USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=10 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 18 ASN : amide:sc= 0.349 K(o=2.3,f=-12!) USER MOD Set 1.2: A 22 LYS NZ :NH3+ 178:sc= 1.05 (180deg=-0.309) USER MOD Set 1.3: A 35 SER OG : rot 180:sc= 0.887 USER MOD Set 2.1: A 23 ASN : amide:sc= 0.106 K(o=0.82,f=-5.7!) USER MOD Set 2.2: A 27 ASN : amide:sc= 0.716 K(o=0.82,f=-2.9!) USER MOD Set 3.1: A 8 SER OG : rot 114:sc= 0.518 USER MOD Set 3.2: A 44 LYS NZ :NH3+ 160:sc= 2.99 (180deg=0.472) USER MOD Single : A 10 THR OG1 : rot -147:sc= 1.33 USER MOD Single : A 12 SER OG : rot 72:sc= 1.76 USER MOD Single : A 17 ASN : amide:sc= 0.816 K(o=0.82,f=-7.4!) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= -1.82 K(o=-1.8,f=-0.48) USER MOD Single : A 30 LYS NZ :NH3+ 172:sc= 2.48 (180deg=1.99) USER MOD Single : A 33 HIS : no HE2:sc= 0.00645 K(o=0.0064,f=-3!) USER MOD Single : A 37 ASN : amide:sc= -0.381 K(o=-0.38,f=-0.98) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 HIS : no HD1:sc=-0.00341 X(o=-0.0034,f=0) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 37 N LEU A 3 2.412 3.074 2.611 1.00 1.00 N ATOM 38 CA LEU A 3 1.928 3.993 1.601 1.00 1.00 C ATOM 39 C LEU A 3 2.729 3.870 0.306 1.00 1.00 C ATOM 40 O LEU A 3 3.909 3.519 0.343 1.00 1.00 O ATOM 41 CB LEU A 3 1.926 5.438 2.114 1.00 1.00 C ATOM 42 CG LEU A 3 1.182 5.640 3.450 1.00 1.00 C ATOM 43 CD1 LEU A 3 2.154 5.684 4.637 1.00 1.00 C ATOM 44 CD2 LEU A 3 0.388 6.953 3.436 1.00 1.00 C ATOM 0 HA LEU A 3 0.896 3.719 1.380 1.00 1.00 H new ATOM 0 HB2 LEU A 3 2.957 5.770 2.233 1.00 1.00 H new ATOM 0 HB3 LEU A 3 1.471 6.078 1.358 1.00 1.00 H new ATOM 0 HG LEU A 3 0.508 4.791 3.565 1.00 1.00 H new ATOM 0 HD11 LEU A 3 1.594 5.828 5.561 1.00 1.00 H new ATOM 0 HD12 LEU A 3 2.707 4.746 4.690 1.00 1.00 H new ATOM 0 HD13 LEU A 3 2.853 6.510 4.505 1.00 1.00 H new ATOM 0 HD21 LEU A 3 -0.129 7.076 4.388 1.00 1.00 H new ATOM 0 HD22 LEU A 3 1.070 7.789 3.283 1.00 1.00 H new ATOM 0 HD23 LEU A 3 -0.342 6.928 2.627 1.00 1.00 H new ATOM 56 N CYS A 4 2.091 4.179 -0.826 1.00 1.00 N ATOM 57 CA CYS A 4 2.702 4.183 -2.149 1.00 1.00 C ATOM 58 C CYS A 4 3.033 5.624 -2.509 1.00 1.00 C ATOM 59 O CYS A 4 2.158 6.490 -2.482 1.00 1.00 O ATOM 60 CB CYS A 4 1.790 3.546 -3.205 1.00 1.00 C ATOM 61 SG CYS A 4 1.814 1.746 -3.211 1.00 1.00 S ATOM 0 H CYS A 4 1.105 4.441 -0.843 1.00 1.00 H new ATOM 0 HA CYS A 4 3.610 3.580 -2.129 1.00 1.00 H new ATOM 0 HB2 CYS A 4 0.767 3.884 -3.037 1.00 1.00 H new ATOM 0 HB3 CYS A 4 2.087 3.906 -4.190 1.00 1.00 H new ATOM 66 N GLU A 5 4.312 5.865 -2.796 1.00 1.00 N ATOM 67 CA GLU A 5 4.906 7.168 -3.017 1.00 1.00 C ATOM 68 C GLU A 5 4.663 7.585 -4.464 1.00 1.00 C ATOM 69 O GLU A 5 5.502 7.350 -5.327 1.00 1.00 O ATOM 70 CB GLU A 5 6.413 7.081 -2.714 1.00 1.00 C ATOM 71 CG GLU A 5 6.700 6.825 -1.228 1.00 1.00 C ATOM 72 CD GLU A 5 6.310 5.425 -0.755 1.00 1.00 C ATOM 73 OE1 GLU A 5 6.316 4.493 -1.556 1.00 1.00 O ATOM 74 OE2 GLU A 5 5.909 5.317 0.539 1.00 1.00 O ATOM 0 H GLU A 5 4.992 5.110 -2.884 1.00 1.00 H new ATOM 0 HA GLU A 5 4.458 7.915 -2.361 1.00 1.00 H new ATOM 0 HB2 GLU A 5 6.854 6.281 -3.309 1.00 1.00 H new ATOM 0 HB3 GLU A 5 6.896 8.009 -3.019 1.00 1.00 H new ATOM 0 HG2 GLU A 5 7.763 6.978 -1.042 1.00 1.00 H new ATOM 0 HG3 GLU A 5 6.162 7.562 -0.632 1.00 1.00 H new ATOM 82 N ARG A 6 3.516 8.206 -4.723 1.00 1.00 N ATOM 83 CA ARG A 6 3.175 8.756 -6.023 1.00 1.00 C ATOM 84 C ARG A 6 4.167 9.870 -6.369 1.00 1.00 C ATOM 85 O ARG A 6 4.156 10.903 -5.689 1.00 1.00 O ATOM 86 CB ARG A 6 1.746 9.306 -5.981 1.00 1.00 C ATOM 87 CG ARG A 6 1.324 9.977 -7.299 1.00 1.00 C ATOM 88 CD ARG A 6 0.902 11.443 -7.111 1.00 1.00 C ATOM 89 NE ARG A 6 2.036 12.366 -6.880 1.00 1.00 N ATOM 90 CZ ARG A 6 1.920 13.707 -6.886 1.00 1.00 C ATOM 91 NH1 ARG A 6 0.701 14.255 -6.890 1.00 1.00 N ATOM 92 NH2 ARG A 6 3.005 14.485 -6.892 1.00 1.00 N ATOM 0 H ARG A 6 2.788 8.341 -4.021 1.00 1.00 H new ATOM 0 HA ARG A 6 3.230 7.980 -6.787 1.00 1.00 H new ATOM 0 HB2 ARG A 6 1.056 8.493 -5.756 1.00 1.00 H new ATOM 0 HB3 ARG A 6 1.664 10.028 -5.169 1.00 1.00 H new ATOM 0 HG2 ARG A 6 2.151 9.930 -8.007 1.00 1.00 H new ATOM 0 HG3 ARG A 6 0.497 9.419 -7.737 1.00 1.00 H new ATOM 0 HD2 ARG A 6 0.354 11.770 -7.995 1.00 1.00 H new ATOM 0 HD3 ARG A 6 0.215 11.508 -6.267 1.00 1.00 H new ATOM 0 HE ARG A 6 2.957 11.963 -6.707 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -0.126 13.658 -6.888 1.00 1.00 H new ATOM 0 HH12 ARG A 6 0.598 15.270 -6.895 1.00 1.00 H new ATOM 0 HH21 ARG A 6 3.934 14.064 -6.892 1.00 1.00 H new ATOM 0 HH22 ARG A 6 2.905 15.500 -6.897 1.00 1.00 H new ATOM 106 N PRO A 7 4.986 9.712 -7.423 1.00 1.00 N ATOM 107 CA PRO A 7 5.966 10.709 -7.803 1.00 1.00 C ATOM 108 C PRO A 7 5.256 11.868 -8.512 1.00 1.00 C ATOM 109 O PRO A 7 4.771 12.773 -7.841 1.00 1.00 O ATOM 110 CB PRO A 7 6.987 9.945 -8.655 1.00 1.00 C ATOM 111 CG PRO A 7 6.171 8.830 -9.312 1.00 1.00 C ATOM 112 CD PRO A 7 5.062 8.548 -8.299 1.00 1.00 C ATOM 0 HA PRO A 7 6.488 11.183 -6.971 1.00 1.00 H new ATOM 0 HB2 PRO A 7 7.448 10.593 -9.401 1.00 1.00 H new ATOM 0 HB3 PRO A 7 7.793 9.540 -8.043 1.00 1.00 H new ATOM 0 HG2 PRO A 7 5.765 9.144 -10.273 1.00 1.00 H new ATOM 0 HG3 PRO A 7 6.779 7.944 -9.497 1.00 1.00 H new ATOM 0 HD2 PRO A 7 4.110 8.381 -8.804 1.00 1.00 H new ATOM 0 HD3 PRO A 7 5.281 7.647 -7.726 1.00 1.00 H new ATOM 120 N SER A 8 5.168 11.864 -9.846 1.00 1.00 N ATOM 121 CA SER A 8 4.361 12.830 -10.589 1.00 1.00 C ATOM 122 C SER A 8 2.865 12.518 -10.426 1.00 1.00 C ATOM 123 O SER A 8 2.500 11.413 -10.033 1.00 1.00 O ATOM 124 CB SER A 8 4.760 12.803 -12.072 1.00 1.00 C ATOM 125 OG SER A 8 6.107 13.217 -12.285 1.00 1.00 O ATOM 0 H SER A 8 5.655 11.191 -10.438 1.00 1.00 H new ATOM 0 HA SER A 8 4.544 13.828 -10.191 1.00 1.00 H new ATOM 0 HB2 SER A 8 4.628 11.794 -12.462 1.00 1.00 H new ATOM 0 HB3 SER A 8 4.091 13.452 -12.636 1.00 1.00 H new ATOM 0 HG SER A 8 6.635 12.458 -12.611 1.00 1.00 H new ATOM 131 N GLY A 9 2.000 13.480 -10.757 1.00 1.00 N ATOM 132 CA GLY A 9 0.555 13.301 -10.828 1.00 1.00 C ATOM 133 C GLY A 9 -0.103 14.673 -10.908 1.00 1.00 C ATOM 134 O GLY A 9 -0.378 15.162 -11.999 1.00 1.00 O ATOM 0 H GLY A 9 2.297 14.428 -10.988 1.00 1.00 H new ATOM 0 HA2 GLY A 9 0.291 12.703 -11.700 1.00 1.00 H new ATOM 0 HA3 GLY A 9 0.197 12.761 -9.951 1.00 1.00 H new ATOM 138 N THR A 10 -0.296 15.315 -9.753 1.00 1.00 N ATOM 139 CA THR A 10 -0.696 16.711 -9.690 1.00 1.00 C ATOM 140 C THR A 10 0.604 17.500 -9.816 1.00 1.00 C ATOM 141 O THR A 10 1.146 17.684 -10.907 1.00 1.00 O ATOM 142 CB THR A 10 -1.413 17.020 -8.354 1.00 1.00 C ATOM 143 OG1 THR A 10 -0.710 16.470 -7.246 1.00 1.00 O ATOM 144 CG2 THR A 10 -2.845 16.500 -8.319 1.00 1.00 C ATOM 0 H THR A 10 -0.178 14.877 -8.840 1.00 1.00 H new ATOM 0 HA THR A 10 -1.404 16.971 -10.477 1.00 1.00 H new ATOM 0 HB THR A 10 -1.434 18.107 -8.282 1.00 1.00 H new ATOM 0 HG1 THR A 10 -1.349 16.206 -6.551 1.00 1.00 H new ATOM 0 HG21 THR A 10 -3.298 16.746 -7.358 1.00 1.00 H new ATOM 0 HG22 THR A 10 -3.420 16.964 -9.120 1.00 1.00 H new ATOM 0 HG23 THR A 10 -2.843 15.418 -8.453 1.00 1.00 H new ATOM 152 N TRP A 11 1.154 17.894 -8.670 1.00 1.00 N ATOM 153 CA TRP A 11 2.420 18.576 -8.606 1.00 1.00 C ATOM 154 C TRP A 11 3.505 17.598 -9.033 1.00 1.00 C ATOM 155 O TRP A 11 3.850 16.684 -8.282 1.00 1.00 O ATOM 156 CB TRP A 11 2.637 19.100 -7.195 1.00 1.00 C ATOM 157 CG TRP A 11 3.636 20.202 -7.070 1.00 1.00 C ATOM 158 CD1 TRP A 11 4.667 20.487 -7.899 1.00 1.00 C ATOM 159 CD2 TRP A 11 3.641 21.240 -6.063 1.00 1.00 C ATOM 160 NE1 TRP A 11 5.269 21.660 -7.500 1.00 1.00 N ATOM 161 CE2 TRP A 11 4.669 22.172 -6.368 1.00 1.00 C ATOM 162 CE3 TRP A 11 2.854 21.487 -4.927 1.00 1.00 C ATOM 163 CZ2 TRP A 11 4.902 23.303 -5.576 1.00 1.00 C ATOM 164 CZ3 TRP A 11 3.088 22.606 -4.116 1.00 1.00 C ATOM 165 CH2 TRP A 11 4.140 23.482 -4.411 1.00 1.00 C ATOM 0 H TRP A 11 0.721 17.742 -7.759 1.00 1.00 H new ATOM 0 HA TRP A 11 2.447 19.435 -9.277 1.00 1.00 H new ATOM 0 HB2 TRP A 11 1.682 19.452 -6.805 1.00 1.00 H new ATOM 0 HB3 TRP A 11 2.954 18.271 -6.562 1.00 1.00 H new ATOM 0 HD1 TRP A 11 4.971 19.887 -8.744 1.00 1.00 H new ATOM 0 HE1 TRP A 11 6.057 22.094 -7.980 1.00 1.00 H new ATOM 0 HE3 TRP A 11 2.056 20.804 -4.674 1.00 1.00 H new ATOM 0 HZ2 TRP A 11 5.655 24.025 -5.857 1.00 1.00 H new ATOM 0 HZ3 TRP A 11 2.455 22.793 -3.261 1.00 1.00 H new ATOM 0 HH2 TRP A 11 4.366 24.298 -3.740 1.00 1.00 H new ATOM 176 N SER A 12 3.980 17.779 -10.263 1.00 1.00 N ATOM 177 CA SER A 12 4.933 16.905 -10.922 1.00 1.00 C ATOM 178 C SER A 12 6.270 17.612 -11.168 1.00 1.00 C ATOM 179 O SER A 12 7.304 16.947 -11.247 1.00 1.00 O ATOM 180 CB SER A 12 4.294 16.417 -12.224 1.00 1.00 C ATOM 181 OG SER A 12 3.033 15.835 -11.931 1.00 1.00 O ATOM 0 H SER A 12 3.698 18.568 -10.845 1.00 1.00 H new ATOM 0 HA SER A 12 5.164 16.052 -10.284 1.00 1.00 H new ATOM 0 HB2 SER A 12 4.173 17.248 -12.918 1.00 1.00 H new ATOM 0 HB3 SER A 12 4.941 15.687 -12.711 1.00 1.00 H new ATOM 0 HG SER A 12 2.396 16.539 -11.687 1.00 1.00 H new ATOM 187 N GLY A 13 6.240 18.942 -11.307 1.00 1.00 N ATOM 188 CA GLY A 13 7.416 19.766 -11.541 1.00 1.00 C ATOM 189 C GLY A 13 8.172 20.069 -10.248 1.00 1.00 C ATOM 190 O GLY A 13 8.035 19.351 -9.257 1.00 1.00 O ATOM 0 H GLY A 13 5.375 19.481 -11.258 1.00 1.00 H new ATOM 0 HA2 GLY A 13 8.081 19.258 -12.239 1.00 1.00 H new ATOM 0 HA3 GLY A 13 7.115 20.702 -12.012 1.00 1.00 H new ATOM 194 N VAL A 14 8.965 21.146 -10.272 1.00 1.00 N ATOM 195 CA VAL A 14 9.743 21.608 -9.129 1.00 1.00 C ATOM 196 C VAL A 14 8.811 21.832 -7.937 1.00 1.00 C ATOM 197 O VAL A 14 7.813 22.539 -8.053 1.00 1.00 O ATOM 198 CB VAL A 14 10.489 22.906 -9.471 1.00 1.00 C ATOM 199 CG1 VAL A 14 11.254 23.471 -8.265 1.00 1.00 C ATOM 200 CG2 VAL A 14 11.472 22.700 -10.632 1.00 1.00 C ATOM 0 H VAL A 14 9.083 21.727 -11.102 1.00 1.00 H new ATOM 0 HA VAL A 14 10.482 20.849 -8.873 1.00 1.00 H new ATOM 0 HB VAL A 14 9.723 23.623 -9.766 1.00 1.00 H new ATOM 0 HG11 VAL A 14 11.765 24.389 -8.556 1.00 1.00 H new ATOM 0 HG12 VAL A 14 10.553 23.686 -7.458 1.00 1.00 H new ATOM 0 HG13 VAL A 14 11.987 22.740 -7.924 1.00 1.00 H new ATOM 0 HG21 VAL A 14 11.983 23.639 -10.847 1.00 1.00 H new ATOM 0 HG22 VAL A 14 12.206 21.942 -10.357 1.00 1.00 H new ATOM 0 HG23 VAL A 14 10.926 22.372 -11.517 1.00 1.00 H new ATOM 210 N CYS A 15 9.143 21.228 -6.800 1.00 1.00 N ATOM 211 CA CYS A 15 8.311 21.238 -5.600 1.00 1.00 C ATOM 212 C CYS A 15 8.390 22.572 -4.871 1.00 1.00 C ATOM 213 O CYS A 15 7.429 22.971 -4.225 1.00 1.00 O ATOM 214 CB CYS A 15 8.694 20.111 -4.637 1.00 1.00 C ATOM 215 SG CYS A 15 9.941 20.547 -3.403 1.00 1.00 S ATOM 0 H CYS A 15 10.013 20.709 -6.684 1.00 1.00 H new ATOM 0 HA CYS A 15 7.286 21.081 -5.936 1.00 1.00 H new ATOM 0 HB2 CYS A 15 7.795 19.775 -4.120 1.00 1.00 H new ATOM 0 HB3 CYS A 15 9.061 19.266 -5.219 1.00 1.00 H new ATOM 220 N GLY A 16 9.561 23.215 -4.867 1.00 1.00 N ATOM 221 CA GLY A 16 9.790 24.460 -4.146 1.00 1.00 C ATOM 222 C GLY A 16 9.798 24.326 -2.614 1.00 1.00 C ATOM 223 O GLY A 16 10.590 24.995 -1.955 1.00 1.00 O ATOM 0 H GLY A 16 10.382 22.879 -5.371 1.00 1.00 H new ATOM 0 HA2 GLY A 16 10.745 24.878 -4.465 1.00 1.00 H new ATOM 0 HA3 GLY A 16 9.018 25.175 -4.430 1.00 1.00 H new ATOM 227 N ASN A 17 8.926 23.496 -2.026 1.00 1.00 N ATOM 228 CA ASN A 17 8.693 23.464 -0.587 1.00 1.00 C ATOM 229 C ASN A 17 7.847 22.257 -0.160 1.00 1.00 C ATOM 230 O ASN A 17 6.771 22.009 -0.706 1.00 1.00 O ATOM 231 CB ASN A 17 7.982 24.756 -0.162 1.00 1.00 C ATOM 232 CG ASN A 17 7.625 24.714 1.317 1.00 1.00 C ATOM 233 OD1 ASN A 17 6.492 24.416 1.677 1.00 1.00 O ATOM 234 ND2 ASN A 17 8.595 24.970 2.190 1.00 1.00 N ATOM 0 H ASN A 17 8.361 22.825 -2.546 1.00 1.00 H new ATOM 0 HA ASN A 17 9.663 23.376 -0.097 1.00 1.00 H new ATOM 0 HB2 ASN A 17 8.625 25.613 -0.361 1.00 1.00 H new ATOM 0 HB3 ASN A 17 7.078 24.891 -0.755 1.00 1.00 H new ATOM 0 HD21 ASN A 17 8.406 24.921 3.191 1.00 1.00 H new ATOM 0 HD22 ASN A 17 9.528 25.215 1.858 1.00 1.00 H new ATOM 241 N ASN A 18 8.323 21.541 0.867 1.00 1.00 N ATOM 242 CA ASN A 18 7.671 20.391 1.472 1.00 1.00 C ATOM 243 C ASN A 18 6.209 20.643 1.823 1.00 1.00 C ATOM 244 O ASN A 18 5.332 19.878 1.445 1.00 1.00 O ATOM 245 CB ASN A 18 8.417 20.029 2.759 1.00 1.00 C ATOM 246 CG ASN A 18 7.839 18.747 3.333 1.00 1.00 C ATOM 247 OD1 ASN A 18 6.833 18.762 4.038 1.00 1.00 O ATOM 248 ND2 ASN A 18 8.431 17.611 2.991 1.00 1.00 N ATOM 0 H ASN A 18 9.213 21.764 1.313 1.00 1.00 H new ATOM 0 HA ASN A 18 7.697 19.585 0.739 1.00 1.00 H new ATOM 0 HB2 ASN A 18 9.480 19.902 2.553 1.00 1.00 H new ATOM 0 HB3 ASN A 18 8.328 20.838 3.484 1.00 1.00 H new ATOM 0 HD21 ASN A 18 8.052 16.721 3.314 1.00 1.00 H new ATOM 0 HD22 ASN A 18 9.265 17.627 2.404 1.00 1.00 H new ATOM 255 N ASN A 19 5.978 21.667 2.634 1.00 1.00 N ATOM 256 CA ASN A 19 4.669 21.983 3.196 1.00 1.00 C ATOM 257 C ASN A 19 3.638 22.328 2.116 1.00 1.00 C ATOM 258 O ASN A 19 2.521 21.814 2.144 1.00 1.00 O ATOM 259 CB ASN A 19 4.772 23.103 4.234 1.00 1.00 C ATOM 260 CG ASN A 19 3.396 23.392 4.827 1.00 1.00 C ATOM 261 OD1 ASN A 19 2.895 22.619 5.636 1.00 1.00 O ATOM 262 ND2 ASN A 19 2.768 24.492 4.423 1.00 1.00 N ATOM 0 H ASN A 19 6.709 22.315 2.926 1.00 1.00 H new ATOM 0 HA ASN A 19 4.314 21.082 3.697 1.00 1.00 H new ATOM 0 HB2 ASN A 19 5.465 22.815 5.025 1.00 1.00 H new ATOM 0 HB3 ASN A 19 5.174 24.004 3.771 1.00 1.00 H new ATOM 0 HD21 ASN A 19 1.841 24.713 4.788 1.00 1.00 H new ATOM 0 HD22 ASN A 19 3.213 25.115 3.748 1.00 1.00 H new ATOM 269 N ALA A 20 3.992 23.186 1.155 1.00 1.00 N ATOM 270 CA ALA A 20 3.093 23.461 0.037 1.00 1.00 C ATOM 271 C ALA A 20 2.770 22.155 -0.681 1.00 1.00 C ATOM 272 O ALA A 20 1.600 21.853 -0.917 1.00 1.00 O ATOM 273 CB ALA A 20 3.700 24.458 -0.949 1.00 1.00 C ATOM 0 H ALA A 20 4.877 23.692 1.129 1.00 1.00 H new ATOM 0 HA ALA A 20 2.182 23.907 0.436 1.00 1.00 H new ATOM 0 HB1 ALA A 20 3.000 24.635 -1.765 1.00 1.00 H new ATOM 0 HB2 ALA A 20 3.905 25.398 -0.436 1.00 1.00 H new ATOM 0 HB3 ALA A 20 4.629 24.053 -1.350 1.00 1.00 H new ATOM 279 N CYS A 21 3.812 21.380 -1.010 1.00 1.00 N ATOM 280 CA CYS A 21 3.635 20.084 -1.646 1.00 1.00 C ATOM 281 C CYS A 21 2.639 19.229 -0.859 1.00 1.00 C ATOM 282 O CYS A 21 1.679 18.715 -1.424 1.00 1.00 O ATOM 283 CB CYS A 21 4.969 19.346 -1.783 1.00 1.00 C ATOM 284 SG CYS A 21 4.792 17.548 -1.888 1.00 1.00 S ATOM 0 H CYS A 21 4.785 21.636 -0.843 1.00 1.00 H new ATOM 0 HA CYS A 21 3.238 20.258 -2.646 1.00 1.00 H new ATOM 0 HB2 CYS A 21 5.484 19.705 -2.674 1.00 1.00 H new ATOM 0 HB3 CYS A 21 5.600 19.592 -0.929 1.00 1.00 H new ATOM 289 N LYS A 22 2.878 19.090 0.445 1.00 1.00 N ATOM 290 CA LYS A 22 2.070 18.330 1.385 1.00 1.00 C ATOM 291 C LYS A 22 0.609 18.733 1.270 1.00 1.00 C ATOM 292 O LYS A 22 -0.260 17.890 1.033 1.00 1.00 O ATOM 293 CB LYS A 22 2.625 18.571 2.797 1.00 1.00 C ATOM 294 CG LYS A 22 1.867 17.831 3.908 1.00 1.00 C ATOM 295 CD LYS A 22 2.594 17.902 5.267 1.00 1.00 C ATOM 296 CE LYS A 22 3.721 16.873 5.492 1.00 1.00 C ATOM 297 NZ LYS A 22 4.856 17.029 4.559 1.00 1.00 N ATOM 0 H LYS A 22 3.683 19.529 0.892 1.00 1.00 H new ATOM 0 HA LYS A 22 2.120 17.264 1.163 1.00 1.00 H new ATOM 0 HB2 LYS A 22 3.671 18.265 2.821 1.00 1.00 H new ATOM 0 HB3 LYS A 22 2.601 19.640 3.007 1.00 1.00 H new ATOM 0 HG2 LYS A 22 0.870 18.259 4.010 1.00 1.00 H new ATOM 0 HG3 LYS A 22 1.738 16.787 3.622 1.00 1.00 H new ATOM 0 HD2 LYS A 22 3.015 18.901 5.378 1.00 1.00 H new ATOM 0 HD3 LYS A 22 1.854 17.778 6.058 1.00 1.00 H new ATOM 0 HE2 LYS A 22 4.087 16.964 6.515 1.00 1.00 H new ATOM 0 HE3 LYS A 22 3.311 15.868 5.388 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 5.591 16.329 4.787 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 4.527 16.880 3.584 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 5.250 17.987 4.649 1.00 1.00 H new ATOM 311 N ASN A 23 0.359 20.032 1.450 1.00 1.00 N ATOM 312 CA ASN A 23 -0.980 20.574 1.371 1.00 1.00 C ATOM 313 C ASN A 23 -1.584 20.189 0.025 1.00 1.00 C ATOM 314 O ASN A 23 -2.535 19.416 -0.021 1.00 1.00 O ATOM 315 CB ASN A 23 -0.948 22.096 1.576 1.00 1.00 C ATOM 316 CG ASN A 23 -2.326 22.764 1.506 1.00 1.00 C ATOM 317 OD1 ASN A 23 -3.187 22.416 0.701 1.00 1.00 O ATOM 318 ND2 ASN A 23 -2.546 23.767 2.350 1.00 1.00 N ATOM 0 H ASN A 23 1.080 20.725 1.653 1.00 1.00 H new ATOM 0 HA ASN A 23 -1.606 20.160 2.161 1.00 1.00 H new ATOM 0 HB2 ASN A 23 -0.500 22.312 2.546 1.00 1.00 H new ATOM 0 HB3 ASN A 23 -0.301 22.541 0.820 1.00 1.00 H new ATOM 0 HD21 ASN A 23 -3.439 24.259 2.335 1.00 1.00 H new ATOM 0 HD22 ASN A 23 -1.822 24.044 3.012 1.00 1.00 H new ATOM 325 N GLN A 24 -1.009 20.688 -1.072 1.00 1.00 N ATOM 326 CA GLN A 24 -1.582 20.489 -2.393 1.00 1.00 C ATOM 327 C GLN A 24 -1.821 19.007 -2.687 1.00 1.00 C ATOM 328 O GLN A 24 -2.866 18.649 -3.219 1.00 1.00 O ATOM 329 CB GLN A 24 -0.713 21.137 -3.468 1.00 1.00 C ATOM 330 CG GLN A 24 -0.838 22.668 -3.413 1.00 1.00 C ATOM 331 CD GLN A 24 -0.066 23.389 -4.515 1.00 1.00 C ATOM 332 OE1 GLN A 24 0.335 24.534 -4.341 1.00 1.00 O ATOM 333 NE2 GLN A 24 0.156 22.742 -5.656 1.00 1.00 N ATOM 0 H GLN A 24 -0.146 21.232 -1.065 1.00 1.00 H new ATOM 0 HA GLN A 24 -2.555 20.980 -2.408 1.00 1.00 H new ATOM 0 HB2 GLN A 24 0.328 20.846 -3.326 1.00 1.00 H new ATOM 0 HB3 GLN A 24 -1.013 20.777 -4.452 1.00 1.00 H new ATOM 0 HG2 GLN A 24 -1.891 22.940 -3.482 1.00 1.00 H new ATOM 0 HG3 GLN A 24 -0.482 23.018 -2.444 1.00 1.00 H new ATOM 0 HE21 GLN A 24 -0.188 21.789 -5.777 1.00 1.00 H new ATOM 0 HE22 GLN A 24 0.670 23.199 -6.410 1.00 1.00 H new ATOM 342 N CYS A 25 -0.879 18.140 -2.315 1.00 1.00 N ATOM 343 CA CYS A 25 -1.044 16.698 -2.396 1.00 1.00 C ATOM 344 C CYS A 25 -2.365 16.264 -1.757 1.00 1.00 C ATOM 345 O CYS A 25 -3.275 15.841 -2.480 1.00 1.00 O ATOM 346 CB CYS A 25 0.155 15.995 -1.761 1.00 1.00 C ATOM 347 SG CYS A 25 -0.124 14.289 -1.242 1.00 1.00 S ATOM 0 H CYS A 25 0.027 18.427 -1.946 1.00 1.00 H new ATOM 0 HA CYS A 25 -1.085 16.405 -3.445 1.00 1.00 H new ATOM 0 HB2 CYS A 25 0.980 16.009 -2.473 1.00 1.00 H new ATOM 0 HB3 CYS A 25 0.474 16.572 -0.893 1.00 1.00 H new ATOM 352 N ILE A 26 -2.483 16.391 -0.429 1.00 1.00 N ATOM 353 CA ILE A 26 -3.628 15.846 0.310 1.00 1.00 C ATOM 354 C ILE A 26 -4.903 16.676 0.105 1.00 1.00 C ATOM 355 O ILE A 26 -6.005 16.258 0.478 1.00 1.00 O ATOM 356 CB ILE A 26 -3.272 15.662 1.798 1.00 1.00 C ATOM 357 CG1 ILE A 26 -3.222 16.997 2.562 1.00 1.00 C ATOM 358 CG2 ILE A 26 -1.951 14.891 1.926 1.00 1.00 C ATOM 359 CD1 ILE A 26 -2.718 16.843 4.000 1.00 1.00 C ATOM 0 H ILE A 26 -1.797 16.868 0.156 1.00 1.00 H new ATOM 0 HA ILE A 26 -3.852 14.861 -0.098 1.00 1.00 H new ATOM 0 HB ILE A 26 -4.068 15.079 2.262 1.00 1.00 H new ATOM 0 HG12 ILE A 26 -2.574 17.691 2.028 1.00 1.00 H new ATOM 0 HG13 ILE A 26 -4.218 17.439 2.577 1.00 1.00 H new ATOM 0 HG21 ILE A 26 -1.705 14.764 2.980 1.00 1.00 H new ATOM 0 HG22 ILE A 26 -2.054 13.912 1.457 1.00 1.00 H new ATOM 0 HG23 ILE A 26 -1.155 15.448 1.432 1.00 1.00 H new ATOM 0 HD11 ILE A 26 -2.705 17.818 4.487 1.00 1.00 H new ATOM 0 HD12 ILE A 26 -3.380 16.172 4.548 1.00 1.00 H new ATOM 0 HD13 ILE A 26 -1.710 16.429 3.990 1.00 1.00 H new ATOM 371 N ASN A 27 -4.748 17.863 -0.479 1.00 1.00 N ATOM 372 CA ASN A 27 -5.818 18.797 -0.776 1.00 1.00 C ATOM 373 C ASN A 27 -6.434 18.462 -2.136 1.00 1.00 C ATOM 374 O ASN A 27 -7.609 18.099 -2.194 1.00 1.00 O ATOM 375 CB ASN A 27 -5.234 20.207 -0.695 1.00 1.00 C ATOM 376 CG ASN A 27 -6.240 21.336 -0.846 1.00 1.00 C ATOM 377 OD1 ASN A 27 -7.367 21.139 -1.284 1.00 1.00 O ATOM 378 ND2 ASN A 27 -5.818 22.540 -0.471 1.00 1.00 N ATOM 0 H ASN A 27 -3.833 18.209 -0.768 1.00 1.00 H new ATOM 0 HA ASN A 27 -6.635 18.729 -0.057 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -4.729 20.319 0.264 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -4.475 20.313 -1.470 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -6.441 23.344 -0.543 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -4.871 22.659 -0.112 1.00 1.00 H new ATOM 385 N LEU A 28 -5.647 18.508 -3.216 1.00 1.00 N ATOM 386 CA LEU A 28 -6.138 18.273 -4.569 1.00 1.00 C ATOM 387 C LEU A 28 -6.517 16.804 -4.754 1.00 1.00 C ATOM 388 O LEU A 28 -7.607 16.525 -5.248 1.00 1.00 O ATOM 389 CB LEU A 28 -5.103 18.700 -5.622 1.00 1.00 C ATOM 390 CG LEU A 28 -5.119 20.204 -5.949 1.00 1.00 C ATOM 391 CD1 LEU A 28 -4.850 21.100 -4.735 1.00 1.00 C ATOM 392 CD2 LEU A 28 -4.062 20.487 -7.024 1.00 1.00 C ATOM 0 H LEU A 28 -4.648 18.710 -3.171 1.00 1.00 H new ATOM 0 HA LEU A 28 -7.029 18.884 -4.711 1.00 1.00 H new ATOM 0 HB2 LEU A 28 -4.108 18.427 -5.269 1.00 1.00 H new ATOM 0 HB3 LEU A 28 -5.281 18.138 -6.539 1.00 1.00 H new ATOM 0 HG LEU A 28 -6.124 20.443 -6.298 1.00 1.00 H new ATOM 0 HD11 LEU A 28 -4.877 22.146 -5.042 1.00 1.00 H new ATOM 0 HD12 LEU A 28 -5.613 20.924 -3.977 1.00 1.00 H new ATOM 0 HD13 LEU A 28 -3.868 20.868 -4.322 1.00 1.00 H new ATOM 0 HD21 LEU A 28 -4.063 21.550 -7.265 1.00 1.00 H new ATOM 0 HD22 LEU A 28 -3.078 20.201 -6.652 1.00 1.00 H new ATOM 0 HD23 LEU A 28 -4.292 19.912 -7.921 1.00 1.00 H new ATOM 404 N GLU A 29 -5.642 15.865 -4.366 1.00 1.00 N ATOM 405 CA GLU A 29 -6.034 14.459 -4.301 1.00 1.00 C ATOM 406 C GLU A 29 -6.304 14.147 -2.831 1.00 1.00 C ATOM 407 O GLU A 29 -6.190 15.036 -1.994 1.00 1.00 O ATOM 408 CB GLU A 29 -5.048 13.520 -5.026 1.00 1.00 C ATOM 409 CG GLU A 29 -3.602 13.430 -4.514 1.00 1.00 C ATOM 410 CD GLU A 29 -2.615 14.266 -5.329 1.00 1.00 C ATOM 411 OE1 GLU A 29 -1.840 13.698 -6.100 1.00 1.00 O ATOM 412 OE2 GLU A 29 -2.640 15.614 -5.144 1.00 1.00 O ATOM 0 H GLU A 29 -4.676 16.053 -4.098 1.00 1.00 H new ATOM 0 HA GLU A 29 -6.949 14.272 -4.863 1.00 1.00 H new ATOM 0 HB2 GLU A 29 -5.470 12.515 -5.002 1.00 1.00 H new ATOM 0 HB3 GLU A 29 -5.010 13.825 -6.072 1.00 1.00 H new ATOM 0 HG2 GLU A 29 -3.572 13.757 -3.475 1.00 1.00 H new ATOM 0 HG3 GLU A 29 -3.283 12.388 -4.530 1.00 1.00 H new ATOM 420 N LYS A 30 -6.758 12.940 -2.495 1.00 1.00 N ATOM 421 CA LYS A 30 -7.181 12.582 -1.137 1.00 1.00 C ATOM 422 C LYS A 30 -6.124 11.773 -0.384 1.00 1.00 C ATOM 423 O LYS A 30 -6.410 11.190 0.661 1.00 1.00 O ATOM 424 CB LYS A 30 -8.582 11.961 -1.163 1.00 1.00 C ATOM 425 CG LYS A 30 -9.627 13.058 -1.434 1.00 1.00 C ATOM 426 CD LYS A 30 -9.849 13.980 -0.213 1.00 1.00 C ATOM 427 CE LYS A 30 -9.773 15.483 -0.542 1.00 1.00 C ATOM 428 NZ LYS A 30 -8.398 15.980 -0.765 1.00 1.00 N ATOM 0 H LYS A 30 -6.844 12.174 -3.163 1.00 1.00 H new ATOM 0 HA LYS A 30 -7.267 13.492 -0.543 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -8.637 11.194 -1.935 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -8.792 11.472 -0.212 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -9.306 13.659 -2.285 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -10.573 12.593 -1.711 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -10.825 13.762 0.221 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -9.103 13.746 0.546 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -10.369 15.680 -1.433 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -10.224 16.047 0.274 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -8.435 16.960 -1.112 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -7.868 15.949 0.130 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -7.922 15.381 -1.470 1.00 1.00 H new ATOM 442 N ALA A 31 -4.906 11.735 -0.928 1.00 1.00 N ATOM 443 CA ALA A 31 -3.702 11.216 -0.297 1.00 1.00 C ATOM 444 C ALA A 31 -3.609 11.536 1.197 1.00 1.00 C ATOM 445 O ALA A 31 -4.260 12.454 1.700 1.00 1.00 O ATOM 446 CB ALA A 31 -2.515 11.847 -1.009 1.00 1.00 C ATOM 0 H ALA A 31 -4.729 12.085 -1.870 1.00 1.00 H new ATOM 0 HA ALA A 31 -3.717 10.129 -0.379 1.00 1.00 H new ATOM 0 HB1 ALA A 31 -1.589 11.483 -0.565 1.00 1.00 H new ATOM 0 HB2 ALA A 31 -2.540 11.580 -2.065 1.00 1.00 H new ATOM 0 HB3 ALA A 31 -2.564 12.931 -0.908 1.00 1.00 H new ATOM 452 N ARG A 32 -2.825 10.737 1.919 1.00 1.00 N ATOM 453 CA ARG A 32 -2.708 10.818 3.366 1.00 1.00 C ATOM 454 C ARG A 32 -1.519 11.692 3.743 1.00 1.00 C ATOM 455 O ARG A 32 -1.665 12.588 4.571 1.00 1.00 O ATOM 456 CB ARG A 32 -2.606 9.406 3.959 1.00 1.00 C ATOM 457 CG ARG A 32 -3.944 8.787 4.415 1.00 1.00 C ATOM 458 CD ARG A 32 -5.109 8.730 3.405 1.00 1.00 C ATOM 459 NE ARG A 32 -5.664 10.044 3.048 1.00 1.00 N ATOM 460 CZ ARG A 32 -6.235 10.944 3.861 1.00 1.00 C ATOM 461 NH1 ARG A 32 -6.623 10.596 5.091 1.00 1.00 N ATOM 462 NH2 ARG A 32 -6.383 12.197 3.423 1.00 1.00 N ATOM 0 H ARG A 32 -2.247 10.006 1.505 1.00 1.00 H new ATOM 0 HA ARG A 32 -3.599 11.285 3.786 1.00 1.00 H new ATOM 0 HB2 ARG A 32 -2.155 8.749 3.216 1.00 1.00 H new ATOM 0 HB3 ARG A 32 -1.928 9.436 4.812 1.00 1.00 H new ATOM 0 HG2 ARG A 32 -3.742 7.769 4.747 1.00 1.00 H new ATOM 0 HG3 ARG A 32 -4.287 9.344 5.287 1.00 1.00 H new ATOM 0 HD2 ARG A 32 -4.764 8.235 2.497 1.00 1.00 H new ATOM 0 HD3 ARG A 32 -5.905 8.113 3.821 1.00 1.00 H new ATOM 0 HE ARG A 32 -5.608 10.302 2.063 1.00 1.00 H new ATOM 0 HH11 ARG A 32 -6.486 9.640 5.418 1.00 1.00 H new ATOM 0 HH12 ARG A 32 -7.057 11.287 5.704 1.00 1.00 H new ATOM 0 HH21 ARG A 32 -6.064 12.451 2.488 1.00 1.00 H new ATOM 0 HH22 ARG A 32 -6.815 12.900 4.023 1.00 1.00 H new ATOM 476 N HIS A 33 -0.318 11.369 3.262 1.00 1.00 N ATOM 477 CA HIS A 33 0.822 12.274 3.372 1.00 1.00 C ATOM 478 C HIS A 33 1.172 12.848 2.004 1.00 1.00 C ATOM 479 O HIS A 33 0.721 12.344 0.979 1.00 1.00 O ATOM 480 CB HIS A 33 2.011 11.597 4.068 1.00 1.00 C ATOM 481 CG HIS A 33 1.774 11.292 5.524 1.00 1.00 C ATOM 482 ND1 HIS A 33 0.566 11.528 6.169 1.00 1.00 N ATOM 483 CD2 HIS A 33 2.606 10.783 6.490 1.00 1.00 C ATOM 484 CE1 HIS A 33 0.696 11.095 7.433 1.00 1.00 C ATOM 485 NE2 HIS A 33 1.924 10.641 7.696 1.00 1.00 N ATOM 0 H HIS A 33 -0.111 10.487 2.793 1.00 1.00 H new ATOM 0 HA HIS A 33 0.548 13.114 4.010 1.00 1.00 H new ATOM 0 HB2 HIS A 33 2.244 10.669 3.546 1.00 1.00 H new ATOM 0 HB3 HIS A 33 2.886 12.241 3.980 1.00 1.00 H new ATOM 0 HD1 HIS A 33 -0.266 11.952 5.758 1.00 1.00 H new ATOM 0 HD2 HIS A 33 3.644 10.528 6.336 1.00 1.00 H new ATOM 0 HE1 HIS A 33 -0.105 11.112 8.158 1.00 1.00 H new ATOM 493 N GLY A 34 2.019 13.874 2.009 1.00 1.00 N ATOM 494 CA GLY A 34 2.678 14.448 0.853 1.00 1.00 C ATOM 495 C GLY A 34 3.880 15.187 1.416 1.00 1.00 C ATOM 496 O GLY A 34 3.804 15.665 2.546 1.00 1.00 O ATOM 0 H GLY A 34 2.275 14.350 2.874 1.00 1.00 H new ATOM 0 HA2 GLY A 34 2.984 13.675 0.148 1.00 1.00 H new ATOM 0 HA3 GLY A 34 2.014 15.125 0.315 1.00 1.00 H new ATOM 500 N SER A 35 5.001 15.217 0.705 1.00 1.00 N ATOM 501 CA SER A 35 6.259 15.770 1.185 1.00 1.00 C ATOM 502 C SER A 35 7.175 15.845 -0.031 1.00 1.00 C ATOM 503 O SER A 35 7.050 15.042 -0.954 1.00 1.00 O ATOM 504 CB SER A 35 6.870 14.860 2.276 1.00 1.00 C ATOM 505 OG SER A 35 6.721 15.398 3.587 1.00 1.00 O ATOM 0 H SER A 35 5.060 14.848 -0.244 1.00 1.00 H new ATOM 0 HA SER A 35 6.118 16.752 1.636 1.00 1.00 H new ATOM 0 HB2 SER A 35 6.395 13.880 2.234 1.00 1.00 H new ATOM 0 HB3 SER A 35 7.929 14.710 2.067 1.00 1.00 H new ATOM 0 HG SER A 35 7.122 14.786 4.239 1.00 1.00 H new ATOM 511 N CYS A 36 8.075 16.822 -0.052 1.00 1.00 N ATOM 512 CA CYS A 36 9.005 16.983 -1.154 1.00 1.00 C ATOM 513 C CYS A 36 10.255 16.136 -0.928 1.00 1.00 C ATOM 514 O CYS A 36 10.731 16.060 0.203 1.00 1.00 O ATOM 515 CB CYS A 36 9.368 18.453 -1.310 1.00 1.00 C ATOM 516 SG CYS A 36 10.547 18.720 -2.643 1.00 1.00 S ATOM 0 H CYS A 36 8.177 17.516 0.688 1.00 1.00 H new ATOM 0 HA CYS A 36 8.530 16.640 -2.073 1.00 1.00 H new ATOM 0 HB2 CYS A 36 8.464 19.031 -1.504 1.00 1.00 H new ATOM 0 HB3 CYS A 36 9.788 18.824 -0.375 1.00 1.00 H new ATOM 521 N ASN A 37 10.786 15.522 -1.991 1.00 1.00 N ATOM 522 CA ASN A 37 12.070 14.825 -1.990 1.00 1.00 C ATOM 523 C ASN A 37 12.871 15.285 -3.209 1.00 1.00 C ATOM 524 O ASN A 37 12.274 15.715 -4.192 1.00 1.00 O ATOM 525 CB ASN A 37 11.851 13.307 -2.048 1.00 1.00 C ATOM 526 CG ASN A 37 13.175 12.594 -2.303 1.00 1.00 C ATOM 527 OD1 ASN A 37 14.146 12.825 -1.588 1.00 1.00 O ATOM 528 ND2 ASN A 37 13.265 11.816 -3.377 1.00 1.00 N ATOM 0 H ASN A 37 10.320 15.497 -2.898 1.00 1.00 H new ATOM 0 HA ASN A 37 12.615 15.056 -1.075 1.00 1.00 H new ATOM 0 HB2 ASN A 37 11.416 12.959 -1.111 1.00 1.00 H new ATOM 0 HB3 ASN A 37 11.141 13.064 -2.838 1.00 1.00 H new ATOM 0 HD21 ASN A 37 14.159 11.392 -3.626 1.00 1.00 H new ATOM 0 HD22 ASN A 37 12.440 11.643 -3.952 1.00 1.00 H new ATOM 535 N TYR A 38 14.204 15.187 -3.182 1.00 1.00 N ATOM 536 CA TYR A 38 14.990 15.454 -4.375 1.00 1.00 C ATOM 537 C TYR A 38 14.883 14.276 -5.345 1.00 1.00 C ATOM 538 O TYR A 38 15.453 13.214 -5.103 1.00 1.00 O ATOM 539 CB TYR A 38 16.448 15.790 -4.048 1.00 1.00 C ATOM 540 CG TYR A 38 17.178 16.301 -5.277 1.00 1.00 C ATOM 541 CD1 TYR A 38 17.006 17.641 -5.672 1.00 1.00 C ATOM 542 CD2 TYR A 38 17.794 15.392 -6.158 1.00 1.00 C ATOM 543 CE1 TYR A 38 17.435 18.069 -6.940 1.00 1.00 C ATOM 544 CE2 TYR A 38 18.207 15.816 -7.432 1.00 1.00 C ATOM 545 CZ TYR A 38 18.017 17.148 -7.830 1.00 1.00 C ATOM 546 OH TYR A 38 18.396 17.540 -9.079 1.00 1.00 O ATOM 0 H TYR A 38 14.748 14.929 -2.358 1.00 1.00 H new ATOM 0 HA TYR A 38 14.578 16.340 -4.858 1.00 1.00 H new ATOM 0 HB2 TYR A 38 16.483 16.543 -3.261 1.00 1.00 H new ATOM 0 HB3 TYR A 38 16.952 14.903 -3.664 1.00 1.00 H new ATOM 0 HD1 TYR A 38 16.542 18.344 -4.997 1.00 1.00 H new ATOM 0 HD2 TYR A 38 17.949 14.367 -5.854 1.00 1.00 H new ATOM 0 HE1 TYR A 38 17.318 19.103 -7.231 1.00 1.00 H new ATOM 0 HE2 TYR A 38 18.673 15.114 -8.108 1.00 1.00 H new ATOM 0 HH TYR A 38 18.780 16.777 -9.559 1.00 1.00 H new ATOM 556 N VAL A 39 14.171 14.485 -6.451 1.00 1.00 N ATOM 557 CA VAL A 39 14.090 13.600 -7.602 1.00 1.00 C ATOM 558 C VAL A 39 13.569 14.473 -8.759 1.00 1.00 C ATOM 559 O VAL A 39 13.350 15.670 -8.554 1.00 1.00 O ATOM 560 CB VAL A 39 13.280 12.332 -7.245 1.00 1.00 C ATOM 561 CG1 VAL A 39 11.883 12.644 -6.708 1.00 1.00 C ATOM 562 CG2 VAL A 39 13.171 11.315 -8.386 1.00 1.00 C ATOM 0 H VAL A 39 13.605 15.325 -6.570 1.00 1.00 H new ATOM 0 HA VAL A 39 15.043 13.180 -7.923 1.00 1.00 H new ATOM 0 HB VAL A 39 13.867 11.873 -6.450 1.00 1.00 H new ATOM 0 HG11 VAL A 39 11.366 11.713 -6.476 1.00 1.00 H new ATOM 0 HG12 VAL A 39 11.967 13.247 -5.804 1.00 1.00 H new ATOM 0 HG13 VAL A 39 11.319 13.195 -7.460 1.00 1.00 H new ATOM 0 HG21 VAL A 39 12.588 10.456 -8.053 1.00 1.00 H new ATOM 0 HG22 VAL A 39 12.679 11.779 -9.241 1.00 1.00 H new ATOM 0 HG23 VAL A 39 14.169 10.986 -8.676 1.00 1.00 H new ATOM 572 N PHE A 40 13.431 13.921 -9.971 1.00 1.00 N ATOM 573 CA PHE A 40 13.171 14.709 -11.174 1.00 1.00 C ATOM 574 C PHE A 40 11.927 15.610 -11.048 1.00 1.00 C ATOM 575 O PHE A 40 10.876 15.142 -10.603 1.00 1.00 O ATOM 576 CB PHE A 40 13.080 13.805 -12.417 1.00 1.00 C ATOM 577 CG PHE A 40 11.686 13.316 -12.769 1.00 1.00 C ATOM 578 CD1 PHE A 40 11.148 12.180 -12.138 1.00 1.00 C ATOM 579 CD2 PHE A 40 10.910 14.027 -13.706 1.00 1.00 C ATOM 580 CE1 PHE A 40 9.863 11.725 -12.483 1.00 1.00 C ATOM 581 CE2 PHE A 40 9.626 13.571 -14.052 1.00 1.00 C ATOM 582 CZ PHE A 40 9.114 12.407 -13.457 1.00 1.00 C ATOM 0 H PHE A 40 13.497 12.917 -10.141 1.00 1.00 H new ATOM 0 HA PHE A 40 14.022 15.379 -11.295 1.00 1.00 H new ATOM 0 HB2 PHE A 40 13.481 14.350 -13.271 1.00 1.00 H new ATOM 0 HB3 PHE A 40 13.722 12.938 -12.262 1.00 1.00 H new ATOM 0 HD1 PHE A 40 11.722 11.657 -11.388 1.00 1.00 H new ATOM 0 HD2 PHE A 40 11.303 14.925 -14.160 1.00 1.00 H new ATOM 0 HE1 PHE A 40 9.452 10.851 -11.999 1.00 1.00 H new ATOM 0 HE2 PHE A 40 9.035 14.115 -14.774 1.00 1.00 H new ATOM 0 HZ PHE A 40 8.143 12.035 -13.748 1.00 1.00 H new ATOM 592 N PRO A 41 11.975 16.871 -11.501 1.00 1.00 N ATOM 593 CA PRO A 41 13.076 17.476 -12.236 1.00 1.00 C ATOM 594 C PRO A 41 14.193 17.938 -11.296 1.00 1.00 C ATOM 595 O PRO A 41 15.362 17.658 -11.550 1.00 1.00 O ATOM 596 CB PRO A 41 12.435 18.629 -13.010 1.00 1.00 C ATOM 597 CG PRO A 41 11.270 19.068 -12.121 1.00 1.00 C ATOM 598 CD PRO A 41 10.818 17.755 -11.479 1.00 1.00 C ATOM 0 HA PRO A 41 13.566 16.773 -12.909 1.00 1.00 H new ATOM 0 HB2 PRO A 41 13.142 19.443 -13.172 1.00 1.00 H new ATOM 0 HB3 PRO A 41 12.089 18.307 -13.992 1.00 1.00 H new ATOM 0 HG2 PRO A 41 11.584 19.796 -11.373 1.00 1.00 H new ATOM 0 HG3 PRO A 41 10.471 19.531 -12.701 1.00 1.00 H new ATOM 0 HD2 PRO A 41 10.474 17.920 -10.458 1.00 1.00 H new ATOM 0 HD3 PRO A 41 9.985 17.319 -12.030 1.00 1.00 H new ATOM 606 N ALA A 42 13.836 18.621 -10.210 1.00 1.00 N ATOM 607 CA ALA A 42 14.766 19.126 -9.212 1.00 1.00 C ATOM 608 C ALA A 42 13.924 19.551 -8.017 1.00 1.00 C ATOM 609 O ALA A 42 13.317 20.616 -8.060 1.00 1.00 O ATOM 610 CB ALA A 42 15.572 20.304 -9.774 1.00 1.00 C ATOM 0 H ALA A 42 12.863 18.843 -9.998 1.00 1.00 H new ATOM 0 HA ALA A 42 15.491 18.365 -8.921 1.00 1.00 H new ATOM 0 HB1 ALA A 42 16.262 20.668 -9.013 1.00 1.00 H new ATOM 0 HB2 ALA A 42 16.135 19.976 -10.648 1.00 1.00 H new ATOM 0 HB3 ALA A 42 14.892 21.106 -10.061 1.00 1.00 H new ATOM 616 N HIS A 43 13.866 18.701 -6.987 1.00 1.00 N ATOM 617 CA HIS A 43 12.946 18.808 -5.859 1.00 1.00 C ATOM 618 C HIS A 43 11.548 18.495 -6.392 1.00 1.00 C ATOM 619 O HIS A 43 11.018 19.230 -7.219 1.00 1.00 O ATOM 620 CB HIS A 43 13.009 20.173 -5.153 1.00 1.00 C ATOM 621 CG HIS A 43 14.410 20.641 -4.846 1.00 1.00 C ATOM 622 ND1 HIS A 43 15.057 20.317 -3.663 1.00 1.00 N ATOM 623 CD2 HIS A 43 15.304 21.411 -5.550 1.00 1.00 C ATOM 624 CE1 HIS A 43 16.279 20.875 -3.711 1.00 1.00 C ATOM 625 NE2 HIS A 43 16.496 21.545 -4.842 1.00 1.00 N ATOM 0 H HIS A 43 14.482 17.891 -6.917 1.00 1.00 H new ATOM 0 HA HIS A 43 13.230 18.096 -5.085 1.00 1.00 H new ATOM 0 HB2 HIS A 43 12.517 20.917 -5.779 1.00 1.00 H new ATOM 0 HB3 HIS A 43 12.444 20.116 -4.223 1.00 1.00 H new ATOM 0 HD2 HIS A 43 15.110 21.851 -6.517 1.00 1.00 H new ATOM 0 HE1 HIS A 43 17.007 20.789 -2.918 1.00 1.00 H new ATOM 0 HE2 HIS A 43 17.341 22.042 -5.124 1.00 1.00 H new ATOM 633 N LYS A 44 10.948 17.398 -5.946 1.00 1.00 N ATOM 634 CA LYS A 44 9.697 16.887 -6.478 1.00 1.00 C ATOM 635 C LYS A 44 8.744 16.582 -5.335 1.00 1.00 C ATOM 636 O LYS A 44 9.143 16.011 -4.320 1.00 1.00 O ATOM 637 CB LYS A 44 9.946 15.624 -7.289 1.00 1.00 C ATOM 638 CG LYS A 44 8.775 15.338 -8.231 1.00 1.00 C ATOM 639 CD LYS A 44 8.858 13.893 -8.728 1.00 1.00 C ATOM 640 CE LYS A 44 7.905 13.659 -9.896 1.00 1.00 C ATOM 641 NZ LYS A 44 8.302 14.393 -11.108 1.00 1.00 N ATOM 0 H LYS A 44 11.328 16.829 -5.189 1.00 1.00 H new ATOM 0 HA LYS A 44 9.255 17.642 -7.129 1.00 1.00 H new ATOM 0 HB2 LYS A 44 10.864 15.733 -7.867 1.00 1.00 H new ATOM 0 HB3 LYS A 44 10.091 14.778 -6.617 1.00 1.00 H new ATOM 0 HG2 LYS A 44 7.830 15.501 -7.713 1.00 1.00 H new ATOM 0 HG3 LYS A 44 8.798 16.026 -9.076 1.00 1.00 H new ATOM 0 HD2 LYS A 44 9.879 13.669 -9.037 1.00 1.00 H new ATOM 0 HD3 LYS A 44 8.615 13.210 -7.914 1.00 1.00 H new ATOM 0 HE2 LYS A 44 7.865 12.593 -10.119 1.00 1.00 H new ATOM 0 HE3 LYS A 44 6.899 13.962 -9.605 1.00 1.00 H new ATOM 0 HZ1 LYS A 44 7.853 13.959 -11.939 1.00 1.00 H new ATOM 0 HZ2 LYS A 44 7.998 15.385 -11.028 1.00 1.00 H new ATOM 0 HZ3 LYS A 44 9.336 14.355 -11.214 1.00 1.00 H new ATOM 655 N CYS A 45 7.479 16.949 -5.528 1.00 1.00 N ATOM 656 CA CYS A 45 6.428 16.658 -4.577 1.00 1.00 C ATOM 657 C CYS A 45 6.045 15.181 -4.642 1.00 1.00 C ATOM 658 O CYS A 45 5.441 14.744 -5.623 1.00 1.00 O ATOM 659 CB CYS A 45 5.215 17.534 -4.879 1.00 1.00 C ATOM 660 SG CYS A 45 3.859 17.258 -3.722 1.00 1.00 S ATOM 0 H CYS A 45 7.161 17.458 -6.353 1.00 1.00 H new ATOM 0 HA CYS A 45 6.786 16.873 -3.570 1.00 1.00 H new ATOM 0 HB2 CYS A 45 5.510 18.583 -4.844 1.00 1.00 H new ATOM 0 HB3 CYS A 45 4.870 17.334 -5.893 1.00 1.00 H new ATOM 665 N ILE A 46 6.396 14.413 -3.609 1.00 1.00 N ATOM 666 CA ILE A 46 5.924 13.048 -3.451 1.00 1.00 C ATOM 667 C ILE A 46 4.586 13.127 -2.727 1.00 1.00 C ATOM 668 O ILE A 46 4.440 13.905 -1.782 1.00 1.00 O ATOM 669 CB ILE A 46 6.941 12.209 -2.657 1.00 1.00 C ATOM 670 CG1 ILE A 46 8.364 12.300 -3.234 1.00 1.00 C ATOM 671 CG2 ILE A 46 6.482 10.746 -2.564 1.00 1.00 C ATOM 672 CD1 ILE A 46 8.468 11.904 -4.711 1.00 1.00 C ATOM 0 H ILE A 46 7.016 14.726 -2.862 1.00 1.00 H new ATOM 0 HA ILE A 46 5.806 12.559 -4.418 1.00 1.00 H new ATOM 0 HB ILE A 46 6.983 12.630 -1.652 1.00 1.00 H new ATOM 0 HG12 ILE A 46 8.727 13.321 -3.116 1.00 1.00 H new ATOM 0 HG13 ILE A 46 9.023 11.658 -2.650 1.00 1.00 H new ATOM 0 HG21 ILE A 46 7.215 10.170 -1.999 1.00 1.00 H new ATOM 0 HG22 ILE A 46 5.517 10.699 -2.060 1.00 1.00 H new ATOM 0 HG23 ILE A 46 6.388 10.330 -3.567 1.00 1.00 H new ATOM 0 HD11 ILE A 46 9.503 11.996 -5.040 1.00 1.00 H new ATOM 0 HD12 ILE A 46 8.138 10.873 -4.835 1.00 1.00 H new ATOM 0 HD13 ILE A 46 7.837 12.562 -5.309 1.00 1.00 H new ATOM 684 N CYS A 47 3.613 12.332 -3.173 1.00 1.00 N ATOM 685 CA CYS A 47 2.292 12.244 -2.556 1.00 1.00 C ATOM 686 C CYS A 47 2.079 10.783 -2.145 1.00 1.00 C ATOM 687 O CYS A 47 2.524 9.894 -2.864 1.00 1.00 O ATOM 688 CB CYS A 47 1.277 12.800 -3.553 1.00 1.00 C ATOM 689 SG CYS A 47 -0.381 13.169 -2.968 1.00 1.00 S ATOM 0 H CYS A 47 3.723 11.723 -3.984 1.00 1.00 H new ATOM 0 HA CYS A 47 2.179 12.838 -1.649 1.00 1.00 H new ATOM 0 HB2 CYS A 47 1.692 13.716 -3.974 1.00 1.00 H new ATOM 0 HB3 CYS A 47 1.189 12.085 -4.371 1.00 1.00 H new ATOM 694 N TYR A 48 1.493 10.513 -0.974 1.00 1.00 N ATOM 695 CA TYR A 48 1.470 9.179 -0.374 1.00 1.00 C ATOM 696 C TYR A 48 0.038 8.715 -0.099 1.00 1.00 C ATOM 697 O TYR A 48 -0.666 9.337 0.705 1.00 1.00 O ATOM 698 CB TYR A 48 2.242 9.194 0.954 1.00 1.00 C ATOM 699 CG TYR A 48 3.714 9.577 0.922 1.00 1.00 C ATOM 700 CD1 TYR A 48 4.085 10.902 0.637 1.00 1.00 C ATOM 701 CD2 TYR A 48 4.692 8.682 1.399 1.00 1.00 C ATOM 702 CE1 TYR A 48 5.419 11.318 0.757 1.00 1.00 C ATOM 703 CE2 TYR A 48 6.025 9.103 1.553 1.00 1.00 C ATOM 704 CZ TYR A 48 6.390 10.420 1.222 1.00 1.00 C ATOM 705 OH TYR A 48 7.680 10.839 1.357 1.00 1.00 O ATOM 0 H TYR A 48 1.018 11.221 -0.413 1.00 1.00 H new ATOM 0 HA TYR A 48 1.935 8.491 -1.080 1.00 1.00 H new ATOM 0 HB2 TYR A 48 1.733 9.883 1.628 1.00 1.00 H new ATOM 0 HB3 TYR A 48 2.165 8.200 1.396 1.00 1.00 H new ATOM 0 HD1 TYR A 48 3.333 11.610 0.321 1.00 1.00 H new ATOM 0 HD2 TYR A 48 4.417 7.668 1.648 1.00 1.00 H new ATOM 0 HE1 TYR A 48 5.697 12.327 0.492 1.00 1.00 H new ATOM 0 HE2 TYR A 48 6.769 8.414 1.926 1.00 1.00 H new ATOM 0 HH TYR A 48 8.231 10.100 1.691 1.00 1.00 H new ATOM 715 N PHE A 49 -0.383 7.605 -0.719 1.00 1.00 N ATOM 716 CA PHE A 49 -1.675 6.974 -0.469 1.00 1.00 C ATOM 717 C PHE A 49 -1.451 5.636 0.253 1.00 1.00 C ATOM 718 O PHE A 49 -0.529 4.913 -0.125 1.00 1.00 O ATOM 719 CB PHE A 49 -2.438 6.725 -1.781 1.00 1.00 C ATOM 720 CG PHE A 49 -2.042 7.540 -3.004 1.00 1.00 C ATOM 721 CD1 PHE A 49 -1.921 8.937 -2.912 1.00 1.00 C ATOM 722 CD2 PHE A 49 -1.925 6.918 -4.263 1.00 1.00 C ATOM 723 CE1 PHE A 49 -1.660 9.707 -4.055 1.00 1.00 C ATOM 724 CE2 PHE A 49 -1.699 7.693 -5.416 1.00 1.00 C ATOM 725 CZ PHE A 49 -1.575 9.090 -5.312 1.00 1.00 C ATOM 0 H PHE A 49 0.177 7.117 -1.418 1.00 1.00 H new ATOM 0 HA PHE A 49 -2.272 7.644 0.150 1.00 1.00 H new ATOM 0 HB2 PHE A 49 -2.332 5.670 -2.034 1.00 1.00 H new ATOM 0 HB3 PHE A 49 -3.497 6.902 -1.590 1.00 1.00 H new ATOM 0 HD1 PHE A 49 -2.030 9.422 -1.953 1.00 1.00 H new ATOM 0 HD2 PHE A 49 -2.009 5.844 -4.343 1.00 1.00 H new ATOM 0 HE1 PHE A 49 -1.524 10.775 -3.967 1.00 1.00 H new ATOM 0 HE2 PHE A 49 -1.621 7.215 -6.381 1.00 1.00 H new ATOM 0 HZ PHE A 49 -1.415 9.687 -6.198 1.00 1.00 H new ATOM 735 N PRO A 50 -2.277 5.272 1.249 1.00 1.00 N ATOM 736 CA PRO A 50 -2.166 4.030 2.002 1.00 1.00 C ATOM 737 C PRO A 50 -2.588 2.838 1.144 1.00 1.00 C ATOM 738 O PRO A 50 -3.659 2.258 1.305 1.00 1.00 O ATOM 739 CB PRO A 50 -3.059 4.217 3.226 1.00 1.00 C ATOM 740 CG PRO A 50 -4.156 5.142 2.703 1.00 1.00 C ATOM 741 CD PRO A 50 -3.381 6.061 1.758 1.00 1.00 C ATOM 0 HA PRO A 50 -1.141 3.817 2.305 1.00 1.00 H new ATOM 0 HB2 PRO A 50 -3.464 3.269 3.581 1.00 1.00 H new ATOM 0 HB3 PRO A 50 -2.516 4.663 4.059 1.00 1.00 H new ATOM 0 HG2 PRO A 50 -4.940 4.591 2.183 1.00 1.00 H new ATOM 0 HG3 PRO A 50 -4.637 5.698 3.507 1.00 1.00 H new ATOM 0 HD2 PRO A 50 -4.017 6.411 0.945 1.00 1.00 H new ATOM 0 HD3 PRO A 50 -3.019 6.945 2.283 1.00 1.00 H new ATOM 749 N CYS A 51 -1.712 2.460 0.223 1.00 1.00 N ATOM 750 CA CYS A 51 -1.923 1.419 -0.774 1.00 1.00 C ATOM 751 C CYS A 51 -1.843 0.025 -0.138 1.00 1.00 C ATOM 752 O CYS A 51 -1.043 -0.808 -0.563 1.00 1.00 O ATOM 753 CB CYS A 51 -0.900 1.632 -1.896 1.00 1.00 C ATOM 754 SG CYS A 51 0.825 1.346 -1.439 1.00 1.00 S ATOM 755 OXT CYS A 51 -2.672 -0.211 0.917 1.00 0.00 O ATOM 0 H CYS A 51 -0.791 2.892 0.147 1.00 1.00 H new ATOM 0 HA CYS A 51 -2.925 1.483 -1.199 1.00 1.00 H new ATOM 0 HB2 CYS A 51 -1.153 0.971 -2.725 1.00 1.00 H new ATOM 0 HB3 CYS A 51 -0.996 2.654 -2.263 1.00 1.00 H new