USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 302 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 13 HIS : no HD1:sc= -3.86! C(o=-4!,f=-4!) USER MOD Set 1.2: A 25 ASN : amide:sc= -0.136 X(o=-4,f=-4) USER MOD Single : A 1 GLY N :NH3+ -134:sc= 0.0372 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 24:sc= 0.601 USER MOD Single : A 5 SER OG : rot 54:sc= 0.631 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 42:sc= 0.615 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= -0.953 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -1.19 K(o=-1.2,f=-5.8!) USER MOD Single : A 32 GLN : amide:sc= -0.291 K(o=-0.29,f=-2!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= -0.14 X(o=-0.14,f=-0.15) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= -0.0551 USER MOD Single : A 45 SER OG : rot 180:sc= -0.0667 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 20.657 -0.010 20.113 1.00 0.00 N ATOM 2 CA GLY A 1 19.210 0.013 19.994 1.00 0.00 C ATOM 3 C GLY A 1 18.637 -1.343 19.632 1.00 0.00 C ATOM 4 O GLY A 1 19.223 -2.378 19.951 1.00 0.00 O ATOM 0 H1 GLY A 1 20.942 0.490 20.979 1.00 0.00 H new ATOM 0 H2 GLY A 1 20.986 -0.996 20.158 1.00 0.00 H new ATOM 0 H3 GLY A 1 21.081 0.459 19.287 1.00 0.00 H new ATOM 0 HA2 GLY A 1 18.776 0.348 20.936 1.00 0.00 H new ATOM 0 HA3 GLY A 1 18.922 0.740 19.235 1.00 0.00 H new ATOM 8 N SER A 2 17.487 -1.339 18.966 1.00 0.00 N ATOM 9 CA SER A 2 16.832 -2.578 18.564 1.00 0.00 C ATOM 10 C SER A 2 16.335 -2.488 17.125 1.00 0.00 C ATOM 11 O SER A 2 16.281 -1.406 16.541 1.00 0.00 O ATOM 12 CB SER A 2 15.662 -2.887 19.501 1.00 0.00 C ATOM 13 OG SER A 2 16.094 -2.961 20.849 1.00 0.00 O ATOM 0 H SER A 2 16.989 -0.491 18.693 1.00 0.00 H new ATOM 0 HA SER A 2 17.563 -3.384 18.627 1.00 0.00 H new ATOM 0 HB2 SER A 2 14.899 -2.115 19.402 1.00 0.00 H new ATOM 0 HB3 SER A 2 15.200 -3.831 19.212 1.00 0.00 H new ATOM 0 HG SER A 2 15.328 -3.158 21.428 1.00 0.00 H new ATOM 19 N SER A 3 15.972 -3.634 16.558 1.00 0.00 N ATOM 20 CA SER A 3 15.483 -3.687 15.185 1.00 0.00 C ATOM 21 C SER A 3 14.127 -4.383 15.118 1.00 0.00 C ATOM 22 O SER A 3 14.004 -5.562 15.449 1.00 0.00 O ATOM 23 CB SER A 3 16.488 -4.417 14.291 1.00 0.00 C ATOM 24 OG SER A 3 16.684 -5.751 14.727 1.00 0.00 O ATOM 0 H SER A 3 16.007 -4.538 17.028 1.00 0.00 H new ATOM 0 HA SER A 3 15.365 -2.664 14.828 1.00 0.00 H new ATOM 0 HB2 SER A 3 16.131 -4.417 13.261 1.00 0.00 H new ATOM 0 HB3 SER A 3 17.439 -3.885 14.299 1.00 0.00 H new ATOM 0 HG SER A 3 15.898 -6.049 15.231 1.00 0.00 H new ATOM 30 N GLY A 4 13.110 -3.644 14.686 1.00 0.00 N ATOM 31 CA GLY A 4 11.776 -4.205 14.583 1.00 0.00 C ATOM 32 C GLY A 4 11.609 -5.083 13.359 1.00 0.00 C ATOM 33 O GLY A 4 11.998 -4.701 12.255 1.00 0.00 O ATOM 0 H GLY A 4 13.186 -2.666 14.405 1.00 0.00 H new ATOM 0 HA2 GLY A 4 11.561 -4.789 15.478 1.00 0.00 H new ATOM 0 HA3 GLY A 4 11.047 -3.396 14.548 1.00 0.00 H new ATOM 37 N SER A 5 11.031 -6.264 13.554 1.00 0.00 N ATOM 38 CA SER A 5 10.819 -7.202 12.458 1.00 0.00 C ATOM 39 C SER A 5 9.415 -7.053 11.880 1.00 0.00 C ATOM 40 O SER A 5 8.511 -7.820 12.212 1.00 0.00 O ATOM 41 CB SER A 5 11.036 -8.638 12.938 1.00 0.00 C ATOM 42 OG SER A 5 10.167 -8.954 14.012 1.00 0.00 O ATOM 0 H SER A 5 10.701 -6.594 14.461 1.00 0.00 H new ATOM 0 HA SER A 5 11.542 -6.976 11.674 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.866 -9.330 12.113 1.00 0.00 H new ATOM 0 HB3 SER A 5 12.071 -8.767 13.254 1.00 0.00 H new ATOM 0 HG SER A 5 9.242 -8.762 13.751 1.00 0.00 H new ATOM 48 N SER A 6 9.241 -6.061 11.012 1.00 0.00 N ATOM 49 CA SER A 6 7.947 -5.808 10.390 1.00 0.00 C ATOM 50 C SER A 6 7.921 -6.333 8.958 1.00 0.00 C ATOM 51 O SER A 6 8.413 -5.681 8.037 1.00 0.00 O ATOM 52 CB SER A 6 7.635 -4.311 10.403 1.00 0.00 C ATOM 53 OG SER A 6 7.271 -3.877 11.702 1.00 0.00 O ATOM 0 H SER A 6 9.980 -5.420 10.724 1.00 0.00 H new ATOM 0 HA SER A 6 7.186 -6.335 10.965 1.00 0.00 H new ATOM 0 HB2 SER A 6 8.506 -3.752 10.060 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.825 -4.099 9.705 1.00 0.00 H new ATOM 0 HG SER A 6 7.078 -2.916 11.684 1.00 0.00 H new ATOM 59 N GLY A 7 7.342 -7.516 8.777 1.00 0.00 N ATOM 60 CA GLY A 7 7.262 -8.109 7.455 1.00 0.00 C ATOM 61 C GLY A 7 7.149 -9.620 7.503 1.00 0.00 C ATOM 62 O GLY A 7 8.113 -10.332 7.219 1.00 0.00 O ATOM 0 H GLY A 7 6.927 -8.074 9.523 1.00 0.00 H new ATOM 0 HA2 GLY A 7 6.400 -7.700 6.928 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.147 -7.832 6.882 1.00 0.00 H new ATOM 66 N THR A 8 5.968 -10.112 7.865 1.00 0.00 N ATOM 67 CA THR A 8 5.733 -11.548 7.952 1.00 0.00 C ATOM 68 C THR A 8 4.750 -12.010 6.883 1.00 0.00 C ATOM 69 O THR A 8 3.541 -11.824 7.015 1.00 0.00 O ATOM 70 CB THR A 8 5.191 -11.945 9.338 1.00 0.00 C ATOM 71 OG1 THR A 8 4.020 -11.179 9.644 1.00 0.00 O ATOM 72 CG2 THR A 8 6.243 -11.724 10.414 1.00 0.00 C ATOM 0 H THR A 8 5.160 -9.537 8.103 1.00 0.00 H new ATOM 0 HA THR A 8 6.694 -12.036 7.792 1.00 0.00 H new ATOM 0 HB THR A 8 4.936 -13.004 9.314 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.453 -11.116 8.847 1.00 0.00 H new ATOM 0 HG21 THR A 8 5.837 -12.011 11.384 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.121 -12.331 10.194 1.00 0.00 H new ATOM 0 HG23 THR A 8 6.525 -10.671 10.436 1.00 0.00 H new ATOM 80 N GLY A 9 5.276 -12.614 5.822 1.00 0.00 N ATOM 81 CA GLY A 9 4.430 -13.094 4.745 1.00 0.00 C ATOM 82 C GLY A 9 4.262 -12.071 3.640 1.00 0.00 C ATOM 83 O GLY A 9 5.138 -11.235 3.422 1.00 0.00 O ATOM 0 H GLY A 9 6.274 -12.780 5.689 1.00 0.00 H new ATOM 0 HA2 GLY A 9 4.859 -14.006 4.329 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.451 -13.356 5.146 1.00 0.00 H new ATOM 87 N GLU A 10 3.135 -12.139 2.939 1.00 0.00 N ATOM 88 CA GLU A 10 2.857 -11.212 1.848 1.00 0.00 C ATOM 89 C GLU A 10 1.376 -10.847 1.807 1.00 0.00 C ATOM 90 O GLU A 10 0.522 -11.620 2.242 1.00 0.00 O ATOM 91 CB GLU A 10 3.281 -11.822 0.511 1.00 0.00 C ATOM 92 CG GLU A 10 2.375 -12.948 0.041 1.00 0.00 C ATOM 93 CD GLU A 10 3.105 -13.966 -0.813 1.00 0.00 C ATOM 94 OE1 GLU A 10 3.316 -13.693 -2.013 1.00 0.00 O ATOM 95 OE2 GLU A 10 3.465 -15.037 -0.280 1.00 0.00 O ATOM 0 H GLU A 10 2.400 -12.826 3.107 1.00 0.00 H new ATOM 0 HA GLU A 10 3.432 -10.303 2.023 1.00 0.00 H new ATOM 0 HB2 GLU A 10 3.297 -11.039 -0.247 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.300 -12.200 0.600 1.00 0.00 H new ATOM 0 HG2 GLU A 10 1.944 -13.449 0.908 1.00 0.00 H new ATOM 0 HG3 GLU A 10 1.546 -12.528 -0.529 1.00 0.00 H new ATOM 102 N LYS A 11 1.078 -9.664 1.280 1.00 0.00 N ATOM 103 CA LYS A 11 -0.299 -9.196 1.180 1.00 0.00 C ATOM 104 C LYS A 11 -0.618 -8.745 -0.241 1.00 0.00 C ATOM 105 O LYS A 11 0.258 -8.321 -0.995 1.00 0.00 O ATOM 106 CB LYS A 11 -0.539 -8.043 2.158 1.00 0.00 C ATOM 107 CG LYS A 11 -0.069 -8.337 3.572 1.00 0.00 C ATOM 108 CD LYS A 11 -1.048 -9.234 4.310 1.00 0.00 C ATOM 109 CE LYS A 11 -0.599 -9.491 5.741 1.00 0.00 C ATOM 110 NZ LYS A 11 -1.282 -10.675 6.332 1.00 0.00 N ATOM 0 H LYS A 11 1.772 -9.012 0.915 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.958 -10.025 1.436 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -0.026 -7.154 1.791 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.604 -7.811 2.179 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.910 -8.815 3.539 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.051 -7.401 4.118 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.035 -8.771 4.315 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.143 -10.183 3.782 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.480 -9.646 5.761 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.805 -8.611 6.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -0.949 -10.817 7.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.310 -10.516 6.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.065 -11.520 5.766 1.00 0.00 H new ATOM 124 N PRO A 12 -1.902 -8.837 -0.618 1.00 0.00 N ATOM 125 CA PRO A 12 -2.367 -8.442 -1.951 1.00 0.00 C ATOM 126 C PRO A 12 -2.312 -6.932 -2.159 1.00 0.00 C ATOM 127 O PRO A 12 -2.752 -6.421 -3.190 1.00 0.00 O ATOM 128 CB PRO A 12 -3.816 -8.933 -1.982 1.00 0.00 C ATOM 129 CG PRO A 12 -4.233 -8.973 -0.552 1.00 0.00 C ATOM 130 CD PRO A 12 -3.000 -9.334 0.229 1.00 0.00 C ATOM 0 HA PRO A 12 -1.744 -8.861 -2.741 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -4.450 -8.261 -2.560 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.891 -9.917 -2.444 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.628 -8.008 -0.234 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.023 -9.708 -0.396 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.994 -8.863 1.212 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -2.927 -10.409 0.391 1.00 0.00 H new ATOM 138 N HIS A 13 -1.768 -6.223 -1.176 1.00 0.00 N ATOM 139 CA HIS A 13 -1.655 -4.770 -1.253 1.00 0.00 C ATOM 140 C HIS A 13 -0.414 -4.282 -0.510 1.00 0.00 C ATOM 141 O HIS A 13 -0.388 -4.251 0.719 1.00 0.00 O ATOM 142 CB HIS A 13 -2.904 -4.108 -0.672 1.00 0.00 C ATOM 143 CG HIS A 13 -4.162 -4.452 -1.409 1.00 0.00 C ATOM 144 ND1 HIS A 13 -4.443 -3.985 -2.676 1.00 0.00 N ATOM 145 CD2 HIS A 13 -5.215 -5.223 -1.052 1.00 0.00 C ATOM 146 CE1 HIS A 13 -5.616 -4.453 -3.065 1.00 0.00 C ATOM 147 NE2 HIS A 13 -6.105 -5.207 -2.098 1.00 0.00 N ATOM 0 H HIS A 13 -1.398 -6.630 -0.317 1.00 0.00 H new ATOM 0 HA HIS A 13 -1.562 -4.493 -2.303 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -3.011 -4.405 0.371 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -2.770 -3.026 -0.683 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -5.334 -5.753 -0.118 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -6.093 -4.253 -4.013 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -6.999 -5.698 -2.123 1.00 0.00 H new ATOM 155 N GLU A 14 0.611 -3.903 -1.267 1.00 0.00 N ATOM 156 CA GLU A 14 1.855 -3.418 -0.679 1.00 0.00 C ATOM 157 C GLU A 14 2.045 -1.930 -0.959 1.00 0.00 C ATOM 158 O GLU A 14 1.675 -1.435 -2.024 1.00 0.00 O ATOM 159 CB GLU A 14 3.045 -4.208 -1.226 1.00 0.00 C ATOM 160 CG GLU A 14 4.221 -4.280 -0.266 1.00 0.00 C ATOM 161 CD GLU A 14 5.246 -5.320 -0.676 1.00 0.00 C ATOM 162 OE1 GLU A 14 6.031 -5.043 -1.608 1.00 0.00 O ATOM 163 OE2 GLU A 14 5.263 -6.409 -0.067 1.00 0.00 O ATOM 0 H GLU A 14 0.605 -3.922 -2.287 1.00 0.00 H new ATOM 0 HA GLU A 14 1.798 -3.562 0.400 1.00 0.00 H new ATOM 0 HB2 GLU A 14 2.719 -5.220 -1.465 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.376 -3.751 -2.159 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.702 -3.303 -0.212 1.00 0.00 H new ATOM 0 HG3 GLU A 14 3.855 -4.511 0.734 1.00 0.00 H new ATOM 170 N CYS A 15 2.625 -1.222 0.004 1.00 0.00 N ATOM 171 CA CYS A 15 2.864 0.209 -0.137 1.00 0.00 C ATOM 172 C CYS A 15 4.213 0.472 -0.801 1.00 0.00 C ATOM 173 O CYS A 15 5.255 0.044 -0.305 1.00 0.00 O ATOM 174 CB CYS A 15 2.815 0.893 1.231 1.00 0.00 C ATOM 175 SG CYS A 15 2.542 2.692 1.154 1.00 0.00 S ATOM 0 H CYS A 15 2.938 -1.616 0.891 1.00 0.00 H new ATOM 0 HA CYS A 15 2.079 0.622 -0.771 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.019 0.441 1.823 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.751 0.701 1.755 1.00 0.00 H new ATOM 180 N ARG A 16 4.184 1.180 -1.926 1.00 0.00 N ATOM 181 CA ARG A 16 5.403 1.499 -2.658 1.00 0.00 C ATOM 182 C ARG A 16 6.105 2.708 -2.045 1.00 0.00 C ATOM 183 O ARG A 16 7.272 2.971 -2.334 1.00 0.00 O ATOM 184 CB ARG A 16 5.082 1.774 -4.129 1.00 0.00 C ATOM 185 CG ARG A 16 6.180 2.529 -4.861 1.00 0.00 C ATOM 186 CD ARG A 16 6.080 2.336 -6.366 1.00 0.00 C ATOM 187 NE ARG A 16 5.249 3.359 -6.995 1.00 0.00 N ATOM 188 CZ ARG A 16 4.639 3.194 -8.163 1.00 0.00 C ATOM 189 NH1 ARG A 16 4.766 2.053 -8.826 1.00 0.00 N ATOM 190 NH2 ARG A 16 3.900 4.173 -8.671 1.00 0.00 N ATOM 0 H ARG A 16 3.330 1.543 -2.349 1.00 0.00 H new ATOM 0 HA ARG A 16 6.072 0.641 -2.593 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.904 0.826 -4.637 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.157 2.347 -4.189 1.00 0.00 H new ATOM 0 HG2 ARG A 16 6.113 3.591 -4.624 1.00 0.00 H new ATOM 0 HG3 ARG A 16 7.154 2.185 -4.513 1.00 0.00 H new ATOM 0 HD2 ARG A 16 7.079 2.362 -6.802 1.00 0.00 H new ATOM 0 HD3 ARG A 16 5.665 1.351 -6.578 1.00 0.00 H new ATOM 0 HE ARG A 16 5.131 4.249 -6.511 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.333 1.299 -8.439 1.00 0.00 H new ATOM 0 HH12 ARG A 16 4.296 1.929 -9.723 1.00 0.00 H new ATOM 0 HH21 ARG A 16 3.801 5.053 -8.164 1.00 0.00 H new ATOM 0 HH22 ARG A 16 3.432 4.046 -9.568 1.00 0.00 H new ATOM 204 N GLU A 17 5.385 3.438 -1.199 1.00 0.00 N ATOM 205 CA GLU A 17 5.939 4.618 -0.547 1.00 0.00 C ATOM 206 C GLU A 17 6.987 4.226 0.491 1.00 0.00 C ATOM 207 O GLU A 17 8.079 4.793 0.533 1.00 0.00 O ATOM 208 CB GLU A 17 4.826 5.431 0.118 1.00 0.00 C ATOM 209 CG GLU A 17 3.747 5.890 -0.849 1.00 0.00 C ATOM 210 CD GLU A 17 4.151 7.124 -1.631 1.00 0.00 C ATOM 211 OE1 GLU A 17 5.004 7.889 -1.135 1.00 0.00 O ATOM 212 OE2 GLU A 17 3.614 7.325 -2.741 1.00 0.00 O ATOM 0 H GLU A 17 4.417 3.233 -0.949 1.00 0.00 H new ATOM 0 HA GLU A 17 6.420 5.230 -1.310 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.367 4.829 0.902 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.264 6.304 0.601 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.520 5.082 -1.544 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.832 6.099 -0.294 1.00 0.00 H new ATOM 219 N CYS A 18 6.646 3.251 1.327 1.00 0.00 N ATOM 220 CA CYS A 18 7.554 2.782 2.366 1.00 0.00 C ATOM 221 C CYS A 18 7.839 1.291 2.207 1.00 0.00 C ATOM 222 O CYS A 18 8.974 0.845 2.365 1.00 0.00 O ATOM 223 CB CYS A 18 6.963 3.054 3.751 1.00 0.00 C ATOM 224 SG CYS A 18 5.289 2.377 3.991 1.00 0.00 S ATOM 0 H CYS A 18 5.747 2.770 1.305 1.00 0.00 H new ATOM 0 HA CYS A 18 8.493 3.327 2.266 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.626 2.632 4.506 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.935 4.131 3.917 1.00 0.00 H new ATOM 229 N GLY A 19 6.798 0.526 1.892 1.00 0.00 N ATOM 230 CA GLY A 19 6.957 -0.906 1.716 1.00 0.00 C ATOM 231 C GLY A 19 5.972 -1.705 2.547 1.00 0.00 C ATOM 232 O GLY A 19 5.960 -2.935 2.496 1.00 0.00 O ATOM 0 H GLY A 19 5.848 0.872 1.756 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.826 -1.156 0.663 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.973 -1.192 1.988 1.00 0.00 H new ATOM 236 N LYS A 20 5.145 -1.005 3.316 1.00 0.00 N ATOM 237 CA LYS A 20 4.152 -1.656 4.162 1.00 0.00 C ATOM 238 C LYS A 20 3.287 -2.614 3.349 1.00 0.00 C ATOM 239 O LYS A 20 3.473 -2.759 2.141 1.00 0.00 O ATOM 240 CB LYS A 20 3.268 -0.609 4.844 1.00 0.00 C ATOM 241 CG LYS A 20 3.798 -0.149 6.191 1.00 0.00 C ATOM 242 CD LYS A 20 2.700 0.468 7.041 1.00 0.00 C ATOM 243 CE LYS A 20 2.988 0.306 8.526 1.00 0.00 C ATOM 244 NZ LYS A 20 4.013 1.276 9.001 1.00 0.00 N ATOM 0 H LYS A 20 5.143 0.014 3.371 1.00 0.00 H new ATOM 0 HA LYS A 20 4.681 -2.229 4.924 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.170 0.255 4.187 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.268 -1.022 4.978 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.236 -0.996 6.719 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.595 0.579 6.040 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.604 1.527 6.801 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.746 -0.001 6.801 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.067 0.445 9.092 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.332 -0.710 8.721 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.181 1.133 10.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.900 1.127 8.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.675 2.246 8.839 1.00 0.00 H new ATOM 258 N SER A 21 2.341 -3.264 4.019 1.00 0.00 N ATOM 259 CA SER A 21 1.450 -4.210 3.358 1.00 0.00 C ATOM 260 C SER A 21 0.131 -4.334 4.115 1.00 0.00 C ATOM 261 O SER A 21 0.098 -4.256 5.344 1.00 0.00 O ATOM 262 CB SER A 21 2.119 -5.582 3.247 1.00 0.00 C ATOM 263 OG SER A 21 3.452 -5.463 2.782 1.00 0.00 O ATOM 0 H SER A 21 2.172 -3.153 5.019 1.00 0.00 H new ATOM 0 HA SER A 21 1.240 -3.834 2.357 1.00 0.00 H new ATOM 0 HB2 SER A 21 2.112 -6.073 4.220 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.548 -6.214 2.567 1.00 0.00 H new ATOM 0 HG SER A 21 3.858 -6.353 2.721 1.00 0.00 H new ATOM 269 N PHE A 22 -0.954 -4.528 3.373 1.00 0.00 N ATOM 270 CA PHE A 22 -2.276 -4.662 3.974 1.00 0.00 C ATOM 271 C PHE A 22 -3.085 -5.748 3.270 1.00 0.00 C ATOM 272 O PHE A 22 -3.084 -5.841 2.043 1.00 0.00 O ATOM 273 CB PHE A 22 -3.026 -3.330 3.910 1.00 0.00 C ATOM 274 CG PHE A 22 -2.218 -2.163 4.402 1.00 0.00 C ATOM 275 CD1 PHE A 22 -1.187 -1.645 3.636 1.00 0.00 C ATOM 276 CD2 PHE A 22 -2.490 -1.585 5.631 1.00 0.00 C ATOM 277 CE1 PHE A 22 -0.441 -0.572 4.087 1.00 0.00 C ATOM 278 CE2 PHE A 22 -1.749 -0.511 6.088 1.00 0.00 C ATOM 279 CZ PHE A 22 -0.723 -0.004 5.314 1.00 0.00 C ATOM 0 H PHE A 22 -0.944 -4.596 2.355 1.00 0.00 H new ATOM 0 HA PHE A 22 -2.146 -4.948 5.018 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.330 -3.143 2.880 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.937 -3.406 4.503 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.963 -2.084 2.675 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.291 -1.978 6.240 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.361 -0.178 3.481 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.972 -0.069 7.048 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.142 0.835 5.668 1.00 0.00 H new ATOM 289 N SER A 23 -3.775 -6.568 4.057 1.00 0.00 N ATOM 290 CA SER A 23 -4.585 -7.650 3.511 1.00 0.00 C ATOM 291 C SER A 23 -5.804 -7.099 2.778 1.00 0.00 C ATOM 292 O SER A 23 -6.400 -7.779 1.942 1.00 0.00 O ATOM 293 CB SER A 23 -5.031 -8.595 4.629 1.00 0.00 C ATOM 294 OG SER A 23 -5.356 -9.875 4.115 1.00 0.00 O ATOM 0 H SER A 23 -3.789 -6.503 5.075 1.00 0.00 H new ATOM 0 HA SER A 23 -3.975 -8.205 2.798 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.237 -8.688 5.370 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.897 -8.175 5.141 1.00 0.00 H new ATOM 0 HG SER A 23 -5.636 -10.461 4.849 1.00 0.00 H new ATOM 300 N PHE A 24 -6.171 -5.863 3.098 1.00 0.00 N ATOM 301 CA PHE A 24 -7.320 -5.219 2.471 1.00 0.00 C ATOM 302 C PHE A 24 -6.917 -3.898 1.824 1.00 0.00 C ATOM 303 O PHE A 24 -6.257 -3.066 2.446 1.00 0.00 O ATOM 304 CB PHE A 24 -8.423 -4.980 3.504 1.00 0.00 C ATOM 305 CG PHE A 24 -9.235 -6.206 3.810 1.00 0.00 C ATOM 306 CD1 PHE A 24 -8.668 -7.279 4.478 1.00 0.00 C ATOM 307 CD2 PHE A 24 -10.565 -6.284 3.430 1.00 0.00 C ATOM 308 CE1 PHE A 24 -9.413 -8.409 4.760 1.00 0.00 C ATOM 309 CE2 PHE A 24 -11.315 -7.411 3.709 1.00 0.00 C ATOM 310 CZ PHE A 24 -10.738 -8.474 4.376 1.00 0.00 C ATOM 0 H PHE A 24 -5.689 -5.287 3.788 1.00 0.00 H new ATOM 0 HA PHE A 24 -7.698 -5.883 1.693 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -7.972 -4.613 4.426 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -9.087 -4.196 3.140 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -7.633 -7.232 4.782 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -11.021 -5.455 2.910 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -8.959 -9.240 5.280 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -12.350 -7.460 3.406 1.00 0.00 H new ATOM 0 HZ PHE A 24 -11.322 -9.355 4.597 1.00 0.00 H new ATOM 320 N ASN A 25 -7.319 -3.712 0.571 1.00 0.00 N ATOM 321 CA ASN A 25 -6.999 -2.493 -0.162 1.00 0.00 C ATOM 322 C ASN A 25 -7.360 -1.256 0.656 1.00 0.00 C ATOM 323 O ASN A 25 -6.498 -0.438 0.976 1.00 0.00 O ATOM 324 CB ASN A 25 -7.741 -2.467 -1.500 1.00 0.00 C ATOM 325 CG ASN A 25 -7.476 -1.197 -2.284 1.00 0.00 C ATOM 326 OD1 ASN A 25 -8.379 -0.388 -2.500 1.00 0.00 O ATOM 327 ND2 ASN A 25 -6.233 -1.016 -2.714 1.00 0.00 N ATOM 0 H ASN A 25 -7.867 -4.390 0.042 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.925 -2.483 -0.349 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -7.439 -3.328 -2.096 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.812 -2.563 -1.320 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.994 -0.180 -3.247 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.517 -1.713 -2.511 1.00 0.00 H new ATOM 334 N SER A 26 -8.639 -1.128 0.992 1.00 0.00 N ATOM 335 CA SER A 26 -9.115 0.010 1.770 1.00 0.00 C ATOM 336 C SER A 26 -8.059 0.462 2.773 1.00 0.00 C ATOM 337 O SER A 26 -7.834 1.658 2.956 1.00 0.00 O ATOM 338 CB SER A 26 -10.409 -0.352 2.502 1.00 0.00 C ATOM 339 OG SER A 26 -10.210 -1.449 3.377 1.00 0.00 O ATOM 0 H SER A 26 -9.365 -1.798 0.738 1.00 0.00 H new ATOM 0 HA SER A 26 -9.313 0.832 1.082 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.763 0.509 3.068 1.00 0.00 H new ATOM 0 HB3 SER A 26 -11.185 -0.597 1.776 1.00 0.00 H new ATOM 0 HG SER A 26 -11.051 -1.660 3.834 1.00 0.00 H new ATOM 345 N GLN A 27 -7.414 -0.504 3.420 1.00 0.00 N ATOM 346 CA GLN A 27 -6.382 -0.206 4.405 1.00 0.00 C ATOM 347 C GLN A 27 -5.214 0.535 3.763 1.00 0.00 C ATOM 348 O GLN A 27 -4.926 1.681 4.110 1.00 0.00 O ATOM 349 CB GLN A 27 -5.884 -1.496 5.060 1.00 0.00 C ATOM 350 CG GLN A 27 -6.985 -2.301 5.731 1.00 0.00 C ATOM 351 CD GLN A 27 -6.446 -3.466 6.538 1.00 0.00 C ATOM 352 OE1 GLN A 27 -6.682 -4.628 6.206 1.00 0.00 O ATOM 353 NE2 GLN A 27 -5.718 -3.160 7.606 1.00 0.00 N ATOM 0 H GLN A 27 -7.588 -1.499 3.279 1.00 0.00 H new ATOM 0 HA GLN A 27 -6.820 0.436 5.169 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -5.402 -2.115 4.304 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.124 -1.248 5.801 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -7.561 -1.647 6.385 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -7.670 -2.676 4.971 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -5.547 -2.183 7.844 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.329 -3.902 8.188 1.00 0.00 H new ATOM 362 N LEU A 28 -4.544 -0.125 2.825 1.00 0.00 N ATOM 363 CA LEU A 28 -3.407 0.471 2.133 1.00 0.00 C ATOM 364 C LEU A 28 -3.733 1.887 1.668 1.00 0.00 C ATOM 365 O LEU A 28 -2.856 2.749 1.610 1.00 0.00 O ATOM 366 CB LEU A 28 -3.003 -0.391 0.936 1.00 0.00 C ATOM 367 CG LEU A 28 -1.942 0.202 0.009 1.00 0.00 C ATOM 368 CD1 LEU A 28 -0.709 0.608 0.801 1.00 0.00 C ATOM 369 CD2 LEU A 28 -1.572 -0.791 -1.083 1.00 0.00 C ATOM 0 H LEU A 28 -4.769 -1.074 2.526 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.574 0.521 2.834 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.637 -1.347 1.310 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.896 -0.600 0.347 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.357 1.093 -0.463 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.036 1.028 0.125 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.985 1.354 1.546 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.293 -0.267 1.301 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.816 -0.352 -1.733 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.177 -1.700 -0.630 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.458 -1.034 -1.670 1.00 0.00 H new ATOM 381 N ILE A 29 -5.000 2.119 1.341 1.00 0.00 N ATOM 382 CA ILE A 29 -5.442 3.431 0.884 1.00 0.00 C ATOM 383 C ILE A 29 -5.433 4.442 2.026 1.00 0.00 C ATOM 384 O ILE A 29 -5.015 5.586 1.853 1.00 0.00 O ATOM 385 CB ILE A 29 -6.857 3.369 0.279 1.00 0.00 C ATOM 386 CG1 ILE A 29 -6.965 2.199 -0.701 1.00 0.00 C ATOM 387 CG2 ILE A 29 -7.195 4.681 -0.413 1.00 0.00 C ATOM 388 CD1 ILE A 29 -6.564 2.556 -2.115 1.00 0.00 C ATOM 0 H ILE A 29 -5.738 1.416 1.384 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.740 3.750 0.113 1.00 0.00 H new ATOM 0 HB ILE A 29 -7.574 3.211 1.084 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.336 1.382 -0.349 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -7.991 1.832 -0.705 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -8.198 4.622 -0.836 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -7.154 5.495 0.311 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.476 4.868 -1.211 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -6.665 1.679 -2.754 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -7.209 3.352 -2.486 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -5.528 2.894 -2.125 1.00 0.00 H new ATOM 400 N VAL A 30 -5.896 4.010 3.195 1.00 0.00 N ATOM 401 CA VAL A 30 -5.939 4.876 4.367 1.00 0.00 C ATOM 402 C VAL A 30 -4.536 5.167 4.887 1.00 0.00 C ATOM 403 O VAL A 30 -4.300 6.191 5.529 1.00 0.00 O ATOM 404 CB VAL A 30 -6.775 4.248 5.498 1.00 0.00 C ATOM 405 CG1 VAL A 30 -6.738 5.126 6.740 1.00 0.00 C ATOM 406 CG2 VAL A 30 -8.207 4.021 5.039 1.00 0.00 C ATOM 0 H VAL A 30 -6.246 3.066 3.355 1.00 0.00 H new ATOM 0 HA VAL A 30 -6.408 5.809 4.055 1.00 0.00 H new ATOM 0 HB VAL A 30 -6.341 3.281 5.752 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -7.334 4.666 7.528 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -5.708 5.233 7.080 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -7.146 6.109 6.503 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -8.783 3.577 5.851 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -8.654 4.974 4.756 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -8.212 3.349 4.181 1.00 0.00 H new ATOM 416 N HIS A 31 -3.607 4.259 4.606 1.00 0.00 N ATOM 417 CA HIS A 31 -2.225 4.418 5.045 1.00 0.00 C ATOM 418 C HIS A 31 -1.466 5.363 4.118 1.00 0.00 C ATOM 419 O HIS A 31 -0.807 6.297 4.574 1.00 0.00 O ATOM 420 CB HIS A 31 -1.524 3.060 5.094 1.00 0.00 C ATOM 421 CG HIS A 31 -0.030 3.156 5.053 1.00 0.00 C ATOM 422 ND1 HIS A 31 0.727 3.581 6.125 1.00 0.00 N ATOM 423 CD2 HIS A 31 0.849 2.878 4.062 1.00 0.00 C ATOM 424 CE1 HIS A 31 2.006 3.561 5.794 1.00 0.00 C ATOM 425 NE2 HIS A 31 2.107 3.137 4.547 1.00 0.00 N ATOM 0 H HIS A 31 -3.786 3.406 4.077 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.235 4.850 6.046 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.822 2.539 6.004 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.864 2.454 4.254 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.357 3.866 7.032 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.606 2.519 3.073 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.829 3.843 6.434 1.00 0.00 H new ATOM 433 N GLN A 32 -1.564 5.112 2.817 1.00 0.00 N ATOM 434 CA GLN A 32 -0.885 5.940 1.827 1.00 0.00 C ATOM 435 C GLN A 32 -1.190 7.417 2.051 1.00 0.00 C ATOM 436 O GLN A 32 -0.417 8.288 1.652 1.00 0.00 O ATOM 437 CB GLN A 32 -1.304 5.530 0.414 1.00 0.00 C ATOM 438 CG GLN A 32 -0.617 4.267 -0.081 1.00 0.00 C ATOM 439 CD GLN A 32 -0.567 4.185 -1.594 1.00 0.00 C ATOM 440 OE1 GLN A 32 -0.672 5.199 -2.286 1.00 0.00 O ATOM 441 NE2 GLN A 32 -0.406 2.975 -2.117 1.00 0.00 N ATOM 0 H GLN A 32 -2.106 4.343 2.424 1.00 0.00 H new ATOM 0 HA GLN A 32 0.189 5.788 1.939 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.383 5.379 0.393 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.083 6.347 -0.273 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.398 4.231 0.315 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.142 3.395 0.309 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.323 2.162 -1.506 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.365 2.858 -3.129 1.00 0.00 H new ATOM 450 N ARG A 33 -2.321 7.692 2.693 1.00 0.00 N ATOM 451 CA ARG A 33 -2.729 9.064 2.969 1.00 0.00 C ATOM 452 C ARG A 33 -1.724 9.756 3.885 1.00 0.00 C ATOM 453 O ARG A 33 -1.818 10.960 4.129 1.00 0.00 O ATOM 454 CB ARG A 33 -4.118 9.087 3.608 1.00 0.00 C ATOM 455 CG ARG A 33 -5.109 8.145 2.945 1.00 0.00 C ATOM 456 CD ARG A 33 -6.541 8.623 3.129 1.00 0.00 C ATOM 457 NE ARG A 33 -6.941 9.568 2.090 1.00 0.00 N ATOM 458 CZ ARG A 33 -7.922 10.452 2.239 1.00 0.00 C ATOM 459 NH1 ARG A 33 -8.600 10.510 3.377 1.00 0.00 N ATOM 460 NH2 ARG A 33 -8.227 11.279 1.247 1.00 0.00 N ATOM 0 H ARG A 33 -2.971 6.983 3.032 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.763 9.604 2.023 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.028 8.823 4.662 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -4.511 10.103 3.566 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.884 8.068 1.881 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.001 7.146 3.367 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.214 7.765 3.117 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.643 9.095 4.106 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.440 9.548 1.202 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.369 9.875 4.141 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -9.352 11.190 3.488 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -7.708 11.236 0.370 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -8.980 11.957 1.362 1.00 0.00 H new ATOM 474 N ILE A 34 -0.764 8.988 4.390 1.00 0.00 N ATOM 475 CA ILE A 34 0.257 9.527 5.279 1.00 0.00 C ATOM 476 C ILE A 34 1.444 10.067 4.488 1.00 0.00 C ATOM 477 O ILE A 34 2.097 11.025 4.904 1.00 0.00 O ATOM 478 CB ILE A 34 0.758 8.462 6.272 1.00 0.00 C ATOM 479 CG1 ILE A 34 1.748 7.518 5.585 1.00 0.00 C ATOM 480 CG2 ILE A 34 -0.414 7.681 6.847 1.00 0.00 C ATOM 481 CD1 ILE A 34 2.329 6.474 6.512 1.00 0.00 C ATOM 0 H ILE A 34 -0.672 7.990 4.198 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.207 10.341 5.836 1.00 0.00 H new ATOM 0 HB ILE A 34 1.272 8.964 7.092 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.246 7.018 4.757 1.00 0.00 H new ATOM 0 HG13 ILE A 34 2.561 8.105 5.157 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.044 6.932 7.547 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -1.086 8.364 7.368 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.953 7.187 6.039 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.022 5.840 5.958 1.00 0.00 H new ATOM 0 HD12 ILE A 34 2.860 6.966 7.327 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.525 5.862 6.920 1.00 0.00 H new ATOM 493 N HIS A 35 1.718 9.447 3.344 1.00 0.00 N ATOM 494 CA HIS A 35 2.825 9.867 2.493 1.00 0.00 C ATOM 495 C HIS A 35 2.465 11.131 1.717 1.00 0.00 C ATOM 496 O HIS A 35 3.097 12.175 1.882 1.00 0.00 O ATOM 497 CB HIS A 35 3.202 8.748 1.522 1.00 0.00 C ATOM 498 CG HIS A 35 3.711 7.513 2.199 1.00 0.00 C ATOM 499 ND1 HIS A 35 4.939 7.450 2.825 1.00 0.00 N ATOM 500 CD2 HIS A 35 3.151 6.290 2.348 1.00 0.00 C ATOM 501 CE1 HIS A 35 5.112 6.240 3.328 1.00 0.00 C ATOM 502 NE2 HIS A 35 4.041 5.518 3.053 1.00 0.00 N ATOM 0 H HIS A 35 1.188 8.652 2.986 1.00 0.00 H new ATOM 0 HA HIS A 35 3.680 10.086 3.133 1.00 0.00 H new ATOM 0 HB2 HIS A 35 2.330 8.490 0.922 1.00 0.00 H new ATOM 0 HB3 HIS A 35 3.964 9.116 0.835 1.00 0.00 H new ATOM 0 HD1 HIS A 35 5.608 8.217 2.889 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.184 5.979 1.981 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.981 5.900 3.871 1.00 0.00 H new ATOM 510 N THR A 36 1.446 11.029 0.870 1.00 0.00 N ATOM 511 CA THR A 36 1.003 12.162 0.067 1.00 0.00 C ATOM 512 C THR A 36 0.797 13.401 0.932 1.00 0.00 C ATOM 513 O THR A 36 1.165 14.509 0.543 1.00 0.00 O ATOM 514 CB THR A 36 -0.307 11.845 -0.677 1.00 0.00 C ATOM 515 OG1 THR A 36 -0.736 12.990 -1.424 1.00 0.00 O ATOM 516 CG2 THR A 36 -1.398 11.433 0.299 1.00 0.00 C ATOM 0 H THR A 36 0.912 10.173 0.722 1.00 0.00 H new ATOM 0 HA THR A 36 1.788 12.358 -0.663 1.00 0.00 H new ATOM 0 HB THR A 36 -0.120 11.016 -1.359 1.00 0.00 H new ATOM 0 HG1 THR A 36 -1.569 12.780 -1.896 1.00 0.00 H new ATOM 0 HG21 THR A 36 -2.314 11.214 -0.250 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.081 10.544 0.845 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.582 12.245 1.003 1.00 0.00 H new ATOM 524 N GLY A 37 0.207 13.205 2.107 1.00 0.00 N ATOM 525 CA GLY A 37 -0.038 14.316 3.008 1.00 0.00 C ATOM 526 C GLY A 37 -1.135 15.236 2.510 1.00 0.00 C ATOM 527 O GLY A 37 -0.969 16.455 2.490 1.00 0.00 O ATOM 0 H GLY A 37 -0.106 12.297 2.451 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -0.310 13.930 3.990 1.00 0.00 H new ATOM 0 HA3 GLY A 37 0.882 14.887 3.134 1.00 0.00 H new ATOM 531 N GLU A 38 -2.258 14.651 2.106 1.00 0.00 N ATOM 532 CA GLU A 38 -3.385 15.428 1.603 1.00 0.00 C ATOM 533 C GLU A 38 -3.560 16.714 2.405 1.00 0.00 C ATOM 534 O GLU A 38 -4.061 16.694 3.528 1.00 0.00 O ATOM 535 CB GLU A 38 -4.670 14.599 1.660 1.00 0.00 C ATOM 536 CG GLU A 38 -5.754 15.091 0.716 1.00 0.00 C ATOM 537 CD GLU A 38 -6.527 16.268 1.279 1.00 0.00 C ATOM 538 OE1 GLU A 38 -6.545 16.427 2.517 1.00 0.00 O ATOM 539 OE2 GLU A 38 -7.115 17.028 0.481 1.00 0.00 O ATOM 0 H GLU A 38 -2.412 13.643 2.117 1.00 0.00 H new ATOM 0 HA GLU A 38 -3.178 15.693 0.566 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -4.434 13.562 1.420 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.055 14.611 2.680 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -5.301 15.379 -0.233 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -6.445 14.275 0.505 1.00 0.00 H new ATOM 546 N ASN A 39 -3.142 17.831 1.819 1.00 0.00 N ATOM 547 CA ASN A 39 -3.251 19.128 2.479 1.00 0.00 C ATOM 548 C ASN A 39 -4.689 19.398 2.912 1.00 0.00 C ATOM 549 O ASN A 39 -5.644 19.137 2.180 1.00 0.00 O ATOM 550 CB ASN A 39 -2.770 20.240 1.545 1.00 0.00 C ATOM 551 CG ASN A 39 -3.877 20.763 0.650 1.00 0.00 C ATOM 552 OD1 ASN A 39 -4.350 20.061 -0.244 1.00 0.00 O ATOM 553 ND2 ASN A 39 -4.295 22.001 0.887 1.00 0.00 N ATOM 0 H ASN A 39 -2.725 17.865 0.889 1.00 0.00 H new ATOM 0 HA ASN A 39 -2.620 19.111 3.368 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -2.368 21.061 2.139 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -1.954 19.864 0.927 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -5.037 22.407 0.317 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -3.874 22.546 1.639 1.00 0.00 H new ATOM 560 N PRO A 40 -4.848 19.935 4.131 1.00 0.00 N ATOM 561 CA PRO A 40 -6.166 20.254 4.689 1.00 0.00 C ATOM 562 C PRO A 40 -6.828 21.428 3.977 1.00 0.00 C ATOM 563 O PRO A 40 -6.194 22.454 3.729 1.00 0.00 O ATOM 564 CB PRO A 40 -5.857 20.615 6.144 1.00 0.00 C ATOM 565 CG PRO A 40 -4.441 21.078 6.126 1.00 0.00 C ATOM 566 CD PRO A 40 -3.755 20.272 5.057 1.00 0.00 C ATOM 0 HA PRO A 40 -6.866 19.426 4.581 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -6.524 21.396 6.509 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -5.984 19.755 6.801 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -4.382 22.145 5.909 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -3.968 20.923 7.096 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -2.971 20.845 4.562 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -3.285 19.378 5.467 1.00 0.00 H new ATOM 574 N SER A 41 -8.107 21.273 3.652 1.00 0.00 N ATOM 575 CA SER A 41 -8.855 22.320 2.965 1.00 0.00 C ATOM 576 C SER A 41 -9.114 23.501 3.896 1.00 0.00 C ATOM 577 O SER A 41 -8.939 24.657 3.514 1.00 0.00 O ATOM 578 CB SER A 41 -10.181 21.768 2.440 1.00 0.00 C ATOM 579 OG SER A 41 -10.022 21.197 1.153 1.00 0.00 O ATOM 0 H SER A 41 -8.648 20.432 3.853 1.00 0.00 H new ATOM 0 HA SER A 41 -8.257 22.668 2.123 1.00 0.00 H new ATOM 0 HB2 SER A 41 -10.564 21.016 3.130 1.00 0.00 H new ATOM 0 HB3 SER A 41 -10.920 22.568 2.398 1.00 0.00 H new ATOM 0 HG SER A 41 -10.884 20.850 0.840 1.00 0.00 H new ATOM 585 N GLY A 42 -9.535 23.200 5.121 1.00 0.00 N ATOM 586 CA GLY A 42 -9.812 24.246 6.088 1.00 0.00 C ATOM 587 C GLY A 42 -9.186 23.967 7.439 1.00 0.00 C ATOM 588 O GLY A 42 -9.876 23.713 8.427 1.00 0.00 O ATOM 0 H GLY A 42 -9.689 22.251 5.461 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -9.438 25.197 5.707 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -10.890 24.351 6.206 1.00 0.00 H new ATOM 592 N PRO A 43 -7.846 24.012 7.495 1.00 0.00 N ATOM 593 CA PRO A 43 -7.097 23.763 8.731 1.00 0.00 C ATOM 594 C PRO A 43 -7.275 24.882 9.751 1.00 0.00 C ATOM 595 O PRO A 43 -6.538 25.868 9.740 1.00 0.00 O ATOM 596 CB PRO A 43 -5.643 23.698 8.257 1.00 0.00 C ATOM 597 CG PRO A 43 -5.617 24.504 7.004 1.00 0.00 C ATOM 598 CD PRO A 43 -6.960 24.308 6.357 1.00 0.00 C ATOM 0 HA PRO A 43 -7.435 22.859 9.238 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -4.964 24.107 9.005 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -5.332 22.670 8.073 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -5.439 25.557 7.221 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -4.814 24.174 6.344 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -7.281 25.200 5.819 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -6.944 23.490 5.637 1.00 0.00 H new ATOM 606 N SER A 44 -8.257 24.722 10.633 1.00 0.00 N ATOM 607 CA SER A 44 -8.533 25.721 11.659 1.00 0.00 C ATOM 608 C SER A 44 -8.389 25.121 13.054 1.00 0.00 C ATOM 609 O SER A 44 -7.576 25.578 13.857 1.00 0.00 O ATOM 610 CB SER A 44 -9.941 26.291 11.479 1.00 0.00 C ATOM 611 OG SER A 44 -10.903 25.255 11.384 1.00 0.00 O ATOM 0 H SER A 44 -8.874 23.910 10.658 1.00 0.00 H new ATOM 0 HA SER A 44 -7.806 26.526 11.552 1.00 0.00 H new ATOM 0 HB2 SER A 44 -10.184 26.941 12.320 1.00 0.00 H new ATOM 0 HB3 SER A 44 -9.975 26.907 10.580 1.00 0.00 H new ATOM 0 HG SER A 44 -11.795 25.646 11.271 1.00 0.00 H new ATOM 617 N SER A 45 -9.185 24.094 13.335 1.00 0.00 N ATOM 618 CA SER A 45 -9.150 23.433 14.634 1.00 0.00 C ATOM 619 C SER A 45 -7.766 22.852 14.911 1.00 0.00 C ATOM 620 O SER A 45 -7.145 23.156 15.929 1.00 0.00 O ATOM 621 CB SER A 45 -10.202 22.324 14.694 1.00 0.00 C ATOM 622 OG SER A 45 -10.056 21.424 13.610 1.00 0.00 O ATOM 0 H SER A 45 -9.862 23.702 12.680 1.00 0.00 H new ATOM 0 HA SER A 45 -9.373 24.177 15.399 1.00 0.00 H new ATOM 0 HB2 SER A 45 -10.111 21.782 15.635 1.00 0.00 H new ATOM 0 HB3 SER A 45 -11.199 22.763 14.674 1.00 0.00 H new ATOM 0 HG SER A 45 -10.739 20.724 13.672 1.00 0.00 H new ATOM 628 N GLY A 46 -7.289 22.014 13.995 1.00 0.00 N ATOM 629 CA GLY A 46 -5.983 21.403 14.158 1.00 0.00 C ATOM 630 C GLY A 46 -5.225 21.298 12.850 1.00 0.00 C ATOM 631 O GLY A 46 -5.377 22.171 11.997 1.00 0.00 O ATOM 0 H GLY A 46 -7.784 21.748 13.144 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -5.398 21.988 14.868 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -6.102 20.408 14.586 1.00 0.00 H new TER 635 GLY A 46 HETATM 636 ZN ZN A 201 3.560 3.581 3.122 1.00 0.00 ZN