USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 324 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 Set 1.1: A 39 LYS NZ :NH3+ -119:sc= -0.0211 (180deg=-1.84!) USER MOD Set 1.2: A 41 SER OG : rot 51:sc= 0.766 USER MOD Single : A 1 GLY N :NH3+ -99:sc= 0.0483 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 11:sc= 0.324 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.586 USER MOD Single : A 16 ASN : amide:sc= -0.136 K(o=-0.14,f=-1.1) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= -0.0525 X(o=-0.052,f=-0.16) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 HIS : no HD1:sc= -2.6! C(o=-2.6!,f=-4!) USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=0.097) USER MOD Single : A 36 THR OG1 : rot 36:sc= 0.768 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 18.474 15.831 -9.163 1.00 0.00 N ATOM 2 CA GLY A 1 17.897 15.640 -7.845 1.00 0.00 C ATOM 3 C GLY A 1 18.395 14.377 -7.171 1.00 0.00 C ATOM 4 O GLY A 1 18.837 13.442 -7.839 1.00 0.00 O ATOM 0 H1 GLY A 1 19.264 16.505 -9.102 1.00 0.00 H new ATOM 0 H2 GLY A 1 18.823 14.920 -9.525 1.00 0.00 H new ATOM 0 H3 GLY A 1 17.749 16.205 -9.808 1.00 0.00 H new ATOM 0 HA2 GLY A 1 18.136 16.500 -7.219 1.00 0.00 H new ATOM 0 HA3 GLY A 1 16.811 15.599 -7.930 1.00 0.00 H new ATOM 8 N SER A 2 18.324 14.348 -5.844 1.00 0.00 N ATOM 9 CA SER A 2 18.777 13.192 -5.079 1.00 0.00 C ATOM 10 C SER A 2 17.662 12.158 -4.947 1.00 0.00 C ATOM 11 O SER A 2 16.865 12.206 -4.010 1.00 0.00 O ATOM 12 CB SER A 2 19.253 13.626 -3.692 1.00 0.00 C ATOM 13 OG SER A 2 20.181 12.698 -3.157 1.00 0.00 O ATOM 0 H SER A 2 17.957 15.112 -5.276 1.00 0.00 H new ATOM 0 HA SER A 2 19.610 12.736 -5.614 1.00 0.00 H new ATOM 0 HB2 SER A 2 19.715 14.611 -3.755 1.00 0.00 H new ATOM 0 HB3 SER A 2 18.398 13.717 -3.023 1.00 0.00 H new ATOM 0 HG SER A 2 20.471 12.999 -2.271 1.00 0.00 H new ATOM 19 N SER A 3 17.614 11.225 -5.892 1.00 0.00 N ATOM 20 CA SER A 3 16.595 10.182 -5.884 1.00 0.00 C ATOM 21 C SER A 3 17.117 8.908 -6.543 1.00 0.00 C ATOM 22 O SER A 3 18.241 8.870 -7.042 1.00 0.00 O ATOM 23 CB SER A 3 15.336 10.663 -6.607 1.00 0.00 C ATOM 24 OG SER A 3 14.587 11.549 -5.792 1.00 0.00 O ATOM 0 H SER A 3 18.268 11.170 -6.673 1.00 0.00 H new ATOM 0 HA SER A 3 16.347 9.959 -4.846 1.00 0.00 H new ATOM 0 HB2 SER A 3 15.614 11.164 -7.534 1.00 0.00 H new ATOM 0 HB3 SER A 3 14.720 9.806 -6.880 1.00 0.00 H new ATOM 0 HG SER A 3 15.118 11.800 -5.008 1.00 0.00 H new ATOM 30 N GLY A 4 16.291 7.866 -6.539 1.00 0.00 N ATOM 31 CA GLY A 4 16.686 6.604 -7.138 1.00 0.00 C ATOM 32 C GLY A 4 16.269 6.497 -8.591 1.00 0.00 C ATOM 33 O GLY A 4 15.087 6.609 -8.915 1.00 0.00 O ATOM 0 H GLY A 4 15.356 7.873 -6.132 1.00 0.00 H new ATOM 0 HA2 GLY A 4 17.768 6.493 -7.065 1.00 0.00 H new ATOM 0 HA3 GLY A 4 16.243 5.783 -6.574 1.00 0.00 H new ATOM 37 N SER A 5 17.243 6.281 -9.470 1.00 0.00 N ATOM 38 CA SER A 5 16.972 6.164 -10.898 1.00 0.00 C ATOM 39 C SER A 5 16.507 4.754 -11.249 1.00 0.00 C ATOM 40 O SER A 5 15.489 4.573 -11.917 1.00 0.00 O ATOM 41 CB SER A 5 18.222 6.517 -11.706 1.00 0.00 C ATOM 42 OG SER A 5 18.422 7.919 -11.750 1.00 0.00 O ATOM 0 H SER A 5 18.227 6.184 -9.218 1.00 0.00 H new ATOM 0 HA SER A 5 16.175 6.864 -11.150 1.00 0.00 H new ATOM 0 HB2 SER A 5 19.094 6.036 -11.262 1.00 0.00 H new ATOM 0 HB3 SER A 5 18.125 6.128 -12.720 1.00 0.00 H new ATOM 0 HG SER A 5 19.228 8.118 -12.271 1.00 0.00 H new ATOM 48 N SER A 6 17.260 3.758 -10.793 1.00 0.00 N ATOM 49 CA SER A 6 16.928 2.364 -11.061 1.00 0.00 C ATOM 50 C SER A 6 17.128 1.508 -9.814 1.00 0.00 C ATOM 51 O SER A 6 18.252 1.323 -9.348 1.00 0.00 O ATOM 52 CB SER A 6 17.787 1.825 -12.207 1.00 0.00 C ATOM 53 OG SER A 6 17.423 0.495 -12.534 1.00 0.00 O ATOM 0 H SER A 6 18.104 3.891 -10.236 1.00 0.00 H new ATOM 0 HA SER A 6 15.878 2.315 -11.349 1.00 0.00 H new ATOM 0 HB2 SER A 6 17.672 2.463 -13.083 1.00 0.00 H new ATOM 0 HB3 SER A 6 18.839 1.859 -11.924 1.00 0.00 H new ATOM 0 HG SER A 6 17.985 0.174 -13.270 1.00 0.00 H new ATOM 59 N GLY A 7 16.028 0.988 -9.278 1.00 0.00 N ATOM 60 CA GLY A 7 16.103 0.158 -8.090 1.00 0.00 C ATOM 61 C GLY A 7 14.746 -0.363 -7.661 1.00 0.00 C ATOM 62 O GLY A 7 14.077 0.239 -6.820 1.00 0.00 O ATOM 0 H GLY A 7 15.087 1.127 -9.645 1.00 0.00 H new ATOM 0 HA2 GLY A 7 16.769 -0.684 -8.280 1.00 0.00 H new ATOM 0 HA3 GLY A 7 16.542 0.734 -7.275 1.00 0.00 H new ATOM 66 N THR A 8 14.336 -1.488 -8.240 1.00 0.00 N ATOM 67 CA THR A 8 13.048 -2.089 -7.915 1.00 0.00 C ATOM 68 C THR A 8 13.196 -3.154 -6.834 1.00 0.00 C ATOM 69 O THR A 8 12.406 -3.211 -5.893 1.00 0.00 O ATOM 70 CB THR A 8 12.395 -2.723 -9.158 1.00 0.00 C ATOM 71 OG1 THR A 8 12.346 -1.770 -10.226 1.00 0.00 O ATOM 72 CG2 THR A 8 10.989 -3.210 -8.841 1.00 0.00 C ATOM 0 H THR A 8 14.877 -2.001 -8.936 1.00 0.00 H new ATOM 0 HA THR A 8 12.408 -1.287 -7.546 1.00 0.00 H new ATOM 0 HB THR A 8 12.999 -3.578 -9.462 1.00 0.00 H new ATOM 0 HG1 THR A 8 11.931 -2.181 -11.013 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.548 -3.654 -9.733 1.00 0.00 H new ATOM 0 HG22 THR A 8 11.033 -3.957 -8.048 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.378 -2.369 -8.514 1.00 0.00 H new ATOM 80 N GLY A 9 14.215 -3.996 -6.975 1.00 0.00 N ATOM 81 CA GLY A 9 14.448 -5.047 -6.002 1.00 0.00 C ATOM 82 C GLY A 9 14.068 -6.418 -6.527 1.00 0.00 C ATOM 83 O GLY A 9 13.799 -6.580 -7.717 1.00 0.00 O ATOM 0 H GLY A 9 14.883 -3.969 -7.745 1.00 0.00 H new ATOM 0 HA2 GLY A 9 15.501 -5.049 -5.719 1.00 0.00 H new ATOM 0 HA3 GLY A 9 13.875 -4.835 -5.099 1.00 0.00 H new ATOM 87 N GLU A 10 14.046 -7.405 -5.638 1.00 0.00 N ATOM 88 CA GLU A 10 13.698 -8.769 -6.020 1.00 0.00 C ATOM 89 C GLU A 10 12.190 -8.987 -5.943 1.00 0.00 C ATOM 90 O GLU A 10 11.724 -10.043 -5.513 1.00 0.00 O ATOM 91 CB GLU A 10 14.416 -9.774 -5.117 1.00 0.00 C ATOM 92 CG GLU A 10 14.556 -11.155 -5.735 1.00 0.00 C ATOM 93 CD GLU A 10 14.927 -12.216 -4.716 1.00 0.00 C ATOM 94 OE1 GLU A 10 14.397 -12.164 -3.586 1.00 0.00 O ATOM 95 OE2 GLU A 10 15.746 -13.097 -5.049 1.00 0.00 O ATOM 0 H GLU A 10 14.265 -7.286 -4.649 1.00 0.00 H new ATOM 0 HA GLU A 10 14.018 -8.924 -7.050 1.00 0.00 H new ATOM 0 HB2 GLU A 10 15.408 -9.390 -4.877 1.00 0.00 H new ATOM 0 HB3 GLU A 10 13.871 -9.859 -4.177 1.00 0.00 H new ATOM 0 HG2 GLU A 10 13.617 -11.431 -6.216 1.00 0.00 H new ATOM 0 HG3 GLU A 10 15.317 -11.124 -6.515 1.00 0.00 H new ATOM 102 N LYS A 11 11.430 -7.981 -6.364 1.00 0.00 N ATOM 103 CA LYS A 11 9.975 -8.061 -6.345 1.00 0.00 C ATOM 104 C LYS A 11 9.385 -7.567 -7.662 1.00 0.00 C ATOM 105 O LYS A 11 9.888 -6.629 -8.282 1.00 0.00 O ATOM 106 CB LYS A 11 9.413 -7.238 -5.182 1.00 0.00 C ATOM 107 CG LYS A 11 9.955 -7.655 -3.826 1.00 0.00 C ATOM 108 CD LYS A 11 11.286 -6.985 -3.527 1.00 0.00 C ATOM 109 CE LYS A 11 12.122 -7.814 -2.564 1.00 0.00 C ATOM 110 NZ LYS A 11 11.506 -7.881 -1.210 1.00 0.00 N ATOM 0 H LYS A 11 11.799 -7.100 -6.723 1.00 0.00 H new ATOM 0 HA LYS A 11 9.696 -9.106 -6.211 1.00 0.00 H new ATOM 0 HB2 LYS A 11 9.643 -6.185 -5.348 1.00 0.00 H new ATOM 0 HB3 LYS A 11 8.327 -7.330 -5.174 1.00 0.00 H new ATOM 0 HG2 LYS A 11 9.234 -7.397 -3.050 1.00 0.00 H new ATOM 0 HG3 LYS A 11 10.078 -8.738 -3.800 1.00 0.00 H new ATOM 0 HD2 LYS A 11 11.837 -6.838 -4.456 1.00 0.00 H new ATOM 0 HD3 LYS A 11 11.110 -5.997 -3.101 1.00 0.00 H new ATOM 0 HE2 LYS A 11 12.239 -8.823 -2.960 1.00 0.00 H new ATOM 0 HE3 LYS A 11 13.121 -7.384 -2.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 12.106 -8.455 -0.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 11.418 -6.921 -0.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 10.563 -8.315 -1.279 1.00 0.00 H new ATOM 124 N PRO A 12 8.293 -8.210 -8.101 1.00 0.00 N ATOM 125 CA PRO A 12 7.611 -7.851 -9.348 1.00 0.00 C ATOM 126 C PRO A 12 6.901 -6.505 -9.254 1.00 0.00 C ATOM 127 O PRO A 12 6.873 -5.738 -10.216 1.00 0.00 O ATOM 128 CB PRO A 12 6.595 -8.980 -9.534 1.00 0.00 C ATOM 129 CG PRO A 12 6.343 -9.494 -8.158 1.00 0.00 C ATOM 130 CD PRO A 12 7.640 -9.336 -7.414 1.00 0.00 C ATOM 0 HA PRO A 12 8.309 -7.746 -10.179 1.00 0.00 H new ATOM 0 HB2 PRO A 12 5.677 -8.615 -9.994 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.987 -9.763 -10.183 1.00 0.00 H new ATOM 0 HG2 PRO A 12 5.544 -8.934 -7.672 1.00 0.00 H new ATOM 0 HG3 PRO A 12 6.032 -10.538 -8.182 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.474 -9.121 -6.358 1.00 0.00 H new ATOM 0 HD3 PRO A 12 8.244 -10.242 -7.463 1.00 0.00 H new ATOM 138 N TYR A 13 6.328 -6.224 -8.088 1.00 0.00 N ATOM 139 CA TYR A 13 5.615 -4.971 -7.869 1.00 0.00 C ATOM 140 C TYR A 13 6.208 -4.206 -6.690 1.00 0.00 C ATOM 141 O TYR A 13 6.332 -4.741 -5.588 1.00 0.00 O ATOM 142 CB TYR A 13 4.130 -5.242 -7.621 1.00 0.00 C ATOM 143 CG TYR A 13 3.511 -6.187 -8.625 1.00 0.00 C ATOM 144 CD1 TYR A 13 3.224 -5.769 -9.919 1.00 0.00 C ATOM 145 CD2 TYR A 13 3.213 -7.500 -8.280 1.00 0.00 C ATOM 146 CE1 TYR A 13 2.657 -6.629 -10.839 1.00 0.00 C ATOM 147 CE2 TYR A 13 2.648 -8.368 -9.195 1.00 0.00 C ATOM 148 CZ TYR A 13 2.372 -7.928 -10.472 1.00 0.00 C ATOM 149 OH TYR A 13 1.808 -8.789 -11.386 1.00 0.00 O ATOM 0 H TYR A 13 6.344 -6.847 -7.281 1.00 0.00 H new ATOM 0 HA TYR A 13 5.721 -4.360 -8.765 1.00 0.00 H new ATOM 0 HB2 TYR A 13 4.007 -5.657 -6.621 1.00 0.00 H new ATOM 0 HB3 TYR A 13 3.588 -4.296 -7.643 1.00 0.00 H new ATOM 0 HD1 TYR A 13 3.448 -4.754 -10.210 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.427 -7.848 -7.280 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.438 -6.287 -11.840 1.00 0.00 H new ATOM 0 HE2 TYR A 13 2.424 -9.386 -8.911 1.00 0.00 H new ATOM 0 HH TYR A 13 1.672 -9.665 -10.969 1.00 0.00 H new ATOM 159 N ILE A 14 6.573 -2.952 -6.931 1.00 0.00 N ATOM 160 CA ILE A 14 7.151 -2.112 -5.889 1.00 0.00 C ATOM 161 C ILE A 14 6.773 -0.648 -6.090 1.00 0.00 C ATOM 162 O ILE A 14 7.000 -0.078 -7.158 1.00 0.00 O ATOM 163 CB ILE A 14 8.686 -2.234 -5.856 1.00 0.00 C ATOM 164 CG1 ILE A 14 9.099 -3.681 -5.581 1.00 0.00 C ATOM 165 CG2 ILE A 14 9.268 -1.302 -4.803 1.00 0.00 C ATOM 166 CD1 ILE A 14 8.748 -4.156 -4.188 1.00 0.00 C ATOM 0 H ILE A 14 6.479 -2.495 -7.838 1.00 0.00 H new ATOM 0 HA ILE A 14 6.746 -2.462 -4.940 1.00 0.00 H new ATOM 0 HB ILE A 14 9.080 -1.943 -6.830 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.617 -4.332 -6.310 1.00 0.00 H new ATOM 0 HG13 ILE A 14 10.175 -3.778 -5.729 1.00 0.00 H new ATOM 0 HG21 ILE A 14 10.354 -1.399 -4.791 1.00 0.00 H new ATOM 0 HG22 ILE A 14 8.998 -0.273 -5.039 1.00 0.00 H new ATOM 0 HG23 ILE A 14 8.869 -1.566 -3.823 1.00 0.00 H new ATOM 0 HD11 ILE A 14 9.070 -5.190 -4.064 1.00 0.00 H new ATOM 0 HD12 ILE A 14 9.251 -3.529 -3.452 1.00 0.00 H new ATOM 0 HD13 ILE A 14 7.670 -4.092 -4.043 1.00 0.00 H new ATOM 178 N CYS A 15 6.196 -0.045 -5.057 1.00 0.00 N ATOM 179 CA CYS A 15 5.787 1.353 -5.118 1.00 0.00 C ATOM 180 C CYS A 15 6.987 2.280 -4.944 1.00 0.00 C ATOM 181 O CYS A 15 7.861 2.031 -4.113 1.00 0.00 O ATOM 182 CB CYS A 15 4.741 1.648 -4.040 1.00 0.00 C ATOM 183 SG CYS A 15 4.003 3.309 -4.156 1.00 0.00 S ATOM 0 H CYS A 15 6.001 -0.503 -4.167 1.00 0.00 H new ATOM 0 HA CYS A 15 5.349 1.534 -6.100 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.947 0.904 -4.106 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.203 1.535 -3.059 1.00 0.00 H new ATOM 188 N ASN A 16 7.023 3.348 -5.733 1.00 0.00 N ATOM 189 CA ASN A 16 8.116 4.312 -5.667 1.00 0.00 C ATOM 190 C ASN A 16 7.712 5.537 -4.854 1.00 0.00 C ATOM 191 O ASN A 16 8.558 6.340 -4.461 1.00 0.00 O ATOM 192 CB ASN A 16 8.535 4.736 -7.076 1.00 0.00 C ATOM 193 CG ASN A 16 7.350 4.892 -8.010 1.00 0.00 C ATOM 194 OD1 ASN A 16 6.809 3.908 -8.514 1.00 0.00 O ATOM 195 ND2 ASN A 16 6.940 6.133 -8.244 1.00 0.00 N ATOM 0 H ASN A 16 6.308 3.568 -6.426 1.00 0.00 H new ATOM 0 HA ASN A 16 8.961 3.833 -5.173 1.00 0.00 H new ATOM 0 HB2 ASN A 16 9.078 5.680 -7.022 1.00 0.00 H new ATOM 0 HB3 ASN A 16 9.222 3.996 -7.486 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.147 6.300 -8.863 1.00 0.00 H new ATOM 0 HD22 ASN A 16 7.418 6.920 -7.805 1.00 0.00 H new ATOM 202 N GLU A 17 6.413 5.674 -4.604 1.00 0.00 N ATOM 203 CA GLU A 17 5.897 6.802 -3.838 1.00 0.00 C ATOM 204 C GLU A 17 6.221 6.645 -2.355 1.00 0.00 C ATOM 205 O GLU A 17 6.700 7.579 -1.710 1.00 0.00 O ATOM 206 CB GLU A 17 4.385 6.929 -4.030 1.00 0.00 C ATOM 207 CG GLU A 17 3.992 7.601 -5.335 1.00 0.00 C ATOM 208 CD GLU A 17 2.669 8.336 -5.238 1.00 0.00 C ATOM 209 OE1 GLU A 17 2.503 9.134 -4.292 1.00 0.00 O ATOM 210 OE2 GLU A 17 1.800 8.112 -6.107 1.00 0.00 O ATOM 0 H GLU A 17 5.699 5.018 -4.921 1.00 0.00 H new ATOM 0 HA GLU A 17 6.379 7.708 -4.204 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.938 5.936 -3.993 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.968 7.497 -3.198 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.773 8.303 -5.627 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.929 6.849 -6.122 1.00 0.00 H new ATOM 217 N CYS A 18 5.956 5.458 -1.819 1.00 0.00 N ATOM 218 CA CYS A 18 6.217 5.177 -0.413 1.00 0.00 C ATOM 219 C CYS A 18 7.366 4.184 -0.261 1.00 0.00 C ATOM 220 O CYS A 18 8.249 4.364 0.577 1.00 0.00 O ATOM 221 CB CYS A 18 4.959 4.626 0.261 1.00 0.00 C ATOM 222 SG CYS A 18 4.346 3.073 -0.467 1.00 0.00 S ATOM 0 H CYS A 18 5.560 4.675 -2.338 1.00 0.00 H new ATOM 0 HA CYS A 18 6.501 6.111 0.072 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.168 4.462 1.318 1.00 0.00 H new ATOM 0 HB3 CYS A 18 4.171 5.377 0.205 1.00 0.00 H new ATOM 227 N GLY A 19 7.346 3.135 -1.077 1.00 0.00 N ATOM 228 CA GLY A 19 8.390 2.129 -1.018 1.00 0.00 C ATOM 229 C GLY A 19 7.893 0.810 -0.460 1.00 0.00 C ATOM 230 O GLY A 19 8.562 0.183 0.362 1.00 0.00 O ATOM 0 H GLY A 19 6.625 2.964 -1.778 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.792 1.968 -2.018 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.209 2.496 -0.400 1.00 0.00 H new ATOM 234 N LYS A 20 6.715 0.387 -0.905 1.00 0.00 N ATOM 235 CA LYS A 20 6.127 -0.865 -0.446 1.00 0.00 C ATOM 236 C LYS A 20 6.354 -1.979 -1.464 1.00 0.00 C ATOM 237 O LYS A 20 6.869 -1.739 -2.556 1.00 0.00 O ATOM 238 CB LYS A 20 4.628 -0.687 -0.194 1.00 0.00 C ATOM 239 CG LYS A 20 4.082 -1.595 0.895 1.00 0.00 C ATOM 240 CD LYS A 20 2.810 -1.031 1.505 1.00 0.00 C ATOM 241 CE LYS A 20 1.960 -2.125 2.131 1.00 0.00 C ATOM 242 NZ LYS A 20 0.511 -1.781 2.112 1.00 0.00 N ATOM 0 H LYS A 20 6.148 0.894 -1.584 1.00 0.00 H new ATOM 0 HA LYS A 20 6.615 -1.145 0.488 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.435 0.350 0.079 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.087 -0.879 -1.121 1.00 0.00 H new ATOM 0 HG2 LYS A 20 3.881 -2.582 0.480 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.834 -1.724 1.674 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.066 -0.290 2.262 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.234 -0.516 0.736 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.118 -3.060 1.594 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.281 -2.290 3.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.035 -2.552 2.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.356 -0.902 2.646 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.199 -1.648 1.129 1.00 0.00 H new ATOM 256 N SER A 21 5.966 -3.196 -1.099 1.00 0.00 N ATOM 257 CA SER A 21 6.129 -4.347 -1.979 1.00 0.00 C ATOM 258 C SER A 21 4.864 -5.199 -2.000 1.00 0.00 C ATOM 259 O SER A 21 4.137 -5.276 -1.009 1.00 0.00 O ATOM 260 CB SER A 21 7.321 -5.194 -1.531 1.00 0.00 C ATOM 261 OG SER A 21 7.009 -5.938 -0.366 1.00 0.00 O ATOM 0 H SER A 21 5.536 -3.411 -0.199 1.00 0.00 H new ATOM 0 HA SER A 21 6.314 -3.978 -2.988 1.00 0.00 H new ATOM 0 HB2 SER A 21 7.611 -5.873 -2.333 1.00 0.00 H new ATOM 0 HB3 SER A 21 8.177 -4.548 -1.335 1.00 0.00 H new ATOM 0 HG SER A 21 7.787 -6.472 -0.101 1.00 0.00 H new ATOM 267 N PHE A 22 4.607 -5.839 -3.136 1.00 0.00 N ATOM 268 CA PHE A 22 3.429 -6.686 -3.287 1.00 0.00 C ATOM 269 C PHE A 22 3.701 -7.825 -4.265 1.00 0.00 C ATOM 270 O PHE A 22 4.469 -7.672 -5.215 1.00 0.00 O ATOM 271 CB PHE A 22 2.238 -5.857 -3.771 1.00 0.00 C ATOM 272 CG PHE A 22 2.136 -4.511 -3.111 1.00 0.00 C ATOM 273 CD1 PHE A 22 1.515 -4.374 -1.880 1.00 0.00 C ATOM 274 CD2 PHE A 22 2.662 -3.384 -3.721 1.00 0.00 C ATOM 275 CE1 PHE A 22 1.419 -3.137 -1.271 1.00 0.00 C ATOM 276 CE2 PHE A 22 2.570 -2.144 -3.117 1.00 0.00 C ATOM 277 CZ PHE A 22 1.949 -2.021 -1.889 1.00 0.00 C ATOM 0 H PHE A 22 5.198 -5.787 -3.965 1.00 0.00 H new ATOM 0 HA PHE A 22 3.193 -7.115 -2.313 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.316 -5.719 -4.849 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.319 -6.414 -3.587 1.00 0.00 H new ATOM 0 HD1 PHE A 22 1.101 -5.244 -1.391 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.150 -3.475 -4.680 1.00 0.00 H new ATOM 0 HE1 PHE A 22 0.930 -3.043 -0.313 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.983 -1.273 -3.604 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.878 -1.054 -1.413 1.00 0.00 H new ATOM 287 N ILE A 23 3.066 -8.967 -4.024 1.00 0.00 N ATOM 288 CA ILE A 23 3.239 -10.132 -4.883 1.00 0.00 C ATOM 289 C ILE A 23 2.133 -10.212 -5.930 1.00 0.00 C ATOM 290 O ILE A 23 2.281 -10.880 -6.953 1.00 0.00 O ATOM 291 CB ILE A 23 3.251 -11.438 -4.066 1.00 0.00 C ATOM 292 CG1 ILE A 23 1.976 -11.552 -3.228 1.00 0.00 C ATOM 293 CG2 ILE A 23 4.483 -11.493 -3.175 1.00 0.00 C ATOM 294 CD1 ILE A 23 1.737 -12.941 -2.677 1.00 0.00 C ATOM 0 H ILE A 23 2.428 -9.110 -3.242 1.00 0.00 H new ATOM 0 HA ILE A 23 4.201 -10.016 -5.381 1.00 0.00 H new ATOM 0 HB ILE A 23 3.287 -12.281 -4.756 1.00 0.00 H new ATOM 0 HG12 ILE A 23 2.031 -10.846 -2.400 1.00 0.00 H new ATOM 0 HG13 ILE A 23 1.122 -11.260 -3.839 1.00 0.00 H new ATOM 0 HG21 ILE A 23 4.478 -12.421 -2.604 1.00 0.00 H new ATOM 0 HG22 ILE A 23 5.381 -11.452 -3.792 1.00 0.00 H new ATOM 0 HG23 ILE A 23 4.475 -10.645 -2.490 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.816 -12.948 -2.094 1.00 0.00 H new ATOM 0 HD12 ILE A 23 1.650 -13.649 -3.501 1.00 0.00 H new ATOM 0 HD13 ILE A 23 2.573 -13.228 -2.039 1.00 0.00 H new ATOM 306 N GLN A 24 1.026 -9.525 -5.667 1.00 0.00 N ATOM 307 CA GLN A 24 -0.105 -9.517 -6.588 1.00 0.00 C ATOM 308 C GLN A 24 -0.186 -8.192 -7.339 1.00 0.00 C ATOM 309 O GLN A 24 0.158 -7.139 -6.802 1.00 0.00 O ATOM 310 CB GLN A 24 -1.409 -9.767 -5.829 1.00 0.00 C ATOM 311 CG GLN A 24 -2.595 -10.055 -6.736 1.00 0.00 C ATOM 312 CD GLN A 24 -2.485 -11.396 -7.433 1.00 0.00 C ATOM 313 OE1 GLN A 24 -2.224 -12.419 -6.799 1.00 0.00 O ATOM 314 NE2 GLN A 24 -2.684 -11.399 -8.746 1.00 0.00 N ATOM 0 H GLN A 24 0.888 -8.967 -4.824 1.00 0.00 H new ATOM 0 HA GLN A 24 0.044 -10.316 -7.314 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.269 -10.608 -5.150 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.635 -8.895 -5.215 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -3.512 -10.030 -6.147 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -2.675 -9.266 -7.484 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -2.898 -10.528 -9.231 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -2.623 -12.273 -9.269 1.00 0.00 H new ATOM 323 N LYS A 25 -0.642 -8.252 -8.586 1.00 0.00 N ATOM 324 CA LYS A 25 -0.770 -7.058 -9.412 1.00 0.00 C ATOM 325 C LYS A 25 -1.840 -6.123 -8.856 1.00 0.00 C ATOM 326 O LYS A 25 -1.666 -4.905 -8.841 1.00 0.00 O ATOM 327 CB LYS A 25 -1.113 -7.443 -10.853 1.00 0.00 C ATOM 328 CG LYS A 25 -1.052 -6.278 -11.825 1.00 0.00 C ATOM 329 CD LYS A 25 -1.527 -6.683 -13.211 1.00 0.00 C ATOM 330 CE LYS A 25 -0.428 -7.386 -13.993 1.00 0.00 C ATOM 331 NZ LYS A 25 -0.980 -8.373 -14.961 1.00 0.00 N ATOM 0 H LYS A 25 -0.929 -9.116 -9.046 1.00 0.00 H new ATOM 0 HA LYS A 25 0.186 -6.535 -9.400 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -0.425 -8.220 -11.186 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.114 -7.873 -10.877 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.668 -5.460 -11.453 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -0.029 -5.905 -11.884 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.391 -7.342 -13.123 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.855 -5.799 -13.757 1.00 0.00 H new ATOM 0 HE2 LYS A 25 0.167 -6.646 -14.528 1.00 0.00 H new ATOM 0 HE3 LYS A 25 0.243 -7.893 -13.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.199 -8.830 -15.474 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -1.527 -9.094 -14.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -1.600 -7.885 -15.638 1.00 0.00 H new ATOM 345 N SER A 26 -2.946 -6.702 -8.399 1.00 0.00 N ATOM 346 CA SER A 26 -4.045 -5.921 -7.845 1.00 0.00 C ATOM 347 C SER A 26 -3.617 -5.219 -6.559 1.00 0.00 C ATOM 348 O SER A 26 -4.022 -4.086 -6.292 1.00 0.00 O ATOM 349 CB SER A 26 -5.251 -6.821 -7.571 1.00 0.00 C ATOM 350 OG SER A 26 -4.992 -7.708 -6.496 1.00 0.00 O ATOM 0 H SER A 26 -3.104 -7.710 -8.402 1.00 0.00 H new ATOM 0 HA SER A 26 -4.325 -5.163 -8.577 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.121 -6.207 -7.339 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.494 -7.392 -8.467 1.00 0.00 H new ATOM 0 HG SER A 26 -5.779 -8.271 -6.340 1.00 0.00 H new ATOM 356 N HIS A 27 -2.797 -5.899 -5.765 1.00 0.00 N ATOM 357 CA HIS A 27 -2.313 -5.342 -4.507 1.00 0.00 C ATOM 358 C HIS A 27 -1.690 -3.966 -4.726 1.00 0.00 C ATOM 359 O HIS A 27 -1.987 -3.016 -4.001 1.00 0.00 O ATOM 360 CB HIS A 27 -1.290 -6.282 -3.868 1.00 0.00 C ATOM 361 CG HIS A 27 -1.906 -7.472 -3.199 1.00 0.00 C ATOM 362 ND1 HIS A 27 -1.226 -8.652 -2.988 1.00 0.00 N ATOM 363 CD2 HIS A 27 -3.147 -7.658 -2.692 1.00 0.00 C ATOM 364 CE1 HIS A 27 -2.022 -9.514 -2.381 1.00 0.00 C ATOM 365 NE2 HIS A 27 -3.194 -8.935 -2.189 1.00 0.00 N ATOM 0 H HIS A 27 -2.453 -6.837 -5.970 1.00 0.00 H new ATOM 0 HA HIS A 27 -3.164 -5.233 -3.835 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.596 -6.626 -4.635 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -0.706 -5.726 -3.135 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -3.951 -6.937 -2.684 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -1.759 -10.521 -2.091 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.002 -9.366 -1.740 1.00 0.00 H new ATOM 373 N LEU A 28 -0.825 -3.867 -5.730 1.00 0.00 N ATOM 374 CA LEU A 28 -0.159 -2.608 -6.044 1.00 0.00 C ATOM 375 C LEU A 28 -1.137 -1.615 -6.665 1.00 0.00 C ATOM 376 O LEU A 28 -1.435 -0.575 -6.080 1.00 0.00 O ATOM 377 CB LEU A 28 1.012 -2.851 -6.997 1.00 0.00 C ATOM 378 CG LEU A 28 1.609 -1.609 -7.659 1.00 0.00 C ATOM 379 CD1 LEU A 28 2.454 -0.828 -6.665 1.00 0.00 C ATOM 380 CD2 LEU A 28 2.436 -1.997 -8.876 1.00 0.00 C ATOM 0 H LEU A 28 -0.569 -4.643 -6.340 1.00 0.00 H new ATOM 0 HA LEU A 28 0.220 -2.184 -5.114 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.803 -3.360 -6.446 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.681 -3.532 -7.781 1.00 0.00 H new ATOM 0 HG LEU A 28 0.791 -0.970 -7.990 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.871 0.052 -7.154 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.833 -0.517 -5.825 1.00 0.00 H new ATOM 0 HD13 LEU A 28 3.265 -1.459 -6.302 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.853 -1.100 -9.334 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.247 -2.658 -8.569 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.802 -2.512 -9.598 1.00 0.00 H new ATOM 392 N ASN A 29 -1.633 -1.946 -7.852 1.00 0.00 N ATOM 393 CA ASN A 29 -2.579 -1.084 -8.552 1.00 0.00 C ATOM 394 C ASN A 29 -3.584 -0.476 -7.578 1.00 0.00 C ATOM 395 O ASN A 29 -3.965 0.687 -7.709 1.00 0.00 O ATOM 396 CB ASN A 29 -3.316 -1.874 -9.636 1.00 0.00 C ATOM 397 CG ASN A 29 -2.568 -1.880 -10.955 1.00 0.00 C ATOM 398 OD1 ASN A 29 -1.679 -2.703 -11.173 1.00 0.00 O ATOM 399 ND2 ASN A 29 -2.927 -0.960 -11.843 1.00 0.00 N ATOM 0 H ASN A 29 -1.396 -2.804 -8.350 1.00 0.00 H new ATOM 0 HA ASN A 29 -2.018 -0.275 -9.020 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -3.461 -2.900 -9.299 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.307 -1.444 -9.785 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.460 -0.916 -12.749 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -3.670 -0.298 -11.619 1.00 0.00 H new ATOM 406 N ARG A 30 -4.009 -1.271 -6.602 1.00 0.00 N ATOM 407 CA ARG A 30 -4.970 -0.812 -5.606 1.00 0.00 C ATOM 408 C ARG A 30 -4.284 0.036 -4.539 1.00 0.00 C ATOM 409 O ARG A 30 -4.719 1.149 -4.241 1.00 0.00 O ATOM 410 CB ARG A 30 -5.670 -2.006 -4.953 1.00 0.00 C ATOM 411 CG ARG A 30 -6.377 -1.660 -3.653 1.00 0.00 C ATOM 412 CD ARG A 30 -7.438 -2.692 -3.305 1.00 0.00 C ATOM 413 NE ARG A 30 -8.513 -2.726 -4.292 1.00 0.00 N ATOM 414 CZ ARG A 30 -9.317 -3.769 -4.468 1.00 0.00 C ATOM 415 NH1 ARG A 30 -9.167 -4.858 -3.727 1.00 0.00 N ATOM 416 NH2 ARG A 30 -10.273 -3.724 -5.387 1.00 0.00 N ATOM 0 H ARG A 30 -3.703 -2.236 -6.479 1.00 0.00 H new ATOM 0 HA ARG A 30 -5.714 -0.196 -6.112 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.396 -2.418 -5.653 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.934 -2.787 -4.760 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.647 -1.600 -2.845 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -6.839 -0.676 -3.739 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -6.977 -3.677 -3.237 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.854 -2.467 -2.323 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.655 -1.904 -4.879 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -8.433 -4.897 -3.020 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -9.786 -5.657 -3.864 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -10.391 -2.888 -5.959 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.890 -4.525 -5.521 1.00 0.00 H new ATOM 430 N HIS A 31 -3.210 -0.499 -3.966 1.00 0.00 N ATOM 431 CA HIS A 31 -2.464 0.209 -2.931 1.00 0.00 C ATOM 432 C HIS A 31 -2.137 1.632 -3.374 1.00 0.00 C ATOM 433 O HIS A 31 -2.279 2.580 -2.603 1.00 0.00 O ATOM 434 CB HIS A 31 -1.175 -0.543 -2.598 1.00 0.00 C ATOM 435 CG HIS A 31 -0.081 0.341 -2.085 1.00 0.00 C ATOM 436 ND1 HIS A 31 0.073 0.650 -0.750 1.00 0.00 N ATOM 437 CD2 HIS A 31 0.917 0.983 -2.736 1.00 0.00 C ATOM 438 CE1 HIS A 31 1.118 1.445 -0.602 1.00 0.00 C ATOM 439 NE2 HIS A 31 1.648 1.662 -1.792 1.00 0.00 N ATOM 0 H HIS A 31 -2.837 -1.419 -4.200 1.00 0.00 H new ATOM 0 HA HIS A 31 -3.087 0.260 -2.038 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.393 -1.308 -1.852 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.824 -1.060 -3.491 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.526 0.317 0.005 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.104 0.965 -3.800 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.478 1.849 0.333 1.00 0.00 H new ATOM 447 N ARG A 32 -1.697 1.772 -4.620 1.00 0.00 N ATOM 448 CA ARG A 32 -1.348 3.078 -5.165 1.00 0.00 C ATOM 449 C ARG A 32 -2.497 4.066 -4.987 1.00 0.00 C ATOM 450 O ARG A 32 -2.289 5.279 -4.971 1.00 0.00 O ATOM 451 CB ARG A 32 -0.989 2.957 -6.647 1.00 0.00 C ATOM 452 CG ARG A 32 0.336 2.256 -6.898 1.00 0.00 C ATOM 453 CD ARG A 32 0.661 2.195 -8.382 1.00 0.00 C ATOM 454 NE ARG A 32 1.259 3.437 -8.864 1.00 0.00 N ATOM 455 CZ ARG A 32 2.491 3.828 -8.554 1.00 0.00 C ATOM 456 NH1 ARG A 32 3.250 3.077 -7.768 1.00 0.00 N ATOM 457 NH2 ARG A 32 2.965 4.971 -9.031 1.00 0.00 N ATOM 0 H ARG A 32 -1.574 0.997 -5.271 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.482 3.452 -4.619 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -1.781 2.412 -7.161 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -0.951 3.954 -7.086 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.133 2.782 -6.371 1.00 0.00 H new ATOM 0 HG3 ARG A 32 0.297 1.246 -6.491 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.345 1.367 -8.569 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.250 1.989 -8.944 1.00 0.00 H new ATOM 0 HE ARG A 32 0.701 4.037 -9.471 1.00 0.00 H new ATOM 0 HH11 ARG A 32 2.889 2.197 -7.400 1.00 0.00 H new ATOM 0 HH12 ARG A 32 4.195 3.379 -7.532 1.00 0.00 H new ATOM 0 HH21 ARG A 32 2.384 5.551 -9.636 1.00 0.00 H new ATOM 0 HH22 ARG A 32 3.911 5.270 -8.792 1.00 0.00 H new ATOM 471 N ARG A 33 -3.709 3.538 -4.856 1.00 0.00 N ATOM 472 CA ARG A 33 -4.892 4.373 -4.682 1.00 0.00 C ATOM 473 C ARG A 33 -4.660 5.425 -3.601 1.00 0.00 C ATOM 474 O ARG A 33 -4.974 6.601 -3.788 1.00 0.00 O ATOM 475 CB ARG A 33 -6.102 3.511 -4.318 1.00 0.00 C ATOM 476 CG ARG A 33 -6.079 3.001 -2.886 1.00 0.00 C ATOM 477 CD ARG A 33 -7.097 1.892 -2.673 1.00 0.00 C ATOM 478 NE ARG A 33 -8.392 2.413 -2.245 1.00 0.00 N ATOM 479 CZ ARG A 33 -9.508 1.693 -2.239 1.00 0.00 C ATOM 480 NH1 ARG A 33 -9.488 0.428 -2.636 1.00 0.00 N ATOM 481 NH2 ARG A 33 -10.649 2.238 -1.834 1.00 0.00 N ATOM 0 H ARG A 33 -3.898 2.536 -4.867 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.088 4.883 -5.625 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -7.011 4.092 -4.473 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -6.148 2.660 -4.997 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.082 2.632 -2.646 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -6.287 3.824 -2.202 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.220 1.330 -3.599 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.722 1.194 -1.925 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.442 3.383 -1.934 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -8.614 0.005 -2.947 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.347 -0.122 -2.630 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -10.669 3.211 -1.527 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -11.506 1.684 -1.830 1.00 0.00 H new ATOM 495 N ILE A 34 -4.109 4.994 -2.471 1.00 0.00 N ATOM 496 CA ILE A 34 -3.835 5.898 -1.362 1.00 0.00 C ATOM 497 C ILE A 34 -3.109 7.151 -1.840 1.00 0.00 C ATOM 498 O ILE A 34 -3.346 8.250 -1.337 1.00 0.00 O ATOM 499 CB ILE A 34 -2.988 5.213 -0.273 1.00 0.00 C ATOM 500 CG1 ILE A 34 -1.516 5.178 -0.686 1.00 0.00 C ATOM 501 CG2 ILE A 34 -3.504 3.806 -0.009 1.00 0.00 C ATOM 502 CD1 ILE A 34 -0.621 4.489 0.320 1.00 0.00 C ATOM 0 H ILE A 34 -3.844 4.024 -2.300 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.800 6.178 -0.939 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.072 5.789 0.648 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -1.429 4.669 -1.646 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -1.164 6.199 -0.833 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -2.896 3.334 0.763 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.540 3.855 0.325 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.446 3.219 -0.926 1.00 0.00 H new ATOM 0 HD11 ILE A 34 0.408 4.502 -0.039 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -0.678 5.011 1.275 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.947 3.457 0.450 1.00 0.00 H new ATOM 514 N HIS A 35 -2.223 6.979 -2.816 1.00 0.00 N ATOM 515 CA HIS A 35 -1.463 8.096 -3.365 1.00 0.00 C ATOM 516 C HIS A 35 -2.305 8.888 -4.362 1.00 0.00 C ATOM 517 O HIS A 35 -2.721 10.014 -4.084 1.00 0.00 O ATOM 518 CB HIS A 35 -0.190 7.591 -4.044 1.00 0.00 C ATOM 519 CG HIS A 35 0.644 6.706 -3.169 1.00 0.00 C ATOM 520 ND1 HIS A 35 0.985 7.033 -1.874 1.00 0.00 N ATOM 521 CD2 HIS A 35 1.204 5.497 -3.410 1.00 0.00 C ATOM 522 CE1 HIS A 35 1.720 6.065 -1.356 1.00 0.00 C ATOM 523 NE2 HIS A 35 1.867 5.121 -2.268 1.00 0.00 N ATOM 0 H HIS A 35 -2.014 6.077 -3.243 1.00 0.00 H new ATOM 0 HA HIS A 35 -1.189 8.756 -2.542 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -0.462 7.044 -4.947 1.00 0.00 H new ATOM 0 HB3 HIS A 35 0.409 8.446 -4.358 1.00 0.00 H new ATOM 0 HD1 HIS A 35 0.712 7.889 -1.391 1.00 0.00 H new ATOM 0 HD2 HIS A 35 1.141 4.933 -4.329 1.00 0.00 H new ATOM 0 HE1 HIS A 35 2.131 6.048 -0.357 1.00 0.00 H new ATOM 531 N THR A 36 -2.553 8.293 -5.525 1.00 0.00 N ATOM 532 CA THR A 36 -3.342 8.942 -6.563 1.00 0.00 C ATOM 533 C THR A 36 -4.668 9.450 -6.008 1.00 0.00 C ATOM 534 O THR A 36 -5.548 8.664 -5.659 1.00 0.00 O ATOM 535 CB THR A 36 -3.623 7.985 -7.737 1.00 0.00 C ATOM 536 OG1 THR A 36 -4.362 6.849 -7.276 1.00 0.00 O ATOM 537 CG2 THR A 36 -2.324 7.524 -8.381 1.00 0.00 C ATOM 0 H THR A 36 -2.218 7.362 -5.771 1.00 0.00 H new ATOM 0 HA THR A 36 -2.755 9.786 -6.925 1.00 0.00 H new ATOM 0 HB THR A 36 -4.210 8.521 -8.483 1.00 0.00 H new ATOM 0 HG1 THR A 36 -4.992 7.129 -6.580 1.00 0.00 H new ATOM 0 HG21 THR A 36 -2.547 6.849 -9.207 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.777 8.389 -8.756 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.716 7.003 -7.641 1.00 0.00 H new ATOM 545 N GLY A 37 -4.805 10.770 -5.931 1.00 0.00 N ATOM 546 CA GLY A 37 -6.028 11.360 -5.418 1.00 0.00 C ATOM 547 C GLY A 37 -6.674 12.309 -6.408 1.00 0.00 C ATOM 548 O GLY A 37 -6.094 13.336 -6.762 1.00 0.00 O ATOM 0 H GLY A 37 -4.091 11.441 -6.215 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.733 10.567 -5.167 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.809 11.897 -4.495 1.00 0.00 H new ATOM 552 N GLU A 38 -7.876 11.965 -6.858 1.00 0.00 N ATOM 553 CA GLU A 38 -8.599 12.794 -7.816 1.00 0.00 C ATOM 554 C GLU A 38 -8.515 14.268 -7.431 1.00 0.00 C ATOM 555 O GLU A 38 -9.256 14.740 -6.568 1.00 0.00 O ATOM 556 CB GLU A 38 -10.064 12.359 -7.897 1.00 0.00 C ATOM 557 CG GLU A 38 -10.256 10.976 -8.496 1.00 0.00 C ATOM 558 CD GLU A 38 -11.598 10.819 -9.184 1.00 0.00 C ATOM 559 OE1 GLU A 38 -12.548 11.532 -8.798 1.00 0.00 O ATOM 560 OE2 GLU A 38 -11.698 9.985 -10.107 1.00 0.00 O ATOM 0 H GLU A 38 -8.370 11.119 -6.575 1.00 0.00 H new ATOM 0 HA GLU A 38 -8.135 12.664 -8.794 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -10.495 12.375 -6.896 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -10.617 13.084 -8.494 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -9.459 10.781 -9.214 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -10.166 10.228 -7.709 1.00 0.00 H new ATOM 567 N LYS A 39 -7.608 14.992 -8.079 1.00 0.00 N ATOM 568 CA LYS A 39 -7.426 16.413 -7.807 1.00 0.00 C ATOM 569 C LYS A 39 -8.163 17.263 -8.837 1.00 0.00 C ATOM 570 O LYS A 39 -8.190 16.952 -10.028 1.00 0.00 O ATOM 571 CB LYS A 39 -5.938 16.767 -7.809 1.00 0.00 C ATOM 572 CG LYS A 39 -5.584 17.916 -6.880 1.00 0.00 C ATOM 573 CD LYS A 39 -4.103 17.923 -6.541 1.00 0.00 C ATOM 574 CE LYS A 39 -3.631 19.311 -6.136 1.00 0.00 C ATOM 575 NZ LYS A 39 -3.215 20.121 -7.315 1.00 0.00 N ATOM 0 H LYS A 39 -6.987 14.618 -8.797 1.00 0.00 H new ATOM 0 HA LYS A 39 -7.842 16.625 -6.822 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -5.364 15.887 -7.520 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -5.636 17.025 -8.824 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -5.855 18.862 -7.350 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -6.168 17.837 -5.963 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -3.911 17.221 -5.730 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -3.530 17.579 -7.402 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -4.432 19.826 -5.605 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -2.795 19.222 -5.443 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -2.211 20.378 -7.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -3.352 19.566 -8.184 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -3.791 20.986 -7.363 1.00 0.00 H new ATOM 589 N PRO A 40 -8.775 18.362 -8.371 1.00 0.00 N ATOM 590 CA PRO A 40 -9.521 19.280 -9.237 1.00 0.00 C ATOM 591 C PRO A 40 -8.609 20.065 -10.172 1.00 0.00 C ATOM 592 O PRO A 40 -9.068 20.917 -10.932 1.00 0.00 O ATOM 593 CB PRO A 40 -10.209 20.222 -8.245 1.00 0.00 C ATOM 594 CG PRO A 40 -9.349 20.185 -7.029 1.00 0.00 C ATOM 595 CD PRO A 40 -8.784 18.793 -6.963 1.00 0.00 C ATOM 0 HA PRO A 40 -10.212 18.751 -9.893 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -10.284 21.233 -8.646 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -11.223 19.891 -8.023 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -8.553 20.927 -7.092 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -9.928 20.414 -6.134 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -7.782 18.786 -6.534 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -9.399 18.138 -6.346 1.00 0.00 H new ATOM 603 N SER A 41 -7.313 19.772 -10.112 1.00 0.00 N ATOM 604 CA SER A 41 -6.336 20.454 -10.952 1.00 0.00 C ATOM 605 C SER A 41 -6.391 19.930 -12.384 1.00 0.00 C ATOM 606 O SER A 41 -5.394 19.444 -12.918 1.00 0.00 O ATOM 607 CB SER A 41 -4.927 20.270 -10.384 1.00 0.00 C ATOM 608 OG SER A 41 -4.493 18.929 -10.521 1.00 0.00 O ATOM 0 H SER A 41 -6.916 19.067 -9.491 1.00 0.00 H new ATOM 0 HA SER A 41 -6.581 21.516 -10.962 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.234 20.934 -10.900 1.00 0.00 H new ATOM 0 HB3 SER A 41 -4.916 20.553 -9.332 1.00 0.00 H new ATOM 0 HG SER A 41 -4.617 18.638 -11.449 1.00 0.00 H new ATOM 614 N GLY A 42 -7.564 20.032 -13.001 1.00 0.00 N ATOM 615 CA GLY A 42 -7.729 19.565 -14.365 1.00 0.00 C ATOM 616 C GLY A 42 -6.988 18.269 -14.627 1.00 0.00 C ATOM 617 O GLY A 42 -6.675 17.511 -13.709 1.00 0.00 O ATOM 0 H GLY A 42 -8.404 20.430 -12.580 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -8.790 19.422 -14.571 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -7.371 20.330 -15.054 1.00 0.00 H new ATOM 621 N PRO A 43 -6.699 17.997 -15.908 1.00 0.00 N ATOM 622 CA PRO A 43 -5.988 16.782 -16.318 1.00 0.00 C ATOM 623 C PRO A 43 -4.525 16.793 -15.888 1.00 0.00 C ATOM 624 O PRO A 43 -4.052 17.757 -15.286 1.00 0.00 O ATOM 625 CB PRO A 43 -6.096 16.807 -17.845 1.00 0.00 C ATOM 626 CG PRO A 43 -6.266 18.246 -18.190 1.00 0.00 C ATOM 627 CD PRO A 43 -7.042 18.855 -17.055 1.00 0.00 C ATOM 0 HA PRO A 43 -6.412 15.888 -15.861 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -5.203 16.391 -18.312 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -6.943 16.214 -18.192 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -5.299 18.736 -18.309 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.800 18.361 -19.133 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -6.754 19.892 -16.882 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -8.114 18.851 -17.253 1.00 0.00 H new ATOM 635 N SER A 44 -3.813 15.715 -16.199 1.00 0.00 N ATOM 636 CA SER A 44 -2.404 15.599 -15.841 1.00 0.00 C ATOM 637 C SER A 44 -1.526 16.336 -16.848 1.00 0.00 C ATOM 638 O SER A 44 -1.908 16.523 -18.003 1.00 0.00 O ATOM 639 CB SER A 44 -1.994 14.127 -15.770 1.00 0.00 C ATOM 640 OG SER A 44 -2.656 13.464 -14.707 1.00 0.00 O ATOM 0 H SER A 44 -4.189 14.909 -16.698 1.00 0.00 H new ATOM 0 HA SER A 44 -2.264 16.055 -14.861 1.00 0.00 H new ATOM 0 HB2 SER A 44 -2.230 13.635 -16.713 1.00 0.00 H new ATOM 0 HB3 SER A 44 -0.915 14.053 -15.633 1.00 0.00 H new ATOM 0 HG SER A 44 -2.378 12.524 -14.684 1.00 0.00 H new ATOM 646 N SER A 45 -0.345 16.751 -16.400 1.00 0.00 N ATOM 647 CA SER A 45 0.588 17.471 -17.260 1.00 0.00 C ATOM 648 C SER A 45 1.874 16.674 -17.452 1.00 0.00 C ATOM 649 O SER A 45 2.673 16.531 -16.528 1.00 0.00 O ATOM 650 CB SER A 45 0.909 18.843 -16.663 1.00 0.00 C ATOM 651 OG SER A 45 -0.210 19.709 -16.745 1.00 0.00 O ATOM 0 H SER A 45 -0.012 16.601 -15.448 1.00 0.00 H new ATOM 0 HA SER A 45 0.117 17.607 -18.233 1.00 0.00 H new ATOM 0 HB2 SER A 45 1.209 18.729 -15.621 1.00 0.00 H new ATOM 0 HB3 SER A 45 1.754 19.284 -17.191 1.00 0.00 H new ATOM 0 HG SER A 45 0.020 20.578 -16.356 1.00 0.00 H new ATOM 657 N GLY A 46 2.067 16.157 -18.662 1.00 0.00 N ATOM 658 CA GLY A 46 3.257 15.380 -18.956 1.00 0.00 C ATOM 659 C GLY A 46 3.045 13.893 -18.749 1.00 0.00 C ATOM 660 O GLY A 46 3.993 13.198 -18.385 1.00 0.00 O ATOM 0 H GLY A 46 1.420 16.263 -19.444 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.559 15.561 -19.988 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.075 15.719 -18.320 1.00 0.00 H new TER 664 GLY A 46 HETATM 665 ZN ZN A 201 2.735 3.352 -2.135 1.00 0.00 ZN