USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 325 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 22 TYR OH : rot -105:sc= 0.777 USER MOD Set 1.2: A 27 GLN : amide:sc= 0.378 K(o=1.2,f=-2.2!) USER MOD Single : A 1 CYS N :NH3+ -154:sc= 1.17 (180deg=0.488) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -160:sc= -0.106 (180deg=-0.76) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -4.4! C(o=-4.4!,f=-7.3!) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN :FLIP amide:sc= -3.53! C(o=-11!,f=-3.5!) USER MOD Single : A 28 GLN : amide:sc= -0.41 X(o=-0.41,f=-0.9) USER MOD Single : A 29 SER OG : rot 180:sc= -0.0284 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ -152:sc= -1.22 (180deg=-2.55!) USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.971 -10.489 -1.327 1.00 0.00 N ATOM 2 CA CYS A 1 3.531 -9.063 -1.348 1.00 0.00 C ATOM 3 C CYS A 1 3.702 -8.454 0.052 1.00 0.00 C ATOM 4 O CYS A 1 3.675 -9.152 1.045 1.00 0.00 O ATOM 5 CB CYS A 1 2.055 -8.995 -1.751 1.00 0.00 C ATOM 6 SG CYS A 1 1.152 -10.357 -0.977 1.00 0.00 S ATOM 0 H1 CYS A 1 4.277 -10.772 -2.280 1.00 0.00 H new ATOM 0 H2 CYS A 1 4.763 -10.598 -0.662 1.00 0.00 H new ATOM 0 H3 CYS A 1 3.180 -11.092 -1.024 1.00 0.00 H new ATOM 0 HA CYS A 1 4.134 -8.506 -2.065 1.00 0.00 H new ATOM 0 HB2 CYS A 1 1.627 -8.041 -1.444 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.961 -9.052 -2.835 1.00 0.00 H new ATOM 13 N GLY A 2 3.877 -7.159 0.143 1.00 0.00 N ATOM 14 CA GLY A 2 4.044 -6.523 1.484 1.00 0.00 C ATOM 15 C GLY A 2 2.696 -6.488 2.214 1.00 0.00 C ATOM 16 O GLY A 2 1.651 -6.408 1.602 1.00 0.00 O ATOM 0 H GLY A 2 3.911 -6.518 -0.650 1.00 0.00 H new ATOM 0 HA2 GLY A 2 4.772 -7.081 2.073 1.00 0.00 H new ATOM 0 HA3 GLY A 2 4.433 -5.511 1.371 1.00 0.00 H new ATOM 20 N SER A 3 2.717 -6.544 3.524 1.00 0.00 N ATOM 21 CA SER A 3 1.442 -6.515 4.308 1.00 0.00 C ATOM 22 C SER A 3 1.272 -5.137 4.958 1.00 0.00 C ATOM 23 O SER A 3 2.000 -4.213 4.665 1.00 0.00 O ATOM 24 CB SER A 3 1.490 -7.589 5.395 1.00 0.00 C ATOM 25 OG SER A 3 1.655 -8.863 4.787 1.00 0.00 O ATOM 0 H SER A 3 3.566 -6.609 4.086 1.00 0.00 H new ATOM 0 HA SER A 3 0.601 -6.708 3.642 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.313 -7.391 6.082 1.00 0.00 H new ATOM 0 HB3 SER A 3 0.572 -7.570 5.983 1.00 0.00 H new ATOM 0 HG SER A 3 1.688 -9.555 5.481 1.00 0.00 H new ATOM 31 N LYS A 4 0.312 -4.993 5.841 1.00 0.00 N ATOM 32 CA LYS A 4 0.094 -3.673 6.511 1.00 0.00 C ATOM 33 C LYS A 4 1.434 -3.006 6.791 1.00 0.00 C ATOM 34 O LYS A 4 2.266 -3.546 7.494 1.00 0.00 O ATOM 35 CB LYS A 4 -0.612 -3.882 7.860 1.00 0.00 C ATOM 36 CG LYS A 4 -0.677 -2.547 8.638 1.00 0.00 C ATOM 37 CD LYS A 4 -0.419 -2.793 10.136 1.00 0.00 C ATOM 38 CE LYS A 4 -1.721 -3.197 10.839 1.00 0.00 C ATOM 39 NZ LYS A 4 -1.425 -4.236 11.864 1.00 0.00 N ATOM 0 H LYS A 4 -0.329 -5.733 6.126 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.513 -3.051 5.853 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.619 -4.266 7.697 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.077 -4.629 8.447 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.063 -1.851 8.243 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.654 -2.085 8.501 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.328 -3.577 10.260 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -0.014 -1.891 10.595 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -2.179 -2.327 11.309 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.437 -3.581 10.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -2.306 -4.512 12.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.006 -5.069 11.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.756 -3.854 12.563 1.00 0.00 H new ATOM 53 N ARG A 5 1.647 -1.828 6.278 1.00 0.00 N ATOM 54 CA ARG A 5 2.928 -1.144 6.557 1.00 0.00 C ATOM 55 C ARG A 5 4.055 -2.134 6.290 1.00 0.00 C ATOM 56 O ARG A 5 4.511 -2.836 7.173 1.00 0.00 O ATOM 57 CB ARG A 5 2.921 -0.704 8.022 1.00 0.00 C ATOM 58 CG ARG A 5 4.021 0.324 8.277 1.00 0.00 C ATOM 59 CD ARG A 5 3.889 0.830 9.718 1.00 0.00 C ATOM 60 NE ARG A 5 4.040 -0.322 10.656 1.00 0.00 N ATOM 61 CZ ARG A 5 3.334 -0.379 11.756 1.00 0.00 C ATOM 62 NH1 ARG A 5 2.495 0.579 12.056 1.00 0.00 N ATOM 63 NH2 ARG A 5 3.463 -1.399 12.559 1.00 0.00 N ATOM 0 H ARG A 5 0.994 -1.317 5.684 1.00 0.00 H new ATOM 0 HA ARG A 5 3.068 -0.267 5.925 1.00 0.00 H new ATOM 0 HB2 ARG A 5 1.950 -0.277 8.275 1.00 0.00 H new ATOM 0 HB3 ARG A 5 3.067 -1.569 8.668 1.00 0.00 H new ATOM 0 HG2 ARG A 5 5.002 -0.125 8.121 1.00 0.00 H new ATOM 0 HG3 ARG A 5 3.935 1.153 7.575 1.00 0.00 H new ATOM 0 HD2 ARG A 5 4.649 1.584 9.923 1.00 0.00 H new ATOM 0 HD3 ARG A 5 2.920 1.307 9.862 1.00 0.00 H new ATOM 0 HE ARG A 5 4.698 -1.070 10.438 1.00 0.00 H new ATOM 0 HH11 ARG A 5 2.388 1.377 11.430 1.00 0.00 H new ATOM 0 HH12 ARG A 5 1.948 0.527 12.915 1.00 0.00 H new ATOM 0 HH21 ARG A 5 4.113 -2.150 12.329 1.00 0.00 H new ATOM 0 HH22 ARG A 5 2.913 -1.445 13.417 1.00 0.00 H new ATOM 77 N ALA A 6 4.481 -2.212 5.066 1.00 0.00 N ATOM 78 CA ALA A 6 5.555 -3.178 4.706 1.00 0.00 C ATOM 79 C ALA A 6 5.989 -2.949 3.257 1.00 0.00 C ATOM 80 O ALA A 6 5.196 -2.970 2.337 1.00 0.00 O ATOM 81 CB ALA A 6 5.021 -4.609 4.853 1.00 0.00 C ATOM 0 H ALA A 6 4.131 -1.646 4.293 1.00 0.00 H new ATOM 0 HA ALA A 6 6.409 -3.032 5.368 1.00 0.00 H new ATOM 0 HB1 ALA A 6 5.805 -5.319 4.590 1.00 0.00 H new ATOM 0 HB2 ALA A 6 4.710 -4.777 5.884 1.00 0.00 H new ATOM 0 HB3 ALA A 6 4.168 -4.749 4.189 1.00 0.00 H new ATOM 87 N TRP A 7 7.266 -2.720 3.077 1.00 0.00 N ATOM 88 CA TRP A 7 7.854 -2.464 1.724 1.00 0.00 C ATOM 89 C TRP A 7 7.002 -3.073 0.594 1.00 0.00 C ATOM 90 O TRP A 7 6.450 -4.147 0.727 1.00 0.00 O ATOM 91 CB TRP A 7 9.256 -3.076 1.708 1.00 0.00 C ATOM 92 CG TRP A 7 9.732 -3.227 0.304 1.00 0.00 C ATOM 93 CD1 TRP A 7 10.213 -2.231 -0.472 1.00 0.00 C ATOM 94 CD2 TRP A 7 9.778 -4.434 -0.500 1.00 0.00 C ATOM 95 NE1 TRP A 7 10.551 -2.753 -1.706 1.00 0.00 N ATOM 96 CE2 TRP A 7 10.299 -4.110 -1.773 1.00 0.00 C ATOM 97 CE3 TRP A 7 9.419 -5.769 -0.248 1.00 0.00 C ATOM 98 CZ2 TRP A 7 10.459 -5.078 -2.765 1.00 0.00 C ATOM 99 CZ3 TRP A 7 9.578 -6.746 -1.239 1.00 0.00 C ATOM 100 CH2 TRP A 7 10.096 -6.403 -2.496 1.00 0.00 C ATOM 0 H TRP A 7 7.947 -2.699 3.836 1.00 0.00 H new ATOM 0 HA TRP A 7 7.887 -1.389 1.546 1.00 0.00 H new ATOM 0 HB2 TRP A 7 9.944 -2.443 2.268 1.00 0.00 H new ATOM 0 HB3 TRP A 7 9.243 -4.047 2.202 1.00 0.00 H new ATOM 0 HD1 TRP A 7 10.316 -1.197 -0.177 1.00 0.00 H new ATOM 0 HE1 TRP A 7 10.939 -2.204 -2.473 1.00 0.00 H new ATOM 0 HE3 TRP A 7 9.018 -6.044 0.716 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 10.859 -4.808 -3.731 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 9.300 -7.769 -1.034 1.00 0.00 H new ATOM 0 HH2 TRP A 7 10.215 -7.161 -3.256 1.00 0.00 H new ATOM 111 N CYS A 8 6.905 -2.384 -0.523 1.00 0.00 N ATOM 112 CA CYS A 8 6.105 -2.913 -1.679 1.00 0.00 C ATOM 113 C CYS A 8 6.917 -2.833 -2.978 1.00 0.00 C ATOM 114 O CYS A 8 7.811 -2.023 -3.124 1.00 0.00 O ATOM 115 CB CYS A 8 4.835 -2.079 -1.879 1.00 0.00 C ATOM 116 SG CYS A 8 5.083 -0.373 -1.334 1.00 0.00 S ATOM 0 H CYS A 8 7.346 -1.478 -0.684 1.00 0.00 H new ATOM 0 HA CYS A 8 5.850 -3.948 -1.452 1.00 0.00 H new ATOM 0 HB2 CYS A 8 4.551 -2.090 -2.931 1.00 0.00 H new ATOM 0 HB3 CYS A 8 4.011 -2.526 -1.322 1.00 0.00 H new ATOM 121 N LYS A 9 6.564 -3.646 -3.938 1.00 0.00 N ATOM 122 CA LYS A 9 7.248 -3.610 -5.250 1.00 0.00 C ATOM 123 C LYS A 9 6.506 -2.579 -6.121 1.00 0.00 C ATOM 124 O LYS A 9 7.101 -1.803 -6.841 1.00 0.00 O ATOM 125 CB LYS A 9 7.127 -4.990 -5.909 1.00 0.00 C ATOM 126 CG LYS A 9 8.364 -5.855 -5.646 1.00 0.00 C ATOM 127 CD LYS A 9 8.127 -7.241 -6.261 1.00 0.00 C ATOM 128 CE LYS A 9 9.304 -8.168 -5.953 1.00 0.00 C ATOM 129 NZ LYS A 9 10.582 -7.473 -6.278 1.00 0.00 N ATOM 0 H LYS A 9 5.820 -4.340 -3.861 1.00 0.00 H new ATOM 0 HA LYS A 9 8.300 -3.348 -5.138 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.241 -5.498 -5.529 1.00 0.00 H new ATOM 0 HB3 LYS A 9 6.989 -4.869 -6.984 1.00 0.00 H new ATOM 0 HG2 LYS A 9 9.249 -5.393 -6.083 1.00 0.00 H new ATOM 0 HG3 LYS A 9 8.545 -5.942 -4.575 1.00 0.00 H new ATOM 0 HD2 LYS A 9 7.206 -7.669 -5.866 1.00 0.00 H new ATOM 0 HD3 LYS A 9 7.999 -7.151 -7.340 1.00 0.00 H new ATOM 0 HE2 LYS A 9 9.290 -8.454 -4.901 1.00 0.00 H new ATOM 0 HE3 LYS A 9 9.219 -9.086 -6.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 11.339 -8.176 -6.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 10.469 -6.932 -7.159 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 10.832 -6.825 -5.504 1.00 0.00 H new ATOM 143 N GLU A 10 5.196 -2.589 -6.032 1.00 0.00 N ATOM 144 CA GLU A 10 4.330 -1.645 -6.817 1.00 0.00 C ATOM 145 C GLU A 10 2.954 -1.542 -6.141 1.00 0.00 C ATOM 146 O GLU A 10 2.730 -2.073 -5.071 1.00 0.00 O ATOM 147 CB GLU A 10 4.122 -2.158 -8.250 1.00 0.00 C ATOM 148 CG GLU A 10 5.301 -1.768 -9.144 1.00 0.00 C ATOM 149 CD GLU A 10 5.352 -0.242 -9.276 1.00 0.00 C ATOM 150 OE1 GLU A 10 4.346 0.331 -9.661 1.00 0.00 O ATOM 151 OE2 GLU A 10 6.391 0.327 -8.985 1.00 0.00 O ATOM 0 H GLU A 10 4.676 -3.229 -5.432 1.00 0.00 H new ATOM 0 HA GLU A 10 4.823 -0.674 -6.849 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.010 -3.242 -8.240 1.00 0.00 H new ATOM 0 HB3 GLU A 10 3.199 -1.746 -8.658 1.00 0.00 H new ATOM 0 HG2 GLU A 10 6.233 -2.139 -8.719 1.00 0.00 H new ATOM 0 HG3 GLU A 10 5.194 -2.226 -10.127 1.00 0.00 H new ATOM 158 N LYS A 11 2.030 -0.856 -6.769 1.00 0.00 N ATOM 159 CA LYS A 11 0.662 -0.710 -6.183 1.00 0.00 C ATOM 160 C LYS A 11 -0.057 -2.064 -6.187 1.00 0.00 C ATOM 161 O LYS A 11 -0.681 -2.456 -5.223 1.00 0.00 O ATOM 162 CB LYS A 11 -0.151 0.282 -7.026 1.00 0.00 C ATOM 163 CG LYS A 11 -1.463 0.612 -6.306 1.00 0.00 C ATOM 164 CD LYS A 11 -2.255 1.642 -7.118 1.00 0.00 C ATOM 165 CE LYS A 11 -3.386 2.227 -6.259 1.00 0.00 C ATOM 166 NZ LYS A 11 -4.531 1.275 -6.202 1.00 0.00 N ATOM 0 H LYS A 11 2.166 -0.389 -7.666 1.00 0.00 H new ATOM 0 HA LYS A 11 0.753 -0.347 -5.159 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.425 1.193 -7.190 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.360 -0.144 -8.007 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.054 -0.294 -6.175 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.254 1.003 -5.310 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.593 2.439 -7.455 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -2.670 1.173 -8.011 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -3.021 2.429 -5.252 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.715 3.179 -6.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.291 1.680 -5.619 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.887 1.103 -7.164 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.215 0.377 -5.784 1.00 0.00 H new ATOM 180 N LYS A 12 0.011 -2.764 -7.287 1.00 0.00 N ATOM 181 CA LYS A 12 -0.678 -4.085 -7.402 1.00 0.00 C ATOM 182 C LYS A 12 0.142 -5.169 -6.698 1.00 0.00 C ATOM 183 O LYS A 12 -0.318 -6.274 -6.492 1.00 0.00 O ATOM 184 CB LYS A 12 -0.830 -4.417 -8.903 1.00 0.00 C ATOM 185 CG LYS A 12 -0.322 -5.837 -9.212 1.00 0.00 C ATOM 186 CD LYS A 12 -0.394 -6.100 -10.721 1.00 0.00 C ATOM 187 CE LYS A 12 0.842 -5.511 -11.410 1.00 0.00 C ATOM 188 NZ LYS A 12 0.622 -5.476 -12.884 1.00 0.00 N ATOM 0 H LYS A 12 0.521 -2.474 -8.122 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.658 -4.042 -6.928 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.877 -4.331 -9.193 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.274 -3.692 -9.497 1.00 0.00 H new ATOM 0 HG2 LYS A 12 0.704 -5.949 -8.863 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.923 -6.572 -8.677 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.451 -7.172 -10.910 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.299 -5.655 -11.134 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.035 -4.505 -11.037 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.722 -6.111 -11.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.461 -5.076 -13.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.458 -6.442 -13.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.207 -4.886 -13.097 1.00 0.00 H new ATOM 202 N ASP A 13 1.360 -4.877 -6.358 1.00 0.00 N ATOM 203 CA ASP A 13 2.221 -5.890 -5.710 1.00 0.00 C ATOM 204 C ASP A 13 2.005 -5.925 -4.192 1.00 0.00 C ATOM 205 O ASP A 13 2.658 -6.676 -3.495 1.00 0.00 O ATOM 206 CB ASP A 13 3.665 -5.531 -6.015 1.00 0.00 C ATOM 207 CG ASP A 13 4.086 -6.131 -7.361 1.00 0.00 C ATOM 208 OD1 ASP A 13 3.652 -7.233 -7.661 1.00 0.00 O ATOM 209 OD2 ASP A 13 4.827 -5.475 -8.073 1.00 0.00 O ATOM 0 H ASP A 13 1.799 -3.968 -6.504 1.00 0.00 H new ATOM 0 HA ASP A 13 1.971 -6.878 -6.096 1.00 0.00 H new ATOM 0 HB2 ASP A 13 3.781 -4.447 -6.039 1.00 0.00 H new ATOM 0 HB3 ASP A 13 4.315 -5.903 -5.223 1.00 0.00 H new ATOM 214 N CYS A 14 1.101 -5.145 -3.659 1.00 0.00 N ATOM 215 CA CYS A 14 0.881 -5.183 -2.195 1.00 0.00 C ATOM 216 C CYS A 14 -0.103 -6.310 -1.884 1.00 0.00 C ATOM 217 O CYS A 14 -1.023 -6.570 -2.634 1.00 0.00 O ATOM 218 CB CYS A 14 0.287 -3.854 -1.734 1.00 0.00 C ATOM 219 SG CYS A 14 1.604 -2.663 -1.366 1.00 0.00 S ATOM 0 H CYS A 14 0.513 -4.490 -4.175 1.00 0.00 H new ATOM 0 HA CYS A 14 1.826 -5.352 -1.679 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.368 -3.454 -2.508 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -0.327 -4.011 -0.847 1.00 0.00 H new ATOM 224 N CYS A 15 0.092 -6.991 -0.788 1.00 0.00 N ATOM 225 CA CYS A 15 -0.810 -8.100 -0.436 1.00 0.00 C ATOM 226 C CYS A 15 -2.240 -7.582 -0.428 1.00 0.00 C ATOM 227 O CYS A 15 -2.513 -6.499 0.049 1.00 0.00 O ATOM 228 CB CYS A 15 -0.448 -8.590 0.966 1.00 0.00 C ATOM 229 SG CYS A 15 0.940 -9.765 0.941 1.00 0.00 S ATOM 0 H CYS A 15 0.846 -6.818 -0.123 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.715 -8.914 -1.155 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.189 -7.736 1.593 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.318 -9.066 1.419 1.00 0.00 H new ATOM 234 N CYS A 16 -3.157 -8.350 -0.942 1.00 0.00 N ATOM 235 CA CYS A 16 -4.583 -7.910 -0.949 1.00 0.00 C ATOM 236 C CYS A 16 -4.853 -7.090 0.323 1.00 0.00 C ATOM 237 O CYS A 16 -4.258 -7.331 1.353 1.00 0.00 O ATOM 238 CB CYS A 16 -5.480 -9.151 -0.971 1.00 0.00 C ATOM 239 SG CYS A 16 -7.213 -8.657 -1.122 1.00 0.00 S ATOM 0 H CYS A 16 -2.983 -9.265 -1.359 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.791 -7.297 -1.826 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -5.203 -9.796 -1.805 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -5.336 -9.730 -0.059 1.00 0.00 H new ATOM 244 N GLY A 17 -5.737 -6.127 0.269 1.00 0.00 N ATOM 245 CA GLY A 17 -6.020 -5.312 1.487 1.00 0.00 C ATOM 246 C GLY A 17 -4.890 -4.321 1.767 1.00 0.00 C ATOM 247 O GLY A 17 -4.938 -3.598 2.737 1.00 0.00 O ATOM 0 H GLY A 17 -6.272 -5.871 -0.561 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.957 -4.771 1.355 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.150 -5.971 2.346 1.00 0.00 H new ATOM 251 N TYR A 18 -3.871 -4.269 0.951 1.00 0.00 N ATOM 252 CA TYR A 18 -2.765 -3.305 1.239 1.00 0.00 C ATOM 253 C TYR A 18 -2.324 -2.569 -0.037 1.00 0.00 C ATOM 254 O TYR A 18 -2.544 -3.024 -1.141 1.00 0.00 O ATOM 255 CB TYR A 18 -1.598 -4.061 1.873 1.00 0.00 C ATOM 256 CG TYR A 18 -2.065 -4.680 3.173 1.00 0.00 C ATOM 257 CD1 TYR A 18 -2.461 -3.856 4.235 1.00 0.00 C ATOM 258 CD2 TYR A 18 -2.099 -6.073 3.320 1.00 0.00 C ATOM 259 CE1 TYR A 18 -2.888 -4.424 5.441 1.00 0.00 C ATOM 260 CE2 TYR A 18 -2.526 -6.640 4.530 1.00 0.00 C ATOM 261 CZ TYR A 18 -2.918 -5.814 5.590 1.00 0.00 C ATOM 262 OH TYR A 18 -3.338 -6.369 6.781 1.00 0.00 O ATOM 0 H TYR A 18 -3.755 -4.839 0.113 1.00 0.00 H new ATOM 0 HA TYR A 18 -3.122 -2.547 1.936 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -1.237 -4.835 1.195 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -0.764 -3.383 2.056 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -2.437 -2.782 4.123 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -1.797 -6.710 2.502 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -3.195 -3.788 6.258 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -2.552 -7.714 4.644 1.00 0.00 H new ATOM 0 HH TYR A 18 -3.300 -7.346 6.718 1.00 0.00 H new ATOM 272 N ASN A 19 -1.733 -1.405 0.122 1.00 0.00 N ATOM 273 CA ASN A 19 -1.302 -0.588 -1.060 1.00 0.00 C ATOM 274 C ASN A 19 0.147 -0.124 -0.888 1.00 0.00 C ATOM 275 O ASN A 19 0.709 -0.242 0.169 1.00 0.00 O ATOM 276 CB ASN A 19 -2.202 0.640 -1.141 1.00 0.00 C ATOM 277 CG ASN A 19 -1.705 1.567 -2.241 1.00 0.00 C ATOM 278 OD1 ASN A 19 -1.636 1.179 -3.384 1.00 0.00 O ATOM 279 ND2 ASN A 19 -1.347 2.782 -1.941 1.00 0.00 N ATOM 0 H ASN A 19 -1.530 -0.983 1.028 1.00 0.00 H new ATOM 0 HA ASN A 19 -1.375 -1.191 -1.965 1.00 0.00 H new ATOM 0 HB2 ASN A 19 -3.229 0.337 -1.343 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -2.206 1.164 -0.185 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -1.008 3.409 -2.671 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -1.406 3.108 -0.976 1.00 0.00 H new ATOM 286 N CYS A 20 0.755 0.418 -1.919 1.00 0.00 N ATOM 287 CA CYS A 20 2.175 0.886 -1.798 1.00 0.00 C ATOM 288 C CYS A 20 2.206 2.355 -1.353 1.00 0.00 C ATOM 289 O CYS A 20 1.866 3.251 -2.100 1.00 0.00 O ATOM 290 CB CYS A 20 2.867 0.749 -3.165 1.00 0.00 C ATOM 291 SG CYS A 20 4.681 0.724 -2.989 1.00 0.00 S ATOM 0 H CYS A 20 0.331 0.556 -2.836 1.00 0.00 H new ATOM 0 HA CYS A 20 2.695 0.279 -1.057 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.534 -0.167 -3.653 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.573 1.578 -3.809 1.00 0.00 H new ATOM 296 N VAL A 21 2.614 2.599 -0.135 1.00 0.00 N ATOM 297 CA VAL A 21 2.675 4.002 0.386 1.00 0.00 C ATOM 298 C VAL A 21 4.125 4.487 0.399 1.00 0.00 C ATOM 299 O VAL A 21 5.015 3.792 0.845 1.00 0.00 O ATOM 300 CB VAL A 21 2.100 4.032 1.820 1.00 0.00 C ATOM 301 CG1 VAL A 21 2.917 4.978 2.713 1.00 0.00 C ATOM 302 CG2 VAL A 21 0.642 4.515 1.794 1.00 0.00 C ATOM 0 H VAL A 21 2.910 1.883 0.528 1.00 0.00 H new ATOM 0 HA VAL A 21 2.089 4.658 -0.258 1.00 0.00 H new ATOM 0 HB VAL A 21 2.150 3.021 2.224 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.495 4.984 3.718 1.00 0.00 H new ATOM 0 HG12 VAL A 21 3.951 4.636 2.755 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.885 5.986 2.300 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.246 4.532 2.809 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.599 5.518 1.370 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.045 3.837 1.184 1.00 0.00 H new ATOM 312 N TYR A 22 4.373 5.679 -0.070 1.00 0.00 N ATOM 313 CA TYR A 22 5.769 6.191 -0.062 1.00 0.00 C ATOM 314 C TYR A 22 6.207 6.418 1.386 1.00 0.00 C ATOM 315 O TYR A 22 5.437 6.856 2.219 1.00 0.00 O ATOM 316 CB TYR A 22 5.872 7.510 -0.834 1.00 0.00 C ATOM 317 CG TYR A 22 7.329 7.904 -0.897 1.00 0.00 C ATOM 318 CD1 TYR A 22 8.144 7.411 -1.923 1.00 0.00 C ATOM 319 CD2 TYR A 22 7.871 8.736 0.088 1.00 0.00 C ATOM 320 CE1 TYR A 22 9.501 7.751 -1.963 1.00 0.00 C ATOM 321 CE2 TYR A 22 9.227 9.077 0.047 1.00 0.00 C ATOM 322 CZ TYR A 22 10.044 8.584 -0.976 1.00 0.00 C ATOM 323 OH TYR A 22 11.383 8.917 -1.014 1.00 0.00 O ATOM 0 H TYR A 22 3.675 6.315 -0.455 1.00 0.00 H new ATOM 0 HA TYR A 22 6.415 5.457 -0.544 1.00 0.00 H new ATOM 0 HB2 TYR A 22 5.465 7.396 -1.839 1.00 0.00 H new ATOM 0 HB3 TYR A 22 5.289 8.287 -0.340 1.00 0.00 H new ATOM 0 HD1 TYR A 22 7.726 6.768 -2.684 1.00 0.00 H new ATOM 0 HD2 TYR A 22 7.243 9.115 0.880 1.00 0.00 H new ATOM 0 HE1 TYR A 22 10.130 7.371 -2.755 1.00 0.00 H new ATOM 0 HE2 TYR A 22 9.644 9.722 0.806 1.00 0.00 H new ATOM 0 HH TYR A 22 11.865 8.414 -0.325 1.00 0.00 H new ATOM 333 N ALA A 23 7.437 6.114 1.694 1.00 0.00 N ATOM 334 CA ALA A 23 7.934 6.296 3.088 1.00 0.00 C ATOM 335 C ALA A 23 8.416 7.728 3.287 1.00 0.00 C ATOM 336 O ALA A 23 7.911 8.655 2.700 1.00 0.00 O ATOM 337 CB ALA A 23 9.085 5.318 3.332 1.00 0.00 C ATOM 0 H ALA A 23 8.124 5.745 1.036 1.00 0.00 H new ATOM 0 HA ALA A 23 7.128 6.100 3.795 1.00 0.00 H new ATOM 0 HB1 ALA A 23 9.458 5.441 4.349 1.00 0.00 H new ATOM 0 HB2 ALA A 23 8.729 4.297 3.197 1.00 0.00 H new ATOM 0 HB3 ALA A 23 9.889 5.519 2.624 1.00 0.00 H new ATOM 343 N TRP A 24 9.382 7.906 4.121 1.00 0.00 N ATOM 344 CA TRP A 24 9.891 9.285 4.373 1.00 0.00 C ATOM 345 C TRP A 24 11.113 9.239 5.299 1.00 0.00 C ATOM 346 O TRP A 24 12.131 9.835 5.007 1.00 0.00 O ATOM 347 CB TRP A 24 8.777 10.124 5.022 1.00 0.00 C ATOM 348 CG TRP A 24 7.899 9.242 5.855 1.00 0.00 C ATOM 349 CD1 TRP A 24 8.206 8.790 7.092 1.00 0.00 C ATOM 350 CD2 TRP A 24 6.579 8.705 5.542 1.00 0.00 C ATOM 351 NE1 TRP A 24 7.170 8.000 7.552 1.00 0.00 N ATOM 352 CE2 TRP A 24 6.144 7.918 6.634 1.00 0.00 C ATOM 353 CE3 TRP A 24 5.728 8.819 4.427 1.00 0.00 C ATOM 354 CZ2 TRP A 24 4.909 7.268 6.621 1.00 0.00 C ATOM 355 CZ3 TRP A 24 4.485 8.166 4.413 1.00 0.00 C ATOM 356 CH2 TRP A 24 4.077 7.392 5.507 1.00 0.00 C ATOM 0 H TRP A 24 9.848 7.165 4.644 1.00 0.00 H new ATOM 0 HA TRP A 24 10.188 9.737 3.427 1.00 0.00 H new ATOM 0 HB2 TRP A 24 9.213 10.908 5.641 1.00 0.00 H new ATOM 0 HB3 TRP A 24 8.185 10.618 4.251 1.00 0.00 H new ATOM 0 HD1 TRP A 24 9.114 9.011 7.633 1.00 0.00 H new ATOM 0 HE1 TRP A 24 7.165 7.534 8.460 1.00 0.00 H new ATOM 0 HE3 TRP A 24 6.033 9.412 3.577 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 4.599 6.673 7.467 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 3.839 8.261 3.553 1.00 0.00 H new ATOM 0 HH2 TRP A 24 3.120 6.892 5.489 1.00 0.00 H new ATOM 367 N TYR A 25 11.045 8.538 6.399 1.00 0.00 N ATOM 368 CA TYR A 25 12.240 8.479 7.292 1.00 0.00 C ATOM 369 C TYR A 25 13.142 7.342 6.815 1.00 0.00 C ATOM 370 O TYR A 25 14.352 7.426 6.877 1.00 0.00 O ATOM 371 CB TYR A 25 11.808 8.252 8.750 1.00 0.00 C ATOM 372 CG TYR A 25 11.590 6.780 9.025 1.00 0.00 C ATOM 373 CD1 TYR A 25 10.513 6.102 8.439 1.00 0.00 C ATOM 374 CD2 TYR A 25 12.467 6.092 9.875 1.00 0.00 C ATOM 375 CE1 TYR A 25 10.315 4.743 8.703 1.00 0.00 C ATOM 376 CE2 TYR A 25 12.267 4.732 10.140 1.00 0.00 C ATOM 377 CZ TYR A 25 11.191 4.058 9.554 1.00 0.00 C ATOM 378 OH TYR A 25 10.991 2.717 9.818 1.00 0.00 O ATOM 0 H TYR A 25 10.230 8.012 6.715 1.00 0.00 H new ATOM 0 HA TYR A 25 12.784 9.423 7.250 1.00 0.00 H new ATOM 0 HB2 TYR A 25 12.570 8.643 9.424 1.00 0.00 H new ATOM 0 HB3 TYR A 25 10.890 8.804 8.952 1.00 0.00 H new ATOM 0 HD1 TYR A 25 9.836 6.629 7.783 1.00 0.00 H new ATOM 0 HD2 TYR A 25 13.299 6.612 10.326 1.00 0.00 H new ATOM 0 HE1 TYR A 25 9.485 4.221 8.250 1.00 0.00 H new ATOM 0 HE2 TYR A 25 12.943 4.204 10.796 1.00 0.00 H new ATOM 0 HH TYR A 25 11.689 2.396 10.426 1.00 0.00 H new ATOM 388 N ASN A 26 12.555 6.283 6.318 1.00 0.00 N ATOM 389 CA ASN A 26 13.365 5.140 5.809 1.00 0.00 C ATOM 390 C ASN A 26 13.258 5.082 4.278 1.00 0.00 C ATOM 391 O ASN A 26 13.690 4.134 3.654 1.00 0.00 O ATOM 392 CB ASN A 26 12.863 3.831 6.427 1.00 0.00 C ATOM 393 CG ASN A 26 11.433 3.549 5.966 1.00 0.00 C ATOM 394 OD1 ASN A 26 10.550 4.503 6.003 1.00 0.00 O flip ATOM 395 ND2 ASN A 26 11.118 2.443 5.571 1.00 0.00 N flip ATOM 0 H ASN A 26 11.545 6.162 6.243 1.00 0.00 H new ATOM 0 HA ASN A 26 14.409 5.279 6.089 1.00 0.00 H new ATOM 0 HB2 ASN A 26 13.516 3.008 6.137 1.00 0.00 H new ATOM 0 HB3 ASN A 26 12.897 3.896 7.515 1.00 0.00 H new ATOM 0 HD21 ASN A 26 11.811 1.695 5.542 1.00 0.00 H new ATOM 0 HD22 ASN A 26 10.161 2.263 5.268 1.00 0.00 H new ATOM 402 N GLN A 27 12.695 6.098 3.665 1.00 0.00 N ATOM 403 CA GLN A 27 12.576 6.113 2.177 1.00 0.00 C ATOM 404 C GLN A 27 11.870 4.853 1.677 1.00 0.00 C ATOM 405 O GLN A 27 11.280 4.109 2.435 1.00 0.00 O ATOM 406 CB GLN A 27 13.979 6.187 1.565 1.00 0.00 C ATOM 407 CG GLN A 27 14.622 7.529 1.918 1.00 0.00 C ATOM 408 CD GLN A 27 13.828 8.660 1.262 1.00 0.00 C ATOM 409 OE1 GLN A 27 13.618 8.655 0.065 1.00 0.00 O ATOM 410 NE2 GLN A 27 13.368 9.632 2.001 1.00 0.00 N ATOM 0 H GLN A 27 12.313 6.918 4.136 1.00 0.00 H new ATOM 0 HA GLN A 27 11.987 6.981 1.879 1.00 0.00 H new ATOM 0 HB2 GLN A 27 14.594 5.368 1.939 1.00 0.00 H new ATOM 0 HB3 GLN A 27 13.921 6.073 0.482 1.00 0.00 H new ATOM 0 HG2 GLN A 27 14.641 7.663 3.000 1.00 0.00 H new ATOM 0 HG3 GLN A 27 15.657 7.550 1.576 1.00 0.00 H new ATOM 0 HE21 GLN A 27 13.544 9.636 3.006 1.00 0.00 H new ATOM 0 HE22 GLN A 27 12.832 10.388 1.574 1.00 0.00 H new ATOM 419 N GLN A 28 11.928 4.615 0.391 1.00 0.00 N ATOM 420 CA GLN A 28 11.263 3.412 -0.188 1.00 0.00 C ATOM 421 C GLN A 28 9.748 3.524 0.016 1.00 0.00 C ATOM 422 O GLN A 28 9.238 4.563 0.374 1.00 0.00 O ATOM 423 CB GLN A 28 11.799 2.155 0.516 1.00 0.00 C ATOM 424 CG GLN A 28 11.918 0.999 -0.488 1.00 0.00 C ATOM 425 CD GLN A 28 12.959 1.342 -1.557 1.00 0.00 C ATOM 426 OE1 GLN A 28 14.003 1.886 -1.256 1.00 0.00 O ATOM 427 NE2 GLN A 28 12.709 1.047 -2.805 1.00 0.00 N ATOM 0 H GLN A 28 12.411 5.207 -0.285 1.00 0.00 H new ATOM 0 HA GLN A 28 11.474 3.345 -1.255 1.00 0.00 H new ATOM 0 HB2 GLN A 28 12.773 2.364 0.959 1.00 0.00 H new ATOM 0 HB3 GLN A 28 11.132 1.872 1.331 1.00 0.00 H new ATOM 0 HG2 GLN A 28 12.204 0.084 0.030 1.00 0.00 H new ATOM 0 HG3 GLN A 28 10.952 0.811 -0.956 1.00 0.00 H new ATOM 0 HE21 GLN A 28 11.832 0.590 -3.055 1.00 0.00 H new ATOM 0 HE22 GLN A 28 13.391 1.273 -3.529 1.00 0.00 H new ATOM 436 N SER A 29 9.029 2.459 -0.218 1.00 0.00 N ATOM 437 CA SER A 29 7.546 2.490 -0.046 1.00 0.00 C ATOM 438 C SER A 29 7.104 1.279 0.770 1.00 0.00 C ATOM 439 O SER A 29 7.682 0.220 0.670 1.00 0.00 O ATOM 440 CB SER A 29 6.863 2.417 -1.408 1.00 0.00 C ATOM 441 OG SER A 29 7.082 3.625 -2.125 1.00 0.00 O ATOM 0 H SER A 29 9.407 1.562 -0.523 1.00 0.00 H new ATOM 0 HA SER A 29 7.272 3.415 0.462 1.00 0.00 H new ATOM 0 HB2 SER A 29 7.253 1.572 -1.975 1.00 0.00 H new ATOM 0 HB3 SER A 29 5.794 2.249 -1.280 1.00 0.00 H new ATOM 0 HG SER A 29 6.642 3.571 -2.999 1.00 0.00 H new ATOM 447 N SER A 30 6.070 1.428 1.558 1.00 0.00 N ATOM 448 CA SER A 30 5.568 0.301 2.375 1.00 0.00 C ATOM 449 C SER A 30 4.064 0.136 2.143 1.00 0.00 C ATOM 450 O SER A 30 3.346 1.100 1.978 1.00 0.00 O ATOM 451 CB SER A 30 5.843 0.596 3.851 1.00 0.00 C ATOM 452 OG SER A 30 5.020 1.674 4.277 1.00 0.00 O ATOM 0 H SER A 30 5.550 2.299 1.666 1.00 0.00 H new ATOM 0 HA SER A 30 6.073 -0.622 2.091 1.00 0.00 H new ATOM 0 HB2 SER A 30 5.643 -0.290 4.454 1.00 0.00 H new ATOM 0 HB3 SER A 30 6.894 0.848 3.994 1.00 0.00 H new ATOM 0 HG SER A 30 5.193 1.864 5.223 1.00 0.00 H new ATOM 458 N CYS A 31 3.578 -1.079 2.117 1.00 0.00 N ATOM 459 CA CYS A 31 2.116 -1.281 1.880 1.00 0.00 C ATOM 460 C CYS A 31 1.316 -0.748 3.074 1.00 0.00 C ATOM 461 O CYS A 31 1.763 -0.792 4.196 1.00 0.00 O ATOM 462 CB CYS A 31 1.795 -2.770 1.697 1.00 0.00 C ATOM 463 SG CYS A 31 2.602 -3.442 0.220 1.00 0.00 S ATOM 0 H CYS A 31 4.123 -1.931 2.248 1.00 0.00 H new ATOM 0 HA CYS A 31 1.842 -0.741 0.974 1.00 0.00 H new ATOM 0 HB2 CYS A 31 2.121 -3.325 2.576 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.716 -2.904 1.617 1.00 0.00 H new ATOM 468 N GLU A 32 0.128 -0.251 2.838 1.00 0.00 N ATOM 469 CA GLU A 32 -0.706 0.274 3.965 1.00 0.00 C ATOM 470 C GLU A 32 -2.193 0.050 3.674 1.00 0.00 C ATOM 471 O GLU A 32 -2.610 -0.060 2.534 1.00 0.00 O ATOM 472 CB GLU A 32 -0.466 1.787 4.123 1.00 0.00 C ATOM 473 CG GLU A 32 -1.693 2.563 3.634 1.00 0.00 C ATOM 474 CD GLU A 32 -1.489 4.059 3.860 1.00 0.00 C ATOM 475 OE1 GLU A 32 -0.830 4.409 4.824 1.00 0.00 O ATOM 476 OE2 GLU A 32 -2.000 4.830 3.066 1.00 0.00 O ATOM 0 H GLU A 32 -0.301 -0.186 1.915 1.00 0.00 H new ATOM 0 HA GLU A 32 -0.426 -0.253 4.877 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -0.267 2.025 5.168 1.00 0.00 H new ATOM 0 HB3 GLU A 32 0.415 2.086 3.554 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -1.860 2.366 2.575 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -2.583 2.225 4.165 1.00 0.00 H new ATOM 483 N ARG A 33 -2.994 -0.133 4.701 1.00 0.00 N ATOM 484 CA ARG A 33 -4.453 -0.377 4.490 1.00 0.00 C ATOM 485 C ARG A 33 -5.065 0.821 3.750 1.00 0.00 C ATOM 486 O ARG A 33 -4.774 1.961 4.051 1.00 0.00 O ATOM 487 CB ARG A 33 -5.131 -0.585 5.855 1.00 0.00 C ATOM 488 CG ARG A 33 -6.353 -1.506 5.713 1.00 0.00 C ATOM 489 CD ARG A 33 -5.911 -2.914 5.283 1.00 0.00 C ATOM 490 NE ARG A 33 -5.807 -3.805 6.476 1.00 0.00 N ATOM 491 CZ ARG A 33 -6.876 -4.179 7.122 1.00 0.00 C ATOM 492 NH1 ARG A 33 -8.049 -3.743 6.760 1.00 0.00 N ATOM 493 NH2 ARG A 33 -6.765 -4.992 8.138 1.00 0.00 N ATOM 0 H ARG A 33 -2.696 -0.123 5.676 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.605 -1.271 3.885 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.421 -1.019 6.558 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.439 0.377 6.265 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -6.889 -1.559 6.660 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -7.044 -1.094 4.978 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.627 -3.327 4.572 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -4.949 -2.862 4.773 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.890 -4.125 6.789 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.134 -3.106 5.968 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -8.882 -4.039 7.269 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -5.846 -5.331 8.422 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -7.598 -5.288 8.647 1.00 0.00 H new ATOM 507 N LYS A 34 -5.885 0.568 2.761 1.00 0.00 N ATOM 508 CA LYS A 34 -6.478 1.675 1.972 1.00 0.00 C ATOM 509 C LYS A 34 -7.770 2.195 2.602 1.00 0.00 C ATOM 510 O LYS A 34 -8.414 3.067 2.055 1.00 0.00 O ATOM 511 CB LYS A 34 -6.812 1.177 0.564 1.00 0.00 C ATOM 512 CG LYS A 34 -5.565 0.583 -0.081 1.00 0.00 C ATOM 513 CD LYS A 34 -5.817 0.370 -1.585 1.00 0.00 C ATOM 514 CE LYS A 34 -5.440 1.630 -2.375 1.00 0.00 C ATOM 515 NZ LYS A 34 -6.477 2.687 -2.179 1.00 0.00 N ATOM 0 H LYS A 34 -6.167 -0.368 2.469 1.00 0.00 H new ATOM 0 HA LYS A 34 -5.746 2.482 1.945 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -7.601 0.427 0.611 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -7.190 2.000 -0.043 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -4.715 1.249 0.065 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -5.313 -0.365 0.394 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -5.233 -0.479 -1.941 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -6.866 0.128 -1.754 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -4.468 1.998 -2.046 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -5.349 1.391 -3.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -6.504 3.306 -3.014 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -7.407 2.241 -2.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -6.243 3.251 -1.337 1.00 0.00 H new ATOM 529 N TRP A 35 -8.191 1.659 3.710 1.00 0.00 N ATOM 530 CA TRP A 35 -9.478 2.138 4.288 1.00 0.00 C ATOM 531 C TRP A 35 -10.523 2.000 3.179 1.00 0.00 C ATOM 532 O TRP A 35 -10.257 1.423 2.144 1.00 0.00 O ATOM 533 CB TRP A 35 -9.406 3.625 4.695 1.00 0.00 C ATOM 534 CG TRP A 35 -8.156 3.949 5.466 1.00 0.00 C ATOM 535 CD1 TRP A 35 -6.891 3.842 4.994 1.00 0.00 C ATOM 536 CD2 TRP A 35 -8.040 4.484 6.821 1.00 0.00 C ATOM 537 NE1 TRP A 35 -6.010 4.256 5.978 1.00 0.00 N ATOM 538 CE2 TRP A 35 -6.666 4.661 7.117 1.00 0.00 C ATOM 539 CE3 TRP A 35 -8.979 4.821 7.813 1.00 0.00 C ATOM 540 CZ2 TRP A 35 -6.240 5.157 8.349 1.00 0.00 C ATOM 541 CZ3 TRP A 35 -8.552 5.321 9.055 1.00 0.00 C ATOM 542 CH2 TRP A 35 -7.186 5.489 9.322 1.00 0.00 C ATOM 0 H TRP A 35 -7.713 0.925 4.233 1.00 0.00 H new ATOM 0 HA TRP A 35 -9.717 1.558 5.180 1.00 0.00 H new ATOM 0 HB2 TRP A 35 -9.449 4.246 3.800 1.00 0.00 H new ATOM 0 HB3 TRP A 35 -10.278 3.876 5.299 1.00 0.00 H new ATOM 0 HD1 TRP A 35 -6.615 3.491 4.011 1.00 0.00 H new ATOM 0 HE1 TRP A 35 -4.996 4.260 5.871 1.00 0.00 H new ATOM 0 HE3 TRP A 35 -10.034 4.695 7.619 1.00 0.00 H new ATOM 0 HZ2 TRP A 35 -5.186 5.284 8.549 1.00 0.00 H new ATOM 0 HZ3 TRP A 35 -9.281 5.578 9.809 1.00 0.00 H new ATOM 0 HH2 TRP A 35 -6.865 5.875 10.279 1.00 0.00 H new ATOM 553 N LYS A 36 -11.679 2.570 3.347 1.00 0.00 N ATOM 554 CA LYS A 36 -12.708 2.506 2.266 1.00 0.00 C ATOM 555 C LYS A 36 -13.780 3.535 2.546 1.00 0.00 C ATOM 556 O LYS A 36 -14.238 4.219 1.655 1.00 0.00 O ATOM 557 CB LYS A 36 -13.372 1.118 2.173 1.00 0.00 C ATOM 558 CG LYS A 36 -12.406 0.056 1.607 1.00 0.00 C ATOM 559 CD LYS A 36 -11.955 0.443 0.189 1.00 0.00 C ATOM 560 CE LYS A 36 -10.865 -0.518 -0.298 1.00 0.00 C ATOM 561 NZ LYS A 36 -10.040 0.161 -1.339 1.00 0.00 N ATOM 0 H LYS A 36 -11.961 3.079 4.185 1.00 0.00 H new ATOM 0 HA LYS A 36 -12.205 2.704 1.319 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -13.711 0.810 3.162 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -14.256 1.180 1.538 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -11.537 -0.039 2.259 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -12.897 -0.917 1.587 1.00 0.00 H new ATOM 0 HD2 LYS A 36 -12.806 0.415 -0.492 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -11.577 1.465 0.186 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -10.236 -0.826 0.537 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -11.317 -1.422 -0.707 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -9.299 -0.488 -1.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -10.646 0.434 -2.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -9.599 1.011 -0.933 1.00 0.00 H new ATOM 575 N TYR A 37 -14.164 3.665 3.769 1.00 0.00 N ATOM 576 CA TYR A 37 -15.204 4.669 4.117 1.00 0.00 C ATOM 577 C TYR A 37 -15.602 4.529 5.584 1.00 0.00 C ATOM 578 O TYR A 37 -16.133 5.442 6.186 1.00 0.00 O ATOM 579 CB TYR A 37 -16.433 4.461 3.219 1.00 0.00 C ATOM 580 CG TYR A 37 -17.474 5.511 3.522 1.00 0.00 C ATOM 581 CD1 TYR A 37 -17.189 6.860 3.286 1.00 0.00 C ATOM 582 CD2 TYR A 37 -18.725 5.135 4.023 1.00 0.00 C ATOM 583 CE1 TYR A 37 -18.156 7.835 3.556 1.00 0.00 C ATOM 584 CE2 TYR A 37 -19.690 6.110 4.293 1.00 0.00 C ATOM 585 CZ TYR A 37 -19.406 7.460 4.059 1.00 0.00 C ATOM 586 OH TYR A 37 -20.359 8.422 4.324 1.00 0.00 O ATOM 0 H TYR A 37 -13.806 3.120 4.553 1.00 0.00 H new ATOM 0 HA TYR A 37 -14.803 5.670 3.959 1.00 0.00 H new ATOM 0 HB2 TYR A 37 -16.142 4.517 2.170 1.00 0.00 H new ATOM 0 HB3 TYR A 37 -16.849 3.467 3.381 1.00 0.00 H new ATOM 0 HD1 TYR A 37 -16.224 7.149 2.896 1.00 0.00 H new ATOM 0 HD2 TYR A 37 -18.945 4.093 4.201 1.00 0.00 H new ATOM 0 HE1 TYR A 37 -17.937 8.877 3.376 1.00 0.00 H new ATOM 0 HE2 TYR A 37 -20.655 5.821 4.682 1.00 0.00 H new ATOM 0 HH TYR A 37 -21.171 7.993 4.667 1.00 0.00 H new ATOM 596 N LEU A 38 -15.356 3.391 6.165 1.00 0.00 N ATOM 597 CA LEU A 38 -15.728 3.189 7.587 1.00 0.00 C ATOM 598 C LEU A 38 -15.011 1.949 8.157 1.00 0.00 C ATOM 599 O LEU A 38 -13.994 1.522 7.648 1.00 0.00 O ATOM 600 CB LEU A 38 -17.258 3.044 7.700 1.00 0.00 C ATOM 601 CG LEU A 38 -17.855 2.483 6.402 1.00 0.00 C ATOM 602 CD1 LEU A 38 -17.444 1.015 6.211 1.00 0.00 C ATOM 603 CD2 LEU A 38 -19.383 2.574 6.481 1.00 0.00 C ATOM 0 H LEU A 38 -14.912 2.591 5.714 1.00 0.00 H new ATOM 0 HA LEU A 38 -15.414 4.054 8.172 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -17.504 2.384 8.532 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -17.704 4.014 7.920 1.00 0.00 H new ATOM 0 HG LEU A 38 -17.483 3.063 5.557 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -17.876 0.634 5.286 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -16.357 0.945 6.160 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -17.806 0.423 7.052 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -19.819 2.178 5.564 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -19.739 1.993 7.332 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -19.680 3.616 6.604 1.00 0.00 H new ATOM 615 N PHE A 39 -15.533 1.378 9.218 1.00 0.00 N ATOM 616 CA PHE A 39 -14.883 0.183 9.832 1.00 0.00 C ATOM 617 C PHE A 39 -14.723 -0.911 8.790 1.00 0.00 C ATOM 618 O PHE A 39 -13.693 -1.545 8.686 1.00 0.00 O ATOM 619 CB PHE A 39 -15.742 -0.330 10.992 1.00 0.00 C ATOM 620 CG PHE A 39 -14.915 -1.241 11.870 1.00 0.00 C ATOM 621 CD1 PHE A 39 -13.820 -0.724 12.570 1.00 0.00 C ATOM 622 CD2 PHE A 39 -15.241 -2.599 11.982 1.00 0.00 C ATOM 623 CE1 PHE A 39 -13.050 -1.561 13.384 1.00 0.00 C ATOM 624 CE2 PHE A 39 -14.468 -3.437 12.798 1.00 0.00 C ATOM 625 CZ PHE A 39 -13.374 -2.919 13.497 1.00 0.00 C ATOM 0 H PHE A 39 -16.384 1.692 9.684 1.00 0.00 H new ATOM 0 HA PHE A 39 -13.899 0.464 10.208 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -16.121 0.509 11.576 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -16.608 -0.868 10.606 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -13.569 0.323 12.482 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -16.086 -2.999 11.441 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -12.206 -1.160 13.925 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -14.718 -4.484 12.887 1.00 0.00 H new ATOM 0 HZ PHE A 39 -12.779 -3.566 14.124 1.00 0.00 H new ATOM 635 N THR A 40 -15.730 -1.137 8.018 1.00 0.00 N ATOM 636 CA THR A 40 -15.634 -2.192 6.972 1.00 0.00 C ATOM 637 C THR A 40 -14.697 -1.706 5.868 1.00 0.00 C ATOM 638 O THR A 40 -14.503 -0.521 5.679 1.00 0.00 O ATOM 639 CB THR A 40 -17.021 -2.484 6.389 1.00 0.00 C ATOM 640 OG1 THR A 40 -17.895 -2.885 7.436 1.00 0.00 O ATOM 641 CG2 THR A 40 -16.914 -3.602 5.352 1.00 0.00 C ATOM 0 H THR A 40 -16.621 -0.642 8.058 1.00 0.00 H new ATOM 0 HA THR A 40 -15.243 -3.110 7.412 1.00 0.00 H new ATOM 0 HB THR A 40 -17.414 -1.587 5.911 1.00 0.00 H new ATOM 0 HG1 THR A 40 -18.784 -3.071 7.067 1.00 0.00 H new ATOM 0 HG21 THR A 40 -17.901 -3.809 4.938 1.00 0.00 H new ATOM 0 HG22 THR A 40 -16.242 -3.293 4.552 1.00 0.00 H new ATOM 0 HG23 THR A 40 -16.523 -4.502 5.826 1.00 0.00 H new ATOM 649 N GLY A 41 -14.109 -2.615 5.143 1.00 0.00 N ATOM 650 CA GLY A 41 -13.170 -2.220 4.052 1.00 0.00 C ATOM 651 C GLY A 41 -11.908 -3.088 4.121 1.00 0.00 C ATOM 652 O GLY A 41 -10.888 -2.761 3.544 1.00 0.00 O ATOM 0 H GLY A 41 -14.238 -3.620 5.258 1.00 0.00 H new ATOM 0 HA2 GLY A 41 -13.653 -2.339 3.082 1.00 0.00 H new ATOM 0 HA3 GLY A 41 -12.905 -1.167 4.150 1.00 0.00 H new ATOM 656 N GLU A 42 -11.968 -4.196 4.814 1.00 0.00 N ATOM 657 CA GLU A 42 -10.781 -5.089 4.911 1.00 0.00 C ATOM 658 C GLU A 42 -10.901 -6.183 3.846 1.00 0.00 C ATOM 659 O GLU A 42 -11.899 -6.874 3.761 1.00 0.00 O ATOM 660 CB GLU A 42 -10.732 -5.720 6.306 1.00 0.00 C ATOM 661 CG GLU A 42 -9.510 -6.633 6.419 1.00 0.00 C ATOM 662 CD GLU A 42 -9.412 -7.186 7.842 1.00 0.00 C ATOM 663 OE1 GLU A 42 -10.026 -6.610 8.725 1.00 0.00 O ATOM 664 OE2 GLU A 42 -8.713 -8.168 8.026 1.00 0.00 O ATOM 0 H GLU A 42 -12.793 -4.520 5.318 1.00 0.00 H new ATOM 0 HA GLU A 42 -9.867 -4.519 4.748 1.00 0.00 H new ATOM 0 HB2 GLU A 42 -10.686 -4.940 7.066 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -11.642 -6.291 6.489 1.00 0.00 H new ATOM 0 HG2 GLU A 42 -9.588 -7.452 5.704 1.00 0.00 H new ATOM 0 HG3 GLU A 42 -8.605 -6.079 6.170 1.00 0.00 H new ATOM 671 N CYS A 43 -9.897 -6.335 3.025 1.00 0.00 N ATOM 672 CA CYS A 43 -9.957 -7.374 1.956 1.00 0.00 C ATOM 673 C CYS A 43 -9.960 -8.767 2.593 1.00 0.00 C ATOM 674 O CYS A 43 -10.572 -9.657 2.023 1.00 0.00 O ATOM 675 CB CYS A 43 -8.755 -7.208 1.026 1.00 0.00 C ATOM 676 SG CYS A 43 -7.924 -8.795 0.764 1.00 0.00 S ATOM 677 OXT CYS A 43 -9.351 -8.921 3.640 1.00 0.00 O ATOM 0 H CYS A 43 -9.038 -5.785 3.048 1.00 0.00 H new ATOM 0 HA CYS A 43 -10.872 -7.258 1.375 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -9.083 -6.801 0.069 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -8.054 -6.491 1.454 1.00 0.00 H new TER 683 CYS A 43