USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 302 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 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -59:sc= 0.00229 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0.0271 USER MOD Single : A 6 SER OG : rot 180:sc=-0.00751 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= -2.19! (180deg=-2.19!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS :FLIP no HD1:sc= -3.57! C(o=-5.7!,f=-3.6!) USER MOD Single : A 25 HIS : no HD1:sc= -1.25 X(o=-1.3,f=-0.88) USER MOD Single : A 27 SER OG : rot 180:sc= -0.0237 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -0.0103 K(o=-0.01,f=-1.2) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.76) USER MOD Single : A 36 SER OG : rot -170:sc= -0.0306 USER MOD Single : A 39 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0176) 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= -0.0429 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.458 -31.069 5.555 1.00 0.00 N ATOM 2 CA GLY A 1 6.760 -32.340 5.620 1.00 0.00 C ATOM 3 C GLY A 1 5.317 -32.186 6.061 1.00 0.00 C ATOM 4 O GLY A 1 5.038 -32.028 7.250 1.00 0.00 O ATOM 0 H1 GLY A 1 8.439 -31.227 5.249 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.980 -30.445 4.875 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.456 -30.623 6.495 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.789 -32.817 4.641 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.280 -33.002 6.313 1.00 0.00 H new ATOM 8 N SER A 2 4.399 -32.230 5.101 1.00 0.00 N ATOM 9 CA SER A 2 2.978 -32.089 5.396 1.00 0.00 C ATOM 10 C SER A 2 2.657 -30.671 5.859 1.00 0.00 C ATOM 11 O SER A 2 1.895 -30.473 6.805 1.00 0.00 O ATOM 12 CB SER A 2 2.556 -33.096 6.469 1.00 0.00 C ATOM 13 OG SER A 2 1.161 -33.340 6.418 1.00 0.00 O ATOM 0 H SER A 2 4.614 -32.362 4.113 1.00 0.00 H new ATOM 0 HA SER A 2 2.421 -32.288 4.481 1.00 0.00 H new ATOM 0 HB2 SER A 2 3.097 -34.031 6.328 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.826 -32.717 7.455 1.00 0.00 H new ATOM 0 HG SER A 2 0.677 -32.499 6.556 1.00 0.00 H new ATOM 19 N SER A 3 3.245 -29.689 5.184 1.00 0.00 N ATOM 20 CA SER A 3 3.026 -28.288 5.528 1.00 0.00 C ATOM 21 C SER A 3 1.542 -27.940 5.467 1.00 0.00 C ATOM 22 O SER A 3 1.001 -27.665 4.397 1.00 0.00 O ATOM 23 CB SER A 3 3.814 -27.380 4.582 1.00 0.00 C ATOM 24 OG SER A 3 5.145 -27.203 5.035 1.00 0.00 O ATOM 0 H SER A 3 3.876 -29.837 4.396 1.00 0.00 H new ATOM 0 HA SER A 3 3.377 -28.130 6.548 1.00 0.00 H new ATOM 0 HB2 SER A 3 3.822 -27.812 3.581 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.320 -26.411 4.508 1.00 0.00 H new ATOM 0 HG SER A 3 5.628 -26.620 4.412 1.00 0.00 H new ATOM 30 N GLY A 4 0.889 -27.954 6.625 1.00 0.00 N ATOM 31 CA GLY A 4 -0.526 -27.638 6.683 1.00 0.00 C ATOM 32 C GLY A 4 -0.782 -26.165 6.932 1.00 0.00 C ATOM 33 O GLY A 4 -1.683 -25.804 7.690 1.00 0.00 O ATOM 0 H GLY A 4 1.315 -28.179 7.524 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.999 -27.932 5.746 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.994 -28.224 7.474 1.00 0.00 H new ATOM 37 N SER A 5 0.014 -25.311 6.296 1.00 0.00 N ATOM 38 CA SER A 5 -0.127 -23.869 6.457 1.00 0.00 C ATOM 39 C SER A 5 -1.515 -23.407 6.024 1.00 0.00 C ATOM 40 O SER A 5 -2.147 -22.589 6.694 1.00 0.00 O ATOM 41 CB SER A 5 0.943 -23.137 5.645 1.00 0.00 C ATOM 42 OG SER A 5 1.141 -23.756 4.386 1.00 0.00 O ATOM 0 H SER A 5 0.763 -25.593 5.664 1.00 0.00 H new ATOM 0 HA SER A 5 0.003 -23.632 7.513 1.00 0.00 H new ATOM 0 HB2 SER A 5 0.647 -22.098 5.500 1.00 0.00 H new ATOM 0 HB3 SER A 5 1.881 -23.126 6.200 1.00 0.00 H new ATOM 0 HG SER A 5 1.828 -23.268 3.886 1.00 0.00 H new ATOM 48 N SER A 6 -1.984 -23.937 4.899 1.00 0.00 N ATOM 49 CA SER A 6 -3.296 -23.577 4.373 1.00 0.00 C ATOM 50 C SER A 6 -3.615 -22.114 4.664 1.00 0.00 C ATOM 51 O SER A 6 -4.724 -21.779 5.077 1.00 0.00 O ATOM 52 CB SER A 6 -4.376 -24.476 4.978 1.00 0.00 C ATOM 53 OG SER A 6 -4.533 -24.224 6.363 1.00 0.00 O ATOM 0 H SER A 6 -1.475 -24.617 4.334 1.00 0.00 H new ATOM 0 HA SER A 6 -3.278 -23.719 3.292 1.00 0.00 H new ATOM 0 HB2 SER A 6 -5.323 -24.308 4.465 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.111 -25.522 4.823 1.00 0.00 H new ATOM 0 HG SER A 6 -5.230 -24.810 6.725 1.00 0.00 H new ATOM 59 N GLY A 7 -2.632 -21.245 4.444 1.00 0.00 N ATOM 60 CA GLY A 7 -2.827 -19.828 4.688 1.00 0.00 C ATOM 61 C GLY A 7 -4.233 -19.370 4.355 1.00 0.00 C ATOM 62 O GLY A 7 -4.816 -19.802 3.360 1.00 0.00 O ATOM 0 H GLY A 7 -1.705 -21.497 4.101 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.616 -19.610 5.735 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.112 -19.259 4.094 1.00 0.00 H new ATOM 66 N THR A 8 -4.782 -18.492 5.189 1.00 0.00 N ATOM 67 CA THR A 8 -6.129 -17.978 4.979 1.00 0.00 C ATOM 68 C THR A 8 -6.328 -17.531 3.536 1.00 0.00 C ATOM 69 O THR A 8 -7.183 -18.058 2.825 1.00 0.00 O ATOM 70 CB THR A 8 -6.430 -16.793 5.917 1.00 0.00 C ATOM 71 OG1 THR A 8 -6.262 -17.194 7.282 1.00 0.00 O ATOM 72 CG2 THR A 8 -7.847 -16.281 5.705 1.00 0.00 C ATOM 0 H THR A 8 -4.314 -18.122 6.016 1.00 0.00 H new ATOM 0 HA THR A 8 -6.817 -18.793 5.202 1.00 0.00 H new ATOM 0 HB THR A 8 -5.732 -15.989 5.686 1.00 0.00 H new ATOM 0 HG1 THR A 8 -6.453 -16.435 7.872 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.036 -15.445 6.378 1.00 0.00 H new ATOM 0 HG22 THR A 8 -7.964 -15.950 4.673 1.00 0.00 H new ATOM 0 HG23 THR A 8 -8.558 -17.081 5.912 1.00 0.00 H new ATOM 80 N GLY A 9 -5.533 -16.555 3.107 1.00 0.00 N ATOM 81 CA GLY A 9 -5.638 -16.054 1.749 1.00 0.00 C ATOM 82 C GLY A 9 -4.692 -14.900 1.482 1.00 0.00 C ATOM 83 O GLY A 9 -3.516 -14.959 1.839 1.00 0.00 O ATOM 0 H GLY A 9 -4.818 -16.102 3.676 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.426 -16.863 1.049 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.662 -15.731 1.562 1.00 0.00 H new ATOM 87 N GLU A 10 -5.207 -13.850 0.851 1.00 0.00 N ATOM 88 CA GLU A 10 -4.398 -12.679 0.534 1.00 0.00 C ATOM 89 C GLU A 10 -5.204 -11.395 0.713 1.00 0.00 C ATOM 90 O GLU A 10 -6.422 -11.383 0.531 1.00 0.00 O ATOM 91 CB GLU A 10 -3.872 -12.767 -0.901 1.00 0.00 C ATOM 92 CG GLU A 10 -2.553 -13.510 -1.020 1.00 0.00 C ATOM 93 CD GLU A 10 -2.128 -13.717 -2.462 1.00 0.00 C ATOM 94 OE1 GLU A 10 -2.872 -14.384 -3.210 1.00 0.00 O ATOM 95 OE2 GLU A 10 -1.051 -13.210 -2.840 1.00 0.00 O ATOM 0 H GLU A 10 -6.179 -13.786 0.549 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.553 -12.657 1.223 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.617 -13.264 -1.522 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.749 -11.759 -1.296 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.778 -12.954 -0.493 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.640 -14.479 -0.528 1.00 0.00 H new ATOM 102 N LYS A 11 -4.516 -10.317 1.073 1.00 0.00 N ATOM 103 CA LYS A 11 -5.166 -9.028 1.277 1.00 0.00 C ATOM 104 C LYS A 11 -5.092 -8.175 0.014 1.00 0.00 C ATOM 105 O LYS A 11 -4.169 -8.294 -0.791 1.00 0.00 O ATOM 106 CB LYS A 11 -4.514 -8.284 2.445 1.00 0.00 C ATOM 107 CG LYS A 11 -3.000 -8.400 2.471 1.00 0.00 C ATOM 108 CD LYS A 11 -2.546 -9.604 3.279 1.00 0.00 C ATOM 109 CE LYS A 11 -1.124 -10.010 2.924 1.00 0.00 C ATOM 110 NZ LYS A 11 -0.120 -9.316 3.776 1.00 0.00 N ATOM 0 H LYS A 11 -3.508 -10.310 1.230 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.215 -9.211 1.510 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.788 -7.230 2.392 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.916 -8.671 3.381 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.623 -8.482 1.452 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.572 -7.493 2.897 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.605 -9.373 4.343 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.220 -10.441 3.097 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -1.015 -11.088 3.039 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.932 -9.780 1.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 0.836 -9.620 3.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.207 -8.288 3.647 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -0.287 -9.555 4.774 1.00 0.00 H new ATOM 124 N PRO A 12 -6.087 -7.293 -0.164 1.00 0.00 N ATOM 125 CA PRO A 12 -6.156 -6.402 -1.326 1.00 0.00 C ATOM 126 C PRO A 12 -5.076 -5.327 -1.297 1.00 0.00 C ATOM 127 O PRO A 12 -4.684 -4.798 -2.338 1.00 0.00 O ATOM 128 CB PRO A 12 -7.545 -5.769 -1.206 1.00 0.00 C ATOM 129 CG PRO A 12 -7.868 -5.839 0.247 1.00 0.00 C ATOM 130 CD PRO A 12 -7.221 -7.097 0.755 1.00 0.00 C ATOM 0 HA PRO A 12 -5.997 -6.939 -2.261 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.543 -4.739 -1.562 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.280 -6.311 -1.802 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.487 -4.964 0.774 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -8.946 -5.863 0.406 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.888 -6.989 1.787 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.910 -7.942 0.729 1.00 0.00 H new ATOM 138 N TYR A 13 -4.598 -5.007 -0.100 1.00 0.00 N ATOM 139 CA TYR A 13 -3.563 -3.993 0.065 1.00 0.00 C ATOM 140 C TYR A 13 -2.372 -4.550 0.839 1.00 0.00 C ATOM 141 O TYR A 13 -2.478 -4.857 2.025 1.00 0.00 O ATOM 142 CB TYR A 13 -4.129 -2.770 0.789 1.00 0.00 C ATOM 143 CG TYR A 13 -5.561 -2.455 0.418 1.00 0.00 C ATOM 144 CD1 TYR A 13 -5.871 -1.881 -0.809 1.00 0.00 C ATOM 145 CD2 TYR A 13 -6.603 -2.733 1.293 1.00 0.00 C ATOM 146 CE1 TYR A 13 -7.177 -1.591 -1.152 1.00 0.00 C ATOM 147 CE2 TYR A 13 -7.913 -2.448 0.958 1.00 0.00 C ATOM 148 CZ TYR A 13 -8.195 -1.877 -0.265 1.00 0.00 C ATOM 149 OH TYR A 13 -9.498 -1.591 -0.604 1.00 0.00 O ATOM 0 H TYR A 13 -4.911 -5.435 0.771 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.221 -3.695 -0.926 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.069 -2.935 1.865 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.506 -1.905 0.564 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.077 -1.658 -1.506 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.386 -3.180 2.252 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.400 -1.143 -2.109 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.711 -2.671 1.650 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.092 -1.855 0.129 1.00 0.00 H new ATOM 159 N GLU A 14 -1.238 -4.676 0.156 1.00 0.00 N ATOM 160 CA GLU A 14 -0.027 -5.196 0.779 1.00 0.00 C ATOM 161 C GLU A 14 1.208 -4.462 0.263 1.00 0.00 C ATOM 162 O GLU A 14 1.518 -4.504 -0.928 1.00 0.00 O ATOM 163 CB GLU A 14 0.109 -6.696 0.508 1.00 0.00 C ATOM 164 CG GLU A 14 1.462 -7.265 0.901 1.00 0.00 C ATOM 165 CD GLU A 14 2.465 -7.223 -0.235 1.00 0.00 C ATOM 166 OE1 GLU A 14 2.049 -6.964 -1.384 1.00 0.00 O ATOM 167 OE2 GLU A 14 3.665 -7.451 0.023 1.00 0.00 O ATOM 0 H GLU A 14 -1.133 -4.425 -0.827 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.104 -5.033 1.854 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.671 -7.227 1.053 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.060 -6.882 -0.553 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.855 -6.704 1.749 1.00 0.00 H new ATOM 0 HG3 GLU A 14 1.336 -8.296 1.232 1.00 0.00 H new ATOM 174 N CYS A 15 1.909 -3.788 1.169 1.00 0.00 N ATOM 175 CA CYS A 15 3.109 -3.043 0.808 1.00 0.00 C ATOM 176 C CYS A 15 3.984 -3.850 -0.146 1.00 0.00 C ATOM 177 O CYS A 15 3.790 -5.054 -0.315 1.00 0.00 O ATOM 178 CB CYS A 15 3.905 -2.678 2.063 1.00 0.00 C ATOM 179 SG CYS A 15 4.941 -1.191 1.881 1.00 0.00 S ATOM 0 H CYS A 15 1.666 -3.743 2.159 1.00 0.00 H new ATOM 0 HA CYS A 15 2.800 -2.128 0.303 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.210 -2.525 2.889 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.542 -3.520 2.334 1.00 0.00 H new ATOM 184 N ASP A 16 4.948 -3.179 -0.767 1.00 0.00 N ATOM 185 CA ASP A 16 5.854 -3.833 -1.703 1.00 0.00 C ATOM 186 C ASP A 16 7.237 -4.015 -1.084 1.00 0.00 C ATOM 187 O ASP A 16 7.924 -5.001 -1.352 1.00 0.00 O ATOM 188 CB ASP A 16 5.963 -3.019 -2.994 1.00 0.00 C ATOM 189 CG ASP A 16 4.641 -2.919 -3.728 1.00 0.00 C ATOM 190 OD1 ASP A 16 3.990 -3.966 -3.923 1.00 0.00 O ATOM 191 OD2 ASP A 16 4.256 -1.793 -4.108 1.00 0.00 O ATOM 0 H ASP A 16 5.122 -2.182 -0.639 1.00 0.00 H new ATOM 0 HA ASP A 16 5.447 -4.817 -1.936 1.00 0.00 H new ATOM 0 HB2 ASP A 16 6.322 -2.017 -2.759 1.00 0.00 H new ATOM 0 HB3 ASP A 16 6.705 -3.478 -3.648 1.00 0.00 H new ATOM 196 N VAL A 17 7.639 -3.056 -0.255 1.00 0.00 N ATOM 197 CA VAL A 17 8.940 -3.111 0.402 1.00 0.00 C ATOM 198 C VAL A 17 8.902 -4.028 1.619 1.00 0.00 C ATOM 199 O VAL A 17 9.596 -5.045 1.665 1.00 0.00 O ATOM 200 CB VAL A 17 9.404 -1.710 0.843 1.00 0.00 C ATOM 201 CG1 VAL A 17 10.752 -1.790 1.543 1.00 0.00 C ATOM 202 CG2 VAL A 17 9.470 -0.770 -0.352 1.00 0.00 C ATOM 0 H VAL A 17 7.083 -2.233 -0.023 1.00 0.00 H new ATOM 0 HA VAL A 17 9.647 -3.508 -0.326 1.00 0.00 H new ATOM 0 HB VAL A 17 8.677 -1.311 1.550 1.00 0.00 H new ATOM 0 HG11 VAL A 17 11.064 -0.791 1.847 1.00 0.00 H new ATOM 0 HG12 VAL A 17 10.668 -2.428 2.423 1.00 0.00 H new ATOM 0 HG13 VAL A 17 11.492 -2.209 0.861 1.00 0.00 H new ATOM 0 HG21 VAL A 17 9.800 0.215 -0.022 1.00 0.00 H new ATOM 0 HG22 VAL A 17 10.175 -1.162 -1.085 1.00 0.00 H new ATOM 0 HG23 VAL A 17 8.482 -0.689 -0.806 1.00 0.00 H new ATOM 212 N CYS A 18 8.088 -3.663 2.604 1.00 0.00 N ATOM 213 CA CYS A 18 7.959 -4.453 3.822 1.00 0.00 C ATOM 214 C CYS A 18 6.933 -5.568 3.642 1.00 0.00 C ATOM 215 O CYS A 18 6.942 -6.558 4.374 1.00 0.00 O ATOM 216 CB CYS A 18 7.553 -3.557 4.995 1.00 0.00 C ATOM 217 SG CYS A 18 5.855 -2.908 4.882 1.00 0.00 S ATOM 0 H CYS A 18 7.508 -2.825 2.582 1.00 0.00 H new ATOM 0 HA CYS A 18 8.927 -4.905 4.036 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.654 -4.122 5.922 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.247 -2.719 5.056 1.00 0.00 H new ATOM 222 N ARG A 19 6.052 -5.401 2.662 1.00 0.00 N ATOM 223 CA ARG A 19 5.019 -6.392 2.385 1.00 0.00 C ATOM 224 C ARG A 19 4.083 -6.550 3.580 1.00 0.00 C ATOM 225 O ARG A 19 3.752 -7.667 3.979 1.00 0.00 O ATOM 226 CB ARG A 19 5.656 -7.740 2.040 1.00 0.00 C ATOM 227 CG ARG A 19 6.371 -7.750 0.699 1.00 0.00 C ATOM 228 CD ARG A 19 7.802 -7.254 0.827 1.00 0.00 C ATOM 229 NE ARG A 19 8.728 -8.333 1.161 1.00 0.00 N ATOM 230 CZ ARG A 19 10.027 -8.299 0.884 1.00 0.00 C ATOM 231 NH1 ARG A 19 10.551 -7.245 0.274 1.00 0.00 N ATOM 232 NH2 ARG A 19 10.805 -9.320 1.220 1.00 0.00 N ATOM 0 H ARG A 19 6.033 -4.588 2.046 1.00 0.00 H new ATOM 0 HA ARG A 19 4.436 -6.044 1.532 1.00 0.00 H new ATOM 0 HB2 ARG A 19 6.366 -8.008 2.823 1.00 0.00 H new ATOM 0 HB3 ARG A 19 4.882 -8.507 2.035 1.00 0.00 H new ATOM 0 HG2 ARG A 19 6.370 -8.761 0.293 1.00 0.00 H new ATOM 0 HG3 ARG A 19 5.829 -7.122 -0.008 1.00 0.00 H new ATOM 0 HD2 ARG A 19 8.110 -6.789 -0.110 1.00 0.00 H new ATOM 0 HD3 ARG A 19 7.851 -6.483 1.596 1.00 0.00 H new ATOM 0 HE ARG A 19 8.357 -9.158 1.633 1.00 0.00 H new ATOM 0 HH11 ARG A 19 9.957 -6.457 0.016 1.00 0.00 H new ATOM 0 HH12 ARG A 19 11.549 -7.222 0.063 1.00 0.00 H new ATOM 0 HH21 ARG A 19 10.406 -10.132 1.691 1.00 0.00 H new ATOM 0 HH22 ARG A 19 11.802 -9.293 1.007 1.00 0.00 H new ATOM 246 N LYS A 20 3.661 -5.426 4.147 1.00 0.00 N ATOM 247 CA LYS A 20 2.763 -5.437 5.296 1.00 0.00 C ATOM 248 C LYS A 20 1.307 -5.362 4.848 1.00 0.00 C ATOM 249 O LYS A 20 1.008 -4.892 3.751 1.00 0.00 O ATOM 250 CB LYS A 20 3.082 -4.269 6.231 1.00 0.00 C ATOM 251 CG LYS A 20 2.435 -4.391 7.600 1.00 0.00 C ATOM 252 CD LYS A 20 2.785 -3.209 8.489 1.00 0.00 C ATOM 253 CE LYS A 20 2.004 -3.244 9.794 1.00 0.00 C ATOM 254 NZ LYS A 20 1.778 -1.877 10.341 1.00 0.00 N ATOM 0 H LYS A 20 3.927 -4.494 3.829 1.00 0.00 H new ATOM 0 HA LYS A 20 2.912 -6.374 5.833 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.163 -4.198 6.354 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.753 -3.341 5.764 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.353 -4.455 7.488 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.761 -5.315 8.077 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.854 -3.217 8.703 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.572 -2.279 7.961 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.044 -3.733 9.630 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.546 -3.843 10.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.243 -1.943 11.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 2.694 -1.419 10.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 1.239 -1.313 9.654 1.00 0.00 H new ATOM 268 N ALA A 21 0.404 -5.826 5.706 1.00 0.00 N ATOM 269 CA ALA A 21 -1.021 -5.807 5.401 1.00 0.00 C ATOM 270 C ALA A 21 -1.724 -4.668 6.131 1.00 0.00 C ATOM 271 O ALA A 21 -1.378 -4.336 7.264 1.00 0.00 O ATOM 272 CB ALA A 21 -1.656 -7.141 5.764 1.00 0.00 C ATOM 0 H ALA A 21 0.635 -6.220 6.618 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.136 -5.642 4.330 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.720 -7.113 5.531 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.180 -7.938 5.192 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.523 -7.330 6.829 1.00 0.00 H new ATOM 278 N PHE A 22 -2.713 -4.071 5.473 1.00 0.00 N ATOM 279 CA PHE A 22 -3.464 -2.968 6.060 1.00 0.00 C ATOM 280 C PHE A 22 -4.966 -3.177 5.884 1.00 0.00 C ATOM 281 O PHE A 22 -5.402 -3.902 4.989 1.00 0.00 O ATOM 282 CB PHE A 22 -3.045 -1.642 5.422 1.00 0.00 C ATOM 283 CG PHE A 22 -1.583 -1.336 5.580 1.00 0.00 C ATOM 284 CD1 PHE A 22 -0.635 -2.007 4.824 1.00 0.00 C ATOM 285 CD2 PHE A 22 -1.156 -0.379 6.486 1.00 0.00 C ATOM 286 CE1 PHE A 22 0.711 -1.729 4.967 1.00 0.00 C ATOM 287 CE2 PHE A 22 0.189 -0.096 6.633 1.00 0.00 C ATOM 288 CZ PHE A 22 1.124 -0.772 5.873 1.00 0.00 C ATOM 0 H PHE A 22 -3.012 -4.333 4.534 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.242 -2.937 7.127 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.290 -1.665 4.360 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.627 -0.834 5.866 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.952 -2.757 4.114 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.882 0.152 7.084 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.439 -2.259 4.371 1.00 0.00 H new ATOM 0 HE2 PHE A 22 0.509 0.653 7.342 1.00 0.00 H new ATOM 0 HZ PHE A 22 2.175 -0.553 5.987 1.00 0.00 H new ATOM 298 N SER A 23 -5.751 -2.537 6.744 1.00 0.00 N ATOM 299 CA SER A 23 -7.203 -2.656 6.687 1.00 0.00 C ATOM 300 C SER A 23 -7.780 -1.760 5.595 1.00 0.00 C ATOM 301 O SER A 23 -8.625 -2.186 4.808 1.00 0.00 O ATOM 302 CB SER A 23 -7.819 -2.292 8.040 1.00 0.00 C ATOM 303 OG SER A 23 -7.926 -3.431 8.875 1.00 0.00 O ATOM 0 H SER A 23 -5.406 -1.931 7.488 1.00 0.00 H new ATOM 0 HA SER A 23 -7.449 -3.691 6.450 1.00 0.00 H new ATOM 0 HB2 SER A 23 -7.207 -1.535 8.530 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.806 -1.855 7.888 1.00 0.00 H new ATOM 0 HG SER A 23 -8.321 -3.171 9.734 1.00 0.00 H new ATOM 309 N HIS A 24 -7.315 -0.515 5.554 1.00 0.00 N ATOM 310 CA HIS A 24 -7.783 0.443 4.558 1.00 0.00 C ATOM 311 C HIS A 24 -6.688 0.749 3.541 1.00 0.00 C ATOM 312 O HIS A 24 -5.514 0.869 3.895 1.00 0.00 O ATOM 313 CB HIS A 24 -8.240 1.734 5.237 1.00 0.00 C ATOM 314 CG HIS A 24 -7.503 2.037 6.505 1.00 0.00 C ATOM 315 ND1 HIS A 24 -7.380 1.325 7.650 1.00 0.00 N flip ATOM 316 CD2 HIS A 24 -6.782 3.196 6.698 1.00 0.00 C flip ATOM 317 CE1 HIS A 24 -6.594 2.058 8.503 1.00 0.00 C flip ATOM 318 NE2 HIS A 24 -6.245 3.183 7.905 1.00 0.00 N flip ATOM 0 H HIS A 24 -6.615 -0.146 6.198 1.00 0.00 H new ATOM 0 HA HIS A 24 -8.628 -0.001 4.032 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -8.110 2.565 4.544 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -9.306 1.663 5.454 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -6.673 3.991 5.975 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -6.307 1.763 9.502 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -5.661 3.916 8.307 1.00 0.00 H new ATOM 326 N HIS A 25 -7.078 0.872 2.277 1.00 0.00 N ATOM 327 CA HIS A 25 -6.129 1.164 1.209 1.00 0.00 C ATOM 328 C HIS A 25 -5.229 2.337 1.587 1.00 0.00 C ATOM 329 O HIS A 25 -4.005 2.245 1.503 1.00 0.00 O ATOM 330 CB HIS A 25 -6.871 1.474 -0.092 1.00 0.00 C ATOM 331 CG HIS A 25 -5.963 1.815 -1.233 1.00 0.00 C ATOM 332 ND1 HIS A 25 -5.369 3.051 -1.378 1.00 0.00 N ATOM 333 CD2 HIS A 25 -5.548 1.074 -2.286 1.00 0.00 C ATOM 334 CE1 HIS A 25 -4.628 3.056 -2.472 1.00 0.00 C ATOM 335 NE2 HIS A 25 -4.719 1.867 -3.041 1.00 0.00 N ATOM 0 H HIS A 25 -8.045 0.774 1.967 1.00 0.00 H new ATOM 0 HA HIS A 25 -5.505 0.283 1.061 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -7.479 0.613 -0.368 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -7.555 2.306 0.079 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -5.818 0.049 -2.494 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -4.047 3.890 -2.838 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -4.250 1.584 -3.901 1.00 0.00 H new ATOM 343 N ALA A 26 -5.845 3.439 2.001 1.00 0.00 N ATOM 344 CA ALA A 26 -5.100 4.629 2.393 1.00 0.00 C ATOM 345 C ALA A 26 -3.913 4.267 3.279 1.00 0.00 C ATOM 346 O ALA A 26 -2.766 4.567 2.949 1.00 0.00 O ATOM 347 CB ALA A 26 -6.015 5.612 3.109 1.00 0.00 C ATOM 0 H ALA A 26 -6.858 3.533 2.074 1.00 0.00 H new ATOM 0 HA ALA A 26 -4.714 5.100 1.489 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -5.446 6.496 3.396 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -6.827 5.904 2.443 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -6.428 5.141 4.001 1.00 0.00 H new ATOM 353 N SER A 27 -4.196 3.620 4.405 1.00 0.00 N ATOM 354 CA SER A 27 -3.151 3.221 5.341 1.00 0.00 C ATOM 355 C SER A 27 -1.905 2.754 4.596 1.00 0.00 C ATOM 356 O SER A 27 -0.789 2.842 5.111 1.00 0.00 O ATOM 357 CB SER A 27 -3.658 2.108 6.259 1.00 0.00 C ATOM 358 OG SER A 27 -3.019 2.159 7.523 1.00 0.00 O ATOM 0 H SER A 27 -5.140 3.361 4.691 1.00 0.00 H new ATOM 0 HA SER A 27 -2.887 4.089 5.946 1.00 0.00 H new ATOM 0 HB2 SER A 27 -4.736 2.202 6.389 1.00 0.00 H new ATOM 0 HB3 SER A 27 -3.476 1.139 5.795 1.00 0.00 H new ATOM 0 HG SER A 27 -3.361 1.438 8.092 1.00 0.00 H new ATOM 364 N LEU A 28 -2.102 2.256 3.380 1.00 0.00 N ATOM 365 CA LEU A 28 -0.994 1.773 2.562 1.00 0.00 C ATOM 366 C LEU A 28 -0.304 2.929 1.845 1.00 0.00 C ATOM 367 O LEU A 28 0.895 3.154 2.017 1.00 0.00 O ATOM 368 CB LEU A 28 -1.497 0.751 1.541 1.00 0.00 C ATOM 369 CG LEU A 28 -0.420 0.009 0.749 1.00 0.00 C ATOM 370 CD1 LEU A 28 0.373 -0.914 1.661 1.00 0.00 C ATOM 371 CD2 LEU A 28 -1.045 -0.776 -0.395 1.00 0.00 C ATOM 0 H LEU A 28 -3.018 2.176 2.939 1.00 0.00 H new ATOM 0 HA LEU A 28 -0.269 1.293 3.220 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.107 0.015 2.064 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.151 1.264 0.835 1.00 0.00 H new ATOM 0 HG LEU A 28 0.265 0.744 0.327 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.135 -1.433 1.080 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.852 -0.327 2.445 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.299 -1.644 2.113 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.264 -1.298 -0.948 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.753 -1.502 0.006 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -1.567 -0.091 -1.064 1.00 0.00 H new ATOM 383 N THR A 29 -1.068 3.661 1.040 1.00 0.00 N ATOM 384 CA THR A 29 -0.531 4.794 0.297 1.00 0.00 C ATOM 385 C THR A 29 0.201 5.760 1.222 1.00 0.00 C ATOM 386 O THR A 29 1.136 6.443 0.805 1.00 0.00 O ATOM 387 CB THR A 29 -1.643 5.556 -0.447 1.00 0.00 C ATOM 388 OG1 THR A 29 -1.083 6.302 -1.533 1.00 0.00 O ATOM 389 CG2 THR A 29 -2.378 6.497 0.496 1.00 0.00 C ATOM 0 H THR A 29 -2.062 3.489 0.886 1.00 0.00 H new ATOM 0 HA THR A 29 0.172 4.390 -0.432 1.00 0.00 H new ATOM 0 HB THR A 29 -2.355 4.828 -0.836 1.00 0.00 H new ATOM 0 HG1 THR A 29 -1.797 6.783 -2.002 1.00 0.00 H new ATOM 0 HG21 THR A 29 -3.159 7.024 -0.052 1.00 0.00 H new ATOM 0 HG22 THR A 29 -2.828 5.923 1.306 1.00 0.00 H new ATOM 0 HG23 THR A 29 -1.675 7.219 0.911 1.00 0.00 H new ATOM 397 N GLN A 30 -0.231 5.812 2.478 1.00 0.00 N ATOM 398 CA GLN A 30 0.384 6.696 3.461 1.00 0.00 C ATOM 399 C GLN A 30 1.682 6.097 3.994 1.00 0.00 C ATOM 400 O GLN A 30 2.752 6.694 3.865 1.00 0.00 O ATOM 401 CB GLN A 30 -0.582 6.959 4.617 1.00 0.00 C ATOM 402 CG GLN A 30 -1.475 8.170 4.400 1.00 0.00 C ATOM 403 CD GLN A 30 -2.571 8.281 5.440 1.00 0.00 C ATOM 404 OE1 GLN A 30 -2.947 7.292 6.071 1.00 0.00 O ATOM 405 NE2 GLN A 30 -3.092 9.488 5.625 1.00 0.00 N ATOM 0 H GLN A 30 -1.004 5.253 2.839 1.00 0.00 H new ATOM 0 HA GLN A 30 0.616 7.640 2.969 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.207 6.079 4.764 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.009 7.100 5.533 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.866 9.074 4.422 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -1.925 8.112 3.409 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.750 10.280 5.080 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.834 9.623 6.312 1.00 0.00 H new ATOM 414 N HIS A 31 1.581 4.915 4.593 1.00 0.00 N ATOM 415 CA HIS A 31 2.747 4.236 5.146 1.00 0.00 C ATOM 416 C HIS A 31 3.846 4.102 4.096 1.00 0.00 C ATOM 417 O HIS A 31 5.007 4.416 4.357 1.00 0.00 O ATOM 418 CB HIS A 31 2.357 2.854 5.672 1.00 0.00 C ATOM 419 CG HIS A 31 3.483 1.866 5.654 1.00 0.00 C ATOM 420 ND1 HIS A 31 4.457 1.818 6.628 1.00 0.00 N ATOM 421 CD2 HIS A 31 3.785 0.885 4.772 1.00 0.00 C ATOM 422 CE1 HIS A 31 5.311 0.850 6.346 1.00 0.00 C ATOM 423 NE2 HIS A 31 4.926 0.268 5.225 1.00 0.00 N ATOM 0 H HIS A 31 0.704 4.408 4.708 1.00 0.00 H new ATOM 0 HA HIS A 31 3.129 4.836 5.972 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.988 2.954 6.693 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.534 2.465 5.072 1.00 0.00 H new ATOM 0 HD1 HIS A 31 4.510 2.434 7.440 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.232 0.634 3.879 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.177 0.581 6.933 1.00 0.00 H new ATOM 431 N GLN A 32 3.471 3.633 2.910 1.00 0.00 N ATOM 432 CA GLN A 32 4.426 3.457 1.822 1.00 0.00 C ATOM 433 C GLN A 32 5.499 4.540 1.859 1.00 0.00 C ATOM 434 O GLN A 32 6.656 4.293 1.518 1.00 0.00 O ATOM 435 CB GLN A 32 3.704 3.482 0.473 1.00 0.00 C ATOM 436 CG GLN A 32 3.091 2.146 0.087 1.00 0.00 C ATOM 437 CD GLN A 32 2.567 2.134 -1.336 1.00 0.00 C ATOM 438 OE1 GLN A 32 2.403 3.183 -1.958 1.00 0.00 O ATOM 439 NE2 GLN A 32 2.302 0.942 -1.859 1.00 0.00 N ATOM 0 H GLN A 32 2.514 3.368 2.678 1.00 0.00 H new ATOM 0 HA GLN A 32 4.910 2.488 1.949 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.919 4.237 0.504 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.408 3.787 -0.301 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.838 1.361 0.202 1.00 0.00 H new ATOM 0 HG3 GLN A 32 2.276 1.913 0.772 1.00 0.00 H new ATOM 0 HE21 GLN A 32 2.453 0.098 -1.307 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.948 0.871 -2.813 1.00 0.00 H new ATOM 448 N ARG A 33 5.107 5.740 2.273 1.00 0.00 N ATOM 449 CA ARG A 33 6.035 6.862 2.352 1.00 0.00 C ATOM 450 C ARG A 33 7.380 6.416 2.918 1.00 0.00 C ATOM 451 O ARG A 33 8.432 6.712 2.353 1.00 0.00 O ATOM 452 CB ARG A 33 5.448 7.977 3.220 1.00 0.00 C ATOM 453 CG ARG A 33 4.529 8.920 2.461 1.00 0.00 C ATOM 454 CD ARG A 33 4.368 10.246 3.188 1.00 0.00 C ATOM 455 NE ARG A 33 5.375 11.220 2.777 1.00 0.00 N ATOM 456 CZ ARG A 33 5.251 12.000 1.709 1.00 0.00 C ATOM 457 NH1 ARG A 33 4.169 11.919 0.948 1.00 0.00 N ATOM 458 NH2 ARG A 33 6.211 12.862 1.400 1.00 0.00 N ATOM 0 H ARG A 33 4.153 5.961 2.559 1.00 0.00 H new ATOM 0 HA ARG A 33 6.193 7.242 1.343 1.00 0.00 H new ATOM 0 HB2 ARG A 33 4.894 7.530 4.045 1.00 0.00 H new ATOM 0 HB3 ARG A 33 6.264 8.552 3.658 1.00 0.00 H new ATOM 0 HG2 ARG A 33 4.931 9.097 1.464 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.552 8.453 2.333 1.00 0.00 H new ATOM 0 HD2 ARG A 33 3.374 10.648 2.993 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.440 10.081 4.263 1.00 0.00 H new ATOM 0 HE ARG A 33 6.220 11.306 3.341 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.429 11.257 1.182 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.076 12.519 0.128 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.046 12.926 1.983 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.114 13.460 0.580 1.00 0.00 H new ATOM 472 N VAL A 34 7.337 5.702 4.039 1.00 0.00 N ATOM 473 CA VAL A 34 8.551 5.215 4.682 1.00 0.00 C ATOM 474 C VAL A 34 9.548 4.695 3.652 1.00 0.00 C ATOM 475 O VAL A 34 10.751 4.929 3.763 1.00 0.00 O ATOM 476 CB VAL A 34 8.240 4.093 5.691 1.00 0.00 C ATOM 477 CG1 VAL A 34 7.257 4.580 6.745 1.00 0.00 C ATOM 478 CG2 VAL A 34 7.701 2.866 4.973 1.00 0.00 C ATOM 0 H VAL A 34 6.474 5.448 4.520 1.00 0.00 H new ATOM 0 HA VAL A 34 8.989 6.060 5.213 1.00 0.00 H new ATOM 0 HB VAL A 34 9.166 3.813 6.194 1.00 0.00 H new ATOM 0 HG11 VAL A 34 7.049 3.774 7.449 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.687 5.427 7.280 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.329 4.888 6.263 1.00 0.00 H new ATOM 0 HG21 VAL A 34 7.487 2.083 5.701 1.00 0.00 H new ATOM 0 HG22 VAL A 34 6.786 3.128 4.442 1.00 0.00 H new ATOM 0 HG23 VAL A 34 8.443 2.506 4.261 1.00 0.00 H new ATOM 488 N HIS A 35 9.038 3.988 2.648 1.00 0.00 N ATOM 489 CA HIS A 35 9.884 3.436 1.596 1.00 0.00 C ATOM 490 C HIS A 35 10.069 4.441 0.463 1.00 0.00 C ATOM 491 O HIS A 35 10.019 4.082 -0.713 1.00 0.00 O ATOM 492 CB HIS A 35 9.276 2.142 1.051 1.00 0.00 C ATOM 493 CG HIS A 35 8.796 1.210 2.120 1.00 0.00 C ATOM 494 ND1 HIS A 35 9.634 0.642 3.056 1.00 0.00 N ATOM 495 CD2 HIS A 35 7.555 0.747 2.399 1.00 0.00 C ATOM 496 CE1 HIS A 35 8.930 -0.131 3.863 1.00 0.00 C ATOM 497 NE2 HIS A 35 7.665 -0.084 3.486 1.00 0.00 N ATOM 0 H HIS A 35 8.044 3.784 2.541 1.00 0.00 H new ATOM 0 HA HIS A 35 10.861 3.217 2.027 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.442 2.390 0.395 1.00 0.00 H new ATOM 0 HB3 HIS A 35 10.020 1.630 0.441 1.00 0.00 H new ATOM 0 HD1 HIS A 35 10.641 0.795 3.116 1.00 0.00 H new ATOM 0 HD2 HIS A 35 6.647 0.987 1.866 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.322 -0.704 4.690 1.00 0.00 H new ATOM 505 N SER A 36 10.282 5.702 0.827 1.00 0.00 N ATOM 506 CA SER A 36 10.471 6.760 -0.159 1.00 0.00 C ATOM 507 C SER A 36 11.791 7.489 0.073 1.00 0.00 C ATOM 508 O SER A 36 12.037 8.023 1.153 1.00 0.00 O ATOM 509 CB SER A 36 9.309 7.754 -0.099 1.00 0.00 C ATOM 510 OG SER A 36 8.072 7.108 -0.348 1.00 0.00 O ATOM 0 H SER A 36 10.328 6.016 1.797 1.00 0.00 H new ATOM 0 HA SER A 36 10.498 6.302 -1.148 1.00 0.00 H new ATOM 0 HB2 SER A 36 9.284 8.230 0.881 1.00 0.00 H new ATOM 0 HB3 SER A 36 9.464 8.545 -0.833 1.00 0.00 H new ATOM 0 HG SER A 36 7.368 7.781 -0.461 1.00 0.00 H new ATOM 516 N GLY A 37 12.637 7.507 -0.952 1.00 0.00 N ATOM 517 CA GLY A 37 13.922 8.173 -0.842 1.00 0.00 C ATOM 518 C GLY A 37 14.903 7.401 0.019 1.00 0.00 C ATOM 519 O GLY A 37 15.010 6.180 -0.095 1.00 0.00 O ATOM 0 H GLY A 37 12.456 7.072 -1.857 1.00 0.00 H new ATOM 0 HA2 GLY A 37 14.345 8.307 -1.838 1.00 0.00 H new ATOM 0 HA3 GLY A 37 13.777 9.168 -0.420 1.00 0.00 H new ATOM 523 N GLU A 38 15.621 8.115 0.880 1.00 0.00 N ATOM 524 CA GLU A 38 16.600 7.488 1.761 1.00 0.00 C ATOM 525 C GLU A 38 15.909 6.757 2.908 1.00 0.00 C ATOM 526 O GLU A 38 14.808 7.123 3.321 1.00 0.00 O ATOM 527 CB GLU A 38 17.563 8.538 2.318 1.00 0.00 C ATOM 528 CG GLU A 38 16.873 9.648 3.092 1.00 0.00 C ATOM 529 CD GLU A 38 16.466 9.220 4.488 1.00 0.00 C ATOM 530 OE1 GLU A 38 17.188 8.396 5.090 1.00 0.00 O ATOM 531 OE2 GLU A 38 15.426 9.706 4.979 1.00 0.00 O ATOM 0 H GLU A 38 15.544 9.126 0.986 1.00 0.00 H new ATOM 0 HA GLU A 38 17.164 6.761 1.177 1.00 0.00 H new ATOM 0 HB2 GLU A 38 18.285 8.047 2.970 1.00 0.00 H new ATOM 0 HB3 GLU A 38 18.125 8.977 1.494 1.00 0.00 H new ATOM 0 HG2 GLU A 38 17.540 10.507 3.160 1.00 0.00 H new ATOM 0 HG3 GLU A 38 15.989 9.973 2.543 1.00 0.00 H new ATOM 538 N LYS A 39 16.563 5.719 3.420 1.00 0.00 N ATOM 539 CA LYS A 39 16.015 4.935 4.520 1.00 0.00 C ATOM 540 C LYS A 39 16.986 4.892 5.695 1.00 0.00 C ATOM 541 O LYS A 39 18.204 4.845 5.523 1.00 0.00 O ATOM 542 CB LYS A 39 15.700 3.512 4.052 1.00 0.00 C ATOM 543 CG LYS A 39 16.904 2.777 3.488 1.00 0.00 C ATOM 544 CD LYS A 39 17.045 3.002 1.992 1.00 0.00 C ATOM 545 CE LYS A 39 18.103 2.092 1.389 1.00 0.00 C ATOM 546 NZ LYS A 39 19.461 2.387 1.926 1.00 0.00 N ATOM 0 H LYS A 39 17.474 5.401 3.090 1.00 0.00 H new ATOM 0 HA LYS A 39 15.094 5.415 4.851 1.00 0.00 H new ATOM 0 HB2 LYS A 39 15.298 2.943 4.890 1.00 0.00 H new ATOM 0 HB3 LYS A 39 14.921 3.553 3.291 1.00 0.00 H new ATOM 0 HG2 LYS A 39 17.808 3.116 3.994 1.00 0.00 H new ATOM 0 HG3 LYS A 39 16.807 1.710 3.689 1.00 0.00 H new ATOM 0 HD2 LYS A 39 16.087 2.821 1.504 1.00 0.00 H new ATOM 0 HD3 LYS A 39 17.308 4.043 1.803 1.00 0.00 H new ATOM 0 HE2 LYS A 39 17.849 1.053 1.596 1.00 0.00 H new ATOM 0 HE3 LYS A 39 18.108 2.209 0.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 20.163 1.792 1.441 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 19.687 3.389 1.766 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 19.482 2.185 2.946 1.00 0.00 H new ATOM 560 N PRO A 40 16.437 4.907 6.918 1.00 0.00 N ATOM 561 CA PRO A 40 17.238 4.869 8.146 1.00 0.00 C ATOM 562 C PRO A 40 17.911 3.516 8.357 1.00 0.00 C ATOM 563 O PRO A 40 18.581 3.297 9.366 1.00 0.00 O ATOM 564 CB PRO A 40 16.210 5.133 9.249 1.00 0.00 C ATOM 565 CG PRO A 40 14.913 4.680 8.673 1.00 0.00 C ATOM 566 CD PRO A 40 14.993 4.963 7.198 1.00 0.00 C ATOM 0 HA PRO A 40 18.054 5.592 8.123 1.00 0.00 H new ATOM 0 HB2 PRO A 40 16.454 4.582 10.158 1.00 0.00 H new ATOM 0 HB3 PRO A 40 16.178 6.189 9.516 1.00 0.00 H new ATOM 0 HG2 PRO A 40 14.754 3.618 8.858 1.00 0.00 H new ATOM 0 HG3 PRO A 40 14.077 5.212 9.128 1.00 0.00 H new ATOM 0 HD2 PRO A 40 14.442 4.224 6.617 1.00 0.00 H new ATOM 0 HD3 PRO A 40 14.574 5.939 6.953 1.00 0.00 H new ATOM 574 N SER A 41 17.727 2.614 7.399 1.00 0.00 N ATOM 575 CA SER A 41 18.314 1.281 7.482 1.00 0.00 C ATOM 576 C SER A 41 19.816 1.332 7.222 1.00 0.00 C ATOM 577 O SER A 41 20.300 2.177 6.470 1.00 0.00 O ATOM 578 CB SER A 41 17.643 0.342 6.478 1.00 0.00 C ATOM 579 OG SER A 41 18.142 -0.979 6.603 1.00 0.00 O ATOM 0 H SER A 41 17.177 2.781 6.557 1.00 0.00 H new ATOM 0 HA SER A 41 18.150 0.901 8.490 1.00 0.00 H new ATOM 0 HB2 SER A 41 16.565 0.344 6.638 1.00 0.00 H new ATOM 0 HB3 SER A 41 17.815 0.705 5.465 1.00 0.00 H new ATOM 0 HG SER A 41 17.696 -1.560 5.952 1.00 0.00 H new ATOM 585 N GLY A 42 20.551 0.419 7.851 1.00 0.00 N ATOM 586 CA GLY A 42 21.991 0.376 7.676 1.00 0.00 C ATOM 587 C GLY A 42 22.392 0.092 6.243 1.00 0.00 C ATOM 588 O GLY A 42 21.624 0.310 5.306 1.00 0.00 O ATOM 0 H GLY A 42 20.174 -0.291 8.479 1.00 0.00 H new ATOM 0 HA2 GLY A 42 22.420 1.328 7.988 1.00 0.00 H new ATOM 0 HA3 GLY A 42 22.410 -0.392 8.326 1.00 0.00 H new ATOM 592 N PRO A 43 23.624 -0.405 6.057 1.00 0.00 N ATOM 593 CA PRO A 43 24.155 -0.729 4.729 1.00 0.00 C ATOM 594 C PRO A 43 23.467 -1.940 4.109 1.00 0.00 C ATOM 595 O PRO A 43 23.362 -2.994 4.735 1.00 0.00 O ATOM 596 CB PRO A 43 25.630 -1.033 5.001 1.00 0.00 C ATOM 597 CG PRO A 43 25.670 -1.469 6.425 1.00 0.00 C ATOM 598 CD PRO A 43 24.594 -0.689 7.128 1.00 0.00 C ATOM 0 HA PRO A 43 23.997 0.082 4.018 1.00 0.00 H new ATOM 0 HB2 PRO A 43 26.002 -1.813 4.337 1.00 0.00 H new ATOM 0 HB3 PRO A 43 26.252 -0.153 4.839 1.00 0.00 H new ATOM 0 HG2 PRO A 43 25.493 -2.541 6.510 1.00 0.00 H new ATOM 0 HG3 PRO A 43 26.647 -1.271 6.866 1.00 0.00 H new ATOM 0 HD2 PRO A 43 24.143 -1.265 7.936 1.00 0.00 H new ATOM 0 HD3 PRO A 43 24.985 0.228 7.569 1.00 0.00 H new ATOM 606 N SER A 44 22.999 -1.782 2.875 1.00 0.00 N ATOM 607 CA SER A 44 22.317 -2.862 2.172 1.00 0.00 C ATOM 608 C SER A 44 23.115 -4.159 2.264 1.00 0.00 C ATOM 609 O SER A 44 24.312 -4.145 2.552 1.00 0.00 O ATOM 610 CB SER A 44 22.100 -2.487 0.704 1.00 0.00 C ATOM 611 OG SER A 44 21.106 -1.485 0.576 1.00 0.00 O ATOM 0 H SER A 44 23.080 -0.916 2.341 1.00 0.00 H new ATOM 0 HA SER A 44 21.348 -3.017 2.647 1.00 0.00 H new ATOM 0 HB2 SER A 44 23.036 -2.132 0.274 1.00 0.00 H new ATOM 0 HB3 SER A 44 21.805 -3.371 0.139 1.00 0.00 H new ATOM 0 HG SER A 44 20.987 -1.261 -0.371 1.00 0.00 H new ATOM 617 N SER A 45 22.444 -5.279 2.016 1.00 0.00 N ATOM 618 CA SER A 45 23.088 -6.586 2.074 1.00 0.00 C ATOM 619 C SER A 45 22.464 -7.544 1.065 1.00 0.00 C ATOM 620 O SER A 45 21.425 -7.252 0.474 1.00 0.00 O ATOM 621 CB SER A 45 22.978 -7.169 3.484 1.00 0.00 C ATOM 622 OG SER A 45 23.826 -8.295 3.638 1.00 0.00 O ATOM 0 H SER A 45 21.454 -5.308 1.773 1.00 0.00 H new ATOM 0 HA SER A 45 24.141 -6.457 1.823 1.00 0.00 H new ATOM 0 HB2 SER A 45 23.243 -6.407 4.218 1.00 0.00 H new ATOM 0 HB3 SER A 45 21.946 -7.457 3.682 1.00 0.00 H new ATOM 0 HG SER A 45 23.739 -8.648 4.548 1.00 0.00 H new ATOM 628 N GLY A 46 23.108 -8.692 0.872 1.00 0.00 N ATOM 629 CA GLY A 46 22.603 -9.677 -0.066 1.00 0.00 C ATOM 630 C GLY A 46 23.697 -10.262 -0.938 1.00 0.00 C ATOM 631 O GLY A 46 24.502 -9.504 -1.476 1.00 0.00 O ATOM 0 H GLY A 46 23.970 -8.957 1.349 1.00 0.00 H new ATOM 0 HA2 GLY A 46 22.113 -10.480 0.484 1.00 0.00 H new ATOM 0 HA3 GLY A 46 21.845 -9.216 -0.700 1.00 0.00 H new TER 635 GLY A 46 HETATM 636 ZN ZN A 181 5.844 -0.785 3.924 1.00 0.00 ZN