USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 316 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+ -102:sc= 0.0207 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.0341 USER MOD Single : A 14 LYS NZ :NH3+ 142:sc= 0.242 (180deg=0) USER MOD Single : A 16 SER OG : rot -55:sc= 0.706 USER MOD Single : A 20 LYS NZ :NH3+ 179:sc= 0.129 (180deg=0.128) USER MOD Single : A 23 HIS :FLIP no HD1:sc= -0.442 F(o=-1.3,f=-0.44) USER MOD Single : A 25 HIS :FLIP no HE2:sc= 0.173 F(o=-1.3,f=0.17) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot 41:sc= 1.21 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot -59:sc= 0.102 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 0.943 -30.463 6.413 1.00 0.00 N ATOM 2 CA GLY A 1 0.464 -29.230 7.010 1.00 0.00 C ATOM 3 C GLY A 1 1.541 -28.165 7.084 1.00 0.00 C ATOM 4 O GLY A 1 2.718 -28.475 7.266 1.00 0.00 O ATOM 0 H1 GLY A 1 0.616 -30.521 5.427 1.00 0.00 H new ATOM 0 H2 GLY A 1 1.983 -30.478 6.435 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.574 -31.274 6.949 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.377 -28.852 6.429 1.00 0.00 H new ATOM 0 HA3 GLY A 1 0.092 -29.436 8.013 1.00 0.00 H new ATOM 8 N SER A 2 1.137 -26.907 6.941 1.00 0.00 N ATOM 9 CA SER A 2 2.077 -25.793 6.987 1.00 0.00 C ATOM 10 C SER A 2 1.539 -24.665 7.862 1.00 0.00 C ATOM 11 O SER A 2 0.550 -24.016 7.520 1.00 0.00 O ATOM 12 CB SER A 2 2.352 -25.272 5.575 1.00 0.00 C ATOM 13 OG SER A 2 3.363 -24.279 5.586 1.00 0.00 O ATOM 0 H SER A 2 0.166 -26.634 6.792 1.00 0.00 H new ATOM 0 HA SER A 2 3.009 -26.153 7.421 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.656 -26.098 4.932 1.00 0.00 H new ATOM 0 HB3 SER A 2 1.437 -24.859 5.152 1.00 0.00 H new ATOM 0 HG SER A 2 3.522 -23.963 4.672 1.00 0.00 H new ATOM 19 N SER A 3 2.199 -24.436 8.993 1.00 0.00 N ATOM 20 CA SER A 3 1.786 -23.389 9.921 1.00 0.00 C ATOM 21 C SER A 3 2.175 -22.012 9.393 1.00 0.00 C ATOM 22 O SER A 3 3.200 -21.453 9.781 1.00 0.00 O ATOM 23 CB SER A 3 2.417 -23.618 11.295 1.00 0.00 C ATOM 24 OG SER A 3 2.160 -22.528 12.163 1.00 0.00 O ATOM 0 H SER A 3 3.022 -24.961 9.289 1.00 0.00 H new ATOM 0 HA SER A 3 0.701 -23.429 10.017 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.022 -24.535 11.732 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.493 -23.754 11.186 1.00 0.00 H new ATOM 0 HG SER A 3 2.573 -22.700 13.035 1.00 0.00 H new ATOM 30 N GLY A 4 1.348 -21.470 8.504 1.00 0.00 N ATOM 31 CA GLY A 4 1.622 -20.162 7.937 1.00 0.00 C ATOM 32 C GLY A 4 0.491 -19.180 8.171 1.00 0.00 C ATOM 33 O GLY A 4 -0.522 -19.523 8.781 1.00 0.00 O ATOM 0 H GLY A 4 0.494 -21.913 8.166 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.539 -19.766 8.373 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.796 -20.263 6.866 1.00 0.00 H new ATOM 37 N SER A 5 0.663 -17.955 7.685 1.00 0.00 N ATOM 38 CA SER A 5 -0.349 -16.918 7.849 1.00 0.00 C ATOM 39 C SER A 5 -0.394 -16.005 6.628 1.00 0.00 C ATOM 40 O SER A 5 0.633 -15.721 6.013 1.00 0.00 O ATOM 41 CB SER A 5 -0.065 -16.094 9.106 1.00 0.00 C ATOM 42 OG SER A 5 -0.999 -15.037 9.244 1.00 0.00 O ATOM 0 H SER A 5 1.494 -17.656 7.174 1.00 0.00 H new ATOM 0 HA SER A 5 -1.319 -17.404 7.953 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.107 -16.738 9.984 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.945 -15.687 9.058 1.00 0.00 H new ATOM 0 HG SER A 5 -0.797 -14.526 10.056 1.00 0.00 H new ATOM 48 N SER A 6 -1.594 -15.549 6.282 1.00 0.00 N ATOM 49 CA SER A 6 -1.776 -14.671 5.132 1.00 0.00 C ATOM 50 C SER A 6 -2.164 -13.265 5.578 1.00 0.00 C ATOM 51 O SER A 6 -2.822 -13.086 6.602 1.00 0.00 O ATOM 52 CB SER A 6 -2.848 -15.236 4.197 1.00 0.00 C ATOM 53 OG SER A 6 -2.634 -14.812 2.862 1.00 0.00 O ATOM 0 H SER A 6 -2.454 -15.773 6.782 1.00 0.00 H new ATOM 0 HA SER A 6 -0.829 -14.615 4.595 1.00 0.00 H new ATOM 0 HB2 SER A 6 -2.837 -16.325 4.242 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.834 -14.913 4.531 1.00 0.00 H new ATOM 0 HG SER A 6 -3.331 -15.187 2.284 1.00 0.00 H new ATOM 59 N GLY A 7 -1.750 -12.269 4.801 1.00 0.00 N ATOM 60 CA GLY A 7 -2.063 -10.891 5.131 1.00 0.00 C ATOM 61 C GLY A 7 -2.910 -10.218 4.070 1.00 0.00 C ATOM 62 O GLY A 7 -2.408 -9.417 3.281 1.00 0.00 O ATOM 0 H GLY A 7 -1.203 -12.392 3.949 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.589 -10.860 6.085 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.136 -10.332 5.260 1.00 0.00 H new ATOM 66 N SER A 8 -4.198 -10.544 4.048 1.00 0.00 N ATOM 67 CA SER A 8 -5.116 -9.970 3.072 1.00 0.00 C ATOM 68 C SER A 8 -6.189 -9.132 3.761 1.00 0.00 C ATOM 69 O SER A 8 -6.921 -9.624 4.619 1.00 0.00 O ATOM 70 CB SER A 8 -5.772 -11.077 2.244 1.00 0.00 C ATOM 71 OG SER A 8 -4.797 -11.856 1.572 1.00 0.00 O ATOM 0 H SER A 8 -4.630 -11.203 4.696 1.00 0.00 H new ATOM 0 HA SER A 8 -4.543 -9.321 2.410 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.369 -11.717 2.894 1.00 0.00 H new ATOM 0 HB3 SER A 8 -6.454 -10.636 1.517 1.00 0.00 H new ATOM 0 HG SER A 8 -5.241 -12.558 1.051 1.00 0.00 H new ATOM 77 N GLY A 9 -6.275 -7.862 3.379 1.00 0.00 N ATOM 78 CA GLY A 9 -7.260 -6.975 3.970 1.00 0.00 C ATOM 79 C GLY A 9 -8.519 -6.866 3.133 1.00 0.00 C ATOM 80 O GLY A 9 -8.451 -6.640 1.925 1.00 0.00 O ATOM 0 H GLY A 9 -5.680 -7.431 2.671 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.519 -7.337 4.965 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.823 -5.984 4.095 1.00 0.00 H new ATOM 84 N GLU A 10 -9.671 -7.029 3.775 1.00 0.00 N ATOM 85 CA GLU A 10 -10.951 -6.950 3.080 1.00 0.00 C ATOM 86 C GLU A 10 -11.047 -5.667 2.260 1.00 0.00 C ATOM 87 O GLU A 10 -11.746 -5.613 1.248 1.00 0.00 O ATOM 88 CB GLU A 10 -12.106 -7.017 4.081 1.00 0.00 C ATOM 89 CG GLU A 10 -12.461 -8.431 4.507 1.00 0.00 C ATOM 90 CD GLU A 10 -13.291 -8.467 5.776 1.00 0.00 C ATOM 91 OE1 GLU A 10 -13.110 -7.572 6.628 1.00 0.00 O ATOM 92 OE2 GLU A 10 -14.121 -9.389 5.917 1.00 0.00 O ATOM 0 H GLU A 10 -9.745 -7.217 4.775 1.00 0.00 H new ATOM 0 HA GLU A 10 -11.019 -7.800 2.401 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.844 -6.435 4.965 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -12.985 -6.548 3.640 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -13.011 -8.921 3.704 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.545 -9.001 4.660 1.00 0.00 H new ATOM 99 N LYS A 11 -10.340 -4.634 2.706 1.00 0.00 N ATOM 100 CA LYS A 11 -10.343 -3.349 2.016 1.00 0.00 C ATOM 101 C LYS A 11 -9.841 -3.500 0.583 1.00 0.00 C ATOM 102 O LYS A 11 -8.963 -4.312 0.290 1.00 0.00 O ATOM 103 CB LYS A 11 -9.473 -2.340 2.768 1.00 0.00 C ATOM 104 CG LYS A 11 -10.228 -1.556 3.827 1.00 0.00 C ATOM 105 CD LYS A 11 -10.674 -2.451 4.972 1.00 0.00 C ATOM 106 CE LYS A 11 -9.613 -2.537 6.058 1.00 0.00 C ATOM 107 NZ LYS A 11 -9.770 -3.761 6.892 1.00 0.00 N ATOM 0 H LYS A 11 -9.757 -4.662 3.543 1.00 0.00 H new ATOM 0 HA LYS A 11 -11.369 -2.983 1.987 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.645 -2.868 3.240 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.039 -1.642 2.052 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.592 -0.759 4.213 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -11.098 -1.079 3.376 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.601 -2.065 5.397 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.889 -3.450 4.592 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -8.624 -2.534 5.600 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.672 -1.654 6.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -9.028 -3.782 7.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -10.704 -3.752 7.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.688 -4.605 6.289 1.00 0.00 H new ATOM 121 N PRO A 12 -10.410 -2.700 -0.331 1.00 0.00 N ATOM 122 CA PRO A 12 -10.034 -2.725 -1.748 1.00 0.00 C ATOM 123 C PRO A 12 -8.635 -2.168 -1.987 1.00 0.00 C ATOM 124 O PRO A 12 -7.812 -2.794 -2.655 1.00 0.00 O ATOM 125 CB PRO A 12 -11.086 -1.832 -2.410 1.00 0.00 C ATOM 126 CG PRO A 12 -11.540 -0.915 -1.327 1.00 0.00 C ATOM 127 CD PRO A 12 -11.463 -1.710 -0.053 1.00 0.00 C ATOM 0 HA PRO A 12 -10.006 -3.740 -2.144 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.664 -1.277 -3.248 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.915 -2.421 -2.803 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.906 -0.030 -1.274 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.557 -0.568 -1.510 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -11.207 -1.080 0.799 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -12.414 -2.189 0.179 1.00 0.00 H new ATOM 135 N TYR A 13 -8.372 -0.988 -1.436 1.00 0.00 N ATOM 136 CA TYR A 13 -7.073 -0.345 -1.591 1.00 0.00 C ATOM 137 C TYR A 13 -6.051 -0.941 -0.627 1.00 0.00 C ATOM 138 O TYR A 13 -6.261 -0.960 0.586 1.00 0.00 O ATOM 139 CB TYR A 13 -7.194 1.162 -1.355 1.00 0.00 C ATOM 140 CG TYR A 13 -8.338 1.802 -2.108 1.00 0.00 C ATOM 141 CD1 TYR A 13 -8.286 1.959 -3.488 1.00 0.00 C ATOM 142 CD2 TYR A 13 -9.471 2.251 -1.441 1.00 0.00 C ATOM 143 CE1 TYR A 13 -9.328 2.545 -4.181 1.00 0.00 C ATOM 144 CE2 TYR A 13 -10.519 2.836 -2.125 1.00 0.00 C ATOM 145 CZ TYR A 13 -10.443 2.981 -3.495 1.00 0.00 C ATOM 146 OH TYR A 13 -11.484 3.564 -4.180 1.00 0.00 O ATOM 0 H TYR A 13 -9.041 -0.458 -0.878 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.730 -0.520 -2.611 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.324 1.345 -0.288 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.262 1.644 -1.649 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.416 1.617 -4.028 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.534 2.141 -0.368 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.270 2.661 -5.253 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.393 3.178 -1.590 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.191 3.814 -3.549 1.00 0.00 H new ATOM 156 N LYS A 14 -4.943 -1.427 -1.176 1.00 0.00 N ATOM 157 CA LYS A 14 -3.886 -2.023 -0.368 1.00 0.00 C ATOM 158 C LYS A 14 -2.513 -1.552 -0.835 1.00 0.00 C ATOM 159 O LYS A 14 -2.020 -1.981 -1.879 1.00 0.00 O ATOM 160 CB LYS A 14 -3.964 -3.550 -0.435 1.00 0.00 C ATOM 161 CG LYS A 14 -2.867 -4.249 0.350 1.00 0.00 C ATOM 162 CD LYS A 14 -3.210 -4.342 1.827 1.00 0.00 C ATOM 163 CE LYS A 14 -2.243 -5.253 2.568 1.00 0.00 C ATOM 164 NZ LYS A 14 -2.384 -5.126 4.045 1.00 0.00 N ATOM 0 H LYS A 14 -4.754 -1.420 -2.178 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.028 -1.703 0.664 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.933 -3.873 -0.056 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.909 -3.863 -1.478 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.712 -5.250 -0.052 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.929 -3.708 0.227 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.186 -3.347 2.270 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.227 -4.718 1.942 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.420 -6.287 2.274 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -1.221 -5.010 2.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.272 -6.061 4.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.654 -4.481 4.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.325 -4.747 4.273 1.00 0.00 H new ATOM 178 N CYS A 15 -1.898 -0.669 -0.056 1.00 0.00 N ATOM 179 CA CYS A 15 -0.581 -0.140 -0.389 1.00 0.00 C ATOM 180 C CYS A 15 0.380 -1.267 -0.757 1.00 0.00 C ATOM 181 O CYS A 15 0.535 -2.233 -0.010 1.00 0.00 O ATOM 182 CB CYS A 15 -0.018 0.662 0.785 1.00 0.00 C ATOM 183 SG CYS A 15 1.730 1.136 0.593 1.00 0.00 S ATOM 0 H CYS A 15 -2.291 -0.304 0.812 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.689 0.519 -1.251 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.616 1.564 0.914 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.126 0.075 1.697 1.00 0.00 H new ATOM 188 N SER A 16 1.024 -1.135 -1.912 1.00 0.00 N ATOM 189 CA SER A 16 1.968 -2.143 -2.381 1.00 0.00 C ATOM 190 C SER A 16 3.406 -1.664 -2.208 1.00 0.00 C ATOM 191 O SER A 16 4.243 -1.850 -3.090 1.00 0.00 O ATOM 192 CB SER A 16 1.702 -2.477 -3.850 1.00 0.00 C ATOM 193 OG SER A 16 2.549 -3.522 -4.297 1.00 0.00 O ATOM 0 H SER A 16 0.909 -0.340 -2.541 1.00 0.00 H new ATOM 0 HA SER A 16 1.829 -3.042 -1.781 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.660 -2.770 -3.977 1.00 0.00 H new ATOM 0 HB3 SER A 16 1.860 -1.589 -4.462 1.00 0.00 H new ATOM 0 HG SER A 16 3.483 -3.282 -4.125 1.00 0.00 H new ATOM 199 N GLU A 17 3.683 -1.045 -1.064 1.00 0.00 N ATOM 200 CA GLU A 17 5.019 -0.538 -0.776 1.00 0.00 C ATOM 201 C GLU A 17 5.492 -1.001 0.599 1.00 0.00 C ATOM 202 O GLU A 17 6.665 -1.325 0.789 1.00 0.00 O ATOM 203 CB GLU A 17 5.034 0.991 -0.844 1.00 0.00 C ATOM 204 CG GLU A 17 4.954 1.537 -2.260 1.00 0.00 C ATOM 205 CD GLU A 17 6.309 1.610 -2.935 1.00 0.00 C ATOM 206 OE1 GLU A 17 7.331 1.611 -2.216 1.00 0.00 O ATOM 207 OE2 GLU A 17 6.349 1.667 -4.182 1.00 0.00 O ATOM 0 H GLU A 17 3.001 -0.883 -0.323 1.00 0.00 H new ATOM 0 HA GLU A 17 5.700 -0.935 -1.528 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.196 1.380 -0.265 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.945 1.359 -0.373 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.291 0.906 -2.852 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.510 2.532 -2.237 1.00 0.00 H new ATOM 214 N CYS A 18 4.571 -1.028 1.557 1.00 0.00 N ATOM 215 CA CYS A 18 4.891 -1.450 2.915 1.00 0.00 C ATOM 216 C CYS A 18 3.907 -2.510 3.402 1.00 0.00 C ATOM 217 O CYS A 18 4.296 -3.485 4.043 1.00 0.00 O ATOM 218 CB CYS A 18 4.874 -0.248 3.862 1.00 0.00 C ATOM 219 SG CYS A 18 3.271 0.615 3.938 1.00 0.00 S ATOM 0 H CYS A 18 3.596 -0.762 1.417 1.00 0.00 H new ATOM 0 HA CYS A 18 5.891 -1.884 2.908 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.142 -0.584 4.864 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.641 0.460 3.548 1.00 0.00 H new ATOM 224 N GLY A 19 2.629 -2.310 3.092 1.00 0.00 N ATOM 225 CA GLY A 19 1.609 -3.256 3.505 1.00 0.00 C ATOM 226 C GLY A 19 0.458 -2.588 4.230 1.00 0.00 C ATOM 227 O GLY A 19 -0.138 -3.171 5.135 1.00 0.00 O ATOM 0 H GLY A 19 2.282 -1.510 2.562 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.227 -3.780 2.629 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.057 -4.007 4.155 1.00 0.00 H new ATOM 231 N LYS A 20 0.145 -1.359 3.833 1.00 0.00 N ATOM 232 CA LYS A 20 -0.942 -0.608 4.451 1.00 0.00 C ATOM 233 C LYS A 20 -2.228 -0.750 3.644 1.00 0.00 C ATOM 234 O LYS A 20 -2.192 -1.007 2.441 1.00 0.00 O ATOM 235 CB LYS A 20 -0.564 0.870 4.573 1.00 0.00 C ATOM 236 CG LYS A 20 -1.335 1.608 5.653 1.00 0.00 C ATOM 237 CD LYS A 20 -0.640 1.510 7.000 1.00 0.00 C ATOM 238 CE LYS A 20 -1.570 1.902 8.138 1.00 0.00 C ATOM 239 NZ LYS A 20 -1.724 3.380 8.244 1.00 0.00 N ATOM 0 H LYS A 20 0.629 -0.862 3.086 1.00 0.00 H new ATOM 0 HA LYS A 20 -1.112 -1.016 5.447 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.503 0.947 4.783 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.737 1.361 3.615 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -1.442 2.656 5.373 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -2.341 1.195 5.730 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.285 0.491 7.154 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.237 2.158 7.006 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.547 1.445 7.982 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.181 1.509 9.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -2.378 3.606 9.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.798 3.813 8.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.104 3.754 7.351 1.00 0.00 H new ATOM 253 N ALA A 21 -3.363 -0.579 4.313 1.00 0.00 N ATOM 254 CA ALA A 21 -4.661 -0.685 3.657 1.00 0.00 C ATOM 255 C ALA A 21 -5.616 0.396 4.152 1.00 0.00 C ATOM 256 O ALA A 21 -5.633 0.728 5.337 1.00 0.00 O ATOM 257 CB ALA A 21 -5.258 -2.065 3.887 1.00 0.00 C ATOM 0 H ALA A 21 -3.410 -0.366 5.309 1.00 0.00 H new ATOM 0 HA ALA A 21 -4.512 -0.540 2.587 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -6.227 -2.130 3.392 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.590 -2.823 3.478 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -5.386 -2.233 4.956 1.00 0.00 H new ATOM 263 N PHE A 22 -6.408 0.943 3.236 1.00 0.00 N ATOM 264 CA PHE A 22 -7.365 1.988 3.580 1.00 0.00 C ATOM 265 C PHE A 22 -8.704 1.749 2.888 1.00 0.00 C ATOM 266 O PHE A 22 -8.752 1.372 1.716 1.00 0.00 O ATOM 267 CB PHE A 22 -6.815 3.362 3.189 1.00 0.00 C ATOM 268 CG PHE A 22 -5.500 3.687 3.837 1.00 0.00 C ATOM 269 CD1 PHE A 22 -4.308 3.285 3.257 1.00 0.00 C ATOM 270 CD2 PHE A 22 -5.456 4.394 5.028 1.00 0.00 C ATOM 271 CE1 PHE A 22 -3.096 3.583 3.851 1.00 0.00 C ATOM 272 CE2 PHE A 22 -4.247 4.696 5.626 1.00 0.00 C ATOM 273 CZ PHE A 22 -3.066 4.289 5.037 1.00 0.00 C ATOM 0 H PHE A 22 -6.406 0.680 2.250 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.523 1.960 4.658 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.697 3.403 2.106 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -7.543 4.127 3.460 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.326 2.732 2.329 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.377 4.713 5.494 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.174 3.264 3.388 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.226 5.250 6.553 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.120 4.523 5.504 1.00 0.00 H new ATOM 283 N HIS A 23 -9.791 1.970 3.621 1.00 0.00 N ATOM 284 CA HIS A 23 -11.131 1.779 3.079 1.00 0.00 C ATOM 285 C HIS A 23 -11.422 2.794 1.978 1.00 0.00 C ATOM 286 O HIS A 23 -12.068 2.474 0.980 1.00 0.00 O ATOM 287 CB HIS A 23 -12.175 1.899 4.189 1.00 0.00 C ATOM 288 CG HIS A 23 -13.529 2.307 3.696 1.00 0.00 C ATOM 289 ND1 HIS A 23 -14.196 3.480 3.810 1.00 0.00 N flip ATOM 290 CD2 HIS A 23 -14.361 1.461 2.993 1.00 0.00 C flip ATOM 291 CE1 HIS A 23 -15.406 3.323 3.179 1.00 0.00 C flip ATOM 292 NE2 HIS A 23 -15.480 2.096 2.695 1.00 0.00 N flip ATOM 0 H HIS A 23 -9.770 2.282 4.592 1.00 0.00 H new ATOM 0 HA HIS A 23 -11.183 0.779 2.649 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -12.258 0.942 4.703 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -11.830 2.627 4.924 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -14.133 0.439 2.728 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -16.172 4.079 3.093 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -16.268 1.705 2.179 1.00 0.00 H new ATOM 300 N ARG A 24 -10.942 4.019 2.168 1.00 0.00 N ATOM 301 CA ARG A 24 -11.152 5.081 1.192 1.00 0.00 C ATOM 302 C ARG A 24 -9.875 5.356 0.403 1.00 0.00 C ATOM 303 O ARG A 24 -8.771 5.287 0.945 1.00 0.00 O ATOM 304 CB ARG A 24 -11.618 6.360 1.891 1.00 0.00 C ATOM 305 CG ARG A 24 -13.124 6.434 2.085 1.00 0.00 C ATOM 306 CD ARG A 24 -13.538 7.744 2.736 1.00 0.00 C ATOM 307 NE ARG A 24 -14.939 8.065 2.479 1.00 0.00 N ATOM 308 CZ ARG A 24 -15.494 9.232 2.784 1.00 0.00 C ATOM 309 NH1 ARG A 24 -14.770 10.186 3.354 1.00 0.00 N ATOM 310 NH2 ARG A 24 -16.776 9.449 2.518 1.00 0.00 N ATOM 0 H ARG A 24 -10.405 4.300 2.989 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.924 4.753 0.496 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -11.131 6.430 2.864 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -11.292 7.222 1.308 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.622 6.333 1.121 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -13.454 5.599 2.703 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.372 7.683 3.811 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.907 8.550 2.361 1.00 0.00 H new ATOM 0 HE ARG A 24 -15.524 7.353 2.041 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -13.784 10.024 3.559 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -15.199 11.081 3.587 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -17.336 8.719 2.079 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -17.201 10.346 2.753 1.00 0.00 H new ATOM 324 N HIS A 25 -10.033 5.668 -0.879 1.00 0.00 N ATOM 325 CA HIS A 25 -8.893 5.954 -1.742 1.00 0.00 C ATOM 326 C HIS A 25 -8.105 7.154 -1.224 1.00 0.00 C ATOM 327 O HIS A 25 -6.880 7.104 -1.108 1.00 0.00 O ATOM 328 CB HIS A 25 -9.363 6.218 -3.173 1.00 0.00 C ATOM 329 CG HIS A 25 -8.270 6.113 -4.192 1.00 0.00 C ATOM 330 ND1 HIS A 25 -7.375 5.126 -4.431 1.00 0.00 N flip ATOM 331 CD2 HIS A 25 -8.000 7.104 -5.111 1.00 0.00 C flip ATOM 332 CE1 HIS A 25 -6.589 5.534 -5.481 1.00 0.00 C flip ATOM 333 NE2 HIS A 25 -6.988 6.731 -5.874 1.00 0.00 N flip ATOM 0 H HIS A 25 -10.939 5.729 -1.343 1.00 0.00 H new ATOM 0 HA HIS A 25 -8.238 5.082 -1.737 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -10.152 5.509 -3.424 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -9.802 7.214 -3.224 1.00 0.00 H new ATOM 0 HD1 HIS A 25 -7.298 4.243 -3.925 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -8.533 8.040 -5.194 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -5.777 4.969 -5.915 1.00 0.00 H new ATOM 341 N THR A 26 -8.817 8.233 -0.913 1.00 0.00 N ATOM 342 CA THR A 26 -8.185 9.446 -0.408 1.00 0.00 C ATOM 343 C THR A 26 -7.141 9.121 0.653 1.00 0.00 C ATOM 344 O THR A 26 -6.019 9.628 0.610 1.00 0.00 O ATOM 345 CB THR A 26 -9.224 10.413 0.189 1.00 0.00 C ATOM 346 OG1 THR A 26 -10.074 9.715 1.106 1.00 0.00 O ATOM 347 CG2 THR A 26 -10.066 11.048 -0.907 1.00 0.00 C ATOM 0 H THR A 26 -9.831 8.292 -1.002 1.00 0.00 H new ATOM 0 HA THR A 26 -7.698 9.926 -1.257 1.00 0.00 H new ATOM 0 HB THR A 26 -8.690 11.202 0.718 1.00 0.00 H new ATOM 0 HG1 THR A 26 -10.731 10.338 1.482 1.00 0.00 H new ATOM 0 HG21 THR A 26 -10.793 11.727 -0.460 1.00 0.00 H new ATOM 0 HG22 THR A 26 -9.420 11.604 -1.586 1.00 0.00 H new ATOM 0 HG23 THR A 26 -10.590 10.269 -1.461 1.00 0.00 H new ATOM 355 N HIS A 27 -7.515 8.272 1.605 1.00 0.00 N ATOM 356 CA HIS A 27 -6.608 7.878 2.678 1.00 0.00 C ATOM 357 C HIS A 27 -5.342 7.241 2.113 1.00 0.00 C ATOM 358 O HIS A 27 -4.228 7.652 2.442 1.00 0.00 O ATOM 359 CB HIS A 27 -7.303 6.904 3.629 1.00 0.00 C ATOM 360 CG HIS A 27 -8.175 7.576 4.645 1.00 0.00 C ATOM 361 ND1 HIS A 27 -8.481 7.012 5.865 1.00 0.00 N ATOM 362 CD2 HIS A 27 -8.806 8.773 4.616 1.00 0.00 C ATOM 363 CE1 HIS A 27 -9.264 7.833 6.543 1.00 0.00 C ATOM 364 NE2 HIS A 27 -9.476 8.909 5.807 1.00 0.00 N ATOM 0 H HIS A 27 -8.439 7.844 1.656 1.00 0.00 H new ATOM 0 HA HIS A 27 -6.326 8.775 3.230 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.908 6.210 3.046 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.547 6.312 4.146 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -8.786 9.488 3.807 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.663 7.654 7.531 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.045 9.711 6.079 1.00 0.00 H new ATOM 372 N LEU A 28 -5.520 6.237 1.263 1.00 0.00 N ATOM 373 CA LEU A 28 -4.392 5.542 0.652 1.00 0.00 C ATOM 374 C LEU A 28 -3.429 6.532 0.005 1.00 0.00 C ATOM 375 O LEU A 28 -2.229 6.512 0.274 1.00 0.00 O ATOM 376 CB LEU A 28 -4.889 4.540 -0.391 1.00 0.00 C ATOM 377 CG LEU A 28 -3.824 3.953 -1.318 1.00 0.00 C ATOM 378 CD1 LEU A 28 -3.162 2.745 -0.674 1.00 0.00 C ATOM 379 CD2 LEU A 28 -4.434 3.576 -2.660 1.00 0.00 C ATOM 0 H LEU A 28 -6.435 5.885 0.981 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.859 5.005 1.437 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.382 3.719 0.129 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.646 5.029 -1.004 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.061 4.712 -1.488 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.407 2.341 -1.349 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.690 3.045 0.262 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.914 1.982 -0.473 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.662 3.160 -3.307 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -5.218 2.834 -2.508 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.860 4.463 -3.128 1.00 0.00 H new ATOM 391 N ASN A 29 -3.964 7.399 -0.849 1.00 0.00 N ATOM 392 CA ASN A 29 -3.152 8.398 -1.533 1.00 0.00 C ATOM 393 C ASN A 29 -2.402 9.270 -0.530 1.00 0.00 C ATOM 394 O ASN A 29 -1.206 9.514 -0.679 1.00 0.00 O ATOM 395 CB ASN A 29 -4.031 9.273 -2.430 1.00 0.00 C ATOM 396 CG ASN A 29 -3.276 9.813 -3.629 1.00 0.00 C ATOM 397 OD1 ASN A 29 -2.153 10.299 -3.503 1.00 0.00 O ATOM 398 ND2 ASN A 29 -3.894 9.729 -4.803 1.00 0.00 N ATOM 0 H ASN A 29 -4.956 7.429 -1.083 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.421 7.875 -2.150 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -4.886 8.692 -2.774 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.425 10.105 -1.847 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -3.436 10.076 -5.646 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.826 9.318 -4.861 1.00 0.00 H new ATOM 405 N GLU A 30 -3.116 9.736 0.490 1.00 0.00 N ATOM 406 CA GLU A 30 -2.518 10.581 1.517 1.00 0.00 C ATOM 407 C GLU A 30 -1.377 9.853 2.223 1.00 0.00 C ATOM 408 O GLU A 30 -0.544 10.475 2.883 1.00 0.00 O ATOM 409 CB GLU A 30 -3.575 11.007 2.538 1.00 0.00 C ATOM 410 CG GLU A 30 -4.332 12.263 2.141 1.00 0.00 C ATOM 411 CD GLU A 30 -5.428 12.619 3.128 1.00 0.00 C ATOM 412 OE1 GLU A 30 -5.222 12.416 4.343 1.00 0.00 O ATOM 413 OE2 GLU A 30 -6.490 13.102 2.684 1.00 0.00 O ATOM 0 H GLU A 30 -4.108 9.543 0.627 1.00 0.00 H new ATOM 0 HA GLU A 30 -2.114 11.469 1.031 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -4.286 10.192 2.674 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -3.092 11.173 3.501 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -3.633 13.096 2.064 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -4.770 12.122 1.153 1.00 0.00 H new ATOM 420 N HIS A 31 -1.346 8.532 2.079 1.00 0.00 N ATOM 421 CA HIS A 31 -0.308 7.719 2.703 1.00 0.00 C ATOM 422 C HIS A 31 0.884 7.549 1.766 1.00 0.00 C ATOM 423 O HIS A 31 2.030 7.774 2.157 1.00 0.00 O ATOM 424 CB HIS A 31 -0.867 6.350 3.090 1.00 0.00 C ATOM 425 CG HIS A 31 0.191 5.313 3.315 1.00 0.00 C ATOM 426 ND1 HIS A 31 0.856 5.166 4.514 1.00 0.00 N ATOM 427 CD2 HIS A 31 0.695 4.369 2.488 1.00 0.00 C ATOM 428 CE1 HIS A 31 1.726 4.177 4.413 1.00 0.00 C ATOM 429 NE2 HIS A 31 1.648 3.676 3.194 1.00 0.00 N ATOM 0 H HIS A 31 -2.027 8.002 1.536 1.00 0.00 H new ATOM 0 HA HIS A 31 0.030 8.232 3.603 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.462 6.453 3.997 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.540 6.006 2.305 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.701 5.732 5.348 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.403 4.193 1.463 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.389 3.836 5.195 1.00 0.00 H new ATOM 437 N ARG A 32 0.607 7.150 0.529 1.00 0.00 N ATOM 438 CA ARG A 32 1.657 6.947 -0.462 1.00 0.00 C ATOM 439 C ARG A 32 2.678 8.081 -0.411 1.00 0.00 C ATOM 440 O ARG A 32 3.823 7.916 -0.831 1.00 0.00 O ATOM 441 CB ARG A 32 1.053 6.853 -1.864 1.00 0.00 C ATOM 442 CG ARG A 32 0.250 5.583 -2.097 1.00 0.00 C ATOM 443 CD ARG A 32 0.074 5.299 -3.580 1.00 0.00 C ATOM 444 NE ARG A 32 1.295 4.773 -4.185 1.00 0.00 N ATOM 445 CZ ARG A 32 1.763 3.552 -3.952 1.00 0.00 C ATOM 446 NH1 ARG A 32 1.116 2.735 -3.132 1.00 0.00 N ATOM 447 NH2 ARG A 32 2.881 3.145 -4.541 1.00 0.00 N ATOM 0 H ARG A 32 -0.336 6.961 0.189 1.00 0.00 H new ATOM 0 HA ARG A 32 2.166 6.011 -0.230 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.409 7.716 -2.032 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.855 6.906 -2.600 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.753 4.741 -1.621 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.728 5.678 -1.625 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.737 4.583 -3.718 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.219 6.215 -4.092 1.00 0.00 H new ATOM 0 HE ARG A 32 1.817 5.376 -4.821 1.00 0.00 H new ATOM 0 HH11 ARG A 32 0.256 3.044 -2.678 1.00 0.00 H new ATOM 0 HH12 ARG A 32 1.478 1.798 -2.955 1.00 0.00 H new ATOM 0 HH21 ARG A 32 3.381 3.770 -5.173 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.240 2.207 -4.362 1.00 0.00 H new ATOM 461 N ARG A 33 2.254 9.230 0.104 1.00 0.00 N ATOM 462 CA ARG A 33 3.130 10.390 0.208 1.00 0.00 C ATOM 463 C ARG A 33 4.460 10.012 0.853 1.00 0.00 C ATOM 464 O ARG A 33 5.527 10.378 0.359 1.00 0.00 O ATOM 465 CB ARG A 33 2.453 11.496 1.020 1.00 0.00 C ATOM 466 CG ARG A 33 1.499 12.354 0.205 1.00 0.00 C ATOM 467 CD ARG A 33 1.395 13.762 0.770 1.00 0.00 C ATOM 468 NE ARG A 33 0.914 14.716 -0.225 1.00 0.00 N ATOM 469 CZ ARG A 33 -0.329 14.726 -0.694 1.00 0.00 C ATOM 470 NH1 ARG A 33 -1.211 13.837 -0.259 1.00 0.00 N ATOM 471 NH2 ARG A 33 -0.691 15.626 -1.598 1.00 0.00 N ATOM 0 H ARG A 33 1.309 9.382 0.456 1.00 0.00 H new ATOM 0 HA ARG A 33 3.326 10.757 -0.800 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.905 11.044 1.847 1.00 0.00 H new ATOM 0 HB3 ARG A 33 3.220 12.135 1.457 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.842 12.400 -0.829 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.512 11.892 0.193 1.00 0.00 H new ATOM 0 HD2 ARG A 33 0.721 13.760 1.626 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.372 14.080 1.134 1.00 0.00 H new ATOM 0 HE ARG A 33 1.568 15.413 -0.580 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.936 13.144 0.437 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.165 13.846 -0.620 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -0.015 16.312 -1.934 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.646 15.633 -1.957 1.00 0.00 H new ATOM 485 N ILE A 34 4.388 9.277 1.958 1.00 0.00 N ATOM 486 CA ILE A 34 5.586 8.849 2.669 1.00 0.00 C ATOM 487 C ILE A 34 6.442 7.933 1.802 1.00 0.00 C ATOM 488 O ILE A 34 7.629 7.741 2.067 1.00 0.00 O ATOM 489 CB ILE A 34 5.232 8.117 3.977 1.00 0.00 C ATOM 490 CG1 ILE A 34 4.539 6.788 3.671 1.00 0.00 C ATOM 491 CG2 ILE A 34 4.348 8.993 4.852 1.00 0.00 C ATOM 492 CD1 ILE A 34 4.789 5.721 4.714 1.00 0.00 C ATOM 0 H ILE A 34 3.513 8.966 2.380 1.00 0.00 H new ATOM 0 HA ILE A 34 6.151 9.750 2.908 1.00 0.00 H new ATOM 0 HB ILE A 34 6.154 7.908 4.520 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.466 6.958 3.587 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.881 6.424 2.702 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.106 8.462 5.773 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.875 9.916 5.093 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.428 9.230 4.318 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.267 4.807 4.431 1.00 0.00 H new ATOM 0 HD12 ILE A 34 5.859 5.522 4.782 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.422 6.064 5.681 1.00 0.00 H new ATOM 504 N HIS A 35 5.833 7.371 0.763 1.00 0.00 N ATOM 505 CA HIS A 35 6.540 6.476 -0.146 1.00 0.00 C ATOM 506 C HIS A 35 7.103 7.245 -1.337 1.00 0.00 C ATOM 507 O HIS A 35 8.078 6.823 -1.959 1.00 0.00 O ATOM 508 CB HIS A 35 5.607 5.368 -0.634 1.00 0.00 C ATOM 509 CG HIS A 35 5.355 4.303 0.389 1.00 0.00 C ATOM 510 ND1 HIS A 35 6.363 3.692 1.103 1.00 0.00 N ATOM 511 CD2 HIS A 35 4.199 3.743 0.817 1.00 0.00 C ATOM 512 CE1 HIS A 35 5.840 2.800 1.925 1.00 0.00 C ATOM 513 NE2 HIS A 35 4.528 2.812 1.771 1.00 0.00 N ATOM 0 H HIS A 35 4.851 7.520 0.529 1.00 0.00 H new ATOM 0 HA HIS A 35 7.370 6.027 0.399 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.655 5.810 -0.929 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.036 4.910 -1.525 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.358 3.897 1.011 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.204 3.984 0.472 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.391 2.169 2.607 1.00 0.00 H new ATOM 521 N THR A 36 6.481 8.378 -1.651 1.00 0.00 N ATOM 522 CA THR A 36 6.917 9.205 -2.769 1.00 0.00 C ATOM 523 C THR A 36 7.450 10.548 -2.284 1.00 0.00 C ATOM 524 O THR A 36 6.757 11.287 -1.586 1.00 0.00 O ATOM 525 CB THR A 36 5.771 9.451 -3.768 1.00 0.00 C ATOM 526 OG1 THR A 36 6.302 9.867 -5.031 1.00 0.00 O ATOM 527 CG2 THR A 36 4.813 10.509 -3.241 1.00 0.00 C ATOM 0 H THR A 36 5.674 8.743 -1.146 1.00 0.00 H new ATOM 0 HA THR A 36 7.716 8.660 -3.272 1.00 0.00 H new ATOM 0 HB THR A 36 5.223 8.518 -3.896 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.567 10.020 -5.661 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.012 10.666 -3.963 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.388 10.176 -2.294 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.352 11.444 -3.088 1.00 0.00 H new ATOM 535 N GLY A 37 8.688 10.859 -2.659 1.00 0.00 N ATOM 536 CA GLY A 37 9.292 12.115 -2.252 1.00 0.00 C ATOM 537 C GLY A 37 9.817 12.072 -0.831 1.00 0.00 C ATOM 538 O GLY A 37 9.723 13.057 -0.097 1.00 0.00 O ATOM 0 H GLY A 37 9.282 10.264 -3.236 1.00 0.00 H new ATOM 0 HA2 GLY A 37 10.109 12.358 -2.931 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.556 12.914 -2.340 1.00 0.00 H new ATOM 542 N TYR A 38 10.369 10.929 -0.440 1.00 0.00 N ATOM 543 CA TYR A 38 10.907 10.761 0.905 1.00 0.00 C ATOM 544 C TYR A 38 12.186 11.574 1.086 1.00 0.00 C ATOM 545 O TYR A 38 12.862 11.913 0.115 1.00 0.00 O ATOM 546 CB TYR A 38 11.186 9.283 1.184 1.00 0.00 C ATOM 547 CG TYR A 38 12.545 8.822 0.709 1.00 0.00 C ATOM 548 CD1 TYR A 38 12.744 8.421 -0.606 1.00 0.00 C ATOM 549 CD2 TYR A 38 13.631 8.790 1.575 1.00 0.00 C ATOM 550 CE1 TYR A 38 13.984 7.999 -1.045 1.00 0.00 C ATOM 551 CE2 TYR A 38 14.875 8.370 1.145 1.00 0.00 C ATOM 552 CZ TYR A 38 15.047 7.976 -0.166 1.00 0.00 C ATOM 553 OH TYR A 38 16.284 7.557 -0.599 1.00 0.00 O ATOM 0 H TYR A 38 10.456 10.105 -1.035 1.00 0.00 H new ATOM 0 HA TYR A 38 10.163 11.124 1.614 1.00 0.00 H new ATOM 0 HB2 TYR A 38 11.105 9.103 2.256 1.00 0.00 H new ATOM 0 HB3 TYR A 38 10.418 8.680 0.701 1.00 0.00 H new ATOM 0 HD1 TYR A 38 11.915 8.439 -1.297 1.00 0.00 H new ATOM 0 HD2 TYR A 38 13.501 9.099 2.602 1.00 0.00 H new ATOM 0 HE1 TYR A 38 14.120 7.689 -2.070 1.00 0.00 H new ATOM 0 HE2 TYR A 38 15.708 8.350 1.832 1.00 0.00 H new ATOM 0 HH TYR A 38 16.923 7.602 0.143 1.00 0.00 H new ATOM 563 N ARG A 39 12.510 11.882 2.337 1.00 0.00 N ATOM 564 CA ARG A 39 13.707 12.656 2.647 1.00 0.00 C ATOM 565 C ARG A 39 14.499 12.002 3.776 1.00 0.00 C ATOM 566 O ARG A 39 13.942 11.372 4.675 1.00 0.00 O ATOM 567 CB ARG A 39 13.328 14.086 3.038 1.00 0.00 C ATOM 568 CG ARG A 39 12.080 14.172 3.900 1.00 0.00 C ATOM 569 CD ARG A 39 10.817 14.167 3.054 1.00 0.00 C ATOM 570 NE ARG A 39 10.409 15.516 2.672 1.00 0.00 N ATOM 571 CZ ARG A 39 9.269 15.789 2.046 1.00 0.00 C ATOM 572 NH1 ARG A 39 8.429 14.812 1.735 1.00 0.00 N ATOM 573 NH2 ARG A 39 8.968 17.043 1.731 1.00 0.00 N ATOM 0 H ARG A 39 11.961 11.608 3.152 1.00 0.00 H new ATOM 0 HA ARG A 39 14.333 12.684 1.755 1.00 0.00 H new ATOM 0 HB2 ARG A 39 14.161 14.540 3.574 1.00 0.00 H new ATOM 0 HB3 ARG A 39 13.175 14.673 2.132 1.00 0.00 H new ATOM 0 HG2 ARG A 39 12.057 13.332 4.594 1.00 0.00 H new ATOM 0 HG3 ARG A 39 12.113 15.081 4.501 1.00 0.00 H new ATOM 0 HD2 ARG A 39 10.984 13.571 2.157 1.00 0.00 H new ATOM 0 HD3 ARG A 39 10.011 13.688 3.609 1.00 0.00 H new ATOM 0 HE ARG A 39 11.033 16.291 2.898 1.00 0.00 H new ATOM 0 HH11 ARG A 39 8.657 13.847 1.976 1.00 0.00 H new ATOM 0 HH12 ARG A 39 7.555 15.025 1.255 1.00 0.00 H new ATOM 0 HH21 ARG A 39 9.612 17.797 1.969 1.00 0.00 H new ATOM 0 HH22 ARG A 39 8.093 17.252 1.250 1.00 0.00 H new ATOM 587 N PRO A 40 15.831 12.153 3.728 1.00 0.00 N ATOM 588 CA PRO A 40 16.729 11.585 4.738 1.00 0.00 C ATOM 589 C PRO A 40 16.599 12.283 6.088 1.00 0.00 C ATOM 590 O PRO A 40 16.850 11.685 7.134 1.00 0.00 O ATOM 591 CB PRO A 40 18.121 11.819 4.147 1.00 0.00 C ATOM 592 CG PRO A 40 17.957 12.990 3.242 1.00 0.00 C ATOM 593 CD PRO A 40 16.563 12.891 2.685 1.00 0.00 C ATOM 0 HA PRO A 40 16.506 10.537 4.938 1.00 0.00 H new ATOM 0 HB2 PRO A 40 18.854 12.022 4.928 1.00 0.00 H new ATOM 0 HB3 PRO A 40 18.472 10.943 3.601 1.00 0.00 H new ATOM 0 HG2 PRO A 40 18.095 13.925 3.785 1.00 0.00 H new ATOM 0 HG3 PRO A 40 18.699 12.973 2.443 1.00 0.00 H new ATOM 0 HD2 PRO A 40 16.129 13.876 2.510 1.00 0.00 H new ATOM 0 HD3 PRO A 40 16.548 12.362 1.732 1.00 0.00 H new ATOM 601 N SER A 41 16.206 13.553 6.057 1.00 0.00 N ATOM 602 CA SER A 41 16.046 14.333 7.278 1.00 0.00 C ATOM 603 C SER A 41 15.349 15.659 6.988 1.00 0.00 C ATOM 604 O SER A 41 15.798 16.439 6.149 1.00 0.00 O ATOM 605 CB SER A 41 17.408 14.591 7.925 1.00 0.00 C ATOM 606 OG SER A 41 17.778 13.522 8.778 1.00 0.00 O ATOM 0 H SER A 41 15.993 14.063 5.200 1.00 0.00 H new ATOM 0 HA SER A 41 15.426 13.760 7.968 1.00 0.00 H new ATOM 0 HB2 SER A 41 18.164 14.720 7.150 1.00 0.00 H new ATOM 0 HB3 SER A 41 17.373 15.520 8.495 1.00 0.00 H new ATOM 0 HG SER A 41 17.536 12.670 8.358 1.00 0.00 H new ATOM 612 N GLY A 42 14.246 15.907 7.688 1.00 0.00 N ATOM 613 CA GLY A 42 13.504 17.138 7.492 1.00 0.00 C ATOM 614 C GLY A 42 14.405 18.355 7.431 1.00 0.00 C ATOM 615 O GLY A 42 15.411 18.445 8.135 1.00 0.00 O ATOM 0 H GLY A 42 13.853 15.277 8.387 1.00 0.00 H new ATOM 0 HA2 GLY A 42 12.929 17.069 6.569 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.788 17.260 8.305 1.00 0.00 H new ATOM 619 N PRO A 43 14.047 19.319 6.570 1.00 0.00 N ATOM 620 CA PRO A 43 14.818 20.554 6.398 1.00 0.00 C ATOM 621 C PRO A 43 14.726 21.470 7.614 1.00 0.00 C ATOM 622 O PRO A 43 15.450 22.460 7.714 1.00 0.00 O ATOM 623 CB PRO A 43 14.165 21.214 5.181 1.00 0.00 C ATOM 624 CG PRO A 43 12.774 20.681 5.163 1.00 0.00 C ATOM 625 CD PRO A 43 12.860 19.279 5.699 1.00 0.00 C ATOM 0 HA PRO A 43 15.882 20.355 6.272 1.00 0.00 H new ATOM 0 HB2 PRO A 43 14.172 22.300 5.268 1.00 0.00 H new ATOM 0 HB3 PRO A 43 14.697 20.965 4.263 1.00 0.00 H new ATOM 0 HG2 PRO A 43 12.114 21.293 5.777 1.00 0.00 H new ATOM 0 HG3 PRO A 43 12.367 20.688 4.152 1.00 0.00 H new ATOM 0 HD2 PRO A 43 11.963 19.005 6.255 1.00 0.00 H new ATOM 0 HD3 PRO A 43 12.974 18.549 4.898 1.00 0.00 H new ATOM 633 N SER A 44 13.831 21.132 8.537 1.00 0.00 N ATOM 634 CA SER A 44 13.641 21.926 9.745 1.00 0.00 C ATOM 635 C SER A 44 14.012 21.121 10.988 1.00 0.00 C ATOM 636 O SER A 44 13.148 20.546 11.649 1.00 0.00 O ATOM 637 CB SER A 44 12.191 22.402 9.846 1.00 0.00 C ATOM 638 OG SER A 44 11.996 23.200 11.001 1.00 0.00 O ATOM 0 H SER A 44 13.226 20.313 8.471 1.00 0.00 H new ATOM 0 HA SER A 44 14.297 22.794 9.686 1.00 0.00 H new ATOM 0 HB2 SER A 44 11.930 22.975 8.956 1.00 0.00 H new ATOM 0 HB3 SER A 44 11.524 21.541 9.878 1.00 0.00 H new ATOM 0 HG SER A 44 11.062 23.493 11.042 1.00 0.00 H new ATOM 644 N SER A 45 15.304 21.086 11.299 1.00 0.00 N ATOM 645 CA SER A 45 15.791 20.349 12.459 1.00 0.00 C ATOM 646 C SER A 45 15.061 19.017 12.602 1.00 0.00 C ATOM 647 O SER A 45 14.675 18.623 13.702 1.00 0.00 O ATOM 648 CB SER A 45 15.612 21.182 13.730 1.00 0.00 C ATOM 649 OG SER A 45 16.387 20.659 14.795 1.00 0.00 O ATOM 0 H SER A 45 16.032 21.559 10.764 1.00 0.00 H new ATOM 0 HA SER A 45 16.852 20.147 12.312 1.00 0.00 H new ATOM 0 HB2 SER A 45 15.904 22.214 13.536 1.00 0.00 H new ATOM 0 HB3 SER A 45 14.560 21.196 14.014 1.00 0.00 H new ATOM 0 HG SER A 45 16.121 19.732 14.968 1.00 0.00 H new ATOM 655 N GLY A 46 14.875 18.327 11.481 1.00 0.00 N ATOM 656 CA GLY A 46 14.192 17.047 11.502 1.00 0.00 C ATOM 657 C GLY A 46 15.001 15.970 12.197 1.00 0.00 C ATOM 658 O GLY A 46 16.055 15.591 11.690 1.00 0.00 O ATOM 0 H GLY A 46 15.185 18.632 10.558 1.00 0.00 H new ATOM 0 HA2 GLY A 46 13.232 17.159 12.007 1.00 0.00 H new ATOM 0 HA3 GLY A 46 13.980 16.735 10.479 1.00 0.00 H new TER 662 GLY A 46 HETATM 663 ZN ZN A 201 2.674 2.041 2.363 1.00 0.00 ZN