USER MOD reduce.3.24.130724 H: found=0, std=0, add=558, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 455 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 58 HIS : no HD1:sc= -4.23! C(o=-4.8!,f=-6.6!) USER MOD Set 1.2: A 61 LYS NZ :NH3+ -103:sc= -0.533 (180deg=0) USER MOD Set 2.1: A 48 HIS : no HE2:sc= -6.14! C(o=-5.7!,f=-10!) USER MOD Set 2.2: A 55 SER OG : rot 180:sc= 0.484 USER MOD Single : A 6 ASN : amide:sc= -4.81 K(o=-4.8,f=-12!) USER MOD Single : A 16 GLN : amide:sc= 0.0156 K(o=0.016,f=-0.95) USER MOD Single : A 20 SER OG : rot 180:sc= 0.0162 USER MOD Single : A 28 TYR OH : rot 15:sc= -1.26 USER MOD Single : A 33 GLN : amide:sc= -0.251 K(o=-0.25,f=-2.5!) USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= -5.73 K(o=-5.7,f=-12!) USER MOD Single : A 40 HIS :FLIP no HE2:sc= -3.38! C(o=-5.7!,f=-3.4!) USER MOD Single : A 41 TYR OH : rot 130:sc= -0.781 USER MOD Single : A 44 LYS NZ :NH3+ -166:sc= -0.133 (180deg=-0.339) USER MOD Single : A 45 HIS :FLIP no HD1:sc= -1.32 F(o=-1.9,f=-1.3) USER MOD Single : A 46 LYS NZ :NH3+ 145:sc= -0.132 (180deg=-0.837) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 52 SER OG : rot -73:sc= 0.799 USER MOD Single : A 60 THR OG1 : rot -84:sc= 1.36 USER MOD Single : A 64 SER OG : rot 180:sc= -0.0166 USER MOD Single : A 70 THR OG1 : rot -19:sc= 0.126 USER MOD Single : A 74 GLN : amide:sc= 0 X(o=0,f=0.021) USER MOD Single : A 75 GLN : amide:sc= -0.0464 K(o=-0.046,f=-0.92!) USER MOD Single : A 76 TYR OH : rot 133:sc= -4.59! USER MOD ----------------------------------------------------------------- ATOM 21 N VAL A 5 1.014 7.970 -10.002 1.00 0.00 N ATOM 22 CA VAL A 5 1.157 8.294 -8.590 1.00 0.00 C ATOM 23 C VAL A 5 1.511 7.030 -7.806 1.00 0.00 C ATOM 24 O VAL A 5 2.688 6.738 -7.600 1.00 0.00 O ATOM 25 CB VAL A 5 -0.122 8.966 -8.019 1.00 0.00 C ATOM 26 CG1 VAL A 5 -1.378 8.413 -8.679 1.00 0.00 C ATOM 27 CG2 VAL A 5 -0.199 8.823 -6.503 1.00 0.00 C ATOM 0 HA VAL A 5 1.966 9.017 -8.485 1.00 0.00 H new ATOM 0 HB VAL A 5 -0.060 10.029 -8.250 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -2.256 8.903 -8.258 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -1.338 8.600 -9.752 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -1.441 7.340 -8.500 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -1.106 9.305 -6.138 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -0.217 7.766 -6.238 1.00 0.00 H new ATOM 0 HG23 VAL A 5 0.671 9.296 -6.048 1.00 0.00 H new ATOM 31 N ASN A 6 0.491 6.272 -7.400 1.00 0.00 N ATOM 32 CA ASN A 6 0.687 5.018 -6.669 1.00 0.00 C ATOM 33 C ASN A 6 -0.553 4.635 -5.874 1.00 0.00 C ATOM 34 O ASN A 6 -1.099 5.432 -5.111 1.00 0.00 O ATOM 35 CB ASN A 6 1.890 5.074 -5.725 1.00 0.00 C ATOM 36 CG ASN A 6 1.917 6.336 -4.887 1.00 0.00 C ATOM 37 OD1 ASN A 6 2.760 7.209 -5.090 1.00 0.00 O ATOM 38 ND2 ASN A 6 0.996 6.434 -3.936 1.00 0.00 N ATOM 0 H ASN A 6 -0.487 6.507 -7.567 1.00 0.00 H new ATOM 0 HA ASN A 6 0.879 4.259 -7.427 1.00 0.00 H new ATOM 0 HB2 ASN A 6 1.871 4.206 -5.066 1.00 0.00 H new ATOM 0 HB3 ASN A 6 2.808 5.011 -6.309 1.00 0.00 H new ATOM 0 HD21 ASN A 6 0.967 7.259 -3.337 1.00 0.00 H new ATOM 0 HD22 ASN A 6 0.317 5.684 -3.805 1.00 0.00 H new ATOM 43 N GLU A 7 -0.968 3.392 -6.055 1.00 0.00 N ATOM 44 CA GLU A 7 -2.119 2.837 -5.366 1.00 0.00 C ATOM 45 C GLU A 7 -1.902 1.343 -5.196 1.00 0.00 C ATOM 46 O GLU A 7 -2.176 0.561 -6.106 1.00 0.00 O ATOM 47 CB GLU A 7 -3.404 3.103 -6.152 1.00 0.00 C ATOM 48 CG GLU A 7 -3.928 4.523 -5.999 1.00 0.00 C ATOM 49 CD GLU A 7 -5.362 4.567 -5.511 1.00 0.00 C ATOM 50 OE1 GLU A 7 -6.249 4.058 -6.227 1.00 0.00 O ATOM 51 OE2 GLU A 7 -5.598 5.113 -4.412 1.00 0.00 O ATOM 0 H GLU A 7 -0.512 2.736 -6.689 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.225 3.312 -4.391 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -3.222 2.904 -7.208 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -4.173 2.404 -5.823 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.293 5.067 -5.299 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.859 5.037 -6.958 1.00 0.00 H new ATOM 58 N TRP A 8 -1.377 0.951 -4.043 1.00 0.00 N ATOM 59 CA TRP A 8 -1.092 -0.447 -3.788 1.00 0.00 C ATOM 60 C TRP A 8 -2.297 -1.161 -3.199 1.00 0.00 C ATOM 61 O TRP A 8 -2.679 -0.915 -2.062 1.00 0.00 O ATOM 62 CB TRP A 8 0.105 -0.580 -2.846 1.00 0.00 C ATOM 63 CG TRP A 8 0.339 -1.991 -2.415 1.00 0.00 C ATOM 64 CD1 TRP A 8 0.962 -2.966 -3.128 1.00 0.00 C ATOM 65 CD2 TRP A 8 -0.061 -2.582 -1.181 1.00 0.00 C ATOM 66 NE1 TRP A 8 0.957 -4.140 -2.422 1.00 0.00 N ATOM 67 CE2 TRP A 8 0.341 -3.928 -1.212 1.00 0.00 C ATOM 68 CE3 TRP A 8 -0.722 -2.101 -0.053 1.00 0.00 C ATOM 69 CZ2 TRP A 8 0.100 -4.801 -0.148 1.00 0.00 C ATOM 70 CZ3 TRP A 8 -0.957 -2.962 1.000 1.00 0.00 C ATOM 71 CH2 TRP A 8 -0.547 -4.298 0.946 1.00 0.00 C ATOM 0 H TRP A 8 -1.142 1.581 -3.276 1.00 0.00 H new ATOM 0 HA TRP A 8 -0.854 -0.917 -4.742 1.00 0.00 H new ATOM 0 HB2 TRP A 8 0.998 -0.202 -3.343 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -0.058 0.043 -1.967 1.00 0.00 H new ATOM 0 HD1 TRP A 8 1.397 -2.835 -4.108 1.00 0.00 H new ATOM 0 HE1 TRP A 8 1.347 -5.027 -2.742 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.045 -1.072 -0.003 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 0.413 -5.834 -0.188 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -1.466 -2.598 1.880 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -0.746 -4.946 1.787 1.00 0.00 H new ATOM 82 N ALA A 9 -2.878 -2.060 -3.984 1.00 0.00 N ATOM 83 CA ALA A 9 -4.032 -2.829 -3.541 1.00 0.00 C ATOM 84 C ALA A 9 -3.635 -4.271 -3.264 1.00 0.00 C ATOM 85 O ALA A 9 -2.988 -4.916 -4.092 1.00 0.00 O ATOM 86 CB ALA A 9 -5.141 -2.775 -4.577 1.00 0.00 C ATOM 0 H ALA A 9 -2.568 -2.274 -4.932 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.404 -2.387 -2.616 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -5.994 -3.356 -4.227 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -5.445 -1.740 -4.731 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.780 -3.191 -5.518 1.00 0.00 H new ATOM 92 N ALA A 10 -4.007 -4.769 -2.094 1.00 0.00 N ATOM 93 CA ALA A 10 -3.668 -6.133 -1.715 1.00 0.00 C ATOM 94 C ALA A 10 -4.708 -6.743 -0.785 1.00 0.00 C ATOM 95 O ALA A 10 -5.265 -6.062 0.075 1.00 0.00 O ATOM 96 CB ALA A 10 -2.304 -6.152 -1.047 1.00 0.00 C ATOM 0 H ALA A 10 -4.540 -4.253 -1.394 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.647 -6.735 -2.623 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.052 -7.174 -0.764 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.554 -5.772 -1.741 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -2.326 -5.524 -0.157 1.00 0.00 H new ATOM 102 N GLU A 11 -4.940 -8.043 -0.946 1.00 0.00 N ATOM 103 CA GLU A 11 -5.885 -8.767 -0.104 1.00 0.00 C ATOM 104 C GLU A 11 -5.119 -9.533 0.963 1.00 0.00 C ATOM 105 O GLU A 11 -4.242 -10.347 0.652 1.00 0.00 O ATOM 106 CB GLU A 11 -6.730 -9.735 -0.931 1.00 0.00 C ATOM 107 CG GLU A 11 -7.615 -9.047 -1.958 1.00 0.00 C ATOM 108 CD GLU A 11 -8.415 -10.030 -2.790 1.00 0.00 C ATOM 109 OE1 GLU A 11 -7.976 -11.192 -2.921 1.00 0.00 O ATOM 110 OE2 GLU A 11 -9.482 -9.638 -3.309 1.00 0.00 O ATOM 0 H GLU A 11 -4.484 -8.617 -1.655 1.00 0.00 H new ATOM 0 HA GLU A 11 -6.557 -8.048 0.364 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -6.069 -10.434 -1.444 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -7.356 -10.322 -0.259 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -8.298 -8.369 -1.447 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -6.995 -8.439 -2.617 1.00 0.00 H new ATOM 117 N ILE A 12 -5.436 -9.251 2.217 1.00 0.00 N ATOM 118 CA ILE A 12 -4.769 -9.896 3.333 1.00 0.00 C ATOM 119 C ILE A 12 -5.784 -10.335 4.401 1.00 0.00 C ATOM 120 O ILE A 12 -6.480 -9.511 4.988 1.00 0.00 O ATOM 121 CB ILE A 12 -3.679 -8.969 3.936 1.00 0.00 C ATOM 122 CG1 ILE A 12 -3.571 -9.141 5.456 1.00 0.00 C ATOM 123 CG2 ILE A 12 -3.921 -7.507 3.568 1.00 0.00 C ATOM 124 CD1 ILE A 12 -4.493 -8.230 6.244 1.00 0.00 C ATOM 0 H ILE A 12 -6.153 -8.578 2.486 1.00 0.00 H new ATOM 0 HA ILE A 12 -4.273 -10.793 2.960 1.00 0.00 H new ATOM 0 HB ILE A 12 -2.726 -9.269 3.500 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -3.794 -10.177 5.711 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -2.542 -8.952 5.761 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -3.139 -6.887 4.007 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -3.905 -7.397 2.484 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -4.892 -7.191 3.950 1.00 0.00 H new ATOM 0 HD11 ILE A 12 -4.359 -8.411 7.310 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -4.256 -7.190 6.019 1.00 0.00 H new ATOM 0 HD13 ILE A 12 -5.528 -8.434 5.969 1.00 0.00 H new ATOM 128 N PRO A 13 -5.903 -11.655 4.632 1.00 0.00 N ATOM 129 CA PRO A 13 -6.860 -12.225 5.598 1.00 0.00 C ATOM 130 C PRO A 13 -6.637 -11.818 7.058 1.00 0.00 C ATOM 131 O PRO A 13 -7.580 -11.406 7.734 1.00 0.00 O ATOM 132 CB PRO A 13 -6.659 -13.739 5.456 1.00 0.00 C ATOM 133 CG PRO A 13 -5.999 -13.926 4.137 1.00 0.00 C ATOM 134 CD PRO A 13 -5.149 -12.709 3.932 1.00 0.00 C ATOM 0 HA PRO A 13 -7.863 -11.862 5.375 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -6.041 -14.131 6.264 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -7.611 -14.268 5.498 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -5.394 -14.832 4.127 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -6.737 -14.027 3.341 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -4.152 -12.838 4.352 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.022 -12.479 2.874 1.00 0.00 H new ATOM 142 N GLY A 14 -5.416 -11.988 7.570 1.00 0.00 N ATOM 143 CA GLY A 14 -5.169 -11.683 8.974 1.00 0.00 C ATOM 144 C GLY A 14 -4.123 -10.616 9.242 1.00 0.00 C ATOM 145 O GLY A 14 -4.009 -10.139 10.371 1.00 0.00 O ATOM 0 H GLY A 14 -4.607 -12.325 7.049 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -6.108 -11.367 9.429 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -4.863 -12.600 9.478 1.00 0.00 H new ATOM 149 N GLY A 15 -3.358 -10.236 8.233 1.00 0.00 N ATOM 150 CA GLY A 15 -2.335 -9.223 8.430 1.00 0.00 C ATOM 151 C GLY A 15 -2.909 -7.834 8.656 1.00 0.00 C ATOM 152 O GLY A 15 -2.255 -6.839 8.360 1.00 0.00 O ATOM 0 H GLY A 15 -3.423 -10.606 7.285 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -1.719 -9.499 9.286 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -1.680 -9.202 7.559 1.00 0.00 H new ATOM 156 N GLN A 16 -4.136 -7.763 9.173 1.00 0.00 N ATOM 157 CA GLN A 16 -4.793 -6.486 9.428 1.00 0.00 C ATOM 158 C GLN A 16 -3.918 -5.576 10.284 1.00 0.00 C ATOM 159 O GLN A 16 -3.527 -4.491 9.852 1.00 0.00 O ATOM 160 CB GLN A 16 -6.137 -6.719 10.121 1.00 0.00 C ATOM 161 CG GLN A 16 -7.255 -7.104 9.166 1.00 0.00 C ATOM 162 CD GLN A 16 -8.578 -7.320 9.876 1.00 0.00 C ATOM 163 OE1 GLN A 16 -8.735 -6.967 11.044 1.00 0.00 O ATOM 164 NE2 GLN A 16 -9.538 -7.905 9.170 1.00 0.00 N ATOM 0 H GLN A 16 -4.694 -8.579 9.423 1.00 0.00 H new ATOM 0 HA GLN A 16 -4.959 -5.994 8.470 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -6.020 -7.505 10.867 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -6.423 -5.813 10.655 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -7.373 -6.322 8.416 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -6.978 -8.015 8.636 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -9.364 -8.182 8.204 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -10.450 -8.078 9.594 1.00 0.00 H new ATOM 171 N GLU A 17 -3.609 -6.026 11.496 1.00 0.00 N ATOM 172 CA GLU A 17 -2.774 -5.252 12.408 1.00 0.00 C ATOM 173 C GLU A 17 -1.462 -4.863 11.734 1.00 0.00 C ATOM 174 O GLU A 17 -0.874 -3.827 12.042 1.00 0.00 O ATOM 175 CB GLU A 17 -2.493 -6.051 13.681 1.00 0.00 C ATOM 176 CG GLU A 17 -3.750 -6.475 14.424 1.00 0.00 C ATOM 177 CD GLU A 17 -4.095 -5.541 15.566 1.00 0.00 C ATOM 178 OE1 GLU A 17 -3.319 -5.486 16.544 1.00 0.00 O ATOM 179 OE2 GLU A 17 -5.141 -4.862 15.484 1.00 0.00 O ATOM 0 H GLU A 17 -3.924 -6.922 11.869 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.311 -4.342 12.675 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.917 -6.939 13.422 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -1.872 -5.451 14.347 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.586 -6.512 13.725 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.615 -7.484 14.813 1.00 0.00 H new ATOM 186 N ALA A 18 -1.014 -5.705 10.810 1.00 0.00 N ATOM 187 CA ALA A 18 0.222 -5.457 10.081 1.00 0.00 C ATOM 188 C ALA A 18 -0.008 -4.468 8.944 1.00 0.00 C ATOM 189 O ALA A 18 0.810 -3.583 8.705 1.00 0.00 O ATOM 190 CB ALA A 18 0.788 -6.762 9.540 1.00 0.00 C ATOM 0 H ALA A 18 -1.491 -6.568 10.548 1.00 0.00 H new ATOM 0 HA ALA A 18 0.944 -5.021 10.772 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.712 -6.561 8.997 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.994 -7.440 10.368 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.064 -7.221 8.866 1.00 0.00 H new ATOM 196 N ALA A 19 -1.138 -4.622 8.257 1.00 0.00 N ATOM 197 CA ALA A 19 -1.497 -3.747 7.150 1.00 0.00 C ATOM 198 C ALA A 19 -1.469 -2.295 7.597 1.00 0.00 C ATOM 199 O ALA A 19 -0.777 -1.460 7.011 1.00 0.00 O ATOM 200 CB ALA A 19 -2.872 -4.125 6.618 1.00 0.00 C ATOM 0 H ALA A 19 -1.824 -5.352 8.452 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.770 -3.868 6.347 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -3.135 -3.467 5.790 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.856 -5.158 6.270 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.611 -4.021 7.413 1.00 0.00 H new ATOM 206 N SER A 20 -2.212 -2.006 8.652 1.00 0.00 N ATOM 207 CA SER A 20 -2.262 -0.662 9.197 1.00 0.00 C ATOM 208 C SER A 20 -0.905 -0.288 9.780 1.00 0.00 C ATOM 209 O SER A 20 -0.563 0.890 9.891 1.00 0.00 O ATOM 210 CB SER A 20 -3.343 -0.560 10.274 1.00 0.00 C ATOM 211 OG SER A 20 -4.464 -1.364 9.950 1.00 0.00 O ATOM 0 H SER A 20 -2.789 -2.685 9.148 1.00 0.00 H new ATOM 0 HA SER A 20 -2.509 0.032 8.393 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.934 -0.872 11.235 1.00 0.00 H new ATOM 0 HB3 SER A 20 -3.656 0.479 10.382 1.00 0.00 H new ATOM 0 HG SER A 20 -5.140 -1.282 10.655 1.00 0.00 H new ATOM 217 N ALA A 21 -0.135 -1.307 10.153 1.00 0.00 N ATOM 218 CA ALA A 21 1.181 -1.104 10.725 1.00 0.00 C ATOM 219 C ALA A 21 2.199 -0.701 9.664 1.00 0.00 C ATOM 220 O ALA A 21 3.097 0.095 9.933 1.00 0.00 O ATOM 221 CB ALA A 21 1.640 -2.360 11.450 1.00 0.00 C ATOM 0 H ALA A 21 -0.408 -2.286 10.066 1.00 0.00 H new ATOM 0 HA ALA A 21 1.109 -0.286 11.441 1.00 0.00 H new ATOM 0 HB1 ALA A 21 2.630 -2.194 11.875 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.937 -2.596 12.249 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.682 -3.191 10.746 1.00 0.00 H new ATOM 227 N ILE A 22 2.059 -1.247 8.457 1.00 0.00 N ATOM 228 CA ILE A 22 2.980 -0.924 7.374 1.00 0.00 C ATOM 229 C ILE A 22 2.927 0.561 7.064 1.00 0.00 C ATOM 230 O ILE A 22 3.946 1.250 7.073 1.00 0.00 O ATOM 231 CB ILE A 22 2.681 -1.705 6.070 1.00 0.00 C ATOM 232 CG1 ILE A 22 1.905 -3.000 6.346 1.00 0.00 C ATOM 233 CG2 ILE A 22 3.980 -2.007 5.346 1.00 0.00 C ATOM 234 CD1 ILE A 22 1.820 -3.931 5.153 1.00 0.00 C ATOM 0 H ILE A 22 1.324 -1.908 8.208 1.00 0.00 H new ATOM 0 HA ILE A 22 3.971 -1.215 7.723 1.00 0.00 H new ATOM 0 HB ILE A 22 2.050 -1.080 5.438 1.00 0.00 H new ATOM 0 HG12 ILE A 22 2.380 -3.528 7.173 1.00 0.00 H new ATOM 0 HG13 ILE A 22 0.895 -2.745 6.668 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.766 -2.556 4.429 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.485 -1.073 5.100 1.00 0.00 H new ATOM 0 HG23 ILE A 22 4.623 -2.609 5.988 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.257 -4.823 5.427 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.317 -3.423 4.330 1.00 0.00 H new ATOM 0 HD13 ILE A 22 2.825 -4.217 4.843 1.00 0.00 H new ATOM 238 N ALA A 23 1.721 1.049 6.797 1.00 0.00 N ATOM 239 CA ALA A 23 1.517 2.457 6.486 1.00 0.00 C ATOM 240 C ALA A 23 2.195 3.341 7.525 1.00 0.00 C ATOM 241 O ALA A 23 2.774 4.377 7.198 1.00 0.00 O ATOM 242 CB ALA A 23 0.027 2.763 6.410 1.00 0.00 C ATOM 0 H ALA A 23 0.869 0.488 6.790 1.00 0.00 H new ATOM 0 HA ALA A 23 1.968 2.670 5.517 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -0.116 3.818 6.177 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -0.430 2.154 5.630 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -0.440 2.536 7.368 1.00 0.00 H new ATOM 248 N GLU A 24 2.118 2.918 8.779 1.00 0.00 N ATOM 249 CA GLU A 24 2.719 3.658 9.878 1.00 0.00 C ATOM 250 C GLU A 24 4.218 3.379 9.986 1.00 0.00 C ATOM 251 O GLU A 24 4.990 4.242 10.406 1.00 0.00 O ATOM 252 CB GLU A 24 2.031 3.295 11.194 1.00 0.00 C ATOM 253 CG GLU A 24 0.519 3.441 11.150 1.00 0.00 C ATOM 254 CD GLU A 24 -0.173 2.684 12.267 1.00 0.00 C ATOM 255 OE1 GLU A 24 0.350 2.690 13.401 1.00 0.00 O ATOM 256 OE2 GLU A 24 -1.238 2.087 12.007 1.00 0.00 O ATOM 0 H GLU A 24 1.642 2.061 9.061 1.00 0.00 H new ATOM 0 HA GLU A 24 2.585 4.721 9.676 1.00 0.00 H new ATOM 0 HB2 GLU A 24 2.281 2.266 11.453 1.00 0.00 H new ATOM 0 HB3 GLU A 24 2.426 3.929 11.988 1.00 0.00 H new ATOM 0 HG2 GLU A 24 0.258 4.497 11.216 1.00 0.00 H new ATOM 0 HG3 GLU A 24 0.151 3.081 10.189 1.00 0.00 H new ATOM 263 N GLU A 25 4.618 2.164 9.627 1.00 0.00 N ATOM 264 CA GLU A 25 6.021 1.760 9.705 1.00 0.00 C ATOM 265 C GLU A 25 6.877 2.434 8.635 1.00 0.00 C ATOM 266 O GLU A 25 7.965 2.929 8.926 1.00 0.00 O ATOM 267 CB GLU A 25 6.146 0.240 9.581 1.00 0.00 C ATOM 268 CG GLU A 25 7.315 -0.338 10.361 1.00 0.00 C ATOM 269 CD GLU A 25 6.883 -0.978 11.667 1.00 0.00 C ATOM 270 OE1 GLU A 25 6.219 -2.034 11.618 1.00 0.00 O ATOM 271 OE2 GLU A 25 7.209 -0.423 12.737 1.00 0.00 O ATOM 0 H GLU A 25 3.991 1.439 9.278 1.00 0.00 H new ATOM 0 HA GLU A 25 6.391 2.081 10.679 1.00 0.00 H new ATOM 0 HB2 GLU A 25 5.223 -0.222 9.930 1.00 0.00 H new ATOM 0 HB3 GLU A 25 6.256 -0.023 8.529 1.00 0.00 H new ATOM 0 HG2 GLU A 25 7.825 -1.081 9.748 1.00 0.00 H new ATOM 0 HG3 GLU A 25 8.036 0.453 10.569 1.00 0.00 H new ATOM 278 N LEU A 26 6.393 2.449 7.396 1.00 0.00 N ATOM 279 CA LEU A 26 7.143 3.064 6.302 1.00 0.00 C ATOM 280 C LEU A 26 6.771 4.535 6.155 1.00 0.00 C ATOM 281 O LEU A 26 7.640 5.407 6.139 1.00 0.00 O ATOM 282 CB LEU A 26 6.921 2.327 4.966 1.00 0.00 C ATOM 283 CG LEU A 26 5.904 1.180 4.976 1.00 0.00 C ATOM 284 CD1 LEU A 26 4.562 1.658 4.446 1.00 0.00 C ATOM 285 CD2 LEU A 26 6.417 0.011 4.148 1.00 0.00 C ATOM 0 H LEU A 26 5.495 2.048 7.125 1.00 0.00 H new ATOM 0 HA LEU A 26 8.201 2.986 6.554 1.00 0.00 H new ATOM 0 HB2 LEU A 26 6.603 3.058 4.222 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.880 1.930 4.633 1.00 0.00 H new ATOM 0 HG LEU A 26 5.770 0.843 6.004 1.00 0.00 H new ATOM 0 HD11 LEU A 26 3.851 0.832 4.459 1.00 0.00 H new ATOM 0 HD12 LEU A 26 4.190 2.468 5.074 1.00 0.00 H new ATOM 0 HD13 LEU A 26 4.682 2.017 3.424 1.00 0.00 H new ATOM 0 HD21 LEU A 26 5.684 -0.796 4.164 1.00 0.00 H new ATOM 0 HD22 LEU A 26 6.576 0.336 3.120 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.359 -0.345 4.566 1.00 0.00 H new ATOM 291 N GLY A 27 5.476 4.804 6.052 1.00 0.00 N ATOM 292 CA GLY A 27 5.012 6.173 5.912 1.00 0.00 C ATOM 293 C GLY A 27 3.994 6.333 4.802 1.00 0.00 C ATOM 294 O GLY A 27 4.237 7.039 3.823 1.00 0.00 O ATOM 0 H GLY A 27 4.738 4.100 6.063 1.00 0.00 H new ATOM 0 HA2 GLY A 27 4.572 6.501 6.854 1.00 0.00 H new ATOM 0 HA3 GLY A 27 5.864 6.823 5.715 1.00 0.00 H new ATOM 298 N TYR A 28 2.850 5.676 4.954 1.00 0.00 N ATOM 299 CA TYR A 28 1.788 5.745 3.958 1.00 0.00 C ATOM 300 C TYR A 28 0.417 5.719 4.625 1.00 0.00 C ATOM 301 O TYR A 28 0.292 5.366 5.796 1.00 0.00 O ATOM 302 CB TYR A 28 1.893 4.568 2.982 1.00 0.00 C ATOM 303 CG TYR A 28 3.051 4.658 2.013 1.00 0.00 C ATOM 304 CD1 TYR A 28 4.362 4.512 2.447 1.00 0.00 C ATOM 305 CD2 TYR A 28 2.829 4.877 0.658 1.00 0.00 C ATOM 306 CE1 TYR A 28 5.420 4.585 1.559 1.00 0.00 C ATOM 307 CE2 TYR A 28 3.880 4.952 -0.235 1.00 0.00 C ATOM 308 CZ TYR A 28 5.173 4.806 0.220 1.00 0.00 C ATOM 309 OH TYR A 28 6.223 4.882 -0.666 1.00 0.00 O ATOM 0 H TYR A 28 2.634 5.088 5.759 1.00 0.00 H new ATOM 0 HA TYR A 28 1.903 6.682 3.413 1.00 0.00 H new ATOM 0 HB2 TYR A 28 1.986 3.645 3.554 1.00 0.00 H new ATOM 0 HB3 TYR A 28 0.965 4.499 2.414 1.00 0.00 H new ATOM 0 HD1 TYR A 28 4.559 4.339 3.495 1.00 0.00 H new ATOM 0 HD2 TYR A 28 1.817 4.990 0.298 1.00 0.00 H new ATOM 0 HE1 TYR A 28 6.434 4.470 1.912 1.00 0.00 H new ATOM 0 HE2 TYR A 28 3.690 5.124 -1.284 1.00 0.00 H new ATOM 0 HH TYR A 28 7.034 4.529 -0.244 1.00 0.00 H new ATOM 319 N ASP A 29 -0.613 6.065 3.861 1.00 0.00 N ATOM 320 CA ASP A 29 -1.980 6.046 4.367 1.00 0.00 C ATOM 321 C ASP A 29 -2.684 4.805 3.844 1.00 0.00 C ATOM 322 O ASP A 29 -2.918 4.678 2.642 1.00 0.00 O ATOM 323 CB ASP A 29 -2.742 7.302 3.939 1.00 0.00 C ATOM 324 CG ASP A 29 -2.221 8.555 4.617 1.00 0.00 C ATOM 325 OD1 ASP A 29 -1.929 8.496 5.830 1.00 0.00 O ATOM 326 OD2 ASP A 29 -2.104 9.594 3.934 1.00 0.00 O ATOM 0 H ASP A 29 -0.527 6.362 2.889 1.00 0.00 H new ATOM 0 HA ASP A 29 -1.954 6.027 5.457 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -2.666 7.419 2.858 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -3.800 7.179 4.173 1.00 0.00 H new ATOM 331 N LEU A 30 -2.990 3.874 4.736 1.00 0.00 N ATOM 332 CA LEU A 30 -3.630 2.635 4.327 1.00 0.00 C ATOM 333 C LEU A 30 -5.143 2.725 4.328 1.00 0.00 C ATOM 334 O LEU A 30 -5.766 2.968 5.360 1.00 0.00 O ATOM 335 CB LEU A 30 -3.202 1.475 5.215 1.00 0.00 C ATOM 336 CG LEU A 30 -3.407 0.095 4.587 1.00 0.00 C ATOM 337 CD1 LEU A 30 -3.056 -1.005 5.574 1.00 0.00 C ATOM 338 CD2 LEU A 30 -4.834 -0.061 4.089 1.00 0.00 C ATOM 0 H LEU A 30 -2.808 3.952 5.737 1.00 0.00 H new ATOM 0 HA LEU A 30 -3.302 2.458 3.303 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -2.148 1.594 5.466 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.760 1.523 6.150 1.00 0.00 H new ATOM 0 HG LEU A 30 -2.737 0.007 3.732 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.210 -1.977 5.105 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.012 -0.907 5.872 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -3.694 -0.922 6.454 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -4.959 -1.049 3.646 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -5.525 0.052 4.924 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -5.043 0.702 3.339 1.00 0.00 H new ATOM 344 N LEU A 31 -5.717 2.454 3.163 1.00 0.00 N ATOM 345 CA LEU A 31 -7.147 2.427 2.987 1.00 0.00 C ATOM 346 C LEU A 31 -7.504 1.381 1.946 1.00 0.00 C ATOM 347 O LEU A 31 -7.406 1.617 0.746 1.00 0.00 O ATOM 348 CB LEU A 31 -7.703 3.790 2.556 1.00 0.00 C ATOM 349 CG LEU A 31 -7.294 4.994 3.411 1.00 0.00 C ATOM 350 CD1 LEU A 31 -7.592 4.738 4.880 1.00 0.00 C ATOM 351 CD2 LEU A 31 -5.822 5.329 3.204 1.00 0.00 C ATOM 0 H LEU A 31 -5.192 2.247 2.313 1.00 0.00 H new ATOM 0 HA LEU A 31 -7.596 2.178 3.948 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -7.389 3.978 1.529 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -8.791 3.729 2.551 1.00 0.00 H new ATOM 0 HG LEU A 31 -7.883 5.854 3.092 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -7.294 5.606 5.468 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -8.660 4.562 5.009 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.036 3.863 5.217 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -5.554 6.187 3.821 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -5.211 4.473 3.488 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -5.647 5.568 2.155 1.00 0.00 H new ATOM 357 N GLY A 32 -7.891 0.214 2.416 1.00 0.00 N ATOM 358 CA GLY A 32 -8.239 -0.862 1.502 1.00 0.00 C ATOM 359 C GLY A 32 -9.295 -1.813 2.038 1.00 0.00 C ATOM 360 O GLY A 32 -9.794 -2.653 1.295 1.00 0.00 O ATOM 0 H GLY A 32 -7.973 -0.015 3.406 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.596 -0.429 0.567 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -7.339 -1.430 1.267 1.00 0.00 H new ATOM 364 N GLN A 33 -9.641 -1.699 3.316 1.00 0.00 N ATOM 365 CA GLN A 33 -10.641 -2.583 3.901 1.00 0.00 C ATOM 366 C GLN A 33 -12.044 -2.009 3.743 1.00 0.00 C ATOM 367 O GLN A 33 -12.397 -1.014 4.377 1.00 0.00 O ATOM 368 CB GLN A 33 -10.339 -2.828 5.379 1.00 0.00 C ATOM 369 CG GLN A 33 -10.155 -1.551 6.183 1.00 0.00 C ATOM 370 CD GLN A 33 -10.879 -1.590 7.514 1.00 0.00 C ATOM 371 OE1 GLN A 33 -11.417 -2.624 7.911 1.00 0.00 O ATOM 372 NE2 GLN A 33 -10.897 -0.461 8.212 1.00 0.00 N ATOM 0 H GLN A 33 -9.249 -1.012 3.960 1.00 0.00 H new ATOM 0 HA GLN A 33 -10.599 -3.533 3.368 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -11.152 -3.408 5.816 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -9.436 -3.432 5.461 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -9.092 -1.386 6.357 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -10.518 -0.704 5.601 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -10.438 0.373 7.845 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -11.370 -0.427 9.115 1.00 0.00 H new ATOM 379 N ILE A 34 -12.839 -2.649 2.894 1.00 0.00 N ATOM 380 CA ILE A 34 -14.209 -2.215 2.648 1.00 0.00 C ATOM 381 C ILE A 34 -15.174 -2.868 3.623 1.00 0.00 C ATOM 382 O ILE A 34 -16.293 -2.396 3.822 1.00 0.00 O ATOM 383 CB ILE A 34 -14.670 -2.555 1.216 1.00 0.00 C ATOM 384 CG1 ILE A 34 -13.581 -2.226 0.197 1.00 0.00 C ATOM 385 CG2 ILE A 34 -15.953 -1.811 0.882 1.00 0.00 C ATOM 386 CD1 ILE A 34 -12.617 -3.364 -0.045 1.00 0.00 C ATOM 0 H ILE A 34 -12.557 -3.473 2.363 1.00 0.00 H new ATOM 0 HA ILE A 34 -14.215 -1.133 2.783 1.00 0.00 H new ATOM 0 HB ILE A 34 -14.865 -3.626 1.168 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -14.050 -1.951 -0.748 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -13.023 -1.355 0.542 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -16.265 -2.061 -0.132 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -16.735 -2.100 1.584 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -15.780 -0.737 0.954 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -11.871 -3.059 -0.779 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -12.120 -3.625 0.889 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -13.163 -4.230 -0.420 1.00 0.00 H new ATOM 390 N GLY A 35 -14.737 -3.969 4.208 1.00 0.00 N ATOM 391 CA GLY A 35 -15.572 -4.698 5.141 1.00 0.00 C ATOM 392 C GLY A 35 -16.261 -5.862 4.462 1.00 0.00 C ATOM 393 O GLY A 35 -16.466 -6.916 5.064 1.00 0.00 O ATOM 0 H GLY A 35 -13.814 -4.375 4.054 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -14.964 -5.064 5.968 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -16.319 -4.027 5.566 1.00 0.00 H new ATOM 397 N SER A 36 -16.603 -5.666 3.193 1.00 0.00 N ATOM 398 CA SER A 36 -17.255 -6.699 2.401 1.00 0.00 C ATOM 399 C SER A 36 -16.303 -7.869 2.184 1.00 0.00 C ATOM 400 O SER A 36 -16.720 -9.025 2.111 1.00 0.00 O ATOM 401 CB SER A 36 -17.693 -6.124 1.052 1.00 0.00 C ATOM 402 OG SER A 36 -17.934 -7.154 0.109 1.00 0.00 O ATOM 0 H SER A 36 -16.437 -4.795 2.690 1.00 0.00 H new ATOM 0 HA SER A 36 -18.135 -7.054 2.938 1.00 0.00 H new ATOM 0 HB2 SER A 36 -18.597 -5.529 1.184 1.00 0.00 H new ATOM 0 HB3 SER A 36 -16.922 -5.453 0.672 1.00 0.00 H new ATOM 0 HG SER A 36 -18.214 -6.759 -0.743 1.00 0.00 H new ATOM 408 N LEU A 37 -15.017 -7.548 2.085 1.00 0.00 N ATOM 409 CA LEU A 37 -13.980 -8.553 1.879 1.00 0.00 C ATOM 410 C LEU A 37 -13.125 -8.721 3.129 1.00 0.00 C ATOM 411 O LEU A 37 -12.445 -9.733 3.297 1.00 0.00 O ATOM 412 CB LEU A 37 -13.096 -8.159 0.693 1.00 0.00 C ATOM 413 CG LEU A 37 -12.896 -6.652 0.516 1.00 0.00 C ATOM 414 CD1 LEU A 37 -12.268 -6.045 1.761 1.00 0.00 C ATOM 415 CD2 LEU A 37 -12.041 -6.360 -0.706 1.00 0.00 C ATOM 0 H LEU A 37 -14.666 -6.592 2.145 1.00 0.00 H new ATOM 0 HA LEU A 37 -14.467 -9.505 1.666 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -12.120 -8.629 0.813 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -13.535 -8.563 -0.219 1.00 0.00 H new ATOM 0 HG LEU A 37 -13.875 -6.196 0.365 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -12.134 -4.973 1.615 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -12.920 -6.216 2.618 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -11.299 -6.510 1.944 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -11.913 -5.283 -0.811 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -11.065 -6.832 -0.589 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -12.531 -6.756 -1.596 1.00 0.00 H new ATOM 421 N GLU A 38 -13.177 -7.718 3.999 1.00 0.00 N ATOM 422 CA GLU A 38 -12.423 -7.713 5.254 1.00 0.00 C ATOM 423 C GLU A 38 -11.090 -8.438 5.124 1.00 0.00 C ATOM 424 O GLU A 38 -10.921 -9.552 5.622 1.00 0.00 O ATOM 425 CB GLU A 38 -13.252 -8.345 6.357 1.00 0.00 C ATOM 426 CG GLU A 38 -13.933 -7.334 7.266 1.00 0.00 C ATOM 427 CD GLU A 38 -13.446 -7.415 8.699 1.00 0.00 C ATOM 428 OE1 GLU A 38 -12.352 -6.884 8.986 1.00 0.00 O ATOM 429 OE2 GLU A 38 -14.159 -8.010 9.535 1.00 0.00 O ATOM 0 H GLU A 38 -13.744 -6.882 3.856 1.00 0.00 H new ATOM 0 HA GLU A 38 -12.207 -6.674 5.504 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -14.011 -8.985 5.907 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -12.610 -8.987 6.960 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -13.756 -6.329 6.882 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -15.010 -7.498 7.243 1.00 0.00 H new ATOM 436 N ASN A 39 -10.152 -7.792 4.454 1.00 0.00 N ATOM 437 CA ASN A 39 -8.821 -8.357 4.246 1.00 0.00 C ATOM 438 C ASN A 39 -7.979 -7.465 3.338 1.00 0.00 C ATOM 439 O ASN A 39 -6.760 -7.403 3.462 1.00 0.00 O ATOM 440 CB ASN A 39 -8.935 -9.786 3.683 1.00 0.00 C ATOM 441 CG ASN A 39 -8.485 -9.913 2.239 1.00 0.00 C ATOM 442 OD1 ASN A 39 -7.548 -10.649 1.931 1.00 0.00 O ATOM 443 ND2 ASN A 39 -9.158 -9.200 1.345 1.00 0.00 N ATOM 0 H ASN A 39 -10.285 -6.869 4.040 1.00 0.00 H new ATOM 0 HA ASN A 39 -8.311 -8.408 5.208 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -8.339 -10.458 4.300 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -9.971 -10.116 3.761 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -8.905 -9.249 0.358 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -9.928 -8.603 1.645 1.00 0.00 H new ATOM 448 N HIS A 40 -8.649 -6.786 2.430 1.00 0.00 N ATOM 449 CA HIS A 40 -8.004 -5.887 1.485 1.00 0.00 C ATOM 450 C HIS A 40 -7.488 -4.636 2.194 1.00 0.00 C ATOM 451 O HIS A 40 -8.158 -4.081 3.063 1.00 0.00 O ATOM 452 CB HIS A 40 -8.993 -5.502 0.383 1.00 0.00 C ATOM 453 CG HIS A 40 -8.399 -5.502 -0.992 1.00 0.00 C ATOM 454 ND1 HIS A 40 -8.835 -6.067 -2.143 1.00 0.00 N flip ATOM 455 CD2 HIS A 40 -7.218 -4.864 -1.305 1.00 0.00 C flip ATOM 456 CE1 HIS A 40 -7.919 -5.761 -3.119 1.00 0.00 C flip ATOM 457 NE2 HIS A 40 -6.953 -5.034 -2.588 1.00 0.00 N flip ATOM 0 H HIS A 40 -9.662 -6.840 2.323 1.00 0.00 H new ATOM 0 HA HIS A 40 -7.152 -6.400 1.039 1.00 0.00 H new ATOM 0 HB2 HIS A 40 -9.834 -6.195 0.405 1.00 0.00 H new ATOM 0 HB3 HIS A 40 -9.391 -4.510 0.596 1.00 0.00 H new ATOM 0 HD1 HIS A 40 -9.685 -6.617 -2.263 1.00 0.00 H new ATOM 0 HD2 HIS A 40 -6.604 -4.311 -0.609 1.00 0.00 H new ATOM 0 HE1 HIS A 40 -7.979 -6.066 -4.153 1.00 0.00 H new ATOM 466 N TYR A 41 -6.289 -4.202 1.816 1.00 0.00 N ATOM 467 CA TYR A 41 -5.671 -3.021 2.412 1.00 0.00 C ATOM 468 C TYR A 41 -4.747 -2.348 1.394 1.00 0.00 C ATOM 469 O TYR A 41 -3.865 -2.998 0.833 1.00 0.00 O ATOM 470 CB TYR A 41 -4.898 -3.427 3.673 1.00 0.00 C ATOM 471 CG TYR A 41 -5.789 -3.640 4.885 1.00 0.00 C ATOM 472 CD1 TYR A 41 -6.127 -2.588 5.738 1.00 0.00 C ATOM 473 CD2 TYR A 41 -6.298 -4.901 5.174 1.00 0.00 C ATOM 474 CE1 TYR A 41 -6.940 -2.795 6.837 1.00 0.00 C ATOM 475 CE2 TYR A 41 -7.112 -5.111 6.272 1.00 0.00 C ATOM 476 CZ TYR A 41 -7.429 -4.056 7.099 1.00 0.00 C ATOM 477 OH TYR A 41 -8.240 -4.262 8.192 1.00 0.00 O ATOM 0 H TYR A 41 -5.724 -4.653 1.096 1.00 0.00 H new ATOM 0 HA TYR A 41 -6.443 -2.306 2.695 1.00 0.00 H new ATOM 0 HB2 TYR A 41 -4.346 -4.345 3.472 1.00 0.00 H new ATOM 0 HB3 TYR A 41 -4.162 -2.656 3.903 1.00 0.00 H new ATOM 0 HD1 TYR A 41 -5.748 -1.597 5.536 1.00 0.00 H new ATOM 0 HD2 TYR A 41 -6.053 -5.732 4.529 1.00 0.00 H new ATOM 0 HE1 TYR A 41 -7.191 -1.971 7.488 1.00 0.00 H new ATOM 0 HE2 TYR A 41 -7.498 -6.098 6.480 1.00 0.00 H new ATOM 0 HH TYR A 41 -9.045 -4.747 7.915 1.00 0.00 H new ATOM 487 N LEU A 42 -4.964 -1.055 1.126 1.00 0.00 N ATOM 488 CA LEU A 42 -4.147 -0.350 0.137 1.00 0.00 C ATOM 489 C LEU A 42 -3.467 0.891 0.724 1.00 0.00 C ATOM 490 O LEU A 42 -4.043 1.597 1.542 1.00 0.00 O ATOM 491 CB LEU A 42 -5.027 0.011 -1.074 1.00 0.00 C ATOM 492 CG LEU A 42 -4.790 1.385 -1.720 1.00 0.00 C ATOM 493 CD1 LEU A 42 -4.593 1.247 -3.224 1.00 0.00 C ATOM 494 CD2 LEU A 42 -5.961 2.310 -1.422 1.00 0.00 C ATOM 0 H LEU A 42 -5.684 -0.486 1.571 1.00 0.00 H new ATOM 0 HA LEU A 42 -3.342 -1.011 -0.183 1.00 0.00 H new ATOM 0 HB2 LEU A 42 -4.882 -0.753 -1.838 1.00 0.00 H new ATOM 0 HB3 LEU A 42 -6.070 -0.042 -0.763 1.00 0.00 H new ATOM 0 HG LEU A 42 -3.883 1.815 -1.296 1.00 0.00 H new ATOM 0 HD11 LEU A 42 -4.427 2.232 -3.661 1.00 0.00 H new ATOM 0 HD12 LEU A 42 -3.729 0.612 -3.421 1.00 0.00 H new ATOM 0 HD13 LEU A 42 -5.482 0.798 -3.668 1.00 0.00 H new ATOM 0 HD21 LEU A 42 -5.784 3.281 -1.884 1.00 0.00 H new ATOM 0 HD22 LEU A 42 -6.877 1.878 -1.825 1.00 0.00 H new ATOM 0 HD23 LEU A 42 -6.062 2.434 -0.344 1.00 0.00 H new ATOM 500 N PHE A 43 -2.234 1.153 0.277 1.00 0.00 N ATOM 501 CA PHE A 43 -1.469 2.312 0.745 1.00 0.00 C ATOM 502 C PHE A 43 -1.340 3.371 -0.350 1.00 0.00 C ATOM 503 O PHE A 43 -1.303 3.048 -1.538 1.00 0.00 O ATOM 504 CB PHE A 43 -0.059 1.902 1.184 1.00 0.00 C ATOM 505 CG PHE A 43 -0.009 0.831 2.235 1.00 0.00 C ATOM 506 CD1 PHE A 43 -0.511 1.056 3.507 1.00 0.00 C ATOM 507 CD2 PHE A 43 0.560 -0.399 1.953 1.00 0.00 C ATOM 508 CE1 PHE A 43 -0.450 0.070 4.473 1.00 0.00 C ATOM 509 CE2 PHE A 43 0.625 -1.386 2.914 1.00 0.00 C ATOM 510 CZ PHE A 43 0.118 -1.152 4.176 1.00 0.00 C ATOM 0 H PHE A 43 -1.745 0.577 -0.409 1.00 0.00 H new ATOM 0 HA PHE A 43 -2.015 2.726 1.593 1.00 0.00 H new ATOM 0 HB2 PHE A 43 0.492 1.558 0.309 1.00 0.00 H new ATOM 0 HB3 PHE A 43 0.459 2.784 1.560 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -0.954 2.012 3.746 1.00 0.00 H new ATOM 0 HD2 PHE A 43 0.958 -0.588 0.967 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -0.847 0.256 5.460 1.00 0.00 H new ATOM 0 HE2 PHE A 43 1.072 -2.341 2.679 1.00 0.00 H new ATOM 0 HZ PHE A 43 0.166 -1.924 4.930 1.00 0.00 H new ATOM 520 N LYS A 44 -1.240 4.633 0.064 1.00 0.00 N ATOM 521 CA LYS A 44 -1.081 5.746 -0.872 1.00 0.00 C ATOM 522 C LYS A 44 -0.296 6.880 -0.222 1.00 0.00 C ATOM 523 O LYS A 44 -0.790 7.547 0.688 1.00 0.00 O ATOM 524 CB LYS A 44 -2.441 6.264 -1.346 1.00 0.00 C ATOM 525 CG LYS A 44 -3.440 5.167 -1.660 1.00 0.00 C ATOM 526 CD LYS A 44 -4.144 4.691 -0.400 1.00 0.00 C ATOM 527 CE LYS A 44 -5.560 5.242 -0.313 1.00 0.00 C ATOM 528 NZ LYS A 44 -5.594 6.717 -0.515 1.00 0.00 N ATOM 0 H LYS A 44 -1.266 4.911 1.045 1.00 0.00 H new ATOM 0 HA LYS A 44 -0.529 5.378 -1.737 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -2.859 6.914 -0.578 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -2.296 6.876 -2.236 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -4.176 5.535 -2.375 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -2.928 4.329 -2.133 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -4.175 3.601 -0.388 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -3.576 5.004 0.476 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -6.185 4.758 -1.064 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -5.985 4.999 0.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -6.520 7.087 -0.218 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -4.845 7.162 0.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -5.441 6.933 -1.521 1.00 0.00 H new ATOM 542 N HIS A 45 0.929 7.098 -0.691 1.00 0.00 N ATOM 543 CA HIS A 45 1.776 8.155 -0.148 1.00 0.00 C ATOM 544 C HIS A 45 2.934 8.466 -1.090 1.00 0.00 C ATOM 545 O HIS A 45 3.637 7.563 -1.547 1.00 0.00 O ATOM 546 CB HIS A 45 2.313 7.749 1.224 1.00 0.00 C ATOM 547 CG HIS A 45 2.229 8.842 2.244 1.00 0.00 C ATOM 548 ND1 HIS A 45 1.307 9.088 3.206 1.00 0.00 N flip ATOM 549 CD2 HIS A 45 3.169 9.845 2.352 1.00 0.00 C flip ATOM 550 CE1 HIS A 45 1.705 10.223 3.869 1.00 0.00 C flip ATOM 551 NE2 HIS A 45 2.831 10.659 3.336 1.00 0.00 N flip ATOM 0 H HIS A 45 1.356 6.558 -1.444 1.00 0.00 H new ATOM 0 HA HIS A 45 1.169 9.054 -0.043 1.00 0.00 H new ATOM 0 HB2 HIS A 45 1.755 6.884 1.583 1.00 0.00 H new ATOM 0 HB3 HIS A 45 3.352 7.437 1.121 1.00 0.00 H new ATOM 0 HD2 HIS A 45 4.045 9.949 1.729 1.00 0.00 H new ATOM 0 HE1 HIS A 45 1.181 10.684 4.693 1.00 0.00 H new ATOM 0 HE2 HIS A 45 3.352 11.484 3.633 1.00 0.00 H new ATOM 560 N LYS A 46 3.125 9.749 -1.379 1.00 0.00 N ATOM 561 CA LYS A 46 4.199 10.180 -2.270 1.00 0.00 C ATOM 562 C LYS A 46 4.584 11.639 -2.020 1.00 0.00 C ATOM 563 O LYS A 46 5.743 12.017 -2.183 1.00 0.00 O ATOM 564 CB LYS A 46 3.799 9.996 -3.743 1.00 0.00 C ATOM 565 CG LYS A 46 2.331 9.658 -3.963 1.00 0.00 C ATOM 566 CD LYS A 46 1.433 10.863 -3.727 1.00 0.00 C ATOM 567 CE LYS A 46 0.241 10.514 -2.846 1.00 0.00 C ATOM 568 NZ LYS A 46 0.182 11.367 -1.628 1.00 0.00 N ATOM 0 H LYS A 46 2.552 10.508 -1.011 1.00 0.00 H new ATOM 0 HA LYS A 46 5.064 9.553 -2.055 1.00 0.00 H new ATOM 0 HB2 LYS A 46 4.033 10.911 -4.287 1.00 0.00 H new ATOM 0 HB3 LYS A 46 4.410 9.203 -4.176 1.00 0.00 H new ATOM 0 HG2 LYS A 46 2.190 9.293 -4.981 1.00 0.00 H new ATOM 0 HG3 LYS A 46 2.039 8.850 -3.292 1.00 0.00 H new ATOM 0 HD2 LYS A 46 2.010 11.661 -3.259 1.00 0.00 H new ATOM 0 HD3 LYS A 46 1.078 11.245 -4.684 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -0.680 10.633 -3.417 1.00 0.00 H new ATOM 0 HE3 LYS A 46 0.301 9.466 -2.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -0.811 11.557 -1.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 0.644 10.875 -0.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 0.672 12.266 -1.810 1.00 0.00 H new ATOM 582 N SER A 47 3.607 12.459 -1.636 1.00 0.00 N ATOM 583 CA SER A 47 3.853 13.876 -1.380 1.00 0.00 C ATOM 584 C SER A 47 4.108 14.620 -2.689 1.00 0.00 C ATOM 585 O SER A 47 4.751 15.669 -2.703 1.00 0.00 O ATOM 586 CB SER A 47 5.044 14.057 -0.435 1.00 0.00 C ATOM 587 OG SER A 47 4.807 15.102 0.492 1.00 0.00 O ATOM 0 H SER A 47 2.640 12.167 -1.496 1.00 0.00 H new ATOM 0 HA SER A 47 2.965 14.293 -0.905 1.00 0.00 H new ATOM 0 HB2 SER A 47 5.231 13.127 0.101 1.00 0.00 H new ATOM 0 HB3 SER A 47 5.941 14.277 -1.014 1.00 0.00 H new ATOM 0 HG SER A 47 5.582 15.196 1.085 1.00 0.00 H new ATOM 593 N HIS A 48 3.599 14.066 -3.786 1.00 0.00 N ATOM 594 CA HIS A 48 3.768 14.671 -5.102 1.00 0.00 C ATOM 595 C HIS A 48 2.864 13.990 -6.130 1.00 0.00 C ATOM 596 O HIS A 48 3.326 13.558 -7.186 1.00 0.00 O ATOM 597 CB HIS A 48 5.230 14.570 -5.544 1.00 0.00 C ATOM 598 CG HIS A 48 5.780 13.179 -5.470 1.00 0.00 C ATOM 599 ND1 HIS A 48 5.214 12.108 -6.129 1.00 0.00 N ATOM 600 CD2 HIS A 48 6.855 12.685 -4.809 1.00 0.00 C ATOM 601 CE1 HIS A 48 5.913 11.016 -5.874 1.00 0.00 C ATOM 602 NE2 HIS A 48 6.913 11.340 -5.077 1.00 0.00 N ATOM 0 H HIS A 48 3.065 13.197 -3.788 1.00 0.00 H new ATOM 0 HA HIS A 48 3.487 15.722 -5.035 1.00 0.00 H new ATOM 0 HB2 HIS A 48 5.318 14.933 -6.568 1.00 0.00 H new ATOM 0 HB3 HIS A 48 5.837 15.226 -4.920 1.00 0.00 H new ATOM 0 HD1 HIS A 48 4.385 12.152 -6.721 1.00 0.00 H new ATOM 0 HD2 HIS A 48 7.538 13.245 -4.188 1.00 0.00 H new ATOM 0 HE1 HIS A 48 5.702 10.027 -6.253 1.00 0.00 H new ATOM 611 N PRO A 49 1.556 13.885 -5.833 1.00 0.00 N ATOM 612 CA PRO A 49 0.592 13.252 -6.738 1.00 0.00 C ATOM 613 C PRO A 49 0.302 14.108 -7.967 1.00 0.00 C ATOM 614 O PRO A 49 -0.786 14.670 -8.102 1.00 0.00 O ATOM 615 CB PRO A 49 -0.662 13.113 -5.874 1.00 0.00 C ATOM 616 CG PRO A 49 -0.554 14.211 -4.874 1.00 0.00 C ATOM 617 CD PRO A 49 0.916 14.374 -4.596 1.00 0.00 C ATOM 0 HA PRO A 49 0.962 12.306 -7.133 1.00 0.00 H new ATOM 0 HB2 PRO A 49 -1.568 13.210 -6.472 1.00 0.00 H new ATOM 0 HB3 PRO A 49 -0.703 12.138 -5.389 1.00 0.00 H new ATOM 0 HG2 PRO A 49 -0.983 15.135 -5.261 1.00 0.00 H new ATOM 0 HG3 PRO A 49 -1.099 13.964 -3.963 1.00 0.00 H new ATOM 0 HD2 PRO A 49 1.174 15.414 -4.395 1.00 0.00 H new ATOM 0 HD3 PRO A 49 1.227 13.794 -3.727 1.00 0.00 H new ATOM 625 N ARG A 50 1.280 14.204 -8.863 1.00 0.00 N ATOM 626 CA ARG A 50 1.122 14.992 -10.080 1.00 0.00 C ATOM 627 C ARG A 50 0.847 14.093 -11.283 1.00 0.00 C ATOM 628 O ARG A 50 1.066 14.490 -12.427 1.00 0.00 O ATOM 629 CB ARG A 50 2.375 15.835 -10.330 1.00 0.00 C ATOM 630 CG ARG A 50 2.129 17.332 -10.236 1.00 0.00 C ATOM 631 CD ARG A 50 1.753 17.921 -11.586 1.00 0.00 C ATOM 632 NE ARG A 50 0.327 17.773 -11.869 1.00 0.00 N ATOM 633 CZ ARG A 50 -0.632 18.408 -11.199 1.00 0.00 C ATOM 634 NH1 ARG A 50 -0.322 19.233 -10.206 1.00 0.00 N ATOM 635 NH2 ARG A 50 -1.903 18.217 -11.522 1.00 0.00 N ATOM 0 H ARG A 50 2.187 13.747 -8.769 1.00 0.00 H new ATOM 0 HA ARG A 50 0.267 15.654 -9.946 1.00 0.00 H new ATOM 0 HB2 ARG A 50 3.141 15.555 -9.607 1.00 0.00 H new ATOM 0 HB3 ARG A 50 2.769 15.601 -11.319 1.00 0.00 H new ATOM 0 HG2 ARG A 50 1.332 17.526 -9.518 1.00 0.00 H new ATOM 0 HG3 ARG A 50 3.025 17.826 -9.859 1.00 0.00 H new ATOM 0 HD2 ARG A 50 2.019 18.978 -11.607 1.00 0.00 H new ATOM 0 HD3 ARG A 50 2.331 17.431 -12.369 1.00 0.00 H new ATOM 0 HE ARG A 50 0.050 17.146 -12.625 1.00 0.00 H new ATOM 0 HH11 ARG A 50 0.655 19.383 -9.953 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -1.061 19.717 -9.696 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -2.146 17.584 -12.284 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -2.638 18.703 -11.009 1.00 0.00 H new ATOM 649 N ARG A 51 0.365 12.879 -11.018 1.00 0.00 N ATOM 650 CA ARG A 51 0.061 11.924 -12.081 1.00 0.00 C ATOM 651 C ARG A 51 1.209 11.838 -13.083 1.00 0.00 C ATOM 652 O ARG A 51 0.990 11.738 -14.291 1.00 0.00 O ATOM 653 CB ARG A 51 -1.234 12.319 -12.796 1.00 0.00 C ATOM 654 CG ARG A 51 -2.125 11.134 -13.140 1.00 0.00 C ATOM 655 CD ARG A 51 -3.569 11.376 -12.725 1.00 0.00 C ATOM 656 NE ARG A 51 -4.086 10.295 -11.887 1.00 0.00 N ATOM 657 CZ ARG A 51 -3.798 10.157 -10.595 1.00 0.00 C ATOM 658 NH1 ARG A 51 -3.000 11.028 -9.989 1.00 0.00 N ATOM 659 NH2 ARG A 51 -4.310 9.145 -9.907 1.00 0.00 N ATOM 0 H ARG A 51 0.177 12.535 -10.076 1.00 0.00 H new ATOM 0 HA ARG A 51 -0.070 10.942 -11.626 1.00 0.00 H new ATOM 0 HB2 ARG A 51 -1.791 13.011 -12.165 1.00 0.00 H new ATOM 0 HB3 ARG A 51 -0.985 12.854 -13.712 1.00 0.00 H new ATOM 0 HG2 ARG A 51 -2.081 10.945 -14.213 1.00 0.00 H new ATOM 0 HG3 ARG A 51 -1.749 10.240 -12.643 1.00 0.00 H new ATOM 0 HD2 ARG A 51 -3.637 12.319 -12.183 1.00 0.00 H new ATOM 0 HD3 ARG A 51 -4.191 11.474 -13.615 1.00 0.00 H new ATOM 0 HE ARG A 51 -4.703 9.607 -12.318 1.00 0.00 H new ATOM 0 HH11 ARG A 51 -2.604 11.808 -10.514 1.00 0.00 H new ATOM 0 HH12 ARG A 51 -2.783 10.917 -8.999 1.00 0.00 H new ATOM 0 HH21 ARG A 51 -4.924 8.473 -10.368 1.00 0.00 H new ATOM 0 HH22 ARG A 51 -4.090 9.038 -8.917 1.00 0.00 H new ATOM 673 N SER A 52 2.431 11.880 -12.568 1.00 0.00 N ATOM 674 CA SER A 52 3.625 11.810 -13.404 1.00 0.00 C ATOM 675 C SER A 52 4.883 11.969 -12.555 1.00 0.00 C ATOM 676 O SER A 52 5.852 12.601 -12.974 1.00 0.00 O ATOM 677 CB SER A 52 3.587 12.895 -14.484 1.00 0.00 C ATOM 678 OG SER A 52 3.105 14.120 -13.960 1.00 0.00 O ATOM 0 H SER A 52 2.623 11.963 -11.570 1.00 0.00 H new ATOM 0 HA SER A 52 3.646 10.832 -13.886 1.00 0.00 H new ATOM 0 HB2 SER A 52 4.587 13.040 -14.894 1.00 0.00 H new ATOM 0 HB3 SER A 52 2.949 12.572 -15.306 1.00 0.00 H new ATOM 0 HG SER A 52 2.140 14.051 -13.802 1.00 0.00 H new ATOM 684 N ARG A 53 4.855 11.393 -11.357 1.00 0.00 N ATOM 685 CA ARG A 53 5.989 11.473 -10.445 1.00 0.00 C ATOM 686 C ARG A 53 6.296 10.104 -9.843 1.00 0.00 C ATOM 687 O ARG A 53 5.699 9.708 -8.843 1.00 0.00 O ATOM 688 CB ARG A 53 5.703 12.485 -9.333 1.00 0.00 C ATOM 689 CG ARG A 53 6.580 13.725 -9.399 1.00 0.00 C ATOM 690 CD ARG A 53 5.838 14.908 -10.003 1.00 0.00 C ATOM 691 NE ARG A 53 5.902 16.090 -9.144 1.00 0.00 N ATOM 692 CZ ARG A 53 5.666 17.329 -9.569 1.00 0.00 C ATOM 693 NH1 ARG A 53 5.352 17.554 -10.839 1.00 0.00 N ATOM 694 NH2 ARG A 53 5.746 18.346 -8.722 1.00 0.00 N ATOM 0 H ARG A 53 4.060 10.866 -10.996 1.00 0.00 H new ATOM 0 HA ARG A 53 6.860 11.804 -11.010 1.00 0.00 H new ATOM 0 HB2 ARG A 53 4.657 12.787 -9.388 1.00 0.00 H new ATOM 0 HB3 ARG A 53 5.845 12.001 -8.367 1.00 0.00 H new ATOM 0 HG2 ARG A 53 6.921 13.983 -8.396 1.00 0.00 H new ATOM 0 HG3 ARG A 53 7.469 13.511 -9.993 1.00 0.00 H new ATOM 0 HD2 ARG A 53 6.265 15.144 -10.978 1.00 0.00 H new ATOM 0 HD3 ARG A 53 4.796 14.636 -10.169 1.00 0.00 H new ATOM 0 HE ARG A 53 6.142 15.957 -8.161 1.00 0.00 H new ATOM 0 HH11 ARG A 53 5.291 16.775 -11.495 1.00 0.00 H new ATOM 0 HH12 ARG A 53 5.172 18.506 -11.159 1.00 0.00 H new ATOM 0 HH21 ARG A 53 5.988 18.179 -7.745 1.00 0.00 H new ATOM 0 HH22 ARG A 53 5.565 19.296 -9.047 1.00 0.00 H new ATOM 708 N ARG A 54 7.233 9.389 -10.457 1.00 0.00 N ATOM 709 CA ARG A 54 7.621 8.066 -9.981 1.00 0.00 C ATOM 710 C ARG A 54 8.058 8.121 -8.520 1.00 0.00 C ATOM 711 O ARG A 54 8.764 9.043 -8.109 1.00 0.00 O ATOM 712 CB ARG A 54 8.751 7.501 -10.843 1.00 0.00 C ATOM 713 CG ARG A 54 8.286 6.992 -12.197 1.00 0.00 C ATOM 714 CD ARG A 54 7.682 5.601 -12.092 1.00 0.00 C ATOM 715 NE ARG A 54 8.656 4.615 -11.631 1.00 0.00 N ATOM 716 CZ ARG A 54 8.441 3.301 -11.638 1.00 0.00 C ATOM 717 NH1 ARG A 54 7.289 2.812 -12.082 1.00 0.00 N ATOM 718 NH2 ARG A 54 9.381 2.473 -11.201 1.00 0.00 N ATOM 0 H ARG A 54 7.738 9.704 -11.286 1.00 0.00 H new ATOM 0 HA ARG A 54 6.754 7.411 -10.058 1.00 0.00 H new ATOM 0 HB2 ARG A 54 9.504 8.275 -10.994 1.00 0.00 H new ATOM 0 HB3 ARG A 54 9.235 6.686 -10.304 1.00 0.00 H new ATOM 0 HG2 ARG A 54 7.549 7.680 -12.612 1.00 0.00 H new ATOM 0 HG3 ARG A 54 9.128 6.973 -12.888 1.00 0.00 H new ATOM 0 HD2 ARG A 54 6.836 5.624 -11.405 1.00 0.00 H new ATOM 0 HD3 ARG A 54 7.294 5.300 -13.065 1.00 0.00 H new ATOM 0 HE ARG A 54 9.553 4.953 -11.283 1.00 0.00 H new ATOM 0 HH11 ARG A 54 6.563 3.444 -12.420 1.00 0.00 H new ATOM 0 HH12 ARG A 54 7.130 1.804 -12.085 1.00 0.00 H new ATOM 0 HH21 ARG A 54 10.268 2.843 -10.860 1.00 0.00 H new ATOM 0 HH22 ARG A 54 9.217 1.466 -11.206 1.00 0.00 H new ATOM 732 N SER A 55 7.633 7.134 -7.739 1.00 0.00 N ATOM 733 CA SER A 55 7.980 7.079 -6.324 1.00 0.00 C ATOM 734 C SER A 55 7.641 5.707 -5.730 1.00 0.00 C ATOM 735 O SER A 55 7.871 4.680 -6.368 1.00 0.00 O ATOM 736 CB SER A 55 7.256 8.197 -5.567 1.00 0.00 C ATOM 737 OG SER A 55 7.617 8.204 -4.198 1.00 0.00 O ATOM 0 H SER A 55 7.049 6.363 -8.061 1.00 0.00 H new ATOM 0 HA SER A 55 9.055 7.226 -6.221 1.00 0.00 H new ATOM 0 HB2 SER A 55 7.499 9.160 -6.015 1.00 0.00 H new ATOM 0 HB3 SER A 55 6.178 8.065 -5.661 1.00 0.00 H new ATOM 0 HG SER A 55 7.142 8.928 -3.738 1.00 0.00 H new ATOM 743 N ALA A 56 7.107 5.688 -4.508 1.00 0.00 N ATOM 744 CA ALA A 56 6.756 4.436 -3.851 1.00 0.00 C ATOM 745 C ALA A 56 7.990 3.562 -3.663 1.00 0.00 C ATOM 746 O ALA A 56 8.092 2.475 -4.233 1.00 0.00 O ATOM 747 CB ALA A 56 5.691 3.698 -4.649 1.00 0.00 C ATOM 0 H ALA A 56 6.910 6.524 -3.958 1.00 0.00 H new ATOM 0 HA ALA A 56 6.350 4.666 -2.866 1.00 0.00 H new ATOM 0 HB1 ALA A 56 5.440 2.765 -4.145 1.00 0.00 H new ATOM 0 HB2 ALA A 56 4.799 4.320 -4.727 1.00 0.00 H new ATOM 0 HB3 ALA A 56 6.070 3.480 -5.647 1.00 0.00 H new ATOM 753 N LEU A 57 8.929 4.053 -2.863 1.00 0.00 N ATOM 754 CA LEU A 57 10.167 3.330 -2.598 1.00 0.00 C ATOM 755 C LEU A 57 10.154 2.709 -1.205 1.00 0.00 C ATOM 756 O LEU A 57 10.407 1.515 -1.044 1.00 0.00 O ATOM 757 CB LEU A 57 11.357 4.270 -2.725 1.00 0.00 C ATOM 758 CG LEU A 57 11.223 5.573 -1.940 1.00 0.00 C ATOM 759 CD1 LEU A 57 12.288 5.656 -0.859 1.00 0.00 C ATOM 760 CD2 LEU A 57 11.296 6.760 -2.879 1.00 0.00 C ATOM 0 H LEU A 57 8.856 4.951 -2.385 1.00 0.00 H new ATOM 0 HA LEU A 57 10.253 2.529 -3.333 1.00 0.00 H new ATOM 0 HB2 LEU A 57 12.253 3.749 -2.388 1.00 0.00 H new ATOM 0 HB3 LEU A 57 11.504 4.509 -3.778 1.00 0.00 H new ATOM 0 HG LEU A 57 10.250 5.591 -1.449 1.00 0.00 H new ATOM 0 HD11 LEU A 57 12.177 6.591 -0.310 1.00 0.00 H new ATOM 0 HD12 LEU A 57 12.176 4.817 -0.173 1.00 0.00 H new ATOM 0 HD13 LEU A 57 13.276 5.620 -1.318 1.00 0.00 H new ATOM 0 HD21 LEU A 57 11.199 7.683 -2.307 1.00 0.00 H new ATOM 0 HD22 LEU A 57 12.254 6.754 -3.399 1.00 0.00 H new ATOM 0 HD23 LEU A 57 10.487 6.698 -3.607 1.00 0.00 H new ATOM 766 N HIS A 58 9.858 3.531 -0.202 1.00 0.00 N ATOM 767 CA HIS A 58 9.809 3.071 1.179 1.00 0.00 C ATOM 768 C HIS A 58 8.726 2.016 1.357 1.00 0.00 C ATOM 769 O HIS A 58 8.719 1.281 2.344 1.00 0.00 O ATOM 770 CB HIS A 58 9.554 4.252 2.117 1.00 0.00 C ATOM 771 CG HIS A 58 10.420 4.245 3.337 1.00 0.00 C ATOM 772 ND1 HIS A 58 9.994 3.773 4.559 1.00 0.00 N ATOM 773 CD2 HIS A 58 11.697 4.658 3.521 1.00 0.00 C ATOM 774 CE1 HIS A 58 10.969 3.895 5.442 1.00 0.00 C ATOM 775 NE2 HIS A 58 12.013 4.429 4.836 1.00 0.00 N ATOM 0 H HIS A 58 9.648 4.522 -0.322 1.00 0.00 H new ATOM 0 HA HIS A 58 10.770 2.621 1.427 1.00 0.00 H new ATOM 0 HB2 HIS A 58 9.717 5.181 1.571 1.00 0.00 H new ATOM 0 HB3 HIS A 58 8.508 4.242 2.424 1.00 0.00 H new ATOM 0 HD2 HIS A 58 12.346 5.088 2.772 1.00 0.00 H new ATOM 0 HE1 HIS A 58 10.920 3.607 6.482 1.00 0.00 H new ATOM 0 HE2 HIS A 58 12.910 4.638 5.275 1.00 0.00 H new ATOM 784 N ILE A 59 7.812 1.943 0.393 1.00 0.00 N ATOM 785 CA ILE A 59 6.728 0.977 0.440 1.00 0.00 C ATOM 786 C ILE A 59 7.145 -0.349 -0.207 1.00 0.00 C ATOM 787 O ILE A 59 6.317 -1.232 -0.427 1.00 0.00 O ATOM 788 CB ILE A 59 5.448 1.559 -0.226 1.00 0.00 C ATOM 789 CG1 ILE A 59 4.288 1.564 0.774 1.00 0.00 C ATOM 790 CG2 ILE A 59 5.051 0.812 -1.495 1.00 0.00 C ATOM 791 CD1 ILE A 59 4.047 0.224 1.430 1.00 0.00 C ATOM 0 H ILE A 59 7.804 2.545 -0.431 1.00 0.00 H new ATOM 0 HA ILE A 59 6.497 0.771 1.485 1.00 0.00 H new ATOM 0 HB ILE A 59 5.680 2.582 -0.522 1.00 0.00 H new ATOM 0 HG12 ILE A 59 4.489 2.306 1.547 1.00 0.00 H new ATOM 0 HG13 ILE A 59 3.379 1.876 0.261 1.00 0.00 H new ATOM 0 HG21 ILE A 59 4.152 1.262 -1.916 1.00 0.00 H new ATOM 0 HG22 ILE A 59 5.861 0.873 -2.222 1.00 0.00 H new ATOM 0 HG23 ILE A 59 4.856 -0.233 -1.256 1.00 0.00 H new ATOM 0 HD11 ILE A 59 3.211 0.304 2.125 1.00 0.00 H new ATOM 0 HD12 ILE A 59 3.814 -0.518 0.666 1.00 0.00 H new ATOM 0 HD13 ILE A 59 4.942 -0.082 1.972 1.00 0.00 H new ATOM 795 N THR A 60 8.439 -0.485 -0.501 1.00 0.00 N ATOM 796 CA THR A 60 8.956 -1.703 -1.112 1.00 0.00 C ATOM 797 C THR A 60 9.751 -2.525 -0.102 1.00 0.00 C ATOM 798 O THR A 60 10.694 -3.227 -0.463 1.00 0.00 O ATOM 799 CB THR A 60 9.836 -1.361 -2.315 1.00 0.00 C ATOM 800 OG1 THR A 60 11.074 -0.819 -1.893 1.00 0.00 O ATOM 801 CG2 THR A 60 9.197 -0.366 -3.260 1.00 0.00 C ATOM 0 H THR A 60 9.143 0.232 -0.325 1.00 0.00 H new ATOM 0 HA THR A 60 8.107 -2.298 -1.449 1.00 0.00 H new ATOM 0 HB THR A 60 9.978 -2.302 -2.846 1.00 0.00 H new ATOM 0 HG1 THR A 60 10.971 0.141 -1.727 1.00 0.00 H new ATOM 0 HG21 THR A 60 9.874 -0.167 -4.091 1.00 0.00 H new ATOM 0 HG22 THR A 60 8.263 -0.776 -3.643 1.00 0.00 H new ATOM 0 HG23 THR A 60 8.994 0.563 -2.727 1.00 0.00 H new ATOM 806 N LYS A 61 9.362 -2.433 1.167 1.00 0.00 N ATOM 807 CA LYS A 61 10.041 -3.172 2.231 1.00 0.00 C ATOM 808 C LYS A 61 9.044 -3.942 3.091 1.00 0.00 C ATOM 809 O LYS A 61 8.885 -5.153 2.934 1.00 0.00 O ATOM 810 CB LYS A 61 10.874 -2.226 3.109 1.00 0.00 C ATOM 811 CG LYS A 61 10.281 -0.829 3.262 1.00 0.00 C ATOM 812 CD LYS A 61 10.092 -0.453 4.726 1.00 0.00 C ATOM 813 CE LYS A 61 10.567 0.963 5.010 1.00 0.00 C ATOM 814 NZ LYS A 61 11.555 1.004 6.122 1.00 0.00 N ATOM 0 H LYS A 61 8.583 -1.856 1.484 1.00 0.00 H new ATOM 0 HA LYS A 61 10.711 -3.889 1.756 1.00 0.00 H new ATOM 0 HB2 LYS A 61 10.986 -2.671 4.098 1.00 0.00 H new ATOM 0 HB3 LYS A 61 11.874 -2.139 2.683 1.00 0.00 H new ATOM 0 HG2 LYS A 61 10.935 -0.102 2.781 1.00 0.00 H new ATOM 0 HG3 LYS A 61 9.321 -0.783 2.748 1.00 0.00 H new ATOM 0 HD2 LYS A 61 9.039 -0.543 4.992 1.00 0.00 H new ATOM 0 HD3 LYS A 61 10.641 -1.154 5.355 1.00 0.00 H new ATOM 0 HE2 LYS A 61 11.016 1.383 4.110 1.00 0.00 H new ATOM 0 HE3 LYS A 61 9.711 1.590 5.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 11.090 1.345 6.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 11.933 0.049 6.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 12.333 1.646 5.871 1.00 0.00 H new ATOM 828 N ARG A 62 8.372 -3.237 3.995 1.00 0.00 N ATOM 829 CA ARG A 62 7.393 -3.865 4.871 1.00 0.00 C ATOM 830 C ARG A 62 6.133 -4.249 4.098 1.00 0.00 C ATOM 831 O ARG A 62 5.264 -4.947 4.621 1.00 0.00 O ATOM 832 CB ARG A 62 7.036 -2.931 6.027 1.00 0.00 C ATOM 833 CG ARG A 62 6.282 -3.619 7.153 1.00 0.00 C ATOM 834 CD ARG A 62 7.161 -3.814 8.379 1.00 0.00 C ATOM 835 NE ARG A 62 6.374 -4.101 9.576 1.00 0.00 N ATOM 836 CZ ARG A 62 6.897 -4.532 10.721 1.00 0.00 C ATOM 837 NH1 ARG A 62 8.205 -4.727 10.830 1.00 0.00 N ATOM 838 NH2 ARG A 62 6.108 -4.768 11.762 1.00 0.00 N ATOM 0 H ARG A 62 8.488 -2.234 4.139 1.00 0.00 H new ATOM 0 HA ARG A 62 7.837 -4.775 5.275 1.00 0.00 H new ATOM 0 HB2 ARG A 62 7.951 -2.495 6.427 1.00 0.00 H new ATOM 0 HB3 ARG A 62 6.431 -2.108 5.645 1.00 0.00 H new ATOM 0 HG2 ARG A 62 5.408 -3.026 7.422 1.00 0.00 H new ATOM 0 HG3 ARG A 62 5.917 -4.587 6.809 1.00 0.00 H new ATOM 0 HD2 ARG A 62 7.858 -4.632 8.199 1.00 0.00 H new ATOM 0 HD3 ARG A 62 7.758 -2.917 8.544 1.00 0.00 H new ATOM 0 HE ARG A 62 5.364 -3.963 9.531 1.00 0.00 H new ATOM 0 HH11 ARG A 62 8.816 -4.546 10.033 1.00 0.00 H new ATOM 0 HH12 ARG A 62 8.600 -5.058 11.711 1.00 0.00 H new ATOM 0 HH21 ARG A 62 5.102 -4.619 11.684 1.00 0.00 H new ATOM 0 HH22 ARG A 62 6.508 -5.098 12.640 1.00 0.00 H new ATOM 852 N LEU A 63 6.042 -3.800 2.848 1.00 0.00 N ATOM 853 CA LEU A 63 4.897 -4.109 2.005 1.00 0.00 C ATOM 854 C LEU A 63 4.954 -5.565 1.581 1.00 0.00 C ATOM 855 O LEU A 63 4.088 -6.362 1.943 1.00 0.00 O ATOM 856 CB LEU A 63 4.891 -3.183 0.777 1.00 0.00 C ATOM 857 CG LEU A 63 3.649 -3.231 -0.123 1.00 0.00 C ATOM 858 CD1 LEU A 63 3.267 -4.663 -0.464 1.00 0.00 C ATOM 859 CD2 LEU A 63 2.485 -2.495 0.525 1.00 0.00 C ATOM 0 H LEU A 63 6.751 -3.220 2.399 1.00 0.00 H new ATOM 0 HA LEU A 63 3.976 -3.946 2.565 1.00 0.00 H new ATOM 0 HB2 LEU A 63 5.019 -2.158 1.125 1.00 0.00 H new ATOM 0 HB3 LEU A 63 5.762 -3.423 0.167 1.00 0.00 H new ATOM 0 HG LEU A 63 3.894 -2.725 -1.057 1.00 0.00 H new ATOM 0 HD11 LEU A 63 2.384 -4.662 -1.103 1.00 0.00 H new ATOM 0 HD12 LEU A 63 4.093 -5.145 -0.988 1.00 0.00 H new ATOM 0 HD13 LEU A 63 3.051 -5.210 0.454 1.00 0.00 H new ATOM 0 HD21 LEU A 63 1.615 -2.542 -0.130 1.00 0.00 H new ATOM 0 HD22 LEU A 63 2.245 -2.962 1.480 1.00 0.00 H new ATOM 0 HD23 LEU A 63 2.760 -1.453 0.690 1.00 0.00 H new ATOM 865 N SER A 64 5.984 -5.914 0.822 1.00 0.00 N ATOM 866 CA SER A 64 6.147 -7.285 0.369 1.00 0.00 C ATOM 867 C SER A 64 6.427 -8.184 1.565 1.00 0.00 C ATOM 868 O SER A 64 5.936 -9.312 1.646 1.00 0.00 O ATOM 869 CB SER A 64 7.270 -7.391 -0.664 1.00 0.00 C ATOM 870 OG SER A 64 8.529 -7.576 -0.040 1.00 0.00 O ATOM 0 H SER A 64 6.712 -5.272 0.510 1.00 0.00 H new ATOM 0 HA SER A 64 5.225 -7.609 -0.114 1.00 0.00 H new ATOM 0 HB2 SER A 64 7.070 -8.224 -1.338 1.00 0.00 H new ATOM 0 HB3 SER A 64 7.293 -6.487 -1.273 1.00 0.00 H new ATOM 0 HG SER A 64 9.227 -7.642 -0.725 1.00 0.00 H new ATOM 876 N ASP A 65 7.200 -7.662 2.515 1.00 0.00 N ATOM 877 CA ASP A 65 7.518 -8.407 3.723 1.00 0.00 C ATOM 878 C ASP A 65 6.230 -8.817 4.425 1.00 0.00 C ATOM 879 O ASP A 65 6.074 -9.965 4.840 1.00 0.00 O ATOM 880 CB ASP A 65 8.385 -7.565 4.661 1.00 0.00 C ATOM 881 CG ASP A 65 9.009 -8.391 5.769 1.00 0.00 C ATOM 882 OD1 ASP A 65 10.028 -9.061 5.507 1.00 0.00 O ATOM 883 OD2 ASP A 65 8.477 -8.365 6.899 1.00 0.00 O ATOM 0 H ASP A 65 7.614 -6.731 2.469 1.00 0.00 H new ATOM 0 HA ASP A 65 8.078 -9.301 3.449 1.00 0.00 H new ATOM 0 HB2 ASP A 65 9.173 -7.080 4.085 1.00 0.00 H new ATOM 0 HB3 ASP A 65 7.778 -6.773 5.100 1.00 0.00 H new ATOM 888 N ASP A 66 5.299 -7.872 4.530 1.00 0.00 N ATOM 889 CA ASP A 66 4.011 -8.137 5.158 1.00 0.00 C ATOM 890 C ASP A 66 3.062 -8.813 4.169 1.00 0.00 C ATOM 891 O ASP A 66 2.107 -9.471 4.567 1.00 0.00 O ATOM 892 CB ASP A 66 3.388 -6.841 5.676 1.00 0.00 C ATOM 893 CG ASP A 66 4.136 -6.276 6.868 1.00 0.00 C ATOM 894 OD1 ASP A 66 5.278 -6.716 7.117 1.00 0.00 O ATOM 895 OD2 ASP A 66 3.579 -5.392 7.553 1.00 0.00 O ATOM 0 H ASP A 66 5.414 -6.918 4.188 1.00 0.00 H new ATOM 0 HA ASP A 66 4.176 -8.807 6.001 1.00 0.00 H new ATOM 0 HB2 ASP A 66 3.375 -6.102 4.875 1.00 0.00 H new ATOM 0 HB3 ASP A 66 2.351 -7.026 5.956 1.00 0.00 H new ATOM 900 N ASP A 67 3.340 -8.636 2.879 1.00 0.00 N ATOM 901 CA ASP A 67 2.523 -9.211 1.815 1.00 0.00 C ATOM 902 C ASP A 67 2.404 -10.727 1.949 1.00 0.00 C ATOM 903 O ASP A 67 1.534 -11.345 1.337 1.00 0.00 O ATOM 904 CB ASP A 67 3.123 -8.850 0.453 1.00 0.00 C ATOM 905 CG ASP A 67 2.623 -9.740 -0.672 1.00 0.00 C ATOM 906 OD1 ASP A 67 1.411 -10.033 -0.702 1.00 0.00 O ATOM 907 OD2 ASP A 67 3.447 -10.142 -1.521 1.00 0.00 O ATOM 0 H ASP A 67 4.135 -8.092 2.544 1.00 0.00 H new ATOM 0 HA ASP A 67 1.520 -8.794 1.898 1.00 0.00 H new ATOM 0 HB2 ASP A 67 2.884 -7.812 0.221 1.00 0.00 H new ATOM 0 HB3 ASP A 67 4.209 -8.922 0.510 1.00 0.00 H new ATOM 912 N ARG A 68 3.282 -11.326 2.746 1.00 0.00 N ATOM 913 CA ARG A 68 3.272 -12.772 2.950 1.00 0.00 C ATOM 914 C ARG A 68 1.857 -13.285 3.190 1.00 0.00 C ATOM 915 O ARG A 68 1.547 -14.443 2.905 1.00 0.00 O ATOM 916 CB ARG A 68 4.180 -13.149 4.123 1.00 0.00 C ATOM 917 CG ARG A 68 3.647 -12.708 5.478 1.00 0.00 C ATOM 918 CD ARG A 68 4.758 -12.176 6.370 1.00 0.00 C ATOM 919 NE ARG A 68 4.615 -12.629 7.752 1.00 0.00 N ATOM 920 CZ ARG A 68 4.895 -13.865 8.159 1.00 0.00 C ATOM 921 NH1 ARG A 68 5.332 -14.773 7.296 1.00 0.00 N ATOM 922 NH2 ARG A 68 4.739 -14.194 9.434 1.00 0.00 N ATOM 0 H ARG A 68 4.011 -10.833 3.262 1.00 0.00 H new ATOM 0 HA ARG A 68 3.652 -13.243 2.043 1.00 0.00 H new ATOM 0 HB2 ARG A 68 4.317 -14.230 4.131 1.00 0.00 H new ATOM 0 HB3 ARG A 68 5.163 -12.704 3.967 1.00 0.00 H new ATOM 0 HG2 ARG A 68 2.890 -11.936 5.338 1.00 0.00 H new ATOM 0 HG3 ARG A 68 3.157 -13.549 5.968 1.00 0.00 H new ATOM 0 HD2 ARG A 68 5.723 -12.501 5.980 1.00 0.00 H new ATOM 0 HD3 ARG A 68 4.754 -11.086 6.343 1.00 0.00 H new ATOM 0 HE ARG A 68 4.281 -11.959 8.445 1.00 0.00 H new ATOM 0 HH11 ARG A 68 5.455 -14.526 6.314 1.00 0.00 H new ATOM 0 HH12 ARG A 68 5.545 -15.718 7.614 1.00 0.00 H new ATOM 0 HH21 ARG A 68 4.405 -13.500 10.103 1.00 0.00 H new ATOM 0 HH22 ARG A 68 4.953 -15.141 9.746 1.00 0.00 H new ATOM 936 N VAL A 69 1.001 -12.411 3.706 1.00 0.00 N ATOM 937 CA VAL A 69 -0.389 -12.762 3.977 1.00 0.00 C ATOM 938 C VAL A 69 -1.011 -13.529 2.821 1.00 0.00 C ATOM 939 O VAL A 69 -1.538 -14.627 2.998 1.00 0.00 O ATOM 940 CB VAL A 69 -1.264 -11.516 4.229 1.00 0.00 C ATOM 941 CG1 VAL A 69 -1.700 -11.460 5.686 1.00 0.00 C ATOM 942 CG2 VAL A 69 -0.541 -10.237 3.825 1.00 0.00 C ATOM 0 H VAL A 69 1.246 -11.450 3.946 1.00 0.00 H new ATOM 0 HA VAL A 69 -0.362 -13.383 4.872 1.00 0.00 H new ATOM 0 HB VAL A 69 -2.154 -11.597 3.605 1.00 0.00 H new ATOM 0 HG11 VAL A 69 -2.316 -10.576 5.848 1.00 0.00 H new ATOM 0 HG12 VAL A 69 -2.276 -12.353 5.928 1.00 0.00 H new ATOM 0 HG13 VAL A 69 -0.820 -11.411 6.327 1.00 0.00 H new ATOM 0 HG21 VAL A 69 -1.186 -9.379 4.016 1.00 0.00 H new ATOM 0 HG22 VAL A 69 0.376 -10.138 4.406 1.00 0.00 H new ATOM 0 HG23 VAL A 69 -0.295 -10.278 2.764 1.00 0.00 H new ATOM 946 N THR A 70 -0.960 -12.932 1.639 1.00 0.00 N ATOM 947 CA THR A 70 -1.535 -13.548 0.457 1.00 0.00 C ATOM 948 C THR A 70 -0.927 -12.977 -0.817 1.00 0.00 C ATOM 949 O THR A 70 -0.118 -13.633 -1.475 1.00 0.00 O ATOM 950 CB THR A 70 -3.047 -13.362 0.445 1.00 0.00 C ATOM 951 OG1 THR A 70 -3.629 -13.907 1.614 1.00 0.00 O ATOM 952 CG2 THR A 70 -3.722 -14.002 -0.748 1.00 0.00 C ATOM 0 H THR A 70 -0.527 -12.023 1.475 1.00 0.00 H new ATOM 0 HA THR A 70 -1.307 -14.613 0.492 1.00 0.00 H new ATOM 0 HB THR A 70 -3.203 -12.285 0.392 1.00 0.00 H new ATOM 0 HG1 THR A 70 -3.004 -14.540 2.026 1.00 0.00 H new ATOM 0 HG21 THR A 70 -4.797 -13.831 -0.693 1.00 0.00 H new ATOM 0 HG22 THR A 70 -3.331 -13.563 -1.666 1.00 0.00 H new ATOM 0 HG23 THR A 70 -3.525 -15.074 -0.746 1.00 0.00 H new ATOM 957 N TRP A 71 -1.311 -11.751 -1.164 1.00 0.00 N ATOM 958 CA TRP A 71 -0.777 -11.113 -2.367 1.00 0.00 C ATOM 959 C TRP A 71 -0.736 -9.602 -2.229 1.00 0.00 C ATOM 960 O TRP A 71 -1.596 -8.996 -1.590 1.00 0.00 O ATOM 961 CB TRP A 71 -1.577 -11.508 -3.612 1.00 0.00 C ATOM 962 CG TRP A 71 -2.882 -10.786 -3.744 1.00 0.00 C ATOM 963 CD1 TRP A 71 -4.061 -11.141 -3.170 1.00 0.00 C ATOM 964 CD2 TRP A 71 -3.140 -9.590 -4.492 1.00 0.00 C ATOM 965 NE1 TRP A 71 -5.045 -10.248 -3.518 1.00 0.00 N ATOM 966 CE2 TRP A 71 -4.505 -9.285 -4.325 1.00 0.00 C ATOM 967 CE3 TRP A 71 -2.355 -8.748 -5.284 1.00 0.00 C ATOM 968 CZ2 TRP A 71 -5.100 -8.177 -4.921 1.00 0.00 C ATOM 969 CZ3 TRP A 71 -2.950 -7.646 -5.875 1.00 0.00 C ATOM 970 CH2 TRP A 71 -4.308 -7.370 -5.690 1.00 0.00 C ATOM 0 H TRP A 71 -1.979 -11.186 -0.640 1.00 0.00 H new ATOM 0 HA TRP A 71 0.245 -11.471 -2.487 1.00 0.00 H new ATOM 0 HB2 TRP A 71 -0.973 -11.313 -4.498 1.00 0.00 H new ATOM 0 HB3 TRP A 71 -1.767 -12.581 -3.586 1.00 0.00 H new ATOM 0 HD1 TRP A 71 -4.204 -12.001 -2.532 1.00 0.00 H new ATOM 0 HE1 TRP A 71 -6.020 -10.295 -3.222 1.00 0.00 H new ATOM 0 HE3 TRP A 71 -1.305 -8.953 -5.432 1.00 0.00 H new ATOM 0 HZ2 TRP A 71 -6.149 -7.962 -4.781 1.00 0.00 H new ATOM 0 HZ3 TRP A 71 -2.354 -6.988 -6.490 1.00 0.00 H new ATOM 0 HH2 TRP A 71 -4.740 -6.501 -6.164 1.00 0.00 H new ATOM 981 N ALA A 72 0.287 -9.014 -2.831 1.00 0.00 N ATOM 982 CA ALA A 72 0.490 -7.577 -2.781 1.00 0.00 C ATOM 983 C ALA A 72 1.008 -7.036 -4.115 1.00 0.00 C ATOM 984 O ALA A 72 2.008 -7.522 -4.643 1.00 0.00 O ATOM 985 CB ALA A 72 1.465 -7.262 -1.662 1.00 0.00 C ATOM 0 H ALA A 72 0.995 -9.518 -3.365 1.00 0.00 H new ATOM 0 HA ALA A 72 -0.466 -7.090 -2.589 1.00 0.00 H new ATOM 0 HB1 ALA A 72 1.627 -6.185 -1.613 1.00 0.00 H new ATOM 0 HB2 ALA A 72 1.056 -7.611 -0.714 1.00 0.00 H new ATOM 0 HB3 ALA A 72 2.414 -7.763 -1.854 1.00 0.00 H new ATOM 991 N GLU A 73 0.327 -6.024 -4.652 1.00 0.00 N ATOM 992 CA GLU A 73 0.729 -5.417 -5.922 1.00 0.00 C ATOM 993 C GLU A 73 0.431 -3.920 -5.935 1.00 0.00 C ATOM 994 O GLU A 73 -0.556 -3.469 -5.354 1.00 0.00 O ATOM 995 CB GLU A 73 0.020 -6.095 -7.094 1.00 0.00 C ATOM 996 CG GLU A 73 0.652 -5.785 -8.441 1.00 0.00 C ATOM 997 CD GLU A 73 1.496 -6.931 -8.965 1.00 0.00 C ATOM 998 OE1 GLU A 73 0.972 -8.060 -9.057 1.00 0.00 O ATOM 999 OE2 GLU A 73 2.681 -6.697 -9.284 1.00 0.00 O ATOM 0 H GLU A 73 -0.503 -5.608 -4.230 1.00 0.00 H new ATOM 0 HA GLU A 73 1.805 -5.558 -6.028 1.00 0.00 H new ATOM 0 HB2 GLU A 73 0.025 -7.174 -6.938 1.00 0.00 H new ATOM 0 HB3 GLU A 73 -1.024 -5.780 -7.109 1.00 0.00 H new ATOM 0 HG2 GLU A 73 -0.132 -5.556 -9.163 1.00 0.00 H new ATOM 0 HG3 GLU A 73 1.272 -4.893 -8.351 1.00 0.00 H new ATOM 1006 N GLN A 74 1.296 -3.155 -6.597 1.00 0.00 N ATOM 1007 CA GLN A 74 1.132 -1.706 -6.680 1.00 0.00 C ATOM 1008 C GLN A 74 0.324 -1.310 -7.913 1.00 0.00 C ATOM 1009 O GLN A 74 0.145 -2.112 -8.830 1.00 0.00 O ATOM 1010 CB GLN A 74 2.498 -1.022 -6.708 1.00 0.00 C ATOM 1011 CG GLN A 74 3.291 -1.286 -7.979 1.00 0.00 C ATOM 1012 CD GLN A 74 4.788 -1.192 -7.763 1.00 0.00 C ATOM 1013 OE1 GLN A 74 5.431 -0.237 -8.200 1.00 0.00 O ATOM 1014 NE2 GLN A 74 5.353 -2.184 -7.085 1.00 0.00 N ATOM 0 H GLN A 74 2.117 -3.514 -7.084 1.00 0.00 H new ATOM 0 HA GLN A 74 0.584 -1.379 -5.796 1.00 0.00 H new ATOM 0 HB2 GLN A 74 2.358 0.053 -6.595 1.00 0.00 H new ATOM 0 HB3 GLN A 74 3.081 -1.359 -5.851 1.00 0.00 H new ATOM 0 HG2 GLN A 74 3.044 -2.278 -8.357 1.00 0.00 H new ATOM 0 HG3 GLN A 74 2.993 -0.570 -8.744 1.00 0.00 H new ATOM 0 HE21 GLN A 74 4.782 -2.956 -6.741 1.00 0.00 H new ATOM 0 HE22 GLN A 74 6.358 -2.174 -6.908 1.00 0.00 H new ATOM 1021 N GLN A 75 -0.167 -0.071 -7.930 1.00 0.00 N ATOM 1022 CA GLN A 75 -0.957 0.416 -9.057 1.00 0.00 C ATOM 1023 C GLN A 75 -0.817 1.927 -9.226 1.00 0.00 C ATOM 1024 O GLN A 75 -1.383 2.699 -8.455 1.00 0.00 O ATOM 1025 CB GLN A 75 -2.430 0.049 -8.866 1.00 0.00 C ATOM 1026 CG GLN A 75 -3.217 -0.008 -10.167 1.00 0.00 C ATOM 1027 CD GLN A 75 -4.177 1.157 -10.319 1.00 0.00 C ATOM 1028 OE1 GLN A 75 -3.905 2.264 -9.855 1.00 0.00 O ATOM 1029 NE2 GLN A 75 -5.307 0.911 -10.973 1.00 0.00 N ATOM 0 H GLN A 75 -0.032 0.608 -7.181 1.00 0.00 H new ATOM 0 HA GLN A 75 -0.578 -0.062 -9.960 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -2.493 -0.920 -8.370 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -2.894 0.778 -8.202 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -2.523 -0.014 -11.007 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -3.776 -0.943 -10.209 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -5.491 -0.023 -11.341 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -5.991 1.656 -11.107 1.00 0.00 H new ATOM 1036 N TYR A 76 -0.068 2.343 -10.243 1.00 0.00 N ATOM 1037 CA TYR A 76 0.132 3.761 -10.507 1.00 0.00 C ATOM 1038 C TYR A 76 -0.953 4.302 -11.432 1.00 0.00 C ATOM 1039 O TYR A 76 -1.567 5.325 -11.138 1.00 99.99 O ATOM 1040 CB TYR A 76 1.509 3.992 -11.129 1.00 0.00 C ATOM 1041 CG TYR A 76 2.631 4.004 -10.117 1.00 0.00 C ATOM 1042 CD1 TYR A 76 2.941 2.869 -9.379 1.00 0.00 C ATOM 1043 CD2 TYR A 76 3.381 5.152 -9.902 1.00 0.00 C ATOM 1044 CE1 TYR A 76 3.969 2.879 -8.454 1.00 0.00 C ATOM 1045 CE2 TYR A 76 4.407 5.170 -8.982 1.00 0.00 C ATOM 1046 CZ TYR A 76 4.699 4.033 -8.261 1.00 0.00 C ATOM 1047 OH TYR A 76 5.722 4.048 -7.344 1.00 0.00 O ATOM 0 H TYR A 76 0.408 1.719 -10.895 1.00 0.00 H new ATOM 0 HA TYR A 76 0.073 4.294 -9.558 1.00 0.00 H new ATOM 0 HB2 TYR A 76 1.702 3.212 -11.865 1.00 0.00 H new ATOM 0 HB3 TYR A 76 1.503 4.941 -11.665 1.00 0.00 H new ATOM 0 HD1 TYR A 76 2.370 1.965 -9.530 1.00 0.00 H new ATOM 0 HD2 TYR A 76 3.157 6.046 -10.465 1.00 0.00 H new ATOM 0 HE1 TYR A 76 4.199 1.989 -7.887 1.00 0.00 H new ATOM 0 HE2 TYR A 76 4.980 6.072 -8.827 1.00 0.00 H new ATOM 0 HH TYR A 76 6.514 4.465 -7.744 1.00 0.00 H new