USER MOD reduce.3.24.130724 H: found=0, std=0, add=310, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 307 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 25 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.00911) USER MOD Set 1.2: A 29 HIS : no HD1:sc= -0.558 X(o=-0.56,f=-0.08) USER MOD Set 2.1: A 11 LYS NZ :NH3+ -155:sc= -0.0809 (180deg=-0.821) USER MOD Set 2.2: A 21 SER OG : rot 180:sc= -0.13 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 37:sc= 0.365 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 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= -0.713 X(o=-0.71,f=-0.43) USER MOD Single : A 32 GLN : amide:sc= -0.0446 K(o=-0.045,f=-0.96) USER MOD Single : A 36 THR OG1 : rot 0:sc= 1.07 USER MOD Single : A 39 ASN : amide:sc= -3.84! C(o=-3.8!,f=-6.7!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= -0.0566 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -25.829 11.772 9.794 1.00 0.00 N ATOM 2 CA GLY A 1 -26.646 11.483 8.630 1.00 0.00 C ATOM 3 C GLY A 1 -25.916 11.749 7.329 1.00 0.00 C ATOM 4 O GLY A 1 -25.575 10.818 6.599 1.00 0.00 O ATOM 0 H1 GLY A 1 -26.373 11.574 10.658 1.00 0.00 H new ATOM 0 H2 GLY A 1 -24.977 11.176 9.777 1.00 0.00 H new ATOM 0 H3 GLY A 1 -25.550 12.774 9.782 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -26.960 10.440 8.660 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -27.551 12.089 8.666 1.00 0.00 H new ATOM 8 N SER A 2 -25.676 13.023 7.036 1.00 0.00 N ATOM 9 CA SER A 2 -24.986 13.409 5.811 1.00 0.00 C ATOM 10 C SER A 2 -23.588 13.936 6.118 1.00 0.00 C ATOM 11 O SER A 2 -23.392 15.137 6.306 1.00 0.00 O ATOM 12 CB SER A 2 -25.791 14.472 5.061 1.00 0.00 C ATOM 13 OG SER A 2 -27.093 14.005 4.756 1.00 0.00 O ATOM 0 H SER A 2 -25.949 13.806 7.630 1.00 0.00 H new ATOM 0 HA SER A 2 -24.891 12.524 5.182 1.00 0.00 H new ATOM 0 HB2 SER A 2 -25.858 15.376 5.666 1.00 0.00 H new ATOM 0 HB3 SER A 2 -25.273 14.742 4.141 1.00 0.00 H new ATOM 0 HG SER A 2 -27.588 14.703 4.278 1.00 0.00 H new ATOM 19 N SER A 3 -22.617 13.029 6.167 1.00 0.00 N ATOM 20 CA SER A 3 -21.237 13.401 6.455 1.00 0.00 C ATOM 21 C SER A 3 -20.281 12.275 6.074 1.00 0.00 C ATOM 22 O SER A 3 -20.692 11.129 5.895 1.00 0.00 O ATOM 23 CB SER A 3 -21.077 13.742 7.938 1.00 0.00 C ATOM 24 OG SER A 3 -20.030 14.675 8.136 1.00 0.00 O ATOM 0 H SER A 3 -22.761 12.031 6.011 1.00 0.00 H new ATOM 0 HA SER A 3 -20.991 14.280 5.859 1.00 0.00 H new ATOM 0 HB2 SER A 3 -22.011 14.151 8.323 1.00 0.00 H new ATOM 0 HB3 SER A 3 -20.870 12.833 8.503 1.00 0.00 H new ATOM 0 HG SER A 3 -19.949 14.878 9.091 1.00 0.00 H new ATOM 30 N GLY A 4 -19.000 12.610 5.953 1.00 0.00 N ATOM 31 CA GLY A 4 -18.004 11.617 5.594 1.00 0.00 C ATOM 32 C GLY A 4 -16.593 12.171 5.634 1.00 0.00 C ATOM 33 O GLY A 4 -16.322 13.147 6.333 1.00 0.00 O ATOM 0 H GLY A 4 -18.634 13.551 6.097 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -18.078 10.770 6.276 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -18.215 11.240 4.593 1.00 0.00 H new ATOM 37 N SER A 5 -15.692 11.545 4.883 1.00 0.00 N ATOM 38 CA SER A 5 -14.300 11.977 4.840 1.00 0.00 C ATOM 39 C SER A 5 -14.201 13.450 4.456 1.00 0.00 C ATOM 40 O SER A 5 -14.627 13.851 3.373 1.00 0.00 O ATOM 41 CB SER A 5 -13.510 11.125 3.846 1.00 0.00 C ATOM 42 OG SER A 5 -14.091 11.177 2.554 1.00 0.00 O ATOM 0 H SER A 5 -15.901 10.737 4.296 1.00 0.00 H new ATOM 0 HA SER A 5 -13.874 11.849 5.835 1.00 0.00 H new ATOM 0 HB2 SER A 5 -12.480 11.477 3.799 1.00 0.00 H new ATOM 0 HB3 SER A 5 -13.478 10.092 4.193 1.00 0.00 H new ATOM 0 HG SER A 5 -14.432 12.080 2.385 1.00 0.00 H new ATOM 48 N SER A 6 -13.634 14.252 5.352 1.00 0.00 N ATOM 49 CA SER A 6 -13.481 15.682 5.110 1.00 0.00 C ATOM 50 C SER A 6 -12.007 16.075 5.091 1.00 0.00 C ATOM 51 O SER A 6 -11.464 16.541 6.092 1.00 0.00 O ATOM 52 CB SER A 6 -14.221 16.484 6.183 1.00 0.00 C ATOM 53 OG SER A 6 -14.570 17.772 5.706 1.00 0.00 O ATOM 0 H SER A 6 -13.273 13.936 6.252 1.00 0.00 H new ATOM 0 HA SER A 6 -13.912 15.909 4.135 1.00 0.00 H new ATOM 0 HB2 SER A 6 -15.121 15.949 6.486 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.593 16.579 7.069 1.00 0.00 H new ATOM 0 HG SER A 6 -15.043 18.264 6.409 1.00 0.00 H new ATOM 59 N GLY A 7 -11.365 15.884 3.943 1.00 0.00 N ATOM 60 CA GLY A 7 -9.960 16.223 3.813 1.00 0.00 C ATOM 61 C GLY A 7 -9.644 16.887 2.488 1.00 0.00 C ATOM 62 O GLY A 7 -9.938 16.340 1.424 1.00 0.00 O ATOM 0 H GLY A 7 -11.793 15.500 3.100 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.673 16.889 4.627 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.360 15.319 3.915 1.00 0.00 H new ATOM 66 N THR A 8 -9.043 18.071 2.549 1.00 0.00 N ATOM 67 CA THR A 8 -8.689 18.812 1.345 1.00 0.00 C ATOM 68 C THR A 8 -7.340 18.361 0.798 1.00 0.00 C ATOM 69 O THR A 8 -6.531 17.777 1.518 1.00 0.00 O ATOM 70 CB THR A 8 -8.641 20.329 1.613 1.00 0.00 C ATOM 71 OG1 THR A 8 -7.724 20.609 2.676 1.00 0.00 O ATOM 72 CG2 THR A 8 -10.021 20.859 1.972 1.00 0.00 C ATOM 0 H THR A 8 -8.791 18.538 3.420 1.00 0.00 H new ATOM 0 HA THR A 8 -9.464 18.605 0.607 1.00 0.00 H new ATOM 0 HB THR A 8 -8.304 20.827 0.703 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.698 21.575 2.839 1.00 0.00 H new ATOM 0 HG21 THR A 8 -9.962 21.932 2.157 1.00 0.00 H new ATOM 0 HG22 THR A 8 -10.709 20.670 1.148 1.00 0.00 H new ATOM 0 HG23 THR A 8 -10.382 20.356 2.869 1.00 0.00 H new ATOM 80 N GLY A 9 -7.103 18.636 -0.481 1.00 0.00 N ATOM 81 CA GLY A 9 -5.849 18.251 -1.102 1.00 0.00 C ATOM 82 C GLY A 9 -5.511 16.792 -0.870 1.00 0.00 C ATOM 83 O GLY A 9 -4.769 16.460 0.053 1.00 0.00 O ATOM 0 H GLY A 9 -7.757 19.118 -1.098 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.904 18.442 -2.174 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.046 18.874 -0.708 1.00 0.00 H new ATOM 87 N GLU A 10 -6.058 15.918 -1.710 1.00 0.00 N ATOM 88 CA GLU A 10 -5.812 14.486 -1.590 1.00 0.00 C ATOM 89 C GLU A 10 -4.346 14.212 -1.264 1.00 0.00 C ATOM 90 O GLU A 10 -3.470 15.026 -1.556 1.00 0.00 O ATOM 91 CB GLU A 10 -6.201 13.769 -2.884 1.00 0.00 C ATOM 92 CG GLU A 10 -5.263 14.055 -4.045 1.00 0.00 C ATOM 93 CD GLU A 10 -5.912 13.813 -5.393 1.00 0.00 C ATOM 94 OE1 GLU A 10 -7.155 13.896 -5.477 1.00 0.00 O ATOM 95 OE2 GLU A 10 -5.176 13.540 -6.365 1.00 0.00 O ATOM 0 H GLU A 10 -6.674 16.177 -2.481 1.00 0.00 H new ATOM 0 HA GLU A 10 -6.426 14.105 -0.774 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.222 12.695 -2.702 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.212 14.065 -3.164 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -4.927 15.090 -3.989 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.377 13.427 -3.955 1.00 0.00 H new ATOM 102 N LYS A 11 -4.087 13.059 -0.657 1.00 0.00 N ATOM 103 CA LYS A 11 -2.729 12.675 -0.290 1.00 0.00 C ATOM 104 C LYS A 11 -2.054 11.915 -1.427 1.00 0.00 C ATOM 105 O LYS A 11 -2.709 11.321 -2.285 1.00 0.00 O ATOM 106 CB LYS A 11 -2.744 11.814 0.975 1.00 0.00 C ATOM 107 CG LYS A 11 -2.845 12.620 2.258 1.00 0.00 C ATOM 108 CD LYS A 11 -4.287 12.962 2.590 1.00 0.00 C ATOM 109 CE LYS A 11 -4.929 11.889 3.456 1.00 0.00 C ATOM 110 NZ LYS A 11 -5.554 10.814 2.636 1.00 0.00 N ATOM 0 H LYS A 11 -4.800 12.374 -0.409 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.161 13.584 -0.096 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.585 11.122 0.923 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.836 11.211 1.005 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.406 12.054 3.080 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.266 13.538 2.158 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.325 13.920 3.108 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.857 13.076 1.668 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.176 11.453 4.112 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.685 12.343 4.096 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.311 10.356 3.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -5.954 11.227 1.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -4.834 10.108 2.383 1.00 0.00 H new ATOM 124 N PRO A 12 -0.713 11.930 -1.436 1.00 0.00 N ATOM 125 CA PRO A 12 0.080 11.245 -2.461 1.00 0.00 C ATOM 126 C PRO A 12 0.001 9.728 -2.337 1.00 0.00 C ATOM 127 O PRO A 12 -0.881 9.195 -1.663 1.00 0.00 O ATOM 128 CB PRO A 12 1.506 11.730 -2.190 1.00 0.00 C ATOM 129 CG PRO A 12 1.512 12.100 -0.746 1.00 0.00 C ATOM 130 CD PRO A 12 0.133 12.617 -0.446 1.00 0.00 C ATOM 0 HA PRO A 12 -0.276 11.467 -3.467 1.00 0.00 H new ATOM 0 HB2 PRO A 12 2.237 10.949 -2.402 1.00 0.00 H new ATOM 0 HB3 PRO A 12 1.760 12.584 -2.819 1.00 0.00 H new ATOM 0 HG2 PRO A 12 1.750 11.238 -0.123 1.00 0.00 H new ATOM 0 HG3 PRO A 12 2.267 12.859 -0.541 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -0.171 12.382 0.574 1.00 0.00 H new ATOM 0 HD3 PRO A 12 0.078 13.700 -0.553 1.00 0.00 H new ATOM 138 N TYR A 13 0.928 9.036 -2.991 1.00 0.00 N ATOM 139 CA TYR A 13 0.962 7.579 -2.956 1.00 0.00 C ATOM 140 C TYR A 13 -0.443 6.998 -3.090 1.00 0.00 C ATOM 141 O TYR A 13 -0.811 6.066 -2.377 1.00 0.00 O ATOM 142 CB TYR A 13 1.604 7.095 -1.655 1.00 0.00 C ATOM 143 CG TYR A 13 3.032 7.556 -1.476 1.00 0.00 C ATOM 144 CD1 TYR A 13 3.321 8.762 -0.848 1.00 0.00 C ATOM 145 CD2 TYR A 13 4.094 6.786 -1.934 1.00 0.00 C ATOM 146 CE1 TYR A 13 4.624 9.187 -0.683 1.00 0.00 C ATOM 147 CE2 TYR A 13 5.401 7.203 -1.773 1.00 0.00 C ATOM 148 CZ TYR A 13 5.661 8.405 -1.147 1.00 0.00 C ATOM 149 OH TYR A 13 6.961 8.825 -0.984 1.00 0.00 O ATOM 0 H TYR A 13 1.666 9.461 -3.552 1.00 0.00 H new ATOM 0 HA TYR A 13 1.560 7.234 -3.799 1.00 0.00 H new ATOM 0 HB2 TYR A 13 1.009 7.448 -0.813 1.00 0.00 H new ATOM 0 HB3 TYR A 13 1.577 6.006 -1.630 1.00 0.00 H new ATOM 0 HD1 TYR A 13 2.512 9.377 -0.483 1.00 0.00 H new ATOM 0 HD2 TYR A 13 3.894 5.845 -2.425 1.00 0.00 H new ATOM 0 HE1 TYR A 13 4.830 10.127 -0.193 1.00 0.00 H new ATOM 0 HE2 TYR A 13 6.215 6.592 -2.135 1.00 0.00 H new ATOM 0 HH TYR A 13 7.570 8.159 -1.365 1.00 0.00 H new ATOM 159 N GLU A 14 -1.222 7.557 -4.011 1.00 0.00 N ATOM 160 CA GLU A 14 -2.586 7.095 -4.239 1.00 0.00 C ATOM 161 C GLU A 14 -2.595 5.660 -4.758 1.00 0.00 C ATOM 162 O GLU A 14 -2.008 5.360 -5.798 1.00 0.00 O ATOM 163 CB GLU A 14 -3.299 8.013 -5.234 1.00 0.00 C ATOM 164 CG GLU A 14 -4.813 7.983 -5.113 1.00 0.00 C ATOM 165 CD GLU A 14 -5.478 9.148 -5.820 1.00 0.00 C ATOM 166 OE1 GLU A 14 -5.114 9.424 -6.982 1.00 0.00 O ATOM 167 OE2 GLU A 14 -6.364 9.784 -5.210 1.00 0.00 O ATOM 0 H GLU A 14 -0.932 8.330 -4.611 1.00 0.00 H new ATOM 0 HA GLU A 14 -3.115 7.122 -3.287 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -2.951 9.035 -5.086 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -3.018 7.725 -6.247 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -5.189 7.048 -5.529 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -5.090 7.997 -4.059 1.00 0.00 H new ATOM 174 N CYS A 15 -3.263 4.776 -4.024 1.00 0.00 N ATOM 175 CA CYS A 15 -3.349 3.372 -4.408 1.00 0.00 C ATOM 176 C CYS A 15 -4.006 3.221 -5.777 1.00 0.00 C ATOM 177 O CYS A 15 -5.131 3.673 -5.989 1.00 0.00 O ATOM 178 CB CYS A 15 -4.137 2.583 -3.361 1.00 0.00 C ATOM 179 SG CYS A 15 -4.149 0.783 -3.640 1.00 0.00 S ATOM 0 H CYS A 15 -3.753 5.007 -3.160 1.00 0.00 H new ATOM 0 HA CYS A 15 -2.336 2.974 -4.466 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.715 2.784 -2.376 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -5.165 2.945 -3.347 1.00 0.00 H new ATOM 184 N SER A 16 -3.295 2.583 -6.701 1.00 0.00 N ATOM 185 CA SER A 16 -3.808 2.375 -8.050 1.00 0.00 C ATOM 186 C SER A 16 -4.578 1.061 -8.142 1.00 0.00 C ATOM 187 O SER A 16 -4.677 0.461 -9.213 1.00 0.00 O ATOM 188 CB SER A 16 -2.659 2.378 -9.061 1.00 0.00 C ATOM 189 OG SER A 16 -2.351 3.696 -9.479 1.00 0.00 O ATOM 0 H SER A 16 -2.363 2.201 -6.540 1.00 0.00 H new ATOM 0 HA SER A 16 -4.490 3.193 -8.283 1.00 0.00 H new ATOM 0 HB2 SER A 16 -1.777 1.919 -8.615 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.930 1.773 -9.926 1.00 0.00 H new ATOM 0 HG SER A 16 -1.613 3.671 -10.123 1.00 0.00 H new ATOM 195 N ASP A 17 -5.122 0.621 -7.013 1.00 0.00 N ATOM 196 CA ASP A 17 -5.884 -0.621 -6.965 1.00 0.00 C ATOM 197 C ASP A 17 -7.289 -0.375 -6.422 1.00 0.00 C ATOM 198 O ASP A 17 -8.254 -1.001 -6.862 1.00 0.00 O ATOM 199 CB ASP A 17 -5.163 -1.654 -6.098 1.00 0.00 C ATOM 200 CG ASP A 17 -4.206 -2.515 -6.899 1.00 0.00 C ATOM 201 OD1 ASP A 17 -3.068 -2.065 -7.146 1.00 0.00 O ATOM 202 OD2 ASP A 17 -4.596 -3.639 -7.280 1.00 0.00 O ATOM 0 H ASP A 17 -5.049 1.106 -6.119 1.00 0.00 H new ATOM 0 HA ASP A 17 -5.968 -1.007 -7.981 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -4.613 -1.141 -5.309 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -5.900 -2.292 -5.610 1.00 0.00 H new ATOM 207 N CYS A 18 -7.396 0.540 -5.465 1.00 0.00 N ATOM 208 CA CYS A 18 -8.682 0.868 -4.860 1.00 0.00 C ATOM 209 C CYS A 18 -8.880 2.379 -4.791 1.00 0.00 C ATOM 210 O CYS A 18 -9.937 2.894 -5.153 1.00 0.00 O ATOM 211 CB CYS A 18 -8.778 0.264 -3.458 1.00 0.00 C ATOM 212 SG CYS A 18 -7.489 0.844 -2.308 1.00 0.00 S ATOM 0 H CYS A 18 -6.607 1.068 -5.091 1.00 0.00 H new ATOM 0 HA CYS A 18 -9.469 0.445 -5.485 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -9.756 0.499 -3.039 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -8.718 -0.821 -3.537 1.00 0.00 H new ATOM 217 N GLY A 19 -7.855 3.084 -4.322 1.00 0.00 N ATOM 218 CA GLY A 19 -7.936 4.529 -4.213 1.00 0.00 C ATOM 219 C GLY A 19 -7.257 5.056 -2.964 1.00 0.00 C ATOM 220 O GLY A 19 -6.796 6.197 -2.933 1.00 0.00 O ATOM 0 H GLY A 19 -6.970 2.680 -4.016 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.477 4.983 -5.091 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.983 4.832 -4.209 1.00 0.00 H new ATOM 224 N LYS A 20 -7.197 4.223 -1.930 1.00 0.00 N ATOM 225 CA LYS A 20 -6.570 4.610 -0.672 1.00 0.00 C ATOM 226 C LYS A 20 -5.220 5.276 -0.919 1.00 0.00 C ATOM 227 O LYS A 20 -4.335 4.693 -1.546 1.00 0.00 O ATOM 228 CB LYS A 20 -6.390 3.387 0.230 1.00 0.00 C ATOM 229 CG LYS A 20 -7.612 3.069 1.075 1.00 0.00 C ATOM 230 CD LYS A 20 -7.706 1.584 1.383 1.00 0.00 C ATOM 231 CE LYS A 20 -9.105 1.197 1.836 1.00 0.00 C ATOM 232 NZ LYS A 20 -9.136 -0.166 2.436 1.00 0.00 N ATOM 0 H LYS A 20 -7.575 3.276 -1.939 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.224 5.327 -0.175 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -6.151 2.522 -0.389 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -5.537 3.554 0.888 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.568 3.633 2.007 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -8.512 3.390 0.550 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -7.437 1.010 0.496 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.986 1.326 2.160 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -9.465 1.923 2.565 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -9.786 1.235 0.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -10.107 -0.393 2.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -8.817 -0.862 1.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -8.506 -0.196 3.263 1.00 0.00 H new ATOM 246 N SER A 21 -5.068 6.499 -0.420 1.00 0.00 N ATOM 247 CA SER A 21 -3.826 7.244 -0.589 1.00 0.00 C ATOM 248 C SER A 21 -3.036 7.286 0.716 1.00 0.00 C ATOM 249 O SER A 21 -3.578 7.032 1.792 1.00 0.00 O ATOM 250 CB SER A 21 -4.122 8.668 -1.065 1.00 0.00 C ATOM 251 OG SER A 21 -4.927 9.362 -0.127 1.00 0.00 O ATOM 0 H SER A 21 -5.789 6.994 0.104 1.00 0.00 H new ATOM 0 HA SER A 21 -3.224 6.734 -1.342 1.00 0.00 H new ATOM 0 HB2 SER A 21 -3.186 9.207 -1.215 1.00 0.00 H new ATOM 0 HB3 SER A 21 -4.629 8.635 -2.030 1.00 0.00 H new ATOM 0 HG SER A 21 -5.101 10.270 -0.453 1.00 0.00 H new ATOM 257 N PHE A 22 -1.751 7.608 0.612 1.00 0.00 N ATOM 258 CA PHE A 22 -0.884 7.682 1.782 1.00 0.00 C ATOM 259 C PHE A 22 0.181 8.759 1.602 1.00 0.00 C ATOM 260 O PHE A 22 0.489 9.162 0.480 1.00 0.00 O ATOM 261 CB PHE A 22 -0.219 6.328 2.037 1.00 0.00 C ATOM 262 CG PHE A 22 -1.196 5.195 2.167 1.00 0.00 C ATOM 263 CD1 PHE A 22 -1.641 4.514 1.045 1.00 0.00 C ATOM 264 CD2 PHE A 22 -1.670 4.810 3.410 1.00 0.00 C ATOM 265 CE1 PHE A 22 -2.541 3.471 1.161 1.00 0.00 C ATOM 266 CE2 PHE A 22 -2.570 3.768 3.533 1.00 0.00 C ATOM 267 CZ PHE A 22 -3.005 3.097 2.407 1.00 0.00 C ATOM 0 H PHE A 22 -1.287 7.822 -0.271 1.00 0.00 H new ATOM 0 HA PHE A 22 -1.499 7.944 2.643 1.00 0.00 H new ATOM 0 HB2 PHE A 22 0.470 6.111 1.221 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.376 6.390 2.948 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.280 4.802 0.068 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -1.332 5.330 4.294 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.881 2.949 0.278 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.933 3.479 4.508 1.00 0.00 H new ATOM 0 HZ PHE A 22 -3.707 2.281 2.501 1.00 0.00 H new ATOM 277 N ILE A 23 0.740 9.221 2.716 1.00 0.00 N ATOM 278 CA ILE A 23 1.772 10.251 2.682 1.00 0.00 C ATOM 279 C ILE A 23 3.161 9.633 2.562 1.00 0.00 C ATOM 280 O ILE A 23 4.030 10.163 1.869 1.00 0.00 O ATOM 281 CB ILE A 23 1.723 11.138 3.940 1.00 0.00 C ATOM 282 CG1 ILE A 23 0.347 11.793 4.076 1.00 0.00 C ATOM 283 CG2 ILE A 23 2.816 12.195 3.885 1.00 0.00 C ATOM 284 CD1 ILE A 23 0.061 12.314 5.467 1.00 0.00 C ATOM 0 H ILE A 23 0.496 8.899 3.652 1.00 0.00 H new ATOM 0 HA ILE A 23 1.575 10.868 1.805 1.00 0.00 H new ATOM 0 HB ILE A 23 1.894 10.511 4.815 1.00 0.00 H new ATOM 0 HG12 ILE A 23 0.274 12.617 3.366 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -0.420 11.068 3.803 1.00 0.00 H new ATOM 0 HG21 ILE A 23 2.769 12.814 4.781 1.00 0.00 H new ATOM 0 HG22 ILE A 23 3.790 11.709 3.831 1.00 0.00 H new ATOM 0 HG23 ILE A 23 2.673 12.820 3.004 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -0.931 12.765 5.490 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.102 11.490 6.180 1.00 0.00 H new ATOM 0 HD13 ILE A 23 0.806 13.063 5.735 1.00 0.00 H new ATOM 296 N LYS A 24 3.363 8.509 3.240 1.00 0.00 N ATOM 297 CA LYS A 24 4.646 7.816 3.208 1.00 0.00 C ATOM 298 C LYS A 24 4.560 6.551 2.359 1.00 0.00 C ATOM 299 O LYS A 24 3.543 5.856 2.363 1.00 0.00 O ATOM 300 CB LYS A 24 5.093 7.461 4.628 1.00 0.00 C ATOM 301 CG LYS A 24 5.502 8.667 5.455 1.00 0.00 C ATOM 302 CD LYS A 24 5.775 8.284 6.901 1.00 0.00 C ATOM 303 CE LYS A 24 5.494 9.443 7.846 1.00 0.00 C ATOM 304 NZ LYS A 24 6.484 10.543 7.683 1.00 0.00 N ATOM 0 H LYS A 24 2.655 8.058 3.819 1.00 0.00 H new ATOM 0 HA LYS A 24 5.381 8.484 2.759 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.281 6.941 5.136 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.932 6.767 4.573 1.00 0.00 H new ATOM 0 HG2 LYS A 24 6.394 9.120 5.023 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.713 9.419 5.419 1.00 0.00 H new ATOM 0 HD2 LYS A 24 5.155 7.430 7.176 1.00 0.00 H new ATOM 0 HD3 LYS A 24 6.814 7.971 7.006 1.00 0.00 H new ATOM 0 HE2 LYS A 24 4.491 9.827 7.662 1.00 0.00 H new ATOM 0 HE3 LYS A 24 5.514 9.085 8.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 6.259 11.314 8.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 7.439 10.183 7.884 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 6.447 10.902 6.707 1.00 0.00 H new ATOM 318 N LYS A 25 5.633 6.257 1.634 1.00 0.00 N ATOM 319 CA LYS A 25 5.681 5.074 0.782 1.00 0.00 C ATOM 320 C LYS A 25 5.396 3.811 1.589 1.00 0.00 C ATOM 321 O LYS A 25 4.559 2.994 1.206 1.00 0.00 O ATOM 322 CB LYS A 25 7.049 4.962 0.106 1.00 0.00 C ATOM 323 CG LYS A 25 7.006 4.259 -1.240 1.00 0.00 C ATOM 324 CD LYS A 25 8.249 4.554 -2.063 1.00 0.00 C ATOM 325 CE LYS A 25 7.970 4.442 -3.554 1.00 0.00 C ATOM 326 NZ LYS A 25 7.569 3.062 -3.941 1.00 0.00 N ATOM 0 H LYS A 25 6.482 6.822 1.619 1.00 0.00 H new ATOM 0 HA LYS A 25 4.912 5.177 0.016 1.00 0.00 H new ATOM 0 HB2 LYS A 25 7.461 5.962 -0.029 1.00 0.00 H new ATOM 0 HB3 LYS A 25 7.728 4.423 0.766 1.00 0.00 H new ATOM 0 HG2 LYS A 25 6.917 3.183 -1.087 1.00 0.00 H new ATOM 0 HG3 LYS A 25 6.120 4.578 -1.790 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.609 5.557 -1.834 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.043 3.860 -1.787 1.00 0.00 H new ATOM 0 HE2 LYS A 25 7.180 5.140 -3.829 1.00 0.00 H new ATOM 0 HE3 LYS A 25 8.860 4.732 -4.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 7.454 3.011 -4.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 8.304 2.390 -3.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.669 2.820 -3.480 1.00 0.00 H new ATOM 340 N SER A 26 6.097 3.658 2.708 1.00 0.00 N ATOM 341 CA SER A 26 5.921 2.493 3.567 1.00 0.00 C ATOM 342 C SER A 26 4.441 2.220 3.816 1.00 0.00 C ATOM 343 O SER A 26 3.976 1.090 3.673 1.00 0.00 O ATOM 344 CB SER A 26 6.643 2.703 4.900 1.00 0.00 C ATOM 345 OG SER A 26 8.049 2.638 4.734 1.00 0.00 O ATOM 0 H SER A 26 6.792 4.326 3.041 1.00 0.00 H new ATOM 0 HA SER A 26 6.352 1.630 3.060 1.00 0.00 H new ATOM 0 HB2 SER A 26 6.367 3.671 5.318 1.00 0.00 H new ATOM 0 HB3 SER A 26 6.322 1.945 5.614 1.00 0.00 H new ATOM 0 HG SER A 26 8.487 2.777 5.599 1.00 0.00 H new ATOM 351 N GLN A 27 3.707 3.264 4.188 1.00 0.00 N ATOM 352 CA GLN A 27 2.280 3.137 4.457 1.00 0.00 C ATOM 353 C GLN A 27 1.563 2.472 3.287 1.00 0.00 C ATOM 354 O GLN A 27 0.725 1.589 3.479 1.00 0.00 O ATOM 355 CB GLN A 27 1.667 4.511 4.732 1.00 0.00 C ATOM 356 CG GLN A 27 1.865 4.991 6.161 1.00 0.00 C ATOM 357 CD GLN A 27 1.467 3.949 7.187 1.00 0.00 C ATOM 358 OE1 GLN A 27 0.297 3.838 7.554 1.00 0.00 O ATOM 359 NE2 GLN A 27 2.441 3.177 7.656 1.00 0.00 N ATOM 0 H GLN A 27 4.077 4.207 4.310 1.00 0.00 H new ATOM 0 HA GLN A 27 2.157 2.509 5.339 1.00 0.00 H new ATOM 0 HB2 GLN A 27 2.106 5.239 4.049 1.00 0.00 H new ATOM 0 HB3 GLN A 27 0.600 4.473 4.515 1.00 0.00 H new ATOM 0 HG2 GLN A 27 2.911 5.259 6.308 1.00 0.00 H new ATOM 0 HG3 GLN A 27 1.278 5.896 6.321 1.00 0.00 H new ATOM 0 HE21 GLN A 27 3.397 3.304 7.324 1.00 0.00 H new ATOM 0 HE22 GLN A 27 2.233 2.457 8.348 1.00 0.00 H new ATOM 368 N LEU A 28 1.896 2.901 2.074 1.00 0.00 N ATOM 369 CA LEU A 28 1.283 2.347 0.872 1.00 0.00 C ATOM 370 C LEU A 28 1.763 0.921 0.623 1.00 0.00 C ATOM 371 O LEU A 28 0.972 0.039 0.287 1.00 0.00 O ATOM 372 CB LEU A 28 1.606 3.224 -0.339 1.00 0.00 C ATOM 373 CG LEU A 28 1.193 2.666 -1.701 1.00 0.00 C ATOM 374 CD1 LEU A 28 -0.322 2.574 -1.803 1.00 0.00 C ATOM 375 CD2 LEU A 28 1.753 3.529 -2.823 1.00 0.00 C ATOM 0 H LEU A 28 2.587 3.630 1.897 1.00 0.00 H new ATOM 0 HA LEU A 28 0.203 2.326 1.021 1.00 0.00 H new ATOM 0 HB2 LEU A 28 1.121 4.190 -0.202 1.00 0.00 H new ATOM 0 HB3 LEU A 28 2.681 3.406 -0.354 1.00 0.00 H new ATOM 0 HG LEU A 28 1.605 1.662 -1.801 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.597 2.175 -2.779 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.700 1.915 -1.022 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.756 3.567 -1.681 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.449 3.117 -3.785 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.370 4.545 -2.726 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.841 3.544 -2.762 1.00 0.00 H new ATOM 387 N HIS A 29 3.063 0.701 0.794 1.00 0.00 N ATOM 388 CA HIS A 29 3.648 -0.619 0.591 1.00 0.00 C ATOM 389 C HIS A 29 2.907 -1.673 1.408 1.00 0.00 C ATOM 390 O HIS A 29 2.545 -2.731 0.894 1.00 0.00 O ATOM 391 CB HIS A 29 5.128 -0.609 0.972 1.00 0.00 C ATOM 392 CG HIS A 29 6.035 -0.221 -0.155 1.00 0.00 C ATOM 393 ND1 HIS A 29 7.221 0.456 0.032 1.00 0.00 N ATOM 394 CD2 HIS A 29 5.924 -0.422 -1.489 1.00 0.00 C ATOM 395 CE1 HIS A 29 7.800 0.657 -1.139 1.00 0.00 C ATOM 396 NE2 HIS A 29 7.033 0.133 -2.078 1.00 0.00 N ATOM 0 H HIS A 29 3.731 1.420 1.073 1.00 0.00 H new ATOM 0 HA HIS A 29 3.555 -0.872 -0.465 1.00 0.00 H new ATOM 0 HB2 HIS A 29 5.276 0.083 1.801 1.00 0.00 H new ATOM 0 HB3 HIS A 29 5.409 -1.600 1.329 1.00 0.00 H new ATOM 0 HD2 HIS A 29 5.114 -0.925 -1.996 1.00 0.00 H new ATOM 0 HE1 HIS A 29 8.740 1.163 -1.301 1.00 0.00 H new ATOM 0 HE2 HIS A 29 7.232 0.140 -3.078 1.00 0.00 H new ATOM 404 N VAL A 30 2.686 -1.377 2.685 1.00 0.00 N ATOM 405 CA VAL A 30 1.989 -2.299 3.574 1.00 0.00 C ATOM 406 C VAL A 30 0.566 -2.557 3.091 1.00 0.00 C ATOM 407 O VAL A 30 0.017 -3.641 3.292 1.00 0.00 O ATOM 408 CB VAL A 30 1.940 -1.760 5.016 1.00 0.00 C ATOM 409 CG1 VAL A 30 1.221 -2.741 5.929 1.00 0.00 C ATOM 410 CG2 VAL A 30 3.345 -1.475 5.526 1.00 0.00 C ATOM 0 H VAL A 30 2.980 -0.506 3.127 1.00 0.00 H new ATOM 0 HA VAL A 30 2.549 -3.234 3.563 1.00 0.00 H new ATOM 0 HB VAL A 30 1.381 -0.824 5.017 1.00 0.00 H new ATOM 0 HG11 VAL A 30 1.196 -2.343 6.943 1.00 0.00 H new ATOM 0 HG12 VAL A 30 0.202 -2.890 5.573 1.00 0.00 H new ATOM 0 HG13 VAL A 30 1.749 -3.695 5.926 1.00 0.00 H new ATOM 0 HG21 VAL A 30 3.292 -1.095 6.546 1.00 0.00 H new ATOM 0 HG22 VAL A 30 3.931 -2.394 5.511 1.00 0.00 H new ATOM 0 HG23 VAL A 30 3.820 -0.732 4.886 1.00 0.00 H new ATOM 420 N HIS A 31 -0.028 -1.553 2.453 1.00 0.00 N ATOM 421 CA HIS A 31 -1.388 -1.671 1.940 1.00 0.00 C ATOM 422 C HIS A 31 -1.413 -2.486 0.650 1.00 0.00 C ATOM 423 O HIS A 31 -2.014 -3.559 0.596 1.00 0.00 O ATOM 424 CB HIS A 31 -1.985 -0.285 1.693 1.00 0.00 C ATOM 425 CG HIS A 31 -3.318 -0.320 1.012 1.00 0.00 C ATOM 426 ND1 HIS A 31 -4.501 -0.547 1.683 1.00 0.00 N ATOM 427 CD2 HIS A 31 -3.652 -0.153 -0.289 1.00 0.00 C ATOM 428 CE1 HIS A 31 -5.504 -0.520 0.824 1.00 0.00 C ATOM 429 NE2 HIS A 31 -5.016 -0.282 -0.380 1.00 0.00 N ATOM 0 H HIS A 31 0.411 -0.649 2.279 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.988 -2.189 2.688 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.087 0.233 2.647 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.291 0.297 1.086 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -4.588 -0.710 2.686 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -2.972 0.045 -1.104 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -6.546 -0.668 1.065 1.00 0.00 H new ATOM 437 N GLN A 32 -0.759 -1.968 -0.384 1.00 0.00 N ATOM 438 CA GLN A 32 -0.708 -2.648 -1.673 1.00 0.00 C ATOM 439 C GLN A 32 -0.641 -4.160 -1.489 1.00 0.00 C ATOM 440 O GLN A 32 -1.141 -4.919 -2.319 1.00 0.00 O ATOM 441 CB GLN A 32 0.499 -2.166 -2.480 1.00 0.00 C ATOM 442 CG GLN A 32 0.225 -0.913 -3.295 1.00 0.00 C ATOM 443 CD GLN A 32 -0.286 -1.223 -4.688 1.00 0.00 C ATOM 444 OE1 GLN A 32 0.181 -2.158 -5.340 1.00 0.00 O ATOM 445 NE2 GLN A 32 -1.252 -0.439 -5.153 1.00 0.00 N ATOM 0 H GLN A 32 -0.257 -1.080 -0.355 1.00 0.00 H new ATOM 0 HA GLN A 32 -1.620 -2.407 -2.219 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.327 -1.972 -1.798 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.819 -2.963 -3.151 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.507 -0.297 -2.772 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.140 -0.326 -3.370 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.610 0.325 -4.579 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.636 -0.600 -6.084 1.00 0.00 H new ATOM 454 N ARG A 33 -0.020 -4.591 -0.396 1.00 0.00 N ATOM 455 CA ARG A 33 0.114 -6.013 -0.104 1.00 0.00 C ATOM 456 C ARG A 33 -1.200 -6.747 -0.361 1.00 0.00 C ATOM 457 O ARG A 33 -1.238 -7.730 -1.101 1.00 0.00 O ATOM 458 CB ARG A 33 0.550 -6.219 1.348 1.00 0.00 C ATOM 459 CG ARG A 33 1.953 -5.712 1.640 1.00 0.00 C ATOM 460 CD ARG A 33 2.607 -6.501 2.764 1.00 0.00 C ATOM 461 NE ARG A 33 2.061 -6.145 4.071 1.00 0.00 N ATOM 462 CZ ARG A 33 2.140 -6.932 5.139 1.00 0.00 C ATOM 463 NH1 ARG A 33 2.739 -8.111 5.055 1.00 0.00 N ATOM 464 NH2 ARG A 33 1.619 -6.538 6.294 1.00 0.00 N ATOM 0 H ARG A 33 0.398 -3.976 0.302 1.00 0.00 H new ATOM 0 HA ARG A 33 0.876 -6.424 -0.766 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -0.155 -5.711 2.006 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.500 -7.281 1.586 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.563 -5.786 0.739 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.911 -4.657 1.911 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.464 -7.567 2.589 1.00 0.00 H new ATOM 0 HD3 ARG A 33 3.682 -6.318 2.758 1.00 0.00 H new ATOM 0 HE ARG A 33 1.594 -5.244 4.169 1.00 0.00 H new ATOM 0 HH11 ARG A 33 3.141 -8.417 4.169 1.00 0.00 H new ATOM 0 HH12 ARG A 33 2.798 -8.713 5.876 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.158 -5.631 6.362 1.00 0.00 H new ATOM 0 HH22 ARG A 33 1.680 -7.142 7.113 1.00 0.00 H new ATOM 478 N ILE A 34 -2.272 -6.262 0.256 1.00 0.00 N ATOM 479 CA ILE A 34 -3.586 -6.872 0.094 1.00 0.00 C ATOM 480 C ILE A 34 -3.979 -6.948 -1.377 1.00 0.00 C ATOM 481 O ILE A 34 -4.767 -7.806 -1.777 1.00 0.00 O ATOM 482 CB ILE A 34 -4.668 -6.090 0.863 1.00 0.00 C ATOM 483 CG1 ILE A 34 -4.870 -4.708 0.238 1.00 0.00 C ATOM 484 CG2 ILE A 34 -4.288 -5.963 2.330 1.00 0.00 C ATOM 485 CD1 ILE A 34 -6.261 -4.149 0.444 1.00 0.00 C ATOM 0 H ILE A 34 -2.257 -5.449 0.872 1.00 0.00 H new ATOM 0 HA ILE A 34 -3.518 -7.880 0.502 1.00 0.00 H new ATOM 0 HB ILE A 34 -5.607 -6.639 0.798 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -4.143 -4.016 0.663 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -4.666 -4.768 -0.831 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -5.062 -5.408 2.860 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -4.190 -6.956 2.768 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -3.339 -5.433 2.416 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -6.332 -3.168 -0.025 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -6.993 -4.820 -0.006 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -6.461 -4.056 1.511 1.00 0.00 H new ATOM 497 N HIS A 35 -3.423 -6.046 -2.180 1.00 0.00 N ATOM 498 CA HIS A 35 -3.713 -6.012 -3.609 1.00 0.00 C ATOM 499 C HIS A 35 -2.713 -6.862 -4.387 1.00 0.00 C ATOM 500 O HIS A 35 -2.356 -6.539 -5.520 1.00 0.00 O ATOM 501 CB HIS A 35 -3.685 -4.572 -4.123 1.00 0.00 C ATOM 502 CG HIS A 35 -4.759 -3.707 -3.540 1.00 0.00 C ATOM 503 ND1 HIS A 35 -6.104 -3.958 -3.711 1.00 0.00 N ATOM 504 CD2 HIS A 35 -4.680 -2.588 -2.783 1.00 0.00 C ATOM 505 CE1 HIS A 35 -6.806 -3.030 -3.085 1.00 0.00 C ATOM 506 NE2 HIS A 35 -5.966 -2.187 -2.513 1.00 0.00 N ATOM 0 H HIS A 35 -2.769 -5.329 -1.865 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.710 -6.425 -3.762 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.713 -4.133 -3.896 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -3.786 -4.580 -5.208 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -6.496 -4.738 -4.238 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -3.775 -2.101 -2.453 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -7.884 -2.971 -3.048 1.00 0.00 H new ATOM 514 N THR A 36 -2.264 -7.951 -3.770 1.00 0.00 N ATOM 515 CA THR A 36 -1.304 -8.847 -4.403 1.00 0.00 C ATOM 516 C THR A 36 -1.419 -10.260 -3.844 1.00 0.00 C ATOM 517 O THR A 36 -1.570 -10.451 -2.638 1.00 0.00 O ATOM 518 CB THR A 36 0.141 -8.348 -4.212 1.00 0.00 C ATOM 519 OG1 THR A 36 0.439 -8.234 -2.816 1.00 0.00 O ATOM 520 CG2 THR A 36 0.342 -7.001 -4.890 1.00 0.00 C ATOM 0 H THR A 36 -2.550 -8.234 -2.833 1.00 0.00 H new ATOM 0 HA THR A 36 -1.539 -8.860 -5.467 1.00 0.00 H new ATOM 0 HB THR A 36 0.816 -9.072 -4.669 1.00 0.00 H new ATOM 0 HG1 THR A 36 -0.344 -8.503 -2.291 1.00 0.00 H new ATOM 0 HG21 THR A 36 1.369 -6.669 -4.742 1.00 0.00 H new ATOM 0 HG22 THR A 36 0.142 -7.097 -5.957 1.00 0.00 H new ATOM 0 HG23 THR A 36 -0.342 -6.270 -4.458 1.00 0.00 H new ATOM 528 N GLY A 37 -1.347 -11.250 -4.730 1.00 0.00 N ATOM 529 CA GLY A 37 -1.445 -12.634 -4.305 1.00 0.00 C ATOM 530 C GLY A 37 -2.537 -13.389 -5.036 1.00 0.00 C ATOM 531 O GLY A 37 -2.284 -14.437 -5.630 1.00 0.00 O ATOM 0 H GLY A 37 -1.223 -11.118 -5.734 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -0.489 -13.131 -4.473 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -1.639 -12.669 -3.233 1.00 0.00 H new ATOM 535 N GLU A 38 -3.754 -12.857 -4.991 1.00 0.00 N ATOM 536 CA GLU A 38 -4.889 -13.491 -5.653 1.00 0.00 C ATOM 537 C GLU A 38 -5.177 -12.825 -6.995 1.00 0.00 C ATOM 538 O GLU A 38 -4.582 -11.802 -7.333 1.00 0.00 O ATOM 539 CB GLU A 38 -6.130 -13.424 -4.761 1.00 0.00 C ATOM 540 CG GLU A 38 -6.663 -12.015 -4.564 1.00 0.00 C ATOM 541 CD GLU A 38 -5.906 -11.248 -3.498 1.00 0.00 C ATOM 542 OE1 GLU A 38 -5.815 -11.751 -2.358 1.00 0.00 O ATOM 543 OE2 GLU A 38 -5.403 -10.146 -3.802 1.00 0.00 O ATOM 0 H GLU A 38 -3.980 -11.990 -4.504 1.00 0.00 H new ATOM 0 HA GLU A 38 -4.635 -14.536 -5.833 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -6.914 -14.042 -5.197 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -5.891 -13.852 -3.788 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.603 -11.473 -5.508 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -7.717 -12.064 -4.291 1.00 0.00 H new ATOM 550 N ASN A 39 -6.093 -13.414 -7.757 1.00 0.00 N ATOM 551 CA ASN A 39 -6.460 -12.879 -9.063 1.00 0.00 C ATOM 552 C ASN A 39 -6.805 -11.395 -8.966 1.00 0.00 C ATOM 553 O ASN A 39 -7.384 -10.930 -7.984 1.00 0.00 O ATOM 554 CB ASN A 39 -7.647 -13.653 -9.639 1.00 0.00 C ATOM 555 CG ASN A 39 -8.252 -12.967 -10.849 1.00 0.00 C ATOM 556 OD1 ASN A 39 -8.793 -11.866 -10.746 1.00 0.00 O ATOM 557 ND2 ASN A 39 -8.164 -13.618 -12.003 1.00 0.00 N ATOM 0 H ASN A 39 -6.595 -14.262 -7.492 1.00 0.00 H new ATOM 0 HA ASN A 39 -5.604 -12.992 -9.728 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -7.323 -14.656 -9.917 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -8.411 -13.767 -8.870 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -8.554 -13.207 -12.851 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -7.706 -14.529 -12.041 1.00 0.00 H new ATOM 564 N PRO A 40 -6.441 -10.634 -10.009 1.00 0.00 N ATOM 565 CA PRO A 40 -6.702 -9.193 -10.066 1.00 0.00 C ATOM 566 C PRO A 40 -8.185 -8.879 -10.229 1.00 0.00 C ATOM 567 O PRO A 40 -8.730 -8.961 -11.329 1.00 0.00 O ATOM 568 CB PRO A 40 -5.921 -8.739 -11.301 1.00 0.00 C ATOM 569 CG PRO A 40 -5.827 -9.955 -12.157 1.00 0.00 C ATOM 570 CD PRO A 40 -5.746 -11.122 -11.212 1.00 0.00 C ATOM 0 HA PRO A 40 -6.404 -8.688 -9.147 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -6.435 -7.929 -11.819 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -4.933 -8.368 -11.030 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -6.696 -10.041 -12.809 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -4.948 -9.912 -12.800 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -6.230 -12.008 -11.624 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -4.713 -11.394 -10.997 1.00 0.00 H new ATOM 578 N SER A 41 -8.833 -8.518 -9.126 1.00 0.00 N ATOM 579 CA SER A 41 -10.255 -8.194 -9.146 1.00 0.00 C ATOM 580 C SER A 41 -10.510 -6.916 -9.939 1.00 0.00 C ATOM 581 O SER A 41 -9.725 -5.970 -9.882 1.00 0.00 O ATOM 582 CB SER A 41 -10.785 -8.037 -7.719 1.00 0.00 C ATOM 583 OG SER A 41 -12.163 -7.710 -7.720 1.00 0.00 O ATOM 0 H SER A 41 -8.396 -8.442 -8.207 1.00 0.00 H new ATOM 0 HA SER A 41 -10.782 -9.014 -9.633 1.00 0.00 H new ATOM 0 HB2 SER A 41 -10.628 -8.963 -7.166 1.00 0.00 H new ATOM 0 HB3 SER A 41 -10.224 -7.258 -7.203 1.00 0.00 H new ATOM 0 HG SER A 41 -12.478 -7.617 -6.797 1.00 0.00 H new ATOM 589 N GLY A 42 -11.615 -6.896 -10.679 1.00 0.00 N ATOM 590 CA GLY A 42 -11.955 -5.730 -11.473 1.00 0.00 C ATOM 591 C GLY A 42 -11.139 -5.638 -12.747 1.00 0.00 C ATOM 592 O GLY A 42 -9.979 -6.047 -12.798 1.00 0.00 O ATOM 0 H GLY A 42 -12.280 -7.667 -10.742 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -13.015 -5.763 -11.726 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -11.797 -4.830 -10.878 1.00 0.00 H new ATOM 596 N PRO A 43 -11.752 -5.093 -13.808 1.00 0.00 N ATOM 597 CA PRO A 43 -11.093 -4.938 -15.109 1.00 0.00 C ATOM 598 C PRO A 43 -9.992 -3.884 -15.079 1.00 0.00 C ATOM 599 O PRO A 43 -9.224 -3.748 -16.032 1.00 0.00 O ATOM 600 CB PRO A 43 -12.232 -4.495 -16.032 1.00 0.00 C ATOM 601 CG PRO A 43 -13.223 -3.848 -15.128 1.00 0.00 C ATOM 602 CD PRO A 43 -13.134 -4.584 -13.820 1.00 0.00 C ATOM 0 HA PRO A 43 -10.599 -5.856 -15.428 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -11.877 -3.800 -16.793 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -12.670 -5.345 -16.556 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -12.998 -2.790 -14.996 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -14.229 -3.911 -15.543 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -13.327 -3.924 -12.974 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -13.861 -5.394 -13.765 1.00 0.00 H new ATOM 610 N SER A 44 -9.920 -3.140 -13.980 1.00 0.00 N ATOM 611 CA SER A 44 -8.914 -2.095 -13.828 1.00 0.00 C ATOM 612 C SER A 44 -7.589 -2.683 -13.353 1.00 0.00 C ATOM 613 O SER A 44 -6.963 -2.164 -12.429 1.00 0.00 O ATOM 614 CB SER A 44 -9.397 -1.032 -12.839 1.00 0.00 C ATOM 615 OG SER A 44 -10.153 -0.030 -13.497 1.00 0.00 O ATOM 0 H SER A 44 -10.546 -3.241 -13.181 1.00 0.00 H new ATOM 0 HA SER A 44 -8.758 -1.630 -14.802 1.00 0.00 H new ATOM 0 HB2 SER A 44 -10.004 -1.500 -12.064 1.00 0.00 H new ATOM 0 HB3 SER A 44 -8.540 -0.578 -12.341 1.00 0.00 H new ATOM 0 HG SER A 44 -10.452 0.636 -12.844 1.00 0.00 H new ATOM 621 N SER A 45 -7.167 -3.769 -13.993 1.00 0.00 N ATOM 622 CA SER A 45 -5.918 -4.431 -13.635 1.00 0.00 C ATOM 623 C SER A 45 -5.289 -5.100 -14.853 1.00 0.00 C ATOM 624 O SER A 45 -5.959 -5.812 -15.600 1.00 0.00 O ATOM 625 CB SER A 45 -6.163 -5.469 -12.538 1.00 0.00 C ATOM 626 OG SER A 45 -6.829 -4.892 -11.429 1.00 0.00 O ATOM 0 H SER A 45 -7.672 -4.209 -14.762 1.00 0.00 H new ATOM 0 HA SER A 45 -5.228 -3.674 -13.262 1.00 0.00 H new ATOM 0 HB2 SER A 45 -6.759 -6.290 -12.937 1.00 0.00 H new ATOM 0 HB3 SER A 45 -5.212 -5.892 -12.215 1.00 0.00 H new ATOM 0 HG SER A 45 -6.975 -5.576 -10.743 1.00 0.00 H new ATOM 632 N GLY A 46 -3.995 -4.864 -15.047 1.00 0.00 N ATOM 633 CA GLY A 46 -3.295 -5.450 -16.176 1.00 0.00 C ATOM 634 C GLY A 46 -2.380 -6.586 -15.764 1.00 0.00 C ATOM 635 O GLY A 46 -1.485 -6.368 -14.948 1.00 0.00 O ATOM 0 H GLY A 46 -3.419 -4.278 -14.443 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -4.023 -5.818 -16.900 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -2.709 -4.679 -16.676 1.00 0.00 H new TER 639 GLY A 46 HETATM 640 ZN ZN A 201 -5.550 -0.184 -2.218 1.00 0.00 ZN