USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 316 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 Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 31:sc= 0.384 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0.0543 USER MOD Single : A 8 SER OG : rot 180:sc= 0.0567 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 161:sc= -0.0416 (180deg=-0.275) USER MOD Single : A 16 SER OG : rot -54:sc= 0.235 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.0543 K(o=-0.054,f=-0.71) USER MOD Single : A 25 HIS : no HD1:sc= -0.334 X(o=-0.33,f=-0.75) USER MOD Single : A 26 THR OG1 : rot 180:sc=5.14e-05 USER MOD Single : A 27 HIS : no HD1:sc= -0.0429 X(o=-0.043,f=0) USER MOD Single : A 29 ASN : amide:sc= -0.701 K(o=-0.7,f=-1.4!) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.0671 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 36:sc= 0.393 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.193 -23.495 11.065 1.00 0.00 N ATOM 2 CA GLY A 1 -0.954 -22.624 11.241 1.00 0.00 C ATOM 3 C GLY A 1 -1.831 -22.563 10.007 1.00 0.00 C ATOM 4 O GLY A 1 -1.511 -21.866 9.044 1.00 0.00 O ATOM 0 H1 GLY A 1 0.760 -23.502 11.937 1.00 0.00 H new ATOM 0 H2 GLY A 1 -0.133 -24.460 10.856 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.775 -23.148 10.276 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.546 -22.974 12.086 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.609 -21.620 11.488 1.00 0.00 H new ATOM 8 N SER A 2 -2.940 -23.296 10.033 1.00 0.00 N ATOM 9 CA SER A 2 -3.863 -23.326 8.905 1.00 0.00 C ATOM 10 C SER A 2 -5.276 -22.960 9.350 1.00 0.00 C ATOM 11 O SER A 2 -5.850 -23.606 10.226 1.00 0.00 O ATOM 12 CB SER A 2 -3.864 -24.712 8.257 1.00 0.00 C ATOM 13 OG SER A 2 -4.277 -25.706 9.178 1.00 0.00 O ATOM 0 H SER A 2 -3.221 -23.877 10.823 1.00 0.00 H new ATOM 0 HA SER A 2 -3.529 -22.590 8.173 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.530 -24.713 7.394 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.865 -24.945 7.889 1.00 0.00 H new ATOM 0 HG SER A 2 -4.909 -25.317 9.818 1.00 0.00 H new ATOM 19 N SER A 3 -5.830 -21.917 8.739 1.00 0.00 N ATOM 20 CA SER A 3 -7.174 -21.461 9.073 1.00 0.00 C ATOM 21 C SER A 3 -7.664 -20.428 8.063 1.00 0.00 C ATOM 22 O SER A 3 -6.969 -19.458 7.763 1.00 0.00 O ATOM 23 CB SER A 3 -7.198 -20.865 10.482 1.00 0.00 C ATOM 24 OG SER A 3 -8.519 -20.535 10.874 1.00 0.00 O ATOM 0 H SER A 3 -5.369 -21.372 8.010 1.00 0.00 H new ATOM 0 HA SER A 3 -7.842 -22.322 9.039 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.773 -21.578 11.189 1.00 0.00 H new ATOM 0 HB3 SER A 3 -6.572 -19.973 10.514 1.00 0.00 H new ATOM 0 HG SER A 3 -8.507 -20.158 11.778 1.00 0.00 H new ATOM 30 N GLY A 4 -8.868 -20.644 7.541 1.00 0.00 N ATOM 31 CA GLY A 4 -9.431 -19.724 6.570 1.00 0.00 C ATOM 32 C GLY A 4 -10.326 -18.681 7.211 1.00 0.00 C ATOM 33 O GLY A 4 -10.753 -18.838 8.354 1.00 0.00 O ATOM 0 H GLY A 4 -9.463 -21.439 7.773 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -8.623 -19.226 6.035 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.003 -20.285 5.831 1.00 0.00 H new ATOM 37 N SER A 5 -10.609 -17.613 6.473 1.00 0.00 N ATOM 38 CA SER A 5 -11.454 -16.537 6.978 1.00 0.00 C ATOM 39 C SER A 5 -10.836 -15.897 8.217 1.00 0.00 C ATOM 40 O SER A 5 -11.499 -15.733 9.241 1.00 0.00 O ATOM 41 CB SER A 5 -12.850 -17.069 7.307 1.00 0.00 C ATOM 42 OG SER A 5 -13.375 -17.825 6.230 1.00 0.00 O ATOM 0 H SER A 5 -10.266 -17.469 5.523 1.00 0.00 H new ATOM 0 HA SER A 5 -11.536 -15.777 6.201 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.805 -17.689 8.202 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.517 -16.236 7.530 1.00 0.00 H new ATOM 0 HG SER A 5 -14.267 -18.155 6.466 1.00 0.00 H new ATOM 48 N SER A 6 -9.561 -15.536 8.115 1.00 0.00 N ATOM 49 CA SER A 6 -8.850 -14.917 9.228 1.00 0.00 C ATOM 50 C SER A 6 -8.824 -13.399 9.078 1.00 0.00 C ATOM 51 O SER A 6 -8.094 -12.706 9.786 1.00 0.00 O ATOM 52 CB SER A 6 -7.421 -15.457 9.312 1.00 0.00 C ATOM 53 OG SER A 6 -6.933 -15.809 8.029 1.00 0.00 O ATOM 0 H SER A 6 -8.999 -15.661 7.273 1.00 0.00 H new ATOM 0 HA SER A 6 -9.379 -15.165 10.148 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.770 -14.705 9.758 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.396 -16.329 9.966 1.00 0.00 H new ATOM 0 HG SER A 6 -6.018 -16.150 8.109 1.00 0.00 H new ATOM 59 N GLY A 7 -9.628 -12.888 8.150 1.00 0.00 N ATOM 60 CA GLY A 7 -9.682 -11.455 7.923 1.00 0.00 C ATOM 61 C GLY A 7 -11.042 -10.869 8.245 1.00 0.00 C ATOM 62 O GLY A 7 -12.072 -11.494 7.990 1.00 0.00 O ATOM 0 H GLY A 7 -10.242 -13.440 7.552 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -8.924 -10.964 8.534 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.437 -11.245 6.882 1.00 0.00 H new ATOM 66 N SER A 8 -11.048 -9.665 8.808 1.00 0.00 N ATOM 67 CA SER A 8 -12.292 -8.996 9.171 1.00 0.00 C ATOM 68 C SER A 8 -12.884 -8.262 7.971 1.00 0.00 C ATOM 69 O SER A 8 -13.885 -7.558 8.092 1.00 0.00 O ATOM 70 CB SER A 8 -12.051 -8.011 10.317 1.00 0.00 C ATOM 71 OG SER A 8 -10.789 -7.379 10.189 1.00 0.00 O ATOM 0 H SER A 8 -10.205 -9.133 9.023 1.00 0.00 H new ATOM 0 HA SER A 8 -13.002 -9.756 9.498 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.839 -7.258 10.325 1.00 0.00 H new ATOM 0 HB3 SER A 8 -12.103 -8.537 11.270 1.00 0.00 H new ATOM 0 HG SER A 8 -10.660 -6.753 10.932 1.00 0.00 H new ATOM 77 N GLY A 9 -12.256 -8.434 6.811 1.00 0.00 N ATOM 78 CA GLY A 9 -12.734 -7.783 5.606 1.00 0.00 C ATOM 79 C GLY A 9 -11.626 -7.076 4.851 1.00 0.00 C ATOM 80 O GLY A 9 -11.155 -6.020 5.272 1.00 0.00 O ATOM 0 H GLY A 9 -11.425 -9.012 6.685 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -13.197 -8.525 4.955 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -13.508 -7.062 5.869 1.00 0.00 H new ATOM 84 N GLU A 10 -11.207 -7.661 3.732 1.00 0.00 N ATOM 85 CA GLU A 10 -10.145 -7.080 2.919 1.00 0.00 C ATOM 86 C GLU A 10 -10.606 -5.778 2.270 1.00 0.00 C ATOM 87 O GLU A 10 -11.799 -5.471 2.247 1.00 0.00 O ATOM 88 CB GLU A 10 -9.699 -8.070 1.841 1.00 0.00 C ATOM 89 CG GLU A 10 -10.824 -8.521 0.925 1.00 0.00 C ATOM 90 CD GLU A 10 -11.276 -7.429 -0.025 1.00 0.00 C ATOM 91 OE1 GLU A 10 -10.419 -6.877 -0.746 1.00 0.00 O ATOM 92 OE2 GLU A 10 -12.487 -7.126 -0.048 1.00 0.00 O ATOM 0 H GLU A 10 -11.587 -8.535 3.369 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.301 -6.860 3.573 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.915 -7.610 1.240 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -9.261 -8.945 2.322 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.494 -9.385 0.349 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.671 -8.846 1.529 1.00 0.00 H new ATOM 99 N LYS A 11 -9.654 -5.016 1.744 1.00 0.00 N ATOM 100 CA LYS A 11 -9.960 -3.748 1.094 1.00 0.00 C ATOM 101 C LYS A 11 -9.291 -3.662 -0.274 1.00 0.00 C ATOM 102 O LYS A 11 -8.176 -4.143 -0.478 1.00 0.00 O ATOM 103 CB LYS A 11 -9.504 -2.579 1.970 1.00 0.00 C ATOM 104 CG LYS A 11 -10.021 -2.650 3.396 1.00 0.00 C ATOM 105 CD LYS A 11 -11.389 -1.999 3.526 1.00 0.00 C ATOM 106 CE LYS A 11 -11.604 -1.428 4.919 1.00 0.00 C ATOM 107 NZ LYS A 11 -11.969 -2.485 5.903 1.00 0.00 N ATOM 0 H LYS A 11 -8.662 -5.255 1.755 1.00 0.00 H new ATOM 0 HA LYS A 11 -11.040 -3.691 0.955 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.414 -2.553 1.988 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.838 -1.645 1.518 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -10.081 -3.692 3.711 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.316 -2.155 4.065 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.487 -1.204 2.787 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -12.165 -2.733 3.309 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.696 -0.923 5.249 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.392 -0.676 4.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.107 -2.055 6.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.850 -2.950 5.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.206 -3.190 5.955 1.00 0.00 H new ATOM 121 N PRO A 12 -9.986 -3.035 -1.235 1.00 0.00 N ATOM 122 CA PRO A 12 -9.477 -2.870 -2.600 1.00 0.00 C ATOM 123 C PRO A 12 -8.309 -1.892 -2.669 1.00 0.00 C ATOM 124 O PRO A 12 -7.580 -1.850 -3.661 1.00 0.00 O ATOM 125 CB PRO A 12 -10.683 -2.318 -3.364 1.00 0.00 C ATOM 126 CG PRO A 12 -11.513 -1.644 -2.326 1.00 0.00 C ATOM 127 CD PRO A 12 -11.321 -2.438 -1.063 1.00 0.00 C ATOM 0 HA PRO A 12 -9.089 -3.804 -3.006 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.373 -1.618 -4.140 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.238 -3.116 -3.858 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.200 -0.609 -2.188 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.563 -1.624 -2.618 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -11.366 -1.803 -0.178 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -12.091 -3.201 -0.947 1.00 0.00 H new ATOM 135 N TYR A 13 -8.137 -1.107 -1.611 1.00 0.00 N ATOM 136 CA TYR A 13 -7.059 -0.128 -1.553 1.00 0.00 C ATOM 137 C TYR A 13 -5.956 -0.587 -0.604 1.00 0.00 C ATOM 138 O TYR A 13 -6.044 -0.394 0.609 1.00 0.00 O ATOM 139 CB TYR A 13 -7.599 1.231 -1.106 1.00 0.00 C ATOM 140 CG TYR A 13 -8.808 1.690 -1.890 1.00 0.00 C ATOM 141 CD1 TYR A 13 -8.718 1.953 -3.252 1.00 0.00 C ATOM 142 CD2 TYR A 13 -10.039 1.863 -1.270 1.00 0.00 C ATOM 143 CE1 TYR A 13 -9.819 2.373 -3.973 1.00 0.00 C ATOM 144 CE2 TYR A 13 -11.145 2.282 -1.983 1.00 0.00 C ATOM 145 CZ TYR A 13 -11.030 2.536 -3.334 1.00 0.00 C ATOM 146 OH TYR A 13 -12.130 2.954 -4.047 1.00 0.00 O ATOM 0 H TYR A 13 -8.731 -1.130 -0.782 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.636 -0.032 -2.553 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.860 1.179 -0.049 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.809 1.976 -1.203 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.771 1.827 -3.755 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -10.133 1.666 -0.212 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.732 2.572 -5.031 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -12.095 2.410 -1.485 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.903 3.017 -3.448 1.00 0.00 H new ATOM 156 N LYS A 14 -4.917 -1.196 -1.165 1.00 0.00 N ATOM 157 CA LYS A 14 -3.795 -1.682 -0.372 1.00 0.00 C ATOM 158 C LYS A 14 -2.483 -1.070 -0.853 1.00 0.00 C ATOM 159 O LYS A 14 -2.123 -1.190 -2.024 1.00 0.00 O ATOM 160 CB LYS A 14 -3.715 -3.209 -0.445 1.00 0.00 C ATOM 161 CG LYS A 14 -2.836 -3.824 0.630 1.00 0.00 C ATOM 162 CD LYS A 14 -1.389 -3.925 0.178 1.00 0.00 C ATOM 163 CE LYS A 14 -0.622 -4.958 0.990 1.00 0.00 C ATOM 164 NZ LYS A 14 -1.068 -6.346 0.685 1.00 0.00 N ATOM 0 H LYS A 14 -4.829 -1.365 -2.167 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.958 -1.382 0.663 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.720 -3.622 -0.360 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.333 -3.498 -1.424 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.894 -3.222 1.537 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.209 -4.817 0.882 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.354 -4.192 -0.878 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.907 -2.952 0.277 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.444 -4.865 0.782 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -0.758 -4.758 2.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.338 -7.020 0.992 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.956 -6.544 1.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.222 -6.444 -0.339 1.00 0.00 H new ATOM 178 N CYS A 15 -1.771 -0.416 0.059 1.00 0.00 N ATOM 179 CA CYS A 15 -0.499 0.214 -0.272 1.00 0.00 C ATOM 180 C CYS A 15 0.519 -0.825 -0.732 1.00 0.00 C ATOM 181 O CYS A 15 0.984 -1.646 0.059 1.00 0.00 O ATOM 182 CB CYS A 15 0.046 0.977 0.938 1.00 0.00 C ATOM 183 SG CYS A 15 1.606 1.861 0.618 1.00 0.00 S ATOM 0 H CYS A 15 -2.054 -0.309 1.033 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.671 0.915 -1.089 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.704 1.695 1.270 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.200 0.275 1.758 1.00 0.00 H new ATOM 188 N SER A 16 0.862 -0.782 -2.016 1.00 0.00 N ATOM 189 CA SER A 16 1.822 -1.722 -2.582 1.00 0.00 C ATOM 190 C SER A 16 3.251 -1.227 -2.379 1.00 0.00 C ATOM 191 O SER A 16 4.091 -1.343 -3.271 1.00 0.00 O ATOM 192 CB SER A 16 1.548 -1.927 -4.073 1.00 0.00 C ATOM 193 OG SER A 16 2.265 -3.041 -4.576 1.00 0.00 O ATOM 0 H SER A 16 0.489 -0.106 -2.683 1.00 0.00 H new ATOM 0 HA SER A 16 1.709 -2.675 -2.065 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.480 -2.076 -4.232 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.830 -1.030 -4.624 1.00 0.00 H new ATOM 0 HG SER A 16 3.216 -2.941 -4.364 1.00 0.00 H new ATOM 199 N GLU A 17 3.517 -0.676 -1.200 1.00 0.00 N ATOM 200 CA GLU A 17 4.844 -0.162 -0.880 1.00 0.00 C ATOM 201 C GLU A 17 5.291 -0.633 0.501 1.00 0.00 C ATOM 202 O GLU A 17 6.454 -0.985 0.704 1.00 0.00 O ATOM 203 CB GLU A 17 4.851 1.367 -0.936 1.00 0.00 C ATOM 204 CG GLU A 17 4.709 1.924 -2.342 1.00 0.00 C ATOM 205 CD GLU A 17 6.046 2.117 -3.031 1.00 0.00 C ATOM 206 OE1 GLU A 17 6.970 1.318 -2.769 1.00 0.00 O ATOM 207 OE2 GLU A 17 6.169 3.067 -3.833 1.00 0.00 O ATOM 0 H GLU A 17 2.833 -0.574 -0.451 1.00 0.00 H new ATOM 0 HA GLU A 17 5.543 -0.548 -1.621 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.038 1.749 -0.319 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.780 1.734 -0.501 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.093 1.249 -2.936 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.185 2.879 -2.299 1.00 0.00 H new ATOM 214 N CYS A 18 4.360 -0.637 1.449 1.00 0.00 N ATOM 215 CA CYS A 18 4.656 -1.063 2.811 1.00 0.00 C ATOM 216 C CYS A 18 3.731 -2.199 3.239 1.00 0.00 C ATOM 217 O CYS A 18 4.145 -3.118 3.945 1.00 0.00 O ATOM 218 CB CYS A 18 4.515 0.115 3.778 1.00 0.00 C ATOM 219 SG CYS A 18 2.815 0.750 3.935 1.00 0.00 S ATOM 0 H CYS A 18 3.393 -0.350 1.298 1.00 0.00 H new ATOM 0 HA CYS A 18 5.684 -1.425 2.836 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.869 -0.192 4.762 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.164 0.925 3.444 1.00 0.00 H new ATOM 224 N GLY A 19 2.476 -2.129 2.806 1.00 0.00 N ATOM 225 CA GLY A 19 1.512 -3.157 3.153 1.00 0.00 C ATOM 226 C GLY A 19 0.469 -2.665 4.136 1.00 0.00 C ATOM 227 O GLY A 19 0.317 -3.222 5.223 1.00 0.00 O ATOM 0 H GLY A 19 2.109 -1.378 2.221 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.017 -3.507 2.247 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.035 -4.012 3.581 1.00 0.00 H new ATOM 231 N LYS A 20 -0.252 -1.616 3.755 1.00 0.00 N ATOM 232 CA LYS A 20 -1.287 -1.047 4.611 1.00 0.00 C ATOM 233 C LYS A 20 -2.605 -0.913 3.854 1.00 0.00 C ATOM 234 O LYS A 20 -2.648 -0.356 2.758 1.00 0.00 O ATOM 235 CB LYS A 20 -0.848 0.321 5.138 1.00 0.00 C ATOM 236 CG LYS A 20 -1.443 0.671 6.490 1.00 0.00 C ATOM 237 CD LYS A 20 -0.853 1.958 7.042 1.00 0.00 C ATOM 238 CE LYS A 20 -0.974 2.022 8.557 1.00 0.00 C ATOM 239 NZ LYS A 20 -2.372 2.296 8.991 1.00 0.00 N ATOM 0 H LYS A 20 -0.139 -1.142 2.859 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.438 -1.722 5.453 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.239 0.340 5.213 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.131 1.087 4.416 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.524 0.776 6.397 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.261 -0.144 7.191 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.196 2.030 6.756 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.364 2.813 6.599 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.638 1.079 8.988 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.315 2.801 8.941 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.412 2.332 10.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.684 3.208 8.601 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.997 1.540 8.646 1.00 0.00 H new ATOM 253 N ALA A 21 -3.678 -1.426 4.448 1.00 0.00 N ATOM 254 CA ALA A 21 -4.997 -1.360 3.832 1.00 0.00 C ATOM 255 C ALA A 21 -5.835 -0.244 4.447 1.00 0.00 C ATOM 256 O ALA A 21 -5.848 -0.063 5.665 1.00 0.00 O ATOM 257 CB ALA A 21 -5.711 -2.696 3.969 1.00 0.00 C ATOM 0 H ALA A 21 -3.659 -1.892 5.355 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.865 -1.138 2.773 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.695 -2.632 3.504 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.127 -3.473 3.476 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.824 -2.942 5.025 1.00 0.00 H new ATOM 263 N PHE A 22 -6.533 0.502 3.598 1.00 0.00 N ATOM 264 CA PHE A 22 -7.373 1.602 4.058 1.00 0.00 C ATOM 265 C PHE A 22 -8.823 1.395 3.631 1.00 0.00 C ATOM 266 O PHE A 22 -9.144 0.435 2.929 1.00 0.00 O ATOM 267 CB PHE A 22 -6.853 2.933 3.511 1.00 0.00 C ATOM 268 CG PHE A 22 -5.511 3.323 4.060 1.00 0.00 C ATOM 269 CD1 PHE A 22 -5.409 3.978 5.277 1.00 0.00 C ATOM 270 CD2 PHE A 22 -4.351 3.036 3.359 1.00 0.00 C ATOM 271 CE1 PHE A 22 -4.175 4.339 5.784 1.00 0.00 C ATOM 272 CE2 PHE A 22 -3.114 3.394 3.861 1.00 0.00 C ATOM 273 CZ PHE A 22 -3.026 4.045 5.076 1.00 0.00 C ATOM 0 H PHE A 22 -6.534 0.365 2.587 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.333 1.625 5.147 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.788 2.870 2.425 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.573 3.718 3.742 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -6.304 4.209 5.836 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.414 2.526 2.409 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.109 4.851 6.733 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.217 3.165 3.304 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.061 4.324 5.472 1.00 0.00 H new ATOM 283 N HIS A 23 -9.696 2.302 4.059 1.00 0.00 N ATOM 284 CA HIS A 23 -11.112 2.219 3.721 1.00 0.00 C ATOM 285 C HIS A 23 -11.470 3.227 2.633 1.00 0.00 C ATOM 286 O HIS A 23 -12.313 2.958 1.777 1.00 0.00 O ATOM 287 CB HIS A 23 -11.970 2.465 4.963 1.00 0.00 C ATOM 288 CG HIS A 23 -11.620 3.726 5.692 1.00 0.00 C ATOM 289 ND1 HIS A 23 -10.613 3.798 6.631 1.00 0.00 N ATOM 290 CD2 HIS A 23 -12.149 4.970 5.614 1.00 0.00 C ATOM 291 CE1 HIS A 23 -10.539 5.031 7.101 1.00 0.00 C ATOM 292 NE2 HIS A 23 -11.460 5.762 6.499 1.00 0.00 N ATOM 0 H HIS A 23 -9.447 3.102 4.640 1.00 0.00 H new ATOM 0 HA HIS A 23 -11.312 1.216 3.343 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -13.019 2.504 4.668 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -11.862 1.620 5.643 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -12.962 5.281 4.975 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -9.844 5.381 7.850 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -11.631 6.754 6.665 1.00 0.00 H new ATOM 300 N ARG A 24 -10.826 4.389 2.674 1.00 0.00 N ATOM 301 CA ARG A 24 -11.078 5.437 1.692 1.00 0.00 C ATOM 302 C ARG A 24 -9.857 5.655 0.804 1.00 0.00 C ATOM 303 O ARG A 24 -8.768 5.959 1.291 1.00 0.00 O ATOM 304 CB ARG A 24 -11.451 6.744 2.395 1.00 0.00 C ATOM 305 CG ARG A 24 -12.934 6.868 2.703 1.00 0.00 C ATOM 306 CD ARG A 24 -13.689 7.516 1.553 1.00 0.00 C ATOM 307 NE ARG A 24 -15.133 7.507 1.772 1.00 0.00 N ATOM 308 CZ ARG A 24 -15.882 6.412 1.693 1.00 0.00 C ATOM 309 NH1 ARG A 24 -15.325 5.245 1.401 1.00 0.00 N ATOM 310 NH2 ARG A 24 -17.189 6.484 1.905 1.00 0.00 N ATOM 0 H ARG A 24 -10.126 4.628 3.376 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.910 5.120 1.064 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -10.888 6.820 3.325 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.147 7.583 1.769 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.349 5.880 2.902 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.071 7.459 3.608 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.348 8.544 1.429 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -13.460 6.990 0.626 1.00 0.00 H new ATOM 0 HE ARG A 24 -15.592 8.390 1.998 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -14.320 5.186 1.237 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -15.901 4.406 1.341 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -17.621 7.381 2.129 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -17.763 5.643 1.844 1.00 0.00 H new ATOM 324 N HIS A 25 -10.046 5.498 -0.502 1.00 0.00 N ATOM 325 CA HIS A 25 -8.960 5.678 -1.459 1.00 0.00 C ATOM 326 C HIS A 25 -8.114 6.896 -1.098 1.00 0.00 C ATOM 327 O HIS A 25 -6.912 6.781 -0.859 1.00 0.00 O ATOM 328 CB HIS A 25 -9.519 5.832 -2.874 1.00 0.00 C ATOM 329 CG HIS A 25 -8.508 5.575 -3.949 1.00 0.00 C ATOM 330 ND1 HIS A 25 -8.850 5.164 -5.220 1.00 0.00 N ATOM 331 CD2 HIS A 25 -7.159 5.674 -3.937 1.00 0.00 C ATOM 332 CE1 HIS A 25 -7.753 5.020 -5.943 1.00 0.00 C ATOM 333 NE2 HIS A 25 -6.713 5.323 -5.188 1.00 0.00 N ATOM 0 H HIS A 25 -10.941 5.247 -0.922 1.00 0.00 H new ATOM 0 HA HIS A 25 -8.325 4.793 -1.422 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -10.356 5.145 -3.002 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -9.914 6.841 -2.992 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -6.546 5.973 -3.099 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -7.714 4.708 -6.976 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -5.738 5.300 -5.485 1.00 0.00 H new ATOM 341 N THR A 26 -8.750 8.063 -1.062 1.00 0.00 N ATOM 342 CA THR A 26 -8.056 9.301 -0.733 1.00 0.00 C ATOM 343 C THR A 26 -7.002 9.071 0.343 1.00 0.00 C ATOM 344 O THR A 26 -5.835 9.426 0.169 1.00 0.00 O ATOM 345 CB THR A 26 -9.039 10.384 -0.249 1.00 0.00 C ATOM 346 OG1 THR A 26 -10.108 10.532 -1.191 1.00 0.00 O ATOM 347 CG2 THR A 26 -8.329 11.717 -0.067 1.00 0.00 C ATOM 0 H THR A 26 -9.745 8.176 -1.257 1.00 0.00 H new ATOM 0 HA THR A 26 -7.570 9.643 -1.647 1.00 0.00 H new ATOM 0 HB THR A 26 -9.444 10.072 0.714 1.00 0.00 H new ATOM 0 HG1 THR A 26 -10.729 11.221 -0.875 1.00 0.00 H new ATOM 0 HG21 THR A 26 -9.043 12.466 0.275 1.00 0.00 H new ATOM 0 HG22 THR A 26 -7.535 11.608 0.672 1.00 0.00 H new ATOM 0 HG23 THR A 26 -7.899 12.033 -1.018 1.00 0.00 H new ATOM 355 N HIS A 27 -7.418 8.474 1.455 1.00 0.00 N ATOM 356 CA HIS A 27 -6.507 8.195 2.560 1.00 0.00 C ATOM 357 C HIS A 27 -5.256 7.476 2.065 1.00 0.00 C ATOM 358 O HIS A 27 -4.138 7.811 2.458 1.00 0.00 O ATOM 359 CB HIS A 27 -7.208 7.351 3.625 1.00 0.00 C ATOM 360 CG HIS A 27 -8.206 8.117 4.437 1.00 0.00 C ATOM 361 ND1 HIS A 27 -8.265 8.054 5.813 1.00 0.00 N ATOM 362 CD2 HIS A 27 -9.188 8.969 4.058 1.00 0.00 C ATOM 363 CE1 HIS A 27 -9.240 8.833 6.246 1.00 0.00 C ATOM 364 NE2 HIS A 27 -9.816 9.400 5.201 1.00 0.00 N ATOM 0 H HIS A 27 -8.380 8.174 1.615 1.00 0.00 H new ATOM 0 HA HIS A 27 -6.207 9.146 3.000 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.712 6.515 3.140 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.458 6.927 4.293 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.432 9.256 3.046 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.519 8.981 7.279 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.600 10.052 5.237 1.00 0.00 H new ATOM 372 N LEU A 28 -5.452 6.485 1.201 1.00 0.00 N ATOM 373 CA LEU A 28 -4.340 5.718 0.652 1.00 0.00 C ATOM 374 C LEU A 28 -3.418 6.609 -0.174 1.00 0.00 C ATOM 375 O LEU A 28 -2.235 6.747 0.132 1.00 0.00 O ATOM 376 CB LEU A 28 -4.865 4.568 -0.210 1.00 0.00 C ATOM 377 CG LEU A 28 -3.823 3.834 -1.055 1.00 0.00 C ATOM 378 CD1 LEU A 28 -3.112 2.776 -0.226 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.475 3.206 -2.279 1.00 0.00 C ATOM 0 H LEU A 28 -6.371 6.194 0.866 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.767 5.308 1.484 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.350 3.843 0.443 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.633 4.961 -0.876 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.083 4.559 -1.394 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.374 2.264 -0.844 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.612 3.251 0.618 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.840 2.053 0.143 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.719 2.688 -2.869 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.237 2.495 -1.961 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.937 3.985 -2.885 1.00 0.00 H new ATOM 391 N ASN A 29 -3.971 7.214 -1.221 1.00 0.00 N ATOM 392 CA ASN A 29 -3.198 8.094 -2.090 1.00 0.00 C ATOM 393 C ASN A 29 -2.351 9.062 -1.270 1.00 0.00 C ATOM 394 O ASN A 29 -1.211 9.358 -1.626 1.00 0.00 O ATOM 395 CB ASN A 29 -4.131 8.875 -3.018 1.00 0.00 C ATOM 396 CG ASN A 29 -3.375 9.802 -3.950 1.00 0.00 C ATOM 397 OD1 ASN A 29 -2.145 9.785 -3.998 1.00 0.00 O ATOM 398 ND2 ASN A 29 -4.110 10.618 -4.696 1.00 0.00 N ATOM 0 H ASN A 29 -4.950 7.111 -1.488 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.531 7.476 -2.691 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.723 8.175 -3.608 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.831 9.458 -2.419 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -3.657 11.265 -5.342 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -5.127 10.598 -4.623 1.00 0.00 H new ATOM 405 N GLU A 30 -2.916 9.550 -0.171 1.00 0.00 N ATOM 406 CA GLU A 30 -2.212 10.484 0.699 1.00 0.00 C ATOM 407 C GLU A 30 -1.199 9.754 1.575 1.00 0.00 C ATOM 408 O GLU A 30 -0.153 10.303 1.925 1.00 0.00 O ATOM 409 CB GLU A 30 -3.207 11.246 1.578 1.00 0.00 C ATOM 410 CG GLU A 30 -2.566 11.917 2.781 1.00 0.00 C ATOM 411 CD GLU A 30 -3.359 13.113 3.273 1.00 0.00 C ATOM 412 OE1 GLU A 30 -4.553 12.942 3.595 1.00 0.00 O ATOM 413 OE2 GLU A 30 -2.784 14.220 3.335 1.00 0.00 O ATOM 0 H GLU A 30 -3.859 9.314 0.138 1.00 0.00 H new ATOM 0 HA GLU A 30 -1.676 11.194 0.069 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -3.707 12.003 0.974 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -3.976 10.555 1.924 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -2.471 11.192 3.589 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -1.557 12.237 2.519 1.00 0.00 H new ATOM 420 N HIS A 31 -1.516 8.512 1.927 1.00 0.00 N ATOM 421 CA HIS A 31 -0.633 7.705 2.763 1.00 0.00 C ATOM 422 C HIS A 31 0.694 7.445 2.058 1.00 0.00 C ATOM 423 O HIS A 31 1.755 7.467 2.683 1.00 0.00 O ATOM 424 CB HIS A 31 -1.305 6.378 3.117 1.00 0.00 C ATOM 425 CG HIS A 31 -0.345 5.328 3.586 1.00 0.00 C ATOM 426 ND1 HIS A 31 0.166 5.293 4.866 1.00 0.00 N ATOM 427 CD2 HIS A 31 0.195 4.269 2.938 1.00 0.00 C ATOM 428 CE1 HIS A 31 0.981 4.260 4.985 1.00 0.00 C ATOM 429 NE2 HIS A 31 1.015 3.622 3.829 1.00 0.00 N ATOM 0 H HIS A 31 -2.377 8.042 1.647 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.434 8.259 3.680 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.049 6.553 3.895 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.839 6.006 2.243 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.051 5.961 5.606 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.014 3.986 1.912 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.526 3.984 5.876 1.00 0.00 H new ATOM 437 N ARG A 32 0.628 7.198 0.754 1.00 0.00 N ATOM 438 CA ARG A 32 1.825 6.932 -0.035 1.00 0.00 C ATOM 439 C ARG A 32 2.755 8.142 -0.037 1.00 0.00 C ATOM 440 O ARG A 32 3.925 8.037 -0.406 1.00 0.00 O ATOM 441 CB ARG A 32 1.444 6.566 -1.471 1.00 0.00 C ATOM 442 CG ARG A 32 0.639 5.281 -1.579 1.00 0.00 C ATOM 443 CD ARG A 32 -0.029 5.155 -2.939 1.00 0.00 C ATOM 444 NE ARG A 32 0.892 4.656 -3.957 1.00 0.00 N ATOM 445 CZ ARG A 32 1.236 3.379 -4.075 1.00 0.00 C ATOM 446 NH1 ARG A 32 0.737 2.475 -3.242 1.00 0.00 N ATOM 447 NH2 ARG A 32 2.080 3.003 -5.027 1.00 0.00 N ATOM 0 H ARG A 32 -0.242 7.177 0.221 1.00 0.00 H new ATOM 0 HA ARG A 32 2.350 6.092 0.420 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.868 7.383 -1.905 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.353 6.467 -2.065 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.294 4.425 -1.413 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.119 5.259 -0.796 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.883 4.483 -2.862 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.415 6.127 -3.245 1.00 0.00 H new ATOM 0 HE ARG A 32 1.293 5.326 -4.614 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.088 2.760 -2.509 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.003 1.495 -3.335 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.465 3.695 -5.669 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.343 2.022 -5.117 1.00 0.00 H new ATOM 461 N ARG A 33 2.226 9.289 0.377 1.00 0.00 N ATOM 462 CA ARG A 33 3.008 10.518 0.421 1.00 0.00 C ATOM 463 C ARG A 33 4.385 10.266 1.029 1.00 0.00 C ATOM 464 O ARG A 33 5.368 10.904 0.652 1.00 0.00 O ATOM 465 CB ARG A 33 2.271 11.588 1.228 1.00 0.00 C ATOM 466 CG ARG A 33 1.124 12.239 0.472 1.00 0.00 C ATOM 467 CD ARG A 33 1.619 12.990 -0.754 1.00 0.00 C ATOM 468 NE ARG A 33 2.667 13.951 -0.420 1.00 0.00 N ATOM 469 CZ ARG A 33 2.423 15.185 0.008 1.00 0.00 C ATOM 470 NH1 ARG A 33 1.174 15.604 0.154 1.00 0.00 N ATOM 471 NH2 ARG A 33 3.430 16.001 0.291 1.00 0.00 N ATOM 0 H ARG A 33 1.260 9.392 0.686 1.00 0.00 H new ATOM 0 HA ARG A 33 3.141 10.871 -0.602 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.884 11.139 2.142 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.981 12.359 1.528 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.408 11.476 0.168 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.596 12.927 1.132 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.000 12.278 -1.486 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.784 13.512 -1.221 1.00 0.00 H new ATOM 0 HE ARG A 33 3.639 13.659 -0.521 1.00 0.00 H new ATOM 0 HH11 ARG A 33 0.398 14.979 -0.062 1.00 0.00 H new ATOM 0 HH12 ARG A 33 0.989 16.552 0.483 1.00 0.00 H new ATOM 0 HH21 ARG A 33 4.392 15.681 0.180 1.00 0.00 H new ATOM 0 HH22 ARG A 33 3.242 16.948 0.619 1.00 0.00 H new ATOM 485 N ILE A 34 4.447 9.332 1.972 1.00 0.00 N ATOM 486 CA ILE A 34 5.702 8.995 2.632 1.00 0.00 C ATOM 487 C ILE A 34 6.586 8.141 1.729 1.00 0.00 C ATOM 488 O ILE A 34 7.813 8.209 1.799 1.00 0.00 O ATOM 489 CB ILE A 34 5.459 8.243 3.954 1.00 0.00 C ATOM 490 CG1 ILE A 34 5.201 6.760 3.682 1.00 0.00 C ATOM 491 CG2 ILE A 34 4.291 8.861 4.708 1.00 0.00 C ATOM 492 CD1 ILE A 34 4.783 5.984 4.912 1.00 0.00 C ATOM 0 H ILE A 34 3.643 8.795 2.296 1.00 0.00 H new ATOM 0 HA ILE A 34 6.208 9.936 2.847 1.00 0.00 H new ATOM 0 HB ILE A 34 6.352 8.329 4.574 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.424 6.668 2.923 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.105 6.312 3.269 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.132 8.319 5.640 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.512 9.905 4.929 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.391 8.803 4.096 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.617 4.940 4.645 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.569 6.045 5.665 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.862 6.407 5.313 1.00 0.00 H new ATOM 504 N HIS A 35 5.953 7.337 0.880 1.00 0.00 N ATOM 505 CA HIS A 35 6.682 6.471 -0.040 1.00 0.00 C ATOM 506 C HIS A 35 7.001 7.204 -1.339 1.00 0.00 C ATOM 507 O HIS A 35 7.702 6.679 -2.205 1.00 0.00 O ATOM 508 CB HIS A 35 5.869 5.210 -0.338 1.00 0.00 C ATOM 509 CG HIS A 35 5.403 4.494 0.892 1.00 0.00 C ATOM 510 ND1 HIS A 35 6.166 4.386 2.035 1.00 0.00 N ATOM 511 CD2 HIS A 35 4.242 3.848 1.154 1.00 0.00 C ATOM 512 CE1 HIS A 35 5.496 3.703 2.946 1.00 0.00 C ATOM 513 NE2 HIS A 35 4.325 3.366 2.437 1.00 0.00 N ATOM 0 H HIS A 35 4.938 7.267 0.810 1.00 0.00 H new ATOM 0 HA HIS A 35 7.621 6.186 0.435 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.002 5.480 -0.941 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.475 4.530 -0.937 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.102 4.773 2.158 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.406 3.733 0.479 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.846 3.461 3.939 1.00 0.00 H new ATOM 521 N THR A 36 6.482 8.421 -1.469 1.00 0.00 N ATOM 522 CA THR A 36 6.710 9.225 -2.663 1.00 0.00 C ATOM 523 C THR A 36 7.298 10.585 -2.306 1.00 0.00 C ATOM 524 O THR A 36 7.168 11.051 -1.175 1.00 0.00 O ATOM 525 CB THR A 36 5.406 9.435 -3.456 1.00 0.00 C ATOM 526 OG1 THR A 36 5.677 10.160 -4.661 1.00 0.00 O ATOM 527 CG2 THR A 36 4.382 10.191 -2.624 1.00 0.00 C ATOM 0 H THR A 36 5.901 8.871 -0.762 1.00 0.00 H new ATOM 0 HA THR A 36 7.420 8.677 -3.283 1.00 0.00 H new ATOM 0 HB THR A 36 4.997 8.456 -3.705 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.843 10.288 -5.160 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.470 10.327 -3.205 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.156 9.623 -1.721 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.785 11.165 -2.348 1.00 0.00 H new ATOM 535 N GLY A 37 7.947 11.218 -3.279 1.00 0.00 N ATOM 536 CA GLY A 37 8.546 12.520 -3.047 1.00 0.00 C ATOM 537 C GLY A 37 9.731 12.453 -2.104 1.00 0.00 C ATOM 538 O GLY A 37 9.738 13.100 -1.057 1.00 0.00 O ATOM 0 H GLY A 37 8.069 10.853 -4.223 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.866 12.944 -3.999 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.795 13.194 -2.635 1.00 0.00 H new ATOM 542 N TYR A 38 10.736 11.667 -2.475 1.00 0.00 N ATOM 543 CA TYR A 38 11.931 11.514 -1.653 1.00 0.00 C ATOM 544 C TYR A 38 12.793 12.772 -1.706 1.00 0.00 C ATOM 545 O TYR A 38 12.633 13.611 -2.593 1.00 0.00 O ATOM 546 CB TYR A 38 12.744 10.305 -2.118 1.00 0.00 C ATOM 547 CG TYR A 38 13.073 10.327 -3.593 1.00 0.00 C ATOM 548 CD1 TYR A 38 14.005 11.223 -4.104 1.00 0.00 C ATOM 549 CD2 TYR A 38 12.451 9.454 -4.477 1.00 0.00 C ATOM 550 CE1 TYR A 38 14.309 11.247 -5.451 1.00 0.00 C ATOM 551 CE2 TYR A 38 12.750 9.471 -5.826 1.00 0.00 C ATOM 552 CZ TYR A 38 13.679 10.369 -6.308 1.00 0.00 C ATOM 553 OH TYR A 38 13.977 10.390 -7.651 1.00 0.00 O ATOM 0 H TYR A 38 10.747 11.126 -3.340 1.00 0.00 H new ATOM 0 HA TYR A 38 11.614 11.355 -0.622 1.00 0.00 H new ATOM 0 HB2 TYR A 38 13.672 10.261 -1.548 1.00 0.00 H new ATOM 0 HB3 TYR A 38 12.188 9.395 -1.892 1.00 0.00 H new ATOM 0 HD1 TYR A 38 14.500 11.912 -3.436 1.00 0.00 H new ATOM 0 HD2 TYR A 38 11.722 8.750 -4.104 1.00 0.00 H new ATOM 0 HE1 TYR A 38 15.036 11.949 -5.831 1.00 0.00 H new ATOM 0 HE2 TYR A 38 12.259 8.784 -6.499 1.00 0.00 H new ATOM 0 HH TYR A 38 13.447 9.708 -8.114 1.00 0.00 H new ATOM 563 N ARG A 39 13.708 12.895 -0.751 1.00 0.00 N ATOM 564 CA ARG A 39 14.596 14.049 -0.687 1.00 0.00 C ATOM 565 C ARG A 39 15.835 13.831 -1.550 1.00 0.00 C ATOM 566 O ARG A 39 16.360 12.722 -1.656 1.00 0.00 O ATOM 567 CB ARG A 39 15.011 14.321 0.760 1.00 0.00 C ATOM 568 CG ARG A 39 13.846 14.665 1.674 1.00 0.00 C ATOM 569 CD ARG A 39 13.385 16.100 1.473 1.00 0.00 C ATOM 570 NE ARG A 39 12.042 16.323 2.003 1.00 0.00 N ATOM 571 CZ ARG A 39 11.272 17.345 1.647 1.00 0.00 C ATOM 572 NH1 ARG A 39 11.709 18.233 0.764 1.00 0.00 N ATOM 573 NH2 ARG A 39 10.062 17.481 2.173 1.00 0.00 N ATOM 0 H ARG A 39 13.854 12.209 -0.010 1.00 0.00 H new ATOM 0 HA ARG A 39 14.054 14.913 -1.071 1.00 0.00 H new ATOM 0 HB2 ARG A 39 15.523 13.443 1.153 1.00 0.00 H new ATOM 0 HB3 ARG A 39 15.728 15.142 0.775 1.00 0.00 H new ATOM 0 HG2 ARG A 39 13.017 13.985 1.480 1.00 0.00 H new ATOM 0 HG3 ARG A 39 14.142 14.519 2.713 1.00 0.00 H new ATOM 0 HD2 ARG A 39 14.085 16.777 1.962 1.00 0.00 H new ATOM 0 HD3 ARG A 39 13.400 16.340 0.410 1.00 0.00 H new ATOM 0 HE ARG A 39 11.676 15.657 2.684 1.00 0.00 H new ATOM 0 HH11 ARG A 39 12.639 18.132 0.356 1.00 0.00 H new ATOM 0 HH12 ARG A 39 11.115 19.017 0.492 1.00 0.00 H new ATOM 0 HH21 ARG A 39 9.722 16.800 2.852 1.00 0.00 H new ATOM 0 HH22 ARG A 39 9.472 18.266 1.899 1.00 0.00 H new ATOM 587 N PRO A 40 16.314 14.912 -2.183 1.00 0.00 N ATOM 588 CA PRO A 40 17.497 14.863 -3.048 1.00 0.00 C ATOM 589 C PRO A 40 18.782 14.634 -2.260 1.00 0.00 C ATOM 590 O PRO A 40 19.844 14.404 -2.839 1.00 0.00 O ATOM 591 CB PRO A 40 17.512 16.246 -3.705 1.00 0.00 C ATOM 592 CG PRO A 40 16.787 17.128 -2.748 1.00 0.00 C ATOM 593 CD PRO A 40 15.739 16.265 -2.102 1.00 0.00 C ATOM 0 HA PRO A 40 17.449 14.038 -3.759 1.00 0.00 H new ATOM 0 HB2 PRO A 40 18.531 16.595 -3.870 1.00 0.00 H new ATOM 0 HB3 PRO A 40 17.020 16.228 -4.677 1.00 0.00 H new ATOM 0 HG2 PRO A 40 17.468 17.538 -2.003 1.00 0.00 H new ATOM 0 HG3 PRO A 40 16.332 17.974 -3.264 1.00 0.00 H new ATOM 0 HD2 PRO A 40 15.554 16.562 -1.070 1.00 0.00 H new ATOM 0 HD3 PRO A 40 14.786 16.329 -2.627 1.00 0.00 H new ATOM 601 N SER A 41 18.679 14.696 -0.936 1.00 0.00 N ATOM 602 CA SER A 41 19.834 14.498 -0.069 1.00 0.00 C ATOM 603 C SER A 41 19.553 13.419 0.972 1.00 0.00 C ATOM 604 O SER A 41 18.653 13.558 1.799 1.00 0.00 O ATOM 605 CB SER A 41 20.208 15.809 0.626 1.00 0.00 C ATOM 606 OG SER A 41 20.335 16.865 -0.311 1.00 0.00 O ATOM 0 H SER A 41 17.807 14.882 -0.441 1.00 0.00 H new ATOM 0 HA SER A 41 20.670 14.172 -0.688 1.00 0.00 H new ATOM 0 HB2 SER A 41 19.447 16.063 1.364 1.00 0.00 H new ATOM 0 HB3 SER A 41 21.146 15.683 1.166 1.00 0.00 H new ATOM 0 HG SER A 41 20.573 17.692 0.158 1.00 0.00 H new ATOM 612 N GLY A 42 20.332 12.342 0.925 1.00 0.00 N ATOM 613 CA GLY A 42 20.152 11.255 1.869 1.00 0.00 C ATOM 614 C GLY A 42 20.909 10.005 1.464 1.00 0.00 C ATOM 615 O GLY A 42 21.811 10.043 0.628 1.00 0.00 O ATOM 0 H GLY A 42 21.084 12.203 0.250 1.00 0.00 H new ATOM 0 HA2 GLY A 42 20.487 11.575 2.856 1.00 0.00 H new ATOM 0 HA3 GLY A 42 19.090 11.022 1.953 1.00 0.00 H new ATOM 619 N PRO A 43 20.541 8.865 2.068 1.00 0.00 N ATOM 620 CA PRO A 43 21.180 7.577 1.782 1.00 0.00 C ATOM 621 C PRO A 43 20.846 7.061 0.386 1.00 0.00 C ATOM 622 O PRO A 43 19.680 7.006 -0.003 1.00 0.00 O ATOM 623 CB PRO A 43 20.597 6.647 2.849 1.00 0.00 C ATOM 624 CG PRO A 43 19.288 7.259 3.210 1.00 0.00 C ATOM 625 CD PRO A 43 19.474 8.745 3.075 1.00 0.00 C ATOM 0 HA PRO A 43 22.267 7.648 1.806 1.00 0.00 H new ATOM 0 HB2 PRO A 43 20.468 5.635 2.465 1.00 0.00 H new ATOM 0 HB3 PRO A 43 21.254 6.578 3.716 1.00 0.00 H new ATOM 0 HG2 PRO A 43 18.496 6.903 2.551 1.00 0.00 H new ATOM 0 HG3 PRO A 43 19.000 6.993 4.227 1.00 0.00 H new ATOM 0 HD2 PRO A 43 18.557 9.237 2.750 1.00 0.00 H new ATOM 0 HD3 PRO A 43 19.762 9.202 4.022 1.00 0.00 H new ATOM 633 N SER A 44 21.878 6.683 -0.362 1.00 0.00 N ATOM 634 CA SER A 44 21.693 6.175 -1.717 1.00 0.00 C ATOM 635 C SER A 44 22.016 4.685 -1.786 1.00 0.00 C ATOM 636 O SER A 44 23.170 4.281 -1.641 1.00 0.00 O ATOM 637 CB SER A 44 22.577 6.946 -2.699 1.00 0.00 C ATOM 638 OG SER A 44 22.057 6.877 -4.015 1.00 0.00 O ATOM 0 H SER A 44 22.850 6.719 -0.053 1.00 0.00 H new ATOM 0 HA SER A 44 20.648 6.317 -1.993 1.00 0.00 H new ATOM 0 HB2 SER A 44 22.649 7.988 -2.387 1.00 0.00 H new ATOM 0 HB3 SER A 44 23.587 6.537 -2.682 1.00 0.00 H new ATOM 0 HG SER A 44 22.639 7.379 -4.623 1.00 0.00 H new ATOM 644 N SER A 45 20.988 3.873 -2.009 1.00 0.00 N ATOM 645 CA SER A 45 21.160 2.427 -2.094 1.00 0.00 C ATOM 646 C SER A 45 20.221 1.829 -3.137 1.00 0.00 C ATOM 647 O SER A 45 19.002 1.839 -2.970 1.00 0.00 O ATOM 648 CB SER A 45 20.904 1.781 -0.731 1.00 0.00 C ATOM 649 OG SER A 45 19.638 2.156 -0.218 1.00 0.00 O ATOM 0 H SER A 45 20.027 4.191 -2.134 1.00 0.00 H new ATOM 0 HA SER A 45 22.187 2.225 -2.397 1.00 0.00 H new ATOM 0 HB2 SER A 45 20.955 0.696 -0.824 1.00 0.00 H new ATOM 0 HB3 SER A 45 21.686 2.078 -0.032 1.00 0.00 H new ATOM 0 HG SER A 45 18.996 2.231 -0.954 1.00 0.00 H new ATOM 655 N GLY A 46 20.799 1.308 -4.215 1.00 0.00 N ATOM 656 CA GLY A 46 20.000 0.713 -5.271 1.00 0.00 C ATOM 657 C GLY A 46 19.273 -0.536 -4.813 1.00 0.00 C ATOM 658 O GLY A 46 18.822 -0.581 -3.669 1.00 0.00 O ATOM 0 H GLY A 46 21.806 1.287 -4.376 1.00 0.00 H new ATOM 0 HA2 GLY A 46 19.273 1.443 -5.628 1.00 0.00 H new ATOM 0 HA3 GLY A 46 20.644 0.466 -6.115 1.00 0.00 H new TER 662 GLY A 46 HETATM 663 ZN ZN A 201 2.462 2.617 2.687 1.00 0.00 ZN