USER MOD reduce.3.24.130724 H: found=0, std=0, add=550, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 553 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 26 GLN : amide:sc= -0.171 K(o=-0.17,f=0.77) USER MOD Set 1.2: A 30 SER OG : rot -160:sc= 0 USER MOD Single : A 1 ASP N :NH3+ -174:sc= 0.148 (180deg=0.0907) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot -11:sc= -0.771 USER MOD Single : A 7 LYS NZ :NH3+ -146:sc= 1.27 (180deg=0.982) USER MOD Single : A 10 ASN : amide:sc= -3.12! K(o=-3.1!,f=-1) USER MOD Single : A 11 THR OG1 : rot 151:sc= -0.615 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc=-0.00977 USER MOD Single : A 24 GLN : amide:sc= 0.0244 K(o=0.024,f=-0.92) USER MOD Single : A 25 MET CE :methyl -166:sc= -2.15! (180deg=-2.55) USER MOD Single : A 27 THR OG1 : rot 70:sc= 0.0129 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 CYS SG : rot -30:sc= -1.99 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 ASN : amide:sc= -0.45 K(o=-0.45,f=-7.9!) USER MOD Single : A 53 SER OG : rot 150:sc= 0 USER MOD Single : A 54 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0245) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 THR OG1 : rot 180:sc= 0 USER MOD Single : B 63 SER OG : rot 180:sc= 0 USER MOD Single : B 64 HIS : no HD1:sc= -0.432 X(o=-0.43,f=-0.54) USER MOD Single : B 71 HIS : no HD1:sc= -6.16! K(o=-6.2!,f=-2.9) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -3.545 13.204 -1.677 1.00 0.00 N ATOM 2 CA ASP A 1 -3.807 13.290 -0.215 1.00 0.00 C ATOM 3 C ASP A 1 -4.387 11.983 0.319 1.00 0.00 C ATOM 4 O ASP A 1 -4.102 11.583 1.448 1.00 0.00 O ATOM 5 CB ASP A 1 -4.783 14.441 0.042 1.00 0.00 C ATOM 6 CG ASP A 1 -4.132 15.800 -0.122 1.00 0.00 C ATOM 7 OD1 ASP A 1 -3.119 15.890 -0.846 1.00 0.00 O ATOM 8 OD2 ASP A 1 -4.637 16.776 0.473 1.00 0.00 O ATOM 0 H1 ASP A 1 -3.058 14.067 -1.994 1.00 0.00 H new ATOM 0 H2 ASP A 1 -2.947 12.377 -1.874 1.00 0.00 H new ATOM 0 H3 ASP A 1 -4.447 13.108 -2.186 1.00 0.00 H new ATOM 0 HA ASP A 1 -2.866 13.471 0.305 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -5.625 14.360 -0.645 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -5.185 14.354 1.051 1.00 0.00 H new ATOM 15 N VAL A 2 -5.201 11.325 -0.499 1.00 0.00 N ATOM 16 CA VAL A 2 -5.821 10.064 -0.109 1.00 0.00 C ATOM 17 C VAL A 2 -4.769 9.015 0.230 1.00 0.00 C ATOM 18 O VAL A 2 -4.089 8.496 -0.655 1.00 0.00 O ATOM 19 CB VAL A 2 -6.734 9.517 -1.224 1.00 0.00 C ATOM 20 CG1 VAL A 2 -7.476 8.274 -0.752 1.00 0.00 C ATOM 21 CG2 VAL A 2 -7.713 10.586 -1.684 1.00 0.00 C ATOM 0 H VAL A 2 -5.447 11.644 -1.436 1.00 0.00 H new ATOM 0 HA VAL A 2 -6.424 10.270 0.776 1.00 0.00 H new ATOM 0 HB VAL A 2 -6.109 9.237 -2.072 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.114 7.905 -1.555 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -6.756 7.503 -0.477 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.089 8.523 0.114 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -8.349 10.182 -2.471 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -8.331 10.899 -0.843 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -7.161 11.444 -2.068 1.00 0.00 H new ATOM 31 N MET A 3 -4.645 8.701 1.515 1.00 0.00 N ATOM 32 CA MET A 3 -3.679 7.707 1.967 1.00 0.00 C ATOM 33 C MET A 3 -4.181 6.299 1.666 1.00 0.00 C ATOM 34 O MET A 3 -5.382 6.085 1.499 1.00 0.00 O ATOM 35 CB MET A 3 -3.420 7.863 3.466 1.00 0.00 C ATOM 36 CG MET A 3 -3.158 9.300 3.889 1.00 0.00 C ATOM 37 SD MET A 3 -2.222 9.412 5.426 1.00 0.00 S ATOM 38 CE MET A 3 -1.274 10.904 5.134 1.00 0.00 C ATOM 0 H MET A 3 -5.201 9.120 2.261 1.00 0.00 H new ATOM 0 HA MET A 3 -2.744 7.866 1.430 1.00 0.00 H new ATOM 0 HB2 MET A 3 -4.279 7.481 4.017 1.00 0.00 H new ATOM 0 HB3 MET A 3 -2.564 7.249 3.745 1.00 0.00 H new ATOM 0 HG2 MET A 3 -2.612 9.814 3.098 1.00 0.00 H new ATOM 0 HG3 MET A 3 -4.109 9.819 4.009 1.00 0.00 H new ATOM 0 HE1 MET A 3 -0.642 11.109 5.998 1.00 0.00 H new ATOM 0 HE2 MET A 3 -0.649 10.771 4.251 1.00 0.00 H new ATOM 0 HE3 MET A 3 -1.953 11.741 4.975 1.00 0.00 H new ATOM 48 N TRP A 4 -3.261 5.342 1.587 1.00 0.00 N ATOM 49 CA TRP A 4 -3.635 3.962 1.294 1.00 0.00 C ATOM 50 C TRP A 4 -2.788 2.964 2.074 1.00 0.00 C ATOM 51 O TRP A 4 -1.574 2.879 1.885 1.00 0.00 O ATOM 52 CB TRP A 4 -3.501 3.685 -0.202 1.00 0.00 C ATOM 53 CG TRP A 4 -4.578 4.321 -1.019 1.00 0.00 C ATOM 54 CD1 TRP A 4 -4.632 5.618 -1.431 1.00 0.00 C ATOM 55 CD2 TRP A 4 -5.757 3.687 -1.521 1.00 0.00 C ATOM 56 NE1 TRP A 4 -5.775 5.833 -2.164 1.00 0.00 N ATOM 57 CE2 TRP A 4 -6.483 4.661 -2.233 1.00 0.00 C ATOM 58 CE3 TRP A 4 -6.270 2.390 -1.440 1.00 0.00 C ATOM 59 CZ2 TRP A 4 -7.693 4.378 -2.858 1.00 0.00 C ATOM 60 CZ3 TRP A 4 -7.470 2.110 -2.061 1.00 0.00 C ATOM 61 CH2 TRP A 4 -8.170 3.099 -2.762 1.00 0.00 C ATOM 0 H TRP A 4 -2.261 5.494 1.720 1.00 0.00 H new ATOM 0 HA TRP A 4 -4.673 3.836 1.602 1.00 0.00 H new ATOM 0 HB2 TRP A 4 -2.532 4.046 -0.546 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -3.517 2.608 -0.368 1.00 0.00 H new ATOM 0 HD1 TRP A 4 -3.886 6.368 -1.214 1.00 0.00 H new ATOM 0 HE1 TRP A 4 -6.051 6.719 -2.587 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -5.737 1.621 -0.901 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -8.236 5.139 -3.399 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -7.876 1.111 -2.005 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -9.107 2.847 -3.237 1.00 0.00 H new ATOM 72 N GLU A 5 -3.444 2.197 2.935 1.00 0.00 N ATOM 73 CA GLU A 5 -2.769 1.183 3.735 1.00 0.00 C ATOM 74 C GLU A 5 -2.303 0.035 2.847 1.00 0.00 C ATOM 75 O GLU A 5 -2.721 -0.075 1.696 1.00 0.00 O ATOM 76 CB GLU A 5 -3.714 0.656 4.819 1.00 0.00 C ATOM 77 CG GLU A 5 -3.090 0.612 6.203 1.00 0.00 C ATOM 78 CD GLU A 5 -4.100 0.859 7.307 1.00 0.00 C ATOM 79 OE1 GLU A 5 -5.225 0.324 7.212 1.00 0.00 O ATOM 80 OE2 GLU A 5 -3.766 1.587 8.264 1.00 0.00 O ATOM 0 H GLU A 5 -4.449 2.259 3.098 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.899 1.634 4.211 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -4.603 1.285 4.851 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -4.043 -0.347 4.546 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.621 -0.360 6.355 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -2.300 1.360 6.265 1.00 0.00 H new ATOM 87 N TYR A 6 -1.442 -0.820 3.387 1.00 0.00 N ATOM 88 CA TYR A 6 -0.936 -1.964 2.634 1.00 0.00 C ATOM 89 C TYR A 6 -0.388 -3.040 3.571 1.00 0.00 C ATOM 90 O TYR A 6 0.408 -2.756 4.465 1.00 0.00 O ATOM 91 CB TYR A 6 0.139 -1.523 1.626 1.00 0.00 C ATOM 92 CG TYR A 6 1.549 -1.474 2.181 1.00 0.00 C ATOM 93 CD1 TYR A 6 2.263 -2.641 2.422 1.00 0.00 C ATOM 94 CD2 TYR A 6 2.165 -0.260 2.456 1.00 0.00 C ATOM 95 CE1 TYR A 6 3.549 -2.600 2.923 1.00 0.00 C ATOM 96 CE2 TYR A 6 3.453 -0.212 2.957 1.00 0.00 C ATOM 97 CZ TYR A 6 4.140 -1.384 3.189 1.00 0.00 C ATOM 98 OH TYR A 6 5.422 -1.340 3.687 1.00 0.00 O ATOM 0 H TYR A 6 -1.081 -0.745 4.338 1.00 0.00 H new ATOM 0 HA TYR A 6 -1.770 -2.394 2.079 1.00 0.00 H new ATOM 0 HB2 TYR A 6 0.122 -2.205 0.776 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -0.122 -0.535 1.247 1.00 0.00 H new ATOM 0 HD1 TYR A 6 1.804 -3.596 2.214 1.00 0.00 H new ATOM 0 HD2 TYR A 6 1.630 0.661 2.276 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.089 -3.517 3.106 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.919 0.740 3.166 1.00 0.00 H new ATOM 0 HH TYR A 6 5.700 -2.241 3.955 1.00 0.00 H new ATOM 108 N LYS A 7 -0.820 -4.277 3.349 1.00 0.00 N ATOM 109 CA LYS A 7 -0.378 -5.405 4.158 1.00 0.00 C ATOM 110 C LYS A 7 0.313 -6.444 3.279 1.00 0.00 C ATOM 111 O LYS A 7 -0.280 -6.963 2.334 1.00 0.00 O ATOM 112 CB LYS A 7 -1.575 -6.031 4.883 1.00 0.00 C ATOM 113 CG LYS A 7 -1.216 -7.202 5.779 1.00 0.00 C ATOM 114 CD LYS A 7 -2.174 -7.303 6.956 1.00 0.00 C ATOM 115 CE LYS A 7 -3.284 -8.305 6.687 1.00 0.00 C ATOM 116 NZ LYS A 7 -4.180 -8.472 7.865 1.00 0.00 N ATOM 0 H LYS A 7 -1.479 -4.524 2.611 1.00 0.00 H new ATOM 0 HA LYS A 7 0.335 -5.049 4.902 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.063 -5.264 5.484 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.301 -6.364 4.141 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.244 -8.127 5.203 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -0.196 -7.085 6.145 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -1.624 -7.599 7.849 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.608 -6.324 7.158 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.870 -7.976 5.829 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.847 -9.268 6.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.512 -9.456 7.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.657 -8.241 8.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.997 -7.835 7.773 1.00 0.00 H new ATOM 130 N TRP A 8 1.574 -6.734 3.587 1.00 0.00 N ATOM 131 CA TRP A 8 2.345 -7.701 2.814 1.00 0.00 C ATOM 132 C TRP A 8 1.646 -9.055 2.779 1.00 0.00 C ATOM 133 O TRP A 8 1.424 -9.624 1.710 1.00 0.00 O ATOM 134 CB TRP A 8 3.746 -7.864 3.408 1.00 0.00 C ATOM 135 CG TRP A 8 4.625 -6.664 3.225 1.00 0.00 C ATOM 136 CD1 TRP A 8 5.107 -5.846 4.206 1.00 0.00 C ATOM 137 CD2 TRP A 8 5.134 -6.150 1.989 1.00 0.00 C ATOM 138 NE1 TRP A 8 5.884 -4.856 3.657 1.00 0.00 N ATOM 139 CE2 TRP A 8 5.915 -5.020 2.298 1.00 0.00 C ATOM 140 CE3 TRP A 8 5.007 -6.534 0.651 1.00 0.00 C ATOM 141 CZ2 TRP A 8 6.566 -4.272 1.320 1.00 0.00 C ATOM 142 CZ3 TRP A 8 5.654 -5.791 -0.320 1.00 0.00 C ATOM 143 CH2 TRP A 8 6.425 -4.672 0.020 1.00 0.00 C ATOM 0 H TRP A 8 2.082 -6.314 4.365 1.00 0.00 H new ATOM 0 HA TRP A 8 2.427 -7.323 1.795 1.00 0.00 H new ATOM 0 HB2 TRP A 8 3.656 -8.078 4.473 1.00 0.00 H new ATOM 0 HB3 TRP A 8 4.227 -8.728 2.949 1.00 0.00 H new ATOM 0 HD1 TRP A 8 4.906 -5.961 5.261 1.00 0.00 H new ATOM 0 HE1 TRP A 8 6.360 -4.119 4.177 1.00 0.00 H new ATOM 0 HE3 TRP A 8 4.414 -7.395 0.380 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 7.160 -3.408 1.579 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 5.563 -6.078 -1.357 1.00 0.00 H new ATOM 0 HH2 TRP A 8 6.919 -4.113 -0.761 1.00 0.00 H new ATOM 154 N GLU A 9 1.304 -9.564 3.955 1.00 0.00 N ATOM 155 CA GLU A 9 0.633 -10.854 4.063 1.00 0.00 C ATOM 156 C GLU A 9 -0.869 -10.708 3.846 1.00 0.00 C ATOM 157 O GLU A 9 -1.365 -9.616 3.572 1.00 0.00 O ATOM 158 CB GLU A 9 0.905 -11.481 5.434 1.00 0.00 C ATOM 159 CG GLU A 9 1.901 -12.629 5.392 1.00 0.00 C ATOM 160 CD GLU A 9 1.511 -13.703 4.396 1.00 0.00 C ATOM 161 OE1 GLU A 9 0.454 -14.339 4.591 1.00 0.00 O ATOM 162 OE2 GLU A 9 2.264 -13.909 3.421 1.00 0.00 O ATOM 0 H GLU A 9 1.480 -9.104 4.848 1.00 0.00 H new ATOM 0 HA GLU A 9 1.031 -11.508 3.287 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.279 -10.711 6.108 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -0.035 -11.842 5.852 1.00 0.00 H new ATOM 0 HG2 GLU A 9 2.887 -12.241 5.135 1.00 0.00 H new ATOM 0 HG3 GLU A 9 1.982 -13.072 6.385 1.00 0.00 H new ATOM 169 N ASN A 10 -1.586 -11.818 3.973 1.00 0.00 N ATOM 170 CA ASN A 10 -3.033 -11.818 3.797 1.00 0.00 C ATOM 171 C ASN A 10 -3.714 -12.505 4.975 1.00 0.00 C ATOM 172 O ASN A 10 -4.708 -13.212 4.807 1.00 0.00 O ATOM 173 CB ASN A 10 -3.412 -12.517 2.491 1.00 0.00 C ATOM 174 CG ASN A 10 -2.686 -11.939 1.291 1.00 0.00 C ATOM 175 OD1 ASN A 10 -2.242 -12.673 0.408 1.00 0.00 O ATOM 176 ND2 ASN A 10 -2.559 -10.617 1.252 1.00 0.00 N ATOM 0 H ASN A 10 -1.189 -12.730 4.197 1.00 0.00 H new ATOM 0 HA ASN A 10 -3.373 -10.783 3.752 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -3.184 -13.580 2.572 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -4.488 -12.432 2.336 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -2.079 -10.174 0.469 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -2.942 -10.045 2.005 1.00 0.00 H new ATOM 183 N THR A 11 -3.169 -12.289 6.167 1.00 0.00 N ATOM 184 CA THR A 11 -3.717 -12.883 7.380 1.00 0.00 C ATOM 185 C THR A 11 -4.739 -11.950 8.023 1.00 0.00 C ATOM 186 O THR A 11 -5.174 -10.974 7.414 1.00 0.00 O ATOM 187 CB THR A 11 -2.598 -13.196 8.377 1.00 0.00 C ATOM 188 OG1 THR A 11 -2.293 -12.058 9.166 1.00 0.00 O ATOM 189 CG2 THR A 11 -1.315 -13.651 7.719 1.00 0.00 C ATOM 0 H THR A 11 -2.346 -11.706 6.319 1.00 0.00 H new ATOM 0 HA THR A 11 -4.216 -13.813 7.106 1.00 0.00 H new ATOM 0 HB THR A 11 -2.982 -14.012 8.989 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.964 -12.347 10.043 1.00 0.00 H new ATOM 0 HG21 THR A 11 -0.566 -13.855 8.484 1.00 0.00 H new ATOM 0 HG22 THR A 11 -1.503 -14.558 7.144 1.00 0.00 H new ATOM 0 HG23 THR A 11 -0.950 -12.869 7.054 1.00 0.00 H new ATOM 197 N GLY A 12 -5.108 -12.254 9.263 1.00 0.00 N ATOM 198 CA GLY A 12 -6.067 -11.430 9.972 1.00 0.00 C ATOM 199 C GLY A 12 -5.398 -10.400 10.864 1.00 0.00 C ATOM 200 O GLY A 12 -6.050 -9.476 11.350 1.00 0.00 O ATOM 0 H GLY A 12 -4.760 -13.056 9.789 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.708 -10.921 9.252 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.712 -12.067 10.578 1.00 0.00 H new ATOM 204 N ASP A 13 -4.093 -10.558 11.083 1.00 0.00 N ATOM 205 CA ASP A 13 -3.345 -9.633 11.926 1.00 0.00 C ATOM 206 C ASP A 13 -1.966 -9.320 11.341 1.00 0.00 C ATOM 207 O ASP A 13 -1.126 -8.721 12.012 1.00 0.00 O ATOM 208 CB ASP A 13 -3.192 -10.209 13.334 1.00 0.00 C ATOM 209 CG ASP A 13 -3.356 -9.155 14.411 1.00 0.00 C ATOM 210 OD1 ASP A 13 -3.121 -7.964 14.117 1.00 0.00 O ATOM 211 OD2 ASP A 13 -3.718 -9.520 15.549 1.00 0.00 O ATOM 0 H ASP A 13 -3.536 -11.316 10.689 1.00 0.00 H new ATOM 0 HA ASP A 13 -3.909 -8.701 11.972 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -3.931 -10.996 13.484 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -2.210 -10.672 13.429 1.00 0.00 H new ATOM 216 N ALA A 14 -1.734 -9.722 10.090 1.00 0.00 N ATOM 217 CA ALA A 14 -0.454 -9.472 9.433 1.00 0.00 C ATOM 218 C ALA A 14 -0.017 -8.019 9.610 1.00 0.00 C ATOM 219 O ALA A 14 -0.805 -7.174 10.033 1.00 0.00 O ATOM 220 CB ALA A 14 -0.545 -9.818 7.952 1.00 0.00 C ATOM 0 H ALA A 14 -2.414 -10.220 9.515 1.00 0.00 H new ATOM 0 HA ALA A 14 0.296 -10.110 9.901 1.00 0.00 H new ATOM 0 HB1 ALA A 14 0.416 -9.627 7.474 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -0.803 -10.871 7.840 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -1.313 -9.204 7.481 1.00 0.00 H new ATOM 226 N GLU A 15 1.240 -7.735 9.282 1.00 0.00 N ATOM 227 CA GLU A 15 1.774 -6.381 9.403 1.00 0.00 C ATOM 228 C GLU A 15 0.846 -5.370 8.744 1.00 0.00 C ATOM 229 O GLU A 15 0.362 -5.584 7.633 1.00 0.00 O ATOM 230 CB GLU A 15 3.169 -6.288 8.779 1.00 0.00 C ATOM 231 CG GLU A 15 3.360 -7.173 7.558 1.00 0.00 C ATOM 232 CD GLU A 15 4.146 -8.432 7.867 1.00 0.00 C ATOM 233 OE1 GLU A 15 4.002 -8.962 8.990 1.00 0.00 O ATOM 234 OE2 GLU A 15 4.907 -8.888 6.988 1.00 0.00 O ATOM 0 H GLU A 15 1.907 -8.422 8.931 1.00 0.00 H new ATOM 0 HA GLU A 15 1.848 -6.148 10.465 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.362 -5.253 8.498 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.911 -6.558 9.531 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.384 -7.448 7.157 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.876 -6.608 6.782 1.00 0.00 H new ATOM 241 N LEU A 16 0.598 -4.273 9.440 1.00 0.00 N ATOM 242 CA LEU A 16 -0.281 -3.226 8.930 1.00 0.00 C ATOM 243 C LEU A 16 0.490 -1.935 8.676 1.00 0.00 C ATOM 244 O LEU A 16 0.885 -1.240 9.612 1.00 0.00 O ATOM 245 CB LEU A 16 -1.424 -2.969 9.915 1.00 0.00 C ATOM 246 CG LEU A 16 -2.823 -2.964 9.297 1.00 0.00 C ATOM 247 CD1 LEU A 16 -2.991 -1.775 8.365 1.00 0.00 C ATOM 248 CD2 LEU A 16 -3.081 -4.266 8.554 1.00 0.00 C ATOM 0 H LEU A 16 0.992 -4.081 10.361 1.00 0.00 H new ATOM 0 HA LEU A 16 -0.696 -3.567 7.981 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.390 -3.731 10.694 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.255 -2.008 10.401 1.00 0.00 H new ATOM 0 HG LEU A 16 -3.554 -2.875 10.101 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -3.992 -1.788 7.935 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.849 -0.851 8.925 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.252 -1.832 7.566 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -4.081 -4.246 8.120 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -2.344 -4.384 7.760 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.004 -5.103 9.248 1.00 0.00 H new ATOM 260 N TYR A 17 0.692 -1.616 7.402 1.00 0.00 N ATOM 261 CA TYR A 17 1.406 -0.405 7.018 1.00 0.00 C ATOM 262 C TYR A 17 0.658 0.329 5.910 1.00 0.00 C ATOM 263 O TYR A 17 -0.509 0.046 5.645 1.00 0.00 O ATOM 264 CB TYR A 17 2.825 -0.742 6.554 1.00 0.00 C ATOM 265 CG TYR A 17 3.663 -1.434 7.602 1.00 0.00 C ATOM 266 CD1 TYR A 17 3.950 -0.811 8.809 1.00 0.00 C ATOM 267 CD2 TYR A 17 4.172 -2.706 7.381 1.00 0.00 C ATOM 268 CE1 TYR A 17 4.721 -1.438 9.768 1.00 0.00 C ATOM 269 CE2 TYR A 17 4.944 -3.340 8.335 1.00 0.00 C ATOM 270 CZ TYR A 17 5.216 -2.701 9.527 1.00 0.00 C ATOM 271 OH TYR A 17 5.984 -3.329 10.481 1.00 0.00 O ATOM 0 H TYR A 17 0.370 -2.181 6.616 1.00 0.00 H new ATOM 0 HA TYR A 17 1.467 0.245 7.891 1.00 0.00 H new ATOM 0 HB2 TYR A 17 2.766 -1.379 5.671 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.326 0.178 6.251 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.564 0.179 9.001 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.961 -3.208 6.448 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.935 -0.941 10.702 1.00 0.00 H new ATOM 0 HE2 TYR A 17 5.332 -4.330 8.149 1.00 0.00 H new ATOM 0 HH TYR A 17 6.253 -4.213 10.155 1.00 0.00 H new ATOM 281 N GLY A 18 1.340 1.263 5.258 1.00 0.00 N ATOM 282 CA GLY A 18 0.731 2.011 4.185 1.00 0.00 C ATOM 283 C GLY A 18 0.147 3.354 4.608 1.00 0.00 C ATOM 284 O GLY A 18 -0.661 3.920 3.872 1.00 0.00 O ATOM 0 H GLY A 18 2.308 1.513 5.458 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.476 2.181 3.408 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.061 1.408 3.741 1.00 0.00 H new ATOM 288 N PRO A 19 0.532 3.920 5.771 1.00 0.00 N ATOM 289 CA PRO A 19 0.009 5.217 6.202 1.00 0.00 C ATOM 290 C PRO A 19 0.671 6.366 5.449 1.00 0.00 C ATOM 291 O PRO A 19 1.177 7.312 6.053 1.00 0.00 O ATOM 292 CB PRO A 19 0.373 5.263 7.684 1.00 0.00 C ATOM 293 CG PRO A 19 1.615 4.451 7.787 1.00 0.00 C ATOM 294 CD PRO A 19 1.501 3.370 6.742 1.00 0.00 C ATOM 0 HA PRO A 19 -1.059 5.324 6.013 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.539 6.286 8.021 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.424 4.849 8.302 1.00 0.00 H new ATOM 0 HG2 PRO A 19 2.498 5.067 7.615 1.00 0.00 H new ATOM 0 HG3 PRO A 19 1.716 4.020 8.783 1.00 0.00 H new ATOM 0 HD2 PRO A 19 2.463 3.163 6.274 1.00 0.00 H new ATOM 0 HD3 PRO A 19 1.148 2.433 7.173 1.00 0.00 H new ATOM 302 N PHE A 20 0.671 6.267 4.123 1.00 0.00 N ATOM 303 CA PHE A 20 1.276 7.284 3.273 1.00 0.00 C ATOM 304 C PHE A 20 0.282 7.762 2.222 1.00 0.00 C ATOM 305 O PHE A 20 -0.758 7.139 2.010 1.00 0.00 O ATOM 306 CB PHE A 20 2.530 6.728 2.592 1.00 0.00 C ATOM 307 CG PHE A 20 3.257 5.697 3.412 1.00 0.00 C ATOM 308 CD1 PHE A 20 2.896 4.360 3.344 1.00 0.00 C ATOM 309 CD2 PHE A 20 4.301 6.064 4.247 1.00 0.00 C ATOM 310 CE1 PHE A 20 3.563 3.410 4.095 1.00 0.00 C ATOM 311 CE2 PHE A 20 4.969 5.117 5.000 1.00 0.00 C ATOM 312 CZ PHE A 20 4.600 3.790 4.922 1.00 0.00 C ATOM 0 H PHE A 20 0.256 5.487 3.613 1.00 0.00 H new ATOM 0 HA PHE A 20 1.558 8.131 3.898 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.248 6.286 1.636 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.210 7.552 2.374 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.085 4.058 2.698 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.596 7.101 4.310 1.00 0.00 H new ATOM 0 HE1 PHE A 20 3.273 2.372 4.034 1.00 0.00 H new ATOM 0 HE2 PHE A 20 5.779 5.416 5.649 1.00 0.00 H new ATOM 0 HZ PHE A 20 5.123 3.049 5.508 1.00 0.00 H new ATOM 322 N THR A 21 0.608 8.868 1.567 1.00 0.00 N ATOM 323 CA THR A 21 -0.259 9.428 0.537 1.00 0.00 C ATOM 324 C THR A 21 -0.262 8.549 -0.705 1.00 0.00 C ATOM 325 O THR A 21 0.741 7.912 -1.025 1.00 0.00 O ATOM 326 CB THR A 21 0.191 10.843 0.177 1.00 0.00 C ATOM 327 OG1 THR A 21 1.512 10.835 -0.334 1.00 0.00 O ATOM 328 CG2 THR A 21 0.159 11.796 1.352 1.00 0.00 C ATOM 0 H THR A 21 1.466 9.396 1.730 1.00 0.00 H new ATOM 0 HA THR A 21 -1.274 9.469 0.932 1.00 0.00 H new ATOM 0 HB THR A 21 -0.519 11.191 -0.573 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.781 11.750 -0.560 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.490 12.783 1.029 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.858 11.863 1.739 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.822 11.430 2.136 1.00 0.00 H new ATOM 336 N SER A 22 -1.393 8.523 -1.411 1.00 0.00 N ATOM 337 CA SER A 22 -1.516 7.725 -2.629 1.00 0.00 C ATOM 338 C SER A 22 -0.300 7.938 -3.522 1.00 0.00 C ATOM 339 O SER A 22 0.114 7.041 -4.257 1.00 0.00 O ATOM 340 CB SER A 22 -2.795 8.095 -3.384 1.00 0.00 C ATOM 341 OG SER A 22 -2.844 7.454 -4.646 1.00 0.00 O ATOM 0 H SER A 22 -2.234 9.044 -1.161 1.00 0.00 H new ATOM 0 HA SER A 22 -1.569 6.673 -2.350 1.00 0.00 H new ATOM 0 HB2 SER A 22 -3.665 7.810 -2.793 1.00 0.00 H new ATOM 0 HB3 SER A 22 -2.842 9.176 -3.519 1.00 0.00 H new ATOM 0 HG SER A 22 -3.671 7.705 -5.108 1.00 0.00 H new ATOM 347 N ALA A 23 0.276 9.132 -3.433 1.00 0.00 N ATOM 348 CA ALA A 23 1.456 9.475 -4.207 1.00 0.00 C ATOM 349 C ALA A 23 2.624 8.579 -3.819 1.00 0.00 C ATOM 350 O ALA A 23 3.222 7.915 -4.667 1.00 0.00 O ATOM 351 CB ALA A 23 1.811 10.936 -3.985 1.00 0.00 C ATOM 0 H ALA A 23 -0.060 9.881 -2.827 1.00 0.00 H new ATOM 0 HA ALA A 23 1.243 9.320 -5.265 1.00 0.00 H new ATOM 0 HB1 ALA A 23 2.697 11.188 -4.568 1.00 0.00 H new ATOM 0 HB2 ALA A 23 0.978 11.565 -4.300 1.00 0.00 H new ATOM 0 HB3 ALA A 23 2.013 11.105 -2.927 1.00 0.00 H new ATOM 357 N GLN A 24 2.938 8.557 -2.526 1.00 0.00 N ATOM 358 CA GLN A 24 4.027 7.734 -2.017 1.00 0.00 C ATOM 359 C GLN A 24 3.748 6.263 -2.290 1.00 0.00 C ATOM 360 O GLN A 24 4.660 5.481 -2.562 1.00 0.00 O ATOM 361 CB GLN A 24 4.214 7.965 -0.516 1.00 0.00 C ATOM 362 CG GLN A 24 5.568 7.513 0.006 1.00 0.00 C ATOM 363 CD GLN A 24 6.697 8.423 -0.437 1.00 0.00 C ATOM 364 OE1 GLN A 24 6.516 9.631 -0.586 1.00 0.00 O ATOM 365 NE2 GLN A 24 7.874 7.844 -0.650 1.00 0.00 N ATOM 0 H GLN A 24 2.452 9.101 -1.813 1.00 0.00 H new ATOM 0 HA GLN A 24 4.945 8.019 -2.531 1.00 0.00 H new ATOM 0 HB2 GLN A 24 4.087 9.026 -0.302 1.00 0.00 H new ATOM 0 HB3 GLN A 24 3.430 7.435 0.025 1.00 0.00 H new ATOM 0 HG2 GLN A 24 5.540 7.478 1.095 1.00 0.00 H new ATOM 0 HG3 GLN A 24 5.767 6.499 -0.340 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.980 6.839 -0.514 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.672 8.405 -0.949 1.00 0.00 H new ATOM 374 N MET A 25 2.475 5.901 -2.225 1.00 0.00 N ATOM 375 CA MET A 25 2.054 4.530 -2.476 1.00 0.00 C ATOM 376 C MET A 25 2.218 4.192 -3.951 1.00 0.00 C ATOM 377 O MET A 25 2.666 3.102 -4.305 1.00 0.00 O ATOM 378 CB MET A 25 0.595 4.336 -2.055 1.00 0.00 C ATOM 379 CG MET A 25 0.418 4.090 -0.565 1.00 0.00 C ATOM 380 SD MET A 25 1.289 2.618 0.004 1.00 0.00 S ATOM 381 CE MET A 25 0.881 1.461 -1.301 1.00 0.00 C ATOM 0 H MET A 25 1.713 6.540 -2.000 1.00 0.00 H new ATOM 0 HA MET A 25 2.682 3.861 -1.887 1.00 0.00 H new ATOM 0 HB2 MET A 25 0.023 5.219 -2.339 1.00 0.00 H new ATOM 0 HB3 MET A 25 0.176 3.494 -2.606 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.779 4.957 -0.012 1.00 0.00 H new ATOM 0 HG3 MET A 25 -0.644 3.988 -0.341 1.00 0.00 H new ATOM 0 HE1 MET A 25 1.130 0.449 -0.981 1.00 0.00 H new ATOM 0 HE2 MET A 25 -0.185 1.521 -1.520 1.00 0.00 H new ATOM 0 HE3 MET A 25 1.450 1.708 -2.197 1.00 0.00 H new ATOM 391 N GLN A 26 1.859 5.142 -4.808 1.00 0.00 N ATOM 392 CA GLN A 26 1.970 4.956 -6.248 1.00 0.00 C ATOM 393 C GLN A 26 3.410 4.644 -6.638 1.00 0.00 C ATOM 394 O GLN A 26 3.664 3.799 -7.496 1.00 0.00 O ATOM 395 CB GLN A 26 1.488 6.210 -6.981 1.00 0.00 C ATOM 396 CG GLN A 26 0.334 5.951 -7.933 1.00 0.00 C ATOM 397 CD GLN A 26 0.799 5.611 -9.335 1.00 0.00 C ATOM 398 OE1 GLN A 26 0.376 6.234 -10.309 1.00 0.00 O ATOM 399 NE2 GLN A 26 1.675 4.619 -9.443 1.00 0.00 N ATOM 0 H GLN A 26 1.488 6.050 -4.528 1.00 0.00 H new ATOM 0 HA GLN A 26 1.342 4.113 -6.536 1.00 0.00 H new ATOM 0 HB2 GLN A 26 1.182 6.955 -6.247 1.00 0.00 H new ATOM 0 HB3 GLN A 26 2.321 6.637 -7.540 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -0.273 5.132 -7.547 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.306 6.833 -7.970 1.00 0.00 H new ATOM 0 HE21 GLN A 26 1.998 4.131 -8.608 1.00 0.00 H new ATOM 0 HE22 GLN A 26 2.025 4.345 -10.361 1.00 0.00 H new ATOM 408 N THR A 27 4.348 5.332 -5.997 1.00 0.00 N ATOM 409 CA THR A 27 5.764 5.130 -6.270 1.00 0.00 C ATOM 410 C THR A 27 6.180 3.705 -5.925 1.00 0.00 C ATOM 411 O THR A 27 6.629 2.955 -6.790 1.00 0.00 O ATOM 412 CB THR A 27 6.606 6.133 -5.476 1.00 0.00 C ATOM 413 OG1 THR A 27 6.286 7.460 -5.852 1.00 0.00 O ATOM 414 CG2 THR A 27 8.097 5.950 -5.665 1.00 0.00 C ATOM 0 H THR A 27 4.152 6.035 -5.284 1.00 0.00 H new ATOM 0 HA THR A 27 5.935 5.291 -7.334 1.00 0.00 H new ATOM 0 HB THR A 27 6.365 5.947 -4.429 1.00 0.00 H new ATOM 0 HG1 THR A 27 5.390 7.686 -5.525 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.633 6.693 -5.074 1.00 0.00 H new ATOM 0 HG22 THR A 27 8.385 4.951 -5.339 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.348 6.074 -6.718 1.00 0.00 H new ATOM 422 N TRP A 28 6.025 3.335 -4.657 1.00 0.00 N ATOM 423 CA TRP A 28 6.383 2.000 -4.197 1.00 0.00 C ATOM 424 C TRP A 28 5.659 0.924 -5.002 1.00 0.00 C ATOM 425 O TRP A 28 6.265 -0.055 -5.435 1.00 0.00 O ATOM 426 CB TRP A 28 6.052 1.855 -2.713 1.00 0.00 C ATOM 427 CG TRP A 28 6.992 2.604 -1.820 1.00 0.00 C ATOM 428 CD1 TRP A 28 8.350 2.681 -1.939 1.00 0.00 C ATOM 429 CD2 TRP A 28 6.644 3.384 -0.670 1.00 0.00 C ATOM 430 NE1 TRP A 28 8.868 3.462 -0.934 1.00 0.00 N ATOM 431 CE2 TRP A 28 7.841 3.906 -0.143 1.00 0.00 C ATOM 432 CE3 TRP A 28 5.438 3.693 -0.039 1.00 0.00 C ATOM 433 CZ2 TRP A 28 7.863 4.718 0.989 1.00 0.00 C ATOM 434 CZ3 TRP A 28 5.461 4.499 1.083 1.00 0.00 C ATOM 435 CH2 TRP A 28 6.667 5.004 1.587 1.00 0.00 C ATOM 0 H TRP A 28 5.652 3.944 -3.929 1.00 0.00 H new ATOM 0 HA TRP A 28 7.455 1.867 -4.344 1.00 0.00 H new ATOM 0 HB2 TRP A 28 5.036 2.209 -2.538 1.00 0.00 H new ATOM 0 HB3 TRP A 28 6.072 0.799 -2.445 1.00 0.00 H new ATOM 0 HD1 TRP A 28 8.932 2.199 -2.710 1.00 0.00 H new ATOM 0 HE1 TRP A 28 9.856 3.676 -0.799 1.00 0.00 H new ATOM 0 HE3 TRP A 28 4.504 3.309 -0.421 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 8.791 5.108 1.380 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 4.534 4.744 1.580 1.00 0.00 H new ATOM 0 HH2 TRP A 28 6.652 5.632 2.466 1.00 0.00 H new ATOM 446 N VAL A 29 4.359 1.114 -5.196 1.00 0.00 N ATOM 447 CA VAL A 29 3.549 0.161 -5.947 1.00 0.00 C ATOM 448 C VAL A 29 4.053 0.016 -7.380 1.00 0.00 C ATOM 449 O VAL A 29 3.908 -1.041 -7.995 1.00 0.00 O ATOM 450 CB VAL A 29 2.065 0.586 -5.962 1.00 0.00 C ATOM 451 CG1 VAL A 29 1.241 -0.331 -6.852 1.00 0.00 C ATOM 452 CG2 VAL A 29 1.506 0.604 -4.548 1.00 0.00 C ATOM 0 H VAL A 29 3.843 1.920 -4.843 1.00 0.00 H new ATOM 0 HA VAL A 29 3.637 -0.803 -5.445 1.00 0.00 H new ATOM 0 HB VAL A 29 2.005 1.593 -6.374 1.00 0.00 H new ATOM 0 HG11 VAL A 29 0.200 -0.008 -6.843 1.00 0.00 H new ATOM 0 HG12 VAL A 29 1.625 -0.290 -7.871 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.306 -1.354 -6.480 1.00 0.00 H new ATOM 0 HG21 VAL A 29 0.459 0.906 -4.575 1.00 0.00 H new ATOM 0 HG22 VAL A 29 1.586 -0.392 -4.112 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.072 1.311 -3.942 1.00 0.00 H new ATOM 462 N SER A 30 4.641 1.083 -7.910 1.00 0.00 N ATOM 463 CA SER A 30 5.160 1.070 -9.274 1.00 0.00 C ATOM 464 C SER A 30 6.669 0.829 -9.293 1.00 0.00 C ATOM 465 O SER A 30 7.212 0.331 -10.281 1.00 0.00 O ATOM 466 CB SER A 30 4.835 2.389 -9.977 1.00 0.00 C ATOM 467 OG SER A 30 3.489 2.416 -10.417 1.00 0.00 O ATOM 0 H SER A 30 4.770 1.967 -7.417 1.00 0.00 H new ATOM 0 HA SER A 30 4.678 0.250 -9.806 1.00 0.00 H new ATOM 0 HB2 SER A 30 5.015 3.221 -9.296 1.00 0.00 H new ATOM 0 HB3 SER A 30 5.502 2.524 -10.829 1.00 0.00 H new ATOM 0 HG SER A 30 3.387 3.094 -11.117 1.00 0.00 H new ATOM 473 N GLU A 31 7.342 1.187 -8.204 1.00 0.00 N ATOM 474 CA GLU A 31 8.788 1.011 -8.105 1.00 0.00 C ATOM 475 C GLU A 31 9.180 -0.446 -8.326 1.00 0.00 C ATOM 476 O GLU A 31 10.244 -0.737 -8.873 1.00 0.00 O ATOM 477 CB GLU A 31 9.292 1.481 -6.738 1.00 0.00 C ATOM 478 CG GLU A 31 10.706 2.035 -6.769 1.00 0.00 C ATOM 479 CD GLU A 31 10.752 3.492 -7.187 1.00 0.00 C ATOM 480 OE1 GLU A 31 9.698 4.160 -7.132 1.00 0.00 O ATOM 481 OE2 GLU A 31 11.843 3.966 -7.570 1.00 0.00 O ATOM 0 H GLU A 31 6.910 1.601 -7.378 1.00 0.00 H new ATOM 0 HA GLU A 31 9.251 1.616 -8.885 1.00 0.00 H new ATOM 0 HB2 GLU A 31 8.618 2.248 -6.356 1.00 0.00 H new ATOM 0 HB3 GLU A 31 9.253 0.646 -6.039 1.00 0.00 H new ATOM 0 HG2 GLU A 31 11.155 1.930 -5.782 1.00 0.00 H new ATOM 0 HG3 GLU A 31 11.309 1.444 -7.458 1.00 0.00 H new ATOM 488 N GLY A 32 8.315 -1.357 -7.896 1.00 0.00 N ATOM 489 CA GLY A 32 8.590 -2.773 -8.053 1.00 0.00 C ATOM 490 C GLY A 32 8.655 -3.509 -6.726 1.00 0.00 C ATOM 491 O GLY A 32 8.780 -4.733 -6.698 1.00 0.00 O ATOM 0 H GLY A 32 7.428 -1.141 -7.441 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.816 -3.222 -8.675 1.00 0.00 H new ATOM 0 HA3 GLY A 32 9.536 -2.899 -8.580 1.00 0.00 H new ATOM 495 N TYR A 33 8.568 -2.765 -5.625 1.00 0.00 N ATOM 496 CA TYR A 33 8.616 -3.361 -4.294 1.00 0.00 C ATOM 497 C TYR A 33 7.533 -4.423 -4.137 1.00 0.00 C ATOM 498 O TYR A 33 7.732 -5.434 -3.464 1.00 0.00 O ATOM 499 CB TYR A 33 8.448 -2.283 -3.223 1.00 0.00 C ATOM 500 CG TYR A 33 9.757 -1.737 -2.700 1.00 0.00 C ATOM 501 CD1 TYR A 33 10.456 -0.764 -3.404 1.00 0.00 C ATOM 502 CD2 TYR A 33 10.294 -2.194 -1.503 1.00 0.00 C ATOM 503 CE1 TYR A 33 11.652 -0.262 -2.930 1.00 0.00 C ATOM 504 CE2 TYR A 33 11.490 -1.696 -1.023 1.00 0.00 C ATOM 505 CZ TYR A 33 12.165 -0.730 -1.739 1.00 0.00 C ATOM 506 OH TYR A 33 13.356 -0.232 -1.264 1.00 0.00 O ATOM 0 H TYR A 33 8.464 -1.750 -5.629 1.00 0.00 H new ATOM 0 HA TYR A 33 9.589 -3.837 -4.170 1.00 0.00 H new ATOM 0 HB2 TYR A 33 7.861 -1.462 -3.635 1.00 0.00 H new ATOM 0 HB3 TYR A 33 7.878 -2.696 -2.391 1.00 0.00 H new ATOM 0 HD1 TYR A 33 10.057 -0.394 -4.337 1.00 0.00 H new ATOM 0 HD2 TYR A 33 9.768 -2.950 -0.939 1.00 0.00 H new ATOM 0 HE1 TYR A 33 12.183 0.494 -3.490 1.00 0.00 H new ATOM 0 HE2 TYR A 33 11.895 -2.062 -0.091 1.00 0.00 H new ATOM 0 HH TYR A 33 13.576 -0.666 -0.413 1.00 0.00 H new ATOM 516 N PHE A 34 6.387 -4.186 -4.767 1.00 0.00 N ATOM 517 CA PHE A 34 5.270 -5.122 -4.701 1.00 0.00 C ATOM 518 C PHE A 34 5.103 -5.849 -6.033 1.00 0.00 C ATOM 519 O PHE A 34 4.172 -5.572 -6.790 1.00 0.00 O ATOM 520 CB PHE A 34 3.971 -4.391 -4.338 1.00 0.00 C ATOM 521 CG PHE A 34 4.152 -3.263 -3.357 1.00 0.00 C ATOM 522 CD1 PHE A 34 5.154 -3.308 -2.398 1.00 0.00 C ATOM 523 CD2 PHE A 34 3.318 -2.157 -3.395 1.00 0.00 C ATOM 524 CE1 PHE A 34 5.318 -2.271 -1.499 1.00 0.00 C ATOM 525 CE2 PHE A 34 3.478 -1.119 -2.498 1.00 0.00 C ATOM 526 CZ PHE A 34 4.479 -1.175 -1.549 1.00 0.00 C ATOM 0 H PHE A 34 6.207 -3.354 -5.329 1.00 0.00 H new ATOM 0 HA PHE A 34 5.487 -5.855 -3.924 1.00 0.00 H new ATOM 0 HB2 PHE A 34 3.522 -3.997 -5.250 1.00 0.00 H new ATOM 0 HB3 PHE A 34 3.266 -5.111 -3.921 1.00 0.00 H new ATOM 0 HD1 PHE A 34 5.813 -4.163 -2.354 1.00 0.00 H new ATOM 0 HD2 PHE A 34 2.533 -2.106 -4.135 1.00 0.00 H new ATOM 0 HE1 PHE A 34 6.102 -2.318 -0.758 1.00 0.00 H new ATOM 0 HE2 PHE A 34 2.820 -0.264 -2.539 1.00 0.00 H new ATOM 0 HZ PHE A 34 4.606 -0.364 -0.847 1.00 0.00 H new ATOM 536 N PRO A 35 6.008 -6.795 -6.337 1.00 0.00 N ATOM 537 CA PRO A 35 5.959 -7.563 -7.585 1.00 0.00 C ATOM 538 C PRO A 35 4.723 -8.454 -7.672 1.00 0.00 C ATOM 539 O PRO A 35 4.329 -8.877 -8.758 1.00 0.00 O ATOM 540 CB PRO A 35 7.229 -8.417 -7.536 1.00 0.00 C ATOM 541 CG PRO A 35 7.584 -8.495 -6.092 1.00 0.00 C ATOM 542 CD PRO A 35 7.149 -7.188 -5.491 1.00 0.00 C ATOM 0 HA PRO A 35 5.903 -6.911 -8.457 1.00 0.00 H new ATOM 0 HB2 PRO A 35 7.055 -9.408 -7.954 1.00 0.00 H new ATOM 0 HB3 PRO A 35 8.033 -7.963 -8.116 1.00 0.00 H new ATOM 0 HG2 PRO A 35 7.081 -9.333 -5.611 1.00 0.00 H new ATOM 0 HG3 PRO A 35 8.655 -8.648 -5.961 1.00 0.00 H new ATOM 0 HD2 PRO A 35 6.857 -7.302 -4.447 1.00 0.00 H new ATOM 0 HD3 PRO A 35 7.947 -6.446 -5.520 1.00 0.00 H new ATOM 550 N ASP A 36 4.115 -8.737 -6.523 1.00 0.00 N ATOM 551 CA ASP A 36 2.928 -9.577 -6.477 1.00 0.00 C ATOM 552 C ASP A 36 1.712 -8.789 -5.991 1.00 0.00 C ATOM 553 O ASP A 36 0.579 -9.260 -6.090 1.00 0.00 O ATOM 554 CB ASP A 36 3.176 -10.777 -5.562 1.00 0.00 C ATOM 555 CG ASP A 36 1.957 -11.671 -5.427 1.00 0.00 C ATOM 556 OD1 ASP A 36 1.806 -12.596 -6.254 1.00 0.00 O ATOM 557 OD2 ASP A 36 1.156 -11.446 -4.496 1.00 0.00 O ATOM 0 H ASP A 36 4.427 -8.396 -5.614 1.00 0.00 H new ATOM 0 HA ASP A 36 2.720 -9.929 -7.487 1.00 0.00 H new ATOM 0 HB2 ASP A 36 4.009 -11.361 -5.953 1.00 0.00 H new ATOM 0 HB3 ASP A 36 3.472 -10.421 -4.575 1.00 0.00 H new ATOM 562 N GLY A 37 1.952 -7.595 -5.456 1.00 0.00 N ATOM 563 CA GLY A 37 0.865 -6.778 -4.957 1.00 0.00 C ATOM 564 C GLY A 37 0.732 -6.877 -3.455 1.00 0.00 C ATOM 565 O GLY A 37 1.213 -7.832 -2.845 1.00 0.00 O ATOM 0 H GLY A 37 2.879 -7.181 -5.360 1.00 0.00 H new ATOM 0 HA2 GLY A 37 1.032 -5.739 -5.239 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -0.068 -7.089 -5.426 1.00 0.00 H new ATOM 569 N VAL A 38 0.084 -5.891 -2.852 1.00 0.00 N ATOM 570 CA VAL A 38 -0.101 -5.879 -1.411 1.00 0.00 C ATOM 571 C VAL A 38 -1.552 -5.607 -1.041 1.00 0.00 C ATOM 572 O VAL A 38 -2.327 -5.097 -1.850 1.00 0.00 O ATOM 573 CB VAL A 38 0.801 -4.829 -0.738 1.00 0.00 C ATOM 574 CG1 VAL A 38 2.252 -5.285 -0.760 1.00 0.00 C ATOM 575 CG2 VAL A 38 0.653 -3.478 -1.418 1.00 0.00 C ATOM 0 H VAL A 38 -0.321 -5.091 -3.338 1.00 0.00 H new ATOM 0 HA VAL A 38 0.178 -6.869 -1.049 1.00 0.00 H new ATOM 0 HB VAL A 38 0.489 -4.722 0.301 1.00 0.00 H new ATOM 0 HG11 VAL A 38 2.877 -4.532 -0.281 1.00 0.00 H new ATOM 0 HG12 VAL A 38 2.345 -6.229 -0.223 1.00 0.00 H new ATOM 0 HG13 VAL A 38 2.575 -5.421 -1.792 1.00 0.00 H new ATOM 0 HG21 VAL A 38 1.299 -2.751 -0.927 1.00 0.00 H new ATOM 0 HG22 VAL A 38 0.937 -3.565 -2.467 1.00 0.00 H new ATOM 0 HG23 VAL A 38 -0.383 -3.148 -1.349 1.00 0.00 H new ATOM 585 N TYR A 39 -1.912 -5.954 0.188 1.00 0.00 N ATOM 586 CA TYR A 39 -3.267 -5.751 0.675 1.00 0.00 C ATOM 587 C TYR A 39 -3.539 -4.268 0.887 1.00 0.00 C ATOM 588 O TYR A 39 -3.486 -3.769 2.011 1.00 0.00 O ATOM 589 CB TYR A 39 -3.469 -6.525 1.978 1.00 0.00 C ATOM 590 CG TYR A 39 -4.467 -7.654 1.867 1.00 0.00 C ATOM 591 CD1 TYR A 39 -4.448 -8.519 0.780 1.00 0.00 C ATOM 592 CD2 TYR A 39 -5.428 -7.857 2.849 1.00 0.00 C ATOM 593 CE1 TYR A 39 -5.358 -9.554 0.675 1.00 0.00 C ATOM 594 CE2 TYR A 39 -6.341 -8.889 2.752 1.00 0.00 C ATOM 595 CZ TYR A 39 -6.302 -9.735 1.663 1.00 0.00 C ATOM 596 OH TYR A 39 -7.210 -10.764 1.563 1.00 0.00 O ATOM 0 H TYR A 39 -1.280 -6.379 0.867 1.00 0.00 H new ATOM 0 HA TYR A 39 -3.971 -6.123 -0.069 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -2.510 -6.930 2.302 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -3.801 -5.834 2.753 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -3.710 -8.380 0.004 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -5.462 -7.197 3.703 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -5.330 -10.217 -0.177 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -7.082 -9.033 3.525 1.00 0.00 H new ATOM 0 HH TYR A 39 -7.805 -10.752 2.342 1.00 0.00 H new ATOM 606 N CYS A 40 -3.818 -3.567 -0.205 1.00 0.00 N ATOM 607 CA CYS A 40 -4.085 -2.136 -0.147 1.00 0.00 C ATOM 608 C CYS A 40 -5.501 -1.850 0.341 1.00 0.00 C ATOM 609 O CYS A 40 -6.419 -2.643 0.128 1.00 0.00 O ATOM 610 CB CYS A 40 -3.870 -1.497 -1.519 1.00 0.00 C ATOM 611 SG CYS A 40 -2.295 -0.625 -1.686 1.00 0.00 S ATOM 0 H CYS A 40 -3.865 -3.967 -1.142 1.00 0.00 H new ATOM 0 HA CYS A 40 -3.386 -1.700 0.567 1.00 0.00 H new ATOM 0 HB2 CYS A 40 -3.927 -2.273 -2.283 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -4.683 -0.798 -1.714 1.00 0.00 H new ATOM 0 HG CYS A 40 -1.930 -0.163 -0.527 1.00 0.00 H new ATOM 617 N ARG A 41 -5.665 -0.706 0.998 1.00 0.00 N ATOM 618 CA ARG A 41 -6.956 -0.293 1.523 1.00 0.00 C ATOM 619 C ARG A 41 -6.832 1.063 2.215 1.00 0.00 C ATOM 620 O ARG A 41 -5.992 1.244 3.097 1.00 0.00 O ATOM 621 CB ARG A 41 -7.488 -1.350 2.498 1.00 0.00 C ATOM 622 CG ARG A 41 -8.367 -0.789 3.604 1.00 0.00 C ATOM 623 CD ARG A 41 -9.269 -1.857 4.199 1.00 0.00 C ATOM 624 NE ARG A 41 -10.603 -1.843 3.604 1.00 0.00 N ATOM 625 CZ ARG A 41 -11.463 -0.835 3.737 1.00 0.00 C ATOM 626 NH1 ARG A 41 -11.129 0.243 4.435 1.00 0.00 N ATOM 627 NH2 ARG A 41 -12.658 -0.905 3.168 1.00 0.00 N ATOM 0 H ARG A 41 -4.910 -0.045 1.179 1.00 0.00 H new ATOM 0 HA ARG A 41 -7.662 -0.196 0.698 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -8.057 -2.092 1.938 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -6.643 -1.870 2.949 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -7.740 -0.364 4.388 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -8.976 0.023 3.208 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -8.816 -2.837 4.050 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -9.351 -1.704 5.275 1.00 0.00 H new ATOM 0 HE ARG A 41 -10.893 -2.652 3.055 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -10.210 0.302 4.873 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -11.792 1.012 4.534 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -12.918 -1.731 2.629 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -13.317 -0.133 3.270 1.00 0.00 H new ATOM 641 N LYS A 42 -7.669 2.014 1.811 1.00 0.00 N ATOM 642 CA LYS A 42 -7.653 3.347 2.391 1.00 0.00 C ATOM 643 C LYS A 42 -7.647 3.282 3.916 1.00 0.00 C ATOM 644 O LYS A 42 -8.355 2.474 4.517 1.00 0.00 O ATOM 645 CB LYS A 42 -8.864 4.135 1.901 1.00 0.00 C ATOM 646 CG LYS A 42 -9.042 4.098 0.391 1.00 0.00 C ATOM 647 CD LYS A 42 -10.419 3.589 0.001 1.00 0.00 C ATOM 648 CE LYS A 42 -10.943 4.292 -1.241 1.00 0.00 C ATOM 649 NZ LYS A 42 -12.421 4.472 -1.196 1.00 0.00 N ATOM 0 H LYS A 42 -8.369 1.882 1.081 1.00 0.00 H new ATOM 0 HA LYS A 42 -6.741 3.852 2.073 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -9.762 3.738 2.374 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -8.767 5.172 2.222 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -8.894 5.098 -0.018 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -8.279 3.457 -0.050 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -10.373 2.515 -0.180 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -11.113 3.744 0.828 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -10.462 5.265 -1.338 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -10.674 3.714 -2.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -12.738 4.955 -2.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -12.882 3.542 -1.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -12.676 5.045 -0.366 1.00 0.00 H new ATOM 663 N LEU A 43 -6.836 4.132 4.529 1.00 0.00 N ATOM 664 CA LEU A 43 -6.721 4.174 5.981 1.00 0.00 C ATOM 665 C LEU A 43 -8.073 4.435 6.636 1.00 0.00 C ATOM 666 O LEU A 43 -8.374 3.887 7.696 1.00 0.00 O ATOM 667 CB LEU A 43 -5.720 5.253 6.396 1.00 0.00 C ATOM 668 CG LEU A 43 -4.435 5.294 5.567 1.00 0.00 C ATOM 669 CD1 LEU A 43 -3.506 6.381 6.076 1.00 0.00 C ATOM 670 CD2 LEU A 43 -3.740 3.941 5.595 1.00 0.00 C ATOM 0 H LEU A 43 -6.245 4.805 4.041 1.00 0.00 H new ATOM 0 HA LEU A 43 -6.364 3.201 6.320 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -6.208 6.225 6.330 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -5.455 5.099 7.442 1.00 0.00 H new ATOM 0 HG LEU A 43 -4.699 5.524 4.535 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -2.598 6.395 5.474 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -4.004 7.348 6.004 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.249 6.182 7.116 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -2.828 3.988 5.000 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -3.489 3.682 6.624 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -4.404 3.182 5.181 1.00 0.00 H new ATOM 682 N ASP A 44 -8.885 5.274 6.002 1.00 0.00 N ATOM 683 CA ASP A 44 -10.203 5.606 6.529 1.00 0.00 C ATOM 684 C ASP A 44 -11.307 5.179 5.559 1.00 0.00 C ATOM 685 O ASP A 44 -11.387 5.692 4.442 1.00 0.00 O ATOM 686 CB ASP A 44 -10.299 7.109 6.794 1.00 0.00 C ATOM 687 CG ASP A 44 -11.399 7.454 7.779 1.00 0.00 C ATOM 688 OD1 ASP A 44 -11.262 7.105 8.969 1.00 0.00 O ATOM 689 OD2 ASP A 44 -12.399 8.073 7.358 1.00 0.00 O ATOM 0 H ASP A 44 -8.653 5.736 5.123 1.00 0.00 H new ATOM 0 HA ASP A 44 -10.340 5.064 7.465 1.00 0.00 H new ATOM 0 HB2 ASP A 44 -9.345 7.469 7.179 1.00 0.00 H new ATOM 0 HB3 ASP A 44 -10.481 7.630 5.854 1.00 0.00 H new ATOM 694 N PRO A 45 -12.181 4.235 5.965 1.00 0.00 N ATOM 695 CA PRO A 45 -12.129 3.594 7.285 1.00 0.00 C ATOM 696 C PRO A 45 -11.017 2.550 7.377 1.00 0.00 C ATOM 697 O PRO A 45 -10.722 1.862 6.401 1.00 0.00 O ATOM 698 CB PRO A 45 -13.497 2.925 7.400 1.00 0.00 C ATOM 699 CG PRO A 45 -13.880 2.617 5.995 1.00 0.00 C ATOM 700 CD PRO A 45 -13.297 3.719 5.149 1.00 0.00 C ATOM 0 HA PRO A 45 -11.917 4.308 8.081 1.00 0.00 H new ATOM 0 HB2 PRO A 45 -13.447 2.020 8.005 1.00 0.00 H new ATOM 0 HB3 PRO A 45 -14.223 3.585 7.874 1.00 0.00 H new ATOM 0 HG2 PRO A 45 -13.492 1.645 5.690 1.00 0.00 H new ATOM 0 HG3 PRO A 45 -14.964 2.575 5.887 1.00 0.00 H new ATOM 0 HD2 PRO A 45 -12.949 3.343 4.187 1.00 0.00 H new ATOM 0 HD3 PRO A 45 -14.033 4.496 4.941 1.00 0.00 H new ATOM 708 N PRO A 46 -10.381 2.419 8.554 1.00 0.00 N ATOM 709 CA PRO A 46 -9.300 1.456 8.761 1.00 0.00 C ATOM 710 C PRO A 46 -9.818 0.049 9.044 1.00 0.00 C ATOM 711 O PRO A 46 -10.458 -0.192 10.067 1.00 0.00 O ATOM 712 CB PRO A 46 -8.580 2.016 9.984 1.00 0.00 C ATOM 713 CG PRO A 46 -9.653 2.686 10.773 1.00 0.00 C ATOM 714 CD PRO A 46 -10.661 3.201 9.775 1.00 0.00 C ATOM 0 HA PRO A 46 -8.668 1.348 7.880 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.100 1.224 10.559 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -7.799 2.720 9.697 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -10.118 1.987 11.468 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -9.244 3.503 11.368 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -11.682 3.047 10.123 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -10.541 4.270 9.601 1.00 0.00 H new ATOM 722 N GLY A 47 -9.533 -0.877 8.134 1.00 0.00 N ATOM 723 CA GLY A 47 -9.975 -2.246 8.309 1.00 0.00 C ATOM 724 C GLY A 47 -11.267 -2.541 7.576 1.00 0.00 C ATOM 725 O GLY A 47 -12.351 -2.202 8.051 1.00 0.00 O ATOM 0 H GLY A 47 -9.004 -0.703 7.279 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -9.198 -2.923 7.954 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -10.111 -2.447 9.372 1.00 0.00 H new ATOM 729 N GLY A 48 -11.153 -3.177 6.415 1.00 0.00 N ATOM 730 CA GLY A 48 -12.328 -3.509 5.633 1.00 0.00 C ATOM 731 C GLY A 48 -12.019 -4.452 4.490 1.00 0.00 C ATOM 732 O GLY A 48 -11.059 -5.219 4.553 1.00 0.00 O ATOM 0 H GLY A 48 -10.267 -3.468 6.002 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -13.076 -3.964 6.283 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -12.766 -2.593 5.236 1.00 0.00 H new ATOM 736 N GLN A 49 -12.834 -4.392 3.443 1.00 0.00 N ATOM 737 CA GLN A 49 -12.642 -5.247 2.280 1.00 0.00 C ATOM 738 C GLN A 49 -11.367 -4.866 1.537 1.00 0.00 C ATOM 739 O GLN A 49 -11.414 -4.249 0.473 1.00 0.00 O ATOM 740 CB GLN A 49 -13.841 -5.147 1.340 1.00 0.00 C ATOM 741 CG GLN A 49 -15.098 -5.799 1.888 1.00 0.00 C ATOM 742 CD GLN A 49 -16.331 -5.474 1.067 1.00 0.00 C ATOM 743 OE1 GLN A 49 -16.302 -5.524 -0.164 1.00 0.00 O ATOM 744 NE2 GLN A 49 -17.422 -5.138 1.743 1.00 0.00 N ATOM 0 H GLN A 49 -13.633 -3.761 3.377 1.00 0.00 H new ATOM 0 HA GLN A 49 -12.550 -6.276 2.627 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -14.046 -4.096 1.136 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -13.586 -5.612 0.388 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -14.959 -6.880 1.916 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -15.254 -5.471 2.916 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -17.402 -5.109 2.762 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -18.281 -4.908 1.243 1.00 0.00 H new ATOM 753 N PHE A 50 -10.229 -5.239 2.114 1.00 0.00 N ATOM 754 CA PHE A 50 -8.923 -4.944 1.523 1.00 0.00 C ATOM 755 C PHE A 50 -8.932 -5.165 0.011 1.00 0.00 C ATOM 756 O PHE A 50 -9.795 -5.867 -0.517 1.00 0.00 O ATOM 757 CB PHE A 50 -7.842 -5.817 2.166 1.00 0.00 C ATOM 758 CG PHE A 50 -7.104 -5.138 3.285 1.00 0.00 C ATOM 759 CD1 PHE A 50 -6.044 -4.287 3.017 1.00 0.00 C ATOM 760 CD2 PHE A 50 -7.468 -5.353 4.604 1.00 0.00 C ATOM 761 CE1 PHE A 50 -5.362 -3.662 4.045 1.00 0.00 C ATOM 762 CE2 PHE A 50 -6.790 -4.732 5.636 1.00 0.00 C ATOM 763 CZ PHE A 50 -5.736 -3.885 5.355 1.00 0.00 C ATOM 0 H PHE A 50 -10.183 -5.749 2.996 1.00 0.00 H new ATOM 0 HA PHE A 50 -8.703 -3.894 1.713 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -8.303 -6.729 2.547 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -7.127 -6.117 1.400 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -5.747 -4.110 1.994 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -8.292 -6.014 4.829 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -4.538 -3.000 3.823 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -7.084 -4.909 6.660 1.00 0.00 H new ATOM 0 HZ PHE A 50 -5.205 -3.398 6.159 1.00 0.00 H new ATOM 773 N TYR A 51 -7.970 -4.559 -0.676 1.00 0.00 N ATOM 774 CA TYR A 51 -7.869 -4.688 -2.124 1.00 0.00 C ATOM 775 C TYR A 51 -6.411 -4.664 -2.570 1.00 0.00 C ATOM 776 O TYR A 51 -5.640 -3.796 -2.161 1.00 0.00 O ATOM 777 CB TYR A 51 -8.648 -3.564 -2.812 1.00 0.00 C ATOM 778 CG TYR A 51 -9.996 -3.997 -3.343 1.00 0.00 C ATOM 779 CD1 TYR A 51 -10.122 -5.138 -4.125 1.00 0.00 C ATOM 780 CD2 TYR A 51 -11.143 -3.265 -3.062 1.00 0.00 C ATOM 781 CE1 TYR A 51 -11.351 -5.537 -4.614 1.00 0.00 C ATOM 782 CE2 TYR A 51 -12.377 -3.658 -3.546 1.00 0.00 C ATOM 783 CZ TYR A 51 -12.475 -4.794 -4.322 1.00 0.00 C ATOM 784 OH TYR A 51 -13.701 -5.189 -4.805 1.00 0.00 O ATOM 0 H TYR A 51 -7.249 -3.974 -0.253 1.00 0.00 H new ATOM 0 HA TYR A 51 -8.301 -5.646 -2.412 1.00 0.00 H new ATOM 0 HB2 TYR A 51 -8.791 -2.747 -2.105 1.00 0.00 H new ATOM 0 HB3 TYR A 51 -8.052 -3.172 -3.636 1.00 0.00 H new ATOM 0 HD1 TYR A 51 -9.244 -5.723 -4.355 1.00 0.00 H new ATOM 0 HD2 TYR A 51 -11.069 -2.374 -2.456 1.00 0.00 H new ATOM 0 HE1 TYR A 51 -11.431 -6.426 -5.222 1.00 0.00 H new ATOM 0 HE2 TYR A 51 -13.259 -3.079 -3.318 1.00 0.00 H new ATOM 0 HH TYR A 51 -14.389 -4.558 -4.507 1.00 0.00 H new ATOM 794 N ASN A 52 -6.041 -5.624 -3.411 1.00 0.00 N ATOM 795 CA ASN A 52 -4.674 -5.718 -3.916 1.00 0.00 C ATOM 796 C ASN A 52 -4.245 -4.413 -4.581 1.00 0.00 C ATOM 797 O ASN A 52 -4.942 -3.889 -5.448 1.00 0.00 O ATOM 798 CB ASN A 52 -4.556 -6.873 -4.913 1.00 0.00 C ATOM 799 CG ASN A 52 -3.126 -7.349 -5.081 1.00 0.00 C ATOM 800 OD1 ASN A 52 -2.200 -6.795 -4.487 1.00 0.00 O ATOM 801 ND2 ASN A 52 -2.938 -8.382 -5.894 1.00 0.00 N ATOM 0 H ASN A 52 -6.669 -6.349 -3.758 1.00 0.00 H new ATOM 0 HA ASN A 52 -4.014 -5.906 -3.069 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -5.175 -7.704 -4.576 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -4.946 -6.556 -5.880 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -1.998 -8.747 -6.046 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -3.734 -8.811 -6.366 1.00 0.00 H new ATOM 808 N SER A 53 -3.093 -3.894 -4.166 1.00 0.00 N ATOM 809 CA SER A 53 -2.569 -2.647 -4.718 1.00 0.00 C ATOM 810 C SER A 53 -2.463 -2.720 -6.238 1.00 0.00 C ATOM 811 O SER A 53 -2.623 -1.716 -6.930 1.00 0.00 O ATOM 812 CB SER A 53 -1.198 -2.336 -4.116 1.00 0.00 C ATOM 813 OG SER A 53 -0.169 -3.029 -4.802 1.00 0.00 O ATOM 0 H SER A 53 -2.504 -4.317 -3.449 1.00 0.00 H new ATOM 0 HA SER A 53 -3.264 -1.848 -4.461 1.00 0.00 H new ATOM 0 HB2 SER A 53 -1.012 -1.263 -4.163 1.00 0.00 H new ATOM 0 HB3 SER A 53 -1.188 -2.615 -3.062 1.00 0.00 H new ATOM 0 HG SER A 53 0.659 -2.506 -4.764 1.00 0.00 H new ATOM 819 N LYS A 54 -2.191 -3.915 -6.748 1.00 0.00 N ATOM 820 CA LYS A 54 -2.062 -4.120 -8.186 1.00 0.00 C ATOM 821 C LYS A 54 -3.429 -4.157 -8.869 1.00 0.00 C ATOM 822 O LYS A 54 -3.515 -4.235 -10.094 1.00 0.00 O ATOM 823 CB LYS A 54 -1.302 -5.419 -8.466 1.00 0.00 C ATOM 824 CG LYS A 54 0.026 -5.207 -9.175 1.00 0.00 C ATOM 825 CD LYS A 54 0.636 -6.526 -9.622 1.00 0.00 C ATOM 826 CE LYS A 54 2.137 -6.407 -9.822 1.00 0.00 C ATOM 827 NZ LYS A 54 2.481 -5.413 -10.876 1.00 0.00 N ATOM 0 H LYS A 54 -2.055 -4.757 -6.188 1.00 0.00 H new ATOM 0 HA LYS A 54 -1.503 -3.279 -8.596 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -1.122 -5.935 -7.523 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -1.928 -6.073 -9.073 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -0.122 -4.561 -10.041 1.00 0.00 H new ATOM 0 HG3 LYS A 54 0.718 -4.693 -8.508 1.00 0.00 H new ATOM 0 HD2 LYS A 54 0.427 -7.295 -8.878 1.00 0.00 H new ATOM 0 HD3 LYS A 54 0.168 -6.847 -10.553 1.00 0.00 H new ATOM 0 HE2 LYS A 54 2.606 -6.116 -8.882 1.00 0.00 H new ATOM 0 HE3 LYS A 54 2.545 -7.380 -10.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 3.506 -5.435 -11.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 1.973 -5.647 -11.753 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 2.205 -4.462 -10.559 1.00 0.00 H new ATOM 841 N ARG A 55 -4.498 -4.101 -8.075 1.00 0.00 N ATOM 842 CA ARG A 55 -5.852 -4.129 -8.618 1.00 0.00 C ATOM 843 C ARG A 55 -6.589 -2.814 -8.359 1.00 0.00 C ATOM 844 O ARG A 55 -7.767 -2.680 -8.692 1.00 0.00 O ATOM 845 CB ARG A 55 -6.639 -5.297 -8.017 1.00 0.00 C ATOM 846 CG ARG A 55 -7.646 -5.911 -8.976 1.00 0.00 C ATOM 847 CD ARG A 55 -7.895 -7.378 -8.658 1.00 0.00 C ATOM 848 NE ARG A 55 -9.137 -7.575 -7.915 1.00 0.00 N ATOM 849 CZ ARG A 55 -9.710 -8.762 -7.729 1.00 0.00 C ATOM 850 NH1 ARG A 55 -9.158 -9.860 -8.232 1.00 0.00 N ATOM 851 NH2 ARG A 55 -10.839 -8.852 -7.039 1.00 0.00 N ATOM 0 H ARG A 55 -4.451 -4.036 -7.058 1.00 0.00 H new ATOM 0 HA ARG A 55 -5.774 -4.263 -9.697 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -5.939 -6.068 -7.696 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -7.163 -4.951 -7.126 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -8.585 -5.361 -8.920 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -7.281 -5.816 -9.999 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -7.934 -7.948 -9.586 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -7.060 -7.770 -8.078 1.00 0.00 H new ATOM 0 HE ARG A 55 -9.592 -6.754 -7.515 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -8.290 -9.797 -8.764 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -9.602 -10.767 -8.086 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -11.268 -8.012 -6.651 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -11.278 -9.761 -6.896 1.00 0.00 H new ATOM 865 N ILE A 56 -5.892 -1.846 -7.769 1.00 0.00 N ATOM 866 CA ILE A 56 -6.486 -0.548 -7.475 1.00 0.00 C ATOM 867 C ILE A 56 -6.021 0.505 -8.477 1.00 0.00 C ATOM 868 O ILE A 56 -4.943 0.386 -9.060 1.00 0.00 O ATOM 869 CB ILE A 56 -6.134 -0.086 -6.049 1.00 0.00 C ATOM 870 CG1 ILE A 56 -6.643 -1.106 -5.031 1.00 0.00 C ATOM 871 CG2 ILE A 56 -6.723 1.290 -5.766 1.00 0.00 C ATOM 872 CD1 ILE A 56 -6.356 -0.720 -3.598 1.00 0.00 C ATOM 0 H ILE A 56 -4.916 -1.937 -7.486 1.00 0.00 H new ATOM 0 HA ILE A 56 -7.567 -0.662 -7.553 1.00 0.00 H new ATOM 0 HB ILE A 56 -5.050 -0.013 -5.964 1.00 0.00 H new ATOM 0 HG12 ILE A 56 -7.719 -1.229 -5.158 1.00 0.00 H new ATOM 0 HG13 ILE A 56 -6.185 -2.073 -5.237 1.00 0.00 H new ATOM 0 HG21 ILE A 56 -6.462 1.596 -4.753 1.00 0.00 H new ATOM 0 HG22 ILE A 56 -6.322 2.011 -6.478 1.00 0.00 H new ATOM 0 HG23 ILE A 56 -7.808 1.249 -5.864 1.00 0.00 H new ATOM 0 HD11 ILE A 56 -6.745 -1.488 -2.929 1.00 0.00 H new ATOM 0 HD12 ILE A 56 -5.280 -0.625 -3.455 1.00 0.00 H new ATOM 0 HD13 ILE A 56 -6.837 0.232 -3.374 1.00 0.00 H new ATOM 884 N ASP A 57 -6.841 1.533 -8.673 1.00 0.00 N ATOM 885 CA ASP A 57 -6.510 2.604 -9.607 1.00 0.00 C ATOM 886 C ASP A 57 -5.980 3.828 -8.870 1.00 0.00 C ATOM 887 O ASP A 57 -6.717 4.499 -8.149 1.00 0.00 O ATOM 888 CB ASP A 57 -7.740 2.989 -10.434 1.00 0.00 C ATOM 889 CG ASP A 57 -7.369 3.666 -11.738 1.00 0.00 C ATOM 890 OD1 ASP A 57 -6.558 4.615 -11.705 1.00 0.00 O ATOM 891 OD2 ASP A 57 -7.891 3.248 -12.793 1.00 0.00 O ATOM 0 H ASP A 57 -7.737 1.647 -8.199 1.00 0.00 H new ATOM 0 HA ASP A 57 -5.730 2.237 -10.274 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -8.327 2.095 -10.646 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -8.374 3.655 -9.849 1.00 0.00 H new ATOM 896 N PHE A 58 -4.697 4.119 -9.061 1.00 0.00 N ATOM 897 CA PHE A 58 -4.069 5.269 -8.419 1.00 0.00 C ATOM 898 C PHE A 58 -4.060 6.478 -9.351 1.00 0.00 C ATOM 899 O PHE A 58 -3.271 7.406 -9.168 1.00 0.00 O ATOM 900 CB PHE A 58 -2.636 4.930 -8.006 1.00 0.00 C ATOM 901 CG PHE A 58 -2.540 3.883 -6.932 1.00 0.00 C ATOM 902 CD1 PHE A 58 -2.806 4.199 -5.609 1.00 0.00 C ATOM 903 CD2 PHE A 58 -2.177 2.584 -7.246 1.00 0.00 C ATOM 904 CE1 PHE A 58 -2.710 3.239 -4.620 1.00 0.00 C ATOM 905 CE2 PHE A 58 -2.081 1.618 -6.262 1.00 0.00 C ATOM 906 CZ PHE A 58 -2.347 1.946 -4.947 1.00 0.00 C ATOM 0 H PHE A 58 -4.072 3.574 -9.655 1.00 0.00 H new ATOM 0 HA PHE A 58 -4.652 5.517 -7.532 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -2.088 4.587 -8.883 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -2.145 5.839 -7.658 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -3.092 5.207 -5.348 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -1.966 2.322 -8.272 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -2.918 3.499 -3.593 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -1.798 0.608 -6.521 1.00 0.00 H new ATOM 0 HZ PHE A 58 -2.272 1.194 -4.176 1.00 0.00 H new ATOM 916 N ASP A 59 -4.936 6.464 -10.352 1.00 0.00 N ATOM 917 CA ASP A 59 -5.019 7.561 -11.309 1.00 0.00 C ATOM 918 C ASP A 59 -6.291 8.378 -11.100 1.00 0.00 C ATOM 919 O ASP A 59 -6.357 9.547 -11.479 1.00 0.00 O ATOM 920 CB ASP A 59 -4.977 7.021 -12.740 1.00 0.00 C ATOM 921 CG ASP A 59 -3.789 6.109 -12.979 1.00 0.00 C ATOM 922 OD1 ASP A 59 -2.813 6.192 -12.205 1.00 0.00 O ATOM 923 OD2 ASP A 59 -3.837 5.313 -13.939 1.00 0.00 O ATOM 0 H ASP A 59 -5.597 5.706 -10.521 1.00 0.00 H new ATOM 0 HA ASP A 59 -4.161 8.214 -11.146 1.00 0.00 H new ATOM 0 HB2 ASP A 59 -5.898 6.476 -12.947 1.00 0.00 H new ATOM 0 HB3 ASP A 59 -4.937 7.856 -13.440 1.00 0.00 H new ATOM 928 N LEU A 60 -7.299 7.757 -10.496 1.00 0.00 N ATOM 929 CA LEU A 60 -8.563 8.427 -10.241 1.00 0.00 C ATOM 930 C LEU A 60 -8.618 8.963 -8.814 1.00 0.00 C ATOM 931 O LEU A 60 -9.692 9.068 -8.221 1.00 0.00 O ATOM 932 CB LEU A 60 -9.734 7.473 -10.488 1.00 0.00 C ATOM 933 CG LEU A 60 -9.542 6.495 -11.649 1.00 0.00 C ATOM 934 CD1 LEU A 60 -10.728 5.548 -11.751 1.00 0.00 C ATOM 935 CD2 LEU A 60 -9.347 7.251 -12.954 1.00 0.00 C ATOM 0 H LEU A 60 -7.262 6.790 -10.175 1.00 0.00 H new ATOM 0 HA LEU A 60 -8.642 9.269 -10.929 1.00 0.00 H new ATOM 0 HB2 LEU A 60 -9.914 6.901 -9.578 1.00 0.00 H new ATOM 0 HB3 LEU A 60 -10.630 8.064 -10.676 1.00 0.00 H new ATOM 0 HG LEU A 60 -8.647 5.903 -11.457 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -10.574 4.860 -12.582 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -10.823 4.982 -10.824 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -11.639 6.122 -11.920 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -9.212 6.540 -13.769 1.00 0.00 H new ATOM 0 HD22 LEU A 60 -10.224 7.868 -13.152 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -8.465 7.887 -12.878 1.00 0.00 H new ATOM 947 N TYR A 61 -7.455 9.301 -8.269 1.00 0.00 N ATOM 948 CA TYR A 61 -7.370 9.827 -6.913 1.00 0.00 C ATOM 949 C TYR A 61 -6.439 11.034 -6.855 1.00 0.00 C ATOM 950 O TYR A 61 -6.788 12.074 -6.297 1.00 0.00 O ATOM 951 CB TYR A 61 -6.875 8.742 -5.956 1.00 0.00 C ATOM 952 CG TYR A 61 -7.786 7.539 -5.881 1.00 0.00 C ATOM 953 CD1 TYR A 61 -9.159 7.691 -5.744 1.00 0.00 C ATOM 954 CD2 TYR A 61 -7.272 6.250 -5.949 1.00 0.00 C ATOM 955 CE1 TYR A 61 -9.996 6.593 -5.675 1.00 0.00 C ATOM 956 CE2 TYR A 61 -8.102 5.147 -5.882 1.00 0.00 C ATOM 957 CZ TYR A 61 -9.462 5.323 -5.745 1.00 0.00 C ATOM 958 OH TYR A 61 -10.291 4.228 -5.678 1.00 0.00 O ATOM 0 H TYR A 61 -6.557 9.220 -8.747 1.00 0.00 H new ATOM 0 HA TYR A 61 -8.367 10.145 -6.609 1.00 0.00 H new ATOM 0 HB2 TYR A 61 -5.883 8.417 -6.270 1.00 0.00 H new ATOM 0 HB3 TYR A 61 -6.769 9.170 -4.959 1.00 0.00 H new ATOM 0 HD1 TYR A 61 -9.580 8.684 -5.690 1.00 0.00 H new ATOM 0 HD2 TYR A 61 -6.207 6.108 -6.056 1.00 0.00 H new ATOM 0 HE1 TYR A 61 -11.062 6.729 -5.567 1.00 0.00 H new ATOM 0 HE2 TYR A 61 -7.687 4.152 -5.937 1.00 0.00 H new ATOM 0 HH TYR A 61 -9.757 3.409 -5.743 1.00 0.00 H new ATOM 968 N THR A 62 -5.251 10.889 -7.436 1.00 0.00 N ATOM 969 CA THR A 62 -4.270 11.967 -7.451 1.00 0.00 C ATOM 970 C THR A 62 -3.342 11.841 -8.655 1.00 0.00 C ATOM 971 O THR A 62 -3.070 10.695 -9.075 1.00 0.00 O ATOM 972 CB THR A 62 -3.450 11.958 -6.160 1.00 0.00 C ATOM 973 OG1 THR A 62 -2.441 12.952 -6.199 1.00 0.00 O ATOM 974 CG2 THR A 62 -2.776 10.631 -5.887 1.00 0.00 C ATOM 975 OXT THR A 62 -2.896 12.887 -9.170 1.00 0.00 O ATOM 0 H THR A 62 -4.946 10.035 -7.902 1.00 0.00 H new ATOM 0 HA THR A 62 -4.808 12.912 -7.525 1.00 0.00 H new ATOM 0 HB THR A 62 -4.167 12.154 -5.363 1.00 0.00 H new ATOM 0 HG1 THR A 62 -1.929 12.931 -5.364 1.00 0.00 H new ATOM 0 HG21 THR A 62 -2.211 10.694 -4.957 1.00 0.00 H new ATOM 0 HG22 THR A 62 -3.532 9.850 -5.801 1.00 0.00 H new ATOM 0 HG23 THR A 62 -2.099 10.391 -6.707 1.00 0.00 H new TER 983 THR A 62 ATOM 984 N SER B 63 16.187 8.546 -8.797 1.00 1.74 N ATOM 985 CA SER B 63 15.294 7.688 -7.975 1.00 0.57 C ATOM 986 C SER B 63 15.700 7.720 -6.505 1.00 0.32 C ATOM 987 O SER B 63 16.298 6.771 -5.996 1.00 0.57 O ATOM 988 CB SER B 63 15.364 6.257 -8.514 1.00 3.21 C ATOM 989 OG SER B 63 14.324 6.010 -9.443 1.00 3.64 O ATOM 0 HA SER B 63 14.273 8.064 -8.040 1.00 0.57 H new ATOM 0 HB2 SER B 63 16.330 6.092 -8.992 1.00 3.21 H new ATOM 0 HB3 SER B 63 15.293 5.550 -7.687 1.00 3.21 H new ATOM 0 HG SER B 63 14.392 5.090 -9.773 1.00 3.64 H new ATOM 997 N HIS B 64 15.370 8.815 -5.830 1.00 0.01 N ATOM 998 CA HIS B 64 15.700 8.973 -4.418 1.00 0.01 C ATOM 999 C HIS B 64 14.535 8.533 -3.536 1.00 0.01 C ATOM 1000 O HIS B 64 14.103 9.269 -2.647 1.00 0.01 O ATOM 1001 CB HIS B 64 16.066 10.427 -4.117 1.00 2.00 C ATOM 1002 CG HIS B 64 15.029 11.410 -4.564 1.00 2.30 C ATOM 1003 ND1 HIS B 64 15.045 12.010 -5.806 1.00 2.04 N ATOM 1004 CD2 HIS B 64 13.938 11.897 -3.927 1.00 3.49 C ATOM 1005 CE1 HIS B 64 14.010 12.824 -5.912 1.00 3.15 C ATOM 1006 NE2 HIS B 64 13.322 12.773 -4.786 1.00 3.94 N ATOM 0 H HIS B 64 14.874 9.607 -6.238 1.00 0.01 H new ATOM 0 HA HIS B 64 16.559 8.339 -4.197 1.00 0.01 H new ATOM 0 HB2 HIS B 64 16.223 10.539 -3.044 1.00 2.00 H new ATOM 0 HB3 HIS B 64 17.012 10.663 -4.604 1.00 2.00 H new ATOM 0 HD2 HIS B 64 13.613 11.643 -2.929 1.00 3.49 H new ATOM 0 HE1 HIS B 64 13.768 13.429 -6.773 1.00 3.15 H new ATOM 0 HE2 HIS B 64 12.471 13.299 -4.587 1.00 3.94 H new ATOM 1015 N ARG B 65 14.031 7.330 -3.787 1.00 0.01 N ATOM 1016 CA ARG B 65 12.917 6.791 -3.017 1.00 0.01 C ATOM 1017 C ARG B 65 13.423 5.994 -1.814 1.00 0.01 C ATOM 1018 O ARG B 65 14.372 5.218 -1.928 1.00 0.01 O ATOM 1019 CB ARG B 65 12.035 5.913 -3.915 1.00 2.83 C ATOM 1020 CG ARG B 65 11.225 4.860 -3.168 1.00 4.16 C ATOM 1021 CD ARG B 65 11.985 3.546 -3.054 1.00 5.14 C ATOM 1022 NE ARG B 65 12.583 3.143 -4.325 1.00 5.48 N ATOM 1023 CZ ARG B 65 13.613 2.307 -4.428 1.00 6.18 C ATOM 1024 NH1 ARG B 65 14.161 1.777 -3.340 1.00 6.89 N ATOM 1025 NH2 ARG B 65 14.098 1.997 -5.623 1.00 6.46 N ATOM 0 H ARG B 65 14.377 6.709 -4.519 1.00 0.01 H new ATOM 0 HA ARG B 65 12.319 7.622 -2.642 1.00 0.01 H new ATOM 0 HB2 ARG B 65 11.350 6.555 -4.469 1.00 2.83 H new ATOM 0 HB3 ARG B 65 12.668 5.414 -4.648 1.00 2.83 H new ATOM 0 HG2 ARG B 65 10.981 5.227 -2.171 1.00 4.16 H new ATOM 0 HG3 ARG B 65 10.281 4.691 -3.686 1.00 4.16 H new ATOM 0 HD2 ARG B 65 12.767 3.645 -2.301 1.00 5.14 H new ATOM 0 HD3 ARG B 65 11.307 2.765 -2.709 1.00 5.14 H new ATOM 0 HE ARG B 65 12.187 3.525 -5.184 1.00 5.48 H new ATOM 0 HH11 ARG B 65 13.792 2.010 -2.418 1.00 6.89 H new ATOM 0 HH12 ARG B 65 14.950 1.137 -3.427 1.00 6.89 H new ATOM 0 HH21 ARG B 65 13.681 2.399 -6.463 1.00 6.46 H new ATOM 0 HH22 ARG B 65 14.888 1.356 -5.702 1.00 6.46 H new ATOM 1039 N PRO B 66 12.793 6.179 -0.640 1.00 0.01 N ATOM 1040 CA PRO B 66 13.181 5.480 0.585 1.00 0.01 C ATOM 1041 C PRO B 66 12.571 4.085 0.680 1.00 0.01 C ATOM 1042 O PRO B 66 11.765 3.689 -0.161 1.00 0.00 O ATOM 1043 CB PRO B 66 12.620 6.382 1.677 1.00 0.01 C ATOM 1044 CG PRO B 66 11.399 6.990 1.073 1.00 0.00 C ATOM 1045 CD PRO B 66 11.653 7.088 -0.413 1.00 0.01 C ATOM 0 HA PRO B 66 14.257 5.318 0.646 1.00 0.01 H new ATOM 0 HB2 PRO B 66 12.377 5.813 2.575 1.00 0.01 H new ATOM 0 HB3 PRO B 66 13.340 7.146 1.969 1.00 0.01 H new ATOM 0 HG2 PRO B 66 10.521 6.377 1.276 1.00 0.00 H new ATOM 0 HG3 PRO B 66 11.206 7.975 1.498 1.00 0.00 H new ATOM 0 HD2 PRO B 66 10.779 6.784 -0.988 1.00 0.01 H new ATOM 0 HD3 PRO B 66 11.891 8.109 -0.711 1.00 0.01 H new ATOM 1053 N PRO B 67 12.952 3.320 1.717 1.00 0.01 N ATOM 1054 CA PRO B 67 12.454 1.968 1.933 1.00 0.01 C ATOM 1055 C PRO B 67 11.187 1.947 2.788 1.00 0.01 C ATOM 1056 O PRO B 67 11.182 2.451 3.913 1.00 0.00 O ATOM 1057 CB PRO B 67 13.612 1.315 2.679 1.00 0.47 C ATOM 1058 CG PRO B 67 14.211 2.420 3.490 1.00 0.66 C ATOM 1059 CD PRO B 67 13.911 3.714 2.764 1.00 0.42 C ATOM 0 HA PRO B 67 12.173 1.468 1.006 1.00 0.01 H new ATOM 0 HB2 PRO B 67 13.265 0.500 3.315 1.00 0.47 H new ATOM 0 HB3 PRO B 67 14.340 0.891 1.987 1.00 0.47 H new ATOM 0 HG2 PRO B 67 13.788 2.434 4.494 1.00 0.66 H new ATOM 0 HG3 PRO B 67 15.286 2.279 3.599 1.00 0.66 H new ATOM 0 HD2 PRO B 67 13.485 4.459 3.436 1.00 0.42 H new ATOM 0 HD3 PRO B 67 14.813 4.150 2.335 1.00 0.42 H new ATOM 1067 N PRO B 68 10.090 1.364 2.271 1.00 0.01 N ATOM 1068 CA PRO B 68 8.822 1.287 3.003 1.00 0.00 C ATOM 1069 C PRO B 68 8.902 0.346 4.203 1.00 0.01 C ATOM 1070 O PRO B 68 9.867 -0.406 4.348 1.00 0.00 O ATOM 1071 CB PRO B 68 7.840 0.745 1.963 1.00 0.01 C ATOM 1072 CG PRO B 68 8.689 0.000 0.993 1.00 0.01 C ATOM 1073 CD PRO B 68 9.999 0.736 0.939 1.00 0.00 C ATOM 0 HA PRO B 68 8.532 2.253 3.417 1.00 0.00 H new ATOM 0 HB2 PRO B 68 7.097 0.092 2.422 1.00 0.01 H new ATOM 0 HB3 PRO B 68 7.296 1.553 1.474 1.00 0.01 H new ATOM 0 HG2 PRO B 68 8.834 -1.032 1.313 1.00 0.01 H new ATOM 0 HG3 PRO B 68 8.220 -0.034 0.010 1.00 0.01 H new ATOM 0 HD2 PRO B 68 10.833 0.059 0.755 1.00 0.00 H new ATOM 0 HD3 PRO B 68 10.010 1.479 0.142 1.00 0.00 H new ATOM 1081 N PRO B 69 7.885 0.374 5.080 1.00 0.01 N ATOM 1082 CA PRO B 69 7.848 -0.483 6.270 1.00 0.01 C ATOM 1083 C PRO B 69 7.749 -1.961 5.920 1.00 0.01 C ATOM 1084 O PRO B 69 7.725 -2.335 4.748 1.00 0.01 O ATOM 1085 CB PRO B 69 6.588 -0.032 7.012 1.00 0.01 C ATOM 1086 CG PRO B 69 5.748 0.644 5.984 1.00 0.00 C ATOM 1087 CD PRO B 69 6.697 1.239 4.982 1.00 0.01 C ATOM 0 HA PRO B 69 8.761 -0.386 6.858 1.00 0.01 H new ATOM 0 HB2 PRO B 69 6.065 -0.881 7.451 1.00 0.01 H new ATOM 0 HB3 PRO B 69 6.834 0.647 7.828 1.00 0.01 H new ATOM 0 HG2 PRO B 69 5.074 -0.066 5.506 1.00 0.00 H new ATOM 0 HG3 PRO B 69 5.127 1.417 6.437 1.00 0.00 H new ATOM 0 HD2 PRO B 69 6.276 1.231 3.976 1.00 0.01 H new ATOM 0 HD3 PRO B 69 6.934 2.276 5.220 1.00 0.01 H new ATOM 1095 N GLY B 70 7.688 -2.794 6.950 1.00 0.44 N ATOM 1096 CA GLY B 70 7.588 -4.225 6.744 1.00 0.65 C ATOM 1097 C GLY B 70 8.884 -4.832 6.245 1.00 0.50 C ATOM 1098 O GLY B 70 9.523 -5.604 6.956 1.00 0.56 O ATOM 0 H GLY B 70 7.706 -2.503 7.927 1.00 0.44 H new ATOM 0 HA2 GLY B 70 7.303 -4.704 7.680 1.00 0.65 H new ATOM 0 HA3 GLY B 70 6.794 -4.431 6.026 1.00 0.65 H new ATOM 1102 N HIS B 71 9.266 -4.477 5.020 1.00 0.43 N ATOM 1103 CA HIS B 71 10.497 -4.981 4.407 1.00 0.26 C ATOM 1104 C HIS B 71 10.686 -6.472 4.662 1.00 1.40 C ATOM 1105 O HIS B 71 9.753 -7.169 5.059 1.00 2.07 O ATOM 1106 CB HIS B 71 11.707 -4.188 4.924 1.00 1.36 C ATOM 1107 CG HIS B 71 12.137 -4.513 6.325 1.00 2.14 C ATOM 1108 ND1 HIS B 71 12.661 -3.560 7.154 1.00 3.29 N ATOM 1109 CD2 HIS B 71 12.143 -5.671 7.037 1.00 2.59 C ATOM 1110 CE1 HIS B 71 12.972 -4.101 8.317 1.00 4.17 C ATOM 1111 NE2 HIS B 71 12.667 -5.383 8.272 1.00 3.81 N ATOM 0 H HIS B 71 8.737 -3.837 4.427 1.00 0.43 H new ATOM 0 HA HIS B 71 10.414 -4.843 3.329 1.00 0.26 H new ATOM 0 HB2 HIS B 71 12.548 -4.363 4.254 1.00 1.36 H new ATOM 0 HB3 HIS B 71 11.473 -3.125 4.871 1.00 1.36 H new ATOM 0 HD2 HIS B 71 11.800 -6.636 6.695 1.00 2.59 H new ATOM 0 HE1 HIS B 71 13.403 -3.582 9.161 1.00 4.17 H new ATOM 0 HE2 HIS B 71 12.799 -6.051 9.031 1.00 3.81 H new ATOM 1120 N ARG B 72 11.907 -6.952 4.444 1.00 2.21 N ATOM 1121 CA ARG B 72 12.224 -8.355 4.666 1.00 3.46 C ATOM 1122 C ARG B 72 13.681 -8.646 4.323 1.00 4.52 C ATOM 1123 O ARG B 72 14.031 -8.828 3.156 1.00 5.58 O ATOM 1124 CB ARG B 72 11.301 -9.251 3.837 1.00 3.97 C ATOM 1125 CG ARG B 72 11.233 -8.861 2.368 1.00 4.43 C ATOM 1126 CD ARG B 72 9.828 -8.438 1.966 1.00 5.21 C ATOM 1127 NE ARG B 72 8.862 -9.520 2.138 1.00 5.65 N ATOM 1128 CZ ARG B 72 8.724 -10.533 1.286 1.00 6.19 C ATOM 1129 NH1 ARG B 72 9.482 -10.604 0.200 1.00 6.95 N ATOM 1130 NH2 ARG B 72 7.823 -11.478 1.519 1.00 6.14 N ATOM 0 H ARG B 72 12.691 -6.389 4.114 1.00 2.21 H new ATOM 0 HA ARG B 72 12.069 -8.571 5.723 1.00 3.46 H new ATOM 0 HB2 ARG B 72 11.644 -10.283 3.915 1.00 3.97 H new ATOM 0 HB3 ARG B 72 10.297 -9.216 4.261 1.00 3.97 H new ATOM 0 HG2 ARG B 72 11.929 -8.044 2.175 1.00 4.43 H new ATOM 0 HG3 ARG B 72 11.551 -9.703 1.752 1.00 4.43 H new ATOM 0 HD2 ARG B 72 9.522 -7.580 2.565 1.00 5.21 H new ATOM 0 HD3 ARG B 72 9.830 -8.116 0.925 1.00 5.21 H new ATOM 0 HE ARG B 72 8.258 -9.498 2.959 1.00 5.65 H new ATOM 0 HH11 ARG B 72 10.176 -9.880 0.014 1.00 6.95 H new ATOM 0 HH12 ARG B 72 9.371 -11.383 -0.449 1.00 6.95 H new ATOM 0 HH21 ARG B 72 7.236 -11.428 2.351 1.00 6.14 H new ATOM 0 HH22 ARG B 72 7.717 -12.254 0.866 1.00 6.14 H new ATOM 1144 N VAL B 73 14.526 -8.688 5.347 1.00 4.34 N ATOM 1145 CA VAL B 73 15.946 -8.956 5.158 1.00 5.27 C ATOM 1146 C VAL B 73 16.172 -10.362 4.613 1.00 4.88 C ATOM 1147 O VAL B 73 15.205 -10.956 4.091 1.00 4.84 O ATOM 1148 CB VAL B 73 16.728 -8.798 6.475 1.00 4.97 C ATOM 1149 CG1 VAL B 73 16.769 -7.338 6.899 1.00 5.74 C ATOM 1150 CG2 VAL B 73 16.113 -9.660 7.566 1.00 4.69 C ATOM 1151 OXT VAL B 73 17.315 -10.856 4.711 1.00 4.84 O ATOM 0 H VAL B 73 14.251 -8.540 6.318 1.00 4.34 H new ATOM 0 HA VAL B 73 16.312 -8.225 4.437 1.00 5.27 H new ATOM 0 HB VAL B 73 17.752 -9.134 6.312 1.00 4.97 H new ATOM 0 HG11 VAL B 73 17.326 -7.245 7.832 1.00 5.74 H new ATOM 0 HG12 VAL B 73 17.258 -6.748 6.124 1.00 5.74 H new ATOM 0 HG13 VAL B 73 15.752 -6.973 7.045 1.00 5.74 H new ATOM 0 HG21 VAL B 73 16.678 -9.536 8.490 1.00 4.69 H new ATOM 0 HG22 VAL B 73 15.079 -9.357 7.730 1.00 4.69 H new ATOM 0 HG23 VAL B 73 16.140 -10.706 7.262 1.00 4.69 H new TER 1161 VAL B 73