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= 0.455 K(o=1.1,f=-2) USER MOD Set 1.2: A 27 ASN : amide:sc= 0.66 K(o=1.1,f=-1.5) USER MOD Set 2.1: A 18 ASN : amide:sc= 2.47 K(o=5.3,f=-9.4!) USER MOD Set 2.2: A 22 LYS NZ :NH3+ -177:sc= 1.31! (180deg=-0.133) USER MOD Set 2.3: A 35 SER OG : rot 180:sc= 1.49 USER MOD Single : A 8 SER OG : rot 180:sc= 0.208 USER MOD Single : A 10 THR OG1 : rot -168:sc= 0.931 USER MOD Single : A 12 SER OG : rot -30:sc= 1.13 USER MOD Single : A 17 ASN : amide:sc= 0.55 K(o=0.55,f=-7.7!) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -0.435 X(o=-0.43,f=-0.29) USER MOD Single : A 30 LYS NZ :NH3+ -173:sc= 1.64 (180deg=1.12) USER MOD Single : A 33 HIS : no HD1:sc= -0.375 K(o=-0.38,f=-2.3) USER MOD Single : A 37 ASN : amide:sc= -0.606 K(o=-0.61,f=-1.8) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 HIS : no HD1:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 44 LYS NZ :NH3+ 158:sc= 2.18 (180deg=1.44) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 37 N LEU A 3 1.543 2.506 2.628 1.00 1.00 N ATOM 38 CA LEU A 3 1.519 3.564 1.627 1.00 1.00 C ATOM 39 C LEU A 3 2.091 3.108 0.276 1.00 1.00 C ATOM 40 O LEU A 3 2.853 2.143 0.195 1.00 1.00 O ATOM 41 CB LEU A 3 2.282 4.791 2.140 1.00 1.00 C ATOM 42 CG LEU A 3 1.674 5.430 3.404 1.00 1.00 C ATOM 43 CD1 LEU A 3 2.703 6.360 4.058 1.00 1.00 C ATOM 44 CD2 LEU A 3 0.397 6.219 3.092 1.00 1.00 C ATOM 0 HA LEU A 3 0.474 3.827 1.459 1.00 1.00 H new ATOM 0 HB2 LEU A 3 3.312 4.502 2.352 1.00 1.00 H new ATOM 0 HB3 LEU A 3 2.317 5.540 1.349 1.00 1.00 H new ATOM 0 HG LEU A 3 1.408 4.623 4.086 1.00 1.00 H new ATOM 0 HD11 LEU A 3 2.270 6.810 4.951 1.00 1.00 H new ATOM 0 HD12 LEU A 3 3.588 5.787 4.333 1.00 1.00 H new ATOM 0 HD13 LEU A 3 2.983 7.145 3.355 1.00 1.00 H new ATOM 0 HD21 LEU A 3 0.003 6.652 4.012 1.00 1.00 H new ATOM 0 HD22 LEU A 3 0.626 7.016 2.385 1.00 1.00 H new ATOM 0 HD23 LEU A 3 -0.347 5.551 2.658 1.00 1.00 H new ATOM 56 N CYS A 4 1.701 3.806 -0.789 1.00 1.00 N ATOM 57 CA CYS A 4 2.242 3.747 -2.140 1.00 1.00 C ATOM 58 C CYS A 4 2.387 5.200 -2.575 1.00 1.00 C ATOM 59 O CYS A 4 1.578 6.038 -2.168 1.00 1.00 O ATOM 60 CB CYS A 4 1.302 3.046 -3.128 1.00 1.00 C ATOM 61 SG CYS A 4 1.018 1.281 -2.879 1.00 1.00 S ATOM 0 H CYS A 4 0.938 4.480 -0.721 1.00 1.00 H new ATOM 0 HA CYS A 4 3.175 3.184 -2.138 1.00 1.00 H new ATOM 0 HB2 CYS A 4 0.337 3.552 -3.095 1.00 1.00 H new ATOM 0 HB3 CYS A 4 1.701 3.186 -4.133 1.00 1.00 H new ATOM 66 N GLU A 5 3.421 5.497 -3.358 1.00 1.00 N ATOM 67 CA GLU A 5 3.789 6.847 -3.738 1.00 1.00 C ATOM 68 C GLU A 5 3.248 7.204 -5.125 1.00 1.00 C ATOM 69 O GLU A 5 3.161 6.341 -5.995 1.00 1.00 O ATOM 70 CB GLU A 5 5.321 6.978 -3.751 1.00 1.00 C ATOM 71 CG GLU A 5 5.970 6.776 -2.373 1.00 1.00 C ATOM 72 CD GLU A 5 6.010 5.327 -1.885 1.00 1.00 C ATOM 73 OE1 GLU A 5 5.783 4.402 -2.663 1.00 1.00 O ATOM 74 OE2 GLU A 5 6.290 5.156 -0.566 1.00 1.00 O ATOM 0 H GLU A 5 4.037 4.785 -3.752 1.00 1.00 H new ATOM 0 HA GLU A 5 3.354 7.531 -3.009 1.00 1.00 H new ATOM 0 HB2 GLU A 5 5.733 6.248 -4.447 1.00 1.00 H new ATOM 0 HB3 GLU A 5 5.589 7.965 -4.128 1.00 1.00 H new ATOM 0 HG2 GLU A 5 6.989 7.160 -2.408 1.00 1.00 H new ATOM 0 HG3 GLU A 5 5.428 7.375 -1.641 1.00 1.00 H new ATOM 82 N ARG A 6 2.923 8.484 -5.335 1.00 1.00 N ATOM 83 CA ARG A 6 2.635 9.068 -6.638 1.00 1.00 C ATOM 84 C ARG A 6 3.488 10.339 -6.699 1.00 1.00 C ATOM 85 O ARG A 6 3.447 11.114 -5.742 1.00 1.00 O ATOM 86 CB ARG A 6 1.136 9.370 -6.832 1.00 1.00 C ATOM 87 CG ARG A 6 0.798 9.582 -8.313 1.00 1.00 C ATOM 88 CD ARG A 6 -0.705 9.532 -8.633 1.00 1.00 C ATOM 89 NE ARG A 6 -1.322 10.870 -8.687 1.00 1.00 N ATOM 90 CZ ARG A 6 -2.416 11.290 -8.034 1.00 1.00 C ATOM 91 NH1 ARG A 6 -2.981 10.569 -7.064 1.00 1.00 N ATOM 92 NH2 ARG A 6 -2.950 12.469 -8.345 1.00 1.00 N ATOM 0 H ARG A 6 2.852 9.160 -4.574 1.00 1.00 H new ATOM 0 HA ARG A 6 2.876 8.376 -7.445 1.00 1.00 H new ATOM 0 HB2 ARG A 6 0.542 8.546 -6.436 1.00 1.00 H new ATOM 0 HB3 ARG A 6 0.866 10.260 -6.264 1.00 1.00 H new ATOM 0 HG2 ARG A 6 1.193 10.548 -8.629 1.00 1.00 H new ATOM 0 HG3 ARG A 6 1.309 8.821 -8.903 1.00 1.00 H new ATOM 0 HD2 ARG A 6 -0.852 9.030 -9.589 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -1.213 8.933 -7.877 1.00 1.00 H new ATOM 0 HE ARG A 6 -0.865 11.554 -9.290 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -2.581 9.669 -6.799 1.00 1.00 H new ATOM 0 HH12 ARG A 6 -3.813 10.918 -6.588 1.00 1.00 H new ATOM 0 HH21 ARG A 6 -2.527 13.044 -9.074 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -3.782 12.797 -7.854 1.00 1.00 H new ATOM 106 N PRO A 7 4.303 10.534 -7.747 1.00 1.00 N ATOM 107 CA PRO A 7 5.139 11.715 -7.891 1.00 1.00 C ATOM 108 C PRO A 7 4.286 12.843 -8.493 1.00 1.00 C ATOM 109 O PRO A 7 3.083 12.914 -8.242 1.00 1.00 O ATOM 110 CB PRO A 7 6.289 11.229 -8.786 1.00 1.00 C ATOM 111 CG PRO A 7 5.577 10.279 -9.747 1.00 1.00 C ATOM 112 CD PRO A 7 4.554 9.599 -8.835 1.00 1.00 C ATOM 0 HA PRO A 7 5.541 12.131 -6.967 1.00 1.00 H new ATOM 0 HB2 PRO A 7 6.771 12.053 -9.312 1.00 1.00 H new ATOM 0 HB3 PRO A 7 7.064 10.721 -8.212 1.00 1.00 H new ATOM 0 HG2 PRO A 7 5.098 10.814 -10.567 1.00 1.00 H new ATOM 0 HG3 PRO A 7 6.265 9.561 -10.193 1.00 1.00 H new ATOM 0 HD2 PRO A 7 3.635 9.376 -9.377 1.00 1.00 H new ATOM 0 HD3 PRO A 7 4.938 8.652 -8.455 1.00 1.00 H new ATOM 120 N SER A 8 4.877 13.671 -9.359 1.00 1.00 N ATOM 121 CA SER A 8 4.319 14.810 -10.074 1.00 1.00 C ATOM 122 C SER A 8 2.947 14.633 -10.746 1.00 1.00 C ATOM 123 O SER A 8 2.444 15.590 -11.329 1.00 1.00 O ATOM 124 CB SER A 8 5.362 15.268 -11.098 1.00 1.00 C ATOM 125 OG SER A 8 6.668 15.033 -10.590 1.00 1.00 O ATOM 0 H SER A 8 5.860 13.542 -9.597 1.00 1.00 H new ATOM 0 HA SER A 8 4.105 15.556 -9.308 1.00 1.00 H new ATOM 0 HB2 SER A 8 5.224 14.731 -12.036 1.00 1.00 H new ATOM 0 HB3 SER A 8 5.231 16.328 -11.315 1.00 1.00 H new ATOM 0 HG SER A 8 7.333 15.325 -11.248 1.00 1.00 H new ATOM 131 N GLY A 9 2.322 13.452 -10.728 1.00 1.00 N ATOM 132 CA GLY A 9 1.000 13.214 -11.300 1.00 1.00 C ATOM 133 C GLY A 9 -0.134 13.859 -10.497 1.00 1.00 C ATOM 134 O GLY A 9 -1.159 13.219 -10.261 1.00 1.00 O ATOM 0 H GLY A 9 2.732 12.619 -10.306 1.00 1.00 H new ATOM 0 HA2 GLY A 9 0.978 13.599 -12.319 1.00 1.00 H new ATOM 0 HA3 GLY A 9 0.827 12.140 -11.361 1.00 1.00 H new ATOM 138 N THR A 10 0.079 15.085 -10.017 1.00 1.00 N ATOM 139 CA THR A 10 -0.899 15.989 -9.435 1.00 1.00 C ATOM 140 C THR A 10 -0.305 17.388 -9.611 1.00 1.00 C ATOM 141 O THR A 10 -0.805 18.212 -10.371 1.00 1.00 O ATOM 142 CB THR A 10 -1.218 15.676 -7.958 1.00 1.00 C ATOM 143 OG1 THR A 10 -0.973 14.320 -7.632 1.00 1.00 O ATOM 144 CG2 THR A 10 -2.686 16.010 -7.694 1.00 1.00 C ATOM 0 H THR A 10 1.012 15.498 -10.029 1.00 1.00 H new ATOM 0 HA THR A 10 -1.863 15.888 -9.933 1.00 1.00 H new ATOM 0 HB THR A 10 -0.562 16.282 -7.332 1.00 1.00 H new ATOM 0 HG1 THR A 10 -1.361 14.119 -6.755 1.00 1.00 H new ATOM 0 HG21 THR A 10 -2.927 15.794 -6.653 1.00 1.00 H new ATOM 0 HG22 THR A 10 -2.860 17.067 -7.895 1.00 1.00 H new ATOM 0 HG23 THR A 10 -3.319 15.408 -8.346 1.00 1.00 H new ATOM 152 N TRP A 11 0.831 17.612 -8.944 1.00 1.00 N ATOM 153 CA TRP A 11 1.646 18.800 -9.112 1.00 1.00 C ATOM 154 C TRP A 11 2.562 18.559 -10.310 1.00 1.00 C ATOM 155 O TRP A 11 3.734 18.215 -10.158 1.00 1.00 O ATOM 156 CB TRP A 11 2.420 19.065 -7.814 1.00 1.00 C ATOM 157 CG TRP A 11 3.043 20.421 -7.676 1.00 1.00 C ATOM 158 CD1 TRP A 11 3.853 21.027 -8.574 1.00 1.00 C ATOM 159 CD2 TRP A 11 2.939 21.349 -6.557 1.00 1.00 C ATOM 160 NE1 TRP A 11 4.237 22.263 -8.104 1.00 1.00 N ATOM 161 CE2 TRP A 11 3.693 22.518 -6.865 1.00 1.00 C ATOM 162 CE3 TRP A 11 2.298 21.312 -5.299 1.00 1.00 C ATOM 163 CZ2 TRP A 11 3.802 23.595 -5.977 1.00 1.00 C ATOM 164 CZ3 TRP A 11 2.373 22.401 -4.416 1.00 1.00 C ATOM 165 CH2 TRP A 11 3.150 23.521 -4.738 1.00 1.00 C ATOM 0 H TRP A 11 1.210 16.955 -8.261 1.00 1.00 H new ATOM 0 HA TRP A 11 1.046 19.689 -9.308 1.00 1.00 H new ATOM 0 HB2 TRP A 11 1.742 18.913 -6.974 1.00 1.00 H new ATOM 0 HB3 TRP A 11 3.207 18.316 -7.727 1.00 1.00 H new ATOM 0 HD1 TRP A 11 4.154 20.604 -9.521 1.00 1.00 H new ATOM 0 HE1 TRP A 11 4.846 22.907 -8.609 1.00 1.00 H new ATOM 0 HE3 TRP A 11 1.741 20.432 -5.012 1.00 1.00 H new ATOM 0 HZ2 TRP A 11 4.379 24.469 -6.242 1.00 1.00 H new ATOM 0 HZ3 TRP A 11 1.829 22.375 -3.484 1.00 1.00 H new ATOM 0 HH2 TRP A 11 3.247 24.330 -4.030 1.00 1.00 H new ATOM 176 N SER A 12 2.038 18.748 -11.519 1.00 1.00 N ATOM 177 CA SER A 12 2.765 18.395 -12.727 1.00 1.00 C ATOM 178 C SER A 12 3.629 19.575 -13.160 1.00 1.00 C ATOM 179 O SER A 12 3.413 20.184 -14.205 1.00 1.00 O ATOM 180 CB SER A 12 1.763 17.954 -13.797 1.00 1.00 C ATOM 181 OG SER A 12 0.936 16.945 -13.244 1.00 1.00 O ATOM 0 H SER A 12 1.112 19.144 -11.684 1.00 1.00 H new ATOM 0 HA SER A 12 3.441 17.558 -12.553 1.00 1.00 H new ATOM 0 HB2 SER A 12 1.161 18.801 -14.125 1.00 1.00 H new ATOM 0 HB3 SER A 12 2.287 17.576 -14.675 1.00 1.00 H new ATOM 0 HG SER A 12 1.437 16.446 -12.565 1.00 1.00 H new ATOM 187 N GLY A 13 4.626 19.872 -12.326 1.00 1.00 N ATOM 188 CA GLY A 13 5.606 20.925 -12.515 1.00 1.00 C ATOM 189 C GLY A 13 6.627 20.819 -11.385 1.00 1.00 C ATOM 190 O GLY A 13 6.577 19.871 -10.600 1.00 1.00 O ATOM 0 H GLY A 13 4.773 19.355 -11.459 1.00 1.00 H new ATOM 0 HA2 GLY A 13 6.096 20.822 -13.483 1.00 1.00 H new ATOM 0 HA3 GLY A 13 5.124 21.902 -12.504 1.00 1.00 H new ATOM 194 N VAL A 14 7.544 21.784 -11.284 1.00 1.00 N ATOM 195 CA VAL A 14 8.486 21.833 -10.173 1.00 1.00 C ATOM 196 C VAL A 14 7.686 22.051 -8.883 1.00 1.00 C ATOM 197 O VAL A 14 6.774 22.876 -8.857 1.00 1.00 O ATOM 198 CB VAL A 14 9.536 22.935 -10.400 1.00 1.00 C ATOM 199 CG1 VAL A 14 10.623 22.884 -9.317 1.00 1.00 C ATOM 200 CG2 VAL A 14 10.211 22.788 -11.773 1.00 1.00 C ATOM 0 H VAL A 14 7.651 22.540 -11.960 1.00 1.00 H new ATOM 0 HA VAL A 14 9.038 20.896 -10.095 1.00 1.00 H new ATOM 0 HB VAL A 14 9.011 23.889 -10.354 1.00 1.00 H new ATOM 0 HG11 VAL A 14 11.354 23.672 -9.498 1.00 1.00 H new ATOM 0 HG12 VAL A 14 10.168 23.029 -8.337 1.00 1.00 H new ATOM 0 HG13 VAL A 14 11.120 21.914 -9.346 1.00 1.00 H new ATOM 0 HG21 VAL A 14 10.947 23.581 -11.903 1.00 1.00 H new ATOM 0 HG22 VAL A 14 10.707 21.819 -11.833 1.00 1.00 H new ATOM 0 HG23 VAL A 14 9.458 22.859 -12.558 1.00 1.00 H new ATOM 210 N CYS A 15 8.017 21.315 -7.820 1.00 1.00 N ATOM 211 CA CYS A 15 7.200 21.265 -6.609 1.00 1.00 C ATOM 212 C CYS A 15 7.303 22.532 -5.763 1.00 1.00 C ATOM 213 O CYS A 15 6.466 22.756 -4.894 1.00 1.00 O ATOM 214 CB CYS A 15 7.610 20.082 -5.740 1.00 1.00 C ATOM 215 SG CYS A 15 8.977 20.446 -4.621 1.00 1.00 S ATOM 0 H CYS A 15 8.857 20.739 -7.776 1.00 1.00 H new ATOM 0 HA CYS A 15 6.169 21.164 -6.949 1.00 1.00 H new ATOM 0 HB2 CYS A 15 6.750 19.756 -5.155 1.00 1.00 H new ATOM 0 HB3 CYS A 15 7.891 19.249 -6.384 1.00 1.00 H new ATOM 220 N GLY A 16 8.370 23.312 -5.936 1.00 1.00 N ATOM 221 CA GLY A 16 8.595 24.532 -5.178 1.00 1.00 C ATOM 222 C GLY A 16 9.061 24.272 -3.742 1.00 1.00 C ATOM 223 O GLY A 16 10.052 24.859 -3.313 1.00 1.00 O ATOM 0 H GLY A 16 9.106 23.109 -6.613 1.00 1.00 H new ATOM 0 HA2 GLY A 16 9.341 25.139 -5.691 1.00 1.00 H new ATOM 0 HA3 GLY A 16 7.673 25.113 -5.155 1.00 1.00 H new ATOM 227 N ASN A 17 8.358 23.426 -2.981 1.00 1.00 N ATOM 228 CA ASN A 17 8.582 23.287 -1.547 1.00 1.00 C ATOM 229 C ASN A 17 7.854 22.070 -0.965 1.00 1.00 C ATOM 230 O ASN A 17 6.712 21.788 -1.328 1.00 1.00 O ATOM 231 CB ASN A 17 8.098 24.564 -0.845 1.00 1.00 C ATOM 232 CG ASN A 17 8.102 24.398 0.667 1.00 1.00 C ATOM 233 OD1 ASN A 17 7.070 24.101 1.260 1.00 1.00 O ATOM 234 ND2 ASN A 17 9.262 24.540 1.301 1.00 1.00 N ATOM 0 H ASN A 17 7.621 22.822 -3.345 1.00 1.00 H new ATOM 0 HA ASN A 17 9.649 23.137 -1.381 1.00 1.00 H new ATOM 0 HB2 ASN A 17 8.740 25.400 -1.123 1.00 1.00 H new ATOM 0 HB3 ASN A 17 7.091 24.809 -1.184 1.00 1.00 H new ATOM 0 HD21 ASN A 17 9.312 24.401 2.310 1.00 1.00 H new ATOM 0 HD22 ASN A 17 10.102 24.788 0.778 1.00 1.00 H new ATOM 241 N ASN A 18 8.512 21.387 -0.016 1.00 1.00 N ATOM 242 CA ASN A 18 7.993 20.257 0.739 1.00 1.00 C ATOM 243 C ASN A 18 6.581 20.484 1.255 1.00 1.00 C ATOM 244 O ASN A 18 5.668 19.722 0.950 1.00 1.00 O ATOM 245 CB ASN A 18 8.907 19.975 1.931 1.00 1.00 C ATOM 246 CG ASN A 18 8.430 18.710 2.629 1.00 1.00 C ATOM 247 OD1 ASN A 18 7.632 18.764 3.564 1.00 1.00 O ATOM 248 ND2 ASN A 18 8.850 17.555 2.135 1.00 1.00 N ATOM 0 H ASN A 18 9.467 21.627 0.252 1.00 1.00 H new ATOM 0 HA ASN A 18 7.963 19.410 0.053 1.00 1.00 H new ATOM 0 HB2 ASN A 18 9.937 19.855 1.596 1.00 1.00 H new ATOM 0 HB3 ASN A 18 8.893 20.816 2.624 1.00 1.00 H new ATOM 0 HD21 ASN A 18 8.511 16.678 2.530 1.00 1.00 H new ATOM 0 HD22 ASN A 18 9.512 17.543 1.359 1.00 1.00 H new ATOM 255 N ASN A 19 6.449 21.497 2.104 1.00 1.00 N ATOM 256 CA ASN A 19 5.219 21.808 2.816 1.00 1.00 C ATOM 257 C ASN A 19 4.109 22.233 1.856 1.00 1.00 C ATOM 258 O ASN A 19 2.959 21.840 2.033 1.00 1.00 O ATOM 259 CB ASN A 19 5.450 22.874 3.889 1.00 1.00 C ATOM 260 CG ASN A 19 4.168 23.077 4.691 1.00 1.00 C ATOM 261 OD1 ASN A 19 3.745 22.183 5.416 1.00 1.00 O ATOM 262 ND2 ASN A 19 3.531 24.236 4.560 1.00 1.00 N ATOM 0 H ASN A 19 7.212 22.138 2.320 1.00 1.00 H new ATOM 0 HA ASN A 19 4.895 20.895 3.316 1.00 1.00 H new ATOM 0 HB2 ASN A 19 6.261 22.569 4.551 1.00 1.00 H new ATOM 0 HB3 ASN A 19 5.753 23.812 3.425 1.00 1.00 H new ATOM 0 HD21 ASN A 19 2.664 24.402 5.071 1.00 1.00 H new ATOM 0 HD22 ASN A 19 3.909 24.960 3.949 1.00 1.00 H new ATOM 269 N ALA A 20 4.439 23.025 0.831 1.00 1.00 N ATOM 270 CA ALA A 20 3.457 23.377 -0.187 1.00 1.00 C ATOM 271 C ALA A 20 2.923 22.110 -0.850 1.00 1.00 C ATOM 272 O ALA A 20 1.714 21.880 -0.858 1.00 1.00 O ATOM 273 CB ALA A 20 4.041 24.328 -1.232 1.00 1.00 C ATOM 0 H ALA A 20 5.366 23.427 0.689 1.00 1.00 H new ATOM 0 HA ALA A 20 2.635 23.900 0.301 1.00 1.00 H new ATOM 0 HB1 ALA A 20 3.278 24.567 -1.973 1.00 1.00 H new ATOM 0 HB2 ALA A 20 4.373 25.245 -0.745 1.00 1.00 H new ATOM 0 HB3 ALA A 20 4.889 23.851 -1.724 1.00 1.00 H new ATOM 279 N CYS A 21 3.832 21.280 -1.378 1.00 1.00 N ATOM 280 CA CYS A 21 3.481 20.000 -1.985 1.00 1.00 C ATOM 281 C CYS A 21 2.612 19.174 -1.038 1.00 1.00 C ATOM 282 O CYS A 21 1.553 18.688 -1.427 1.00 1.00 O ATOM 283 CB CYS A 21 4.748 19.223 -2.358 1.00 1.00 C ATOM 284 SG CYS A 21 4.576 17.418 -2.433 1.00 1.00 S ATOM 0 H CYS A 21 4.832 21.482 -1.394 1.00 1.00 H new ATOM 0 HA CYS A 21 2.910 20.195 -2.893 1.00 1.00 H new ATOM 0 HB2 CYS A 21 5.095 19.576 -3.329 1.00 1.00 H new ATOM 0 HB3 CYS A 21 5.526 19.465 -1.634 1.00 1.00 H new ATOM 289 N LYS A 22 3.066 19.038 0.210 1.00 1.00 N ATOM 290 CA LYS A 22 2.387 18.313 1.269 1.00 1.00 C ATOM 291 C LYS A 22 0.944 18.775 1.397 1.00 1.00 C ATOM 292 O LYS A 22 0.024 17.993 1.158 1.00 1.00 O ATOM 293 CB LYS A 22 3.177 18.515 2.573 1.00 1.00 C ATOM 294 CG LYS A 22 2.559 17.893 3.835 1.00 1.00 C ATOM 295 CD LYS A 22 3.433 18.111 5.090 1.00 1.00 C ATOM 296 CE LYS A 22 4.582 17.106 5.303 1.00 1.00 C ATOM 297 NZ LYS A 22 5.592 17.132 4.226 1.00 1.00 N ATOM 0 H LYS A 22 3.949 19.447 0.515 1.00 1.00 H new ATOM 0 HA LYS A 22 2.350 17.248 1.038 1.00 1.00 H new ATOM 0 HB2 LYS A 22 4.176 18.099 2.438 1.00 1.00 H new ATOM 0 HB3 LYS A 22 3.297 19.585 2.740 1.00 1.00 H new ATOM 0 HG2 LYS A 22 1.573 18.325 4.004 1.00 1.00 H new ATOM 0 HG3 LYS A 22 2.416 16.824 3.677 1.00 1.00 H new ATOM 0 HD2 LYS A 22 3.859 19.113 5.041 1.00 1.00 H new ATOM 0 HD3 LYS A 22 2.786 18.083 5.967 1.00 1.00 H new ATOM 0 HE2 LYS A 22 5.070 17.320 6.254 1.00 1.00 H new ATOM 0 HE3 LYS A 22 4.167 16.101 5.377 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 6.308 16.399 4.404 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 5.130 16.950 3.312 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 6.050 18.065 4.202 1.00 1.00 H new ATOM 311 N ASN A 23 0.764 20.040 1.789 1.00 1.00 N ATOM 312 CA ASN A 23 -0.552 20.625 1.973 1.00 1.00 C ATOM 313 C ASN A 23 -1.366 20.382 0.715 1.00 1.00 C ATOM 314 O ASN A 23 -2.367 19.678 0.766 1.00 1.00 O ATOM 315 CB ASN A 23 -0.437 22.127 2.278 1.00 1.00 C ATOM 316 CG ASN A 23 -1.767 22.885 2.166 1.00 1.00 C ATOM 317 OD1 ASN A 23 -2.855 22.336 2.329 1.00 1.00 O ATOM 318 ND2 ASN A 23 -1.694 24.180 1.873 1.00 1.00 N ATOM 0 H ASN A 23 1.532 20.681 1.986 1.00 1.00 H new ATOM 0 HA ASN A 23 -1.052 20.160 2.823 1.00 1.00 H new ATOM 0 HB2 ASN A 23 -0.041 22.254 3.285 1.00 1.00 H new ATOM 0 HB3 ASN A 23 0.284 22.573 1.593 1.00 1.00 H new ATOM 0 HD21 ASN A 23 -2.547 24.731 1.781 1.00 1.00 H new ATOM 0 HD22 ASN A 23 -0.785 24.622 1.740 1.00 1.00 H new ATOM 325 N GLN A 24 -0.918 20.925 -0.416 1.00 1.00 N ATOM 326 CA GLN A 24 -1.683 20.874 -1.647 1.00 1.00 C ATOM 327 C GLN A 24 -2.123 19.446 -1.951 1.00 1.00 C ATOM 328 O GLN A 24 -3.308 19.217 -2.178 1.00 1.00 O ATOM 329 CB GLN A 24 -0.878 21.520 -2.781 1.00 1.00 C ATOM 330 CG GLN A 24 -1.722 21.776 -4.038 1.00 1.00 C ATOM 331 CD GLN A 24 -1.556 20.696 -5.101 1.00 1.00 C ATOM 332 OE1 GLN A 24 -2.289 19.714 -5.137 1.00 1.00 O ATOM 333 NE2 GLN A 24 -0.588 20.887 -5.989 1.00 1.00 N ATOM 0 H GLN A 24 -0.023 21.407 -0.498 1.00 1.00 H new ATOM 0 HA GLN A 24 -2.601 21.451 -1.539 1.00 1.00 H new ATOM 0 HB2 GLN A 24 -0.459 22.464 -2.431 1.00 1.00 H new ATOM 0 HB3 GLN A 24 -0.038 20.874 -3.038 1.00 1.00 H new ATOM 0 HG2 GLN A 24 -2.773 21.841 -3.756 1.00 1.00 H new ATOM 0 HG3 GLN A 24 -1.446 22.741 -4.463 1.00 1.00 H new ATOM 0 HE21 GLN A 24 0.003 21.716 -5.929 1.00 1.00 H new ATOM 0 HE22 GLN A 24 -0.435 20.205 -6.732 1.00 1.00 H new ATOM 342 N CYS A 25 -1.207 18.479 -1.882 1.00 1.00 N ATOM 343 CA CYS A 25 -1.572 17.097 -2.126 1.00 1.00 C ATOM 344 C CYS A 25 -2.695 16.633 -1.201 1.00 1.00 C ATOM 345 O CYS A 25 -3.767 16.265 -1.679 1.00 1.00 O ATOM 346 CB CYS A 25 -0.391 16.145 -1.976 1.00 1.00 C ATOM 347 SG CYS A 25 -0.944 14.517 -2.516 1.00 1.00 S ATOM 0 H CYS A 25 -0.223 18.631 -1.662 1.00 1.00 H new ATOM 0 HA CYS A 25 -1.917 17.068 -3.160 1.00 1.00 H new ATOM 0 HB2 CYS A 25 0.454 16.483 -2.576 1.00 1.00 H new ATOM 0 HB3 CYS A 25 -0.053 16.112 -0.940 1.00 1.00 H new ATOM 352 N ILE A 26 -2.449 16.635 0.117 1.00 1.00 N ATOM 353 CA ILE A 26 -3.376 16.022 1.069 1.00 1.00 C ATOM 354 C ILE A 26 -4.646 16.862 1.233 1.00 1.00 C ATOM 355 O ILE A 26 -5.655 16.391 1.764 1.00 1.00 O ATOM 356 CB ILE A 26 -2.684 15.729 2.415 1.00 1.00 C ATOM 357 CG1 ILE A 26 -2.484 16.996 3.263 1.00 1.00 C ATOM 358 CG2 ILE A 26 -1.364 14.985 2.175 1.00 1.00 C ATOM 359 CD1 ILE A 26 -1.667 16.749 4.534 1.00 1.00 C ATOM 0 H ILE A 26 -1.621 17.052 0.542 1.00 1.00 H new ATOM 0 HA ILE A 26 -3.689 15.061 0.661 1.00 1.00 H new ATOM 0 HB ILE A 26 -3.343 15.085 2.997 1.00 1.00 H new ATOM 0 HG12 ILE A 26 -1.985 17.754 2.660 1.00 1.00 H new ATOM 0 HG13 ILE A 26 -3.459 17.399 3.538 1.00 1.00 H new ATOM 0 HG21 ILE A 26 -0.882 14.782 3.131 1.00 1.00 H new ATOM 0 HG22 ILE A 26 -1.565 14.044 1.663 1.00 1.00 H new ATOM 0 HG23 ILE A 26 -0.706 15.600 1.560 1.00 1.00 H new ATOM 0 HD11 ILE A 26 -1.563 17.683 5.087 1.00 1.00 H new ATOM 0 HD12 ILE A 26 -2.176 16.014 5.157 1.00 1.00 H new ATOM 0 HD13 ILE A 26 -0.679 16.375 4.265 1.00 1.00 H new ATOM 371 N ASN A 27 -4.609 18.115 0.778 1.00 1.00 N ATOM 372 CA ASN A 27 -5.748 19.009 0.770 1.00 1.00 C ATOM 373 C ASN A 27 -6.617 18.665 -0.434 1.00 1.00 C ATOM 374 O ASN A 27 -7.765 18.240 -0.277 1.00 1.00 O ATOM 375 CB ASN A 27 -5.202 20.438 0.722 1.00 1.00 C ATOM 376 CG ASN A 27 -6.214 21.519 1.055 1.00 1.00 C ATOM 377 OD1 ASN A 27 -7.391 21.412 0.732 1.00 1.00 O ATOM 378 ND2 ASN A 27 -5.742 22.572 1.717 1.00 1.00 N ATOM 0 H ASN A 27 -3.762 18.538 0.398 1.00 1.00 H new ATOM 0 HA ASN A 27 -6.372 18.910 1.658 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -4.366 20.516 1.418 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -4.805 20.627 -0.275 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -6.369 23.334 1.977 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -4.754 22.617 1.965 1.00 1.00 H new ATOM 385 N LEU A 28 -6.033 18.796 -1.628 1.00 1.00 N ATOM 386 CA LEU A 28 -6.723 18.710 -2.903 1.00 1.00 C ATOM 387 C LEU A 28 -7.178 17.276 -3.163 1.00 1.00 C ATOM 388 O LEU A 28 -8.365 17.039 -3.379 1.00 1.00 O ATOM 389 CB LEU A 28 -5.802 19.242 -4.015 1.00 1.00 C ATOM 390 CG LEU A 28 -6.571 19.965 -5.124 1.00 1.00 C ATOM 391 CD1 LEU A 28 -6.946 21.375 -4.642 1.00 1.00 C ATOM 392 CD2 LEU A 28 -5.682 20.064 -6.370 1.00 1.00 C ATOM 0 H LEU A 28 -5.033 18.971 -1.729 1.00 1.00 H new ATOM 0 HA LEU A 28 -7.621 19.328 -2.886 1.00 1.00 H new ATOM 0 HB2 LEU A 28 -5.072 19.925 -3.581 1.00 1.00 H new ATOM 0 HB3 LEU A 28 -5.244 18.411 -4.447 1.00 1.00 H new ATOM 0 HG LEU A 28 -7.478 19.413 -5.368 1.00 1.00 H new ATOM 0 HD11 LEU A 28 -7.494 21.894 -5.428 1.00 1.00 H new ATOM 0 HD12 LEU A 28 -7.571 21.301 -3.752 1.00 1.00 H new ATOM 0 HD13 LEU A 28 -6.039 21.931 -4.403 1.00 1.00 H new ATOM 0 HD21 LEU A 28 -6.224 20.578 -7.164 1.00 1.00 H new ATOM 0 HD22 LEU A 28 -4.777 20.622 -6.128 1.00 1.00 H new ATOM 0 HD23 LEU A 28 -5.412 19.062 -6.705 1.00 1.00 H new ATOM 404 N GLU A 29 -6.246 16.316 -3.129 1.00 1.00 N ATOM 405 CA GLU A 29 -6.595 14.902 -3.126 1.00 1.00 C ATOM 406 C GLU A 29 -6.518 14.447 -1.672 1.00 1.00 C ATOM 407 O GLU A 29 -6.267 15.257 -0.785 1.00 1.00 O ATOM 408 CB GLU A 29 -5.755 14.098 -4.133 1.00 1.00 C ATOM 409 CG GLU A 29 -4.234 14.220 -3.983 1.00 1.00 C ATOM 410 CD GLU A 29 -3.491 13.569 -5.145 1.00 1.00 C ATOM 411 OE1 GLU A 29 -4.087 12.821 -5.926 1.00 1.00 O ATOM 412 OE2 GLU A 29 -2.172 13.874 -5.241 1.00 1.00 O ATOM 0 H GLU A 29 -5.243 16.500 -3.103 1.00 1.00 H new ATOM 0 HA GLU A 29 -7.608 14.720 -3.485 1.00 1.00 H new ATOM 0 HB2 GLU A 29 -6.026 13.046 -4.045 1.00 1.00 H new ATOM 0 HB3 GLU A 29 -6.028 14.415 -5.140 1.00 1.00 H new ATOM 0 HG2 GLU A 29 -3.959 15.273 -3.921 1.00 1.00 H new ATOM 0 HG3 GLU A 29 -3.923 13.754 -3.048 1.00 1.00 H new ATOM 420 N LYS A 30 -6.840 13.188 -1.378 1.00 1.00 N ATOM 421 CA LYS A 30 -7.022 12.703 -0.008 1.00 1.00 C ATOM 422 C LYS A 30 -5.871 11.806 0.459 1.00 1.00 C ATOM 423 O LYS A 30 -6.019 11.066 1.431 1.00 1.00 O ATOM 424 CB LYS A 30 -8.440 12.149 0.176 1.00 1.00 C ATOM 425 CG LYS A 30 -9.521 13.220 -0.108 1.00 1.00 C ATOM 426 CD LYS A 30 -9.973 14.089 1.087 1.00 1.00 C ATOM 427 CE LYS A 30 -8.920 14.933 1.834 1.00 1.00 C ATOM 428 NZ LYS A 30 -8.193 15.906 0.987 1.00 1.00 N ATOM 0 H LYS A 30 -6.983 12.470 -2.088 1.00 1.00 H new ATOM 0 HA LYS A 30 -6.955 13.540 0.687 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -8.587 11.299 -0.491 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -8.555 11.778 1.195 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -9.145 13.883 -0.887 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -10.399 12.717 -0.513 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -10.745 14.769 0.727 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -10.444 13.429 1.815 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -9.414 15.473 2.642 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -8.196 14.261 2.295 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -7.428 16.343 1.539 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -7.789 15.416 0.164 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -8.851 16.643 0.662 1.00 1.00 H new ATOM 442 N ALA A 31 -4.760 11.818 -0.286 1.00 1.00 N ATOM 443 CA ALA A 31 -3.495 11.216 0.119 1.00 1.00 C ATOM 444 C ALA A 31 -3.192 11.510 1.593 1.00 1.00 C ATOM 445 O ALA A 31 -3.592 12.551 2.112 1.00 1.00 O ATOM 446 CB ALA A 31 -2.383 11.829 -0.725 1.00 1.00 C ATOM 0 H ALA A 31 -4.720 12.257 -1.206 1.00 1.00 H new ATOM 0 HA ALA A 31 -3.559 10.137 -0.020 1.00 1.00 H new ATOM 0 HB1 ALA A 31 -1.426 11.393 -0.439 1.00 1.00 H new ATOM 0 HB2 ALA A 31 -2.573 11.627 -1.779 1.00 1.00 H new ATOM 0 HB3 ALA A 31 -2.354 12.906 -0.562 1.00 1.00 H new ATOM 452 N ARG A 32 -2.471 10.612 2.266 1.00 1.00 N ATOM 453 CA ARG A 32 -2.248 10.735 3.700 1.00 1.00 C ATOM 454 C ARG A 32 -1.036 11.602 3.996 1.00 1.00 C ATOM 455 O ARG A 32 -1.113 12.486 4.846 1.00 1.00 O ATOM 456 CB ARG A 32 -2.096 9.355 4.350 1.00 1.00 C ATOM 457 CG ARG A 32 -3.470 8.704 4.515 1.00 1.00 C ATOM 458 CD ARG A 32 -3.360 7.321 5.166 1.00 1.00 C ATOM 459 NE ARG A 32 -4.689 6.702 5.285 1.00 1.00 N ATOM 460 CZ ARG A 32 -4.917 5.446 5.700 1.00 1.00 C ATOM 461 NH1 ARG A 32 -3.905 4.682 6.115 1.00 1.00 N ATOM 462 NH2 ARG A 32 -6.152 4.937 5.689 1.00 1.00 N ATOM 0 H ARG A 32 -2.034 9.795 1.839 1.00 1.00 H new ATOM 0 HA ARG A 32 -3.123 11.222 4.130 1.00 1.00 H new ATOM 0 HB2 ARG A 32 -1.455 8.722 3.736 1.00 1.00 H new ATOM 0 HB3 ARG A 32 -1.611 9.452 5.321 1.00 1.00 H new ATOM 0 HG2 ARG A 32 -4.107 9.345 5.125 1.00 1.00 H new ATOM 0 HG3 ARG A 32 -3.950 8.612 3.541 1.00 1.00 H new ATOM 0 HD2 ARG A 32 -2.707 6.683 4.571 1.00 1.00 H new ATOM 0 HD3 ARG A 32 -2.905 7.412 6.152 1.00 1.00 H new ATOM 0 HE ARG A 32 -5.498 7.270 5.033 1.00 1.00 H new ATOM 0 HH11 ARG A 32 -2.954 5.052 6.118 1.00 1.00 H new ATOM 0 HH12 ARG A 32 -4.082 3.728 6.430 1.00 1.00 H new ATOM 0 HH21 ARG A 32 -6.934 5.504 5.363 1.00 1.00 H new ATOM 0 HH22 ARG A 32 -6.313 3.981 6.007 1.00 1.00 H new ATOM 476 N HIS A 33 0.125 11.268 3.430 1.00 1.00 N ATOM 477 CA HIS A 33 1.288 12.144 3.511 1.00 1.00 C ATOM 478 C HIS A 33 1.553 12.763 2.151 1.00 1.00 C ATOM 479 O HIS A 33 1.155 12.210 1.128 1.00 1.00 O ATOM 480 CB HIS A 33 2.515 11.419 4.071 1.00 1.00 C ATOM 481 CG HIS A 33 2.263 10.692 5.365 1.00 1.00 C ATOM 482 ND1 HIS A 33 1.123 10.876 6.135 1.00 1.00 N ATOM 483 CD2 HIS A 33 2.999 9.741 6.027 1.00 1.00 C ATOM 484 CE1 HIS A 33 1.162 9.971 7.125 1.00 1.00 C ATOM 485 NE2 HIS A 33 2.289 9.255 7.123 1.00 1.00 N ATOM 0 H HIS A 33 0.282 10.402 2.914 1.00 1.00 H new ATOM 0 HA HIS A 33 1.073 12.946 4.217 1.00 1.00 H new ATOM 0 HB2 HIS A 33 2.871 10.705 3.329 1.00 1.00 H new ATOM 0 HB3 HIS A 33 3.314 12.145 4.224 1.00 1.00 H new ATOM 0 HD2 HIS A 33 3.988 9.416 5.739 1.00 1.00 H new ATOM 0 HE1 HIS A 33 0.368 9.836 7.845 1.00 1.00 H new ATOM 0 HE2 HIS A 33 2.567 8.521 7.774 1.00 1.00 H new ATOM 493 N GLY A 34 2.288 13.869 2.147 1.00 1.00 N ATOM 494 CA GLY A 34 2.842 14.476 0.958 1.00 1.00 C ATOM 495 C GLY A 34 4.119 15.157 1.408 1.00 1.00 C ATOM 496 O GLY A 34 4.180 15.611 2.550 1.00 1.00 O ATOM 0 H GLY A 34 2.518 14.378 3.001 1.00 1.00 H new ATOM 0 HA2 GLY A 34 3.046 13.726 0.193 1.00 1.00 H new ATOM 0 HA3 GLY A 34 2.146 15.194 0.524 1.00 1.00 H new ATOM 500 N SER A 35 5.172 15.144 0.598 1.00 1.00 N ATOM 501 CA SER A 35 6.480 15.608 1.027 1.00 1.00 C ATOM 502 C SER A 35 7.386 15.651 -0.202 1.00 1.00 C ATOM 503 O SER A 35 7.944 14.633 -0.602 1.00 1.00 O ATOM 504 CB SER A 35 7.039 14.682 2.140 1.00 1.00 C ATOM 505 OG SER A 35 7.401 15.418 3.302 1.00 1.00 O ATOM 0 H SER A 35 5.141 14.814 -0.367 1.00 1.00 H new ATOM 0 HA SER A 35 6.420 16.607 1.458 1.00 1.00 H new ATOM 0 HB2 SER A 35 6.291 13.934 2.401 1.00 1.00 H new ATOM 0 HB3 SER A 35 7.909 14.144 1.764 1.00 1.00 H new ATOM 0 HG SER A 35 7.748 14.804 3.983 1.00 1.00 H new ATOM 511 N CYS A 36 7.559 16.834 -0.793 1.00 1.00 N ATOM 512 CA CYS A 36 8.470 16.972 -1.920 1.00 1.00 C ATOM 513 C CYS A 36 9.904 16.897 -1.411 1.00 1.00 C ATOM 514 O CYS A 36 10.201 17.390 -0.321 1.00 1.00 O ATOM 515 CB CYS A 36 8.269 18.304 -2.633 1.00 1.00 C ATOM 516 SG CYS A 36 9.485 18.575 -3.926 1.00 1.00 S ATOM 0 H CYS A 36 7.088 17.694 -0.513 1.00 1.00 H new ATOM 0 HA CYS A 36 8.268 16.167 -2.626 1.00 1.00 H new ATOM 0 HB2 CYS A 36 7.269 18.335 -3.066 1.00 1.00 H new ATOM 0 HB3 CYS A 36 8.327 19.115 -1.907 1.00 1.00 H new ATOM 521 N ASN A 37 10.775 16.263 -2.196 1.00 1.00 N ATOM 522 CA ASN A 37 12.188 16.102 -1.902 1.00 1.00 C ATOM 523 C ASN A 37 12.976 16.356 -3.188 1.00 1.00 C ATOM 524 O ASN A 37 12.401 16.338 -4.280 1.00 1.00 O ATOM 525 CB ASN A 37 12.430 14.682 -1.364 1.00 1.00 C ATOM 526 CG ASN A 37 13.924 14.411 -1.214 1.00 1.00 C ATOM 527 OD1 ASN A 37 14.630 15.190 -0.584 1.00 1.00 O ATOM 528 ND2 ASN A 37 14.443 13.386 -1.881 1.00 1.00 N ATOM 0 H ASN A 37 10.502 15.836 -3.081 1.00 1.00 H new ATOM 0 HA ASN A 37 12.517 16.811 -1.142 1.00 1.00 H new ATOM 0 HB2 ASN A 37 11.935 14.563 -0.400 1.00 1.00 H new ATOM 0 HB3 ASN A 37 11.989 13.951 -2.041 1.00 1.00 H new ATOM 0 HD21 ASN A 37 15.451 13.233 -1.877 1.00 1.00 H new ATOM 0 HD22 ASN A 37 13.833 12.752 -2.397 1.00 1.00 H new ATOM 535 N TYR A 38 14.293 16.551 -3.065 1.00 1.00 N ATOM 536 CA TYR A 38 15.220 16.612 -4.184 1.00 1.00 C ATOM 537 C TYR A 38 15.409 15.224 -4.811 1.00 1.00 C ATOM 538 O TYR A 38 16.517 14.695 -4.886 1.00 1.00 O ATOM 539 CB TYR A 38 16.541 17.240 -3.711 1.00 1.00 C ATOM 540 CG TYR A 38 17.603 17.407 -4.787 1.00 1.00 C ATOM 541 CD1 TYR A 38 17.348 18.193 -5.926 1.00 1.00 C ATOM 542 CD2 TYR A 38 18.837 16.737 -4.667 1.00 1.00 C ATOM 543 CE1 TYR A 38 18.320 18.308 -6.935 1.00 1.00 C ATOM 544 CE2 TYR A 38 19.802 16.843 -5.682 1.00 1.00 C ATOM 545 CZ TYR A 38 19.540 17.626 -6.819 1.00 1.00 C ATOM 546 OH TYR A 38 20.468 17.721 -7.814 1.00 1.00 O ATOM 0 H TYR A 38 14.748 16.673 -2.160 1.00 1.00 H new ATOM 0 HA TYR A 38 14.813 17.246 -4.972 1.00 1.00 H new ATOM 0 HB2 TYR A 38 16.326 18.218 -3.281 1.00 1.00 H new ATOM 0 HB3 TYR A 38 16.951 16.624 -2.911 1.00 1.00 H new ATOM 0 HD1 TYR A 38 16.404 18.709 -6.025 1.00 1.00 H new ATOM 0 HD2 TYR A 38 19.042 16.140 -3.791 1.00 1.00 H new ATOM 0 HE1 TYR A 38 18.127 18.923 -7.802 1.00 1.00 H new ATOM 0 HE2 TYR A 38 20.744 16.323 -5.589 1.00 1.00 H new ATOM 0 HH TYR A 38 21.257 17.190 -7.577 1.00 1.00 H new ATOM 556 N VAL A 39 14.319 14.620 -5.283 1.00 1.00 N ATOM 557 CA VAL A 39 14.407 13.427 -6.103 1.00 1.00 C ATOM 558 C VAL A 39 14.809 13.948 -7.477 1.00 1.00 C ATOM 559 O VAL A 39 13.978 14.532 -8.168 1.00 1.00 O ATOM 560 CB VAL A 39 13.072 12.667 -6.130 1.00 1.00 C ATOM 561 CG1 VAL A 39 13.181 11.431 -7.034 1.00 1.00 C ATOM 562 CG2 VAL A 39 12.685 12.221 -4.718 1.00 1.00 C ATOM 0 H VAL A 39 13.367 14.943 -5.108 1.00 1.00 H new ATOM 0 HA VAL A 39 15.126 12.703 -5.720 1.00 1.00 H new ATOM 0 HB VAL A 39 12.307 13.337 -6.521 1.00 1.00 H new ATOM 0 HG11 VAL A 39 12.228 10.902 -7.044 1.00 1.00 H new ATOM 0 HG12 VAL A 39 13.433 11.743 -8.048 1.00 1.00 H new ATOM 0 HG13 VAL A 39 13.959 10.769 -6.653 1.00 1.00 H new ATOM 0 HG21 VAL A 39 11.737 11.684 -4.753 1.00 1.00 H new ATOM 0 HG22 VAL A 39 13.459 11.566 -4.319 1.00 1.00 H new ATOM 0 HG23 VAL A 39 12.583 13.095 -4.075 1.00 1.00 H new ATOM 572 N PHE A 40 16.089 13.805 -7.822 1.00 1.00 N ATOM 573 CA PHE A 40 16.724 14.388 -9.000 1.00 1.00 C ATOM 574 C PHE A 40 15.853 14.310 -10.273 1.00 1.00 C ATOM 575 O PHE A 40 15.038 13.396 -10.419 1.00 1.00 O ATOM 576 CB PHE A 40 18.075 13.679 -9.193 1.00 1.00 C ATOM 577 CG PHE A 40 18.875 14.037 -10.431 1.00 1.00 C ATOM 578 CD1 PHE A 40 18.676 13.327 -11.631 1.00 1.00 C ATOM 579 CD2 PHE A 40 19.864 15.038 -10.368 1.00 1.00 C ATOM 580 CE1 PHE A 40 19.438 13.642 -12.770 1.00 1.00 C ATOM 581 CE2 PHE A 40 20.611 15.364 -11.513 1.00 1.00 C ATOM 582 CZ PHE A 40 20.396 14.669 -12.715 1.00 1.00 C ATOM 0 H PHE A 40 16.739 13.254 -7.261 1.00 1.00 H new ATOM 0 HA PHE A 40 16.865 15.456 -8.833 1.00 1.00 H new ATOM 0 HB2 PHE A 40 18.693 13.886 -8.320 1.00 1.00 H new ATOM 0 HB3 PHE A 40 17.894 12.604 -9.207 1.00 1.00 H new ATOM 0 HD1 PHE A 40 17.938 12.540 -11.676 1.00 1.00 H new ATOM 0 HD2 PHE A 40 20.049 15.556 -9.438 1.00 1.00 H new ATOM 0 HE1 PHE A 40 19.287 13.094 -13.688 1.00 1.00 H new ATOM 0 HE2 PHE A 40 21.351 16.149 -11.469 1.00 1.00 H new ATOM 0 HZ PHE A 40 20.966 14.924 -13.596 1.00 1.00 H new ATOM 592 N PRO A 41 15.979 15.261 -11.216 1.00 1.00 N ATOM 593 CA PRO A 41 16.717 16.504 -11.081 1.00 1.00 C ATOM 594 C PRO A 41 15.856 17.517 -10.325 1.00 1.00 C ATOM 595 O PRO A 41 16.180 17.902 -9.206 1.00 1.00 O ATOM 596 CB PRO A 41 17.053 16.970 -12.507 1.00 1.00 C ATOM 597 CG PRO A 41 16.498 15.884 -13.436 1.00 1.00 C ATOM 598 CD PRO A 41 15.501 15.108 -12.577 1.00 1.00 C ATOM 0 HA PRO A 41 17.639 16.386 -10.512 1.00 1.00 H new ATOM 0 HB2 PRO A 41 16.599 17.938 -12.720 1.00 1.00 H new ATOM 0 HB3 PRO A 41 18.129 17.086 -12.638 1.00 1.00 H new ATOM 0 HG2 PRO A 41 16.012 16.320 -14.309 1.00 1.00 H new ATOM 0 HG3 PRO A 41 17.292 15.235 -13.804 1.00 1.00 H new ATOM 0 HD2 PRO A 41 14.492 15.505 -12.688 1.00 1.00 H new ATOM 0 HD3 PRO A 41 15.464 14.058 -12.867 1.00 1.00 H new ATOM 606 N ALA A 42 14.742 17.941 -10.927 1.00 1.00 N ATOM 607 CA ALA A 42 13.889 18.963 -10.341 1.00 1.00 C ATOM 608 C ALA A 42 13.211 18.437 -9.077 1.00 1.00 C ATOM 609 O ALA A 42 12.845 17.261 -9.017 1.00 1.00 O ATOM 610 CB ALA A 42 12.842 19.410 -11.363 1.00 1.00 C ATOM 0 H ALA A 42 14.413 17.586 -11.825 1.00 1.00 H new ATOM 0 HA ALA A 42 14.504 19.820 -10.065 1.00 1.00 H new ATOM 0 HB1 ALA A 42 12.205 20.176 -10.920 1.00 1.00 H new ATOM 0 HB2 ALA A 42 13.342 19.818 -12.242 1.00 1.00 H new ATOM 0 HB3 ALA A 42 12.232 18.556 -11.656 1.00 1.00 H new ATOM 616 N HIS A 43 12.982 19.329 -8.110 1.00 1.00 N ATOM 617 CA HIS A 43 12.233 19.017 -6.904 1.00 1.00 C ATOM 618 C HIS A 43 10.808 18.677 -7.338 1.00 1.00 C ATOM 619 O HIS A 43 10.167 19.468 -8.032 1.00 1.00 O ATOM 620 CB HIS A 43 12.243 20.225 -5.960 1.00 1.00 C ATOM 621 CG HIS A 43 13.612 20.578 -5.438 1.00 1.00 C ATOM 622 ND1 HIS A 43 14.437 21.516 -6.041 1.00 1.00 N ATOM 623 CD2 HIS A 43 14.308 20.137 -4.339 1.00 1.00 C ATOM 624 CE1 HIS A 43 15.568 21.576 -5.317 1.00 1.00 C ATOM 625 NE2 HIS A 43 15.550 20.759 -4.264 1.00 1.00 N ATOM 0 H HIS A 43 13.316 20.292 -8.148 1.00 1.00 H new ATOM 0 HA HIS A 43 12.675 18.177 -6.368 1.00 1.00 H new ATOM 0 HB2 HIS A 43 11.831 21.087 -6.484 1.00 1.00 H new ATOM 0 HB3 HIS A 43 11.584 20.020 -5.116 1.00 1.00 H new ATOM 0 HD2 HIS A 43 13.942 19.408 -3.631 1.00 1.00 H new ATOM 0 HE1 HIS A 43 16.402 22.217 -5.562 1.00 1.00 H new ATOM 0 HE2 HIS A 43 16.279 20.621 -3.564 1.00 1.00 H new ATOM 633 N LYS A 44 10.348 17.480 -6.975 1.00 1.00 N ATOM 634 CA LYS A 44 9.115 16.888 -7.473 1.00 1.00 C ATOM 635 C LYS A 44 8.275 16.360 -6.311 1.00 1.00 C ATOM 636 O LYS A 44 8.806 15.789 -5.356 1.00 1.00 O ATOM 637 CB LYS A 44 9.435 15.821 -8.529 1.00 1.00 C ATOM 638 CG LYS A 44 10.472 14.784 -8.073 1.00 1.00 C ATOM 639 CD LYS A 44 10.689 13.687 -9.130 1.00 1.00 C ATOM 640 CE LYS A 44 11.265 14.178 -10.467 1.00 1.00 C ATOM 641 NZ LYS A 44 12.579 14.833 -10.311 1.00 1.00 N ATOM 0 H LYS A 44 10.838 16.883 -6.309 1.00 1.00 H new ATOM 0 HA LYS A 44 8.510 17.647 -7.969 1.00 1.00 H new ATOM 0 HB2 LYS A 44 8.514 15.304 -8.800 1.00 1.00 H new ATOM 0 HB3 LYS A 44 9.801 16.314 -9.430 1.00 1.00 H new ATOM 0 HG2 LYS A 44 11.419 15.283 -7.868 1.00 1.00 H new ATOM 0 HG3 LYS A 44 10.143 14.328 -7.139 1.00 1.00 H new ATOM 0 HD2 LYS A 44 11.360 12.934 -8.717 1.00 1.00 H new ATOM 0 HD3 LYS A 44 9.736 13.194 -9.321 1.00 1.00 H new ATOM 0 HE2 LYS A 44 11.363 13.333 -11.149 1.00 1.00 H new ATOM 0 HE3 LYS A 44 10.566 14.878 -10.925 1.00 1.00 H new ATOM 0 HZ1 LYS A 44 13.088 14.810 -11.218 1.00 1.00 H new ATOM 0 HZ2 LYS A 44 12.442 15.821 -10.016 1.00 1.00 H new ATOM 0 HZ3 LYS A 44 13.134 14.330 -9.590 1.00 1.00 H new ATOM 655 N CYS A 45 6.963 16.600 -6.379 1.00 1.00 N ATOM 656 CA CYS A 45 6.044 16.366 -5.278 1.00 1.00 C ATOM 657 C CYS A 45 5.764 14.878 -5.106 1.00 1.00 C ATOM 658 O CYS A 45 4.921 14.320 -5.804 1.00 1.00 O ATOM 659 CB CYS A 45 4.750 17.153 -5.510 1.00 1.00 C ATOM 660 SG CYS A 45 3.520 17.021 -4.185 1.00 1.00 S ATOM 0 H CYS A 45 6.509 16.968 -7.215 1.00 1.00 H new ATOM 0 HA CYS A 45 6.503 16.716 -4.354 1.00 1.00 H new ATOM 0 HB2 CYS A 45 5.002 18.205 -5.647 1.00 1.00 H new ATOM 0 HB3 CYS A 45 4.297 16.811 -6.440 1.00 1.00 H new ATOM 665 N ILE A 46 6.468 14.236 -4.171 1.00 1.00 N ATOM 666 CA ILE A 46 6.180 12.866 -3.782 1.00 1.00 C ATOM 667 C ILE A 46 4.987 12.919 -2.833 1.00 1.00 C ATOM 668 O ILE A 46 5.035 13.631 -1.824 1.00 1.00 O ATOM 669 CB ILE A 46 7.399 12.213 -3.100 1.00 1.00 C ATOM 670 CG1 ILE A 46 8.718 12.427 -3.869 1.00 1.00 C ATOM 671 CG2 ILE A 46 7.127 10.719 -2.851 1.00 1.00 C ATOM 672 CD1 ILE A 46 8.685 11.924 -5.317 1.00 1.00 C ATOM 0 H ILE A 46 7.250 14.655 -3.668 1.00 1.00 H new ATOM 0 HA ILE A 46 5.953 12.257 -4.657 1.00 1.00 H new ATOM 0 HB ILE A 46 7.536 12.715 -2.142 1.00 1.00 H new ATOM 0 HG12 ILE A 46 8.957 13.490 -3.870 1.00 1.00 H new ATOM 0 HG13 ILE A 46 9.523 11.920 -3.337 1.00 1.00 H new ATOM 0 HG21 ILE A 46 7.994 10.267 -2.369 1.00 1.00 H new ATOM 0 HG22 ILE A 46 6.255 10.610 -2.206 1.00 1.00 H new ATOM 0 HG23 ILE A 46 6.939 10.220 -3.802 1.00 1.00 H new ATOM 0 HD11 ILE A 46 9.649 12.111 -5.789 1.00 1.00 H new ATOM 0 HD12 ILE A 46 8.478 10.854 -5.326 1.00 1.00 H new ATOM 0 HD13 ILE A 46 7.904 12.449 -5.867 1.00 1.00 H new ATOM 684 N CYS A 47 3.918 12.190 -3.161 1.00 1.00 N ATOM 685 CA CYS A 47 2.743 12.088 -2.314 1.00 1.00 C ATOM 686 C CYS A 47 2.406 10.629 -2.035 1.00 1.00 C ATOM 687 O CYS A 47 2.702 9.782 -2.873 1.00 1.00 O ATOM 688 CB CYS A 47 1.597 12.895 -2.900 1.00 1.00 C ATOM 689 SG CYS A 47 0.364 13.195 -1.636 1.00 1.00 S ATOM 0 H CYS A 47 3.850 11.654 -4.026 1.00 1.00 H new ATOM 0 HA CYS A 47 2.949 12.530 -1.339 1.00 1.00 H new ATOM 0 HB2 CYS A 47 1.969 13.842 -3.291 1.00 1.00 H new ATOM 0 HB3 CYS A 47 1.151 12.357 -3.737 1.00 1.00 H new ATOM 694 N TYR A 48 1.847 10.331 -0.854 1.00 1.00 N ATOM 695 CA TYR A 48 1.693 8.982 -0.325 1.00 1.00 C ATOM 696 C TYR A 48 0.234 8.656 0.018 1.00 1.00 C ATOM 697 O TYR A 48 -0.394 9.357 0.818 1.00 1.00 O ATOM 698 CB TYR A 48 2.551 8.853 0.941 1.00 1.00 C ATOM 699 CG TYR A 48 4.016 9.244 0.817 1.00 1.00 C ATOM 700 CD1 TYR A 48 4.393 10.600 0.773 1.00 1.00 C ATOM 701 CD2 TYR A 48 5.014 8.252 0.846 1.00 1.00 C ATOM 702 CE1 TYR A 48 5.746 10.959 0.665 1.00 1.00 C ATOM 703 CE2 TYR A 48 6.371 8.611 0.765 1.00 1.00 C ATOM 704 CZ TYR A 48 6.735 9.965 0.665 1.00 1.00 C ATOM 705 OH TYR A 48 8.048 10.321 0.573 1.00 1.00 O ATOM 0 H TYR A 48 1.481 11.048 -0.227 1.00 1.00 H new ATOM 0 HA TYR A 48 2.014 8.278 -1.092 1.00 1.00 H new ATOM 0 HB2 TYR A 48 2.100 9.466 1.721 1.00 1.00 H new ATOM 0 HB3 TYR A 48 2.503 7.818 1.281 1.00 1.00 H new ATOM 0 HD1 TYR A 48 3.636 11.369 0.823 1.00 1.00 H new ATOM 0 HD2 TYR A 48 4.737 7.212 0.931 1.00 1.00 H new ATOM 0 HE1 TYR A 48 6.025 11.999 0.582 1.00 1.00 H new ATOM 0 HE2 TYR A 48 7.134 7.846 0.780 1.00 1.00 H new ATOM 0 HH TYR A 48 8.607 9.516 0.588 1.00 1.00 H new ATOM 715 N PHE A 49 -0.282 7.555 -0.539 1.00 1.00 N ATOM 716 CA PHE A 49 -1.652 7.094 -0.397 1.00 1.00 C ATOM 717 C PHE A 49 -1.612 5.649 0.113 1.00 1.00 C ATOM 718 O PHE A 49 -0.729 4.907 -0.305 1.00 1.00 O ATOM 719 CB PHE A 49 -2.350 7.106 -1.765 1.00 1.00 C ATOM 720 CG PHE A 49 -2.060 8.283 -2.686 1.00 1.00 C ATOM 721 CD1 PHE A 49 -0.786 8.432 -3.261 1.00 1.00 C ATOM 722 CD2 PHE A 49 -3.075 9.200 -3.021 1.00 1.00 C ATOM 723 CE1 PHE A 49 -0.468 9.594 -3.972 1.00 1.00 C ATOM 724 CE2 PHE A 49 -2.795 10.277 -3.882 1.00 1.00 C ATOM 725 CZ PHE A 49 -1.481 10.493 -4.339 1.00 1.00 C ATOM 0 H PHE A 49 0.277 6.938 -1.127 1.00 1.00 H new ATOM 0 HA PHE A 49 -2.193 7.743 0.292 1.00 1.00 H new ATOM 0 HB2 PHE A 49 -2.077 6.191 -2.291 1.00 1.00 H new ATOM 0 HB3 PHE A 49 -3.426 7.068 -1.595 1.00 1.00 H new ATOM 0 HD1 PHE A 49 -0.051 7.648 -3.154 1.00 1.00 H new ATOM 0 HD2 PHE A 49 -4.069 9.076 -2.617 1.00 1.00 H new ATOM 0 HE1 PHE A 49 0.558 9.799 -4.239 1.00 1.00 H new ATOM 0 HE2 PHE A 49 -3.590 10.939 -4.193 1.00 1.00 H new ATOM 0 HZ PHE A 49 -1.255 11.343 -4.966 1.00 1.00 H new ATOM 735 N PRO A 50 -2.548 5.219 0.968 1.00 1.00 N ATOM 736 CA PRO A 50 -2.662 3.834 1.402 1.00 1.00 C ATOM 737 C PRO A 50 -3.015 2.965 0.193 1.00 1.00 C ATOM 738 O PRO A 50 -3.940 3.307 -0.542 1.00 1.00 O ATOM 739 CB PRO A 50 -3.787 3.844 2.442 1.00 1.00 C ATOM 740 CG PRO A 50 -4.678 5.003 1.990 1.00 1.00 C ATOM 741 CD PRO A 50 -3.681 6.003 1.407 1.00 1.00 C ATOM 0 HA PRO A 50 -1.743 3.430 1.826 1.00 1.00 H new ATOM 0 HB2 PRO A 50 -4.331 2.900 2.454 1.00 1.00 H new ATOM 0 HB3 PRO A 50 -3.402 4.003 3.449 1.00 1.00 H new ATOM 0 HG2 PRO A 50 -5.409 4.683 1.247 1.00 1.00 H new ATOM 0 HG3 PRO A 50 -5.236 5.430 2.823 1.00 1.00 H new ATOM 0 HD2 PRO A 50 -4.121 6.554 0.576 1.00 1.00 H new ATOM 0 HD3 PRO A 50 -3.382 6.738 2.154 1.00 1.00 H new ATOM 749 N CYS A 51 -2.280 1.874 -0.057 1.00 1.00 N ATOM 750 CA CYS A 51 -2.485 1.109 -1.286 1.00 1.00 C ATOM 751 C CYS A 51 -1.886 -0.295 -1.206 1.00 1.00 C ATOM 752 O CYS A 51 -0.780 -0.471 -0.695 1.00 1.00 O ATOM 753 CB CYS A 51 -1.933 1.908 -2.475 1.00 1.00 C ATOM 754 SG CYS A 51 -0.894 1.020 -3.660 1.00 1.00 S ATOM 755 OXT CYS A 51 -2.650 -1.297 -1.720 1.00 0.00 O ATOM 0 H CYS A 51 -1.555 1.510 0.561 1.00 1.00 H new ATOM 0 HA CYS A 51 -3.555 0.959 -1.428 1.00 1.00 H new ATOM 0 HB2 CYS A 51 -2.778 2.332 -3.018 1.00 1.00 H new ATOM 0 HB3 CYS A 51 -1.356 2.744 -2.081 1.00 1.00 H new