USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 169 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 Set 1.1: A 10 GLN : amide:sc= 0.0645 K(o=0.13,f=-0.55) USER MOD Set 1.2: A 18 LYS NZ :NH3+ -176:sc= 0.0624 (180deg=0) USER MOD Single : A 5 CYS SG : rot 180:sc= -0.109 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 MET CE :methyl -153:sc= -0.227 (180deg=-0.946) USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=-0.0031) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= -0.089 X(o=-0.089,f=0) USER MOD Single : A 22 LYS NZ :NH3+ -107:sc= -0.515 (180deg=-2.09!) USER MOD ----------------------------------------------------------------- ATOM 59 N CYS A 5 6.644 0.892 1.589 1.00 0.00 N ATOM 60 CA CYS A 5 7.434 0.241 2.627 1.00 0.00 C ATOM 61 C CYS A 5 8.733 -0.315 2.053 1.00 0.00 C ATOM 62 O CYS A 5 9.773 -0.298 2.712 1.00 0.00 O ATOM 63 CB CYS A 5 6.629 -0.885 3.279 1.00 0.00 C ATOM 64 SG CYS A 5 5.986 -2.118 2.103 1.00 0.00 S ATOM 0 HA CYS A 5 7.681 0.987 3.382 1.00 0.00 H new ATOM 0 HB2 CYS A 5 7.259 -1.391 4.011 1.00 0.00 H new ATOM 0 HB3 CYS A 5 5.793 -0.449 3.826 1.00 0.00 H new ATOM 0 HG CYS A 5 5.322 -3.029 2.750 1.00 0.00 H new ATOM 69 N TYR A 6 8.666 -0.808 0.821 1.00 0.00 N ATOM 70 CA TYR A 6 9.836 -1.371 0.158 1.00 0.00 C ATOM 71 C TYR A 6 10.958 -0.341 0.065 1.00 0.00 C ATOM 72 O TYR A 6 12.135 -0.675 0.202 1.00 0.00 O ATOM 73 CB TYR A 6 9.467 -1.867 -1.241 1.00 0.00 C ATOM 74 CG TYR A 6 10.664 -2.227 -2.092 1.00 0.00 C ATOM 75 CD1 TYR A 6 10.932 -1.545 -3.272 1.00 0.00 C ATOM 76 CD2 TYR A 6 11.526 -3.249 -1.716 1.00 0.00 C ATOM 77 CE1 TYR A 6 12.024 -1.870 -4.053 1.00 0.00 C ATOM 78 CE2 TYR A 6 12.622 -3.581 -2.490 1.00 0.00 C ATOM 79 CZ TYR A 6 12.866 -2.889 -3.657 1.00 0.00 C ATOM 80 OH TYR A 6 13.955 -3.217 -4.432 1.00 0.00 O ATOM 0 H TYR A 6 7.813 -0.829 0.261 1.00 0.00 H new ATOM 0 HA TYR A 6 10.189 -2.213 0.753 1.00 0.00 H new ATOM 0 HB2 TYR A 6 8.822 -2.740 -1.149 1.00 0.00 H new ATOM 0 HB3 TYR A 6 8.889 -1.096 -1.750 1.00 0.00 H new ATOM 0 HD1 TYR A 6 10.275 -0.747 -3.584 1.00 0.00 H new ATOM 0 HD2 TYR A 6 11.337 -3.794 -0.803 1.00 0.00 H new ATOM 0 HE1 TYR A 6 12.218 -1.330 -4.968 1.00 0.00 H new ATOM 0 HE2 TYR A 6 13.283 -4.378 -2.182 1.00 0.00 H new ATOM 0 HH TYR A 6 14.445 -3.954 -4.012 1.00 0.00 H new ATOM 90 N ARG A 7 10.584 0.912 -0.168 1.00 0.00 N ATOM 91 CA ARG A 7 11.557 1.992 -0.280 1.00 0.00 C ATOM 92 C ARG A 7 12.445 2.055 0.960 1.00 0.00 C ATOM 93 O ARG A 7 13.630 2.374 0.871 1.00 0.00 O ATOM 94 CB ARG A 7 10.845 3.331 -0.479 1.00 0.00 C ATOM 95 CG ARG A 7 10.304 3.530 -1.885 1.00 0.00 C ATOM 96 CD ARG A 7 9.068 4.416 -1.886 1.00 0.00 C ATOM 97 NE ARG A 7 9.212 5.556 -2.788 1.00 0.00 N ATOM 98 CZ ARG A 7 9.965 6.616 -2.518 1.00 0.00 C ATOM 99 NH1 ARG A 7 10.638 6.682 -1.378 1.00 0.00 N ATOM 100 NH2 ARG A 7 10.046 7.613 -3.390 1.00 0.00 N ATOM 0 H ARG A 7 9.614 1.205 -0.283 1.00 0.00 H new ATOM 0 HA ARG A 7 12.186 1.791 -1.147 1.00 0.00 H new ATOM 0 HB2 ARG A 7 10.022 3.404 0.232 1.00 0.00 H new ATOM 0 HB3 ARG A 7 11.539 4.140 -0.248 1.00 0.00 H new ATOM 0 HG2 ARG A 7 11.075 3.978 -2.513 1.00 0.00 H new ATOM 0 HG3 ARG A 7 10.060 2.562 -2.322 1.00 0.00 H new ATOM 0 HD2 ARG A 7 8.200 3.827 -2.182 1.00 0.00 H new ATOM 0 HD3 ARG A 7 8.879 4.776 -0.875 1.00 0.00 H new ATOM 0 HE ARG A 7 8.706 5.537 -3.674 1.00 0.00 H new ATOM 0 HH11 ARG A 7 10.578 5.917 -0.706 1.00 0.00 H new ATOM 0 HH12 ARG A 7 11.216 7.497 -1.173 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.530 7.566 -4.268 1.00 0.00 H new ATOM 0 HH22 ARG A 7 10.625 8.427 -3.182 1.00 0.00 H new ATOM 114 N MET A 8 11.862 1.749 2.114 1.00 0.00 N ATOM 115 CA MET A 8 12.600 1.770 3.372 1.00 0.00 C ATOM 116 C MET A 8 13.698 0.710 3.376 1.00 0.00 C ATOM 117 O MET A 8 14.743 0.887 4.003 1.00 0.00 O ATOM 118 CB MET A 8 11.651 1.542 4.549 1.00 0.00 C ATOM 119 CG MET A 8 12.253 1.910 5.896 1.00 0.00 C ATOM 120 SD MET A 8 11.007 2.403 7.102 1.00 0.00 S ATOM 121 CE MET A 8 10.385 3.906 6.352 1.00 0.00 C ATOM 0 H MET A 8 10.881 1.484 2.204 1.00 0.00 H new ATOM 0 HA MET A 8 13.065 2.750 3.475 1.00 0.00 H new ATOM 0 HB2 MET A 8 10.745 2.128 4.393 1.00 0.00 H new ATOM 0 HB3 MET A 8 11.354 0.493 4.567 1.00 0.00 H new ATOM 0 HG2 MET A 8 12.812 1.059 6.284 1.00 0.00 H new ATOM 0 HG3 MET A 8 12.965 2.724 5.761 1.00 0.00 H new ATOM 0 HE1 MET A 8 9.997 4.566 7.128 1.00 0.00 H new ATOM 0 HE2 MET A 8 11.193 4.408 5.819 1.00 0.00 H new ATOM 0 HE3 MET A 8 9.587 3.660 5.652 1.00 0.00 H new ATOM 131 N CYS A 9 13.454 -0.390 2.672 1.00 0.00 N ATOM 132 CA CYS A 9 14.421 -1.479 2.595 1.00 0.00 C ATOM 133 C CYS A 9 15.698 -1.024 1.895 1.00 0.00 C ATOM 134 O CYS A 9 16.780 -1.548 2.156 1.00 0.00 O ATOM 135 CB CYS A 9 13.817 -2.673 1.853 1.00 0.00 C ATOM 136 SG CYS A 9 12.170 -3.166 2.453 1.00 0.00 S ATOM 0 H CYS A 9 12.595 -0.551 2.146 1.00 0.00 H new ATOM 0 HA CYS A 9 14.673 -1.781 3.612 1.00 0.00 H new ATOM 0 HB2 CYS A 9 13.748 -2.431 0.792 1.00 0.00 H new ATOM 0 HB3 CYS A 9 14.494 -3.523 1.942 1.00 0.00 H new ATOM 141 N GLN A 10 15.563 -0.044 1.007 1.00 0.00 N ATOM 142 CA GLN A 10 16.706 0.481 0.270 1.00 0.00 C ATOM 143 C GLN A 10 17.810 0.927 1.223 1.00 0.00 C ATOM 144 O GLN A 10 18.987 0.937 0.863 1.00 0.00 O ATOM 145 CB GLN A 10 16.274 1.653 -0.614 1.00 0.00 C ATOM 146 CG GLN A 10 17.284 2.004 -1.694 1.00 0.00 C ATOM 147 CD GLN A 10 17.022 1.276 -2.998 1.00 0.00 C ATOM 148 OE1 GLN A 10 17.154 0.054 -3.077 1.00 0.00 O ATOM 149 NE2 GLN A 10 16.646 2.024 -4.029 1.00 0.00 N ATOM 0 H GLN A 10 14.674 0.402 0.781 1.00 0.00 H new ATOM 0 HA GLN A 10 17.097 -0.317 -0.361 1.00 0.00 H new ATOM 0 HB2 GLN A 10 15.321 1.411 -1.084 1.00 0.00 H new ATOM 0 HB3 GLN A 10 16.106 2.528 0.014 1.00 0.00 H new ATOM 0 HG2 GLN A 10 17.261 3.079 -1.872 1.00 0.00 H new ATOM 0 HG3 GLN A 10 18.286 1.761 -1.342 1.00 0.00 H new ATOM 0 HE21 GLN A 10 16.549 3.033 -3.918 1.00 0.00 H new ATOM 0 HE22 GLN A 10 16.454 1.589 -4.931 1.00 0.00 H new ATOM 158 N ARG A 11 17.422 1.295 2.439 1.00 0.00 N ATOM 159 CA ARG A 11 18.379 1.743 3.443 1.00 0.00 C ATOM 160 C ARG A 11 19.342 0.620 3.816 1.00 0.00 C ATOM 161 O ARG A 11 20.463 0.871 4.258 1.00 0.00 O ATOM 162 CB ARG A 11 17.646 2.237 4.692 1.00 0.00 C ATOM 163 CG ARG A 11 17.146 1.116 5.588 1.00 0.00 C ATOM 164 CD ARG A 11 16.041 1.595 6.516 1.00 0.00 C ATOM 165 NE ARG A 11 16.553 2.459 7.577 1.00 0.00 N ATOM 166 CZ ARG A 11 15.798 2.951 8.552 1.00 0.00 C ATOM 167 NH1 ARG A 11 14.504 2.666 8.602 1.00 0.00 N ATOM 168 NH2 ARG A 11 16.337 3.730 9.482 1.00 0.00 N ATOM 0 H ARG A 11 16.452 1.292 2.753 1.00 0.00 H new ATOM 0 HA ARG A 11 18.955 2.565 3.018 1.00 0.00 H new ATOM 0 HB2 ARG A 11 18.315 2.878 5.266 1.00 0.00 H new ATOM 0 HB3 ARG A 11 16.799 2.852 4.387 1.00 0.00 H new ATOM 0 HG2 ARG A 11 16.776 0.295 4.974 1.00 0.00 H new ATOM 0 HG3 ARG A 11 17.974 0.724 6.179 1.00 0.00 H new ATOM 0 HD2 ARG A 11 15.291 2.136 5.938 1.00 0.00 H new ATOM 0 HD3 ARG A 11 15.541 0.734 6.959 1.00 0.00 H new ATOM 0 HE ARG A 11 17.545 2.697 7.568 1.00 0.00 H new ATOM 0 HH11 ARG A 11 14.086 2.067 7.890 1.00 0.00 H new ATOM 0 HH12 ARG A 11 13.927 3.046 9.352 1.00 0.00 H new ATOM 0 HH21 ARG A 11 17.332 3.951 9.448 1.00 0.00 H new ATOM 0 HH22 ARG A 11 15.756 4.107 10.231 1.00 0.00 H new ATOM 182 N TYR A 12 18.896 -0.618 3.636 1.00 0.00 N ATOM 183 CA TYR A 12 19.717 -1.780 3.956 1.00 0.00 C ATOM 184 C TYR A 12 20.659 -2.116 2.804 1.00 0.00 C ATOM 185 O TYR A 12 20.225 -2.315 1.669 1.00 0.00 O ATOM 186 CB TYR A 12 18.830 -2.986 4.271 1.00 0.00 C ATOM 187 CG TYR A 12 18.133 -2.890 5.610 1.00 0.00 C ATOM 188 CD1 TYR A 12 18.850 -2.981 6.797 1.00 0.00 C ATOM 189 CD2 TYR A 12 16.757 -2.710 5.687 1.00 0.00 C ATOM 190 CE1 TYR A 12 18.217 -2.896 8.022 1.00 0.00 C ATOM 191 CE2 TYR A 12 16.116 -2.622 6.908 1.00 0.00 C ATOM 192 CZ TYR A 12 16.850 -2.715 8.072 1.00 0.00 C ATOM 193 OH TYR A 12 16.215 -2.629 9.290 1.00 0.00 O ATOM 0 H TYR A 12 17.971 -0.843 3.270 1.00 0.00 H new ATOM 0 HA TYR A 12 20.317 -1.538 4.834 1.00 0.00 H new ATOM 0 HB2 TYR A 12 18.080 -3.090 3.487 1.00 0.00 H new ATOM 0 HB3 TYR A 12 19.439 -3.890 4.251 1.00 0.00 H new ATOM 0 HD1 TYR A 12 19.920 -3.121 6.761 1.00 0.00 H new ATOM 0 HD2 TYR A 12 16.179 -2.638 4.777 1.00 0.00 H new ATOM 0 HE1 TYR A 12 18.789 -2.971 8.935 1.00 0.00 H new ATOM 0 HE2 TYR A 12 15.046 -2.481 6.951 1.00 0.00 H new ATOM 0 HH TYR A 12 15.254 -2.501 9.149 1.00 0.00 H new ATOM 203 N HIS A 13 21.953 -2.177 3.104 1.00 0.00 N ATOM 204 CA HIS A 13 22.958 -2.489 2.095 1.00 0.00 C ATOM 205 C HIS A 13 23.083 -3.998 1.901 1.00 0.00 C ATOM 206 O HIS A 13 23.407 -4.469 0.811 1.00 0.00 O ATOM 207 CB HIS A 13 24.312 -1.901 2.494 1.00 0.00 C ATOM 208 CG HIS A 13 24.265 -0.432 2.781 1.00 0.00 C ATOM 209 ND1 HIS A 13 24.795 0.128 3.925 1.00 0.00 N ATOM 210 CD2 HIS A 13 23.749 0.594 2.065 1.00 0.00 C ATOM 211 CE1 HIS A 13 24.605 1.435 3.900 1.00 0.00 C ATOM 212 NE2 HIS A 13 23.973 1.744 2.782 1.00 0.00 N ATOM 0 H HIS A 13 22.330 -2.014 4.038 1.00 0.00 H new ATOM 0 HA HIS A 13 22.641 -2.044 1.152 1.00 0.00 H new ATOM 0 HB2 HIS A 13 24.680 -2.424 3.377 1.00 0.00 H new ATOM 0 HB3 HIS A 13 25.029 -2.084 1.693 1.00 0.00 H new ATOM 0 HD2 HIS A 13 23.253 0.522 1.108 1.00 0.00 H new ATOM 0 HE1 HIS A 13 24.914 2.133 4.664 1.00 0.00 H new ATOM 0 HE2 HIS A 13 23.696 2.684 2.497 1.00 0.00 H new ATOM 220 N ASP A 14 22.824 -4.749 2.965 1.00 0.00 N ATOM 221 CA ASP A 14 22.907 -6.204 2.913 1.00 0.00 C ATOM 222 C ASP A 14 21.722 -6.789 2.150 1.00 0.00 C ATOM 223 O ASP A 14 20.590 -6.766 2.632 1.00 0.00 O ATOM 224 CB ASP A 14 22.957 -6.785 4.326 1.00 0.00 C ATOM 225 CG ASP A 14 24.254 -7.518 4.606 1.00 0.00 C ATOM 226 OD1 ASP A 14 24.652 -8.360 3.773 1.00 0.00 O ATOM 227 OD2 ASP A 14 24.873 -7.250 5.657 1.00 0.00 O ATOM 0 H ASP A 14 22.555 -4.374 3.875 1.00 0.00 H new ATOM 0 HA ASP A 14 23.823 -6.472 2.387 1.00 0.00 H new ATOM 0 HB2 ASP A 14 22.834 -5.980 5.051 1.00 0.00 H new ATOM 0 HB3 ASP A 14 22.120 -7.469 4.464 1.00 0.00 H new ATOM 232 N ARG A 15 21.992 -7.311 0.958 1.00 0.00 N ATOM 233 CA ARG A 15 20.947 -7.900 0.128 1.00 0.00 C ATOM 234 C ARG A 15 20.144 -8.931 0.916 1.00 0.00 C ATOM 235 O ARG A 15 18.940 -9.086 0.707 1.00 0.00 O ATOM 236 CB ARG A 15 21.559 -8.553 -1.112 1.00 0.00 C ATOM 237 CG ARG A 15 22.382 -7.598 -1.960 1.00 0.00 C ATOM 238 CD ARG A 15 21.665 -7.242 -3.253 1.00 0.00 C ATOM 239 NE ARG A 15 22.551 -6.579 -4.206 1.00 0.00 N ATOM 240 CZ ARG A 15 22.999 -5.338 -4.053 1.00 0.00 C ATOM 241 NH1 ARG A 15 22.645 -4.629 -2.990 1.00 0.00 N ATOM 242 NH2 ARG A 15 23.803 -4.804 -4.964 1.00 0.00 N ATOM 0 H ARG A 15 22.924 -7.338 0.545 1.00 0.00 H new ATOM 0 HA ARG A 15 20.273 -7.102 -0.185 1.00 0.00 H new ATOM 0 HB2 ARG A 15 22.191 -9.385 -0.800 1.00 0.00 H new ATOM 0 HB3 ARG A 15 20.760 -8.972 -1.724 1.00 0.00 H new ATOM 0 HG2 ARG A 15 22.585 -6.689 -1.393 1.00 0.00 H new ATOM 0 HG3 ARG A 15 23.346 -8.052 -2.190 1.00 0.00 H new ATOM 0 HD2 ARG A 15 21.260 -8.148 -3.704 1.00 0.00 H new ATOM 0 HD3 ARG A 15 20.819 -6.591 -3.031 1.00 0.00 H new ATOM 0 HE ARG A 15 22.842 -7.098 -5.035 1.00 0.00 H new ATOM 0 HH11 ARG A 15 22.028 -5.036 -2.288 1.00 0.00 H new ATOM 0 HH12 ARG A 15 22.990 -3.676 -2.874 1.00 0.00 H new ATOM 0 HH21 ARG A 15 24.078 -5.347 -5.783 1.00 0.00 H new ATOM 0 HH22 ARG A 15 24.146 -3.851 -4.845 1.00 0.00 H new ATOM 256 N ARG A 16 20.817 -9.633 1.821 1.00 0.00 N ATOM 257 CA ARG A 16 20.167 -10.650 2.638 1.00 0.00 C ATOM 258 C ARG A 16 19.119 -10.023 3.554 1.00 0.00 C ATOM 259 O ARG A 16 18.009 -10.537 3.684 1.00 0.00 O ATOM 260 CB ARG A 16 21.203 -11.404 3.473 1.00 0.00 C ATOM 261 CG ARG A 16 20.609 -12.513 4.325 1.00 0.00 C ATOM 262 CD ARG A 16 20.236 -13.723 3.483 1.00 0.00 C ATOM 263 NE ARG A 16 21.259 -14.764 3.535 1.00 0.00 N ATOM 264 CZ ARG A 16 21.066 -16.007 3.109 1.00 0.00 C ATOM 265 NH1 ARG A 16 19.894 -16.363 2.602 1.00 0.00 N ATOM 266 NH2 ARG A 16 22.047 -16.897 3.190 1.00 0.00 N ATOM 0 H ARG A 16 21.813 -9.516 2.007 1.00 0.00 H new ATOM 0 HA ARG A 16 19.668 -11.352 1.970 1.00 0.00 H new ATOM 0 HB2 ARG A 16 21.953 -11.831 2.807 1.00 0.00 H new ATOM 0 HB3 ARG A 16 21.719 -10.696 4.122 1.00 0.00 H new ATOM 0 HG2 ARG A 16 21.326 -12.808 5.091 1.00 0.00 H new ATOM 0 HG3 ARG A 16 19.724 -12.142 4.842 1.00 0.00 H new ATOM 0 HD2 ARG A 16 19.287 -14.130 3.833 1.00 0.00 H new ATOM 0 HD3 ARG A 16 20.087 -13.413 2.449 1.00 0.00 H new ATOM 0 HE ARG A 16 22.172 -14.523 3.920 1.00 0.00 H new ATOM 0 HH11 ARG A 16 19.138 -15.682 2.538 1.00 0.00 H new ATOM 0 HH12 ARG A 16 19.749 -17.318 2.276 1.00 0.00 H new ATOM 0 HH21 ARG A 16 22.950 -16.627 3.580 1.00 0.00 H new ATOM 0 HH22 ARG A 16 21.898 -17.851 2.863 1.00 0.00 H new ATOM 280 N GLU A 17 19.482 -8.911 4.185 1.00 0.00 N ATOM 281 CA GLU A 17 18.573 -8.216 5.090 1.00 0.00 C ATOM 282 C GLU A 17 17.503 -7.459 4.309 1.00 0.00 C ATOM 283 O GLU A 17 16.348 -7.384 4.729 1.00 0.00 O ATOM 284 CB GLU A 17 19.350 -7.247 5.984 1.00 0.00 C ATOM 285 CG GLU A 17 20.175 -7.937 7.057 1.00 0.00 C ATOM 286 CD GLU A 17 20.330 -7.093 8.307 1.00 0.00 C ATOM 287 OE1 GLU A 17 21.387 -6.445 8.457 1.00 0.00 O ATOM 288 OE2 GLU A 17 19.395 -7.080 9.134 1.00 0.00 O ATOM 0 H GLU A 17 20.398 -8.472 4.087 1.00 0.00 H new ATOM 0 HA GLU A 17 18.083 -8.962 5.716 1.00 0.00 H new ATOM 0 HB2 GLU A 17 20.011 -6.643 5.362 1.00 0.00 H new ATOM 0 HB3 GLU A 17 18.648 -6.563 6.461 1.00 0.00 H new ATOM 0 HG2 GLU A 17 19.704 -8.884 7.319 1.00 0.00 H new ATOM 0 HG3 GLU A 17 21.161 -8.171 6.657 1.00 0.00 H new ATOM 295 N LYS A 18 17.895 -6.897 3.171 1.00 0.00 N ATOM 296 CA LYS A 18 16.972 -6.145 2.330 1.00 0.00 C ATOM 297 C LYS A 18 15.889 -7.056 1.761 1.00 0.00 C ATOM 298 O LYS A 18 14.704 -6.721 1.785 1.00 0.00 O ATOM 299 CB LYS A 18 17.729 -5.462 1.189 1.00 0.00 C ATOM 300 CG LYS A 18 16.852 -4.577 0.321 1.00 0.00 C ATOM 301 CD LYS A 18 17.651 -3.453 -0.317 1.00 0.00 C ATOM 302 CE LYS A 18 18.198 -3.859 -1.677 1.00 0.00 C ATOM 303 NZ LYS A 18 18.751 -2.695 -2.423 1.00 0.00 N ATOM 0 H LYS A 18 18.847 -6.948 2.809 1.00 0.00 H new ATOM 0 HA LYS A 18 16.495 -5.384 2.948 1.00 0.00 H new ATOM 0 HB2 LYS A 18 18.536 -4.860 1.608 1.00 0.00 H new ATOM 0 HB3 LYS A 18 18.192 -6.225 0.564 1.00 0.00 H new ATOM 0 HG2 LYS A 18 16.384 -5.179 -0.458 1.00 0.00 H new ATOM 0 HG3 LYS A 18 16.048 -4.156 0.925 1.00 0.00 H new ATOM 0 HD2 LYS A 18 17.018 -2.572 -0.427 1.00 0.00 H new ATOM 0 HD3 LYS A 18 18.475 -3.174 0.339 1.00 0.00 H new ATOM 0 HE2 LYS A 18 18.978 -4.609 -1.545 1.00 0.00 H new ATOM 0 HE3 LYS A 18 17.405 -4.323 -2.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 19.052 -3.001 -3.370 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 18.020 -1.961 -2.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 19.568 -2.309 -1.908 1.00 0.00 H new ATOM 317 N LYS A 19 16.302 -8.212 1.252 1.00 0.00 N ATOM 318 CA LYS A 19 15.367 -9.174 0.680 1.00 0.00 C ATOM 319 C LYS A 19 14.275 -9.534 1.682 1.00 0.00 C ATOM 320 O LYS A 19 13.122 -9.745 1.306 1.00 0.00 O ATOM 321 CB LYS A 19 16.110 -10.439 0.242 1.00 0.00 C ATOM 322 CG LYS A 19 15.251 -11.402 -0.559 1.00 0.00 C ATOM 323 CD LYS A 19 15.800 -12.818 -0.503 1.00 0.00 C ATOM 324 CE LYS A 19 14.697 -13.851 -0.674 1.00 0.00 C ATOM 325 NZ LYS A 19 15.217 -15.242 -0.562 1.00 0.00 N ATOM 0 H LYS A 19 17.278 -8.505 1.224 1.00 0.00 H new ATOM 0 HA LYS A 19 14.899 -8.715 -0.191 1.00 0.00 H new ATOM 0 HB2 LYS A 19 16.975 -10.153 -0.356 1.00 0.00 H new ATOM 0 HB3 LYS A 19 16.489 -10.952 1.126 1.00 0.00 H new ATOM 0 HG2 LYS A 19 14.232 -11.390 -0.172 1.00 0.00 H new ATOM 0 HG3 LYS A 19 15.202 -11.071 -1.596 1.00 0.00 H new ATOM 0 HD2 LYS A 19 16.548 -12.950 -1.285 1.00 0.00 H new ATOM 0 HD3 LYS A 19 16.304 -12.977 0.451 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.928 -13.689 0.081 1.00 0.00 H new ATOM 0 HE3 LYS A 19 14.222 -13.718 -1.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 14.434 -15.916 -0.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 15.933 -15.405 -1.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 15.647 -15.377 0.375 1.00 0.00 H new ATOM 339 N GLN A 20 14.646 -9.600 2.956 1.00 0.00 N ATOM 340 CA GLN A 20 13.696 -9.933 4.011 1.00 0.00 C ATOM 341 C GLN A 20 12.717 -8.787 4.244 1.00 0.00 C ATOM 342 O GLN A 20 11.531 -9.010 4.489 1.00 0.00 O ATOM 343 CB GLN A 20 14.437 -10.258 5.309 1.00 0.00 C ATOM 344 CG GLN A 20 13.518 -10.675 6.446 1.00 0.00 C ATOM 345 CD GLN A 20 14.205 -11.581 7.449 1.00 0.00 C ATOM 346 OE1 GLN A 20 14.325 -11.245 8.627 1.00 0.00 O ATOM 347 NE2 GLN A 20 14.660 -12.740 6.985 1.00 0.00 N ATOM 0 H GLN A 20 15.597 -9.428 3.283 1.00 0.00 H new ATOM 0 HA GLN A 20 13.132 -10.810 3.693 1.00 0.00 H new ATOM 0 HB2 GLN A 20 15.152 -11.058 5.119 1.00 0.00 H new ATOM 0 HB3 GLN A 20 15.011 -9.385 5.618 1.00 0.00 H new ATOM 0 HG2 GLN A 20 13.152 -9.785 6.957 1.00 0.00 H new ATOM 0 HG3 GLN A 20 12.648 -11.187 6.036 1.00 0.00 H new ATOM 0 HE21 GLN A 20 14.539 -12.978 6.001 1.00 0.00 H new ATOM 0 HE22 GLN A 20 15.130 -13.392 7.613 1.00 0.00 H new ATOM 356 N CYS A 21 13.220 -7.560 4.166 1.00 0.00 N ATOM 357 CA CYS A 21 12.391 -6.378 4.369 1.00 0.00 C ATOM 358 C CYS A 21 11.344 -6.252 3.266 1.00 0.00 C ATOM 359 O CYS A 21 10.170 -5.999 3.535 1.00 0.00 O ATOM 360 CB CYS A 21 13.260 -5.120 4.408 1.00 0.00 C ATOM 361 SG CYS A 21 12.315 -3.563 4.427 1.00 0.00 S ATOM 0 H CYS A 21 14.199 -7.358 3.963 1.00 0.00 H new ATOM 0 HA CYS A 21 11.877 -6.486 5.324 1.00 0.00 H new ATOM 0 HB2 CYS A 21 13.895 -5.158 5.293 1.00 0.00 H new ATOM 0 HB3 CYS A 21 13.921 -5.121 3.541 1.00 0.00 H new ATOM 366 N LYS A 22 11.778 -6.432 2.023 1.00 0.00 N ATOM 367 CA LYS A 22 10.880 -6.340 0.878 1.00 0.00 C ATOM 368 C LYS A 22 9.848 -7.464 0.905 1.00 0.00 C ATOM 369 O LYS A 22 8.698 -7.271 0.515 1.00 0.00 O ATOM 370 CB LYS A 22 11.677 -6.397 -0.427 1.00 0.00 C ATOM 371 CG LYS A 22 12.476 -7.677 -0.597 1.00 0.00 C ATOM 372 CD LYS A 22 13.184 -7.719 -1.941 1.00 0.00 C ATOM 373 CE LYS A 22 14.362 -6.758 -1.980 1.00 0.00 C ATOM 374 NZ LYS A 22 15.649 -7.469 -2.217 1.00 0.00 N ATOM 0 H LYS A 22 12.747 -6.643 1.783 1.00 0.00 H new ATOM 0 HA LYS A 22 10.355 -5.386 0.935 1.00 0.00 H new ATOM 0 HB2 LYS A 22 10.990 -6.293 -1.267 1.00 0.00 H new ATOM 0 HB3 LYS A 22 12.357 -5.546 -0.465 1.00 0.00 H new ATOM 0 HG2 LYS A 22 13.210 -7.758 0.205 1.00 0.00 H new ATOM 0 HG3 LYS A 22 11.811 -8.536 -0.508 1.00 0.00 H new ATOM 0 HD2 LYS A 22 13.533 -8.733 -2.138 1.00 0.00 H new ATOM 0 HD3 LYS A 22 12.479 -7.465 -2.733 1.00 0.00 H new ATOM 0 HE2 LYS A 22 14.204 -6.021 -2.767 1.00 0.00 H new ATOM 0 HE3 LYS A 22 14.417 -6.212 -1.038 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 16.203 -7.487 -1.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 15.456 -8.444 -2.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 16.188 -6.974 -2.955 1.00 0.00 H new ATOM 388 N GLU A 23 10.269 -8.636 1.370 1.00 0.00 N ATOM 389 CA GLU A 23 9.380 -9.789 1.447 1.00 0.00 C ATOM 390 C GLU A 23 8.213 -9.514 2.392 1.00 0.00 C ATOM 391 O GLU A 23 7.065 -9.835 2.088 1.00 0.00 O ATOM 392 CB GLU A 23 10.151 -11.025 1.917 1.00 0.00 C ATOM 393 CG GLU A 23 9.552 -12.336 1.436 1.00 0.00 C ATOM 394 CD GLU A 23 10.606 -13.330 0.990 1.00 0.00 C ATOM 395 OE1 GLU A 23 11.778 -13.172 1.394 1.00 0.00 O ATOM 396 OE2 GLU A 23 10.261 -14.265 0.239 1.00 0.00 O ATOM 0 H GLU A 23 11.219 -8.812 1.699 1.00 0.00 H new ATOM 0 HA GLU A 23 8.981 -9.976 0.450 1.00 0.00 H new ATOM 0 HB2 GLU A 23 11.181 -10.956 1.566 1.00 0.00 H new ATOM 0 HB3 GLU A 23 10.185 -11.029 3.006 1.00 0.00 H new ATOM 0 HG2 GLU A 23 8.959 -12.776 2.238 1.00 0.00 H new ATOM 0 HG3 GLU A 23 8.871 -12.138 0.608 1.00 0.00 H new