USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 313 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -144:sc= 0.0274 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.00167 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 -55:sc= 0.103 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 HIS : no HD1:sc= -0.78 X(o=-0.78,f=-1.3) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -42:sc= 0.0444 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 SER OG : rot 180:sc= -0.0848 USER MOD Single : A 27 THR OG1 : rot -160:sc= -0.409 USER MOD Single : A 30 MET CE :methyl 134:sc= -0.206 (180deg=-1.61) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 163:sc=-0.00766 (180deg=-0.168) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 39:sc= 0.488 USER MOD Single : A 45 SER OG : rot 35:sc= 0.529 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -25.151 -15.542 -15.020 1.00 0.00 N ATOM 2 CA GLY A 1 -24.702 -14.357 -15.727 1.00 0.00 C ATOM 3 C GLY A 1 -23.684 -13.560 -14.935 1.00 0.00 C ATOM 4 O GLY A 1 -22.912 -14.123 -14.160 1.00 0.00 O ATOM 0 H1 GLY A 1 -25.307 -16.313 -15.700 1.00 0.00 H new ATOM 0 H2 GLY A 1 -24.428 -15.830 -14.330 1.00 0.00 H new ATOM 0 H3 GLY A 1 -26.040 -15.333 -14.523 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -24.266 -14.651 -16.682 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -25.561 -13.724 -15.950 1.00 0.00 H new ATOM 8 N SER A 2 -23.682 -12.245 -15.132 1.00 0.00 N ATOM 9 CA SER A 2 -22.747 -11.370 -14.434 1.00 0.00 C ATOM 10 C SER A 2 -23.283 -10.991 -13.056 1.00 0.00 C ATOM 11 O SER A 2 -23.270 -9.821 -12.673 1.00 0.00 O ATOM 12 CB SER A 2 -22.486 -10.107 -15.257 1.00 0.00 C ATOM 13 OG SER A 2 -23.701 -9.471 -15.614 1.00 0.00 O ATOM 0 H SER A 2 -24.317 -11.763 -15.768 1.00 0.00 H new ATOM 0 HA SER A 2 -21.810 -11.911 -14.304 1.00 0.00 H new ATOM 0 HB2 SER A 2 -21.866 -9.418 -14.684 1.00 0.00 H new ATOM 0 HB3 SER A 2 -21.928 -10.365 -16.157 1.00 0.00 H new ATOM 0 HG SER A 2 -23.507 -8.666 -16.138 1.00 0.00 H new ATOM 19 N SER A 3 -23.753 -11.990 -12.316 1.00 0.00 N ATOM 20 CA SER A 3 -24.297 -11.763 -10.982 1.00 0.00 C ATOM 21 C SER A 3 -24.421 -13.076 -10.215 1.00 0.00 C ATOM 22 O SER A 3 -24.956 -14.059 -10.727 1.00 0.00 O ATOM 23 CB SER A 3 -25.664 -11.082 -11.075 1.00 0.00 C ATOM 24 OG SER A 3 -25.968 -10.384 -9.881 1.00 0.00 O ATOM 0 H SER A 3 -23.768 -12.964 -12.617 1.00 0.00 H new ATOM 0 HA SER A 3 -23.610 -11.111 -10.442 1.00 0.00 H new ATOM 0 HB2 SER A 3 -25.672 -10.390 -11.917 1.00 0.00 H new ATOM 0 HB3 SER A 3 -26.434 -11.829 -11.269 1.00 0.00 H new ATOM 0 HG SER A 3 -26.846 -9.956 -9.967 1.00 0.00 H new ATOM 30 N GLY A 4 -23.922 -13.084 -8.983 1.00 0.00 N ATOM 31 CA GLY A 4 -23.986 -14.280 -8.164 1.00 0.00 C ATOM 32 C GLY A 4 -22.761 -14.449 -7.288 1.00 0.00 C ATOM 33 O GLY A 4 -21.703 -14.864 -7.761 1.00 0.00 O ATOM 0 H GLY A 4 -23.474 -12.283 -8.537 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -24.876 -14.239 -7.535 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -24.091 -15.153 -8.808 1.00 0.00 H new ATOM 37 N SER A 5 -22.903 -14.126 -6.006 1.00 0.00 N ATOM 38 CA SER A 5 -21.797 -14.239 -5.062 1.00 0.00 C ATOM 39 C SER A 5 -21.070 -15.569 -5.234 1.00 0.00 C ATOM 40 O SER A 5 -19.882 -15.603 -5.556 1.00 0.00 O ATOM 41 CB SER A 5 -22.309 -14.106 -3.627 1.00 0.00 C ATOM 42 OG SER A 5 -22.829 -12.809 -3.388 1.00 0.00 O ATOM 0 H SER A 5 -23.773 -13.784 -5.598 1.00 0.00 H new ATOM 0 HA SER A 5 -21.093 -13.432 -5.265 1.00 0.00 H new ATOM 0 HB2 SER A 5 -23.083 -14.851 -3.444 1.00 0.00 H new ATOM 0 HB3 SER A 5 -21.498 -14.310 -2.928 1.00 0.00 H new ATOM 0 HG SER A 5 -23.151 -12.751 -2.464 1.00 0.00 H new ATOM 48 N SER A 6 -21.793 -16.663 -5.017 1.00 0.00 N ATOM 49 CA SER A 6 -21.217 -17.997 -5.144 1.00 0.00 C ATOM 50 C SER A 6 -19.954 -18.126 -4.298 1.00 0.00 C ATOM 51 O SER A 6 -18.957 -18.701 -4.734 1.00 0.00 O ATOM 52 CB SER A 6 -20.896 -18.300 -6.609 1.00 0.00 C ATOM 53 OG SER A 6 -20.694 -19.688 -6.810 1.00 0.00 O ATOM 0 H SER A 6 -22.778 -16.652 -4.753 1.00 0.00 H new ATOM 0 HA SER A 6 -21.950 -18.718 -4.784 1.00 0.00 H new ATOM 0 HB2 SER A 6 -21.712 -17.952 -7.243 1.00 0.00 H new ATOM 0 HB3 SER A 6 -20.003 -17.752 -6.910 1.00 0.00 H new ATOM 0 HG SER A 6 -20.002 -20.010 -6.196 1.00 0.00 H new ATOM 59 N GLY A 7 -20.004 -17.586 -3.084 1.00 0.00 N ATOM 60 CA GLY A 7 -18.859 -17.650 -2.195 1.00 0.00 C ATOM 61 C GLY A 7 -18.398 -16.279 -1.743 1.00 0.00 C ATOM 62 O GLY A 7 -19.215 -15.404 -1.454 1.00 0.00 O ATOM 0 H GLY A 7 -20.818 -17.105 -2.700 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -19.114 -18.250 -1.322 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -18.038 -18.157 -2.701 1.00 0.00 H new ATOM 66 N THR A 8 -17.083 -16.089 -1.680 1.00 0.00 N ATOM 67 CA THR A 8 -16.514 -14.816 -1.257 1.00 0.00 C ATOM 68 C THR A 8 -15.509 -14.296 -2.278 1.00 0.00 C ATOM 69 O THR A 8 -15.026 -15.047 -3.125 1.00 0.00 O ATOM 70 CB THR A 8 -15.821 -14.938 0.113 1.00 0.00 C ATOM 71 OG1 THR A 8 -14.856 -15.996 0.081 1.00 0.00 O ATOM 72 CG2 THR A 8 -16.837 -15.205 1.213 1.00 0.00 C ATOM 0 H THR A 8 -16.393 -16.801 -1.917 1.00 0.00 H new ATOM 0 HA THR A 8 -17.342 -14.112 -1.176 1.00 0.00 H new ATOM 0 HB THR A 8 -15.319 -13.994 0.326 1.00 0.00 H new ATOM 0 HG1 THR A 8 -14.418 -16.066 0.955 1.00 0.00 H new ATOM 0 HG21 THR A 8 -16.323 -15.287 2.171 1.00 0.00 H new ATOM 0 HG22 THR A 8 -17.553 -14.384 1.254 1.00 0.00 H new ATOM 0 HG23 THR A 8 -17.364 -16.136 1.003 1.00 0.00 H new ATOM 80 N GLY A 9 -15.198 -13.007 -2.193 1.00 0.00 N ATOM 81 CA GLY A 9 -14.251 -12.409 -3.116 1.00 0.00 C ATOM 82 C GLY A 9 -13.161 -11.632 -2.406 1.00 0.00 C ATOM 83 O GLY A 9 -12.964 -10.446 -2.669 1.00 0.00 O ATOM 0 H GLY A 9 -15.585 -12.365 -1.501 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -13.798 -13.192 -3.724 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -14.782 -11.744 -3.797 1.00 0.00 H new ATOM 87 N GLU A 10 -12.451 -12.301 -1.502 1.00 0.00 N ATOM 88 CA GLU A 10 -11.377 -11.663 -0.750 1.00 0.00 C ATOM 89 C GLU A 10 -10.340 -11.057 -1.691 1.00 0.00 C ATOM 90 O GLU A 10 -9.596 -11.776 -2.358 1.00 0.00 O ATOM 91 CB GLU A 10 -10.707 -12.674 0.182 1.00 0.00 C ATOM 92 CG GLU A 10 -9.839 -12.033 1.252 1.00 0.00 C ATOM 93 CD GLU A 10 -10.611 -11.716 2.518 1.00 0.00 C ATOM 94 OE1 GLU A 10 -11.816 -11.404 2.416 1.00 0.00 O ATOM 95 OE2 GLU A 10 -10.010 -11.780 3.611 1.00 0.00 O ATOM 0 H GLU A 10 -12.600 -13.284 -1.273 1.00 0.00 H new ATOM 0 HA GLU A 10 -11.812 -10.862 -0.152 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.477 -13.277 0.664 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.095 -13.353 -0.412 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.013 -12.702 1.493 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.402 -11.115 0.858 1.00 0.00 H new ATOM 102 N ARG A 11 -10.297 -9.729 -1.739 1.00 0.00 N ATOM 103 CA ARG A 11 -9.353 -9.026 -2.599 1.00 0.00 C ATOM 104 C ARG A 11 -8.440 -8.121 -1.777 1.00 0.00 C ATOM 105 O ARG A 11 -8.663 -6.913 -1.686 1.00 0.00 O ATOM 106 CB ARG A 11 -10.102 -8.198 -3.645 1.00 0.00 C ATOM 107 CG ARG A 11 -10.617 -9.019 -4.816 1.00 0.00 C ATOM 108 CD ARG A 11 -11.388 -8.157 -5.803 1.00 0.00 C ATOM 109 NE ARG A 11 -12.576 -7.560 -5.198 1.00 0.00 N ATOM 110 CZ ARG A 11 -13.601 -7.091 -5.899 1.00 0.00 C ATOM 111 NH1 ARG A 11 -13.585 -7.150 -7.224 1.00 0.00 N ATOM 112 NH2 ARG A 11 -14.647 -6.562 -5.275 1.00 0.00 N ATOM 0 H ARG A 11 -10.905 -9.119 -1.192 1.00 0.00 H new ATOM 0 HA ARG A 11 -8.739 -9.770 -3.106 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -10.943 -7.697 -3.166 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -9.440 -7.419 -4.022 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -9.779 -9.495 -5.324 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -11.261 -9.817 -4.447 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -10.738 -7.368 -6.180 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -11.683 -8.763 -6.660 1.00 0.00 H new ATOM 0 HE ARG A 11 -12.620 -7.500 -4.181 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -12.784 -7.557 -7.707 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -14.374 -6.789 -7.760 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -14.663 -6.516 -4.256 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -15.434 -6.202 -5.815 1.00 0.00 H new ATOM 126 N HIS A 12 -7.410 -8.712 -1.180 1.00 0.00 N ATOM 127 CA HIS A 12 -6.462 -7.960 -0.366 1.00 0.00 C ATOM 128 C HIS A 12 -5.221 -7.594 -1.175 1.00 0.00 C ATOM 129 O HIS A 12 -4.445 -8.465 -1.567 1.00 0.00 O ATOM 130 CB HIS A 12 -6.061 -8.769 0.867 1.00 0.00 C ATOM 131 CG HIS A 12 -5.153 -9.920 0.559 1.00 0.00 C ATOM 132 ND1 HIS A 12 -5.587 -11.080 -0.047 1.00 0.00 N ATOM 133 CD2 HIS A 12 -3.826 -10.083 0.774 1.00 0.00 C ATOM 134 CE1 HIS A 12 -4.568 -11.908 -0.189 1.00 0.00 C ATOM 135 NE2 HIS A 12 -3.487 -11.327 0.301 1.00 0.00 N ATOM 0 H HIS A 12 -7.211 -9.710 -1.245 1.00 0.00 H new ATOM 0 HA HIS A 12 -6.949 -7.039 -0.044 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -5.568 -8.108 1.580 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -6.961 -9.147 1.352 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -3.159 -9.368 1.232 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -4.611 -12.893 -0.631 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -2.553 -11.736 0.324 1.00 0.00 H new ATOM 143 N TYR A 13 -5.042 -6.301 -1.423 1.00 0.00 N ATOM 144 CA TYR A 13 -3.898 -5.821 -2.188 1.00 0.00 C ATOM 145 C TYR A 13 -2.721 -5.507 -1.269 1.00 0.00 C ATOM 146 O TYR A 13 -2.807 -4.629 -0.411 1.00 0.00 O ATOM 147 CB TYR A 13 -4.280 -4.575 -2.989 1.00 0.00 C ATOM 148 CG TYR A 13 -5.412 -4.807 -3.964 1.00 0.00 C ATOM 149 CD1 TYR A 13 -6.702 -5.061 -3.514 1.00 0.00 C ATOM 150 CD2 TYR A 13 -5.193 -4.770 -5.335 1.00 0.00 C ATOM 151 CE1 TYR A 13 -7.739 -5.273 -4.401 1.00 0.00 C ATOM 152 CE2 TYR A 13 -6.225 -4.979 -6.230 1.00 0.00 C ATOM 153 CZ TYR A 13 -7.496 -5.231 -5.758 1.00 0.00 C ATOM 154 OH TYR A 13 -8.527 -5.441 -6.645 1.00 0.00 O ATOM 0 H TYR A 13 -5.675 -5.567 -1.105 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.597 -6.610 -2.877 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.564 -3.781 -2.298 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.406 -4.223 -3.537 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.897 -5.093 -2.452 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.199 -4.574 -5.708 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.735 -5.471 -4.034 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.037 -4.945 -7.293 1.00 0.00 H new ATOM 0 HH TYR A 13 -8.188 -5.376 -7.562 1.00 0.00 H new ATOM 164 N GLU A 14 -1.622 -6.232 -1.456 1.00 0.00 N ATOM 165 CA GLU A 14 -0.428 -6.031 -0.644 1.00 0.00 C ATOM 166 C GLU A 14 0.477 -4.968 -1.260 1.00 0.00 C ATOM 167 O GLU A 14 0.414 -4.703 -2.462 1.00 0.00 O ATOM 168 CB GLU A 14 0.341 -7.345 -0.494 1.00 0.00 C ATOM 169 CG GLU A 14 1.136 -7.442 0.797 1.00 0.00 C ATOM 170 CD GLU A 14 1.288 -8.870 1.284 1.00 0.00 C ATOM 171 OE1 GLU A 14 0.253 -9.531 1.512 1.00 0.00 O ATOM 172 OE2 GLU A 14 2.440 -9.326 1.436 1.00 0.00 O ATOM 0 H GLU A 14 -1.534 -6.963 -2.162 1.00 0.00 H new ATOM 0 HA GLU A 14 -0.744 -5.688 0.341 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -0.363 -8.176 -0.540 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.021 -7.457 -1.339 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.124 -7.007 0.644 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.643 -6.850 1.568 1.00 0.00 H new ATOM 179 N CYS A 15 1.317 -4.360 -0.429 1.00 0.00 N ATOM 180 CA CYS A 15 2.234 -3.325 -0.890 1.00 0.00 C ATOM 181 C CYS A 15 3.563 -3.932 -1.329 1.00 0.00 C ATOM 182 O CYS A 15 4.278 -4.533 -0.527 1.00 0.00 O ATOM 183 CB CYS A 15 2.471 -2.295 0.216 1.00 0.00 C ATOM 184 SG CYS A 15 3.479 -0.868 -0.300 1.00 0.00 S ATOM 0 H CYS A 15 1.381 -4.567 0.568 1.00 0.00 H new ATOM 0 HA CYS A 15 1.781 -2.829 -1.748 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.507 -1.934 0.575 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.960 -2.787 1.057 1.00 0.00 H new ATOM 189 N SER A 16 3.888 -3.769 -2.608 1.00 0.00 N ATOM 190 CA SER A 16 5.129 -4.304 -3.155 1.00 0.00 C ATOM 191 C SER A 16 6.339 -3.614 -2.532 1.00 0.00 C ATOM 192 O SER A 16 7.481 -4.003 -2.775 1.00 0.00 O ATOM 193 CB SER A 16 5.157 -4.132 -4.675 1.00 0.00 C ATOM 194 OG SER A 16 6.089 -5.017 -5.271 1.00 0.00 O ATOM 0 H SER A 16 3.309 -3.271 -3.284 1.00 0.00 H new ATOM 0 HA SER A 16 5.175 -5.366 -2.916 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.163 -4.316 -5.083 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.418 -3.103 -4.923 1.00 0.00 H new ATOM 0 HG SER A 16 6.908 -5.040 -4.734 1.00 0.00 H new ATOM 200 N GLU A 17 6.079 -2.588 -1.728 1.00 0.00 N ATOM 201 CA GLU A 17 7.146 -1.843 -1.071 1.00 0.00 C ATOM 202 C GLU A 17 7.496 -2.469 0.276 1.00 0.00 C ATOM 203 O GLU A 17 8.649 -2.822 0.529 1.00 0.00 O ATOM 204 CB GLU A 17 6.734 -0.383 -0.875 1.00 0.00 C ATOM 205 CG GLU A 17 7.903 0.588 -0.893 1.00 0.00 C ATOM 206 CD GLU A 17 8.747 0.460 -2.146 1.00 0.00 C ATOM 207 OE1 GLU A 17 8.302 0.937 -3.211 1.00 0.00 O ATOM 208 OE2 GLU A 17 9.852 -0.115 -2.062 1.00 0.00 O ATOM 0 H GLU A 17 5.139 -2.254 -1.516 1.00 0.00 H new ATOM 0 HA GLU A 17 8.028 -1.881 -1.711 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.030 -0.105 -1.659 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.208 -0.287 0.075 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.525 1.608 -0.816 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.529 0.414 -0.018 1.00 0.00 H new ATOM 215 N CYS A 18 6.494 -2.603 1.138 1.00 0.00 N ATOM 216 CA CYS A 18 6.694 -3.184 2.460 1.00 0.00 C ATOM 217 C CYS A 18 6.082 -4.580 2.539 1.00 0.00 C ATOM 218 O CYS A 18 6.714 -5.520 3.019 1.00 0.00 O ATOM 219 CB CYS A 18 6.079 -2.285 3.534 1.00 0.00 C ATOM 220 SG CYS A 18 4.321 -1.895 3.260 1.00 0.00 S ATOM 0 H CYS A 18 5.534 -2.317 0.944 1.00 0.00 H new ATOM 0 HA CYS A 18 7.767 -3.266 2.635 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.185 -2.771 4.504 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.644 -1.354 3.580 1.00 0.00 H new ATOM 225 N GLY A 19 4.848 -4.707 2.062 1.00 0.00 N ATOM 226 CA GLY A 19 4.171 -5.990 2.087 1.00 0.00 C ATOM 227 C GLY A 19 2.894 -5.957 2.903 1.00 0.00 C ATOM 228 O GLY A 19 2.358 -7.001 3.274 1.00 0.00 O ATOM 0 H GLY A 19 4.305 -3.944 1.658 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.938 -6.294 1.067 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.842 -6.743 2.499 1.00 0.00 H new ATOM 232 N LYS A 20 2.406 -4.754 3.187 1.00 0.00 N ATOM 233 CA LYS A 20 1.185 -4.587 3.965 1.00 0.00 C ATOM 234 C LYS A 20 -0.046 -4.891 3.117 1.00 0.00 C ATOM 235 O LYS A 20 -0.188 -4.381 2.006 1.00 0.00 O ATOM 236 CB LYS A 20 1.098 -3.163 4.518 1.00 0.00 C ATOM 237 CG LYS A 20 0.184 -3.032 5.724 1.00 0.00 C ATOM 238 CD LYS A 20 0.204 -1.622 6.289 1.00 0.00 C ATOM 239 CE LYS A 20 -0.662 -1.508 7.534 1.00 0.00 C ATOM 240 NZ LYS A 20 -0.279 -0.337 8.370 1.00 0.00 N ATOM 0 H LYS A 20 2.839 -3.880 2.889 1.00 0.00 H new ATOM 0 HA LYS A 20 1.215 -5.291 4.796 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.098 -2.828 4.793 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.744 -2.498 3.731 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.835 -3.297 5.440 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.494 -3.738 6.495 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.229 -1.340 6.530 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.150 -0.921 5.533 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.708 -1.419 7.242 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.572 -2.420 8.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -0.892 -0.294 9.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.712 -0.434 8.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.389 0.536 7.816 1.00 0.00 H new ATOM 254 N ALA A 21 -0.935 -5.723 3.650 1.00 0.00 N ATOM 255 CA ALA A 21 -2.156 -6.091 2.943 1.00 0.00 C ATOM 256 C ALA A 21 -3.308 -5.166 3.320 1.00 0.00 C ATOM 257 O ALA A 21 -3.545 -4.901 4.499 1.00 0.00 O ATOM 258 CB ALA A 21 -2.520 -7.538 3.238 1.00 0.00 C ATOM 0 H ALA A 21 -0.833 -6.155 4.568 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.974 -5.984 1.874 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -3.433 -7.800 2.704 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.710 -8.191 2.913 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.678 -7.662 4.309 1.00 0.00 H new ATOM 264 N PHE A 22 -4.022 -4.677 2.312 1.00 0.00 N ATOM 265 CA PHE A 22 -5.150 -3.780 2.537 1.00 0.00 C ATOM 266 C PHE A 22 -6.443 -4.386 2.002 1.00 0.00 C ATOM 267 O PHE A 22 -6.427 -5.419 1.333 1.00 0.00 O ATOM 268 CB PHE A 22 -4.893 -2.427 1.870 1.00 0.00 C ATOM 269 CG PHE A 22 -3.665 -1.729 2.382 1.00 0.00 C ATOM 270 CD1 PHE A 22 -2.412 -2.056 1.891 1.00 0.00 C ATOM 271 CD2 PHE A 22 -3.765 -0.746 3.353 1.00 0.00 C ATOM 272 CE1 PHE A 22 -1.280 -1.416 2.360 1.00 0.00 C ATOM 273 CE2 PHE A 22 -2.637 -0.103 3.826 1.00 0.00 C ATOM 274 CZ PHE A 22 -1.393 -0.437 3.329 1.00 0.00 C ATOM 0 H PHE A 22 -3.840 -4.887 1.331 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.257 -3.634 3.612 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.796 -2.574 0.794 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.759 -1.784 2.027 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.318 -2.820 1.133 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.735 -0.479 3.745 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.308 -1.681 1.970 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.729 0.661 4.584 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.510 0.065 3.696 1.00 0.00 H new ATOM 284 N ALA A 23 -7.563 -3.737 2.303 1.00 0.00 N ATOM 285 CA ALA A 23 -8.866 -4.210 1.851 1.00 0.00 C ATOM 286 C ALA A 23 -9.239 -3.592 0.508 1.00 0.00 C ATOM 287 O ALA A 23 -9.709 -4.284 -0.395 1.00 0.00 O ATOM 288 CB ALA A 23 -9.930 -3.898 2.892 1.00 0.00 C ATOM 0 H ALA A 23 -7.594 -2.882 2.858 1.00 0.00 H new ATOM 0 HA ALA A 23 -8.808 -5.290 1.720 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -10.898 -4.257 2.542 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -9.678 -4.393 3.830 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -9.978 -2.821 3.051 1.00 0.00 H new ATOM 294 N ARG A 24 -9.028 -2.286 0.384 1.00 0.00 N ATOM 295 CA ARG A 24 -9.345 -1.575 -0.849 1.00 0.00 C ATOM 296 C ARG A 24 -8.079 -1.286 -1.650 1.00 0.00 C ATOM 297 O ARG A 24 -7.004 -1.086 -1.084 1.00 0.00 O ATOM 298 CB ARG A 24 -10.072 -0.266 -0.535 1.00 0.00 C ATOM 299 CG ARG A 24 -11.251 -0.436 0.410 1.00 0.00 C ATOM 300 CD ARG A 24 -11.475 0.811 1.251 1.00 0.00 C ATOM 301 NE ARG A 24 -12.774 0.796 1.917 1.00 0.00 N ATOM 302 CZ ARG A 24 -13.071 -0.010 2.931 1.00 0.00 C ATOM 303 NH1 ARG A 24 -12.165 -0.862 3.392 1.00 0.00 N ATOM 304 NH2 ARG A 24 -14.275 0.035 3.485 1.00 0.00 N ATOM 0 H ARG A 24 -8.639 -1.699 1.122 1.00 0.00 H new ATOM 0 HA ARG A 24 -9.997 -2.210 -1.448 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -9.364 0.437 -0.096 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.425 0.177 -1.467 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -12.151 -0.655 -0.165 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.075 -1.290 1.064 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -10.685 0.891 1.998 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -11.403 1.694 0.616 1.00 0.00 H new ATOM 0 HE ARG A 24 -13.493 1.439 1.586 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.238 -0.900 2.968 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.395 -1.480 4.170 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -14.974 0.689 3.133 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.502 -0.584 4.263 1.00 0.00 H new ATOM 318 N LYS A 25 -8.214 -1.266 -2.972 1.00 0.00 N ATOM 319 CA LYS A 25 -7.082 -1.001 -3.853 1.00 0.00 C ATOM 320 C LYS A 25 -6.574 0.425 -3.671 1.00 0.00 C ATOM 321 O LYS A 25 -5.392 0.644 -3.402 1.00 0.00 O ATOM 322 CB LYS A 25 -7.482 -1.229 -5.312 1.00 0.00 C ATOM 323 CG LYS A 25 -6.449 -0.733 -6.310 1.00 0.00 C ATOM 324 CD LYS A 25 -5.243 -1.655 -6.370 1.00 0.00 C ATOM 325 CE LYS A 25 -4.197 -1.142 -7.348 1.00 0.00 C ATOM 326 NZ LYS A 25 -3.019 -2.049 -7.427 1.00 0.00 N ATOM 0 H LYS A 25 -9.096 -1.430 -3.457 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.279 -1.690 -3.591 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.648 -2.294 -5.472 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.430 -0.726 -5.503 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.902 -0.661 -7.299 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.127 0.271 -6.033 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -4.802 -1.744 -5.377 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.562 -2.654 -6.668 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -4.644 -1.040 -8.337 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.870 -0.148 -7.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -2.329 -1.664 -8.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -2.577 -2.127 -6.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.327 -2.991 -7.744 1.00 0.00 H new ATOM 340 N SER A 26 -7.473 1.393 -3.819 1.00 0.00 N ATOM 341 CA SER A 26 -7.114 2.799 -3.673 1.00 0.00 C ATOM 342 C SER A 26 -6.374 3.037 -2.361 1.00 0.00 C ATOM 343 O SER A 26 -5.337 3.702 -2.330 1.00 0.00 O ATOM 344 CB SER A 26 -8.367 3.675 -3.732 1.00 0.00 C ATOM 345 OG SER A 26 -9.236 3.396 -2.648 1.00 0.00 O ATOM 0 H SER A 26 -8.455 1.229 -4.040 1.00 0.00 H new ATOM 0 HA SER A 26 -6.452 3.068 -4.496 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.081 4.727 -3.711 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.889 3.505 -4.674 1.00 0.00 H new ATOM 0 HG SER A 26 -10.028 3.970 -2.708 1.00 0.00 H new ATOM 351 N THR A 27 -6.914 2.490 -1.276 1.00 0.00 N ATOM 352 CA THR A 27 -6.307 2.643 0.040 1.00 0.00 C ATOM 353 C THR A 27 -4.804 2.395 -0.015 1.00 0.00 C ATOM 354 O THR A 27 -4.010 3.231 0.418 1.00 0.00 O ATOM 355 CB THR A 27 -6.937 1.681 1.065 1.00 0.00 C ATOM 356 OG1 THR A 27 -8.308 2.031 1.286 1.00 0.00 O ATOM 357 CG2 THR A 27 -6.179 1.723 2.383 1.00 0.00 C ATOM 0 H THR A 27 -7.771 1.937 -1.283 1.00 0.00 H new ATOM 0 HA THR A 27 -6.492 3.670 0.355 1.00 0.00 H new ATOM 0 HB THR A 27 -6.881 0.669 0.664 1.00 0.00 H new ATOM 0 HG1 THR A 27 -8.610 1.649 2.136 1.00 0.00 H new ATOM 0 HG21 THR A 27 -6.642 1.036 3.091 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.143 1.429 2.216 1.00 0.00 H new ATOM 0 HG23 THR A 27 -6.208 2.735 2.787 1.00 0.00 H new ATOM 365 N LEU A 28 -4.419 1.242 -0.550 1.00 0.00 N ATOM 366 CA LEU A 28 -3.009 0.883 -0.663 1.00 0.00 C ATOM 367 C LEU A 28 -2.202 2.030 -1.262 1.00 0.00 C ATOM 368 O LEU A 28 -1.174 2.431 -0.716 1.00 0.00 O ATOM 369 CB LEU A 28 -2.849 -0.372 -1.523 1.00 0.00 C ATOM 370 CG LEU A 28 -1.429 -0.687 -1.993 1.00 0.00 C ATOM 371 CD1 LEU A 28 -0.492 -0.827 -0.803 1.00 0.00 C ATOM 372 CD2 LEU A 28 -1.415 -1.953 -2.837 1.00 0.00 C ATOM 0 H LEU A 28 -5.063 0.539 -0.913 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.630 0.680 0.339 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -3.221 -1.226 -0.957 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -3.487 -0.270 -2.401 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.079 0.141 -2.610 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.514 -1.051 -1.157 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.479 0.105 -0.239 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -0.839 -1.636 -0.160 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.396 -2.162 -3.163 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.785 -2.790 -2.244 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.054 -1.816 -3.709 1.00 0.00 H new ATOM 384 N ILE A 29 -2.676 2.556 -2.387 1.00 0.00 N ATOM 385 CA ILE A 29 -2.000 3.659 -3.058 1.00 0.00 C ATOM 386 C ILE A 29 -1.684 4.787 -2.081 1.00 0.00 C ATOM 387 O ILE A 29 -0.542 5.233 -1.981 1.00 0.00 O ATOM 388 CB ILE A 29 -2.848 4.220 -4.214 1.00 0.00 C ATOM 389 CG1 ILE A 29 -2.823 3.261 -5.406 1.00 0.00 C ATOM 390 CG2 ILE A 29 -2.344 5.596 -4.623 1.00 0.00 C ATOM 391 CD1 ILE A 29 -3.764 2.086 -5.257 1.00 0.00 C ATOM 0 H ILE A 29 -3.525 2.236 -2.852 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.070 3.259 -3.461 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.879 4.319 -3.873 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -3.083 3.812 -6.310 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -1.808 2.888 -5.540 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.954 5.979 -5.441 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.410 6.275 -3.773 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.306 5.522 -4.948 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.693 1.449 -6.139 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.492 1.512 -4.372 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -4.786 2.449 -5.153 1.00 0.00 H new ATOM 403 N MET A 30 -2.705 5.241 -1.361 1.00 0.00 N ATOM 404 CA MET A 30 -2.535 6.315 -0.389 1.00 0.00 C ATOM 405 C MET A 30 -1.431 5.977 0.608 1.00 0.00 C ATOM 406 O MET A 30 -0.700 6.858 1.062 1.00 0.00 O ATOM 407 CB MET A 30 -3.848 6.570 0.355 1.00 0.00 C ATOM 408 CG MET A 30 -5.069 6.572 -0.551 1.00 0.00 C ATOM 409 SD MET A 30 -4.849 7.609 -2.010 1.00 0.00 S ATOM 410 CE MET A 30 -5.783 6.683 -3.226 1.00 0.00 C ATOM 0 H MET A 30 -3.657 4.883 -1.432 1.00 0.00 H new ATOM 0 HA MET A 30 -2.249 7.218 -0.929 1.00 0.00 H new ATOM 0 HB2 MET A 30 -3.976 5.806 1.122 1.00 0.00 H new ATOM 0 HB3 MET A 30 -3.785 7.529 0.868 1.00 0.00 H new ATOM 0 HG2 MET A 30 -5.285 5.551 -0.865 1.00 0.00 H new ATOM 0 HG3 MET A 30 -5.934 6.922 0.012 1.00 0.00 H new ATOM 0 HE1 MET A 30 -6.421 7.363 -3.790 1.00 0.00 H new ATOM 0 HE2 MET A 30 -5.096 6.181 -3.907 1.00 0.00 H new ATOM 0 HE3 MET A 30 -6.401 5.940 -2.722 1.00 0.00 H new ATOM 420 N HIS A 31 -1.314 4.696 0.943 1.00 0.00 N ATOM 421 CA HIS A 31 -0.298 4.242 1.886 1.00 0.00 C ATOM 422 C HIS A 31 1.093 4.315 1.263 1.00 0.00 C ATOM 423 O HIS A 31 2.005 4.916 1.830 1.00 0.00 O ATOM 424 CB HIS A 31 -0.593 2.811 2.336 1.00 0.00 C ATOM 425 CG HIS A 31 0.631 2.044 2.734 1.00 0.00 C ATOM 426 ND1 HIS A 31 1.089 1.978 4.033 1.00 0.00 N ATOM 427 CD2 HIS A 31 1.492 1.306 1.995 1.00 0.00 C ATOM 428 CE1 HIS A 31 2.180 1.235 4.076 1.00 0.00 C ATOM 429 NE2 HIS A 31 2.446 0.814 2.853 1.00 0.00 N ATOM 0 H HIS A 31 -1.910 3.954 0.576 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.323 4.901 2.754 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.284 2.839 3.178 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.097 2.281 1.528 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.653 2.432 4.836 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.439 1.136 0.930 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.757 1.010 4.961 1.00 0.00 H new ATOM 437 N GLN A 32 1.246 3.700 0.095 1.00 0.00 N ATOM 438 CA GLN A 32 2.526 3.695 -0.604 1.00 0.00 C ATOM 439 C GLN A 32 3.190 5.067 -0.533 1.00 0.00 C ATOM 440 O GLN A 32 4.415 5.176 -0.569 1.00 0.00 O ATOM 441 CB GLN A 32 2.332 3.284 -2.064 1.00 0.00 C ATOM 442 CG GLN A 32 1.995 1.813 -2.243 1.00 0.00 C ATOM 443 CD GLN A 32 1.906 1.407 -3.701 1.00 0.00 C ATOM 444 OE1 GLN A 32 1.275 2.089 -4.509 1.00 0.00 O ATOM 445 NE2 GLN A 32 2.538 0.291 -4.045 1.00 0.00 N ATOM 0 H GLN A 32 0.500 3.199 -0.387 1.00 0.00 H new ATOM 0 HA GLN A 32 3.177 2.971 -0.114 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.535 3.886 -2.499 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.242 3.510 -2.620 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.754 1.208 -1.747 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.046 1.599 -1.752 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.049 -0.243 -3.342 1.00 0.00 H new ATOM 0 HE22 GLN A 32 2.512 -0.032 -5.012 1.00 0.00 H new ATOM 454 N ARG A 33 2.372 6.110 -0.432 1.00 0.00 N ATOM 455 CA ARG A 33 2.881 7.474 -0.358 1.00 0.00 C ATOM 456 C ARG A 33 3.934 7.603 0.738 1.00 0.00 C ATOM 457 O ARG A 33 4.980 8.221 0.538 1.00 0.00 O ATOM 458 CB ARG A 33 1.736 8.454 -0.098 1.00 0.00 C ATOM 459 CG ARG A 33 0.746 8.553 -1.247 1.00 0.00 C ATOM 460 CD ARG A 33 -0.475 9.375 -0.862 1.00 0.00 C ATOM 461 NE ARG A 33 -0.130 10.764 -0.571 1.00 0.00 N ATOM 462 CZ ARG A 33 -0.904 11.582 0.134 1.00 0.00 C ATOM 463 NH1 ARG A 33 -2.061 11.151 0.618 1.00 0.00 N ATOM 464 NH2 ARG A 33 -0.521 12.832 0.356 1.00 0.00 N ATOM 0 H ARG A 33 1.355 6.036 -0.400 1.00 0.00 H new ATOM 0 HA ARG A 33 3.346 7.714 -1.314 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.204 8.148 0.803 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.152 9.442 0.098 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.233 9.006 -2.110 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.433 7.553 -1.546 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.203 9.344 -1.673 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.952 8.929 0.011 1.00 0.00 H new ATOM 0 HE ARG A 33 0.754 11.126 -0.929 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -2.358 10.190 0.449 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.654 11.781 1.159 1.00 0.00 H new ATOM 0 HH21 ARG A 33 0.369 13.166 -0.015 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -1.116 13.459 0.897 1.00 0.00 H new ATOM 478 N ILE A 34 3.650 7.016 1.896 1.00 0.00 N ATOM 479 CA ILE A 34 4.573 7.065 3.023 1.00 0.00 C ATOM 480 C ILE A 34 5.995 6.736 2.584 1.00 0.00 C ATOM 481 O ILE A 34 6.962 7.302 3.097 1.00 0.00 O ATOM 482 CB ILE A 34 4.153 6.088 4.138 1.00 0.00 C ATOM 483 CG1 ILE A 34 4.565 4.660 3.775 1.00 0.00 C ATOM 484 CG2 ILE A 34 2.652 6.169 4.375 1.00 0.00 C ATOM 485 CD1 ILE A 34 4.157 3.633 4.808 1.00 0.00 C ATOM 0 H ILE A 34 2.788 6.501 2.078 1.00 0.00 H new ATOM 0 HA ILE A 34 4.542 8.083 3.412 1.00 0.00 H new ATOM 0 HB ILE A 34 4.662 6.370 5.060 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.121 4.395 2.816 1.00 0.00 H new ATOM 0 HG13 ILE A 34 5.647 4.624 3.646 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.370 5.473 5.165 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.385 7.183 4.672 1.00 0.00 H new ATOM 0 HG23 ILE A 34 2.124 5.909 3.457 1.00 0.00 H new ATOM 0 HD11 ILE A 34 4.481 2.644 4.485 1.00 0.00 H new ATOM 0 HD12 ILE A 34 4.623 3.874 5.764 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.073 3.641 4.920 1.00 0.00 H new ATOM 497 N HIS A 35 6.117 5.820 1.629 1.00 0.00 N ATOM 498 CA HIS A 35 7.422 5.417 1.118 1.00 0.00 C ATOM 499 C HIS A 35 8.061 6.543 0.310 1.00 0.00 C ATOM 500 O HIS A 35 9.133 7.039 0.656 1.00 0.00 O ATOM 501 CB HIS A 35 7.290 4.164 0.252 1.00 0.00 C ATOM 502 CG HIS A 35 6.813 2.961 1.007 1.00 0.00 C ATOM 503 ND1 HIS A 35 7.453 2.472 2.126 1.00 0.00 N ATOM 504 CD2 HIS A 35 5.750 2.150 0.799 1.00 0.00 C ATOM 505 CE1 HIS A 35 6.806 1.411 2.572 1.00 0.00 C ATOM 506 NE2 HIS A 35 5.768 1.194 1.785 1.00 0.00 N ATOM 0 H HIS A 35 5.328 5.343 1.193 1.00 0.00 H new ATOM 0 HA HIS A 35 8.065 5.195 1.970 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.598 4.368 -0.565 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.257 3.940 -0.198 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.295 2.868 2.544 1.00 0.00 H new ATOM 0 HD2 HIS A 35 5.023 2.238 0.005 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.079 0.821 3.434 1.00 0.00 H new ATOM 514 N THR A 36 7.394 6.942 -0.769 1.00 0.00 N ATOM 515 CA THR A 36 7.897 8.007 -1.627 1.00 0.00 C ATOM 516 C THR A 36 7.760 9.367 -0.952 1.00 0.00 C ATOM 517 O THR A 36 6.681 9.958 -0.938 1.00 0.00 O ATOM 518 CB THR A 36 7.154 8.039 -2.976 1.00 0.00 C ATOM 519 OG1 THR A 36 7.704 9.062 -3.814 1.00 0.00 O ATOM 520 CG2 THR A 36 5.668 8.289 -2.770 1.00 0.00 C ATOM 0 H THR A 36 6.504 6.543 -1.069 1.00 0.00 H new ATOM 0 HA THR A 36 8.952 7.798 -1.806 1.00 0.00 H new ATOM 0 HB THR A 36 7.279 7.069 -3.458 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.227 9.075 -4.670 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.165 8.307 -3.737 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.247 7.493 -2.157 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.526 9.247 -2.269 1.00 0.00 H new ATOM 528 N GLY A 37 8.862 9.859 -0.394 1.00 0.00 N ATOM 529 CA GLY A 37 8.843 11.147 0.275 1.00 0.00 C ATOM 530 C GLY A 37 9.811 11.210 1.439 1.00 0.00 C ATOM 531 O GLY A 37 10.784 10.458 1.487 1.00 0.00 O ATOM 0 H GLY A 37 9.767 9.389 -0.393 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.091 11.929 -0.442 1.00 0.00 H new ATOM 0 HA3 GLY A 37 7.834 11.352 0.634 1.00 0.00 H new ATOM 535 N GLU A 38 9.546 12.111 2.380 1.00 0.00 N ATOM 536 CA GLU A 38 10.404 12.270 3.548 1.00 0.00 C ATOM 537 C GLU A 38 11.873 12.106 3.171 1.00 0.00 C ATOM 538 O GLU A 38 12.645 11.477 3.895 1.00 0.00 O ATOM 539 CB GLU A 38 10.026 11.254 4.628 1.00 0.00 C ATOM 540 CG GLU A 38 10.713 11.499 5.961 1.00 0.00 C ATOM 541 CD GLU A 38 9.994 10.833 7.119 1.00 0.00 C ATOM 542 OE1 GLU A 38 10.178 9.612 7.306 1.00 0.00 O ATOM 543 OE2 GLU A 38 9.249 11.532 7.836 1.00 0.00 O ATOM 0 H GLU A 38 8.744 12.741 2.356 1.00 0.00 H new ATOM 0 HA GLU A 38 10.258 13.277 3.940 1.00 0.00 H new ATOM 0 HB2 GLU A 38 8.946 11.278 4.775 1.00 0.00 H new ATOM 0 HB3 GLU A 38 10.278 10.253 4.278 1.00 0.00 H new ATOM 0 HG2 GLU A 38 11.737 11.127 5.912 1.00 0.00 H new ATOM 0 HG3 GLU A 38 10.772 12.572 6.143 1.00 0.00 H new ATOM 550 N LYS A 39 12.252 12.675 2.032 1.00 0.00 N ATOM 551 CA LYS A 39 13.628 12.593 1.556 1.00 0.00 C ATOM 552 C LYS A 39 14.613 12.815 2.700 1.00 0.00 C ATOM 553 O LYS A 39 14.365 13.591 3.623 1.00 0.00 O ATOM 554 CB LYS A 39 13.870 13.626 0.453 1.00 0.00 C ATOM 555 CG LYS A 39 13.167 13.298 -0.852 1.00 0.00 C ATOM 556 CD LYS A 39 12.915 14.547 -1.679 1.00 0.00 C ATOM 557 CE LYS A 39 11.824 14.320 -2.714 1.00 0.00 C ATOM 558 NZ LYS A 39 10.476 14.225 -2.088 1.00 0.00 N ATOM 0 H LYS A 39 11.625 13.198 1.421 1.00 0.00 H new ATOM 0 HA LYS A 39 13.787 11.594 1.151 1.00 0.00 H new ATOM 0 HB2 LYS A 39 13.534 14.603 0.801 1.00 0.00 H new ATOM 0 HB3 LYS A 39 14.941 13.704 0.269 1.00 0.00 H new ATOM 0 HG2 LYS A 39 13.772 12.597 -1.426 1.00 0.00 H new ATOM 0 HG3 LYS A 39 12.219 12.803 -0.641 1.00 0.00 H new ATOM 0 HD2 LYS A 39 12.629 15.368 -1.022 1.00 0.00 H new ATOM 0 HD3 LYS A 39 13.836 14.845 -2.179 1.00 0.00 H new ATOM 0 HE2 LYS A 39 11.832 15.137 -3.436 1.00 0.00 H new ATOM 0 HE3 LYS A 39 12.033 13.404 -3.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 9.745 14.359 -2.816 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 10.361 13.288 -1.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 10.379 14.961 -1.360 1.00 0.00 H new ATOM 572 N PRO A 40 15.759 12.120 2.638 1.00 0.00 N ATOM 573 CA PRO A 40 16.805 12.227 3.660 1.00 0.00 C ATOM 574 C PRO A 40 17.509 13.579 3.630 1.00 0.00 C ATOM 575 O PRO A 40 18.035 13.993 2.597 1.00 0.00 O ATOM 576 CB PRO A 40 17.780 11.108 3.286 1.00 0.00 C ATOM 577 CG PRO A 40 17.576 10.899 1.826 1.00 0.00 C ATOM 578 CD PRO A 40 16.122 11.178 1.566 1.00 0.00 C ATOM 0 HA PRO A 40 16.401 12.140 4.668 1.00 0.00 H new ATOM 0 HB2 PRO A 40 18.810 11.391 3.505 1.00 0.00 H new ATOM 0 HB3 PRO A 40 17.573 10.198 3.849 1.00 0.00 H new ATOM 0 HG2 PRO A 40 18.211 11.566 1.244 1.00 0.00 H new ATOM 0 HG3 PRO A 40 17.835 9.880 1.538 1.00 0.00 H new ATOM 0 HD2 PRO A 40 15.967 11.613 0.579 1.00 0.00 H new ATOM 0 HD3 PRO A 40 15.524 10.268 1.611 1.00 0.00 H new ATOM 586 N SER A 41 17.515 14.263 4.770 1.00 0.00 N ATOM 587 CA SER A 41 18.152 15.571 4.873 1.00 0.00 C ATOM 588 C SER A 41 19.205 15.576 5.977 1.00 0.00 C ATOM 589 O SER A 41 19.055 14.906 6.997 1.00 0.00 O ATOM 590 CB SER A 41 17.104 16.652 5.146 1.00 0.00 C ATOM 591 OG SER A 41 16.502 16.469 6.416 1.00 0.00 O ATOM 0 H SER A 41 17.086 13.933 5.635 1.00 0.00 H new ATOM 0 HA SER A 41 18.644 15.784 3.924 1.00 0.00 H new ATOM 0 HB2 SER A 41 17.571 17.636 5.100 1.00 0.00 H new ATOM 0 HB3 SER A 41 16.339 16.626 4.370 1.00 0.00 H new ATOM 0 HG SER A 41 15.837 17.173 6.568 1.00 0.00 H new ATOM 597 N GLY A 42 20.273 16.339 5.763 1.00 0.00 N ATOM 598 CA GLY A 42 21.337 16.419 6.747 1.00 0.00 C ATOM 599 C GLY A 42 20.932 17.208 7.976 1.00 0.00 C ATOM 600 O GLY A 42 20.736 16.656 9.059 1.00 0.00 O ATOM 0 H GLY A 42 20.420 16.903 4.926 1.00 0.00 H new ATOM 0 HA2 GLY A 42 21.628 15.412 7.045 1.00 0.00 H new ATOM 0 HA3 GLY A 42 22.213 16.883 6.294 1.00 0.00 H new ATOM 604 N PRO A 43 20.802 18.534 7.816 1.00 0.00 N ATOM 605 CA PRO A 43 20.418 19.429 8.911 1.00 0.00 C ATOM 606 C PRO A 43 18.965 19.240 9.333 1.00 0.00 C ATOM 607 O PRO A 43 18.059 19.853 8.768 1.00 0.00 O ATOM 608 CB PRO A 43 20.624 20.825 8.317 1.00 0.00 C ATOM 609 CG PRO A 43 20.485 20.635 6.846 1.00 0.00 C ATOM 610 CD PRO A 43 21.020 19.260 6.554 1.00 0.00 C ATOM 0 HA PRO A 43 21.002 19.243 9.812 1.00 0.00 H new ATOM 0 HB2 PRO A 43 19.884 21.530 8.697 1.00 0.00 H new ATOM 0 HB3 PRO A 43 21.605 21.224 8.574 1.00 0.00 H new ATOM 0 HG2 PRO A 43 19.443 20.722 6.538 1.00 0.00 H new ATOM 0 HG3 PRO A 43 21.043 21.395 6.300 1.00 0.00 H new ATOM 0 HD2 PRO A 43 20.491 18.791 5.724 1.00 0.00 H new ATOM 0 HD3 PRO A 43 22.076 19.289 6.284 1.00 0.00 H new ATOM 618 N SER A 44 18.749 18.386 10.329 1.00 0.00 N ATOM 619 CA SER A 44 17.405 18.113 10.824 1.00 0.00 C ATOM 620 C SER A 44 16.727 19.398 11.291 1.00 0.00 C ATOM 621 O SER A 44 17.176 20.040 12.240 1.00 0.00 O ATOM 622 CB SER A 44 17.457 17.104 11.972 1.00 0.00 C ATOM 623 OG SER A 44 18.282 17.571 13.025 1.00 0.00 O ATOM 0 H SER A 44 19.488 17.872 10.809 1.00 0.00 H new ATOM 0 HA SER A 44 16.821 17.691 10.006 1.00 0.00 H new ATOM 0 HB2 SER A 44 16.450 16.924 12.348 1.00 0.00 H new ATOM 0 HB3 SER A 44 17.836 16.150 11.605 1.00 0.00 H new ATOM 0 HG SER A 44 18.151 18.535 13.140 1.00 0.00 H new ATOM 629 N SER A 45 15.642 19.766 10.617 1.00 0.00 N ATOM 630 CA SER A 45 14.903 20.975 10.959 1.00 0.00 C ATOM 631 C SER A 45 13.402 20.761 10.790 1.00 0.00 C ATOM 632 O SER A 45 12.921 20.504 9.687 1.00 0.00 O ATOM 633 CB SER A 45 15.364 22.144 10.087 1.00 0.00 C ATOM 634 OG SER A 45 15.081 21.903 8.720 1.00 0.00 O ATOM 0 H SER A 45 15.255 19.244 9.831 1.00 0.00 H new ATOM 0 HA SER A 45 15.103 21.210 12.004 1.00 0.00 H new ATOM 0 HB2 SER A 45 14.867 23.060 10.408 1.00 0.00 H new ATOM 0 HB3 SER A 45 16.435 22.299 10.218 1.00 0.00 H new ATOM 0 HG SER A 45 14.244 21.399 8.643 1.00 0.00 H new ATOM 640 N GLY A 46 12.666 20.869 11.892 1.00 0.00 N ATOM 641 CA GLY A 46 11.228 20.684 11.845 1.00 0.00 C ATOM 642 C GLY A 46 10.731 19.728 12.912 1.00 0.00 C ATOM 643 O GLY A 46 11.107 19.879 14.074 1.00 0.00 O ATOM 0 H GLY A 46 13.041 21.081 12.817 1.00 0.00 H new ATOM 0 HA2 GLY A 46 10.736 21.649 11.969 1.00 0.00 H new ATOM 0 HA3 GLY A 46 10.945 20.306 10.863 1.00 0.00 H new TER 647 GLY A 46 HETATM 648 ZN ZN A 181 4.096 0.007 1.837 1.00 0.00 ZN