USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=15 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 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 26 SER OG : rot 180:sc= -0.145 USER MOD Set 1.2: A 27 ASN : amide:sc= -1.85! C(o=-2!,f=-7.2!) USER MOD Single : A 1 GLY N :NH3+ -106:sc= 0.0575 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc=-0.00762 USER MOD Single : A 5 SER OG : rot 180:sc= 0.039 USER MOD Single : A 6 SER OG : rot 14:sc= 0.676! USER MOD Single : A 8 HIS : no HD1:sc= -0.415 K(o=-0.41,f=-2.7!) USER MOD Single : A 13 HIS :FLIP no HD1:sc= -1.02 F(o=-1.6,f=-1) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 156:sc= -0.0598 (180deg=-0.368) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= -0.0323 K(o=-0.032,f=-1.9) USER MOD Single : A 31 HIS : no HE2:sc= -4.5 K(o=-4.5,f=-7.4!) USER MOD Single : A 36 THR OG1 : rot -14:sc= 1.18 USER MOD Single : A 39 LYS NZ :NH3+ -155:sc= -0.156 (180deg=-0.633) USER MOD Single : A 41 SER OG : rot 11:sc= 0.735 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 2.053 16.294 -27.902 1.00 0.00 N ATOM 2 CA GLY A 1 1.068 15.359 -27.391 1.00 0.00 C ATOM 3 C GLY A 1 -0.353 15.793 -27.689 1.00 0.00 C ATOM 4 O GLY A 1 -0.602 16.959 -27.996 1.00 0.00 O ATOM 0 H1 GLY A 1 2.513 15.889 -28.742 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.584 17.186 -28.160 1.00 0.00 H new ATOM 0 H3 GLY A 1 2.769 16.479 -27.170 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.244 14.376 -27.828 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.195 15.256 -26.313 1.00 0.00 H new ATOM 8 N SER A 2 -1.289 14.853 -27.600 1.00 0.00 N ATOM 9 CA SER A 2 -2.692 15.143 -27.868 1.00 0.00 C ATOM 10 C SER A 2 -3.580 14.616 -26.744 1.00 0.00 C ATOM 11 O SER A 2 -4.468 15.317 -26.260 1.00 0.00 O ATOM 12 CB SER A 2 -3.117 14.525 -29.201 1.00 0.00 C ATOM 13 OG SER A 2 -2.908 15.430 -30.272 1.00 0.00 O ATOM 0 H SER A 2 -1.100 13.884 -27.344 1.00 0.00 H new ATOM 0 HA SER A 2 -2.809 16.225 -27.924 1.00 0.00 H new ATOM 0 HB2 SER A 2 -2.552 13.610 -29.378 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.170 14.246 -29.157 1.00 0.00 H new ATOM 0 HG SER A 2 -3.186 15.011 -31.113 1.00 0.00 H new ATOM 19 N SER A 3 -3.333 13.376 -26.336 1.00 0.00 N ATOM 20 CA SER A 3 -4.112 12.752 -25.272 1.00 0.00 C ATOM 21 C SER A 3 -3.199 12.057 -24.267 1.00 0.00 C ATOM 22 O SER A 3 -2.010 11.866 -24.519 1.00 0.00 O ATOM 23 CB SER A 3 -5.102 11.745 -25.860 1.00 0.00 C ATOM 24 OG SER A 3 -6.067 11.357 -24.897 1.00 0.00 O ATOM 0 H SER A 3 -2.600 12.783 -26.725 1.00 0.00 H new ATOM 0 HA SER A 3 -4.666 13.535 -24.753 1.00 0.00 H new ATOM 0 HB2 SER A 3 -5.602 12.183 -26.724 1.00 0.00 H new ATOM 0 HB3 SER A 3 -4.564 10.866 -26.215 1.00 0.00 H new ATOM 0 HG SER A 3 -6.689 10.714 -25.298 1.00 0.00 H new ATOM 30 N GLY A 4 -3.765 11.681 -23.124 1.00 0.00 N ATOM 31 CA GLY A 4 -2.989 11.012 -22.096 1.00 0.00 C ATOM 32 C GLY A 4 -1.731 11.775 -21.730 1.00 0.00 C ATOM 33 O GLY A 4 -0.629 11.393 -22.123 1.00 0.00 O ATOM 0 H GLY A 4 -4.747 11.828 -22.892 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.605 10.884 -21.206 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.718 10.014 -22.441 1.00 0.00 H new ATOM 37 N SER A 5 -1.896 12.857 -20.976 1.00 0.00 N ATOM 38 CA SER A 5 -0.765 13.679 -20.561 1.00 0.00 C ATOM 39 C SER A 5 -0.113 13.112 -19.304 1.00 0.00 C ATOM 40 O SER A 5 0.931 13.591 -18.863 1.00 0.00 O ATOM 41 CB SER A 5 -1.219 15.118 -20.309 1.00 0.00 C ATOM 42 OG SER A 5 -2.449 15.149 -19.606 1.00 0.00 O ATOM 0 H SER A 5 -2.802 13.185 -20.640 1.00 0.00 H new ATOM 0 HA SER A 5 -0.029 13.673 -21.365 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.457 15.648 -19.738 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.327 15.640 -21.260 1.00 0.00 H new ATOM 0 HG SER A 5 -2.717 16.080 -19.456 1.00 0.00 H new ATOM 48 N SER A 6 -0.738 12.088 -18.731 1.00 0.00 N ATOM 49 CA SER A 6 -0.222 11.456 -17.522 1.00 0.00 C ATOM 50 C SER A 6 -0.031 9.957 -17.732 1.00 0.00 C ATOM 51 O SER A 6 -0.979 9.235 -18.035 1.00 0.00 O ATOM 52 CB SER A 6 -1.172 11.701 -16.349 1.00 0.00 C ATOM 53 OG SER A 6 -2.334 10.897 -16.456 1.00 0.00 O ATOM 0 H SER A 6 -1.603 11.678 -19.085 1.00 0.00 H new ATOM 0 HA SER A 6 0.747 11.900 -17.294 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.661 11.483 -15.411 1.00 0.00 H new ATOM 0 HB3 SER A 6 -1.456 12.753 -16.320 1.00 0.00 H new ATOM 0 HG SER A 6 -2.188 10.199 -17.129 1.00 0.00 H new ATOM 59 N GLY A 7 1.206 9.496 -17.568 1.00 0.00 N ATOM 60 CA GLY A 7 1.501 8.086 -17.743 1.00 0.00 C ATOM 61 C GLY A 7 2.557 7.590 -16.774 1.00 0.00 C ATOM 62 O GLY A 7 2.316 6.659 -16.005 1.00 0.00 O ATOM 0 H GLY A 7 2.008 10.074 -17.317 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.587 7.507 -17.607 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.840 7.913 -18.765 1.00 0.00 H new ATOM 66 N HIS A 8 3.731 8.212 -16.812 1.00 0.00 N ATOM 67 CA HIS A 8 4.828 7.828 -15.931 1.00 0.00 C ATOM 68 C HIS A 8 4.333 7.629 -14.501 1.00 0.00 C ATOM 69 O HIS A 8 4.693 6.657 -13.839 1.00 0.00 O ATOM 70 CB HIS A 8 5.928 8.889 -15.959 1.00 0.00 C ATOM 71 CG HIS A 8 5.533 10.180 -15.310 1.00 0.00 C ATOM 72 ND1 HIS A 8 4.413 10.895 -15.679 1.00 0.00 N ATOM 73 CD2 HIS A 8 6.114 10.882 -14.309 1.00 0.00 C ATOM 74 CE1 HIS A 8 4.324 11.983 -14.935 1.00 0.00 C ATOM 75 NE2 HIS A 8 5.343 11.998 -14.095 1.00 0.00 N ATOM 0 H HIS A 8 3.947 8.984 -17.443 1.00 0.00 H new ATOM 0 HA HIS A 8 5.236 6.883 -16.290 1.00 0.00 H new ATOM 0 HB2 HIS A 8 6.813 8.496 -15.458 1.00 0.00 H new ATOM 0 HB3 HIS A 8 6.208 9.083 -16.994 1.00 0.00 H new ATOM 0 HD2 HIS A 8 7.015 10.614 -13.778 1.00 0.00 H new ATOM 0 HE1 HIS A 8 3.550 12.733 -15.002 1.00 0.00 H new ATOM 0 HE2 HIS A 8 5.527 12.721 -13.400 1.00 0.00 H new ATOM 83 N GLY A 9 3.506 8.558 -14.032 1.00 0.00 N ATOM 84 CA GLY A 9 2.976 8.467 -12.684 1.00 0.00 C ATOM 85 C GLY A 9 2.332 9.760 -12.225 1.00 0.00 C ATOM 86 O GLY A 9 2.004 10.621 -13.041 1.00 0.00 O ATOM 0 H GLY A 9 3.194 9.372 -14.561 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.241 7.663 -12.639 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.780 8.202 -11.998 1.00 0.00 H new ATOM 90 N GLU A 10 2.149 9.896 -10.916 1.00 0.00 N ATOM 91 CA GLU A 10 1.537 11.093 -10.351 1.00 0.00 C ATOM 92 C GLU A 10 2.436 11.713 -9.285 1.00 0.00 C ATOM 93 O GLU A 10 3.455 11.135 -8.905 1.00 0.00 O ATOM 94 CB GLU A 10 0.170 10.759 -9.749 1.00 0.00 C ATOM 95 CG GLU A 10 -0.831 10.238 -10.766 1.00 0.00 C ATOM 96 CD GLU A 10 -1.007 11.175 -11.945 1.00 0.00 C ATOM 97 OE1 GLU A 10 -0.945 12.405 -11.740 1.00 0.00 O ATOM 98 OE2 GLU A 10 -1.206 10.677 -13.073 1.00 0.00 O ATOM 0 H GLU A 10 2.415 9.193 -10.227 1.00 0.00 H new ATOM 0 HA GLU A 10 1.405 11.816 -11.156 1.00 0.00 H new ATOM 0 HB2 GLU A 10 0.300 10.013 -8.965 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.237 11.652 -9.275 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.502 9.264 -11.127 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.794 10.089 -10.278 1.00 0.00 H new ATOM 105 N ARG A 11 2.052 12.892 -8.808 1.00 0.00 N ATOM 106 CA ARG A 11 2.824 13.592 -7.788 1.00 0.00 C ATOM 107 C ARG A 11 2.232 13.357 -6.402 1.00 0.00 C ATOM 108 O ARG A 11 1.608 14.246 -5.823 1.00 0.00 O ATOM 109 CB ARG A 11 2.867 15.091 -8.089 1.00 0.00 C ATOM 110 CG ARG A 11 3.511 15.916 -6.987 1.00 0.00 C ATOM 111 CD ARG A 11 4.037 17.240 -7.517 1.00 0.00 C ATOM 112 NE ARG A 11 2.955 18.151 -7.883 1.00 0.00 N ATOM 113 CZ ARG A 11 3.143 19.432 -8.180 1.00 0.00 C ATOM 114 NH1 ARG A 11 4.363 19.950 -8.157 1.00 0.00 N ATOM 115 NH2 ARG A 11 2.108 20.198 -8.504 1.00 0.00 N ATOM 0 H ARG A 11 1.211 13.383 -9.111 1.00 0.00 H new ATOM 0 HA ARG A 11 3.840 13.197 -7.802 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.415 15.251 -9.018 1.00 0.00 H new ATOM 0 HB3 ARG A 11 1.851 15.449 -8.253 1.00 0.00 H new ATOM 0 HG2 ARG A 11 2.783 16.102 -6.198 1.00 0.00 H new ATOM 0 HG3 ARG A 11 4.329 15.351 -6.539 1.00 0.00 H new ATOM 0 HD2 ARG A 11 4.666 17.709 -6.760 1.00 0.00 H new ATOM 0 HD3 ARG A 11 4.667 17.058 -8.387 1.00 0.00 H new ATOM 0 HE ARG A 11 2.004 17.784 -7.912 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.161 19.365 -7.911 1.00 0.00 H new ATOM 0 HH12 ARG A 11 4.504 20.934 -8.386 1.00 0.00 H new ATOM 0 HH21 ARG A 11 1.168 19.803 -8.525 1.00 0.00 H new ATOM 0 HH22 ARG A 11 2.253 21.182 -8.732 1.00 0.00 H new ATOM 129 N GLY A 12 2.431 12.153 -5.874 1.00 0.00 N ATOM 130 CA GLY A 12 1.910 11.822 -4.561 1.00 0.00 C ATOM 131 C GLY A 12 1.389 10.401 -4.485 1.00 0.00 C ATOM 132 O GLY A 12 1.692 9.574 -5.345 1.00 0.00 O ATOM 0 H GLY A 12 2.944 11.400 -6.333 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.695 11.958 -3.817 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.107 12.514 -4.307 1.00 0.00 H new ATOM 136 N HIS A 13 0.603 10.115 -3.451 1.00 0.00 N ATOM 137 CA HIS A 13 0.039 8.783 -3.265 1.00 0.00 C ATOM 138 C HIS A 13 -1.296 8.856 -2.531 1.00 0.00 C ATOM 139 O HIS A 13 -1.350 9.221 -1.356 1.00 0.00 O ATOM 140 CB HIS A 13 1.014 7.898 -2.488 1.00 0.00 C ATOM 141 CG HIS A 13 2.355 7.766 -3.142 1.00 0.00 C ATOM 142 ND1 HIS A 13 3.453 8.554 -3.075 1.00 0.00 N flip ATOM 143 CD2 HIS A 13 2.683 6.724 -3.984 1.00 0.00 C flip ATOM 144 CE1 HIS A 13 4.416 7.979 -3.868 1.00 0.00 C flip ATOM 145 NE2 HIS A 13 3.926 6.876 -4.405 1.00 0.00 N flip ATOM 0 H HIS A 13 0.343 10.788 -2.730 1.00 0.00 H new ATOM 0 HA HIS A 13 -0.131 8.346 -4.249 1.00 0.00 H new ATOM 0 HB2 HIS A 13 1.146 8.309 -1.487 1.00 0.00 H new ATOM 0 HB3 HIS A 13 0.577 6.906 -2.370 1.00 0.00 H new ATOM 0 HD2 HIS A 13 2.026 5.911 -4.257 1.00 0.00 H new ATOM 0 HE1 HIS A 13 5.412 8.366 -4.027 1.00 0.00 H new ATOM 0 HE2 HIS A 13 4.423 6.248 -5.037 1.00 0.00 H new ATOM 153 N ARG A 14 -2.371 8.508 -3.231 1.00 0.00 N ATOM 154 CA ARG A 14 -3.706 8.536 -2.645 1.00 0.00 C ATOM 155 C ARG A 14 -4.119 7.148 -2.165 1.00 0.00 C ATOM 156 O ARG A 14 -3.865 6.147 -2.835 1.00 0.00 O ATOM 157 CB ARG A 14 -4.721 9.058 -3.664 1.00 0.00 C ATOM 158 CG ARG A 14 -6.157 9.024 -3.165 1.00 0.00 C ATOM 159 CD ARG A 14 -7.141 8.847 -4.311 1.00 0.00 C ATOM 160 NE ARG A 14 -6.939 7.585 -5.016 1.00 0.00 N ATOM 161 CZ ARG A 14 -7.436 7.328 -6.221 1.00 0.00 C ATOM 162 NH1 ARG A 14 -8.161 8.242 -6.851 1.00 0.00 N ATOM 163 NH2 ARG A 14 -7.208 6.155 -6.797 1.00 0.00 N ATOM 0 H ARG A 14 -2.344 8.204 -4.204 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.685 9.206 -1.786 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.462 10.083 -3.930 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.647 8.464 -4.575 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.276 8.208 -2.452 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.380 9.948 -2.632 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -8.159 8.887 -3.924 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.034 9.675 -5.012 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.386 6.861 -4.558 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.338 9.145 -6.411 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -8.541 8.042 -7.776 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.651 5.450 -6.315 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.590 5.958 -7.722 1.00 0.00 H new ATOM 177 N CYS A 15 -4.756 7.096 -1.000 1.00 0.00 N ATOM 178 CA CYS A 15 -5.203 5.831 -0.429 1.00 0.00 C ATOM 179 C CYS A 15 -6.550 5.416 -1.013 1.00 0.00 C ATOM 180 O CYS A 15 -7.327 6.257 -1.466 1.00 0.00 O ATOM 181 CB CYS A 15 -5.308 5.945 1.094 1.00 0.00 C ATOM 182 SG CYS A 15 -6.045 4.486 1.899 1.00 0.00 S ATOM 0 H CYS A 15 -4.974 7.915 -0.433 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.467 5.067 -0.680 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.312 6.109 1.505 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.904 6.823 1.342 1.00 0.00 H new ATOM 187 N SER A 16 -6.819 4.115 -1.000 1.00 0.00 N ATOM 188 CA SER A 16 -8.070 3.587 -1.532 1.00 0.00 C ATOM 189 C SER A 16 -9.010 3.177 -0.402 1.00 0.00 C ATOM 190 O SER A 16 -10.232 3.241 -0.542 1.00 0.00 O ATOM 191 CB SER A 16 -7.796 2.389 -2.443 1.00 0.00 C ATOM 192 OG SER A 16 -8.957 2.025 -3.169 1.00 0.00 O ATOM 0 H SER A 16 -6.187 3.406 -0.627 1.00 0.00 H new ATOM 0 HA SER A 16 -8.550 4.374 -2.114 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.991 2.632 -3.136 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.457 1.543 -1.845 1.00 0.00 H new ATOM 0 HG SER A 16 -8.756 1.258 -3.745 1.00 0.00 H new ATOM 198 N ASP A 17 -8.432 2.755 0.717 1.00 0.00 N ATOM 199 CA ASP A 17 -9.216 2.335 1.872 1.00 0.00 C ATOM 200 C ASP A 17 -10.110 3.469 2.363 1.00 0.00 C ATOM 201 O ASP A 17 -11.318 3.294 2.532 1.00 0.00 O ATOM 202 CB ASP A 17 -8.294 1.870 3.000 1.00 0.00 C ATOM 203 CG ASP A 17 -7.788 0.457 2.789 1.00 0.00 C ATOM 204 OD1 ASP A 17 -6.876 0.272 1.957 1.00 0.00 O ATOM 205 OD2 ASP A 17 -8.305 -0.464 3.456 1.00 0.00 O ATOM 0 H ASP A 17 -7.422 2.695 0.849 1.00 0.00 H new ATOM 0 HA ASP A 17 -9.850 1.503 1.566 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.445 2.549 3.075 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.829 1.923 3.948 1.00 0.00 H new ATOM 210 N CYS A 18 -9.510 4.632 2.593 1.00 0.00 N ATOM 211 CA CYS A 18 -10.250 5.795 3.067 1.00 0.00 C ATOM 212 C CYS A 18 -10.401 6.832 1.957 1.00 0.00 C ATOM 213 O CYS A 18 -11.481 7.386 1.754 1.00 0.00 O ATOM 214 CB CYS A 18 -9.542 6.420 4.271 1.00 0.00 C ATOM 215 SG CYS A 18 -7.783 6.796 3.987 1.00 0.00 S ATOM 0 H CYS A 18 -8.512 4.794 2.459 1.00 0.00 H new ATOM 0 HA CYS A 18 -11.244 5.464 3.370 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -10.059 7.339 4.546 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.625 5.742 5.120 1.00 0.00 H new ATOM 220 N GLY A 19 -9.310 7.089 1.242 1.00 0.00 N ATOM 221 CA GLY A 19 -9.343 8.058 0.162 1.00 0.00 C ATOM 222 C GLY A 19 -8.609 9.338 0.510 1.00 0.00 C ATOM 223 O GLY A 19 -9.107 10.436 0.260 1.00 0.00 O ATOM 0 H GLY A 19 -8.404 6.644 1.391 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.898 7.618 -0.730 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.380 8.292 -0.081 1.00 0.00 H new ATOM 227 N LYS A 20 -7.422 9.199 1.089 1.00 0.00 N ATOM 228 CA LYS A 20 -6.616 10.352 1.473 1.00 0.00 C ATOM 229 C LYS A 20 -5.546 10.642 0.426 1.00 0.00 C ATOM 230 O LYS A 20 -5.497 9.996 -0.621 1.00 0.00 O ATOM 231 CB LYS A 20 -5.961 10.112 2.835 1.00 0.00 C ATOM 232 CG LYS A 20 -6.796 10.598 4.007 1.00 0.00 C ATOM 233 CD LYS A 20 -6.118 10.306 5.334 1.00 0.00 C ATOM 234 CE LYS A 20 -5.211 11.450 5.761 1.00 0.00 C ATOM 235 NZ LYS A 20 -5.987 12.676 6.098 1.00 0.00 N ATOM 0 H LYS A 20 -6.996 8.297 1.303 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.275 11.217 1.541 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.770 9.045 2.954 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.993 10.614 2.857 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.967 11.670 3.913 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.773 10.116 3.983 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.874 10.135 6.100 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.534 9.389 5.251 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.622 11.144 6.626 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.507 11.674 4.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.432 13.271 6.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.191 13.208 5.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.881 12.406 6.556 1.00 0.00 H new ATOM 249 N PHE A 21 -4.689 11.615 0.715 1.00 0.00 N ATOM 250 CA PHE A 21 -3.619 11.990 -0.202 1.00 0.00 C ATOM 251 C PHE A 21 -2.317 12.237 0.553 1.00 0.00 C ATOM 252 O PHE A 21 -2.328 12.623 1.723 1.00 0.00 O ATOM 253 CB PHE A 21 -4.009 13.241 -0.992 1.00 0.00 C ATOM 254 CG PHE A 21 -3.068 13.557 -2.118 1.00 0.00 C ATOM 255 CD1 PHE A 21 -3.171 12.896 -3.331 1.00 0.00 C ATOM 256 CD2 PHE A 21 -2.078 14.515 -1.963 1.00 0.00 C ATOM 257 CE1 PHE A 21 -2.307 13.185 -4.370 1.00 0.00 C ATOM 258 CE2 PHE A 21 -1.211 14.808 -2.999 1.00 0.00 C ATOM 259 CZ PHE A 21 -1.325 14.141 -4.203 1.00 0.00 C ATOM 0 H PHE A 21 -4.714 12.159 1.578 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.465 11.164 -0.897 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -5.013 13.108 -1.395 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -4.048 14.092 -0.312 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.936 12.146 -3.466 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.983 15.038 -1.023 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.400 12.664 -5.311 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.445 15.558 -2.867 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.647 14.367 -5.013 1.00 0.00 H new ATOM 269 N PHE A 22 -1.195 12.011 -0.123 1.00 0.00 N ATOM 270 CA PHE A 22 0.116 12.207 0.484 1.00 0.00 C ATOM 271 C PHE A 22 1.139 12.645 -0.560 1.00 0.00 C ATOM 272 O PHE A 22 0.873 12.602 -1.762 1.00 0.00 O ATOM 273 CB PHE A 22 0.585 10.919 1.165 1.00 0.00 C ATOM 274 CG PHE A 22 -0.384 10.393 2.185 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.628 9.919 1.799 1.00 0.00 C ATOM 276 CD2 PHE A 22 -0.052 10.373 3.530 1.00 0.00 C ATOM 277 CE1 PHE A 22 -2.521 9.435 2.736 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.941 9.890 4.471 1.00 0.00 C ATOM 279 CZ PHE A 22 -2.177 9.420 4.073 1.00 0.00 C ATOM 0 H PHE A 22 -1.168 11.692 -1.091 1.00 0.00 H new ATOM 0 HA PHE A 22 0.027 12.994 1.233 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.751 10.155 0.405 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.545 11.102 1.648 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.902 9.928 0.754 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.913 10.739 3.847 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.487 9.069 2.423 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.670 9.880 5.516 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.873 9.041 4.806 1.00 0.00 H new ATOM 289 N LEU A 23 2.309 13.066 -0.093 1.00 0.00 N ATOM 290 CA LEU A 23 3.373 13.513 -0.986 1.00 0.00 C ATOM 291 C LEU A 23 4.624 12.658 -0.813 1.00 0.00 C ATOM 292 O LEU A 23 5.317 12.353 -1.783 1.00 0.00 O ATOM 293 CB LEU A 23 3.705 14.982 -0.720 1.00 0.00 C ATOM 294 CG LEU A 23 2.668 16.001 -1.195 1.00 0.00 C ATOM 295 CD1 LEU A 23 2.548 15.973 -2.711 1.00 0.00 C ATOM 296 CD2 LEU A 23 1.319 15.732 -0.546 1.00 0.00 C ATOM 0 H LEU A 23 2.545 13.107 0.898 1.00 0.00 H new ATOM 0 HA LEU A 23 3.021 13.406 -2.012 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.849 15.113 0.353 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.657 15.211 -1.200 1.00 0.00 H new ATOM 0 HG LEU A 23 3.000 16.995 -0.896 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.806 16.704 -3.031 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.512 16.216 -3.157 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.240 14.978 -3.033 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.594 16.467 -0.896 1.00 0.00 H new ATOM 0 HD22 LEU A 23 0.980 14.731 -0.814 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.415 15.805 0.537 1.00 0.00 H new ATOM 308 N GLN A 24 4.904 12.272 0.428 1.00 0.00 N ATOM 309 CA GLN A 24 6.071 11.451 0.727 1.00 0.00 C ATOM 310 C GLN A 24 5.693 9.975 0.799 1.00 0.00 C ATOM 311 O GLN A 24 4.993 9.547 1.716 1.00 0.00 O ATOM 312 CB GLN A 24 6.706 11.891 2.047 1.00 0.00 C ATOM 313 CG GLN A 24 6.981 13.385 2.121 1.00 0.00 C ATOM 314 CD GLN A 24 8.173 13.716 2.998 1.00 0.00 C ATOM 315 OE1 GLN A 24 9.323 13.588 2.577 1.00 0.00 O ATOM 316 NE2 GLN A 24 7.903 14.144 4.226 1.00 0.00 N ATOM 0 H GLN A 24 4.339 12.515 1.242 1.00 0.00 H new ATOM 0 HA GLN A 24 6.794 11.584 -0.078 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.048 11.610 2.869 1.00 0.00 H new ATOM 0 HB3 GLN A 24 7.642 11.350 2.189 1.00 0.00 H new ATOM 0 HG2 GLN A 24 7.157 13.769 1.116 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.098 13.894 2.507 1.00 0.00 H new ATOM 0 HE21 GLN A 24 6.935 14.235 4.533 1.00 0.00 H new ATOM 0 HE22 GLN A 24 8.664 14.382 4.862 1.00 0.00 H new ATOM 325 N ALA A 25 6.161 9.201 -0.175 1.00 0.00 N ATOM 326 CA ALA A 25 5.874 7.773 -0.221 1.00 0.00 C ATOM 327 C ALA A 25 5.778 7.187 1.183 1.00 0.00 C ATOM 328 O ALA A 25 4.745 6.638 1.568 1.00 0.00 O ATOM 329 CB ALA A 25 6.940 7.046 -1.027 1.00 0.00 C ATOM 0 H ALA A 25 6.741 9.540 -0.943 1.00 0.00 H new ATOM 0 HA ALA A 25 4.909 7.637 -0.710 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.713 5.980 -1.053 1.00 0.00 H new ATOM 0 HB2 ALA A 25 6.958 7.438 -2.044 1.00 0.00 H new ATOM 0 HB3 ALA A 25 7.914 7.198 -0.562 1.00 0.00 H new ATOM 335 N SER A 26 6.860 7.306 1.945 1.00 0.00 N ATOM 336 CA SER A 26 6.899 6.784 3.306 1.00 0.00 C ATOM 337 C SER A 26 5.622 7.140 4.061 1.00 0.00 C ATOM 338 O SER A 26 4.931 6.264 4.580 1.00 0.00 O ATOM 339 CB SER A 26 8.116 7.334 4.051 1.00 0.00 C ATOM 340 OG SER A 26 8.106 8.751 4.068 1.00 0.00 O ATOM 0 H SER A 26 7.722 7.760 1.643 1.00 0.00 H new ATOM 0 HA SER A 26 6.977 5.698 3.250 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.123 6.955 5.073 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.029 6.979 3.574 1.00 0.00 H new ATOM 0 HG SER A 26 8.893 9.078 4.551 1.00 0.00 H new ATOM 346 N ASN A 27 5.316 8.432 4.117 1.00 0.00 N ATOM 347 CA ASN A 27 4.123 8.905 4.809 1.00 0.00 C ATOM 348 C ASN A 27 2.875 8.200 4.286 1.00 0.00 C ATOM 349 O ASN A 27 1.908 7.999 5.021 1.00 0.00 O ATOM 350 CB ASN A 27 3.976 10.419 4.640 1.00 0.00 C ATOM 351 CG ASN A 27 5.194 11.176 5.131 1.00 0.00 C ATOM 352 OD1 ASN A 27 6.327 10.718 4.980 1.00 0.00 O ATOM 353 ND2 ASN A 27 4.966 12.342 5.725 1.00 0.00 N ATOM 0 H ASN A 27 5.877 9.170 3.692 1.00 0.00 H new ATOM 0 HA ASN A 27 4.232 8.673 5.868 1.00 0.00 H new ATOM 0 HB2 ASN A 27 3.808 10.650 3.588 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.096 10.759 5.186 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.747 12.896 6.077 1.00 0.00 H new ATOM 0 HD22 ASN A 27 4.010 12.683 5.829 1.00 0.00 H new ATOM 360 N PHE A 28 2.904 7.827 3.011 1.00 0.00 N ATOM 361 CA PHE A 28 1.776 7.145 2.388 1.00 0.00 C ATOM 362 C PHE A 28 1.756 5.667 2.769 1.00 0.00 C ATOM 363 O PHE A 28 0.692 5.057 2.877 1.00 0.00 O ATOM 364 CB PHE A 28 1.841 7.290 0.866 1.00 0.00 C ATOM 365 CG PHE A 28 0.926 6.350 0.135 1.00 0.00 C ATOM 366 CD1 PHE A 28 -0.384 6.708 -0.137 1.00 0.00 C ATOM 367 CD2 PHE A 28 1.377 5.108 -0.282 1.00 0.00 C ATOM 368 CE1 PHE A 28 -1.228 5.845 -0.809 1.00 0.00 C ATOM 369 CE2 PHE A 28 0.538 4.240 -0.956 1.00 0.00 C ATOM 370 CZ PHE A 28 -0.766 4.610 -1.221 1.00 0.00 C ATOM 0 H PHE A 28 3.697 7.986 2.389 1.00 0.00 H new ATOM 0 HA PHE A 28 0.859 7.608 2.751 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.587 8.315 0.595 1.00 0.00 H new ATOM 0 HB3 PHE A 28 2.865 7.117 0.536 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -0.750 7.673 0.180 1.00 0.00 H new ATOM 0 HD2 PHE A 28 2.396 4.814 -0.078 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -2.248 6.136 -1.012 1.00 0.00 H new ATOM 0 HE2 PHE A 28 0.902 3.274 -1.275 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.423 3.935 -1.749 1.00 0.00 H new ATOM 380 N ILE A 29 2.940 5.098 2.969 1.00 0.00 N ATOM 381 CA ILE A 29 3.060 3.693 3.338 1.00 0.00 C ATOM 382 C ILE A 29 2.616 3.463 4.779 1.00 0.00 C ATOM 383 O ILE A 29 1.814 2.573 5.056 1.00 0.00 O ATOM 384 CB ILE A 29 4.505 3.188 3.171 1.00 0.00 C ATOM 385 CG1 ILE A 29 4.989 3.426 1.739 1.00 0.00 C ATOM 386 CG2 ILE A 29 4.595 1.712 3.528 1.00 0.00 C ATOM 387 CD1 ILE A 29 6.473 3.196 1.556 1.00 0.00 C ATOM 0 H ILE A 29 3.830 5.589 2.882 1.00 0.00 H new ATOM 0 HA ILE A 29 2.409 3.134 2.666 1.00 0.00 H new ATOM 0 HB ILE A 29 5.150 3.746 3.850 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.442 2.767 1.065 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.750 4.449 1.449 1.00 0.00 H new ATOM 0 HG21 ILE A 29 5.623 1.370 3.405 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.286 1.569 4.564 1.00 0.00 H new ATOM 0 HG23 ILE A 29 3.941 1.138 2.872 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.745 3.383 0.517 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.029 3.873 2.204 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.716 2.165 1.815 1.00 0.00 H new ATOM 399 N GLN A 30 3.143 4.274 5.691 1.00 0.00 N ATOM 400 CA GLN A 30 2.801 4.159 7.103 1.00 0.00 C ATOM 401 C GLN A 30 1.326 4.471 7.333 1.00 0.00 C ATOM 402 O GLN A 30 0.819 4.340 8.447 1.00 0.00 O ATOM 403 CB GLN A 30 3.669 5.100 7.939 1.00 0.00 C ATOM 404 CG GLN A 30 5.137 5.085 7.544 1.00 0.00 C ATOM 405 CD GLN A 30 6.046 5.577 8.653 1.00 0.00 C ATOM 406 OE1 GLN A 30 5.920 5.160 9.805 1.00 0.00 O ATOM 407 NE2 GLN A 30 6.968 6.469 8.312 1.00 0.00 N ATOM 0 H GLN A 30 3.808 5.017 5.477 1.00 0.00 H new ATOM 0 HA GLN A 30 2.989 3.131 7.413 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.286 6.116 7.843 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.581 4.824 8.990 1.00 0.00 H new ATOM 0 HG2 GLN A 30 5.424 4.071 7.267 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.278 5.708 6.661 1.00 0.00 H new ATOM 0 HE21 GLN A 30 7.037 6.787 7.345 1.00 0.00 H new ATOM 0 HE22 GLN A 30 7.607 6.836 9.017 1.00 0.00 H new ATOM 416 N HIS A 31 0.641 4.885 6.271 1.00 0.00 N ATOM 417 CA HIS A 31 -0.777 5.216 6.357 1.00 0.00 C ATOM 418 C HIS A 31 -1.637 4.041 5.901 1.00 0.00 C ATOM 419 O HIS A 31 -2.711 3.797 6.450 1.00 0.00 O ATOM 420 CB HIS A 31 -1.086 6.450 5.508 1.00 0.00 C ATOM 421 CG HIS A 31 -2.524 6.552 5.102 1.00 0.00 C ATOM 422 ND1 HIS A 31 -3.493 7.123 5.900 1.00 0.00 N ATOM 423 CD2 HIS A 31 -3.156 6.153 3.973 1.00 0.00 C ATOM 424 CE1 HIS A 31 -4.658 7.069 5.280 1.00 0.00 C ATOM 425 NE2 HIS A 31 -4.481 6.486 4.108 1.00 0.00 N ATOM 0 H HIS A 31 1.045 4.999 5.341 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.013 5.433 7.399 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.810 7.344 6.067 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.465 6.430 4.613 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -3.335 7.524 6.824 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.702 5.664 3.124 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.596 7.439 5.666 1.00 0.00 H new ATOM 433 N ARG A 32 -1.159 3.319 4.893 1.00 0.00 N ATOM 434 CA ARG A 32 -1.885 2.172 4.363 1.00 0.00 C ATOM 435 C ARG A 32 -1.929 1.038 5.383 1.00 0.00 C ATOM 436 O ARG A 32 -2.685 0.078 5.226 1.00 0.00 O ATOM 437 CB ARG A 32 -1.234 1.683 3.068 1.00 0.00 C ATOM 438 CG ARG A 32 -1.157 2.747 1.985 1.00 0.00 C ATOM 439 CD ARG A 32 -2.397 2.736 1.105 1.00 0.00 C ATOM 440 NE ARG A 32 -2.465 1.542 0.268 1.00 0.00 N ATOM 441 CZ ARG A 32 -3.567 1.144 -0.357 1.00 0.00 C ATOM 442 NH1 ARG A 32 -4.688 1.842 -0.241 1.00 0.00 N ATOM 443 NH2 ARG A 32 -3.549 0.045 -1.101 1.00 0.00 N ATOM 0 H ARG A 32 -0.272 3.508 4.427 1.00 0.00 H new ATOM 0 HA ARG A 32 -2.907 2.487 4.151 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.227 1.328 3.289 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.796 0.830 2.688 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -1.045 3.729 2.445 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.272 2.580 1.371 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.287 2.790 1.732 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.399 3.623 0.472 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.619 0.983 0.157 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -4.706 2.687 0.330 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -5.533 1.534 -0.722 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.688 -0.495 -1.193 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -4.396 -0.260 -1.581 1.00 0.00 H new ATOM 457 N ARG A 33 -1.114 1.154 6.426 1.00 0.00 N ATOM 458 CA ARG A 33 -1.059 0.138 7.470 1.00 0.00 C ATOM 459 C ARG A 33 -2.300 0.202 8.356 1.00 0.00 C ATOM 460 O ARG A 33 -2.895 -0.826 8.681 1.00 0.00 O ATOM 461 CB ARG A 33 0.199 0.319 8.321 1.00 0.00 C ATOM 462 CG ARG A 33 1.219 1.264 7.708 1.00 0.00 C ATOM 463 CD ARG A 33 2.632 0.927 8.158 1.00 0.00 C ATOM 464 NE ARG A 33 3.014 1.668 9.358 1.00 0.00 N ATOM 465 CZ ARG A 33 4.274 1.915 9.698 1.00 0.00 C ATOM 466 NH1 ARG A 33 5.268 1.484 8.933 1.00 0.00 N ATOM 467 NH2 ARG A 33 4.543 2.596 10.805 1.00 0.00 N ATOM 0 H ARG A 33 -0.482 1.942 6.571 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.027 -0.840 6.990 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.088 0.695 9.303 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.665 -0.654 8.476 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.160 1.210 6.621 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.981 2.290 7.989 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.705 -0.143 8.354 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.332 1.153 7.354 1.00 0.00 H new ATOM 0 HE ARG A 33 2.273 2.014 9.967 1.00 0.00 H new ATOM 0 HH11 ARG A 33 5.066 0.961 8.081 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.235 1.675 9.197 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.782 2.930 11.396 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.511 2.785 11.065 1.00 0.00 H new ATOM 481 N ILE A 34 -2.683 1.414 8.743 1.00 0.00 N ATOM 482 CA ILE A 34 -3.852 1.610 9.591 1.00 0.00 C ATOM 483 C ILE A 34 -4.996 0.693 9.171 1.00 0.00 C ATOM 484 O ILE A 34 -5.752 0.203 10.010 1.00 0.00 O ATOM 485 CB ILE A 34 -4.339 3.071 9.548 1.00 0.00 C ATOM 486 CG1 ILE A 34 -5.215 3.304 8.316 1.00 0.00 C ATOM 487 CG2 ILE A 34 -3.153 4.024 9.551 1.00 0.00 C ATOM 488 CD1 ILE A 34 -5.813 4.692 8.253 1.00 0.00 C ATOM 0 H ILE A 34 -2.201 2.275 8.483 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.548 1.366 10.609 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.939 3.265 10.437 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.619 3.133 7.419 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -6.020 2.570 8.309 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.513 5.053 9.520 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.566 3.872 10.457 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.529 3.832 8.678 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.422 4.785 7.354 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.436 4.860 9.132 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.013 5.432 8.228 1.00 0.00 H new ATOM 500 N HIS A 35 -5.115 0.463 7.868 1.00 0.00 N ATOM 501 CA HIS A 35 -6.165 -0.399 7.336 1.00 0.00 C ATOM 502 C HIS A 35 -5.762 -1.867 7.429 1.00 0.00 C ATOM 503 O HIS A 35 -6.613 -2.749 7.557 1.00 0.00 O ATOM 504 CB HIS A 35 -6.469 -0.032 5.883 1.00 0.00 C ATOM 505 CG HIS A 35 -6.594 1.443 5.651 1.00 0.00 C ATOM 506 ND1 HIS A 35 -7.720 2.164 5.989 1.00 0.00 N ATOM 507 CD2 HIS A 35 -5.727 2.331 5.113 1.00 0.00 C ATOM 508 CE1 HIS A 35 -7.540 3.433 5.667 1.00 0.00 C ATOM 509 NE2 HIS A 35 -6.338 3.561 5.134 1.00 0.00 N ATOM 0 H HIS A 35 -4.498 0.861 7.160 1.00 0.00 H new ATOM 0 HA HIS A 35 -7.063 -0.248 7.936 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.679 -0.426 5.244 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.396 -0.519 5.580 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -8.560 1.778 6.420 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.738 2.113 4.737 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.254 4.230 5.814 1.00 0.00 H new ATOM 517 N THR A 36 -4.460 -2.124 7.363 1.00 0.00 N ATOM 518 CA THR A 36 -3.944 -3.485 7.438 1.00 0.00 C ATOM 519 C THR A 36 -4.207 -4.098 8.808 1.00 0.00 C ATOM 520 O THR A 36 -3.636 -3.671 9.810 1.00 0.00 O ATOM 521 CB THR A 36 -2.431 -3.529 7.150 1.00 0.00 C ATOM 522 OG1 THR A 36 -1.712 -2.895 8.213 1.00 0.00 O ATOM 523 CG2 THR A 36 -2.111 -2.840 5.832 1.00 0.00 C ATOM 0 H THR A 36 -3.743 -1.407 7.258 1.00 0.00 H new ATOM 0 HA THR A 36 -4.468 -4.064 6.678 1.00 0.00 H new ATOM 0 HB THR A 36 -2.127 -4.573 7.079 1.00 0.00 H new ATOM 0 HG1 THR A 36 -2.336 -2.388 8.773 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.037 -2.884 5.650 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.637 -3.343 5.021 1.00 0.00 H new ATOM 0 HG23 THR A 36 -2.429 -1.798 5.879 1.00 0.00 H new ATOM 531 N GLY A 37 -5.076 -5.104 8.845 1.00 0.00 N ATOM 532 CA GLY A 37 -5.399 -5.760 10.098 1.00 0.00 C ATOM 533 C GLY A 37 -5.425 -7.271 9.972 1.00 0.00 C ATOM 534 O GLY A 37 -4.962 -7.824 8.974 1.00 0.00 O ATOM 0 H GLY A 37 -5.562 -5.476 8.029 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.667 -5.474 10.853 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -6.371 -5.411 10.447 1.00 0.00 H new ATOM 538 N GLU A 38 -5.965 -7.939 10.986 1.00 0.00 N ATOM 539 CA GLU A 38 -6.045 -9.395 10.985 1.00 0.00 C ATOM 540 C GLU A 38 -7.268 -9.871 10.206 1.00 0.00 C ATOM 541 O GLU A 38 -8.363 -9.328 10.355 1.00 0.00 O ATOM 542 CB GLU A 38 -6.100 -9.926 12.418 1.00 0.00 C ATOM 543 CG GLU A 38 -5.793 -11.410 12.530 1.00 0.00 C ATOM 544 CD GLU A 38 -6.426 -12.047 13.751 1.00 0.00 C ATOM 545 OE1 GLU A 38 -5.844 -11.934 14.850 1.00 0.00 O ATOM 546 OE2 GLU A 38 -7.506 -12.659 13.608 1.00 0.00 O ATOM 0 H GLU A 38 -6.353 -7.496 11.818 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.151 -9.783 10.497 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.390 -9.370 13.030 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -7.092 -9.737 12.829 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.148 -11.919 11.634 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -4.713 -11.552 12.570 1.00 0.00 H new ATOM 553 N LYS A 39 -7.074 -10.889 9.375 1.00 0.00 N ATOM 554 CA LYS A 39 -8.159 -11.441 8.573 1.00 0.00 C ATOM 555 C LYS A 39 -8.145 -12.966 8.614 1.00 0.00 C ATOM 556 O LYS A 39 -7.100 -13.604 8.490 1.00 0.00 O ATOM 557 CB LYS A 39 -8.048 -10.957 7.125 1.00 0.00 C ATOM 558 CG LYS A 39 -6.694 -11.235 6.494 1.00 0.00 C ATOM 559 CD LYS A 39 -5.729 -10.082 6.714 1.00 0.00 C ATOM 560 CE LYS A 39 -5.968 -8.957 5.718 1.00 0.00 C ATOM 561 NZ LYS A 39 -5.724 -9.396 4.316 1.00 0.00 N ATOM 0 H LYS A 39 -6.174 -11.349 9.239 1.00 0.00 H new ATOM 0 HA LYS A 39 -9.102 -11.093 8.994 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -8.823 -11.439 6.529 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -8.241 -9.885 7.093 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -6.275 -12.148 6.918 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -6.818 -11.408 5.425 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -5.841 -9.701 7.729 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -4.704 -10.441 6.620 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -6.993 -8.599 5.813 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -5.314 -8.118 5.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -5.479 -8.571 3.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -4.940 -10.079 4.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -6.583 -9.845 3.938 1.00 0.00 H new ATOM 575 N PRO A 40 -9.332 -13.565 8.789 1.00 0.00 N ATOM 576 CA PRO A 40 -9.483 -15.022 8.847 1.00 0.00 C ATOM 577 C PRO A 40 -9.237 -15.684 7.496 1.00 0.00 C ATOM 578 O PRO A 40 -9.584 -15.133 6.452 1.00 0.00 O ATOM 579 CB PRO A 40 -10.939 -15.211 9.279 1.00 0.00 C ATOM 580 CG PRO A 40 -11.632 -13.972 8.829 1.00 0.00 C ATOM 581 CD PRO A 40 -10.619 -12.866 8.943 1.00 0.00 C ATOM 0 HA PRO A 40 -8.761 -15.480 9.523 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -11.376 -16.098 8.820 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -11.018 -15.339 10.359 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -11.985 -14.073 7.803 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -12.505 -13.767 9.448 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -10.761 -12.110 8.171 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -10.687 -12.356 9.904 1.00 0.00 H new ATOM 589 N SER A 41 -8.638 -16.871 7.524 1.00 0.00 N ATOM 590 CA SER A 41 -8.344 -17.607 6.300 1.00 0.00 C ATOM 591 C SER A 41 -9.569 -18.381 5.824 1.00 0.00 C ATOM 592 O SER A 41 -10.108 -19.219 6.546 1.00 0.00 O ATOM 593 CB SER A 41 -7.176 -18.569 6.527 1.00 0.00 C ATOM 594 OG SER A 41 -7.576 -19.682 7.307 1.00 0.00 O ATOM 0 H SER A 41 -8.347 -17.343 8.380 1.00 0.00 H new ATOM 0 HA SER A 41 -8.069 -16.887 5.529 1.00 0.00 H new ATOM 0 HB2 SER A 41 -6.792 -18.913 5.567 1.00 0.00 H new ATOM 0 HB3 SER A 41 -6.361 -18.045 7.026 1.00 0.00 H new ATOM 0 HG SER A 41 -8.552 -19.685 7.396 1.00 0.00 H new ATOM 600 N GLY A 42 -10.005 -18.093 4.601 1.00 0.00 N ATOM 601 CA GLY A 42 -11.163 -18.769 4.047 1.00 0.00 C ATOM 602 C GLY A 42 -12.158 -17.805 3.431 1.00 0.00 C ATOM 603 O GLY A 42 -12.291 -17.713 2.210 1.00 0.00 O ATOM 0 H GLY A 42 -9.576 -17.403 3.984 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -10.836 -19.482 3.290 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -11.656 -19.342 4.833 1.00 0.00 H new ATOM 607 N PRO A 43 -12.879 -17.065 4.286 1.00 0.00 N ATOM 608 CA PRO A 43 -13.880 -16.091 3.841 1.00 0.00 C ATOM 609 C PRO A 43 -13.248 -14.876 3.169 1.00 0.00 C ATOM 610 O PRO A 43 -13.837 -14.275 2.271 1.00 0.00 O ATOM 611 CB PRO A 43 -14.578 -15.681 5.140 1.00 0.00 C ATOM 612 CG PRO A 43 -13.570 -15.930 6.207 1.00 0.00 C ATOM 613 CD PRO A 43 -12.772 -17.122 5.754 1.00 0.00 C ATOM 0 HA PRO A 43 -14.553 -16.511 3.094 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -14.877 -14.633 5.115 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -15.482 -16.267 5.305 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -12.927 -15.061 6.347 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -14.055 -16.126 7.164 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -11.735 -17.061 6.084 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -13.178 -18.052 6.151 1.00 0.00 H new ATOM 621 N SER A 44 -12.046 -14.520 3.611 1.00 0.00 N ATOM 622 CA SER A 44 -11.335 -13.375 3.055 1.00 0.00 C ATOM 623 C SER A 44 -11.358 -13.410 1.530 1.00 0.00 C ATOM 624 O SER A 44 -11.682 -14.432 0.926 1.00 0.00 O ATOM 625 CB SER A 44 -9.890 -13.352 3.555 1.00 0.00 C ATOM 626 OG SER A 44 -9.231 -14.572 3.264 1.00 0.00 O ATOM 0 H SER A 44 -11.544 -15.008 4.353 1.00 0.00 H new ATOM 0 HA SER A 44 -11.840 -12.468 3.388 1.00 0.00 H new ATOM 0 HB2 SER A 44 -9.354 -12.525 3.089 1.00 0.00 H new ATOM 0 HB3 SER A 44 -9.877 -13.175 4.630 1.00 0.00 H new ATOM 0 HG SER A 44 -8.308 -14.532 3.592 1.00 0.00 H new ATOM 632 N SER A 45 -11.010 -12.285 0.913 1.00 0.00 N ATOM 633 CA SER A 45 -10.993 -12.184 -0.541 1.00 0.00 C ATOM 634 C SER A 45 -9.575 -11.949 -1.053 1.00 0.00 C ATOM 635 O SER A 45 -8.925 -10.970 -0.687 1.00 0.00 O ATOM 636 CB SER A 45 -11.910 -11.052 -1.006 1.00 0.00 C ATOM 637 OG SER A 45 -12.126 -11.112 -2.405 1.00 0.00 O ATOM 0 H SER A 45 -10.736 -11.431 1.398 1.00 0.00 H new ATOM 0 HA SER A 45 -11.356 -13.127 -0.950 1.00 0.00 H new ATOM 0 HB2 SER A 45 -12.865 -11.116 -0.484 1.00 0.00 H new ATOM 0 HB3 SER A 45 -11.468 -10.091 -0.744 1.00 0.00 H new ATOM 0 HG SER A 45 -12.717 -10.379 -2.677 1.00 0.00 H new ATOM 643 N GLY A 46 -9.101 -12.854 -1.904 1.00 0.00 N ATOM 644 CA GLY A 46 -7.764 -12.728 -2.453 1.00 0.00 C ATOM 645 C GLY A 46 -7.710 -13.060 -3.931 1.00 0.00 C ATOM 646 O GLY A 46 -8.384 -13.996 -4.359 1.00 0.00 O ATOM 0 H GLY A 46 -9.620 -13.672 -2.223 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -7.406 -11.710 -2.299 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -7.088 -13.389 -1.910 1.00 0.00 H new TER 650 GLY A 46 HETATM 651 ZN ZN A 201 -6.212 5.289 4.146 1.00 0.00 ZN