USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 308 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= 0.0357 (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 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -138:sc= -0.631 (180deg=-3.05!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 137:sc= 1.21 (180deg=-0.891) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.457 K(o=-0.46,f=-3!) USER MOD Single : A 25 ASN : amide:sc= -0.0475 K(o=-0.047,f=-1.8!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -0.726 K(o=-0.73,f=-0.18) USER MOD Single : A 36 THR OG1 : rot 180:sc= -0.0934 USER MOD Single : A 39 LYS NZ :NH3+ -161:sc= -1.42 (180deg=-2.16!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0.00478 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.913 -34.964 6.039 1.00 0.00 N ATOM 2 CA GLY A 1 6.120 -33.530 6.105 1.00 0.00 C ATOM 3 C GLY A 1 4.821 -32.762 6.247 1.00 0.00 C ATOM 4 O GLY A 1 3.853 -33.265 6.816 1.00 0.00 O ATOM 0 H1 GLY A 1 6.632 -35.445 6.616 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.966 -35.195 6.402 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.993 -35.281 5.052 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.769 -33.298 6.949 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.637 -33.199 5.205 1.00 0.00 H new ATOM 8 N SER A 2 4.800 -31.538 5.728 1.00 0.00 N ATOM 9 CA SER A 2 3.611 -30.697 5.804 1.00 0.00 C ATOM 10 C SER A 2 3.127 -30.313 4.409 1.00 0.00 C ATOM 11 O SER A 2 3.810 -30.556 3.414 1.00 0.00 O ATOM 12 CB SER A 2 3.904 -29.436 6.619 1.00 0.00 C ATOM 13 OG SER A 2 4.188 -29.757 7.970 1.00 0.00 O ATOM 0 H SER A 2 5.592 -31.107 5.251 1.00 0.00 H new ATOM 0 HA SER A 2 2.824 -31.267 6.299 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.750 -28.905 6.182 1.00 0.00 H new ATOM 0 HB3 SER A 2 3.048 -28.763 6.574 1.00 0.00 H new ATOM 0 HG SER A 2 4.374 -28.935 8.470 1.00 0.00 H new ATOM 19 N SER A 3 1.944 -29.711 4.345 1.00 0.00 N ATOM 20 CA SER A 3 1.365 -29.296 3.072 1.00 0.00 C ATOM 21 C SER A 3 1.432 -27.780 2.913 1.00 0.00 C ATOM 22 O SER A 3 1.997 -27.270 1.947 1.00 0.00 O ATOM 23 CB SER A 3 -0.087 -29.767 2.970 1.00 0.00 C ATOM 24 OG SER A 3 -0.168 -31.181 3.019 1.00 0.00 O ATOM 0 H SER A 3 1.367 -29.500 5.159 1.00 0.00 H new ATOM 0 HA SER A 3 1.945 -29.754 2.271 1.00 0.00 H new ATOM 0 HB2 SER A 3 -0.670 -29.338 3.785 1.00 0.00 H new ATOM 0 HB3 SER A 3 -0.525 -29.406 2.039 1.00 0.00 H new ATOM 0 HG SER A 3 -1.106 -31.457 2.954 1.00 0.00 H new ATOM 30 N GLY A 4 0.850 -27.065 3.871 1.00 0.00 N ATOM 31 CA GLY A 4 0.853 -25.615 3.820 1.00 0.00 C ATOM 32 C GLY A 4 -0.499 -25.019 4.157 1.00 0.00 C ATOM 33 O GLY A 4 -1.344 -24.844 3.279 1.00 0.00 O ATOM 0 H GLY A 4 0.377 -27.464 4.681 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.599 -25.232 4.516 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.151 -25.290 2.823 1.00 0.00 H new ATOM 37 N SER A 5 -0.706 -24.708 5.433 1.00 0.00 N ATOM 38 CA SER A 5 -1.968 -24.134 5.885 1.00 0.00 C ATOM 39 C SER A 5 -1.933 -22.611 5.801 1.00 0.00 C ATOM 40 O SER A 5 -1.037 -21.969 6.349 1.00 0.00 O ATOM 41 CB SER A 5 -2.265 -24.570 7.321 1.00 0.00 C ATOM 42 OG SER A 5 -2.499 -25.966 7.392 1.00 0.00 O ATOM 0 H SER A 5 -0.016 -24.844 6.172 1.00 0.00 H new ATOM 0 HA SER A 5 -2.760 -24.499 5.231 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.427 -24.305 7.965 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.137 -24.033 7.695 1.00 0.00 H new ATOM 0 HG SER A 5 -2.685 -26.220 8.320 1.00 0.00 H new ATOM 48 N SER A 6 -2.914 -22.040 5.110 1.00 0.00 N ATOM 49 CA SER A 6 -2.995 -20.593 4.949 1.00 0.00 C ATOM 50 C SER A 6 -4.423 -20.102 5.163 1.00 0.00 C ATOM 51 O SER A 6 -5.383 -20.847 4.972 1.00 0.00 O ATOM 52 CB SER A 6 -2.505 -20.185 3.559 1.00 0.00 C ATOM 53 OG SER A 6 -1.145 -20.537 3.373 1.00 0.00 O ATOM 0 H SER A 6 -3.664 -22.558 4.652 1.00 0.00 H new ATOM 0 HA SER A 6 -2.355 -20.132 5.701 1.00 0.00 H new ATOM 0 HB2 SER A 6 -3.116 -20.670 2.798 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.627 -19.110 3.428 1.00 0.00 H new ATOM 0 HG SER A 6 -0.857 -20.267 2.476 1.00 0.00 H new ATOM 59 N GLY A 7 -4.555 -18.840 5.560 1.00 0.00 N ATOM 60 CA GLY A 7 -5.869 -18.269 5.794 1.00 0.00 C ATOM 61 C GLY A 7 -5.799 -16.855 6.336 1.00 0.00 C ATOM 62 O GLY A 7 -6.538 -16.496 7.253 1.00 0.00 O ATOM 0 H GLY A 7 -3.776 -18.203 5.724 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.433 -18.270 4.861 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.415 -18.898 6.497 1.00 0.00 H new ATOM 66 N THR A 8 -4.906 -16.049 5.769 1.00 0.00 N ATOM 67 CA THR A 8 -4.740 -14.668 6.203 1.00 0.00 C ATOM 68 C THR A 8 -5.631 -13.728 5.399 1.00 0.00 C ATOM 69 O THR A 8 -5.857 -13.938 4.208 1.00 0.00 O ATOM 70 CB THR A 8 -3.276 -14.209 6.067 1.00 0.00 C ATOM 71 OG1 THR A 8 -3.129 -12.881 6.583 1.00 0.00 O ATOM 72 CG2 THR A 8 -2.830 -14.245 4.613 1.00 0.00 C ATOM 0 H THR A 8 -4.287 -16.329 5.008 1.00 0.00 H new ATOM 0 HA THR A 8 -5.030 -14.630 7.253 1.00 0.00 H new ATOM 0 HB THR A 8 -2.650 -14.893 6.640 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.195 -12.597 6.494 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.793 -13.917 4.542 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.915 -15.262 4.231 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.462 -13.582 4.022 1.00 0.00 H new ATOM 80 N GLY A 9 -6.136 -12.690 6.059 1.00 0.00 N ATOM 81 CA GLY A 9 -6.998 -11.733 5.390 1.00 0.00 C ATOM 82 C GLY A 9 -6.346 -11.126 4.163 1.00 0.00 C ATOM 83 O GLY A 9 -5.210 -10.657 4.225 1.00 0.00 O ATOM 0 H GLY A 9 -5.963 -12.495 7.045 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.926 -12.225 5.099 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.264 -10.938 6.087 1.00 0.00 H new ATOM 87 N GLU A 10 -7.067 -11.135 3.046 1.00 0.00 N ATOM 88 CA GLU A 10 -6.550 -10.582 1.800 1.00 0.00 C ATOM 89 C GLU A 10 -7.350 -9.354 1.376 1.00 0.00 C ATOM 90 O GLU A 10 -8.408 -9.471 0.758 1.00 0.00 O ATOM 91 CB GLU A 10 -6.590 -11.638 0.693 1.00 0.00 C ATOM 92 CG GLU A 10 -7.992 -12.121 0.364 1.00 0.00 C ATOM 93 CD GLU A 10 -8.003 -13.509 -0.247 1.00 0.00 C ATOM 94 OE1 GLU A 10 -7.020 -13.865 -0.930 1.00 0.00 O ATOM 95 OE2 GLU A 10 -8.995 -14.240 -0.041 1.00 0.00 O ATOM 0 H GLU A 10 -8.010 -11.519 2.979 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.516 -10.280 1.967 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.136 -11.225 -0.208 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.982 -12.491 0.994 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -8.594 -12.123 1.273 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.461 -11.420 -0.327 1.00 0.00 H new ATOM 102 N LYS A 11 -6.836 -8.176 1.713 1.00 0.00 N ATOM 103 CA LYS A 11 -7.500 -6.924 1.368 1.00 0.00 C ATOM 104 C LYS A 11 -7.193 -6.525 -0.072 1.00 0.00 C ATOM 105 O LYS A 11 -6.099 -6.757 -0.586 1.00 0.00 O ATOM 106 CB LYS A 11 -7.062 -5.811 2.322 1.00 0.00 C ATOM 107 CG LYS A 11 -7.927 -5.700 3.566 1.00 0.00 C ATOM 108 CD LYS A 11 -7.802 -6.935 4.443 1.00 0.00 C ATOM 109 CE LYS A 11 -8.828 -7.993 4.067 1.00 0.00 C ATOM 110 NZ LYS A 11 -8.761 -9.176 4.968 1.00 0.00 N ATOM 0 H LYS A 11 -5.961 -8.062 2.225 1.00 0.00 H new ATOM 0 HA LYS A 11 -8.576 -7.073 1.464 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.029 -5.987 2.623 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.081 -4.860 1.790 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.636 -4.817 4.135 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.969 -5.563 3.275 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -6.799 -7.350 4.348 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.933 -6.655 5.488 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.828 -7.561 4.109 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.661 -8.311 3.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.852 -10.046 4.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.849 -9.180 5.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -9.535 -9.129 5.661 1.00 0.00 H new ATOM 124 N PRO A 12 -8.180 -5.908 -0.739 1.00 0.00 N ATOM 125 CA PRO A 12 -8.038 -5.461 -2.127 1.00 0.00 C ATOM 126 C PRO A 12 -7.078 -4.284 -2.262 1.00 0.00 C ATOM 127 O PRO A 12 -6.816 -3.807 -3.367 1.00 0.00 O ATOM 128 CB PRO A 12 -9.459 -5.039 -2.512 1.00 0.00 C ATOM 129 CG PRO A 12 -10.111 -4.684 -1.220 1.00 0.00 C ATOM 130 CD PRO A 12 -9.510 -5.599 -0.188 1.00 0.00 C ATOM 0 HA PRO A 12 -7.623 -6.241 -2.765 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.448 -4.191 -3.197 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.990 -5.848 -3.015 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.932 -3.639 -0.967 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.191 -4.817 -1.278 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.439 -5.115 0.786 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.108 -6.500 -0.053 1.00 0.00 H new ATOM 138 N TYR A 13 -6.557 -3.819 -1.132 1.00 0.00 N ATOM 139 CA TYR A 13 -5.627 -2.696 -1.124 1.00 0.00 C ATOM 140 C TYR A 13 -4.256 -3.127 -0.614 1.00 0.00 C ATOM 141 O TYR A 13 -4.129 -3.654 0.492 1.00 0.00 O ATOM 142 CB TYR A 13 -6.173 -1.561 -0.257 1.00 0.00 C ATOM 143 CG TYR A 13 -7.511 -1.032 -0.723 1.00 0.00 C ATOM 144 CD1 TYR A 13 -8.696 -1.638 -0.327 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.588 0.075 -1.559 1.00 0.00 C ATOM 146 CE1 TYR A 13 -9.920 -1.159 -0.751 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.808 0.563 -1.987 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.971 -0.058 -1.580 1.00 0.00 C ATOM 149 OH TYR A 13 -11.189 0.424 -2.004 1.00 0.00 O ATOM 0 H TYR A 13 -6.763 -4.202 -0.210 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.517 -2.341 -2.149 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.269 -1.914 0.770 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.452 -0.744 -0.247 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.660 -2.499 0.324 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.679 0.562 -1.880 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.832 -1.644 -0.435 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.851 1.425 -2.636 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.049 1.204 -2.581 1.00 0.00 H new ATOM 159 N LYS A 14 -3.230 -2.900 -1.427 1.00 0.00 N ATOM 160 CA LYS A 14 -1.866 -3.262 -1.060 1.00 0.00 C ATOM 161 C LYS A 14 -0.864 -2.273 -1.648 1.00 0.00 C ATOM 162 O LYS A 14 -0.944 -1.918 -2.824 1.00 0.00 O ATOM 163 CB LYS A 14 -1.545 -4.678 -1.543 1.00 0.00 C ATOM 164 CG LYS A 14 -0.061 -5.000 -1.537 1.00 0.00 C ATOM 165 CD LYS A 14 0.192 -6.469 -1.832 1.00 0.00 C ATOM 166 CE LYS A 14 1.460 -6.964 -1.153 1.00 0.00 C ATOM 167 NZ LYS A 14 1.229 -7.294 0.281 1.00 0.00 N ATOM 0 H LYS A 14 -3.317 -2.466 -2.346 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.787 -3.229 0.027 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.067 -5.396 -0.910 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.932 -4.804 -2.554 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.448 -4.386 -2.280 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.364 -4.744 -0.566 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.658 -7.061 -1.493 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.274 -6.616 -2.909 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.830 -7.847 -1.674 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.235 -6.201 -1.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.709 -8.187 0.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.608 -6.531 0.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.208 -7.395 0.454 1.00 0.00 H new ATOM 181 N CYS A 15 0.080 -1.834 -0.822 1.00 0.00 N ATOM 182 CA CYS A 15 1.099 -0.888 -1.260 1.00 0.00 C ATOM 183 C CYS A 15 2.120 -1.568 -2.167 1.00 0.00 C ATOM 184 O CYS A 15 2.350 -2.773 -2.066 1.00 0.00 O ATOM 185 CB CYS A 15 1.806 -0.272 -0.050 1.00 0.00 C ATOM 186 SG CYS A 15 3.295 0.690 -0.470 1.00 0.00 S ATOM 0 H CYS A 15 0.160 -2.118 0.154 1.00 0.00 H new ATOM 0 HA CYS A 15 0.606 -0.098 -1.826 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.105 0.375 0.477 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.084 -1.069 0.640 1.00 0.00 H new ATOM 191 N ASN A 16 2.730 -0.788 -3.053 1.00 0.00 N ATOM 192 CA ASN A 16 3.726 -1.315 -3.978 1.00 0.00 C ATOM 193 C ASN A 16 5.136 -0.936 -3.533 1.00 0.00 C ATOM 194 O ASN A 16 6.092 -1.670 -3.779 1.00 0.00 O ATOM 195 CB ASN A 16 3.468 -0.790 -5.392 1.00 0.00 C ATOM 196 CG ASN A 16 2.118 -1.224 -5.931 1.00 0.00 C ATOM 197 OD1 ASN A 16 1.962 -2.345 -6.415 1.00 0.00 O ATOM 198 ND2 ASN A 16 1.135 -0.334 -5.851 1.00 0.00 N ATOM 0 H ASN A 16 2.552 0.212 -3.150 1.00 0.00 H new ATOM 0 HA ASN A 16 3.644 -2.402 -3.980 1.00 0.00 H new ATOM 0 HB2 ASN A 16 3.522 0.299 -5.388 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.254 -1.146 -6.058 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.205 -0.568 -6.199 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.310 0.584 -5.442 1.00 0.00 H new ATOM 205 N GLU A 17 5.255 0.214 -2.877 1.00 0.00 N ATOM 206 CA GLU A 17 6.547 0.689 -2.398 1.00 0.00 C ATOM 207 C GLU A 17 7.199 -0.340 -1.479 1.00 0.00 C ATOM 208 O GLU A 17 8.325 -0.777 -1.716 1.00 0.00 O ATOM 209 CB GLU A 17 6.385 2.019 -1.659 1.00 0.00 C ATOM 210 CG GLU A 17 5.940 3.163 -2.555 1.00 0.00 C ATOM 211 CD GLU A 17 7.101 3.834 -3.264 1.00 0.00 C ATOM 212 OE1 GLU A 17 7.595 3.268 -4.261 1.00 0.00 O ATOM 213 OE2 GLU A 17 7.515 4.926 -2.820 1.00 0.00 O ATOM 0 H GLU A 17 4.473 0.833 -2.665 1.00 0.00 H new ATOM 0 HA GLU A 17 7.193 0.839 -3.263 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.658 1.893 -0.857 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.333 2.283 -1.191 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.235 2.786 -3.296 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.408 3.903 -1.957 1.00 0.00 H new ATOM 220 N CYS A 18 6.482 -0.722 -0.427 1.00 0.00 N ATOM 221 CA CYS A 18 6.989 -1.698 0.530 1.00 0.00 C ATOM 222 C CYS A 18 6.261 -3.032 0.385 1.00 0.00 C ATOM 223 O CYS A 18 6.880 -4.094 0.403 1.00 0.00 O ATOM 224 CB CYS A 18 6.832 -1.172 1.958 1.00 0.00 C ATOM 225 SG CYS A 18 5.115 -0.781 2.422 1.00 0.00 S ATOM 0 H CYS A 18 5.548 -0.370 -0.216 1.00 0.00 H new ATOM 0 HA CYS A 18 8.047 -1.857 0.322 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.224 -1.915 2.652 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.441 -0.275 2.072 1.00 0.00 H new ATOM 230 N GLY A 19 4.941 -2.966 0.240 1.00 0.00 N ATOM 231 CA GLY A 19 4.150 -4.174 0.093 1.00 0.00 C ATOM 232 C GLY A 19 3.158 -4.358 1.224 1.00 0.00 C ATOM 233 O GLY A 19 2.677 -5.466 1.464 1.00 0.00 O ATOM 0 H GLY A 19 4.406 -2.098 0.222 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.613 -4.140 -0.855 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.814 -5.037 0.052 1.00 0.00 H new ATOM 237 N LYS A 20 2.851 -3.271 1.923 1.00 0.00 N ATOM 238 CA LYS A 20 1.911 -3.316 3.037 1.00 0.00 C ATOM 239 C LYS A 20 0.489 -3.553 2.538 1.00 0.00 C ATOM 240 O LYS A 20 0.236 -3.565 1.333 1.00 0.00 O ATOM 241 CB LYS A 20 1.972 -2.013 3.836 1.00 0.00 C ATOM 242 CG LYS A 20 1.644 -2.187 5.309 1.00 0.00 C ATOM 243 CD LYS A 20 2.360 -1.156 6.166 1.00 0.00 C ATOM 244 CE LYS A 20 1.833 -1.154 7.593 1.00 0.00 C ATOM 245 NZ LYS A 20 2.567 -2.121 8.456 1.00 0.00 N ATOM 0 H LYS A 20 3.240 -2.347 1.738 1.00 0.00 H new ATOM 0 HA LYS A 20 2.193 -4.145 3.685 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.970 -1.586 3.743 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.276 -1.296 3.400 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.568 -2.099 5.456 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.929 -3.189 5.630 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.430 -1.366 6.172 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.232 -0.166 5.729 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.923 -0.152 8.012 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.772 -1.403 7.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.179 -2.090 9.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.460 -3.081 8.070 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.575 -1.868 8.481 1.00 0.00 H new ATOM 259 N VAL A 21 -0.438 -3.739 3.473 1.00 0.00 N ATOM 260 CA VAL A 21 -1.835 -3.973 3.128 1.00 0.00 C ATOM 261 C VAL A 21 -2.763 -3.127 3.993 1.00 0.00 C ATOM 262 O VAL A 21 -2.466 -2.852 5.156 1.00 0.00 O ATOM 263 CB VAL A 21 -2.213 -5.457 3.288 1.00 0.00 C ATOM 264 CG1 VAL A 21 -3.714 -5.646 3.136 1.00 0.00 C ATOM 265 CG2 VAL A 21 -1.455 -6.311 2.283 1.00 0.00 C ATOM 0 H VAL A 21 -0.246 -3.732 4.475 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.955 -3.687 2.083 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.931 -5.779 4.290 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.961 -6.701 3.252 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.233 -5.065 3.899 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.025 -5.307 2.148 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.734 -7.357 2.410 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.704 -5.990 1.272 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.383 -6.199 2.446 1.00 0.00 H new ATOM 275 N PHE A 22 -3.890 -2.719 3.419 1.00 0.00 N ATOM 276 CA PHE A 22 -4.863 -1.904 4.137 1.00 0.00 C ATOM 277 C PHE A 22 -6.287 -2.269 3.727 1.00 0.00 C ATOM 278 O PHE A 22 -6.500 -2.979 2.744 1.00 0.00 O ATOM 279 CB PHE A 22 -4.609 -0.418 3.874 1.00 0.00 C ATOM 280 CG PHE A 22 -3.170 -0.018 4.033 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.256 -0.252 3.019 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.732 0.592 5.198 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.931 0.114 3.164 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.409 0.961 5.348 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.507 0.723 4.329 1.00 0.00 C ATOM 0 H PHE A 22 -4.152 -2.940 2.458 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.749 -2.102 5.203 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.936 -0.175 2.863 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.220 0.173 4.557 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.582 -0.726 2.105 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.433 0.781 5.998 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.228 -0.076 2.367 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.080 1.435 6.261 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.527 1.012 4.443 1.00 0.00 H new ATOM 295 N THR A 23 -7.259 -1.778 4.489 1.00 0.00 N ATOM 296 CA THR A 23 -8.663 -2.053 4.208 1.00 0.00 C ATOM 297 C THR A 23 -9.336 -0.856 3.547 1.00 0.00 C ATOM 298 O THR A 23 -10.340 -1.003 2.851 1.00 0.00 O ATOM 299 CB THR A 23 -9.432 -2.417 5.491 1.00 0.00 C ATOM 300 OG1 THR A 23 -8.688 -3.374 6.254 1.00 0.00 O ATOM 301 CG2 THR A 23 -10.804 -2.984 5.158 1.00 0.00 C ATOM 0 H THR A 23 -7.100 -1.188 5.306 1.00 0.00 H new ATOM 0 HA THR A 23 -8.688 -2.903 3.526 1.00 0.00 H new ATOM 0 HB THR A 23 -9.564 -1.508 6.078 1.00 0.00 H new ATOM 0 HG1 THR A 23 -9.183 -3.599 7.069 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.328 -3.234 6.080 1.00 0.00 H new ATOM 0 HG22 THR A 23 -11.379 -2.243 4.603 1.00 0.00 H new ATOM 0 HG23 THR A 23 -10.689 -3.882 4.552 1.00 0.00 H new ATOM 309 N GLN A 24 -8.776 0.329 3.770 1.00 0.00 N ATOM 310 CA GLN A 24 -9.324 1.552 3.196 1.00 0.00 C ATOM 311 C GLN A 24 -8.365 2.149 2.171 1.00 0.00 C ATOM 312 O GLN A 24 -7.170 1.858 2.182 1.00 0.00 O ATOM 313 CB GLN A 24 -9.612 2.574 4.298 1.00 0.00 C ATOM 314 CG GLN A 24 -9.972 1.943 5.633 1.00 0.00 C ATOM 315 CD GLN A 24 -11.306 1.224 5.597 1.00 0.00 C ATOM 316 OE1 GLN A 24 -11.412 0.066 6.004 1.00 0.00 O ATOM 317 NE2 GLN A 24 -12.335 1.907 5.110 1.00 0.00 N ATOM 0 H GLN A 24 -7.944 0.468 4.344 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.257 1.300 2.691 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -8.737 3.210 4.430 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.430 3.220 3.978 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.191 1.238 5.920 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.001 2.717 6.400 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.203 2.864 4.784 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.258 1.474 5.062 1.00 0.00 H new ATOM 326 N ASN A 25 -8.899 2.985 1.286 1.00 0.00 N ATOM 327 CA ASN A 25 -8.090 3.622 0.253 1.00 0.00 C ATOM 328 C ASN A 25 -7.286 4.783 0.830 1.00 0.00 C ATOM 329 O ASN A 25 -6.174 5.065 0.382 1.00 0.00 O ATOM 330 CB ASN A 25 -8.982 4.122 -0.886 1.00 0.00 C ATOM 331 CG ASN A 25 -8.212 4.322 -2.177 1.00 0.00 C ATOM 332 OD1 ASN A 25 -7.090 3.839 -2.326 1.00 0.00 O ATOM 333 ND2 ASN A 25 -8.814 5.040 -3.119 1.00 0.00 N ATOM 0 H ASN A 25 -9.887 3.237 1.263 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.394 2.880 -0.137 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.788 3.407 -1.054 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.447 5.064 -0.594 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -8.345 5.210 -4.009 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -9.745 5.422 -2.952 1.00 0.00 H new ATOM 340 N SER A 26 -7.855 5.452 1.827 1.00 0.00 N ATOM 341 CA SER A 26 -7.193 6.585 2.464 1.00 0.00 C ATOM 342 C SER A 26 -6.001 6.120 3.295 1.00 0.00 C ATOM 343 O SER A 26 -4.913 6.690 3.213 1.00 0.00 O ATOM 344 CB SER A 26 -8.180 7.347 3.351 1.00 0.00 C ATOM 345 OG SER A 26 -9.277 7.830 2.595 1.00 0.00 O ATOM 0 H SER A 26 -8.773 5.229 2.212 1.00 0.00 H new ATOM 0 HA SER A 26 -6.831 7.250 1.680 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.541 6.692 4.144 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.671 8.182 3.833 1.00 0.00 H new ATOM 0 HG SER A 26 -9.894 8.312 3.185 1.00 0.00 H new ATOM 351 N HIS A 27 -6.214 5.079 4.094 1.00 0.00 N ATOM 352 CA HIS A 27 -5.157 4.536 4.940 1.00 0.00 C ATOM 353 C HIS A 27 -3.964 4.089 4.100 1.00 0.00 C ATOM 354 O HIS A 27 -2.820 4.134 4.554 1.00 0.00 O ATOM 355 CB HIS A 27 -5.686 3.360 5.761 1.00 0.00 C ATOM 356 CG HIS A 27 -6.809 3.729 6.681 1.00 0.00 C ATOM 357 ND1 HIS A 27 -7.198 2.944 7.746 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.626 4.808 6.692 1.00 0.00 C ATOM 359 CE1 HIS A 27 -8.208 3.523 8.371 1.00 0.00 C ATOM 360 NE2 HIS A 27 -8.487 4.656 7.752 1.00 0.00 N ATOM 0 H HIS A 27 -7.108 4.595 4.173 1.00 0.00 H new ATOM 0 HA HIS A 27 -4.827 5.324 5.617 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.025 2.577 5.083 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -4.869 2.941 6.348 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.605 5.634 5.997 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.719 3.136 9.240 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.222 5.311 8.018 1.00 0.00 H new ATOM 368 N LEU A 28 -4.239 3.658 2.873 1.00 0.00 N ATOM 369 CA LEU A 28 -3.189 3.202 1.969 1.00 0.00 C ATOM 370 C LEU A 28 -2.448 4.386 1.355 1.00 0.00 C ATOM 371 O LEU A 28 -1.223 4.469 1.427 1.00 0.00 O ATOM 372 CB LEU A 28 -3.784 2.329 0.864 1.00 0.00 C ATOM 373 CG LEU A 28 -3.057 2.360 -0.481 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.666 1.762 -0.350 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.861 1.619 -1.539 1.00 0.00 C ATOM 0 H LEU A 28 -5.180 3.615 2.482 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.477 2.611 2.546 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.809 1.298 1.217 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.817 2.636 0.703 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.955 3.399 -0.793 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.164 1.793 -1.317 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.090 2.336 0.376 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.745 0.728 -0.015 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.329 1.651 -2.490 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.995 0.581 -1.233 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.836 2.093 -1.653 1.00 0.00 H new ATOM 387 N ALA A 29 -3.201 5.300 0.752 1.00 0.00 N ATOM 388 CA ALA A 29 -2.617 6.481 0.128 1.00 0.00 C ATOM 389 C ALA A 29 -1.759 7.258 1.121 1.00 0.00 C ATOM 390 O ALA A 29 -0.574 7.489 0.885 1.00 0.00 O ATOM 391 CB ALA A 29 -3.710 7.373 -0.440 1.00 0.00 C ATOM 0 H ALA A 29 -4.217 5.245 0.682 1.00 0.00 H new ATOM 0 HA ALA A 29 -1.974 6.151 -0.688 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.259 8.251 -0.903 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.279 6.820 -1.188 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.376 7.688 0.363 1.00 0.00 H new ATOM 397 N ARG A 30 -2.367 7.660 2.233 1.00 0.00 N ATOM 398 CA ARG A 30 -1.660 8.414 3.261 1.00 0.00 C ATOM 399 C ARG A 30 -0.380 7.694 3.679 1.00 0.00 C ATOM 400 O ARG A 30 0.610 8.328 4.045 1.00 0.00 O ATOM 401 CB ARG A 30 -2.560 8.624 4.480 1.00 0.00 C ATOM 402 CG ARG A 30 -2.683 7.396 5.366 1.00 0.00 C ATOM 403 CD ARG A 30 -3.546 7.673 6.587 1.00 0.00 C ATOM 404 NE ARG A 30 -3.365 6.664 7.627 1.00 0.00 N ATOM 405 CZ ARG A 30 -2.275 6.575 8.381 1.00 0.00 C ATOM 406 NH1 ARG A 30 -1.275 7.429 8.212 1.00 0.00 N ATOM 407 NH2 ARG A 30 -2.184 5.629 9.307 1.00 0.00 N ATOM 0 H ARG A 30 -3.348 7.476 2.445 1.00 0.00 H new ATOM 0 HA ARG A 30 -1.392 9.385 2.844 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.168 9.451 5.072 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.553 8.918 4.141 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.114 6.575 4.793 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.691 7.076 5.685 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.300 8.656 6.989 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.594 7.703 6.290 1.00 0.00 H new ATOM 0 HE ARG A 30 -4.116 5.991 7.783 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -1.341 8.157 7.501 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -0.440 7.358 8.793 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.951 4.970 9.440 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.347 5.561 9.886 1.00 0.00 H new ATOM 421 N HIS A 31 -0.409 6.367 3.622 1.00 0.00 N ATOM 422 CA HIS A 31 0.749 5.561 3.994 1.00 0.00 C ATOM 423 C HIS A 31 1.875 5.724 2.977 1.00 0.00 C ATOM 424 O HIS A 31 3.024 5.969 3.344 1.00 0.00 O ATOM 425 CB HIS A 31 0.356 4.087 4.105 1.00 0.00 C ATOM 426 CG HIS A 31 1.492 3.144 3.850 1.00 0.00 C ATOM 427 ND1 HIS A 31 2.475 2.881 4.780 1.00 0.00 N ATOM 428 CD2 HIS A 31 1.795 2.398 2.762 1.00 0.00 C ATOM 429 CE1 HIS A 31 3.336 2.016 4.274 1.00 0.00 C ATOM 430 NE2 HIS A 31 2.946 1.707 3.051 1.00 0.00 N ATOM 0 H HIS A 31 -1.221 5.827 3.322 1.00 0.00 H new ATOM 0 HA HIS A 31 1.106 5.909 4.963 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.044 3.900 5.102 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.445 3.878 3.396 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.529 3.290 5.713 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.236 2.354 1.839 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.210 1.628 4.775 1.00 0.00 H new ATOM 438 N ARG A 32 1.536 5.587 1.699 1.00 0.00 N ATOM 439 CA ARG A 32 2.519 5.718 0.630 1.00 0.00 C ATOM 440 C ARG A 32 3.383 6.958 0.835 1.00 0.00 C ATOM 441 O ARG A 32 4.481 7.059 0.289 1.00 0.00 O ATOM 442 CB ARG A 32 1.819 5.789 -0.728 1.00 0.00 C ATOM 443 CG ARG A 32 1.433 4.429 -1.287 1.00 0.00 C ATOM 444 CD ARG A 32 0.351 4.550 -2.349 1.00 0.00 C ATOM 445 NE ARG A 32 0.859 5.146 -3.582 1.00 0.00 N ATOM 446 CZ ARG A 32 0.282 4.986 -4.768 1.00 0.00 C ATOM 447 NH1 ARG A 32 -0.818 4.254 -4.880 1.00 0.00 N ATOM 448 NH2 ARG A 32 0.804 5.560 -5.844 1.00 0.00 N ATOM 0 H ARG A 32 0.589 5.385 1.379 1.00 0.00 H new ATOM 0 HA ARG A 32 3.164 4.840 0.653 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.922 6.401 -0.633 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.474 6.292 -1.439 1.00 0.00 H new ATOM 0 HG2 ARG A 32 2.312 3.947 -1.715 1.00 0.00 H new ATOM 0 HG3 ARG A 32 1.081 3.789 -0.478 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -0.057 3.563 -2.565 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.469 5.157 -1.964 1.00 0.00 H new ATOM 0 HE ARG A 32 1.703 5.716 -3.530 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.223 3.812 -4.055 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.259 4.133 -5.792 1.00 0.00 H new ATOM 0 HH21 ARG A 32 1.649 6.125 -5.761 1.00 0.00 H new ATOM 0 HH22 ARG A 32 0.360 5.436 -6.754 1.00 0.00 H new ATOM 462 N GLY A 33 2.879 7.900 1.626 1.00 0.00 N ATOM 463 CA GLY A 33 3.618 9.122 1.889 1.00 0.00 C ATOM 464 C GLY A 33 4.932 8.863 2.600 1.00 0.00 C ATOM 465 O GLY A 33 5.930 9.535 2.337 1.00 0.00 O ATOM 0 H GLY A 33 1.972 7.839 2.090 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.813 9.635 0.947 1.00 0.00 H new ATOM 0 HA3 GLY A 33 3.006 9.790 2.495 1.00 0.00 H new ATOM 469 N ILE A 34 4.931 7.889 3.504 1.00 0.00 N ATOM 470 CA ILE A 34 6.132 7.545 4.256 1.00 0.00 C ATOM 471 C ILE A 34 7.312 7.297 3.322 1.00 0.00 C ATOM 472 O ILE A 34 8.470 7.430 3.720 1.00 0.00 O ATOM 473 CB ILE A 34 5.911 6.296 5.128 1.00 0.00 C ATOM 474 CG1 ILE A 34 5.928 5.033 4.264 1.00 0.00 C ATOM 475 CG2 ILE A 34 4.598 6.406 5.888 1.00 0.00 C ATOM 476 CD1 ILE A 34 5.881 3.751 5.066 1.00 0.00 C ATOM 0 H ILE A 34 4.113 7.325 3.733 1.00 0.00 H new ATOM 0 HA ILE A 34 6.355 8.394 4.902 1.00 0.00 H new ATOM 0 HB ILE A 34 6.723 6.229 5.852 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.077 5.057 3.583 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.828 5.035 3.650 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.456 5.515 6.500 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.622 7.287 6.529 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.774 6.495 5.180 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.896 2.897 4.389 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.746 3.704 5.728 1.00 0.00 H new ATOM 0 HD13 ILE A 34 4.967 3.727 5.660 1.00 0.00 H new ATOM 488 N HIS A 35 7.011 6.938 2.079 1.00 0.00 N ATOM 489 CA HIS A 35 8.047 6.673 1.087 1.00 0.00 C ATOM 490 C HIS A 35 8.481 7.963 0.398 1.00 0.00 C ATOM 491 O HIS A 35 9.667 8.175 0.142 1.00 0.00 O ATOM 492 CB HIS A 35 7.545 5.670 0.048 1.00 0.00 C ATOM 493 CG HIS A 35 7.008 4.407 0.646 1.00 0.00 C ATOM 494 ND1 HIS A 35 7.758 3.579 1.455 1.00 0.00 N ATOM 495 CD2 HIS A 35 5.787 3.831 0.551 1.00 0.00 C ATOM 496 CE1 HIS A 35 7.021 2.548 1.830 1.00 0.00 C ATOM 497 NE2 HIS A 35 5.821 2.678 1.295 1.00 0.00 N ATOM 0 H HIS A 35 6.058 6.824 1.734 1.00 0.00 H new ATOM 0 HA HIS A 35 8.909 6.249 1.602 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.764 6.139 -0.551 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.362 5.423 -0.630 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.730 3.738 1.722 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.943 4.208 -0.007 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.345 1.737 2.466 1.00 0.00 H new ATOM 505 N THR A 36 7.513 8.823 0.098 1.00 0.00 N ATOM 506 CA THR A 36 7.794 10.091 -0.563 1.00 0.00 C ATOM 507 C THR A 36 8.072 11.192 0.454 1.00 0.00 C ATOM 508 O THR A 36 7.482 12.270 0.393 1.00 0.00 O ATOM 509 CB THR A 36 6.624 10.526 -1.466 1.00 0.00 C ATOM 510 OG1 THR A 36 5.402 10.524 -0.719 1.00 0.00 O ATOM 511 CG2 THR A 36 6.493 9.599 -2.665 1.00 0.00 C ATOM 0 H THR A 36 6.526 8.664 0.303 1.00 0.00 H new ATOM 0 HA THR A 36 8.680 9.936 -1.178 1.00 0.00 H new ATOM 0 HB THR A 36 6.827 11.534 -1.827 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.663 10.803 -1.299 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.661 9.926 -3.288 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.414 9.625 -3.247 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.310 8.581 -2.320 1.00 0.00 H new ATOM 519 N GLY A 37 8.975 10.914 1.389 1.00 0.00 N ATOM 520 CA GLY A 37 9.316 11.891 2.406 1.00 0.00 C ATOM 521 C GLY A 37 10.755 12.357 2.304 1.00 0.00 C ATOM 522 O GLY A 37 11.043 13.364 1.660 1.00 0.00 O ATOM 0 H GLY A 37 9.477 10.029 1.460 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.652 12.751 2.317 1.00 0.00 H new ATOM 0 HA3 GLY A 37 9.147 11.459 3.392 1.00 0.00 H new ATOM 526 N GLU A 38 11.660 11.621 2.943 1.00 0.00 N ATOM 527 CA GLU A 38 13.076 11.967 2.922 1.00 0.00 C ATOM 528 C GLU A 38 13.913 10.805 2.395 1.00 0.00 C ATOM 529 O GLU A 38 14.547 10.082 3.163 1.00 0.00 O ATOM 530 CB GLU A 38 13.550 12.355 4.325 1.00 0.00 C ATOM 531 CG GLU A 38 12.829 13.563 4.898 1.00 0.00 C ATOM 532 CD GLU A 38 13.252 14.862 4.240 1.00 0.00 C ATOM 533 OE1 GLU A 38 14.473 15.102 4.131 1.00 0.00 O ATOM 534 OE2 GLU A 38 12.362 15.638 3.834 1.00 0.00 O ATOM 0 H GLU A 38 11.438 10.783 3.480 1.00 0.00 H new ATOM 0 HA GLU A 38 13.205 12.818 2.253 1.00 0.00 H new ATOM 0 HB2 GLU A 38 13.409 11.507 4.995 1.00 0.00 H new ATOM 0 HB3 GLU A 38 14.620 12.562 4.294 1.00 0.00 H new ATOM 0 HG2 GLU A 38 11.754 13.431 4.776 1.00 0.00 H new ATOM 0 HG3 GLU A 38 13.023 13.623 5.969 1.00 0.00 H new ATOM 541 N LYS A 39 13.908 10.631 1.077 1.00 0.00 N ATOM 542 CA LYS A 39 14.665 9.558 0.444 1.00 0.00 C ATOM 543 C LYS A 39 16.140 9.633 0.827 1.00 0.00 C ATOM 544 O LYS A 39 16.700 8.710 1.419 1.00 0.00 O ATOM 545 CB LYS A 39 14.519 9.631 -1.077 1.00 0.00 C ATOM 546 CG LYS A 39 13.412 8.747 -1.625 1.00 0.00 C ATOM 547 CD LYS A 39 12.084 9.482 -1.677 1.00 0.00 C ATOM 548 CE LYS A 39 11.944 10.291 -2.957 1.00 0.00 C ATOM 549 NZ LYS A 39 12.855 11.469 -2.972 1.00 0.00 N ATOM 0 H LYS A 39 13.388 11.220 0.427 1.00 0.00 H new ATOM 0 HA LYS A 39 14.263 8.608 0.797 1.00 0.00 H new ATOM 0 HB2 LYS A 39 14.324 10.664 -1.366 1.00 0.00 H new ATOM 0 HB3 LYS A 39 15.464 9.344 -1.538 1.00 0.00 H new ATOM 0 HG2 LYS A 39 13.679 8.406 -2.625 1.00 0.00 H new ATOM 0 HG3 LYS A 39 13.313 7.859 -1.001 1.00 0.00 H new ATOM 0 HD2 LYS A 39 11.267 8.764 -1.608 1.00 0.00 H new ATOM 0 HD3 LYS A 39 12.000 10.145 -0.816 1.00 0.00 H new ATOM 0 HE2 LYS A 39 12.160 9.654 -3.815 1.00 0.00 H new ATOM 0 HE3 LYS A 39 10.913 10.628 -3.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 12.520 12.158 -3.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 12.865 11.912 -2.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 13.817 11.161 -3.220 1.00 0.00 H new ATOM 563 N PRO A 40 16.785 10.758 0.485 1.00 0.00 N ATOM 564 CA PRO A 40 18.202 10.981 0.785 1.00 0.00 C ATOM 565 C PRO A 40 18.455 11.174 2.276 1.00 0.00 C ATOM 566 O PRO A 40 18.127 12.217 2.841 1.00 0.00 O ATOM 567 CB PRO A 40 18.530 12.264 0.017 1.00 0.00 C ATOM 568 CG PRO A 40 17.226 12.973 -0.110 1.00 0.00 C ATOM 569 CD PRO A 40 16.180 11.899 -0.222 1.00 0.00 C ATOM 0 HA PRO A 40 18.818 10.128 0.500 1.00 0.00 H new ATOM 0 HB2 PRO A 40 19.260 12.871 0.553 1.00 0.00 H new ATOM 0 HB3 PRO A 40 18.957 12.042 -0.961 1.00 0.00 H new ATOM 0 HG2 PRO A 40 17.041 13.609 0.756 1.00 0.00 H new ATOM 0 HG3 PRO A 40 17.217 13.619 -0.988 1.00 0.00 H new ATOM 0 HD2 PRO A 40 15.240 12.204 0.238 1.00 0.00 H new ATOM 0 HD3 PRO A 40 15.962 11.657 -1.262 1.00 0.00 H new ATOM 577 N SER A 41 19.041 10.162 2.908 1.00 0.00 N ATOM 578 CA SER A 41 19.335 10.220 4.336 1.00 0.00 C ATOM 579 C SER A 41 20.697 10.861 4.584 1.00 0.00 C ATOM 580 O SER A 41 21.638 10.663 3.817 1.00 0.00 O ATOM 581 CB SER A 41 19.301 8.816 4.942 1.00 0.00 C ATOM 582 OG SER A 41 19.582 8.853 6.330 1.00 0.00 O ATOM 0 H SER A 41 19.322 9.293 2.454 1.00 0.00 H new ATOM 0 HA SER A 41 18.572 10.833 4.815 1.00 0.00 H new ATOM 0 HB2 SER A 41 18.320 8.369 4.778 1.00 0.00 H new ATOM 0 HB3 SER A 41 20.029 8.181 4.437 1.00 0.00 H new ATOM 0 HG SER A 41 19.553 7.944 6.694 1.00 0.00 H new ATOM 588 N GLY A 42 20.794 11.631 5.664 1.00 0.00 N ATOM 589 CA GLY A 42 22.044 12.290 5.995 1.00 0.00 C ATOM 590 C GLY A 42 22.057 13.749 5.585 1.00 0.00 C ATOM 591 O GLY A 42 21.518 14.128 4.544 1.00 0.00 O ATOM 0 H GLY A 42 20.030 11.810 6.315 1.00 0.00 H new ATOM 0 HA2 GLY A 42 22.217 12.216 7.069 1.00 0.00 H new ATOM 0 HA3 GLY A 42 22.866 11.770 5.503 1.00 0.00 H new ATOM 595 N PRO A 43 22.683 14.596 6.416 1.00 0.00 N ATOM 596 CA PRO A 43 22.777 16.035 6.155 1.00 0.00 C ATOM 597 C PRO A 43 23.698 16.352 4.981 1.00 0.00 C ATOM 598 O PRO A 43 24.890 16.049 5.015 1.00 0.00 O ATOM 599 CB PRO A 43 23.359 16.594 7.456 1.00 0.00 C ATOM 600 CG PRO A 43 24.105 15.453 8.058 1.00 0.00 C ATOM 601 CD PRO A 43 23.346 14.213 7.673 1.00 0.00 C ATOM 0 HA PRO A 43 21.812 16.464 5.884 1.00 0.00 H new ATOM 0 HB2 PRO A 43 24.018 17.440 7.263 1.00 0.00 H new ATOM 0 HB3 PRO A 43 22.572 16.948 8.122 1.00 0.00 H new ATOM 0 HG2 PRO A 43 25.129 15.416 7.685 1.00 0.00 H new ATOM 0 HG3 PRO A 43 24.164 15.554 9.142 1.00 0.00 H new ATOM 0 HD2 PRO A 43 24.012 13.361 7.533 1.00 0.00 H new ATOM 0 HD3 PRO A 43 22.623 13.930 8.439 1.00 0.00 H new ATOM 609 N SER A 44 23.136 16.964 3.943 1.00 0.00 N ATOM 610 CA SER A 44 23.906 17.319 2.757 1.00 0.00 C ATOM 611 C SER A 44 24.926 18.408 3.077 1.00 0.00 C ATOM 612 O SER A 44 24.574 19.576 3.236 1.00 0.00 O ATOM 613 CB SER A 44 22.973 17.792 1.640 1.00 0.00 C ATOM 614 OG SER A 44 23.707 18.350 0.564 1.00 0.00 O ATOM 0 H SER A 44 22.151 17.224 3.900 1.00 0.00 H new ATOM 0 HA SER A 44 24.441 16.430 2.423 1.00 0.00 H new ATOM 0 HB2 SER A 44 22.376 16.953 1.281 1.00 0.00 H new ATOM 0 HB3 SER A 44 22.277 18.533 2.033 1.00 0.00 H new ATOM 0 HG SER A 44 23.088 18.643 -0.137 1.00 0.00 H new ATOM 620 N SER A 45 26.192 18.014 3.170 1.00 0.00 N ATOM 621 CA SER A 45 27.264 18.954 3.475 1.00 0.00 C ATOM 622 C SER A 45 27.319 20.071 2.437 1.00 0.00 C ATOM 623 O SER A 45 27.893 21.132 2.680 1.00 0.00 O ATOM 624 CB SER A 45 28.609 18.226 3.529 1.00 0.00 C ATOM 625 OG SER A 45 28.736 17.309 2.456 1.00 0.00 O ATOM 0 H SER A 45 26.500 17.051 3.039 1.00 0.00 H new ATOM 0 HA SER A 45 27.059 19.397 4.450 1.00 0.00 H new ATOM 0 HB2 SER A 45 29.421 18.952 3.489 1.00 0.00 H new ATOM 0 HB3 SER A 45 28.702 17.696 4.477 1.00 0.00 H new ATOM 0 HG SER A 45 29.604 16.858 2.512 1.00 0.00 H new ATOM 631 N GLY A 46 26.718 19.823 1.277 1.00 0.00 N ATOM 632 CA GLY A 46 26.709 20.816 0.219 1.00 0.00 C ATOM 633 C GLY A 46 27.992 21.621 0.169 1.00 0.00 C ATOM 634 O GLY A 46 28.838 21.348 -0.681 1.00 0.00 O ATOM 0 H GLY A 46 26.237 18.952 1.051 1.00 0.00 H new ATOM 0 HA2 GLY A 46 26.557 20.320 -0.740 1.00 0.00 H new ATOM 0 HA3 GLY A 46 25.866 21.491 0.365 1.00 0.00 H new TER 638 GLY A 46 HETATM 639 ZN ZN A 201 4.361 1.222 1.582 1.00 0.00 ZN