USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 318 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 13 TYR OH : rot -122:sc= 0.12 USER MOD Set 1.2: A 25 ASN : amide:sc= -0.801 K(o=-0.68,f=0.36) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -58:sc= 0.0122 USER MOD Single : A 3 SER OG : rot 21:sc= 0.705 USER MOD Single : A 5 SER OG : rot 45:sc= 0.622 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0322 K(o=-0.032,f=-1.5!) USER MOD Single : A 20 LYS NZ :NH3+ -147:sc= -0.379 (180deg=-1.61!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.179 K(o=-0.18,f=-1.5!) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.95) USER MOD Single : A 32 GLN : amide:sc= -0.501 X(o=-0.5,f=-0.89) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 35:sc= 0.563 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -33.808 -11.268 -19.566 1.00 0.00 N ATOM 2 CA GLY A 1 -32.996 -11.780 -18.478 1.00 0.00 C ATOM 3 C GLY A 1 -32.087 -10.722 -17.886 1.00 0.00 C ATOM 4 O GLY A 1 -30.886 -10.943 -17.729 1.00 0.00 O ATOM 0 H1 GLY A 1 -34.412 -12.029 -19.937 1.00 0.00 H new ATOM 0 H2 GLY A 1 -34.405 -10.491 -19.218 1.00 0.00 H new ATOM 0 H3 GLY A 1 -33.190 -10.916 -20.325 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -33.647 -12.174 -17.697 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -32.392 -12.612 -18.840 1.00 0.00 H new ATOM 8 N SER A 2 -32.659 -9.569 -17.557 1.00 0.00 N ATOM 9 CA SER A 2 -31.891 -8.470 -16.983 1.00 0.00 C ATOM 10 C SER A 2 -32.520 -7.990 -15.679 1.00 0.00 C ATOM 11 O SER A 2 -32.603 -6.789 -15.422 1.00 0.00 O ATOM 12 CB SER A 2 -31.800 -7.310 -17.977 1.00 0.00 C ATOM 13 OG SER A 2 -30.704 -6.464 -17.674 1.00 0.00 O ATOM 0 H SER A 2 -33.652 -9.371 -17.678 1.00 0.00 H new ATOM 0 HA SER A 2 -30.886 -8.835 -16.768 1.00 0.00 H new ATOM 0 HB2 SER A 2 -31.693 -7.701 -18.989 1.00 0.00 H new ATOM 0 HB3 SER A 2 -32.725 -6.734 -17.954 1.00 0.00 H new ATOM 0 HG SER A 2 -30.795 -6.126 -16.759 1.00 0.00 H new ATOM 19 N SER A 3 -32.962 -8.937 -14.858 1.00 0.00 N ATOM 20 CA SER A 3 -33.587 -8.612 -13.582 1.00 0.00 C ATOM 21 C SER A 3 -33.355 -9.725 -12.564 1.00 0.00 C ATOM 22 O SER A 3 -33.808 -10.854 -12.748 1.00 0.00 O ATOM 23 CB SER A 3 -35.088 -8.382 -13.769 1.00 0.00 C ATOM 24 OG SER A 3 -35.745 -9.579 -14.148 1.00 0.00 O ATOM 0 H SER A 3 -32.899 -9.936 -15.054 1.00 0.00 H new ATOM 0 HA SER A 3 -33.130 -7.697 -13.205 1.00 0.00 H new ATOM 0 HB2 SER A 3 -35.519 -8.005 -12.842 1.00 0.00 H new ATOM 0 HB3 SER A 3 -35.250 -7.618 -14.530 1.00 0.00 H new ATOM 0 HG SER A 3 -35.191 -10.349 -13.901 1.00 0.00 H new ATOM 30 N GLY A 4 -32.645 -9.397 -11.489 1.00 0.00 N ATOM 31 CA GLY A 4 -32.365 -10.378 -10.457 1.00 0.00 C ATOM 32 C GLY A 4 -31.173 -9.996 -9.602 1.00 0.00 C ATOM 33 O GLY A 4 -30.033 -10.322 -9.933 1.00 0.00 O ATOM 0 H GLY A 4 -32.259 -8.469 -11.314 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -33.243 -10.492 -9.821 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -32.180 -11.347 -10.921 1.00 0.00 H new ATOM 37 N SER A 5 -31.436 -9.301 -8.500 1.00 0.00 N ATOM 38 CA SER A 5 -30.375 -8.869 -7.597 1.00 0.00 C ATOM 39 C SER A 5 -30.639 -9.357 -6.176 1.00 0.00 C ATOM 40 O SER A 5 -31.515 -8.841 -5.483 1.00 0.00 O ATOM 41 CB SER A 5 -30.256 -7.344 -7.611 1.00 0.00 C ATOM 42 OG SER A 5 -31.486 -6.733 -7.260 1.00 0.00 O ATOM 0 H SER A 5 -32.374 -9.025 -8.211 1.00 0.00 H new ATOM 0 HA SER A 5 -29.437 -9.303 -7.943 1.00 0.00 H new ATOM 0 HB2 SER A 5 -29.479 -7.030 -6.914 1.00 0.00 H new ATOM 0 HB3 SER A 5 -29.950 -7.009 -8.602 1.00 0.00 H new ATOM 0 HG SER A 5 -31.865 -7.186 -6.478 1.00 0.00 H new ATOM 48 N SER A 6 -29.873 -10.357 -5.750 1.00 0.00 N ATOM 49 CA SER A 6 -30.025 -10.919 -4.413 1.00 0.00 C ATOM 50 C SER A 6 -28.718 -11.545 -3.935 1.00 0.00 C ATOM 51 O SER A 6 -28.053 -12.265 -4.679 1.00 0.00 O ATOM 52 CB SER A 6 -31.140 -11.967 -4.401 1.00 0.00 C ATOM 53 OG SER A 6 -30.831 -13.050 -5.261 1.00 0.00 O ATOM 0 H SER A 6 -29.142 -10.794 -6.311 1.00 0.00 H new ATOM 0 HA SER A 6 -30.290 -10.109 -3.733 1.00 0.00 H new ATOM 0 HB2 SER A 6 -31.286 -12.335 -3.386 1.00 0.00 H new ATOM 0 HB3 SER A 6 -32.078 -11.508 -4.712 1.00 0.00 H new ATOM 0 HG SER A 6 -31.558 -13.707 -5.234 1.00 0.00 H new ATOM 59 N GLY A 7 -28.356 -11.265 -2.687 1.00 0.00 N ATOM 60 CA GLY A 7 -27.131 -11.807 -2.130 1.00 0.00 C ATOM 61 C GLY A 7 -25.970 -10.837 -2.229 1.00 0.00 C ATOM 62 O GLY A 7 -24.858 -11.223 -2.589 1.00 0.00 O ATOM 0 H GLY A 7 -28.890 -10.672 -2.051 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -27.295 -12.067 -1.084 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -26.875 -12.729 -2.652 1.00 0.00 H new ATOM 66 N THR A 8 -26.228 -9.573 -1.909 1.00 0.00 N ATOM 67 CA THR A 8 -25.197 -8.545 -1.966 1.00 0.00 C ATOM 68 C THR A 8 -24.094 -8.815 -0.950 1.00 0.00 C ATOM 69 O THR A 8 -24.356 -9.292 0.153 1.00 0.00 O ATOM 70 CB THR A 8 -25.786 -7.145 -1.708 1.00 0.00 C ATOM 71 OG1 THR A 8 -26.411 -7.106 -0.421 1.00 0.00 O ATOM 72 CG2 THR A 8 -26.799 -6.777 -2.781 1.00 0.00 C ATOM 0 H THR A 8 -27.143 -9.237 -1.608 1.00 0.00 H new ATOM 0 HA THR A 8 -24.776 -8.575 -2.971 1.00 0.00 H new ATOM 0 HB THR A 8 -24.971 -6.422 -1.738 1.00 0.00 H new ATOM 0 HG1 THR A 8 -26.781 -6.212 -0.264 1.00 0.00 H new ATOM 0 HG21 THR A 8 -27.201 -5.784 -2.577 1.00 0.00 H new ATOM 0 HG22 THR A 8 -26.312 -6.778 -3.756 1.00 0.00 H new ATOM 0 HG23 THR A 8 -27.611 -7.504 -2.780 1.00 0.00 H new ATOM 80 N GLY A 9 -22.858 -8.506 -1.329 1.00 0.00 N ATOM 81 CA GLY A 9 -21.733 -8.722 -0.438 1.00 0.00 C ATOM 82 C GLY A 9 -20.583 -7.774 -0.715 1.00 0.00 C ATOM 83 O GLY A 9 -20.014 -7.782 -1.806 1.00 0.00 O ATOM 0 H GLY A 9 -22.616 -8.110 -2.237 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -22.062 -8.598 0.594 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -21.385 -9.750 -0.540 1.00 0.00 H new ATOM 87 N GLU A 10 -20.241 -6.955 0.275 1.00 0.00 N ATOM 88 CA GLU A 10 -19.153 -5.996 0.130 1.00 0.00 C ATOM 89 C GLU A 10 -17.875 -6.688 -0.337 1.00 0.00 C ATOM 90 O GLU A 10 -17.504 -7.743 0.178 1.00 0.00 O ATOM 91 CB GLU A 10 -18.900 -5.274 1.455 1.00 0.00 C ATOM 92 CG GLU A 10 -20.002 -4.300 1.838 1.00 0.00 C ATOM 93 CD GLU A 10 -20.030 -4.006 3.325 1.00 0.00 C ATOM 94 OE1 GLU A 10 -19.253 -3.135 3.771 1.00 0.00 O ATOM 95 OE2 GLU A 10 -20.827 -4.646 4.042 1.00 0.00 O ATOM 0 H GLU A 10 -20.701 -6.937 1.185 1.00 0.00 H new ATOM 0 HA GLU A 10 -19.446 -5.265 -0.624 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -18.790 -6.014 2.247 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -17.956 -4.734 1.390 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -19.865 -3.368 1.290 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -20.965 -4.709 1.534 1.00 0.00 H new ATOM 102 N LYS A 11 -17.207 -6.087 -1.315 1.00 0.00 N ATOM 103 CA LYS A 11 -15.971 -6.643 -1.852 1.00 0.00 C ATOM 104 C LYS A 11 -14.808 -6.413 -0.891 1.00 0.00 C ATOM 105 O LYS A 11 -14.616 -5.306 -0.388 1.00 0.00 O ATOM 106 CB LYS A 11 -15.654 -6.016 -3.212 1.00 0.00 C ATOM 107 CG LYS A 11 -15.298 -4.542 -3.134 1.00 0.00 C ATOM 108 CD LYS A 11 -14.890 -3.994 -4.491 1.00 0.00 C ATOM 109 CE LYS A 11 -16.088 -3.452 -5.256 1.00 0.00 C ATOM 110 NZ LYS A 11 -15.680 -2.481 -6.309 1.00 0.00 N ATOM 0 H LYS A 11 -17.501 -5.214 -1.752 1.00 0.00 H new ATOM 0 HA LYS A 11 -16.109 -7.717 -1.977 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -14.825 -6.558 -3.668 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -16.515 -6.139 -3.869 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -16.152 -3.980 -2.756 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -14.483 -4.401 -2.424 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -14.153 -3.202 -4.358 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -14.411 -4.781 -5.073 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -16.630 -4.279 -5.715 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -16.774 -2.967 -4.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -16.524 -2.135 -6.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -15.185 -1.679 -5.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -15.046 -2.950 -6.987 1.00 0.00 H new ATOM 124 N ARG A 12 -14.035 -7.465 -0.643 1.00 0.00 N ATOM 125 CA ARG A 12 -12.892 -7.377 0.257 1.00 0.00 C ATOM 126 C ARG A 12 -11.688 -6.762 -0.451 1.00 0.00 C ATOM 127 O ARG A 12 -11.121 -7.360 -1.365 1.00 0.00 O ATOM 128 CB ARG A 12 -12.528 -8.764 0.792 1.00 0.00 C ATOM 129 CG ARG A 12 -13.297 -9.155 2.043 1.00 0.00 C ATOM 130 CD ARG A 12 -12.737 -10.424 2.667 1.00 0.00 C ATOM 131 NE ARG A 12 -13.174 -11.623 1.957 1.00 0.00 N ATOM 132 CZ ARG A 12 -13.139 -12.842 2.482 1.00 0.00 C ATOM 133 NH1 ARG A 12 -12.689 -13.023 3.716 1.00 0.00 N ATOM 134 NH2 ARG A 12 -13.554 -13.884 1.773 1.00 0.00 N ATOM 0 H ARG A 12 -14.180 -8.388 -1.053 1.00 0.00 H new ATOM 0 HA ARG A 12 -13.169 -6.734 1.092 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -12.715 -9.505 0.014 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -11.460 -8.792 1.009 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -13.253 -8.342 2.768 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -14.348 -9.304 1.794 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -11.648 -10.379 2.665 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -13.052 -10.485 3.709 1.00 0.00 H new ATOM 0 HE ARG A 12 -13.526 -11.518 1.005 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -12.369 -12.225 4.264 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -12.663 -13.960 4.117 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -13.901 -13.749 0.823 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -13.526 -14.820 2.178 1.00 0.00 H new ATOM 148 N TYR A 13 -11.305 -5.564 -0.023 1.00 0.00 N ATOM 149 CA TYR A 13 -10.172 -4.867 -0.618 1.00 0.00 C ATOM 150 C TYR A 13 -8.854 -5.509 -0.196 1.00 0.00 C ATOM 151 O TYR A 13 -8.374 -5.297 0.918 1.00 0.00 O ATOM 152 CB TYR A 13 -10.185 -3.391 -0.214 1.00 0.00 C ATOM 153 CG TYR A 13 -11.568 -2.779 -0.204 1.00 0.00 C ATOM 154 CD1 TYR A 13 -12.406 -2.887 -1.307 1.00 0.00 C ATOM 155 CD2 TYR A 13 -12.036 -2.093 0.910 1.00 0.00 C ATOM 156 CE1 TYR A 13 -13.669 -2.329 -1.301 1.00 0.00 C ATOM 157 CE2 TYR A 13 -13.299 -1.532 0.925 1.00 0.00 C ATOM 158 CZ TYR A 13 -14.111 -1.652 -0.183 1.00 0.00 C ATOM 159 OH TYR A 13 -15.369 -1.096 -0.174 1.00 0.00 O ATOM 0 H TYR A 13 -11.763 -5.056 0.734 1.00 0.00 H new ATOM 0 HA TYR A 13 -10.261 -4.942 -1.702 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -9.745 -3.290 0.778 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -9.553 -2.829 -0.902 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -12.064 -3.416 -2.184 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -11.402 -1.997 1.779 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -14.308 -2.422 -2.167 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -13.648 -1.003 1.799 1.00 0.00 H new ATOM 0 HH TYR A 13 -15.299 -0.132 -0.012 1.00 0.00 H new ATOM 169 N LYS A 14 -8.272 -6.296 -1.094 1.00 0.00 N ATOM 170 CA LYS A 14 -7.009 -6.970 -0.819 1.00 0.00 C ATOM 171 C LYS A 14 -5.828 -6.112 -1.261 1.00 0.00 C ATOM 172 O LYS A 14 -5.874 -5.467 -2.309 1.00 0.00 O ATOM 173 CB LYS A 14 -6.964 -8.324 -1.530 1.00 0.00 C ATOM 174 CG LYS A 14 -5.832 -9.221 -1.059 1.00 0.00 C ATOM 175 CD LYS A 14 -5.470 -10.260 -2.107 1.00 0.00 C ATOM 176 CE LYS A 14 -4.561 -9.678 -3.178 1.00 0.00 C ATOM 177 NZ LYS A 14 -4.383 -10.614 -4.322 1.00 0.00 N ATOM 0 H LYS A 14 -8.656 -6.483 -2.020 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.938 -7.130 0.257 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.912 -8.838 -1.375 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.863 -8.159 -2.603 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.956 -8.613 -0.830 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.123 -9.721 -0.135 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.975 -11.105 -1.628 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.379 -10.644 -2.569 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.980 -8.739 -3.539 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.589 -9.447 -2.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.757 -10.181 -5.031 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.960 -11.501 -3.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.308 -10.815 -4.753 1.00 0.00 H new ATOM 191 N CYS A 15 -4.769 -6.111 -0.457 1.00 0.00 N ATOM 192 CA CYS A 15 -3.575 -5.334 -0.766 1.00 0.00 C ATOM 193 C CYS A 15 -2.722 -6.041 -1.815 1.00 0.00 C ATOM 194 O CYS A 15 -2.058 -7.034 -1.524 1.00 0.00 O ATOM 195 CB CYS A 15 -2.752 -5.100 0.503 1.00 0.00 C ATOM 196 SG CYS A 15 -1.711 -3.606 0.448 1.00 0.00 S ATOM 0 H CYS A 15 -4.714 -6.640 0.413 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.892 -4.372 -1.169 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.429 -5.027 1.354 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.115 -5.968 0.676 1.00 0.00 H new ATOM 201 N ASN A 16 -2.747 -5.520 -3.038 1.00 0.00 N ATOM 202 CA ASN A 16 -1.976 -6.101 -4.132 1.00 0.00 C ATOM 203 C ASN A 16 -0.487 -6.120 -3.798 1.00 0.00 C ATOM 204 O ASN A 16 0.303 -6.771 -4.481 1.00 0.00 O ATOM 205 CB ASN A 16 -2.211 -5.315 -5.423 1.00 0.00 C ATOM 206 CG ASN A 16 -3.564 -5.611 -6.041 1.00 0.00 C ATOM 207 OD1 ASN A 16 -4.151 -6.666 -5.802 1.00 0.00 O ATOM 208 ND2 ASN A 16 -4.065 -4.677 -6.842 1.00 0.00 N ATOM 0 H ASN A 16 -3.292 -4.697 -3.296 1.00 0.00 H new ATOM 0 HA ASN A 16 -2.311 -7.128 -4.274 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -2.135 -4.248 -5.214 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.426 -5.556 -6.140 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.972 -4.820 -7.287 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.543 -3.817 -7.012 1.00 0.00 H new ATOM 215 N GLU A 17 -0.113 -5.402 -2.744 1.00 0.00 N ATOM 216 CA GLU A 17 1.280 -5.336 -2.321 1.00 0.00 C ATOM 217 C GLU A 17 1.666 -6.579 -1.525 1.00 0.00 C ATOM 218 O GLU A 17 2.453 -7.407 -1.986 1.00 0.00 O ATOM 219 CB GLU A 17 1.522 -4.082 -1.478 1.00 0.00 C ATOM 220 CG GLU A 17 1.689 -2.817 -2.304 1.00 0.00 C ATOM 221 CD GLU A 17 0.520 -2.572 -3.239 1.00 0.00 C ATOM 222 OE1 GLU A 17 -0.536 -2.109 -2.759 1.00 0.00 O ATOM 223 OE2 GLU A 17 0.661 -2.844 -4.449 1.00 0.00 O ATOM 0 H GLU A 17 -0.755 -4.858 -2.168 1.00 0.00 H new ATOM 0 HA GLU A 17 1.902 -5.290 -3.215 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.686 -3.950 -0.791 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.415 -4.230 -0.870 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.800 -1.963 -1.636 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.607 -2.887 -2.887 1.00 0.00 H new ATOM 230 N CYS A 18 1.108 -6.703 -0.325 1.00 0.00 N ATOM 231 CA CYS A 18 1.393 -7.844 0.537 1.00 0.00 C ATOM 232 C CYS A 18 0.349 -8.941 0.350 1.00 0.00 C ATOM 233 O CYS A 18 0.687 -10.115 0.204 1.00 0.00 O ATOM 234 CB CYS A 18 1.430 -7.405 2.002 1.00 0.00 C ATOM 235 SG CYS A 18 0.005 -6.391 2.511 1.00 0.00 S ATOM 0 H CYS A 18 0.456 -6.027 0.072 1.00 0.00 H new ATOM 0 HA CYS A 18 2.368 -8.244 0.259 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.476 -8.291 2.635 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.345 -6.840 2.178 1.00 0.00 H new ATOM 240 N GLY A 19 -0.922 -8.550 0.356 1.00 0.00 N ATOM 241 CA GLY A 19 -1.995 -9.511 0.186 1.00 0.00 C ATOM 242 C GLY A 19 -3.020 -9.439 1.300 1.00 0.00 C ATOM 243 O GLY A 19 -3.969 -10.223 1.334 1.00 0.00 O ATOM 0 H GLY A 19 -1.227 -7.584 0.476 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -2.489 -9.334 -0.770 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -1.575 -10.516 0.147 1.00 0.00 H new ATOM 247 N LYS A 20 -2.829 -8.497 2.218 1.00 0.00 N ATOM 248 CA LYS A 20 -3.744 -8.324 3.340 1.00 0.00 C ATOM 249 C LYS A 20 -5.124 -7.892 2.855 1.00 0.00 C ATOM 250 O LYS A 20 -5.374 -7.812 1.653 1.00 0.00 O ATOM 251 CB LYS A 20 -3.189 -7.289 4.322 1.00 0.00 C ATOM 252 CG LYS A 20 -2.227 -7.873 5.342 1.00 0.00 C ATOM 253 CD LYS A 20 -2.082 -6.968 6.554 1.00 0.00 C ATOM 254 CE LYS A 20 -3.180 -7.223 7.575 1.00 0.00 C ATOM 255 NZ LYS A 20 -4.389 -6.395 7.308 1.00 0.00 N ATOM 0 H LYS A 20 -2.048 -7.841 2.207 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.841 -9.283 3.849 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -2.679 -6.505 3.761 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.019 -6.817 4.847 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.583 -8.853 5.659 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.251 -8.022 4.879 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.109 -7.131 7.017 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -2.114 -5.926 6.237 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.452 -8.278 7.560 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.804 -7.005 8.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.845 -6.146 8.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -4.111 -5.526 6.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -5.056 -6.934 6.720 1.00 0.00 H new ATOM 269 N VAL A 21 -6.017 -7.613 3.800 1.00 0.00 N ATOM 270 CA VAL A 21 -7.371 -7.186 3.469 1.00 0.00 C ATOM 271 C VAL A 21 -7.906 -6.203 4.504 1.00 0.00 C ATOM 272 O VAL A 21 -7.569 -6.285 5.685 1.00 0.00 O ATOM 273 CB VAL A 21 -8.331 -8.387 3.373 1.00 0.00 C ATOM 274 CG1 VAL A 21 -8.277 -9.005 1.984 1.00 0.00 C ATOM 275 CG2 VAL A 21 -7.997 -9.421 4.438 1.00 0.00 C ATOM 0 H VAL A 21 -5.827 -7.675 4.800 1.00 0.00 H new ATOM 0 HA VAL A 21 -7.319 -6.694 2.498 1.00 0.00 H new ATOM 0 HB VAL A 21 -9.347 -8.033 3.547 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -8.962 -9.852 1.936 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -8.568 -8.260 1.243 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -7.263 -9.346 1.777 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -8.685 -10.263 4.356 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -6.975 -9.772 4.296 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -8.092 -8.970 5.426 1.00 0.00 H new ATOM 285 N PHE A 22 -8.743 -5.274 4.053 1.00 0.00 N ATOM 286 CA PHE A 22 -9.326 -4.275 4.941 1.00 0.00 C ATOM 287 C PHE A 22 -10.804 -4.065 4.628 1.00 0.00 C ATOM 288 O PHE A 22 -11.167 -3.696 3.511 1.00 0.00 O ATOM 289 CB PHE A 22 -8.573 -2.949 4.814 1.00 0.00 C ATOM 290 CG PHE A 22 -7.081 -3.095 4.908 1.00 0.00 C ATOM 291 CD1 PHE A 22 -6.366 -3.707 3.890 1.00 0.00 C ATOM 292 CD2 PHE A 22 -6.393 -2.620 6.012 1.00 0.00 C ATOM 293 CE1 PHE A 22 -4.993 -3.844 3.975 1.00 0.00 C ATOM 294 CE2 PHE A 22 -5.020 -2.753 6.102 1.00 0.00 C ATOM 295 CZ PHE A 22 -4.319 -3.365 5.081 1.00 0.00 C ATOM 0 H PHE A 22 -9.032 -5.192 3.078 1.00 0.00 H new ATOM 0 HA PHE A 22 -9.238 -4.639 5.965 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -8.825 -2.487 3.859 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.914 -2.271 5.596 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.887 -4.081 3.021 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.936 -2.140 6.813 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.448 -4.325 3.177 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.496 -2.379 6.969 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.246 -3.469 5.148 1.00 0.00 H new ATOM 305 N SER A 23 -11.653 -4.303 5.622 1.00 0.00 N ATOM 306 CA SER A 23 -13.093 -4.145 5.453 1.00 0.00 C ATOM 307 C SER A 23 -13.416 -2.827 4.756 1.00 0.00 C ATOM 308 O SER A 23 -14.310 -2.761 3.913 1.00 0.00 O ATOM 309 CB SER A 23 -13.797 -4.204 6.810 1.00 0.00 C ATOM 310 OG SER A 23 -14.126 -5.538 7.157 1.00 0.00 O ATOM 0 H SER A 23 -11.369 -4.606 6.554 1.00 0.00 H new ATOM 0 HA SER A 23 -13.453 -4.964 4.830 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.152 -3.774 7.577 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.703 -3.599 6.780 1.00 0.00 H new ATOM 0 HG SER A 23 -14.573 -5.548 8.029 1.00 0.00 H new ATOM 316 N ARG A 24 -12.682 -1.779 5.116 1.00 0.00 N ATOM 317 CA ARG A 24 -12.891 -0.462 4.527 1.00 0.00 C ATOM 318 C ARG A 24 -11.733 -0.088 3.607 1.00 0.00 C ATOM 319 O ARG A 24 -10.573 -0.366 3.908 1.00 0.00 O ATOM 320 CB ARG A 24 -13.044 0.592 5.625 1.00 0.00 C ATOM 321 CG ARG A 24 -14.482 0.802 6.072 1.00 0.00 C ATOM 322 CD ARG A 24 -14.567 1.775 7.237 1.00 0.00 C ATOM 323 NE ARG A 24 -14.631 3.163 6.787 1.00 0.00 N ATOM 324 CZ ARG A 24 -15.628 3.655 6.059 1.00 0.00 C ATOM 325 NH1 ARG A 24 -16.639 2.875 5.701 1.00 0.00 N ATOM 326 NH2 ARG A 24 -15.615 4.928 5.688 1.00 0.00 N ATOM 0 H ARG A 24 -11.938 -1.817 5.812 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.806 -0.497 3.936 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.444 0.297 6.486 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -12.642 1.539 5.266 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -15.072 1.180 5.237 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -14.917 -0.154 6.363 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -15.449 1.547 7.836 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -13.699 1.643 7.884 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.869 3.789 7.046 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -16.652 1.895 5.984 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -17.403 3.255 5.142 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -14.839 5.531 5.961 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -16.381 5.304 5.129 1.00 0.00 H new ATOM 340 N ASN A 25 -12.057 0.542 2.483 1.00 0.00 N ATOM 341 CA ASN A 25 -11.043 0.953 1.517 1.00 0.00 C ATOM 342 C ASN A 25 -10.209 2.108 2.063 1.00 0.00 C ATOM 343 O ASN A 25 -8.996 2.162 1.857 1.00 0.00 O ATOM 344 CB ASN A 25 -11.702 1.364 0.199 1.00 0.00 C ATOM 345 CG ASN A 25 -12.957 2.189 0.412 1.00 0.00 C ATOM 346 OD1 ASN A 25 -14.071 1.669 0.360 1.00 0.00 O ATOM 347 ND2 ASN A 25 -12.780 3.483 0.652 1.00 0.00 N ATOM 0 H ASN A 25 -13.013 0.779 2.218 1.00 0.00 H new ATOM 0 HA ASN A 25 -10.383 0.105 1.337 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -10.991 1.937 -0.396 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -11.951 0.471 -0.374 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -13.587 4.089 0.802 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -11.837 3.871 0.686 1.00 0.00 H new ATOM 354 N SER A 26 -10.866 3.029 2.760 1.00 0.00 N ATOM 355 CA SER A 26 -10.186 4.184 3.333 1.00 0.00 C ATOM 356 C SER A 26 -9.108 3.746 4.320 1.00 0.00 C ATOM 357 O SER A 26 -8.212 4.518 4.659 1.00 0.00 O ATOM 358 CB SER A 26 -11.192 5.100 4.033 1.00 0.00 C ATOM 359 OG SER A 26 -11.800 5.989 3.112 1.00 0.00 O ATOM 0 H SER A 26 -11.869 2.998 2.942 1.00 0.00 H new ATOM 0 HA SER A 26 -9.709 4.733 2.521 1.00 0.00 H new ATOM 0 HB2 SER A 26 -11.958 4.498 4.522 1.00 0.00 H new ATOM 0 HB3 SER A 26 -10.688 5.669 4.814 1.00 0.00 H new ATOM 0 HG SER A 26 -12.440 6.562 3.584 1.00 0.00 H new ATOM 365 N GLN A 27 -9.203 2.501 4.776 1.00 0.00 N ATOM 366 CA GLN A 27 -8.237 1.959 5.724 1.00 0.00 C ATOM 367 C GLN A 27 -7.107 1.238 4.998 1.00 0.00 C ATOM 368 O GLN A 27 -5.962 1.240 5.452 1.00 0.00 O ATOM 369 CB GLN A 27 -8.927 1.002 6.697 1.00 0.00 C ATOM 370 CG GLN A 27 -9.862 1.696 7.675 1.00 0.00 C ATOM 371 CD GLN A 27 -9.963 0.970 9.001 1.00 0.00 C ATOM 372 OE1 GLN A 27 -9.004 0.346 9.456 1.00 0.00 O ATOM 373 NE2 GLN A 27 -11.130 1.047 9.631 1.00 0.00 N ATOM 0 H GLN A 27 -9.939 1.849 4.504 1.00 0.00 H new ATOM 0 HA GLN A 27 -7.811 2.791 6.285 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.493 0.264 6.128 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -8.167 0.458 7.258 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -9.511 2.713 7.848 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.854 1.773 7.231 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -11.899 1.575 9.218 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -11.257 0.578 10.528 1.00 0.00 H new ATOM 382 N LEU A 28 -7.436 0.621 3.868 1.00 0.00 N ATOM 383 CA LEU A 28 -6.448 -0.106 3.078 1.00 0.00 C ATOM 384 C LEU A 28 -5.490 0.857 2.385 1.00 0.00 C ATOM 385 O LEU A 28 -4.276 0.650 2.386 1.00 0.00 O ATOM 386 CB LEU A 28 -7.144 -0.986 2.039 1.00 0.00 C ATOM 387 CG LEU A 28 -6.341 -1.297 0.776 1.00 0.00 C ATOM 388 CD1 LEU A 28 -5.270 -2.337 1.066 1.00 0.00 C ATOM 389 CD2 LEU A 28 -7.262 -1.774 -0.338 1.00 0.00 C ATOM 0 H LEU A 28 -8.379 0.610 3.479 1.00 0.00 H new ATOM 0 HA LEU A 28 -5.873 -0.739 3.754 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -7.415 -1.929 2.514 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -8.073 -0.499 1.744 1.00 0.00 H new ATOM 0 HG LEU A 28 -5.849 -0.381 0.447 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.709 -2.545 0.155 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.592 -1.958 1.831 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -5.740 -3.254 1.420 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -6.673 -1.991 -1.229 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.782 -2.677 -0.018 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -7.991 -0.996 -0.565 1.00 0.00 H new ATOM 401 N SER A 29 -6.043 1.912 1.795 1.00 0.00 N ATOM 402 CA SER A 29 -5.238 2.907 1.097 1.00 0.00 C ATOM 403 C SER A 29 -4.167 3.484 2.018 1.00 0.00 C ATOM 404 O SER A 29 -3.030 3.704 1.603 1.00 0.00 O ATOM 405 CB SER A 29 -6.128 4.032 0.563 1.00 0.00 C ATOM 406 OG SER A 29 -5.355 5.155 0.178 1.00 0.00 O ATOM 0 H SER A 29 -7.046 2.100 1.787 1.00 0.00 H new ATOM 0 HA SER A 29 -4.745 2.415 0.259 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.702 3.672 -0.291 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.846 4.326 1.328 1.00 0.00 H new ATOM 0 HG SER A 29 -5.947 5.859 -0.161 1.00 0.00 H new ATOM 412 N GLN A 30 -4.542 3.727 3.270 1.00 0.00 N ATOM 413 CA GLN A 30 -3.614 4.279 4.251 1.00 0.00 C ATOM 414 C GLN A 30 -2.491 3.293 4.553 1.00 0.00 C ATOM 415 O GLN A 30 -1.459 3.664 5.113 1.00 0.00 O ATOM 416 CB GLN A 30 -4.356 4.636 5.540 1.00 0.00 C ATOM 417 CG GLN A 30 -5.252 5.857 5.408 1.00 0.00 C ATOM 418 CD GLN A 30 -6.197 6.017 6.582 1.00 0.00 C ATOM 419 OE1 GLN A 30 -6.115 5.280 7.565 1.00 0.00 O ATOM 420 NE2 GLN A 30 -7.102 6.985 6.487 1.00 0.00 N ATOM 0 H GLN A 30 -5.480 3.551 3.629 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.175 5.183 3.830 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -4.961 3.784 5.849 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -3.628 4.814 6.331 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.633 6.750 5.321 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.831 5.780 4.488 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -7.135 7.573 5.654 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.764 7.140 7.247 1.00 0.00 H new ATOM 429 N HIS A 31 -2.698 2.034 4.180 1.00 0.00 N ATOM 430 CA HIS A 31 -1.702 0.994 4.411 1.00 0.00 C ATOM 431 C HIS A 31 -0.793 0.833 3.196 1.00 0.00 C ATOM 432 O HIS A 31 0.431 0.840 3.322 1.00 0.00 O ATOM 433 CB HIS A 31 -2.387 -0.336 4.729 1.00 0.00 C ATOM 434 CG HIS A 31 -1.520 -1.531 4.479 1.00 0.00 C ATOM 435 ND1 HIS A 31 -0.420 -1.837 5.251 1.00 0.00 N ATOM 436 CD2 HIS A 31 -1.598 -2.499 3.536 1.00 0.00 C ATOM 437 CE1 HIS A 31 0.143 -2.941 4.793 1.00 0.00 C ATOM 438 NE2 HIS A 31 -0.553 -3.363 3.753 1.00 0.00 N ATOM 0 H HIS A 31 -3.547 1.709 3.716 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.091 1.293 5.263 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.697 -0.335 5.774 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.292 -0.422 4.128 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.092 -1.296 6.051 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.343 -2.577 2.758 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.023 -3.417 5.200 1.00 0.00 H new ATOM 446 N GLN A 32 -1.400 0.688 2.023 1.00 0.00 N ATOM 447 CA GLN A 32 -0.644 0.523 0.787 1.00 0.00 C ATOM 448 C GLN A 32 0.540 1.483 0.742 1.00 0.00 C ATOM 449 O GLN A 32 1.638 1.112 0.325 1.00 0.00 O ATOM 450 CB GLN A 32 -1.550 0.755 -0.424 1.00 0.00 C ATOM 451 CG GLN A 32 -2.460 -0.421 -0.737 1.00 0.00 C ATOM 452 CD GLN A 32 -3.368 -0.158 -1.922 1.00 0.00 C ATOM 453 OE1 GLN A 32 -3.258 0.873 -2.586 1.00 0.00 O ATOM 454 NE2 GLN A 32 -4.273 -1.091 -2.194 1.00 0.00 N ATOM 0 H GLN A 32 -2.413 0.681 1.902 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.263 -0.498 0.757 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.162 1.639 -0.246 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.930 0.966 -1.296 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.851 -1.302 -0.939 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -3.068 -0.648 0.139 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -4.329 -1.930 -1.617 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -4.912 -0.968 -2.980 1.00 0.00 H new ATOM 463 N LYS A 33 0.311 2.718 1.174 1.00 0.00 N ATOM 464 CA LYS A 33 1.359 3.732 1.184 1.00 0.00 C ATOM 465 C LYS A 33 2.600 3.225 1.913 1.00 0.00 C ATOM 466 O LYS A 33 3.728 3.495 1.499 1.00 0.00 O ATOM 467 CB LYS A 33 0.852 5.013 1.851 1.00 0.00 C ATOM 468 CG LYS A 33 0.615 4.869 3.344 1.00 0.00 C ATOM 469 CD LYS A 33 -0.117 6.074 3.911 1.00 0.00 C ATOM 470 CE LYS A 33 0.800 7.283 4.018 1.00 0.00 C ATOM 471 NZ LYS A 33 0.113 8.448 4.642 1.00 0.00 N ATOM 0 H LYS A 33 -0.592 3.041 1.522 1.00 0.00 H new ATOM 0 HA LYS A 33 1.629 3.949 0.151 1.00 0.00 H new ATOM 0 HB2 LYS A 33 1.575 5.811 1.682 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.078 5.318 1.372 1.00 0.00 H new ATOM 0 HG2 LYS A 33 0.035 3.966 3.536 1.00 0.00 H new ATOM 0 HG3 LYS A 33 1.570 4.749 3.855 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -0.968 6.317 3.275 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.515 5.829 4.896 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.679 7.021 4.608 1.00 0.00 H new ATOM 0 HE3 LYS A 33 1.154 7.559 3.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 0.772 9.251 4.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -0.711 8.715 4.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -0.202 8.193 5.600 1.00 0.00 H new ATOM 485 N ILE A 34 2.384 2.488 2.997 1.00 0.00 N ATOM 486 CA ILE A 34 3.485 1.942 3.781 1.00 0.00 C ATOM 487 C ILE A 34 4.453 1.161 2.898 1.00 0.00 C ATOM 488 O ILE A 34 5.638 1.042 3.212 1.00 0.00 O ATOM 489 CB ILE A 34 2.973 1.020 4.904 1.00 0.00 C ATOM 490 CG1 ILE A 34 2.627 -0.360 4.342 1.00 0.00 C ATOM 491 CG2 ILE A 34 1.763 1.639 5.587 1.00 0.00 C ATOM 492 CD1 ILE A 34 3.779 -1.339 4.393 1.00 0.00 C ATOM 0 H ILE A 34 1.457 2.255 3.352 1.00 0.00 H new ATOM 0 HA ILE A 34 4.006 2.789 4.227 1.00 0.00 H new ATOM 0 HB ILE A 34 3.763 0.902 5.646 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.786 -0.771 4.901 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.299 -0.251 3.308 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.413 0.976 6.378 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.041 2.601 6.017 1.00 0.00 H new ATOM 0 HG23 ILE A 34 0.967 1.784 4.856 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.462 -2.296 3.978 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.613 -0.950 3.810 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.093 -1.478 5.428 1.00 0.00 H new ATOM 504 N HIS A 35 3.940 0.631 1.792 1.00 0.00 N ATOM 505 CA HIS A 35 4.760 -0.137 0.862 1.00 0.00 C ATOM 506 C HIS A 35 5.666 0.783 0.049 1.00 0.00 C ATOM 507 O HIS A 35 6.791 0.419 -0.296 1.00 0.00 O ATOM 508 CB HIS A 35 3.873 -0.958 -0.075 1.00 0.00 C ATOM 509 CG HIS A 35 3.212 -2.123 0.594 1.00 0.00 C ATOM 510 ND1 HIS A 35 3.914 -3.110 1.253 1.00 0.00 N ATOM 511 CD2 HIS A 35 1.904 -2.455 0.705 1.00 0.00 C ATOM 512 CE1 HIS A 35 3.067 -4.000 1.739 1.00 0.00 C ATOM 513 NE2 HIS A 35 1.841 -3.626 1.420 1.00 0.00 N ATOM 0 H HIS A 35 2.961 0.719 1.518 1.00 0.00 H new ATOM 0 HA HIS A 35 5.387 -0.814 1.442 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.106 -0.309 -0.497 1.00 0.00 H new ATOM 0 HB3 HIS A 35 4.476 -1.322 -0.907 1.00 0.00 H new ATOM 0 HD1 HIS A 35 4.929 -3.147 1.350 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.067 -1.902 0.306 1.00 0.00 H new ATOM 0 HE1 HIS A 35 3.332 -4.883 2.301 1.00 0.00 H new ATOM 521 N THR A 36 5.168 1.977 -0.256 1.00 0.00 N ATOM 522 CA THR A 36 5.931 2.948 -1.031 1.00 0.00 C ATOM 523 C THR A 36 7.420 2.851 -0.720 1.00 0.00 C ATOM 524 O THR A 36 7.811 2.573 0.413 1.00 0.00 O ATOM 525 CB THR A 36 5.453 4.386 -0.755 1.00 0.00 C ATOM 526 OG1 THR A 36 6.050 5.289 -1.692 1.00 0.00 O ATOM 527 CG2 THR A 36 5.807 4.811 0.662 1.00 0.00 C ATOM 0 H THR A 36 4.240 2.295 0.022 1.00 0.00 H new ATOM 0 HA THR A 36 5.766 2.714 -2.083 1.00 0.00 H new ATOM 0 HB THR A 36 4.369 4.413 -0.866 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.740 6.201 -1.511 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.460 5.830 0.834 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.327 4.139 1.374 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.888 4.769 0.795 1.00 0.00 H new ATOM 535 N GLY A 37 8.248 3.083 -1.735 1.00 0.00 N ATOM 536 CA GLY A 37 9.685 3.017 -1.549 1.00 0.00 C ATOM 537 C GLY A 37 10.360 2.110 -2.559 1.00 0.00 C ATOM 538 O GLY A 37 10.537 0.918 -2.311 1.00 0.00 O ATOM 0 H GLY A 37 7.949 3.315 -2.682 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.105 4.020 -1.628 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.902 2.659 -0.542 1.00 0.00 H new ATOM 542 N GLU A 38 10.735 2.675 -3.702 1.00 0.00 N ATOM 543 CA GLU A 38 11.392 1.908 -4.754 1.00 0.00 C ATOM 544 C GLU A 38 12.856 2.315 -4.892 1.00 0.00 C ATOM 545 O GLU A 38 13.368 2.468 -6.001 1.00 0.00 O ATOM 546 CB GLU A 38 10.668 2.105 -6.087 1.00 0.00 C ATOM 547 CG GLU A 38 9.472 1.186 -6.273 1.00 0.00 C ATOM 548 CD GLU A 38 9.863 -0.178 -6.807 1.00 0.00 C ATOM 549 OE1 GLU A 38 10.741 -0.824 -6.197 1.00 0.00 O ATOM 550 OE2 GLU A 38 9.292 -0.600 -7.834 1.00 0.00 O ATOM 0 H GLU A 38 10.595 3.661 -3.923 1.00 0.00 H new ATOM 0 HA GLU A 38 11.351 0.854 -4.479 1.00 0.00 H new ATOM 0 HB2 GLU A 38 10.335 3.140 -6.160 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.373 1.939 -6.902 1.00 0.00 H new ATOM 0 HG2 GLU A 38 8.959 1.065 -5.319 1.00 0.00 H new ATOM 0 HG3 GLU A 38 8.764 1.651 -6.959 1.00 0.00 H new ATOM 557 N LYS A 39 13.524 2.491 -3.757 1.00 0.00 N ATOM 558 CA LYS A 39 14.930 2.880 -3.749 1.00 0.00 C ATOM 559 C LYS A 39 15.677 2.243 -4.916 1.00 0.00 C ATOM 560 O LYS A 39 15.386 1.122 -5.334 1.00 0.00 O ATOM 561 CB LYS A 39 15.585 2.474 -2.427 1.00 0.00 C ATOM 562 CG LYS A 39 15.493 3.541 -1.350 1.00 0.00 C ATOM 563 CD LYS A 39 16.487 3.288 -0.229 1.00 0.00 C ATOM 564 CE LYS A 39 16.070 3.991 1.054 1.00 0.00 C ATOM 565 NZ LYS A 39 17.187 4.062 2.036 1.00 0.00 N ATOM 0 H LYS A 39 13.115 2.371 -2.831 1.00 0.00 H new ATOM 0 HA LYS A 39 14.982 3.964 -3.855 1.00 0.00 H new ATOM 0 HB2 LYS A 39 15.114 1.561 -2.063 1.00 0.00 H new ATOM 0 HB3 LYS A 39 16.634 2.241 -2.607 1.00 0.00 H new ATOM 0 HG2 LYS A 39 15.681 4.521 -1.790 1.00 0.00 H new ATOM 0 HG3 LYS A 39 14.482 3.563 -0.943 1.00 0.00 H new ATOM 0 HD2 LYS A 39 16.568 2.216 -0.048 1.00 0.00 H new ATOM 0 HD3 LYS A 39 17.475 3.636 -0.531 1.00 0.00 H new ATOM 0 HE2 LYS A 39 15.727 4.999 0.821 1.00 0.00 H new ATOM 0 HE3 LYS A 39 15.227 3.463 1.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 16.863 4.548 2.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 17.498 3.100 2.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 17.982 4.588 1.620 1.00 0.00 H new ATOM 579 N PRO A 40 16.666 2.972 -5.456 1.00 0.00 N ATOM 580 CA PRO A 40 17.477 2.496 -6.580 1.00 0.00 C ATOM 581 C PRO A 40 18.404 1.353 -6.184 1.00 0.00 C ATOM 582 O PRO A 40 19.059 1.405 -5.143 1.00 0.00 O ATOM 583 CB PRO A 40 18.290 3.731 -6.978 1.00 0.00 C ATOM 584 CG PRO A 40 18.362 4.553 -5.738 1.00 0.00 C ATOM 585 CD PRO A 40 17.068 4.316 -5.009 1.00 0.00 C ATOM 0 HA PRO A 40 16.862 2.095 -7.386 1.00 0.00 H new ATOM 0 HB2 PRO A 40 19.285 3.454 -7.328 1.00 0.00 H new ATOM 0 HB3 PRO A 40 17.808 4.278 -7.788 1.00 0.00 H new ATOM 0 HG2 PRO A 40 19.215 4.261 -5.125 1.00 0.00 H new ATOM 0 HG3 PRO A 40 18.488 5.609 -5.977 1.00 0.00 H new ATOM 0 HD2 PRO A 40 17.202 4.356 -3.928 1.00 0.00 H new ATOM 0 HD3 PRO A 40 16.319 5.065 -5.265 1.00 0.00 H new ATOM 593 N SER A 41 18.455 0.321 -7.020 1.00 0.00 N ATOM 594 CA SER A 41 19.300 -0.837 -6.755 1.00 0.00 C ATOM 595 C SER A 41 20.053 -1.260 -8.013 1.00 0.00 C ATOM 596 O SER A 41 19.474 -1.838 -8.931 1.00 0.00 O ATOM 597 CB SER A 41 18.456 -2.003 -6.235 1.00 0.00 C ATOM 598 OG SER A 41 17.415 -2.322 -7.142 1.00 0.00 O ATOM 0 H SER A 41 17.921 0.263 -7.887 1.00 0.00 H new ATOM 0 HA SER A 41 20.028 -0.557 -5.994 1.00 0.00 H new ATOM 0 HB2 SER A 41 19.091 -2.876 -6.083 1.00 0.00 H new ATOM 0 HB3 SER A 41 18.031 -1.745 -5.265 1.00 0.00 H new ATOM 0 HG SER A 41 17.729 -2.189 -8.061 1.00 0.00 H new ATOM 604 N GLY A 42 21.349 -0.968 -8.046 1.00 0.00 N ATOM 605 CA GLY A 42 22.161 -1.324 -9.194 1.00 0.00 C ATOM 606 C GLY A 42 23.601 -0.872 -9.050 1.00 0.00 C ATOM 607 O GLY A 42 24.432 -1.556 -8.452 1.00 0.00 O ATOM 0 H GLY A 42 21.851 -0.491 -7.297 1.00 0.00 H new ATOM 0 HA2 GLY A 42 22.135 -2.405 -9.332 1.00 0.00 H new ATOM 0 HA3 GLY A 42 21.732 -0.878 -10.091 1.00 0.00 H new ATOM 611 N PRO A 43 23.914 0.307 -9.608 1.00 0.00 N ATOM 612 CA PRO A 43 25.264 0.875 -9.553 1.00 0.00 C ATOM 613 C PRO A 43 25.645 1.328 -8.147 1.00 0.00 C ATOM 614 O PRO A 43 24.792 1.431 -7.266 1.00 0.00 O ATOM 615 CB PRO A 43 25.182 2.076 -10.498 1.00 0.00 C ATOM 616 CG PRO A 43 23.742 2.457 -10.503 1.00 0.00 C ATOM 617 CD PRO A 43 22.974 1.175 -10.336 1.00 0.00 C ATOM 0 HA PRO A 43 26.025 0.146 -9.833 1.00 0.00 H new ATOM 0 HB2 PRO A 43 25.808 2.898 -10.149 1.00 0.00 H new ATOM 0 HB3 PRO A 43 25.526 1.816 -11.499 1.00 0.00 H new ATOM 0 HG2 PRO A 43 23.520 3.153 -9.694 1.00 0.00 H new ATOM 0 HG3 PRO A 43 23.473 2.954 -11.435 1.00 0.00 H new ATOM 0 HD2 PRO A 43 22.052 1.329 -9.775 1.00 0.00 H new ATOM 0 HD3 PRO A 43 22.694 0.746 -11.298 1.00 0.00 H new ATOM 625 N SER A 44 26.931 1.599 -7.946 1.00 0.00 N ATOM 626 CA SER A 44 27.425 2.038 -6.646 1.00 0.00 C ATOM 627 C SER A 44 26.686 3.289 -6.179 1.00 0.00 C ATOM 628 O SER A 44 26.790 4.351 -6.792 1.00 0.00 O ATOM 629 CB SER A 44 28.928 2.316 -6.716 1.00 0.00 C ATOM 630 OG SER A 44 29.675 1.125 -6.543 1.00 0.00 O ATOM 0 H SER A 44 27.649 1.522 -8.666 1.00 0.00 H new ATOM 0 HA SER A 44 27.243 1.240 -5.926 1.00 0.00 H new ATOM 0 HB2 SER A 44 29.173 2.766 -7.678 1.00 0.00 H new ATOM 0 HB3 SER A 44 29.204 3.037 -5.947 1.00 0.00 H new ATOM 0 HG SER A 44 30.632 1.329 -6.594 1.00 0.00 H new ATOM 636 N SER A 45 25.939 3.154 -5.087 1.00 0.00 N ATOM 637 CA SER A 45 25.179 4.270 -4.538 1.00 0.00 C ATOM 638 C SER A 45 25.088 4.170 -3.018 1.00 0.00 C ATOM 639 O SER A 45 24.401 3.302 -2.482 1.00 0.00 O ATOM 640 CB SER A 45 23.775 4.305 -5.143 1.00 0.00 C ATOM 641 OG SER A 45 23.063 5.453 -4.714 1.00 0.00 O ATOM 0 H SER A 45 25.844 2.282 -4.566 1.00 0.00 H new ATOM 0 HA SER A 45 25.700 5.193 -4.793 1.00 0.00 H new ATOM 0 HB2 SER A 45 23.844 4.302 -6.231 1.00 0.00 H new ATOM 0 HB3 SER A 45 23.229 3.406 -4.856 1.00 0.00 H new ATOM 0 HG SER A 45 22.169 5.453 -5.116 1.00 0.00 H new ATOM 647 N GLY A 46 25.788 5.067 -2.329 1.00 0.00 N ATOM 648 CA GLY A 46 25.774 5.063 -0.878 1.00 0.00 C ATOM 649 C GLY A 46 26.880 4.211 -0.290 1.00 0.00 C ATOM 650 O GLY A 46 27.934 4.084 -0.912 1.00 0.00 O ATOM 0 H GLY A 46 26.364 5.796 -2.750 1.00 0.00 H new ATOM 0 HA2 GLY A 46 25.875 6.085 -0.514 1.00 0.00 H new ATOM 0 HA3 GLY A 46 24.810 4.694 -0.528 1.00 0.00 H new TER 654 GLY A 46 HETATM 655 ZN ZN A 201 0.006 -4.214 1.980 1.00 0.00 ZN