USER MOD reduce.3.24.130724 H: found=0, std=0, add=305, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 300 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+ -115:sc= 0.0432 (180deg=0) USER MOD Single : A 2 SER OG : rot 17:sc= 0.518 USER MOD Single : A 3 SER OG : rot 26:sc= 0.283 USER MOD Single : A 5 SER OG : rot 52:sc= 0.771 USER MOD Single : A 6 SER OG : rot 43:sc= 0.424 USER MOD Single : A 8 THR OG1 : rot 104:sc= 0.803 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -2.81 K(o=-2.8,f=-5.1!) USER MOD Single : A 14 LYS NZ :NH3+ 173:sc= -1.46! (180deg=-1.56!) USER MOD Single : A 16 ASN : amide:sc= -0.197 X(o=-0.2,f=0.22) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= -0.251 USER MOD Single : A 24 HIS : no HD1:sc= -0.179 X(o=-0.18,f=-0.046) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -1.92! C(o=-1.9!,f=-3.8!) USER MOD Single : A 29 SER OG : rot 180:sc= -0.0591 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.522 K(o=-0.52,f=-2.4!) USER MOD Single : A 39 ASN : amide:sc= -1.24 X(o=-1.2,f=-0.8) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot -56:sc= 0.00108 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 17.333 -10.757 3.140 1.00 0.00 N ATOM 2 CA GLY A 1 16.640 -9.582 2.645 1.00 0.00 C ATOM 3 C GLY A 1 15.167 -9.840 2.397 1.00 0.00 C ATOM 4 O GLY A 1 14.756 -10.980 2.186 1.00 0.00 O ATOM 0 H1 GLY A 1 17.669 -10.580 4.108 1.00 0.00 H new ATOM 0 H2 GLY A 1 16.682 -11.568 3.143 1.00 0.00 H new ATOM 0 H3 GLY A 1 18.145 -10.966 2.524 1.00 0.00 H new ATOM 0 HA2 GLY A 1 16.748 -8.770 3.365 1.00 0.00 H new ATOM 0 HA3 GLY A 1 17.109 -9.251 1.718 1.00 0.00 H new ATOM 8 N SER A 2 14.370 -8.776 2.424 1.00 0.00 N ATOM 9 CA SER A 2 12.932 -8.893 2.206 1.00 0.00 C ATOM 10 C SER A 2 12.357 -7.587 1.666 1.00 0.00 C ATOM 11 O SER A 2 12.814 -6.501 2.022 1.00 0.00 O ATOM 12 CB SER A 2 12.227 -9.274 3.509 1.00 0.00 C ATOM 13 OG SER A 2 12.405 -10.649 3.802 1.00 0.00 O ATOM 0 H SER A 2 14.695 -7.824 2.594 1.00 0.00 H new ATOM 0 HA SER A 2 12.763 -9.677 1.468 1.00 0.00 H new ATOM 0 HB2 SER A 2 12.619 -8.671 4.328 1.00 0.00 H new ATOM 0 HB3 SER A 2 11.163 -9.051 3.429 1.00 0.00 H new ATOM 0 HG SER A 2 13.144 -11.005 3.266 1.00 0.00 H new ATOM 19 N SER A 3 11.352 -7.703 0.804 1.00 0.00 N ATOM 20 CA SER A 3 10.715 -6.532 0.211 1.00 0.00 C ATOM 21 C SER A 3 9.263 -6.828 -0.151 1.00 0.00 C ATOM 22 O SER A 3 8.985 -7.581 -1.083 1.00 0.00 O ATOM 23 CB SER A 3 11.482 -6.085 -1.035 1.00 0.00 C ATOM 24 OG SER A 3 12.549 -5.218 -0.693 1.00 0.00 O ATOM 0 H SER A 3 10.961 -8.595 0.501 1.00 0.00 H new ATOM 0 HA SER A 3 10.731 -5.728 0.947 1.00 0.00 H new ATOM 0 HB2 SER A 3 11.872 -6.958 -1.558 1.00 0.00 H new ATOM 0 HB3 SER A 3 10.803 -5.579 -1.721 1.00 0.00 H new ATOM 0 HG SER A 3 12.838 -5.402 0.225 1.00 0.00 H new ATOM 30 N GLY A 4 8.340 -6.230 0.596 1.00 0.00 N ATOM 31 CA GLY A 4 6.927 -6.442 0.339 1.00 0.00 C ATOM 32 C GLY A 4 6.511 -7.885 0.540 1.00 0.00 C ATOM 33 O GLY A 4 7.143 -8.800 0.011 1.00 0.00 O ATOM 0 H GLY A 4 8.545 -5.603 1.374 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.341 -5.803 0.999 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.698 -6.140 -0.683 1.00 0.00 H new ATOM 37 N SER A 5 5.446 -8.091 1.309 1.00 0.00 N ATOM 38 CA SER A 5 4.950 -9.435 1.583 1.00 0.00 C ATOM 39 C SER A 5 3.597 -9.661 0.915 1.00 0.00 C ATOM 40 O SER A 5 2.549 -9.461 1.528 1.00 0.00 O ATOM 41 CB SER A 5 4.831 -9.659 3.091 1.00 0.00 C ATOM 42 OG SER A 5 3.953 -8.715 3.680 1.00 0.00 O ATOM 0 H SER A 5 4.911 -7.345 1.753 1.00 0.00 H new ATOM 0 HA SER A 5 5.662 -10.150 1.172 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.467 -10.668 3.284 1.00 0.00 H new ATOM 0 HB3 SER A 5 5.816 -9.581 3.552 1.00 0.00 H new ATOM 0 HG SER A 5 3.105 -8.706 3.189 1.00 0.00 H new ATOM 48 N SER A 6 3.629 -10.079 -0.346 1.00 0.00 N ATOM 49 CA SER A 6 2.406 -10.329 -1.100 1.00 0.00 C ATOM 50 C SER A 6 2.236 -11.819 -1.381 1.00 0.00 C ATOM 51 O SER A 6 2.914 -12.382 -2.239 1.00 0.00 O ATOM 52 CB SER A 6 2.425 -9.549 -2.417 1.00 0.00 C ATOM 53 OG SER A 6 3.612 -9.808 -3.146 1.00 0.00 O ATOM 0 H SER A 6 4.489 -10.252 -0.867 1.00 0.00 H new ATOM 0 HA SER A 6 1.562 -9.992 -0.498 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.558 -9.823 -3.018 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.346 -8.481 -2.212 1.00 0.00 H new ATOM 0 HG SER A 6 3.816 -10.766 -3.109 1.00 0.00 H new ATOM 59 N GLY A 7 1.324 -12.452 -0.649 1.00 0.00 N ATOM 60 CA GLY A 7 1.080 -13.870 -0.833 1.00 0.00 C ATOM 61 C GLY A 7 -0.387 -14.228 -0.701 1.00 0.00 C ATOM 62 O GLY A 7 -0.900 -15.063 -1.447 1.00 0.00 O ATOM 0 H GLY A 7 0.750 -12.008 0.068 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.437 -14.172 -1.817 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.656 -14.433 -0.098 1.00 0.00 H new ATOM 66 N THR A 8 -1.066 -13.597 0.252 1.00 0.00 N ATOM 67 CA THR A 8 -2.482 -13.855 0.480 1.00 0.00 C ATOM 68 C THR A 8 -3.320 -12.614 0.196 1.00 0.00 C ATOM 69 O THR A 8 -2.970 -11.508 0.609 1.00 0.00 O ATOM 70 CB THR A 8 -2.742 -14.316 1.927 1.00 0.00 C ATOM 71 OG1 THR A 8 -2.320 -13.304 2.847 1.00 0.00 O ATOM 72 CG2 THR A 8 -2.007 -15.615 2.221 1.00 0.00 C ATOM 0 H THR A 8 -0.658 -12.903 0.878 1.00 0.00 H new ATOM 0 HA THR A 8 -2.773 -14.651 -0.206 1.00 0.00 H new ATOM 0 HB THR A 8 -3.812 -14.488 2.044 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.104 -12.832 3.197 1.00 0.00 H new ATOM 0 HG21 THR A 8 -2.205 -15.921 3.248 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.352 -16.391 1.538 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.936 -15.465 2.088 1.00 0.00 H new ATOM 80 N LYS A 9 -4.429 -12.803 -0.510 1.00 0.00 N ATOM 81 CA LYS A 9 -5.319 -11.700 -0.849 1.00 0.00 C ATOM 82 C LYS A 9 -6.613 -11.778 -0.044 1.00 0.00 C ATOM 83 O LYS A 9 -7.543 -12.493 -0.416 1.00 0.00 O ATOM 84 CB LYS A 9 -5.636 -11.713 -2.346 1.00 0.00 C ATOM 85 CG LYS A 9 -6.133 -10.379 -2.875 1.00 0.00 C ATOM 86 CD LYS A 9 -6.790 -10.528 -4.237 1.00 0.00 C ATOM 87 CE LYS A 9 -7.326 -9.199 -4.746 1.00 0.00 C ATOM 88 NZ LYS A 9 -8.640 -8.859 -4.133 1.00 0.00 N ATOM 0 H LYS A 9 -4.733 -13.712 -0.859 1.00 0.00 H new ATOM 0 HA LYS A 9 -4.812 -10.768 -0.600 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.740 -12.001 -2.896 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.390 -12.476 -2.542 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -6.846 -9.951 -2.171 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.298 -9.682 -2.947 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.067 -10.927 -4.949 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -7.605 -11.249 -4.172 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -6.607 -8.409 -4.526 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -7.431 -9.241 -5.830 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -8.971 -7.946 -4.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.333 -9.599 -4.364 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.535 -8.793 -3.100 1.00 0.00 H new ATOM 102 N GLU A 10 -6.665 -11.037 1.058 1.00 0.00 N ATOM 103 CA GLU A 10 -7.845 -11.023 1.914 1.00 0.00 C ATOM 104 C GLU A 10 -8.673 -9.763 1.679 1.00 0.00 C ATOM 105 O GLU A 10 -9.879 -9.834 1.442 1.00 0.00 O ATOM 106 CB GLU A 10 -7.437 -11.111 3.386 1.00 0.00 C ATOM 107 CG GLU A 10 -7.225 -12.534 3.875 1.00 0.00 C ATOM 108 CD GLU A 10 -6.170 -13.274 3.076 1.00 0.00 C ATOM 109 OE1 GLU A 10 -5.008 -12.818 3.061 1.00 0.00 O ATOM 110 OE2 GLU A 10 -6.508 -14.310 2.465 1.00 0.00 O ATOM 0 H GLU A 10 -5.904 -10.439 1.379 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.455 -11.890 1.661 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.518 -10.544 3.534 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.206 -10.637 3.996 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.933 -12.514 4.925 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -8.168 -13.078 3.817 1.00 0.00 H new ATOM 117 N HIS A 11 -8.016 -8.609 1.746 1.00 0.00 N ATOM 118 CA HIS A 11 -8.690 -7.332 1.541 1.00 0.00 C ATOM 119 C HIS A 11 -8.329 -6.740 0.182 1.00 0.00 C ATOM 120 O HIS A 11 -7.215 -6.901 -0.317 1.00 0.00 O ATOM 121 CB HIS A 11 -8.319 -6.351 2.653 1.00 0.00 C ATOM 122 CG HIS A 11 -8.613 -6.865 4.029 1.00 0.00 C ATOM 123 ND1 HIS A 11 -8.492 -6.090 5.163 1.00 0.00 N ATOM 124 CD2 HIS A 11 -9.027 -8.083 4.449 1.00 0.00 C ATOM 125 CE1 HIS A 11 -8.817 -6.811 6.222 1.00 0.00 C ATOM 126 NE2 HIS A 11 -9.146 -8.024 5.815 1.00 0.00 N ATOM 0 H HIS A 11 -7.018 -8.532 1.941 1.00 0.00 H new ATOM 0 HA HIS A 11 -9.765 -7.508 1.567 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -7.257 -6.118 2.581 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -8.861 -5.418 2.499 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -9.227 -8.942 3.825 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -8.814 -6.467 7.246 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -9.441 -8.792 6.418 1.00 0.00 H new ATOM 134 N PRO A 12 -9.293 -6.038 -0.433 1.00 0.00 N ATOM 135 CA PRO A 12 -9.100 -5.408 -1.742 1.00 0.00 C ATOM 136 C PRO A 12 -8.141 -4.224 -1.680 1.00 0.00 C ATOM 137 O PRO A 12 -7.744 -3.679 -2.711 1.00 0.00 O ATOM 138 CB PRO A 12 -10.507 -4.937 -2.120 1.00 0.00 C ATOM 139 CG PRO A 12 -11.209 -4.759 -0.818 1.00 0.00 C ATOM 140 CD PRO A 12 -10.644 -5.805 0.103 1.00 0.00 C ATOM 0 HA PRO A 12 -8.657 -6.095 -2.463 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.474 -4.004 -2.683 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.015 -5.670 -2.747 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -11.044 -3.758 -0.419 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.286 -4.882 -0.935 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.612 -5.456 1.135 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.243 -6.716 0.092 1.00 0.00 H new ATOM 148 N PHE A 13 -7.772 -3.830 -0.466 1.00 0.00 N ATOM 149 CA PHE A 13 -6.860 -2.710 -0.270 1.00 0.00 C ATOM 150 C PHE A 13 -5.588 -3.162 0.442 1.00 0.00 C ATOM 151 O PHE A 13 -5.644 -3.772 1.510 1.00 0.00 O ATOM 152 CB PHE A 13 -7.543 -1.603 0.536 1.00 0.00 C ATOM 153 CG PHE A 13 -8.820 -1.112 -0.083 1.00 0.00 C ATOM 154 CD1 PHE A 13 -8.793 -0.251 -1.168 1.00 0.00 C ATOM 155 CD2 PHE A 13 -10.048 -1.511 0.421 1.00 0.00 C ATOM 156 CE1 PHE A 13 -9.967 0.203 -1.739 1.00 0.00 C ATOM 157 CE2 PHE A 13 -11.225 -1.060 -0.146 1.00 0.00 C ATOM 158 CZ PHE A 13 -11.184 -0.203 -1.228 1.00 0.00 C ATOM 0 H PHE A 13 -8.091 -4.270 0.397 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.588 -2.320 -1.251 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -7.754 -1.972 1.540 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.855 -0.765 0.643 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.844 0.069 -1.572 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -10.086 -2.182 1.266 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.933 0.875 -2.584 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -12.176 -1.377 0.257 1.00 0.00 H new ATOM 0 HZ PHE A 13 -12.102 0.149 -1.674 1.00 0.00 H new ATOM 168 N LYS A 14 -4.442 -2.859 -0.158 1.00 0.00 N ATOM 169 CA LYS A 14 -3.155 -3.233 0.416 1.00 0.00 C ATOM 170 C LYS A 14 -2.155 -2.086 0.303 1.00 0.00 C ATOM 171 O LYS A 14 -1.912 -1.567 -0.787 1.00 0.00 O ATOM 172 CB LYS A 14 -2.602 -4.476 -0.284 1.00 0.00 C ATOM 173 CG LYS A 14 -1.188 -4.834 0.139 1.00 0.00 C ATOM 174 CD LYS A 14 -0.424 -5.512 -0.987 1.00 0.00 C ATOM 175 CE LYS A 14 1.041 -5.707 -0.628 1.00 0.00 C ATOM 176 NZ LYS A 14 1.858 -4.508 -0.961 1.00 0.00 N ATOM 0 H LYS A 14 -4.378 -2.355 -1.042 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.308 -3.456 1.472 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.259 -5.321 -0.078 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.620 -4.314 -1.362 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.660 -3.932 0.447 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.223 -5.494 1.006 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.878 -6.479 -1.206 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.501 -4.911 -1.893 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.128 -5.922 0.437 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.433 -6.573 -1.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.823 -4.633 -0.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.892 -4.387 -1.993 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.430 -3.665 -0.528 1.00 0.00 H new ATOM 190 N CYS A 15 -1.577 -1.697 1.434 1.00 0.00 N ATOM 191 CA CYS A 15 -0.603 -0.613 1.462 1.00 0.00 C ATOM 192 C CYS A 15 0.597 -0.937 0.578 1.00 0.00 C ATOM 193 O CYS A 15 1.349 -1.872 0.852 1.00 0.00 O ATOM 194 CB CYS A 15 -0.138 -0.354 2.897 1.00 0.00 C ATOM 195 SG CYS A 15 0.888 1.139 3.088 1.00 0.00 S ATOM 0 H CYS A 15 -1.767 -2.117 2.344 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.085 0.285 1.075 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -1.013 -0.265 3.541 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.428 -1.218 3.246 1.00 0.00 H new ATOM 200 N ASN A 16 0.770 -0.158 -0.485 1.00 0.00 N ATOM 201 CA ASN A 16 1.878 -0.362 -1.411 1.00 0.00 C ATOM 202 C ASN A 16 3.165 0.246 -0.861 1.00 0.00 C ATOM 203 O ASN A 16 4.149 0.399 -1.584 1.00 0.00 O ATOM 204 CB ASN A 16 1.552 0.253 -2.773 1.00 0.00 C ATOM 205 CG ASN A 16 2.264 -0.452 -3.911 1.00 0.00 C ATOM 206 OD1 ASN A 16 3.381 -0.944 -3.750 1.00 0.00 O ATOM 207 ND2 ASN A 16 1.618 -0.505 -5.071 1.00 0.00 N ATOM 0 H ASN A 16 0.157 0.621 -0.726 1.00 0.00 H new ATOM 0 HA ASN A 16 2.026 -1.435 -1.531 1.00 0.00 H new ATOM 0 HB2 ASN A 16 0.476 0.210 -2.940 1.00 0.00 H new ATOM 0 HB3 ASN A 16 1.833 1.306 -2.770 1.00 0.00 H new ATOM 0 HD21 ASN A 16 2.047 -0.967 -5.873 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.693 -0.084 -5.160 1.00 0.00 H new ATOM 214 N GLU A 17 3.150 0.589 0.423 1.00 0.00 N ATOM 215 CA GLU A 17 4.315 1.180 1.069 1.00 0.00 C ATOM 216 C GLU A 17 4.963 0.191 2.035 1.00 0.00 C ATOM 217 O GLU A 17 6.178 0.204 2.233 1.00 0.00 O ATOM 218 CB GLU A 17 3.920 2.455 1.818 1.00 0.00 C ATOM 219 CG GLU A 17 3.170 3.458 0.957 1.00 0.00 C ATOM 220 CD GLU A 17 3.285 4.876 1.480 1.00 0.00 C ATOM 221 OE1 GLU A 17 4.304 5.536 1.185 1.00 0.00 O ATOM 222 OE2 GLU A 17 2.357 5.328 2.183 1.00 0.00 O ATOM 0 H GLU A 17 2.344 0.468 1.036 1.00 0.00 H new ATOM 0 HA GLU A 17 5.038 1.432 0.293 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.299 2.187 2.673 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.819 2.928 2.213 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.557 3.418 -0.061 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.118 3.176 0.910 1.00 0.00 H new ATOM 229 N CYS A 18 4.142 -0.666 2.633 1.00 0.00 N ATOM 230 CA CYS A 18 4.631 -1.662 3.578 1.00 0.00 C ATOM 231 C CYS A 18 4.116 -3.053 3.219 1.00 0.00 C ATOM 232 O CYS A 18 4.821 -4.048 3.379 1.00 0.00 O ATOM 233 CB CYS A 18 4.203 -1.299 5.001 1.00 0.00 C ATOM 234 SG CYS A 18 2.398 -1.255 5.246 1.00 0.00 S ATOM 0 H CYS A 18 3.134 -0.690 2.479 1.00 0.00 H new ATOM 0 HA CYS A 18 5.720 -1.673 3.525 1.00 0.00 H new ATOM 0 HB2 CYS A 18 4.636 -2.020 5.694 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.617 -0.324 5.256 1.00 0.00 H new ATOM 239 N GLY A 19 2.880 -3.112 2.732 1.00 0.00 N ATOM 240 CA GLY A 19 2.291 -4.384 2.357 1.00 0.00 C ATOM 241 C GLY A 19 1.115 -4.760 3.237 1.00 0.00 C ATOM 242 O GLY A 19 0.663 -5.905 3.228 1.00 0.00 O ATOM 0 H GLY A 19 2.277 -2.302 2.591 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.963 -4.337 1.318 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.050 -5.164 2.417 1.00 0.00 H new ATOM 246 N LYS A 20 0.617 -3.793 4.001 1.00 0.00 N ATOM 247 CA LYS A 20 -0.514 -4.027 4.891 1.00 0.00 C ATOM 248 C LYS A 20 -1.798 -4.237 4.096 1.00 0.00 C ATOM 249 O LYS A 20 -1.778 -4.292 2.866 1.00 0.00 O ATOM 250 CB LYS A 20 -0.684 -2.849 5.853 1.00 0.00 C ATOM 251 CG LYS A 20 0.081 -3.012 7.155 1.00 0.00 C ATOM 252 CD LYS A 20 -0.634 -2.333 8.311 1.00 0.00 C ATOM 253 CE LYS A 20 -1.587 -3.287 9.015 1.00 0.00 C ATOM 254 NZ LYS A 20 -2.410 -2.591 10.042 1.00 0.00 N ATOM 0 H LYS A 20 0.979 -2.840 4.021 1.00 0.00 H new ATOM 0 HA LYS A 20 -0.311 -4.931 5.465 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.352 -1.936 5.358 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.743 -2.724 6.077 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.205 -4.072 7.375 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.080 -2.590 7.046 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.100 -1.958 9.024 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.188 -1.470 7.941 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -2.242 -3.754 8.280 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -1.017 -4.087 9.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -3.046 -3.275 10.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -1.786 -2.167 10.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.973 -1.844 9.588 1.00 0.00 H new ATOM 268 N THR A 21 -2.917 -4.351 4.806 1.00 0.00 N ATOM 269 CA THR A 21 -4.210 -4.554 4.166 1.00 0.00 C ATOM 270 C THR A 21 -5.340 -3.983 5.016 1.00 0.00 C ATOM 271 O THR A 21 -5.285 -4.021 6.246 1.00 0.00 O ATOM 272 CB THR A 21 -4.482 -6.048 3.909 1.00 0.00 C ATOM 273 OG1 THR A 21 -4.550 -6.755 5.152 1.00 0.00 O ATOM 274 CG2 THR A 21 -3.393 -6.653 3.035 1.00 0.00 C ATOM 0 H THR A 21 -2.953 -4.306 5.824 1.00 0.00 H new ATOM 0 HA THR A 21 -4.175 -4.029 3.211 1.00 0.00 H new ATOM 0 HB THR A 21 -5.436 -6.137 3.389 1.00 0.00 H new ATOM 0 HG1 THR A 21 -4.725 -7.704 4.980 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.606 -7.709 2.867 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.363 -6.132 2.078 1.00 0.00 H new ATOM 0 HG23 THR A 21 -2.429 -6.552 3.533 1.00 0.00 H new ATOM 282 N PHE A 22 -6.364 -3.455 4.354 1.00 0.00 N ATOM 283 CA PHE A 22 -7.507 -2.876 5.050 1.00 0.00 C ATOM 284 C PHE A 22 -8.805 -3.172 4.304 1.00 0.00 C ATOM 285 O PHE A 22 -8.863 -3.085 3.078 1.00 0.00 O ATOM 286 CB PHE A 22 -7.326 -1.364 5.201 1.00 0.00 C ATOM 287 CG PHE A 22 -5.969 -0.970 5.710 1.00 0.00 C ATOM 288 CD1 PHE A 22 -4.849 -1.097 4.905 1.00 0.00 C ATOM 289 CD2 PHE A 22 -5.814 -0.471 6.993 1.00 0.00 C ATOM 290 CE1 PHE A 22 -3.599 -0.736 5.371 1.00 0.00 C ATOM 291 CE2 PHE A 22 -4.567 -0.108 7.465 1.00 0.00 C ATOM 292 CZ PHE A 22 -3.458 -0.240 6.652 1.00 0.00 C ATOM 0 H PHE A 22 -6.426 -3.416 3.337 1.00 0.00 H new ATOM 0 HA PHE A 22 -7.566 -3.329 6.040 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -7.495 -0.888 4.235 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -8.086 -0.982 5.882 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.954 -1.483 3.902 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -6.678 -0.364 7.632 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.733 -0.842 4.734 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -4.460 0.278 8.468 1.00 0.00 H new ATOM 0 HZ PHE A 22 -2.482 0.044 7.018 1.00 0.00 H new ATOM 302 N SER A 23 -9.844 -3.525 5.055 1.00 0.00 N ATOM 303 CA SER A 23 -11.140 -3.839 4.466 1.00 0.00 C ATOM 304 C SER A 23 -11.610 -2.711 3.552 1.00 0.00 C ATOM 305 O SER A 23 -11.956 -2.939 2.393 1.00 0.00 O ATOM 306 CB SER A 23 -12.176 -4.086 5.564 1.00 0.00 C ATOM 307 OG SER A 23 -12.416 -2.908 6.314 1.00 0.00 O ATOM 0 H SER A 23 -9.813 -3.601 6.072 1.00 0.00 H new ATOM 0 HA SER A 23 -11.030 -4.744 3.869 1.00 0.00 H new ATOM 0 HB2 SER A 23 -13.108 -4.433 5.117 1.00 0.00 H new ATOM 0 HB3 SER A 23 -11.826 -4.878 6.227 1.00 0.00 H new ATOM 0 HG SER A 23 -13.083 -3.092 7.008 1.00 0.00 H new ATOM 313 N HIS A 24 -11.619 -1.493 4.084 1.00 0.00 N ATOM 314 CA HIS A 24 -12.045 -0.327 3.317 1.00 0.00 C ATOM 315 C HIS A 24 -10.843 0.497 2.867 1.00 0.00 C ATOM 316 O HIS A 24 -9.739 0.338 3.389 1.00 0.00 O ATOM 317 CB HIS A 24 -12.990 0.540 4.150 1.00 0.00 C ATOM 318 CG HIS A 24 -14.411 0.066 4.132 1.00 0.00 C ATOM 319 ND1 HIS A 24 -15.332 0.410 5.098 1.00 0.00 N ATOM 320 CD2 HIS A 24 -15.068 -0.729 3.255 1.00 0.00 C ATOM 321 CE1 HIS A 24 -16.493 -0.154 4.818 1.00 0.00 C ATOM 322 NE2 HIS A 24 -16.360 -0.851 3.704 1.00 0.00 N ATOM 0 H HIS A 24 -11.336 -1.287 5.042 1.00 0.00 H new ATOM 0 HA HIS A 24 -12.573 -0.679 2.431 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -12.636 0.562 5.181 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -12.953 1.564 3.778 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -14.653 -1.183 2.367 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -17.397 -0.061 5.401 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -17.097 -1.392 3.251 1.00 0.00 H new ATOM 330 N SER A 25 -11.065 1.377 1.897 1.00 0.00 N ATOM 331 CA SER A 25 -9.998 2.223 1.374 1.00 0.00 C ATOM 332 C SER A 25 -9.605 3.292 2.389 1.00 0.00 C ATOM 333 O SER A 25 -8.436 3.419 2.753 1.00 0.00 O ATOM 334 CB SER A 25 -10.438 2.884 0.065 1.00 0.00 C ATOM 335 OG SER A 25 -9.377 3.623 -0.514 1.00 0.00 O ATOM 0 H SER A 25 -11.974 1.523 1.457 1.00 0.00 H new ATOM 0 HA SER A 25 -9.130 1.593 1.181 1.00 0.00 H new ATOM 0 HB2 SER A 25 -10.778 2.121 -0.635 1.00 0.00 H new ATOM 0 HB3 SER A 25 -11.285 3.544 0.254 1.00 0.00 H new ATOM 0 HG SER A 25 -9.682 4.034 -1.350 1.00 0.00 H new ATOM 341 N ALA A 26 -10.591 4.059 2.843 1.00 0.00 N ATOM 342 CA ALA A 26 -10.350 5.116 3.818 1.00 0.00 C ATOM 343 C ALA A 26 -9.270 4.707 4.814 1.00 0.00 C ATOM 344 O ALA A 26 -8.412 5.512 5.180 1.00 0.00 O ATOM 345 CB ALA A 26 -11.639 5.465 4.547 1.00 0.00 C ATOM 0 H ALA A 26 -11.564 3.968 2.551 1.00 0.00 H new ATOM 0 HA ALA A 26 -9.999 5.998 3.283 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -11.444 6.255 5.272 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -12.383 5.808 3.827 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -12.015 4.582 5.065 1.00 0.00 H new ATOM 351 N HIS A 27 -9.319 3.453 5.252 1.00 0.00 N ATOM 352 CA HIS A 27 -8.344 2.938 6.207 1.00 0.00 C ATOM 353 C HIS A 27 -6.939 2.957 5.613 1.00 0.00 C ATOM 354 O HIS A 27 -5.988 3.402 6.256 1.00 0.00 O ATOM 355 CB HIS A 27 -8.713 1.515 6.628 1.00 0.00 C ATOM 356 CG HIS A 27 -10.039 1.420 7.319 1.00 0.00 C ATOM 357 ND1 HIS A 27 -11.069 0.625 6.863 1.00 0.00 N ATOM 358 CD2 HIS A 27 -10.499 2.024 8.439 1.00 0.00 C ATOM 359 CE1 HIS A 27 -12.106 0.745 7.673 1.00 0.00 C ATOM 360 NE2 HIS A 27 -11.786 1.589 8.638 1.00 0.00 N ATOM 0 H HIS A 27 -10.023 2.775 4.961 1.00 0.00 H new ATOM 0 HA HIS A 27 -8.357 3.584 7.085 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -8.726 0.875 5.745 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -7.939 1.128 7.291 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.955 2.719 9.061 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -13.054 0.239 7.565 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -12.396 1.871 9.406 1.00 0.00 H new ATOM 368 N LEU A 28 -6.816 2.471 4.383 1.00 0.00 N ATOM 369 CA LEU A 28 -5.526 2.432 3.701 1.00 0.00 C ATOM 370 C LEU A 28 -4.981 3.840 3.485 1.00 0.00 C ATOM 371 O LEU A 28 -3.912 4.187 3.988 1.00 0.00 O ATOM 372 CB LEU A 28 -5.659 1.712 2.358 1.00 0.00 C ATOM 373 CG LEU A 28 -4.475 1.855 1.401 1.00 0.00 C ATOM 374 CD1 LEU A 28 -3.194 1.367 2.059 1.00 0.00 C ATOM 375 CD2 LEU A 28 -4.738 1.092 0.110 1.00 0.00 C ATOM 0 H LEU A 28 -7.593 2.098 3.837 1.00 0.00 H new ATOM 0 HA LEU A 28 -4.826 1.885 4.332 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -5.819 0.651 2.551 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -6.553 2.083 1.856 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.354 2.911 1.158 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -2.363 1.477 1.363 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.997 1.957 2.954 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.302 0.317 2.332 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.885 1.205 -0.559 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.885 0.036 0.335 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.632 1.489 -0.371 1.00 0.00 H new ATOM 387 N SER A 29 -5.724 4.648 2.735 1.00 0.00 N ATOM 388 CA SER A 29 -5.315 6.018 2.451 1.00 0.00 C ATOM 389 C SER A 29 -4.856 6.723 3.724 1.00 0.00 C ATOM 390 O SER A 29 -3.859 7.445 3.724 1.00 0.00 O ATOM 391 CB SER A 29 -6.467 6.795 1.811 1.00 0.00 C ATOM 392 OG SER A 29 -7.449 7.137 2.775 1.00 0.00 O ATOM 0 H SER A 29 -6.612 4.377 2.313 1.00 0.00 H new ATOM 0 HA SER A 29 -4.478 5.984 1.753 1.00 0.00 H new ATOM 0 HB2 SER A 29 -6.083 7.701 1.342 1.00 0.00 H new ATOM 0 HB3 SER A 29 -6.921 6.195 1.022 1.00 0.00 H new ATOM 0 HG SER A 29 -8.174 7.634 2.341 1.00 0.00 H new ATOM 398 N LYS A 30 -5.593 6.510 4.809 1.00 0.00 N ATOM 399 CA LYS A 30 -5.263 7.122 6.091 1.00 0.00 C ATOM 400 C LYS A 30 -3.966 6.548 6.651 1.00 0.00 C ATOM 401 O LYS A 30 -3.108 7.285 7.138 1.00 0.00 O ATOM 402 CB LYS A 30 -6.402 6.907 7.090 1.00 0.00 C ATOM 403 CG LYS A 30 -6.514 8.008 8.131 1.00 0.00 C ATOM 404 CD LYS A 30 -7.942 8.162 8.627 1.00 0.00 C ATOM 405 CE LYS A 30 -8.107 9.418 9.469 1.00 0.00 C ATOM 406 NZ LYS A 30 -8.433 10.607 8.634 1.00 0.00 N ATOM 0 H LYS A 30 -6.423 5.918 4.826 1.00 0.00 H new ATOM 0 HA LYS A 30 -5.126 8.191 5.930 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -7.343 6.836 6.545 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -6.255 5.953 7.597 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -5.858 7.783 8.972 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -6.173 8.951 7.703 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -8.622 8.201 7.776 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -8.220 7.288 9.217 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -8.898 9.262 10.203 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -7.188 9.606 10.025 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -8.537 11.442 9.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -7.667 10.772 7.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -9.323 10.439 8.123 1.00 0.00 H new ATOM 420 N HIS A 31 -3.829 5.227 6.578 1.00 0.00 N ATOM 421 CA HIS A 31 -2.634 4.554 7.076 1.00 0.00 C ATOM 422 C HIS A 31 -1.417 4.909 6.228 1.00 0.00 C ATOM 423 O HIS A 31 -0.279 4.657 6.623 1.00 0.00 O ATOM 424 CB HIS A 31 -2.842 3.040 7.083 1.00 0.00 C ATOM 425 CG HIS A 31 -1.568 2.260 6.971 1.00 0.00 C ATOM 426 ND1 HIS A 31 -0.823 1.874 8.066 1.00 0.00 N ATOM 427 CD2 HIS A 31 -0.909 1.792 5.886 1.00 0.00 C ATOM 428 CE1 HIS A 31 0.240 1.205 7.658 1.00 0.00 C ATOM 429 NE2 HIS A 31 0.211 1.140 6.339 1.00 0.00 N ATOM 0 H HIS A 31 -4.530 4.602 6.179 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.454 4.893 8.096 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -3.353 2.756 8.003 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -3.499 2.768 6.257 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -1.057 2.074 9.039 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.208 1.910 4.855 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.003 0.783 8.295 1.00 0.00 H new ATOM 437 N GLN A 32 -1.665 5.494 5.061 1.00 0.00 N ATOM 438 CA GLN A 32 -0.589 5.882 4.157 1.00 0.00 C ATOM 439 C GLN A 32 0.061 7.185 4.611 1.00 0.00 C ATOM 440 O GLN A 32 1.257 7.398 4.407 1.00 0.00 O ATOM 441 CB GLN A 32 -1.122 6.034 2.731 1.00 0.00 C ATOM 442 CG GLN A 32 -1.314 4.710 2.009 1.00 0.00 C ATOM 443 CD GLN A 32 -1.139 4.833 0.508 1.00 0.00 C ATOM 444 OE1 GLN A 32 -0.595 5.821 0.014 1.00 0.00 O ATOM 445 NE2 GLN A 32 -1.599 3.827 -0.226 1.00 0.00 N ATOM 0 H GLN A 32 -2.602 5.710 4.719 1.00 0.00 H new ATOM 0 HA GLN A 32 0.166 5.096 4.173 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -2.075 6.563 2.763 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -0.432 6.654 2.158 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.600 3.983 2.396 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -2.310 4.324 2.224 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.043 3.028 0.226 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.508 3.854 -1.242 1.00 0.00 H new ATOM 454 N LEU A 33 -0.733 8.053 5.227 1.00 0.00 N ATOM 455 CA LEU A 33 -0.235 9.336 5.710 1.00 0.00 C ATOM 456 C LEU A 33 0.881 9.138 6.731 1.00 0.00 C ATOM 457 O LEU A 33 1.684 10.039 6.970 1.00 0.00 O ATOM 458 CB LEU A 33 -1.374 10.145 6.334 1.00 0.00 C ATOM 459 CG LEU A 33 -2.510 10.543 5.390 1.00 0.00 C ATOM 460 CD1 LEU A 33 -3.697 11.075 6.178 1.00 0.00 C ATOM 461 CD2 LEU A 33 -2.029 11.577 4.383 1.00 0.00 C ATOM 0 H LEU A 33 -1.725 7.892 5.404 1.00 0.00 H new ATOM 0 HA LEU A 33 0.169 9.884 4.859 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.797 9.566 7.155 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.953 11.053 6.767 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.831 9.656 4.844 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -4.495 11.353 5.490 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -4.057 10.304 6.859 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.391 11.950 6.751 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -2.850 11.848 3.720 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -1.681 12.465 4.911 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -1.211 11.160 3.796 1.00 0.00 H new ATOM 473 N ILE A 34 0.925 7.951 7.328 1.00 0.00 N ATOM 474 CA ILE A 34 1.945 7.634 8.320 1.00 0.00 C ATOM 475 C ILE A 34 3.304 7.422 7.663 1.00 0.00 C ATOM 476 O ILE A 34 4.345 7.680 8.268 1.00 0.00 O ATOM 477 CB ILE A 34 1.574 6.374 9.125 1.00 0.00 C ATOM 478 CG1 ILE A 34 2.077 5.119 8.409 1.00 0.00 C ATOM 479 CG2 ILE A 34 0.069 6.304 9.336 1.00 0.00 C ATOM 480 CD1 ILE A 34 1.610 3.830 9.048 1.00 0.00 C ATOM 0 H ILE A 34 0.267 7.194 7.142 1.00 0.00 H new ATOM 0 HA ILE A 34 2.001 8.485 8.998 1.00 0.00 H new ATOM 0 HB ILE A 34 2.055 6.430 10.102 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.742 5.143 7.372 1.00 0.00 H new ATOM 0 HG13 ILE A 34 3.167 5.133 8.392 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -0.177 5.408 9.906 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -0.263 7.186 9.884 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -0.433 6.268 8.369 1.00 0.00 H new ATOM 0 HD11 ILE A 34 2.005 2.982 8.488 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.968 3.783 10.077 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.521 3.794 9.041 1.00 0.00 H new ATOM 492 N HIS A 35 3.287 6.952 6.420 1.00 0.00 N ATOM 493 CA HIS A 35 4.520 6.708 5.678 1.00 0.00 C ATOM 494 C HIS A 35 5.111 8.016 5.161 1.00 0.00 C ATOM 495 O HIS A 35 6.330 8.169 5.083 1.00 0.00 O ATOM 496 CB HIS A 35 4.257 5.757 4.510 1.00 0.00 C ATOM 497 CG HIS A 35 4.082 4.329 4.927 1.00 0.00 C ATOM 498 ND1 HIS A 35 5.093 3.581 5.493 1.00 0.00 N ATOM 499 CD2 HIS A 35 3.004 3.513 4.861 1.00 0.00 C ATOM 500 CE1 HIS A 35 4.645 2.366 5.754 1.00 0.00 C ATOM 501 NE2 HIS A 35 3.380 2.299 5.380 1.00 0.00 N ATOM 0 H HIS A 35 2.434 6.732 5.905 1.00 0.00 H new ATOM 0 HA HIS A 35 5.239 6.248 6.357 1.00 0.00 H new ATOM 0 HB2 HIS A 35 3.362 6.084 3.980 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.086 5.822 3.806 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.039 3.914 5.681 1.00 0.00 H new ATOM 0 HD2 HIS A 35 2.029 3.769 4.472 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.216 1.564 6.198 1.00 0.00 H new ATOM 509 N ALA A 36 4.240 8.956 4.810 1.00 0.00 N ATOM 510 CA ALA A 36 4.676 10.251 4.302 1.00 0.00 C ATOM 511 C ALA A 36 4.914 11.235 5.442 1.00 0.00 C ATOM 512 O ALA A 36 4.004 11.949 5.859 1.00 0.00 O ATOM 513 CB ALA A 36 3.650 10.808 3.326 1.00 0.00 C ATOM 0 H ALA A 36 3.228 8.845 4.868 1.00 0.00 H new ATOM 0 HA ALA A 36 5.620 10.109 3.776 1.00 0.00 H new ATOM 0 HB1 ALA A 36 3.989 11.775 2.955 1.00 0.00 H new ATOM 0 HB2 ALA A 36 3.532 10.119 2.489 1.00 0.00 H new ATOM 0 HB3 ALA A 36 2.693 10.929 3.834 1.00 0.00 H new ATOM 519 N GLY A 37 6.146 11.267 5.942 1.00 0.00 N ATOM 520 CA GLY A 37 6.481 12.167 7.030 1.00 0.00 C ATOM 521 C GLY A 37 6.538 13.616 6.587 1.00 0.00 C ATOM 522 O GLY A 37 7.538 14.060 6.025 1.00 0.00 O ATOM 0 H GLY A 37 6.917 10.686 5.613 1.00 0.00 H new ATOM 0 HA2 GLY A 37 5.742 12.062 7.825 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.445 11.881 7.451 1.00 0.00 H new ATOM 526 N GLU A 38 5.461 14.353 6.840 1.00 0.00 N ATOM 527 CA GLU A 38 5.393 15.760 6.461 1.00 0.00 C ATOM 528 C GLU A 38 5.952 16.649 7.568 1.00 0.00 C ATOM 529 O GLU A 38 5.300 16.875 8.586 1.00 0.00 O ATOM 530 CB GLU A 38 3.948 16.158 6.152 1.00 0.00 C ATOM 531 CG GLU A 38 3.427 15.590 4.843 1.00 0.00 C ATOM 532 CD GLU A 38 1.916 15.459 4.825 1.00 0.00 C ATOM 533 OE1 GLU A 38 1.230 16.494 4.956 1.00 0.00 O ATOM 534 OE2 GLU A 38 1.420 14.322 4.680 1.00 0.00 O ATOM 0 H GLU A 38 4.625 14.000 7.305 1.00 0.00 H new ATOM 0 HA GLU A 38 6.000 15.899 5.566 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.305 15.821 6.966 1.00 0.00 H new ATOM 0 HB3 GLU A 38 3.878 17.245 6.120 1.00 0.00 H new ATOM 0 HG2 GLU A 38 3.742 16.233 4.021 1.00 0.00 H new ATOM 0 HG3 GLU A 38 3.875 14.611 4.672 1.00 0.00 H new ATOM 541 N ASN A 39 7.165 17.152 7.359 1.00 0.00 N ATOM 542 CA ASN A 39 7.813 18.016 8.339 1.00 0.00 C ATOM 543 C ASN A 39 8.698 19.051 7.650 1.00 0.00 C ATOM 544 O ASN A 39 9.332 18.782 6.630 1.00 0.00 O ATOM 545 CB ASN A 39 8.649 17.181 9.312 1.00 0.00 C ATOM 546 CG ASN A 39 7.997 15.852 9.640 1.00 0.00 C ATOM 547 OD1 ASN A 39 8.401 14.807 9.128 1.00 0.00 O ATOM 548 ND2 ASN A 39 6.984 15.885 10.498 1.00 0.00 N ATOM 0 H ASN A 39 7.718 16.976 6.520 1.00 0.00 H new ATOM 0 HA ASN A 39 7.036 18.540 8.895 1.00 0.00 H new ATOM 0 HB2 ASN A 39 9.634 17.003 8.880 1.00 0.00 H new ATOM 0 HB3 ASN A 39 8.802 17.745 10.232 1.00 0.00 H new ATOM 0 HD21 ASN A 39 6.507 15.022 10.757 1.00 0.00 H new ATOM 0 HD22 ASN A 39 6.683 16.774 10.898 1.00 0.00 H new ATOM 555 N PRO A 40 8.742 20.264 8.220 1.00 0.00 N ATOM 556 CA PRO A 40 9.546 21.364 7.679 1.00 0.00 C ATOM 557 C PRO A 40 11.043 21.124 7.844 1.00 0.00 C ATOM 558 O PRO A 40 11.863 21.856 7.292 1.00 0.00 O ATOM 559 CB PRO A 40 9.103 22.570 8.512 1.00 0.00 C ATOM 560 CG PRO A 40 8.613 21.987 9.792 1.00 0.00 C ATOM 561 CD PRO A 40 8.011 20.655 9.437 1.00 0.00 C ATOM 0 HA PRO A 40 9.395 21.490 6.607 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.930 23.259 8.682 1.00 0.00 H new ATOM 0 HB3 PRO A 40 8.318 23.133 8.007 1.00 0.00 H new ATOM 0 HG2 PRO A 40 9.429 21.869 10.505 1.00 0.00 H new ATOM 0 HG3 PRO A 40 7.874 22.637 10.259 1.00 0.00 H new ATOM 0 HD2 PRO A 40 8.145 19.927 10.237 1.00 0.00 H new ATOM 0 HD3 PRO A 40 6.939 20.734 9.254 1.00 0.00 H new ATOM 569 N SER A 41 11.391 20.093 8.608 1.00 0.00 N ATOM 570 CA SER A 41 12.790 19.759 8.848 1.00 0.00 C ATOM 571 C SER A 41 13.429 19.162 7.598 1.00 0.00 C ATOM 572 O SER A 41 12.965 18.150 7.073 1.00 0.00 O ATOM 573 CB SER A 41 12.908 18.775 10.014 1.00 0.00 C ATOM 574 OG SER A 41 14.247 18.341 10.182 1.00 0.00 O ATOM 0 H SER A 41 10.724 19.475 9.071 1.00 0.00 H new ATOM 0 HA SER A 41 13.319 20.678 9.101 1.00 0.00 H new ATOM 0 HB2 SER A 41 12.558 19.249 10.931 1.00 0.00 H new ATOM 0 HB3 SER A 41 12.263 17.915 9.834 1.00 0.00 H new ATOM 0 HG SER A 41 14.296 17.714 10.934 1.00 0.00 H new ATOM 580 N GLY A 42 14.497 19.797 7.125 1.00 0.00 N ATOM 581 CA GLY A 42 15.182 19.316 5.940 1.00 0.00 C ATOM 582 C GLY A 42 14.223 18.930 4.832 1.00 0.00 C ATOM 583 O GLY A 42 13.870 17.762 4.666 1.00 0.00 O ATOM 0 H GLY A 42 14.900 20.636 7.542 1.00 0.00 H new ATOM 0 HA2 GLY A 42 15.859 20.089 5.577 1.00 0.00 H new ATOM 0 HA3 GLY A 42 15.794 18.453 6.203 1.00 0.00 H new ATOM 587 N PRO A 43 13.783 19.928 4.051 1.00 0.00 N ATOM 588 CA PRO A 43 12.852 19.711 2.940 1.00 0.00 C ATOM 589 C PRO A 43 13.496 18.957 1.782 1.00 0.00 C ATOM 590 O PRO A 43 12.835 18.634 0.794 1.00 0.00 O ATOM 591 CB PRO A 43 12.476 21.132 2.510 1.00 0.00 C ATOM 592 CG PRO A 43 13.630 21.973 2.934 1.00 0.00 C ATOM 593 CD PRO A 43 14.162 21.344 4.191 1.00 0.00 C ATOM 0 HA PRO A 43 11.999 19.100 3.237 1.00 0.00 H new ATOM 0 HB2 PRO A 43 12.317 21.191 1.433 1.00 0.00 H new ATOM 0 HB3 PRO A 43 11.552 21.459 2.987 1.00 0.00 H new ATOM 0 HG2 PRO A 43 14.396 22.004 2.159 1.00 0.00 H new ATOM 0 HG3 PRO A 43 13.318 23.002 3.115 1.00 0.00 H new ATOM 0 HD2 PRO A 43 15.242 21.464 4.275 1.00 0.00 H new ATOM 0 HD3 PRO A 43 13.721 21.792 5.082 1.00 0.00 H new ATOM 601 N SER A 44 14.789 18.679 1.909 1.00 0.00 N ATOM 602 CA SER A 44 15.523 17.965 0.871 1.00 0.00 C ATOM 603 C SER A 44 15.747 18.856 -0.347 1.00 0.00 C ATOM 604 O SER A 44 15.615 18.412 -1.487 1.00 0.00 O ATOM 605 CB SER A 44 14.767 16.700 0.459 1.00 0.00 C ATOM 606 OG SER A 44 15.642 15.749 -0.121 1.00 0.00 O ATOM 0 H SER A 44 15.350 18.937 2.721 1.00 0.00 H new ATOM 0 HA SER A 44 16.494 17.683 1.277 1.00 0.00 H new ATOM 0 HB2 SER A 44 14.278 16.265 1.331 1.00 0.00 H new ATOM 0 HB3 SER A 44 13.982 16.957 -0.252 1.00 0.00 H new ATOM 0 HG SER A 44 16.107 16.154 -0.883 1.00 0.00 H new ATOM 612 N SER A 45 16.086 20.117 -0.096 1.00 0.00 N ATOM 613 CA SER A 45 16.324 21.073 -1.170 1.00 0.00 C ATOM 614 C SER A 45 17.473 20.612 -2.062 1.00 0.00 C ATOM 615 O SER A 45 18.595 20.414 -1.597 1.00 0.00 O ATOM 616 CB SER A 45 16.635 22.455 -0.592 1.00 0.00 C ATOM 617 OG SER A 45 16.620 23.447 -1.604 1.00 0.00 O ATOM 0 H SER A 45 16.202 20.500 0.842 1.00 0.00 H new ATOM 0 HA SER A 45 15.419 21.135 -1.775 1.00 0.00 H new ATOM 0 HB2 SER A 45 15.903 22.704 0.176 1.00 0.00 H new ATOM 0 HB3 SER A 45 17.612 22.439 -0.109 1.00 0.00 H new ATOM 0 HG SER A 45 16.820 24.321 -1.208 1.00 0.00 H new ATOM 623 N GLY A 46 17.184 20.444 -3.349 1.00 0.00 N ATOM 624 CA GLY A 46 18.202 20.008 -4.287 1.00 0.00 C ATOM 625 C GLY A 46 17.630 19.684 -5.654 1.00 0.00 C ATOM 626 O GLY A 46 16.632 20.287 -6.043 1.00 0.00 O ATOM 0 H GLY A 46 16.263 20.602 -3.759 1.00 0.00 H new ATOM 0 HA2 GLY A 46 18.957 20.788 -4.388 1.00 0.00 H new ATOM 0 HA3 GLY A 46 18.705 19.127 -3.889 1.00 0.00 H new TER 630 GLY A 46 HETATM 631 ZN ZN A 201 1.840 0.999 5.105 1.00 0.00 ZN