USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 260 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 42 ASN : amide:sc= -36.9! C(o=-37!,f=-35!) USER MOD Set 1.2: A 49 THR OG1 : rot -10:sc= 0.289! USER MOD Single : A 4 SER OG : rot 180:sc=-0.00897 USER MOD Single : A 10 ASN : amide:sc= -2.05! C(o=-2!,f=-1.2!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 170:sc= -1.24 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -13.6! C(o=-14!,f=-26!) USER MOD Single : A 35 LYS NZ :NH3+ 175:sc= 0.22 (180deg=0.211) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 HIS : no HE2:sc= -75.5! C(o=-76!,f=-80!) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 15 N CYS A 2 9.615 -3.792 -3.464 1.00 0.00 N ATOM 16 CA CYS A 2 11.015 -3.420 -3.574 1.00 0.00 C ATOM 17 C CYS A 2 11.854 -4.699 -3.566 1.00 0.00 C ATOM 18 O CYS A 2 12.605 -4.959 -4.505 1.00 0.00 O ATOM 19 CB CYS A 2 11.434 -2.456 -2.463 1.00 0.00 C ATOM 20 SG CYS A 2 13.236 -2.374 -2.155 1.00 0.00 S ATOM 0 HA CYS A 2 11.179 -2.885 -4.509 1.00 0.00 H new ATOM 0 HB2 CYS A 2 11.077 -1.457 -2.714 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.935 -2.750 -1.539 1.00 0.00 H new ATOM 24 N GLU A 3 11.698 -5.464 -2.496 1.00 0.00 N ATOM 25 CA GLU A 3 12.432 -6.709 -2.352 1.00 0.00 C ATOM 26 C GLU A 3 11.509 -7.813 -1.830 1.00 0.00 C ATOM 27 O GLU A 3 11.630 -8.969 -2.230 1.00 0.00 O ATOM 28 CB GLU A 3 13.645 -6.530 -1.436 1.00 0.00 C ATOM 29 CG GLU A 3 14.606 -7.713 -1.560 1.00 0.00 C ATOM 30 CD GLU A 3 16.038 -7.294 -1.220 1.00 0.00 C ATOM 31 OE1 GLU A 3 16.945 -7.455 -2.050 1.00 0.00 O ATOM 32 OE2 GLU A 3 16.192 -6.784 -0.045 1.00 0.00 O ATOM 0 H GLU A 3 11.073 -5.245 -1.720 1.00 0.00 H new ATOM 0 HA GLU A 3 12.801 -7.005 -3.334 1.00 0.00 H new ATOM 0 HB2 GLU A 3 14.165 -5.607 -1.692 1.00 0.00 H new ATOM 0 HB3 GLU A 3 13.313 -6.433 -0.402 1.00 0.00 H new ATOM 0 HG2 GLU A 3 14.290 -8.515 -0.893 1.00 0.00 H new ATOM 0 HG3 GLU A 3 14.571 -8.110 -2.574 1.00 0.00 H new ATOM 38 N SER A 4 10.608 -7.415 -0.944 1.00 0.00 N ATOM 39 CA SER A 4 9.665 -8.355 -0.362 1.00 0.00 C ATOM 40 C SER A 4 9.227 -7.869 1.021 1.00 0.00 C ATOM 41 O SER A 4 8.223 -8.336 1.558 1.00 0.00 O ATOM 42 CB SER A 4 10.273 -9.756 -0.265 1.00 0.00 C ATOM 43 OG SER A 4 9.663 -10.533 0.762 1.00 0.00 O ATOM 0 H SER A 4 10.511 -6.454 -0.615 1.00 0.00 H new ATOM 0 HA SER A 4 8.792 -8.411 -1.013 1.00 0.00 H new ATOM 0 HB2 SER A 4 10.161 -10.267 -1.221 1.00 0.00 H new ATOM 0 HB3 SER A 4 11.342 -9.674 -0.071 1.00 0.00 H new ATOM 0 HG SER A 4 10.078 -11.420 0.791 1.00 0.00 H new ATOM 48 N GLY A 5 10.001 -6.938 1.559 1.00 0.00 N ATOM 49 CA GLY A 5 9.705 -6.385 2.869 1.00 0.00 C ATOM 50 C GLY A 5 8.720 -5.220 2.763 1.00 0.00 C ATOM 51 O GLY A 5 8.831 -4.388 1.863 1.00 0.00 O ATOM 0 H GLY A 5 10.833 -6.553 1.111 1.00 0.00 H new ATOM 0 HA2 GLY A 5 9.287 -7.162 3.510 1.00 0.00 H new ATOM 0 HA3 GLY A 5 10.627 -6.045 3.341 1.00 0.00 H new ATOM 55 N PRO A 6 7.751 -5.198 3.717 1.00 0.00 N ATOM 56 CA PRO A 6 6.746 -4.149 3.738 1.00 0.00 C ATOM 57 C PRO A 6 7.335 -2.836 4.256 1.00 0.00 C ATOM 58 O PRO A 6 8.389 -2.831 4.889 1.00 0.00 O ATOM 59 CB PRO A 6 5.632 -4.689 4.622 1.00 0.00 C ATOM 60 CG PRO A 6 6.253 -5.814 5.434 1.00 0.00 C ATOM 61 CD PRO A 6 7.589 -6.166 4.797 1.00 0.00 C ATOM 0 HA PRO A 6 6.368 -3.909 2.744 1.00 0.00 H new ATOM 0 HB2 PRO A 6 5.237 -3.909 5.273 1.00 0.00 H new ATOM 0 HB3 PRO A 6 4.799 -5.054 4.021 1.00 0.00 H new ATOM 0 HG2 PRO A 6 6.394 -5.505 6.470 1.00 0.00 H new ATOM 0 HG3 PRO A 6 5.596 -6.683 5.447 1.00 0.00 H new ATOM 0 HD2 PRO A 6 8.403 -6.094 5.519 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.589 -7.187 4.417 1.00 0.00 H new ATOM 66 N CYS A 7 6.628 -1.752 3.967 1.00 0.00 N ATOM 67 CA CYS A 7 7.068 -0.435 4.395 1.00 0.00 C ATOM 68 C CYS A 7 8.086 0.085 3.379 1.00 0.00 C ATOM 69 O CYS A 7 9.231 0.365 3.729 1.00 0.00 O ATOM 70 CB CYS A 7 7.642 -0.463 5.813 1.00 0.00 C ATOM 71 SG CYS A 7 6.390 -0.423 7.148 1.00 0.00 S ATOM 0 H CYS A 7 5.754 -1.760 3.442 1.00 0.00 H new ATOM 0 HA CYS A 7 6.214 0.241 4.432 1.00 0.00 H new ATOM 0 HB2 CYS A 7 8.246 -1.363 5.928 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.311 0.388 5.936 1.00 0.00 H new ATOM 75 N CYS A 8 7.632 0.200 2.139 1.00 0.00 N ATOM 76 CA CYS A 8 8.488 0.682 1.069 1.00 0.00 C ATOM 77 C CYS A 8 7.661 0.745 -0.217 1.00 0.00 C ATOM 78 O CYS A 8 7.862 -0.057 -1.128 1.00 0.00 O ATOM 79 CB CYS A 8 9.734 -0.191 0.905 1.00 0.00 C ATOM 80 SG CYS A 8 9.504 -1.949 1.357 1.00 0.00 S ATOM 0 H CYS A 8 6.681 -0.033 1.852 1.00 0.00 H new ATOM 0 HA CYS A 8 8.853 1.679 1.313 1.00 0.00 H new ATOM 0 HB2 CYS A 8 10.064 -0.137 -0.132 1.00 0.00 H new ATOM 0 HB3 CYS A 8 10.535 0.225 1.516 1.00 0.00 H new ATOM 84 N ARG A 9 6.749 1.705 -0.249 1.00 0.00 N ATOM 85 CA ARG A 9 5.891 1.883 -1.409 1.00 0.00 C ATOM 86 C ARG A 9 6.590 1.371 -2.670 1.00 0.00 C ATOM 87 O ARG A 9 6.039 0.548 -3.400 1.00 0.00 O ATOM 88 CB ARG A 9 5.522 3.355 -1.600 1.00 0.00 C ATOM 89 CG ARG A 9 6.499 4.266 -0.856 1.00 0.00 C ATOM 90 CD ARG A 9 6.606 5.630 -1.540 1.00 0.00 C ATOM 91 NE ARG A 9 7.300 6.590 -0.652 1.00 0.00 N ATOM 92 CZ ARG A 9 7.712 7.817 -1.037 1.00 0.00 C ATOM 93 NH1 ARG A 9 7.502 8.245 -2.300 1.00 0.00 N ATOM 94 NH2 ARG A 9 8.322 8.592 -0.159 1.00 0.00 N ATOM 0 H ARG A 9 6.585 2.368 0.509 1.00 0.00 H new ATOM 0 HA ARG A 9 4.979 1.311 -1.238 1.00 0.00 H new ATOM 0 HB2 ARG A 9 5.528 3.600 -2.662 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.509 3.530 -1.238 1.00 0.00 H new ATOM 0 HG2 ARG A 9 6.167 4.397 0.174 1.00 0.00 H new ATOM 0 HG3 ARG A 9 7.482 3.797 -0.817 1.00 0.00 H new ATOM 0 HD2 ARG A 9 7.150 5.533 -2.480 1.00 0.00 H new ATOM 0 HD3 ARG A 9 5.611 6.002 -1.785 1.00 0.00 H new ATOM 0 HE ARG A 9 7.478 6.307 0.312 1.00 0.00 H new ATOM 0 HH11 ARG A 9 7.029 7.640 -2.971 1.00 0.00 H new ATOM 0 HH12 ARG A 9 7.816 9.173 -2.583 1.00 0.00 H new ATOM 0 HH21 ARG A 9 8.476 8.261 0.793 1.00 0.00 H new ATOM 0 HH22 ARG A 9 8.640 9.522 -0.433 1.00 0.00 H new ATOM 104 N ASN A 10 7.794 1.880 -2.888 1.00 0.00 N ATOM 105 CA ASN A 10 8.574 1.485 -4.049 1.00 0.00 C ATOM 106 C ASN A 10 10.058 1.455 -3.674 1.00 0.00 C ATOM 107 O ASN A 10 10.913 1.813 -4.482 1.00 0.00 O ATOM 108 CB ASN A 10 8.397 2.480 -5.196 1.00 0.00 C ATOM 109 CG ASN A 10 9.262 3.724 -4.984 1.00 0.00 C ATOM 110 OD1 ASN A 10 10.190 4.001 -5.727 1.00 0.00 O ATOM 111 ND2 ASN A 10 8.908 4.454 -3.930 1.00 0.00 N ATOM 0 H ASN A 10 8.248 2.562 -2.281 1.00 0.00 H new ATOM 0 HA ASN A 10 8.229 0.502 -4.369 1.00 0.00 H new ATOM 0 HB2 ASN A 10 8.664 2.004 -6.139 1.00 0.00 H new ATOM 0 HB3 ASN A 10 7.349 2.770 -5.271 1.00 0.00 H new ATOM 0 HD21 ASN A 10 9.424 5.304 -3.702 1.00 0.00 H new ATOM 0 HD22 ASN A 10 8.121 4.164 -3.350 1.00 0.00 H new ATOM 117 N CYS A 11 10.317 1.024 -2.449 1.00 0.00 N ATOM 118 CA CYS A 11 11.682 0.943 -1.957 1.00 0.00 C ATOM 119 C CYS A 11 12.094 2.326 -1.450 1.00 0.00 C ATOM 120 O CYS A 11 13.069 2.902 -1.930 1.00 0.00 O ATOM 121 CB CYS A 11 12.639 0.420 -3.031 1.00 0.00 C ATOM 122 SG CYS A 11 13.968 -0.673 -2.407 1.00 0.00 S ATOM 0 H CYS A 11 9.605 0.727 -1.782 1.00 0.00 H new ATOM 0 HA CYS A 11 11.734 0.227 -1.137 1.00 0.00 H new ATOM 0 HB2 CYS A 11 12.062 -0.124 -3.779 1.00 0.00 H new ATOM 0 HB3 CYS A 11 13.095 1.271 -3.537 1.00 0.00 H new ATOM 126 N LYS A 12 11.329 2.820 -0.487 1.00 0.00 N ATOM 127 CA LYS A 12 11.602 4.125 0.089 1.00 0.00 C ATOM 128 C LYS A 12 10.711 4.332 1.316 1.00 0.00 C ATOM 129 O LYS A 12 11.124 4.962 2.289 1.00 0.00 O ATOM 130 CB LYS A 12 11.455 5.220 -0.969 1.00 0.00 C ATOM 131 CG LYS A 12 12.440 6.363 -0.716 1.00 0.00 C ATOM 132 CD LYS A 12 13.858 5.966 -1.133 1.00 0.00 C ATOM 133 CE LYS A 12 14.868 6.304 -0.035 1.00 0.00 C ATOM 134 NZ LYS A 12 15.843 5.201 0.129 1.00 0.00 N ATOM 0 H LYS A 12 10.521 2.340 -0.092 1.00 0.00 H new ATOM 0 HA LYS A 12 12.635 4.182 0.431 1.00 0.00 H new ATOM 0 HB2 LYS A 12 11.628 4.799 -1.960 1.00 0.00 H new ATOM 0 HB3 LYS A 12 10.435 5.605 -0.960 1.00 0.00 H new ATOM 0 HG2 LYS A 12 12.128 7.247 -1.272 1.00 0.00 H new ATOM 0 HG3 LYS A 12 12.429 6.630 0.341 1.00 0.00 H new ATOM 0 HD2 LYS A 12 13.892 4.898 -1.347 1.00 0.00 H new ATOM 0 HD3 LYS A 12 14.129 6.484 -2.053 1.00 0.00 H new ATOM 0 HE2 LYS A 12 15.392 7.226 -0.286 1.00 0.00 H new ATOM 0 HE3 LYS A 12 14.346 6.479 0.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 16.522 5.446 0.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 15.340 4.329 0.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 16.353 5.053 -0.765 1.00 0.00 H new ATOM 143 N PHE A 13 9.505 3.790 1.230 1.00 0.00 N ATOM 144 CA PHE A 13 8.552 3.908 2.320 1.00 0.00 C ATOM 145 C PHE A 13 7.892 5.288 2.326 1.00 0.00 C ATOM 146 O PHE A 13 8.575 6.306 2.425 1.00 0.00 O ATOM 147 CB PHE A 13 9.337 3.725 3.621 1.00 0.00 C ATOM 148 CG PHE A 13 8.482 3.268 4.805 1.00 0.00 C ATOM 149 CD1 PHE A 13 7.126 3.280 4.709 1.00 0.00 C ATOM 150 CD2 PHE A 13 9.079 2.848 5.952 1.00 0.00 C ATOM 151 CE1 PHE A 13 6.332 2.856 5.807 1.00 0.00 C ATOM 152 CE2 PHE A 13 8.285 2.423 7.051 1.00 0.00 C ATOM 153 CZ PHE A 13 6.929 2.436 6.956 1.00 0.00 C ATOM 0 H PHE A 13 9.166 3.268 0.422 1.00 0.00 H new ATOM 0 HA PHE A 13 7.766 3.161 2.210 1.00 0.00 H new ATOM 0 HB2 PHE A 13 10.130 2.995 3.455 1.00 0.00 H new ATOM 0 HB3 PHE A 13 9.820 4.668 3.877 1.00 0.00 H new ATOM 0 HD1 PHE A 13 6.652 3.612 3.797 1.00 0.00 H new ATOM 0 HD2 PHE A 13 10.156 2.837 6.028 1.00 0.00 H new ATOM 0 HE1 PHE A 13 5.255 2.867 5.731 1.00 0.00 H new ATOM 0 HE2 PHE A 13 8.759 2.089 7.962 1.00 0.00 H new ATOM 0 HZ PHE A 13 6.326 2.113 7.792 1.00 0.00 H new ATOM 162 N LEU A 14 6.572 5.277 2.218 1.00 0.00 N ATOM 163 CA LEU A 14 5.812 6.516 2.209 1.00 0.00 C ATOM 164 C LEU A 14 5.605 6.993 3.648 1.00 0.00 C ATOM 165 O LEU A 14 6.308 7.888 4.116 1.00 0.00 O ATOM 166 CB LEU A 14 4.509 6.339 1.426 1.00 0.00 C ATOM 167 CG LEU A 14 3.920 7.609 0.809 1.00 0.00 C ATOM 168 CD1 LEU A 14 4.792 8.827 1.123 1.00 0.00 C ATOM 169 CD2 LEU A 14 3.698 7.435 -0.695 1.00 0.00 C ATOM 0 H LEU A 14 6.009 4.430 2.136 1.00 0.00 H new ATOM 0 HA LEU A 14 6.365 7.299 1.690 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.683 5.618 0.627 1.00 0.00 H new ATOM 0 HB3 LEU A 14 3.764 5.903 2.092 1.00 0.00 H new ATOM 0 HG LEU A 14 2.944 7.787 1.260 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.351 9.716 0.673 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.855 8.960 2.203 1.00 0.00 H new ATOM 0 HD13 LEU A 14 5.792 8.673 0.717 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.279 8.352 -1.109 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.650 7.219 -1.181 1.00 0.00 H new ATOM 0 HD23 LEU A 14 3.007 6.610 -0.868 1.00 0.00 H new ATOM 180 N LYS A 15 4.639 6.375 4.310 1.00 0.00 N ATOM 181 CA LYS A 15 4.331 6.725 5.686 1.00 0.00 C ATOM 182 C LYS A 15 3.153 5.878 6.172 1.00 0.00 C ATOM 183 O LYS A 15 1.998 6.278 6.035 1.00 0.00 O ATOM 184 CB LYS A 15 4.100 8.232 5.816 1.00 0.00 C ATOM 185 CG LYS A 15 2.932 8.685 4.937 1.00 0.00 C ATOM 186 CD LYS A 15 3.420 9.589 3.802 1.00 0.00 C ATOM 187 CE LYS A 15 2.791 10.980 3.901 1.00 0.00 C ATOM 188 NZ LYS A 15 3.325 11.866 2.843 1.00 0.00 N ATOM 0 H LYS A 15 4.059 5.633 3.919 1.00 0.00 H new ATOM 0 HA LYS A 15 5.176 6.498 6.335 1.00 0.00 H new ATOM 0 HB2 LYS A 15 3.896 8.484 6.857 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.005 8.768 5.530 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.426 7.814 4.521 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.201 9.219 5.544 1.00 0.00 H new ATOM 0 HD2 LYS A 15 4.506 9.673 3.841 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.169 9.140 2.841 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.708 10.903 3.807 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.996 11.410 4.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 2.888 12.806 2.924 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.356 11.953 2.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.107 11.462 1.910 1.00 0.00 H new ATOM 197 N GLU A 16 3.487 4.723 6.730 1.00 0.00 N ATOM 198 CA GLU A 16 2.471 3.816 7.237 1.00 0.00 C ATOM 199 C GLU A 16 1.076 4.397 7.003 1.00 0.00 C ATOM 200 O GLU A 16 0.443 4.896 7.933 1.00 0.00 O ATOM 201 CB GLU A 16 2.698 3.513 8.720 1.00 0.00 C ATOM 202 CG GLU A 16 3.535 2.245 8.898 1.00 0.00 C ATOM 203 CD GLU A 16 3.483 1.753 10.346 1.00 0.00 C ATOM 204 OE1 GLU A 16 3.532 2.568 11.280 1.00 0.00 O ATOM 205 OE2 GLU A 16 3.387 0.475 10.486 1.00 0.00 O ATOM 0 H GLU A 16 4.446 4.395 6.842 1.00 0.00 H new ATOM 0 HA GLU A 16 2.547 2.875 6.692 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.202 4.355 9.194 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.738 3.393 9.222 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.166 1.465 8.232 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.568 2.444 8.615 1.00 0.00 H new ATOM 211 N GLY A 17 0.636 4.315 5.756 1.00 0.00 N ATOM 212 CA GLY A 17 -0.673 4.827 5.389 1.00 0.00 C ATOM 213 C GLY A 17 -1.015 4.470 3.940 1.00 0.00 C ATOM 214 O GLY A 17 -2.157 4.132 3.634 1.00 0.00 O ATOM 0 H GLY A 17 1.163 3.901 4.987 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -1.429 4.415 6.057 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -0.692 5.910 5.515 1.00 0.00 H new ATOM 218 N THR A 18 -0.003 4.556 3.089 1.00 0.00 N ATOM 219 CA THR A 18 -0.182 4.246 1.681 1.00 0.00 C ATOM 220 C THR A 18 -1.063 3.007 1.515 1.00 0.00 C ATOM 221 O THR A 18 -0.879 2.012 2.216 1.00 0.00 O ATOM 222 CB THR A 18 1.205 4.096 1.050 1.00 0.00 C ATOM 223 OG1 THR A 18 2.095 4.116 2.162 1.00 0.00 O ATOM 224 CG2 THR A 18 1.609 5.321 0.227 1.00 0.00 C ATOM 0 H THR A 18 0.943 4.836 3.347 1.00 0.00 H new ATOM 0 HA THR A 18 -0.706 5.049 1.163 1.00 0.00 H new ATOM 0 HB THR A 18 1.222 3.211 0.415 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.995 3.864 1.866 1.00 0.00 H new ATOM 0 HG21 THR A 18 2.600 5.163 -0.198 1.00 0.00 H new ATOM 0 HG22 THR A 18 0.889 5.473 -0.577 1.00 0.00 H new ATOM 0 HG23 THR A 18 1.626 6.201 0.869 1.00 0.00 H new ATOM 232 N ILE A 19 -1.999 3.106 0.583 1.00 0.00 N ATOM 233 CA ILE A 19 -2.908 2.005 0.316 1.00 0.00 C ATOM 234 C ILE A 19 -2.705 1.517 -1.120 1.00 0.00 C ATOM 235 O ILE A 19 -2.781 2.303 -2.063 1.00 0.00 O ATOM 236 CB ILE A 19 -4.350 2.413 0.628 1.00 0.00 C ATOM 237 CG1 ILE A 19 -5.314 1.877 -0.433 1.00 0.00 C ATOM 238 CG2 ILE A 19 -4.467 3.929 0.797 1.00 0.00 C ATOM 239 CD1 ILE A 19 -6.131 3.012 -1.054 1.00 0.00 C ATOM 0 H ILE A 19 -2.147 3.932 0.003 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.689 1.163 0.973 1.00 0.00 H new ATOM 0 HB ILE A 19 -4.635 1.961 1.578 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -4.753 1.360 -1.211 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -5.985 1.145 0.016 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -5.502 4.192 1.018 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -3.827 4.254 1.617 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.156 4.423 -0.124 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -6.808 2.604 -1.805 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -6.709 3.512 -0.277 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -5.458 3.730 -1.524 1.00 0.00 H new ATOM 250 N CYS A 20 -2.450 0.223 -1.240 1.00 0.00 N ATOM 251 CA CYS A 20 -2.234 -0.380 -2.545 1.00 0.00 C ATOM 252 C CYS A 20 -3.050 0.403 -3.576 1.00 0.00 C ATOM 253 O CYS A 20 -2.524 1.292 -4.244 1.00 0.00 O ATOM 254 CB CYS A 20 -2.590 -1.868 -2.547 1.00 0.00 C ATOM 255 SG CYS A 20 -2.834 -2.595 -4.209 1.00 0.00 S ATOM 0 H CYS A 20 -2.388 -0.425 -0.455 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.176 -0.327 -2.803 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.798 -2.418 -2.038 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -3.501 -2.010 -1.966 1.00 0.00 H new ATOM 259 N LYS A 21 -4.322 0.046 -3.672 1.00 0.00 N ATOM 260 CA LYS A 21 -5.216 0.704 -4.610 1.00 0.00 C ATOM 261 C LYS A 21 -6.609 0.814 -3.988 1.00 0.00 C ATOM 262 O LYS A 21 -7.310 -0.187 -3.845 1.00 0.00 O ATOM 263 CB LYS A 21 -5.199 -0.015 -5.960 1.00 0.00 C ATOM 264 CG LYS A 21 -6.566 -0.628 -6.272 1.00 0.00 C ATOM 265 CD LYS A 21 -6.602 -1.197 -7.692 1.00 0.00 C ATOM 266 CE LYS A 21 -7.324 -0.244 -8.646 1.00 0.00 C ATOM 267 NZ LYS A 21 -8.755 -0.604 -8.756 1.00 0.00 N ATOM 0 H LYS A 21 -4.755 -0.691 -3.115 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.876 1.720 -4.812 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -4.923 0.687 -6.747 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -4.440 -0.797 -5.950 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -6.786 -1.418 -5.554 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -7.342 0.129 -6.160 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.585 -1.369 -8.045 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -7.106 -2.164 -7.688 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -7.228 0.781 -8.287 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -6.857 -0.283 -9.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -9.229 0.053 -9.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -8.842 -1.575 -9.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -9.201 -0.544 -7.818 1.00 0.00 H new ATOM 276 N ARG A 22 -6.970 2.039 -3.637 1.00 0.00 N ATOM 277 CA ARG A 22 -8.268 2.293 -3.034 1.00 0.00 C ATOM 278 C ARG A 22 -9.387 1.921 -4.008 1.00 0.00 C ATOM 279 O ARG A 22 -10.047 2.798 -4.566 1.00 0.00 O ATOM 280 CB ARG A 22 -8.414 3.765 -2.639 1.00 0.00 C ATOM 281 CG ARG A 22 -9.850 4.249 -2.847 1.00 0.00 C ATOM 282 CD ARG A 22 -10.819 3.495 -1.934 1.00 0.00 C ATOM 283 NE ARG A 22 -10.357 3.572 -0.530 1.00 0.00 N ATOM 284 CZ ARG A 22 -11.182 3.676 0.534 1.00 0.00 C ATOM 285 NH1 ARG A 22 -12.520 3.715 0.362 1.00 0.00 N ATOM 286 NH2 ARG A 22 -10.660 3.737 1.744 1.00 0.00 N ATOM 0 H ARG A 22 -6.387 2.867 -3.758 1.00 0.00 H new ATOM 0 HA ARG A 22 -8.343 1.679 -2.137 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.131 3.895 -1.595 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.732 4.374 -3.232 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -9.910 5.318 -2.644 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -10.139 4.105 -3.888 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -11.819 3.921 -2.020 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -10.889 2.453 -2.246 1.00 0.00 H new ATOM 0 HE ARG A 22 -9.352 3.545 -0.355 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -12.915 3.666 -0.577 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -13.136 3.794 1.171 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -9.648 3.705 1.865 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -11.269 3.816 2.559 1.00 0.00 H new ATOM 296 N ALA A 23 -9.568 0.620 -4.184 1.00 0.00 N ATOM 297 CA ALA A 23 -10.596 0.121 -5.081 1.00 0.00 C ATOM 298 C ALA A 23 -11.939 0.757 -4.714 1.00 0.00 C ATOM 299 O ALA A 23 -12.518 1.495 -5.510 1.00 0.00 O ATOM 300 CB ALA A 23 -10.636 -1.407 -5.012 1.00 0.00 C ATOM 0 H ALA A 23 -9.019 -0.104 -3.720 1.00 0.00 H new ATOM 0 HA ALA A 23 -10.372 0.395 -6.112 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -11.407 -1.782 -5.685 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.668 -1.810 -5.309 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -10.861 -1.719 -3.992 1.00 0.00 H new ATOM 306 N ARG A 24 -12.394 0.448 -3.509 1.00 0.00 N ATOM 307 CA ARG A 24 -13.657 0.979 -3.027 1.00 0.00 C ATOM 308 C ARG A 24 -14.111 2.148 -3.905 1.00 0.00 C ATOM 309 O ARG A 24 -15.273 2.217 -4.302 1.00 0.00 O ATOM 310 CB ARG A 24 -13.538 1.455 -1.578 1.00 0.00 C ATOM 311 CG ARG A 24 -14.041 0.384 -0.606 1.00 0.00 C ATOM 312 CD ARG A 24 -13.801 0.807 0.845 1.00 0.00 C ATOM 313 NE ARG A 24 -12.350 0.905 1.111 1.00 0.00 N ATOM 314 CZ ARG A 24 -11.804 0.888 2.346 1.00 0.00 C ATOM 315 NH1 ARG A 24 -12.587 0.776 3.440 1.00 0.00 N ATOM 316 NH2 ARG A 24 -10.492 0.982 2.467 1.00 0.00 N ATOM 0 H ARG A 24 -11.910 -0.164 -2.852 1.00 0.00 H new ATOM 0 HA ARG A 24 -14.393 0.177 -3.074 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.499 1.695 -1.354 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -14.113 2.372 -1.444 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -15.105 0.212 -0.767 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.532 -0.559 -0.803 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -14.280 1.768 1.036 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -14.255 0.084 1.523 1.00 0.00 H new ATOM 0 HE ARG A 24 -11.722 0.991 0.312 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.599 0.703 3.337 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.166 0.764 4.369 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -9.908 1.066 1.635 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -10.063 0.971 3.392 1.00 0.00 H new ATOM 326 N GLY A 25 -13.170 3.038 -4.181 1.00 0.00 N ATOM 327 CA GLY A 25 -13.458 4.201 -5.004 1.00 0.00 C ATOM 328 C GLY A 25 -12.312 4.479 -5.979 1.00 0.00 C ATOM 329 O GLY A 25 -12.451 4.266 -7.183 1.00 0.00 O ATOM 0 H GLY A 25 -12.207 2.978 -3.850 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -14.382 4.038 -5.559 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -13.618 5.071 -4.367 1.00 0.00 H new ATOM 333 N ASP A 26 -11.206 4.951 -5.423 1.00 0.00 N ATOM 334 CA ASP A 26 -10.037 5.261 -6.229 1.00 0.00 C ATOM 335 C ASP A 26 -8.773 4.943 -5.429 1.00 0.00 C ATOM 336 O ASP A 26 -8.577 5.470 -4.334 1.00 0.00 O ATOM 337 CB ASP A 26 -10.001 6.745 -6.599 1.00 0.00 C ATOM 338 CG ASP A 26 -10.164 7.709 -5.423 1.00 0.00 C ATOM 339 OD1 ASP A 26 -9.188 8.309 -4.948 1.00 0.00 O ATOM 340 OD2 ASP A 26 -11.371 7.838 -4.985 1.00 0.00 O ATOM 0 H ASP A 26 -11.094 5.126 -4.424 1.00 0.00 H new ATOM 0 HA ASP A 26 -10.087 4.663 -7.139 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -9.054 6.957 -7.095 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -10.791 6.943 -7.323 1.00 0.00 H new ATOM 345 N ASP A 27 -7.947 4.084 -6.006 1.00 0.00 N ATOM 346 CA ASP A 27 -6.706 3.689 -5.360 1.00 0.00 C ATOM 347 C ASP A 27 -6.024 4.927 -4.775 1.00 0.00 C ATOM 348 O ASP A 27 -6.142 6.022 -5.322 1.00 0.00 O ATOM 349 CB ASP A 27 -5.743 3.048 -6.361 1.00 0.00 C ATOM 350 CG ASP A 27 -4.859 4.033 -7.128 1.00 0.00 C ATOM 351 OD1 ASP A 27 -4.064 4.776 -6.534 1.00 0.00 O ATOM 352 OD2 ASP A 27 -5.012 4.020 -8.410 1.00 0.00 O ATOM 0 H ASP A 27 -8.112 3.650 -6.914 1.00 0.00 H new ATOM 0 HA ASP A 27 -6.948 2.968 -4.579 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -5.102 2.347 -5.827 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.322 2.467 -7.079 1.00 0.00 H new ATOM 357 N MET A 28 -5.328 4.713 -3.668 1.00 0.00 N ATOM 358 CA MET A 28 -4.628 5.798 -3.002 1.00 0.00 C ATOM 359 C MET A 28 -3.124 5.731 -3.276 1.00 0.00 C ATOM 360 O MET A 28 -2.598 6.510 -4.070 1.00 0.00 O ATOM 361 CB MET A 28 -4.876 5.718 -1.495 1.00 0.00 C ATOM 362 CG MET A 28 -6.352 5.956 -1.168 1.00 0.00 C ATOM 363 SD MET A 28 -6.825 7.608 -1.654 1.00 0.00 S ATOM 364 CE MET A 28 -6.692 8.442 -0.081 1.00 0.00 C ATOM 0 H MET A 28 -5.234 3.804 -3.215 1.00 0.00 H new ATOM 0 HA MET A 28 -5.008 6.742 -3.392 1.00 0.00 H new ATOM 0 HB2 MET A 28 -4.571 4.739 -1.124 1.00 0.00 H new ATOM 0 HB3 MET A 28 -4.262 6.459 -0.982 1.00 0.00 H new ATOM 0 HG2 MET A 28 -6.971 5.224 -1.687 1.00 0.00 H new ATOM 0 HG3 MET A 28 -6.523 5.819 -0.100 1.00 0.00 H new ATOM 0 HE1 MET A 28 -6.955 9.493 -0.203 1.00 0.00 H new ATOM 0 HE2 MET A 28 -7.371 7.979 0.635 1.00 0.00 H new ATOM 0 HE3 MET A 28 -5.669 8.364 0.287 1.00 0.00 H new ATOM 372 N ASP A 29 -2.474 4.791 -2.605 1.00 0.00 N ATOM 373 CA ASP A 29 -1.042 4.612 -2.766 1.00 0.00 C ATOM 374 C ASP A 29 -0.691 3.136 -2.564 1.00 0.00 C ATOM 375 O ASP A 29 -1.187 2.272 -3.285 1.00 0.00 O ATOM 376 CB ASP A 29 -0.264 5.428 -1.732 1.00 0.00 C ATOM 377 CG ASP A 29 -0.609 6.918 -1.693 1.00 0.00 C ATOM 378 OD1 ASP A 29 -1.200 7.411 -0.720 1.00 0.00 O ATOM 379 OD2 ASP A 29 -0.239 7.591 -2.729 1.00 0.00 O ATOM 0 H ASP A 29 -2.913 4.146 -1.949 1.00 0.00 H new ATOM 0 HA ASP A 29 -0.771 4.947 -3.767 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -0.444 5.003 -0.745 1.00 0.00 H new ATOM 0 HB3 ASP A 29 0.802 5.322 -1.935 1.00 0.00 H new ATOM 384 N ASP A 30 0.161 2.893 -1.578 1.00 0.00 N ATOM 385 CA ASP A 30 0.584 1.536 -1.271 1.00 0.00 C ATOM 386 C ASP A 30 1.576 1.566 -0.107 1.00 0.00 C ATOM 387 O ASP A 30 2.725 1.972 -0.276 1.00 0.00 O ATOM 388 CB ASP A 30 1.283 0.894 -2.472 1.00 0.00 C ATOM 389 CG ASP A 30 1.731 1.871 -3.559 1.00 0.00 C ATOM 390 OD1 ASP A 30 2.878 2.343 -3.560 1.00 0.00 O ATOM 391 OD2 ASP A 30 0.836 2.149 -4.446 1.00 0.00 O ATOM 0 H ASP A 30 0.570 3.612 -0.982 1.00 0.00 H new ATOM 0 HA ASP A 30 -0.302 0.955 -1.015 1.00 0.00 H new ATOM 0 HB2 ASP A 30 2.155 0.346 -2.115 1.00 0.00 H new ATOM 0 HB3 ASP A 30 0.608 0.163 -2.918 1.00 0.00 H new ATOM 396 N TYR A 31 1.095 1.134 1.049 1.00 0.00 N ATOM 397 CA TYR A 31 1.925 1.106 2.241 1.00 0.00 C ATOM 398 C TYR A 31 2.250 -0.332 2.649 1.00 0.00 C ATOM 399 O TYR A 31 1.646 -1.276 2.144 1.00 0.00 O ATOM 400 CB TYR A 31 1.095 1.761 3.348 1.00 0.00 C ATOM 401 CG TYR A 31 0.639 0.793 4.440 1.00 0.00 C ATOM 402 CD1 TYR A 31 -0.538 0.088 4.289 1.00 0.00 C ATOM 403 CD2 TYR A 31 1.404 0.624 5.577 1.00 0.00 C ATOM 404 CE1 TYR A 31 -0.968 -0.823 5.318 1.00 0.00 C ATOM 405 CE2 TYR A 31 0.974 -0.288 6.605 1.00 0.00 C ATOM 406 CZ TYR A 31 -0.190 -0.966 6.425 1.00 0.00 C ATOM 407 OH TYR A 31 -0.596 -1.828 7.396 1.00 0.00 O ATOM 0 H TYR A 31 0.141 0.800 1.186 1.00 0.00 H new ATOM 0 HA TYR A 31 2.869 1.622 2.064 1.00 0.00 H new ATOM 0 HB2 TYR A 31 1.682 2.557 3.805 1.00 0.00 H new ATOM 0 HB3 TYR A 31 0.217 2.228 2.902 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.136 0.220 3.399 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.325 1.176 5.695 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -1.887 -1.380 5.213 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.563 -0.430 7.499 1.00 0.00 H new ATOM 0 HH TYR A 31 0.057 -1.829 8.126 1.00 0.00 H new ATOM 416 N CYS A 32 3.206 -0.454 3.559 1.00 0.00 N ATOM 417 CA CYS A 32 3.620 -1.760 4.041 1.00 0.00 C ATOM 418 C CYS A 32 2.373 -2.521 4.497 1.00 0.00 C ATOM 419 O CYS A 32 1.259 -2.006 4.407 1.00 0.00 O ATOM 420 CB CYS A 32 4.660 -1.649 5.157 1.00 0.00 C ATOM 421 SG CYS A 32 4.579 -0.101 6.130 1.00 0.00 S ATOM 0 H CYS A 32 3.706 0.332 3.975 1.00 0.00 H new ATOM 0 HA CYS A 32 4.106 -2.310 3.235 1.00 0.00 H new ATOM 0 HB2 CYS A 32 4.537 -2.494 5.834 1.00 0.00 H new ATOM 0 HB3 CYS A 32 5.654 -1.734 4.718 1.00 0.00 H new ATOM 425 N ASN A 33 2.602 -3.735 4.977 1.00 0.00 N ATOM 426 CA ASN A 33 1.511 -4.571 5.447 1.00 0.00 C ATOM 427 C ASN A 33 2.081 -5.869 6.022 1.00 0.00 C ATOM 428 O ASN A 33 1.433 -6.914 5.968 1.00 0.00 O ATOM 429 CB ASN A 33 0.563 -4.937 4.302 1.00 0.00 C ATOM 430 CG ASN A 33 1.201 -5.972 3.373 1.00 0.00 C ATOM 431 OD1 ASN A 33 2.410 -6.095 3.275 1.00 0.00 O ATOM 432 ND2 ASN A 33 0.321 -6.707 2.699 1.00 0.00 N ATOM 0 H ASN A 33 3.527 -4.159 5.050 1.00 0.00 H new ATOM 0 HA ASN A 33 0.961 -4.013 6.205 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -0.368 -5.332 4.708 1.00 0.00 H new ATOM 0 HB3 ASN A 33 0.309 -4.042 3.735 1.00 0.00 H new ATOM 0 HD21 ASN A 33 0.646 -7.426 2.053 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -0.679 -6.552 2.829 1.00 0.00 H new ATOM 438 N GLY A 34 3.288 -5.762 6.559 1.00 0.00 N ATOM 439 CA GLY A 34 3.952 -6.914 7.143 1.00 0.00 C ATOM 440 C GLY A 34 4.080 -8.048 6.124 1.00 0.00 C ATOM 441 O GLY A 34 4.309 -9.198 6.495 1.00 0.00 O ATOM 0 H GLY A 34 3.823 -4.895 6.602 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.941 -6.626 7.499 1.00 0.00 H new ATOM 0 HA3 GLY A 34 3.390 -7.261 8.010 1.00 0.00 H new ATOM 445 N LYS A 35 3.928 -7.684 4.859 1.00 0.00 N ATOM 446 CA LYS A 35 4.025 -8.656 3.783 1.00 0.00 C ATOM 447 C LYS A 35 4.857 -8.067 2.642 1.00 0.00 C ATOM 448 O LYS A 35 6.006 -8.458 2.442 1.00 0.00 O ATOM 449 CB LYS A 35 2.631 -9.118 3.353 1.00 0.00 C ATOM 450 CG LYS A 35 2.570 -10.643 3.241 1.00 0.00 C ATOM 451 CD LYS A 35 2.151 -11.275 4.569 1.00 0.00 C ATOM 452 CE LYS A 35 3.235 -12.214 5.097 1.00 0.00 C ATOM 453 NZ LYS A 35 3.309 -12.145 6.573 1.00 0.00 N ATOM 0 H LYS A 35 3.738 -6.729 4.555 1.00 0.00 H new ATOM 0 HA LYS A 35 4.542 -9.553 4.124 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.891 -8.773 4.075 1.00 0.00 H new ATOM 0 HB3 LYS A 35 2.375 -8.669 2.394 1.00 0.00 H new ATOM 0 HG2 LYS A 35 1.863 -10.926 2.461 1.00 0.00 H new ATOM 0 HG3 LYS A 35 3.545 -11.028 2.943 1.00 0.00 H new ATOM 0 HD2 LYS A 35 1.955 -10.492 5.302 1.00 0.00 H new ATOM 0 HD3 LYS A 35 1.221 -11.827 4.435 1.00 0.00 H new ATOM 0 HE2 LYS A 35 3.021 -13.236 4.785 1.00 0.00 H new ATOM 0 HE3 LYS A 35 4.199 -11.944 4.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 3.991 -12.850 6.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 3.617 -11.194 6.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 2.371 -12.342 6.977 1.00 0.00 H new ATOM 462 N THR A 36 4.245 -7.135 1.926 1.00 0.00 N ATOM 463 CA THR A 36 4.916 -6.489 0.811 1.00 0.00 C ATOM 464 C THR A 36 5.011 -4.980 1.049 1.00 0.00 C ATOM 465 O THR A 36 4.575 -4.483 2.085 1.00 0.00 O ATOM 466 CB THR A 36 4.163 -6.855 -0.471 1.00 0.00 C ATOM 467 OG1 THR A 36 4.090 -8.278 -0.435 1.00 0.00 O ATOM 468 CG2 THR A 36 4.974 -6.555 -1.732 1.00 0.00 C ATOM 0 H THR A 36 3.293 -6.812 2.096 1.00 0.00 H new ATOM 0 HA THR A 36 5.944 -6.837 0.712 1.00 0.00 H new ATOM 0 HB THR A 36 3.221 -6.308 -0.508 1.00 0.00 H new ATOM 0 HG1 THR A 36 3.615 -8.601 -1.229 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.394 -6.833 -2.612 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.205 -5.491 -1.771 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.901 -7.127 -1.713 1.00 0.00 H new ATOM 476 N CYS A 37 5.586 -4.295 0.071 1.00 0.00 N ATOM 477 CA CYS A 37 5.745 -2.854 0.161 1.00 0.00 C ATOM 478 C CYS A 37 5.560 -2.262 -1.238 1.00 0.00 C ATOM 479 O CYS A 37 6.536 -1.970 -1.927 1.00 0.00 O ATOM 480 CB CYS A 37 7.095 -2.470 0.768 1.00 0.00 C ATOM 481 SG CYS A 37 8.539 -2.781 -0.312 1.00 0.00 S ATOM 0 H CYS A 37 5.947 -4.711 -0.787 1.00 0.00 H new ATOM 0 HA CYS A 37 4.990 -2.444 0.831 1.00 0.00 H new ATOM 0 HB2 CYS A 37 7.073 -1.411 1.026 1.00 0.00 H new ATOM 0 HB3 CYS A 37 7.229 -3.022 1.698 1.00 0.00 H new ATOM 485 N ASP A 38 4.301 -2.102 -1.616 1.00 0.00 N ATOM 486 CA ASP A 38 3.974 -1.550 -2.920 1.00 0.00 C ATOM 487 C ASP A 38 2.588 -2.039 -3.344 1.00 0.00 C ATOM 488 O ASP A 38 2.438 -2.651 -4.401 1.00 0.00 O ATOM 489 CB ASP A 38 4.980 -2.006 -3.978 1.00 0.00 C ATOM 490 CG ASP A 38 4.539 -1.790 -5.426 1.00 0.00 C ATOM 491 OD1 ASP A 38 4.506 -2.733 -6.232 1.00 0.00 O ATOM 492 OD2 ASP A 38 4.214 -0.577 -5.722 1.00 0.00 O ATOM 0 H ASP A 38 3.494 -2.345 -1.042 1.00 0.00 H new ATOM 0 HA ASP A 38 3.999 -0.463 -2.842 1.00 0.00 H new ATOM 0 HB2 ASP A 38 5.919 -1.476 -3.817 1.00 0.00 H new ATOM 0 HB3 ASP A 38 5.184 -3.067 -3.831 1.00 0.00 H new ATOM 497 N CYS A 39 1.609 -1.750 -2.498 1.00 0.00 N ATOM 498 CA CYS A 39 0.241 -2.153 -2.772 1.00 0.00 C ATOM 499 C CYS A 39 -0.399 -2.605 -1.458 1.00 0.00 C ATOM 500 O CYS A 39 -1.606 -2.832 -1.397 1.00 0.00 O ATOM 501 CB CYS A 39 0.175 -3.243 -3.844 1.00 0.00 C ATOM 502 SG CYS A 39 -1.224 -3.089 -5.012 1.00 0.00 S ATOM 0 H CYS A 39 1.737 -1.242 -1.623 1.00 0.00 H new ATOM 0 HA CYS A 39 -0.316 -1.307 -3.174 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.106 -3.232 -4.411 1.00 0.00 H new ATOM 0 HB3 CYS A 39 0.113 -4.214 -3.352 1.00 0.00 H new ATOM 506 N PRO A 40 0.461 -2.727 -0.412 1.00 0.00 N ATOM 507 CA PRO A 40 -0.008 -3.149 0.897 1.00 0.00 C ATOM 508 C PRO A 40 -0.758 -2.017 1.601 1.00 0.00 C ATOM 509 O PRO A 40 -0.151 -1.204 2.297 1.00 0.00 O ATOM 510 CB PRO A 40 1.244 -3.585 1.641 1.00 0.00 C ATOM 511 CG PRO A 40 2.412 -2.959 0.896 1.00 0.00 C ATOM 512 CD PRO A 40 1.897 -2.468 -0.447 1.00 0.00 C ATOM 0 HA PRO A 40 -0.728 -3.965 0.843 1.00 0.00 H new ATOM 0 HB2 PRO A 40 1.218 -3.251 2.678 1.00 0.00 H new ATOM 0 HB3 PRO A 40 1.329 -4.672 1.658 1.00 0.00 H new ATOM 0 HG2 PRO A 40 2.832 -2.133 1.469 1.00 0.00 H new ATOM 0 HG3 PRO A 40 3.210 -3.688 0.756 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.104 -1.407 -0.586 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.375 -2.997 -1.272 1.00 0.00 H new ATOM 517 N ARG A 41 -2.067 -2.000 1.396 1.00 0.00 N ATOM 518 CA ARG A 41 -2.907 -0.982 2.003 1.00 0.00 C ATOM 519 C ARG A 41 -4.000 -0.545 1.027 1.00 0.00 C ATOM 520 O ARG A 41 -3.968 0.572 0.511 1.00 0.00 O ATOM 521 CB ARG A 41 -2.082 0.240 2.413 1.00 0.00 C ATOM 522 CG ARG A 41 -2.971 1.317 3.037 1.00 0.00 C ATOM 523 CD ARG A 41 -2.458 1.718 4.422 1.00 0.00 C ATOM 524 NE ARG A 41 -3.397 2.672 5.052 1.00 0.00 N ATOM 525 CZ ARG A 41 -3.504 2.862 6.385 1.00 0.00 C ATOM 526 NH1 ARG A 41 -2.727 2.162 7.239 1.00 0.00 N ATOM 527 NH2 ARG A 41 -4.377 3.740 6.839 1.00 0.00 N ATOM 0 H ARG A 41 -2.567 -2.676 0.818 1.00 0.00 H new ATOM 0 HA ARG A 41 -3.362 -1.415 2.894 1.00 0.00 H new ATOM 0 HB2 ARG A 41 -1.312 -0.059 3.125 1.00 0.00 H new ATOM 0 HB3 ARG A 41 -1.570 0.647 1.541 1.00 0.00 H new ATOM 0 HG2 ARG A 41 -2.998 2.192 2.388 1.00 0.00 H new ATOM 0 HG3 ARG A 41 -3.994 0.948 3.117 1.00 0.00 H new ATOM 0 HD2 ARG A 41 -2.350 0.833 5.049 1.00 0.00 H new ATOM 0 HD3 ARG A 41 -1.470 2.170 4.336 1.00 0.00 H new ATOM 0 HE ARG A 41 -4.002 3.221 4.441 1.00 0.00 H new ATOM 0 HH11 ARG A 41 -2.054 1.485 6.879 1.00 0.00 H new ATOM 0 HH12 ARG A 41 -2.813 2.310 8.245 1.00 0.00 H new ATOM 0 HH21 ARG A 41 -4.960 4.264 6.186 1.00 0.00 H new ATOM 0 HH22 ARG A 41 -4.470 3.895 7.843 1.00 0.00 H new ATOM 537 N ASN A 42 -4.944 -1.448 0.802 1.00 0.00 N ATOM 538 CA ASN A 42 -6.045 -1.169 -0.104 1.00 0.00 C ATOM 539 C ASN A 42 -7.210 -2.110 0.212 1.00 0.00 C ATOM 540 O ASN A 42 -7.694 -2.822 -0.667 1.00 0.00 O ATOM 541 CB ASN A 42 -5.634 -1.399 -1.560 1.00 0.00 C ATOM 542 CG ASN A 42 -5.041 -2.797 -1.747 1.00 0.00 C ATOM 543 OD1 ASN A 42 -5.314 -3.491 -2.713 1.00 0.00 O ATOM 544 ND2 ASN A 42 -4.215 -3.171 -0.773 1.00 0.00 N ATOM 0 H ASN A 42 -4.969 -2.373 1.231 1.00 0.00 H new ATOM 0 HA ASN A 42 -6.334 -0.126 0.028 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -6.501 -1.278 -2.210 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -4.904 -0.647 -1.859 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -3.768 -4.087 -0.807 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -4.029 -2.542 0.008 1.00 0.00 H new ATOM 550 N PRO A 43 -7.636 -2.083 1.503 1.00 0.00 N ATOM 551 CA PRO A 43 -8.735 -2.925 1.947 1.00 0.00 C ATOM 552 C PRO A 43 -10.077 -2.379 1.455 1.00 0.00 C ATOM 553 O PRO A 43 -11.004 -2.199 2.244 1.00 0.00 O ATOM 554 CB PRO A 43 -8.623 -2.952 3.462 1.00 0.00 C ATOM 555 CG PRO A 43 -7.758 -1.759 3.838 1.00 0.00 C ATOM 556 CD PRO A 43 -7.086 -1.254 2.572 1.00 0.00 C ATOM 0 HA PRO A 43 -8.683 -3.935 1.540 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -9.606 -2.884 3.927 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -8.173 -3.884 3.804 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -8.365 -0.973 4.287 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -7.011 -2.047 4.578 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -7.300 -0.198 2.404 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -6.002 -1.354 2.632 1.00 0.00 H new ATOM 561 N HIS A 44 -10.138 -2.130 0.156 1.00 0.00 N ATOM 562 CA HIS A 44 -11.352 -1.606 -0.450 1.00 0.00 C ATOM 563 C HIS A 44 -12.110 -2.742 -1.140 1.00 0.00 C ATOM 564 O HIS A 44 -12.294 -3.812 -0.563 1.00 0.00 O ATOM 565 CB HIS A 44 -11.031 -0.446 -1.394 1.00 0.00 C ATOM 566 CG HIS A 44 -9.835 0.375 -0.974 1.00 0.00 C ATOM 567 ND1 HIS A 44 -9.054 0.055 0.123 1.00 0.00 N ATOM 568 CD2 HIS A 44 -9.295 1.504 -1.516 1.00 0.00 C ATOM 569 CE1 HIS A 44 -8.091 0.959 0.227 1.00 0.00 C ATOM 570 NE2 HIS A 44 -8.242 1.856 -0.789 1.00 0.00 N ATOM 0 H HIS A 44 -9.367 -2.281 -0.495 1.00 0.00 H new ATOM 0 HA HIS A 44 -12.003 -1.198 0.323 1.00 0.00 H new ATOM 0 HB2 HIS A 44 -10.853 -0.843 -2.393 1.00 0.00 H new ATOM 0 HB3 HIS A 44 -11.902 0.207 -1.460 1.00 0.00 H new ATOM 0 HD1 HIS A 44 -9.196 -0.741 0.745 1.00 0.00 H new ATOM 0 HD2 HIS A 44 -9.662 2.023 -2.389 1.00 0.00 H new ATOM 0 HE1 HIS A 44 -7.321 0.982 0.984 1.00 0.00 H new ATOM 577 N LYS A 45 -12.528 -2.469 -2.368 1.00 0.00 N ATOM 578 CA LYS A 45 -13.262 -3.454 -3.144 1.00 0.00 C ATOM 579 C LYS A 45 -12.668 -4.841 -2.893 1.00 0.00 C ATOM 580 O LYS A 45 -13.126 -5.568 -2.013 1.00 0.00 O ATOM 581 CB LYS A 45 -13.295 -3.056 -4.621 1.00 0.00 C ATOM 582 CG LYS A 45 -13.934 -1.678 -4.804 1.00 0.00 C ATOM 583 CD LYS A 45 -15.307 -1.795 -5.471 1.00 0.00 C ATOM 584 CE LYS A 45 -16.071 -0.472 -5.387 1.00 0.00 C ATOM 585 NZ LYS A 45 -15.931 0.288 -6.649 1.00 0.00 N ATOM 0 H LYS A 45 -12.372 -1.580 -2.844 1.00 0.00 H new ATOM 0 HA LYS A 45 -14.304 -3.491 -2.825 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -12.281 -3.047 -5.021 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -13.855 -3.799 -5.189 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -14.037 -1.189 -3.835 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -13.283 -1.049 -5.411 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -15.185 -2.083 -6.515 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -15.884 -2.584 -4.988 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -17.125 -0.666 -5.187 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -15.693 0.121 -4.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -16.455 1.183 -6.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -14.926 0.489 -6.823 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -16.313 -0.273 -7.437 1.00 0.00 H new ATOM 594 N GLY A 46 -11.655 -5.168 -3.683 1.00 0.00 N ATOM 595 CA GLY A 46 -10.993 -6.454 -3.557 1.00 0.00 C ATOM 596 C GLY A 46 -9.515 -6.278 -3.202 1.00 0.00 C ATOM 597 O GLY A 46 -8.757 -7.246 -3.186 1.00 0.00 O ATOM 0 H GLY A 46 -11.277 -4.564 -4.413 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -11.487 -7.047 -2.788 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -11.083 -7.006 -4.492 1.00 0.00 H new ATOM 601 N PRO A 47 -9.141 -5.002 -2.918 1.00 0.00 N ATOM 602 CA PRO A 47 -7.767 -4.686 -2.564 1.00 0.00 C ATOM 603 C PRO A 47 -7.453 -5.134 -1.134 1.00 0.00 C ATOM 604 O PRO A 47 -8.299 -5.725 -0.466 1.00 0.00 O ATOM 605 CB PRO A 47 -7.646 -3.184 -2.755 1.00 0.00 C ATOM 606 CG PRO A 47 -9.069 -2.648 -2.760 1.00 0.00 C ATOM 607 CD PRO A 47 -10.011 -3.830 -2.926 1.00 0.00 C ATOM 0 HA PRO A 47 -7.041 -5.212 -3.184 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -7.062 -2.734 -1.952 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -7.137 -2.949 -3.690 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -9.281 -2.118 -1.831 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -9.205 -1.934 -3.572 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -10.740 -3.872 -2.116 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -10.573 -3.761 -3.857 1.00 0.00 H new ATOM 612 N ALA A 48 -6.235 -4.834 -0.709 1.00 0.00 N ATOM 613 CA ALA A 48 -5.799 -5.198 0.629 1.00 0.00 C ATOM 614 C ALA A 48 -4.415 -5.847 0.551 1.00 0.00 C ATOM 615 O ALA A 48 -4.284 -6.987 0.107 1.00 0.00 O ATOM 616 CB ALA A 48 -6.838 -6.118 1.272 1.00 0.00 C ATOM 0 H ALA A 48 -5.536 -4.343 -1.267 1.00 0.00 H new ATOM 0 HA ALA A 48 -5.713 -4.312 1.259 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -6.511 -6.391 2.275 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -7.796 -5.601 1.331 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -6.949 -7.019 0.669 1.00 0.00 H new ATOM 622 N THR A 49 -3.417 -5.093 0.987 1.00 0.00 N ATOM 623 CA THR A 49 -2.049 -5.580 0.972 1.00 0.00 C ATOM 624 C THR A 49 -1.232 -4.910 2.079 1.00 0.00 C ATOM 625 O THR A 49 -1.794 -4.365 3.027 1.00 0.00 O ATOM 626 CB THR A 49 -1.479 -5.347 -0.429 1.00 0.00 C ATOM 627 OG1 THR A 49 -2.247 -6.208 -1.264 1.00 0.00 O ATOM 628 CG2 THR A 49 -0.048 -5.867 -0.573 1.00 0.00 C ATOM 0 H THR A 49 -3.529 -4.148 1.353 1.00 0.00 H new ATOM 0 HA THR A 49 -2.008 -6.649 1.182 1.00 0.00 H new ATOM 0 HB THR A 49 -1.502 -4.281 -0.657 1.00 0.00 H new ATOM 0 HG1 THR A 49 -2.783 -6.811 -0.707 1.00 0.00 H new ATOM 0 HG21 THR A 49 0.308 -5.677 -1.585 1.00 0.00 H new ATOM 0 HG22 THR A 49 0.598 -5.356 0.141 1.00 0.00 H new ATOM 0 HG23 THR A 49 -0.029 -6.939 -0.377 1.00 0.00 H new