.256 7.843 0.606 1.00 0.00 C ATOM 135 O GLU A 8 -8.648 8.947 1.005 1.00 0.00 O ATOM 136 CB GLU A 8 -8.221 7.567 -1.950 1.00 0.00 C ATOM 137 CG GLU A 8 -8.915 6.200 -2.097 1.00 0.00 C ATOM 138 CD GLU A 8 -9.458 5.946 -3.515 1.00 0.00 C ATOM 139 OE1 GLU A 8 -10.588 6.380 -3.822 1.00 0.00 O ATOM 140 OE2 GLU A 8 -8.733 5.354 -4.345 1.00 0.00 O ATOM 0 H GLU A 8 -6.487 5.915 -1.155 1.00 0.00 H new ATOM 0 HA GLU A 8 -6.876 8.722 -0.736 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -8.982 8.346 -1.986 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -7.570 7.718 -2.811 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -8.208 5.411 -1.839 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -9.737 6.138 -1.384 1.00 0.00 H new ATOM 147 N VAL A 9 -8.528 6.694 1.275 1.00 0.00 N ATOM 148 CA VAL A 9 -9.192 6.725 2.596 1.00 0.00 C ATOM 149 C VAL A 9 -8.292 7.481 3.606 1.00 0.00 C ATOM 150 O VAL A 9 -8.761 8.346 4.310 1.00 0.00 O ATOM 151 CB VAL A 9 -9.624 5.314 3.171 1.00 0.00 C ATOM 152 CG1 VAL A 9 -10.696 4.644 2.261 1.00 0.00 C ATOM 153 CG2 VAL A 9 -8.411 4.380 3.407 1.00 0.00 C ATOM 0 H VAL A 9 -8.304 5.760 0.931 1.00 0.00 H new ATOM 0 HA VAL A 9 -10.134 7.253 2.445 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.076 5.489 4.148 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.975 3.677 2.679 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.577 5.283 2.206 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.287 4.503 1.261 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -8.758 3.425 3.801 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -7.890 4.215 2.464 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.730 4.842 4.122 1.00 0.00 H new ATOM 163 N ILE A 10 -6.974 7.213 3.605 1.00 0.00 N ATOM 164 CA ILE A 10 -6.017 7.958 4.458 1.00 0.00 C ATOM 165 C ILE A 10 -5.894 9.461 4.034 1.00 0.00 C ATOM 166 O ILE A 10 -5.482 10.294 4.830 1.00 0.00 O ATOM 167 CB ILE A 10 -4.619 7.199 4.486 1.00 0.00 C ATOM 168 CG1 ILE A 10 -4.761 5.844 5.268 1.00 0.00 C ATOM 169 CG2 ILE A 10 -3.444 8.036 5.063 1.00 0.00 C ATOM 170 CD1 ILE A 10 -5.111 5.994 6.745 1.00 0.00 C ATOM 0 H ILE A 10 -6.544 6.490 3.028 1.00 0.00 H new ATOM 0 HA ILE A 10 -6.401 7.983 5.478 1.00 0.00 H new ATOM 0 HB ILE A 10 -4.359 7.012 3.444 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.530 5.241 4.786 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.825 5.292 5.185 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.530 7.442 5.044 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.306 8.933 4.460 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.671 8.321 6.090 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -5.188 5.008 7.203 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.332 6.567 7.247 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.064 6.515 6.842 1.00 0.00 H new ATOM 182 N GLU A 11 -6.317 9.818 2.806 1.00 0.00 N ATOM 183 CA GLU A 11 -6.238 11.220 2.313 1.00 0.00 C ATOM 184 C GLU A 11 -7.305 12.145 2.933 1.00 0.00 C ATOM 185 O GLU A 11 -7.005 13.297 3.253 1.00 0.00 O ATOM 186 CB GLU A 11 -6.303 11.271 0.765 1.00 0.00 C ATOM 187 CG GLU A 11 -5.042 10.718 0.076 1.00 0.00 C ATOM 188 CD GLU A 11 -3.768 11.495 0.448 1.00 0.00 C ATOM 189 OE1 GLU A 11 -3.544 12.590 -0.115 1.00 0.00 O ATOM 190 OE2 GLU A 11 -2.994 11.039 1.326 1.00 0.00 O ATOM 0 H GLU A 11 -6.717 9.163 2.134 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.270 11.601 2.639 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -7.170 10.703 0.427 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -6.456 12.303 0.450 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -4.915 9.670 0.348 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -5.180 10.752 -1.005 1.00 0.00 H new ATOM 197 N LEU A 12 -8.561 11.670 3.055 1.00 0.00 N ATOM 198 CA LEU A 12 -9.681 12.496 3.650 1.00 0.00 C ATOM 199 C LEU A 12 -10.149 12.008 5.052 1.00 0.00 C ATOM 200 O LEU A 12 -10.665 12.791 5.861 1.00 0.00 O ATOM 201 CB LEU A 12 -10.907 12.653 2.669 1.00 0.00 C ATOM 202 CG LEU A 12 -11.282 11.481 1.679 1.00 0.00 C ATOM 203 CD1 LEU A 12 -10.345 11.439 0.453 1.00 0.00 C ATOM 204 CD2 LEU A 12 -11.362 10.107 2.376 1.00 0.00 C ATOM 0 H LEU A 12 -8.843 10.735 2.760 1.00 0.00 H new ATOM 0 HA LEU A 12 -9.243 13.483 3.798 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -11.787 12.855 3.280 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -10.727 13.542 2.065 1.00 0.00 H new ATOM 0 HG LEU A 12 -12.286 11.704 1.319 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -10.639 10.618 -0.201 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -10.416 12.381 -0.092 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -9.318 11.289 0.785 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -11.623 9.343 1.644 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -10.396 9.868 2.821 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -12.123 10.138 3.156 1.00 0.00 H new ATOM 216 N LEU A 13 -9.978 10.712 5.313 1.00 0.00 N ATOM 217 CA LEU A 13 -10.464 10.041 6.548 1.00 0.00 C ATOM 218 C LEU A 13 -9.359 9.956 7.616 1.00 0.00 C ATOM 219 O LEU A 13 -9.629 9.499 8.721 1.00 0.00 O ATOM 220 CB LEU A 13 -11.104 8.646 6.146 1.00 0.00 C ATOM 221 CG LEU A 13 -11.052 7.423 7.152 1.00 0.00 C ATOM 222 CD1 LEU A 13 -12.309 6.531 7.049 1.00 0.00 C ATOM 223 CD2 LEU A 13 -9.774 6.566 6.931 1.00 0.00 C ATOM 0 H LEU A 13 -9.495 10.080 4.675 1.00 0.00 H new ATOM 0 HA LEU A 13 -11.247 10.631 7.024 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -12.153 8.828 5.913 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -10.623 8.325 5.222 1.00 0.00 H new ATOM 0 HG LEU A 13 -11.023 7.847 8.156 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -12.229 5.706 7.757 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -13.195 7.123 7.280 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -12.392 6.134 6.037 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -9.767 5.735 7.636 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.768 6.178 5.912 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -8.890 7.184 7.089 1.00 0.00 H new ATOM 235 N GLN A 14 -8.136 10.480 7.306 1.00 0.00 N ATOM 236 CA GLN A 14 -6.958 10.421 8.221 1.00 0.00 C ATOM 237 C GLN A 14 -7.358 10.805 9.688 1.00 0.00 C ATOM 238 O GLN A 14 -7.225 9.941 10.560 1.00 0.00 O ATOM 239 CB GLN A 14 -5.757 11.318 7.709 1.00 0.00 C ATOM 240 CG GLN A 14 -4.357 10.668 7.765 1.00 0.00 C ATOM 241 CD GLN A 14 -4.011 10.045 9.116 1.00 0.00 C ATOM 242 OE1 GLN A 14 -4.291 8.748 9.271 1.00 0.00 O flip ATOM 243 NE2 GLN A 14 -3.485 10.704 10.014 1.00 0.00 N flip ATOM 0 H GLN A 14 -7.942 10.951 6.422 1.00 0.00 H new ATOM 0 HA GLN A 14 -6.611 9.388 8.222 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -5.960 11.609 6.678 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -5.735 12.233 8.300 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.295 9.898 6.996 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -3.608 11.422 7.523 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.282 11.693 9.869 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.252 10.261 10.903 1.00 0.00 H new ATOM 252 N PRO A 15 -7.931 12.055 9.966 1.00 0.00 N ATOM 253 CA PRO A 15 -8.238 12.491 11.353 1.00 0.00 C ATOM 254 C PRO A 15 -9.309 11.584 12.002 1.00 0.00 C ATOM 255 O PRO A 15 -9.195 11.235 13.178 1.00 0.00 O ATOM 256 CB PRO A 15 -8.734 13.960 11.180 1.00 0.00 C ATOM 257 CG PRO A 15 -9.247 14.032 9.775 1.00 0.00 C ATOM 258 CD PRO A 15 -8.365 13.097 8.970 1.00 0.00 C ATOM 0 HA PRO A 15 -7.379 12.425 12.020 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -9.517 14.199 11.899 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -7.924 14.672 11.342 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -10.292 13.726 9.723 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -9.193 15.050 9.390 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -8.911 12.651 8.139 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -7.510 13.623 8.545 1.00 0.00 H new ATOM 266 N ALA A 16 -10.295 11.155 11.181 1.00 0.00 N ATOM 267 CA ALA A 16 -11.431 10.332 11.625 1.00 0.00 C ATOM 268 C ALA A 16 -10.944 8.957 12.135 1.00 0.00 C ATOM 269 O ALA A 16 -11.273 8.557 13.253 1.00 0.00 O ATOM 270 CB ALA A 16 -12.449 10.167 10.479 1.00 0.00 C ATOM 0 H ALA A 16 -10.320 11.375 10.185 1.00 0.00 H new ATOM 0 HA ALA A 16 -11.926 10.839 12.454 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -13.285 9.556 10.820 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -12.816 11.147 10.175 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -11.967 9.681 9.631 1.00 0.00 H new ATOM 276 N TRP A 17 -10.157 8.245 11.300 1.00 0.00 N ATOM 277 CA TRP A 17 -9.596 6.916 11.655 1.00 0.00 C ATOM 278 C TRP A 17 -8.513 7.041 12.750 1.00 0.00 C ATOM 279 O TRP A 17 -8.170 6.055 13.388 1.00 0.00 O ATOM 280 CB TRP A 17 -9.052 6.184 10.394 1.00 0.00 C ATOM 281 CG TRP A 17 -8.970 4.665 10.500 1.00 0.00 C ATOM 282 CD1 TRP A 17 -9.468 3.866 11.495 1.00 0.00 C ATOM 283 CD2 TRP A 17 -8.386 3.772 9.540 1.00 0.00 C ATOM 284 NE1 TRP A 17 -9.215 2.546 11.218 1.00 0.00 N ATOM 285 CE2 TRP A 17 -8.557 2.464 10.023 1.00 0.00 C ATOM 286 CE3 TRP A 17 -7.732 3.960 8.318 1.00 0.00 C ATOM 287 CZ2 TRP A 17 -8.090 1.352 9.334 1.00 0.00 C ATOM 288 CZ3 TRP A 17 -7.275 2.855 7.628 1.00 0.00 C ATOM 289 CH2 TRP A 17 -7.460 1.561 8.133 1.00 0.00 C ATOM 0 H TRP A 17 -9.893 8.568 10.369 1.00 0.00 H new ATOM 0 HA TRP A 17 -10.404 6.309 12.064 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -9.688 6.438 9.546 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -8.057 6.569 10.173 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -9.986 4.224 12.372 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -9.475 1.755 11.808 1.00 0.00 H new ATOM 0 HE3 TRP A 17 -7.587 4.954 7.921 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -8.219 0.356 9.730 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 -6.767 2.990 6.684 1.00 0.00 H new ATOM 0 HH2 TRP A 17 -7.101 0.714 7.567 1.00 0.00 H new ATOM 300 N GLN A 18 -7.958 8.257 12.956 1.00 0.00 N ATOM 301 CA GLN A 18 -7.053 8.520 14.111 1.00 0.00 C ATOM 302 C GLN A 18 -7.826 8.601 15.441 1.00 0.00 C ATOM 303 O GLN A 18 -7.245 8.373 16.511 1.00 0.00 O ATOM 304 CB GLN A 18 -6.170 9.790 13.919 1.00 0.00 C ATOM 305 CG GLN A 18 -5.093 9.683 12.818 1.00 0.00 C ATOM 306 CD GLN A 18 -4.264 8.403 12.893 1.00 0.00 C ATOM 307 OE1 GLN A 18 -4.689 7.367 12.176 1.00 0.00 O flip ATOM 308 NE2 GLN A 18 -3.242 8.346 13.576 1.00 0.00 N flip ATOM 0 H GLN A 18 -8.114 9.063 12.351 1.00 0.00 H new ATOM 0 HA GLN A 18 -6.380 7.663 14.154 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -6.821 10.633 13.687 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -5.678 10.017 14.865 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -5.577 9.736 11.843 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -4.426 10.542 12.890 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -2.943 9.159 14.115 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -2.694 7.486 13.603 1.00 0.00 H new ATOM 317 N LYS A 19 -9.127 8.936 15.373 1.00 0.00 N ATOM 318 CA LYS A 19 -10.006 8.959 16.562 1.00 0.00 C ATOM 319 C LYS A 19 -10.267 7.523 17.079 1.00 0.00 C ATOM 320 O LYS A 19 -10.442 7.327 18.283 1.00 0.00 O ATOM 321 CB LYS A 19 -11.358 9.672 16.271 1.00 0.00 C ATOM 322 CG LYS A 19 -11.237 11.076 15.634 1.00 0.00 C ATOM 323 CD LYS A 19 -10.230 12.004 16.356 1.00 0.00 C ATOM 324 CE LYS A 19 -10.138 13.386 15.701 1.00 0.00 C ATOM 325 NZ LYS A 19 -9.184 14.273 16.391 1.00 0.00 N ATOM 0 H LYS A 19 -9.596 9.196 14.505 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.486 9.528 17.333 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -11.949 9.040 15.609 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -11.912 9.761 17.205 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.935 10.968 14.592 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -12.218 11.550 15.633 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -10.528 12.118 17.398 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.245 11.538 16.355 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.836 13.272 14.660 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -11.124 13.850 15.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -9.158 15.195 15.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.484 14.405 17.378 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -8.236 13.845 16.372 1.00 0.00 H new ATOM 339 N GLU A 20 -10.283 6.530 16.158 1.00 0.00 N ATOM 340 CA GLU A 20 -10.476 5.116 16.530 1.00 0.00 C ATOM 341 C GLU A 20 -9.753 4.194 15.511 1.00 0.00 C ATOM 342 O GLU A 20 -10.396 3.620 14.616 1.00 0.00 O ATOM 343 CB GLU A 20 -11.998 4.774 16.650 1.00 0.00 C ATOM 344 CG GLU A 20 -12.301 3.530 17.507 1.00 0.00 C ATOM 345 CD GLU A 20 -11.943 3.712 18.993 1.00 0.00 C ATOM 346 OE1 GLU A 20 -12.654 4.471 19.695 1.00 0.00 O ATOM 347 OE2 GLU A 20 -10.961 3.109 19.467 1.00 0.00 O ATOM 0 H GLU A 20 -10.165 6.686 15.157 1.00 0.00 H new ATOM 0 HA GLU A 20 -10.032 4.943 17.511 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -12.519 5.631 17.077 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -12.404 4.620 15.650 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -13.361 3.289 17.423 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -11.748 2.679 17.109 1.00 0.00 H new ATOM 354 N PRO A 21 -8.378 4.061 15.606 1.00 0.00 N ATOM 355 CA PRO A 21 -7.576 3.184 14.710 1.00 0.00 C ATOM 356 C PRO A 21 -7.592 1.705 15.166 1.00 0.00 C ATOM 357 O PRO A 21 -6.975 0.842 14.531 1.00 0.00 O ATOM 358 CB PRO A 21 -6.159 3.819 14.792 1.00 0.00 C ATOM 359 CG PRO A 21 -6.078 4.365 16.190 1.00 0.00 C ATOM 360 CD PRO A 21 -7.498 4.766 16.585 1.00 0.00 C ATOM 0 HA PRO A 21 -7.964 3.139 13.692 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -5.380 3.079 14.608 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -6.032 4.607 14.049 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -5.682 3.616 16.876 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -5.407 5.223 16.233 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -7.724 4.466 17.608 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -7.633 5.846 16.533 1.00 0.00 H new ATOM 368 N ASP A 22 -8.321 1.443 16.273 1.00 0.00 N ATOM 369 CA ASP A 22 -8.551 0.095 16.820 1.00 0.00 C ATOM 370 C ASP A 22 -9.424 -0.735 15.864 1.00 0.00 C ATOM 371 O ASP A 22 -9.340 -1.963 15.859 1.00 0.00 O ATOM 372 CB ASP A 22 -9.212 0.187 18.224 1.00 0.00 C ATOM 373 CG ASP A 22 -8.289 0.826 19.279 1.00 0.00 C ATOM 374 OD1 ASP A 22 -7.974 2.033 19.156 1.00 0.00 O ATOM 375 OD2 ASP A 22 -7.871 0.130 20.234 1.00 0.00 O ATOM 0 H ASP A 22 -8.772 2.178 16.818 1.00 0.00 H new ATOM 0 HA ASP A 22 -7.588 -0.405 16.923 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -10.130 0.770 18.151 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -9.495 -0.813 18.553 1.00 0.00 H new ATOM 380 N PHE A 23 -10.265 -0.046 15.061 1.00 0.00 N ATOM 381 CA PHE A 23 -11.089 -0.688 14.028 1.00 0.00 C ATOM 382 C PHE A 23 -10.274 -0.948 12.753 1.00 0.00 C ATOM 383 O PHE A 23 -9.323 -0.217 12.442 1.00 0.00 O ATOM 384 CB PHE A 23 -12.336 0.175 13.708 1.00 0.00 C ATOM 385 CG PHE A 23 -13.413 0.142 14.799 1.00 0.00 C ATOM 386 CD1 PHE A 23 -13.926 -1.080 15.245 1.00 0.00 C ATOM 387 CD2 PHE A 23 -13.916 1.309 15.372 1.00 0.00 C ATOM 388 CE1 PHE A 23 -14.899 -1.131 16.224 1.00 0.00 C ATOM 389 CE2 PHE A 23 -14.897 1.252 16.353 1.00 0.00 C ATOM 390 CZ PHE A 23 -15.385 0.035 16.774 1.00 0.00 C ATOM 0 H PHE A 23 -10.387 0.965 15.115 1.00 0.00 H new ATOM 0 HA PHE A 23 -11.424 -1.650 14.417 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -12.021 1.207 13.554 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -12.772 -0.169 12.770 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -13.555 -1.999 14.817 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -13.539 2.268 15.049 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -15.279 -2.085 16.558 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -15.278 2.164 16.787 1.00 0.00 H new ATOM 0 HZ PHE A 23 -16.149 -0.005 17.536 1.00 0.00 H new ATOM 400 N ASN A 24 -10.671 -2.017 12.038 1.00 0.00 N ATOM 401 CA ASN A 24 -10.108 -2.399 10.726 1.00 0.00 C ATOM 402 C ASN A 24 -10.551 -1.410 9.627 1.00 0.00 C ATOM 403 O ASN A 24 -11.280 -0.444 9.906 1.00 0.00 O ATOM 404 CB ASN A 24 -10.570 -3.837 10.356 1.00 0.00 C ATOM 405 CG ASN A 24 -10.113 -4.916 11.341 1.00 0.00 C ATOM 406 OD1 ASN A 24 -9.043 -4.816 11.933 1.00 0.00 O ATOM 407 ND2 ASN A 24 -10.924 -5.951 11.524 1.00 0.00 N ATOM 0 H ASN A 24 -11.403 -2.650 12.359 1.00 0.00 H new ATOM 0 HA ASN A 24 -9.021 -2.370 10.796 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -11.658 -3.853 10.296 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.193 -4.084 9.364 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -10.664 -6.694 12.173 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -11.807 -6.003 11.016 1.00 0.00 H new ATOM 414 N LEU A 25 -10.120 -1.674 8.370 1.00 0.00 N ATOM 415 CA LEU A 25 -10.476 -0.836 7.209 1.00 0.00 C ATOM 416 C LEU A 25 -12.005 -0.815 7.033 1.00 0.00 C ATOM 417 O LEU A 25 -12.628 0.229 7.172 1.00 0.00 O ATOM 418 CB LEU A 25 -9.722 -1.357 5.939 1.00 0.00 C ATOM 419 CG LEU A 25 -9.708 -0.446 4.650 1.00 0.00 C ATOM 420 CD1 LEU A 25 -10.995 -0.553 3.813 1.00 0.00 C ATOM 421 CD2 LEU A 25 -9.390 1.028 4.998 1.00 0.00 C ATOM 0 H LEU A 25 -9.522 -2.467 8.138 1.00 0.00 H new ATOM 0 HA LEU A 25 -10.161 0.195 7.370 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -8.687 -1.548 6.222 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -10.159 -2.317 5.663 1.00 0.00 H new ATOM 0 HG LEU A 25 -8.903 -0.831 4.024 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -10.918 0.099 2.943 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -11.131 -1.583 3.484 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -11.849 -0.250 4.419 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -9.389 1.625 4.086 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -10.147 1.412 5.682 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -8.410 1.087 5.471 1.00 0.00 H new ATOM 433 N LEU A 26 -12.604 -1.998 6.845 1.00 0.00 N ATOM 434 CA LEU A 26 -14.065 -2.137 6.669 1.00 0.00 C ATOM 435 C LEU A 26 -14.835 -1.817 7.973 1.00 0.00 C ATOM 436 O LEU A 26 -15.993 -1.395 7.904 1.00 0.00 O ATOM 437 CB LEU A 26 -14.452 -3.559 6.130 1.00 0.00 C ATOM 438 CG LEU A 26 -14.350 -3.787 4.584 1.00 0.00 C ATOM 439 CD1 LEU A 26 -15.216 -2.769 3.812 1.00 0.00 C ATOM 440 CD2 LEU A 26 -12.892 -3.789 4.100 1.00 0.00 C ATOM 0 H LEU A 26 -12.098 -2.883 6.810 1.00 0.00 H new ATOM 0 HA LEU A 26 -14.361 -1.403 5.920 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -13.815 -4.293 6.623 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -15.477 -3.770 6.436 1.00 0.00 H new ATOM 0 HG LEU A 26 -14.748 -4.779 4.372 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -15.125 -2.952 2.741 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -16.258 -2.877 4.111 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -14.877 -1.758 4.037 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -12.867 -3.950 3.022 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -12.429 -2.830 4.335 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -12.344 -4.588 4.599 1.00 0.00 H new ATOM 452 N GLN A 27 -14.192 -2.006 9.149 1.00 0.00 N ATOM 453 CA GLN A 27 -14.871 -1.849 10.458 1.00 0.00 C ATOM 454 C GLN A 27 -15.074 -0.375 10.846 1.00 0.00 C ATOM 455 O GLN A 27 -16.136 -0.021 11.368 1.00 0.00 O ATOM 456 CB GLN A 27 -14.123 -2.605 11.584 1.00 0.00 C ATOM 457 CG GLN A 27 -14.101 -4.138 11.410 1.00 0.00 C ATOM 458 CD GLN A 27 -15.497 -4.774 11.340 1.00 0.00 C ATOM 459 OE1 GLN A 27 -16.455 -4.295 11.947 1.00 0.00 O ATOM 460 NE2 GLN A 27 -15.623 -5.855 10.590 1.00 0.00 N ATOM 0 H GLN A 27 -13.208 -2.266 9.219 1.00 0.00 H new ATOM 0 HA GLN A 27 -15.859 -2.294 10.340 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -13.097 -2.241 11.631 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -14.590 -2.366 12.539 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -13.554 -4.383 10.499 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -13.551 -4.581 12.241 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -14.813 -6.231 10.098 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -16.530 -6.313 10.504 1.00 0.00 H new ATOM 469 N PHE A 28 -14.068 0.486 10.616 1.00 0.00 N ATOM 470 CA PHE A 28 -14.231 1.930 10.867 1.00 0.00 C ATOM 471 C PHE A 28 -15.143 2.543 9.794 1.00 0.00 C ATOM 472 O PHE A 28 -15.920 3.474 10.060 1.00 0.00 O ATOM 473 CB PHE A 28 -12.880 2.682 10.917 1.00 0.00 C ATOM 474 CG PHE A 28 -13.068 4.141 11.352 1.00 0.00 C ATOM 475 CD1 PHE A 28 -13.322 4.447 12.693 1.00 0.00 C ATOM 476 CD2 PHE A 28 -13.072 5.183 10.423 1.00 0.00 C ATOM 477 CE1 PHE A 28 -13.572 5.745 13.085 1.00 0.00 C ATOM 478 CE2 PHE A 28 -13.315 6.481 10.822 1.00 0.00 C ATOM 479 CZ PHE A 28 -13.569 6.760 12.151 1.00 0.00 C ATOM 0 H PHE A 28 -13.150 0.216 10.264 1.00 0.00 H new ATOM 0 HA PHE A 28 -14.689 2.040 11.850 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -12.207 2.178 11.610 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -12.408 2.651 9.935 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -13.322 3.657 13.430 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -12.883 4.971 9.381 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -13.770 5.967 14.123 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -13.307 7.280 10.095 1.00 0.00 H new ATOM 0 HZ PHE A 28 -13.766 7.776 12.460 1.00 0.00 H new ATOM 489 N LEU A 29 -15.037 1.986 8.586 1.00 0.00 N ATOM 490 CA LEU A 29 -15.839 2.403 7.439 1.00 0.00 C ATOM 491 C LEU A 29 -17.334 2.155 7.695 1.00 0.00 C ATOM 492 O LEU A 29 -18.161 2.992 7.331 1.00 0.00 O ATOM 493 CB LEU A 29 -15.335 1.703 6.141 1.00 0.00 C ATOM 494 CG LEU A 29 -14.300 2.512 5.295 1.00 0.00 C ATOM 495 CD1 LEU A 29 -13.121 3.069 6.128 1.00 0.00 C ATOM 496 CD2 LEU A 29 -13.818 1.680 4.081 1.00 0.00 C ATOM 0 H LEU A 29 -14.387 1.228 8.377 1.00 0.00 H new ATOM 0 HA LEU A 29 -15.719 3.477 7.296 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -14.886 0.749 6.416 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -16.197 1.481 5.512 1.00 0.00 H new ATOM 0 HG LEU A 29 -14.821 3.393 4.920 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -12.443 3.619 5.476 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -13.504 3.737 6.899 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -12.585 2.244 6.596 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -13.098 2.261 3.505 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -13.346 0.763 4.433 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -14.671 1.430 3.450 1.00 0.00 H new ATOM 508 N GLN A 30 -17.672 1.018 8.347 1.00 0.00 N ATOM 509 CA GLN A 30 -19.057 0.691 8.690 1.00 0.00 C ATOM 510 C GLN A 30 -19.540 1.528 9.883 1.00 0.00 C ATOM 511 O GLN A 30 -20.731 1.770 9.989 1.00 0.00 O ATOM 512 CB GLN A 30 -19.242 -0.838 8.920 1.00 0.00 C ATOM 513 CG GLN A 30 -18.678 -1.466 10.222 1.00 0.00 C ATOM 514 CD GLN A 30 -19.682 -1.552 11.384 1.00 0.00 C ATOM 515 OE1 GLN A 30 -19.684 -0.567 12.261 1.00 0.00 O flip ATOM 516 NE2 GLN A 30 -20.421 -2.528 11.514 1.00 0.00 N flip ATOM 0 H GLN A 30 -16.994 0.316 8.643 1.00 0.00 H new ATOM 0 HA GLN A 30 -19.688 0.953 7.841 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -20.310 -1.051 8.885 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -18.786 -1.357 8.077 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -18.316 -2.470 9.998 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -17.817 -0.882 10.547 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -20.402 -3.278 10.823 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -21.052 -2.587 12.313 1.00 0.00 H new ATOM 525 N LYS A 31 -18.615 1.970 10.783 1.00 0.00 N ATOM 526 CA LYS A 31 -18.985 2.890 11.890 1.00 0.00 C ATOM 527 C LYS A 31 -19.590 4.177 11.309 1.00 0.00 C ATOM 528 O LYS A 31 -20.749 4.505 11.569 1.00 0.00 O ATOM 529 CB LYS A 31 -17.764 3.243 12.796 1.00 0.00 C ATOM 530 CG LYS A 31 -17.131 2.047 13.540 1.00 0.00 C ATOM 531 CD LYS A 31 -18.124 1.304 14.464 1.00 0.00 C ATOM 532 CE LYS A 31 -18.673 2.182 15.598 1.00 0.00 C ATOM 533 NZ LYS A 31 -19.611 1.439 16.453 1.00 0.00 N ATOM 0 H LYS A 31 -17.629 1.709 10.763 1.00 0.00 H new ATOM 0 HA LYS A 31 -19.718 2.378 12.514 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -16.998 3.714 12.179 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -18.080 3.983 13.532 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -16.731 1.344 12.809 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -16.289 2.402 14.134 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -18.956 0.932 13.867 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -17.627 0.435 14.895 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -17.846 2.555 16.203 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -19.176 3.051 15.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -19.962 2.063 17.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -20.412 1.104 15.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -19.124 0.624 16.876 1.00 0.00 H new ATOM 547 N LEU A 32 -18.805 4.850 10.440 1.00 0.00 N ATOM 548 CA LEU A 32 -19.178 6.149 9.868 1.00 0.00 C ATOM 549 C LEU A 32 -20.338 5.980 8.857 1.00 0.00 C ATOM 550 O LEU A 32 -21.144 6.897 8.690 1.00 0.00 O ATOM 551 CB LEU A 32 -17.922 6.827 9.219 1.00 0.00 C ATOM 552 CG LEU A 32 -17.450 6.285 7.814 1.00 0.00 C ATOM 553 CD1 LEU A 32 -18.101 7.053 6.633 1.00 0.00 C ATOM 554 CD2 LEU A 32 -15.908 6.272 7.695 1.00 0.00 C ATOM 0 H LEU A 32 -17.900 4.505 10.120 1.00 0.00 H new ATOM 0 HA LEU A 32 -19.536 6.806 10.660 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -18.129 7.892 9.117 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -17.089 6.729 9.915 1.00 0.00 H new ATOM 0 HG LEU A 32 -17.796 5.253 7.749 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -17.743 6.641 5.690 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -19.185 6.950 6.686 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -17.833 8.108 6.693 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -15.622 5.893 6.714 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -15.525 7.285 7.818 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -15.489 5.629 8.469 1.00 0.00 H new ATOM 566 N ALA A 33 -20.399 4.801 8.188 1.00 0.00 N ATOM 567 CA ALA A 33 -21.441 4.484 7.186 1.00 0.00 C ATOM 568 C ALA A 33 -22.821 4.379 7.856 1.00 0.00 C ATOM 569 O ALA A 33 -23.796 4.957 7.375 1.00 0.00 O ATOM 570 CB ALA A 33 -21.108 3.182 6.432 1.00 0.00 C ATOM 0 H ALA A 33 -19.727 4.047 8.330 1.00 0.00 H new ATOM 0 HA ALA A 33 -21.467 5.297 6.461 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -21.891 2.974 5.702 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -20.153 3.293 5.918 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -21.044 2.357 7.141 1.00 0.00 H new ATOM 576 N LYS A 34 -22.886 3.627 8.967 1.00 0.00 N ATOM 577 CA LYS A 34 -24.110 3.480 9.784 1.00 0.00 C ATOM 578 C LYS A 34 -24.456 4.810 10.525 1.00 0.00 C ATOM 579 O LYS A 34 -25.624 5.058 10.839 1.00 0.00 O ATOM 580 CB LYS A 34 -23.951 2.280 10.765 1.00 0.00 C ATOM 581 CG LYS A 34 -23.701 0.915 10.055 1.00 0.00 C ATOM 582 CD LYS A 34 -23.219 -0.210 11.019 1.00 0.00 C ATOM 583 CE LYS A 34 -24.277 -0.635 12.052 1.00 0.00 C ATOM 584 NZ LYS A 34 -25.397 -1.360 11.422 1.00 0.00 N ATOM 0 H LYS A 34 -22.090 3.101 9.328 1.00 0.00 H new ATOM 0 HA LYS A 34 -24.953 3.264 9.127 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -23.121 2.484 11.442 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -24.850 2.201 11.377 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -24.622 0.594 9.567 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -22.957 1.054 9.271 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -22.928 -1.080 10.431 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -22.327 0.132 11.545 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -23.813 -1.269 12.808 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -24.658 0.247 12.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -26.081 -1.645 12.152 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -25.866 -0.741 10.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -25.034 -2.206 10.939 1.00 0.00 H new ATOM 598 N GLU A 35 -23.433 5.665 10.781 1.00 0.00 N ATOM 599 CA GLU A 35 -23.651 7.053 11.276 1.00 0.00 C ATOM 600 C GLU A 35 -24.153 7.978 10.137 1.00 0.00 C ATOM 601 O GLU A 35 -24.769 9.012 10.400 1.00 0.00 O ATOM 602 CB GLU A 35 -22.360 7.635 11.938 1.00 0.00 C ATOM 603 CG GLU A 35 -21.913 6.916 13.235 1.00 0.00 C ATOM 604 CD GLU A 35 -22.986 6.898 14.343 1.00 0.00 C ATOM 605 OE1 GLU A 35 -23.113 7.901 15.079 1.00 0.00 O ATOM 606 OE2 GLU A 35 -23.706 5.880 14.485 1.00 0.00 O ATOM 0 H GLU A 35 -22.451 5.420 10.654 1.00 0.00 H new ATOM 0 HA GLU A 35 -24.424 7.009 12.043 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -21.546 7.589 11.215 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -22.527 8.688 12.163 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -21.638 5.889 12.993 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -21.017 7.404 13.619 1.00 0.00 H new ATOM 613 N SER A 36 -23.876 7.593 8.869 1.00 0.00 N ATOM 614 CA SER A 36 -24.400 8.281 7.665 1.00 0.00 C ATOM 615 C SER A 36 -25.773 7.693 7.243 1.00 0.00 C ATOM 616 O SER A 36 -26.461 8.260 6.386 1.00 0.00 O ATOM 617 CB SER A 36 -23.385 8.156 6.499 1.00 0.00 C ATOM 618 OG SER A 36 -22.140 8.772 6.803 1.00 0.00 O ATOM 0 H SER A 36 -23.281 6.794 8.651 1.00 0.00 H new ATOM 0 HA SER A 36 -24.541 9.335 7.906 1.00 0.00 H new ATOM 0 HB2 SER A 36 -23.222 7.102 6.273 1.00 0.00 H new ATOM 0 HB3 SER A 36 -23.805 8.613 5.603 1.00 0.00 H new ATOM 0 HG SER A 36 -21.667 8.239 7.475 1.00 0.00 H new ATOM 624 N GLY A 37 -26.147 6.547 7.851 1.00 0.00 N ATOM 625 CA GLY A 37 -27.396 5.854 7.529 1.00 0.00 C ATOM 626 C GLY A 37 -27.322 5.123 6.191 1.00 0.00 C ATOM 627 O GLY A 37 -28.152 5.336 5.297 1.00 0.00 O ATOM 0 H GLY A 37 -25.592 6.086 8.572 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -27.627 5.139 8.319 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -28.213 6.575 7.502 1.00 0.00 H new ATOM 631 N PHE A 38 -26.293 4.269 6.056 1.00 0.00 N ATOM 632 CA PHE A 38 -26.049 3.455 4.851 1.00 0.00 C ATOM 633 C PHE A 38 -27.031 2.265 4.810 1.00 0.00 C ATOM 634 O PHE A 38 -26.924 1.323 5.614 1.00 0.00 O ATOM 635 CB PHE A 38 -24.567 2.980 4.845 1.00 0.00 C ATOM 636 CG PHE A 38 -24.173 2.045 3.689 1.00 0.00 C ATOM 637 CD1 PHE A 38 -24.431 2.387 2.352 1.00 0.00 C ATOM 638 CD2 PHE A 38 -23.548 0.824 3.943 1.00 0.00 C ATOM 639 CE1 PHE A 38 -24.075 1.531 1.322 1.00 0.00 C ATOM 640 CE2 PHE A 38 -23.196 -0.021 2.910 1.00 0.00 C ATOM 641 CZ PHE A 38 -23.460 0.330 1.603 1.00 0.00 C ATOM 0 H PHE A 38 -25.599 4.122 6.789 1.00 0.00 H new ATOM 0 HA PHE A 38 -26.220 4.052 3.955 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -23.923 3.859 4.813 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -24.364 2.470 5.787 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -24.912 3.327 2.124 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -23.337 0.536 4.962 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -24.280 1.805 0.298 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -22.711 -0.962 3.126 1.00 0.00 H new ATOM 0 HZ PHE A 38 -23.185 -0.337 0.799 1.00 0.00 H new ATOM 651 N ASP A 39 -27.981 2.342 3.859 1.00 0.00 N ATOM 652 CA ASP A 39 -29.011 1.314 3.640 1.00 0.00 C ATOM 653 C ASP A 39 -28.383 0.116 2.883 1.00 0.00 C ATOM 654 O ASP A 39 -28.412 0.053 1.645 1.00 0.00 O ATOM 655 CB ASP A 39 -30.212 1.923 2.848 1.00 0.00 C ATOM 656 CG ASP A 39 -31.434 0.983 2.783 1.00 0.00 C ATOM 657 OD1 ASP A 39 -32.197 0.926 3.771 1.00 0.00 O ATOM 658 OD2 ASP A 39 -31.634 0.295 1.756 1.00 0.00 O ATOM 0 H ASP A 39 -28.054 3.130 3.215 1.00 0.00 H new ATOM 0 HA ASP A 39 -29.391 0.957 4.597 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -30.508 2.862 3.315 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -29.889 2.159 1.834 1.00 0.00 H new ATOM 663 N GLY A 40 -27.739 -0.781 3.647 1.00 0.00 N ATOM 664 CA GLY A 40 -27.076 -1.970 3.103 1.00 0.00 C ATOM 665 C GLY A 40 -26.049 -2.528 4.070 1.00 0.00 C ATOM 666 O GLY A 40 -26.156 -2.315 5.287 1.00 0.00 O ATOM 0 H GLY A 40 -27.665 -0.699 4.661 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -27.821 -2.734 2.882 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -26.590 -1.717 2.161 1.00 0.00 H new ATOM 670 N GLU A 41 -25.047 -3.232 3.513 1.00 0.00 N ATOM 671 CA GLU A 41 -23.981 -3.915 4.270 1.00 0.00 C ATOM 672 C GLU A 41 -22.611 -3.370 3.834 1.00 0.00 C ATOM 673 O GLU A 41 -22.393 -3.075 2.652 1.00 0.00 O ATOM 674 CB GLU A 41 -24.024 -5.475 4.062 1.00 0.00 C ATOM 675 CG GLU A 41 -23.755 -5.999 2.609 1.00 0.00 C ATOM 676 CD GLU A 41 -24.934 -5.808 1.636 1.00 0.00 C ATOM 677 OE1 GLU A 41 -25.024 -4.751 0.979 1.00 0.00 O ATOM 678 OE2 GLU A 41 -25.786 -6.718 1.531 1.00 0.00 O ATOM 0 H GLU A 41 -24.953 -3.345 2.504 1.00 0.00 H new ATOM 0 HA GLU A 41 -24.142 -3.717 5.330 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -23.290 -5.928 4.728 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -25.004 -5.833 4.377 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -22.881 -5.487 2.207 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -23.508 -7.060 2.658 1.00 0.00 H new ATOM 685 N LEU A 42 -21.697 -3.240 4.817 1.00 0.00 N ATOM 686 CA LEU A 42 -20.311 -2.759 4.604 1.00 0.00 C ATOM 687 C LEU A 42 -19.497 -3.638 3.620 1.00 0.00 C ATOM 688 O LEU A 42 -18.499 -3.173 3.071 1.00 0.00 O ATOM 689 CB LEU A 42 -19.536 -2.673 5.938 1.00 0.00 C ATOM 690 CG LEU A 42 -19.383 -4.017 6.758 1.00 0.00 C ATOM 691 CD1 LEU A 42 -18.021 -4.084 7.470 1.00 0.00 C ATOM 692 CD2 LEU A 42 -20.540 -4.203 7.774 1.00 0.00 C ATOM 0 H LEU A 42 -21.899 -3.467 5.791 1.00 0.00 H new ATOM 0 HA LEU A 42 -20.420 -1.768 4.163 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -18.538 -2.287 5.728 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -20.034 -1.941 6.574 1.00 0.00 H new ATOM 0 HG LEU A 42 -19.434 -4.837 6.042 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -17.946 -5.019 8.025 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -17.221 -4.036 6.731 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -17.929 -3.245 8.159 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -20.400 -5.137 8.318 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -20.544 -3.370 8.477 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -21.491 -4.232 7.241 1.00 0.00 H new ATOM 704 N ALA A 43 -19.924 -4.899 3.420 1.00 0.00 N ATOM 705 CA ALA A 43 -19.298 -5.831 2.452 1.00 0.00 C ATOM 706 C ALA A 43 -19.457 -5.324 0.996 1.00 0.00 C ATOM 707 O ALA A 43 -18.698 -5.720 0.106 1.00 0.00 O ATOM 708 CB ALA A 43 -19.922 -7.234 2.614 1.00 0.00 C ATOM 0 H ALA A 43 -20.713 -5.304 3.923 1.00 0.00 H new ATOM 0 HA ALA A 43 -18.230 -5.885 2.661 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -19.463 -7.921 1.903 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -19.750 -7.594 3.629 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -20.994 -7.179 2.425 1.00 0.00 H new ATOM 714 N ASP A 44 -20.462 -4.455 0.776 1.00 0.00 N ATOM 715 CA ASP A 44 -20.780 -3.869 -0.541 1.00 0.00 C ATOM 716 C ASP A 44 -20.461 -2.348 -0.570 1.00 0.00 C ATOM 717 O ASP A 44 -20.564 -1.711 -1.628 1.00 0.00 O ATOM 718 CB ASP A 44 -22.277 -4.148 -0.833 1.00 0.00 C ATOM 719 CG ASP A 44 -22.746 -3.696 -2.227 1.00 0.00 C ATOM 720 OD1 ASP A 44 -22.365 -4.345 -3.230 1.00 0.00 O ATOM 721 OD2 ASP A 44 -23.508 -2.705 -2.330 1.00 0.00 O ATOM 0 H ASP A 44 -21.085 -4.136 1.518 1.00 0.00 H new ATOM 0 HA ASP A 44 -20.163 -4.324 -1.316 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -22.462 -5.217 -0.729 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -22.882 -3.645 -0.078 1.00 0.00 H new ATOM 726 N LEU A 45 -20.041 -1.792 0.598 1.00 0.00 N ATOM 727 CA LEU A 45 -19.753 -0.349 0.781 1.00 0.00 C ATOM 728 C LEU A 45 -18.698 0.140 -0.239 1.00 0.00 C ATOM 729 O LEU A 45 -17.526 -0.256 -0.165 1.00 0.00 O ATOM 730 CB LEU A 45 -19.269 -0.102 2.239 1.00 0.00 C ATOM 731 CG LEU A 45 -18.997 1.380 2.643 1.00 0.00 C ATOM 732 CD1 LEU A 45 -20.259 2.272 2.500 1.00 0.00 C ATOM 733 CD2 LEU A 45 -18.414 1.468 4.072 1.00 0.00 C ATOM 0 H LEU A 45 -19.892 -2.341 1.445 1.00 0.00 H new ATOM 0 HA LEU A 45 -20.666 0.220 0.605 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -20.017 -0.509 2.920 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -18.353 -0.671 2.395 1.00 0.00 H new ATOM 0 HG LEU A 45 -18.254 1.767 1.945 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -20.018 3.294 2.793 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -20.596 2.262 1.463 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -21.051 1.888 3.143 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -18.234 2.512 4.328 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -19.121 1.038 4.781 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -17.475 0.916 4.116 1.00 0.00 H new ATOM 745 N THR A 46 -19.139 0.960 -1.215 1.00 0.00 N ATOM 746 CA THR A 46 -18.262 1.484 -2.270 1.00 0.00 C ATOM 747 C THR A 46 -17.381 2.627 -1.717 1.00 0.00 C ATOM 748 O THR A 46 -17.871 3.489 -0.982 1.00 0.00 O ATOM 749 CB THR A 46 -19.084 1.986 -3.511 1.00 0.00 C ATOM 750 OG1 THR A 46 -19.985 3.048 -3.133 1.00 0.00 O ATOM 751 CG2 THR A 46 -19.878 0.837 -4.190 1.00 0.00 C ATOM 0 H THR A 46 -20.107 1.273 -1.290 1.00 0.00 H new ATOM 0 HA THR A 46 -17.622 0.667 -2.603 1.00 0.00 H new ATOM 0 HB THR A 46 -18.363 2.367 -4.235 1.00 0.00 H new ATOM 0 HG1 THR A 46 -20.486 3.348 -3.920 1.00 0.00 H new ATOM 0 HG21 THR A 46 -20.431 1.231 -5.043 1.00 0.00 H new ATOM 0 HG22 THR A 46 -19.185 0.068 -4.531 1.00 0.00 H new ATOM 0 HG23 THR A 46 -20.576 0.404 -3.473 1.00 0.00 H new ATOM 759 N ASP A 47 -16.093 2.627 -2.108 1.00 0.00 N ATOM 760 CA ASP A 47 -15.079 3.594 -1.630 1.00 0.00 C ATOM 761 C ASP A 47 -15.467 5.030 -2.002 1.00 0.00 C ATOM 762 O ASP A 47 -15.071 5.970 -1.321 1.00 0.00 O ATOM 763 CB ASP A 47 -13.700 3.252 -2.227 1.00 0.00 C ATOM 764 CG ASP A 47 -13.318 1.784 -2.000 1.00 0.00 C ATOM 765 OD1 ASP A 47 -13.746 0.927 -2.820 1.00 0.00 O ATOM 766 OD2 ASP A 47 -12.617 1.474 -1.015 1.00 0.00 O ATOM 0 H ASP A 47 -15.720 1.949 -2.772 1.00 0.00 H new ATOM 0 HA ASP A 47 -15.030 3.524 -0.543 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -13.707 3.463 -3.296 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -12.943 3.896 -1.780 1.00 0.00 H new ATOM 771 N ASP A 48 -16.253 5.180 -3.090 1.00 0.00 N ATOM 772 CA ASP A 48 -16.771 6.487 -3.537 1.00 0.00 C ATOM 773 C ASP A 48 -17.544 7.209 -2.407 1.00 0.00 C ATOM 774 O ASP A 48 -17.454 8.429 -2.266 1.00 0.00 O ATOM 775 CB ASP A 48 -17.694 6.293 -4.762 1.00 0.00 C ATOM 776 CG ASP A 48 -18.186 7.625 -5.370 1.00 0.00 C ATOM 777 OD1 ASP A 48 -17.442 8.229 -6.172 1.00 0.00 O ATOM 778 OD2 ASP A 48 -19.310 8.072 -5.035 1.00 0.00 O ATOM 0 H ASP A 48 -16.544 4.400 -3.680 1.00 0.00 H new ATOM 0 HA ASP A 48 -15.920 7.110 -3.812 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -17.160 5.728 -5.526 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -18.556 5.695 -4.468 1.00 0.00 H new ATOM 783 N ILE A 49 -18.302 6.424 -1.617 1.00 0.00 N ATOM 784 CA ILE A 49 -19.077 6.917 -0.459 1.00 0.00 C ATOM 785 C ILE A 49 -18.148 7.499 0.624 1.00 0.00 C ATOM 786 O ILE A 49 -18.408 8.571 1.170 1.00 0.00 O ATOM 787 CB ILE A 49 -19.957 5.753 0.155 1.00 0.00 C ATOM 788 CG1 ILE A 49 -21.002 5.229 -0.898 1.00 0.00 C ATOM 789 CG2 ILE A 49 -20.656 6.171 1.481 1.00 0.00 C ATOM 790 CD1 ILE A 49 -21.844 4.023 -0.452 1.00 0.00 C ATOM 0 H ILE A 49 -18.395 5.419 -1.765 1.00 0.00 H new ATOM 0 HA ILE A 49 -19.734 7.712 -0.812 1.00 0.00 H new ATOM 0 HB ILE A 49 -19.279 4.937 0.404 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -21.677 6.047 -1.152 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -20.469 4.960 -1.810 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -21.246 5.337 1.860 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -19.902 6.446 2.219 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -21.310 7.023 1.295 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -22.531 3.743 -1.251 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -21.186 3.183 -0.228 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -22.413 4.286 0.440 1.00 0.00 H new ATOM 802 N LEU A 50 -17.058 6.780 0.916 1.00 0.00 N ATOM 803 CA LEU A 50 -16.123 7.153 1.990 1.00 0.00 C ATOM 804 C LEU A 50 -15.350 8.418 1.607 1.00 0.00 C ATOM 805 O LEU A 50 -15.273 9.370 2.384 1.00 0.00 O ATOM 806 CB LEU A 50 -15.135 5.999 2.318 1.00 0.00 C ATOM 807 CG LEU A 50 -15.763 4.690 2.883 1.00 0.00 C ATOM 808 CD1 LEU A 50 -16.794 4.977 3.987 1.00 0.00 C ATOM 809 CD2 LEU A 50 -16.350 3.794 1.786 1.00 0.00 C ATOM 0 H LEU A 50 -16.798 5.928 0.419 1.00 0.00 H new ATOM 0 HA LEU A 50 -16.712 7.351 2.886 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -14.586 5.750 1.410 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -14.406 6.368 3.040 1.00 0.00 H new ATOM 0 HG LEU A 50 -14.944 4.132 3.337 1.00 0.00 H new ATOM 0 HD11 LEU A 50 -17.207 4.037 4.353 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -16.310 5.505 4.809 1.00 0.00 H new ATOM 0 HD13 LEU A 50 -17.597 5.593 3.583 1.00 0.00 H new ATOM 0 HD21 LEU A 50 -16.774 2.897 2.237 1.00 0.00 H new ATOM 0 HD22 LEU A 50 -17.131 4.336 1.253 1.00 0.00 H new ATOM 0 HD23 LEU A 50 -15.563 3.512 1.087 1.00 0.00 H new ATOM 821 N ILE A 51 -14.820 8.427 0.379 1.00 0.00 N ATOM 822 CA ILE A 51 -14.056 9.565 -0.145 1.00 0.00 C ATOM 823 C ILE A 51 -14.941 10.827 -0.178 1.00 0.00 C ATOM 824 O ILE A 51 -14.513 11.885 0.273 1.00 0.00 O ATOM 825 CB ILE A 51 -13.388 9.229 -1.553 1.00 0.00 C ATOM 826 CG1 ILE A 51 -12.068 8.386 -1.364 1.00 0.00 C ATOM 827 CG2 ILE A 51 -13.078 10.500 -2.389 1.00 0.00 C ATOM 828 CD1 ILE A 51 -12.192 7.078 -0.600 1.00 0.00 C ATOM 0 H ILE A 51 -14.908 7.650 -0.277 1.00 0.00 H new ATOM 0 HA ILE A 51 -13.224 9.771 0.529 1.00 0.00 H new ATOM 0 HB ILE A 51 -14.121 8.641 -2.105 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -11.662 8.165 -2.351 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -11.337 9.011 -0.851 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -12.625 10.210 -3.337 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -14.003 11.044 -2.580 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -12.389 11.139 -1.837 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -11.216 6.597 -0.541 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -12.560 7.278 0.406 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -12.890 6.419 -1.117 1.00 0.00 H new ATOM 840 N TYR A 52 -16.203 10.667 -0.608 1.00 0.00 N ATOM 841 CA TYR A 52 -17.172 11.776 -0.703 1.00 0.00 C ATOM 842 C TYR A 52 -17.504 12.344 0.701 1.00 0.00 C ATOM 843 O TYR A 52 -17.313 13.538 0.956 1.00 0.00 O ATOM 844 CB TYR A 52 -18.470 11.301 -1.418 1.00 0.00 C ATOM 845 CG TYR A 52 -19.429 12.445 -1.810 1.00 0.00 C ATOM 846 CD1 TYR A 52 -19.256 13.128 -3.017 1.00 0.00 C ATOM 847 CD2 TYR A 52 -20.484 12.850 -0.978 1.00 0.00 C ATOM 848 CE1 TYR A 52 -20.095 14.156 -3.383 1.00 0.00 C ATOM 849 CE2 TYR A 52 -21.326 13.882 -1.347 1.00 0.00 C ATOM 850 CZ TYR A 52 -21.126 14.531 -2.549 1.00 0.00 C ATOM 851 OH TYR A 52 -21.965 15.556 -2.925 1.00 0.00 O ATOM 0 H TYR A 52 -16.582 9.766 -0.900 1.00 0.00 H new ATOM 0 HA TYR A 52 -16.720 12.573 -1.293 1.00 0.00 H new ATOM 0 HB2 TYR A 52 -18.195 10.748 -2.316 1.00 0.00 H new ATOM 0 HB3 TYR A 52 -18.998 10.606 -0.765 1.00 0.00 H new ATOM 0 HD1 TYR A 52 -18.448 12.844 -3.675 1.00 0.00 H new ATOM 0 HD2 TYR A 52 -20.640 12.348 -0.035 1.00 0.00 H new ATOM 0 HE1 TYR A 52 -19.946 14.668 -4.322 1.00 0.00 H new ATOM 0 HE2 TYR A 52 -22.137 14.179 -0.698 1.00 0.00 H new ATOM 0 HH TYR A 52 -22.640 15.698 -2.229 1.00 0.00 H new ATOM 861 N HIS A 53 -17.947 11.445 1.613 1.00 0.00 N ATOM 862 CA HIS A 53 -18.506 11.818 2.942 1.00 0.00 C ATOM 863 C HIS A 53 -17.440 12.442 3.855 1.00 0.00 C ATOM 864 O HIS A 53 -17.706 13.413 4.578 1.00 0.00 O ATOM 865 CB HIS A 53 -19.175 10.597 3.659 1.00 0.00 C ATOM 866 CG HIS A 53 -20.477 10.127 3.039 1.00 0.00 C ATOM 867 ND1 HIS A 53 -21.421 9.406 3.740 1.00 0.00 N ATOM 868 CD2 HIS A 53 -20.964 10.255 1.780 1.00 0.00 C ATOM 869 CE1 HIS A 53 -22.430 9.116 2.940 1.00 0.00 C ATOM 870 NE2 HIS A 53 -22.180 9.620 1.748 1.00 0.00 N ATOM 0 H HIS A 53 -17.928 10.438 1.451 1.00 0.00 H new ATOM 0 HA HIS A 53 -19.276 12.566 2.750 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -18.470 9.766 3.662 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -19.360 10.862 4.700 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -21.350 9.139 4.722 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -20.484 10.762 0.956 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -23.313 8.559 3.216 1.00 0.00 H new ATOM 879 N LEU A 54 -16.235 11.877 3.804 1.00 0.00 N ATOM 880 CA LEU A 54 -15.096 12.356 4.597 1.00 0.00 C ATOM 881 C LEU A 54 -14.492 13.623 3.971 1.00 0.00 C ATOM 882 O LEU A 54 -13.862 14.392 4.672 1.00 0.00 O ATOM 883 CB LEU A 54 -14.032 11.241 4.811 1.00 0.00 C ATOM 884 CG LEU A 54 -14.385 10.134 5.860 1.00 0.00 C ATOM 885 CD1 LEU A 54 -14.524 10.717 7.278 1.00 0.00 C ATOM 886 CD2 LEU A 54 -15.632 9.332 5.463 1.00 0.00 C ATOM 0 H LEU A 54 -16.017 11.075 3.213 1.00 0.00 H new ATOM 0 HA LEU A 54 -15.464 12.623 5.588 1.00 0.00 H new ATOM 0 HB2 LEU A 54 -13.847 10.757 3.852 1.00 0.00 H new ATOM 0 HB3 LEU A 54 -13.098 11.714 5.114 1.00 0.00 H new ATOM 0 HG LEU A 54 -13.547 9.437 5.869 1.00 0.00 H new ATOM 0 HD11 LEU A 54 -14.769 9.918 7.978 1.00 0.00 H new ATOM 0 HD12 LEU A 54 -13.584 11.182 7.574 1.00 0.00 H new ATOM 0 HD13 LEU A 54 -15.318 11.464 7.288 1.00 0.00 H new ATOM 0 HD21 LEU A 54 -15.836 8.577 6.222 1.00 0.00 H new ATOM 0 HD22 LEU A 54 -16.486 10.004 5.382 1.00 0.00 H new ATOM 0 HD23 LEU A 54 -15.461 8.845 4.503 1.00 0.00 H new ATOM 898 N LYS A 55 -14.661 13.821 2.654 1.00 0.00 N ATOM 899 CA LYS A 55 -14.308 15.103 1.992 1.00 0.00 C ATOM 900 C LYS A 55 -15.312 16.229 2.330 1.00 0.00 C ATOM 901 O LYS A 55 -14.967 17.401 2.209 1.00 0.00 O ATOM 902 CB LYS A 55 -14.187 14.913 0.451 1.00 0.00 C ATOM 903 CG LYS A 55 -12.744 14.673 -0.078 1.00 0.00 C ATOM 904 CD LYS A 55 -12.665 14.024 -1.502 1.00 0.00 C ATOM 905 CE LYS A 55 -13.957 14.152 -2.338 1.00 0.00 C ATOM 906 NZ LYS A 55 -13.796 13.607 -3.699 1.00 0.00 N ATOM 0 H LYS A 55 -15.039 13.116 2.021 1.00 0.00 H new ATOM 0 HA LYS A 55 -13.338 15.411 2.382 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -14.810 14.069 0.156 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -14.594 15.797 -0.041 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -12.217 15.627 -0.099 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -12.215 14.032 0.628 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -11.845 14.485 -2.052 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -12.422 12.967 -1.393 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -14.768 13.628 -1.832 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -14.245 15.201 -2.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -14.084 14.323 -4.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -12.800 13.352 -3.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -14.391 12.761 -3.807 1.00 0.00 H new ATOM 920 N MET A 56 -16.563 15.871 2.698 1.00 0.00 N ATOM 921 CA MET A 56 -17.577 16.872 3.122 1.00 0.00 C ATOM 922 C MET A 56 -17.105 17.626 4.391 1.00 0.00 C ATOM 923 O MET A 56 -17.279 18.844 4.496 1.00 0.00 O ATOM 924 CB MET A 56 -18.972 16.229 3.383 1.00 0.00 C ATOM 925 CG MET A 56 -19.607 15.520 2.172 1.00 0.00 C ATOM 926 SD MET A 56 -21.340 15.054 2.445 1.00 0.00 S ATOM 927 CE MET A 56 -21.263 14.131 3.984 1.00 0.00 C ATOM 0 H MET A 56 -16.896 14.907 2.711 1.00 0.00 H new ATOM 0 HA MET A 56 -17.684 17.577 2.298 1.00 0.00 H new ATOM 0 HB2 MET A 56 -18.875 15.509 4.195 1.00 0.00 H new ATOM 0 HB3 MET A 56 -19.654 17.007 3.726 1.00 0.00 H new ATOM 0 HG2 MET A 56 -19.546 16.175 1.303 1.00 0.00 H new ATOM 0 HG3 MET A 56 -19.029 14.626 1.939 1.00 0.00 H new ATOM 0 HE1 MET A 56 -21.888 13.241 3.906 1.00 0.00 H new ATOM 0 HE2 MET A 56 -20.232 13.835 4.180 1.00 0.00 H new ATOM 0 HE3 MET A 56 -21.622 14.756 4.801 1.00 0.00 H new