USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 326 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -138:sc= 0.0185 (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 50:sc= 0.52 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 139:sc= -0.322 (180deg=-2.31!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 160:sc= -0.0455 (180deg=-0.344) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN :FLIP amide:sc= -0.277 F(o=-0.82,f=-0.28) USER MOD Single : A 36 THR OG1 : rot -12:sc= 0.165 USER MOD Single : A 39 LYS NZ :NH3+ 163:sc= 0.183 (180deg=0.0224) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 52:sc= 1.14 USER MOD Single : A 45 SER OG : rot -130:sc=-0.00513 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.812 -10.759 -2.997 1.00 0.00 N ATOM 2 CA GLY A 1 13.192 -11.480 -1.796 1.00 0.00 C ATOM 3 C GLY A 1 12.179 -12.541 -1.412 1.00 0.00 C ATOM 4 O GLY A 1 11.573 -13.172 -2.278 1.00 0.00 O ATOM 0 H1 GLY A 1 13.648 -10.624 -3.600 1.00 0.00 H new ATOM 0 H2 GLY A 1 12.095 -11.304 -3.517 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.420 -9.832 -2.736 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.164 -11.949 -1.949 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.305 -10.775 -0.973 1.00 0.00 H new ATOM 8 N SER A 2 11.996 -12.738 -0.111 1.00 0.00 N ATOM 9 CA SER A 2 11.053 -13.734 0.386 1.00 0.00 C ATOM 10 C SER A 2 9.614 -13.270 0.181 1.00 0.00 C ATOM 11 O SER A 2 9.262 -12.138 0.513 1.00 0.00 O ATOM 12 CB SER A 2 11.305 -14.010 1.870 1.00 0.00 C ATOM 13 OG SER A 2 12.651 -14.393 2.095 1.00 0.00 O ATOM 0 H SER A 2 12.488 -12.222 0.618 1.00 0.00 H new ATOM 0 HA SER A 2 11.204 -14.654 -0.178 1.00 0.00 H new ATOM 0 HB2 SER A 2 11.075 -13.119 2.453 1.00 0.00 H new ATOM 0 HB3 SER A 2 10.636 -14.799 2.215 1.00 0.00 H new ATOM 0 HG SER A 2 12.788 -14.562 3.051 1.00 0.00 H new ATOM 19 N SER A 3 8.787 -14.153 -0.370 1.00 0.00 N ATOM 20 CA SER A 3 7.387 -13.834 -0.623 1.00 0.00 C ATOM 21 C SER A 3 6.535 -14.111 0.611 1.00 0.00 C ATOM 22 O SER A 3 5.781 -13.250 1.065 1.00 0.00 O ATOM 23 CB SER A 3 6.865 -14.645 -1.810 1.00 0.00 C ATOM 24 OG SER A 3 5.506 -14.342 -2.077 1.00 0.00 O ATOM 0 H SER A 3 9.062 -15.094 -0.650 1.00 0.00 H new ATOM 0 HA SER A 3 7.318 -12.772 -0.859 1.00 0.00 H new ATOM 0 HB2 SER A 3 7.468 -14.433 -2.693 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.969 -15.710 -1.601 1.00 0.00 H new ATOM 0 HG SER A 3 5.197 -14.872 -2.841 1.00 0.00 H new ATOM 30 N GLY A 4 6.660 -15.320 1.151 1.00 0.00 N ATOM 31 CA GLY A 4 5.896 -15.690 2.328 1.00 0.00 C ATOM 32 C GLY A 4 4.432 -15.929 2.016 1.00 0.00 C ATOM 33 O GLY A 4 3.941 -15.528 0.961 1.00 0.00 O ATOM 0 H GLY A 4 7.277 -16.050 0.794 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.323 -16.592 2.766 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.981 -14.901 3.076 1.00 0.00 H new ATOM 37 N SER A 5 3.732 -16.586 2.936 1.00 0.00 N ATOM 38 CA SER A 5 2.317 -16.883 2.752 1.00 0.00 C ATOM 39 C SER A 5 1.503 -16.421 3.958 1.00 0.00 C ATOM 40 O SER A 5 1.291 -17.178 4.904 1.00 0.00 O ATOM 41 CB SER A 5 2.113 -18.383 2.531 1.00 0.00 C ATOM 42 OG SER A 5 2.696 -19.137 3.580 1.00 0.00 O ATOM 0 H SER A 5 4.122 -16.922 3.816 1.00 0.00 H new ATOM 0 HA SER A 5 1.970 -16.342 1.872 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.047 -18.603 2.470 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.555 -18.677 1.579 1.00 0.00 H new ATOM 0 HG SER A 5 2.399 -18.780 4.443 1.00 0.00 H new ATOM 48 N SER A 6 1.051 -15.171 3.915 1.00 0.00 N ATOM 49 CA SER A 6 0.265 -14.605 5.004 1.00 0.00 C ATOM 50 C SER A 6 -0.443 -13.330 4.557 1.00 0.00 C ATOM 51 O SER A 6 0.149 -12.476 3.899 1.00 0.00 O ATOM 52 CB SER A 6 1.161 -14.309 6.208 1.00 0.00 C ATOM 53 OG SER A 6 2.287 -13.537 5.829 1.00 0.00 O ATOM 0 H SER A 6 1.216 -14.532 3.137 1.00 0.00 H new ATOM 0 HA SER A 6 -0.489 -15.337 5.293 1.00 0.00 H new ATOM 0 HB2 SER A 6 0.590 -13.776 6.968 1.00 0.00 H new ATOM 0 HB3 SER A 6 1.493 -15.245 6.657 1.00 0.00 H new ATOM 0 HG SER A 6 2.843 -13.360 6.617 1.00 0.00 H new ATOM 59 N GLY A 7 -1.717 -13.209 4.921 1.00 0.00 N ATOM 60 CA GLY A 7 -2.486 -12.036 4.549 1.00 0.00 C ATOM 61 C GLY A 7 -2.413 -11.742 3.064 1.00 0.00 C ATOM 62 O GLY A 7 -1.619 -10.908 2.628 1.00 0.00 O ATOM 0 H GLY A 7 -2.229 -13.902 5.466 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.527 -12.182 4.837 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.119 -11.173 5.105 1.00 0.00 H new ATOM 66 N SER A 8 -3.243 -12.428 2.285 1.00 0.00 N ATOM 67 CA SER A 8 -3.266 -12.240 0.839 1.00 0.00 C ATOM 68 C SER A 8 -4.698 -12.235 0.314 1.00 0.00 C ATOM 69 O SER A 8 -5.354 -13.274 0.255 1.00 0.00 O ATOM 70 CB SER A 8 -2.462 -13.343 0.148 1.00 0.00 C ATOM 71 OG SER A 8 -1.080 -13.029 0.127 1.00 0.00 O ATOM 0 H SER A 8 -3.909 -13.119 2.631 1.00 0.00 H new ATOM 0 HA SER A 8 -2.812 -11.274 0.616 1.00 0.00 H new ATOM 0 HB2 SER A 8 -2.615 -14.289 0.667 1.00 0.00 H new ATOM 0 HB3 SER A 8 -2.823 -13.477 -0.872 1.00 0.00 H new ATOM 0 HG SER A 8 -0.587 -13.750 -0.318 1.00 0.00 H new ATOM 77 N GLY A 9 -5.178 -11.054 -0.065 1.00 0.00 N ATOM 78 CA GLY A 9 -6.530 -10.934 -0.580 1.00 0.00 C ATOM 79 C GLY A 9 -6.570 -10.322 -1.966 1.00 0.00 C ATOM 80 O GLY A 9 -6.194 -9.166 -2.152 1.00 0.00 O ATOM 0 H GLY A 9 -4.655 -10.179 -0.025 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -6.994 -11.920 -0.608 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.122 -10.323 0.101 1.00 0.00 H new ATOM 84 N GLU A 10 -7.026 -11.102 -2.942 1.00 0.00 N ATOM 85 CA GLU A 10 -7.111 -10.629 -4.319 1.00 0.00 C ATOM 86 C GLU A 10 -7.854 -9.299 -4.393 1.00 0.00 C ATOM 87 O GLU A 10 -8.847 -9.089 -3.696 1.00 0.00 O ATOM 88 CB GLU A 10 -7.814 -11.668 -5.196 1.00 0.00 C ATOM 89 CG GLU A 10 -7.673 -11.403 -6.685 1.00 0.00 C ATOM 90 CD GLU A 10 -6.231 -11.208 -7.110 1.00 0.00 C ATOM 91 OE1 GLU A 10 -5.337 -11.797 -6.466 1.00 0.00 O ATOM 92 OE2 GLU A 10 -5.996 -10.466 -8.086 1.00 0.00 O ATOM 0 H GLU A 10 -7.342 -12.062 -2.805 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.096 -10.479 -4.688 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -7.409 -12.655 -4.971 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.873 -11.692 -4.938 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.102 -12.237 -7.241 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.248 -10.515 -6.948 1.00 0.00 H new ATOM 99 N LYS A 11 -7.365 -8.402 -5.243 1.00 0.00 N ATOM 100 CA LYS A 11 -7.981 -7.091 -5.411 1.00 0.00 C ATOM 101 C LYS A 11 -8.077 -6.719 -6.887 1.00 0.00 C ATOM 102 O LYS A 11 -7.294 -7.178 -7.719 1.00 0.00 O ATOM 103 CB LYS A 11 -7.179 -6.027 -4.657 1.00 0.00 C ATOM 104 CG LYS A 11 -7.130 -6.253 -3.156 1.00 0.00 C ATOM 105 CD LYS A 11 -8.322 -5.621 -2.457 1.00 0.00 C ATOM 106 CE LYS A 11 -7.997 -5.262 -1.015 1.00 0.00 C ATOM 107 NZ LYS A 11 -9.218 -4.892 -0.247 1.00 0.00 N ATOM 0 H LYS A 11 -6.543 -8.559 -5.827 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.989 -7.137 -5.000 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.161 -6.007 -5.046 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.615 -5.048 -4.855 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.111 -7.323 -2.949 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.207 -5.834 -2.754 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -8.628 -4.724 -2.996 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.166 -6.310 -2.480 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.506 -6.107 -0.532 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.291 -4.431 -0.998 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.168 -5.306 0.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.280 -3.857 -0.171 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.060 -5.254 -0.738 1.00 0.00 H new ATOM 121 N PRO A 12 -9.057 -5.867 -7.221 1.00 0.00 N ATOM 122 CA PRO A 12 -9.277 -5.414 -8.598 1.00 0.00 C ATOM 123 C PRO A 12 -8.170 -4.485 -9.086 1.00 0.00 C ATOM 124 O PRO A 12 -7.644 -4.655 -10.186 1.00 0.00 O ATOM 125 CB PRO A 12 -10.607 -4.662 -8.516 1.00 0.00 C ATOM 126 CG PRO A 12 -10.703 -4.214 -7.098 1.00 0.00 C ATOM 127 CD PRO A 12 -10.027 -5.280 -6.281 1.00 0.00 C ATOM 0 HA PRO A 12 -9.284 -6.245 -9.304 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.625 -3.814 -9.201 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.444 -5.307 -8.785 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.216 -3.249 -6.960 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.743 -4.092 -6.797 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.534 -4.862 -5.404 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.739 -6.023 -5.922 1.00 0.00 H new ATOM 135 N TYR A 13 -7.820 -3.504 -8.261 1.00 0.00 N ATOM 136 CA TYR A 13 -6.777 -2.548 -8.610 1.00 0.00 C ATOM 137 C TYR A 13 -5.466 -2.891 -7.907 1.00 0.00 C ATOM 138 O TYR A 13 -5.462 -3.354 -6.766 1.00 0.00 O ATOM 139 CB TYR A 13 -7.211 -1.129 -8.239 1.00 0.00 C ATOM 140 CG TYR A 13 -8.602 -0.777 -8.717 1.00 0.00 C ATOM 141 CD1 TYR A 13 -8.827 -0.383 -10.030 1.00 0.00 C ATOM 142 CD2 TYR A 13 -9.690 -0.839 -7.855 1.00 0.00 C ATOM 143 CE1 TYR A 13 -10.096 -0.060 -10.470 1.00 0.00 C ATOM 144 CE2 TYR A 13 -10.963 -0.519 -8.288 1.00 0.00 C ATOM 145 CZ TYR A 13 -11.160 -0.130 -9.596 1.00 0.00 C ATOM 146 OH TYR A 13 -12.426 0.191 -10.030 1.00 0.00 O ATOM 0 H TYR A 13 -8.244 -3.351 -7.346 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.616 -2.602 -9.687 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.169 -1.017 -7.156 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.500 -0.419 -8.661 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.996 -0.328 -10.718 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.538 -1.142 -6.830 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.254 0.246 -11.494 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.798 -0.573 -7.606 1.00 0.00 H new ATOM 0 HH TYR A 13 -13.061 0.088 -9.291 1.00 0.00 H new ATOM 156 N LYS A 14 -4.355 -2.659 -8.597 1.00 0.00 N ATOM 157 CA LYS A 14 -3.036 -2.940 -8.041 1.00 0.00 C ATOM 158 C LYS A 14 -2.001 -1.953 -8.571 1.00 0.00 C ATOM 159 O LYS A 14 -2.076 -1.516 -9.720 1.00 0.00 O ATOM 160 CB LYS A 14 -2.612 -4.371 -8.379 1.00 0.00 C ATOM 161 CG LYS A 14 -3.615 -5.423 -7.938 1.00 0.00 C ATOM 162 CD LYS A 14 -4.697 -5.635 -8.984 1.00 0.00 C ATOM 163 CE LYS A 14 -4.224 -6.559 -10.096 1.00 0.00 C ATOM 164 NZ LYS A 14 -4.032 -7.955 -9.613 1.00 0.00 N ATOM 0 H LYS A 14 -4.341 -2.277 -9.543 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.095 -2.831 -6.958 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.463 -4.452 -9.456 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.651 -4.577 -7.908 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.098 -6.364 -7.752 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.072 -5.119 -6.996 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.584 -6.057 -8.511 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.988 -4.674 -9.407 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.951 -6.552 -10.908 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.286 -6.184 -10.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.045 -8.607 -10.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.118 -8.030 -9.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.799 -8.204 -8.956 1.00 0.00 H new ATOM 178 N CYS A 15 -1.034 -1.607 -7.727 1.00 0.00 N ATOM 179 CA CYS A 15 0.018 -0.673 -8.110 1.00 0.00 C ATOM 180 C CYS A 15 0.947 -1.296 -9.148 1.00 0.00 C ATOM 181 O CYS A 15 1.006 -2.517 -9.291 1.00 0.00 O ATOM 182 CB CYS A 15 0.821 -0.246 -6.881 1.00 0.00 C ATOM 183 SG CYS A 15 1.943 1.159 -7.177 1.00 0.00 S ATOM 0 H CYS A 15 -0.957 -1.960 -6.773 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.453 0.206 -8.551 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.129 0.018 -6.082 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.405 -1.096 -6.529 1.00 0.00 H new ATOM 188 N VAL A 16 1.673 -0.448 -9.869 1.00 0.00 N ATOM 189 CA VAL A 16 2.601 -0.914 -10.893 1.00 0.00 C ATOM 190 C VAL A 16 4.045 -0.803 -10.417 1.00 0.00 C ATOM 191 O VAL A 16 4.938 -1.455 -10.956 1.00 0.00 O ATOM 192 CB VAL A 16 2.441 -0.116 -12.201 1.00 0.00 C ATOM 193 CG1 VAL A 16 2.783 1.349 -11.978 1.00 0.00 C ATOM 194 CG2 VAL A 16 3.308 -0.714 -13.298 1.00 0.00 C ATOM 0 H VAL A 16 1.637 0.566 -9.763 1.00 0.00 H new ATOM 0 HA VAL A 16 2.363 -1.961 -11.083 1.00 0.00 H new ATOM 0 HB VAL A 16 1.400 -0.176 -12.519 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.664 1.897 -12.913 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.116 1.768 -11.225 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.815 1.434 -11.636 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.183 -0.138 -14.215 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.354 -0.686 -12.991 1.00 0.00 H new ATOM 0 HG23 VAL A 16 3.010 -1.747 -13.475 1.00 0.00 H new ATOM 204 N GLU A 17 4.266 0.026 -9.402 1.00 0.00 N ATOM 205 CA GLU A 17 5.603 0.222 -8.853 1.00 0.00 C ATOM 206 C GLU A 17 5.979 -0.923 -7.916 1.00 0.00 C ATOM 207 O GLU A 17 7.067 -1.491 -8.018 1.00 0.00 O ATOM 208 CB GLU A 17 5.681 1.554 -8.105 1.00 0.00 C ATOM 209 CG GLU A 17 5.477 2.767 -8.998 1.00 0.00 C ATOM 210 CD GLU A 17 6.560 2.903 -10.052 1.00 0.00 C ATOM 211 OE1 GLU A 17 7.753 2.836 -9.690 1.00 0.00 O ATOM 212 OE2 GLU A 17 6.213 3.078 -11.239 1.00 0.00 O ATOM 0 H GLU A 17 3.537 0.573 -8.943 1.00 0.00 H new ATOM 0 HA GLU A 17 6.310 0.238 -9.682 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.928 1.563 -7.317 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.653 1.631 -7.618 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.506 2.694 -9.487 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.458 3.667 -8.384 1.00 0.00 H new ATOM 219 N CYS A 18 5.072 -1.255 -7.004 1.00 0.00 N ATOM 220 CA CYS A 18 5.307 -2.330 -6.048 1.00 0.00 C ATOM 221 C CYS A 18 4.404 -3.525 -6.340 1.00 0.00 C ATOM 222 O CYS A 18 4.836 -4.675 -6.266 1.00 0.00 O ATOM 223 CB CYS A 18 5.068 -1.833 -4.620 1.00 0.00 C ATOM 224 SG CYS A 18 3.411 -1.128 -4.347 1.00 0.00 S ATOM 0 H CYS A 18 4.167 -0.795 -6.907 1.00 0.00 H new ATOM 0 HA CYS A 18 6.345 -2.649 -6.146 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.217 -2.662 -3.928 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.817 -1.078 -4.379 1.00 0.00 H new ATOM 229 N GLY A 19 3.148 -3.243 -6.672 1.00 0.00 N ATOM 230 CA GLY A 19 2.204 -4.304 -6.970 1.00 0.00 C ATOM 231 C GLY A 19 1.174 -4.489 -5.873 1.00 0.00 C ATOM 232 O GLY A 19 0.614 -5.574 -5.713 1.00 0.00 O ATOM 0 H GLY A 19 2.767 -2.299 -6.740 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.695 -4.081 -7.908 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.746 -5.238 -7.116 1.00 0.00 H new ATOM 236 N LYS A 20 0.923 -3.428 -5.114 1.00 0.00 N ATOM 237 CA LYS A 20 -0.046 -3.477 -4.026 1.00 0.00 C ATOM 238 C LYS A 20 -1.444 -3.780 -4.556 1.00 0.00 C ATOM 239 O LYS A 20 -1.634 -3.981 -5.754 1.00 0.00 O ATOM 240 CB LYS A 20 -0.054 -2.150 -3.263 1.00 0.00 C ATOM 241 CG LYS A 20 0.933 -2.105 -2.110 1.00 0.00 C ATOM 242 CD LYS A 20 0.464 -2.955 -0.941 1.00 0.00 C ATOM 243 CE LYS A 20 1.625 -3.363 -0.047 1.00 0.00 C ATOM 244 NZ LYS A 20 1.177 -3.666 1.340 1.00 0.00 N ATOM 0 H LYS A 20 1.378 -2.523 -5.233 1.00 0.00 H new ATOM 0 HA LYS A 20 0.247 -4.278 -3.347 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.173 -1.340 -3.957 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.058 -1.968 -2.878 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.907 -2.457 -2.450 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.064 -1.074 -1.782 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.269 -2.399 -0.356 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.038 -3.847 -1.316 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.118 -4.239 -0.469 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.364 -2.562 -0.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.997 -3.940 1.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.729 -2.823 1.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.491 -4.447 1.320 1.00 0.00 H new ATOM 258 N GLY A 21 -2.420 -3.809 -3.653 1.00 0.00 N ATOM 259 CA GLY A 21 -3.788 -4.087 -4.050 1.00 0.00 C ATOM 260 C GLY A 21 -4.797 -3.282 -3.255 1.00 0.00 C ATOM 261 O GLY A 21 -4.835 -3.361 -2.027 1.00 0.00 O ATOM 0 H GLY A 21 -2.288 -3.645 -2.655 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.907 -3.867 -5.111 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.992 -5.150 -3.920 1.00 0.00 H new ATOM 265 N TYR A 22 -5.615 -2.504 -3.955 1.00 0.00 N ATOM 266 CA TYR A 22 -6.626 -1.678 -3.307 1.00 0.00 C ATOM 267 C TYR A 22 -7.987 -1.860 -3.972 1.00 0.00 C ATOM 268 O TYR A 22 -8.142 -1.629 -5.171 1.00 0.00 O ATOM 269 CB TYR A 22 -6.217 -0.205 -3.352 1.00 0.00 C ATOM 270 CG TYR A 22 -5.000 0.112 -2.512 1.00 0.00 C ATOM 271 CD1 TYR A 22 -3.719 -0.151 -2.983 1.00 0.00 C ATOM 272 CD2 TYR A 22 -5.131 0.675 -1.249 1.00 0.00 C ATOM 273 CE1 TYR A 22 -2.605 0.136 -2.218 1.00 0.00 C ATOM 274 CE2 TYR A 22 -4.022 0.967 -0.478 1.00 0.00 C ATOM 275 CZ TYR A 22 -2.761 0.695 -0.967 1.00 0.00 C ATOM 276 OH TYR A 22 -1.654 0.983 -0.203 1.00 0.00 O ATOM 0 H TYR A 22 -5.597 -2.428 -4.972 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.705 -1.995 -2.267 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.018 0.077 -4.386 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.053 0.406 -3.011 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.592 -0.587 -3.963 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -6.117 0.888 -0.863 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.617 -0.076 -2.598 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -4.142 1.406 0.502 1.00 0.00 H new ATOM 0 HH TYR A 22 -1.938 1.373 0.650 1.00 0.00 H new ATOM 286 N LYS A 23 -8.972 -2.275 -3.183 1.00 0.00 N ATOM 287 CA LYS A 23 -10.322 -2.488 -3.692 1.00 0.00 C ATOM 288 C LYS A 23 -10.885 -1.204 -4.292 1.00 0.00 C ATOM 289 O LYS A 23 -11.667 -1.243 -5.243 1.00 0.00 O ATOM 290 CB LYS A 23 -11.239 -2.984 -2.572 1.00 0.00 C ATOM 291 CG LYS A 23 -12.380 -3.859 -3.063 1.00 0.00 C ATOM 292 CD LYS A 23 -13.573 -3.025 -3.500 1.00 0.00 C ATOM 293 CE LYS A 23 -14.484 -2.698 -2.327 1.00 0.00 C ATOM 294 NZ LYS A 23 -15.546 -1.724 -2.704 1.00 0.00 N ATOM 0 H LYS A 23 -8.861 -2.471 -2.188 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.273 -3.244 -4.475 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.646 -3.546 -1.850 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.652 -2.124 -2.045 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -12.037 -4.471 -3.897 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.683 -4.542 -2.270 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -13.223 -2.100 -3.959 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -14.137 -3.565 -4.260 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -14.946 -3.614 -1.959 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -13.890 -2.290 -1.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -16.146 -1.527 -1.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -15.106 -0.840 -3.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -16.129 -2.124 -3.467 1.00 0.00 H new ATOM 308 N ARG A 24 -10.483 -0.068 -3.733 1.00 0.00 N ATOM 309 CA ARG A 24 -10.947 1.228 -4.213 1.00 0.00 C ATOM 310 C ARG A 24 -9.854 1.938 -5.007 1.00 0.00 C ATOM 311 O ARG A 24 -8.918 2.493 -4.432 1.00 0.00 O ATOM 312 CB ARG A 24 -11.390 2.103 -3.039 1.00 0.00 C ATOM 313 CG ARG A 24 -11.602 3.561 -3.412 1.00 0.00 C ATOM 314 CD ARG A 24 -13.000 3.797 -3.963 1.00 0.00 C ATOM 315 NE ARG A 24 -13.318 5.220 -4.056 1.00 0.00 N ATOM 316 CZ ARG A 24 -14.433 5.689 -4.605 1.00 0.00 C ATOM 317 NH1 ARG A 24 -15.332 4.852 -5.107 1.00 0.00 N ATOM 318 NH2 ARG A 24 -14.652 6.997 -4.652 1.00 0.00 N ATOM 0 H ARG A 24 -9.836 -0.019 -2.946 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.799 1.059 -4.872 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.317 1.703 -2.629 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.641 2.044 -2.250 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.445 4.189 -2.535 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.862 3.859 -4.155 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.082 3.342 -4.950 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -13.731 3.303 -3.322 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.647 5.890 -3.679 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -15.168 3.846 -5.072 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -16.187 5.215 -5.528 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.964 7.644 -4.266 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.509 7.356 -5.074 1.00 0.00 H new ATOM 332 N ARG A 25 -9.979 1.914 -6.329 1.00 0.00 N ATOM 333 CA ARG A 25 -9.001 2.553 -7.201 1.00 0.00 C ATOM 334 C ARG A 25 -8.528 3.877 -6.609 1.00 0.00 C ATOM 335 O ARG A 25 -7.344 4.211 -6.675 1.00 0.00 O ATOM 336 CB ARG A 25 -9.600 2.788 -8.589 1.00 0.00 C ATOM 337 CG ARG A 25 -8.625 3.407 -9.577 1.00 0.00 C ATOM 338 CD ARG A 25 -9.227 3.502 -10.970 1.00 0.00 C ATOM 339 NE ARG A 25 -10.145 4.631 -11.093 1.00 0.00 N ATOM 340 CZ ARG A 25 -11.082 4.718 -12.031 1.00 0.00 C ATOM 341 NH1 ARG A 25 -11.225 3.746 -12.921 1.00 0.00 N ATOM 342 NH2 ARG A 25 -11.879 5.778 -12.078 1.00 0.00 N ATOM 0 H ARG A 25 -10.748 1.459 -6.820 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.142 1.887 -7.291 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.954 1.838 -8.988 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.470 3.438 -8.495 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.340 4.402 -9.234 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.714 2.810 -9.613 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.428 3.603 -11.704 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.756 2.577 -11.200 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.062 5.395 -10.422 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.615 2.929 -12.887 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -11.945 3.815 -13.640 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.773 6.527 -11.394 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.598 5.844 -12.798 1.00 0.00 H new ATOM 356 N LEU A 26 -9.460 4.627 -6.031 1.00 0.00 N ATOM 357 CA LEU A 26 -9.138 5.915 -5.427 1.00 0.00 C ATOM 358 C LEU A 26 -8.054 5.764 -4.365 1.00 0.00 C ATOM 359 O LEU A 26 -7.122 6.566 -4.297 1.00 0.00 O ATOM 360 CB LEU A 26 -10.391 6.537 -4.807 1.00 0.00 C ATOM 361 CG LEU A 26 -10.293 8.017 -4.435 1.00 0.00 C ATOM 362 CD1 LEU A 26 -9.335 8.212 -3.271 1.00 0.00 C ATOM 363 CD2 LEU A 26 -9.850 8.840 -5.636 1.00 0.00 C ATOM 0 H LEU A 26 -10.444 4.366 -5.968 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.763 6.572 -6.212 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -11.218 6.413 -5.506 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -10.646 5.974 -3.909 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.281 8.361 -4.128 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.278 9.271 -3.020 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -9.694 7.653 -2.407 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.345 7.851 -3.550 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -9.786 9.891 -5.353 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -8.873 8.494 -5.973 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -10.574 8.725 -6.443 1.00 0.00 H new ATOM 375 N ASP A 27 -8.180 4.730 -3.541 1.00 0.00 N ATOM 376 CA ASP A 27 -7.209 4.471 -2.485 1.00 0.00 C ATOM 377 C ASP A 27 -5.808 4.298 -3.065 1.00 0.00 C ATOM 378 O ASP A 27 -4.844 4.883 -2.570 1.00 0.00 O ATOM 379 CB ASP A 27 -7.604 3.223 -1.694 1.00 0.00 C ATOM 380 CG ASP A 27 -8.604 3.526 -0.595 1.00 0.00 C ATOM 381 OD1 ASP A 27 -9.385 4.487 -0.753 1.00 0.00 O ATOM 382 OD2 ASP A 27 -8.604 2.803 0.424 1.00 0.00 O ATOM 0 H ASP A 27 -8.945 4.057 -3.584 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.202 5.330 -1.814 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -8.029 2.485 -2.374 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.711 2.776 -1.256 1.00 0.00 H new ATOM 387 N LEU A 28 -5.704 3.491 -4.115 1.00 0.00 N ATOM 388 CA LEU A 28 -4.421 3.239 -4.762 1.00 0.00 C ATOM 389 C LEU A 28 -3.868 4.516 -5.388 1.00 0.00 C ATOM 390 O LEU A 28 -2.700 4.857 -5.198 1.00 0.00 O ATOM 391 CB LEU A 28 -4.571 2.156 -5.832 1.00 0.00 C ATOM 392 CG LEU A 28 -3.427 2.047 -6.841 1.00 0.00 C ATOM 393 CD1 LEU A 28 -2.374 1.066 -6.350 1.00 0.00 C ATOM 394 CD2 LEU A 28 -3.957 1.626 -8.204 1.00 0.00 C ATOM 0 H LEU A 28 -6.492 3.000 -4.537 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.719 2.895 -4.002 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.682 1.193 -5.333 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.496 2.340 -6.379 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.961 3.027 -6.941 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.568 1.001 -7.081 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.973 1.410 -5.397 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.825 0.082 -6.220 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.129 1.553 -8.910 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.448 0.657 -8.120 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.674 2.366 -8.560 1.00 0.00 H new ATOM 406 N ASP A 29 -4.714 5.218 -6.133 1.00 0.00 N ATOM 407 CA ASP A 29 -4.311 6.459 -6.785 1.00 0.00 C ATOM 408 C ASP A 29 -3.522 7.344 -5.826 1.00 0.00 C ATOM 409 O ASP A 29 -2.596 8.047 -6.233 1.00 0.00 O ATOM 410 CB ASP A 29 -5.539 7.211 -7.300 1.00 0.00 C ATOM 411 CG ASP A 29 -5.234 8.044 -8.529 1.00 0.00 C ATOM 412 OD1 ASP A 29 -4.069 8.466 -8.686 1.00 0.00 O ATOM 413 OD2 ASP A 29 -6.160 8.273 -9.335 1.00 0.00 O ATOM 0 H ASP A 29 -5.684 4.949 -6.301 1.00 0.00 H new ATOM 0 HA ASP A 29 -3.669 6.206 -7.629 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.327 6.496 -7.536 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -5.922 7.859 -6.511 1.00 0.00 H new ATOM 418 N PHE A 30 -3.894 7.306 -4.551 1.00 0.00 N ATOM 419 CA PHE A 30 -3.223 8.107 -3.534 1.00 0.00 C ATOM 420 C PHE A 30 -1.921 7.445 -3.093 1.00 0.00 C ATOM 421 O PHE A 30 -0.990 8.116 -2.646 1.00 0.00 O ATOM 422 CB PHE A 30 -4.140 8.310 -2.326 1.00 0.00 C ATOM 423 CG PHE A 30 -3.828 9.550 -1.538 1.00 0.00 C ATOM 424 CD1 PHE A 30 -2.677 9.628 -0.770 1.00 0.00 C ATOM 425 CD2 PHE A 30 -4.686 10.638 -1.565 1.00 0.00 C ATOM 426 CE1 PHE A 30 -2.388 10.768 -0.044 1.00 0.00 C ATOM 427 CE2 PHE A 30 -4.401 11.780 -0.842 1.00 0.00 C ATOM 428 CZ PHE A 30 -3.251 11.845 -0.080 1.00 0.00 C ATOM 0 H PHE A 30 -4.657 6.729 -4.197 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.988 9.078 -3.969 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.174 8.357 -2.669 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.061 7.443 -1.670 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.998 8.789 -0.738 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.588 10.592 -2.158 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.488 10.816 0.551 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.077 12.622 -0.873 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.027 12.737 0.487 1.00 0.00 H new ATOM 438 N HIS A 31 -1.863 6.123 -3.221 1.00 0.00 N ATOM 439 CA HIS A 31 -0.675 5.369 -2.836 1.00 0.00 C ATOM 440 C HIS A 31 0.474 5.634 -3.803 1.00 0.00 C ATOM 441 O HIS A 31 1.606 5.877 -3.385 1.00 0.00 O ATOM 442 CB HIS A 31 -0.987 3.872 -2.794 1.00 0.00 C ATOM 443 CG HIS A 31 0.204 3.005 -3.061 1.00 0.00 C ATOM 444 ND1 HIS A 31 1.087 2.615 -2.076 1.00 0.00 N ATOM 445 CD2 HIS A 31 0.655 2.450 -4.210 1.00 0.00 C ATOM 446 CE1 HIS A 31 2.030 1.859 -2.608 1.00 0.00 C ATOM 447 NE2 HIS A 31 1.791 1.743 -3.902 1.00 0.00 N ATOM 0 H HIS A 31 -2.624 5.552 -3.588 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.373 5.698 -1.842 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.396 3.622 -1.815 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.760 3.650 -3.529 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.022 2.871 -1.091 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.205 2.545 -5.187 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.856 1.412 -2.076 1.00 0.00 H new ATOM 455 N GLN A 32 0.175 5.584 -5.097 1.00 0.00 N ATOM 456 CA GLN A 32 1.185 5.818 -6.123 1.00 0.00 C ATOM 457 C GLN A 32 1.994 7.073 -5.815 1.00 0.00 C ATOM 458 O GLN A 32 3.114 7.236 -6.299 1.00 0.00 O ATOM 459 CB GLN A 32 0.525 5.946 -7.498 1.00 0.00 C ATOM 460 CG GLN A 32 0.040 4.622 -8.066 1.00 0.00 C ATOM 461 CD GLN A 32 -0.999 4.800 -9.155 1.00 0.00 C ATOM 462 OE1 GLN A 32 -1.908 3.839 -9.270 1.00 0.00 O flip ATOM 463 NE2 GLN A 32 -0.984 5.790 -9.887 1.00 0.00 N flip ATOM 0 H GLN A 32 -0.757 5.384 -5.460 1.00 0.00 H new ATOM 0 HA GLN A 32 1.863 4.965 -6.131 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.320 6.631 -7.424 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.237 6.391 -8.193 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.890 4.070 -8.467 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.382 4.019 -7.262 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.267 6.505 -9.764 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.689 5.895 -10.617 1.00 0.00 H new ATOM 472 N ARG A 33 1.419 7.958 -5.008 1.00 0.00 N ATOM 473 CA ARG A 33 2.086 9.200 -4.637 1.00 0.00 C ATOM 474 C ARG A 33 3.431 8.918 -3.973 1.00 0.00 C ATOM 475 O ARG A 33 4.410 9.627 -4.204 1.00 0.00 O ATOM 476 CB ARG A 33 1.201 10.018 -3.694 1.00 0.00 C ATOM 477 CG ARG A 33 -0.087 10.505 -4.336 1.00 0.00 C ATOM 478 CD ARG A 33 -0.696 11.660 -3.558 1.00 0.00 C ATOM 479 NE ARG A 33 -2.028 12.007 -4.045 1.00 0.00 N ATOM 480 CZ ARG A 33 -2.699 13.083 -3.649 1.00 0.00 C ATOM 481 NH1 ARG A 33 -2.164 13.912 -2.763 1.00 0.00 N ATOM 482 NH2 ARG A 33 -3.907 13.331 -4.138 1.00 0.00 N ATOM 0 H ARG A 33 0.493 7.838 -4.598 1.00 0.00 H new ATOM 0 HA ARG A 33 2.263 9.774 -5.547 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.956 9.411 -2.822 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.766 10.878 -3.335 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.112 10.820 -5.360 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.802 9.684 -4.389 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.754 11.395 -2.502 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.045 12.531 -3.633 1.00 0.00 H new ATOM 0 HE ARG A 33 -2.468 11.389 -4.727 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.236 13.724 -2.384 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.681 14.738 -2.460 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.322 12.695 -4.819 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.421 14.158 -3.833 1.00 0.00 H new ATOM 496 N VAL A 34 3.470 7.878 -3.146 1.00 0.00 N ATOM 497 CA VAL A 34 4.694 7.501 -2.449 1.00 0.00 C ATOM 498 C VAL A 34 5.790 7.112 -3.435 1.00 0.00 C ATOM 499 O VAL A 34 6.972 7.096 -3.090 1.00 0.00 O ATOM 500 CB VAL A 34 4.450 6.328 -1.481 1.00 0.00 C ATOM 501 CG1 VAL A 34 3.501 6.744 -0.367 1.00 0.00 C ATOM 502 CG2 VAL A 34 3.907 5.122 -2.232 1.00 0.00 C ATOM 0 H VAL A 34 2.668 7.282 -2.942 1.00 0.00 H new ATOM 0 HA VAL A 34 5.015 8.373 -1.878 1.00 0.00 H new ATOM 0 HB VAL A 34 5.402 6.048 -1.030 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.340 5.903 0.307 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.934 7.576 0.188 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.548 7.052 -0.797 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.740 4.303 -1.533 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.965 5.386 -2.712 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.626 4.811 -2.990 1.00 0.00 H new ATOM 512 N HIS A 35 5.390 6.800 -4.663 1.00 0.00 N ATOM 513 CA HIS A 35 6.339 6.412 -5.701 1.00 0.00 C ATOM 514 C HIS A 35 6.774 7.623 -6.520 1.00 0.00 C ATOM 515 O HIS A 35 7.938 7.740 -6.907 1.00 0.00 O ATOM 516 CB HIS A 35 5.721 5.356 -6.618 1.00 0.00 C ATOM 517 CG HIS A 35 5.522 4.029 -5.955 1.00 0.00 C ATOM 518 ND1 HIS A 35 6.565 3.191 -5.620 1.00 0.00 N ATOM 519 CD2 HIS A 35 4.392 3.396 -5.563 1.00 0.00 C ATOM 520 CE1 HIS A 35 6.084 2.099 -5.052 1.00 0.00 C ATOM 521 NE2 HIS A 35 4.768 2.199 -5.005 1.00 0.00 N ATOM 0 H HIS A 35 4.416 6.808 -4.964 1.00 0.00 H new ATOM 0 HA HIS A 35 7.219 5.990 -5.215 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.759 5.719 -6.980 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.361 5.225 -7.490 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.553 3.384 -5.785 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.382 3.764 -5.669 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.668 1.266 -4.688 1.00 0.00 H new ATOM 529 N THR A 36 5.832 8.524 -6.781 1.00 0.00 N ATOM 530 CA THR A 36 6.117 9.725 -7.556 1.00 0.00 C ATOM 531 C THR A 36 6.922 10.729 -6.738 1.00 0.00 C ATOM 532 O THR A 36 7.695 11.513 -7.286 1.00 0.00 O ATOM 533 CB THR A 36 4.821 10.400 -8.043 1.00 0.00 C ATOM 534 OG1 THR A 36 4.001 10.753 -6.923 1.00 0.00 O ATOM 535 CG2 THR A 36 4.047 9.478 -8.973 1.00 0.00 C ATOM 0 H THR A 36 4.865 8.445 -6.467 1.00 0.00 H new ATOM 0 HA THR A 36 6.702 9.412 -8.421 1.00 0.00 H new ATOM 0 HB THR A 36 5.092 11.301 -8.593 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.346 10.318 -6.115 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.136 9.976 -9.304 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.662 9.235 -9.839 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.787 8.561 -8.443 1.00 0.00 H new ATOM 543 N GLY A 37 6.736 10.697 -5.422 1.00 0.00 N ATOM 544 CA GLY A 37 7.453 11.609 -4.549 1.00 0.00 C ATOM 545 C GLY A 37 8.952 11.571 -4.777 1.00 0.00 C ATOM 546 O GLY A 37 9.611 12.610 -4.779 1.00 0.00 O ATOM 0 H GLY A 37 6.102 10.056 -4.945 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.089 12.624 -4.711 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.240 11.356 -3.510 1.00 0.00 H new ATOM 550 N GLU A 38 9.490 10.371 -4.969 1.00 0.00 N ATOM 551 CA GLU A 38 10.921 10.204 -5.196 1.00 0.00 C ATOM 552 C GLU A 38 11.260 10.372 -6.674 1.00 0.00 C ATOM 553 O GLU A 38 10.702 9.687 -7.533 1.00 0.00 O ATOM 554 CB GLU A 38 11.380 8.828 -4.709 1.00 0.00 C ATOM 555 CG GLU A 38 12.876 8.738 -4.460 1.00 0.00 C ATOM 556 CD GLU A 38 13.281 7.431 -3.808 1.00 0.00 C ATOM 557 OE1 GLU A 38 13.117 6.372 -4.448 1.00 0.00 O ATOM 558 OE2 GLU A 38 13.764 7.468 -2.656 1.00 0.00 O ATOM 0 H GLU A 38 8.958 9.501 -4.972 1.00 0.00 H new ATOM 0 HA GLU A 38 11.445 10.975 -4.631 1.00 0.00 H new ATOM 0 HB2 GLU A 38 10.852 8.583 -3.788 1.00 0.00 H new ATOM 0 HB3 GLU A 38 11.097 8.078 -5.447 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.405 8.847 -5.407 1.00 0.00 H new ATOM 0 HG3 GLU A 38 13.185 9.568 -3.825 1.00 0.00 H new ATOM 565 N LYS A 39 12.178 11.287 -6.965 1.00 0.00 N ATOM 566 CA LYS A 39 12.593 11.546 -8.338 1.00 0.00 C ATOM 567 C LYS A 39 13.537 10.456 -8.836 1.00 0.00 C ATOM 568 O LYS A 39 14.655 10.314 -8.340 1.00 0.00 O ATOM 569 CB LYS A 39 13.278 12.911 -8.437 1.00 0.00 C ATOM 570 CG LYS A 39 13.409 13.425 -9.860 1.00 0.00 C ATOM 571 CD LYS A 39 14.584 14.378 -10.003 1.00 0.00 C ATOM 572 CE LYS A 39 15.910 13.632 -10.002 1.00 0.00 C ATOM 573 NZ LYS A 39 16.131 12.892 -11.276 1.00 0.00 N ATOM 0 H LYS A 39 12.649 11.862 -6.267 1.00 0.00 H new ATOM 0 HA LYS A 39 11.702 11.546 -8.966 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.714 13.635 -7.849 1.00 0.00 H new ATOM 0 HB3 LYS A 39 14.270 12.843 -7.992 1.00 0.00 H new ATOM 0 HG2 LYS A 39 13.537 12.584 -10.541 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.490 13.933 -10.150 1.00 0.00 H new ATOM 0 HD2 LYS A 39 14.484 14.944 -10.929 1.00 0.00 H new ATOM 0 HD3 LYS A 39 14.570 15.099 -9.186 1.00 0.00 H new ATOM 0 HE2 LYS A 39 16.725 14.339 -9.847 1.00 0.00 H new ATOM 0 HE3 LYS A 39 15.932 12.932 -9.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 17.137 12.641 -11.362 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 15.557 12.025 -11.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 15.854 13.492 -12.079 1.00 0.00 H new ATOM 587 N LEU A 40 13.079 9.688 -9.819 1.00 0.00 N ATOM 588 CA LEU A 40 13.883 8.611 -10.385 1.00 0.00 C ATOM 589 C LEU A 40 14.942 9.162 -11.335 1.00 0.00 C ATOM 590 O LEU A 40 14.720 10.165 -12.014 1.00 0.00 O ATOM 591 CB LEU A 40 12.988 7.615 -11.125 1.00 0.00 C ATOM 592 CG LEU A 40 11.967 6.865 -10.268 1.00 0.00 C ATOM 593 CD1 LEU A 40 10.667 7.649 -10.179 1.00 0.00 C ATOM 594 CD2 LEU A 40 11.716 5.474 -10.832 1.00 0.00 C ATOM 0 H LEU A 40 12.156 9.791 -10.240 1.00 0.00 H new ATOM 0 HA LEU A 40 14.387 8.099 -9.566 1.00 0.00 H new ATOM 0 HB2 LEU A 40 12.452 8.151 -11.908 1.00 0.00 H new ATOM 0 HB3 LEU A 40 13.625 6.882 -11.620 1.00 0.00 H new ATOM 0 HG LEU A 40 12.373 6.759 -9.262 1.00 0.00 H new ATOM 0 HD11 LEU A 40 9.952 7.100 -9.566 1.00 0.00 H new ATOM 0 HD12 LEU A 40 10.859 8.623 -9.729 1.00 0.00 H new ATOM 0 HD13 LEU A 40 10.256 7.787 -11.179 1.00 0.00 H new ATOM 0 HD21 LEU A 40 10.987 4.955 -10.210 1.00 0.00 H new ATOM 0 HD22 LEU A 40 11.331 5.557 -11.848 1.00 0.00 H new ATOM 0 HD23 LEU A 40 12.650 4.912 -10.843 1.00 0.00 H new ATOM 606 N SER A 41 16.094 8.500 -11.378 1.00 0.00 N ATOM 607 CA SER A 41 17.188 8.925 -12.243 1.00 0.00 C ATOM 608 C SER A 41 16.783 8.842 -13.711 1.00 0.00 C ATOM 609 O SER A 41 16.989 7.822 -14.367 1.00 0.00 O ATOM 610 CB SER A 41 18.427 8.062 -11.994 1.00 0.00 C ATOM 611 OG SER A 41 19.440 8.338 -12.946 1.00 0.00 O ATOM 0 H SER A 41 16.294 7.667 -10.824 1.00 0.00 H new ATOM 0 HA SER A 41 17.423 9.963 -12.007 1.00 0.00 H new ATOM 0 HB2 SER A 41 18.807 8.247 -10.989 1.00 0.00 H new ATOM 0 HB3 SER A 41 18.155 7.007 -12.043 1.00 0.00 H new ATOM 0 HG SER A 41 20.221 7.775 -12.765 1.00 0.00 H new ATOM 617 N GLY A 42 16.204 9.926 -14.221 1.00 0.00 N ATOM 618 CA GLY A 42 15.779 9.956 -15.608 1.00 0.00 C ATOM 619 C GLY A 42 14.380 10.516 -15.773 1.00 0.00 C ATOM 620 O GLY A 42 13.493 10.280 -14.953 1.00 0.00 O ATOM 0 H GLY A 42 16.022 10.783 -13.698 1.00 0.00 H new ATOM 0 HA2 GLY A 42 16.479 10.559 -16.186 1.00 0.00 H new ATOM 0 HA3 GLY A 42 15.814 8.946 -16.017 1.00 0.00 H new ATOM 624 N PRO A 43 14.168 11.279 -16.856 1.00 0.00 N ATOM 625 CA PRO A 43 12.869 11.891 -17.151 1.00 0.00 C ATOM 626 C PRO A 43 11.820 10.860 -17.551 1.00 0.00 C ATOM 627 O PRO A 43 10.636 11.178 -17.669 1.00 0.00 O ATOM 628 CB PRO A 43 13.175 12.826 -18.324 1.00 0.00 C ATOM 629 CG PRO A 43 14.374 12.231 -18.979 1.00 0.00 C ATOM 630 CD PRO A 43 15.180 11.603 -17.876 1.00 0.00 C ATOM 0 HA PRO A 43 12.451 12.399 -16.282 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.334 12.883 -19.015 1.00 0.00 H new ATOM 0 HB3 PRO A 43 13.374 13.841 -17.980 1.00 0.00 H new ATOM 0 HG2 PRO A 43 14.084 11.488 -19.722 1.00 0.00 H new ATOM 0 HG3 PRO A 43 14.953 12.994 -19.500 1.00 0.00 H new ATOM 0 HD2 PRO A 43 15.704 10.711 -18.219 1.00 0.00 H new ATOM 0 HD3 PRO A 43 15.935 12.288 -17.490 1.00 0.00 H new ATOM 638 N SER A 44 12.261 9.624 -17.759 1.00 0.00 N ATOM 639 CA SER A 44 11.360 8.546 -18.150 1.00 0.00 C ATOM 640 C SER A 44 10.560 8.045 -16.951 1.00 0.00 C ATOM 641 O SER A 44 10.903 7.034 -16.340 1.00 0.00 O ATOM 642 CB SER A 44 12.150 7.391 -18.768 1.00 0.00 C ATOM 643 OG SER A 44 13.006 6.790 -17.812 1.00 0.00 O ATOM 0 H SER A 44 13.237 9.344 -17.663 1.00 0.00 H new ATOM 0 HA SER A 44 10.664 8.939 -18.891 1.00 0.00 H new ATOM 0 HB2 SER A 44 11.461 6.645 -19.163 1.00 0.00 H new ATOM 0 HB3 SER A 44 12.739 7.758 -19.609 1.00 0.00 H new ATOM 0 HG SER A 44 12.489 6.552 -17.014 1.00 0.00 H new ATOM 649 N SER A 45 9.490 8.762 -16.621 1.00 0.00 N ATOM 650 CA SER A 45 8.642 8.394 -15.494 1.00 0.00 C ATOM 651 C SER A 45 7.422 9.308 -15.410 1.00 0.00 C ATOM 652 O SER A 45 7.482 10.478 -15.785 1.00 0.00 O ATOM 653 CB SER A 45 9.435 8.464 -14.187 1.00 0.00 C ATOM 654 OG SER A 45 8.599 8.219 -13.070 1.00 0.00 O ATOM 0 H SER A 45 9.190 9.601 -17.118 1.00 0.00 H new ATOM 0 HA SER A 45 8.299 7.371 -15.649 1.00 0.00 H new ATOM 0 HB2 SER A 45 10.243 7.732 -14.208 1.00 0.00 H new ATOM 0 HB3 SER A 45 9.897 9.446 -14.091 1.00 0.00 H new ATOM 0 HG SER A 45 8.733 8.922 -12.401 1.00 0.00 H new ATOM 660 N GLY A 46 6.315 8.763 -14.916 1.00 0.00 N ATOM 661 CA GLY A 46 5.097 9.541 -14.792 1.00 0.00 C ATOM 662 C GLY A 46 5.230 10.672 -13.791 1.00 0.00 C ATOM 663 O GLY A 46 4.215 11.139 -13.277 1.00 0.00 O ATOM 0 H GLY A 46 6.240 7.796 -14.599 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.831 9.952 -15.766 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.280 8.886 -14.489 1.00 0.00 H new TER 667 GLY A 46 HETATM 668 ZN ZN A 201 3.227 1.102 -5.161 1.00 0.00 ZN