USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 313 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+ 180:sc= 0 (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 28:sc= 1.26 USER MOD Single : A 8 THR OG1 : 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 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.48) USER MOD Single : A 20 LYS NZ :NH3+ -153:sc= 0.337 (180deg=-0.98!) USER MOD Single : A 23 THR OG1 : rot -44:sc= 0.974 USER MOD Single : A 24 GLN : amide:sc= -0.141 K(o=-0.14,f=-2.1!) USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -1.23 K(o=-1.2,f=-2.1!) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.0043 USER MOD Single : A 39 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0914) USER MOD Single : A 41 SER OG : rot 180:sc= -0.124 USER MOD Single : A 44 SER OG : rot 21:sc= 0.632 USER MOD Single : A 45 SER OG : rot 40:sc= 0.461 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -31.646 -1.665 7.264 1.00 0.00 N ATOM 2 CA GLY A 1 -30.722 -0.980 8.149 1.00 0.00 C ATOM 3 C GLY A 1 -29.759 -0.082 7.400 1.00 0.00 C ATOM 4 O GLY A 1 -28.618 -0.464 7.138 1.00 0.00 O ATOM 0 H1 GLY A 1 -32.283 -2.266 7.825 1.00 0.00 H new ATOM 0 H2 GLY A 1 -32.206 -0.965 6.737 1.00 0.00 H new ATOM 0 H3 GLY A 1 -31.112 -2.256 6.595 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -31.286 -0.384 8.867 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -30.157 -1.717 8.720 1.00 0.00 H new ATOM 8 N SER A 2 -30.218 1.116 7.051 1.00 0.00 N ATOM 9 CA SER A 2 -29.390 2.069 6.321 1.00 0.00 C ATOM 10 C SER A 2 -29.128 3.316 7.161 1.00 0.00 C ATOM 11 O SER A 2 -27.982 3.637 7.475 1.00 0.00 O ATOM 12 CB SER A 2 -30.065 2.460 5.005 1.00 0.00 C ATOM 13 OG SER A 2 -30.405 1.313 4.246 1.00 0.00 O ATOM 0 H SER A 2 -31.159 1.449 7.262 1.00 0.00 H new ATOM 0 HA SER A 2 -28.435 1.591 6.103 1.00 0.00 H new ATOM 0 HB2 SER A 2 -30.963 3.042 5.212 1.00 0.00 H new ATOM 0 HB3 SER A 2 -29.398 3.098 4.426 1.00 0.00 H new ATOM 0 HG SER A 2 -30.836 1.590 3.411 1.00 0.00 H new ATOM 19 N SER A 3 -30.200 4.014 7.522 1.00 0.00 N ATOM 20 CA SER A 3 -30.087 5.228 8.323 1.00 0.00 C ATOM 21 C SER A 3 -29.288 6.295 7.582 1.00 0.00 C ATOM 22 O SER A 3 -28.450 6.979 8.169 1.00 0.00 O ATOM 23 CB SER A 3 -29.424 4.918 9.666 1.00 0.00 C ATOM 24 OG SER A 3 -30.312 4.226 10.526 1.00 0.00 O ATOM 0 H SER A 3 -31.156 3.760 7.273 1.00 0.00 H new ATOM 0 HA SER A 3 -31.092 5.611 8.502 1.00 0.00 H new ATOM 0 HB2 SER A 3 -28.529 4.318 9.503 1.00 0.00 H new ATOM 0 HB3 SER A 3 -29.104 5.846 10.140 1.00 0.00 H new ATOM 0 HG SER A 3 -29.864 4.038 11.377 1.00 0.00 H new ATOM 30 N GLY A 4 -29.553 6.432 6.286 1.00 0.00 N ATOM 31 CA GLY A 4 -28.851 7.417 5.484 1.00 0.00 C ATOM 32 C GLY A 4 -27.347 7.229 5.522 1.00 0.00 C ATOM 33 O GLY A 4 -26.714 7.442 6.555 1.00 0.00 O ATOM 0 H GLY A 4 -30.242 5.878 5.777 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -29.196 7.354 4.452 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -29.099 8.416 5.842 1.00 0.00 H new ATOM 37 N SER A 5 -26.774 6.827 4.392 1.00 0.00 N ATOM 38 CA SER A 5 -25.336 6.606 4.301 1.00 0.00 C ATOM 39 C SER A 5 -24.736 7.401 3.146 1.00 0.00 C ATOM 40 O SER A 5 -25.108 7.212 1.987 1.00 0.00 O ATOM 41 CB SER A 5 -25.039 5.116 4.118 1.00 0.00 C ATOM 42 OG SER A 5 -25.092 4.430 5.356 1.00 0.00 O ATOM 0 H SER A 5 -27.284 6.648 3.527 1.00 0.00 H new ATOM 0 HA SER A 5 -24.881 6.949 5.230 1.00 0.00 H new ATOM 0 HB2 SER A 5 -25.760 4.681 3.426 1.00 0.00 H new ATOM 0 HB3 SER A 5 -24.053 4.991 3.671 1.00 0.00 H new ATOM 0 HG SER A 5 -24.900 3.480 5.212 1.00 0.00 H new ATOM 48 N SER A 6 -23.804 8.292 3.470 1.00 0.00 N ATOM 49 CA SER A 6 -23.154 9.120 2.461 1.00 0.00 C ATOM 50 C SER A 6 -21.983 9.891 3.063 1.00 0.00 C ATOM 51 O SER A 6 -21.908 10.080 4.276 1.00 0.00 O ATOM 52 CB SER A 6 -24.159 10.096 1.846 1.00 0.00 C ATOM 53 OG SER A 6 -24.833 9.509 0.747 1.00 0.00 O ATOM 0 H SER A 6 -23.482 8.459 4.423 1.00 0.00 H new ATOM 0 HA SER A 6 -22.771 8.463 1.680 1.00 0.00 H new ATOM 0 HB2 SER A 6 -24.884 10.400 2.601 1.00 0.00 H new ATOM 0 HB3 SER A 6 -23.642 10.998 1.520 1.00 0.00 H new ATOM 0 HG SER A 6 -24.866 8.537 0.865 1.00 0.00 H new ATOM 59 N GLY A 7 -21.069 10.333 2.204 1.00 0.00 N ATOM 60 CA GLY A 7 -19.913 11.077 2.668 1.00 0.00 C ATOM 61 C GLY A 7 -19.603 12.273 1.790 1.00 0.00 C ATOM 62 O GLY A 7 -20.107 12.380 0.671 1.00 0.00 O ATOM 0 H GLY A 7 -21.109 10.189 1.195 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -20.089 11.416 3.689 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -19.047 10.416 2.696 1.00 0.00 H new ATOM 66 N THR A 8 -18.773 13.179 2.298 1.00 0.00 N ATOM 67 CA THR A 8 -18.398 14.375 1.554 1.00 0.00 C ATOM 68 C THR A 8 -16.883 14.525 1.481 1.00 0.00 C ATOM 69 O THR A 8 -16.240 14.906 2.458 1.00 0.00 O ATOM 70 CB THR A 8 -18.999 15.643 2.189 1.00 0.00 C ATOM 71 OG1 THR A 8 -20.423 15.523 2.270 1.00 0.00 O ATOM 72 CG2 THR A 8 -18.634 16.878 1.380 1.00 0.00 C ATOM 0 H THR A 8 -18.348 13.107 3.222 1.00 0.00 H new ATOM 0 HA THR A 8 -18.797 14.259 0.546 1.00 0.00 H new ATOM 0 HB THR A 8 -18.587 15.750 3.192 1.00 0.00 H new ATOM 0 HG1 THR A 8 -20.797 16.333 2.676 1.00 0.00 H new ATOM 0 HG21 THR A 8 -19.069 17.761 1.848 1.00 0.00 H new ATOM 0 HG22 THR A 8 -17.550 16.983 1.346 1.00 0.00 H new ATOM 0 HG23 THR A 8 -19.021 16.776 0.366 1.00 0.00 H new ATOM 80 N GLY A 9 -16.318 14.224 0.316 1.00 0.00 N ATOM 81 CA GLY A 9 -14.882 14.333 0.137 1.00 0.00 C ATOM 82 C GLY A 9 -14.442 13.964 -1.266 1.00 0.00 C ATOM 83 O GLY A 9 -15.134 13.226 -1.965 1.00 0.00 O ATOM 0 H GLY A 9 -16.829 13.906 -0.507 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -14.568 15.354 0.356 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -14.379 13.684 0.854 1.00 0.00 H new ATOM 87 N GLU A 10 -13.289 14.481 -1.678 1.00 0.00 N ATOM 88 CA GLU A 10 -12.760 14.203 -3.008 1.00 0.00 C ATOM 89 C GLU A 10 -11.428 13.464 -2.920 1.00 0.00 C ATOM 90 O GLU A 10 -10.362 14.080 -2.906 1.00 0.00 O ATOM 91 CB GLU A 10 -12.583 15.504 -3.793 1.00 0.00 C ATOM 92 CG GLU A 10 -12.576 15.310 -5.300 1.00 0.00 C ATOM 93 CD GLU A 10 -11.334 14.590 -5.789 1.00 0.00 C ATOM 94 OE1 GLU A 10 -10.247 15.205 -5.773 1.00 0.00 O ATOM 95 OE2 GLU A 10 -11.448 13.413 -6.189 1.00 0.00 O ATOM 0 H GLU A 10 -12.704 15.094 -1.111 1.00 0.00 H new ATOM 0 HA GLU A 10 -13.475 13.567 -3.530 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -13.387 16.191 -3.527 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.648 15.976 -3.492 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -13.460 14.743 -5.594 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -12.644 16.282 -5.788 1.00 0.00 H new ATOM 102 N LYS A 11 -11.496 12.138 -2.861 1.00 0.00 N ATOM 103 CA LYS A 11 -10.298 11.313 -2.776 1.00 0.00 C ATOM 104 C LYS A 11 -10.089 10.520 -4.062 1.00 0.00 C ATOM 105 O LYS A 11 -10.545 9.385 -4.201 1.00 0.00 O ATOM 106 CB LYS A 11 -10.396 10.356 -1.585 1.00 0.00 C ATOM 107 CG LYS A 11 -10.732 11.048 -0.275 1.00 0.00 C ATOM 108 CD LYS A 11 -11.284 10.068 0.747 1.00 0.00 C ATOM 109 CE LYS A 11 -12.244 10.749 1.710 1.00 0.00 C ATOM 110 NZ LYS A 11 -13.593 10.936 1.108 1.00 0.00 N ATOM 0 H LYS A 11 -12.370 11.612 -2.871 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.443 11.974 -2.635 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -11.157 9.605 -1.795 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -9.449 9.828 -1.475 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.838 11.527 0.124 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -11.462 11.837 -0.456 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.798 9.256 0.233 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.462 9.622 1.306 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -12.331 10.153 2.618 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -11.839 11.718 2.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -14.218 11.403 1.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -13.514 11.526 0.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -13.991 10.010 0.852 1.00 0.00 H new ATOM 124 N PRO A 12 -9.384 11.130 -5.026 1.00 0.00 N ATOM 125 CA PRO A 12 -9.097 10.498 -6.318 1.00 0.00 C ATOM 126 C PRO A 12 -8.112 9.341 -6.191 1.00 0.00 C ATOM 127 O PRO A 12 -8.008 8.501 -7.085 1.00 0.00 O ATOM 128 CB PRO A 12 -8.486 11.634 -7.141 1.00 0.00 C ATOM 129 CG PRO A 12 -7.910 12.566 -6.131 1.00 0.00 C ATOM 130 CD PRO A 12 -8.810 12.482 -4.929 1.00 0.00 C ATOM 0 HA PRO A 12 -9.990 10.062 -6.766 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.719 11.263 -7.820 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.240 12.130 -7.753 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.889 12.282 -5.875 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.870 13.584 -6.518 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.254 12.617 -4.001 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.584 13.250 -4.952 1.00 0.00 H new ATOM 138 N TYR A 13 -7.391 9.304 -5.076 1.00 0.00 N ATOM 139 CA TYR A 13 -6.412 8.251 -4.834 1.00 0.00 C ATOM 140 C TYR A 13 -7.084 7.000 -4.276 1.00 0.00 C ATOM 141 O TYR A 13 -7.506 6.970 -3.120 1.00 0.00 O ATOM 142 CB TYR A 13 -5.334 8.740 -3.865 1.00 0.00 C ATOM 143 CG TYR A 13 -4.822 10.127 -4.179 1.00 0.00 C ATOM 144 CD1 TYR A 13 -3.781 10.317 -5.080 1.00 0.00 C ATOM 145 CD2 TYR A 13 -5.378 11.248 -3.576 1.00 0.00 C ATOM 146 CE1 TYR A 13 -3.309 11.582 -5.370 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.913 12.517 -3.861 1.00 0.00 C ATOM 148 CZ TYR A 13 -3.878 12.679 -4.758 1.00 0.00 C ATOM 149 OH TYR A 13 -3.412 13.942 -5.044 1.00 0.00 O ATOM 0 H TYR A 13 -7.466 9.991 -4.326 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.947 7.997 -5.786 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.737 8.731 -2.852 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.498 8.041 -3.882 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.333 9.460 -5.562 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.188 11.125 -2.872 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -2.499 11.711 -6.072 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -5.358 13.378 -3.384 1.00 0.00 H new ATOM 0 HH TYR A 13 -3.921 14.603 -4.530 1.00 0.00 H new ATOM 159 N LYS A 14 -7.178 5.967 -5.106 1.00 0.00 N ATOM 160 CA LYS A 14 -7.796 4.711 -4.698 1.00 0.00 C ATOM 161 C LYS A 14 -6.923 3.523 -5.088 1.00 0.00 C ATOM 162 O LYS A 14 -6.311 3.513 -6.156 1.00 0.00 O ATOM 163 CB LYS A 14 -9.181 4.570 -5.335 1.00 0.00 C ATOM 164 CG LYS A 14 -9.719 3.149 -5.313 1.00 0.00 C ATOM 165 CD LYS A 14 -11.188 3.103 -5.696 1.00 0.00 C ATOM 166 CE LYS A 14 -11.638 1.684 -6.009 1.00 0.00 C ATOM 167 NZ LYS A 14 -11.205 1.251 -7.366 1.00 0.00 N ATOM 0 H LYS A 14 -6.834 5.975 -6.066 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.901 4.722 -3.613 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -9.880 5.222 -4.812 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.134 4.916 -6.368 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -9.143 2.530 -6.001 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.588 2.725 -4.317 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.790 3.506 -4.882 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -11.359 3.740 -6.564 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -11.231 1.001 -5.263 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -12.724 1.623 -5.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.531 0.279 -7.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.614 1.887 -8.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.167 1.284 -7.426 1.00 0.00 H new ATOM 181 N CYS A 15 -6.870 2.522 -4.216 1.00 0.00 N ATOM 182 CA CYS A 15 -6.073 1.328 -4.468 1.00 0.00 C ATOM 183 C CYS A 15 -6.837 0.338 -5.343 1.00 0.00 C ATOM 184 O CYS A 15 -7.964 -0.041 -5.029 1.00 0.00 O ATOM 185 CB CYS A 15 -5.681 0.661 -3.148 1.00 0.00 C ATOM 186 SG CYS A 15 -4.566 -0.766 -3.337 1.00 0.00 S ATOM 0 H CYS A 15 -7.370 2.514 -3.327 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.169 1.631 -4.996 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.201 1.401 -2.508 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.586 0.336 -2.635 1.00 0.00 H new ATOM 191 N ASN A 16 -6.214 -0.076 -6.442 1.00 0.00 N ATOM 192 CA ASN A 16 -6.835 -1.021 -7.363 1.00 0.00 C ATOM 193 C ASN A 16 -6.456 -2.455 -7.008 1.00 0.00 C ATOM 194 O ASN A 16 -6.635 -3.371 -7.810 1.00 0.00 O ATOM 195 CB ASN A 16 -6.418 -0.712 -8.802 1.00 0.00 C ATOM 196 CG ASN A 16 -7.071 0.549 -9.335 1.00 0.00 C ATOM 197 OD1 ASN A 16 -6.898 1.633 -8.780 1.00 0.00 O ATOM 198 ND2 ASN A 16 -7.826 0.410 -10.419 1.00 0.00 N ATOM 0 H ASN A 16 -5.280 0.228 -6.716 1.00 0.00 H new ATOM 0 HA ASN A 16 -7.917 -0.918 -7.276 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -5.334 -0.604 -8.848 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.682 -1.553 -9.443 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -8.291 1.222 -10.824 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -7.941 -0.509 -10.846 1.00 0.00 H new ATOM 205 N GLU A 17 -5.931 -2.641 -5.801 1.00 0.00 N ATOM 206 CA GLU A 17 -5.526 -3.965 -5.341 1.00 0.00 C ATOM 207 C GLU A 17 -6.558 -4.545 -4.378 1.00 0.00 C ATOM 208 O GLU A 17 -7.015 -5.676 -4.548 1.00 0.00 O ATOM 209 CB GLU A 17 -4.158 -3.895 -4.658 1.00 0.00 C ATOM 210 CG GLU A 17 -3.145 -3.048 -5.410 1.00 0.00 C ATOM 211 CD GLU A 17 -2.957 -3.500 -6.846 1.00 0.00 C ATOM 212 OE1 GLU A 17 -2.354 -4.574 -7.054 1.00 0.00 O ATOM 213 OE2 GLU A 17 -3.413 -2.782 -7.759 1.00 0.00 O ATOM 0 H GLU A 17 -5.776 -1.893 -5.125 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.457 -4.619 -6.210 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -4.283 -3.491 -3.654 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -3.764 -4.905 -4.548 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.469 -2.007 -5.400 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.187 -3.089 -4.892 1.00 0.00 H new ATOM 220 N CYS A 18 -6.920 -3.763 -3.366 1.00 0.00 N ATOM 221 CA CYS A 18 -7.896 -4.198 -2.374 1.00 0.00 C ATOM 222 C CYS A 18 -9.202 -3.423 -2.521 1.00 0.00 C ATOM 223 O CYS A 18 -10.286 -4.006 -2.523 1.00 0.00 O ATOM 224 CB CYS A 18 -7.337 -4.014 -0.962 1.00 0.00 C ATOM 225 SG CYS A 18 -6.879 -2.296 -0.562 1.00 0.00 S ATOM 0 H CYS A 18 -6.552 -2.824 -3.212 1.00 0.00 H new ATOM 0 HA CYS A 18 -8.100 -5.256 -2.541 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -8.079 -4.358 -0.241 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -6.459 -4.650 -0.844 1.00 0.00 H new ATOM 230 N GLY A 19 -9.090 -2.103 -2.644 1.00 0.00 N ATOM 231 CA GLY A 19 -10.269 -1.269 -2.789 1.00 0.00 C ATOM 232 C GLY A 19 -10.337 -0.174 -1.744 1.00 0.00 C ATOM 233 O GLY A 19 -11.421 0.201 -1.295 1.00 0.00 O ATOM 0 H GLY A 19 -8.204 -1.597 -2.646 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -10.272 -0.820 -3.782 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -11.161 -1.891 -2.717 1.00 0.00 H new ATOM 237 N LYS A 20 -9.176 0.342 -1.354 1.00 0.00 N ATOM 238 CA LYS A 20 -9.107 1.401 -0.355 1.00 0.00 C ATOM 239 C LYS A 20 -8.958 2.767 -1.018 1.00 0.00 C ATOM 240 O LYS A 20 -8.811 2.863 -2.237 1.00 0.00 O ATOM 241 CB LYS A 20 -7.935 1.156 0.598 1.00 0.00 C ATOM 242 CG LYS A 20 -8.246 0.158 1.701 1.00 0.00 C ATOM 243 CD LYS A 20 -7.125 0.090 2.724 1.00 0.00 C ATOM 244 CE LYS A 20 -7.327 1.104 3.840 1.00 0.00 C ATOM 245 NZ LYS A 20 -6.952 2.480 3.414 1.00 0.00 N ATOM 0 H LYS A 20 -8.270 0.043 -1.715 1.00 0.00 H new ATOM 0 HA LYS A 20 -10.038 1.391 0.212 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.080 0.797 0.025 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.640 2.103 1.049 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -9.175 0.440 2.196 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.403 -0.829 1.266 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.077 -0.913 3.147 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.170 0.274 2.232 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.370 1.093 4.156 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.729 0.816 4.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.661 3.034 4.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.164 2.431 2.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.769 2.938 2.962 1.00 0.00 H new ATOM 259 N VAL A 21 -8.996 3.820 -0.209 1.00 0.00 N ATOM 260 CA VAL A 21 -8.863 5.180 -0.718 1.00 0.00 C ATOM 261 C VAL A 21 -8.039 6.044 0.231 1.00 0.00 C ATOM 262 O VAL A 21 -7.971 5.776 1.431 1.00 0.00 O ATOM 263 CB VAL A 21 -10.240 5.838 -0.928 1.00 0.00 C ATOM 264 CG1 VAL A 21 -10.107 7.098 -1.770 1.00 0.00 C ATOM 265 CG2 VAL A 21 -11.206 4.856 -1.573 1.00 0.00 C ATOM 0 H VAL A 21 -9.118 3.758 0.802 1.00 0.00 H new ATOM 0 HA VAL A 21 -8.352 5.110 -1.678 1.00 0.00 H new ATOM 0 HB VAL A 21 -10.641 6.121 0.045 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -11.090 7.549 -1.908 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -9.451 7.806 -1.264 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -9.685 6.843 -2.742 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -12.174 5.337 -1.714 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -10.813 4.541 -2.540 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -11.324 3.985 -0.928 1.00 0.00 H new ATOM 275 N PHE A 22 -7.415 7.083 -0.315 1.00 0.00 N ATOM 276 CA PHE A 22 -6.595 7.986 0.483 1.00 0.00 C ATOM 277 C PHE A 22 -6.710 9.420 -0.028 1.00 0.00 C ATOM 278 O PHE A 22 -6.978 9.652 -1.207 1.00 0.00 O ATOM 279 CB PHE A 22 -5.131 7.540 0.455 1.00 0.00 C ATOM 280 CG PHE A 22 -4.942 6.087 0.788 1.00 0.00 C ATOM 281 CD1 PHE A 22 -5.028 5.120 -0.201 1.00 0.00 C ATOM 282 CD2 PHE A 22 -4.677 5.689 2.088 1.00 0.00 C ATOM 283 CE1 PHE A 22 -4.854 3.783 0.103 1.00 0.00 C ATOM 284 CE2 PHE A 22 -4.502 4.354 2.397 1.00 0.00 C ATOM 285 CZ PHE A 22 -4.590 3.399 1.403 1.00 0.00 C ATOM 0 H PHE A 22 -7.462 7.320 -1.306 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.958 7.954 1.510 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.719 7.735 -0.535 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.562 8.144 1.162 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -5.233 5.414 -1.220 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.606 6.431 2.869 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -4.925 3.038 -0.676 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.297 4.057 3.415 1.00 0.00 H new ATOM 0 HZ PHE A 22 -4.453 2.355 1.642 1.00 0.00 H new ATOM 295 N THR A 23 -6.508 10.380 0.870 1.00 0.00 N ATOM 296 CA THR A 23 -6.591 11.790 0.512 1.00 0.00 C ATOM 297 C THR A 23 -5.228 12.333 0.097 1.00 0.00 C ATOM 298 O THR A 23 -5.043 13.544 -0.022 1.00 0.00 O ATOM 299 CB THR A 23 -7.134 12.635 1.680 1.00 0.00 C ATOM 300 OG1 THR A 23 -7.309 13.993 1.262 1.00 0.00 O ATOM 301 CG2 THR A 23 -6.188 12.583 2.870 1.00 0.00 C ATOM 0 H THR A 23 -6.286 10.206 1.850 1.00 0.00 H new ATOM 0 HA THR A 23 -7.280 11.863 -0.330 1.00 0.00 H new ATOM 0 HB THR A 23 -8.096 12.222 1.982 1.00 0.00 H new ATOM 0 HG1 THR A 23 -6.526 14.280 0.748 1.00 0.00 H new ATOM 0 HG21 THR A 23 -6.592 13.187 3.683 1.00 0.00 H new ATOM 0 HG22 THR A 23 -6.080 11.551 3.204 1.00 0.00 H new ATOM 0 HG23 THR A 23 -5.213 12.974 2.577 1.00 0.00 H new ATOM 309 N GLN A 24 -4.278 11.430 -0.121 1.00 0.00 N ATOM 310 CA GLN A 24 -2.932 11.821 -0.523 1.00 0.00 C ATOM 311 C GLN A 24 -2.233 10.684 -1.262 1.00 0.00 C ATOM 312 O GLN A 24 -2.435 9.511 -0.950 1.00 0.00 O ATOM 313 CB GLN A 24 -2.110 12.230 0.701 1.00 0.00 C ATOM 314 CG GLN A 24 -2.505 13.582 1.273 1.00 0.00 C ATOM 315 CD GLN A 24 -1.367 14.257 2.013 1.00 0.00 C ATOM 316 OE1 GLN A 24 -0.256 13.730 2.082 1.00 0.00 O ATOM 317 NE2 GLN A 24 -1.638 15.430 2.573 1.00 0.00 N ATOM 0 H GLN A 24 -4.415 10.424 -0.026 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.015 12.673 -1.198 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -2.222 11.470 1.475 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.055 12.254 0.429 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -2.842 14.230 0.464 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -3.349 13.453 1.951 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -2.573 15.830 2.491 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -0.912 15.931 3.085 1.00 0.00 H new ATOM 326 N ASN A 25 -1.410 11.040 -2.243 1.00 0.00 N ATOM 327 CA ASN A 25 -0.682 10.049 -3.027 1.00 0.00 C ATOM 328 C ASN A 25 0.348 9.324 -2.166 1.00 0.00 C ATOM 329 O ASN A 25 0.663 8.159 -2.406 1.00 0.00 O ATOM 330 CB ASN A 25 0.011 10.718 -4.216 1.00 0.00 C ATOM 331 CG ASN A 25 0.756 9.724 -5.086 1.00 0.00 C ATOM 332 OD1 ASN A 25 1.984 9.649 -5.049 1.00 0.00 O ATOM 333 ND2 ASN A 25 0.014 8.955 -5.874 1.00 0.00 N ATOM 0 H ASN A 25 -1.231 12.007 -2.514 1.00 0.00 H new ATOM 0 HA ASN A 25 -1.399 9.317 -3.398 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -0.732 11.239 -4.820 1.00 0.00 H new ATOM 0 HB3 ASN A 25 0.709 11.471 -3.850 1.00 0.00 H new ATOM 0 HD21 ASN A 25 0.459 8.267 -6.482 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -1.001 9.052 -5.872 1.00 0.00 H new ATOM 340 N SER A 26 0.870 10.023 -1.163 1.00 0.00 N ATOM 341 CA SER A 26 1.867 9.447 -0.268 1.00 0.00 C ATOM 342 C SER A 26 1.292 8.256 0.492 1.00 0.00 C ATOM 343 O SER A 26 1.855 7.161 0.471 1.00 0.00 O ATOM 344 CB SER A 26 2.366 10.503 0.720 1.00 0.00 C ATOM 345 OG SER A 26 2.841 11.653 0.041 1.00 0.00 O ATOM 0 H SER A 26 0.619 10.988 -0.950 1.00 0.00 H new ATOM 0 HA SER A 26 2.705 9.100 -0.873 1.00 0.00 H new ATOM 0 HB2 SER A 26 1.558 10.784 1.396 1.00 0.00 H new ATOM 0 HB3 SER A 26 3.164 10.084 1.333 1.00 0.00 H new ATOM 0 HG SER A 26 3.153 12.313 0.695 1.00 0.00 H new ATOM 351 N HIS A 27 0.165 8.477 1.162 1.00 0.00 N ATOM 352 CA HIS A 27 -0.488 7.422 1.929 1.00 0.00 C ATOM 353 C HIS A 27 -0.787 6.215 1.046 1.00 0.00 C ATOM 354 O HIS A 27 -0.612 5.069 1.463 1.00 0.00 O ATOM 355 CB HIS A 27 -1.782 7.944 2.554 1.00 0.00 C ATOM 356 CG HIS A 27 -1.608 9.225 3.311 1.00 0.00 C ATOM 357 ND1 HIS A 27 -2.612 10.159 3.450 1.00 0.00 N ATOM 358 CD2 HIS A 27 -0.537 9.723 3.973 1.00 0.00 C ATOM 359 CE1 HIS A 27 -2.166 11.178 4.164 1.00 0.00 C ATOM 360 NE2 HIS A 27 -0.910 10.938 4.494 1.00 0.00 N ATOM 0 H HIS A 27 -0.315 9.377 1.189 1.00 0.00 H new ATOM 0 HA HIS A 27 0.191 7.110 2.723 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -2.521 8.094 1.767 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -2.183 7.186 3.227 1.00 0.00 H new ATOM 0 HD2 HIS A 27 0.430 9.253 4.073 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -2.733 12.058 4.432 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -0.314 11.555 5.046 1.00 0.00 H new ATOM 368 N LEU A 28 -1.239 6.478 -0.175 1.00 0.00 N ATOM 369 CA LEU A 28 -1.563 5.413 -1.117 1.00 0.00 C ATOM 370 C LEU A 28 -0.306 4.663 -1.545 1.00 0.00 C ATOM 371 O LEU A 28 -0.327 3.445 -1.720 1.00 0.00 O ATOM 372 CB LEU A 28 -2.270 5.989 -2.346 1.00 0.00 C ATOM 373 CG LEU A 28 -2.414 5.046 -3.541 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.165 3.786 -3.139 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.122 5.747 -4.691 1.00 0.00 C ATOM 0 H LEU A 28 -1.389 7.420 -0.536 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.230 4.711 -0.617 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.265 6.318 -2.047 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.725 6.875 -2.672 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.417 4.759 -3.875 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -3.258 3.127 -4.002 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.618 3.273 -2.348 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -4.158 4.054 -2.778 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.216 5.061 -5.533 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.114 6.064 -4.369 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.544 6.619 -4.996 1.00 0.00 H new ATOM 387 N ALA A 29 0.789 5.398 -1.710 1.00 0.00 N ATOM 388 CA ALA A 29 2.056 4.802 -2.112 1.00 0.00 C ATOM 389 C ALA A 29 2.612 3.900 -1.015 1.00 0.00 C ATOM 390 O ALA A 29 2.995 2.759 -1.272 1.00 0.00 O ATOM 391 CB ALA A 29 3.062 5.888 -2.464 1.00 0.00 C ATOM 0 H ALA A 29 0.823 6.408 -1.571 1.00 0.00 H new ATOM 0 HA ALA A 29 1.876 4.188 -2.994 1.00 0.00 H new ATOM 0 HB1 ALA A 29 4.004 5.428 -2.763 1.00 0.00 H new ATOM 0 HB2 ALA A 29 2.675 6.490 -3.286 1.00 0.00 H new ATOM 0 HB3 ALA A 29 3.228 6.525 -1.595 1.00 0.00 H new ATOM 397 N ARG A 30 2.653 4.419 0.208 1.00 0.00 N ATOM 398 CA ARG A 30 3.163 3.661 1.343 1.00 0.00 C ATOM 399 C ARG A 30 2.255 2.476 1.658 1.00 0.00 C ATOM 400 O ARG A 30 2.720 1.423 2.097 1.00 0.00 O ATOM 401 CB ARG A 30 3.286 4.563 2.572 1.00 0.00 C ATOM 402 CG ARG A 30 1.951 4.910 3.210 1.00 0.00 C ATOM 403 CD ARG A 30 2.130 5.805 4.426 1.00 0.00 C ATOM 404 NE ARG A 30 2.945 5.171 5.458 1.00 0.00 N ATOM 405 CZ ARG A 30 2.909 5.518 6.740 1.00 0.00 C ATOM 406 NH1 ARG A 30 2.101 6.489 7.144 1.00 0.00 N ATOM 407 NH2 ARG A 30 3.681 4.894 7.620 1.00 0.00 N ATOM 0 H ARG A 30 2.339 5.362 0.438 1.00 0.00 H new ATOM 0 HA ARG A 30 4.150 3.281 1.079 1.00 0.00 H new ATOM 0 HB2 ARG A 30 3.915 4.070 3.313 1.00 0.00 H new ATOM 0 HB3 ARG A 30 3.793 5.485 2.286 1.00 0.00 H new ATOM 0 HG2 ARG A 30 1.316 5.411 2.479 1.00 0.00 H new ATOM 0 HG3 ARG A 30 1.438 3.994 3.503 1.00 0.00 H new ATOM 0 HD2 ARG A 30 2.596 6.742 4.121 1.00 0.00 H new ATOM 0 HD3 ARG A 30 1.153 6.055 4.839 1.00 0.00 H new ATOM 0 HE ARG A 30 3.577 4.420 5.180 1.00 0.00 H new ATOM 0 HH11 ARG A 30 1.506 6.971 6.470 1.00 0.00 H new ATOM 0 HH12 ARG A 30 2.075 6.754 8.129 1.00 0.00 H new ATOM 0 HH21 ARG A 30 4.303 4.147 7.313 1.00 0.00 H new ATOM 0 HH22 ARG A 30 3.652 5.162 8.604 1.00 0.00 H new ATOM 421 N HIS A 31 0.957 2.655 1.431 1.00 0.00 N ATOM 422 CA HIS A 31 -0.016 1.600 1.690 1.00 0.00 C ATOM 423 C HIS A 31 0.245 0.389 0.800 1.00 0.00 C ATOM 424 O HIS A 31 0.303 -0.744 1.279 1.00 0.00 O ATOM 425 CB HIS A 31 -1.436 2.120 1.461 1.00 0.00 C ATOM 426 CG HIS A 31 -2.441 1.034 1.229 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.806 0.126 2.201 1.00 0.00 N ATOM 428 CD2 HIS A 31 -3.162 0.714 0.129 1.00 0.00 C ATOM 429 CE1 HIS A 31 -3.705 -0.706 1.708 1.00 0.00 C ATOM 430 NE2 HIS A 31 -3.939 -0.370 0.452 1.00 0.00 N ATOM 0 H HIS A 31 0.555 3.520 1.069 1.00 0.00 H new ATOM 0 HA HIS A 31 0.087 1.292 2.731 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.742 2.709 2.326 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.434 2.792 0.603 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.439 0.101 3.152 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -3.131 1.218 -0.826 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -4.170 -1.522 2.241 1.00 0.00 H new ATOM 438 N ARG A 32 0.400 0.636 -0.496 1.00 0.00 N ATOM 439 CA ARG A 32 0.653 -0.435 -1.453 1.00 0.00 C ATOM 440 C ARG A 32 1.603 -1.475 -0.866 1.00 0.00 C ATOM 441 O ARG A 32 1.548 -2.652 -1.225 1.00 0.00 O ATOM 442 CB ARG A 32 1.240 0.135 -2.746 1.00 0.00 C ATOM 443 CG ARG A 32 0.206 0.791 -3.646 1.00 0.00 C ATOM 444 CD ARG A 32 0.822 1.252 -4.958 1.00 0.00 C ATOM 445 NE ARG A 32 1.019 0.144 -5.889 1.00 0.00 N ATOM 446 CZ ARG A 32 1.874 0.182 -6.905 1.00 0.00 C ATOM 447 NH1 ARG A 32 2.607 1.266 -7.119 1.00 0.00 N ATOM 448 NH2 ARG A 32 1.998 -0.867 -7.709 1.00 0.00 N ATOM 0 H ARG A 32 0.355 1.568 -0.908 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.297 -0.920 -1.676 1.00 0.00 H new ATOM 0 HB2 ARG A 32 2.008 0.867 -2.495 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.732 -0.667 -3.296 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -0.601 0.087 -3.849 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.237 1.644 -3.132 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.178 2.001 -5.418 1.00 0.00 H new ATOM 0 HD3 ARG A 32 1.780 1.733 -4.760 1.00 0.00 H new ATOM 0 HE ARG A 32 0.470 -0.705 -5.752 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.515 2.074 -6.503 1.00 0.00 H new ATOM 0 HH12 ARG A 32 3.263 1.292 -7.900 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.437 -1.703 -7.547 1.00 0.00 H new ATOM 0 HH22 ARG A 32 2.655 -0.837 -8.489 1.00 0.00 H new ATOM 462 N ARG A 33 2.472 -1.033 0.036 1.00 0.00 N ATOM 463 CA ARG A 33 3.435 -1.925 0.671 1.00 0.00 C ATOM 464 C ARG A 33 2.736 -3.140 1.273 1.00 0.00 C ATOM 465 O ARG A 33 3.159 -4.278 1.069 1.00 0.00 O ATOM 466 CB ARG A 33 4.213 -1.181 1.757 1.00 0.00 C ATOM 467 CG ARG A 33 5.138 -0.104 1.215 1.00 0.00 C ATOM 468 CD ARG A 33 6.291 -0.705 0.426 1.00 0.00 C ATOM 469 NE ARG A 33 7.417 0.217 0.313 1.00 0.00 N ATOM 470 CZ ARG A 33 8.207 0.541 1.330 1.00 0.00 C ATOM 471 NH1 ARG A 33 7.995 0.020 2.531 1.00 0.00 N ATOM 472 NH2 ARG A 33 9.212 1.388 1.148 1.00 0.00 N ATOM 0 H ARG A 33 2.529 -0.062 0.344 1.00 0.00 H new ATOM 0 HA ARG A 33 4.131 -2.270 -0.093 1.00 0.00 H new ATOM 0 HB2 ARG A 33 3.506 -0.725 2.451 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.801 -1.900 2.327 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.573 0.574 0.576 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.531 0.489 2.041 1.00 0.00 H new ATOM 0 HD2 ARG A 33 6.622 -1.623 0.911 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.945 -0.978 -0.571 1.00 0.00 H new ATOM 0 HE ARG A 33 7.608 0.636 -0.597 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.224 -0.631 2.675 1.00 0.00 H new ATOM 0 HH12 ARG A 33 8.603 0.271 3.310 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.379 1.791 0.226 1.00 0.00 H new ATOM 0 HH22 ARG A 33 9.818 1.636 1.930 1.00 0.00 H new ATOM 486 N VAL A 34 1.662 -2.891 2.016 1.00 0.00 N ATOM 487 CA VAL A 34 0.903 -3.964 2.647 1.00 0.00 C ATOM 488 C VAL A 34 0.682 -5.122 1.681 1.00 0.00 C ATOM 489 O VAL A 34 0.440 -6.255 2.099 1.00 0.00 O ATOM 490 CB VAL A 34 -0.463 -3.463 3.153 1.00 0.00 C ATOM 491 CG1 VAL A 34 -0.280 -2.321 4.141 1.00 0.00 C ATOM 492 CG2 VAL A 34 -1.338 -3.034 1.985 1.00 0.00 C ATOM 0 H VAL A 34 1.298 -1.955 2.196 1.00 0.00 H new ATOM 0 HA VAL A 34 1.491 -4.311 3.497 1.00 0.00 H new ATOM 0 HB VAL A 34 -0.963 -4.282 3.670 1.00 0.00 H new ATOM 0 HG11 VAL A 34 -1.256 -1.980 4.488 1.00 0.00 H new ATOM 0 HG12 VAL A 34 0.307 -2.667 4.992 1.00 0.00 H new ATOM 0 HG13 VAL A 34 0.240 -1.497 3.652 1.00 0.00 H new ATOM 0 HG21 VAL A 34 -2.299 -2.683 2.360 1.00 0.00 H new ATOM 0 HG22 VAL A 34 -0.846 -2.230 1.438 1.00 0.00 H new ATOM 0 HG23 VAL A 34 -1.496 -3.882 1.318 1.00 0.00 H new ATOM 502 N HIS A 35 0.766 -4.831 0.387 1.00 0.00 N ATOM 503 CA HIS A 35 0.576 -5.849 -0.640 1.00 0.00 C ATOM 504 C HIS A 35 1.915 -6.431 -1.083 1.00 0.00 C ATOM 505 O HIS A 35 2.193 -7.611 -0.870 1.00 0.00 O ATOM 506 CB HIS A 35 -0.160 -5.259 -1.843 1.00 0.00 C ATOM 507 CG HIS A 35 -1.573 -4.860 -1.544 1.00 0.00 C ATOM 508 ND1 HIS A 35 -2.581 -5.773 -1.320 1.00 0.00 N ATOM 509 CD2 HIS A 35 -2.142 -3.637 -1.432 1.00 0.00 C ATOM 510 CE1 HIS A 35 -3.710 -5.129 -1.084 1.00 0.00 C ATOM 511 NE2 HIS A 35 -3.471 -3.831 -1.145 1.00 0.00 N ATOM 0 H HIS A 35 0.964 -3.898 0.025 1.00 0.00 H new ATOM 0 HA HIS A 35 -0.026 -6.652 -0.214 1.00 0.00 H new ATOM 0 HB2 HIS A 35 0.387 -4.387 -2.201 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -0.161 -5.989 -2.652 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -2.472 -6.787 -1.334 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.644 -2.686 -1.547 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -4.666 -5.586 -0.876 1.00 0.00 H new ATOM 519 N THR A 36 2.742 -5.594 -1.702 1.00 0.00 N ATOM 520 CA THR A 36 4.051 -6.025 -2.177 1.00 0.00 C ATOM 521 C THR A 36 5.004 -6.272 -1.014 1.00 0.00 C ATOM 522 O THR A 36 5.686 -5.357 -0.552 1.00 0.00 O ATOM 523 CB THR A 36 4.675 -4.984 -3.126 1.00 0.00 C ATOM 524 OG1 THR A 36 6.079 -5.229 -3.266 1.00 0.00 O ATOM 525 CG2 THR A 36 4.450 -3.573 -2.604 1.00 0.00 C ATOM 0 H THR A 36 2.528 -4.614 -1.886 1.00 0.00 H new ATOM 0 HA THR A 36 3.898 -6.957 -2.722 1.00 0.00 H new ATOM 0 HB THR A 36 4.192 -5.075 -4.099 1.00 0.00 H new ATOM 0 HG1 THR A 36 6.468 -4.564 -3.872 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.899 -2.855 -3.290 1.00 0.00 H new ATOM 0 HG22 THR A 36 3.380 -3.380 -2.526 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.909 -3.471 -1.621 1.00 0.00 H new ATOM 533 N GLY A 37 5.048 -7.515 -0.544 1.00 0.00 N ATOM 534 CA GLY A 37 5.923 -7.859 0.562 1.00 0.00 C ATOM 535 C GLY A 37 5.512 -9.148 1.246 1.00 0.00 C ATOM 536 O GLY A 37 5.196 -9.155 2.435 1.00 0.00 O ATOM 0 H GLY A 37 4.494 -8.290 -0.909 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.945 -7.955 0.196 1.00 0.00 H new ATOM 0 HA3 GLY A 37 5.920 -7.048 1.290 1.00 0.00 H new ATOM 540 N GLY A 38 5.515 -10.243 0.492 1.00 0.00 N ATOM 541 CA GLY A 38 5.136 -11.528 1.050 1.00 0.00 C ATOM 542 C GLY A 38 4.095 -12.241 0.210 1.00 0.00 C ATOM 543 O GLY A 38 4.398 -12.749 -0.869 1.00 0.00 O ATOM 0 H GLY A 38 5.773 -10.263 -0.495 1.00 0.00 H new ATOM 0 HA2 GLY A 38 6.021 -12.158 1.137 1.00 0.00 H new ATOM 0 HA3 GLY A 38 4.747 -11.382 2.058 1.00 0.00 H new ATOM 547 N LYS A 39 2.863 -12.280 0.706 1.00 0.00 N ATOM 548 CA LYS A 39 1.772 -12.935 -0.005 1.00 0.00 C ATOM 549 C LYS A 39 1.288 -12.077 -1.170 1.00 0.00 C ATOM 550 O LYS A 39 1.067 -10.874 -1.036 1.00 0.00 O ATOM 551 CB LYS A 39 0.610 -13.218 0.950 1.00 0.00 C ATOM 552 CG LYS A 39 -0.412 -14.194 0.393 1.00 0.00 C ATOM 553 CD LYS A 39 -1.382 -14.659 1.466 1.00 0.00 C ATOM 554 CE LYS A 39 -2.352 -13.555 1.858 1.00 0.00 C ATOM 555 NZ LYS A 39 -2.963 -13.801 3.193 1.00 0.00 N ATOM 0 H LYS A 39 2.595 -11.865 1.599 1.00 0.00 H new ATOM 0 HA LYS A 39 2.146 -13.878 -0.402 1.00 0.00 H new ATOM 0 HB2 LYS A 39 1.007 -13.615 1.884 1.00 0.00 H new ATOM 0 HB3 LYS A 39 0.111 -12.279 1.189 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -0.965 -13.720 -0.418 1.00 0.00 H new ATOM 0 HG3 LYS A 39 0.101 -15.056 -0.033 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -1.940 -15.523 1.104 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -0.825 -14.984 2.345 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -1.829 -12.599 1.869 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -3.139 -13.479 1.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -3.703 -13.093 3.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -3.382 -14.752 3.213 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -2.231 -13.730 3.928 1.00 0.00 H new ATOM 569 N PRO A 40 1.119 -12.709 -2.341 1.00 0.00 N ATOM 570 CA PRO A 40 0.658 -12.023 -3.551 1.00 0.00 C ATOM 571 C PRO A 40 -0.804 -11.599 -3.456 1.00 0.00 C ATOM 572 O PRO A 40 -1.142 -10.441 -3.700 1.00 0.00 O ATOM 573 CB PRO A 40 0.839 -13.076 -4.647 1.00 0.00 C ATOM 574 CG PRO A 40 0.768 -14.381 -3.934 1.00 0.00 C ATOM 575 CD PRO A 40 1.364 -14.142 -2.574 1.00 0.00 C ATOM 0 HA PRO A 40 1.210 -11.101 -3.732 1.00 0.00 H new ATOM 0 HB2 PRO A 40 0.060 -12.996 -5.405 1.00 0.00 H new ATOM 0 HB3 PRO A 40 1.794 -12.955 -5.158 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -0.263 -14.726 -3.853 1.00 0.00 H new ATOM 0 HG3 PRO A 40 1.321 -15.151 -4.473 1.00 0.00 H new ATOM 0 HD2 PRO A 40 0.888 -14.760 -1.813 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.428 -14.376 -2.555 1.00 0.00 H new ATOM 583 N SER A 41 -1.668 -12.545 -3.100 1.00 0.00 N ATOM 584 CA SER A 41 -3.094 -12.270 -2.976 1.00 0.00 C ATOM 585 C SER A 41 -3.839 -13.492 -2.448 1.00 0.00 C ATOM 586 O SER A 41 -3.260 -14.566 -2.291 1.00 0.00 O ATOM 587 CB SER A 41 -3.674 -11.850 -4.328 1.00 0.00 C ATOM 588 OG SER A 41 -4.998 -11.366 -4.187 1.00 0.00 O ATOM 0 H SER A 41 -1.405 -13.508 -2.893 1.00 0.00 H new ATOM 0 HA SER A 41 -3.221 -11.453 -2.265 1.00 0.00 H new ATOM 0 HB2 SER A 41 -3.046 -11.077 -4.772 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.665 -12.700 -5.011 1.00 0.00 H new ATOM 0 HG SER A 41 -5.345 -11.103 -5.065 1.00 0.00 H new ATOM 594 N GLY A 42 -5.129 -13.319 -2.174 1.00 0.00 N ATOM 595 CA GLY A 42 -5.933 -14.415 -1.666 1.00 0.00 C ATOM 596 C GLY A 42 -5.394 -14.975 -0.364 1.00 0.00 C ATOM 597 O GLY A 42 -4.188 -14.983 -0.119 1.00 0.00 O ATOM 0 H GLY A 42 -5.631 -12.439 -2.295 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -6.956 -14.071 -1.514 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -5.971 -15.209 -2.411 1.00 0.00 H new ATOM 601 N PRO A 43 -6.302 -15.455 0.499 1.00 0.00 N ATOM 602 CA PRO A 43 -5.935 -16.026 1.798 1.00 0.00 C ATOM 603 C PRO A 43 -5.215 -17.363 1.660 1.00 0.00 C ATOM 604 O PRO A 43 -4.518 -17.801 2.575 1.00 0.00 O ATOM 605 CB PRO A 43 -7.284 -16.215 2.496 1.00 0.00 C ATOM 606 CG PRO A 43 -8.270 -16.346 1.387 1.00 0.00 C ATOM 607 CD PRO A 43 -7.757 -15.477 0.272 1.00 0.00 C ATOM 0 HA PRO A 43 -5.243 -15.385 2.344 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -7.281 -17.102 3.130 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -7.520 -15.366 3.137 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -8.359 -17.383 1.064 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -9.262 -16.026 1.707 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -8.005 -15.890 -0.706 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -8.185 -14.476 0.313 1.00 0.00 H new ATOM 615 N SER A 44 -5.388 -18.008 0.510 1.00 0.00 N ATOM 616 CA SER A 44 -4.757 -19.297 0.254 1.00 0.00 C ATOM 617 C SER A 44 -4.886 -20.215 1.466 1.00 0.00 C ATOM 618 O SER A 44 -3.948 -20.928 1.822 1.00 0.00 O ATOM 619 CB SER A 44 -3.281 -19.105 -0.099 1.00 0.00 C ATOM 620 OG SER A 44 -2.612 -18.350 0.897 1.00 0.00 O ATOM 0 H SER A 44 -5.960 -17.658 -0.259 1.00 0.00 H new ATOM 0 HA SER A 44 -5.267 -19.763 -0.589 1.00 0.00 H new ATOM 0 HB2 SER A 44 -2.800 -20.077 -0.207 1.00 0.00 H new ATOM 0 HB3 SER A 44 -3.197 -18.599 -1.061 1.00 0.00 H new ATOM 0 HG SER A 44 -3.116 -18.396 1.736 1.00 0.00 H new ATOM 626 N SER A 45 -6.057 -20.193 2.095 1.00 0.00 N ATOM 627 CA SER A 45 -6.310 -21.020 3.269 1.00 0.00 C ATOM 628 C SER A 45 -7.284 -22.147 2.940 1.00 0.00 C ATOM 629 O SER A 45 -7.902 -22.158 1.876 1.00 0.00 O ATOM 630 CB SER A 45 -6.866 -20.166 4.410 1.00 0.00 C ATOM 631 OG SER A 45 -5.956 -19.142 4.772 1.00 0.00 O ATOM 0 H SER A 45 -6.845 -19.611 1.811 1.00 0.00 H new ATOM 0 HA SER A 45 -5.364 -21.461 3.583 1.00 0.00 H new ATOM 0 HB2 SER A 45 -7.815 -19.723 4.108 1.00 0.00 H new ATOM 0 HB3 SER A 45 -7.070 -20.797 5.275 1.00 0.00 H new ATOM 0 HG SER A 45 -5.540 -18.774 3.965 1.00 0.00 H new ATOM 637 N GLY A 46 -7.416 -23.095 3.863 1.00 0.00 N ATOM 638 CA GLY A 46 -8.316 -24.214 3.653 1.00 0.00 C ATOM 639 C GLY A 46 -8.655 -24.934 4.943 1.00 0.00 C ATOM 640 O GLY A 46 -9.256 -24.327 5.828 1.00 0.00 O ATOM 0 H GLY A 46 -6.916 -23.108 4.752 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -9.234 -23.856 3.188 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -7.860 -24.918 2.957 1.00 0.00 H new TER 644 GLY A 46 HETATM 645 ZN ZN A 201 -4.657 -1.825 -1.240 1.00 0.00 ZN