USER MOD reduce.3.24.130724 H: found=0, std=0, add=274, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 272 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 12 SER OG : rot 156:sc= -0.191 USER MOD Set 1.2: A 15 ASN : amide:sc= 0.0943 K(o=-0.096,f=-4.7!) USER MOD Single : A 1 SER N :NH3+ -177:sc= 0 (180deg=-0.0103) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 140:sc= -2.65! USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 155:sc= -0.0474 (180deg=-0.323) USER MOD Single : A 21 ASN : amide:sc= -0.108 K(o=-0.11,f=-1.6) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 2.010 -1.126 -6.384 1.00 73.34 N ATOM 2 CA SER A 1 1.369 -1.832 -5.280 1.00 52.21 C ATOM 3 C SER A 1 2.405 -2.561 -4.428 1.00 54.41 C ATOM 4 O SER A 1 2.393 -2.465 -3.202 1.00 60.45 O ATOM 5 CB SER A 1 0.339 -2.830 -5.814 1.00 5.11 C ATOM 6 OG SER A 1 -0.473 -3.334 -4.768 1.00 61.53 O ATOM 0 H1 SER A 1 1.293 -0.596 -6.920 1.00 73.34 H new ATOM 0 H2 SER A 1 2.720 -0.465 -6.008 1.00 73.34 H new ATOM 0 H3 SER A 1 2.475 -1.813 -7.012 1.00 73.34 H new ATOM 0 HA SER A 1 0.862 -1.096 -4.656 1.00 52.21 H new ATOM 0 HB2 SER A 1 -0.287 -2.345 -6.563 1.00 5.11 H new ATOM 0 HB3 SER A 1 0.850 -3.654 -6.311 1.00 5.11 H new ATOM 0 HG SER A 1 -1.124 -3.968 -5.135 1.00 61.53 H new ATOM 12 N GLU A 2 3.299 -3.288 -5.089 1.00 5.44 N ATOM 13 CA GLU A 2 4.341 -4.034 -4.393 1.00 60.51 C ATOM 14 C GLU A 2 5.692 -3.336 -4.526 1.00 23.13 C ATOM 15 O GLU A 2 6.018 -2.788 -5.579 1.00 74.25 O ATOM 16 CB GLU A 2 4.435 -5.458 -4.944 1.00 44.31 C ATOM 17 CG GLU A 2 5.030 -5.534 -6.339 1.00 5.01 C ATOM 18 CD GLU A 2 4.539 -6.739 -7.118 1.00 73.52 C ATOM 19 OE1 GLU A 2 4.222 -7.766 -6.484 1.00 62.05 O ATOM 20 OE2 GLU A 2 4.471 -6.653 -8.363 1.00 23.02 O1- ATOM 0 H GLU A 2 3.323 -3.377 -6.105 1.00 5.44 H new ATOM 0 HA GLU A 2 4.076 -4.077 -3.337 1.00 60.51 H new ATOM 0 HB2 GLU A 2 5.040 -6.061 -4.267 1.00 44.31 H new ATOM 0 HB3 GLU A 2 3.438 -5.899 -4.959 1.00 44.31 H new ATOM 0 HG2 GLU A 2 4.780 -4.625 -6.887 1.00 5.01 H new ATOM 0 HG3 GLU A 2 6.117 -5.572 -6.265 1.00 5.01 H new ATOM 27 N ASP A 3 6.472 -3.359 -3.451 1.00 4.40 N ATOM 28 CA ASP A 3 7.787 -2.730 -3.447 1.00 2.32 C ATOM 29 C ASP A 3 8.846 -3.686 -2.907 1.00 3.43 C ATOM 30 O ASP A 3 9.129 -3.703 -1.708 1.00 43.34 O ATOM 31 CB ASP A 3 7.762 -1.451 -2.609 1.00 55.11 C ATOM 32 CG ASP A 3 7.232 -1.688 -1.208 1.00 53.10 C ATOM 33 OD1 ASP A 3 8.054 -1.809 -0.276 1.00 43.33 O ATOM 34 OD2 ASP A 3 5.996 -1.753 -1.044 1.00 15.40 O1- ATOM 0 H ASP A 3 6.216 -3.807 -2.571 1.00 4.40 H new ATOM 0 HA ASP A 3 8.043 -2.476 -4.476 1.00 2.32 H new ATOM 0 HB2 ASP A 3 8.770 -1.040 -2.549 1.00 55.11 H new ATOM 0 HB3 ASP A 3 7.143 -0.705 -3.107 1.00 55.11 H new ATOM 39 N CYS A 4 9.427 -4.482 -3.799 1.00 15.03 N ATOM 40 CA CYS A 4 10.454 -5.443 -3.411 1.00 24.40 C ATOM 41 C CYS A 4 11.336 -5.805 -4.604 1.00 61.04 C ATOM 42 O CYS A 4 10.933 -5.652 -5.757 1.00 31.30 O ATOM 43 CB CYS A 4 9.809 -6.706 -2.838 1.00 23.53 C ATOM 44 SG CYS A 4 8.694 -7.563 -3.995 1.00 51.24 S ATOM 0 H CYS A 4 9.205 -4.481 -4.794 1.00 15.03 H new ATOM 0 HA CYS A 4 11.078 -4.983 -2.645 1.00 24.40 H new ATOM 0 HB2 CYS A 4 10.596 -7.395 -2.531 1.00 23.53 H new ATOM 0 HB3 CYS A 4 9.250 -6.440 -1.941 1.00 23.53 H new ATOM 49 N LEU A 5 12.541 -6.284 -4.315 1.00 5.44 N ATOM 50 CA LEU A 5 13.481 -6.670 -5.362 1.00 45.40 C ATOM 51 C LEU A 5 13.181 -8.075 -5.874 1.00 74.35 C ATOM 52 O LEU A 5 12.624 -8.902 -5.155 1.00 34.53 O ATOM 53 CB LEU A 5 14.917 -6.601 -4.837 1.00 64.42 C ATOM 54 CG LEU A 5 15.472 -5.200 -4.581 1.00 22.11 C ATOM 55 CD1 LEU A 5 16.755 -5.274 -3.769 1.00 71.04 C ATOM 56 CD2 LEU A 5 15.713 -4.475 -5.897 1.00 34.22 C ATOM 0 H LEU A 5 12.890 -6.414 -3.365 1.00 5.44 H new ATOM 0 HA LEU A 5 13.370 -5.971 -6.191 1.00 45.40 H new ATOM 0 HB2 LEU A 5 14.970 -7.166 -3.907 1.00 64.42 H new ATOM 0 HB3 LEU A 5 15.568 -7.103 -5.552 1.00 64.42 H new ATOM 0 HG LEU A 5 14.736 -4.637 -4.007 1.00 22.11 H new ATOM 0 HD11 LEU A 5 17.135 -4.267 -3.597 1.00 71.04 H new ATOM 0 HD12 LEU A 5 16.552 -5.754 -2.812 1.00 71.04 H new ATOM 0 HD13 LEU A 5 17.499 -5.854 -4.316 1.00 71.04 H new ATOM 0 HD21 LEU A 5 16.108 -3.479 -5.697 1.00 34.22 H new ATOM 0 HD22 LEU A 5 16.430 -5.036 -6.496 1.00 34.22 H new ATOM 0 HD23 LEU A 5 14.773 -4.390 -6.443 1.00 34.22 H new ATOM 68 N GLY A 6 13.558 -8.337 -7.122 1.00 43.11 N ATOM 69 CA GLY A 6 13.322 -9.644 -7.708 1.00 71.22 C ATOM 70 C GLY A 6 14.501 -10.581 -7.530 1.00 54.34 C ATOM 71 O GLY A 6 15.446 -10.268 -6.806 1.00 31.32 O ATOM 0 H GLY A 6 14.022 -7.669 -7.737 1.00 43.11 H new ATOM 0 HA2 GLY A 6 12.437 -10.088 -7.253 1.00 71.22 H new ATOM 0 HA3 GLY A 6 13.110 -9.529 -8.771 1.00 71.22 H new ATOM 75 N ALA A 7 14.445 -11.732 -8.191 1.00 64.43 N ATOM 76 CA ALA A 7 15.516 -12.717 -8.102 1.00 33.11 C ATOM 77 C ALA A 7 16.773 -12.225 -8.812 1.00 0.15 C ATOM 78 O ALA A 7 16.698 -11.613 -9.877 1.00 31.34 O ATOM 79 CB ALA A 7 15.062 -14.046 -8.687 1.00 5.04 C ATOM 0 H ALA A 7 13.669 -12.006 -8.794 1.00 64.43 H new ATOM 0 HA ALA A 7 15.757 -12.861 -7.049 1.00 33.11 H new ATOM 0 HB1 ALA A 7 15.872 -14.772 -8.614 1.00 5.04 H new ATOM 0 HB2 ALA A 7 14.197 -14.411 -8.133 1.00 5.04 H new ATOM 0 HB3 ALA A 7 14.791 -13.909 -9.734 1.00 5.04 H new ATOM 85 N PHE A 8 17.929 -12.497 -8.216 1.00 61.13 N ATOM 86 CA PHE A 8 19.203 -12.082 -8.790 1.00 53.23 C ATOM 87 C PHE A 8 19.285 -10.562 -8.888 1.00 53.41 C ATOM 88 O PHE A 8 20.030 -10.020 -9.704 1.00 72.43 O ATOM 89 CB PHE A 8 19.389 -12.703 -10.176 1.00 12.21 C ATOM 90 CG PHE A 8 19.110 -14.178 -10.214 1.00 51.33 C ATOM 91 CD1 PHE A 8 18.260 -14.713 -11.170 1.00 43.12 C ATOM 92 CD2 PHE A 8 19.696 -15.032 -9.293 1.00 3.32 C ATOM 93 CE1 PHE A 8 18.002 -16.070 -11.206 1.00 73.43 C ATOM 94 CE2 PHE A 8 19.441 -16.390 -9.325 1.00 52.11 C ATOM 95 CZ PHE A 8 18.593 -16.910 -10.283 1.00 0.23 C ATOM 0 H PHE A 8 18.009 -13.004 -7.334 1.00 61.13 H new ATOM 0 HA PHE A 8 20.000 -12.431 -8.133 1.00 53.23 H new ATOM 0 HB2 PHE A 8 18.730 -12.198 -10.883 1.00 12.21 H new ATOM 0 HB3 PHE A 8 20.411 -12.526 -10.511 1.00 12.21 H new ATOM 0 HD1 PHE A 8 17.794 -14.062 -11.895 1.00 43.12 H new ATOM 0 HD2 PHE A 8 20.360 -14.631 -8.541 1.00 3.32 H new ATOM 0 HE1 PHE A 8 17.338 -16.474 -11.956 1.00 73.43 H new ATOM 0 HE2 PHE A 8 19.905 -17.044 -8.601 1.00 52.11 H new ATOM 0 HZ PHE A 8 18.393 -17.971 -10.310 1.00 0.23 H new ATOM 105 N SER A 9 18.514 -9.878 -8.048 1.00 22.20 N ATOM 106 CA SER A 9 18.496 -8.420 -8.041 1.00 51.31 C ATOM 107 C SER A 9 19.538 -7.868 -7.075 1.00 74.03 C ATOM 108 O SER A 9 19.895 -8.517 -6.091 1.00 32.23 O ATOM 109 CB SER A 9 17.106 -7.908 -7.657 1.00 64.22 C ATOM 110 OG SER A 9 17.049 -6.493 -7.716 1.00 3.42 O ATOM 0 H SER A 9 17.894 -10.311 -7.364 1.00 22.20 H new ATOM 0 HA SER A 9 18.739 -8.074 -9.046 1.00 51.31 H new ATOM 0 HB2 SER A 9 16.360 -8.333 -8.328 1.00 64.22 H new ATOM 0 HB3 SER A 9 16.857 -8.243 -6.650 1.00 64.22 H new ATOM 0 HG SER A 9 16.190 -6.216 -8.098 1.00 3.42 H new ATOM 116 N ARG A 10 20.025 -6.665 -7.362 1.00 21.50 N ATOM 117 CA ARG A 10 21.028 -6.024 -6.520 1.00 1.45 C ATOM 118 C ARG A 10 20.504 -5.833 -5.100 1.00 4.24 C ATOM 119 O ARG A 10 19.428 -5.269 -4.895 1.00 51.14 O ATOM 120 CB ARG A 10 21.434 -4.674 -7.112 1.00 63.24 C ATOM 121 CG ARG A 10 22.558 -4.769 -8.131 1.00 34.44 C ATOM 122 CD ARG A 10 22.510 -3.615 -9.120 1.00 13.15 C ATOM 123 NE ARG A 10 22.621 -2.319 -8.456 1.00 71.02 N ATOM 124 CZ ARG A 10 22.562 -1.157 -9.096 1.00 12.44 C ATOM 125 NH1 ARG A 10 22.394 -1.129 -10.411 1.00 64.32 N1+ ATOM 126 NH2 ARG A 10 22.670 -0.019 -8.421 1.00 4.11 N ATOM 0 H ARG A 10 19.741 -6.114 -8.172 1.00 21.50 H new ATOM 0 HA ARG A 10 21.903 -6.673 -6.481 1.00 1.45 H new ATOM 0 HB2 ARG A 10 20.564 -4.218 -7.585 1.00 63.24 H new ATOM 0 HB3 ARG A 10 21.743 -4.011 -6.304 1.00 63.24 H new ATOM 0 HG2 ARG A 10 23.519 -4.769 -7.616 1.00 34.44 H new ATOM 0 HG3 ARG A 10 22.485 -5.714 -8.669 1.00 34.44 H new ATOM 0 HD2 ARG A 10 23.319 -3.723 -9.842 1.00 13.15 H new ATOM 0 HD3 ARG A 10 21.576 -3.656 -9.680 1.00 13.15 H new ATOM 0 HE ARG A 10 22.751 -2.306 -7.444 1.00 71.02 H new ATOM 0 HH11 ARG A 10 22.310 -2.001 -10.933 1.00 64.32 H new ATOM 0 HH12 ARG A 10 22.349 -0.235 -10.900 1.00 64.32 H new ATOM 0 HH21 ARG A 10 22.799 -0.036 -7.409 1.00 4.11 H new ATOM 0 HH22 ARG A 10 22.624 0.873 -8.914 1.00 4.11 H new ATOM 140 N CYS A 11 21.270 -6.306 -4.122 1.00 2.53 N ATOM 141 CA CYS A 11 20.883 -6.187 -2.722 1.00 12.20 C ATOM 142 C CYS A 11 22.061 -6.504 -1.804 1.00 32.42 C ATOM 143 O CYS A 11 22.990 -7.213 -2.191 1.00 2.01 O ATOM 144 CB CYS A 11 19.715 -7.126 -2.413 1.00 35.01 C ATOM 145 SG CYS A 11 20.173 -8.888 -2.356 1.00 42.22 S ATOM 0 H CYS A 11 22.163 -6.775 -4.274 1.00 2.53 H new ATOM 0 HA CYS A 11 20.571 -5.158 -2.543 1.00 12.20 H new ATOM 0 HB2 CYS A 11 19.279 -6.844 -1.455 1.00 35.01 H new ATOM 0 HB3 CYS A 11 18.941 -6.987 -3.168 1.00 35.01 H new ATOM 150 N SER A 12 22.014 -5.975 -0.586 1.00 44.13 N ATOM 151 CA SER A 12 23.078 -6.198 0.386 1.00 23.44 C ATOM 152 C SER A 12 22.602 -7.109 1.513 1.00 50.32 C ATOM 153 O SER A 12 21.405 -7.272 1.750 1.00 64.41 O ATOM 154 CB SER A 12 23.560 -4.864 0.961 1.00 4.52 C ATOM 155 OG SER A 12 22.522 -3.898 0.946 1.00 71.50 O ATOM 0 H SER A 12 21.251 -5.389 -0.248 1.00 44.13 H new ATOM 0 HA SER A 12 23.908 -6.686 -0.126 1.00 23.44 H new ATOM 0 HB2 SER A 12 23.911 -5.010 1.983 1.00 4.52 H new ATOM 0 HB3 SER A 12 24.409 -4.500 0.382 1.00 4.52 H new ATOM 0 HG SER A 12 22.701 -3.215 1.626 1.00 71.50 H new ATOM 161 N PRO A 13 23.562 -7.719 2.225 1.00 32.44 N ATOM 162 CA PRO A 13 23.266 -8.624 3.339 1.00 4.52 C ATOM 163 C PRO A 13 22.699 -7.889 4.549 1.00 24.03 C ATOM 164 O PRO A 13 21.884 -8.433 5.294 1.00 34.20 O ATOM 165 CB PRO A 13 24.631 -9.231 3.674 1.00 1.50 C ATOM 166 CG PRO A 13 25.621 -8.220 3.208 1.00 21.34 C ATOM 167 CD PRO A 13 25.009 -7.570 1.997 1.00 13.32 C ATOM 0 HA PRO A 13 22.509 -9.362 3.074 1.00 4.52 H new ATOM 0 HB2 PRO A 13 24.729 -9.417 4.743 1.00 1.50 H new ATOM 0 HB3 PRO A 13 24.774 -10.187 3.169 1.00 1.50 H new ATOM 0 HG2 PRO A 13 25.823 -7.484 3.986 1.00 21.34 H new ATOM 0 HG3 PRO A 13 26.572 -8.691 2.960 1.00 21.34 H new ATOM 0 HD2 PRO A 13 25.297 -6.522 1.915 1.00 13.32 H new ATOM 0 HD3 PRO A 13 25.323 -8.060 1.076 1.00 13.32 H new ATOM 175 N LYS A 14 23.135 -6.649 4.740 1.00 41.42 N ATOM 176 CA LYS A 14 22.670 -5.836 5.858 1.00 5.21 C ATOM 177 C LYS A 14 21.367 -5.123 5.508 1.00 64.44 C ATOM 178 O LYS A 14 20.483 -4.979 6.349 1.00 61.31 O ATOM 179 CB LYS A 14 23.737 -4.811 6.248 1.00 12.11 C ATOM 180 CG LYS A 14 24.820 -5.374 7.152 1.00 71.10 C ATOM 181 CD LYS A 14 25.818 -6.212 6.370 1.00 64.24 C ATOM 182 CE LYS A 14 27.182 -6.228 7.044 1.00 1.43 C ATOM 183 NZ LYS A 14 27.277 -7.295 8.078 1.00 63.32 N1+ ATOM 0 H LYS A 14 23.811 -6.184 4.134 1.00 41.42 H new ATOM 0 HA LYS A 14 22.485 -6.498 6.704 1.00 5.21 H new ATOM 0 HB2 LYS A 14 24.199 -4.418 5.343 1.00 12.11 H new ATOM 0 HB3 LYS A 14 23.256 -3.972 6.750 1.00 12.11 H new ATOM 0 HG2 LYS A 14 25.341 -4.556 7.650 1.00 71.10 H new ATOM 0 HG3 LYS A 14 24.364 -5.983 7.932 1.00 71.10 H new ATOM 0 HD2 LYS A 14 25.445 -7.232 6.278 1.00 64.24 H new ATOM 0 HD3 LYS A 14 25.915 -5.815 5.359 1.00 64.24 H new ATOM 0 HE2 LYS A 14 27.957 -6.381 6.293 1.00 1.43 H new ATOM 0 HE3 LYS A 14 27.371 -5.258 7.504 1.00 1.43 H new ATOM 0 HZ1 LYS A 14 28.221 -7.273 8.514 1.00 63.32 H new ATOM 0 HZ2 LYS A 14 26.554 -7.136 8.809 1.00 63.32 H new ATOM 0 HZ3 LYS A 14 27.122 -8.223 7.635 1.00 63.32 H new ATOM 197 N ASN A 15 21.259 -4.679 4.260 1.00 2.35 N ATOM 198 CA ASN A 15 20.064 -3.982 3.798 1.00 32.43 C ATOM 199 C ASN A 15 19.289 -4.834 2.797 1.00 2.33 C ATOM 200 O ASN A 15 18.739 -4.319 1.824 1.00 70.43 O ATOM 201 CB ASN A 15 20.443 -2.644 3.161 1.00 44.44 C ATOM 202 CG ASN A 15 21.570 -1.950 3.901 1.00 61.40 C ATOM 203 OD1 ASN A 15 22.705 -1.905 3.426 1.00 20.01 O ATOM 204 ND2 ASN A 15 21.261 -1.404 5.072 1.00 61.41 N ATOM 0 H ASN A 15 21.984 -4.789 3.551 1.00 2.35 H new ATOM 0 HA ASN A 15 19.425 -3.797 4.662 1.00 32.43 H new ATOM 0 HB2 ASN A 15 20.740 -2.809 2.125 1.00 44.44 H new ATOM 0 HB3 ASN A 15 19.569 -1.993 3.143 1.00 44.44 H new ATOM 0 HD21 ASN A 15 21.978 -0.923 5.616 1.00 61.41 H new ATOM 0 HD22 ASN A 15 20.307 -1.465 5.427 1.00 61.41 H new ATOM 211 N ASP A 16 19.251 -6.138 3.043 1.00 23.54 N ATOM 212 CA ASP A 16 18.543 -7.061 2.164 1.00 0.22 C ATOM 213 C ASP A 16 17.071 -6.679 2.045 1.00 55.13 C ATOM 214 O ASP A 16 16.288 -6.885 2.974 1.00 12.30 O ATOM 215 CB ASP A 16 18.670 -8.494 2.685 1.00 1.04 C ATOM 216 CG ASP A 16 17.569 -9.397 2.167 1.00 51.12 C ATOM 217 OD1 ASP A 16 17.084 -10.247 2.945 1.00 4.03 O ATOM 218 OD2 ASP A 16 17.189 -9.254 0.987 1.00 74.24 O1- ATOM 0 H ASP A 16 19.702 -6.580 3.844 1.00 23.54 H new ATOM 0 HA ASP A 16 18.996 -7.000 1.175 1.00 0.22 H new ATOM 0 HB2 ASP A 16 19.638 -8.900 2.391 1.00 1.04 H new ATOM 0 HB3 ASP A 16 18.646 -8.485 3.775 1.00 1.04 H new ATOM 223 N LYS A 17 16.701 -6.118 0.899 1.00 65.31 N ATOM 224 CA LYS A 17 15.323 -5.706 0.659 1.00 64.42 C ATOM 225 C LYS A 17 14.746 -6.420 -0.560 1.00 34.21 C ATOM 226 O LYS A 17 14.504 -5.803 -1.597 1.00 64.44 O ATOM 227 CB LYS A 17 15.251 -4.191 0.456 1.00 0.12 C ATOM 228 CG LYS A 17 13.832 -3.660 0.336 1.00 64.12 C ATOM 229 CD LYS A 17 13.364 -3.021 1.633 1.00 20.23 C ATOM 230 CE LYS A 17 13.071 -1.541 1.451 1.00 73.15 C ATOM 231 NZ LYS A 17 11.971 -1.309 0.474 1.00 54.54 N1+ ATOM 0 H LYS A 17 17.336 -5.938 0.122 1.00 65.31 H new ATOM 0 HA LYS A 17 14.731 -5.979 1.532 1.00 64.42 H new ATOM 0 HB2 LYS A 17 15.745 -3.697 1.292 1.00 0.12 H new ATOM 0 HB3 LYS A 17 15.806 -3.927 -0.444 1.00 0.12 H new ATOM 0 HG2 LYS A 17 13.784 -2.927 -0.470 1.00 64.12 H new ATOM 0 HG3 LYS A 17 13.159 -4.474 0.067 1.00 64.12 H new ATOM 0 HD2 LYS A 17 12.467 -3.530 1.987 1.00 20.23 H new ATOM 0 HD3 LYS A 17 14.128 -3.150 2.400 1.00 20.23 H new ATOM 0 HE2 LYS A 17 12.801 -1.103 2.412 1.00 73.15 H new ATOM 0 HE3 LYS A 17 13.972 -1.032 1.111 1.00 73.15 H new ATOM 0 HZ1 LYS A 17 11.517 -0.395 0.673 1.00 54.54 H new ATOM 0 HZ2 LYS A 17 12.360 -1.299 -0.491 1.00 54.54 H new ATOM 0 HZ3 LYS A 17 11.267 -2.071 0.556 1.00 54.54 H new ATOM 245 N CYS A 18 14.527 -7.724 -0.426 1.00 52.13 N ATOM 246 CA CYS A 18 13.978 -8.523 -1.515 1.00 72.21 C ATOM 247 C CYS A 18 12.658 -9.170 -1.103 1.00 34.33 C ATOM 248 O CYS A 18 12.379 -9.334 0.085 1.00 62.51 O ATOM 249 CB CYS A 18 14.976 -9.601 -1.940 1.00 73.01 C ATOM 250 SG CYS A 18 16.578 -8.947 -2.509 1.00 71.41 S ATOM 0 H CYS A 18 14.721 -8.250 0.426 1.00 52.13 H new ATOM 0 HA CYS A 18 13.790 -7.860 -2.359 1.00 72.21 H new ATOM 0 HB2 CYS A 18 15.148 -10.274 -1.100 1.00 73.01 H new ATOM 0 HB3 CYS A 18 14.534 -10.196 -2.739 1.00 73.01 H new ATOM 255 N CYS A 19 11.851 -9.537 -2.093 1.00 63.21 N ATOM 256 CA CYS A 19 10.561 -10.166 -1.835 1.00 44.14 C ATOM 257 C CYS A 19 10.701 -11.295 -0.818 1.00 14.12 C ATOM 258 O CYS A 19 11.796 -11.781 -0.539 1.00 31.31 O ATOM 259 CB CYS A 19 9.966 -10.707 -3.136 1.00 3.51 C ATOM 260 SG CYS A 19 8.750 -9.596 -3.916 1.00 44.04 S ATOM 0 H CYS A 19 12.068 -9.410 -3.082 1.00 63.21 H new ATOM 0 HA CYS A 19 9.891 -9.411 -1.423 1.00 44.14 H new ATOM 0 HB2 CYS A 19 10.775 -10.896 -3.842 1.00 3.51 H new ATOM 0 HB3 CYS A 19 9.489 -11.666 -2.934 1.00 3.51 H new ATOM 265 N PRO A 20 9.563 -11.722 -0.250 1.00 65.15 N ATOM 266 CA PRO A 20 9.532 -12.799 0.744 1.00 40.34 C ATOM 267 C PRO A 20 9.855 -14.160 0.136 1.00 73.01 C ATOM 268 O PRO A 20 9.810 -14.332 -1.082 1.00 33.22 O ATOM 269 CB PRO A 20 8.088 -12.770 1.253 1.00 54.43 C ATOM 270 CG PRO A 20 7.304 -12.175 0.134 1.00 61.04 C ATOM 271 CD PRO A 20 8.221 -11.189 -0.535 1.00 23.22 C ATOM 0 HA PRO A 20 10.278 -12.653 1.526 1.00 40.34 H new ATOM 0 HB2 PRO A 20 7.734 -13.772 1.496 1.00 54.43 H new ATOM 0 HB3 PRO A 20 8.000 -12.172 2.160 1.00 54.43 H new ATOM 0 HG2 PRO A 20 6.979 -12.944 -0.567 1.00 61.04 H new ATOM 0 HG3 PRO A 20 6.405 -11.682 0.506 1.00 61.04 H new ATOM 0 HD2 PRO A 20 8.032 -11.128 -1.607 1.00 23.22 H new ATOM 0 HD3 PRO A 20 8.094 -10.184 -0.132 1.00 23.22 H new ATOM 279 N ASN A 21 10.179 -15.124 0.992 1.00 13.42 N ATOM 280 CA ASN A 21 10.510 -16.469 0.538 1.00 73.53 C ATOM 281 C ASN A 21 11.815 -16.472 -0.253 1.00 64.44 C ATOM 282 O ASN A 21 12.097 -17.407 -1.002 1.00 42.22 O ATOM 283 CB ASN A 21 9.377 -17.032 -0.325 1.00 30.11 C ATOM 284 CG ASN A 21 9.258 -18.539 -0.211 1.00 54.24 C ATOM 285 OD1 ASN A 21 10.159 -19.207 0.297 1.00 33.30 O ATOM 286 ND2 ASN A 21 8.143 -19.082 -0.685 1.00 51.34 N ATOM 0 H ASN A 21 10.219 -14.998 2.003 1.00 13.42 H new ATOM 0 HA ASN A 21 10.638 -17.100 1.417 1.00 73.53 H new ATOM 0 HB2 ASN A 21 8.435 -16.572 -0.028 1.00 30.11 H new ATOM 0 HB3 ASN A 21 9.549 -16.762 -1.367 1.00 30.11 H new ATOM 0 HD21 ASN A 21 8.007 -20.092 -0.636 1.00 51.34 H new ATOM 0 HD22 ASN A 21 7.423 -18.489 -1.098 1.00 51.34 H new ATOM 293 N TYR A 22 12.607 -15.419 -0.080 1.00 12.41 N ATOM 294 CA TYR A 22 13.881 -15.298 -0.777 1.00 11.44 C ATOM 295 C TYR A 22 15.035 -15.178 0.213 1.00 73.44 C ATOM 296 O TYR A 22 14.842 -15.269 1.426 1.00 50.23 O ATOM 297 CB TYR A 22 13.864 -14.085 -1.707 1.00 14.02 C ATOM 298 CG TYR A 22 13.067 -14.303 -2.974 1.00 33.40 C ATOM 299 CD1 TYR A 22 11.794 -13.766 -3.118 1.00 74.35 C ATOM 300 CD2 TYR A 22 13.588 -15.047 -4.025 1.00 70.52 C ATOM 301 CE1 TYR A 22 11.063 -13.963 -4.274 1.00 4.34 C ATOM 302 CE2 TYR A 22 12.864 -15.248 -5.185 1.00 52.44 C ATOM 303 CZ TYR A 22 11.602 -14.705 -5.304 1.00 22.05 C ATOM 304 OH TYR A 22 10.877 -14.904 -6.457 1.00 65.51 O ATOM 0 H TYR A 22 12.388 -14.637 0.537 1.00 12.41 H new ATOM 0 HA TYR A 22 14.028 -16.200 -1.370 1.00 11.44 H new ATOM 0 HB2 TYR A 22 13.450 -13.232 -1.170 1.00 14.02 H new ATOM 0 HB3 TYR A 22 14.889 -13.827 -1.973 1.00 14.02 H new ATOM 0 HD1 TYR A 22 11.369 -13.185 -2.313 1.00 74.35 H new ATOM 0 HD2 TYR A 22 14.575 -15.475 -3.934 1.00 70.52 H new ATOM 0 HE1 TYR A 22 10.075 -13.538 -4.370 1.00 4.34 H new ATOM 0 HE2 TYR A 22 13.284 -15.827 -5.994 1.00 52.44 H new ATOM 0 HH TYR A 22 11.400 -15.447 -7.083 1.00 65.51 H new ATOM 314 N LYS A 23 16.238 -14.973 -0.313 1.00 21.22 N ATOM 315 CA LYS A 23 17.426 -14.838 0.523 1.00 43.42 C ATOM 316 C LYS A 23 18.482 -13.980 -0.168 1.00 72.43 C ATOM 317 O LYS A 23 18.652 -14.048 -1.386 1.00 20.52 O ATOM 318 CB LYS A 23 18.006 -16.217 0.847 1.00 11.31 C ATOM 319 CG LYS A 23 18.793 -16.255 2.145 1.00 33.23 C ATOM 320 CD LYS A 23 17.875 -16.287 3.354 1.00 41.41 C ATOM 321 CE LYS A 23 18.664 -16.336 4.654 1.00 31.43 C ATOM 322 NZ LYS A 23 17.852 -15.879 5.814 1.00 23.23 N1+ ATOM 0 H LYS A 23 16.416 -14.897 -1.314 1.00 21.22 H new ATOM 0 HA LYS A 23 17.134 -14.347 1.451 1.00 43.42 H new ATOM 0 HB2 LYS A 23 17.192 -16.940 0.904 1.00 11.31 H new ATOM 0 HB3 LYS A 23 18.655 -16.531 0.029 1.00 11.31 H new ATOM 0 HG2 LYS A 23 19.439 -17.133 2.154 1.00 33.23 H new ATOM 0 HG3 LYS A 23 19.442 -15.381 2.203 1.00 33.23 H new ATOM 0 HD2 LYS A 23 17.235 -15.405 3.349 1.00 41.41 H new ATOM 0 HD3 LYS A 23 17.220 -17.156 3.292 1.00 41.41 H new ATOM 0 HE2 LYS A 23 19.009 -17.355 4.831 1.00 31.43 H new ATOM 0 HE3 LYS A 23 19.552 -15.710 4.563 1.00 31.43 H new ATOM 0 HZ1 LYS A 23 18.426 -15.928 6.680 1.00 23.23 H new ATOM 0 HZ2 LYS A 23 17.544 -14.898 5.657 1.00 23.23 H new ATOM 0 HZ3 LYS A 23 17.018 -16.492 5.917 1.00 23.23 H new ATOM 336 N CYS A 24 19.190 -13.176 0.617 1.00 63.23 N ATOM 337 CA CYS A 24 20.230 -12.306 0.083 1.00 2.45 C ATOM 338 C CYS A 24 21.612 -12.771 0.531 1.00 24.42 C ATOM 339 O CYS A 24 22.043 -12.488 1.648 1.00 51.04 O ATOM 340 CB CYS A 24 19.997 -10.861 0.531 1.00 55.41 C ATOM 341 SG CYS A 24 20.838 -9.618 -0.501 1.00 21.31 S ATOM 0 H CYS A 24 19.062 -13.109 1.627 1.00 63.23 H new ATOM 0 HA CYS A 24 20.184 -12.354 -1.005 1.00 2.45 H new ATOM 0 HB2 CYS A 24 18.926 -10.658 0.525 1.00 55.41 H new ATOM 0 HB3 CYS A 24 20.336 -10.752 1.561 1.00 55.41 H new ATOM 346 N SER A 25 22.303 -13.488 -0.350 1.00 31.33 N ATOM 347 CA SER A 25 23.635 -13.996 -0.045 1.00 72.03 C ATOM 348 C SER A 25 24.701 -12.949 -0.353 1.00 5.10 C ATOM 349 O SER A 25 24.687 -12.327 -1.416 1.00 73.33 O ATOM 350 CB SER A 25 23.912 -15.273 -0.843 1.00 0.41 C ATOM 351 OG SER A 25 24.054 -16.391 0.017 1.00 20.10 O ATOM 0 H SER A 25 21.962 -13.730 -1.280 1.00 31.33 H new ATOM 0 HA SER A 25 23.674 -14.225 1.020 1.00 72.03 H new ATOM 0 HB2 SER A 25 23.097 -15.451 -1.545 1.00 0.41 H new ATOM 0 HB3 SER A 25 24.819 -15.147 -1.434 1.00 0.41 H new ATOM 0 HG SER A 25 24.228 -17.194 -0.517 1.00 20.10 H new ATOM 357 N SER A 26 25.624 -12.760 0.583 1.00 23.20 N ATOM 358 CA SER A 26 26.696 -11.785 0.415 1.00 12.01 C ATOM 359 C SER A 26 27.673 -12.234 -0.668 1.00 50.22 C ATOM 360 O SER A 26 28.381 -11.418 -1.258 1.00 13.35 O ATOM 361 CB SER A 26 27.439 -11.579 1.736 1.00 21.41 C ATOM 362 OG SER A 26 28.452 -12.554 1.909 1.00 74.42 O ATOM 0 H SER A 26 25.652 -13.269 1.466 1.00 23.20 H new ATOM 0 HA SER A 26 26.249 -10.839 0.108 1.00 12.01 H new ATOM 0 HB2 SER A 26 27.881 -10.583 1.756 1.00 21.41 H new ATOM 0 HB3 SER A 26 26.734 -11.632 2.565 1.00 21.41 H new ATOM 0 HG SER A 26 28.913 -12.399 2.760 1.00 74.42 H new ATOM 368 N LYS A 27 27.706 -13.538 -0.922 1.00 53.10 N ATOM 369 CA LYS A 27 28.594 -14.099 -1.933 1.00 72.13 C ATOM 370 C LYS A 27 28.438 -13.366 -3.261 1.00 61.11 C ATOM 371 O LYS A 27 29.387 -12.769 -3.768 1.00 23.34 O ATOM 372 CB LYS A 27 28.308 -15.590 -2.123 1.00 21.54 C ATOM 373 CG LYS A 27 29.335 -16.301 -2.987 1.00 55.42 C ATOM 374 CD LYS A 27 30.585 -16.647 -2.197 1.00 31.24 C ATOM 375 CE LYS A 27 31.686 -17.180 -3.101 1.00 22.55 C ATOM 376 NZ LYS A 27 33.036 -16.994 -2.500 1.00 0.24 N1+ ATOM 0 H LYS A 27 27.127 -14.227 -0.441 1.00 53.10 H new ATOM 0 HA LYS A 27 29.621 -13.974 -1.588 1.00 72.13 H new ATOM 0 HB2 LYS A 27 28.272 -16.072 -1.146 1.00 21.54 H new ATOM 0 HB3 LYS A 27 27.322 -15.708 -2.573 1.00 21.54 H new ATOM 0 HG2 LYS A 27 28.899 -17.212 -3.397 1.00 55.42 H new ATOM 0 HG3 LYS A 27 29.602 -15.667 -3.833 1.00 55.42 H new ATOM 0 HD2 LYS A 27 30.941 -15.761 -1.671 1.00 31.24 H new ATOM 0 HD3 LYS A 27 30.343 -17.392 -1.439 1.00 31.24 H new ATOM 0 HE2 LYS A 27 31.517 -18.240 -3.293 1.00 22.55 H new ATOM 0 HE3 LYS A 27 31.644 -16.671 -4.064 1.00 22.55 H new ATOM 0 HZ1 LYS A 27 33.759 -17.370 -3.147 1.00 0.24 H new ATOM 0 HZ2 LYS A 27 33.208 -15.981 -2.340 1.00 0.24 H new ATOM 0 HZ3 LYS A 27 33.085 -17.501 -1.593 1.00 0.24 H new ATOM 390 N ASP A 28 27.233 -13.415 -3.820 1.00 21.34 N ATOM 391 CA ASP A 28 26.951 -12.754 -5.089 1.00 70.10 C ATOM 392 C ASP A 28 26.288 -11.399 -4.860 1.00 12.41 C ATOM 393 O ASP A 28 26.213 -10.571 -5.769 1.00 75.54 O ATOM 394 CB ASP A 28 26.052 -13.635 -5.958 1.00 63.45 C ATOM 395 CG ASP A 28 26.839 -14.434 -6.978 1.00 65.25 C ATOM 396 OD1 ASP A 28 26.653 -15.669 -7.036 1.00 44.12 O ATOM 397 OD2 ASP A 28 27.639 -13.827 -7.720 1.00 40.51 O1- ATOM 0 H ASP A 28 26.436 -13.906 -3.414 1.00 21.34 H new ATOM 0 HA ASP A 28 27.897 -12.593 -5.605 1.00 70.10 H new ATOM 0 HB2 ASP A 28 25.491 -14.318 -5.320 1.00 63.45 H new ATOM 0 HB3 ASP A 28 25.324 -13.009 -6.474 1.00 63.45 H new ATOM 402 N LEU A 29 25.808 -11.179 -3.641 1.00 23.51 N ATOM 403 CA LEU A 29 25.150 -9.925 -3.292 1.00 34.44 C ATOM 404 C LEU A 29 23.870 -9.738 -4.100 1.00 22.52 C ATOM 405 O LEU A 29 23.584 -8.644 -4.585 1.00 72.13 O ATOM 406 CB LEU A 29 26.096 -8.746 -3.533 1.00 24.32 C ATOM 407 CG LEU A 29 27.514 -8.899 -2.985 1.00 53.41 C ATOM 408 CD1 LEU A 29 28.475 -7.981 -3.724 1.00 70.11 C ATOM 409 CD2 LEU A 29 27.542 -8.612 -1.491 1.00 33.24 C ATOM 0 H LEU A 29 25.862 -11.853 -2.877 1.00 23.51 H new ATOM 0 HA LEU A 29 24.888 -9.963 -2.235 1.00 34.44 H new ATOM 0 HB2 LEU A 29 26.160 -8.572 -4.607 1.00 24.32 H new ATOM 0 HB3 LEU A 29 25.652 -7.854 -3.091 1.00 24.32 H new ATOM 0 HG LEU A 29 27.834 -9.929 -3.143 1.00 53.41 H new ATOM 0 HD11 LEU A 29 29.480 -8.104 -3.319 1.00 70.11 H new ATOM 0 HD12 LEU A 29 28.477 -8.234 -4.784 1.00 70.11 H new ATOM 0 HD13 LEU A 29 28.158 -6.946 -3.599 1.00 70.11 H new ATOM 0 HD21 LEU A 29 28.560 -8.726 -1.118 1.00 33.24 H new ATOM 0 HD22 LEU A 29 27.201 -7.593 -1.310 1.00 33.24 H new ATOM 0 HD23 LEU A 29 26.885 -9.312 -0.974 1.00 33.24 H new ATOM 421 N TRP A 30 23.103 -10.813 -4.237 1.00 11.11 N ATOM 422 CA TRP A 30 21.850 -10.768 -4.983 1.00 2.03 C ATOM 423 C TRP A 30 20.753 -11.534 -4.254 1.00 15.11 C ATOM 424 O TRP A 30 20.944 -11.986 -3.124 1.00 12.24 O ATOM 425 CB TRP A 30 22.047 -11.348 -6.386 1.00 73.34 C ATOM 426 CG TRP A 30 22.525 -12.769 -6.378 1.00 14.20 C ATOM 427 CD1 TRP A 30 22.673 -13.578 -5.289 1.00 31.43 C ATOM 428 CD2 TRP A 30 22.920 -13.546 -7.514 1.00 70.45 C ATOM 429 NE1 TRP A 30 23.136 -14.812 -5.679 1.00 5.31 N ATOM 430 CE2 TRP A 30 23.294 -14.818 -7.039 1.00 34.12 C ATOM 431 CE3 TRP A 30 22.991 -13.291 -8.887 1.00 24.53 C ATOM 432 CZ2 TRP A 30 23.734 -15.830 -7.889 1.00 22.35 C ATOM 433 CZ3 TRP A 30 23.428 -14.297 -9.728 1.00 34.14 C ATOM 434 CH2 TRP A 30 23.794 -15.553 -9.228 1.00 3.11 C ATOM 0 H TRP A 30 23.326 -11.726 -3.842 1.00 11.11 H new ATOM 0 HA TRP A 30 21.544 -9.725 -5.067 1.00 2.03 H new ATOM 0 HB2 TRP A 30 21.104 -11.292 -6.930 1.00 73.34 H new ATOM 0 HB3 TRP A 30 22.765 -10.733 -6.928 1.00 73.34 H new ATOM 0 HD1 TRP A 30 22.458 -13.291 -4.270 1.00 31.43 H new ATOM 0 HE1 TRP A 30 23.330 -15.596 -5.056 1.00 5.31 H new ATOM 0 HE3 TRP A 30 22.710 -12.326 -9.283 1.00 24.53 H new ATOM 0 HZ2 TRP A 30 24.018 -16.799 -7.505 1.00 22.35 H new ATOM 0 HZ3 TRP A 30 23.488 -14.111 -10.790 1.00 34.14 H new ATOM 0 HH2 TRP A 30 24.130 -16.318 -9.912 1.00 3.11 H new ATOM 445 N CYS A 31 19.602 -11.675 -4.904 1.00 13.10 N ATOM 446 CA CYS A 31 18.473 -12.386 -4.316 1.00 53.23 C ATOM 447 C CYS A 31 18.385 -13.809 -4.858 1.00 60.33 C ATOM 448 O CYS A 31 18.599 -14.048 -6.046 1.00 73.22 O ATOM 449 CB CYS A 31 17.169 -11.638 -4.602 1.00 11.20 C ATOM 450 SG CYS A 31 17.254 -9.846 -4.283 1.00 42.54 S ATOM 0 H CYS A 31 19.427 -11.306 -5.839 1.00 13.10 H new ATOM 0 HA CYS A 31 18.627 -12.436 -3.238 1.00 53.23 H new ATOM 0 HB2 CYS A 31 16.892 -11.798 -5.644 1.00 11.20 H new ATOM 0 HB3 CYS A 31 16.375 -12.068 -3.991 1.00 11.20 H new ATOM 455 N LYS A 32 18.069 -14.752 -3.977 1.00 4.22 N ATOM 456 CA LYS A 32 17.950 -16.153 -4.365 1.00 23.14 C ATOM 457 C LYS A 32 16.699 -16.781 -3.759 1.00 33.41 C ATOM 458 O LYS A 32 16.271 -16.406 -2.667 1.00 61.31 O ATOM 459 CB LYS A 32 19.190 -16.932 -3.923 1.00 74.12 C ATOM 460 CG LYS A 32 20.481 -16.427 -4.544 1.00 1.31 C ATOM 461 CD LYS A 32 21.069 -17.441 -5.511 1.00 70.04 C ATOM 462 CE LYS A 32 21.499 -18.711 -4.791 1.00 65.31 C ATOM 463 NZ LYS A 32 22.981 -18.832 -4.718 1.00 5.14 N1+ ATOM 0 H LYS A 32 17.891 -14.572 -2.989 1.00 4.22 H new ATOM 0 HA LYS A 32 17.868 -16.198 -5.451 1.00 23.14 H new ATOM 0 HB2 LYS A 32 19.274 -16.879 -2.838 1.00 74.12 H new ATOM 0 HB3 LYS A 32 19.059 -17.983 -4.181 1.00 74.12 H new ATOM 0 HG2 LYS A 32 20.291 -15.490 -5.068 1.00 1.31 H new ATOM 0 HG3 LYS A 32 21.204 -16.211 -3.757 1.00 1.31 H new ATOM 0 HD2 LYS A 32 20.332 -17.686 -6.276 1.00 70.04 H new ATOM 0 HD3 LYS A 32 21.926 -17.003 -6.023 1.00 70.04 H new ATOM 0 HE2 LYS A 32 21.084 -18.715 -3.783 1.00 65.31 H new ATOM 0 HE3 LYS A 32 21.089 -19.578 -5.308 1.00 65.31 H new ATOM 0 HZ1 LYS A 32 23.234 -19.710 -4.221 1.00 5.14 H new ATOM 0 HZ2 LYS A 32 23.375 -18.854 -5.680 1.00 5.14 H new ATOM 0 HZ3 LYS A 32 23.371 -18.017 -4.202 1.00 5.14 H new ATOM 477 N TYR A 33 16.119 -17.739 -4.473 1.00 10.33 N ATOM 478 CA TYR A 33 14.916 -18.419 -4.006 1.00 32.45 C ATOM 479 C TYR A 33 15.264 -19.517 -3.006 1.00 51.00 C ATOM 480 O TYR A 33 16.142 -20.345 -3.256 1.00 43.42 O ATOM 481 CB TYR A 33 14.149 -19.014 -5.187 1.00 71.11 C ATOM 482 CG TYR A 33 14.878 -20.148 -5.873 1.00 54.30 C ATOM 483 CD1 TYR A 33 15.794 -19.898 -6.888 1.00 20.23 C ATOM 484 CD2 TYR A 33 14.649 -21.469 -5.507 1.00 4.32 C ATOM 485 CE1 TYR A 33 16.461 -20.931 -7.517 1.00 71.35 C ATOM 486 CE2 TYR A 33 15.314 -22.507 -6.130 1.00 14.11 C ATOM 487 CZ TYR A 33 16.219 -22.233 -7.134 1.00 34.23 C ATOM 488 OH TYR A 33 16.882 -23.265 -7.758 1.00 3.31 O ATOM 0 H TYR A 33 16.462 -18.063 -5.377 1.00 10.33 H new ATOM 0 HA TYR A 33 14.286 -17.684 -3.506 1.00 32.45 H new ATOM 0 HB2 TYR A 33 13.182 -19.374 -4.837 1.00 71.11 H new ATOM 0 HB3 TYR A 33 13.952 -18.227 -5.915 1.00 71.11 H new ATOM 0 HD1 TYR A 33 15.987 -18.879 -7.190 1.00 20.23 H new ATOM 0 HD2 TYR A 33 13.939 -21.688 -4.723 1.00 4.32 H new ATOM 0 HE1 TYR A 33 17.169 -20.720 -8.305 1.00 71.35 H new ATOM 0 HE2 TYR A 33 15.126 -23.528 -5.832 1.00 14.11 H new ATOM 0 HH TYR A 33 16.598 -24.119 -7.369 1.00 3.31 H new ATOM 498 N LYS A 34 14.571 -19.518 -1.873 1.00 1.23 N ATOM 499 CA LYS A 34 14.804 -20.515 -0.834 1.00 21.24 C ATOM 500 C LYS A 34 13.494 -21.166 -0.401 1.00 3.31 C ATOM 501 O LYS A 34 12.457 -20.505 -0.323 1.00 45.23 O ATOM 502 CB LYS A 34 15.490 -19.873 0.374 1.00 54.43 C ATOM 503 CG LYS A 34 17.006 -19.891 0.293 1.00 51.52 C ATOM 504 CD LYS A 34 17.560 -21.287 0.521 1.00 41.51 C ATOM 505 CE LYS A 34 18.978 -21.242 1.069 1.00 24.22 C ATOM 506 NZ LYS A 34 18.995 -21.073 2.548 1.00 11.31 N1+ ATOM 0 H LYS A 34 13.843 -18.839 -1.650 1.00 1.23 H new ATOM 0 HA LYS A 34 15.455 -21.287 -1.246 1.00 21.24 H new ATOM 0 HB2 LYS A 34 15.152 -18.841 0.467 1.00 54.43 H new ATOM 0 HB3 LYS A 34 15.177 -20.394 1.279 1.00 54.43 H new ATOM 0 HG2 LYS A 34 17.323 -19.528 -0.684 1.00 51.52 H new ATOM 0 HG3 LYS A 34 17.419 -19.209 1.036 1.00 51.52 H new ATOM 0 HD2 LYS A 34 16.917 -21.825 1.217 1.00 41.51 H new ATOM 0 HD3 LYS A 34 17.549 -21.842 -0.417 1.00 41.51 H new ATOM 0 HE2 LYS A 34 19.500 -22.161 0.802 1.00 24.22 H new ATOM 0 HE3 LYS A 34 19.522 -20.420 0.603 1.00 24.22 H new ATOM 0 HZ1 LYS A 34 19.979 -21.047 2.883 1.00 11.31 H new ATOM 0 HZ2 LYS A 34 18.519 -20.184 2.801 1.00 11.31 H new ATOM 0 HZ3 LYS A 34 18.498 -21.870 2.994 1.00 11.31 H new ATOM 520 N ILE A 35 13.548 -22.464 -0.122 1.00 55.20 N ATOM 521 CA ILE A 35 12.365 -23.203 0.306 1.00 44.43 C ATOM 522 C ILE A 35 12.697 -24.158 1.446 1.00 10.53 C ATOM 523 O ILE A 35 13.607 -24.979 1.337 1.00 22.20 O ATOM 524 CB ILE A 35 11.751 -24.002 -0.858 1.00 14.03 C ATOM 525 CG1 ILE A 35 12.835 -24.797 -1.589 1.00 44.52 C ATOM 526 CG2 ILE A 35 11.031 -23.069 -1.821 1.00 21.32 C ATOM 527 CD1 ILE A 35 12.307 -25.621 -2.742 1.00 0.21 C ATOM 0 H ILE A 35 14.397 -23.026 -0.184 1.00 55.20 H new ATOM 0 HA ILE A 35 11.640 -22.467 0.653 1.00 44.43 H new ATOM 0 HB ILE A 35 11.024 -24.705 -0.451 1.00 14.03 H new ATOM 0 HG12 ILE A 35 13.591 -24.106 -1.963 1.00 44.52 H new ATOM 0 HG13 ILE A 35 13.331 -25.458 -0.878 1.00 44.52 H new ATOM 0 HG21 ILE A 35 10.603 -23.649 -2.638 1.00 21.32 H new ATOM 0 HG22 ILE A 35 10.235 -22.544 -1.293 1.00 21.32 H new ATOM 0 HG23 ILE A 35 11.739 -22.344 -2.223 1.00 21.32 H new ATOM 0 HD11 ILE A 35 13.131 -26.157 -3.213 1.00 0.21 H new ATOM 0 HD12 ILE A 35 11.573 -26.336 -2.372 1.00 0.21 H new ATOM 0 HD13 ILE A 35 11.836 -24.964 -3.473 1.00 0.21 H new ATOM 539 N TRP A 36 11.951 -24.048 2.539 1.00 74.43 N ATOM 540 CA TRP A 36 12.164 -24.905 3.700 1.00 2.44 C ATOM 541 C TRP A 36 11.090 -24.669 4.756 1.00 23.01 C ATOM 542 O TRP A 36 10.969 -23.571 5.299 1.00 70.03 O ATOM 543 CB TRP A 36 13.549 -24.650 4.298 1.00 63.04 C ATOM 544 CG TRP A 36 13.993 -25.726 5.244 1.00 72.23 C ATOM 545 CD1 TRP A 36 13.201 -26.645 5.870 1.00 55.14 C ATOM 546 CD2 TRP A 36 15.334 -25.991 5.670 1.00 31.12 C ATOM 547 NE1 TRP A 36 13.969 -27.465 6.661 1.00 10.41 N ATOM 548 CE2 TRP A 36 15.280 -27.087 6.555 1.00 53.32 C ATOM 549 CE3 TRP A 36 16.575 -25.413 5.389 1.00 55.12 C ATOM 550 CZ2 TRP A 36 16.419 -27.610 7.159 1.00 14.12 C ATOM 551 CZ3 TRP A 36 17.704 -25.935 5.990 1.00 33.34 C ATOM 552 CH2 TRP A 36 17.621 -27.025 6.867 1.00 50.25 C ATOM 0 H TRP A 36 11.193 -23.374 2.646 1.00 74.43 H new ATOM 0 HA TRP A 36 12.102 -25.943 3.372 1.00 2.44 H new ATOM 0 HB2 TRP A 36 14.276 -24.563 3.490 1.00 63.04 H new ATOM 0 HB3 TRP A 36 13.540 -23.695 4.823 1.00 63.04 H new ATOM 0 HD1 TRP A 36 12.129 -26.717 5.760 1.00 55.14 H new ATOM 0 HE1 TRP A 36 13.618 -28.232 7.235 1.00 10.41 H new ATOM 0 HE3 TRP A 36 16.650 -24.573 4.714 1.00 55.12 H new ATOM 0 HZ2 TRP A 36 16.357 -28.449 7.836 1.00 14.12 H new ATOM 0 HZ3 TRP A 36 18.668 -25.495 5.780 1.00 33.34 H new ATOM 0 HH2 TRP A 36 18.522 -27.410 7.321 1.00 50.25 H new TER 563 TRP A 36