USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=14 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= -0.0875 USER MOD Set 1.2: A 27 ASN : amide:sc= -1.22 K(o=-1.3,f=-6.4!) USER MOD Single : A 1 GLY N :NH3+ -130:sc= 0.0439 (180deg=0) USER MOD Single : A 2 SER OG : rot 28:sc= 0.36 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 42:sc= 0.257 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -0.132 X(o=-0.13,f=-0.0066) USER MOD Single : A 13 HIS :FLIP no HD1:sc= -0.505 F(o=-1,f=-0.5) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0171) USER MOD Single : A 24 GLN : amide:sc= -0.0991 K(o=-0.099,f=-1.8!) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.052) USER MOD Single : A 31 HIS : no HE2:sc= -4.76! C(o=-4.8!,f=-7!) USER MOD Single : A 36 THR OG1 : rot -61:sc= 0.48 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= -0.111 USER MOD Single : A 45 SER OG : rot 1:sc= 0.309 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -20.979 -8.153 -7.252 1.00 0.00 N ATOM 2 CA GLY A 1 -20.060 -7.042 -7.091 1.00 0.00 C ATOM 3 C GLY A 1 -19.034 -6.973 -8.204 1.00 0.00 C ATOM 4 O GLY A 1 -19.258 -7.492 -9.298 1.00 0.00 O ATOM 0 H1 GLY A 1 -21.957 -7.811 -7.159 1.00 0.00 H new ATOM 0 H2 GLY A 1 -20.849 -8.578 -8.192 1.00 0.00 H new ATOM 0 H3 GLY A 1 -20.791 -8.868 -6.520 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -20.624 -6.109 -7.062 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -19.547 -7.134 -6.134 1.00 0.00 H new ATOM 8 N SER A 2 -17.905 -6.328 -7.928 1.00 0.00 N ATOM 9 CA SER A 2 -16.842 -6.187 -8.917 1.00 0.00 C ATOM 10 C SER A 2 -15.486 -6.023 -8.237 1.00 0.00 C ATOM 11 O SER A 2 -15.377 -5.383 -7.191 1.00 0.00 O ATOM 12 CB SER A 2 -17.119 -4.989 -9.826 1.00 0.00 C ATOM 13 OG SER A 2 -17.953 -5.354 -10.912 1.00 0.00 O ATOM 0 H SER A 2 -17.703 -5.894 -7.027 1.00 0.00 H new ATOM 0 HA SER A 2 -16.818 -7.094 -9.521 1.00 0.00 H new ATOM 0 HB2 SER A 2 -17.593 -4.194 -9.251 1.00 0.00 H new ATOM 0 HB3 SER A 2 -16.178 -4.590 -10.204 1.00 0.00 H new ATOM 0 HG SER A 2 -18.523 -6.106 -10.648 1.00 0.00 H new ATOM 19 N SER A 3 -14.455 -6.606 -8.840 1.00 0.00 N ATOM 20 CA SER A 3 -13.106 -6.528 -8.293 1.00 0.00 C ATOM 21 C SER A 3 -12.083 -6.287 -9.400 1.00 0.00 C ATOM 22 O SER A 3 -12.341 -6.567 -10.570 1.00 0.00 O ATOM 23 CB SER A 3 -12.764 -7.814 -7.538 1.00 0.00 C ATOM 24 OG SER A 3 -12.598 -8.901 -8.432 1.00 0.00 O ATOM 0 H SER A 3 -14.528 -7.137 -9.707 1.00 0.00 H new ATOM 0 HA SER A 3 -13.070 -5.687 -7.600 1.00 0.00 H new ATOM 0 HB2 SER A 3 -11.850 -7.669 -6.962 1.00 0.00 H new ATOM 0 HB3 SER A 3 -13.556 -8.043 -6.825 1.00 0.00 H new ATOM 0 HG SER A 3 -12.378 -9.711 -7.925 1.00 0.00 H new ATOM 30 N GLY A 4 -10.921 -5.765 -9.020 1.00 0.00 N ATOM 31 CA GLY A 4 -9.876 -5.495 -9.991 1.00 0.00 C ATOM 32 C GLY A 4 -8.783 -4.605 -9.433 1.00 0.00 C ATOM 33 O GLY A 4 -8.636 -4.478 -8.218 1.00 0.00 O ATOM 0 H GLY A 4 -10.684 -5.524 -8.058 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -9.440 -6.437 -10.322 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -10.314 -5.021 -10.869 1.00 0.00 H new ATOM 37 N SER A 5 -8.013 -3.988 -10.324 1.00 0.00 N ATOM 38 CA SER A 5 -6.924 -3.109 -9.914 1.00 0.00 C ATOM 39 C SER A 5 -7.111 -1.708 -10.486 1.00 0.00 C ATOM 40 O SER A 5 -7.000 -1.499 -11.694 1.00 0.00 O ATOM 41 CB SER A 5 -5.580 -3.682 -10.368 1.00 0.00 C ATOM 42 OG SER A 5 -5.611 -4.028 -11.742 1.00 0.00 O ATOM 0 H SER A 5 -8.123 -4.081 -11.334 1.00 0.00 H new ATOM 0 HA SER A 5 -6.934 -3.042 -8.826 1.00 0.00 H new ATOM 0 HB2 SER A 5 -4.791 -2.951 -10.192 1.00 0.00 H new ATOM 0 HB3 SER A 5 -5.337 -4.563 -9.773 1.00 0.00 H new ATOM 0 HG SER A 5 -6.080 -3.330 -12.245 1.00 0.00 H new ATOM 48 N SER A 6 -7.397 -0.750 -9.610 1.00 0.00 N ATOM 49 CA SER A 6 -7.604 0.631 -10.027 1.00 0.00 C ATOM 50 C SER A 6 -6.997 1.601 -9.017 1.00 0.00 C ATOM 51 O SER A 6 -6.864 1.282 -7.836 1.00 0.00 O ATOM 52 CB SER A 6 -9.098 0.918 -10.191 1.00 0.00 C ATOM 53 OG SER A 6 -9.769 0.858 -8.945 1.00 0.00 O ATOM 0 H SER A 6 -7.491 -0.906 -8.606 1.00 0.00 H new ATOM 0 HA SER A 6 -7.106 0.773 -10.986 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.235 1.904 -10.634 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.537 0.195 -10.879 1.00 0.00 H new ATOM 0 HG SER A 6 -10.722 1.047 -9.077 1.00 0.00 H new ATOM 59 N GLY A 7 -6.629 2.787 -9.492 1.00 0.00 N ATOM 60 CA GLY A 7 -6.039 3.785 -8.619 1.00 0.00 C ATOM 61 C GLY A 7 -4.727 4.322 -9.155 1.00 0.00 C ATOM 62 O GLY A 7 -3.734 3.598 -9.225 1.00 0.00 O ATOM 0 H GLY A 7 -6.729 3.074 -10.466 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.740 4.610 -8.490 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.874 3.349 -7.634 1.00 0.00 H new ATOM 66 N HIS A 8 -4.722 5.596 -9.536 1.00 0.00 N ATOM 67 CA HIS A 8 -3.522 6.229 -10.070 1.00 0.00 C ATOM 68 C HIS A 8 -3.193 7.506 -9.301 1.00 0.00 C ATOM 69 O HIS A 8 -4.041 8.054 -8.598 1.00 0.00 O ATOM 70 CB HIS A 8 -3.704 6.546 -11.554 1.00 0.00 C ATOM 71 CG HIS A 8 -5.026 7.173 -11.875 1.00 0.00 C ATOM 72 ND1 HIS A 8 -5.903 6.648 -12.801 1.00 0.00 N ATOM 73 CD2 HIS A 8 -5.621 8.286 -11.385 1.00 0.00 C ATOM 74 CE1 HIS A 8 -6.978 7.413 -12.868 1.00 0.00 C ATOM 75 NE2 HIS A 8 -6.832 8.413 -12.018 1.00 0.00 N ATOM 0 H HIS A 8 -5.535 6.209 -9.485 1.00 0.00 H new ATOM 0 HA HIS A 8 -2.692 5.532 -9.955 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -2.906 7.216 -11.874 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -3.598 5.626 -12.129 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -5.218 8.950 -10.635 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -7.831 7.248 -13.509 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -7.509 9.159 -11.858 1.00 0.00 H new ATOM 83 N GLY A 9 -1.957 7.974 -9.441 1.00 0.00 N ATOM 84 CA GLY A 9 -1.538 9.181 -8.753 1.00 0.00 C ATOM 85 C GLY A 9 -0.174 9.662 -9.204 1.00 0.00 C ATOM 86 O GLY A 9 0.829 9.418 -8.535 1.00 0.00 O ATOM 0 H GLY A 9 -1.238 7.539 -10.019 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.273 9.968 -8.926 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.517 8.995 -7.679 1.00 0.00 H new ATOM 90 N GLU A 10 -0.135 10.346 -10.344 1.00 0.00 N ATOM 91 CA GLU A 10 1.118 10.859 -10.884 1.00 0.00 C ATOM 92 C GLU A 10 1.928 11.565 -9.801 1.00 0.00 C ATOM 93 O GLU A 10 3.063 11.184 -9.512 1.00 0.00 O ATOM 94 CB GLU A 10 0.843 11.822 -12.041 1.00 0.00 C ATOM 95 CG GLU A 10 0.409 11.128 -13.321 1.00 0.00 C ATOM 96 CD GLU A 10 0.427 12.054 -14.522 1.00 0.00 C ATOM 97 OE1 GLU A 10 1.469 12.701 -14.756 1.00 0.00 O ATOM 98 OE2 GLU A 10 -0.601 12.133 -15.227 1.00 0.00 O ATOM 0 H GLU A 10 -0.957 10.557 -10.911 1.00 0.00 H new ATOM 0 HA GLU A 10 1.698 10.014 -11.254 1.00 0.00 H new ATOM 0 HB2 GLU A 10 0.068 12.527 -11.739 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.743 12.404 -12.240 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.067 10.280 -13.511 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.597 10.728 -13.190 1.00 0.00 H new ATOM 105 N ARG A 11 1.338 12.597 -9.207 1.00 0.00 N ATOM 106 CA ARG A 11 2.006 13.358 -8.158 1.00 0.00 C ATOM 107 C ARG A 11 1.504 12.939 -6.779 1.00 0.00 C ATOM 108 O ARG A 11 0.309 13.005 -6.495 1.00 0.00 O ATOM 109 CB ARG A 11 1.776 14.857 -8.361 1.00 0.00 C ATOM 110 CG ARG A 11 2.879 15.726 -7.778 1.00 0.00 C ATOM 111 CD ARG A 11 2.776 15.815 -6.264 1.00 0.00 C ATOM 112 NE ARG A 11 1.571 16.522 -5.837 1.00 0.00 N ATOM 113 CZ ARG A 11 1.456 17.845 -5.838 1.00 0.00 C ATOM 114 NH1 ARG A 11 2.468 18.602 -6.241 1.00 0.00 N ATOM 115 NH2 ARG A 11 0.327 18.415 -5.436 1.00 0.00 N ATOM 0 H ARG A 11 0.399 12.925 -9.434 1.00 0.00 H new ATOM 0 HA ARG A 11 3.074 13.149 -8.217 1.00 0.00 H new ATOM 0 HB2 ARG A 11 1.689 15.062 -9.428 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.826 15.135 -7.905 1.00 0.00 H new ATOM 0 HG2 ARG A 11 3.851 15.317 -8.054 1.00 0.00 H new ATOM 0 HG3 ARG A 11 2.821 16.726 -8.207 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.776 14.810 -5.841 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.655 16.326 -5.870 1.00 0.00 H new ATOM 0 HE ARG A 11 0.774 15.969 -5.521 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.337 18.168 -6.551 1.00 0.00 H new ATOM 0 HH12 ARG A 11 2.377 19.618 -6.241 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -0.454 17.837 -5.126 1.00 0.00 H new ATOM 0 HH22 ARG A 11 0.240 19.431 -5.437 1.00 0.00 H new ATOM 129 N GLY A 12 2.427 12.506 -5.926 1.00 0.00 N ATOM 130 CA GLY A 12 2.059 12.081 -4.588 1.00 0.00 C ATOM 131 C GLY A 12 1.550 10.653 -4.552 1.00 0.00 C ATOM 132 O GLY A 12 1.795 9.876 -5.475 1.00 0.00 O ATOM 0 H GLY A 12 3.423 12.442 -6.137 1.00 0.00 H new ATOM 0 HA2 GLY A 12 2.924 12.172 -3.931 1.00 0.00 H new ATOM 0 HA3 GLY A 12 1.290 12.747 -4.197 1.00 0.00 H new ATOM 136 N HIS A 13 0.841 10.306 -3.483 1.00 0.00 N ATOM 137 CA HIS A 13 0.296 8.962 -3.330 1.00 0.00 C ATOM 138 C HIS A 13 -1.043 8.997 -2.601 1.00 0.00 C ATOM 139 O HIS A 13 -1.104 9.301 -1.409 1.00 0.00 O ATOM 140 CB HIS A 13 1.281 8.074 -2.569 1.00 0.00 C ATOM 141 CG HIS A 13 2.651 8.043 -3.174 1.00 0.00 C ATOM 142 ND1 HIS A 13 3.687 8.906 -3.063 1.00 0.00 N flip ATOM 143 CD2 HIS A 13 3.083 7.033 -4.008 1.00 0.00 C flip ATOM 144 CE1 HIS A 13 4.716 8.407 -3.824 1.00 0.00 C flip ATOM 145 NE2 HIS A 13 4.326 7.276 -4.383 1.00 0.00 N flip ATOM 0 H HIS A 13 0.630 10.937 -2.710 1.00 0.00 H new ATOM 0 HA HIS A 13 0.136 8.546 -4.325 1.00 0.00 H new ATOM 0 HB2 HIS A 13 1.355 8.426 -1.540 1.00 0.00 H new ATOM 0 HB3 HIS A 13 0.887 7.058 -2.530 1.00 0.00 H new ATOM 0 HD2 HIS A 13 2.497 6.177 -4.308 1.00 0.00 H new ATOM 0 HE1 HIS A 13 5.686 8.865 -3.945 1.00 0.00 H new ATOM 0 HE2 HIS A 13 4.889 6.690 -4.999 1.00 0.00 H new ATOM 153 N ARG A 14 -2.114 8.686 -3.324 1.00 0.00 N ATOM 154 CA ARG A 14 -3.452 8.684 -2.746 1.00 0.00 C ATOM 155 C ARG A 14 -3.846 7.283 -2.290 1.00 0.00 C ATOM 156 O ARG A 14 -3.493 6.289 -2.926 1.00 0.00 O ATOM 157 CB ARG A 14 -4.470 9.206 -3.762 1.00 0.00 C ATOM 158 CG ARG A 14 -5.901 9.196 -3.251 1.00 0.00 C ATOM 159 CD ARG A 14 -6.898 9.046 -4.389 1.00 0.00 C ATOM 160 NE ARG A 14 -6.878 10.196 -5.290 1.00 0.00 N ATOM 161 CZ ARG A 14 -7.836 10.455 -6.173 1.00 0.00 C ATOM 162 NH1 ARG A 14 -8.885 9.650 -6.273 1.00 0.00 N ATOM 163 NH2 ARG A 14 -7.746 11.521 -6.957 1.00 0.00 N ATOM 0 H ARG A 14 -2.081 8.432 -4.311 1.00 0.00 H new ATOM 0 HA ARG A 14 -3.446 9.342 -1.877 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -4.201 10.224 -4.043 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -4.412 8.600 -4.666 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -6.030 8.378 -2.543 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -6.102 10.121 -2.710 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -6.672 8.140 -4.952 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -7.901 8.924 -3.979 1.00 0.00 H new ATOM 0 HE ARG A 14 -6.085 10.835 -5.238 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -8.958 8.830 -5.671 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -9.619 9.851 -6.952 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -6.941 12.143 -6.882 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -8.482 11.719 -7.635 1.00 0.00 H new ATOM 177 N CYS A 15 -4.578 7.210 -1.183 1.00 0.00 N ATOM 178 CA CYS A 15 -5.019 5.931 -0.640 1.00 0.00 C ATOM 179 C CYS A 15 -6.346 5.505 -1.261 1.00 0.00 C ATOM 180 O CYS A 15 -7.114 6.338 -1.742 1.00 0.00 O ATOM 181 CB CYS A 15 -5.161 6.021 0.881 1.00 0.00 C ATOM 182 SG CYS A 15 -5.740 4.482 1.665 1.00 0.00 S ATOM 0 H CYS A 15 -4.878 8.022 -0.644 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.266 5.182 -0.885 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.197 6.294 1.310 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.857 6.824 1.124 1.00 0.00 H new ATOM 187 N SER A 16 -6.609 4.202 -1.247 1.00 0.00 N ATOM 188 CA SER A 16 -7.841 3.664 -1.812 1.00 0.00 C ATOM 189 C SER A 16 -8.782 3.190 -0.709 1.00 0.00 C ATOM 190 O SER A 16 -10.002 3.189 -0.876 1.00 0.00 O ATOM 191 CB SER A 16 -7.528 2.508 -2.764 1.00 0.00 C ATOM 192 OG SER A 16 -6.688 2.933 -3.823 1.00 0.00 O ATOM 0 H SER A 16 -5.985 3.499 -0.850 1.00 0.00 H new ATOM 0 HA SER A 16 -8.335 4.460 -2.369 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.045 1.700 -2.214 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.456 2.106 -3.171 1.00 0.00 H new ATOM 0 HG SER A 16 -6.501 2.176 -4.416 1.00 0.00 H new ATOM 198 N ASP A 17 -8.206 2.786 0.418 1.00 0.00 N ATOM 199 CA ASP A 17 -8.992 2.310 1.550 1.00 0.00 C ATOM 200 C ASP A 17 -9.923 3.404 2.065 1.00 0.00 C ATOM 201 O ASP A 17 -11.125 3.188 2.221 1.00 0.00 O ATOM 202 CB ASP A 17 -8.071 1.837 2.676 1.00 0.00 C ATOM 203 CG ASP A 17 -7.333 0.561 2.321 1.00 0.00 C ATOM 204 OD1 ASP A 17 -8.003 -0.445 2.006 1.00 0.00 O ATOM 205 OD2 ASP A 17 -6.085 0.568 2.358 1.00 0.00 O ATOM 0 H ASP A 17 -7.198 2.779 0.572 1.00 0.00 H new ATOM 0 HA ASP A 17 -9.599 1.471 1.210 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -7.348 2.620 2.904 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -8.659 1.674 3.579 1.00 0.00 H new ATOM 210 N CYS A 18 -9.359 4.578 2.328 1.00 0.00 N ATOM 211 CA CYS A 18 -10.137 5.706 2.826 1.00 0.00 C ATOM 212 C CYS A 18 -10.299 6.773 1.748 1.00 0.00 C ATOM 213 O CYS A 18 -11.394 7.294 1.535 1.00 0.00 O ATOM 214 CB CYS A 18 -9.464 6.310 4.060 1.00 0.00 C ATOM 215 SG CYS A 18 -7.720 6.769 3.807 1.00 0.00 S ATOM 0 H CYS A 18 -8.365 4.773 2.204 1.00 0.00 H new ATOM 0 HA CYS A 18 -11.126 5.340 3.102 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -10.021 7.195 4.367 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -9.525 5.595 4.880 1.00 0.00 H new ATOM 220 N GLY A 19 -9.201 7.094 1.070 1.00 0.00 N ATOM 221 CA GLY A 19 -9.243 8.097 0.022 1.00 0.00 C ATOM 222 C GLY A 19 -8.505 9.365 0.403 1.00 0.00 C ATOM 223 O GLY A 19 -8.979 10.471 0.141 1.00 0.00 O ATOM 0 H GLY A 19 -8.283 6.677 1.228 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -8.806 7.686 -0.888 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -10.282 8.339 -0.204 1.00 0.00 H new ATOM 227 N LYS A 20 -7.343 9.206 1.026 1.00 0.00 N ATOM 228 CA LYS A 20 -6.537 10.347 1.446 1.00 0.00 C ATOM 229 C LYS A 20 -5.447 10.649 0.423 1.00 0.00 C ATOM 230 O LYS A 20 -5.369 10.006 -0.625 1.00 0.00 O ATOM 231 CB LYS A 20 -5.906 10.076 2.814 1.00 0.00 C ATOM 232 CG LYS A 20 -6.761 10.542 3.980 1.00 0.00 C ATOM 233 CD LYS A 20 -6.103 10.228 5.313 1.00 0.00 C ATOM 234 CE LYS A 20 -5.213 11.371 5.778 1.00 0.00 C ATOM 235 NZ LYS A 20 -6.007 12.507 6.322 1.00 0.00 N ATOM 0 H LYS A 20 -6.937 8.298 1.252 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.192 11.215 1.520 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -5.721 9.006 2.914 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -4.937 10.573 2.863 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.932 11.616 3.901 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.737 10.060 3.932 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -6.871 10.035 6.062 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.510 9.318 5.222 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.527 11.008 6.543 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.605 11.720 4.944 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.369 13.188 6.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.516 12.977 5.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.691 12.150 7.019 1.00 0.00 H new ATOM 249 N PHE A 21 -4.605 11.629 0.733 1.00 0.00 N ATOM 250 CA PHE A 21 -3.519 12.016 -0.160 1.00 0.00 C ATOM 251 C PHE A 21 -2.230 12.251 0.622 1.00 0.00 C ATOM 252 O PHE A 21 -2.261 12.621 1.796 1.00 0.00 O ATOM 253 CB PHE A 21 -3.894 13.279 -0.937 1.00 0.00 C ATOM 254 CG PHE A 21 -2.927 13.616 -2.036 1.00 0.00 C ATOM 255 CD1 PHE A 21 -3.017 12.996 -3.272 1.00 0.00 C ATOM 256 CD2 PHE A 21 -1.926 14.553 -1.832 1.00 0.00 C ATOM 257 CE1 PHE A 21 -2.129 13.304 -4.285 1.00 0.00 C ATOM 258 CE2 PHE A 21 -1.035 14.865 -2.841 1.00 0.00 C ATOM 259 CZ PHE A 21 -1.136 14.240 -4.069 1.00 0.00 C ATOM 0 H PHE A 21 -4.654 12.170 1.596 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.353 11.201 -0.864 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -4.888 13.151 -1.365 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.951 14.119 -0.244 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.791 12.263 -3.446 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -1.842 15.044 -0.874 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -2.211 12.814 -5.244 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -0.260 15.597 -2.670 1.00 0.00 H new ATOM 0 HZ PHE A 21 -0.440 14.483 -4.858 1.00 0.00 H new ATOM 269 N PHE A 22 -1.097 12.032 -0.037 1.00 0.00 N ATOM 270 CA PHE A 22 0.204 12.218 0.596 1.00 0.00 C ATOM 271 C PHE A 22 1.246 12.667 -0.424 1.00 0.00 C ATOM 272 O PHE A 22 0.981 12.698 -1.627 1.00 0.00 O ATOM 273 CB PHE A 22 0.658 10.921 1.269 1.00 0.00 C ATOM 274 CG PHE A 22 -0.334 10.381 2.260 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.572 9.921 1.841 1.00 0.00 C ATOM 276 CD2 PHE A 22 -0.027 10.333 3.610 1.00 0.00 C ATOM 277 CE1 PHE A 22 -2.486 9.424 2.750 1.00 0.00 C ATOM 278 CE2 PHE A 22 -0.937 9.837 4.525 1.00 0.00 C ATOM 279 CZ PHE A 22 -2.168 9.381 4.094 1.00 0.00 C ATOM 0 H PHE A 22 -1.053 11.726 -1.009 1.00 0.00 H new ATOM 0 HA PHE A 22 0.104 12.996 1.353 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.841 10.168 0.502 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.607 11.097 1.776 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.825 9.951 0.792 1.00 0.00 H new ATOM 0 HD2 PHE A 22 0.934 10.687 3.952 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -3.448 9.069 2.410 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.686 9.806 5.575 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.880 8.992 4.806 1.00 0.00 H new ATOM 289 N LEU A 23 2.432 13.013 0.064 1.00 0.00 N ATOM 290 CA LEU A 23 3.515 13.461 -0.805 1.00 0.00 C ATOM 291 C LEU A 23 4.752 12.585 -0.628 1.00 0.00 C ATOM 292 O LEU A 23 5.433 12.255 -1.598 1.00 0.00 O ATOM 293 CB LEU A 23 3.863 14.920 -0.508 1.00 0.00 C ATOM 294 CG LEU A 23 2.837 15.960 -0.960 1.00 0.00 C ATOM 295 CD1 LEU A 23 2.723 15.973 -2.476 1.00 0.00 C ATOM 296 CD2 LEU A 23 1.483 15.685 -0.323 1.00 0.00 C ATOM 0 H LEU A 23 2.668 12.992 1.056 1.00 0.00 H new ATOM 0 HA LEU A 23 3.178 13.378 -1.838 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.009 15.026 0.567 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.817 15.149 -0.983 1.00 0.00 H new ATOM 0 HG LEU A 23 3.176 16.943 -0.634 1.00 0.00 H new ATOM 0 HD11 LEU A 23 1.988 16.719 -2.779 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.691 16.219 -2.912 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.407 14.990 -2.826 1.00 0.00 H new ATOM 0 HD21 LEU A 23 0.765 16.435 -0.656 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.136 14.695 -0.618 1.00 0.00 H new ATOM 0 HD23 LEU A 23 1.576 15.728 0.762 1.00 0.00 H new ATOM 308 N GLN A 24 5.033 12.212 0.616 1.00 0.00 N ATOM 309 CA GLN A 24 6.187 11.373 0.919 1.00 0.00 C ATOM 310 C GLN A 24 5.790 9.902 0.978 1.00 0.00 C ATOM 311 O GLN A 24 5.053 9.483 1.870 1.00 0.00 O ATOM 312 CB GLN A 24 6.818 11.797 2.246 1.00 0.00 C ATOM 313 CG GLN A 24 7.116 13.285 2.331 1.00 0.00 C ATOM 314 CD GLN A 24 8.258 13.599 3.277 1.00 0.00 C ATOM 315 OE1 GLN A 24 8.855 12.699 3.867 1.00 0.00 O ATOM 316 NE2 GLN A 24 8.567 14.882 3.426 1.00 0.00 N ATOM 0 H GLN A 24 4.478 12.477 1.430 1.00 0.00 H new ATOM 0 HA GLN A 24 6.917 11.501 0.120 1.00 0.00 H new ATOM 0 HB2 GLN A 24 6.149 11.522 3.061 1.00 0.00 H new ATOM 0 HB3 GLN A 24 7.744 11.241 2.392 1.00 0.00 H new ATOM 0 HG2 GLN A 24 7.359 13.660 1.337 1.00 0.00 H new ATOM 0 HG3 GLN A 24 6.221 13.813 2.661 1.00 0.00 H new ATOM 0 HE21 GLN A 24 8.045 15.595 2.917 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.327 15.155 4.050 1.00 0.00 H new ATOM 325 N ALA A 25 6.283 9.122 0.021 1.00 0.00 N ATOM 326 CA ALA A 25 5.981 7.697 -0.035 1.00 0.00 C ATOM 327 C ALA A 25 5.873 7.104 1.366 1.00 0.00 C ATOM 328 O ALA A 25 4.855 6.512 1.723 1.00 0.00 O ATOM 329 CB ALA A 25 7.043 6.964 -0.840 1.00 0.00 C ATOM 0 H ALA A 25 6.893 9.453 -0.726 1.00 0.00 H new ATOM 0 HA ALA A 25 5.017 7.574 -0.529 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.805 5.901 -0.874 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.070 7.362 -1.854 1.00 0.00 H new ATOM 0 HB3 ALA A 25 8.016 7.103 -0.370 1.00 0.00 H new ATOM 335 N SER A 26 6.930 7.265 2.155 1.00 0.00 N ATOM 336 CA SER A 26 6.956 6.741 3.516 1.00 0.00 C ATOM 337 C SER A 26 5.660 7.074 4.250 1.00 0.00 C ATOM 338 O SER A 26 4.967 6.184 4.741 1.00 0.00 O ATOM 339 CB SER A 26 8.151 7.311 4.282 1.00 0.00 C ATOM 340 OG SER A 26 8.158 8.728 4.236 1.00 0.00 O ATOM 0 H SER A 26 7.780 7.754 1.875 1.00 0.00 H new ATOM 0 HA SER A 26 7.054 5.657 3.460 1.00 0.00 H new ATOM 0 HB2 SER A 26 8.114 6.978 5.319 1.00 0.00 H new ATOM 0 HB3 SER A 26 9.077 6.926 3.856 1.00 0.00 H new ATOM 0 HG SER A 26 8.930 9.068 4.734 1.00 0.00 H new ATOM 346 N ASN A 27 5.342 8.362 4.321 1.00 0.00 N ATOM 347 CA ASN A 27 4.130 8.814 4.996 1.00 0.00 C ATOM 348 C ASN A 27 2.899 8.111 4.431 1.00 0.00 C ATOM 349 O ASN A 27 1.918 7.888 5.141 1.00 0.00 O ATOM 350 CB ASN A 27 3.977 10.329 4.853 1.00 0.00 C ATOM 351 CG ASN A 27 5.169 11.086 5.407 1.00 0.00 C ATOM 352 OD1 ASN A 27 6.315 10.670 5.236 1.00 0.00 O ATOM 353 ND2 ASN A 27 4.903 12.202 6.074 1.00 0.00 N ATOM 0 H ASN A 27 5.906 9.111 3.920 1.00 0.00 H new ATOM 0 HA ASN A 27 4.217 8.563 6.053 1.00 0.00 H new ATOM 0 HB2 ASN A 27 3.848 10.581 3.800 1.00 0.00 H new ATOM 0 HB3 ASN A 27 3.073 10.651 5.371 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.664 12.753 6.470 1.00 0.00 H new ATOM 0 HD22 ASN A 27 3.937 12.508 6.191 1.00 0.00 H new ATOM 360 N PHE A 28 2.958 7.765 3.149 1.00 0.00 N ATOM 361 CA PHE A 28 1.848 7.089 2.488 1.00 0.00 C ATOM 362 C PHE A 28 1.809 5.611 2.867 1.00 0.00 C ATOM 363 O PHE A 28 0.739 5.005 2.933 1.00 0.00 O ATOM 364 CB PHE A 28 1.965 7.234 0.970 1.00 0.00 C ATOM 365 CG PHE A 28 1.049 6.321 0.207 1.00 0.00 C ATOM 366 CD1 PHE A 28 -0.243 6.716 -0.103 1.00 0.00 C ATOM 367 CD2 PHE A 28 1.479 5.068 -0.200 1.00 0.00 C ATOM 368 CE1 PHE A 28 -1.088 5.877 -0.804 1.00 0.00 C ATOM 369 CE2 PHE A 28 0.638 4.225 -0.901 1.00 0.00 C ATOM 370 CZ PHE A 28 -0.647 4.630 -1.205 1.00 0.00 C ATOM 0 H PHE A 28 3.763 7.942 2.548 1.00 0.00 H new ATOM 0 HA PHE A 28 0.921 7.557 2.820 1.00 0.00 H new ATOM 0 HB2 PHE A 28 1.748 8.266 0.694 1.00 0.00 H new ATOM 0 HB3 PHE A 28 2.994 7.034 0.672 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -0.593 7.690 0.207 1.00 0.00 H new ATOM 0 HD2 PHE A 28 2.483 4.747 0.033 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -2.093 6.196 -1.039 1.00 0.00 H new ATOM 0 HE2 PHE A 28 0.985 3.250 -1.211 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.306 3.974 -1.755 1.00 0.00 H new ATOM 380 N ILE A 29 2.982 5.038 3.114 1.00 0.00 N ATOM 381 CA ILE A 29 3.082 3.633 3.486 1.00 0.00 C ATOM 382 C ILE A 29 2.601 3.407 4.916 1.00 0.00 C ATOM 383 O ILE A 29 1.778 2.528 5.171 1.00 0.00 O ATOM 384 CB ILE A 29 4.528 3.118 3.356 1.00 0.00 C ATOM 385 CG1 ILE A 29 5.027 3.291 1.920 1.00 0.00 C ATOM 386 CG2 ILE A 29 4.610 1.659 3.779 1.00 0.00 C ATOM 387 CD1 ILE A 29 6.472 2.886 1.730 1.00 0.00 C ATOM 0 H ILE A 29 3.876 5.526 3.063 1.00 0.00 H new ATOM 0 HA ILE A 29 2.444 3.078 2.798 1.00 0.00 H new ATOM 0 HB ILE A 29 5.168 3.704 4.016 1.00 0.00 H new ATOM 0 HG12 ILE A 29 4.401 2.699 1.253 1.00 0.00 H new ATOM 0 HG13 ILE A 29 4.909 4.334 1.626 1.00 0.00 H new ATOM 0 HG21 ILE A 29 5.638 1.309 3.682 1.00 0.00 H new ATOM 0 HG22 ILE A 29 4.291 1.563 4.817 1.00 0.00 H new ATOM 0 HG23 ILE A 29 3.961 1.058 3.142 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.758 3.035 0.689 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.108 3.496 2.372 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.593 1.835 1.993 1.00 0.00 H new ATOM 399 N GLN A 30 3.118 4.208 5.842 1.00 0.00 N ATOM 400 CA GLN A 30 2.739 4.096 7.245 1.00 0.00 C ATOM 401 C GLN A 30 1.264 4.432 7.440 1.00 0.00 C ATOM 402 O GLN A 30 0.730 4.311 8.543 1.00 0.00 O ATOM 403 CB GLN A 30 3.603 5.021 8.104 1.00 0.00 C ATOM 404 CG GLN A 30 5.075 5.005 7.725 1.00 0.00 C ATOM 405 CD GLN A 30 5.974 5.464 8.856 1.00 0.00 C ATOM 406 OE1 GLN A 30 5.659 6.419 9.566 1.00 0.00 O ATOM 407 NE2 GLN A 30 7.101 4.783 9.029 1.00 0.00 N ATOM 0 H GLN A 30 3.800 4.941 5.646 1.00 0.00 H new ATOM 0 HA GLN A 30 2.902 3.064 7.557 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.226 6.040 8.018 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.503 4.731 9.150 1.00 0.00 H new ATOM 0 HG2 GLN A 30 5.359 3.995 7.427 1.00 0.00 H new ATOM 0 HG3 GLN A 30 5.230 5.648 6.859 1.00 0.00 H new ATOM 0 HE21 GLN A 30 7.322 3.998 8.416 1.00 0.00 H new ATOM 0 HE22 GLN A 30 7.746 5.045 9.774 1.00 0.00 H new ATOM 416 N HIS A 31 0.611 4.854 6.362 1.00 0.00 N ATOM 417 CA HIS A 31 -0.803 5.207 6.414 1.00 0.00 C ATOM 418 C HIS A 31 -1.672 4.040 5.956 1.00 0.00 C ATOM 419 O HIS A 31 -2.776 3.840 6.462 1.00 0.00 O ATOM 420 CB HIS A 31 -1.076 6.434 5.543 1.00 0.00 C ATOM 421 CG HIS A 31 -2.500 6.542 5.091 1.00 0.00 C ATOM 422 ND1 HIS A 31 -3.502 7.065 5.880 1.00 0.00 N ATOM 423 CD2 HIS A 31 -3.087 6.193 3.922 1.00 0.00 C ATOM 424 CE1 HIS A 31 -4.644 7.031 5.217 1.00 0.00 C ATOM 425 NE2 HIS A 31 -4.419 6.507 4.026 1.00 0.00 N ATOM 0 H HIS A 31 1.038 4.960 5.442 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.056 5.441 7.448 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.811 7.332 6.101 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.427 6.400 4.668 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -3.381 7.422 6.828 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.598 5.750 3.067 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -5.599 7.374 5.586 1.00 0.00 H new ATOM 433 N ARG A 32 -1.166 3.273 4.996 1.00 0.00 N ATOM 434 CA ARG A 32 -1.897 2.127 4.469 1.00 0.00 C ATOM 435 C ARG A 32 -1.939 0.993 5.490 1.00 0.00 C ATOM 436 O ARG A 32 -2.661 0.011 5.312 1.00 0.00 O ATOM 437 CB ARG A 32 -1.252 1.636 3.172 1.00 0.00 C ATOM 438 CG ARG A 32 -1.090 2.724 2.123 1.00 0.00 C ATOM 439 CD ARG A 32 -2.295 2.788 1.197 1.00 0.00 C ATOM 440 NE ARG A 32 -2.507 1.530 0.486 1.00 0.00 N ATOM 441 CZ ARG A 32 -3.263 1.419 -0.601 1.00 0.00 C ATOM 442 NH1 ARG A 32 -3.875 2.484 -1.099 1.00 0.00 N ATOM 443 NH2 ARG A 32 -3.407 0.239 -1.192 1.00 0.00 N ATOM 0 H ARG A 32 -0.253 3.424 4.567 1.00 0.00 H new ATOM 0 HA ARG A 32 -2.919 2.444 4.261 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -0.273 1.214 3.400 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -1.858 0.830 2.757 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.956 3.688 2.614 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.190 2.536 1.538 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -3.185 3.031 1.777 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -2.155 3.593 0.475 1.00 0.00 H new ATOM 0 HE ARG A 32 -2.050 0.691 0.843 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -3.766 3.392 -0.648 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -4.455 2.395 -1.934 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.937 -0.583 -0.812 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -3.987 0.154 -2.026 1.00 0.00 H new ATOM 457 N ARG A 33 -1.161 1.135 6.557 1.00 0.00 N ATOM 458 CA ARG A 33 -1.108 0.123 7.605 1.00 0.00 C ATOM 459 C ARG A 33 -2.344 0.198 8.497 1.00 0.00 C ATOM 460 O ARG A 33 -2.903 -0.827 8.888 1.00 0.00 O ATOM 461 CB ARG A 33 0.155 0.298 8.450 1.00 0.00 C ATOM 462 CG ARG A 33 1.185 1.222 7.821 1.00 0.00 C ATOM 463 CD ARG A 33 2.600 0.828 8.214 1.00 0.00 C ATOM 464 NE ARG A 33 3.030 1.486 9.444 1.00 0.00 N ATOM 465 CZ ARG A 33 4.221 1.297 10.002 1.00 0.00 C ATOM 466 NH1 ARG A 33 5.096 0.473 9.441 1.00 0.00 N ATOM 467 NH2 ARG A 33 4.540 1.933 11.122 1.00 0.00 N ATOM 0 H ARG A 33 -0.558 1.942 6.719 1.00 0.00 H new ATOM 0 HA ARG A 33 -1.084 -0.857 7.128 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.124 0.691 9.428 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.609 -0.679 8.616 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.086 1.194 6.736 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.992 2.249 8.132 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.652 -0.253 8.344 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.285 1.086 7.407 1.00 0.00 H new ATOM 0 HE ARG A 33 2.380 2.126 9.900 1.00 0.00 H new ATOM 0 HH11 ARG A 33 4.855 -0.017 8.579 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.010 0.329 9.871 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.870 2.568 11.556 1.00 0.00 H new ATOM 0 HH22 ARG A 33 5.455 1.787 11.549 1.00 0.00 H new ATOM 481 N ILE A 34 -2.765 1.418 8.814 1.00 0.00 N ATOM 482 CA ILE A 34 -3.934 1.626 9.659 1.00 0.00 C ATOM 483 C ILE A 34 -5.083 0.714 9.242 1.00 0.00 C ATOM 484 O ILE A 34 -5.778 0.147 10.086 1.00 0.00 O ATOM 485 CB ILE A 34 -4.412 3.089 9.609 1.00 0.00 C ATOM 486 CG1 ILE A 34 -5.311 3.314 8.392 1.00 0.00 C ATOM 487 CG2 ILE A 34 -3.220 4.034 9.575 1.00 0.00 C ATOM 488 CD1 ILE A 34 -5.886 4.711 8.314 1.00 0.00 C ATOM 0 H ILE A 34 -2.314 2.277 8.498 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.633 1.385 10.678 1.00 0.00 H new ATOM 0 HB ILE A 34 -4.992 3.297 10.508 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.739 3.115 7.486 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -6.129 2.594 8.417 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.574 5.064 9.540 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -2.615 3.888 10.470 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -2.617 3.827 8.691 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.513 4.797 7.426 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.486 4.908 9.202 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -5.074 5.436 8.257 1.00 0.00 H new ATOM 500 N HIS A 35 -5.276 0.574 7.934 1.00 0.00 N ATOM 501 CA HIS A 35 -6.340 -0.272 7.404 1.00 0.00 C ATOM 502 C HIS A 35 -6.014 -1.748 7.613 1.00 0.00 C ATOM 503 O HIS A 35 -6.911 -2.589 7.679 1.00 0.00 O ATOM 504 CB HIS A 35 -6.551 0.011 5.917 1.00 0.00 C ATOM 505 CG HIS A 35 -6.592 1.470 5.584 1.00 0.00 C ATOM 506 ND1 HIS A 35 -7.591 2.314 6.022 1.00 0.00 N ATOM 507 CD2 HIS A 35 -5.749 2.236 4.852 1.00 0.00 C ATOM 508 CE1 HIS A 35 -7.361 3.535 5.573 1.00 0.00 C ATOM 509 NE2 HIS A 35 -6.249 3.515 4.860 1.00 0.00 N ATOM 0 H HIS A 35 -4.710 1.035 7.222 1.00 0.00 H new ATOM 0 HA HIS A 35 -7.259 -0.041 7.944 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.749 -0.460 5.349 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.484 -0.453 5.596 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -8.384 2.039 6.602 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.850 1.903 4.354 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.977 4.402 5.758 1.00 0.00 H new ATOM 517 N THR A 36 -4.725 -2.056 7.716 1.00 0.00 N ATOM 518 CA THR A 36 -4.281 -3.430 7.915 1.00 0.00 C ATOM 519 C THR A 36 -4.543 -3.890 9.344 1.00 0.00 C ATOM 520 O THR A 36 -5.123 -4.952 9.569 1.00 0.00 O ATOM 521 CB THR A 36 -2.781 -3.586 7.603 1.00 0.00 C ATOM 522 OG1 THR A 36 -1.999 -3.066 8.684 1.00 0.00 O ATOM 523 CG2 THR A 36 -2.418 -2.864 6.315 1.00 0.00 C ATOM 0 H THR A 36 -3.970 -1.372 7.665 1.00 0.00 H new ATOM 0 HA THR A 36 -4.854 -4.051 7.226 1.00 0.00 H new ATOM 0 HB THR A 36 -2.567 -4.648 7.478 1.00 0.00 H new ATOM 0 HG1 THR A 36 -2.192 -2.112 8.798 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.354 -2.988 6.116 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.993 -3.282 5.489 1.00 0.00 H new ATOM 0 HG23 THR A 36 -2.647 -1.803 6.416 1.00 0.00 H new ATOM 531 N GLY A 37 -4.111 -3.084 10.310 1.00 0.00 N ATOM 532 CA GLY A 37 -4.308 -3.427 11.706 1.00 0.00 C ATOM 533 C GLY A 37 -5.753 -3.758 12.023 1.00 0.00 C ATOM 534 O GLY A 37 -6.080 -4.903 12.333 1.00 0.00 O ATOM 0 H GLY A 37 -3.628 -2.200 10.150 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -3.679 -4.280 11.960 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.984 -2.595 12.331 1.00 0.00 H new ATOM 538 N GLU A 38 -6.619 -2.752 11.947 1.00 0.00 N ATOM 539 CA GLU A 38 -8.036 -2.943 12.231 1.00 0.00 C ATOM 540 C GLU A 38 -8.883 -2.656 10.995 1.00 0.00 C ATOM 541 O GLU A 38 -8.726 -1.620 10.348 1.00 0.00 O ATOM 542 CB GLU A 38 -8.475 -2.038 13.384 1.00 0.00 C ATOM 543 CG GLU A 38 -9.633 -2.599 14.193 1.00 0.00 C ATOM 544 CD GLU A 38 -9.913 -1.793 15.446 1.00 0.00 C ATOM 545 OE1 GLU A 38 -10.045 -0.556 15.339 1.00 0.00 O ATOM 546 OE2 GLU A 38 -10.001 -2.399 16.534 1.00 0.00 O ATOM 0 H GLU A 38 -6.364 -1.798 11.691 1.00 0.00 H new ATOM 0 HA GLU A 38 -8.185 -3.984 12.518 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -7.626 -1.872 14.048 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -8.761 -1.066 12.983 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -10.528 -2.621 13.572 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -9.412 -3.630 14.470 1.00 0.00 H new ATOM 553 N LYS A 39 -9.781 -3.580 10.672 1.00 0.00 N ATOM 554 CA LYS A 39 -10.654 -3.428 9.513 1.00 0.00 C ATOM 555 C LYS A 39 -12.118 -3.380 9.938 1.00 0.00 C ATOM 556 O LYS A 39 -12.500 -3.885 10.994 1.00 0.00 O ATOM 557 CB LYS A 39 -10.435 -4.580 8.530 1.00 0.00 C ATOM 558 CG LYS A 39 -9.250 -4.371 7.602 1.00 0.00 C ATOM 559 CD LYS A 39 -9.013 -5.584 6.719 1.00 0.00 C ATOM 560 CE LYS A 39 -7.689 -5.483 5.977 1.00 0.00 C ATOM 561 NZ LYS A 39 -7.773 -4.551 4.819 1.00 0.00 N ATOM 0 H LYS A 39 -9.924 -4.443 11.197 1.00 0.00 H new ATOM 0 HA LYS A 39 -10.405 -2.487 9.022 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -10.288 -5.503 9.091 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -11.336 -4.712 7.931 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -9.425 -3.494 6.978 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -8.356 -4.169 8.192 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -9.021 -6.487 7.329 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -9.828 -5.677 6.001 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -6.913 -5.142 6.663 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -7.392 -6.472 5.627 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -6.851 -4.509 4.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -8.495 -4.890 4.152 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -8.031 -3.601 5.156 1.00 0.00 H new ATOM 575 N PRO A 40 -12.958 -2.758 9.098 1.00 0.00 N ATOM 576 CA PRO A 40 -14.394 -2.631 9.365 1.00 0.00 C ATOM 577 C PRO A 40 -15.123 -3.966 9.263 1.00 0.00 C ATOM 578 O PRO A 40 -14.652 -4.893 8.604 1.00 0.00 O ATOM 579 CB PRO A 40 -14.875 -1.674 8.271 1.00 0.00 C ATOM 580 CG PRO A 40 -13.892 -1.840 7.164 1.00 0.00 C ATOM 581 CD PRO A 40 -12.572 -2.132 7.822 1.00 0.00 C ATOM 0 HA PRO A 40 -14.590 -2.277 10.377 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -15.885 -1.922 7.944 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -14.899 -0.644 8.628 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -14.185 -2.653 6.500 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -13.833 -0.937 6.556 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -11.960 -2.800 7.216 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -11.992 -1.223 7.980 1.00 0.00 H new ATOM 589 N SER A 41 -16.276 -4.057 9.918 1.00 0.00 N ATOM 590 CA SER A 41 -17.069 -5.281 9.904 1.00 0.00 C ATOM 591 C SER A 41 -17.730 -5.484 8.544 1.00 0.00 C ATOM 592 O SER A 41 -18.565 -4.684 8.122 1.00 0.00 O ATOM 593 CB SER A 41 -18.135 -5.236 11.000 1.00 0.00 C ATOM 594 OG SER A 41 -18.437 -6.538 11.472 1.00 0.00 O ATOM 0 H SER A 41 -16.682 -3.298 10.465 1.00 0.00 H new ATOM 0 HA SER A 41 -16.400 -6.120 10.093 1.00 0.00 H new ATOM 0 HB2 SER A 41 -17.785 -4.618 11.827 1.00 0.00 H new ATOM 0 HB3 SER A 41 -19.040 -4.767 10.613 1.00 0.00 H new ATOM 0 HG SER A 41 -19.120 -6.482 12.173 1.00 0.00 H new ATOM 600 N GLY A 42 -17.350 -6.560 7.862 1.00 0.00 N ATOM 601 CA GLY A 42 -17.915 -6.850 6.557 1.00 0.00 C ATOM 602 C GLY A 42 -18.229 -5.593 5.770 1.00 0.00 C ATOM 603 O GLY A 42 -19.389 -5.245 5.551 1.00 0.00 O ATOM 0 H GLY A 42 -16.661 -7.236 8.190 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -17.216 -7.465 5.990 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -18.826 -7.435 6.681 1.00 0.00 H new ATOM 607 N PRO A 43 -17.176 -4.888 5.330 1.00 0.00 N ATOM 608 CA PRO A 43 -17.319 -3.651 4.556 1.00 0.00 C ATOM 609 C PRO A 43 -17.860 -3.905 3.153 1.00 0.00 C ATOM 610 O PRO A 43 -17.846 -5.036 2.667 1.00 0.00 O ATOM 611 CB PRO A 43 -15.890 -3.108 4.488 1.00 0.00 C ATOM 612 CG PRO A 43 -15.021 -4.308 4.642 1.00 0.00 C ATOM 613 CD PRO A 43 -15.765 -5.244 5.554 1.00 0.00 C ATOM 0 HA PRO A 43 -18.029 -2.963 5.014 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -15.703 -2.603 3.540 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -15.705 -2.381 5.279 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -14.827 -4.776 3.677 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -14.054 -4.038 5.065 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -15.569 -6.287 5.306 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -15.476 -5.105 6.596 1.00 0.00 H new ATOM 621 N SER A 44 -18.336 -2.845 2.507 1.00 0.00 N ATOM 622 CA SER A 44 -18.885 -2.954 1.160 1.00 0.00 C ATOM 623 C SER A 44 -17.808 -2.689 0.112 1.00 0.00 C ATOM 624 O SER A 44 -17.663 -3.444 -0.849 1.00 0.00 O ATOM 625 CB SER A 44 -20.043 -1.971 0.978 1.00 0.00 C ATOM 626 OG SER A 44 -19.598 -0.631 1.099 1.00 0.00 O ATOM 0 H SER A 44 -18.353 -1.902 2.894 1.00 0.00 H new ATOM 0 HA SER A 44 -19.256 -3.970 1.026 1.00 0.00 H new ATOM 0 HB2 SER A 44 -20.499 -2.119 -0.001 1.00 0.00 H new ATOM 0 HB3 SER A 44 -20.814 -2.170 1.723 1.00 0.00 H new ATOM 0 HG SER A 44 -20.356 -0.022 0.977 1.00 0.00 H new ATOM 632 N SER A 45 -17.056 -1.611 0.305 1.00 0.00 N ATOM 633 CA SER A 45 -15.994 -1.243 -0.625 1.00 0.00 C ATOM 634 C SER A 45 -16.431 -1.476 -2.068 1.00 0.00 C ATOM 635 O SER A 45 -15.649 -1.935 -2.899 1.00 0.00 O ATOM 636 CB SER A 45 -14.726 -2.046 -0.328 1.00 0.00 C ATOM 637 OG SER A 45 -14.946 -3.433 -0.516 1.00 0.00 O ATOM 0 H SER A 45 -17.162 -0.977 1.097 1.00 0.00 H new ATOM 0 HA SER A 45 -15.782 -0.182 -0.495 1.00 0.00 H new ATOM 0 HB2 SER A 45 -13.919 -1.711 -0.979 1.00 0.00 H new ATOM 0 HB3 SER A 45 -14.406 -1.861 0.697 1.00 0.00 H new ATOM 0 HG SER A 45 -15.870 -3.581 -0.807 1.00 0.00 H new ATOM 643 N GLY A 46 -17.689 -1.154 -2.358 1.00 0.00 N ATOM 644 CA GLY A 46 -18.210 -1.335 -3.700 1.00 0.00 C ATOM 645 C GLY A 46 -17.922 -0.149 -4.599 1.00 0.00 C ATOM 646 O GLY A 46 -17.119 -0.277 -5.522 1.00 0.00 O ATOM 0 H GLY A 46 -18.356 -0.771 -1.687 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -17.774 -2.233 -4.138 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -19.287 -1.496 -3.650 1.00 0.00 H new TER 650 GLY A 46 HETATM 651 ZN ZN A 201 -6.115 5.273 3.893 1.00 0.00 ZN