USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 308 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 140:sc= 0.0377 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 25:sc= 0.913 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= -0.01 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.00019) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 ASN : amide:sc= -0.962 K(o=-0.96,f=-3.8!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -1.8 K(o=-1.8,f=-2.3!) USER MOD Single : A 36 THR OG1 : rot 2:sc= -0.513 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= -0.0532 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 7.447 -28.551 6.916 1.00 0.00 N ATOM 2 CA GLY A 1 6.945 -27.225 6.609 1.00 0.00 C ATOM 3 C GLY A 1 5.616 -27.263 5.881 1.00 0.00 C ATOM 4 O GLY A 1 5.322 -28.216 5.160 1.00 0.00 O ATOM 0 H1 GLY A 1 8.475 -28.577 6.762 1.00 0.00 H new ATOM 0 H2 GLY A 1 7.240 -28.779 7.909 1.00 0.00 H new ATOM 0 H3 GLY A 1 6.986 -29.248 6.297 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.833 -26.659 7.534 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.676 -26.696 5.998 1.00 0.00 H new ATOM 8 N SER A 2 4.809 -26.223 6.070 1.00 0.00 N ATOM 9 CA SER A 2 3.501 -26.144 5.430 1.00 0.00 C ATOM 10 C SER A 2 3.282 -24.767 4.811 1.00 0.00 C ATOM 11 O SER A 2 3.756 -23.757 5.332 1.00 0.00 O ATOM 12 CB SER A 2 2.395 -26.442 6.444 1.00 0.00 C ATOM 13 OG SER A 2 1.113 -26.296 5.858 1.00 0.00 O ATOM 0 H SER A 2 5.038 -25.424 6.661 1.00 0.00 H new ATOM 0 HA SER A 2 3.466 -26.890 4.636 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.511 -27.457 6.825 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.488 -25.769 7.296 1.00 0.00 H new ATOM 0 HG SER A 2 0.424 -26.494 6.526 1.00 0.00 H new ATOM 19 N SER A 3 2.559 -24.735 3.696 1.00 0.00 N ATOM 20 CA SER A 3 2.279 -23.483 3.002 1.00 0.00 C ATOM 21 C SER A 3 0.851 -23.466 2.467 1.00 0.00 C ATOM 22 O SER A 3 0.511 -24.209 1.548 1.00 0.00 O ATOM 23 CB SER A 3 3.269 -23.280 1.853 1.00 0.00 C ATOM 24 OG SER A 3 3.104 -24.274 0.857 1.00 0.00 O ATOM 0 H SER A 3 2.157 -25.561 3.254 1.00 0.00 H new ATOM 0 HA SER A 3 2.390 -22.667 3.716 1.00 0.00 H new ATOM 0 HB2 SER A 3 3.124 -22.293 1.414 1.00 0.00 H new ATOM 0 HB3 SER A 3 4.289 -23.311 2.237 1.00 0.00 H new ATOM 0 HG SER A 3 2.187 -24.618 0.887 1.00 0.00 H new ATOM 30 N GLY A 4 0.016 -22.611 3.052 1.00 0.00 N ATOM 31 CA GLY A 4 -1.366 -22.512 2.622 1.00 0.00 C ATOM 32 C GLY A 4 -1.962 -21.146 2.895 1.00 0.00 C ATOM 33 O GLY A 4 -1.297 -20.271 3.449 1.00 0.00 O ATOM 0 H GLY A 4 0.273 -21.986 3.816 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.427 -22.725 1.555 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.957 -23.272 3.133 1.00 0.00 H new ATOM 37 N SER A 5 -3.219 -20.962 2.505 1.00 0.00 N ATOM 38 CA SER A 5 -3.904 -19.690 2.707 1.00 0.00 C ATOM 39 C SER A 5 -5.407 -19.842 2.496 1.00 0.00 C ATOM 40 O SER A 5 -5.851 -20.632 1.663 1.00 0.00 O ATOM 41 CB SER A 5 -3.348 -18.631 1.752 1.00 0.00 C ATOM 42 OG SER A 5 -4.183 -17.486 1.719 1.00 0.00 O ATOM 0 H SER A 5 -3.784 -21.677 2.047 1.00 0.00 H new ATOM 0 HA SER A 5 -3.730 -19.371 3.735 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.344 -18.344 2.066 1.00 0.00 H new ATOM 0 HB3 SER A 5 -3.261 -19.050 0.750 1.00 0.00 H new ATOM 0 HG SER A 5 -3.806 -16.824 1.103 1.00 0.00 H new ATOM 48 N SER A 6 -6.185 -19.080 3.258 1.00 0.00 N ATOM 49 CA SER A 6 -7.639 -19.132 3.158 1.00 0.00 C ATOM 50 C SER A 6 -8.187 -17.852 2.535 1.00 0.00 C ATOM 51 O SER A 6 -7.557 -16.797 2.600 1.00 0.00 O ATOM 52 CB SER A 6 -8.259 -19.345 4.541 1.00 0.00 C ATOM 53 OG SER A 6 -9.674 -19.354 4.469 1.00 0.00 O ATOM 0 H SER A 6 -5.833 -18.420 3.951 1.00 0.00 H new ATOM 0 HA SER A 6 -7.904 -19.971 2.515 1.00 0.00 H new ATOM 0 HB2 SER A 6 -7.907 -20.288 4.960 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.931 -18.554 5.216 1.00 0.00 H new ATOM 0 HG SER A 6 -10.046 -19.493 5.365 1.00 0.00 H new ATOM 59 N GLY A 7 -9.367 -17.954 1.929 1.00 0.00 N ATOM 60 CA GLY A 7 -9.981 -16.798 1.302 1.00 0.00 C ATOM 61 C GLY A 7 -11.137 -16.245 2.111 1.00 0.00 C ATOM 62 O GLY A 7 -12.249 -16.100 1.602 1.00 0.00 O ATOM 0 H GLY A 7 -9.908 -18.816 1.861 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.230 -16.019 1.168 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.336 -17.073 0.309 1.00 0.00 H new ATOM 66 N THR A 8 -10.877 -15.937 3.378 1.00 0.00 N ATOM 67 CA THR A 8 -11.905 -15.400 4.261 1.00 0.00 C ATOM 68 C THR A 8 -11.996 -13.884 4.141 1.00 0.00 C ATOM 69 O THR A 8 -13.008 -13.282 4.496 1.00 0.00 O ATOM 70 CB THR A 8 -11.635 -15.773 5.731 1.00 0.00 C ATOM 71 OG1 THR A 8 -12.614 -15.163 6.579 1.00 0.00 O ATOM 72 CG2 THR A 8 -10.243 -15.328 6.154 1.00 0.00 C ATOM 0 H THR A 8 -9.963 -16.050 3.816 1.00 0.00 H new ATOM 0 HA THR A 8 -12.851 -15.843 3.950 1.00 0.00 H new ATOM 0 HB THR A 8 -11.698 -16.857 5.826 1.00 0.00 H new ATOM 0 HG1 THR A 8 -12.436 -15.406 7.512 1.00 0.00 H new ATOM 0 HG21 THR A 8 -10.074 -15.602 7.195 1.00 0.00 H new ATOM 0 HG22 THR A 8 -9.498 -15.816 5.525 1.00 0.00 H new ATOM 0 HG23 THR A 8 -10.158 -14.247 6.045 1.00 0.00 H new ATOM 80 N GLY A 9 -10.929 -13.270 3.637 1.00 0.00 N ATOM 81 CA GLY A 9 -10.909 -11.827 3.479 1.00 0.00 C ATOM 82 C GLY A 9 -10.262 -11.395 2.178 1.00 0.00 C ATOM 83 O GLY A 9 -9.647 -12.205 1.486 1.00 0.00 O ATOM 0 H GLY A 9 -10.079 -13.746 3.336 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.930 -11.446 3.518 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -10.370 -11.381 4.315 1.00 0.00 H new ATOM 87 N GLU A 10 -10.404 -10.116 1.845 1.00 0.00 N ATOM 88 CA GLU A 10 -9.830 -9.580 0.616 1.00 0.00 C ATOM 89 C GLU A 10 -8.863 -8.439 0.920 1.00 0.00 C ATOM 90 O GLU A 10 -9.007 -7.738 1.921 1.00 0.00 O ATOM 91 CB GLU A 10 -10.938 -9.089 -0.318 1.00 0.00 C ATOM 92 CG GLU A 10 -11.691 -10.211 -1.012 1.00 0.00 C ATOM 93 CD GLU A 10 -12.640 -9.703 -2.080 1.00 0.00 C ATOM 94 OE1 GLU A 10 -13.158 -8.577 -1.928 1.00 0.00 O ATOM 95 OE2 GLU A 10 -12.865 -10.433 -3.069 1.00 0.00 O ATOM 0 H GLU A 10 -10.911 -9.433 2.408 1.00 0.00 H new ATOM 0 HA GLU A 10 -9.277 -10.380 0.124 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.645 -8.489 0.255 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.502 -8.434 -1.073 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.976 -10.898 -1.464 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -12.254 -10.778 -0.271 1.00 0.00 H new ATOM 102 N LYS A 11 -7.876 -8.261 0.048 1.00 0.00 N ATOM 103 CA LYS A 11 -6.884 -7.206 0.221 1.00 0.00 C ATOM 104 C LYS A 11 -6.677 -6.436 -1.079 1.00 0.00 C ATOM 105 O LYS A 11 -5.626 -6.513 -1.715 1.00 0.00 O ATOM 106 CB LYS A 11 -5.554 -7.800 0.691 1.00 0.00 C ATOM 107 CG LYS A 11 -5.684 -8.688 1.916 1.00 0.00 C ATOM 108 CD LYS A 11 -4.417 -9.490 2.160 1.00 0.00 C ATOM 109 CE LYS A 11 -3.374 -8.672 2.906 1.00 0.00 C ATOM 110 NZ LYS A 11 -2.380 -9.538 3.598 1.00 0.00 N ATOM 0 H LYS A 11 -7.742 -8.834 -0.785 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.254 -6.514 0.978 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.117 -8.379 -0.122 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.861 -6.988 0.913 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -5.901 -8.074 2.790 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.526 -9.367 1.786 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.657 -10.385 2.733 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.006 -9.822 1.207 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.858 -8.016 2.205 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.869 -8.032 3.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.687 -8.943 4.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.869 -10.147 4.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.889 -10.131 2.898 1.00 0.00 H new ATOM 124 N PRO A 12 -7.703 -5.672 -1.485 1.00 0.00 N ATOM 125 CA PRO A 12 -7.656 -4.871 -2.712 1.00 0.00 C ATOM 126 C PRO A 12 -6.696 -3.692 -2.598 1.00 0.00 C ATOM 127 O PRO A 12 -6.295 -3.107 -3.605 1.00 0.00 O ATOM 128 CB PRO A 12 -9.096 -4.375 -2.866 1.00 0.00 C ATOM 129 CG PRO A 12 -9.649 -4.381 -1.483 1.00 0.00 C ATOM 130 CD PRO A 12 -8.986 -5.532 -0.777 1.00 0.00 C ATOM 0 HA PRO A 12 -7.296 -5.449 -3.563 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.126 -3.376 -3.300 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.671 -5.026 -3.525 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.440 -3.439 -0.975 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.732 -4.503 -1.496 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.840 -5.323 0.283 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.583 -6.442 -0.843 1.00 0.00 H new ATOM 138 N TYR A 13 -6.331 -3.349 -1.368 1.00 0.00 N ATOM 139 CA TYR A 13 -5.418 -2.238 -1.124 1.00 0.00 C ATOM 140 C TYR A 13 -4.078 -2.740 -0.595 1.00 0.00 C ATOM 141 O TYR A 13 -3.986 -3.232 0.530 1.00 0.00 O ATOM 142 CB TYR A 13 -6.036 -1.254 -0.129 1.00 0.00 C ATOM 143 CG TYR A 13 -7.386 -0.726 -0.558 1.00 0.00 C ATOM 144 CD1 TYR A 13 -8.555 -1.394 -0.216 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.493 0.441 -1.305 1.00 0.00 C ATOM 146 CE1 TYR A 13 -9.791 -0.916 -0.607 1.00 0.00 C ATOM 147 CE2 TYR A 13 -8.724 0.927 -1.698 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.871 0.245 -1.347 1.00 0.00 C ATOM 149 OH TYR A 13 -11.100 0.725 -1.737 1.00 0.00 O ATOM 0 H TYR A 13 -6.653 -3.824 -0.525 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.245 -1.727 -2.071 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.138 -1.745 0.839 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.355 -0.415 0.010 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.497 -2.302 0.365 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.598 0.977 -1.583 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.690 -1.449 -0.334 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.789 1.836 -2.277 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.981 1.551 -2.250 1.00 0.00 H new ATOM 159 N LYS A 14 -3.041 -2.612 -1.414 1.00 0.00 N ATOM 160 CA LYS A 14 -1.704 -3.049 -1.031 1.00 0.00 C ATOM 161 C LYS A 14 -0.638 -2.155 -1.657 1.00 0.00 C ATOM 162 O LYS A 14 -0.659 -1.897 -2.861 1.00 0.00 O ATOM 163 CB LYS A 14 -1.479 -4.502 -1.455 1.00 0.00 C ATOM 164 CG LYS A 14 -0.020 -4.923 -1.437 1.00 0.00 C ATOM 165 CD LYS A 14 0.125 -6.433 -1.354 1.00 0.00 C ATOM 166 CE LYS A 14 1.520 -6.836 -0.903 1.00 0.00 C ATOM 167 NZ LYS A 14 1.597 -8.283 -0.561 1.00 0.00 N ATOM 0 H LYS A 14 -3.100 -2.209 -2.349 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.623 -2.976 0.054 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.045 -5.157 -0.792 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.877 -4.644 -2.460 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.476 -4.558 -2.337 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.482 -4.461 -0.587 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.613 -6.832 -0.658 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.085 -6.874 -2.329 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.236 -6.611 -1.693 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.807 -6.242 -0.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.564 -8.517 -0.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.932 -8.493 0.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.349 -8.851 -1.396 1.00 0.00 H new ATOM 181 N CYS A 15 0.293 -1.686 -0.834 1.00 0.00 N ATOM 182 CA CYS A 15 1.368 -0.822 -1.307 1.00 0.00 C ATOM 183 C CYS A 15 2.381 -1.614 -2.128 1.00 0.00 C ATOM 184 O CYS A 15 2.591 -2.803 -1.894 1.00 0.00 O ATOM 185 CB CYS A 15 2.068 -0.150 -0.124 1.00 0.00 C ATOM 186 SG CYS A 15 3.622 0.694 -0.561 1.00 0.00 S ATOM 0 H CYS A 15 0.325 -1.890 0.165 1.00 0.00 H new ATOM 0 HA CYS A 15 0.930 -0.055 -1.945 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.387 0.574 0.324 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.277 -0.903 0.636 1.00 0.00 H new ATOM 191 N ASN A 16 3.006 -0.944 -3.092 1.00 0.00 N ATOM 192 CA ASN A 16 3.997 -1.585 -3.948 1.00 0.00 C ATOM 193 C ASN A 16 5.412 -1.241 -3.494 1.00 0.00 C ATOM 194 O ASN A 16 6.335 -2.040 -3.649 1.00 0.00 O ATOM 195 CB ASN A 16 3.797 -1.156 -5.403 1.00 0.00 C ATOM 196 CG ASN A 16 4.380 -2.153 -6.386 1.00 0.00 C ATOM 197 OD1 ASN A 16 3.921 -3.292 -6.478 1.00 0.00 O ATOM 198 ND2 ASN A 16 5.398 -1.729 -7.125 1.00 0.00 N ATOM 0 H ASN A 16 2.843 0.041 -3.299 1.00 0.00 H new ATOM 0 HA ASN A 16 3.863 -2.664 -3.872 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.732 -1.036 -5.600 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.262 -0.182 -5.559 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.832 -2.356 -7.803 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.746 -0.776 -7.015 1.00 0.00 H new ATOM 205 N GLU A 17 5.574 -0.047 -2.933 1.00 0.00 N ATOM 206 CA GLU A 17 6.877 0.402 -2.457 1.00 0.00 C ATOM 207 C GLU A 17 7.485 -0.615 -1.495 1.00 0.00 C ATOM 208 O GLU A 17 8.618 -1.060 -1.678 1.00 0.00 O ATOM 209 CB GLU A 17 6.752 1.762 -1.766 1.00 0.00 C ATOM 210 CG GLU A 17 6.376 2.891 -2.711 1.00 0.00 C ATOM 211 CD GLU A 17 7.588 3.573 -3.316 1.00 0.00 C ATOM 212 OE1 GLU A 17 8.656 2.929 -3.391 1.00 0.00 O ATOM 213 OE2 GLU A 17 7.468 4.750 -3.716 1.00 0.00 O ATOM 0 H GLU A 17 4.820 0.626 -2.797 1.00 0.00 H new ATOM 0 HA GLU A 17 7.536 0.500 -3.320 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.001 1.693 -0.979 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.699 2.003 -1.283 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.749 2.497 -3.510 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.780 3.628 -2.172 1.00 0.00 H new ATOM 220 N CYS A 18 6.723 -0.978 -0.468 1.00 0.00 N ATOM 221 CA CYS A 18 7.184 -1.941 0.524 1.00 0.00 C ATOM 222 C CYS A 18 6.382 -3.237 0.440 1.00 0.00 C ATOM 223 O CYS A 18 6.947 -4.329 0.422 1.00 0.00 O ATOM 224 CB CYS A 18 7.072 -1.350 1.931 1.00 0.00 C ATOM 225 SG CYS A 18 5.375 -0.892 2.411 1.00 0.00 S ATOM 0 H CYS A 18 5.783 -0.619 -0.302 1.00 0.00 H new ATOM 0 HA CYS A 18 8.229 -2.167 0.314 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.459 -2.073 2.649 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.707 -0.467 1.994 1.00 0.00 H new ATOM 230 N GLY A 19 5.060 -3.105 0.387 1.00 0.00 N ATOM 231 CA GLY A 19 4.201 -4.272 0.305 1.00 0.00 C ATOM 232 C GLY A 19 3.195 -4.332 1.437 1.00 0.00 C ATOM 233 O GLY A 19 2.755 -5.413 1.831 1.00 0.00 O ATOM 0 H GLY A 19 4.569 -2.211 0.399 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.671 -4.263 -0.648 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.815 -5.173 0.320 1.00 0.00 H new ATOM 237 N LYS A 20 2.830 -3.169 1.965 1.00 0.00 N ATOM 238 CA LYS A 20 1.869 -3.092 3.059 1.00 0.00 C ATOM 239 C LYS A 20 0.451 -3.345 2.557 1.00 0.00 C ATOM 240 O LYS A 20 0.215 -3.436 1.352 1.00 0.00 O ATOM 241 CB LYS A 20 1.945 -1.721 3.736 1.00 0.00 C ATOM 242 CG LYS A 20 1.578 -1.750 5.210 1.00 0.00 C ATOM 243 CD LYS A 20 2.221 -0.600 5.967 1.00 0.00 C ATOM 244 CE LYS A 20 1.565 -0.391 7.323 1.00 0.00 C ATOM 245 NZ LYS A 20 1.790 -1.548 8.233 1.00 0.00 N ATOM 0 H LYS A 20 3.186 -2.265 1.653 1.00 0.00 H new ATOM 0 HA LYS A 20 2.121 -3.864 3.786 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.956 -1.328 3.629 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.279 -1.032 3.218 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.495 -1.697 5.317 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.896 -2.697 5.646 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.284 -0.801 6.103 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.142 0.314 5.378 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.961 0.515 7.782 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.494 -0.238 7.189 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.327 -1.366 9.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.389 -2.408 7.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.811 -1.679 8.382 1.00 0.00 H new ATOM 259 N VAL A 21 -0.491 -3.455 3.489 1.00 0.00 N ATOM 260 CA VAL A 21 -1.886 -3.694 3.141 1.00 0.00 C ATOM 261 C VAL A 21 -2.820 -2.856 4.006 1.00 0.00 C ATOM 262 O VAL A 21 -2.524 -2.578 5.168 1.00 0.00 O ATOM 263 CB VAL A 21 -2.256 -5.181 3.296 1.00 0.00 C ATOM 264 CG1 VAL A 21 -3.744 -5.389 3.058 1.00 0.00 C ATOM 265 CG2 VAL A 21 -1.431 -6.037 2.347 1.00 0.00 C ATOM 0 H VAL A 21 -0.313 -3.382 4.491 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.006 -3.404 2.097 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.029 -5.489 4.317 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -3.986 -6.446 3.172 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.313 -4.806 3.782 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.000 -5.065 2.049 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.706 -7.085 2.470 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.624 -5.730 1.319 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.372 -5.911 2.571 1.00 0.00 H new ATOM 275 N PHE A 22 -3.950 -2.457 3.433 1.00 0.00 N ATOM 276 CA PHE A 22 -4.929 -1.650 4.152 1.00 0.00 C ATOM 277 C PHE A 22 -6.350 -2.031 3.749 1.00 0.00 C ATOM 278 O PHE A 22 -6.561 -2.728 2.755 1.00 0.00 O ATOM 279 CB PHE A 22 -4.692 -0.163 3.883 1.00 0.00 C ATOM 280 CG PHE A 22 -3.308 0.298 4.241 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.282 0.242 3.311 1.00 0.00 C ATOM 282 CD2 PHE A 22 -3.033 0.788 5.508 1.00 0.00 C ATOM 283 CE1 PHE A 22 -1.008 0.665 3.639 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.760 1.212 5.841 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.747 1.151 4.905 1.00 0.00 C ATOM 0 H PHE A 22 -4.211 -2.679 2.472 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.809 -1.843 5.218 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.872 0.040 2.827 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.418 0.421 4.449 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.480 -0.136 2.319 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.822 0.839 6.243 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.217 0.616 2.906 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.558 1.590 6.832 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.248 1.483 5.162 1.00 0.00 H new ATOM 295 N THR A 23 -7.324 -1.569 4.527 1.00 0.00 N ATOM 296 CA THR A 23 -8.726 -1.861 4.253 1.00 0.00 C ATOM 297 C THR A 23 -9.404 -0.692 3.548 1.00 0.00 C ATOM 298 O THR A 23 -10.247 -0.889 2.673 1.00 0.00 O ATOM 299 CB THR A 23 -9.496 -2.182 5.547 1.00 0.00 C ATOM 300 OG1 THR A 23 -10.866 -2.466 5.244 1.00 0.00 O ATOM 301 CG2 THR A 23 -9.418 -1.020 6.526 1.00 0.00 C ATOM 0 H THR A 23 -7.168 -0.991 5.352 1.00 0.00 H new ATOM 0 HA THR A 23 -8.745 -2.735 3.601 1.00 0.00 H new ATOM 0 HB THR A 23 -9.038 -3.057 6.009 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.349 -2.671 6.072 1.00 0.00 H new ATOM 0 HG21 THR A 23 -9.969 -1.270 7.432 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.375 -0.825 6.777 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.853 -0.131 6.070 1.00 0.00 H new ATOM 309 N GLN A 24 -9.030 0.523 3.934 1.00 0.00 N ATOM 310 CA GLN A 24 -9.604 1.724 3.338 1.00 0.00 C ATOM 311 C GLN A 24 -8.554 2.491 2.541 1.00 0.00 C ATOM 312 O GLN A 24 -7.467 2.776 3.042 1.00 0.00 O ATOM 313 CB GLN A 24 -10.196 2.625 4.423 1.00 0.00 C ATOM 314 CG GLN A 24 -10.826 3.897 3.880 1.00 0.00 C ATOM 315 CD GLN A 24 -12.284 3.714 3.508 1.00 0.00 C ATOM 316 OE1 GLN A 24 -13.175 3.877 4.342 1.00 0.00 O ATOM 317 NE2 GLN A 24 -12.535 3.373 2.249 1.00 0.00 N ATOM 0 H GLN A 24 -8.332 0.702 4.656 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.398 1.417 2.658 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.949 2.065 4.978 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.411 2.892 5.131 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -10.742 4.687 4.627 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.270 4.227 3.003 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -11.765 3.248 1.591 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -13.497 3.236 1.940 1.00 0.00 H new ATOM 326 N ASN A 25 -8.886 2.821 1.297 1.00 0.00 N ATOM 327 CA ASN A 25 -7.971 3.554 0.430 1.00 0.00 C ATOM 328 C ASN A 25 -7.204 4.612 1.219 1.00 0.00 C ATOM 329 O ASN A 25 -5.975 4.665 1.172 1.00 0.00 O ATOM 330 CB ASN A 25 -8.740 4.215 -0.715 1.00 0.00 C ATOM 331 CG ASN A 25 -7.820 4.862 -1.732 1.00 0.00 C ATOM 332 OD1 ASN A 25 -6.753 5.371 -1.386 1.00 0.00 O ATOM 333 ND2 ASN A 25 -8.229 4.846 -2.995 1.00 0.00 N ATOM 0 H ASN A 25 -9.782 2.592 0.867 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.255 2.844 0.016 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.359 3.468 -1.212 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.415 4.968 -0.309 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -7.652 5.266 -3.723 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -9.120 4.413 -3.237 1.00 0.00 H new ATOM 340 N SER A 26 -7.938 5.450 1.943 1.00 0.00 N ATOM 341 CA SER A 26 -7.328 6.508 2.740 1.00 0.00 C ATOM 342 C SER A 26 -6.150 5.970 3.546 1.00 0.00 C ATOM 343 O SER A 26 -5.046 6.512 3.492 1.00 0.00 O ATOM 344 CB SER A 26 -8.363 7.129 3.680 1.00 0.00 C ATOM 345 OG SER A 26 -9.518 7.537 2.969 1.00 0.00 O ATOM 0 H SER A 26 -8.956 5.417 1.994 1.00 0.00 H new ATOM 0 HA SER A 26 -6.960 7.275 2.059 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.641 6.407 4.448 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.926 7.986 4.192 1.00 0.00 H new ATOM 0 HG SER A 26 -10.165 7.929 3.593 1.00 0.00 H new ATOM 351 N HIS A 27 -6.393 4.899 4.295 1.00 0.00 N ATOM 352 CA HIS A 27 -5.353 4.285 5.113 1.00 0.00 C ATOM 353 C HIS A 27 -4.117 3.972 4.275 1.00 0.00 C ATOM 354 O HIS A 27 -2.989 4.040 4.765 1.00 0.00 O ATOM 355 CB HIS A 27 -5.877 3.007 5.768 1.00 0.00 C ATOM 356 CG HIS A 27 -7.117 3.216 6.582 1.00 0.00 C ATOM 357 ND1 HIS A 27 -7.978 2.193 6.917 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.638 4.339 7.129 1.00 0.00 C ATOM 359 CE1 HIS A 27 -8.976 2.677 7.634 1.00 0.00 C ATOM 360 NE2 HIS A 27 -8.794 3.978 7.777 1.00 0.00 N ATOM 0 H HIS A 27 -7.301 4.438 4.352 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.072 4.994 5.892 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.081 2.269 4.993 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.098 2.591 6.407 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.222 5.334 7.067 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.801 2.106 8.035 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.411 4.611 8.286 1.00 0.00 H new ATOM 368 N LEU A 28 -4.337 3.628 3.011 1.00 0.00 N ATOM 369 CA LEU A 28 -3.241 3.303 2.105 1.00 0.00 C ATOM 370 C LEU A 28 -2.612 4.570 1.535 1.00 0.00 C ATOM 371 O LEU A 28 -1.461 4.890 1.830 1.00 0.00 O ATOM 372 CB LEU A 28 -3.742 2.412 0.966 1.00 0.00 C ATOM 373 CG LEU A 28 -2.844 2.334 -0.269 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.510 1.692 0.080 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.535 1.559 -1.382 1.00 0.00 C ATOM 0 H LEU A 28 -5.264 3.567 2.590 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.481 2.765 2.672 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.880 1.403 1.355 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.723 2.771 0.655 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.655 3.348 -0.621 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.884 1.645 -0.811 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.009 2.286 0.844 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.679 0.684 0.458 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.882 1.513 -2.253 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.754 0.548 -1.039 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.465 2.060 -1.651 1.00 0.00 H new ATOM 387 N ALA A 29 -3.376 5.289 0.719 1.00 0.00 N ATOM 388 CA ALA A 29 -2.895 6.523 0.111 1.00 0.00 C ATOM 389 C ALA A 29 -2.005 7.299 1.076 1.00 0.00 C ATOM 390 O ALA A 29 -0.927 7.763 0.705 1.00 0.00 O ATOM 391 CB ALA A 29 -4.068 7.383 -0.336 1.00 0.00 C ATOM 0 H ALA A 29 -4.331 5.038 0.464 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.298 6.261 -0.762 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.694 8.302 -0.788 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.663 6.835 -1.066 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.688 7.629 0.526 1.00 0.00 H new ATOM 397 N ARG A 30 -2.464 7.438 2.316 1.00 0.00 N ATOM 398 CA ARG A 30 -1.709 8.160 3.333 1.00 0.00 C ATOM 399 C ARG A 30 -0.396 7.448 3.644 1.00 0.00 C ATOM 400 O ARG A 30 0.646 8.085 3.801 1.00 0.00 O ATOM 401 CB ARG A 30 -2.540 8.301 4.610 1.00 0.00 C ATOM 402 CG ARG A 30 -2.689 7.002 5.386 1.00 0.00 C ATOM 403 CD ARG A 30 -3.512 7.199 6.650 1.00 0.00 C ATOM 404 NE ARG A 30 -3.286 6.133 7.621 1.00 0.00 N ATOM 405 CZ ARG A 30 -3.492 6.272 8.926 1.00 0.00 C ATOM 406 NH1 ARG A 30 -3.925 7.426 9.413 1.00 0.00 N ATOM 407 NH2 ARG A 30 -3.264 5.255 9.747 1.00 0.00 N ATOM 0 H ARG A 30 -3.354 7.060 2.640 1.00 0.00 H new ATOM 0 HA ARG A 30 -1.480 9.152 2.944 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.077 9.048 5.254 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.530 8.675 4.350 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -3.165 6.252 4.754 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.703 6.619 5.649 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.260 8.159 7.101 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -4.570 7.236 6.392 1.00 0.00 H new ATOM 0 HE ARG A 30 -2.952 5.232 7.279 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.101 8.211 8.785 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -4.082 7.530 10.415 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.930 4.365 9.376 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -3.422 5.363 10.749 1.00 0.00 H new ATOM 421 N HIS A 31 -0.453 6.123 3.731 1.00 0.00 N ATOM 422 CA HIS A 31 0.732 5.324 4.023 1.00 0.00 C ATOM 423 C HIS A 31 1.819 5.564 2.980 1.00 0.00 C ATOM 424 O HIS A 31 2.948 5.922 3.317 1.00 0.00 O ATOM 425 CB HIS A 31 0.373 3.838 4.070 1.00 0.00 C ATOM 426 CG HIS A 31 1.512 2.935 3.712 1.00 0.00 C ATOM 427 ND1 HIS A 31 2.516 2.604 4.597 1.00 0.00 N ATOM 428 CD2 HIS A 31 1.803 2.291 2.557 1.00 0.00 C ATOM 429 CE1 HIS A 31 3.376 1.796 4.002 1.00 0.00 C ATOM 430 NE2 HIS A 31 2.966 1.590 2.763 1.00 0.00 N ATOM 0 H HIS A 31 -1.307 5.580 3.604 1.00 0.00 H new ATOM 0 HA HIS A 31 1.114 5.628 4.997 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.024 3.589 5.072 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.456 3.651 3.388 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.584 2.932 5.561 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.228 2.323 1.644 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.263 1.376 4.452 1.00 0.00 H new ATOM 438 N ARG A 32 1.472 5.363 1.713 1.00 0.00 N ATOM 439 CA ARG A 32 2.419 5.555 0.622 1.00 0.00 C ATOM 440 C ARG A 32 3.241 6.824 0.832 1.00 0.00 C ATOM 441 O ARG A 32 4.350 6.950 0.316 1.00 0.00 O ATOM 442 CB ARG A 32 1.680 5.630 -0.716 1.00 0.00 C ATOM 443 CG ARG A 32 0.819 4.411 -1.005 1.00 0.00 C ATOM 444 CD ARG A 32 0.173 4.498 -2.379 1.00 0.00 C ATOM 445 NE ARG A 32 -0.650 5.696 -2.522 1.00 0.00 N ATOM 446 CZ ARG A 32 -1.420 5.936 -3.578 1.00 0.00 C ATOM 447 NH1 ARG A 32 -1.472 5.066 -4.576 1.00 0.00 N ATOM 448 NH2 ARG A 32 -2.140 7.049 -3.635 1.00 0.00 N ATOM 0 H ARG A 32 0.542 5.067 1.417 1.00 0.00 H new ATOM 0 HA ARG A 32 3.097 4.701 0.608 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.050 6.520 -0.724 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.409 5.748 -1.518 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.430 3.510 -0.945 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.045 4.322 -0.243 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.949 4.497 -3.145 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.442 3.614 -2.547 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.633 6.386 -1.771 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.920 4.209 -4.535 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -2.064 5.253 -5.385 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.102 7.721 -2.868 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.731 7.233 -4.446 1.00 0.00 H new ATOM 462 N GLY A 33 2.687 7.762 1.595 1.00 0.00 N ATOM 463 CA GLY A 33 3.382 9.008 1.860 1.00 0.00 C ATOM 464 C GLY A 33 4.761 8.789 2.449 1.00 0.00 C ATOM 465 O GLY A 33 5.713 9.484 2.093 1.00 0.00 O ATOM 0 H GLY A 33 1.770 7.681 2.034 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.472 9.574 0.933 1.00 0.00 H new ATOM 0 HA3 GLY A 33 2.789 9.612 2.546 1.00 0.00 H new ATOM 469 N ILE A 34 4.870 7.821 3.353 1.00 0.00 N ATOM 470 CA ILE A 34 6.143 7.513 3.993 1.00 0.00 C ATOM 471 C ILE A 34 7.250 7.340 2.959 1.00 0.00 C ATOM 472 O ILE A 34 8.420 7.606 3.235 1.00 0.00 O ATOM 473 CB ILE A 34 6.049 6.236 4.848 1.00 0.00 C ATOM 474 CG1 ILE A 34 5.919 5.004 3.949 1.00 0.00 C ATOM 475 CG2 ILE A 34 4.871 6.325 5.807 1.00 0.00 C ATOM 476 CD1 ILE A 34 6.161 3.699 4.675 1.00 0.00 C ATOM 0 H ILE A 34 4.092 7.237 3.659 1.00 0.00 H new ATOM 0 HA ILE A 34 6.383 8.356 4.641 1.00 0.00 H new ATOM 0 HB ILE A 34 6.963 6.141 5.435 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.921 4.987 3.511 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.627 5.089 3.125 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.818 5.415 6.404 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.002 7.184 6.465 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.948 6.440 5.239 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.053 2.869 3.977 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.169 3.695 5.090 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.436 3.592 5.482 1.00 0.00 H new ATOM 488 N HIS A 35 6.872 6.893 1.765 1.00 0.00 N ATOM 489 CA HIS A 35 7.833 6.686 0.687 1.00 0.00 C ATOM 490 C HIS A 35 8.111 7.992 -0.051 1.00 0.00 C ATOM 491 O HIS A 35 9.244 8.265 -0.448 1.00 0.00 O ATOM 492 CB HIS A 35 7.314 5.633 -0.292 1.00 0.00 C ATOM 493 CG HIS A 35 6.960 4.332 0.360 1.00 0.00 C ATOM 494 ND1 HIS A 35 7.873 3.564 1.053 1.00 0.00 N ATOM 495 CD2 HIS A 35 5.785 3.664 0.423 1.00 0.00 C ATOM 496 CE1 HIS A 35 7.274 2.480 1.513 1.00 0.00 C ATOM 497 NE2 HIS A 35 6.006 2.517 1.144 1.00 0.00 N ATOM 0 H HIS A 35 5.908 6.667 1.520 1.00 0.00 H new ATOM 0 HA HIS A 35 8.765 6.333 1.127 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.434 6.025 -0.802 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.071 5.453 -1.055 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.857 3.797 1.189 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.847 3.975 -0.013 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.741 1.697 2.092 1.00 0.00 H new ATOM 505 N THR A 36 7.068 8.796 -0.234 1.00 0.00 N ATOM 506 CA THR A 36 7.199 10.072 -0.927 1.00 0.00 C ATOM 507 C THR A 36 7.690 11.162 0.018 1.00 0.00 C ATOM 508 O THR A 36 7.219 12.298 -0.030 1.00 0.00 O ATOM 509 CB THR A 36 5.861 10.512 -1.549 1.00 0.00 C ATOM 510 OG1 THR A 36 4.845 10.566 -0.541 1.00 0.00 O ATOM 511 CG2 THR A 36 5.436 9.555 -2.653 1.00 0.00 C ATOM 0 H THR A 36 6.123 8.586 0.088 1.00 0.00 H new ATOM 0 HA THR A 36 7.931 9.927 -1.722 1.00 0.00 H new ATOM 0 HB THR A 36 5.996 11.503 -1.981 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.237 10.347 0.330 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.488 9.887 -3.077 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.197 9.539 -3.433 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.318 8.553 -2.240 1.00 0.00 H new ATOM 519 N GLY A 37 8.641 10.810 0.878 1.00 0.00 N ATOM 520 CA GLY A 37 9.181 11.771 1.822 1.00 0.00 C ATOM 521 C GLY A 37 10.689 11.677 1.946 1.00 0.00 C ATOM 522 O GLY A 37 11.419 12.414 1.284 1.00 0.00 O ATOM 0 H GLY A 37 9.047 9.876 0.938 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.907 12.778 1.507 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.728 11.609 2.800 1.00 0.00 H new ATOM 526 N GLU A 38 11.156 10.770 2.798 1.00 0.00 N ATOM 527 CA GLU A 38 12.587 10.585 3.009 1.00 0.00 C ATOM 528 C GLU A 38 13.245 9.983 1.771 1.00 0.00 C ATOM 529 O GLU A 38 12.606 9.268 0.999 1.00 0.00 O ATOM 530 CB GLU A 38 12.834 9.685 4.221 1.00 0.00 C ATOM 531 CG GLU A 38 14.307 9.474 4.532 1.00 0.00 C ATOM 532 CD GLU A 38 14.950 10.694 5.163 1.00 0.00 C ATOM 533 OE1 GLU A 38 14.346 11.269 6.093 1.00 0.00 O ATOM 534 OE2 GLU A 38 16.057 11.074 4.727 1.00 0.00 O ATOM 0 H GLU A 38 10.564 10.152 3.353 1.00 0.00 H new ATOM 0 HA GLU A 38 13.031 11.563 3.196 1.00 0.00 H new ATOM 0 HB2 GLU A 38 12.346 10.121 5.093 1.00 0.00 H new ATOM 0 HB3 GLU A 38 12.366 8.716 4.045 1.00 0.00 H new ATOM 0 HG2 GLU A 38 14.414 8.623 5.204 1.00 0.00 H new ATOM 0 HG3 GLU A 38 14.836 9.223 3.613 1.00 0.00 H new ATOM 541 N LYS A 39 14.528 10.277 1.588 1.00 0.00 N ATOM 542 CA LYS A 39 15.276 9.765 0.446 1.00 0.00 C ATOM 543 C LYS A 39 14.990 8.282 0.229 1.00 0.00 C ATOM 544 O LYS A 39 14.968 7.486 1.168 1.00 0.00 O ATOM 545 CB LYS A 39 16.776 9.981 0.654 1.00 0.00 C ATOM 546 CG LYS A 39 17.306 9.371 1.940 1.00 0.00 C ATOM 547 CD LYS A 39 18.824 9.308 1.944 1.00 0.00 C ATOM 548 CE LYS A 39 19.339 8.218 1.016 1.00 0.00 C ATOM 549 NZ LYS A 39 20.676 8.554 0.453 1.00 0.00 N ATOM 0 H LYS A 39 15.072 10.868 2.217 1.00 0.00 H new ATOM 0 HA LYS A 39 14.956 10.312 -0.441 1.00 0.00 H new ATOM 0 HB2 LYS A 39 17.317 9.554 -0.191 1.00 0.00 H new ATOM 0 HB3 LYS A 39 16.983 11.051 0.657 1.00 0.00 H new ATOM 0 HG2 LYS A 39 16.963 9.960 2.791 1.00 0.00 H new ATOM 0 HG3 LYS A 39 16.899 8.367 2.062 1.00 0.00 H new ATOM 0 HD2 LYS A 39 19.230 10.271 1.636 1.00 0.00 H new ATOM 0 HD3 LYS A 39 19.179 9.122 2.958 1.00 0.00 H new ATOM 0 HE2 LYS A 39 19.401 7.276 1.561 1.00 0.00 H new ATOM 0 HE3 LYS A 39 18.629 8.069 0.202 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 20.992 7.786 -0.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 20.612 9.439 -0.089 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 21.360 8.671 1.228 1.00 0.00 H new ATOM 563 N PRO A 40 14.768 7.901 -1.037 1.00 0.00 N ATOM 564 CA PRO A 40 14.482 6.511 -1.407 1.00 0.00 C ATOM 565 C PRO A 40 15.698 5.606 -1.244 1.00 0.00 C ATOM 566 O PRO A 40 16.839 6.064 -1.320 1.00 0.00 O ATOM 567 CB PRO A 40 14.082 6.611 -2.881 1.00 0.00 C ATOM 568 CG PRO A 40 14.753 7.847 -3.372 1.00 0.00 C ATOM 569 CD PRO A 40 14.778 8.796 -2.206 1.00 0.00 C ATOM 0 HA PRO A 40 13.713 6.070 -0.772 1.00 0.00 H new ATOM 0 HB2 PRO A 40 14.409 5.734 -3.440 1.00 0.00 H new ATOM 0 HB3 PRO A 40 13.000 6.676 -2.994 1.00 0.00 H new ATOM 0 HG2 PRO A 40 15.763 7.631 -3.721 1.00 0.00 H new ATOM 0 HG3 PRO A 40 14.211 8.277 -4.214 1.00 0.00 H new ATOM 0 HD2 PRO A 40 15.666 9.427 -2.221 1.00 0.00 H new ATOM 0 HD3 PRO A 40 13.914 9.461 -2.210 1.00 0.00 H new ATOM 577 N SER A 41 15.448 4.320 -1.022 1.00 0.00 N ATOM 578 CA SER A 41 16.523 3.351 -0.845 1.00 0.00 C ATOM 579 C SER A 41 17.250 3.100 -2.163 1.00 0.00 C ATOM 580 O SER A 41 18.479 3.084 -2.214 1.00 0.00 O ATOM 581 CB SER A 41 15.968 2.035 -0.297 1.00 0.00 C ATOM 582 OG SER A 41 15.049 1.452 -1.205 1.00 0.00 O ATOM 0 H SER A 41 14.510 3.925 -0.960 1.00 0.00 H new ATOM 0 HA SER A 41 17.235 3.762 -0.129 1.00 0.00 H new ATOM 0 HB2 SER A 41 16.787 1.341 -0.108 1.00 0.00 H new ATOM 0 HB3 SER A 41 15.476 2.214 0.659 1.00 0.00 H new ATOM 0 HG SER A 41 14.710 0.611 -0.833 1.00 0.00 H new ATOM 588 N GLY A 42 16.479 2.905 -3.229 1.00 0.00 N ATOM 589 CA GLY A 42 17.065 2.657 -4.533 1.00 0.00 C ATOM 590 C GLY A 42 16.052 2.142 -5.536 1.00 0.00 C ATOM 591 O GLY A 42 15.891 0.937 -5.726 1.00 0.00 O ATOM 0 H GLY A 42 15.459 2.914 -3.212 1.00 0.00 H new ATOM 0 HA2 GLY A 42 17.508 3.579 -4.910 1.00 0.00 H new ATOM 0 HA3 GLY A 42 17.873 1.932 -4.433 1.00 0.00 H new ATOM 595 N PRO A 43 15.346 3.071 -6.198 1.00 0.00 N ATOM 596 CA PRO A 43 14.329 2.728 -7.198 1.00 0.00 C ATOM 597 C PRO A 43 14.939 2.145 -8.468 1.00 0.00 C ATOM 598 O PRO A 43 15.724 2.803 -9.150 1.00 0.00 O ATOM 599 CB PRO A 43 13.657 4.071 -7.495 1.00 0.00 C ATOM 600 CG PRO A 43 14.691 5.092 -7.168 1.00 0.00 C ATOM 601 CD PRO A 43 15.485 4.526 -6.023 1.00 0.00 C ATOM 0 HA PRO A 43 13.642 1.963 -6.836 1.00 0.00 H new ATOM 0 HB2 PRO A 43 13.351 4.138 -8.539 1.00 0.00 H new ATOM 0 HB3 PRO A 43 12.761 4.208 -6.890 1.00 0.00 H new ATOM 0 HG2 PRO A 43 15.332 5.288 -8.028 1.00 0.00 H new ATOM 0 HG3 PRO A 43 14.230 6.040 -6.892 1.00 0.00 H new ATOM 0 HD2 PRO A 43 16.529 4.838 -6.065 1.00 0.00 H new ATOM 0 HD3 PRO A 43 15.092 4.854 -5.061 1.00 0.00 H new ATOM 609 N SER A 44 14.572 0.906 -8.780 1.00 0.00 N ATOM 610 CA SER A 44 15.085 0.233 -9.967 1.00 0.00 C ATOM 611 C SER A 44 14.486 0.834 -11.235 1.00 0.00 C ATOM 612 O SER A 44 15.208 1.326 -12.102 1.00 0.00 O ATOM 613 CB SER A 44 14.776 -1.264 -9.904 1.00 0.00 C ATOM 614 OG SER A 44 15.446 -1.879 -8.817 1.00 0.00 O ATOM 0 H SER A 44 13.921 0.348 -8.227 1.00 0.00 H new ATOM 0 HA SER A 44 16.166 0.373 -9.995 1.00 0.00 H new ATOM 0 HB2 SER A 44 13.701 -1.412 -9.803 1.00 0.00 H new ATOM 0 HB3 SER A 44 15.077 -1.740 -10.837 1.00 0.00 H new ATOM 0 HG SER A 44 15.230 -2.835 -8.798 1.00 0.00 H new ATOM 620 N SER A 45 13.162 0.791 -11.334 1.00 0.00 N ATOM 621 CA SER A 45 12.464 1.328 -12.497 1.00 0.00 C ATOM 622 C SER A 45 12.279 2.837 -12.370 1.00 0.00 C ATOM 623 O SER A 45 12.574 3.425 -11.330 1.00 0.00 O ATOM 624 CB SER A 45 11.104 0.648 -12.662 1.00 0.00 C ATOM 625 OG SER A 45 10.607 0.813 -13.978 1.00 0.00 O ATOM 0 H SER A 45 12.550 0.390 -10.623 1.00 0.00 H new ATOM 0 HA SER A 45 13.072 1.127 -13.379 1.00 0.00 H new ATOM 0 HB2 SER A 45 11.195 -0.414 -12.435 1.00 0.00 H new ATOM 0 HB3 SER A 45 10.396 1.067 -11.947 1.00 0.00 H new ATOM 0 HG SER A 45 9.738 0.368 -14.058 1.00 0.00 H new ATOM 631 N GLY A 46 11.787 3.459 -13.438 1.00 0.00 N ATOM 632 CA GLY A 46 11.571 4.894 -13.427 1.00 0.00 C ATOM 633 C GLY A 46 11.864 5.535 -14.768 1.00 0.00 C ATOM 634 O GLY A 46 11.780 6.757 -14.879 1.00 0.00 O ATOM 0 H GLY A 46 11.534 2.994 -14.310 1.00 0.00 H new ATOM 0 HA2 GLY A 46 10.538 5.101 -13.147 1.00 0.00 H new ATOM 0 HA3 GLY A 46 12.205 5.348 -12.665 1.00 0.00 H new TER 638 GLY A 46 HETATM 639 ZN ZN A 201 4.584 1.057 1.536 1.00 0.00 ZN