USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 347 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 23 ASN : amide:sc= 0.0871 K(o=0.82,f=-5.8!) USER MOD Set 1.2: A 27 ASN : amide:sc= 0.729 K(o=0.82,f=-2.9!) USER MOD Set 2.1: A 18 ASN : amide:sc= 0.769 K(o=3,f=-7.4!) USER MOD Set 2.2: A 22 LYS NZ :NH3+ 153:sc= 1.87 (180deg=0.457) USER MOD Set 2.3: A 35 SER OG : rot -153:sc= 0.387 USER MOD Single : A 8 SER OG : rot 180:sc= 0.804 USER MOD Single : A 10 THR OG1 : rot -67:sc= 0.401 USER MOD Single : A 12 SER OG : rot 71:sc= 0.702 USER MOD Single : A 17 ASN : amide:sc= 0.675 K(o=0.68,f=-7.6!) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.268 X(o=-0.27,f=-0.14) USER MOD Single : A 30 LYS NZ :NH3+ 128:sc= 1.46 (180deg=-0.173) USER MOD Single : A 33 HIS : no HD1:sc= -0.817 K(o=-0.82,f=-1.4) USER MOD Single : A 37 ASN : amide:sc= -0.374 K(o=-0.37,f=-2.1) USER MOD Single : A 38 TYR OH : rot -22:sc= 1.27 USER MOD Single : A 43 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 158:sc= 1.94 (180deg=0.771) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 37 N LEU A 3 1.237 1.690 1.471 1.00 1.00 N ATOM 38 CA LEU A 3 1.399 2.972 0.802 1.00 1.00 C ATOM 39 C LEU A 3 2.026 2.828 -0.579 1.00 1.00 C ATOM 40 O LEU A 3 2.749 1.873 -0.855 1.00 1.00 O ATOM 41 CB LEU A 3 2.255 3.922 1.646 1.00 1.00 C ATOM 42 CG LEU A 3 1.632 4.292 3.001 1.00 1.00 C ATOM 43 CD1 LEU A 3 2.692 4.990 3.858 1.00 1.00 C ATOM 44 CD2 LEU A 3 0.416 5.212 2.835 1.00 1.00 C ATOM 0 HA LEU A 3 0.398 3.386 0.681 1.00 1.00 H new ATOM 0 HB2 LEU A 3 3.227 3.461 1.819 1.00 1.00 H new ATOM 0 HB3 LEU A 3 2.432 4.835 1.078 1.00 1.00 H new ATOM 0 HG LEU A 3 1.290 3.377 3.484 1.00 1.00 H new ATOM 0 HD11 LEU A 3 2.261 5.258 4.823 1.00 1.00 H new ATOM 0 HD12 LEU A 3 3.536 4.318 4.011 1.00 1.00 H new ATOM 0 HD13 LEU A 3 3.034 5.892 3.351 1.00 1.00 H new ATOM 0 HD21 LEU A 3 0.004 5.451 3.815 1.00 1.00 H new ATOM 0 HD22 LEU A 3 0.721 6.132 2.336 1.00 1.00 H new ATOM 0 HD23 LEU A 3 -0.342 4.708 2.236 1.00 1.00 H new ATOM 56 N CYS A 4 1.765 3.825 -1.423 1.00 1.00 N ATOM 57 CA CYS A 4 2.413 4.037 -2.702 1.00 1.00 C ATOM 58 C CYS A 4 2.898 5.479 -2.681 1.00 1.00 C ATOM 59 O CYS A 4 2.102 6.384 -2.430 1.00 1.00 O ATOM 60 CB CYS A 4 1.440 3.835 -3.865 1.00 1.00 C ATOM 61 SG CYS A 4 0.587 2.250 -3.927 1.00 1.00 S ATOM 0 H CYS A 4 1.063 4.536 -1.218 1.00 1.00 H new ATOM 0 HA CYS A 4 3.226 3.325 -2.847 1.00 1.00 H new ATOM 0 HB2 CYS A 4 0.690 4.625 -3.825 1.00 1.00 H new ATOM 0 HB3 CYS A 4 1.990 3.964 -4.797 1.00 1.00 H new ATOM 66 N GLU A 5 4.194 5.691 -2.916 1.00 1.00 N ATOM 67 CA GLU A 5 4.757 7.021 -3.069 1.00 1.00 C ATOM 68 C GLU A 5 4.452 7.489 -4.488 1.00 1.00 C ATOM 69 O GLU A 5 5.198 7.182 -5.416 1.00 1.00 O ATOM 70 CB GLU A 5 6.268 6.987 -2.809 1.00 1.00 C ATOM 71 CG GLU A 5 6.579 6.516 -1.382 1.00 1.00 C ATOM 72 CD GLU A 5 8.024 6.790 -0.969 1.00 1.00 C ATOM 73 OE1 GLU A 5 8.732 7.525 -1.651 1.00 1.00 O ATOM 74 OE2 GLU A 5 8.442 6.179 0.170 1.00 1.00 O ATOM 0 H GLU A 5 4.879 4.940 -3.005 1.00 1.00 H new ATOM 0 HA GLU A 5 4.321 7.714 -2.349 1.00 1.00 H new ATOM 0 HB2 GLU A 5 6.747 6.321 -3.526 1.00 1.00 H new ATOM 0 HB3 GLU A 5 6.688 7.980 -2.966 1.00 1.00 H new ATOM 0 HG2 GLU A 5 5.906 7.015 -0.685 1.00 1.00 H new ATOM 0 HG3 GLU A 5 6.381 5.447 -1.306 1.00 1.00 H new ATOM 82 N ARG A 6 3.342 8.199 -4.673 1.00 1.00 N ATOM 83 CA ARG A 6 2.952 8.725 -5.970 1.00 1.00 C ATOM 84 C ARG A 6 3.557 10.126 -6.107 1.00 1.00 C ATOM 85 O ARG A 6 3.229 10.994 -5.298 1.00 1.00 O ATOM 86 CB ARG A 6 1.421 8.776 -6.053 1.00 1.00 C ATOM 87 CG ARG A 6 0.890 9.172 -7.442 1.00 1.00 C ATOM 88 CD ARG A 6 0.703 7.997 -8.419 1.00 1.00 C ATOM 89 NE ARG A 6 1.942 7.611 -9.114 1.00 1.00 N ATOM 90 CZ ARG A 6 2.464 8.254 -10.171 1.00 1.00 C ATOM 91 NH1 ARG A 6 1.922 9.396 -10.592 1.00 1.00 N ATOM 92 NH2 ARG A 6 3.543 7.764 -10.792 1.00 1.00 N ATOM 0 H ARG A 6 2.689 8.424 -3.923 1.00 1.00 H new ATOM 0 HA ARG A 6 3.314 8.092 -6.780 1.00 1.00 H new ATOM 0 HB2 ARG A 6 1.019 7.799 -5.785 1.00 1.00 H new ATOM 0 HB3 ARG A 6 1.049 9.487 -5.315 1.00 1.00 H new ATOM 0 HG2 ARG A 6 -0.067 9.680 -7.319 1.00 1.00 H new ATOM 0 HG3 ARG A 6 1.578 9.891 -7.887 1.00 1.00 H new ATOM 0 HD2 ARG A 6 0.319 7.136 -7.871 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -0.051 8.266 -9.159 1.00 1.00 H new ATOM 0 HE ARG A 6 2.442 6.793 -8.766 1.00 1.00 H new ATOM 0 HH11 ARG A 6 1.110 9.783 -10.111 1.00 1.00 H new ATOM 0 HH12 ARG A 6 2.319 9.884 -11.395 1.00 1.00 H new ATOM 0 HH21 ARG A 6 3.972 6.899 -10.463 1.00 1.00 H new ATOM 0 HH22 ARG A 6 3.937 8.255 -11.595 1.00 1.00 H new ATOM 106 N PRO A 7 4.422 10.384 -7.103 1.00 1.00 N ATOM 107 CA PRO A 7 4.861 11.733 -7.397 1.00 1.00 C ATOM 108 C PRO A 7 3.702 12.519 -8.013 1.00 1.00 C ATOM 109 O PRO A 7 3.078 13.348 -7.352 1.00 1.00 O ATOM 110 CB PRO A 7 6.083 11.592 -8.312 1.00 1.00 C ATOM 111 CG PRO A 7 5.935 10.207 -8.947 1.00 1.00 C ATOM 112 CD PRO A 7 5.126 9.411 -7.920 1.00 1.00 C ATOM 0 HA PRO A 7 5.154 12.299 -6.512 1.00 1.00 H new ATOM 0 HB2 PRO A 7 6.103 12.375 -9.070 1.00 1.00 H new ATOM 0 HB3 PRO A 7 7.012 11.672 -7.747 1.00 1.00 H new ATOM 0 HG2 PRO A 7 5.419 10.261 -9.906 1.00 1.00 H new ATOM 0 HG3 PRO A 7 6.906 9.748 -9.133 1.00 1.00 H new ATOM 0 HD2 PRO A 7 4.424 8.740 -8.415 1.00 1.00 H new ATOM 0 HD3 PRO A 7 5.781 8.791 -7.307 1.00 1.00 H new ATOM 120 N SER A 8 3.362 12.236 -9.274 1.00 1.00 N ATOM 121 CA SER A 8 2.241 12.876 -9.928 1.00 1.00 C ATOM 122 C SER A 8 0.930 12.314 -9.365 1.00 1.00 C ATOM 123 O SER A 8 0.313 11.425 -9.952 1.00 1.00 O ATOM 124 CB SER A 8 2.394 12.670 -11.445 1.00 1.00 C ATOM 125 OG SER A 8 3.107 11.475 -11.756 1.00 1.00 O ATOM 0 H SER A 8 3.858 11.562 -9.857 1.00 1.00 H new ATOM 0 HA SER A 8 2.219 13.949 -9.738 1.00 1.00 H new ATOM 0 HB2 SER A 8 1.407 12.633 -11.906 1.00 1.00 H new ATOM 0 HB3 SER A 8 2.915 13.525 -11.876 1.00 1.00 H new ATOM 0 HG SER A 8 3.180 11.382 -12.729 1.00 1.00 H new ATOM 131 N GLY A 9 0.503 12.851 -8.223 1.00 1.00 N ATOM 132 CA GLY A 9 -0.818 12.622 -7.650 1.00 1.00 C ATOM 133 C GLY A 9 -1.744 13.704 -8.196 1.00 1.00 C ATOM 134 O GLY A 9 -2.817 13.432 -8.724 1.00 1.00 O ATOM 0 H GLY A 9 1.082 13.472 -7.658 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -1.186 11.631 -7.917 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -0.777 12.665 -6.562 1.00 1.00 H new ATOM 138 N THR A 10 -1.262 14.941 -8.093 1.00 1.00 N ATOM 139 CA THR A 10 -1.811 16.135 -8.714 1.00 1.00 C ATOM 140 C THR A 10 -0.614 16.915 -9.248 1.00 1.00 C ATOM 141 O THR A 10 -0.485 17.128 -10.454 1.00 1.00 O ATOM 142 CB THR A 10 -2.617 16.961 -7.696 1.00 1.00 C ATOM 143 OG1 THR A 10 -2.083 16.817 -6.390 1.00 1.00 O ATOM 144 CG2 THR A 10 -4.086 16.539 -7.682 1.00 1.00 C ATOM 0 H THR A 10 -0.429 15.144 -7.540 1.00 1.00 H new ATOM 0 HA THR A 10 -2.506 15.889 -9.517 1.00 1.00 H new ATOM 0 HB THR A 10 -2.548 18.005 -8.002 1.00 1.00 H new ATOM 0 HG1 THR A 10 -2.212 15.895 -6.084 1.00 1.00 H new ATOM 0 HG21 THR A 10 -4.630 17.140 -6.953 1.00 1.00 H new ATOM 0 HG22 THR A 10 -4.517 16.690 -8.672 1.00 1.00 H new ATOM 0 HG23 THR A 10 -4.159 15.486 -7.411 1.00 1.00 H new ATOM 152 N TRP A 11 0.283 17.282 -8.326 1.00 1.00 N ATOM 153 CA TRP A 11 1.464 18.100 -8.567 1.00 1.00 C ATOM 154 C TRP A 11 2.477 17.412 -9.489 1.00 1.00 C ATOM 155 O TRP A 11 3.560 16.998 -9.080 1.00 1.00 O ATOM 156 CB TRP A 11 2.083 18.478 -7.217 1.00 1.00 C ATOM 157 CG TRP A 11 2.898 19.733 -7.219 1.00 1.00 C ATOM 158 CD1 TRP A 11 3.852 20.080 -8.112 1.00 1.00 C ATOM 159 CD2 TRP A 11 2.792 20.855 -6.301 1.00 1.00 C ATOM 160 NE1 TRP A 11 4.312 21.349 -7.835 1.00 1.00 N ATOM 161 CE2 TRP A 11 3.690 21.875 -6.724 1.00 1.00 C ATOM 162 CE3 TRP A 11 2.019 21.109 -5.152 1.00 1.00 C ATOM 163 CZ2 TRP A 11 3.810 23.091 -6.040 1.00 1.00 C ATOM 164 CZ3 TRP A 11 2.135 22.324 -4.456 1.00 1.00 C ATOM 165 CH2 TRP A 11 3.052 23.296 -4.879 1.00 1.00 C ATOM 0 H TRP A 11 0.196 17.001 -7.349 1.00 1.00 H new ATOM 0 HA TRP A 11 1.163 19.005 -9.094 1.00 1.00 H new ATOM 0 HB2 TRP A 11 1.282 18.585 -6.485 1.00 1.00 H new ATOM 0 HB3 TRP A 11 2.714 17.655 -6.881 1.00 1.00 H new ATOM 0 HD1 TRP A 11 4.201 19.456 -8.921 1.00 1.00 H new ATOM 0 HE1 TRP A 11 5.022 21.836 -8.382 1.00 1.00 H new ATOM 0 HE3 TRP A 11 1.326 20.359 -4.800 1.00 1.00 H new ATOM 0 HZ2 TRP A 11 4.477 23.860 -6.402 1.00 1.00 H new ATOM 0 HZ3 TRP A 11 1.515 22.510 -3.591 1.00 1.00 H new ATOM 0 HH2 TRP A 11 3.175 24.205 -4.309 1.00 1.00 H new ATOM 176 N SER A 12 2.143 17.341 -10.772 1.00 1.00 N ATOM 177 CA SER A 12 2.930 16.652 -11.774 1.00 1.00 C ATOM 178 C SER A 12 3.946 17.629 -12.362 1.00 1.00 C ATOM 179 O SER A 12 3.907 17.929 -13.553 1.00 1.00 O ATOM 180 CB SER A 12 1.962 16.095 -12.825 1.00 1.00 C ATOM 181 OG SER A 12 0.961 15.329 -12.174 1.00 1.00 O ATOM 0 H SER A 12 1.298 17.772 -11.148 1.00 1.00 H new ATOM 0 HA SER A 12 3.494 15.819 -11.355 1.00 1.00 H new ATOM 0 HB2 SER A 12 1.506 16.911 -13.386 1.00 1.00 H new ATOM 0 HB3 SER A 12 2.501 15.477 -13.543 1.00 1.00 H new ATOM 0 HG SER A 12 0.365 15.926 -11.675 1.00 1.00 H new ATOM 187 N GLY A 13 4.842 18.144 -11.516 1.00 1.00 N ATOM 188 CA GLY A 13 5.804 19.160 -11.909 1.00 1.00 C ATOM 189 C GLY A 13 6.769 19.469 -10.768 1.00 1.00 C ATOM 190 O GLY A 13 6.744 18.802 -9.733 1.00 1.00 O ATOM 0 H GLY A 13 4.916 17.863 -10.538 1.00 1.00 H new ATOM 0 HA2 GLY A 13 6.363 18.819 -12.781 1.00 1.00 H new ATOM 0 HA3 GLY A 13 5.279 20.069 -12.202 1.00 1.00 H new ATOM 194 N VAL A 14 7.618 20.483 -10.963 1.00 1.00 N ATOM 195 CA VAL A 14 8.568 20.933 -9.954 1.00 1.00 C ATOM 196 C VAL A 14 7.789 21.348 -8.704 1.00 1.00 C ATOM 197 O VAL A 14 6.787 22.055 -8.802 1.00 1.00 O ATOM 198 CB VAL A 14 9.431 22.085 -10.498 1.00 1.00 C ATOM 199 CG1 VAL A 14 10.486 22.521 -9.472 1.00 1.00 C ATOM 200 CG2 VAL A 14 10.150 21.677 -11.793 1.00 1.00 C ATOM 0 H VAL A 14 7.662 21.015 -11.832 1.00 1.00 H new ATOM 0 HA VAL A 14 9.251 20.124 -9.693 1.00 1.00 H new ATOM 0 HB VAL A 14 8.755 22.915 -10.702 1.00 1.00 H new ATOM 0 HG11 VAL A 14 11.080 23.336 -9.885 1.00 1.00 H new ATOM 0 HG12 VAL A 14 9.991 22.858 -8.562 1.00 1.00 H new ATOM 0 HG13 VAL A 14 11.138 21.679 -9.240 1.00 1.00 H new ATOM 0 HG21 VAL A 14 10.752 22.511 -12.153 1.00 1.00 H new ATOM 0 HG22 VAL A 14 10.796 20.822 -11.596 1.00 1.00 H new ATOM 0 HG23 VAL A 14 9.413 21.408 -12.549 1.00 1.00 H new ATOM 210 N CYS A 15 8.237 20.896 -7.535 1.00 1.00 N ATOM 211 CA CYS A 15 7.478 21.016 -6.295 1.00 1.00 C ATOM 212 C CYS A 15 7.469 22.427 -5.723 1.00 1.00 C ATOM 213 O CYS A 15 6.548 22.783 -4.997 1.00 1.00 O ATOM 214 CB CYS A 15 8.030 20.064 -5.240 1.00 1.00 C ATOM 215 SG CYS A 15 9.345 20.742 -4.211 1.00 1.00 S ATOM 0 H CYS A 15 9.140 20.435 -7.422 1.00 1.00 H new ATOM 0 HA CYS A 15 6.450 20.758 -6.550 1.00 1.00 H new ATOM 0 HB2 CYS A 15 7.211 19.748 -4.594 1.00 1.00 H new ATOM 0 HB3 CYS A 15 8.405 19.171 -5.740 1.00 1.00 H new ATOM 220 N GLY A 16 8.541 23.194 -5.933 1.00 1.00 N ATOM 221 CA GLY A 16 8.710 24.498 -5.307 1.00 1.00 C ATOM 222 C GLY A 16 9.027 24.419 -3.807 1.00 1.00 C ATOM 223 O GLY A 16 9.948 25.088 -3.346 1.00 1.00 O ATOM 0 H GLY A 16 9.313 22.925 -6.542 1.00 1.00 H new ATOM 0 HA2 GLY A 16 9.513 25.034 -5.813 1.00 1.00 H new ATOM 0 HA3 GLY A 16 7.800 25.081 -5.448 1.00 1.00 H new ATOM 227 N ASN A 17 8.272 23.632 -3.028 1.00 1.00 N ATOM 228 CA ASN A 17 8.333 23.641 -1.573 1.00 1.00 C ATOM 229 C ASN A 17 7.598 22.438 -0.962 1.00 1.00 C ATOM 230 O ASN A 17 6.508 22.072 -1.403 1.00 1.00 O ATOM 231 CB ASN A 17 7.713 24.945 -1.058 1.00 1.00 C ATOM 232 CG ASN A 17 7.589 24.927 0.458 1.00 1.00 C ATOM 233 OD1 ASN A 17 6.534 24.595 0.987 1.00 1.00 O ATOM 234 ND2 ASN A 17 8.668 25.236 1.169 1.00 1.00 N ATOM 0 H ASN A 17 7.596 22.966 -3.402 1.00 1.00 H new ATOM 0 HA ASN A 17 9.379 23.571 -1.273 1.00 1.00 H new ATOM 0 HB2 ASN A 17 8.327 25.791 -1.366 1.00 1.00 H new ATOM 0 HB3 ASN A 17 6.729 25.086 -1.505 1.00 1.00 H new ATOM 0 HD21 ASN A 17 8.635 25.201 2.188 1.00 1.00 H new ATOM 0 HD22 ASN A 17 9.530 25.508 0.696 1.00 1.00 H new ATOM 241 N ASN A 18 8.192 21.850 0.085 1.00 1.00 N ATOM 242 CA ASN A 18 7.676 20.701 0.812 1.00 1.00 C ATOM 243 C ASN A 18 6.270 20.916 1.346 1.00 1.00 C ATOM 244 O ASN A 18 5.355 20.165 1.021 1.00 1.00 O ATOM 245 CB ASN A 18 8.632 20.383 1.966 1.00 1.00 C ATOM 246 CG ASN A 18 8.253 19.066 2.622 1.00 1.00 C ATOM 247 OD1 ASN A 18 7.372 19.007 3.477 1.00 1.00 O ATOM 248 ND2 ASN A 18 8.871 17.970 2.207 1.00 1.00 N ATOM 0 H ASN A 18 9.082 22.182 0.458 1.00 1.00 H new ATOM 0 HA ASN A 18 7.614 19.866 0.114 1.00 1.00 H new ATOM 0 HB2 ASN A 18 9.655 20.330 1.594 1.00 1.00 H new ATOM 0 HB3 ASN A 18 8.602 21.185 2.703 1.00 1.00 H new ATOM 0 HD21 ASN A 18 8.617 17.063 2.598 1.00 1.00 H new ATOM 0 HD22 ASN A 18 9.600 18.034 1.497 1.00 1.00 H new ATOM 255 N ASN A 19 6.129 21.916 2.209 1.00 1.00 N ATOM 256 CA ASN A 19 4.859 22.283 2.824 1.00 1.00 C ATOM 257 C ASN A 19 3.767 22.484 1.774 1.00 1.00 C ATOM 258 O ASN A 19 2.673 21.949 1.926 1.00 1.00 O ATOM 259 CB ASN A 19 5.005 23.514 3.722 1.00 1.00 C ATOM 260 CG ASN A 19 3.651 23.892 4.315 1.00 1.00 C ATOM 261 OD1 ASN A 19 3.137 23.194 5.183 1.00 1.00 O ATOM 262 ND2 ASN A 19 3.056 24.986 3.848 1.00 1.00 N ATOM 0 H ASN A 19 6.908 22.504 2.506 1.00 1.00 H new ATOM 0 HA ASN A 19 4.553 21.452 3.459 1.00 1.00 H new ATOM 0 HB2 ASN A 19 5.717 23.308 4.522 1.00 1.00 H new ATOM 0 HB3 ASN A 19 5.405 24.349 3.146 1.00 1.00 H new ATOM 0 HD21 ASN A 19 2.145 25.266 4.212 1.00 1.00 H new ATOM 0 HD22 ASN A 19 3.510 25.545 3.126 1.00 1.00 H new ATOM 269 N ALA A 20 4.056 23.232 0.707 1.00 1.00 N ATOM 270 CA ALA A 20 3.087 23.427 -0.363 1.00 1.00 C ATOM 271 C ALA A 20 2.696 22.087 -0.986 1.00 1.00 C ATOM 272 O ALA A 20 1.511 21.768 -1.045 1.00 1.00 O ATOM 273 CB ALA A 20 3.621 24.385 -1.428 1.00 1.00 C ATOM 0 H ALA A 20 4.947 23.708 0.565 1.00 1.00 H new ATOM 0 HA ALA A 20 2.195 23.878 0.072 1.00 1.00 H new ATOM 0 HB1 ALA A 20 2.875 24.510 -2.212 1.00 1.00 H new ATOM 0 HB2 ALA A 20 3.834 25.352 -0.973 1.00 1.00 H new ATOM 0 HB3 ALA A 20 4.535 23.977 -1.859 1.00 1.00 H new ATOM 279 N CYS A 21 3.688 21.304 -1.434 1.00 1.00 N ATOM 280 CA CYS A 21 3.461 19.988 -2.028 1.00 1.00 C ATOM 281 C CYS A 21 2.550 19.134 -1.141 1.00 1.00 C ATOM 282 O CYS A 21 1.486 18.683 -1.565 1.00 1.00 O ATOM 283 CB CYS A 21 4.799 19.275 -2.261 1.00 1.00 C ATOM 284 SG CYS A 21 4.723 17.462 -2.292 1.00 1.00 S ATOM 0 H CYS A 21 4.672 21.571 -1.392 1.00 1.00 H new ATOM 0 HA CYS A 21 2.963 20.128 -2.987 1.00 1.00 H new ATOM 0 HB2 CYS A 21 5.215 19.620 -3.208 1.00 1.00 H new ATOM 0 HB3 CYS A 21 5.494 19.579 -1.478 1.00 1.00 H new ATOM 289 N LYS A 22 2.989 18.946 0.105 1.00 1.00 N ATOM 290 CA LYS A 22 2.292 18.229 1.157 1.00 1.00 C ATOM 291 C LYS A 22 0.843 18.698 1.233 1.00 1.00 C ATOM 292 O LYS A 22 -0.085 17.909 1.045 1.00 1.00 O ATOM 293 CB LYS A 22 3.047 18.517 2.465 1.00 1.00 C ATOM 294 CG LYS A 22 2.399 17.961 3.741 1.00 1.00 C ATOM 295 CD LYS A 22 3.121 18.421 5.025 1.00 1.00 C ATOM 296 CE LYS A 22 4.645 18.623 4.923 1.00 1.00 C ATOM 297 NZ LYS A 22 5.387 17.405 4.549 1.00 1.00 N ATOM 0 H LYS A 22 3.889 19.312 0.417 1.00 1.00 H new ATOM 0 HA LYS A 22 2.269 17.156 0.966 1.00 1.00 H new ATOM 0 HB2 LYS A 22 4.053 18.106 2.381 1.00 1.00 H new ATOM 0 HB3 LYS A 22 3.152 19.597 2.573 1.00 1.00 H new ATOM 0 HG2 LYS A 22 1.357 18.278 3.782 1.00 1.00 H new ATOM 0 HG3 LYS A 22 2.400 16.872 3.699 1.00 1.00 H new ATOM 0 HD2 LYS A 22 2.674 19.360 5.350 1.00 1.00 H new ATOM 0 HD3 LYS A 22 2.926 17.688 5.807 1.00 1.00 H new ATOM 0 HE2 LYS A 22 4.850 19.401 4.188 1.00 1.00 H new ATOM 0 HE3 LYS A 22 5.018 18.984 5.881 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 6.269 17.670 4.066 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 5.612 16.859 5.405 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 4.804 16.825 3.912 1.00 1.00 H new ATOM 311 N ASN A 23 0.679 19.987 1.548 1.00 1.00 N ATOM 312 CA ASN A 23 -0.614 20.593 1.780 1.00 1.00 C ATOM 313 C ASN A 23 -1.490 20.341 0.566 1.00 1.00 C ATOM 314 O ASN A 23 -2.465 19.611 0.670 1.00 1.00 O ATOM 315 CB ASN A 23 -0.451 22.094 2.074 1.00 1.00 C ATOM 316 CG ASN A 23 -1.770 22.830 2.334 1.00 1.00 C ATOM 317 OD1 ASN A 23 -2.810 22.551 1.742 1.00 1.00 O ATOM 318 ND2 ASN A 23 -1.734 23.814 3.226 1.00 1.00 N ATOM 0 H ASN A 23 1.458 20.638 1.648 1.00 1.00 H new ATOM 0 HA ASN A 23 -1.094 20.149 2.652 1.00 1.00 H new ATOM 0 HB2 ASN A 23 0.197 22.214 2.942 1.00 1.00 H new ATOM 0 HB3 ASN A 23 0.055 22.565 1.231 1.00 1.00 H new ATOM 0 HD21 ASN A 23 -2.578 24.350 3.428 1.00 1.00 H new ATOM 0 HD22 ASN A 23 -0.863 24.033 3.709 1.00 1.00 H new ATOM 325 N GLN A 24 -1.119 20.899 -0.590 1.00 1.00 N ATOM 326 CA GLN A 24 -1.925 20.793 -1.793 1.00 1.00 C ATOM 327 C GLN A 24 -2.281 19.338 -2.075 1.00 1.00 C ATOM 328 O GLN A 24 -3.444 19.069 -2.359 1.00 1.00 O ATOM 329 CB GLN A 24 -1.237 21.492 -2.971 1.00 1.00 C ATOM 330 CG GLN A 24 -2.218 21.646 -4.142 1.00 1.00 C ATOM 331 CD GLN A 24 -1.705 22.592 -5.221 1.00 1.00 C ATOM 332 OE1 GLN A 24 -2.203 23.701 -5.374 1.00 1.00 O ATOM 333 NE2 GLN A 24 -0.713 22.159 -5.986 1.00 1.00 N ATOM 0 H GLN A 24 -0.257 21.431 -0.710 1.00 1.00 H new ATOM 0 HA GLN A 24 -2.870 21.315 -1.640 1.00 1.00 H new ATOM 0 HB2 GLN A 24 -0.874 22.472 -2.660 1.00 1.00 H new ATOM 0 HB3 GLN A 24 -0.368 20.916 -3.288 1.00 1.00 H new ATOM 0 HG2 GLN A 24 -2.407 20.667 -4.583 1.00 1.00 H new ATOM 0 HG3 GLN A 24 -3.172 22.015 -3.765 1.00 1.00 H new ATOM 0 HE21 GLN A 24 -0.319 21.230 -5.834 1.00 1.00 H new ATOM 0 HE22 GLN A 24 -0.343 22.754 -6.727 1.00 1.00 H new ATOM 342 N CYS A 25 -1.338 18.396 -1.938 1.00 1.00 N ATOM 343 CA CYS A 25 -1.689 16.997 -2.126 1.00 1.00 C ATOM 344 C CYS A 25 -2.847 16.578 -1.221 1.00 1.00 C ATOM 345 O CYS A 25 -3.915 16.239 -1.723 1.00 1.00 O ATOM 346 CB CYS A 25 -0.529 16.028 -1.912 1.00 1.00 C ATOM 347 SG CYS A 25 -1.102 14.374 -2.358 1.00 1.00 S ATOM 0 H CYS A 25 -0.361 18.575 -1.706 1.00 1.00 H new ATOM 0 HA CYS A 25 -1.985 16.933 -3.173 1.00 1.00 H new ATOM 0 HB2 CYS A 25 0.326 16.314 -2.525 1.00 1.00 H new ATOM 0 HB3 CYS A 25 -0.199 16.051 -0.873 1.00 1.00 H new ATOM 352 N ILE A 26 -2.643 16.587 0.102 1.00 1.00 N ATOM 353 CA ILE A 26 -3.617 15.996 1.025 1.00 1.00 C ATOM 354 C ILE A 26 -4.871 16.875 1.163 1.00 1.00 C ATOM 355 O ILE A 26 -5.934 16.429 1.605 1.00 1.00 O ATOM 356 CB ILE A 26 -2.945 15.739 2.389 1.00 1.00 C ATOM 357 CG1 ILE A 26 -2.706 17.036 3.182 1.00 1.00 C ATOM 358 CG2 ILE A 26 -1.634 14.963 2.184 1.00 1.00 C ATOM 359 CD1 ILE A 26 -1.958 16.808 4.500 1.00 1.00 C ATOM 0 H ILE A 26 -1.822 16.992 0.552 1.00 1.00 H new ATOM 0 HA ILE A 26 -3.953 15.042 0.618 1.00 1.00 H new ATOM 0 HB ILE A 26 -3.628 15.137 2.989 1.00 1.00 H new ATOM 0 HG12 ILE A 26 -2.138 17.732 2.565 1.00 1.00 H new ATOM 0 HG13 ILE A 26 -3.666 17.507 3.393 1.00 1.00 H new ATOM 0 HG21 ILE A 26 -1.162 14.784 3.150 1.00 1.00 H new ATOM 0 HG22 ILE A 26 -1.847 14.009 1.702 1.00 1.00 H new ATOM 0 HG23 ILE A 26 -0.961 15.545 1.555 1.00 1.00 H new ATOM 0 HD11 ILE A 26 -1.822 17.761 5.011 1.00 1.00 H new ATOM 0 HD12 ILE A 26 -2.536 16.136 5.135 1.00 1.00 H new ATOM 0 HD13 ILE A 26 -0.984 16.364 4.294 1.00 1.00 H new ATOM 371 N ASN A 27 -4.755 18.133 0.741 1.00 1.00 N ATOM 372 CA ASN A 27 -5.823 19.111 0.752 1.00 1.00 C ATOM 373 C ASN A 27 -6.748 18.810 -0.421 1.00 1.00 C ATOM 374 O ASN A 27 -7.927 18.529 -0.208 1.00 1.00 O ATOM 375 CB ASN A 27 -5.188 20.501 0.696 1.00 1.00 C ATOM 376 CG ASN A 27 -6.158 21.664 0.814 1.00 1.00 C ATOM 377 OD1 ASN A 27 -7.356 21.532 0.594 1.00 1.00 O ATOM 378 ND2 ASN A 27 -5.621 22.829 1.167 1.00 1.00 N ATOM 0 H ASN A 27 -3.881 18.505 0.370 1.00 1.00 H new ATOM 0 HA ASN A 27 -6.430 19.071 1.657 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -4.454 20.579 1.498 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -4.645 20.596 -0.244 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -6.212 23.655 1.263 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -4.618 22.896 1.341 1.00 1.00 H new ATOM 385 N LEU A 28 -6.199 18.753 -1.638 1.00 1.00 N ATOM 386 CA LEU A 28 -6.963 18.392 -2.823 1.00 1.00 C ATOM 387 C LEU A 28 -7.331 16.908 -2.751 1.00 1.00 C ATOM 388 O LEU A 28 -8.462 16.584 -2.380 1.00 1.00 O ATOM 389 CB LEU A 28 -6.196 18.775 -4.099 1.00 1.00 C ATOM 390 CG LEU A 28 -6.444 20.232 -4.527 1.00 1.00 C ATOM 391 CD1 LEU A 28 -6.088 21.242 -3.429 1.00 1.00 C ATOM 392 CD2 LEU A 28 -5.631 20.527 -5.793 1.00 1.00 C ATOM 0 H LEU A 28 -5.217 18.956 -1.823 1.00 1.00 H new ATOM 0 HA LEU A 28 -7.896 18.954 -2.860 1.00 1.00 H new ATOM 0 HB2 LEU A 28 -5.129 18.626 -3.935 1.00 1.00 H new ATOM 0 HB3 LEU A 28 -6.491 18.108 -4.909 1.00 1.00 H new ATOM 0 HG LEU A 28 -7.511 20.343 -4.721 1.00 1.00 H new ATOM 0 HD11 LEU A 28 -6.283 22.253 -3.787 1.00 1.00 H new ATOM 0 HD12 LEU A 28 -6.695 21.047 -2.545 1.00 1.00 H new ATOM 0 HD13 LEU A 28 -5.033 21.145 -3.174 1.00 1.00 H new ATOM 0 HD21 LEU A 28 -5.801 21.558 -6.103 1.00 1.00 H new ATOM 0 HD22 LEU A 28 -4.571 20.381 -5.587 1.00 1.00 H new ATOM 0 HD23 LEU A 28 -5.942 19.852 -6.591 1.00 1.00 H new ATOM 404 N GLU A 29 -6.387 15.986 -2.967 1.00 1.00 N ATOM 405 CA GLU A 29 -6.718 14.565 -2.936 1.00 1.00 C ATOM 406 C GLU A 29 -6.609 14.114 -1.480 1.00 1.00 C ATOM 407 O GLU A 29 -6.139 14.859 -0.630 1.00 1.00 O ATOM 408 CB GLU A 29 -5.863 13.739 -3.916 1.00 1.00 C ATOM 409 CG GLU A 29 -4.344 13.772 -3.691 1.00 1.00 C ATOM 410 CD GLU A 29 -3.620 14.781 -4.580 1.00 1.00 C ATOM 411 OE1 GLU A 29 -2.672 14.405 -5.271 1.00 1.00 O ATOM 412 OE2 GLU A 29 -4.069 16.066 -4.566 1.00 1.00 O ATOM 0 H GLU A 29 -5.408 16.196 -3.161 1.00 1.00 H new ATOM 0 HA GLU A 29 -7.735 14.395 -3.288 1.00 1.00 H new ATOM 0 HB2 GLU A 29 -6.193 12.701 -3.867 1.00 1.00 H new ATOM 0 HB3 GLU A 29 -6.066 14.091 -4.927 1.00 1.00 H new ATOM 0 HG2 GLU A 29 -4.144 14.011 -2.646 1.00 1.00 H new ATOM 0 HG3 GLU A 29 -3.935 12.778 -3.875 1.00 1.00 H new ATOM 420 N LYS A 30 -7.158 12.953 -1.131 1.00 1.00 N ATOM 421 CA LYS A 30 -7.323 12.561 0.269 1.00 1.00 C ATOM 422 C LYS A 30 -6.133 11.774 0.824 1.00 1.00 C ATOM 423 O LYS A 30 -6.242 11.161 1.888 1.00 1.00 O ATOM 424 CB LYS A 30 -8.686 11.900 0.505 1.00 1.00 C ATOM 425 CG LYS A 30 -9.922 12.629 -0.073 1.00 1.00 C ATOM 426 CD LYS A 30 -9.878 14.148 -0.354 1.00 1.00 C ATOM 427 CE LYS A 30 -9.461 15.077 0.804 1.00 1.00 C ATOM 428 NZ LYS A 30 -8.397 16.032 0.408 1.00 1.00 N ATOM 0 H LYS A 30 -7.498 12.263 -1.801 1.00 1.00 H new ATOM 0 HA LYS A 30 -7.324 13.475 0.863 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -8.655 10.896 0.082 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -8.829 11.789 1.580 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -10.176 12.136 -1.011 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -10.750 12.453 0.614 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -9.191 14.316 -1.184 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -10.868 14.456 -0.692 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -10.332 15.632 1.153 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -9.111 14.474 1.642 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -8.688 16.999 0.656 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -7.516 15.797 0.908 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -8.240 15.971 -0.618 1.00 1.00 H new ATOM 442 N ALA A 31 -5.015 11.768 0.089 1.00 1.00 N ATOM 443 CA ALA A 31 -3.722 11.262 0.528 1.00 1.00 C ATOM 444 C ALA A 31 -3.405 11.614 1.982 1.00 1.00 C ATOM 445 O ALA A 31 -3.958 12.567 2.530 1.00 1.00 O ATOM 446 CB ALA A 31 -2.647 11.848 -0.377 1.00 1.00 C ATOM 0 H ALA A 31 -4.992 12.131 -0.864 1.00 1.00 H new ATOM 0 HA ALA A 31 -3.751 10.174 0.466 1.00 1.00 H new ATOM 0 HB1 ALA A 31 -1.669 11.481 -0.065 1.00 1.00 H new ATOM 0 HB2 ALA A 31 -2.835 11.547 -1.408 1.00 1.00 H new ATOM 0 HB3 ALA A 31 -2.666 12.936 -0.307 1.00 1.00 H new ATOM 452 N ARG A 32 -2.543 10.820 2.625 1.00 1.00 N ATOM 453 CA ARG A 32 -2.357 10.942 4.064 1.00 1.00 C ATOM 454 C ARG A 32 -1.224 11.907 4.387 1.00 1.00 C ATOM 455 O ARG A 32 -1.474 12.954 4.979 1.00 1.00 O ATOM 456 CB ARG A 32 -2.198 9.563 4.721 1.00 1.00 C ATOM 457 CG ARG A 32 -3.318 8.568 4.363 1.00 1.00 C ATOM 458 CD ARG A 32 -4.744 9.147 4.352 1.00 1.00 C ATOM 459 NE ARG A 32 -5.066 9.895 5.583 1.00 1.00 N ATOM 460 CZ ARG A 32 -5.642 11.110 5.666 1.00 1.00 C ATOM 461 NH1 ARG A 32 -5.995 11.800 4.574 1.00 1.00 N ATOM 462 NH2 ARG A 32 -5.857 11.646 6.873 1.00 1.00 N ATOM 0 H ARG A 32 -1.975 10.101 2.177 1.00 1.00 H new ATOM 0 HA ARG A 32 -3.257 11.377 4.499 1.00 1.00 H new ATOM 0 HB2 ARG A 32 -1.239 9.138 4.424 1.00 1.00 H new ATOM 0 HB3 ARG A 32 -2.169 9.688 5.803 1.00 1.00 H new ATOM 0 HG2 ARG A 32 -3.107 8.150 3.379 1.00 1.00 H new ATOM 0 HG3 ARG A 32 -3.286 7.742 5.073 1.00 1.00 H new ATOM 0 HD2 ARG A 32 -4.857 9.806 3.491 1.00 1.00 H new ATOM 0 HD3 ARG A 32 -5.460 8.335 4.228 1.00 1.00 H new ATOM 0 HE ARG A 32 -4.827 9.443 6.466 1.00 1.00 H new ATOM 0 HH11 ARG A 32 -5.829 11.408 3.647 1.00 1.00 H new ATOM 0 HH12 ARG A 32 -6.429 12.718 4.669 1.00 1.00 H new ATOM 0 HH21 ARG A 32 -5.586 11.136 7.713 1.00 1.00 H new ATOM 0 HH22 ARG A 32 -6.292 12.565 6.953 1.00 1.00 H new ATOM 476 N HIS A 33 0.017 11.534 4.068 1.00 1.00 N ATOM 477 CA HIS A 33 1.153 12.444 4.110 1.00 1.00 C ATOM 478 C HIS A 33 1.590 12.794 2.688 1.00 1.00 C ATOM 479 O HIS A 33 1.261 12.096 1.729 1.00 1.00 O ATOM 480 CB HIS A 33 2.282 11.917 5.012 1.00 1.00 C ATOM 481 CG HIS A 33 2.584 10.444 4.919 1.00 1.00 C ATOM 482 ND1 HIS A 33 1.711 9.481 5.403 1.00 1.00 N ATOM 483 CD2 HIS A 33 3.705 9.751 4.528 1.00 1.00 C ATOM 484 CE1 HIS A 33 2.302 8.287 5.245 1.00 1.00 C ATOM 485 NE2 HIS A 33 3.523 8.383 4.717 1.00 1.00 N ATOM 0 H HIS A 33 0.258 10.588 3.773 1.00 1.00 H new ATOM 0 HA HIS A 33 0.850 13.379 4.582 1.00 1.00 H new ATOM 0 HB2 HIS A 33 3.193 12.468 4.776 1.00 1.00 H new ATOM 0 HB3 HIS A 33 2.029 12.149 6.046 1.00 1.00 H new ATOM 0 HD2 HIS A 33 4.601 10.204 4.130 1.00 1.00 H new ATOM 0 HE1 HIS A 33 1.839 7.350 5.516 1.00 1.00 H new ATOM 0 HE2 HIS A 33 4.174 7.628 4.501 1.00 1.00 H new ATOM 493 N GLY A 34 2.358 13.874 2.566 1.00 1.00 N ATOM 494 CA GLY A 34 3.003 14.294 1.339 1.00 1.00 C ATOM 495 C GLY A 34 4.213 15.125 1.730 1.00 1.00 C ATOM 496 O GLY A 34 4.296 15.567 2.876 1.00 1.00 O ATOM 0 H GLY A 34 2.551 14.498 3.350 1.00 1.00 H new ATOM 0 HA2 GLY A 34 3.305 13.430 0.747 1.00 1.00 H new ATOM 0 HA3 GLY A 34 2.318 14.878 0.724 1.00 1.00 H new ATOM 500 N SER A 35 5.169 15.297 0.821 1.00 1.00 N ATOM 501 CA SER A 35 6.414 15.999 1.075 1.00 1.00 C ATOM 502 C SER A 35 7.156 16.113 -0.249 1.00 1.00 C ATOM 503 O SER A 35 7.148 15.187 -1.053 1.00 1.00 O ATOM 504 CB SER A 35 7.281 15.218 2.084 1.00 1.00 C ATOM 505 OG SER A 35 7.333 15.878 3.340 1.00 1.00 O ATOM 0 H SER A 35 5.093 14.943 -0.132 1.00 1.00 H new ATOM 0 HA SER A 35 6.208 16.983 1.495 1.00 1.00 H new ATOM 0 HB2 SER A 35 6.876 14.215 2.215 1.00 1.00 H new ATOM 0 HB3 SER A 35 8.290 15.105 1.688 1.00 1.00 H new ATOM 0 HG SER A 35 8.168 15.645 3.797 1.00 1.00 H new ATOM 511 N CYS A 36 7.810 17.245 -0.467 1.00 1.00 N ATOM 512 CA CYS A 36 8.734 17.390 -1.572 1.00 1.00 C ATOM 513 C CYS A 36 10.069 16.798 -1.162 1.00 1.00 C ATOM 514 O CYS A 36 10.491 17.017 -0.024 1.00 1.00 O ATOM 515 CB CYS A 36 8.926 18.853 -1.930 1.00 1.00 C ATOM 516 SG CYS A 36 10.080 19.052 -3.285 1.00 1.00 S ATOM 0 H CYS A 36 7.714 18.078 0.113 1.00 1.00 H new ATOM 0 HA CYS A 36 8.332 16.873 -2.443 1.00 1.00 H new ATOM 0 HB2 CYS A 36 7.966 19.291 -2.202 1.00 1.00 H new ATOM 0 HB3 CYS A 36 9.290 19.397 -1.058 1.00 1.00 H new ATOM 521 N ASN A 37 10.717 16.080 -2.082 1.00 1.00 N ATOM 522 CA ASN A 37 12.085 15.610 -1.930 1.00 1.00 C ATOM 523 C ASN A 37 12.914 16.085 -3.127 1.00 1.00 C ATOM 524 O ASN A 37 12.358 16.411 -4.180 1.00 1.00 O ATOM 525 CB ASN A 37 12.105 14.080 -1.813 1.00 1.00 C ATOM 526 CG ASN A 37 13.542 13.576 -1.724 1.00 1.00 C ATOM 527 OD1 ASN A 37 14.348 14.141 -0.991 1.00 1.00 O ATOM 528 ND2 ASN A 37 13.906 12.587 -2.530 1.00 1.00 N ATOM 0 H ASN A 37 10.293 15.807 -2.968 1.00 1.00 H new ATOM 0 HA ASN A 37 12.520 16.019 -1.018 1.00 1.00 H new ATOM 0 HB2 ASN A 37 11.548 13.768 -0.930 1.00 1.00 H new ATOM 0 HB3 ASN A 37 11.609 13.636 -2.676 1.00 1.00 H new ATOM 0 HD21 ASN A 37 14.878 12.278 -2.551 1.00 1.00 H new ATOM 0 HD22 ASN A 37 13.214 12.136 -3.128 1.00 1.00 H new ATOM 535 N TYR A 38 14.242 16.115 -2.972 1.00 1.00 N ATOM 536 CA TYR A 38 15.159 16.365 -4.065 1.00 1.00 C ATOM 537 C TYR A 38 15.721 15.054 -4.613 1.00 1.00 C ATOM 538 O TYR A 38 16.186 14.195 -3.869 1.00 1.00 O ATOM 539 CB TYR A 38 16.306 17.287 -3.641 1.00 1.00 C ATOM 540 CG TYR A 38 17.211 17.625 -4.813 1.00 1.00 C ATOM 541 CD1 TYR A 38 16.766 18.537 -5.787 1.00 1.00 C ATOM 542 CD2 TYR A 38 18.349 16.835 -5.072 1.00 1.00 C ATOM 543 CE1 TYR A 38 17.447 18.657 -7.009 1.00 1.00 C ATOM 544 CE2 TYR A 38 19.013 16.936 -6.308 1.00 1.00 C ATOM 545 CZ TYR A 38 18.553 17.838 -7.282 1.00 1.00 C ATOM 546 OH TYR A 38 19.174 17.902 -8.493 1.00 1.00 O ATOM 0 H TYR A 38 14.704 15.964 -2.075 1.00 1.00 H new ATOM 0 HA TYR A 38 14.594 16.866 -4.851 1.00 1.00 H new ATOM 0 HB2 TYR A 38 15.899 18.205 -3.218 1.00 1.00 H new ATOM 0 HB3 TYR A 38 16.890 16.806 -2.856 1.00 1.00 H new ATOM 0 HD1 TYR A 38 15.896 19.148 -5.594 1.00 1.00 H new ATOM 0 HD2 TYR A 38 18.712 16.150 -4.320 1.00 1.00 H new ATOM 0 HE1 TYR A 38 17.119 19.381 -7.740 1.00 1.00 H new ATOM 0 HE2 TYR A 38 19.877 16.320 -6.508 1.00 1.00 H new ATOM 0 HH TYR A 38 18.556 18.271 -9.158 1.00 1.00 H new ATOM 556 N VAL A 39 15.684 14.948 -5.939 1.00 1.00 N ATOM 557 CA VAL A 39 16.331 13.962 -6.790 1.00 1.00 C ATOM 558 C VAL A 39 16.512 14.748 -8.089 1.00 1.00 C ATOM 559 O VAL A 39 15.747 15.692 -8.308 1.00 1.00 O ATOM 560 CB VAL A 39 15.455 12.712 -7.018 1.00 1.00 C ATOM 561 CG1 VAL A 39 16.230 11.624 -7.774 1.00 1.00 C ATOM 562 CG2 VAL A 39 14.917 12.107 -5.717 1.00 1.00 C ATOM 0 H VAL A 39 15.148 15.616 -6.494 1.00 1.00 H new ATOM 0 HA VAL A 39 17.254 13.568 -6.365 1.00 1.00 H new ATOM 0 HB VAL A 39 14.608 13.057 -7.610 1.00 1.00 H new ATOM 0 HG11 VAL A 39 15.588 10.755 -7.920 1.00 1.00 H new ATOM 0 HG12 VAL A 39 16.546 12.009 -8.743 1.00 1.00 H new ATOM 0 HG13 VAL A 39 17.107 11.334 -7.196 1.00 1.00 H new ATOM 0 HG21 VAL A 39 14.309 11.232 -5.947 1.00 1.00 H new ATOM 0 HG22 VAL A 39 15.751 11.812 -5.080 1.00 1.00 H new ATOM 0 HG23 VAL A 39 14.307 12.846 -5.197 1.00 1.00 H new ATOM 572 N PHE A 40 17.453 14.393 -8.962 1.00 1.00 N ATOM 573 CA PHE A 40 17.614 15.114 -10.220 1.00 1.00 C ATOM 574 C PHE A 40 16.289 15.153 -11.014 1.00 1.00 C ATOM 575 O PHE A 40 15.412 14.308 -10.809 1.00 1.00 O ATOM 576 CB PHE A 40 18.760 14.494 -11.040 1.00 1.00 C ATOM 577 CG PHE A 40 18.373 13.245 -11.806 1.00 1.00 C ATOM 578 CD1 PHE A 40 18.392 11.987 -11.175 1.00 1.00 C ATOM 579 CD2 PHE A 40 17.914 13.355 -13.134 1.00 1.00 C ATOM 580 CE1 PHE A 40 17.927 10.851 -11.859 1.00 1.00 C ATOM 581 CE2 PHE A 40 17.450 12.218 -13.816 1.00 1.00 C ATOM 582 CZ PHE A 40 17.449 10.968 -13.176 1.00 1.00 C ATOM 0 H PHE A 40 18.106 13.622 -8.824 1.00 1.00 H new ATOM 0 HA PHE A 40 17.879 16.148 -10.001 1.00 1.00 H new ATOM 0 HB2 PHE A 40 19.131 15.238 -11.745 1.00 1.00 H new ATOM 0 HB3 PHE A 40 19.584 14.253 -10.368 1.00 1.00 H new ATOM 0 HD1 PHE A 40 18.764 11.895 -10.165 1.00 1.00 H new ATOM 0 HD2 PHE A 40 17.919 14.315 -13.628 1.00 1.00 H new ATOM 0 HE1 PHE A 40 17.937 9.887 -11.372 1.00 1.00 H new ATOM 0 HE2 PHE A 40 17.094 12.305 -14.832 1.00 1.00 H new ATOM 0 HZ PHE A 40 17.081 10.096 -13.696 1.00 1.00 H new ATOM 592 N PRO A 41 16.070 16.146 -11.888 1.00 1.00 N ATOM 593 CA PRO A 41 16.868 17.351 -12.038 1.00 1.00 C ATOM 594 C PRO A 41 16.534 18.338 -10.910 1.00 1.00 C ATOM 595 O PRO A 41 17.441 18.932 -10.331 1.00 1.00 O ATOM 596 CB PRO A 41 16.494 17.892 -13.419 1.00 1.00 C ATOM 597 CG PRO A 41 15.045 17.447 -13.616 1.00 1.00 C ATOM 598 CD PRO A 41 14.981 16.120 -12.854 1.00 1.00 C ATOM 0 HA PRO A 41 17.941 17.174 -11.969 1.00 1.00 H new ATOM 0 HB2 PRO A 41 16.586 18.977 -13.460 1.00 1.00 H new ATOM 0 HB3 PRO A 41 17.144 17.487 -14.195 1.00 1.00 H new ATOM 0 HG2 PRO A 41 14.341 18.176 -13.215 1.00 1.00 H new ATOM 0 HG3 PRO A 41 14.803 17.318 -14.671 1.00 1.00 H new ATOM 0 HD2 PRO A 41 14.020 16.006 -12.352 1.00 1.00 H new ATOM 0 HD3 PRO A 41 15.087 15.276 -13.535 1.00 1.00 H new ATOM 606 N ALA A 42 15.242 18.502 -10.600 1.00 1.00 N ATOM 607 CA ALA A 42 14.722 19.518 -9.693 1.00 1.00 C ATOM 608 C ALA A 42 13.900 18.902 -8.553 1.00 1.00 C ATOM 609 O ALA A 42 13.570 17.711 -8.573 1.00 1.00 O ATOM 610 CB ALA A 42 13.873 20.501 -10.504 1.00 1.00 C ATOM 0 H ALA A 42 14.510 17.908 -10.990 1.00 1.00 H new ATOM 0 HA ALA A 42 15.558 20.039 -9.227 1.00 1.00 H new ATOM 0 HB1 ALA A 42 13.475 21.270 -9.842 1.00 1.00 H new ATOM 0 HB2 ALA A 42 14.490 20.968 -11.272 1.00 1.00 H new ATOM 0 HB3 ALA A 42 13.049 19.966 -10.976 1.00 1.00 H new ATOM 616 N HIS A 43 13.526 19.752 -7.590 1.00 1.00 N ATOM 617 CA HIS A 43 12.761 19.393 -6.404 1.00 1.00 C ATOM 618 C HIS A 43 11.386 18.896 -6.848 1.00 1.00 C ATOM 619 O HIS A 43 10.731 19.545 -7.664 1.00 1.00 O ATOM 620 CB HIS A 43 12.626 20.636 -5.513 1.00 1.00 C ATOM 621 CG HIS A 43 13.926 21.097 -4.909 1.00 1.00 C ATOM 622 ND1 HIS A 43 14.731 22.070 -5.483 1.00 1.00 N ATOM 623 CD2 HIS A 43 14.570 20.730 -3.752 1.00 1.00 C ATOM 624 CE1 HIS A 43 15.811 22.208 -4.696 1.00 1.00 C ATOM 625 NE2 HIS A 43 15.776 21.413 -3.626 1.00 1.00 N ATOM 0 H HIS A 43 13.760 20.744 -7.622 1.00 1.00 H new ATOM 0 HA HIS A 43 13.259 18.605 -5.839 1.00 1.00 H new ATOM 0 HB2 HIS A 43 12.202 21.449 -6.102 1.00 1.00 H new ATOM 0 HB3 HIS A 43 11.920 20.421 -4.711 1.00 1.00 H new ATOM 0 HD2 HIS A 43 14.193 20.011 -3.039 1.00 1.00 H new ATOM 0 HE1 HIS A 43 16.621 22.890 -4.907 1.00 1.00 H new ATOM 0 HE2 HIS A 43 16.472 21.326 -2.886 1.00 1.00 H new ATOM 633 N LYS A 44 10.966 17.733 -6.341 1.00 1.00 N ATOM 634 CA LYS A 44 9.800 17.012 -6.833 1.00 1.00 C ATOM 635 C LYS A 44 8.886 16.569 -5.689 1.00 1.00 C ATOM 636 O LYS A 44 9.348 16.104 -4.646 1.00 1.00 O ATOM 637 CB LYS A 44 10.259 15.838 -7.705 1.00 1.00 C ATOM 638 CG LYS A 44 11.320 14.967 -7.014 1.00 1.00 C ATOM 639 CD LYS A 44 11.684 13.745 -7.865 1.00 1.00 C ATOM 640 CE LYS A 44 12.254 14.077 -9.255 1.00 1.00 C ATOM 641 NZ LYS A 44 13.329 15.092 -9.237 1.00 1.00 N ATOM 0 H LYS A 44 11.436 17.264 -5.567 1.00 1.00 H new ATOM 0 HA LYS A 44 9.200 17.681 -7.450 1.00 1.00 H new ATOM 0 HB2 LYS A 44 9.397 15.221 -7.959 1.00 1.00 H new ATOM 0 HB3 LYS A 44 10.664 16.222 -8.641 1.00 1.00 H new ATOM 0 HG2 LYS A 44 12.215 15.561 -6.827 1.00 1.00 H new ATOM 0 HG3 LYS A 44 10.947 14.638 -6.044 1.00 1.00 H new ATOM 0 HD2 LYS A 44 12.414 13.145 -7.322 1.00 1.00 H new ATOM 0 HD3 LYS A 44 10.794 13.128 -7.990 1.00 1.00 H new ATOM 0 HE2 LYS A 44 12.639 13.163 -9.706 1.00 1.00 H new ATOM 0 HE3 LYS A 44 11.445 14.431 -9.893 1.00 1.00 H new ATOM 0 HZ1 LYS A 44 13.906 15.002 -10.097 1.00 1.00 H new ATOM 0 HZ2 LYS A 44 12.908 16.042 -9.201 1.00 1.00 H new ATOM 0 HZ3 LYS A 44 13.929 14.947 -8.400 1.00 1.00 H new ATOM 655 N CYS A 45 7.579 16.751 -5.897 1.00 1.00 N ATOM 656 CA CYS A 45 6.549 16.468 -4.913 1.00 1.00 C ATOM 657 C CYS A 45 6.320 14.963 -4.832 1.00 1.00 C ATOM 658 O CYS A 45 6.137 14.336 -5.871 1.00 1.00 O ATOM 659 CB CYS A 45 5.258 17.194 -5.301 1.00 1.00 C ATOM 660 SG CYS A 45 3.893 16.968 -4.135 1.00 1.00 S ATOM 0 H CYS A 45 7.207 17.108 -6.777 1.00 1.00 H new ATOM 0 HA CYS A 45 6.866 16.823 -3.933 1.00 1.00 H new ATOM 0 HB2 CYS A 45 5.468 18.260 -5.393 1.00 1.00 H new ATOM 0 HB3 CYS A 45 4.941 16.846 -6.284 1.00 1.00 H new ATOM 665 N ILE A 46 6.361 14.384 -3.629 1.00 1.00 N ATOM 666 CA ILE A 46 6.014 12.992 -3.373 1.00 1.00 C ATOM 667 C ILE A 46 4.772 13.001 -2.487 1.00 1.00 C ATOM 668 O ILE A 46 4.702 13.790 -1.542 1.00 1.00 O ATOM 669 CB ILE A 46 7.179 12.265 -2.671 1.00 1.00 C ATOM 670 CG1 ILE A 46 8.512 12.372 -3.436 1.00 1.00 C ATOM 671 CG2 ILE A 46 6.817 10.795 -2.404 1.00 1.00 C ATOM 672 CD1 ILE A 46 8.486 11.749 -4.836 1.00 1.00 C ATOM 0 H ILE A 46 6.644 14.887 -2.788 1.00 1.00 H new ATOM 0 HA ILE A 46 5.820 12.461 -4.305 1.00 1.00 H new ATOM 0 HB ILE A 46 7.333 12.773 -1.719 1.00 1.00 H new ATOM 0 HG12 ILE A 46 8.784 13.424 -3.524 1.00 1.00 H new ATOM 0 HG13 ILE A 46 9.294 11.889 -2.850 1.00 1.00 H new ATOM 0 HG21 ILE A 46 7.651 10.299 -1.908 1.00 1.00 H new ATOM 0 HG22 ILE A 46 5.935 10.748 -1.765 1.00 1.00 H new ATOM 0 HG23 ILE A 46 6.607 10.294 -3.349 1.00 1.00 H new ATOM 0 HD11 ILE A 46 9.463 11.868 -5.305 1.00 1.00 H new ATOM 0 HD12 ILE A 46 8.247 10.688 -4.758 1.00 1.00 H new ATOM 0 HD13 ILE A 46 7.729 12.247 -5.442 1.00 1.00 H new ATOM 684 N CYS A 47 3.795 12.136 -2.774 1.00 1.00 N ATOM 685 CA CYS A 47 2.602 12.021 -1.953 1.00 1.00 C ATOM 686 C CYS A 47 2.279 10.563 -1.639 1.00 1.00 C ATOM 687 O CYS A 47 2.501 9.690 -2.475 1.00 1.00 O ATOM 688 CB CYS A 47 1.447 12.756 -2.611 1.00 1.00 C ATOM 689 SG CYS A 47 0.170 13.069 -1.390 1.00 1.00 S ATOM 0 H CYS A 47 3.814 11.505 -3.575 1.00 1.00 H new ATOM 0 HA CYS A 47 2.785 12.498 -0.990 1.00 1.00 H new ATOM 0 HB2 CYS A 47 1.796 13.696 -3.038 1.00 1.00 H new ATOM 0 HB3 CYS A 47 1.044 12.163 -3.432 1.00 1.00 H new ATOM 694 N TYR A 48 1.808 10.299 -0.415 1.00 1.00 N ATOM 695 CA TYR A 48 1.660 8.960 0.137 1.00 1.00 C ATOM 696 C TYR A 48 0.177 8.629 0.323 1.00 1.00 C ATOM 697 O TYR A 48 -0.514 9.245 1.143 1.00 1.00 O ATOM 698 CB TYR A 48 2.401 8.885 1.478 1.00 1.00 C ATOM 699 CG TYR A 48 3.909 9.064 1.394 1.00 1.00 C ATOM 700 CD1 TYR A 48 4.464 10.339 1.170 1.00 1.00 C ATOM 701 CD2 TYR A 48 4.762 7.981 1.675 1.00 1.00 C ATOM 702 CE1 TYR A 48 5.859 10.510 1.132 1.00 1.00 C ATOM 703 CE2 TYR A 48 6.154 8.167 1.705 1.00 1.00 C ATOM 704 CZ TYR A 48 6.704 9.416 1.382 1.00 1.00 C ATOM 705 OH TYR A 48 8.058 9.554 1.306 1.00 1.00 O ATOM 0 H TYR A 48 1.514 11.033 0.230 1.00 1.00 H new ATOM 0 HA TYR A 48 2.088 8.230 -0.550 1.00 1.00 H new ATOM 0 HB2 TYR A 48 1.997 9.649 2.142 1.00 1.00 H new ATOM 0 HB3 TYR A 48 2.191 7.919 1.938 1.00 1.00 H new ATOM 0 HD1 TYR A 48 3.814 11.190 1.027 1.00 1.00 H new ATOM 0 HD2 TYR A 48 4.345 7.004 1.868 1.00 1.00 H new ATOM 0 HE1 TYR A 48 6.280 11.480 0.911 1.00 1.00 H new ATOM 0 HE2 TYR A 48 6.802 7.347 1.977 1.00 1.00 H new ATOM 0 HH TYR A 48 8.486 8.696 1.510 1.00 1.00 H new ATOM 715 N PHE A 49 -0.312 7.645 -0.438 1.00 1.00 N ATOM 716 CA PHE A 49 -1.662 7.113 -0.326 1.00 1.00 C ATOM 717 C PHE A 49 -1.619 5.592 -0.460 1.00 1.00 C ATOM 718 O PHE A 49 -0.694 5.068 -1.084 1.00 1.00 O ATOM 719 CB PHE A 49 -2.604 7.741 -1.368 1.00 1.00 C ATOM 720 CG PHE A 49 -1.997 8.301 -2.642 1.00 1.00 C ATOM 721 CD1 PHE A 49 -1.400 9.574 -2.597 1.00 1.00 C ATOM 722 CD2 PHE A 49 -2.360 7.757 -3.891 1.00 1.00 C ATOM 723 CE1 PHE A 49 -1.307 10.357 -3.754 1.00 1.00 C ATOM 724 CE2 PHE A 49 -2.190 8.513 -5.066 1.00 1.00 C ATOM 725 CZ PHE A 49 -1.703 9.829 -4.988 1.00 1.00 C ATOM 0 H PHE A 49 0.239 7.189 -1.165 1.00 1.00 H new ATOM 0 HA PHE A 49 -2.062 7.372 0.654 1.00 1.00 H new ATOM 0 HB2 PHE A 49 -3.336 6.985 -1.653 1.00 1.00 H new ATOM 0 HB3 PHE A 49 -3.151 8.546 -0.879 1.00 1.00 H new ATOM 0 HD1 PHE A 49 -1.010 9.950 -1.663 1.00 1.00 H new ATOM 0 HD2 PHE A 49 -2.769 6.759 -3.946 1.00 1.00 H new ATOM 0 HE1 PHE A 49 -0.930 11.367 -3.694 1.00 1.00 H new ATOM 0 HE2 PHE A 49 -2.433 8.082 -6.026 1.00 1.00 H new ATOM 0 HZ PHE A 49 -1.634 10.433 -5.881 1.00 1.00 H new ATOM 735 N PRO A 50 -2.597 4.863 0.106 1.00 1.00 N ATOM 736 CA PRO A 50 -2.615 3.406 0.106 1.00 1.00 C ATOM 737 C PRO A 50 -3.127 2.840 -1.222 1.00 1.00 C ATOM 738 O PRO A 50 -4.007 1.981 -1.264 1.00 1.00 O ATOM 739 CB PRO A 50 -3.486 3.031 1.296 1.00 1.00 C ATOM 740 CG PRO A 50 -4.507 4.167 1.347 1.00 1.00 C ATOM 741 CD PRO A 50 -3.684 5.385 0.924 1.00 1.00 C ATOM 0 HA PRO A 50 -1.617 2.978 0.201 1.00 1.00 H new ATOM 0 HB2 PRO A 50 -3.966 2.063 1.155 1.00 1.00 H new ATOM 0 HB3 PRO A 50 -2.906 2.968 2.217 1.00 1.00 H new ATOM 0 HG2 PRO A 50 -5.343 3.990 0.670 1.00 1.00 H new ATOM 0 HG3 PRO A 50 -4.926 4.289 2.346 1.00 1.00 H new ATOM 0 HD2 PRO A 50 -4.293 6.092 0.361 1.00 1.00 H new ATOM 0 HD3 PRO A 50 -3.299 5.918 1.793 1.00 1.00 H new ATOM 749 N CYS A 51 -2.516 3.304 -2.306 1.00 1.00 N ATOM 750 CA CYS A 51 -2.935 3.111 -3.693 1.00 1.00 C ATOM 751 C CYS A 51 -3.156 1.644 -4.078 1.00 1.00 C ATOM 752 O CYS A 51 -2.641 0.740 -3.421 1.00 1.00 O ATOM 753 CB CYS A 51 -1.921 3.778 -4.631 1.00 1.00 C ATOM 754 SG CYS A 51 -0.755 2.658 -5.446 1.00 1.00 S ATOM 755 OXT CYS A 51 -3.942 1.434 -5.169 1.00 0.00 O ATOM 0 H CYS A 51 -1.663 3.859 -2.238 1.00 1.00 H new ATOM 0 HA CYS A 51 -3.911 3.585 -3.798 1.00 1.00 H new ATOM 0 HB2 CYS A 51 -2.468 4.325 -5.399 1.00 1.00 H new ATOM 0 HB3 CYS A 51 -1.353 4.512 -4.060 1.00 1.00 H new