USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 310 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 180:sc= 0 USER MOD Single : A 3 SER OG : rot 16:sc= 0.945 USER MOD Single : A 5 SER OG : rot 0:sc= 0.882 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 HIS : no HD1:sc= -0.861 X(o=-0.86,f=-0.48) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-2.3!) USER MOD Single : A 26 SER OG : rot 180:sc= 0.0036 USER MOD Single : A 27 ASN : amide:sc= -0.944 K(o=-0.94,f=-5.1!) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.039) USER MOD Single : A 36 THR OG1 : rot -53:sc= 0.276 USER MOD Single : A 39 LYS NZ :NH3+ 164:sc= 0.355 (180deg=0.105) 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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.628 8.420 -32.216 1.00 0.00 N ATOM 2 CA GLY A 1 -13.797 8.784 -31.084 1.00 0.00 C ATOM 3 C GLY A 1 -14.549 8.722 -29.769 1.00 0.00 C ATOM 4 O GLY A 1 -15.661 9.236 -29.657 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.068 8.478 -33.091 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.977 7.448 -32.092 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.435 9.072 -32.278 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.937 8.116 -31.039 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -13.410 9.792 -31.231 1.00 0.00 H new ATOM 8 N SER A 2 -13.940 8.089 -28.771 1.00 0.00 N ATOM 9 CA SER A 2 -14.562 7.956 -27.458 1.00 0.00 C ATOM 10 C SER A 2 -14.225 9.153 -26.574 1.00 0.00 C ATOM 11 O SER A 2 -13.244 9.856 -26.810 1.00 0.00 O ATOM 12 CB SER A 2 -14.103 6.663 -26.782 1.00 0.00 C ATOM 13 OG SER A 2 -14.904 6.367 -25.651 1.00 0.00 O ATOM 0 H SER A 2 -13.017 7.661 -28.846 1.00 0.00 H new ATOM 0 HA SER A 2 -15.643 7.921 -27.596 1.00 0.00 H new ATOM 0 HB2 SER A 2 -14.154 5.839 -27.494 1.00 0.00 H new ATOM 0 HB3 SER A 2 -13.060 6.758 -26.478 1.00 0.00 H new ATOM 0 HG SER A 2 -14.592 5.535 -25.238 1.00 0.00 H new ATOM 19 N SER A 3 -15.048 9.377 -25.554 1.00 0.00 N ATOM 20 CA SER A 3 -14.841 10.491 -24.636 1.00 0.00 C ATOM 21 C SER A 3 -13.990 10.062 -23.445 1.00 0.00 C ATOM 22 O SER A 3 -14.365 9.166 -22.690 1.00 0.00 O ATOM 23 CB SER A 3 -16.186 11.033 -24.148 1.00 0.00 C ATOM 24 OG SER A 3 -16.783 10.151 -23.214 1.00 0.00 O ATOM 0 H SER A 3 -15.864 8.802 -25.343 1.00 0.00 H new ATOM 0 HA SER A 3 -14.313 11.279 -25.172 1.00 0.00 H new ATOM 0 HB2 SER A 3 -16.042 12.011 -23.689 1.00 0.00 H new ATOM 0 HB3 SER A 3 -16.854 11.175 -24.997 1.00 0.00 H new ATOM 0 HG SER A 3 -16.111 9.517 -22.887 1.00 0.00 H new ATOM 30 N GLY A 4 -12.840 10.710 -23.283 1.00 0.00 N ATOM 31 CA GLY A 4 -11.953 10.382 -22.182 1.00 0.00 C ATOM 32 C GLY A 4 -11.020 11.524 -21.830 1.00 0.00 C ATOM 33 O GLY A 4 -10.602 12.285 -22.703 1.00 0.00 O ATOM 0 H GLY A 4 -12.507 11.456 -23.894 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.547 10.119 -21.307 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -11.364 9.503 -22.443 1.00 0.00 H new ATOM 37 N SER A 5 -10.695 11.646 -20.547 1.00 0.00 N ATOM 38 CA SER A 5 -9.810 12.707 -20.080 1.00 0.00 C ATOM 39 C SER A 5 -8.369 12.213 -19.992 1.00 0.00 C ATOM 40 O SER A 5 -8.070 11.265 -19.265 1.00 0.00 O ATOM 41 CB SER A 5 -10.270 13.220 -18.714 1.00 0.00 C ATOM 42 OG SER A 5 -9.854 12.349 -17.676 1.00 0.00 O ATOM 0 H SER A 5 -11.031 11.023 -19.812 1.00 0.00 H new ATOM 0 HA SER A 5 -9.852 13.525 -20.800 1.00 0.00 H new ATOM 0 HB2 SER A 5 -9.865 14.217 -18.541 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.356 13.311 -18.703 1.00 0.00 H new ATOM 0 HG SER A 5 -9.357 11.597 -18.060 1.00 0.00 H new ATOM 48 N SER A 6 -7.481 12.862 -20.737 1.00 0.00 N ATOM 49 CA SER A 6 -6.071 12.488 -20.746 1.00 0.00 C ATOM 50 C SER A 6 -5.335 13.113 -19.565 1.00 0.00 C ATOM 51 O SER A 6 -5.581 14.263 -19.204 1.00 0.00 O ATOM 52 CB SER A 6 -5.415 12.922 -22.058 1.00 0.00 C ATOM 53 OG SER A 6 -5.949 12.204 -23.157 1.00 0.00 O ATOM 0 H SER A 6 -7.712 13.650 -21.343 1.00 0.00 H new ATOM 0 HA SER A 6 -6.008 11.403 -20.658 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.568 13.991 -22.209 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.339 12.759 -22.001 1.00 0.00 H new ATOM 0 HG SER A 6 -5.515 12.501 -23.984 1.00 0.00 H new ATOM 59 N GLY A 7 -4.430 12.345 -18.966 1.00 0.00 N ATOM 60 CA GLY A 7 -3.671 12.839 -17.832 1.00 0.00 C ATOM 61 C GLY A 7 -4.526 13.010 -16.593 1.00 0.00 C ATOM 62 O GLY A 7 -5.169 14.045 -16.411 1.00 0.00 O ATOM 0 H GLY A 7 -4.209 11.389 -19.246 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.856 12.148 -17.615 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -3.217 13.795 -18.091 1.00 0.00 H new ATOM 66 N HIS A 8 -4.537 11.993 -15.738 1.00 0.00 N ATOM 67 CA HIS A 8 -5.322 12.035 -14.509 1.00 0.00 C ATOM 68 C HIS A 8 -4.561 12.762 -13.403 1.00 0.00 C ATOM 69 O HIS A 8 -5.052 13.737 -12.837 1.00 0.00 O ATOM 70 CB HIS A 8 -5.673 10.618 -14.054 1.00 0.00 C ATOM 71 CG HIS A 8 -6.501 9.859 -15.046 1.00 0.00 C ATOM 72 ND1 HIS A 8 -6.305 8.523 -15.325 1.00 0.00 N ATOM 73 CD2 HIS A 8 -7.534 10.257 -15.825 1.00 0.00 C ATOM 74 CE1 HIS A 8 -7.180 8.132 -16.234 1.00 0.00 C ATOM 75 NE2 HIS A 8 -7.938 9.165 -16.554 1.00 0.00 N ATOM 0 H HIS A 8 -4.011 11.129 -15.873 1.00 0.00 H new ATOM 0 HA HIS A 8 -6.242 12.582 -14.714 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -4.752 10.067 -13.865 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -6.212 10.672 -13.108 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -7.961 11.248 -15.866 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -7.262 7.137 -16.646 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -8.700 9.154 -17.232 1.00 0.00 H new ATOM 83 N GLY A 9 -3.360 12.279 -13.102 1.00 0.00 N ATOM 84 CA GLY A 9 -2.552 12.894 -12.065 1.00 0.00 C ATOM 85 C GLY A 9 -1.644 11.899 -11.370 1.00 0.00 C ATOM 86 O GLY A 9 -2.097 11.112 -10.539 1.00 0.00 O ATOM 0 H GLY A 9 -2.932 11.473 -13.557 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.948 13.688 -12.503 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.206 13.361 -11.328 1.00 0.00 H new ATOM 90 N GLU A 10 -0.360 11.933 -11.710 1.00 0.00 N ATOM 91 CA GLU A 10 0.612 11.024 -11.114 1.00 0.00 C ATOM 92 C GLU A 10 1.458 11.744 -10.067 1.00 0.00 C ATOM 93 O GLU A 10 2.666 11.527 -9.973 1.00 0.00 O ATOM 94 CB GLU A 10 1.517 10.429 -12.195 1.00 0.00 C ATOM 95 CG GLU A 10 2.366 11.463 -12.915 1.00 0.00 C ATOM 96 CD GLU A 10 3.623 10.868 -13.519 1.00 0.00 C ATOM 97 OE1 GLU A 10 4.562 10.564 -12.755 1.00 0.00 O ATOM 98 OE2 GLU A 10 3.666 10.706 -14.757 1.00 0.00 O ATOM 0 H GLU A 10 0.032 12.580 -12.395 1.00 0.00 H new ATOM 0 HA GLU A 10 0.065 10.218 -10.624 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.172 9.686 -11.740 1.00 0.00 H new ATOM 0 HB3 GLU A 10 0.900 9.905 -12.925 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.774 11.929 -13.703 1.00 0.00 H new ATOM 0 HG3 GLU A 10 2.642 12.252 -12.215 1.00 0.00 H new ATOM 105 N ARG A 11 0.813 12.600 -9.281 1.00 0.00 N ATOM 106 CA ARG A 11 1.505 13.353 -8.242 1.00 0.00 C ATOM 107 C ARG A 11 1.106 12.857 -6.855 1.00 0.00 C ATOM 108 O ARG A 11 -0.067 12.596 -6.591 1.00 0.00 O ATOM 109 CB ARG A 11 1.195 14.845 -8.371 1.00 0.00 C ATOM 110 CG ARG A 11 1.709 15.677 -7.207 1.00 0.00 C ATOM 111 CD ARG A 11 1.729 17.159 -7.547 1.00 0.00 C ATOM 112 NE ARG A 11 2.596 17.915 -6.648 1.00 0.00 N ATOM 113 CZ ARG A 11 2.270 18.220 -5.397 1.00 0.00 C ATOM 114 NH1 ARG A 11 1.104 17.834 -4.899 1.00 0.00 N ATOM 115 NH2 ARG A 11 3.113 18.911 -4.640 1.00 0.00 N ATOM 0 H ARG A 11 -0.187 12.789 -9.344 1.00 0.00 H new ATOM 0 HA ARG A 11 2.577 13.200 -8.370 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.633 15.220 -9.296 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.116 14.978 -8.453 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.078 15.512 -6.334 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.714 15.350 -6.941 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.069 17.291 -8.574 1.00 0.00 H new ATOM 0 HD3 ARG A 11 0.716 17.557 -7.493 1.00 0.00 H new ATOM 0 HE ARG A 11 3.502 18.226 -7.000 1.00 0.00 H new ATOM 0 HH11 ARG A 11 0.454 17.301 -5.477 1.00 0.00 H new ATOM 0 HH12 ARG A 11 0.857 18.070 -3.938 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.012 19.208 -5.019 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.862 19.145 -3.679 1.00 0.00 H new ATOM 129 N GLY A 12 2.092 12.730 -5.971 1.00 0.00 N ATOM 130 CA GLY A 12 1.824 12.265 -4.623 1.00 0.00 C ATOM 131 C GLY A 12 1.377 10.817 -4.587 1.00 0.00 C ATOM 132 O GLY A 12 1.613 10.063 -5.531 1.00 0.00 O ATOM 0 H GLY A 12 3.071 12.941 -6.165 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.723 12.380 -4.017 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.054 12.891 -4.172 1.00 0.00 H new ATOM 136 N HIS A 13 0.731 10.425 -3.493 1.00 0.00 N ATOM 137 CA HIS A 13 0.252 9.057 -3.337 1.00 0.00 C ATOM 138 C HIS A 13 -1.052 9.025 -2.545 1.00 0.00 C ATOM 139 O HIS A 13 -1.054 9.200 -1.326 1.00 0.00 O ATOM 140 CB HIS A 13 1.308 8.201 -2.637 1.00 0.00 C ATOM 141 CG HIS A 13 2.637 8.206 -3.328 1.00 0.00 C ATOM 142 ND1 HIS A 13 3.022 7.235 -4.227 1.00 0.00 N ATOM 143 CD2 HIS A 13 3.673 9.074 -3.247 1.00 0.00 C ATOM 144 CE1 HIS A 13 4.238 7.504 -4.669 1.00 0.00 C ATOM 145 NE2 HIS A 13 4.655 8.615 -4.090 1.00 0.00 N ATOM 0 H HIS A 13 0.528 11.036 -2.702 1.00 0.00 H new ATOM 0 HA HIS A 13 0.064 8.649 -4.330 1.00 0.00 H new ATOM 0 HB2 HIS A 13 1.437 8.561 -1.616 1.00 0.00 H new ATOM 0 HB3 HIS A 13 0.946 7.175 -2.570 1.00 0.00 H new ATOM 0 HD2 HIS A 13 3.719 9.962 -2.634 1.00 0.00 H new ATOM 0 HE1 HIS A 13 4.796 6.915 -5.382 1.00 0.00 H new ATOM 0 HE2 HIS A 13 5.560 9.060 -4.244 1.00 0.00 H new ATOM 153 N ARG A 14 -2.159 8.802 -3.245 1.00 0.00 N ATOM 154 CA ARG A 14 -3.469 8.750 -2.608 1.00 0.00 C ATOM 155 C ARG A 14 -3.795 7.331 -2.150 1.00 0.00 C ATOM 156 O ARG A 14 -3.515 6.360 -2.854 1.00 0.00 O ATOM 157 CB ARG A 14 -4.549 9.246 -3.571 1.00 0.00 C ATOM 158 CG ARG A 14 -5.964 9.049 -3.054 1.00 0.00 C ATOM 159 CD ARG A 14 -6.962 8.924 -4.194 1.00 0.00 C ATOM 160 NE ARG A 14 -8.090 8.066 -3.843 1.00 0.00 N ATOM 161 CZ ARG A 14 -9.166 8.496 -3.193 1.00 0.00 C ATOM 162 NH1 ARG A 14 -9.259 9.766 -2.825 1.00 0.00 N ATOM 163 NH2 ARG A 14 -10.152 7.654 -2.909 1.00 0.00 N ATOM 0 H ARG A 14 -2.175 8.654 -4.254 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.445 9.400 -1.733 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.388 10.306 -3.769 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.443 8.724 -4.522 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.004 8.153 -2.434 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.240 9.890 -2.418 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.330 9.914 -4.464 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.459 8.520 -5.073 1.00 0.00 H new ATOM 0 HE ARG A 14 -8.050 7.083 -4.111 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.503 10.416 -3.041 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -10.086 10.093 -2.326 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -10.084 6.676 -3.190 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -10.978 7.985 -2.410 1.00 0.00 H new ATOM 177 N CYS A 15 -4.386 7.218 -0.966 1.00 0.00 N ATOM 178 CA CYS A 15 -4.749 5.919 -0.412 1.00 0.00 C ATOM 179 C CYS A 15 -5.926 5.314 -1.171 1.00 0.00 C ATOM 180 O CYS A 15 -6.652 6.017 -1.875 1.00 0.00 O ATOM 181 CB CYS A 15 -5.100 6.053 1.071 1.00 0.00 C ATOM 182 SG CYS A 15 -5.845 4.558 1.797 1.00 0.00 S ATOM 0 H CYS A 15 -4.624 8.011 -0.371 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.891 5.255 -0.517 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.196 6.302 1.626 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.790 6.887 1.196 1.00 0.00 H new ATOM 187 N SER A 16 -6.109 4.006 -1.023 1.00 0.00 N ATOM 188 CA SER A 16 -7.196 3.305 -1.697 1.00 0.00 C ATOM 189 C SER A 16 -8.321 2.978 -0.720 1.00 0.00 C ATOM 190 O SER A 16 -9.499 3.024 -1.074 1.00 0.00 O ATOM 191 CB SER A 16 -6.678 2.019 -2.344 1.00 0.00 C ATOM 192 OG SER A 16 -5.710 2.303 -3.340 1.00 0.00 O ATOM 0 H SER A 16 -5.519 3.410 -0.442 1.00 0.00 H new ATOM 0 HA SER A 16 -7.591 3.961 -2.473 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.241 1.375 -1.581 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.509 1.470 -2.786 1.00 0.00 H new ATOM 0 HG SER A 16 -5.393 1.465 -3.737 1.00 0.00 H new ATOM 198 N ASP A 17 -7.948 2.648 0.512 1.00 0.00 N ATOM 199 CA ASP A 17 -8.924 2.314 1.542 1.00 0.00 C ATOM 200 C ASP A 17 -9.867 3.486 1.798 1.00 0.00 C ATOM 201 O ASP A 17 -11.084 3.359 1.662 1.00 0.00 O ATOM 202 CB ASP A 17 -8.215 1.921 2.839 1.00 0.00 C ATOM 203 CG ASP A 17 -7.918 0.436 2.910 1.00 0.00 C ATOM 204 OD1 ASP A 17 -8.879 -0.360 2.961 1.00 0.00 O ATOM 205 OD2 ASP A 17 -6.724 0.069 2.913 1.00 0.00 O ATOM 0 H ASP A 17 -6.977 2.605 0.821 1.00 0.00 H new ATOM 0 HA ASP A 17 -9.513 1.468 1.188 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.283 2.479 2.923 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.835 2.206 3.689 1.00 0.00 H new ATOM 210 N CYS A 18 -9.296 4.626 2.171 1.00 0.00 N ATOM 211 CA CYS A 18 -10.084 5.821 2.448 1.00 0.00 C ATOM 212 C CYS A 18 -10.041 6.787 1.268 1.00 0.00 C ATOM 213 O CYS A 18 -11.069 7.314 0.845 1.00 0.00 O ATOM 214 CB CYS A 18 -9.568 6.517 3.710 1.00 0.00 C ATOM 215 SG CYS A 18 -7.780 6.868 3.686 1.00 0.00 S ATOM 0 H CYS A 18 -8.290 4.748 2.288 1.00 0.00 H new ATOM 0 HA CYS A 18 -11.118 5.515 2.607 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -10.110 7.453 3.843 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.794 5.893 4.575 1.00 0.00 H new ATOM 220 N GLY A 19 -8.842 7.014 0.739 1.00 0.00 N ATOM 221 CA GLY A 19 -8.687 7.916 -0.387 1.00 0.00 C ATOM 222 C GLY A 19 -7.854 9.135 -0.044 1.00 0.00 C ATOM 223 O GLY A 19 -7.799 10.095 -0.813 1.00 0.00 O ATOM 0 H GLY A 19 -7.976 6.589 1.070 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.220 7.382 -1.215 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -9.671 8.237 -0.729 1.00 0.00 H new ATOM 227 N LYS A 20 -7.206 9.099 1.115 1.00 0.00 N ATOM 228 CA LYS A 20 -6.372 10.209 1.560 1.00 0.00 C ATOM 229 C LYS A 20 -5.291 10.525 0.531 1.00 0.00 C ATOM 230 O LYS A 20 -5.197 9.868 -0.506 1.00 0.00 O ATOM 231 CB LYS A 20 -5.726 9.880 2.908 1.00 0.00 C ATOM 232 CG LYS A 20 -6.543 10.342 4.103 1.00 0.00 C ATOM 233 CD LYS A 20 -5.732 10.288 5.387 1.00 0.00 C ATOM 234 CE LYS A 20 -4.903 11.549 5.576 1.00 0.00 C ATOM 235 NZ LYS A 20 -4.608 11.809 7.012 1.00 0.00 N ATOM 0 H LYS A 20 -7.242 8.313 1.764 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.009 11.086 1.673 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.576 8.803 2.976 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.740 10.343 2.952 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.892 11.361 3.934 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.428 9.714 4.204 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.402 10.161 6.237 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.075 9.419 5.367 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.968 11.455 5.024 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.437 12.401 5.155 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.041 12.677 7.098 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.500 11.924 7.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.076 11.008 7.408 1.00 0.00 H new ATOM 249 N PHE A 21 -4.478 11.534 0.825 1.00 0.00 N ATOM 250 CA PHE A 21 -3.404 11.937 -0.076 1.00 0.00 C ATOM 251 C PHE A 21 -2.113 12.190 0.697 1.00 0.00 C ATOM 252 O PHE A 21 -2.141 12.560 1.871 1.00 0.00 O ATOM 253 CB PHE A 21 -3.803 13.194 -0.850 1.00 0.00 C ATOM 254 CG PHE A 21 -2.848 13.547 -1.955 1.00 0.00 C ATOM 255 CD1 PHE A 21 -2.935 12.924 -3.189 1.00 0.00 C ATOM 256 CD2 PHE A 21 -1.862 14.500 -1.758 1.00 0.00 C ATOM 257 CE1 PHE A 21 -2.058 13.246 -4.208 1.00 0.00 C ATOM 258 CE2 PHE A 21 -0.982 14.827 -2.772 1.00 0.00 C ATOM 259 CZ PHE A 21 -1.080 14.198 -3.999 1.00 0.00 C ATOM 0 H PHE A 21 -4.542 12.087 1.679 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.231 11.125 -0.782 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.798 13.050 -1.272 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.869 14.032 -0.156 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.697 12.178 -3.357 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.780 14.993 -0.801 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.138 12.754 -5.166 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.219 15.573 -2.606 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.393 14.451 -4.793 1.00 0.00 H new ATOM 269 N PHE A 22 -0.981 11.988 0.030 1.00 0.00 N ATOM 270 CA PHE A 22 0.321 12.193 0.654 1.00 0.00 C ATOM 271 C PHE A 22 1.351 12.648 -0.375 1.00 0.00 C ATOM 272 O PHE A 22 1.074 12.682 -1.575 1.00 0.00 O ATOM 273 CB PHE A 22 0.794 10.905 1.331 1.00 0.00 C ATOM 274 CG PHE A 22 -0.162 10.386 2.368 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.396 9.876 1.997 1.00 0.00 C ATOM 276 CD2 PHE A 22 0.174 10.409 3.711 1.00 0.00 C ATOM 277 CE1 PHE A 22 -2.277 9.399 2.949 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.703 9.933 4.668 1.00 0.00 C ATOM 279 CZ PHE A 22 -1.930 9.427 4.286 1.00 0.00 C ATOM 0 H PHE A 22 -0.939 11.683 -0.942 1.00 0.00 H new ATOM 0 HA PHE A 22 0.216 12.974 1.407 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.944 10.138 0.571 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.762 11.084 1.798 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.672 9.851 0.953 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.132 10.803 4.015 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.236 9.005 2.648 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.429 9.957 5.712 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.617 9.054 5.031 1.00 0.00 H new ATOM 289 N LEU A 23 2.541 12.996 0.102 1.00 0.00 N ATOM 290 CA LEU A 23 3.614 13.450 -0.776 1.00 0.00 C ATOM 291 C LEU A 23 4.847 12.563 -0.633 1.00 0.00 C ATOM 292 O LEU A 23 5.566 12.322 -1.602 1.00 0.00 O ATOM 293 CB LEU A 23 3.978 14.902 -0.461 1.00 0.00 C ATOM 294 CG LEU A 23 2.964 15.959 -0.900 1.00 0.00 C ATOM 295 CD1 LEU A 23 2.831 15.973 -2.415 1.00 0.00 C ATOM 296 CD2 LEU A 23 1.613 15.705 -0.246 1.00 0.00 C ATOM 0 H LEU A 23 2.787 12.973 1.092 1.00 0.00 H new ATOM 0 HA LEU A 23 3.260 13.385 -1.805 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.125 14.993 0.615 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.934 15.126 -0.934 1.00 0.00 H new ATOM 0 HG LEU A 23 3.323 16.937 -0.578 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.105 16.731 -2.710 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.798 16.203 -2.863 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.494 14.995 -2.760 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.903 16.466 -0.569 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.247 14.721 -0.538 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.720 15.746 0.838 1.00 0.00 H new ATOM 308 N GLN A 24 5.082 12.077 0.582 1.00 0.00 N ATOM 309 CA GLN A 24 6.227 11.215 0.851 1.00 0.00 C ATOM 310 C GLN A 24 5.798 9.755 0.946 1.00 0.00 C ATOM 311 O GLN A 24 5.026 9.380 1.828 1.00 0.00 O ATOM 312 CB GLN A 24 6.919 11.640 2.147 1.00 0.00 C ATOM 313 CG GLN A 24 7.319 13.107 2.170 1.00 0.00 C ATOM 314 CD GLN A 24 8.659 13.358 1.509 1.00 0.00 C ATOM 315 OE1 GLN A 24 9.033 12.671 0.557 1.00 0.00 O ATOM 316 NE2 GLN A 24 9.392 14.345 2.010 1.00 0.00 N ATOM 0 H GLN A 24 4.495 12.265 1.395 1.00 0.00 H new ATOM 0 HA GLN A 24 6.928 11.316 0.023 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.254 11.440 2.987 1.00 0.00 H new ATOM 0 HB3 GLN A 24 7.809 11.027 2.292 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.553 13.696 1.665 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.358 13.453 3.203 1.00 0.00 H new ATOM 0 HE21 GLN A 24 9.044 14.889 2.799 1.00 0.00 H new ATOM 0 HE22 GLN A 24 10.303 14.559 1.605 1.00 0.00 H new ATOM 325 N ALA A 25 6.303 8.934 0.030 1.00 0.00 N ATOM 326 CA ALA A 25 5.973 7.514 0.012 1.00 0.00 C ATOM 327 C ALA A 25 5.848 6.961 1.427 1.00 0.00 C ATOM 328 O ALA A 25 4.784 6.490 1.828 1.00 0.00 O ATOM 329 CB ALA A 25 7.024 6.739 -0.769 1.00 0.00 C ATOM 0 H ALA A 25 6.942 9.228 -0.709 1.00 0.00 H new ATOM 0 HA ALA A 25 5.008 7.396 -0.482 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.766 5.680 -0.775 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.062 7.109 -1.794 1.00 0.00 H new ATOM 0 HB3 ALA A 25 7.998 6.872 -0.299 1.00 0.00 H new ATOM 335 N SER A 26 6.941 7.022 2.180 1.00 0.00 N ATOM 336 CA SER A 26 6.955 6.522 3.550 1.00 0.00 C ATOM 337 C SER A 26 5.671 6.905 4.280 1.00 0.00 C ATOM 338 O SER A 26 4.950 6.044 4.783 1.00 0.00 O ATOM 339 CB SER A 26 8.167 7.073 4.304 1.00 0.00 C ATOM 340 OG SER A 26 9.362 6.858 3.574 1.00 0.00 O ATOM 0 H SER A 26 7.829 7.413 1.865 1.00 0.00 H new ATOM 0 HA SER A 26 7.022 5.435 3.514 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.034 8.140 4.483 1.00 0.00 H new ATOM 0 HB3 SER A 26 8.242 6.593 5.280 1.00 0.00 H new ATOM 0 HG SER A 26 10.122 7.220 4.076 1.00 0.00 H new ATOM 346 N ASN A 27 5.392 8.203 4.333 1.00 0.00 N ATOM 347 CA ASN A 27 4.196 8.701 5.002 1.00 0.00 C ATOM 348 C ASN A 27 2.946 8.007 4.469 1.00 0.00 C ATOM 349 O ASN A 27 1.995 7.761 5.211 1.00 0.00 O ATOM 350 CB ASN A 27 4.073 10.214 4.813 1.00 0.00 C ATOM 351 CG ASN A 27 5.236 10.970 5.426 1.00 0.00 C ATOM 352 OD1 ASN A 27 6.397 10.701 5.117 1.00 0.00 O ATOM 353 ND2 ASN A 27 4.929 11.921 6.300 1.00 0.00 N ATOM 0 H ASN A 27 5.978 8.929 3.921 1.00 0.00 H new ATOM 0 HA ASN A 27 4.287 8.481 6.066 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.016 10.441 3.748 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.142 10.559 5.262 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.670 12.463 6.745 1.00 0.00 H new ATOM 0 HD22 ASN A 27 3.952 12.110 6.526 1.00 0.00 H new ATOM 360 N PHE A 28 2.955 7.694 3.177 1.00 0.00 N ATOM 361 CA PHE A 28 1.823 7.029 2.544 1.00 0.00 C ATOM 362 C PHE A 28 1.760 5.559 2.947 1.00 0.00 C ATOM 363 O PHE A 28 0.681 4.969 3.016 1.00 0.00 O ATOM 364 CB PHE A 28 1.921 7.148 1.021 1.00 0.00 C ATOM 365 CG PHE A 28 0.985 6.231 0.287 1.00 0.00 C ATOM 366 CD1 PHE A 28 -0.294 6.646 -0.046 1.00 0.00 C ATOM 367 CD2 PHE A 28 1.385 4.953 -0.071 1.00 0.00 C ATOM 368 CE1 PHE A 28 -1.157 5.803 -0.721 1.00 0.00 C ATOM 369 CE2 PHE A 28 0.527 4.106 -0.747 1.00 0.00 C ATOM 370 CZ PHE A 28 -0.746 4.533 -1.073 1.00 0.00 C ATOM 0 H PHE A 28 3.734 7.890 2.549 1.00 0.00 H new ATOM 0 HA PHE A 28 0.910 7.519 2.882 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.711 8.177 0.731 1.00 0.00 H new ATOM 0 HB3 PHE A 28 2.944 6.933 0.713 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -0.621 7.639 0.225 1.00 0.00 H new ATOM 0 HD2 PHE A 28 2.379 4.615 0.181 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -2.152 6.138 -0.973 1.00 0.00 H new ATOM 0 HE2 PHE A 28 0.851 3.113 -1.020 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.418 3.874 -1.602 1.00 0.00 H new ATOM 380 N ILE A 29 2.923 4.974 3.213 1.00 0.00 N ATOM 381 CA ILE A 29 3.001 3.574 3.610 1.00 0.00 C ATOM 382 C ILE A 29 2.521 3.382 5.045 1.00 0.00 C ATOM 383 O ILE A 29 1.708 2.501 5.325 1.00 0.00 O ATOM 384 CB ILE A 29 4.437 3.032 3.484 1.00 0.00 C ATOM 385 CG1 ILE A 29 4.948 3.209 2.053 1.00 0.00 C ATOM 386 CG2 ILE A 29 4.488 1.567 3.893 1.00 0.00 C ATOM 387 CD1 ILE A 29 6.394 2.802 1.873 1.00 0.00 C ATOM 0 H ILE A 29 3.824 5.448 3.161 1.00 0.00 H new ATOM 0 HA ILE A 29 2.351 3.018 2.934 1.00 0.00 H new ATOM 0 HB ILE A 29 5.084 3.599 4.154 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.327 2.620 1.378 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.834 4.253 1.762 1.00 0.00 H new ATOM 0 HG21 ILE A 29 5.509 1.198 3.799 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.160 1.466 4.928 1.00 0.00 H new ATOM 0 HG23 ILE A 29 3.831 0.986 3.246 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.688 2.954 0.835 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.026 3.408 2.522 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.511 1.750 2.133 1.00 0.00 H new ATOM 399 N GLN A 30 3.028 4.214 5.949 1.00 0.00 N ATOM 400 CA GLN A 30 2.650 4.136 7.355 1.00 0.00 C ATOM 401 C GLN A 30 1.177 4.487 7.543 1.00 0.00 C ATOM 402 O GLN A 30 0.648 4.413 8.652 1.00 0.00 O ATOM 403 CB GLN A 30 3.521 5.075 8.192 1.00 0.00 C ATOM 404 CG GLN A 30 4.992 5.039 7.813 1.00 0.00 C ATOM 405 CD GLN A 30 5.893 5.548 8.921 1.00 0.00 C ATOM 406 OE1 GLN A 30 5.942 4.973 10.009 1.00 0.00 O ATOM 407 NE2 GLN A 30 6.612 6.631 8.650 1.00 0.00 N ATOM 0 H GLN A 30 3.701 4.949 5.733 1.00 0.00 H new ATOM 0 HA GLN A 30 2.806 3.111 7.691 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.151 6.094 8.082 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.419 4.810 9.244 1.00 0.00 H new ATOM 0 HG2 GLN A 30 5.274 4.016 7.562 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.147 5.641 6.918 1.00 0.00 H new ATOM 0 HE21 GLN A 30 6.540 7.075 7.735 1.00 0.00 H new ATOM 0 HE22 GLN A 30 7.236 7.019 9.357 1.00 0.00 H new ATOM 416 N HIS A 31 0.521 4.868 6.452 1.00 0.00 N ATOM 417 CA HIS A 31 -0.891 5.230 6.496 1.00 0.00 C ATOM 418 C HIS A 31 -1.766 4.061 6.053 1.00 0.00 C ATOM 419 O HIS A 31 -2.845 3.838 6.602 1.00 0.00 O ATOM 420 CB HIS A 31 -1.156 6.446 5.608 1.00 0.00 C ATOM 421 CG HIS A 31 -2.582 6.564 5.164 1.00 0.00 C ATOM 422 ND1 HIS A 31 -3.561 7.164 5.928 1.00 0.00 N ATOM 423 CD2 HIS A 31 -3.191 6.156 4.026 1.00 0.00 C ATOM 424 CE1 HIS A 31 -4.711 7.118 5.280 1.00 0.00 C ATOM 425 NE2 HIS A 31 -4.514 6.512 4.123 1.00 0.00 N ATOM 0 H HIS A 31 0.945 4.934 5.526 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.144 5.480 7.526 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.877 7.349 6.150 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.514 6.391 4.729 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -3.419 7.578 6.849 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.724 5.646 3.197 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.653 7.509 5.636 1.00 0.00 H new ATOM 433 N ARG A 32 -1.293 3.319 5.057 1.00 0.00 N ATOM 434 CA ARG A 32 -2.033 2.175 4.539 1.00 0.00 C ATOM 435 C ARG A 32 -2.121 1.066 5.584 1.00 0.00 C ATOM 436 O ARG A 32 -2.870 0.103 5.420 1.00 0.00 O ATOM 437 CB ARG A 32 -1.367 1.642 3.269 1.00 0.00 C ATOM 438 CG ARG A 32 -1.330 2.649 2.132 1.00 0.00 C ATOM 439 CD ARG A 32 -2.602 2.598 1.301 1.00 0.00 C ATOM 440 NE ARG A 32 -2.750 1.323 0.605 1.00 0.00 N ATOM 441 CZ ARG A 32 -3.924 0.810 0.252 1.00 0.00 C ATOM 442 NH1 ARG A 32 -5.045 1.461 0.529 1.00 0.00 N ATOM 443 NH2 ARG A 32 -3.977 -0.356 -0.378 1.00 0.00 N ATOM 0 H ARG A 32 -0.401 3.490 4.593 1.00 0.00 H new ATOM 0 HA ARG A 32 -3.043 2.506 4.299 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.348 1.335 3.505 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.899 0.751 2.936 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.199 3.652 2.537 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.469 2.448 1.494 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.464 2.760 1.948 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.592 3.409 0.573 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.906 0.797 0.377 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -5.008 2.358 1.014 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -5.945 1.065 0.257 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -3.116 -0.860 -0.592 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -4.879 -0.749 -0.649 1.00 0.00 H new ATOM 457 N ARG A 33 -1.352 1.210 6.658 1.00 0.00 N ATOM 458 CA ARG A 33 -1.341 0.220 7.728 1.00 0.00 C ATOM 459 C ARG A 33 -2.601 0.331 8.583 1.00 0.00 C ATOM 460 O ARG A 33 -3.243 -0.674 8.891 1.00 0.00 O ATOM 461 CB ARG A 33 -0.100 0.399 8.605 1.00 0.00 C ATOM 462 CG ARG A 33 0.953 1.307 7.992 1.00 0.00 C ATOM 463 CD ARG A 33 2.351 0.933 8.458 1.00 0.00 C ATOM 464 NE ARG A 33 2.750 1.682 9.647 1.00 0.00 N ATOM 465 CZ ARG A 33 3.761 1.328 10.432 1.00 0.00 C ATOM 466 NH1 ARG A 33 4.472 0.243 10.156 1.00 0.00 N ATOM 467 NH2 ARG A 33 4.064 2.060 11.497 1.00 0.00 N ATOM 0 H ARG A 33 -0.728 2.003 6.810 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.316 -0.770 7.273 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.403 0.807 9.569 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.343 -0.578 8.797 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.902 1.243 6.905 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.743 2.342 8.261 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.388 -0.135 8.673 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.063 1.121 7.655 1.00 0.00 H new ATOM 0 HE ARG A 33 2.224 2.522 9.887 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.243 -0.323 9.339 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.248 -0.026 10.761 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.520 2.895 11.713 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.841 1.787 12.099 1.00 0.00 H new ATOM 481 N ILE A 34 -2.946 1.556 8.962 1.00 0.00 N ATOM 482 CA ILE A 34 -4.128 1.797 9.780 1.00 0.00 C ATOM 483 C ILE A 34 -5.279 0.886 9.366 1.00 0.00 C ATOM 484 O ILE A 34 -6.008 0.365 10.210 1.00 0.00 O ATOM 485 CB ILE A 34 -4.590 3.263 9.685 1.00 0.00 C ATOM 486 CG1 ILE A 34 -5.422 3.478 8.419 1.00 0.00 C ATOM 487 CG2 ILE A 34 -3.389 4.198 9.701 1.00 0.00 C ATOM 488 CD1 ILE A 34 -5.987 4.876 8.297 1.00 0.00 C ATOM 0 H ILE A 34 -2.424 2.397 8.716 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.847 1.579 10.810 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.214 3.489 10.550 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.803 3.268 7.547 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -6.243 2.761 8.407 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.731 5.231 9.633 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.833 4.060 10.628 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.742 3.974 8.853 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.565 4.956 7.376 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.633 5.083 9.150 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.171 5.598 8.276 1.00 0.00 H new ATOM 500 N HIS A 35 -5.435 0.696 8.059 1.00 0.00 N ATOM 501 CA HIS A 35 -6.496 -0.155 7.532 1.00 0.00 C ATOM 502 C HIS A 35 -6.161 -1.630 7.735 1.00 0.00 C ATOM 503 O HIS A 35 -7.049 -2.455 7.949 1.00 0.00 O ATOM 504 CB HIS A 35 -6.715 0.130 6.046 1.00 0.00 C ATOM 505 CG HIS A 35 -6.815 1.589 5.724 1.00 0.00 C ATOM 506 ND1 HIS A 35 -7.965 2.326 5.918 1.00 0.00 N ATOM 507 CD2 HIS A 35 -5.899 2.450 5.221 1.00 0.00 C ATOM 508 CE1 HIS A 35 -7.752 3.575 5.546 1.00 0.00 C ATOM 509 NE2 HIS A 35 -6.506 3.677 5.119 1.00 0.00 N ATOM 0 H HIS A 35 -4.841 1.120 7.346 1.00 0.00 H new ATOM 0 HA HIS A 35 -7.413 0.069 8.077 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.893 -0.304 5.476 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.627 -0.369 5.719 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -8.842 1.963 6.290 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.880 2.215 4.950 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.474 4.377 5.584 1.00 0.00 H new ATOM 517 N THR A 36 -4.874 -1.954 7.667 1.00 0.00 N ATOM 518 CA THR A 36 -4.422 -3.329 7.841 1.00 0.00 C ATOM 519 C THR A 36 -4.741 -3.839 9.242 1.00 0.00 C ATOM 520 O THR A 36 -5.385 -4.875 9.404 1.00 0.00 O ATOM 521 CB THR A 36 -2.907 -3.458 7.593 1.00 0.00 C ATOM 522 OG1 THR A 36 -2.181 -2.853 8.669 1.00 0.00 O ATOM 523 CG2 THR A 36 -2.516 -2.801 6.278 1.00 0.00 C ATOM 0 H THR A 36 -4.126 -1.283 7.493 1.00 0.00 H new ATOM 0 HA THR A 36 -4.956 -3.933 7.107 1.00 0.00 H new ATOM 0 HB THR A 36 -2.659 -4.518 7.539 1.00 0.00 H new ATOM 0 HG1 THR A 36 -2.493 -1.933 8.798 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.442 -2.905 6.125 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.048 -3.283 5.458 1.00 0.00 H new ATOM 0 HG23 THR A 36 -2.778 -1.743 6.308 1.00 0.00 H new ATOM 531 N GLY A 37 -4.287 -3.104 10.252 1.00 0.00 N ATOM 532 CA GLY A 37 -4.535 -3.498 11.627 1.00 0.00 C ATOM 533 C GLY A 37 -5.908 -4.114 11.814 1.00 0.00 C ATOM 534 O GLY A 37 -6.033 -5.211 12.358 1.00 0.00 O ATOM 0 H GLY A 37 -3.752 -2.243 10.143 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.774 -4.212 11.940 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.440 -2.626 12.275 1.00 0.00 H new ATOM 538 N GLU A 38 -6.939 -3.406 11.365 1.00 0.00 N ATOM 539 CA GLU A 38 -8.309 -3.889 11.489 1.00 0.00 C ATOM 540 C GLU A 38 -8.817 -4.434 10.157 1.00 0.00 C ATOM 541 O GLU A 38 -8.216 -4.200 9.108 1.00 0.00 O ATOM 542 CB GLU A 38 -9.227 -2.767 11.977 1.00 0.00 C ATOM 543 CG GLU A 38 -9.185 -2.556 13.481 1.00 0.00 C ATOM 544 CD GLU A 38 -7.781 -2.307 13.996 1.00 0.00 C ATOM 545 OE1 GLU A 38 -7.087 -3.290 14.329 1.00 0.00 O ATOM 546 OE2 GLU A 38 -7.376 -1.128 14.066 1.00 0.00 O ATOM 0 H GLU A 38 -6.852 -2.496 10.912 1.00 0.00 H new ATOM 0 HA GLU A 38 -8.317 -4.698 12.219 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -8.947 -1.838 11.480 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -10.251 -2.991 11.679 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -9.820 -1.709 13.743 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -9.601 -3.432 13.979 1.00 0.00 H new ATOM 553 N LYS A 39 -9.927 -5.162 10.207 1.00 0.00 N ATOM 554 CA LYS A 39 -10.518 -5.740 9.006 1.00 0.00 C ATOM 555 C LYS A 39 -12.040 -5.662 9.057 1.00 0.00 C ATOM 556 O LYS A 39 -12.671 -6.013 10.054 1.00 0.00 O ATOM 557 CB LYS A 39 -10.076 -7.197 8.846 1.00 0.00 C ATOM 558 CG LYS A 39 -10.547 -7.836 7.551 1.00 0.00 C ATOM 559 CD LYS A 39 -10.272 -9.330 7.535 1.00 0.00 C ATOM 560 CE LYS A 39 -11.363 -10.106 8.257 1.00 0.00 C ATOM 561 NZ LYS A 39 -12.629 -10.142 7.475 1.00 0.00 N ATOM 0 H LYS A 39 -10.436 -5.366 11.067 1.00 0.00 H new ATOM 0 HA LYS A 39 -10.171 -5.165 8.147 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -8.988 -7.245 8.890 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -10.455 -7.778 9.687 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -11.615 -7.660 7.425 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -10.044 -7.363 6.707 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -10.199 -9.676 6.504 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -9.310 -9.529 8.007 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -11.022 -11.124 8.443 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -11.550 -9.650 9.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -13.249 -10.887 7.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -13.109 -9.222 7.548 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -12.415 -10.342 6.477 1.00 0.00 H new ATOM 575 N PRO A 40 -12.647 -5.192 7.956 1.00 0.00 N ATOM 576 CA PRO A 40 -14.103 -5.059 7.850 1.00 0.00 C ATOM 577 C PRO A 40 -14.805 -6.411 7.779 1.00 0.00 C ATOM 578 O PRO A 40 -14.167 -7.442 7.563 1.00 0.00 O ATOM 579 CB PRO A 40 -14.294 -4.288 6.542 1.00 0.00 C ATOM 580 CG PRO A 40 -13.077 -4.594 5.740 1.00 0.00 C ATOM 581 CD PRO A 40 -11.958 -4.755 6.730 1.00 0.00 C ATOM 0 HA PRO A 40 -14.531 -4.562 8.720 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -15.199 -4.605 6.024 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -14.389 -3.218 6.724 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -13.214 -5.503 5.155 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -12.862 -3.791 5.035 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -11.228 -5.492 6.395 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -11.420 -3.820 6.883 1.00 0.00 H new ATOM 589 N SER A 41 -16.121 -6.400 7.961 1.00 0.00 N ATOM 590 CA SER A 41 -16.909 -7.626 7.921 1.00 0.00 C ATOM 591 C SER A 41 -17.546 -7.818 6.548 1.00 0.00 C ATOM 592 O SER A 41 -17.516 -8.911 5.984 1.00 0.00 O ATOM 593 CB SER A 41 -17.994 -7.596 8.999 1.00 0.00 C ATOM 594 OG SER A 41 -17.424 -7.590 10.296 1.00 0.00 O ATOM 0 H SER A 41 -16.665 -5.555 8.138 1.00 0.00 H new ATOM 0 HA SER A 41 -16.240 -8.465 8.113 1.00 0.00 H new ATOM 0 HB2 SER A 41 -18.617 -6.711 8.868 1.00 0.00 H new ATOM 0 HB3 SER A 41 -18.645 -8.463 8.888 1.00 0.00 H new ATOM 0 HG SER A 41 -18.138 -7.569 10.967 1.00 0.00 H new ATOM 600 N GLY A 42 -18.123 -6.745 6.015 1.00 0.00 N ATOM 601 CA GLY A 42 -18.759 -6.814 4.712 1.00 0.00 C ATOM 602 C GLY A 42 -17.903 -7.531 3.686 1.00 0.00 C ATOM 603 O GLY A 42 -18.065 -8.725 3.436 1.00 0.00 O ATOM 0 H GLY A 42 -18.161 -5.829 6.462 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -19.716 -7.328 4.805 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -18.972 -5.804 4.361 1.00 0.00 H new ATOM 607 N PRO A 43 -16.967 -6.792 3.072 1.00 0.00 N ATOM 608 CA PRO A 43 -16.065 -7.343 2.056 1.00 0.00 C ATOM 609 C PRO A 43 -15.049 -8.314 2.649 1.00 0.00 C ATOM 610 O PRO A 43 -14.709 -8.228 3.829 1.00 0.00 O ATOM 611 CB PRO A 43 -15.358 -6.105 1.500 1.00 0.00 C ATOM 612 CG PRO A 43 -15.422 -5.105 2.602 1.00 0.00 C ATOM 613 CD PRO A 43 -16.717 -5.362 3.321 1.00 0.00 C ATOM 0 HA PRO A 43 -16.603 -7.918 1.302 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -14.327 -6.328 1.227 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -15.853 -5.736 0.602 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -14.573 -5.213 3.277 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -15.389 -4.089 2.209 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -16.634 -5.148 4.387 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -17.523 -4.739 2.932 1.00 0.00 H new ATOM 621 N SER A 44 -14.568 -9.238 1.823 1.00 0.00 N ATOM 622 CA SER A 44 -13.594 -10.228 2.267 1.00 0.00 C ATOM 623 C SER A 44 -12.524 -10.452 1.202 1.00 0.00 C ATOM 624 O SER A 44 -12.824 -10.521 0.010 1.00 0.00 O ATOM 625 CB SER A 44 -14.291 -11.550 2.593 1.00 0.00 C ATOM 626 OG SER A 44 -15.197 -11.397 3.671 1.00 0.00 O ATOM 0 H SER A 44 -14.837 -9.321 0.843 1.00 0.00 H new ATOM 0 HA SER A 44 -13.112 -9.849 3.168 1.00 0.00 H new ATOM 0 HB2 SER A 44 -14.825 -11.910 1.713 1.00 0.00 H new ATOM 0 HB3 SER A 44 -13.546 -12.305 2.844 1.00 0.00 H new ATOM 0 HG SER A 44 -15.630 -12.256 3.858 1.00 0.00 H new ATOM 632 N SER A 45 -11.275 -10.566 1.642 1.00 0.00 N ATOM 633 CA SER A 45 -10.159 -10.779 0.728 1.00 0.00 C ATOM 634 C SER A 45 -10.317 -12.097 -0.024 1.00 0.00 C ATOM 635 O SER A 45 -10.607 -13.134 0.572 1.00 0.00 O ATOM 636 CB SER A 45 -8.835 -10.772 1.495 1.00 0.00 C ATOM 637 OG SER A 45 -7.775 -10.306 0.679 1.00 0.00 O ATOM 0 H SER A 45 -11.010 -10.514 2.626 1.00 0.00 H new ATOM 0 HA SER A 45 -10.155 -9.965 0.003 1.00 0.00 H new ATOM 0 HB2 SER A 45 -8.925 -10.137 2.377 1.00 0.00 H new ATOM 0 HB3 SER A 45 -8.611 -11.778 1.848 1.00 0.00 H new ATOM 0 HG SER A 45 -6.941 -10.310 1.193 1.00 0.00 H new ATOM 643 N GLY A 46 -10.123 -12.048 -1.338 1.00 0.00 N ATOM 644 CA GLY A 46 -10.248 -13.243 -2.152 1.00 0.00 C ATOM 645 C GLY A 46 -9.449 -13.157 -3.437 1.00 0.00 C ATOM 646 O GLY A 46 -8.460 -12.427 -3.479 1.00 0.00 O ATOM 0 H GLY A 46 -9.881 -11.202 -1.854 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -9.914 -14.107 -1.577 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -11.299 -13.407 -2.392 1.00 0.00 H new TER 650 GLY A 46 HETATM 651 ZN ZN A 201 -6.261 5.341 4.019 1.00 0.00 ZN