USER MOD reduce.3.24.130724 H: found=0, std=0, add=306, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 303 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+ -159:sc= -0.421 (180deg=-1.24) USER MOD Set 1.2: A 41 SER OG : rot -57:sc= 0.0639 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 54:sc= 0.412 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 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 ASN :FLIP amide:sc= -0.119 F(o=-1.7!,f=-0.12) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS :FLIP no HD1:sc= -0.557 F(o=-2,f=-0.56) USER MOD Single : A 20 LYS NZ :NH3+ -160:sc= -0.0434 (180deg=-0.307) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -160:sc= -0.0432 (180deg=-0.326) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.0158 K(o=-0.016,f=-3.1!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 34 THR OG1 : rot -73:sc= 0.702 USER MOD Single : A 44 SER OG : rot 180:sc= -0.0596 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.272 -25.348 -14.126 1.00 0.00 N ATOM 2 CA GLY A 1 2.069 -24.005 -13.617 1.00 0.00 C ATOM 3 C GLY A 1 2.567 -23.842 -12.194 1.00 0.00 C ATOM 4 O GLY A 1 1.776 -23.647 -11.271 1.00 0.00 O ATOM 0 H1 GLY A 1 1.915 -25.407 -15.101 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.287 -25.574 -14.114 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.759 -26.027 -13.528 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.584 -23.294 -14.263 1.00 0.00 H new ATOM 0 HA3 GLY A 1 1.007 -23.761 -13.657 1.00 0.00 H new ATOM 8 N SER A 2 3.881 -23.924 -12.016 1.00 0.00 N ATOM 9 CA SER A 2 4.483 -23.790 -10.694 1.00 0.00 C ATOM 10 C SER A 2 5.555 -22.704 -10.693 1.00 0.00 C ATOM 11 O SER A 2 6.745 -22.992 -10.817 1.00 0.00 O ATOM 12 CB SER A 2 5.090 -25.122 -10.250 1.00 0.00 C ATOM 13 OG SER A 2 5.988 -25.624 -11.224 1.00 0.00 O ATOM 0 H SER A 2 4.550 -24.083 -12.770 1.00 0.00 H new ATOM 0 HA SER A 2 3.700 -23.504 -9.992 1.00 0.00 H new ATOM 0 HB2 SER A 2 5.613 -24.989 -9.303 1.00 0.00 H new ATOM 0 HB3 SER A 2 4.295 -25.847 -10.076 1.00 0.00 H new ATOM 0 HG SER A 2 6.656 -24.939 -11.437 1.00 0.00 H new ATOM 19 N SER A 3 5.123 -21.455 -10.552 1.00 0.00 N ATOM 20 CA SER A 3 6.044 -20.325 -10.538 1.00 0.00 C ATOM 21 C SER A 3 5.603 -19.277 -9.520 1.00 0.00 C ATOM 22 O SER A 3 4.450 -19.259 -9.092 1.00 0.00 O ATOM 23 CB SER A 3 6.132 -19.695 -11.930 1.00 0.00 C ATOM 24 OG SER A 3 4.929 -19.025 -12.264 1.00 0.00 O ATOM 0 H SER A 3 4.141 -21.200 -10.446 1.00 0.00 H new ATOM 0 HA SER A 3 7.029 -20.694 -10.250 1.00 0.00 H new ATOM 0 HB2 SER A 3 6.964 -18.992 -11.962 1.00 0.00 H new ATOM 0 HB3 SER A 3 6.339 -20.468 -12.670 1.00 0.00 H new ATOM 0 HG SER A 3 5.012 -18.630 -13.157 1.00 0.00 H new ATOM 30 N GLY A 4 6.531 -18.405 -9.138 1.00 0.00 N ATOM 31 CA GLY A 4 6.220 -17.366 -8.173 1.00 0.00 C ATOM 32 C GLY A 4 6.462 -15.975 -8.723 1.00 0.00 C ATOM 33 O GLY A 4 6.846 -15.815 -9.881 1.00 0.00 O ATOM 0 H GLY A 4 7.492 -18.399 -9.479 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.177 -17.457 -7.869 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.827 -17.511 -7.279 1.00 0.00 H new ATOM 37 N SER A 5 6.234 -14.964 -7.890 1.00 0.00 N ATOM 38 CA SER A 5 6.424 -13.577 -8.301 1.00 0.00 C ATOM 39 C SER A 5 7.523 -12.913 -7.477 1.00 0.00 C ATOM 40 O SER A 5 7.585 -13.075 -6.259 1.00 0.00 O ATOM 41 CB SER A 5 5.117 -12.796 -8.154 1.00 0.00 C ATOM 42 OG SER A 5 4.714 -12.727 -6.797 1.00 0.00 O ATOM 0 H SER A 5 5.918 -15.079 -6.927 1.00 0.00 H new ATOM 0 HA SER A 5 6.726 -13.571 -9.348 1.00 0.00 H new ATOM 0 HB2 SER A 5 5.245 -11.789 -8.550 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.336 -13.274 -8.745 1.00 0.00 H new ATOM 0 HG SER A 5 3.877 -12.221 -6.730 1.00 0.00 H new ATOM 48 N SER A 6 8.388 -12.163 -8.152 1.00 0.00 N ATOM 49 CA SER A 6 9.487 -11.476 -7.485 1.00 0.00 C ATOM 50 C SER A 6 9.175 -9.993 -7.310 1.00 0.00 C ATOM 51 O SER A 6 8.637 -9.350 -8.210 1.00 0.00 O ATOM 52 CB SER A 6 10.782 -11.645 -8.282 1.00 0.00 C ATOM 53 OG SER A 6 11.848 -10.930 -7.682 1.00 0.00 O ATOM 0 H SER A 6 8.349 -12.016 -9.161 1.00 0.00 H new ATOM 0 HA SER A 6 9.615 -11.922 -6.499 1.00 0.00 H new ATOM 0 HB2 SER A 6 11.039 -12.702 -8.344 1.00 0.00 H new ATOM 0 HB3 SER A 6 10.633 -11.293 -9.303 1.00 0.00 H new ATOM 0 HG SER A 6 12.664 -11.056 -8.210 1.00 0.00 H new ATOM 59 N GLY A 7 9.517 -9.456 -6.142 1.00 0.00 N ATOM 60 CA GLY A 7 9.265 -8.053 -5.868 1.00 0.00 C ATOM 61 C GLY A 7 9.825 -7.143 -6.944 1.00 0.00 C ATOM 62 O GLY A 7 10.715 -7.535 -7.699 1.00 0.00 O ATOM 0 H GLY A 7 9.964 -9.968 -5.381 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.191 -7.890 -5.781 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.706 -7.789 -4.907 1.00 0.00 H new ATOM 66 N THR A 8 9.301 -5.923 -7.016 1.00 0.00 N ATOM 67 CA THR A 8 9.751 -4.956 -8.009 1.00 0.00 C ATOM 68 C THR A 8 10.117 -3.628 -7.356 1.00 0.00 C ATOM 69 O THR A 8 9.257 -2.932 -6.818 1.00 0.00 O ATOM 70 CB THR A 8 8.674 -4.708 -9.082 1.00 0.00 C ATOM 71 OG1 THR A 8 9.140 -3.743 -10.031 1.00 0.00 O ATOM 72 CG2 THR A 8 7.381 -4.220 -8.447 1.00 0.00 C ATOM 0 H THR A 8 8.565 -5.582 -6.398 1.00 0.00 H new ATOM 0 HA THR A 8 10.635 -5.380 -8.485 1.00 0.00 H new ATOM 0 HB THR A 8 8.477 -5.651 -9.592 1.00 0.00 H new ATOM 0 HG1 THR A 8 8.450 -3.593 -10.710 1.00 0.00 H new ATOM 0 HG21 THR A 8 6.635 -4.052 -9.224 1.00 0.00 H new ATOM 0 HG22 THR A 8 7.013 -4.971 -7.747 1.00 0.00 H new ATOM 0 HG23 THR A 8 7.567 -3.288 -7.914 1.00 0.00 H new ATOM 80 N GLY A 9 11.400 -3.281 -7.409 1.00 0.00 N ATOM 81 CA GLY A 9 11.856 -2.036 -6.819 1.00 0.00 C ATOM 82 C GLY A 9 12.416 -2.227 -5.423 1.00 0.00 C ATOM 83 O GLY A 9 12.732 -3.347 -5.023 1.00 0.00 O ATOM 0 H GLY A 9 12.131 -3.840 -7.850 1.00 0.00 H new ATOM 0 HA2 GLY A 9 12.621 -1.594 -7.457 1.00 0.00 H new ATOM 0 HA3 GLY A 9 11.026 -1.330 -6.781 1.00 0.00 H new ATOM 87 N GLU A 10 12.541 -1.130 -4.682 1.00 0.00 N ATOM 88 CA GLU A 10 13.070 -1.183 -3.324 1.00 0.00 C ATOM 89 C GLU A 10 12.094 -0.552 -2.336 1.00 0.00 C ATOM 90 O GLU A 10 12.191 0.633 -2.021 1.00 0.00 O ATOM 91 CB GLU A 10 14.420 -0.467 -3.251 1.00 0.00 C ATOM 92 CG GLU A 10 15.477 -1.066 -4.165 1.00 0.00 C ATOM 93 CD GLU A 10 16.196 -2.241 -3.534 1.00 0.00 C ATOM 94 OE1 GLU A 10 15.608 -2.891 -2.645 1.00 0.00 O ATOM 95 OE2 GLU A 10 17.350 -2.512 -3.930 1.00 0.00 O ATOM 0 H GLU A 10 12.284 -0.195 -4.999 1.00 0.00 H new ATOM 0 HA GLU A 10 13.207 -2.230 -3.055 1.00 0.00 H new ATOM 0 HB2 GLU A 10 14.280 0.582 -3.510 1.00 0.00 H new ATOM 0 HB3 GLU A 10 14.782 -0.496 -2.223 1.00 0.00 H new ATOM 0 HG2 GLU A 10 15.008 -1.389 -5.094 1.00 0.00 H new ATOM 0 HG3 GLU A 10 16.204 -0.297 -4.426 1.00 0.00 H new ATOM 102 N ASN A 11 11.152 -1.354 -1.849 1.00 0.00 N ATOM 103 CA ASN A 11 10.157 -0.875 -0.897 1.00 0.00 C ATOM 104 C ASN A 11 10.147 -1.739 0.361 1.00 0.00 C ATOM 105 O ASN A 11 9.409 -2.719 0.465 1.00 0.00 O ATOM 106 CB ASN A 11 8.768 -0.872 -1.538 1.00 0.00 C ATOM 107 CG ASN A 11 8.665 0.108 -2.691 1.00 0.00 C ATOM 108 OD1 ASN A 11 8.947 1.376 -2.416 1.00 0.00 O flip ATOM 109 ND2 ASN A 11 8.336 -0.272 -3.815 1.00 0.00 N flip ATOM 0 H ASN A 11 11.057 -2.339 -2.098 1.00 0.00 H new ATOM 0 HA ASN A 11 10.422 0.144 -0.614 1.00 0.00 H new ATOM 0 HB2 ASN A 11 8.534 -1.875 -1.895 1.00 0.00 H new ATOM 0 HB3 ASN A 11 8.023 -0.620 -0.783 1.00 0.00 H new ATOM 0 HD21 ASN A 11 8.128 -1.257 -3.980 1.00 0.00 H new ATOM 0 HD22 ASN A 11 8.271 0.398 -4.581 1.00 0.00 H new ATOM 116 N PRO A 12 10.986 -1.368 1.340 1.00 0.00 N ATOM 117 CA PRO A 12 11.092 -2.095 2.608 1.00 0.00 C ATOM 118 C PRO A 12 9.850 -1.929 3.477 1.00 0.00 C ATOM 119 O PRO A 12 9.737 -2.542 4.539 1.00 0.00 O ATOM 120 CB PRO A 12 12.306 -1.453 3.284 1.00 0.00 C ATOM 121 CG PRO A 12 12.387 -0.085 2.699 1.00 0.00 C ATOM 122 CD PRO A 12 11.895 -0.211 1.283 1.00 0.00 C ATOM 0 HA PRO A 12 11.190 -3.170 2.455 1.00 0.00 H new ATOM 0 HB2 PRO A 12 12.182 -1.414 4.366 1.00 0.00 H new ATOM 0 HB3 PRO A 12 13.215 -2.022 3.088 1.00 0.00 H new ATOM 0 HG2 PRO A 12 11.775 0.618 3.264 1.00 0.00 H new ATOM 0 HG3 PRO A 12 13.410 0.291 2.725 1.00 0.00 H new ATOM 0 HD2 PRO A 12 11.378 0.691 0.955 1.00 0.00 H new ATOM 0 HD3 PRO A 12 12.716 -0.379 0.586 1.00 0.00 H new ATOM 130 N TYR A 13 8.920 -1.098 3.019 1.00 0.00 N ATOM 131 CA TYR A 13 7.686 -0.851 3.755 1.00 0.00 C ATOM 132 C TYR A 13 6.467 -1.204 2.909 1.00 0.00 C ATOM 133 O TYR A 13 6.104 -0.472 1.989 1.00 0.00 O ATOM 134 CB TYR A 13 7.613 0.613 4.191 1.00 0.00 C ATOM 135 CG TYR A 13 8.865 1.103 4.883 1.00 0.00 C ATOM 136 CD1 TYR A 13 9.054 0.900 6.245 1.00 0.00 C ATOM 137 CD2 TYR A 13 9.857 1.770 4.176 1.00 0.00 C ATOM 138 CE1 TYR A 13 10.196 1.346 6.881 1.00 0.00 C ATOM 139 CE2 TYR A 13 11.003 2.218 4.804 1.00 0.00 C ATOM 140 CZ TYR A 13 11.168 2.004 6.157 1.00 0.00 C ATOM 141 OH TYR A 13 12.307 2.450 6.787 1.00 0.00 O ATOM 0 H TYR A 13 8.998 -0.584 2.141 1.00 0.00 H new ATOM 0 HA TYR A 13 7.687 -1.487 4.640 1.00 0.00 H new ATOM 0 HB2 TYR A 13 7.425 1.235 3.316 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.763 0.741 4.862 1.00 0.00 H new ATOM 0 HD1 TYR A 13 8.295 0.385 6.815 1.00 0.00 H new ATOM 0 HD2 TYR A 13 9.730 1.941 3.117 1.00 0.00 H new ATOM 0 HE1 TYR A 13 10.327 1.180 7.940 1.00 0.00 H new ATOM 0 HE2 TYR A 13 11.766 2.733 4.239 1.00 0.00 H new ATOM 0 HH TYR A 13 12.890 2.891 6.135 1.00 0.00 H new ATOM 151 N GLU A 14 5.838 -2.331 3.230 1.00 0.00 N ATOM 152 CA GLU A 14 4.659 -2.781 2.499 1.00 0.00 C ATOM 153 C GLU A 14 3.439 -2.832 3.414 1.00 0.00 C ATOM 154 O GLU A 14 3.552 -3.136 4.602 1.00 0.00 O ATOM 155 CB GLU A 14 4.908 -4.161 1.885 1.00 0.00 C ATOM 156 CG GLU A 14 5.478 -4.107 0.478 1.00 0.00 C ATOM 157 CD GLU A 14 6.364 -5.296 0.161 1.00 0.00 C ATOM 158 OE1 GLU A 14 6.921 -5.889 1.109 1.00 0.00 O ATOM 159 OE2 GLU A 14 6.501 -5.633 -1.033 1.00 0.00 O ATOM 0 H GLU A 14 6.125 -2.948 3.990 1.00 0.00 H new ATOM 0 HA GLU A 14 4.463 -2.066 1.700 1.00 0.00 H new ATOM 0 HB2 GLU A 14 5.594 -4.716 2.525 1.00 0.00 H new ATOM 0 HB3 GLU A 14 3.970 -4.716 1.867 1.00 0.00 H new ATOM 0 HG2 GLU A 14 4.659 -4.067 -0.240 1.00 0.00 H new ATOM 0 HG3 GLU A 14 6.052 -3.188 0.358 1.00 0.00 H new ATOM 166 N CYS A 15 2.273 -2.532 2.852 1.00 0.00 N ATOM 167 CA CYS A 15 1.031 -2.541 3.615 1.00 0.00 C ATOM 168 C CYS A 15 0.486 -3.960 3.750 1.00 0.00 C ATOM 169 O CYS A 15 0.060 -4.569 2.768 1.00 0.00 O ATOM 170 CB CYS A 15 -0.012 -1.645 2.943 1.00 0.00 C ATOM 171 SG CYS A 15 -1.463 -1.284 3.984 1.00 0.00 S ATOM 0 H CYS A 15 2.162 -2.279 1.870 1.00 0.00 H new ATOM 0 HA CYS A 15 1.244 -2.155 4.612 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.461 -0.705 2.659 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.348 -2.124 2.023 1.00 0.00 H new ATOM 176 N HIS A 16 0.505 -4.482 4.973 1.00 0.00 N ATOM 177 CA HIS A 16 0.012 -5.829 5.237 1.00 0.00 C ATOM 178 C HIS A 16 -1.509 -5.881 5.134 1.00 0.00 C ATOM 179 O HIS A 16 -2.110 -6.950 5.235 1.00 0.00 O ATOM 180 CB HIS A 16 0.457 -6.295 6.623 1.00 0.00 C ATOM 181 CG HIS A 16 -0.036 -5.421 7.736 1.00 0.00 C ATOM 182 ND1 HIS A 16 -1.264 -4.907 7.980 1.00 0.00 N flip ATOM 183 CD2 HIS A 16 0.774 -4.977 8.760 1.00 0.00 C flip ATOM 184 CE1 HIS A 16 -1.175 -4.171 9.136 1.00 0.00 C flip ATOM 185 NE2 HIS A 16 0.065 -4.230 9.587 1.00 0.00 N flip ATOM 0 H HIS A 16 0.856 -3.993 5.796 1.00 0.00 H new ATOM 0 HA HIS A 16 0.432 -6.497 4.485 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.102 -7.312 6.787 1.00 0.00 H new ATOM 0 HB3 HIS A 16 1.546 -6.329 6.654 1.00 0.00 H new ATOM 0 HD2 HIS A 16 1.824 -5.205 8.869 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -1.987 -3.632 9.601 1.00 0.00 H new ATOM 0 HE2 HIS A 16 0.415 -3.776 10.430 1.00 0.00 H new ATOM 193 N GLU A 17 -2.124 -4.720 4.933 1.00 0.00 N ATOM 194 CA GLU A 17 -3.575 -4.635 4.818 1.00 0.00 C ATOM 195 C GLU A 17 -4.031 -4.988 3.405 1.00 0.00 C ATOM 196 O GLU A 17 -4.940 -5.797 3.218 1.00 0.00 O ATOM 197 CB GLU A 17 -4.057 -3.229 5.184 1.00 0.00 C ATOM 198 CG GLU A 17 -3.572 -2.755 6.544 1.00 0.00 C ATOM 199 CD GLU A 17 -4.482 -1.707 7.155 1.00 0.00 C ATOM 200 OE1 GLU A 17 -5.577 -2.074 7.627 1.00 0.00 O ATOM 201 OE2 GLU A 17 -4.097 -0.518 7.160 1.00 0.00 O ATOM 0 H GLU A 17 -1.641 -3.826 4.846 1.00 0.00 H new ATOM 0 HA GLU A 17 -4.011 -5.353 5.512 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -3.718 -2.528 4.422 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -5.147 -3.212 5.170 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -3.503 -3.608 7.219 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.567 -2.345 6.445 1.00 0.00 H new ATOM 208 N CYS A 18 -3.394 -4.375 2.414 1.00 0.00 N ATOM 209 CA CYS A 18 -3.732 -4.623 1.017 1.00 0.00 C ATOM 210 C CYS A 18 -2.556 -5.249 0.275 1.00 0.00 C ATOM 211 O CYS A 18 -2.724 -6.200 -0.488 1.00 0.00 O ATOM 212 CB CYS A 18 -4.146 -3.319 0.332 1.00 0.00 C ATOM 213 SG CYS A 18 -2.843 -2.045 0.311 1.00 0.00 S ATOM 0 H CYS A 18 -2.640 -3.702 2.552 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.568 -5.322 0.990 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -4.442 -3.538 -0.694 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -5.024 -2.918 0.838 1.00 0.00 H new ATOM 218 N GLY A 19 -1.362 -4.710 0.505 1.00 0.00 N ATOM 219 CA GLY A 19 -0.175 -5.228 -0.149 1.00 0.00 C ATOM 220 C GLY A 19 0.592 -4.154 -0.894 1.00 0.00 C ATOM 221 O GLY A 19 1.359 -4.451 -1.810 1.00 0.00 O ATOM 0 H GLY A 19 -1.196 -3.924 1.133 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.476 -5.685 0.596 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -0.462 -6.015 -0.846 1.00 0.00 H new ATOM 225 N LYS A 20 0.386 -2.902 -0.502 1.00 0.00 N ATOM 226 CA LYS A 20 1.063 -1.778 -1.139 1.00 0.00 C ATOM 227 C LYS A 20 2.534 -1.731 -0.737 1.00 0.00 C ATOM 228 O LYS A 20 2.976 -2.490 0.125 1.00 0.00 O ATOM 229 CB LYS A 20 0.378 -0.463 -0.762 1.00 0.00 C ATOM 230 CG LYS A 20 0.774 0.705 -1.648 1.00 0.00 C ATOM 231 CD LYS A 20 -0.287 1.792 -1.647 1.00 0.00 C ATOM 232 CE LYS A 20 -1.394 1.492 -2.645 1.00 0.00 C ATOM 233 NZ LYS A 20 -0.920 1.611 -4.052 1.00 0.00 N ATOM 0 H LYS A 20 -0.245 -2.639 0.255 1.00 0.00 H new ATOM 0 HA LYS A 20 1.003 -1.915 -2.219 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -0.702 -0.598 -0.814 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.619 -0.221 0.273 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.721 1.120 -1.303 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.933 0.352 -2.667 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.712 1.886 -0.648 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.172 2.750 -1.889 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.774 0.485 -2.474 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -2.225 2.178 -2.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.736 1.737 -4.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.286 2.431 -4.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.406 0.747 -4.319 1.00 0.00 H new ATOM 247 N ALA A 21 3.286 -0.834 -1.366 1.00 0.00 N ATOM 248 CA ALA A 21 4.705 -0.686 -1.070 1.00 0.00 C ATOM 249 C ALA A 21 5.108 0.785 -1.033 1.00 0.00 C ATOM 250 O ALA A 21 4.600 1.598 -1.806 1.00 0.00 O ATOM 251 CB ALA A 21 5.539 -1.437 -2.098 1.00 0.00 C ATOM 0 H ALA A 21 2.936 -0.199 -2.084 1.00 0.00 H new ATOM 0 HA ALA A 21 4.892 -1.112 -0.084 1.00 0.00 H new ATOM 0 HB1 ALA A 21 6.597 -1.318 -1.865 1.00 0.00 H new ATOM 0 HB2 ALA A 21 5.279 -2.495 -2.075 1.00 0.00 H new ATOM 0 HB3 ALA A 21 5.339 -1.036 -3.092 1.00 0.00 H new ATOM 257 N PHE A 22 6.022 1.120 -0.129 1.00 0.00 N ATOM 258 CA PHE A 22 6.491 2.494 0.010 1.00 0.00 C ATOM 259 C PHE A 22 7.997 2.533 0.253 1.00 0.00 C ATOM 260 O PHE A 22 8.590 1.551 0.702 1.00 0.00 O ATOM 261 CB PHE A 22 5.760 3.192 1.158 1.00 0.00 C ATOM 262 CG PHE A 22 4.266 3.051 1.091 1.00 0.00 C ATOM 263 CD1 PHE A 22 3.658 1.839 1.377 1.00 0.00 C ATOM 264 CD2 PHE A 22 3.470 4.130 0.742 1.00 0.00 C ATOM 265 CE1 PHE A 22 2.283 1.706 1.315 1.00 0.00 C ATOM 266 CE2 PHE A 22 2.095 4.003 0.678 1.00 0.00 C ATOM 267 CZ PHE A 22 1.501 2.790 0.966 1.00 0.00 C ATOM 0 H PHE A 22 6.453 0.460 0.518 1.00 0.00 H new ATOM 0 HA PHE A 22 6.277 3.020 -0.921 1.00 0.00 H new ATOM 0 HB2 PHE A 22 6.113 2.784 2.105 1.00 0.00 H new ATOM 0 HB3 PHE A 22 6.018 4.251 1.152 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.265 0.989 1.651 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.929 5.081 0.517 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.821 0.756 1.539 1.00 0.00 H new ATOM 0 HE2 PHE A 22 1.486 4.851 0.403 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.427 2.689 0.918 1.00 0.00 H new ATOM 277 N SER A 23 8.610 3.673 -0.045 1.00 0.00 N ATOM 278 CA SER A 23 10.047 3.840 0.137 1.00 0.00 C ATOM 279 C SER A 23 10.393 3.997 1.614 1.00 0.00 C ATOM 280 O SER A 23 11.263 3.300 2.137 1.00 0.00 O ATOM 281 CB SER A 23 10.545 5.055 -0.648 1.00 0.00 C ATOM 282 OG SER A 23 11.888 4.878 -1.065 1.00 0.00 O ATOM 0 H SER A 23 8.134 4.496 -0.414 1.00 0.00 H new ATOM 0 HA SER A 23 10.542 2.945 -0.241 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.909 5.215 -1.519 1.00 0.00 H new ATOM 0 HB3 SER A 23 10.468 5.949 -0.028 1.00 0.00 H new ATOM 0 HG SER A 23 12.182 5.667 -1.566 1.00 0.00 H new ATOM 288 N ARG A 24 9.706 4.918 2.281 1.00 0.00 N ATOM 289 CA ARG A 24 9.940 5.169 3.698 1.00 0.00 C ATOM 290 C ARG A 24 8.826 4.567 4.549 1.00 0.00 C ATOM 291 O ARG A 24 7.786 4.158 4.031 1.00 0.00 O ATOM 292 CB ARG A 24 10.042 6.672 3.962 1.00 0.00 C ATOM 293 CG ARG A 24 10.768 7.435 2.866 1.00 0.00 C ATOM 294 CD ARG A 24 11.414 8.703 3.403 1.00 0.00 C ATOM 295 NE ARG A 24 12.618 9.061 2.659 1.00 0.00 N ATOM 296 CZ ARG A 24 13.598 9.804 3.161 1.00 0.00 C ATOM 297 NH1 ARG A 24 13.516 10.265 4.402 1.00 0.00 N ATOM 298 NH2 ARG A 24 14.663 10.087 2.422 1.00 0.00 N ATOM 0 H ARG A 24 8.983 5.503 1.863 1.00 0.00 H new ATOM 0 HA ARG A 24 10.881 4.694 3.974 1.00 0.00 H new ATOM 0 HB2 ARG A 24 9.038 7.082 4.074 1.00 0.00 H new ATOM 0 HB3 ARG A 24 10.559 6.832 4.908 1.00 0.00 H new ATOM 0 HG2 ARG A 24 11.532 6.797 2.421 1.00 0.00 H new ATOM 0 HG3 ARG A 24 10.065 7.691 2.073 1.00 0.00 H new ATOM 0 HD2 ARG A 24 10.699 9.524 3.352 1.00 0.00 H new ATOM 0 HD3 ARG A 24 11.665 8.564 4.455 1.00 0.00 H new ATOM 0 HE ARG A 24 12.712 8.722 1.702 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.699 10.049 4.973 1.00 0.00 H new ATOM 0 HH12 ARG A 24 14.270 10.835 4.785 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.730 9.734 1.467 1.00 0.00 H new ATOM 0 HH22 ARG A 24 15.415 10.658 2.808 1.00 0.00 H new ATOM 312 N LYS A 25 9.050 4.514 5.857 1.00 0.00 N ATOM 313 CA LYS A 25 8.066 3.962 6.781 1.00 0.00 C ATOM 314 C LYS A 25 6.804 4.819 6.807 1.00 0.00 C ATOM 315 O LYS A 25 5.694 4.313 6.643 1.00 0.00 O ATOM 316 CB LYS A 25 8.657 3.863 8.189 1.00 0.00 C ATOM 317 CG LYS A 25 7.671 3.358 9.228 1.00 0.00 C ATOM 318 CD LYS A 25 7.631 1.839 9.267 1.00 0.00 C ATOM 319 CE LYS A 25 6.902 1.332 10.501 1.00 0.00 C ATOM 320 NZ LYS A 25 7.650 1.637 11.752 1.00 0.00 N ATOM 0 H LYS A 25 9.905 4.847 6.302 1.00 0.00 H new ATOM 0 HA LYS A 25 7.799 2.963 6.435 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.520 3.198 8.166 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.020 4.845 8.492 1.00 0.00 H new ATOM 0 HG2 LYS A 25 7.948 3.741 10.210 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.676 3.743 9.005 1.00 0.00 H new ATOM 0 HD2 LYS A 25 7.136 1.464 8.371 1.00 0.00 H new ATOM 0 HD3 LYS A 25 8.648 1.447 9.257 1.00 0.00 H new ATOM 0 HE2 LYS A 25 5.912 1.786 10.550 1.00 0.00 H new ATOM 0 HE3 LYS A 25 6.755 0.255 10.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.324 1.008 12.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.667 1.490 11.593 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 7.482 2.627 12.024 1.00 0.00 H new ATOM 334 N TYR A 26 6.982 6.119 7.014 1.00 0.00 N ATOM 335 CA TYR A 26 5.858 7.046 7.062 1.00 0.00 C ATOM 336 C TYR A 26 5.024 6.959 5.787 1.00 0.00 C ATOM 337 O TYR A 26 3.796 7.014 5.832 1.00 0.00 O ATOM 338 CB TYR A 26 6.358 8.478 7.261 1.00 0.00 C ATOM 339 CG TYR A 26 6.542 9.240 5.968 1.00 0.00 C ATOM 340 CD1 TYR A 26 7.660 9.034 5.170 1.00 0.00 C ATOM 341 CD2 TYR A 26 5.597 10.167 5.544 1.00 0.00 C ATOM 342 CE1 TYR A 26 7.832 9.729 3.988 1.00 0.00 C ATOM 343 CE2 TYR A 26 5.760 10.865 4.363 1.00 0.00 C ATOM 344 CZ TYR A 26 6.879 10.642 3.589 1.00 0.00 C ATOM 345 OH TYR A 26 7.046 11.336 2.412 1.00 0.00 O ATOM 0 H TYR A 26 7.894 6.555 7.151 1.00 0.00 H new ATOM 0 HA TYR A 26 5.227 6.768 7.906 1.00 0.00 H new ATOM 0 HB2 TYR A 26 5.651 9.016 7.893 1.00 0.00 H new ATOM 0 HB3 TYR A 26 7.307 8.451 7.796 1.00 0.00 H new ATOM 0 HD1 TYR A 26 8.408 8.318 5.479 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.720 10.345 6.148 1.00 0.00 H new ATOM 0 HE1 TYR A 26 8.708 9.558 3.380 1.00 0.00 H new ATOM 0 HE2 TYR A 26 5.015 11.581 4.048 1.00 0.00 H new ATOM 0 HH TYR A 26 6.285 11.938 2.277 1.00 0.00 H new ATOM 355 N GLN A 27 5.703 6.822 4.653 1.00 0.00 N ATOM 356 CA GLN A 27 5.026 6.727 3.365 1.00 0.00 C ATOM 357 C GLN A 27 3.956 5.641 3.391 1.00 0.00 C ATOM 358 O GLN A 27 2.963 5.715 2.666 1.00 0.00 O ATOM 359 CB GLN A 27 6.037 6.438 2.254 1.00 0.00 C ATOM 360 CG GLN A 27 6.942 7.616 1.933 1.00 0.00 C ATOM 361 CD GLN A 27 7.640 7.469 0.595 1.00 0.00 C ATOM 362 OE1 GLN A 27 7.450 6.478 -0.111 1.00 0.00 O ATOM 363 NE2 GLN A 27 8.453 8.457 0.239 1.00 0.00 N ATOM 0 H GLN A 27 6.720 6.774 4.600 1.00 0.00 H new ATOM 0 HA GLN A 27 4.542 7.683 3.166 1.00 0.00 H new ATOM 0 HB2 GLN A 27 6.652 5.587 2.547 1.00 0.00 H new ATOM 0 HB3 GLN A 27 5.499 6.147 1.352 1.00 0.00 H new ATOM 0 HG2 GLN A 27 6.352 8.533 1.932 1.00 0.00 H new ATOM 0 HG3 GLN A 27 7.690 7.719 2.719 1.00 0.00 H new ATOM 0 HE21 GLN A 27 8.581 9.260 0.855 1.00 0.00 H new ATOM 0 HE22 GLN A 27 8.950 8.413 -0.651 1.00 0.00 H new ATOM 372 N LEU A 28 4.165 4.632 4.230 1.00 0.00 N ATOM 373 CA LEU A 28 3.219 3.528 4.350 1.00 0.00 C ATOM 374 C LEU A 28 2.128 3.856 5.364 1.00 0.00 C ATOM 375 O LEU A 28 0.942 3.647 5.104 1.00 0.00 O ATOM 376 CB LEU A 28 3.947 2.248 4.763 1.00 0.00 C ATOM 377 CG LEU A 28 3.091 1.176 5.438 1.00 0.00 C ATOM 378 CD1 LEU A 28 1.864 0.865 4.595 1.00 0.00 C ATOM 379 CD2 LEU A 28 3.908 -0.085 5.681 1.00 0.00 C ATOM 0 H LEU A 28 4.981 4.556 4.837 1.00 0.00 H new ATOM 0 HA LEU A 28 2.752 3.374 3.377 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.406 1.812 3.875 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.757 2.517 5.441 1.00 0.00 H new ATOM 0 HG LEU A 28 2.757 1.559 6.402 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.266 0.100 5.091 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.268 1.769 4.473 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.178 0.503 3.616 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.282 -0.837 6.162 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.273 -0.471 4.729 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.755 0.149 6.326 1.00 0.00 H new ATOM 391 N ILE A 29 2.535 4.371 6.519 1.00 0.00 N ATOM 392 CA ILE A 29 1.592 4.731 7.570 1.00 0.00 C ATOM 393 C ILE A 29 0.476 5.618 7.028 1.00 0.00 C ATOM 394 O ILE A 29 -0.705 5.353 7.251 1.00 0.00 O ATOM 395 CB ILE A 29 2.294 5.459 8.732 1.00 0.00 C ATOM 396 CG1 ILE A 29 3.025 4.455 9.625 1.00 0.00 C ATOM 397 CG2 ILE A 29 1.285 6.259 9.542 1.00 0.00 C ATOM 398 CD1 ILE A 29 4.296 3.913 9.009 1.00 0.00 C ATOM 0 H ILE A 29 3.512 4.548 6.751 1.00 0.00 H new ATOM 0 HA ILE A 29 1.164 3.800 7.942 1.00 0.00 H new ATOM 0 HB ILE A 29 3.028 6.150 8.317 1.00 0.00 H new ATOM 0 HG12 ILE A 29 3.266 4.933 10.574 1.00 0.00 H new ATOM 0 HG13 ILE A 29 2.356 3.624 9.848 1.00 0.00 H new ATOM 0 HG21 ILE A 29 1.796 6.768 10.359 1.00 0.00 H new ATOM 0 HG22 ILE A 29 0.805 6.997 8.899 1.00 0.00 H new ATOM 0 HG23 ILE A 29 0.530 5.586 9.949 1.00 0.00 H new ATOM 0 HD11 ILE A 29 4.762 3.207 9.697 1.00 0.00 H new ATOM 0 HD12 ILE A 29 4.059 3.406 8.074 1.00 0.00 H new ATOM 0 HD13 ILE A 29 4.984 4.735 8.812 1.00 0.00 H new ATOM 410 N SER A 30 0.860 6.671 6.315 1.00 0.00 N ATOM 411 CA SER A 30 -0.108 7.600 5.742 1.00 0.00 C ATOM 412 C SER A 30 -1.169 6.852 4.940 1.00 0.00 C ATOM 413 O SER A 30 -2.338 7.238 4.925 1.00 0.00 O ATOM 414 CB SER A 30 0.600 8.619 4.846 1.00 0.00 C ATOM 415 OG SER A 30 -0.141 9.824 4.762 1.00 0.00 O ATOM 0 H SER A 30 1.834 6.903 6.120 1.00 0.00 H new ATOM 0 HA SER A 30 -0.599 8.126 6.561 1.00 0.00 H new ATOM 0 HB2 SER A 30 1.595 8.826 5.241 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.734 8.200 3.849 1.00 0.00 H new ATOM 0 HG SER A 30 0.332 10.460 4.185 1.00 0.00 H new ATOM 421 N HIS A 31 -0.752 5.780 4.274 1.00 0.00 N ATOM 422 CA HIS A 31 -1.666 4.977 3.470 1.00 0.00 C ATOM 423 C HIS A 31 -2.615 4.179 4.360 1.00 0.00 C ATOM 424 O HIS A 31 -3.826 4.167 4.136 1.00 0.00 O ATOM 425 CB HIS A 31 -0.882 4.028 2.562 1.00 0.00 C ATOM 426 CG HIS A 31 -1.734 2.985 1.908 1.00 0.00 C ATOM 427 ND1 HIS A 31 -2.521 3.240 0.805 1.00 0.00 N ATOM 428 CD2 HIS A 31 -1.917 1.677 2.205 1.00 0.00 C ATOM 429 CE1 HIS A 31 -3.154 2.134 0.453 1.00 0.00 C ATOM 430 NE2 HIS A 31 -2.804 1.171 1.287 1.00 0.00 N ATOM 0 H HIS A 31 0.212 5.448 4.275 1.00 0.00 H new ATOM 0 HA HIS A 31 -2.257 5.654 2.853 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -0.378 4.610 1.790 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.106 3.536 3.148 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -2.602 4.141 0.334 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -1.452 1.133 3.014 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -3.840 2.035 -0.375 1.00 0.00 H new ATOM 438 N GLN A 32 -2.057 3.516 5.367 1.00 0.00 N ATOM 439 CA GLN A 32 -2.855 2.715 6.289 1.00 0.00 C ATOM 440 C GLN A 32 -4.032 3.520 6.829 1.00 0.00 C ATOM 441 O GLN A 32 -5.079 2.961 7.159 1.00 0.00 O ATOM 442 CB GLN A 32 -1.988 2.217 7.446 1.00 0.00 C ATOM 443 CG GLN A 32 -0.766 1.432 6.997 1.00 0.00 C ATOM 444 CD GLN A 32 -0.179 0.581 8.106 1.00 0.00 C ATOM 445 OE1 GLN A 32 0.322 1.100 9.104 1.00 0.00 O ATOM 446 NE2 GLN A 32 -0.238 -0.735 7.937 1.00 0.00 N ATOM 0 H GLN A 32 -1.057 3.517 5.566 1.00 0.00 H new ATOM 0 HA GLN A 32 -3.246 1.857 5.742 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -1.663 3.072 8.039 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -2.594 1.588 8.098 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -1.038 0.791 6.158 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.006 2.125 6.635 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.662 -1.122 7.094 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.141 -1.358 8.650 1.00 0.00 H new ATOM 455 N ARG A 33 -3.854 4.834 6.918 1.00 0.00 N ATOM 456 CA ARG A 33 -4.902 5.714 7.421 1.00 0.00 C ATOM 457 C ARG A 33 -6.229 5.434 6.722 1.00 0.00 C ATOM 458 O ARG A 33 -7.293 5.486 7.340 1.00 0.00 O ATOM 459 CB ARG A 33 -4.507 7.178 7.220 1.00 0.00 C ATOM 460 CG ARG A 33 -3.146 7.527 7.801 1.00 0.00 C ATOM 461 CD ARG A 33 -3.145 7.424 9.318 1.00 0.00 C ATOM 462 NE ARG A 33 -3.544 8.677 9.952 1.00 0.00 N ATOM 463 CZ ARG A 33 -3.214 9.010 11.195 1.00 0.00 C ATOM 464 NH1 ARG A 33 -2.483 8.186 11.934 1.00 0.00 N ATOM 465 NH2 ARG A 33 -3.615 10.169 11.702 1.00 0.00 N ATOM 0 H ARG A 33 -2.994 5.312 6.648 1.00 0.00 H new ATOM 0 HA ARG A 33 -5.024 5.520 8.487 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.506 7.402 6.153 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.263 7.816 7.679 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -2.391 6.857 7.389 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -2.871 8.539 7.504 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -3.823 6.629 9.628 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -2.149 7.145 9.662 1.00 0.00 H new ATOM 0 HE ARG A 33 -4.107 9.333 9.411 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.173 7.294 11.548 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.231 8.444 12.888 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.177 10.805 11.137 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.361 10.423 12.657 1.00 0.00 H new ATOM 479 N THR A 34 -6.159 5.138 5.427 1.00 0.00 N ATOM 480 CA THR A 34 -7.354 4.851 4.644 1.00 0.00 C ATOM 481 C THR A 34 -8.058 3.599 5.152 1.00 0.00 C ATOM 482 O THR A 34 -9.287 3.514 5.134 1.00 0.00 O ATOM 483 CB THR A 34 -7.017 4.667 3.152 1.00 0.00 C ATOM 484 OG1 THR A 34 -6.348 3.417 2.952 1.00 0.00 O ATOM 485 CG2 THR A 34 -6.138 5.804 2.651 1.00 0.00 C ATOM 0 H THR A 34 -5.287 5.091 4.899 1.00 0.00 H new ATOM 0 HA THR A 34 -8.018 5.708 4.756 1.00 0.00 H new ATOM 0 HB THR A 34 -7.950 4.674 2.588 1.00 0.00 H new ATOM 0 HG1 THR A 34 -5.435 3.475 3.303 1.00 0.00 H new ATOM 0 HG21 THR A 34 -5.913 5.652 1.595 1.00 0.00 H new ATOM 0 HG22 THR A 34 -6.661 6.752 2.778 1.00 0.00 H new ATOM 0 HG23 THR A 34 -5.209 5.824 3.220 1.00 0.00 H new ATOM 493 N HIS A 35 -7.273 2.627 5.607 1.00 0.00 N ATOM 494 CA HIS A 35 -7.823 1.378 6.122 1.00 0.00 C ATOM 495 C HIS A 35 -8.488 1.596 7.478 1.00 0.00 C ATOM 496 O HIS A 35 -9.603 1.133 7.715 1.00 0.00 O ATOM 497 CB HIS A 35 -6.722 0.324 6.244 1.00 0.00 C ATOM 498 CG HIS A 35 -6.313 -0.270 4.932 1.00 0.00 C ATOM 499 ND1 HIS A 35 -7.107 -1.145 4.222 1.00 0.00 N ATOM 500 CD2 HIS A 35 -5.187 -0.108 4.199 1.00 0.00 C ATOM 501 CE1 HIS A 35 -6.486 -1.498 3.111 1.00 0.00 C ATOM 502 NE2 HIS A 35 -5.319 -0.882 3.073 1.00 0.00 N ATOM 0 H HIS A 35 -6.255 2.680 5.629 1.00 0.00 H new ATOM 0 HA HIS A 35 -8.578 1.024 5.420 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -5.850 0.775 6.717 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -7.065 -0.473 6.903 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -8.030 -1.469 4.510 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -4.342 0.514 4.453 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -6.868 -2.175 2.361 1.00 0.00 H new ATOM 510 N ALA A 36 -7.795 2.304 8.365 1.00 0.00 N ATOM 511 CA ALA A 36 -8.319 2.583 9.696 1.00 0.00 C ATOM 512 C ALA A 36 -9.810 2.897 9.644 1.00 0.00 C ATOM 513 O ALA A 36 -10.317 3.387 8.636 1.00 0.00 O ATOM 514 CB ALA A 36 -7.556 3.737 10.331 1.00 0.00 C ATOM 0 H ALA A 36 -6.870 2.694 8.185 1.00 0.00 H new ATOM 0 HA ALA A 36 -8.184 1.691 10.308 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -7.957 3.935 11.325 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -6.501 3.475 10.411 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -7.663 4.628 9.712 1.00 0.00 H new ATOM 520 N GLY A 37 -10.509 2.611 10.738 1.00 0.00 N ATOM 521 CA GLY A 37 -11.936 2.869 10.796 1.00 0.00 C ATOM 522 C GLY A 37 -12.761 1.611 10.603 1.00 0.00 C ATOM 523 O GLY A 37 -13.605 1.282 11.434 1.00 0.00 O ATOM 0 H GLY A 37 -10.112 2.205 11.586 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -12.182 3.317 11.759 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -12.202 3.596 10.029 1.00 0.00 H new ATOM 527 N GLU A 38 -12.516 0.909 9.501 1.00 0.00 N ATOM 528 CA GLU A 38 -13.245 -0.318 9.201 1.00 0.00 C ATOM 529 C GLU A 38 -12.810 -1.450 10.127 1.00 0.00 C ATOM 530 O GLU A 38 -11.772 -2.078 9.914 1.00 0.00 O ATOM 531 CB GLU A 38 -13.025 -0.724 7.742 1.00 0.00 C ATOM 532 CG GLU A 38 -13.552 0.291 6.742 1.00 0.00 C ATOM 533 CD GLU A 38 -13.696 -0.286 5.347 1.00 0.00 C ATOM 534 OE1 GLU A 38 -12.981 -1.259 5.029 1.00 0.00 O ATOM 535 OE2 GLU A 38 -14.526 0.236 4.572 1.00 0.00 O ATOM 0 H GLU A 38 -11.820 1.168 8.802 1.00 0.00 H new ATOM 0 HA GLU A 38 -14.306 -0.128 9.362 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -11.958 -0.870 7.571 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -13.511 -1.683 7.563 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -14.520 0.660 7.080 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -12.878 1.147 6.709 1.00 0.00 H new ATOM 542 N LYS A 39 -13.610 -1.705 11.156 1.00 0.00 N ATOM 543 CA LYS A 39 -13.310 -2.761 12.116 1.00 0.00 C ATOM 544 C LYS A 39 -12.735 -3.988 11.413 1.00 0.00 C ATOM 545 O LYS A 39 -13.344 -4.556 10.507 1.00 0.00 O ATOM 546 CB LYS A 39 -14.572 -3.149 12.890 1.00 0.00 C ATOM 547 CG LYS A 39 -14.366 -4.312 13.846 1.00 0.00 C ATOM 548 CD LYS A 39 -14.673 -5.642 13.179 1.00 0.00 C ATOM 549 CE LYS A 39 -16.171 -5.889 13.090 1.00 0.00 C ATOM 550 NZ LYS A 39 -16.530 -6.695 11.891 1.00 0.00 N ATOM 0 H LYS A 39 -14.472 -1.194 11.347 1.00 0.00 H new ATOM 0 HA LYS A 39 -12.565 -2.381 12.815 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -14.923 -2.284 13.453 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -15.358 -3.408 12.181 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -13.336 -4.312 14.204 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -15.007 -4.185 14.719 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -14.241 -5.657 12.178 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -14.203 -6.449 13.741 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -16.508 -6.405 13.989 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -16.695 -4.934 13.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -17.534 -6.549 11.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -15.945 -6.397 11.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -16.362 -7.703 12.087 1.00 0.00 H new ATOM 564 N PRO A 40 -11.535 -4.407 11.841 1.00 0.00 N ATOM 565 CA PRO A 40 -10.854 -5.572 11.268 1.00 0.00 C ATOM 566 C PRO A 40 -11.548 -6.882 11.622 1.00 0.00 C ATOM 567 O PRO A 40 -11.729 -7.751 10.768 1.00 0.00 O ATOM 568 CB PRO A 40 -9.462 -5.515 11.902 1.00 0.00 C ATOM 569 CG PRO A 40 -9.657 -4.775 13.180 1.00 0.00 C ATOM 570 CD PRO A 40 -10.752 -3.778 12.918 1.00 0.00 C ATOM 0 HA PRO A 40 -10.843 -5.543 10.178 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -9.067 -6.515 12.080 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -8.752 -5.003 11.253 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -9.933 -5.455 13.986 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -8.738 -4.274 13.485 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -11.358 -3.604 13.807 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -10.351 -2.812 12.612 1.00 0.00 H new ATOM 578 N SER A 41 -11.935 -7.019 12.886 1.00 0.00 N ATOM 579 CA SER A 41 -12.607 -8.226 13.354 1.00 0.00 C ATOM 580 C SER A 41 -11.616 -9.376 13.502 1.00 0.00 C ATOM 581 O SER A 41 -11.898 -10.508 13.110 1.00 0.00 O ATOM 582 CB SER A 41 -13.724 -8.621 12.386 1.00 0.00 C ATOM 583 OG SER A 41 -14.629 -9.526 12.994 1.00 0.00 O ATOM 0 H SER A 41 -11.795 -6.309 13.605 1.00 0.00 H new ATOM 0 HA SER A 41 -13.041 -8.015 14.331 1.00 0.00 H new ATOM 0 HB2 SER A 41 -14.260 -7.729 12.061 1.00 0.00 H new ATOM 0 HB3 SER A 41 -13.293 -9.077 11.495 1.00 0.00 H new ATOM 0 HG SER A 41 -14.142 -10.319 13.301 1.00 0.00 H new ATOM 589 N GLY A 42 -10.452 -9.078 14.071 1.00 0.00 N ATOM 590 CA GLY A 42 -9.435 -10.096 14.261 1.00 0.00 C ATOM 591 C GLY A 42 -8.635 -10.358 13.001 1.00 0.00 C ATOM 592 O GLY A 42 -9.175 -10.409 11.895 1.00 0.00 O ATOM 0 H GLY A 42 -10.195 -8.149 14.404 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -8.760 -9.786 15.059 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -9.909 -11.022 14.586 1.00 0.00 H new ATOM 596 N PRO A 43 -7.314 -10.528 13.159 1.00 0.00 N ATOM 597 CA PRO A 43 -6.408 -10.787 12.035 1.00 0.00 C ATOM 598 C PRO A 43 -6.614 -12.173 11.434 1.00 0.00 C ATOM 599 O PRO A 43 -7.177 -13.061 12.074 1.00 0.00 O ATOM 600 CB PRO A 43 -5.018 -10.679 12.667 1.00 0.00 C ATOM 601 CG PRO A 43 -5.231 -10.997 14.107 1.00 0.00 C ATOM 602 CD PRO A 43 -6.602 -10.480 14.447 1.00 0.00 C ATOM 0 HA PRO A 43 -6.571 -10.092 11.211 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -4.319 -11.377 12.207 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -4.602 -9.680 12.540 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -5.164 -12.070 14.284 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -4.470 -10.524 14.728 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -7.090 -11.100 15.199 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -6.562 -9.467 14.846 1.00 0.00 H new ATOM 610 N SER A 44 -6.153 -12.352 10.200 1.00 0.00 N ATOM 611 CA SER A 44 -6.289 -13.630 9.511 1.00 0.00 C ATOM 612 C SER A 44 -5.138 -14.565 9.868 1.00 0.00 C ATOM 613 O SER A 44 -5.353 -15.723 10.227 1.00 0.00 O ATOM 614 CB SER A 44 -6.335 -13.415 7.997 1.00 0.00 C ATOM 615 OG SER A 44 -5.166 -12.758 7.539 1.00 0.00 O ATOM 0 H SER A 44 -5.682 -11.628 9.657 1.00 0.00 H new ATOM 0 HA SER A 44 -7.222 -14.091 9.834 1.00 0.00 H new ATOM 0 HB2 SER A 44 -6.437 -14.376 7.493 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.213 -12.824 7.737 1.00 0.00 H new ATOM 0 HG SER A 44 -5.219 -12.634 6.568 1.00 0.00 H new ATOM 621 N SER A 45 -3.915 -14.054 9.767 1.00 0.00 N ATOM 622 CA SER A 45 -2.729 -14.844 10.075 1.00 0.00 C ATOM 623 C SER A 45 -2.775 -15.356 11.511 1.00 0.00 C ATOM 624 O SER A 45 -2.712 -16.560 11.755 1.00 0.00 O ATOM 625 CB SER A 45 -1.465 -14.009 9.860 1.00 0.00 C ATOM 626 OG SER A 45 -0.339 -14.625 10.461 1.00 0.00 O ATOM 0 H SER A 45 -3.720 -13.097 9.474 1.00 0.00 H new ATOM 0 HA SER A 45 -2.709 -15.702 9.402 1.00 0.00 H new ATOM 0 HB2 SER A 45 -1.287 -13.881 8.792 1.00 0.00 H new ATOM 0 HB3 SER A 45 -1.607 -13.014 10.281 1.00 0.00 H new ATOM 0 HG SER A 45 0.456 -14.073 10.308 1.00 0.00 H new ATOM 632 N GLY A 46 -2.887 -14.431 12.460 1.00 0.00 N ATOM 633 CA GLY A 46 -2.940 -14.808 13.861 1.00 0.00 C ATOM 634 C GLY A 46 -1.851 -14.146 14.681 1.00 0.00 C ATOM 635 O GLY A 46 -1.999 -12.980 15.043 1.00 0.00 O ATOM 0 H GLY A 46 -2.942 -13.428 12.284 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.914 -14.538 14.270 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -2.848 -15.891 13.946 1.00 0.00 H new TER 639 GLY A 46 HETATM 640 ZN ZN A 201 -3.111 -0.889 2.331 1.00 0.00 ZN