USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=12 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= -0.122 USER MOD Set 1.2: A 27 ASN : amide:sc= -1.54 K(o=-1.7,f=-4.4!) USER MOD Single : A 1 GLY N :NH3+ -131:sc= 0.047 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 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 USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 13 HIS : no HD1:sc= -1.67 K(o=-1.7,f=-1.2) 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 X(o=0,f=0) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 31 HIS : no HE2:sc= -4.64 K(o=-4.6,f=-8) USER MOD Single : A 36 THR OG1 : rot -14:sc= 1.25 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=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 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.266 23.550 -24.910 1.00 0.00 N ATOM 2 CA GLY A 1 -5.404 23.488 -23.467 1.00 0.00 C ATOM 3 C GLY A 1 -6.850 23.369 -23.027 1.00 0.00 C ATOM 4 O GLY A 1 -7.703 22.919 -23.792 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.542 22.871 -25.219 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.175 23.314 -25.356 1.00 0.00 H new ATOM 0 H3 GLY A 1 -4.982 24.510 -25.191 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -4.841 22.635 -23.088 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -4.965 24.382 -23.024 1.00 0.00 H new ATOM 8 N SER A 2 -7.127 23.772 -21.791 1.00 0.00 N ATOM 9 CA SER A 2 -8.479 23.703 -21.249 1.00 0.00 C ATOM 10 C SER A 2 -8.842 24.998 -20.529 1.00 0.00 C ATOM 11 O SER A 2 -7.976 25.682 -19.983 1.00 0.00 O ATOM 12 CB SER A 2 -8.606 22.519 -20.288 1.00 0.00 C ATOM 13 OG SER A 2 -8.474 21.288 -20.977 1.00 0.00 O ATOM 0 H SER A 2 -6.433 24.150 -21.146 1.00 0.00 H new ATOM 0 HA SER A 2 -9.171 23.563 -22.080 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.841 22.590 -19.515 1.00 0.00 H new ATOM 0 HB3 SER A 2 -9.572 22.556 -19.785 1.00 0.00 H new ATOM 0 HG SER A 2 -8.557 20.547 -20.341 1.00 0.00 H new ATOM 19 N SER A 3 -10.129 25.329 -20.532 1.00 0.00 N ATOM 20 CA SER A 3 -10.608 26.544 -19.883 1.00 0.00 C ATOM 21 C SER A 3 -11.277 26.220 -18.551 1.00 0.00 C ATOM 22 O SER A 3 -11.857 25.149 -18.378 1.00 0.00 O ATOM 23 CB SER A 3 -11.592 27.280 -20.794 1.00 0.00 C ATOM 24 OG SER A 3 -11.044 27.473 -22.087 1.00 0.00 O ATOM 0 H SER A 3 -10.859 24.773 -20.977 1.00 0.00 H new ATOM 0 HA SER A 3 -9.749 27.187 -19.692 1.00 0.00 H new ATOM 0 HB2 SER A 3 -12.518 26.710 -20.870 1.00 0.00 H new ATOM 0 HB3 SER A 3 -11.846 28.245 -20.356 1.00 0.00 H new ATOM 0 HG SER A 3 -11.693 27.944 -22.650 1.00 0.00 H new ATOM 30 N GLY A 4 -11.189 27.155 -17.609 1.00 0.00 N ATOM 31 CA GLY A 4 -11.790 26.952 -16.304 1.00 0.00 C ATOM 32 C GLY A 4 -10.826 26.328 -15.313 1.00 0.00 C ATOM 33 O GLY A 4 -9.850 26.959 -14.905 1.00 0.00 O ATOM 0 H GLY A 4 -10.712 28.049 -17.727 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.138 27.909 -15.915 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -12.666 26.312 -16.406 1.00 0.00 H new ATOM 37 N SER A 5 -11.100 25.087 -14.924 1.00 0.00 N ATOM 38 CA SER A 5 -10.252 24.380 -13.971 1.00 0.00 C ATOM 39 C SER A 5 -10.121 22.908 -14.349 1.00 0.00 C ATOM 40 O SER A 5 -11.056 22.305 -14.874 1.00 0.00 O ATOM 41 CB SER A 5 -10.823 24.507 -12.557 1.00 0.00 C ATOM 42 OG SER A 5 -9.801 24.394 -11.583 1.00 0.00 O ATOM 0 H SER A 5 -11.902 24.550 -15.254 1.00 0.00 H new ATOM 0 HA SER A 5 -9.261 24.833 -13.997 1.00 0.00 H new ATOM 0 HB2 SER A 5 -11.327 25.467 -12.450 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.573 23.733 -12.393 1.00 0.00 H new ATOM 0 HG SER A 5 -10.191 24.480 -10.688 1.00 0.00 H new ATOM 48 N SER A 6 -8.952 22.336 -14.077 1.00 0.00 N ATOM 49 CA SER A 6 -8.695 20.936 -14.392 1.00 0.00 C ATOM 50 C SER A 6 -7.445 20.438 -13.671 1.00 0.00 C ATOM 51 O SER A 6 -6.417 21.113 -13.649 1.00 0.00 O ATOM 52 CB SER A 6 -8.534 20.751 -15.902 1.00 0.00 C ATOM 53 OG SER A 6 -7.270 21.217 -16.341 1.00 0.00 O ATOM 0 H SER A 6 -8.168 22.821 -13.639 1.00 0.00 H new ATOM 0 HA SER A 6 -9.549 20.350 -14.051 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.645 19.697 -16.156 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.325 21.290 -16.424 1.00 0.00 H new ATOM 0 HG SER A 6 -7.191 21.086 -17.309 1.00 0.00 H new ATOM 59 N GLY A 7 -7.543 19.250 -13.082 1.00 0.00 N ATOM 60 CA GLY A 7 -6.415 18.681 -12.368 1.00 0.00 C ATOM 61 C GLY A 7 -5.142 18.697 -13.190 1.00 0.00 C ATOM 62 O GLY A 7 -5.118 18.211 -14.321 1.00 0.00 O ATOM 0 H GLY A 7 -8.383 18.672 -13.087 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.255 19.238 -11.445 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.648 17.655 -12.085 1.00 0.00 H new ATOM 66 N HIS A 8 -4.079 19.258 -12.621 1.00 0.00 N ATOM 67 CA HIS A 8 -2.796 19.336 -13.309 1.00 0.00 C ATOM 68 C HIS A 8 -1.642 19.143 -12.330 1.00 0.00 C ATOM 69 O HIS A 8 -1.554 19.832 -11.315 1.00 0.00 O ATOM 70 CB HIS A 8 -2.656 20.682 -14.021 1.00 0.00 C ATOM 71 CG HIS A 8 -1.280 20.938 -14.553 1.00 0.00 C ATOM 72 ND1 HIS A 8 -0.444 21.909 -14.043 1.00 0.00 N ATOM 73 CD2 HIS A 8 -0.594 20.342 -15.556 1.00 0.00 C ATOM 74 CE1 HIS A 8 0.696 21.900 -14.711 1.00 0.00 C ATOM 75 NE2 HIS A 8 0.631 20.958 -15.634 1.00 0.00 N ATOM 0 H HIS A 8 -4.081 19.665 -11.686 1.00 0.00 H new ATOM 0 HA HIS A 8 -2.759 18.536 -14.049 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.369 20.724 -14.845 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -2.923 21.480 -13.328 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -0.945 19.533 -16.179 1.00 0.00 H new ATOM 0 HE1 HIS A 8 1.538 22.552 -14.532 1.00 0.00 H new ATOM 0 HE2 HIS A 8 1.370 20.726 -16.297 1.00 0.00 H new ATOM 83 N GLY A 9 -0.758 18.199 -12.642 1.00 0.00 N ATOM 84 CA GLY A 9 0.378 17.932 -11.780 1.00 0.00 C ATOM 85 C GLY A 9 0.094 16.837 -10.770 1.00 0.00 C ATOM 86 O GLY A 9 -0.092 17.111 -9.585 1.00 0.00 O ATOM 0 H GLY A 9 -0.809 17.615 -13.477 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.234 17.646 -12.391 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.653 18.846 -11.253 1.00 0.00 H new ATOM 90 N GLU A 10 0.059 15.594 -11.241 1.00 0.00 N ATOM 91 CA GLU A 10 -0.207 14.455 -10.370 1.00 0.00 C ATOM 92 C GLU A 10 1.095 13.799 -9.921 1.00 0.00 C ATOM 93 O GLU A 10 1.878 13.322 -10.743 1.00 0.00 O ATOM 94 CB GLU A 10 -1.086 13.430 -11.089 1.00 0.00 C ATOM 95 CG GLU A 10 -2.489 13.934 -11.386 1.00 0.00 C ATOM 96 CD GLU A 10 -3.198 13.100 -12.435 1.00 0.00 C ATOM 97 OE1 GLU A 10 -3.740 12.033 -12.077 1.00 0.00 O ATOM 98 OE2 GLU A 10 -3.211 13.513 -13.613 1.00 0.00 O ATOM 0 H GLU A 10 0.211 15.351 -12.220 1.00 0.00 H new ATOM 0 HA GLU A 10 -0.734 14.819 -9.488 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.606 13.145 -12.025 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.154 12.530 -10.478 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.075 13.930 -10.467 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.435 14.969 -11.725 1.00 0.00 H new ATOM 105 N ARG A 11 1.320 13.778 -8.611 1.00 0.00 N ATOM 106 CA ARG A 11 2.527 13.182 -8.052 1.00 0.00 C ATOM 107 C ARG A 11 2.349 12.888 -6.565 1.00 0.00 C ATOM 108 O ARG A 11 2.190 13.801 -5.756 1.00 0.00 O ATOM 109 CB ARG A 11 3.724 14.112 -8.259 1.00 0.00 C ATOM 110 CG ARG A 11 5.062 13.391 -8.263 1.00 0.00 C ATOM 111 CD ARG A 11 5.547 13.109 -6.850 1.00 0.00 C ATOM 112 NE ARG A 11 7.003 13.016 -6.780 1.00 0.00 N ATOM 113 CZ ARG A 11 7.659 12.556 -5.720 1.00 0.00 C ATOM 114 NH1 ARG A 11 6.993 12.149 -4.649 1.00 0.00 N ATOM 115 NH2 ARG A 11 8.985 12.502 -5.732 1.00 0.00 N ATOM 0 H ARG A 11 0.682 14.167 -7.917 1.00 0.00 H new ATOM 0 HA ARG A 11 2.712 12.242 -8.572 1.00 0.00 H new ATOM 0 HB2 ARG A 11 3.603 14.641 -9.204 1.00 0.00 H new ATOM 0 HB3 ARG A 11 3.729 14.865 -7.471 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.970 12.453 -8.811 1.00 0.00 H new ATOM 0 HG3 ARG A 11 5.801 13.996 -8.789 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.202 13.899 -6.184 1.00 0.00 H new ATOM 0 HD3 ARG A 11 5.107 12.177 -6.495 1.00 0.00 H new ATOM 0 HE ARG A 11 7.545 13.321 -7.588 1.00 0.00 H new ATOM 0 HH11 ARG A 11 5.974 12.188 -4.637 1.00 0.00 H new ATOM 0 HH12 ARG A 11 7.500 11.796 -3.837 1.00 0.00 H new ATOM 0 HH21 ARG A 11 9.501 12.814 -6.555 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.488 12.149 -4.918 1.00 0.00 H new ATOM 129 N GLY A 12 2.378 11.606 -6.213 1.00 0.00 N ATOM 130 CA GLY A 12 2.218 11.214 -4.825 1.00 0.00 C ATOM 131 C GLY A 12 1.701 9.797 -4.678 1.00 0.00 C ATOM 132 O GLY A 12 2.044 8.918 -5.469 1.00 0.00 O ATOM 0 H GLY A 12 2.509 10.832 -6.864 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.176 11.303 -4.313 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.529 11.901 -4.334 1.00 0.00 H new ATOM 136 N HIS A 13 0.874 9.573 -3.662 1.00 0.00 N ATOM 137 CA HIS A 13 0.309 8.251 -3.413 1.00 0.00 C ATOM 138 C HIS A 13 -1.044 8.361 -2.717 1.00 0.00 C ATOM 139 O HIS A 13 -1.119 8.682 -1.531 1.00 0.00 O ATOM 140 CB HIS A 13 1.267 7.416 -2.563 1.00 0.00 C ATOM 141 CG HIS A 13 2.621 7.244 -3.180 1.00 0.00 C ATOM 142 ND1 HIS A 13 2.946 6.182 -3.997 1.00 0.00 N ATOM 143 CD2 HIS A 13 3.735 8.008 -3.097 1.00 0.00 C ATOM 144 CE1 HIS A 13 4.203 6.300 -4.388 1.00 0.00 C ATOM 145 NE2 HIS A 13 4.704 7.400 -3.856 1.00 0.00 N ATOM 0 H HIS A 13 0.580 10.289 -2.998 1.00 0.00 H new ATOM 0 HA HIS A 13 0.164 7.758 -4.374 1.00 0.00 H new ATOM 0 HB2 HIS A 13 1.379 7.888 -1.587 1.00 0.00 H new ATOM 0 HB3 HIS A 13 0.827 6.433 -2.393 1.00 0.00 H new ATOM 0 HD2 HIS A 13 3.842 8.926 -2.538 1.00 0.00 H new ATOM 0 HE1 HIS A 13 4.731 5.613 -5.033 1.00 0.00 H new ATOM 0 HE2 HIS A 13 5.656 7.742 -3.988 1.00 0.00 H new ATOM 153 N ARG A 14 -2.111 8.092 -3.462 1.00 0.00 N ATOM 154 CA ARG A 14 -3.461 8.163 -2.917 1.00 0.00 C ATOM 155 C ARG A 14 -3.902 6.805 -2.380 1.00 0.00 C ATOM 156 O ARG A 14 -3.619 5.766 -2.978 1.00 0.00 O ATOM 157 CB ARG A 14 -4.443 8.642 -3.988 1.00 0.00 C ATOM 158 CG ARG A 14 -5.891 8.653 -3.527 1.00 0.00 C ATOM 159 CD ARG A 14 -6.847 8.416 -4.686 1.00 0.00 C ATOM 160 NE ARG A 14 -6.582 7.150 -5.363 1.00 0.00 N ATOM 161 CZ ARG A 14 -7.432 6.577 -6.209 1.00 0.00 C ATOM 162 NH1 ARG A 14 -8.594 7.155 -6.480 1.00 0.00 N ATOM 163 NH2 ARG A 14 -7.119 5.424 -6.786 1.00 0.00 N ATOM 0 H ARG A 14 -2.067 7.823 -4.445 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.456 8.877 -2.093 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.163 9.648 -4.302 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.354 7.999 -4.864 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.038 7.884 -2.769 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.117 9.610 -3.057 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.873 8.422 -4.317 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.760 9.234 -5.401 1.00 0.00 H new ATOM 0 HE ARG A 14 -5.696 6.680 -5.177 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.838 8.042 -6.039 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.244 6.713 -7.130 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.226 4.977 -6.580 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -7.772 4.985 -7.435 1.00 0.00 H new ATOM 177 N CYS A 15 -4.597 6.820 -1.247 1.00 0.00 N ATOM 178 CA CYS A 15 -5.077 5.590 -0.627 1.00 0.00 C ATOM 179 C CYS A 15 -6.413 5.163 -1.229 1.00 0.00 C ATOM 180 O CYS A 15 -7.182 5.994 -1.710 1.00 0.00 O ATOM 181 CB CYS A 15 -5.222 5.779 0.884 1.00 0.00 C ATOM 182 SG CYS A 15 -5.851 4.311 1.760 1.00 0.00 S ATOM 0 H CYS A 15 -4.840 7.671 -0.739 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.345 4.806 -0.819 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.252 6.049 1.300 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.894 6.617 1.072 1.00 0.00 H new ATOM 187 N SER A 16 -6.680 3.862 -1.197 1.00 0.00 N ATOM 188 CA SER A 16 -7.921 3.323 -1.742 1.00 0.00 C ATOM 189 C SER A 16 -8.895 2.964 -0.624 1.00 0.00 C ATOM 190 O SER A 16 -10.111 3.016 -0.804 1.00 0.00 O ATOM 191 CB SER A 16 -7.633 2.089 -2.599 1.00 0.00 C ATOM 192 OG SER A 16 -8.611 1.933 -3.613 1.00 0.00 O ATOM 0 H SER A 16 -6.054 3.161 -0.800 1.00 0.00 H new ATOM 0 HA SER A 16 -8.378 4.091 -2.366 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.646 2.179 -3.052 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.614 1.200 -1.968 1.00 0.00 H new ATOM 0 HG SER A 16 -8.404 1.138 -4.148 1.00 0.00 H new ATOM 198 N ASP A 17 -8.350 2.599 0.532 1.00 0.00 N ATOM 199 CA ASP A 17 -9.169 2.232 1.681 1.00 0.00 C ATOM 200 C ASP A 17 -10.056 3.396 2.111 1.00 0.00 C ATOM 201 O ASP A 17 -11.268 3.244 2.264 1.00 0.00 O ATOM 202 CB ASP A 17 -8.282 1.793 2.847 1.00 0.00 C ATOM 203 CG ASP A 17 -7.985 0.306 2.821 1.00 0.00 C ATOM 204 OD1 ASP A 17 -8.918 -0.481 2.554 1.00 0.00 O ATOM 205 OD2 ASP A 17 -6.820 -0.071 3.066 1.00 0.00 O ATOM 0 H ASP A 17 -7.345 2.550 0.698 1.00 0.00 H new ATOM 0 HA ASP A 17 -9.809 1.400 1.388 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.345 2.348 2.816 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.771 2.046 3.787 1.00 0.00 H new ATOM 210 N CYS A 18 -9.443 4.559 2.305 1.00 0.00 N ATOM 211 CA CYS A 18 -10.176 5.750 2.719 1.00 0.00 C ATOM 212 C CYS A 18 -10.301 6.740 1.564 1.00 0.00 C ATOM 213 O CYS A 18 -11.376 7.285 1.314 1.00 0.00 O ATOM 214 CB CYS A 18 -9.476 6.418 3.904 1.00 0.00 C ATOM 215 SG CYS A 18 -7.707 6.756 3.629 1.00 0.00 S ATOM 0 H CYS A 18 -8.441 4.702 2.182 1.00 0.00 H new ATOM 0 HA CYS A 18 -11.177 5.444 3.022 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.983 7.356 4.130 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.581 5.779 4.781 1.00 0.00 H new ATOM 220 N GLY A 19 -9.194 6.967 0.863 1.00 0.00 N ATOM 221 CA GLY A 19 -9.202 7.891 -0.256 1.00 0.00 C ATOM 222 C GLY A 19 -8.429 9.161 0.035 1.00 0.00 C ATOM 223 O GLY A 19 -8.834 10.251 -0.370 1.00 0.00 O ATOM 0 H GLY A 19 -8.293 6.528 1.050 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.774 7.401 -1.131 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.232 8.146 -0.506 1.00 0.00 H new ATOM 227 N LYS A 20 -7.311 9.024 0.741 1.00 0.00 N ATOM 228 CA LYS A 20 -6.478 10.169 1.088 1.00 0.00 C ATOM 229 C LYS A 20 -5.382 10.379 0.048 1.00 0.00 C ATOM 230 O LYS A 20 -5.330 9.679 -0.963 1.00 0.00 O ATOM 231 CB LYS A 20 -5.853 9.971 2.470 1.00 0.00 C ATOM 232 CG LYS A 20 -6.692 10.537 3.604 1.00 0.00 C ATOM 233 CD LYS A 20 -6.034 10.304 4.954 1.00 0.00 C ATOM 234 CE LYS A 20 -5.116 11.455 5.332 1.00 0.00 C ATOM 235 NZ LYS A 20 -4.989 11.600 6.809 1.00 0.00 N ATOM 0 H LYS A 20 -6.961 8.130 1.084 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.112 11.056 1.107 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.698 8.906 2.640 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.870 10.442 2.486 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.840 11.606 3.450 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.679 10.074 3.594 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.802 10.183 5.718 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.463 9.376 4.926 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.130 11.291 4.897 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -5.502 12.382 4.908 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -4.355 12.395 7.027 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -5.926 11.781 7.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.597 10.725 7.211 1.00 0.00 H new ATOM 249 N PHE A 21 -4.508 11.347 0.304 1.00 0.00 N ATOM 250 CA PHE A 21 -3.413 11.649 -0.610 1.00 0.00 C ATOM 251 C PHE A 21 -2.128 11.942 0.159 1.00 0.00 C ATOM 252 O PHE A 21 -2.166 12.407 1.298 1.00 0.00 O ATOM 253 CB PHE A 21 -3.774 12.842 -1.497 1.00 0.00 C ATOM 254 CG PHE A 21 -2.792 13.083 -2.608 1.00 0.00 C ATOM 255 CD1 PHE A 21 -2.892 12.385 -3.801 1.00 0.00 C ATOM 256 CD2 PHE A 21 -1.770 14.006 -2.459 1.00 0.00 C ATOM 257 CE1 PHE A 21 -1.991 12.604 -4.826 1.00 0.00 C ATOM 258 CE2 PHE A 21 -0.866 14.229 -3.481 1.00 0.00 C ATOM 259 CZ PHE A 21 -0.976 13.526 -4.665 1.00 0.00 C ATOM 0 H PHE A 21 -4.537 11.935 1.137 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.247 10.775 -1.240 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.763 12.679 -1.926 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.838 13.738 -0.879 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.683 11.661 -3.931 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.678 14.557 -1.535 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.081 12.055 -5.752 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.074 14.952 -3.354 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.269 13.697 -5.463 1.00 0.00 H new ATOM 269 N PHE A 22 -0.991 11.667 -0.473 1.00 0.00 N ATOM 270 CA PHE A 22 0.306 11.899 0.152 1.00 0.00 C ATOM 271 C PHE A 22 1.356 12.263 -0.894 1.00 0.00 C ATOM 272 O PHE A 22 1.091 12.223 -2.097 1.00 0.00 O ATOM 273 CB PHE A 22 0.751 10.659 0.929 1.00 0.00 C ATOM 274 CG PHE A 22 -0.255 10.192 1.941 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.486 9.700 1.538 1.00 0.00 C ATOM 276 CD2 PHE A 22 0.030 10.244 3.296 1.00 0.00 C ATOM 277 CE1 PHE A 22 -2.414 9.271 2.468 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.894 9.816 4.231 1.00 0.00 C ATOM 279 CZ PHE A 22 -2.117 9.328 3.816 1.00 0.00 C ATOM 0 H PHE A 22 -0.942 11.283 -1.417 1.00 0.00 H new ATOM 0 HA PHE A 22 0.204 12.735 0.844 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.948 9.851 0.225 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.691 10.876 1.437 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.723 9.651 0.485 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.986 10.624 3.626 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.371 8.891 2.141 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.660 9.863 5.284 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.840 8.991 4.544 1.00 0.00 H new ATOM 289 N LEU A 23 2.548 12.617 -0.428 1.00 0.00 N ATOM 290 CA LEU A 23 3.639 12.989 -1.323 1.00 0.00 C ATOM 291 C LEU A 23 4.874 12.132 -1.060 1.00 0.00 C ATOM 292 O LEU A 23 5.582 11.747 -1.990 1.00 0.00 O ATOM 293 CB LEU A 23 3.985 14.469 -1.150 1.00 0.00 C ATOM 294 CG LEU A 23 2.996 15.465 -1.756 1.00 0.00 C ATOM 295 CD1 LEU A 23 2.969 15.336 -3.271 1.00 0.00 C ATOM 296 CD2 LEU A 23 1.604 15.254 -1.176 1.00 0.00 C ATOM 0 H LEU A 23 2.784 12.654 0.564 1.00 0.00 H new ATOM 0 HA LEU A 23 3.311 12.817 -2.348 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.074 14.679 -0.084 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.965 14.646 -1.592 1.00 0.00 H new ATOM 0 HG LEU A 23 3.324 16.473 -1.504 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.259 16.053 -3.685 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.963 15.537 -3.671 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.665 14.326 -3.545 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.913 15.971 -1.618 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.267 14.241 -1.398 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.634 15.398 -0.096 1.00 0.00 H new ATOM 308 N GLN A 24 5.123 11.836 0.211 1.00 0.00 N ATOM 309 CA GLN A 24 6.271 11.023 0.595 1.00 0.00 C ATOM 310 C GLN A 24 5.865 9.566 0.791 1.00 0.00 C ATOM 311 O GLN A 24 5.066 9.247 1.671 1.00 0.00 O ATOM 312 CB GLN A 24 6.901 11.567 1.879 1.00 0.00 C ATOM 313 CG GLN A 24 7.259 13.042 1.804 1.00 0.00 C ATOM 314 CD GLN A 24 8.606 13.282 1.151 1.00 0.00 C ATOM 315 OE1 GLN A 24 9.641 13.288 1.819 1.00 0.00 O ATOM 316 NE2 GLN A 24 8.601 13.483 -0.161 1.00 0.00 N ATOM 0 H GLN A 24 4.546 12.147 0.992 1.00 0.00 H new ATOM 0 HA GLN A 24 7.004 11.071 -0.210 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.210 11.411 2.707 1.00 0.00 H new ATOM 0 HB3 GLN A 24 7.801 10.994 2.103 1.00 0.00 H new ATOM 0 HG2 GLN A 24 6.488 13.571 1.244 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.267 13.462 2.810 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.720 13.470 -0.676 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.478 13.651 -0.655 1.00 0.00 H new ATOM 325 N ALA A 25 6.422 8.686 -0.035 1.00 0.00 N ATOM 326 CA ALA A 25 6.119 7.263 0.048 1.00 0.00 C ATOM 327 C ALA A 25 5.975 6.816 1.499 1.00 0.00 C ATOM 328 O ALA A 25 4.915 6.346 1.911 1.00 0.00 O ATOM 329 CB ALA A 25 7.200 6.452 -0.651 1.00 0.00 C ATOM 0 H ALA A 25 7.085 8.934 -0.769 1.00 0.00 H new ATOM 0 HA ALA A 25 5.167 7.089 -0.454 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.961 5.391 -0.581 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.253 6.744 -1.700 1.00 0.00 H new ATOM 0 HB3 ALA A 25 8.162 6.639 -0.173 1.00 0.00 H new ATOM 335 N SER A 26 7.049 6.967 2.269 1.00 0.00 N ATOM 336 CA SER A 26 7.043 6.574 3.673 1.00 0.00 C ATOM 337 C SER A 26 5.737 6.986 4.347 1.00 0.00 C ATOM 338 O SER A 26 5.027 6.154 4.909 1.00 0.00 O ATOM 339 CB SER A 26 8.229 7.204 4.406 1.00 0.00 C ATOM 340 OG SER A 26 8.227 8.614 4.261 1.00 0.00 O ATOM 0 H SER A 26 7.933 7.358 1.944 1.00 0.00 H new ATOM 0 HA SER A 26 7.130 5.489 3.721 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.187 6.944 5.464 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.161 6.796 4.014 1.00 0.00 H new ATOM 0 HG SER A 26 8.993 8.993 4.740 1.00 0.00 H new ATOM 346 N ASN A 27 5.429 8.278 4.286 1.00 0.00 N ATOM 347 CA ASN A 27 4.210 8.802 4.891 1.00 0.00 C ATOM 348 C ASN A 27 2.984 8.051 4.381 1.00 0.00 C ATOM 349 O ASN A 27 2.016 7.850 5.115 1.00 0.00 O ATOM 350 CB ASN A 27 4.069 10.296 4.591 1.00 0.00 C ATOM 351 CG ASN A 27 5.281 11.092 5.035 1.00 0.00 C ATOM 352 OD1 ASN A 27 6.267 10.529 5.509 1.00 0.00 O ATOM 353 ND2 ASN A 27 5.211 12.409 4.883 1.00 0.00 N ATOM 0 H ASN A 27 6.006 8.980 3.824 1.00 0.00 H new ATOM 0 HA ASN A 27 4.278 8.660 5.970 1.00 0.00 H new ATOM 0 HB2 ASN A 27 3.918 10.436 3.521 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.181 10.682 5.091 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.995 12.997 5.164 1.00 0.00 H new ATOM 0 HD22 ASN A 27 4.373 12.833 4.485 1.00 0.00 H new ATOM 360 N PHE A 28 3.032 7.639 3.118 1.00 0.00 N ATOM 361 CA PHE A 28 1.925 6.911 2.509 1.00 0.00 C ATOM 362 C PHE A 28 1.865 5.478 3.031 1.00 0.00 C ATOM 363 O PHE A 28 0.788 4.891 3.139 1.00 0.00 O ATOM 364 CB PHE A 28 2.067 6.905 0.986 1.00 0.00 C ATOM 365 CG PHE A 28 1.153 5.929 0.302 1.00 0.00 C ATOM 366 CD1 PHE A 28 -0.122 6.308 -0.085 1.00 0.00 C ATOM 367 CD2 PHE A 28 1.569 4.633 0.045 1.00 0.00 C ATOM 368 CE1 PHE A 28 -0.966 5.412 -0.714 1.00 0.00 C ATOM 369 CE2 PHE A 28 0.730 3.732 -0.584 1.00 0.00 C ATOM 370 CZ PHE A 28 -0.538 4.122 -0.964 1.00 0.00 C ATOM 0 H PHE A 28 3.825 7.797 2.497 1.00 0.00 H new ATOM 0 HA PHE A 28 0.998 7.417 2.778 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.865 7.907 0.606 1.00 0.00 H new ATOM 0 HB3 PHE A 28 3.099 6.668 0.726 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -0.461 7.315 0.107 1.00 0.00 H new ATOM 0 HD2 PHE A 28 2.561 4.323 0.340 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -1.958 5.720 -1.010 1.00 0.00 H new ATOM 0 HE2 PHE A 28 1.067 2.724 -0.778 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.195 3.420 -1.456 1.00 0.00 H new ATOM 380 N ILE A 29 3.028 4.922 3.352 1.00 0.00 N ATOM 381 CA ILE A 29 3.107 3.559 3.862 1.00 0.00 C ATOM 382 C ILE A 29 2.596 3.478 5.296 1.00 0.00 C ATOM 383 O ILE A 29 1.780 2.618 5.626 1.00 0.00 O ATOM 384 CB ILE A 29 4.550 3.023 3.813 1.00 0.00 C ATOM 385 CG1 ILE A 29 5.105 3.118 2.390 1.00 0.00 C ATOM 386 CG2 ILE A 29 4.599 1.586 4.311 1.00 0.00 C ATOM 387 CD1 ILE A 29 6.562 2.727 2.282 1.00 0.00 C ATOM 0 H ILE A 29 3.928 5.394 3.268 1.00 0.00 H new ATOM 0 HA ILE A 29 2.477 2.945 3.219 1.00 0.00 H new ATOM 0 HB ILE A 29 5.171 3.635 4.467 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.516 2.476 1.735 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.984 4.139 2.029 1.00 0.00 H new ATOM 0 HG21 ILE A 29 5.625 1.222 4.270 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.240 1.545 5.339 1.00 0.00 H new ATOM 0 HG23 ILE A 29 3.967 0.961 3.681 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.887 2.818 1.246 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.163 3.385 2.910 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.687 1.696 2.612 1.00 0.00 H new ATOM 399 N GLN A 30 3.079 4.381 6.143 1.00 0.00 N ATOM 400 CA GLN A 30 2.670 4.413 7.542 1.00 0.00 C ATOM 401 C GLN A 30 1.189 4.755 7.668 1.00 0.00 C ATOM 402 O GLN A 30 0.634 4.762 8.767 1.00 0.00 O ATOM 403 CB GLN A 30 3.508 5.429 8.318 1.00 0.00 C ATOM 404 CG GLN A 30 4.986 5.396 7.965 1.00 0.00 C ATOM 405 CD GLN A 30 5.868 5.895 9.093 1.00 0.00 C ATOM 406 OE1 GLN A 30 5.832 7.073 9.449 1.00 0.00 O ATOM 407 NE2 GLN A 30 6.666 4.999 9.662 1.00 0.00 N ATOM 0 H GLN A 30 3.754 5.100 5.885 1.00 0.00 H new ATOM 0 HA GLN A 30 2.833 3.421 7.964 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.120 6.429 8.127 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.394 5.242 9.386 1.00 0.00 H new ATOM 0 HG2 GLN A 30 5.272 4.376 7.710 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.157 6.006 7.078 1.00 0.00 H new ATOM 0 HE21 GLN A 30 6.663 4.033 9.335 1.00 0.00 H new ATOM 0 HE22 GLN A 30 7.282 5.277 10.426 1.00 0.00 H new ATOM 416 N HIS A 31 0.553 5.039 6.535 1.00 0.00 N ATOM 417 CA HIS A 31 -0.864 5.382 6.519 1.00 0.00 C ATOM 418 C HIS A 31 -1.713 4.167 6.157 1.00 0.00 C ATOM 419 O HIS A 31 -2.817 3.994 6.674 1.00 0.00 O ATOM 420 CB HIS A 31 -1.125 6.515 5.525 1.00 0.00 C ATOM 421 CG HIS A 31 -2.536 6.560 5.026 1.00 0.00 C ATOM 422 ND1 HIS A 31 -3.563 7.159 5.725 1.00 0.00 N ATOM 423 CD2 HIS A 31 -3.088 6.079 3.888 1.00 0.00 C ATOM 424 CE1 HIS A 31 -4.686 7.042 5.039 1.00 0.00 C ATOM 425 NE2 HIS A 31 -4.425 6.391 3.920 1.00 0.00 N ATOM 0 H HIS A 31 0.997 5.038 5.617 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.143 5.714 7.519 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.886 7.466 6.000 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.451 6.404 4.675 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -3.470 7.620 6.630 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.573 5.548 3.101 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.653 7.415 5.342 1.00 0.00 H new ATOM 433 N ARG A 32 -1.191 3.330 5.267 1.00 0.00 N ATOM 434 CA ARG A 32 -1.902 2.132 4.836 1.00 0.00 C ATOM 435 C ARG A 32 -1.980 1.110 5.965 1.00 0.00 C ATOM 436 O ARG A 32 -2.704 0.118 5.869 1.00 0.00 O ATOM 437 CB ARG A 32 -1.210 1.513 3.620 1.00 0.00 C ATOM 438 CG ARG A 32 -1.065 2.471 2.448 1.00 0.00 C ATOM 439 CD ARG A 32 -2.320 2.496 1.591 1.00 0.00 C ATOM 440 NE ARG A 32 -2.689 1.163 1.121 1.00 0.00 N ATOM 441 CZ ARG A 32 -2.014 0.499 0.190 1.00 0.00 C ATOM 442 NH1 ARG A 32 -0.940 1.040 -0.368 1.00 0.00 N ATOM 443 NH2 ARG A 32 -2.412 -0.710 -0.184 1.00 0.00 N ATOM 0 H ARG A 32 -0.278 3.459 4.830 1.00 0.00 H new ATOM 0 HA ARG A 32 -2.916 2.421 4.561 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.221 1.161 3.915 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.776 0.639 3.296 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.857 3.474 2.820 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.212 2.174 1.838 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.144 2.918 2.167 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.161 3.151 0.735 1.00 0.00 H new ATOM 0 HE ARG A 32 -3.510 0.718 1.530 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.630 1.969 -0.082 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.424 0.527 -1.083 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -3.237 -1.130 0.244 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -1.893 -1.219 -0.899 1.00 0.00 H new ATOM 457 N ARG A 33 -1.231 1.358 7.034 1.00 0.00 N ATOM 458 CA ARG A 33 -1.214 0.458 8.181 1.00 0.00 C ATOM 459 C ARG A 33 -2.493 0.599 9.002 1.00 0.00 C ATOM 460 O ARG A 33 -3.079 -0.395 9.431 1.00 0.00 O ATOM 461 CB ARG A 33 0.004 0.742 9.062 1.00 0.00 C ATOM 462 CG ARG A 33 1.052 1.614 8.390 1.00 0.00 C ATOM 463 CD ARG A 33 2.449 1.301 8.901 1.00 0.00 C ATOM 464 NE ARG A 33 2.814 2.136 10.042 1.00 0.00 N ATOM 465 CZ ARG A 33 3.940 1.988 10.731 1.00 0.00 C ATOM 466 NH1 ARG A 33 4.806 1.041 10.396 1.00 0.00 N ATOM 467 NH2 ARG A 33 4.202 2.787 11.757 1.00 0.00 N ATOM 0 H ARG A 33 -0.628 2.175 7.130 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.153 -0.564 7.808 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.327 1.229 9.979 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.462 -0.204 9.351 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.016 1.462 7.311 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.824 2.664 8.572 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.503 0.251 9.188 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.171 1.449 8.098 1.00 0.00 H new ATOM 0 HE ARG A 33 2.169 2.873 10.326 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.608 0.425 9.608 1.00 0.00 H new ATOM 0 HH12 ARG A 33 5.670 0.929 10.926 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.538 3.516 12.018 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.067 2.672 12.285 1.00 0.00 H new ATOM 481 N ILE A 34 -2.918 1.840 9.215 1.00 0.00 N ATOM 482 CA ILE A 34 -4.127 2.110 9.983 1.00 0.00 C ATOM 483 C ILE A 34 -5.256 1.167 9.582 1.00 0.00 C ATOM 484 O ILE A 34 -6.049 0.738 10.421 1.00 0.00 O ATOM 485 CB ILE A 34 -4.598 3.565 9.798 1.00 0.00 C ATOM 486 CG1 ILE A 34 -5.453 3.690 8.535 1.00 0.00 C ATOM 487 CG2 ILE A 34 -3.403 4.504 9.731 1.00 0.00 C ATOM 488 CD1 ILE A 34 -6.001 5.082 8.312 1.00 0.00 C ATOM 0 H ILE A 34 -2.444 2.673 8.867 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.877 1.948 11.032 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.208 3.846 10.656 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.855 3.401 7.671 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -6.284 2.987 8.597 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.752 5.528 9.600 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.831 4.431 10.656 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.769 4.226 8.889 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.597 5.097 7.399 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.626 5.367 9.158 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.175 5.787 8.217 1.00 0.00 H new ATOM 500 N HIS A 35 -5.323 0.847 8.293 1.00 0.00 N ATOM 501 CA HIS A 35 -6.354 -0.048 7.780 1.00 0.00 C ATOM 502 C HIS A 35 -6.034 -1.499 8.124 1.00 0.00 C ATOM 503 O HIS A 35 -6.933 -2.330 8.260 1.00 0.00 O ATOM 504 CB HIS A 35 -6.490 0.112 6.266 1.00 0.00 C ATOM 505 CG HIS A 35 -6.617 1.537 5.822 1.00 0.00 C ATOM 506 ND1 HIS A 35 -7.693 2.333 6.150 1.00 0.00 N ATOM 507 CD2 HIS A 35 -5.794 2.308 5.074 1.00 0.00 C ATOM 508 CE1 HIS A 35 -7.528 3.533 5.621 1.00 0.00 C ATOM 509 NE2 HIS A 35 -6.383 3.543 4.963 1.00 0.00 N ATOM 0 H HIS A 35 -4.676 1.194 7.585 1.00 0.00 H new ATOM 0 HA HIS A 35 -7.300 0.218 8.252 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.621 -0.334 5.783 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.364 -0.444 5.927 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -8.492 2.042 6.713 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.850 2.008 4.644 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -8.213 4.363 5.711 1.00 0.00 H new ATOM 517 N THR A 36 -4.746 -1.799 8.263 1.00 0.00 N ATOM 518 CA THR A 36 -4.307 -3.150 8.589 1.00 0.00 C ATOM 519 C THR A 36 -4.720 -3.536 10.005 1.00 0.00 C ATOM 520 O THR A 36 -4.193 -3.007 10.982 1.00 0.00 O ATOM 521 CB THR A 36 -2.779 -3.292 8.456 1.00 0.00 C ATOM 522 OG1 THR A 36 -2.129 -2.632 9.548 1.00 0.00 O ATOM 523 CG2 THR A 36 -2.294 -2.704 7.139 1.00 0.00 C ATOM 0 H THR A 36 -3.989 -1.124 8.155 1.00 0.00 H new ATOM 0 HA THR A 36 -4.790 -3.819 7.877 1.00 0.00 H new ATOM 0 HB THR A 36 -2.531 -4.353 8.475 1.00 0.00 H new ATOM 0 HG1 THR A 36 -2.771 -2.053 10.009 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.212 -2.816 7.067 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.769 -3.228 6.310 1.00 0.00 H new ATOM 0 HG23 THR A 36 -2.553 -1.646 7.095 1.00 0.00 H new ATOM 531 N GLY A 37 -5.667 -4.464 10.108 1.00 0.00 N ATOM 532 CA GLY A 37 -6.135 -4.905 11.409 1.00 0.00 C ATOM 533 C GLY A 37 -7.630 -5.151 11.435 1.00 0.00 C ATOM 534 O GLY A 37 -8.358 -4.505 12.188 1.00 0.00 O ATOM 0 H GLY A 37 -6.118 -4.918 9.314 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.614 -5.821 11.687 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.881 -4.154 12.157 1.00 0.00 H new ATOM 538 N GLU A 38 -8.089 -6.087 10.610 1.00 0.00 N ATOM 539 CA GLU A 38 -9.508 -6.414 10.540 1.00 0.00 C ATOM 540 C GLU A 38 -9.807 -7.704 11.300 1.00 0.00 C ATOM 541 O GLU A 38 -9.059 -8.678 11.212 1.00 0.00 O ATOM 542 CB GLU A 38 -9.951 -6.554 9.082 1.00 0.00 C ATOM 543 CG GLU A 38 -11.409 -6.192 8.852 1.00 0.00 C ATOM 544 CD GLU A 38 -11.727 -5.955 7.389 1.00 0.00 C ATOM 545 OE1 GLU A 38 -11.061 -6.571 6.530 1.00 0.00 O ATOM 546 OE2 GLU A 38 -12.641 -5.154 7.102 1.00 0.00 O ATOM 0 H GLU A 38 -7.499 -6.632 9.981 1.00 0.00 H new ATOM 0 HA GLU A 38 -10.065 -5.601 11.005 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -9.324 -5.917 8.458 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -9.785 -7.581 8.757 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -12.043 -6.993 9.233 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -11.651 -5.295 9.423 1.00 0.00 H new ATOM 553 N LYS A 39 -10.906 -7.703 12.046 1.00 0.00 N ATOM 554 CA LYS A 39 -11.307 -8.871 12.821 1.00 0.00 C ATOM 555 C LYS A 39 -12.207 -9.787 11.998 1.00 0.00 C ATOM 556 O LYS A 39 -13.199 -9.358 11.409 1.00 0.00 O ATOM 557 CB LYS A 39 -12.032 -8.438 14.097 1.00 0.00 C ATOM 558 CG LYS A 39 -11.115 -7.823 15.139 1.00 0.00 C ATOM 559 CD LYS A 39 -11.895 -7.323 16.344 1.00 0.00 C ATOM 560 CE LYS A 39 -12.270 -8.464 17.277 1.00 0.00 C ATOM 561 NZ LYS A 39 -12.913 -7.970 18.526 1.00 0.00 N ATOM 0 H LYS A 39 -11.536 -6.905 12.130 1.00 0.00 H new ATOM 0 HA LYS A 39 -10.407 -9.423 13.092 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -12.808 -7.718 13.837 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -12.533 -9.303 14.531 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -10.381 -8.562 15.461 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -10.561 -6.996 14.695 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -11.298 -6.589 16.886 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -12.799 -6.814 16.008 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -12.949 -9.145 16.764 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -11.377 -9.035 17.530 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -13.154 -8.778 19.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -12.256 -7.340 19.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -13.779 -7.447 18.287 1.00 0.00 H new ATOM 575 N PRO A 40 -11.855 -11.081 11.956 1.00 0.00 N ATOM 576 CA PRO A 40 -12.619 -12.085 11.210 1.00 0.00 C ATOM 577 C PRO A 40 -13.975 -12.373 11.847 1.00 0.00 C ATOM 578 O PRO A 40 -14.396 -11.680 12.772 1.00 0.00 O ATOM 579 CB PRO A 40 -11.726 -13.327 11.270 1.00 0.00 C ATOM 580 CG PRO A 40 -10.905 -13.145 12.499 1.00 0.00 C ATOM 581 CD PRO A 40 -10.685 -11.663 12.634 1.00 0.00 C ATOM 0 HA PRO A 40 -12.845 -11.754 10.196 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -12.320 -14.239 11.322 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -11.098 -13.406 10.383 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -11.418 -13.545 13.374 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -9.956 -13.675 12.416 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -10.633 -11.358 13.679 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -9.752 -11.351 12.165 1.00 0.00 H new ATOM 589 N SER A 41 -14.653 -13.401 11.345 1.00 0.00 N ATOM 590 CA SER A 41 -15.962 -13.778 11.864 1.00 0.00 C ATOM 591 C SER A 41 -15.902 -14.019 13.369 1.00 0.00 C ATOM 592 O SER A 41 -16.611 -13.375 14.141 1.00 0.00 O ATOM 593 CB SER A 41 -16.472 -15.034 11.154 1.00 0.00 C ATOM 594 OG SER A 41 -16.555 -14.831 9.754 1.00 0.00 O ATOM 0 H SER A 41 -14.317 -13.987 10.580 1.00 0.00 H new ATOM 0 HA SER A 41 -16.652 -12.956 11.674 1.00 0.00 H new ATOM 0 HB2 SER A 41 -15.805 -15.870 11.364 1.00 0.00 H new ATOM 0 HB3 SER A 41 -17.454 -15.303 11.544 1.00 0.00 H new ATOM 0 HG SER A 41 -16.882 -15.649 9.324 1.00 0.00 H new ATOM 600 N GLY A 42 -15.049 -14.953 13.779 1.00 0.00 N ATOM 601 CA GLY A 42 -14.911 -15.263 15.190 1.00 0.00 C ATOM 602 C GLY A 42 -13.492 -15.640 15.564 1.00 0.00 C ATOM 603 O GLY A 42 -13.158 -16.816 15.716 1.00 0.00 O ATOM 0 H GLY A 42 -14.451 -15.500 13.159 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -15.222 -14.401 15.780 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -15.581 -16.084 15.446 1.00 0.00 H new ATOM 607 N PRO A 43 -12.627 -14.627 15.718 1.00 0.00 N ATOM 608 CA PRO A 43 -11.221 -14.833 16.078 1.00 0.00 C ATOM 609 C PRO A 43 -11.055 -15.320 17.513 1.00 0.00 C ATOM 610 O PRO A 43 -11.914 -15.083 18.362 1.00 0.00 O ATOM 611 CB PRO A 43 -10.604 -13.442 15.911 1.00 0.00 C ATOM 612 CG PRO A 43 -11.742 -12.498 16.097 1.00 0.00 C ATOM 613 CD PRO A 43 -12.955 -13.201 15.552 1.00 0.00 C ATOM 0 HA PRO A 43 -10.751 -15.600 15.462 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -9.819 -13.266 16.647 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -10.150 -13.326 14.927 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -11.875 -12.249 17.150 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -11.563 -11.562 15.569 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -13.857 -12.930 16.101 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -13.130 -12.948 14.506 1.00 0.00 H new ATOM 621 N SER A 44 -9.946 -16.003 17.777 1.00 0.00 N ATOM 622 CA SER A 44 -9.670 -16.527 19.109 1.00 0.00 C ATOM 623 C SER A 44 -8.355 -15.972 19.650 1.00 0.00 C ATOM 624 O SER A 44 -7.290 -16.549 19.433 1.00 0.00 O ATOM 625 CB SER A 44 -9.616 -18.056 19.078 1.00 0.00 C ATOM 626 OG SER A 44 -10.895 -18.606 18.811 1.00 0.00 O ATOM 0 H SER A 44 -9.224 -16.206 17.086 1.00 0.00 H new ATOM 0 HA SER A 44 -10.477 -16.212 19.770 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.910 -18.383 18.315 1.00 0.00 H new ATOM 0 HB3 SER A 44 -9.248 -18.430 20.034 1.00 0.00 H new ATOM 0 HG SER A 44 -10.834 -19.584 18.795 1.00 0.00 H new ATOM 632 N SER A 45 -8.440 -14.848 20.354 1.00 0.00 N ATOM 633 CA SER A 45 -7.258 -14.212 20.923 1.00 0.00 C ATOM 634 C SER A 45 -7.307 -14.239 22.448 1.00 0.00 C ATOM 635 O SER A 45 -6.434 -14.813 23.097 1.00 0.00 O ATOM 636 CB SER A 45 -7.144 -12.768 20.431 1.00 0.00 C ATOM 637 OG SER A 45 -5.796 -12.330 20.444 1.00 0.00 O ATOM 0 H SER A 45 -9.315 -14.359 20.544 1.00 0.00 H new ATOM 0 HA SER A 45 -6.382 -14.771 20.595 1.00 0.00 H new ATOM 0 HB2 SER A 45 -7.545 -12.692 19.420 1.00 0.00 H new ATOM 0 HB3 SER A 45 -7.748 -12.116 21.063 1.00 0.00 H new ATOM 0 HG SER A 45 -5.749 -11.405 20.124 1.00 0.00 H new ATOM 643 N GLY A 46 -8.335 -13.614 23.012 1.00 0.00 N ATOM 644 CA GLY A 46 -8.480 -13.577 24.456 1.00 0.00 C ATOM 645 C GLY A 46 -8.602 -14.962 25.061 1.00 0.00 C ATOM 646 O GLY A 46 -8.790 -15.071 26.272 1.00 0.00 O ATOM 0 H GLY A 46 -9.071 -13.132 22.495 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -7.620 -13.068 24.892 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -9.362 -12.992 24.715 1.00 0.00 H new TER 650 GLY A 46 HETATM 651 ZN ZN A 201 -6.172 5.226 3.943 1.00 0.00 ZN