USER MOD reduce.3.24.130724 H: found=0, std=0, add=346, rem=0, adj=11 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= 1.87 K(o=4.8,f=-7.3!) USER MOD Set 1.2: A 22 LYS NZ :NH3+ 148:sc= 2.23 (180deg=0.458) USER MOD Set 1.3: A 35 SER OG : rot 180:sc= 0.737 USER MOD Set 2.1: A 23 ASN : amide:sc= 0.575 K(o=1.2,f=-2) USER MOD Set 2.2: A 27 ASN : amide:sc= 0.625 K(o=1.2,f=-2!) USER MOD Single : A 8 SER OG : rot 160:sc= 1.37 USER MOD Single : A 10 THR OG1 : rot -103:sc= 1.44 USER MOD Single : A 12 SER OG : rot 67:sc= 0.811 USER MOD Single : A 17 ASN : amide:sc= 0.9 K(o=0.9,f=-6.7!) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN :FLIP amide:sc= -0.295 F(o=-1.1,f=-0.29) USER MOD Single : A 30 LYS NZ :NH3+ -136:sc= 2.97 (180deg=-1.72) USER MOD Single : A 33 HIS : no HD1:sc= -0.498 K(o=-0.5,f=-3.1!) USER MOD Single : A 37 ASN : amide:sc= 1.06 K(o=1.1,f=-0.0036) USER MOD Single : A 38 TYR OH : rot -34:sc= 0.875 USER MOD Single : A 43 HIS : no HE2:sc= 0.204 K(o=0.2,f=-2.4!) USER MOD Single : A 44 LYS NZ :NH3+ -124:sc= 2.62 (180deg=0.0346) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 37 N LEU A 3 1.805 2.531 3.098 1.00 1.00 N ATOM 38 CA LEU A 3 1.674 3.491 2.014 1.00 1.00 C ATOM 39 C LEU A 3 2.163 2.921 0.675 1.00 1.00 C ATOM 40 O LEU A 3 2.952 1.975 0.639 1.00 1.00 O ATOM 41 CB LEU A 3 2.490 4.750 2.317 1.00 1.00 C ATOM 42 CG LEU A 3 2.018 5.582 3.521 1.00 1.00 C ATOM 43 CD1 LEU A 3 3.135 6.559 3.908 1.00 1.00 C ATOM 44 CD2 LEU A 3 0.750 6.376 3.195 1.00 1.00 C ATOM 0 HA LEU A 3 0.613 3.727 1.934 1.00 1.00 H new ATOM 0 HB2 LEU A 3 3.526 4.456 2.487 1.00 1.00 H new ATOM 0 HB3 LEU A 3 2.480 5.388 1.433 1.00 1.00 H new ATOM 0 HG LEU A 3 1.789 4.903 4.342 1.00 1.00 H new ATOM 0 HD11 LEU A 3 2.816 7.157 4.761 1.00 1.00 H new ATOM 0 HD12 LEU A 3 4.032 6.000 4.173 1.00 1.00 H new ATOM 0 HD13 LEU A 3 3.352 7.216 3.066 1.00 1.00 H new ATOM 0 HD21 LEU A 3 0.446 6.952 4.069 1.00 1.00 H new ATOM 0 HD22 LEU A 3 0.949 7.054 2.365 1.00 1.00 H new ATOM 0 HD23 LEU A 3 -0.049 5.688 2.918 1.00 1.00 H new ATOM 56 N CYS A 4 1.681 3.502 -0.423 1.00 1.00 N ATOM 57 CA CYS A 4 2.196 3.308 -1.777 1.00 1.00 C ATOM 58 C CYS A 4 2.558 4.710 -2.256 1.00 1.00 C ATOM 59 O CYS A 4 1.811 5.652 -1.982 1.00 1.00 O ATOM 60 CB CYS A 4 1.179 2.672 -2.733 1.00 1.00 C ATOM 61 SG CYS A 4 0.937 0.883 -2.570 1.00 1.00 S ATOM 0 H CYS A 4 0.890 4.146 -0.392 1.00 1.00 H new ATOM 0 HA CYS A 4 3.039 2.617 -1.765 1.00 1.00 H new ATOM 0 HB2 CYS A 4 0.217 3.163 -2.585 1.00 1.00 H new ATOM 0 HB3 CYS A 4 1.491 2.884 -3.756 1.00 1.00 H new ATOM 66 N GLU A 5 3.714 4.851 -2.903 1.00 1.00 N ATOM 67 CA GLU A 5 4.301 6.128 -3.279 1.00 1.00 C ATOM 68 C GLU A 5 3.947 6.448 -4.732 1.00 1.00 C ATOM 69 O GLU A 5 4.012 5.562 -5.582 1.00 1.00 O ATOM 70 CB GLU A 5 5.834 6.084 -3.116 1.00 1.00 C ATOM 71 CG GLU A 5 6.345 5.239 -1.934 1.00 1.00 C ATOM 72 CD GLU A 5 6.630 3.794 -2.337 1.00 1.00 C ATOM 73 OE1 GLU A 5 5.694 3.011 -2.486 1.00 1.00 O ATOM 74 OE2 GLU A 5 7.937 3.466 -2.522 1.00 1.00 O ATOM 0 H GLU A 5 4.282 4.053 -3.187 1.00 1.00 H new ATOM 0 HA GLU A 5 3.901 6.904 -2.627 1.00 1.00 H new ATOM 0 HB2 GLU A 5 6.270 5.694 -4.036 1.00 1.00 H new ATOM 0 HB3 GLU A 5 6.200 7.104 -2.997 1.00 1.00 H new ATOM 0 HG2 GLU A 5 7.254 5.689 -1.535 1.00 1.00 H new ATOM 0 HG3 GLU A 5 5.605 5.252 -1.134 1.00 1.00 H new ATOM 82 N ARG A 6 3.586 7.698 -5.027 1.00 1.00 N ATOM 83 CA ARG A 6 3.436 8.200 -6.385 1.00 1.00 C ATOM 84 C ARG A 6 4.072 9.583 -6.492 1.00 1.00 C ATOM 85 O ARG A 6 4.187 10.282 -5.485 1.00 1.00 O ATOM 86 CB ARG A 6 1.953 8.402 -6.725 1.00 1.00 C ATOM 87 CG ARG A 6 1.174 7.122 -7.057 1.00 1.00 C ATOM 88 CD ARG A 6 -0.286 7.450 -7.422 1.00 1.00 C ATOM 89 NE ARG A 6 -0.357 8.644 -8.287 1.00 1.00 N ATOM 90 CZ ARG A 6 -0.911 9.810 -7.920 1.00 1.00 C ATOM 91 NH1 ARG A 6 -2.062 9.818 -7.244 1.00 1.00 N ATOM 92 NH2 ARG A 6 -0.291 10.959 -8.200 1.00 1.00 N ATOM 0 H ARG A 6 3.387 8.399 -4.313 1.00 1.00 H new ATOM 0 HA ARG A 6 3.902 7.477 -7.054 1.00 1.00 H new ATOM 0 HB2 ARG A 6 1.468 8.894 -5.882 1.00 1.00 H new ATOM 0 HB3 ARG A 6 1.882 9.081 -7.574 1.00 1.00 H new ATOM 0 HG2 ARG A 6 1.654 6.604 -7.887 1.00 1.00 H new ATOM 0 HG3 ARG A 6 1.197 6.445 -6.203 1.00 1.00 H new ATOM 0 HD2 ARG A 6 -0.738 6.599 -7.932 1.00 1.00 H new ATOM 0 HD3 ARG A 6 -0.863 7.620 -6.513 1.00 1.00 H new ATOM 0 HE ARG A 6 0.041 8.579 -9.224 1.00 1.00 H new ATOM 0 HH11 ARG A 6 -2.520 8.938 -7.007 1.00 1.00 H new ATOM 0 HH12 ARG A 6 -2.483 10.704 -6.965 1.00 1.00 H new ATOM 0 HH21 ARG A 6 0.602 10.950 -8.692 1.00 1.00 H new ATOM 0 HH22 ARG A 6 -0.711 11.846 -7.922 1.00 1.00 H new ATOM 106 N PRO A 7 4.446 10.017 -7.704 1.00 1.00 N ATOM 107 CA PRO A 7 4.771 11.408 -7.925 1.00 1.00 C ATOM 108 C PRO A 7 3.426 12.150 -7.857 1.00 1.00 C ATOM 109 O PRO A 7 2.385 11.567 -8.183 1.00 1.00 O ATOM 110 CB PRO A 7 5.390 11.462 -9.323 1.00 1.00 C ATOM 111 CG PRO A 7 4.711 10.298 -10.050 1.00 1.00 C ATOM 112 CD PRO A 7 4.514 9.258 -8.944 1.00 1.00 C ATOM 0 HA PRO A 7 5.464 11.851 -7.210 1.00 1.00 H new ATOM 0 HB2 PRO A 7 5.192 12.414 -9.815 1.00 1.00 H new ATOM 0 HB3 PRO A 7 6.473 11.339 -9.289 1.00 1.00 H new ATOM 0 HG2 PRO A 7 3.761 10.599 -10.492 1.00 1.00 H new ATOM 0 HG3 PRO A 7 5.331 9.912 -10.859 1.00 1.00 H new ATOM 0 HD2 PRO A 7 3.601 8.684 -9.103 1.00 1.00 H new ATOM 0 HD3 PRO A 7 5.339 8.546 -8.923 1.00 1.00 H new ATOM 120 N SER A 8 3.447 13.410 -7.418 1.00 1.00 N ATOM 121 CA SER A 8 2.298 14.294 -7.250 1.00 1.00 C ATOM 122 C SER A 8 1.089 13.955 -8.131 1.00 1.00 C ATOM 123 O SER A 8 0.030 13.575 -7.631 1.00 1.00 O ATOM 124 CB SER A 8 2.771 15.711 -7.569 1.00 1.00 C ATOM 125 OG SER A 8 3.408 15.710 -8.836 1.00 1.00 O ATOM 0 H SER A 8 4.321 13.865 -7.155 1.00 1.00 H new ATOM 0 HA SER A 8 1.946 14.179 -6.225 1.00 1.00 H new ATOM 0 HB2 SER A 8 1.925 16.398 -7.573 1.00 1.00 H new ATOM 0 HB3 SER A 8 3.461 16.060 -6.801 1.00 1.00 H new ATOM 0 HG SER A 8 3.426 16.622 -9.194 1.00 1.00 H new ATOM 131 N GLY A 9 1.217 14.165 -9.441 1.00 1.00 N ATOM 132 CA GLY A 9 0.126 14.033 -10.401 1.00 1.00 C ATOM 133 C GLY A 9 -0.685 15.327 -10.502 1.00 1.00 C ATOM 134 O GLY A 9 -1.149 15.687 -11.578 1.00 1.00 O ATOM 0 H GLY A 9 2.101 14.437 -9.871 1.00 1.00 H new ATOM 0 HA2 GLY A 9 0.530 13.777 -11.381 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -0.528 13.214 -10.101 1.00 1.00 H new ATOM 138 N THR A 10 -0.825 16.047 -9.387 1.00 1.00 N ATOM 139 CA THR A 10 -1.396 17.377 -9.330 1.00 1.00 C ATOM 140 C THR A 10 -0.270 18.353 -9.677 1.00 1.00 C ATOM 141 O THR A 10 -0.220 18.919 -10.769 1.00 1.00 O ATOM 142 CB THR A 10 -1.876 17.594 -7.882 1.00 1.00 C ATOM 143 OG1 THR A 10 -0.913 17.027 -7.001 1.00 1.00 O ATOM 144 CG2 THR A 10 -3.229 16.927 -7.628 1.00 1.00 C ATOM 0 H THR A 10 -0.532 15.701 -8.473 1.00 1.00 H new ATOM 0 HA THR A 10 -2.231 17.519 -10.017 1.00 1.00 H new ATOM 0 HB THR A 10 -1.990 18.665 -7.712 1.00 1.00 H new ATOM 0 HG1 THR A 10 -1.248 16.173 -6.657 1.00 1.00 H new ATOM 0 HG21 THR A 10 -3.533 17.103 -6.596 1.00 1.00 H new ATOM 0 HG22 THR A 10 -3.974 17.348 -8.303 1.00 1.00 H new ATOM 0 HG23 THR A 10 -3.145 15.855 -7.804 1.00 1.00 H new ATOM 152 N TRP A 11 0.654 18.508 -8.728 1.00 1.00 N ATOM 153 CA TRP A 11 1.817 19.374 -8.807 1.00 1.00 C ATOM 154 C TRP A 11 2.772 18.878 -9.897 1.00 1.00 C ATOM 155 O TRP A 11 3.808 18.273 -9.620 1.00 1.00 O ATOM 156 CB TRP A 11 2.480 19.439 -7.426 1.00 1.00 C ATOM 157 CG TRP A 11 3.433 20.573 -7.216 1.00 1.00 C ATOM 158 CD1 TRP A 11 4.525 20.853 -7.964 1.00 1.00 C ATOM 159 CD2 TRP A 11 3.405 21.583 -6.167 1.00 1.00 C ATOM 160 NE1 TRP A 11 5.147 21.979 -7.482 1.00 1.00 N ATOM 161 CE2 TRP A 11 4.508 22.465 -6.365 1.00 1.00 C ATOM 162 CE3 TRP A 11 2.568 21.842 -5.061 1.00 1.00 C ATOM 163 CZ2 TRP A 11 4.772 23.539 -5.511 1.00 1.00 C ATOM 164 CZ3 TRP A 11 2.871 22.872 -4.155 1.00 1.00 C ATOM 165 CH2 TRP A 11 3.993 23.689 -4.359 1.00 1.00 C ATOM 0 H TRP A 11 0.603 18.005 -7.842 1.00 1.00 H new ATOM 0 HA TRP A 11 1.523 20.385 -9.088 1.00 1.00 H new ATOM 0 HB2 TRP A 11 1.697 19.502 -6.670 1.00 1.00 H new ATOM 0 HB3 TRP A 11 3.014 18.504 -7.255 1.00 1.00 H new ATOM 0 HD1 TRP A 11 4.858 20.277 -8.814 1.00 1.00 H new ATOM 0 HE1 TRP A 11 5.977 22.401 -7.899 1.00 1.00 H new ATOM 0 HE3 TRP A 11 1.684 21.241 -4.909 1.00 1.00 H new ATOM 0 HZ2 TRP A 11 5.562 24.240 -5.736 1.00 1.00 H new ATOM 0 HZ3 TRP A 11 2.237 23.036 -3.297 1.00 1.00 H new ATOM 0 HH2 TRP A 11 4.256 24.436 -3.625 1.00 1.00 H new ATOM 176 N SER A 12 2.435 19.150 -11.151 1.00 1.00 N ATOM 177 CA SER A 12 3.126 18.581 -12.293 1.00 1.00 C ATOM 178 C SER A 12 4.303 19.484 -12.660 1.00 1.00 C ATOM 179 O SER A 12 4.330 20.075 -13.736 1.00 1.00 O ATOM 180 CB SER A 12 2.119 18.435 -13.437 1.00 1.00 C ATOM 181 OG SER A 12 1.023 17.647 -13.004 1.00 1.00 O ATOM 0 H SER A 12 1.670 19.776 -11.402 1.00 1.00 H new ATOM 0 HA SER A 12 3.531 17.594 -12.070 1.00 1.00 H new ATOM 0 HB2 SER A 12 1.771 19.417 -13.757 1.00 1.00 H new ATOM 0 HB3 SER A 12 2.597 17.970 -14.299 1.00 1.00 H new ATOM 0 HG SER A 12 0.527 18.130 -12.311 1.00 1.00 H new ATOM 187 N GLY A 13 5.270 19.595 -11.746 1.00 1.00 N ATOM 188 CA GLY A 13 6.425 20.462 -11.911 1.00 1.00 C ATOM 189 C GLY A 13 7.416 20.275 -10.765 1.00 1.00 C ATOM 190 O GLY A 13 7.247 19.385 -9.931 1.00 1.00 O ATOM 0 H GLY A 13 5.268 19.079 -10.866 1.00 1.00 H new ATOM 0 HA2 GLY A 13 6.915 20.244 -12.860 1.00 1.00 H new ATOM 0 HA3 GLY A 13 6.101 21.502 -11.951 1.00 1.00 H new ATOM 194 N VAL A 14 8.447 21.123 -10.732 1.00 1.00 N ATOM 195 CA VAL A 14 9.434 21.161 -9.658 1.00 1.00 C ATOM 196 C VAL A 14 8.706 21.433 -8.336 1.00 1.00 C ATOM 197 O VAL A 14 7.729 22.178 -8.324 1.00 1.00 O ATOM 198 CB VAL A 14 10.495 22.231 -9.978 1.00 1.00 C ATOM 199 CG1 VAL A 14 11.570 22.304 -8.886 1.00 1.00 C ATOM 200 CG2 VAL A 14 11.192 21.922 -11.311 1.00 1.00 C ATOM 0 H VAL A 14 8.619 21.812 -11.464 1.00 1.00 H new ATOM 0 HA VAL A 14 9.955 20.208 -9.566 1.00 1.00 H new ATOM 0 HB VAL A 14 9.971 23.185 -10.036 1.00 1.00 H new ATOM 0 HG11 VAL A 14 12.301 23.069 -9.146 1.00 1.00 H new ATOM 0 HG12 VAL A 14 11.104 22.556 -7.933 1.00 1.00 H new ATOM 0 HG13 VAL A 14 12.069 21.339 -8.802 1.00 1.00 H new ATOM 0 HG21 VAL A 14 11.938 22.690 -11.518 1.00 1.00 H new ATOM 0 HG22 VAL A 14 11.680 20.949 -11.249 1.00 1.00 H new ATOM 0 HG23 VAL A 14 10.454 21.907 -12.113 1.00 1.00 H new ATOM 210 N CYS A 15 9.185 20.880 -7.217 1.00 1.00 N ATOM 211 CA CYS A 15 8.407 20.894 -5.976 1.00 1.00 C ATOM 212 C CYS A 15 8.336 22.266 -5.319 1.00 1.00 C ATOM 213 O CYS A 15 7.340 22.558 -4.668 1.00 1.00 O ATOM 214 CB CYS A 15 8.979 19.904 -4.948 1.00 1.00 C ATOM 215 SG CYS A 15 9.932 20.655 -3.599 1.00 1.00 S ATOM 0 H CYS A 15 10.094 20.424 -7.145 1.00 1.00 H new ATOM 0 HA CYS A 15 7.400 20.603 -6.273 1.00 1.00 H new ATOM 0 HB2 CYS A 15 8.155 19.336 -4.517 1.00 1.00 H new ATOM 0 HB3 CYS A 15 9.618 19.192 -5.470 1.00 1.00 H new ATOM 220 N GLY A 16 9.401 23.067 -5.378 1.00 1.00 N ATOM 221 CA GLY A 16 9.451 24.357 -4.700 1.00 1.00 C ATOM 222 C GLY A 16 9.527 24.279 -3.164 1.00 1.00 C ATOM 223 O GLY A 16 10.302 25.022 -2.566 1.00 1.00 O ATOM 0 H GLY A 16 10.249 22.838 -5.896 1.00 1.00 H new ATOM 0 HA2 GLY A 16 10.317 24.909 -5.065 1.00 1.00 H new ATOM 0 HA3 GLY A 16 8.567 24.931 -4.977 1.00 1.00 H new ATOM 227 N ASN A 17 8.729 23.428 -2.505 1.00 1.00 N ATOM 228 CA ASN A 17 8.563 23.433 -1.053 1.00 1.00 C ATOM 229 C ASN A 17 7.740 22.237 -0.553 1.00 1.00 C ATOM 230 O ASN A 17 6.646 21.967 -1.050 1.00 1.00 O ATOM 231 CB ASN A 17 7.876 24.731 -0.607 1.00 1.00 C ATOM 232 CG ASN A 17 7.635 24.719 0.897 1.00 1.00 C ATOM 233 OD1 ASN A 17 6.563 24.339 1.356 1.00 1.00 O ATOM 234 ND2 ASN A 17 8.641 25.091 1.681 1.00 1.00 N ATOM 0 H ASN A 17 8.176 22.710 -2.974 1.00 1.00 H new ATOM 0 HA ASN A 17 9.561 23.360 -0.620 1.00 1.00 H new ATOM 0 HB2 ASN A 17 8.495 25.587 -0.875 1.00 1.00 H new ATOM 0 HB3 ASN A 17 6.928 24.846 -1.132 1.00 1.00 H new ATOM 0 HD21 ASN A 17 8.534 25.065 2.695 1.00 1.00 H new ATOM 0 HD22 ASN A 17 9.521 25.402 1.269 1.00 1.00 H new ATOM 241 N ASN A 18 8.257 21.553 0.476 1.00 1.00 N ATOM 242 CA ASN A 18 7.663 20.378 1.097 1.00 1.00 C ATOM 243 C ASN A 18 6.240 20.599 1.591 1.00 1.00 C ATOM 244 O ASN A 18 5.325 19.897 1.184 1.00 1.00 O ATOM 245 CB ASN A 18 8.564 19.928 2.250 1.00 1.00 C ATOM 246 CG ASN A 18 8.130 18.564 2.758 1.00 1.00 C ATOM 247 OD1 ASN A 18 7.216 18.453 3.571 1.00 1.00 O ATOM 248 ND2 ASN A 18 8.732 17.495 2.256 1.00 1.00 N ATOM 0 H ASN A 18 9.139 21.821 0.912 1.00 1.00 H new ATOM 0 HA ASN A 18 7.590 19.605 0.332 1.00 1.00 H new ATOM 0 HB2 ASN A 18 9.600 19.886 1.915 1.00 1.00 H new ATOM 0 HB3 ASN A 18 8.520 20.656 3.060 1.00 1.00 H new ATOM 0 HD21 ASN A 18 8.438 16.562 2.544 1.00 1.00 H new ATOM 0 HD22 ASN A 18 9.489 17.606 1.582 1.00 1.00 H new ATOM 255 N ASN A 19 6.082 21.535 2.514 1.00 1.00 N ATOM 256 CA ASN A 19 4.802 21.883 3.128 1.00 1.00 C ATOM 257 C ASN A 19 3.729 22.198 2.082 1.00 1.00 C ATOM 258 O ASN A 19 2.611 21.690 2.161 1.00 1.00 O ATOM 259 CB ASN A 19 4.969 23.052 4.103 1.00 1.00 C ATOM 260 CG ASN A 19 3.623 23.413 4.722 1.00 1.00 C ATOM 261 OD1 ASN A 19 3.160 22.738 5.634 1.00 1.00 O ATOM 262 ND2 ASN A 19 2.975 24.464 4.226 1.00 1.00 N ATOM 0 H ASN A 19 6.860 22.091 2.869 1.00 1.00 H new ATOM 0 HA ASN A 19 4.463 21.010 3.685 1.00 1.00 H new ATOM 0 HB2 ASN A 19 5.678 22.784 4.886 1.00 1.00 H new ATOM 0 HB3 ASN A 19 5.381 23.915 3.581 1.00 1.00 H new ATOM 0 HD21 ASN A 19 2.066 24.728 4.605 1.00 1.00 H new ATOM 0 HD22 ASN A 19 3.388 25.006 3.467 1.00 1.00 H new ATOM 269 N ALA A 20 4.059 23.041 1.105 1.00 1.00 N ATOM 270 CA ALA A 20 3.120 23.385 0.045 1.00 1.00 C ATOM 271 C ALA A 20 2.738 22.131 -0.741 1.00 1.00 C ATOM 272 O ALA A 20 1.551 21.830 -0.877 1.00 1.00 O ATOM 273 CB ALA A 20 3.709 24.456 -0.871 1.00 1.00 C ATOM 0 H ALA A 20 4.968 23.496 1.028 1.00 1.00 H new ATOM 0 HA ALA A 20 2.216 23.797 0.493 1.00 1.00 H new ATOM 0 HB1 ALA A 20 2.992 24.698 -1.655 1.00 1.00 H new ATOM 0 HB2 ALA A 20 3.928 25.352 -0.290 1.00 1.00 H new ATOM 0 HB3 ALA A 20 4.628 24.083 -1.322 1.00 1.00 H new ATOM 279 N CYS A 21 3.746 21.401 -1.238 1.00 1.00 N ATOM 280 CA CYS A 21 3.547 20.138 -1.948 1.00 1.00 C ATOM 281 C CYS A 21 2.593 19.228 -1.172 1.00 1.00 C ATOM 282 O CYS A 21 1.587 18.755 -1.700 1.00 1.00 O ATOM 283 CB CYS A 21 4.895 19.433 -2.149 1.00 1.00 C ATOM 284 SG CYS A 21 4.791 17.634 -2.341 1.00 1.00 S ATOM 0 H CYS A 21 4.725 21.675 -1.156 1.00 1.00 H new ATOM 0 HA CYS A 21 3.106 20.353 -2.921 1.00 1.00 H new ATOM 0 HB2 CYS A 21 5.380 19.851 -3.031 1.00 1.00 H new ATOM 0 HB3 CYS A 21 5.537 19.657 -1.297 1.00 1.00 H new ATOM 289 N LYS A 22 2.934 19.010 0.098 1.00 1.00 N ATOM 290 CA LYS A 22 2.214 18.194 1.052 1.00 1.00 C ATOM 291 C LYS A 22 0.753 18.601 1.087 1.00 1.00 C ATOM 292 O LYS A 22 -0.112 17.795 0.744 1.00 1.00 O ATOM 293 CB LYS A 22 2.901 18.338 2.420 1.00 1.00 C ATOM 294 CG LYS A 22 2.195 17.633 3.587 1.00 1.00 C ATOM 295 CD LYS A 22 2.912 17.839 4.939 1.00 1.00 C ATOM 296 CE LYS A 22 4.446 17.996 4.900 1.00 1.00 C ATOM 297 NZ LYS A 22 5.161 16.827 4.351 1.00 1.00 N ATOM 0 H LYS A 22 3.772 19.427 0.504 1.00 1.00 H new ATOM 0 HA LYS A 22 2.235 17.143 0.764 1.00 1.00 H new ATOM 0 HB2 LYS A 22 3.915 17.947 2.341 1.00 1.00 H new ATOM 0 HB3 LYS A 22 2.985 19.399 2.656 1.00 1.00 H new ATOM 0 HG2 LYS A 22 1.173 18.004 3.664 1.00 1.00 H new ATOM 0 HG3 LYS A 22 2.131 16.566 3.375 1.00 1.00 H new ATOM 0 HD2 LYS A 22 2.492 18.726 5.414 1.00 1.00 H new ATOM 0 HD3 LYS A 22 2.674 16.991 5.581 1.00 1.00 H new ATOM 0 HE2 LYS A 22 4.695 18.873 4.303 1.00 1.00 H new ATOM 0 HE3 LYS A 22 4.806 18.186 5.911 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 6.022 17.145 3.861 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 5.421 16.184 5.126 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 4.545 16.327 3.679 1.00 1.00 H new ATOM 311 N ASN A 23 0.495 19.842 1.512 1.00 1.00 N ATOM 312 CA ASN A 23 -0.856 20.358 1.621 1.00 1.00 C ATOM 313 C ASN A 23 -1.585 20.123 0.307 1.00 1.00 C ATOM 314 O ASN A 23 -2.558 19.378 0.275 1.00 1.00 O ATOM 315 CB ASN A 23 -0.844 21.852 1.981 1.00 1.00 C ATOM 316 CG ASN A 23 -2.185 22.552 1.719 1.00 1.00 C ATOM 317 OD1 ASN A 23 -3.263 21.984 1.879 1.00 1.00 O ATOM 318 ND2 ASN A 23 -2.133 23.811 1.293 1.00 1.00 N ATOM 0 H ASN A 23 1.218 20.507 1.787 1.00 1.00 H new ATOM 0 HA ASN A 23 -1.378 19.834 2.421 1.00 1.00 H new ATOM 0 HB2 ASN A 23 -0.584 21.963 3.034 1.00 1.00 H new ATOM 0 HB3 ASN A 23 -0.064 22.351 1.406 1.00 1.00 H new ATOM 0 HD21 ASN A 23 -2.995 24.318 1.094 1.00 1.00 H new ATOM 0 HD22 ASN A 23 -1.231 24.269 1.165 1.00 1.00 H new ATOM 325 N GLN A 24 -1.099 20.728 -0.779 1.00 1.00 N ATOM 326 CA GLN A 24 -1.795 20.660 -2.051 1.00 1.00 C ATOM 327 C GLN A 24 -2.107 19.221 -2.429 1.00 1.00 C ATOM 328 O GLN A 24 -3.244 18.935 -2.793 1.00 1.00 O ATOM 329 CB GLN A 24 -1.014 21.385 -3.152 1.00 1.00 C ATOM 330 CG GLN A 24 -1.010 22.899 -2.895 1.00 1.00 C ATOM 331 CD GLN A 24 -0.309 23.725 -3.972 1.00 1.00 C ATOM 332 OE1 GLN A 24 -0.252 23.237 -5.207 1.00 1.00 O flip ATOM 333 NE2 GLN A 24 0.187 24.809 -3.690 1.00 1.00 N flip ATOM 0 H GLN A 24 -0.232 21.265 -0.797 1.00 1.00 H new ATOM 0 HA GLN A 24 -2.748 21.178 -1.941 1.00 1.00 H new ATOM 0 HB2 GLN A 24 0.010 21.013 -3.186 1.00 1.00 H new ATOM 0 HB3 GLN A 24 -1.462 21.175 -4.123 1.00 1.00 H new ATOM 0 HG2 GLN A 24 -2.041 23.242 -2.806 1.00 1.00 H new ATOM 0 HG3 GLN A 24 -0.527 23.090 -1.937 1.00 1.00 H new ATOM 0 HE21 GLN A 24 0.131 25.163 -2.735 1.00 1.00 H new ATOM 0 HE22 GLN A 24 0.656 25.358 -4.410 1.00 1.00 H new ATOM 342 N CYS A 25 -1.147 18.302 -2.305 1.00 1.00 N ATOM 343 CA CYS A 25 -1.442 16.913 -2.599 1.00 1.00 C ATOM 344 C CYS A 25 -2.596 16.391 -1.741 1.00 1.00 C ATOM 345 O CYS A 25 -3.652 16.049 -2.271 1.00 1.00 O ATOM 346 CB CYS A 25 -0.233 16.003 -2.419 1.00 1.00 C ATOM 347 SG CYS A 25 -0.685 14.363 -3.011 1.00 1.00 S ATOM 0 H CYS A 25 -0.189 18.493 -2.012 1.00 1.00 H new ATOM 0 HA CYS A 25 -1.731 16.890 -3.650 1.00 1.00 H new ATOM 0 HB2 CYS A 25 0.621 16.388 -2.976 1.00 1.00 H new ATOM 0 HB3 CYS A 25 0.062 15.963 -1.370 1.00 1.00 H new ATOM 352 N ILE A 26 -2.410 16.331 -0.418 1.00 1.00 N ATOM 353 CA ILE A 26 -3.365 15.645 0.454 1.00 1.00 C ATOM 354 C ILE A 26 -4.706 16.385 0.538 1.00 1.00 C ATOM 355 O ILE A 26 -5.698 15.820 1.012 1.00 1.00 O ATOM 356 CB ILE A 26 -2.749 15.404 1.847 1.00 1.00 C ATOM 357 CG1 ILE A 26 -2.667 16.697 2.679 1.00 1.00 C ATOM 358 CG2 ILE A 26 -1.381 14.717 1.710 1.00 1.00 C ATOM 359 CD1 ILE A 26 -1.963 16.498 4.025 1.00 1.00 C ATOM 0 H ILE A 26 -1.614 16.745 0.067 1.00 1.00 H new ATOM 0 HA ILE A 26 -3.582 14.673 0.011 1.00 1.00 H new ATOM 0 HB ILE A 26 -3.411 14.736 2.397 1.00 1.00 H new ATOM 0 HG12 ILE A 26 -2.137 17.458 2.107 1.00 1.00 H new ATOM 0 HG13 ILE A 26 -3.674 17.074 2.854 1.00 1.00 H new ATOM 0 HG21 ILE A 26 -0.956 14.552 2.700 1.00 1.00 H new ATOM 0 HG22 ILE A 26 -1.504 13.760 1.204 1.00 1.00 H new ATOM 0 HG23 ILE A 26 -0.712 15.352 1.129 1.00 1.00 H new ATOM 0 HD11 ILE A 26 -1.936 17.444 4.565 1.00 1.00 H new ATOM 0 HD12 ILE A 26 -2.506 15.759 4.614 1.00 1.00 H new ATOM 0 HD13 ILE A 26 -0.945 16.149 3.855 1.00 1.00 H new ATOM 371 N ASN A 27 -4.717 17.649 0.102 1.00 1.00 N ATOM 372 CA ASN A 27 -5.883 18.509 0.049 1.00 1.00 C ATOM 373 C ASN A 27 -6.650 18.232 -1.245 1.00 1.00 C ATOM 374 O ASN A 27 -7.810 17.819 -1.198 1.00 1.00 O ATOM 375 CB ASN A 27 -5.381 19.952 0.165 1.00 1.00 C ATOM 376 CG ASN A 27 -6.458 21.001 0.364 1.00 1.00 C ATOM 377 OD1 ASN A 27 -7.594 20.846 -0.070 1.00 1.00 O ATOM 378 ND2 ASN A 27 -6.087 22.089 1.034 1.00 1.00 N ATOM 0 H ASN A 27 -3.873 18.111 -0.236 1.00 1.00 H new ATOM 0 HA ASN A 27 -6.583 18.323 0.864 1.00 1.00 H new ATOM 0 HB2 ASN A 27 -4.683 20.010 1.000 1.00 1.00 H new ATOM 0 HB3 ASN A 27 -4.821 20.198 -0.737 1.00 1.00 H new ATOM 0 HD21 ASN A 27 -6.759 22.837 1.205 1.00 1.00 H new ATOM 0 HD22 ASN A 27 -5.130 22.175 1.377 1.00 1.00 H new ATOM 385 N LEU A 28 -5.997 18.396 -2.402 1.00 1.00 N ATOM 386 CA LEU A 28 -6.622 18.200 -3.703 1.00 1.00 C ATOM 387 C LEU A 28 -6.908 16.714 -3.925 1.00 1.00 C ATOM 388 O LEU A 28 -8.076 16.316 -3.963 1.00 1.00 O ATOM 389 CB LEU A 28 -5.756 18.789 -4.828 1.00 1.00 C ATOM 390 CG LEU A 28 -5.954 20.300 -5.043 1.00 1.00 C ATOM 391 CD1 LEU A 28 -5.697 21.147 -3.791 1.00 1.00 C ATOM 392 CD2 LEU A 28 -5.020 20.767 -6.166 1.00 1.00 C ATOM 0 H LEU A 28 -5.016 18.670 -2.455 1.00 1.00 H new ATOM 0 HA LEU A 28 -7.572 18.735 -3.722 1.00 1.00 H new ATOM 0 HB2 LEU A 28 -4.707 18.599 -4.603 1.00 1.00 H new ATOM 0 HB3 LEU A 28 -5.982 18.267 -5.758 1.00 1.00 H new ATOM 0 HG LEU A 28 -7.003 20.445 -5.302 1.00 1.00 H new ATOM 0 HD11 LEU A 28 -5.857 22.200 -4.025 1.00 1.00 H new ATOM 0 HD12 LEU A 28 -6.381 20.843 -2.999 1.00 1.00 H new ATOM 0 HD13 LEU A 28 -4.669 21.002 -3.458 1.00 1.00 H new ATOM 0 HD21 LEU A 28 -5.152 21.837 -6.327 1.00 1.00 H new ATOM 0 HD22 LEU A 28 -3.986 20.567 -5.886 1.00 1.00 H new ATOM 0 HD23 LEU A 28 -5.258 20.230 -7.084 1.00 1.00 H new ATOM 404 N GLU A 29 -5.876 15.863 -3.988 1.00 1.00 N ATOM 405 CA GLU A 29 -6.110 14.425 -4.094 1.00 1.00 C ATOM 406 C GLU A 29 -6.227 13.888 -2.668 1.00 1.00 C ATOM 407 O GLU A 29 -6.290 14.669 -1.717 1.00 1.00 O ATOM 408 CB GLU A 29 -5.090 13.727 -5.019 1.00 1.00 C ATOM 409 CG GLU A 29 -3.642 13.665 -4.526 1.00 1.00 C ATOM 410 CD GLU A 29 -2.657 13.436 -5.662 1.00 1.00 C ATOM 411 OE1 GLU A 29 -2.533 12.315 -6.156 1.00 1.00 O ATOM 412 OE2 GLU A 29 -1.951 14.534 -6.035 1.00 1.00 O ATOM 0 H GLU A 29 -4.895 16.140 -3.968 1.00 1.00 H new ATOM 0 HA GLU A 29 -7.046 14.198 -4.605 1.00 1.00 H new ATOM 0 HB2 GLU A 29 -5.433 12.707 -5.195 1.00 1.00 H new ATOM 0 HB3 GLU A 29 -5.100 14.237 -5.982 1.00 1.00 H new ATOM 0 HG2 GLU A 29 -3.394 14.595 -4.015 1.00 1.00 H new ATOM 0 HG3 GLU A 29 -3.543 12.863 -3.795 1.00 1.00 H new ATOM 420 N LYS A 30 -6.402 12.580 -2.502 1.00 1.00 N ATOM 421 CA LYS A 30 -6.763 12.003 -1.209 1.00 1.00 C ATOM 422 C LYS A 30 -5.619 11.214 -0.575 1.00 1.00 C ATOM 423 O LYS A 30 -5.811 10.562 0.452 1.00 1.00 O ATOM 424 CB LYS A 30 -8.107 11.273 -1.328 1.00 1.00 C ATOM 425 CG LYS A 30 -9.234 12.256 -1.719 1.00 1.00 C ATOM 426 CD LYS A 30 -9.640 13.204 -0.570 1.00 1.00 C ATOM 427 CE LYS A 30 -10.015 14.636 -1.003 1.00 1.00 C ATOM 428 NZ LYS A 30 -8.873 15.416 -1.537 1.00 1.00 N ATOM 0 H LYS A 30 -6.299 11.895 -3.251 1.00 1.00 H new ATOM 0 HA LYS A 30 -6.923 12.798 -0.481 1.00 1.00 H new ATOM 0 HB2 LYS A 30 -8.032 10.483 -2.076 1.00 1.00 H new ATOM 0 HB3 LYS A 30 -8.350 10.793 -0.380 1.00 1.00 H new ATOM 0 HG2 LYS A 30 -8.909 12.850 -2.574 1.00 1.00 H new ATOM 0 HG3 LYS A 30 -10.108 11.688 -2.039 1.00 1.00 H new ATOM 0 HD2 LYS A 30 -10.488 12.767 -0.042 1.00 1.00 H new ATOM 0 HD3 LYS A 30 -8.816 13.260 0.142 1.00 1.00 H new ATOM 0 HE2 LYS A 30 -10.795 14.584 -1.763 1.00 1.00 H new ATOM 0 HE3 LYS A 30 -10.437 15.165 -0.149 1.00 1.00 H new ATOM 0 HZ1 LYS A 30 -8.893 16.377 -1.139 1.00 1.00 H new ATOM 0 HZ2 LYS A 30 -7.981 14.950 -1.274 1.00 1.00 H new ATOM 0 HZ3 LYS A 30 -8.943 15.469 -2.573 1.00 1.00 H new ATOM 442 N ALA A 31 -4.414 11.342 -1.139 1.00 1.00 N ATOM 443 CA ALA A 31 -3.179 10.870 -0.526 1.00 1.00 C ATOM 444 C ALA A 31 -3.151 11.339 0.923 1.00 1.00 C ATOM 445 O ALA A 31 -3.664 12.422 1.200 1.00 1.00 O ATOM 446 CB ALA A 31 -2.014 11.537 -1.242 1.00 1.00 C ATOM 0 H ALA A 31 -4.272 11.784 -2.047 1.00 1.00 H new ATOM 0 HA ALA A 31 -3.115 9.784 -0.587 1.00 1.00 H new ATOM 0 HB1 ALA A 31 -1.075 11.200 -0.802 1.00 1.00 H new ATOM 0 HB2 ALA A 31 -2.035 11.270 -2.299 1.00 1.00 H new ATOM 0 HB3 ALA A 31 -2.095 12.619 -1.139 1.00 1.00 H new ATOM 452 N ARG A 32 -2.607 10.558 1.854 1.00 1.00 N ATOM 453 CA ARG A 32 -2.596 10.971 3.253 1.00 1.00 C ATOM 454 C ARG A 32 -1.286 11.643 3.613 1.00 1.00 C ATOM 455 O ARG A 32 -1.282 12.487 4.507 1.00 1.00 O ATOM 456 CB ARG A 32 -2.938 9.814 4.194 1.00 1.00 C ATOM 457 CG ARG A 32 -4.388 9.323 4.055 1.00 1.00 C ATOM 458 CD ARG A 32 -5.484 10.380 4.325 1.00 1.00 C ATOM 459 NE ARG A 32 -5.730 11.268 3.168 1.00 1.00 N ATOM 460 CZ ARG A 32 -6.141 12.549 3.222 1.00 1.00 C ATOM 461 NH1 ARG A 32 -6.696 13.029 4.339 1.00 1.00 N ATOM 462 NH2 ARG A 32 -5.974 13.343 2.159 1.00 1.00 N ATOM 0 H ARG A 32 -2.176 9.652 1.669 1.00 1.00 H new ATOM 0 HA ARG A 32 -3.384 11.712 3.386 1.00 1.00 H new ATOM 0 HB2 ARG A 32 -2.260 8.983 3.998 1.00 1.00 H new ATOM 0 HB3 ARG A 32 -2.766 10.129 5.223 1.00 1.00 H new ATOM 0 HG2 ARG A 32 -4.525 8.934 3.046 1.00 1.00 H new ATOM 0 HG3 ARG A 32 -4.537 8.489 4.741 1.00 1.00 H new ATOM 0 HD2 ARG A 32 -6.412 9.873 4.590 1.00 1.00 H new ATOM 0 HD3 ARG A 32 -5.194 10.984 5.184 1.00 1.00 H new ATOM 0 HE ARG A 32 -5.573 10.872 2.241 1.00 1.00 H new ATOM 0 HH11 ARG A 32 -6.809 12.425 5.153 1.00 1.00 H new ATOM 0 HH12 ARG A 32 -7.007 14.000 4.378 1.00 1.00 H new ATOM 0 HH21 ARG A 32 -5.537 12.977 1.313 1.00 1.00 H new ATOM 0 HH22 ARG A 32 -6.283 14.314 2.194 1.00 1.00 H new ATOM 476 N HIS A 33 -0.155 11.217 3.048 1.00 1.00 N ATOM 477 CA HIS A 33 1.074 11.991 3.174 1.00 1.00 C ATOM 478 C HIS A 33 1.380 12.617 1.826 1.00 1.00 C ATOM 479 O HIS A 33 1.044 12.047 0.790 1.00 1.00 O ATOM 480 CB HIS A 33 2.243 11.164 3.713 1.00 1.00 C ATOM 481 CG HIS A 33 1.991 10.517 5.048 1.00 1.00 C ATOM 482 ND1 HIS A 33 0.780 10.589 5.720 1.00 1.00 N ATOM 483 CD2 HIS A 33 2.797 9.742 5.841 1.00 1.00 C ATOM 484 CE1 HIS A 33 0.836 9.717 6.736 1.00 1.00 C ATOM 485 NE2 HIS A 33 2.056 9.191 6.886 1.00 1.00 N ATOM 0 H HIS A 33 -0.067 10.356 2.509 1.00 1.00 H new ATOM 0 HA HIS A 33 0.928 12.776 3.916 1.00 1.00 H new ATOM 0 HB2 HIS A 33 2.486 10.387 2.988 1.00 1.00 H new ATOM 0 HB3 HIS A 33 3.119 11.808 3.796 1.00 1.00 H new ATOM 0 HD2 HIS A 33 3.853 9.581 5.680 1.00 1.00 H new ATOM 0 HE1 HIS A 33 -0.008 9.468 7.362 1.00 1.00 H new ATOM 0 HE2 HIS A 33 2.372 8.536 7.601 1.00 1.00 H new ATOM 493 N GLY A 34 2.060 13.756 1.847 1.00 1.00 N ATOM 494 CA GLY A 34 2.636 14.390 0.683 1.00 1.00 C ATOM 495 C GLY A 34 3.907 15.051 1.181 1.00 1.00 C ATOM 496 O GLY A 34 3.973 15.399 2.362 1.00 1.00 O ATOM 0 H GLY A 34 2.228 14.277 2.708 1.00 1.00 H new ATOM 0 HA2 GLY A 34 2.851 13.660 -0.097 1.00 1.00 H new ATOM 0 HA3 GLY A 34 1.952 15.123 0.254 1.00 1.00 H new ATOM 500 N SER A 35 4.947 15.149 0.360 1.00 1.00 N ATOM 501 CA SER A 35 6.234 15.642 0.818 1.00 1.00 C ATOM 502 C SER A 35 7.130 15.825 -0.406 1.00 1.00 C ATOM 503 O SER A 35 7.218 14.958 -1.272 1.00 1.00 O ATOM 504 CB SER A 35 6.843 14.656 1.843 1.00 1.00 C ATOM 505 OG SER A 35 7.175 15.319 3.055 1.00 1.00 O ATOM 0 H SER A 35 4.920 14.892 -0.627 1.00 1.00 H new ATOM 0 HA SER A 35 6.129 16.601 1.326 1.00 1.00 H new ATOM 0 HB2 SER A 35 6.134 13.854 2.046 1.00 1.00 H new ATOM 0 HB3 SER A 35 7.735 14.193 1.422 1.00 1.00 H new ATOM 0 HG SER A 35 7.557 14.674 3.687 1.00 1.00 H new ATOM 511 N CYS A 36 7.794 16.971 -0.475 1.00 1.00 N ATOM 512 CA CYS A 36 8.834 17.213 -1.452 1.00 1.00 C ATOM 513 C CYS A 36 10.083 16.452 -1.047 1.00 1.00 C ATOM 514 O CYS A 36 10.421 16.456 0.138 1.00 1.00 O ATOM 515 CB CYS A 36 9.181 18.692 -1.474 1.00 1.00 C ATOM 516 SG CYS A 36 10.601 19.040 -2.505 1.00 1.00 S ATOM 0 H CYS A 36 7.622 17.759 0.150 1.00 1.00 H new ATOM 0 HA CYS A 36 8.482 16.891 -2.432 1.00 1.00 H new ATOM 0 HB2 CYS A 36 8.324 19.259 -1.837 1.00 1.00 H new ATOM 0 HB3 CYS A 36 9.381 19.031 -0.458 1.00 1.00 H new ATOM 521 N ASN A 37 10.777 15.861 -2.023 1.00 1.00 N ATOM 522 CA ASN A 37 12.097 15.280 -1.826 1.00 1.00 C ATOM 523 C ASN A 37 12.997 15.753 -2.964 1.00 1.00 C ATOM 524 O ASN A 37 12.501 16.043 -4.057 1.00 1.00 O ATOM 525 CB ASN A 37 11.994 13.750 -1.794 1.00 1.00 C ATOM 526 CG ASN A 37 13.196 13.120 -1.094 1.00 1.00 C ATOM 527 OD1 ASN A 37 13.128 12.812 0.089 1.00 1.00 O ATOM 528 ND2 ASN A 37 14.311 12.922 -1.791 1.00 1.00 N ATOM 0 H ASN A 37 10.431 15.774 -2.979 1.00 1.00 H new ATOM 0 HA ASN A 37 12.522 15.599 -0.874 1.00 1.00 H new ATOM 0 HB2 ASN A 37 11.078 13.457 -1.280 1.00 1.00 H new ATOM 0 HB3 ASN A 37 11.924 13.368 -2.813 1.00 1.00 H new ATOM 0 HD21 ASN A 37 15.127 12.508 -1.341 1.00 1.00 H new ATOM 0 HD22 ASN A 37 14.350 13.185 -2.776 1.00 1.00 H new ATOM 535 N TYR A 38 14.312 15.833 -2.727 1.00 1.00 N ATOM 536 CA TYR A 38 15.239 16.063 -3.823 1.00 1.00 C ATOM 537 C TYR A 38 15.179 14.865 -4.766 1.00 1.00 C ATOM 538 O TYR A 38 15.161 13.720 -4.317 1.00 1.00 O ATOM 539 CB TYR A 38 16.680 16.311 -3.355 1.00 1.00 C ATOM 540 CG TYR A 38 17.602 16.582 -4.535 1.00 1.00 C ATOM 541 CD1 TYR A 38 17.606 17.860 -5.128 1.00 1.00 C ATOM 542 CD2 TYR A 38 18.173 15.501 -5.235 1.00 1.00 C ATOM 543 CE1 TYR A 38 18.080 18.030 -6.441 1.00 1.00 C ATOM 544 CE2 TYR A 38 18.576 15.659 -6.574 1.00 1.00 C ATOM 545 CZ TYR A 38 18.464 16.911 -7.201 1.00 1.00 C ATOM 546 OH TYR A 38 18.715 17.015 -8.540 1.00 1.00 O ATOM 0 H TYR A 38 14.743 15.743 -1.807 1.00 1.00 H new ATOM 0 HA TYR A 38 14.934 16.975 -4.337 1.00 1.00 H new ATOM 0 HB2 TYR A 38 16.702 17.159 -2.670 1.00 1.00 H new ATOM 0 HB3 TYR A 38 17.040 15.444 -2.801 1.00 1.00 H new ATOM 0 HD1 TYR A 38 17.244 18.712 -4.572 1.00 1.00 H new ATOM 0 HD2 TYR A 38 18.302 14.548 -4.743 1.00 1.00 H new ATOM 0 HE1 TYR A 38 18.149 19.021 -6.866 1.00 1.00 H new ATOM 0 HE2 TYR A 38 18.972 14.816 -7.121 1.00 1.00 H new ATOM 0 HH TYR A 38 18.119 17.686 -8.933 1.00 1.00 H new ATOM 556 N VAL A 39 15.164 15.150 -6.062 1.00 1.00 N ATOM 557 CA VAL A 39 15.284 14.217 -7.167 1.00 1.00 C ATOM 558 C VAL A 39 15.343 15.111 -8.408 1.00 1.00 C ATOM 559 O VAL A 39 15.104 16.320 -8.302 1.00 1.00 O ATOM 560 CB VAL A 39 14.137 13.181 -7.158 1.00 1.00 C ATOM 561 CG1 VAL A 39 12.766 13.844 -7.034 1.00 1.00 C ATOM 562 CG2 VAL A 39 14.141 12.250 -8.376 1.00 1.00 C ATOM 0 H VAL A 39 15.060 16.111 -6.388 1.00 1.00 H new ATOM 0 HA VAL A 39 16.173 13.588 -7.118 1.00 1.00 H new ATOM 0 HB VAL A 39 14.324 12.571 -6.275 1.00 1.00 H new ATOM 0 HG11 VAL A 39 11.990 13.078 -7.032 1.00 1.00 H new ATOM 0 HG12 VAL A 39 12.719 14.411 -6.104 1.00 1.00 H new ATOM 0 HG13 VAL A 39 12.609 14.517 -7.877 1.00 1.00 H new ATOM 0 HG21 VAL A 39 13.309 11.550 -8.302 1.00 1.00 H new ATOM 0 HG22 VAL A 39 14.038 12.841 -9.286 1.00 1.00 H new ATOM 0 HG23 VAL A 39 15.079 11.696 -8.407 1.00 1.00 H new ATOM 572 N PHE A 40 15.705 14.545 -9.562 1.00 1.00 N ATOM 573 CA PHE A 40 15.850 15.320 -10.782 1.00 1.00 C ATOM 574 C PHE A 40 14.548 16.078 -11.093 1.00 1.00 C ATOM 575 O PHE A 40 13.463 15.587 -10.778 1.00 1.00 O ATOM 576 CB PHE A 40 16.250 14.410 -11.956 1.00 1.00 C ATOM 577 CG PHE A 40 15.087 13.754 -12.686 1.00 1.00 C ATOM 578 CD1 PHE A 40 14.560 12.529 -12.238 1.00 1.00 C ATOM 579 CD2 PHE A 40 14.545 14.371 -13.831 1.00 1.00 C ATOM 580 CE1 PHE A 40 13.512 11.914 -12.945 1.00 1.00 C ATOM 581 CE2 PHE A 40 13.499 13.755 -14.538 1.00 1.00 C ATOM 582 CZ PHE A 40 12.986 12.524 -14.098 1.00 1.00 C ATOM 0 H PHE A 40 15.902 13.550 -9.670 1.00 1.00 H new ATOM 0 HA PHE A 40 16.644 16.052 -10.637 1.00 1.00 H new ATOM 0 HB2 PHE A 40 16.824 14.998 -12.672 1.00 1.00 H new ATOM 0 HB3 PHE A 40 16.912 13.629 -11.582 1.00 1.00 H new ATOM 0 HD1 PHE A 40 14.961 12.061 -11.351 1.00 1.00 H new ATOM 0 HD2 PHE A 40 14.935 15.321 -14.166 1.00 1.00 H new ATOM 0 HE1 PHE A 40 13.110 10.972 -12.602 1.00 1.00 H new ATOM 0 HE2 PHE A 40 13.090 14.228 -15.419 1.00 1.00 H new ATOM 0 HZ PHE A 40 12.187 12.046 -14.645 1.00 1.00 H new ATOM 592 N PRO A 41 14.609 17.246 -11.742 1.00 1.00 N ATOM 593 CA PRO A 41 15.823 17.989 -12.008 1.00 1.00 C ATOM 594 C PRO A 41 16.307 18.635 -10.705 1.00 1.00 C ATOM 595 O PRO A 41 17.504 18.655 -10.424 1.00 1.00 O ATOM 596 CB PRO A 41 15.416 19.022 -13.061 1.00 1.00 C ATOM 597 CG PRO A 41 13.948 19.308 -12.744 1.00 1.00 C ATOM 598 CD PRO A 41 13.439 17.957 -12.235 1.00 1.00 C ATOM 0 HA PRO A 41 16.649 17.378 -12.370 1.00 1.00 H new ATOM 0 HB2 PRO A 41 16.023 19.924 -12.992 1.00 1.00 H new ATOM 0 HB3 PRO A 41 15.538 18.632 -14.072 1.00 1.00 H new ATOM 0 HG2 PRO A 41 13.842 20.089 -11.991 1.00 1.00 H new ATOM 0 HG3 PRO A 41 13.401 19.639 -13.627 1.00 1.00 H new ATOM 0 HD2 PRO A 41 12.702 18.091 -11.443 1.00 1.00 H new ATOM 0 HD3 PRO A 41 12.951 17.398 -13.034 1.00 1.00 H new ATOM 606 N ALA A 42 15.373 19.134 -9.890 1.00 1.00 N ATOM 607 CA ALA A 42 15.716 19.957 -8.743 1.00 1.00 C ATOM 608 C ALA A 42 14.570 20.005 -7.743 1.00 1.00 C ATOM 609 O ALA A 42 14.141 21.098 -7.381 1.00 1.00 O ATOM 610 CB ALA A 42 16.100 21.365 -9.212 1.00 1.00 C ATOM 0 H ALA A 42 14.372 18.978 -10.010 1.00 1.00 H new ATOM 0 HA ALA A 42 16.572 19.513 -8.235 1.00 1.00 H new ATOM 0 HB1 ALA A 42 16.356 21.979 -8.349 1.00 1.00 H new ATOM 0 HB2 ALA A 42 16.958 21.304 -9.882 1.00 1.00 H new ATOM 0 HB3 ALA A 42 15.259 21.815 -9.740 1.00 1.00 H new ATOM 616 N HIS A 43 14.130 18.825 -7.291 1.00 1.00 N ATOM 617 CA HIS A 43 13.072 18.578 -6.310 1.00 1.00 C ATOM 618 C HIS A 43 11.761 18.219 -6.998 1.00 1.00 C ATOM 619 O HIS A 43 11.276 18.985 -7.832 1.00 1.00 O ATOM 620 CB HIS A 43 12.834 19.732 -5.324 1.00 1.00 C ATOM 621 CG HIS A 43 14.007 20.057 -4.437 1.00 1.00 C ATOM 622 ND1 HIS A 43 14.920 21.044 -4.761 1.00 1.00 N ATOM 623 CD2 HIS A 43 14.419 19.565 -3.222 1.00 1.00 C ATOM 624 CE1 HIS A 43 15.823 21.099 -3.770 1.00 1.00 C ATOM 625 NE2 HIS A 43 15.580 20.210 -2.804 1.00 1.00 N ATOM 0 H HIS A 43 14.537 17.953 -7.629 1.00 1.00 H new ATOM 0 HA HIS A 43 13.432 17.736 -5.719 1.00 1.00 H new ATOM 0 HB2 HIS A 43 12.566 20.625 -5.889 1.00 1.00 H new ATOM 0 HB3 HIS A 43 11.979 19.484 -4.695 1.00 1.00 H new ATOM 0 HD1 HIS A 43 14.909 21.624 -5.600 1.00 1.00 H new ATOM 0 HD2 HIS A 43 13.913 18.787 -2.669 1.00 1.00 H new ATOM 0 HE1 HIS A 43 16.655 21.787 -3.755 1.00 1.00 H new ATOM 633 N LYS A 44 11.154 17.093 -6.609 1.00 1.00 N ATOM 634 CA LYS A 44 9.802 16.736 -7.022 1.00 1.00 C ATOM 635 C LYS A 44 8.919 16.597 -5.786 1.00 1.00 C ATOM 636 O LYS A 44 9.391 16.251 -4.699 1.00 1.00 O ATOM 637 CB LYS A 44 9.781 15.426 -7.814 1.00 1.00 C ATOM 638 CG LYS A 44 10.342 15.550 -9.239 1.00 1.00 C ATOM 639 CD LYS A 44 10.370 14.140 -9.855 1.00 1.00 C ATOM 640 CE LYS A 44 10.264 14.100 -11.388 1.00 1.00 C ATOM 641 NZ LYS A 44 11.548 14.392 -12.052 1.00 1.00 N ATOM 0 H LYS A 44 11.592 16.405 -5.997 1.00 1.00 H new ATOM 0 HA LYS A 44 9.425 17.527 -7.671 1.00 1.00 H new ATOM 0 HB2 LYS A 44 10.357 14.676 -7.272 1.00 1.00 H new ATOM 0 HB3 LYS A 44 8.755 15.062 -7.869 1.00 1.00 H new ATOM 0 HG2 LYS A 44 9.721 16.217 -9.838 1.00 1.00 H new ATOM 0 HG3 LYS A 44 11.344 15.979 -9.220 1.00 1.00 H new ATOM 0 HD2 LYS A 44 11.296 13.648 -9.557 1.00 1.00 H new ATOM 0 HD3 LYS A 44 9.550 13.559 -9.434 1.00 1.00 H new ATOM 0 HE2 LYS A 44 9.914 13.116 -11.699 1.00 1.00 H new ATOM 0 HE3 LYS A 44 9.517 14.823 -11.716 1.00 1.00 H new ATOM 0 HZ1 LYS A 44 11.427 15.192 -12.706 1.00 1.00 H new ATOM 0 HZ2 LYS A 44 12.262 14.635 -11.336 1.00 1.00 H new ATOM 0 HZ3 LYS A 44 11.862 13.555 -12.584 1.00 1.00 H new ATOM 655 N CYS A 45 7.630 16.873 -5.983 1.00 1.00 N ATOM 656 CA CYS A 45 6.587 16.676 -4.995 1.00 1.00 C ATOM 657 C CYS A 45 6.158 15.208 -5.025 1.00 1.00 C ATOM 658 O CYS A 45 5.527 14.772 -5.990 1.00 1.00 O ATOM 659 CB CYS A 45 5.424 17.621 -5.304 1.00 1.00 C ATOM 660 SG CYS A 45 3.989 17.375 -4.237 1.00 1.00 S ATOM 0 H CYS A 45 7.280 17.251 -6.863 1.00 1.00 H new ATOM 0 HA CYS A 45 6.944 16.905 -3.991 1.00 1.00 H new ATOM 0 HB2 CYS A 45 5.768 18.651 -5.205 1.00 1.00 H new ATOM 0 HB3 CYS A 45 5.122 17.484 -6.342 1.00 1.00 H new ATOM 665 N ILE A 46 6.545 14.435 -4.007 1.00 1.00 N ATOM 666 CA ILE A 46 6.188 13.027 -3.892 1.00 1.00 C ATOM 667 C ILE A 46 4.946 12.945 -3.010 1.00 1.00 C ATOM 668 O ILE A 46 4.722 13.818 -2.166 1.00 1.00 O ATOM 669 CB ILE A 46 7.363 12.216 -3.310 1.00 1.00 C ATOM 670 CG1 ILE A 46 8.702 12.517 -4.012 1.00 1.00 C ATOM 671 CG2 ILE A 46 7.065 10.708 -3.356 1.00 1.00 C ATOM 672 CD1 ILE A 46 8.686 12.279 -5.526 1.00 1.00 C ATOM 0 H ILE A 46 7.119 14.776 -3.236 1.00 1.00 H new ATOM 0 HA ILE A 46 5.973 12.596 -4.870 1.00 1.00 H new ATOM 0 HB ILE A 46 7.468 12.528 -2.271 1.00 1.00 H new ATOM 0 HG12 ILE A 46 8.974 13.555 -3.822 1.00 1.00 H new ATOM 0 HG13 ILE A 46 9.480 11.897 -3.566 1.00 1.00 H new ATOM 0 HG21 ILE A 46 7.909 10.158 -2.940 1.00 1.00 H new ATOM 0 HG22 ILE A 46 6.170 10.496 -2.771 1.00 1.00 H new ATOM 0 HG23 ILE A 46 6.905 10.400 -4.389 1.00 1.00 H new ATOM 0 HD11 ILE A 46 9.666 12.514 -5.942 1.00 1.00 H new ATOM 0 HD12 ILE A 46 8.448 11.235 -5.728 1.00 1.00 H new ATOM 0 HD13 ILE A 46 7.933 12.919 -5.987 1.00 1.00 H new ATOM 684 N CYS A 47 4.112 11.923 -3.215 1.00 1.00 N ATOM 685 CA CYS A 47 2.880 11.797 -2.468 1.00 1.00 C ATOM 686 C CYS A 47 2.532 10.340 -2.187 1.00 1.00 C ATOM 687 O CYS A 47 2.967 9.460 -2.928 1.00 1.00 O ATOM 688 CB CYS A 47 1.785 12.594 -3.163 1.00 1.00 C ATOM 689 SG CYS A 47 0.552 13.095 -1.972 1.00 1.00 S ATOM 0 H CYS A 47 4.276 11.178 -3.892 1.00 1.00 H new ATOM 0 HA CYS A 47 3.001 12.231 -1.476 1.00 1.00 H new ATOM 0 HB2 CYS A 47 2.213 13.471 -3.648 1.00 1.00 H new ATOM 0 HB3 CYS A 47 1.324 11.991 -3.945 1.00 1.00 H new ATOM 694 N TYR A 48 1.811 10.078 -1.087 1.00 1.00 N ATOM 695 CA TYR A 48 1.636 8.732 -0.562 1.00 1.00 C ATOM 696 C TYR A 48 0.218 8.479 -0.029 1.00 1.00 C ATOM 697 O TYR A 48 -0.335 9.283 0.732 1.00 1.00 O ATOM 698 CB TYR A 48 2.666 8.491 0.550 1.00 1.00 C ATOM 699 CG TYR A 48 4.056 9.073 0.337 1.00 1.00 C ATOM 700 CD1 TYR A 48 4.304 10.436 0.593 1.00 1.00 C ATOM 701 CD2 TYR A 48 5.114 8.245 -0.077 1.00 1.00 C ATOM 702 CE1 TYR A 48 5.585 10.973 0.394 1.00 1.00 C ATOM 703 CE2 TYR A 48 6.409 8.773 -0.231 1.00 1.00 C ATOM 704 CZ TYR A 48 6.644 10.137 0.012 1.00 1.00 C ATOM 705 OH TYR A 48 7.896 10.660 -0.123 1.00 1.00 O ATOM 0 H TYR A 48 1.336 10.798 -0.543 1.00 1.00 H new ATOM 0 HA TYR A 48 1.789 8.034 -1.385 1.00 1.00 H new ATOM 0 HB2 TYR A 48 2.266 8.899 1.478 1.00 1.00 H new ATOM 0 HB3 TYR A 48 2.767 7.415 0.692 1.00 1.00 H new ATOM 0 HD1 TYR A 48 3.504 11.071 0.944 1.00 1.00 H new ATOM 0 HD2 TYR A 48 4.932 7.200 -0.278 1.00 1.00 H new ATOM 0 HE1 TYR A 48 5.755 12.030 0.535 1.00 1.00 H new ATOM 0 HE2 TYR A 48 7.222 8.130 -0.536 1.00 1.00 H new ATOM 0 HH TYR A 48 8.519 9.953 -0.392 1.00 1.00 H new ATOM 715 N PHE A 49 -0.345 7.326 -0.399 1.00 1.00 N ATOM 716 CA PHE A 49 -1.697 6.888 -0.097 1.00 1.00 C ATOM 717 C PHE A 49 -1.598 5.557 0.654 1.00 1.00 C ATOM 718 O PHE A 49 -0.737 4.752 0.292 1.00 1.00 O ATOM 719 CB PHE A 49 -2.500 6.667 -1.398 1.00 1.00 C ATOM 720 CG PHE A 49 -2.095 7.499 -2.605 1.00 1.00 C ATOM 721 CD1 PHE A 49 -0.841 7.284 -3.198 1.00 1.00 C ATOM 722 CD2 PHE A 49 -2.893 8.563 -3.069 1.00 1.00 C ATOM 723 CE1 PHE A 49 -0.226 8.326 -3.900 1.00 1.00 C ATOM 724 CE2 PHE A 49 -2.356 9.489 -3.984 1.00 1.00 C ATOM 725 CZ PHE A 49 -0.989 9.429 -4.320 1.00 1.00 C ATOM 0 H PHE A 49 0.167 6.637 -0.950 1.00 1.00 H new ATOM 0 HA PHE A 49 -2.204 7.646 0.500 1.00 1.00 H new ATOM 0 HB2 PHE A 49 -2.423 5.614 -1.670 1.00 1.00 H new ATOM 0 HB3 PHE A 49 -3.551 6.865 -1.186 1.00 1.00 H new ATOM 0 HD1 PHE A 49 -0.356 6.323 -3.113 1.00 1.00 H new ATOM 0 HD2 PHE A 49 -3.911 8.668 -2.725 1.00 1.00 H new ATOM 0 HE1 PHE A 49 0.831 8.283 -4.118 1.00 1.00 H new ATOM 0 HE2 PHE A 49 -2.990 10.243 -4.427 1.00 1.00 H new ATOM 0 HZ PHE A 49 -0.533 10.222 -4.894 1.00 1.00 H new ATOM 735 N PRO A 50 -2.460 5.296 1.651 1.00 1.00 N ATOM 736 CA PRO A 50 -2.570 3.999 2.306 1.00 1.00 C ATOM 737 C PRO A 50 -2.930 2.965 1.240 1.00 1.00 C ATOM 738 O PRO A 50 -3.865 3.185 0.473 1.00 1.00 O ATOM 739 CB PRO A 50 -3.672 4.157 3.359 1.00 1.00 C ATOM 740 CG PRO A 50 -4.533 5.297 2.817 1.00 1.00 C ATOM 741 CD PRO A 50 -3.525 6.179 2.081 1.00 1.00 C ATOM 0 HA PRO A 50 -1.650 3.668 2.787 1.00 1.00 H new ATOM 0 HB2 PRO A 50 -4.249 3.240 3.475 1.00 1.00 H new ATOM 0 HB3 PRO A 50 -3.258 4.399 4.338 1.00 1.00 H new ATOM 0 HG2 PRO A 50 -5.311 4.930 2.147 1.00 1.00 H new ATOM 0 HG3 PRO A 50 -5.033 5.840 3.619 1.00 1.00 H new ATOM 0 HD2 PRO A 50 -3.989 6.674 1.228 1.00 1.00 H new ATOM 0 HD3 PRO A 50 -3.142 6.963 2.735 1.00 1.00 H new ATOM 749 N CYS A 51 -2.172 1.869 1.151 1.00 1.00 N ATOM 750 CA CYS A 51 -2.289 0.965 0.017 1.00 1.00 C ATOM 751 C CYS A 51 -1.705 -0.400 0.378 1.00 1.00 C ATOM 752 O CYS A 51 -0.585 -0.727 -0.012 1.00 1.00 O ATOM 753 CB CYS A 51 -1.562 1.655 -1.138 1.00 1.00 C ATOM 754 SG CYS A 51 -1.138 0.711 -2.614 1.00 1.00 S ATOM 755 OXT CYS A 51 -2.482 -1.178 1.181 1.00 0.00 O ATOM 0 H CYS A 51 -1.479 1.593 1.846 1.00 1.00 H new ATOM 0 HA CYS A 51 -3.322 0.768 -0.270 1.00 1.00 H new ATOM 0 HB2 CYS A 51 -2.178 2.496 -1.455 1.00 1.00 H new ATOM 0 HB3 CYS A 51 -0.636 2.070 -0.739 1.00 1.00 H new