USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 313 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Set 1.1: A 13 TYR OH : rot 150:sc= 0.0716 USER MOD Set 1.2: A 25 LYS NZ :NH3+ -127:sc=-0.00135 (180deg=-0.377) USER MOD Set 2.1: A 23 ASN : amide:sc= -0.958 X(o=-0.96,f=-1.2) USER MOD Set 2.2: A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.0499 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -109:sc= -1.72 (180deg=-3.87!) USER MOD Single : A 14 LYS NZ :NH3+ -124:sc= 0 (180deg=-0.594) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= -0.551 USER MOD Single : A 27 ASN : amide:sc= -0.705 K(o=-0.7,f=0) USER MOD Single : A 30 MET CE :methyl -117:sc= -0.0449 (180deg=-0.181) USER MOD Single : A 32 GLN : amide:sc= -1.16 K(o=-1.2,f=-2.3) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -51:sc= 1.22 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 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.415 -27.827 4.074 1.00 0.00 N ATOM 2 CA GLY A 1 3.236 -28.624 4.355 1.00 0.00 C ATOM 3 C GLY A 1 1.956 -27.817 4.269 1.00 0.00 C ATOM 4 O GLY A 1 1.745 -27.076 3.309 1.00 0.00 O ATOM 0 H1 GLY A 1 5.263 -28.425 4.146 1.00 0.00 H new ATOM 0 H2 GLY A 1 4.348 -27.435 3.113 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.480 -27.049 4.761 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.186 -29.454 3.651 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.323 -29.056 5.352 1.00 0.00 H new ATOM 8 N SER A 2 1.099 -27.961 5.275 1.00 0.00 N ATOM 9 CA SER A 2 -0.170 -27.242 5.306 1.00 0.00 C ATOM 10 C SER A 2 -0.085 -26.030 6.229 1.00 0.00 C ATOM 11 O SER A 2 -0.356 -24.902 5.816 1.00 0.00 O ATOM 12 CB SER A 2 -1.295 -28.171 5.768 1.00 0.00 C ATOM 13 OG SER A 2 -2.566 -27.622 5.466 1.00 0.00 O ATOM 0 H SER A 2 1.260 -28.568 6.079 1.00 0.00 H new ATOM 0 HA SER A 2 -0.387 -26.894 4.296 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.191 -29.142 5.284 1.00 0.00 H new ATOM 0 HB3 SER A 2 -1.214 -28.339 6.842 1.00 0.00 H new ATOM 0 HG SER A 2 -3.268 -28.235 5.770 1.00 0.00 H new ATOM 19 N SER A 3 0.292 -26.272 7.480 1.00 0.00 N ATOM 20 CA SER A 3 0.409 -25.202 8.464 1.00 0.00 C ATOM 21 C SER A 3 1.551 -24.257 8.105 1.00 0.00 C ATOM 22 O SER A 3 2.722 -24.631 8.158 1.00 0.00 O ATOM 23 CB SER A 3 0.635 -25.786 9.860 1.00 0.00 C ATOM 24 OG SER A 3 -0.572 -26.291 10.403 1.00 0.00 O ATOM 0 H SER A 3 0.522 -27.200 7.836 1.00 0.00 H new ATOM 0 HA SER A 3 -0.523 -24.636 8.461 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.376 -26.584 9.808 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.040 -25.017 10.518 1.00 0.00 H new ATOM 0 HG SER A 3 -0.400 -26.660 11.294 1.00 0.00 H new ATOM 30 N GLY A 4 1.201 -23.028 7.738 1.00 0.00 N ATOM 31 CA GLY A 4 2.207 -22.047 7.374 1.00 0.00 C ATOM 32 C GLY A 4 1.781 -21.186 6.202 1.00 0.00 C ATOM 33 O GLY A 4 2.405 -21.216 5.142 1.00 0.00 O ATOM 0 H GLY A 4 0.239 -22.694 7.686 1.00 0.00 H new ATOM 0 HA2 GLY A 4 2.415 -21.409 8.233 1.00 0.00 H new ATOM 0 HA3 GLY A 4 3.136 -22.559 7.125 1.00 0.00 H new ATOM 37 N SER A 5 0.713 -20.417 6.392 1.00 0.00 N ATOM 38 CA SER A 5 0.200 -19.548 5.339 1.00 0.00 C ATOM 39 C SER A 5 -0.932 -18.670 5.863 1.00 0.00 C ATOM 40 O SER A 5 -1.732 -19.099 6.694 1.00 0.00 O ATOM 41 CB SER A 5 -0.292 -20.382 4.155 1.00 0.00 C ATOM 42 OG SER A 5 -1.504 -21.046 4.468 1.00 0.00 O ATOM 0 H SER A 5 0.187 -20.378 7.265 1.00 0.00 H new ATOM 0 HA SER A 5 1.013 -18.902 5.006 1.00 0.00 H new ATOM 0 HB2 SER A 5 -0.440 -19.737 3.289 1.00 0.00 H new ATOM 0 HB3 SER A 5 0.467 -21.114 3.881 1.00 0.00 H new ATOM 0 HG SER A 5 -1.799 -21.571 3.695 1.00 0.00 H new ATOM 48 N SER A 6 -0.993 -17.437 5.370 1.00 0.00 N ATOM 49 CA SER A 6 -2.024 -16.495 5.791 1.00 0.00 C ATOM 50 C SER A 6 -2.286 -15.456 4.706 1.00 0.00 C ATOM 51 O SER A 6 -1.530 -15.344 3.741 1.00 0.00 O ATOM 52 CB SER A 6 -1.610 -15.800 7.090 1.00 0.00 C ATOM 53 OG SER A 6 -1.452 -16.736 8.141 1.00 0.00 O ATOM 0 H SER A 6 -0.341 -17.067 4.679 1.00 0.00 H new ATOM 0 HA SER A 6 -2.944 -17.054 5.964 1.00 0.00 H new ATOM 0 HB2 SER A 6 -0.675 -15.261 6.936 1.00 0.00 H new ATOM 0 HB3 SER A 6 -2.362 -15.061 7.367 1.00 0.00 H new ATOM 0 HG SER A 6 -1.186 -16.267 8.959 1.00 0.00 H new ATOM 59 N GLY A 7 -3.364 -14.696 4.871 1.00 0.00 N ATOM 60 CA GLY A 7 -3.708 -13.675 3.898 1.00 0.00 C ATOM 61 C GLY A 7 -5.037 -13.944 3.220 1.00 0.00 C ATOM 62 O GLY A 7 -5.079 -14.380 2.069 1.00 0.00 O ATOM 0 H GLY A 7 -4.005 -14.769 5.661 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -3.746 -12.704 4.393 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.924 -13.618 3.143 1.00 0.00 H new ATOM 66 N THR A 8 -6.128 -13.687 3.935 1.00 0.00 N ATOM 67 CA THR A 8 -7.464 -13.907 3.398 1.00 0.00 C ATOM 68 C THR A 8 -8.290 -12.626 3.436 1.00 0.00 C ATOM 69 O THR A 8 -8.709 -12.178 4.502 1.00 0.00 O ATOM 70 CB THR A 8 -8.209 -15.008 4.176 1.00 0.00 C ATOM 71 OG1 THR A 8 -7.399 -16.186 4.255 1.00 0.00 O ATOM 72 CG2 THR A 8 -9.534 -15.341 3.507 1.00 0.00 C ATOM 0 H THR A 8 -6.112 -13.326 4.889 1.00 0.00 H new ATOM 0 HA THR A 8 -7.339 -14.225 2.363 1.00 0.00 H new ATOM 0 HB THR A 8 -8.411 -14.639 5.181 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.879 -16.880 4.753 1.00 0.00 H new ATOM 0 HG21 THR A 8 -10.042 -16.121 4.074 1.00 0.00 H new ATOM 0 HG22 THR A 8 -10.160 -14.449 3.475 1.00 0.00 H new ATOM 0 HG23 THR A 8 -9.351 -15.692 2.491 1.00 0.00 H new ATOM 80 N GLY A 9 -8.521 -12.041 2.264 1.00 0.00 N ATOM 81 CA GLY A 9 -9.297 -10.817 2.186 1.00 0.00 C ATOM 82 C GLY A 9 -9.019 -10.034 0.918 1.00 0.00 C ATOM 83 O GLY A 9 -7.965 -10.192 0.302 1.00 0.00 O ATOM 0 H GLY A 9 -8.185 -12.393 1.368 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -10.359 -11.060 2.234 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.073 -10.193 3.051 1.00 0.00 H new ATOM 87 N GLU A 10 -9.967 -9.189 0.527 1.00 0.00 N ATOM 88 CA GLU A 10 -9.819 -8.381 -0.678 1.00 0.00 C ATOM 89 C GLU A 10 -8.927 -7.171 -0.415 1.00 0.00 C ATOM 90 O GLU A 10 -9.264 -6.298 0.385 1.00 0.00 O ATOM 91 CB GLU A 10 -11.189 -7.919 -1.180 1.00 0.00 C ATOM 92 CG GLU A 10 -12.066 -7.319 -0.094 1.00 0.00 C ATOM 93 CD GLU A 10 -13.315 -6.664 -0.648 1.00 0.00 C ATOM 94 OE1 GLU A 10 -13.871 -7.185 -1.638 1.00 0.00 O ATOM 95 OE2 GLU A 10 -13.738 -5.629 -0.091 1.00 0.00 O ATOM 0 H GLU A 10 -10.845 -9.046 1.026 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.349 -8.998 -1.443 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.047 -7.181 -1.969 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.708 -8.767 -1.626 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -12.352 -8.101 0.610 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.491 -6.581 0.466 1.00 0.00 H new ATOM 102 N LYS A 11 -7.787 -7.125 -1.096 1.00 0.00 N ATOM 103 CA LYS A 11 -6.845 -6.023 -0.939 1.00 0.00 C ATOM 104 C LYS A 11 -6.851 -5.123 -2.170 1.00 0.00 C ATOM 105 O LYS A 11 -5.965 -5.190 -3.022 1.00 0.00 O ATOM 106 CB LYS A 11 -5.434 -6.562 -0.695 1.00 0.00 C ATOM 107 CG LYS A 11 -5.365 -7.614 0.399 1.00 0.00 C ATOM 108 CD LYS A 11 -5.168 -6.983 1.768 1.00 0.00 C ATOM 109 CE LYS A 11 -6.499 -6.669 2.433 1.00 0.00 C ATOM 110 NZ LYS A 11 -6.321 -6.207 3.838 1.00 0.00 N ATOM 0 H LYS A 11 -7.493 -7.839 -1.763 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.156 -5.432 -0.077 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.052 -6.989 -1.622 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.778 -5.732 -0.432 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.282 -8.203 0.397 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.545 -8.301 0.193 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.594 -7.658 2.402 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.585 -6.067 1.667 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.019 -5.900 1.861 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.130 -7.558 2.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.655 -6.945 4.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.314 -6.017 4.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.870 -5.337 3.989 1.00 0.00 H new ATOM 124 N PRO A 12 -7.872 -4.258 -2.267 1.00 0.00 N ATOM 125 CA PRO A 12 -8.016 -3.327 -3.389 1.00 0.00 C ATOM 126 C PRO A 12 -6.959 -2.227 -3.370 1.00 0.00 C ATOM 127 O PRO A 12 -6.732 -1.553 -4.374 1.00 0.00 O ATOM 128 CB PRO A 12 -9.411 -2.731 -3.180 1.00 0.00 C ATOM 129 CG PRO A 12 -9.663 -2.863 -1.717 1.00 0.00 C ATOM 130 CD PRO A 12 -8.964 -4.124 -1.289 1.00 0.00 C ATOM 0 HA PRO A 12 -7.890 -3.826 -4.350 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.448 -1.688 -3.496 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -10.162 -3.267 -3.761 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.277 -2.000 -1.175 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.731 -2.919 -1.508 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.584 -4.047 -0.270 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.634 -4.983 -1.315 1.00 0.00 H new ATOM 138 N TYR A 13 -6.316 -2.052 -2.221 1.00 0.00 N ATOM 139 CA TYR A 13 -5.284 -1.033 -2.070 1.00 0.00 C ATOM 140 C TYR A 13 -3.964 -1.656 -1.628 1.00 0.00 C ATOM 141 O TYR A 13 -3.864 -2.222 -0.539 1.00 0.00 O ATOM 142 CB TYR A 13 -5.727 0.024 -1.057 1.00 0.00 C ATOM 143 CG TYR A 13 -7.110 0.574 -1.321 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.433 1.136 -2.550 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.095 0.531 -0.341 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.695 1.641 -2.795 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.360 1.032 -0.578 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.655 1.586 -1.806 1.00 0.00 C ATOM 149 OH TYR A 13 -10.915 2.087 -2.046 1.00 0.00 O ATOM 0 H TYR A 13 -6.491 -2.603 -1.380 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.133 -0.558 -3.039 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.703 -0.410 -0.057 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.011 0.846 -1.065 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.684 1.179 -3.327 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.867 0.098 0.622 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.929 2.076 -3.755 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.114 0.990 0.194 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.572 1.588 -1.517 1.00 0.00 H new ATOM 159 N LYS A 14 -2.951 -1.548 -2.481 1.00 0.00 N ATOM 160 CA LYS A 14 -1.635 -2.098 -2.181 1.00 0.00 C ATOM 161 C LYS A 14 -0.625 -0.983 -1.924 1.00 0.00 C ATOM 162 O LYS A 14 -0.899 0.189 -2.184 1.00 0.00 O ATOM 163 CB LYS A 14 -1.153 -2.980 -3.334 1.00 0.00 C ATOM 164 CG LYS A 14 -2.052 -4.174 -3.603 1.00 0.00 C ATOM 165 CD LYS A 14 -1.508 -5.040 -4.727 1.00 0.00 C ATOM 166 CE LYS A 14 -2.038 -4.593 -6.081 1.00 0.00 C ATOM 167 NZ LYS A 14 -1.156 -3.572 -6.712 1.00 0.00 N ATOM 0 H LYS A 14 -3.017 -1.084 -3.387 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.719 -2.704 -1.279 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.085 -2.376 -4.239 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.147 -3.336 -3.112 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.147 -4.771 -2.696 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.052 -3.826 -3.862 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.419 -4.995 -4.728 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.784 -6.080 -4.552 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -2.124 -5.457 -6.741 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.041 -4.183 -5.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.712 -2.720 -6.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.387 -3.325 -6.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.753 -3.957 -7.590 1.00 0.00 H new ATOM 181 N CYS A 15 0.543 -1.356 -1.413 1.00 0.00 N ATOM 182 CA CYS A 15 1.594 -0.389 -1.121 1.00 0.00 C ATOM 183 C CYS A 15 2.791 -0.591 -2.046 1.00 0.00 C ATOM 184 O CYS A 15 3.479 -1.609 -1.974 1.00 0.00 O ATOM 185 CB CYS A 15 2.038 -0.510 0.338 1.00 0.00 C ATOM 186 SG CYS A 15 3.233 0.762 0.860 1.00 0.00 S ATOM 0 H CYS A 15 0.786 -2.322 -1.192 1.00 0.00 H new ATOM 0 HA CYS A 15 1.190 0.609 -1.289 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.159 -0.453 0.980 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.481 -1.494 0.491 1.00 0.00 H new ATOM 191 N GLU A 16 3.033 0.387 -2.914 1.00 0.00 N ATOM 192 CA GLU A 16 4.146 0.316 -3.853 1.00 0.00 C ATOM 193 C GLU A 16 5.418 0.889 -3.234 1.00 0.00 C ATOM 194 O GLU A 16 6.181 1.593 -3.895 1.00 0.00 O ATOM 195 CB GLU A 16 3.807 1.071 -5.140 1.00 0.00 C ATOM 196 CG GLU A 16 4.775 0.800 -6.279 1.00 0.00 C ATOM 197 CD GLU A 16 4.282 1.344 -7.606 1.00 0.00 C ATOM 198 OE1 GLU A 16 3.509 2.324 -7.595 1.00 0.00 O ATOM 199 OE2 GLU A 16 4.670 0.789 -8.655 1.00 0.00 O ATOM 0 H GLU A 16 2.474 1.237 -2.986 1.00 0.00 H new ATOM 0 HA GLU A 16 4.319 -0.733 -4.091 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.801 0.797 -5.457 1.00 0.00 H new ATOM 0 HB3 GLU A 16 3.796 2.141 -4.931 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.741 1.247 -6.044 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.934 -0.275 -6.368 1.00 0.00 H new ATOM 206 N LYS A 17 5.639 0.583 -1.960 1.00 0.00 N ATOM 207 CA LYS A 17 6.817 1.066 -1.250 1.00 0.00 C ATOM 208 C LYS A 17 7.540 -0.082 -0.552 1.00 0.00 C ATOM 209 O LYS A 17 8.766 -0.180 -0.605 1.00 0.00 O ATOM 210 CB LYS A 17 6.419 2.130 -0.225 1.00 0.00 C ATOM 211 CG LYS A 17 5.992 3.447 -0.850 1.00 0.00 C ATOM 212 CD LYS A 17 7.173 4.385 -1.034 1.00 0.00 C ATOM 213 CE LYS A 17 7.833 4.191 -2.391 1.00 0.00 C ATOM 214 NZ LYS A 17 8.785 5.292 -2.708 1.00 0.00 N ATOM 0 H LYS A 17 5.017 0.002 -1.398 1.00 0.00 H new ATOM 0 HA LYS A 17 7.495 1.509 -1.980 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.602 1.746 0.386 1.00 0.00 H new ATOM 0 HB3 LYS A 17 7.260 2.311 0.444 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.523 3.258 -1.815 1.00 0.00 H new ATOM 0 HG3 LYS A 17 5.242 3.924 -0.219 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.838 5.417 -0.936 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.904 4.211 -0.244 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.362 3.238 -2.404 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.066 4.140 -3.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.213 5.123 -3.640 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.276 6.199 -2.720 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.532 5.324 -1.985 1.00 0.00 H new ATOM 228 N CYS A 18 6.773 -0.949 0.100 1.00 0.00 N ATOM 229 CA CYS A 18 7.340 -2.091 0.807 1.00 0.00 C ATOM 230 C CYS A 18 6.787 -3.402 0.256 1.00 0.00 C ATOM 231 O CYS A 18 7.536 -4.339 -0.015 1.00 0.00 O ATOM 232 CB CYS A 18 7.043 -1.989 2.304 1.00 0.00 C ATOM 233 SG CYS A 18 5.267 -1.998 2.712 1.00 0.00 S ATOM 0 H CYS A 18 5.757 -0.882 0.153 1.00 0.00 H new ATOM 0 HA CYS A 18 8.419 -2.080 0.656 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.527 -2.820 2.817 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.489 -1.073 2.690 1.00 0.00 H new ATOM 238 N GLY A 19 5.468 -3.459 0.091 1.00 0.00 N ATOM 239 CA GLY A 19 4.837 -4.658 -0.427 1.00 0.00 C ATOM 240 C GLY A 19 3.792 -5.218 0.518 1.00 0.00 C ATOM 241 O GLY A 19 3.727 -6.428 0.738 1.00 0.00 O ATOM 0 H GLY A 19 4.826 -2.696 0.307 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.372 -4.434 -1.387 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.599 -5.415 -0.611 1.00 0.00 H new ATOM 245 N LYS A 20 2.974 -4.336 1.082 1.00 0.00 N ATOM 246 CA LYS A 20 1.927 -4.748 2.010 1.00 0.00 C ATOM 247 C LYS A 20 0.548 -4.602 1.375 1.00 0.00 C ATOM 248 O LYS A 20 0.381 -3.884 0.390 1.00 0.00 O ATOM 249 CB LYS A 20 2.000 -3.918 3.294 1.00 0.00 C ATOM 250 CG LYS A 20 1.511 -4.660 4.526 1.00 0.00 C ATOM 251 CD LYS A 20 2.508 -5.715 4.974 1.00 0.00 C ATOM 252 CE LYS A 20 1.908 -6.640 6.021 1.00 0.00 C ATOM 253 NZ LYS A 20 2.955 -7.420 6.738 1.00 0.00 N ATOM 0 H LYS A 20 3.016 -3.331 0.913 1.00 0.00 H new ATOM 0 HA LYS A 20 2.085 -5.799 2.254 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.031 -3.603 3.455 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.407 -3.013 3.166 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.342 -3.950 5.336 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.552 -5.132 4.311 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.832 -6.300 4.113 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.395 -5.229 5.381 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.337 -6.053 6.740 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.209 -7.325 5.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.505 -8.038 7.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.484 -8.000 6.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 3.608 -6.767 7.216 1.00 0.00 H new ATOM 267 N GLY A 21 -0.438 -5.287 1.947 1.00 0.00 N ATOM 268 CA GLY A 21 -1.790 -5.219 1.423 1.00 0.00 C ATOM 269 C GLY A 21 -2.794 -4.773 2.468 1.00 0.00 C ATOM 270 O GLY A 21 -2.750 -5.224 3.613 1.00 0.00 O ATOM 0 H GLY A 21 -0.325 -5.888 2.764 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.816 -4.528 0.580 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.078 -6.198 1.041 1.00 0.00 H new ATOM 274 N TYR A 22 -3.700 -3.885 2.074 1.00 0.00 N ATOM 275 CA TYR A 22 -4.717 -3.376 2.986 1.00 0.00 C ATOM 276 C TYR A 22 -6.111 -3.518 2.382 1.00 0.00 C ATOM 277 O TYR A 22 -6.261 -3.914 1.227 1.00 0.00 O ATOM 278 CB TYR A 22 -4.442 -1.909 3.322 1.00 0.00 C ATOM 279 CG TYR A 22 -3.183 -1.700 4.133 1.00 0.00 C ATOM 280 CD1 TYR A 22 -1.944 -1.592 3.514 1.00 0.00 C ATOM 281 CD2 TYR A 22 -3.233 -1.608 5.518 1.00 0.00 C ATOM 282 CE1 TYR A 22 -0.791 -1.401 4.251 1.00 0.00 C ATOM 283 CE2 TYR A 22 -2.085 -1.416 6.264 1.00 0.00 C ATOM 284 CZ TYR A 22 -0.867 -1.314 5.625 1.00 0.00 C ATOM 285 OH TYR A 22 0.279 -1.123 6.363 1.00 0.00 O ATOM 0 H TYR A 22 -3.751 -3.503 1.130 1.00 0.00 H new ATOM 0 HA TYR A 22 -4.676 -3.966 3.902 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.366 -1.341 2.395 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -5.291 -1.506 3.874 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -1.881 -1.658 2.438 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -4.185 -1.688 6.021 1.00 0.00 H new ATOM 0 HE1 TYR A 22 0.164 -1.320 3.754 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -2.142 -1.346 7.340 1.00 0.00 H new ATOM 0 HH TYR A 22 0.052 -1.083 7.315 1.00 0.00 H new ATOM 295 N ASN A 23 -7.127 -3.190 3.173 1.00 0.00 N ATOM 296 CA ASN A 23 -8.510 -3.281 2.717 1.00 0.00 C ATOM 297 C ASN A 23 -9.165 -1.903 2.689 1.00 0.00 C ATOM 298 O ASN A 23 -9.835 -1.543 1.722 1.00 0.00 O ATOM 299 CB ASN A 23 -9.308 -4.218 3.626 1.00 0.00 C ATOM 300 CG ASN A 23 -9.744 -3.543 4.912 1.00 0.00 C ATOM 301 OD1 ASN A 23 -8.932 -3.300 5.805 1.00 0.00 O ATOM 302 ND2 ASN A 23 -11.033 -3.239 5.013 1.00 0.00 N ATOM 0 H ASN A 23 -7.019 -2.859 4.132 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.507 -3.684 1.704 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -10.187 -4.577 3.091 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -8.702 -5.092 3.865 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -11.386 -2.786 5.856 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.670 -3.459 4.248 1.00 0.00 H new ATOM 309 N SER A 24 -8.964 -1.136 3.756 1.00 0.00 N ATOM 310 CA SER A 24 -9.537 0.201 3.855 1.00 0.00 C ATOM 311 C SER A 24 -8.646 1.227 3.160 1.00 0.00 C ATOM 312 O SER A 24 -7.518 0.925 2.772 1.00 0.00 O ATOM 313 CB SER A 24 -9.731 0.588 5.322 1.00 0.00 C ATOM 314 OG SER A 24 -10.716 -0.223 5.938 1.00 0.00 O ATOM 0 H SER A 24 -8.409 -1.418 4.564 1.00 0.00 H new ATOM 0 HA SER A 24 -10.507 0.192 3.358 1.00 0.00 H new ATOM 0 HB2 SER A 24 -8.786 0.487 5.856 1.00 0.00 H new ATOM 0 HB3 SER A 24 -10.024 1.636 5.389 1.00 0.00 H new ATOM 0 HG SER A 24 -10.820 0.043 6.875 1.00 0.00 H new ATOM 320 N LYS A 25 -9.162 2.441 3.007 1.00 0.00 N ATOM 321 CA LYS A 25 -8.416 3.514 2.361 1.00 0.00 C ATOM 322 C LYS A 25 -7.575 4.281 3.377 1.00 0.00 C ATOM 323 O LYS A 25 -6.349 4.322 3.278 1.00 0.00 O ATOM 324 CB LYS A 25 -9.373 4.472 1.648 1.00 0.00 C ATOM 325 CG LYS A 25 -9.995 3.887 0.392 1.00 0.00 C ATOM 326 CD LYS A 25 -10.663 4.961 -0.451 1.00 0.00 C ATOM 327 CE LYS A 25 -12.107 5.183 -0.028 1.00 0.00 C ATOM 328 NZ LYS A 25 -12.967 4.011 -0.353 1.00 0.00 N ATOM 0 H LYS A 25 -10.095 2.707 3.322 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.747 3.066 1.627 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -10.167 4.759 2.337 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.834 5.383 1.386 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.226 3.387 -0.197 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.729 3.130 0.667 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.108 5.895 -0.359 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.631 4.673 -1.502 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -12.146 5.376 1.044 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -12.499 6.070 -0.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -13.792 4.327 -0.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -12.422 3.325 -0.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -13.289 3.562 0.528 1.00 0.00 H new ATOM 342 N PHE A 26 -8.243 4.886 4.353 1.00 0.00 N ATOM 343 CA PHE A 26 -7.557 5.652 5.388 1.00 0.00 C ATOM 344 C PHE A 26 -6.371 4.871 5.946 1.00 0.00 C ATOM 345 O PHE A 26 -5.254 5.382 6.011 1.00 0.00 O ATOM 346 CB PHE A 26 -8.526 6.004 6.518 1.00 0.00 C ATOM 347 CG PHE A 26 -8.094 7.192 7.329 1.00 0.00 C ATOM 348 CD1 PHE A 26 -6.871 7.196 7.979 1.00 0.00 C ATOM 349 CD2 PHE A 26 -8.912 8.305 7.442 1.00 0.00 C ATOM 350 CE1 PHE A 26 -6.470 8.288 8.726 1.00 0.00 C ATOM 351 CE2 PHE A 26 -8.517 9.400 8.188 1.00 0.00 C ATOM 352 CZ PHE A 26 -7.295 9.391 8.831 1.00 0.00 C ATOM 0 H PHE A 26 -9.258 4.861 4.449 1.00 0.00 H new ATOM 0 HA PHE A 26 -7.185 6.572 4.937 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -9.510 6.202 6.093 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -8.631 5.143 7.178 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -6.223 6.336 7.901 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -9.869 8.317 6.942 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -5.513 8.279 9.227 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -9.163 10.261 8.268 1.00 0.00 H new ATOM 0 HZ PHE A 26 -6.985 10.245 9.415 1.00 0.00 H new ATOM 362 N ASN A 27 -6.623 3.629 6.346 1.00 0.00 N ATOM 363 CA ASN A 27 -5.577 2.777 6.900 1.00 0.00 C ATOM 364 C ASN A 27 -4.308 2.856 6.056 1.00 0.00 C ATOM 365 O ASN A 27 -3.256 3.282 6.536 1.00 0.00 O ATOM 366 CB ASN A 27 -6.059 1.327 6.979 1.00 0.00 C ATOM 367 CG ASN A 27 -5.373 0.549 8.085 1.00 0.00 C ATOM 368 OD1 ASN A 27 -6.016 0.095 9.031 1.00 0.00 O ATOM 369 ND2 ASN A 27 -4.059 0.391 7.969 1.00 0.00 N ATOM 0 H ASN A 27 -7.542 3.190 6.297 1.00 0.00 H new ATOM 0 HA ASN A 27 -5.348 3.132 7.905 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -7.136 1.314 7.144 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.876 0.834 6.024 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -3.542 -0.124 8.682 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -3.567 0.785 7.167 1.00 0.00 H new ATOM 376 N LEU A 28 -4.414 2.445 4.798 1.00 0.00 N ATOM 377 CA LEU A 28 -3.275 2.470 3.886 1.00 0.00 C ATOM 378 C LEU A 28 -2.493 3.772 4.028 1.00 0.00 C ATOM 379 O LEU A 28 -1.284 3.760 4.262 1.00 0.00 O ATOM 380 CB LEU A 28 -3.749 2.302 2.442 1.00 0.00 C ATOM 381 CG LEU A 28 -2.664 2.372 1.366 1.00 0.00 C ATOM 382 CD1 LEU A 28 -1.835 1.097 1.361 1.00 0.00 C ATOM 383 CD2 LEU A 28 -3.284 2.612 -0.002 1.00 0.00 C ATOM 0 H LEU A 28 -5.277 2.090 4.385 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.616 1.641 4.144 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.256 1.341 2.357 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.491 3.073 2.232 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.005 3.209 1.596 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.068 1.165 0.589 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.361 0.968 2.334 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.481 0.244 1.156 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.497 2.659 -0.755 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.966 1.796 -0.240 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.834 3.553 0.008 1.00 0.00 H new ATOM 395 N ASP A 29 -3.190 4.894 3.885 1.00 0.00 N ATOM 396 CA ASP A 29 -2.562 6.205 4.001 1.00 0.00 C ATOM 397 C ASP A 29 -1.709 6.289 5.262 1.00 0.00 C ATOM 398 O ASP A 29 -0.535 6.656 5.206 1.00 0.00 O ATOM 399 CB ASP A 29 -3.625 7.304 4.015 1.00 0.00 C ATOM 400 CG ASP A 29 -4.107 7.661 2.622 1.00 0.00 C ATOM 401 OD1 ASP A 29 -4.298 6.736 1.806 1.00 0.00 O ATOM 402 OD2 ASP A 29 -4.293 8.866 2.349 1.00 0.00 O ATOM 0 H ASP A 29 -4.191 4.922 3.688 1.00 0.00 H new ATOM 0 HA ASP A 29 -1.914 6.348 3.136 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -4.473 6.978 4.617 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -3.217 8.194 4.494 1.00 0.00 H new ATOM 407 N MET A 30 -2.307 5.949 6.399 1.00 0.00 N ATOM 408 CA MET A 30 -1.601 5.987 7.675 1.00 0.00 C ATOM 409 C MET A 30 -0.301 5.193 7.600 1.00 0.00 C ATOM 410 O MET A 30 0.639 5.449 8.354 1.00 0.00 O ATOM 411 CB MET A 30 -2.488 5.430 8.790 1.00 0.00 C ATOM 412 CG MET A 30 -3.507 6.430 9.313 1.00 0.00 C ATOM 413 SD MET A 30 -4.074 6.038 10.978 1.00 0.00 S ATOM 414 CE MET A 30 -5.422 4.915 10.621 1.00 0.00 C ATOM 0 H MET A 30 -3.278 5.644 6.463 1.00 0.00 H new ATOM 0 HA MET A 30 -1.360 7.026 7.898 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.013 4.549 8.420 1.00 0.00 H new ATOM 0 HB3 MET A 30 -1.857 5.102 9.616 1.00 0.00 H new ATOM 0 HG2 MET A 30 -3.067 7.427 9.309 1.00 0.00 H new ATOM 0 HG3 MET A 30 -4.363 6.457 8.639 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.359 5.347 10.974 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.482 4.749 9.545 1.00 0.00 H new ATOM 0 HE3 MET A 30 -5.248 3.965 11.126 1.00 0.00 H new ATOM 424 N HIS A 31 -0.253 4.228 6.686 1.00 0.00 N ATOM 425 CA HIS A 31 0.933 3.397 6.514 1.00 0.00 C ATOM 426 C HIS A 31 1.912 4.043 5.537 1.00 0.00 C ATOM 427 O HIS A 31 3.127 3.953 5.712 1.00 0.00 O ATOM 428 CB HIS A 31 0.539 2.007 6.014 1.00 0.00 C ATOM 429 CG HIS A 31 1.689 1.220 5.464 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.755 0.806 6.234 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.935 0.770 4.211 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.607 0.137 5.479 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.133 0.100 4.247 1.00 0.00 N ATOM 0 H HIS A 31 -1.021 4.003 6.054 1.00 0.00 H new ATOM 0 HA HIS A 31 1.423 3.301 7.483 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.087 1.449 6.834 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.223 2.110 5.241 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.868 0.988 7.231 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.306 0.912 3.345 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.534 -0.305 5.812 1.00 0.00 H new ATOM 441 N GLN A 32 1.373 4.692 4.510 1.00 0.00 N ATOM 442 CA GLN A 32 2.200 5.351 3.506 1.00 0.00 C ATOM 443 C GLN A 32 3.143 6.360 4.153 1.00 0.00 C ATOM 444 O GLN A 32 4.328 6.419 3.824 1.00 0.00 O ATOM 445 CB GLN A 32 1.319 6.051 2.469 1.00 0.00 C ATOM 446 CG GLN A 32 0.764 5.113 1.410 1.00 0.00 C ATOM 447 CD GLN A 32 1.853 4.461 0.580 1.00 0.00 C ATOM 448 OE1 GLN A 32 2.880 5.075 0.290 1.00 0.00 O ATOM 449 NE2 GLN A 32 1.633 3.209 0.193 1.00 0.00 N ATOM 0 H GLN A 32 0.369 4.776 4.351 1.00 0.00 H new ATOM 0 HA GLN A 32 2.800 4.589 3.009 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.490 6.540 2.980 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.899 6.834 1.981 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.167 4.339 1.892 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.095 5.668 0.753 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.767 2.738 0.456 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.330 2.718 -0.367 1.00 0.00 H new ATOM 458 N LYS A 33 2.609 7.154 5.076 1.00 0.00 N ATOM 459 CA LYS A 33 3.402 8.160 5.771 1.00 0.00 C ATOM 460 C LYS A 33 4.650 7.539 6.388 1.00 0.00 C ATOM 461 O LYS A 33 5.713 8.160 6.423 1.00 0.00 O ATOM 462 CB LYS A 33 2.565 8.836 6.859 1.00 0.00 C ATOM 463 CG LYS A 33 2.363 7.975 8.094 1.00 0.00 C ATOM 464 CD LYS A 33 3.466 8.199 9.116 1.00 0.00 C ATOM 465 CE LYS A 33 3.120 9.330 10.071 1.00 0.00 C ATOM 466 NZ LYS A 33 4.324 9.846 10.779 1.00 0.00 N ATOM 0 H LYS A 33 1.630 7.119 5.360 1.00 0.00 H new ATOM 0 HA LYS A 33 3.713 8.908 5.042 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.049 9.768 7.151 1.00 0.00 H new ATOM 0 HB3 LYS A 33 1.591 9.098 6.446 1.00 0.00 H new ATOM 0 HG2 LYS A 33 1.397 8.203 8.544 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.340 6.924 7.806 1.00 0.00 H new ATOM 0 HD2 LYS A 33 3.631 7.282 9.681 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.399 8.429 8.601 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.649 10.142 9.517 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.392 8.978 10.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 4.046 10.616 11.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.760 9.078 11.328 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 5.008 10.205 10.083 1.00 0.00 H new ATOM 480 N VAL A 34 4.516 6.308 6.873 1.00 0.00 N ATOM 481 CA VAL A 34 5.634 5.602 7.487 1.00 0.00 C ATOM 482 C VAL A 34 6.867 5.641 6.591 1.00 0.00 C ATOM 483 O VAL A 34 7.989 5.811 7.068 1.00 0.00 O ATOM 484 CB VAL A 34 5.275 4.133 7.783 1.00 0.00 C ATOM 485 CG1 VAL A 34 6.427 3.434 8.487 1.00 0.00 C ATOM 486 CG2 VAL A 34 4.004 4.054 8.615 1.00 0.00 C ATOM 0 H VAL A 34 3.644 5.779 6.852 1.00 0.00 H new ATOM 0 HA VAL A 34 5.854 6.111 8.425 1.00 0.00 H new ATOM 0 HB VAL A 34 5.096 3.622 6.837 1.00 0.00 H new ATOM 0 HG11 VAL A 34 6.155 2.398 8.688 1.00 0.00 H new ATOM 0 HG12 VAL A 34 7.312 3.460 7.851 1.00 0.00 H new ATOM 0 HG13 VAL A 34 6.641 3.942 9.427 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.764 3.010 8.815 1.00 0.00 H new ATOM 0 HG22 VAL A 34 4.153 4.579 9.558 1.00 0.00 H new ATOM 0 HG23 VAL A 34 3.182 4.516 8.068 1.00 0.00 H new ATOM 496 N HIS A 35 6.651 5.483 5.289 1.00 0.00 N ATOM 497 CA HIS A 35 7.745 5.502 4.325 1.00 0.00 C ATOM 498 C HIS A 35 8.212 6.930 4.061 1.00 0.00 C ATOM 499 O HIS A 35 8.314 7.359 2.911 1.00 0.00 O ATOM 500 CB HIS A 35 7.310 4.845 3.015 1.00 0.00 C ATOM 501 CG HIS A 35 6.722 3.479 3.196 1.00 0.00 C ATOM 502 ND1 HIS A 35 7.385 2.454 3.837 1.00 0.00 N ATOM 503 CD2 HIS A 35 5.525 2.973 2.817 1.00 0.00 C ATOM 504 CE1 HIS A 35 6.622 1.375 3.843 1.00 0.00 C ATOM 505 NE2 HIS A 35 5.488 1.664 3.231 1.00 0.00 N ATOM 0 H HIS A 35 5.729 5.340 4.878 1.00 0.00 H new ATOM 0 HA HIS A 35 8.577 4.938 4.746 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.577 5.485 2.523 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.171 4.776 2.350 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.318 2.518 4.243 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.745 3.500 2.288 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.882 0.420 4.275 1.00 0.00 H new ATOM 513 N THR A 36 8.494 7.663 5.133 1.00 0.00 N ATOM 514 CA THR A 36 8.948 9.043 5.018 1.00 0.00 C ATOM 515 C THR A 36 10.433 9.163 5.342 1.00 0.00 C ATOM 516 O THR A 36 10.880 10.170 5.889 1.00 0.00 O ATOM 517 CB THR A 36 8.154 9.976 5.951 1.00 0.00 C ATOM 518 OG1 THR A 36 8.608 11.326 5.797 1.00 0.00 O ATOM 519 CG2 THR A 36 8.306 9.547 7.402 1.00 0.00 C ATOM 0 H THR A 36 8.416 7.324 6.092 1.00 0.00 H new ATOM 0 HA THR A 36 8.779 9.345 3.984 1.00 0.00 H new ATOM 0 HB THR A 36 7.100 9.915 5.679 1.00 0.00 H new ATOM 0 HG1 THR A 36 9.584 11.354 5.878 1.00 0.00 H new ATOM 0 HG21 THR A 36 7.736 10.221 8.042 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.932 8.530 7.522 1.00 0.00 H new ATOM 0 HG23 THR A 36 9.358 9.582 7.683 1.00 0.00 H new ATOM 527 N GLY A 37 11.194 8.127 5.001 1.00 0.00 N ATOM 528 CA GLY A 37 12.621 8.137 5.264 1.00 0.00 C ATOM 529 C GLY A 37 13.115 6.822 5.835 1.00 0.00 C ATOM 530 O GLY A 37 12.958 5.771 5.215 1.00 0.00 O ATOM 0 H GLY A 37 10.848 7.282 4.548 1.00 0.00 H new ATOM 0 HA2 GLY A 37 13.156 8.352 4.339 1.00 0.00 H new ATOM 0 HA3 GLY A 37 12.853 8.942 5.961 1.00 0.00 H new ATOM 534 N GLU A 38 13.714 6.882 7.021 1.00 0.00 N ATOM 535 CA GLU A 38 14.234 5.686 7.674 1.00 0.00 C ATOM 536 C GLU A 38 13.222 4.546 7.606 1.00 0.00 C ATOM 537 O GLU A 38 12.078 4.690 8.039 1.00 0.00 O ATOM 538 CB GLU A 38 14.584 5.986 9.133 1.00 0.00 C ATOM 539 CG GLU A 38 15.523 4.967 9.755 1.00 0.00 C ATOM 540 CD GLU A 38 16.981 5.260 9.459 1.00 0.00 C ATOM 541 OE1 GLU A 38 17.363 5.224 8.270 1.00 0.00 O ATOM 542 OE2 GLU A 38 17.740 5.526 10.415 1.00 0.00 O ATOM 0 H GLU A 38 13.851 7.744 7.548 1.00 0.00 H new ATOM 0 HA GLU A 38 15.137 5.379 7.147 1.00 0.00 H new ATOM 0 HB2 GLU A 38 15.042 6.973 9.192 1.00 0.00 H new ATOM 0 HB3 GLU A 38 13.665 6.025 9.718 1.00 0.00 H new ATOM 0 HG2 GLU A 38 15.372 4.950 10.834 1.00 0.00 H new ATOM 0 HG3 GLU A 38 15.273 3.974 9.383 1.00 0.00 H new ATOM 549 N ARG A 39 13.651 3.413 7.060 1.00 0.00 N ATOM 550 CA ARG A 39 12.784 2.248 6.934 1.00 0.00 C ATOM 551 C ARG A 39 13.551 0.963 7.231 1.00 0.00 C ATOM 552 O ARG A 39 14.718 0.810 6.868 1.00 0.00 O ATOM 553 CB ARG A 39 12.183 2.183 5.529 1.00 0.00 C ATOM 554 CG ARG A 39 11.358 0.932 5.277 1.00 0.00 C ATOM 555 CD ARG A 39 11.190 0.665 3.789 1.00 0.00 C ATOM 556 NE ARG A 39 12.456 0.320 3.149 1.00 0.00 N ATOM 557 CZ ARG A 39 12.955 -0.911 3.122 1.00 0.00 C ATOM 558 NH1 ARG A 39 12.297 -1.909 3.697 1.00 0.00 N ATOM 559 NH2 ARG A 39 14.113 -1.146 2.520 1.00 0.00 N ATOM 0 H ARG A 39 14.595 3.277 6.698 1.00 0.00 H new ATOM 0 HA ARG A 39 11.979 2.346 7.662 1.00 0.00 H new ATOM 0 HB2 ARG A 39 11.555 3.060 5.371 1.00 0.00 H new ATOM 0 HB3 ARG A 39 12.988 2.231 4.796 1.00 0.00 H new ATOM 0 HG2 ARG A 39 11.840 0.076 5.749 1.00 0.00 H new ATOM 0 HG3 ARG A 39 10.378 1.042 5.741 1.00 0.00 H new ATOM 0 HD2 ARG A 39 10.478 -0.147 3.645 1.00 0.00 H new ATOM 0 HD3 ARG A 39 10.769 1.548 3.308 1.00 0.00 H new ATOM 0 HE ARG A 39 12.987 1.065 2.698 1.00 0.00 H new ATOM 0 HH11 ARG A 39 11.406 -1.732 4.161 1.00 0.00 H new ATOM 0 HH12 ARG A 39 12.682 -2.853 3.675 1.00 0.00 H new ATOM 0 HH21 ARG A 39 14.622 -0.381 2.077 1.00 0.00 H new ATOM 0 HH22 ARG A 39 14.495 -2.092 2.500 1.00 0.00 H new ATOM 573 N PRO A 40 12.883 0.017 7.908 1.00 0.00 N ATOM 574 CA PRO A 40 13.483 -1.271 8.268 1.00 0.00 C ATOM 575 C PRO A 40 13.713 -2.163 7.054 1.00 0.00 C ATOM 576 O PRO A 40 12.932 -2.147 6.103 1.00 0.00 O ATOM 577 CB PRO A 40 12.444 -1.896 9.203 1.00 0.00 C ATOM 578 CG PRO A 40 11.153 -1.266 8.810 1.00 0.00 C ATOM 579 CD PRO A 40 11.491 0.132 8.372 1.00 0.00 C ATOM 0 HA PRO A 40 14.467 -1.150 8.721 1.00 0.00 H new ATOM 0 HB2 PRO A 40 12.407 -2.979 9.087 1.00 0.00 H new ATOM 0 HB3 PRO A 40 12.680 -1.695 10.248 1.00 0.00 H new ATOM 0 HG2 PRO A 40 10.676 -1.823 8.003 1.00 0.00 H new ATOM 0 HG3 PRO A 40 10.454 -1.255 9.646 1.00 0.00 H new ATOM 0 HD2 PRO A 40 10.829 0.475 7.577 1.00 0.00 H new ATOM 0 HD3 PRO A 40 11.398 0.844 9.192 1.00 0.00 H new ATOM 587 N SER A 41 14.789 -2.942 7.093 1.00 0.00 N ATOM 588 CA SER A 41 15.124 -3.840 5.993 1.00 0.00 C ATOM 589 C SER A 41 13.864 -4.449 5.387 1.00 0.00 C ATOM 590 O SER A 41 13.672 -4.426 4.172 1.00 0.00 O ATOM 591 CB SER A 41 16.058 -4.950 6.479 1.00 0.00 C ATOM 592 OG SER A 41 17.395 -4.488 6.569 1.00 0.00 O ATOM 0 H SER A 41 15.444 -2.970 7.874 1.00 0.00 H new ATOM 0 HA SER A 41 15.632 -3.259 5.224 1.00 0.00 H new ATOM 0 HB2 SER A 41 15.727 -5.307 7.454 1.00 0.00 H new ATOM 0 HB3 SER A 41 16.008 -5.797 5.795 1.00 0.00 H new ATOM 0 HG SER A 41 17.972 -5.215 6.883 1.00 0.00 H new ATOM 598 N GLY A 42 13.006 -4.995 6.244 1.00 0.00 N ATOM 599 CA GLY A 42 11.775 -5.604 5.776 1.00 0.00 C ATOM 600 C GLY A 42 10.992 -6.264 6.894 1.00 0.00 C ATOM 601 O GLY A 42 11.557 -6.741 7.878 1.00 0.00 O ATOM 0 H GLY A 42 13.142 -5.026 7.254 1.00 0.00 H new ATOM 0 HA2 GLY A 42 11.154 -4.843 5.302 1.00 0.00 H new ATOM 0 HA3 GLY A 42 12.008 -6.346 5.013 1.00 0.00 H new ATOM 605 N PRO A 43 9.659 -6.295 6.750 1.00 0.00 N ATOM 606 CA PRO A 43 8.769 -6.897 7.747 1.00 0.00 C ATOM 607 C PRO A 43 8.897 -8.416 7.797 1.00 0.00 C ATOM 608 O PRO A 43 8.282 -9.073 8.636 1.00 0.00 O ATOM 609 CB PRO A 43 7.373 -6.494 7.266 1.00 0.00 C ATOM 610 CG PRO A 43 7.526 -6.277 5.800 1.00 0.00 C ATOM 611 CD PRO A 43 8.918 -5.745 5.603 1.00 0.00 C ATOM 0 HA PRO A 43 9.001 -6.559 8.757 1.00 0.00 H new ATOM 0 HB2 PRO A 43 6.641 -7.274 7.477 1.00 0.00 H new ATOM 0 HB3 PRO A 43 7.028 -5.589 7.766 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.383 -7.208 5.251 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.782 -5.571 5.430 1.00 0.00 H new ATOM 0 HD2 PRO A 43 9.343 -6.074 4.655 1.00 0.00 H new ATOM 0 HD3 PRO A 43 8.935 -4.655 5.599 1.00 0.00 H new ATOM 619 N SER A 44 9.701 -8.967 6.893 1.00 0.00 N ATOM 620 CA SER A 44 9.907 -10.409 6.832 1.00 0.00 C ATOM 621 C SER A 44 11.380 -10.756 7.029 1.00 0.00 C ATOM 622 O SER A 44 12.266 -9.988 6.653 1.00 0.00 O ATOM 623 CB SER A 44 9.417 -10.959 5.491 1.00 0.00 C ATOM 624 OG SER A 44 8.019 -11.188 5.514 1.00 0.00 O ATOM 0 H SER A 44 10.220 -8.437 6.193 1.00 0.00 H new ATOM 0 HA SER A 44 9.333 -10.868 7.637 1.00 0.00 H new ATOM 0 HB2 SER A 44 9.660 -10.255 4.695 1.00 0.00 H new ATOM 0 HB3 SER A 44 9.937 -11.889 5.264 1.00 0.00 H new ATOM 0 HG SER A 44 7.730 -11.538 4.645 1.00 0.00 H new ATOM 630 N SER A 45 11.633 -11.918 7.622 1.00 0.00 N ATOM 631 CA SER A 45 12.998 -12.367 7.874 1.00 0.00 C ATOM 632 C SER A 45 13.560 -13.103 6.661 1.00 0.00 C ATOM 633 O SER A 45 12.923 -14.003 6.117 1.00 0.00 O ATOM 634 CB SER A 45 13.039 -13.278 9.102 1.00 0.00 C ATOM 635 OG SER A 45 13.158 -12.522 10.294 1.00 0.00 O ATOM 0 H SER A 45 10.911 -12.566 7.937 1.00 0.00 H new ATOM 0 HA SER A 45 13.615 -11.488 8.062 1.00 0.00 H new ATOM 0 HB2 SER A 45 12.133 -13.883 9.140 1.00 0.00 H new ATOM 0 HB3 SER A 45 13.879 -13.967 9.019 1.00 0.00 H new ATOM 0 HG SER A 45 13.180 -13.127 11.064 1.00 0.00 H new ATOM 641 N GLY A 46 14.760 -12.712 6.243 1.00 0.00 N ATOM 642 CA GLY A 46 15.389 -13.343 5.098 1.00 0.00 C ATOM 643 C GLY A 46 16.903 -13.287 5.164 1.00 0.00 C ATOM 644 O GLY A 46 17.467 -12.201 5.042 1.00 0.00 O ATOM 0 H GLY A 46 15.308 -11.969 6.677 1.00 0.00 H new ATOM 0 HA2 GLY A 46 15.069 -14.383 5.039 1.00 0.00 H new ATOM 0 HA3 GLY A 46 15.050 -12.853 4.185 1.00 0.00 H new TER 648 GLY A 46 HETATM 649 ZN ZN A 181 4.476 0.062 2.634 1.00 0.00 ZN